#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342505.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_4342505
loop_
_publ_author_name
'Guillet, Gary L.'
'Gordon, Jesse B.'
'Di Francesco, Gianna N.'
'Calkins, Matthew W.'
'Čižmár, Erik'
'Abboud, Khalil A.'
'Meisel, Mark W.'
'García-Serres, Ricardo'
'Murray, Leslie J.'
_publ_section_title
;
 A family of tri- and dimetallic pyridine dicarboxamide cryptates: unusual
 o,n,o-coordination and facile access to secondary coordination sphere
 hydrogen bonding interactions.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2691
_journal_page_last               2704
_journal_paper_doi               10.1021/ic502873d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C124 H138 F12 Fe3 N14 O25 S4'
_chemical_formula_weight         2748.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.0106(8)
_cell_length_b                   14.0106(8)
_cell_length_c                   40.347(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6858.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            146968
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9033
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10557
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0829P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                9134
_reflns_number_total             10557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502873d_si_002.cif
_cod_data_source_block           gui23
_cod_depositor_comments
'Adding full bibliography for 4342504--4342510.cif.'
_cod_original_cell_volume        6858.9(7)
_cod_database_code               4342505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
Fe1 Fe 0.21529(4) 0.52213(4) 0.608368(14) 0.01813(10) Uani 1 1 d . . .
S1 S 0.0000 0.0000 0.22132(4) 0.0242(3) Uani 1 3 d S . .
F1 F -0.0073(3) 0.0844(3) 0.27799(7) 0.0658(9) Uani 1 1 d . . .
O1 O 0.1795(2) 0.4740(2) 0.66048(6) 0.0230(6) Uani 1 1 d . . .
O2 O 0.2358(2) 0.4785(2) 0.55850(6) 0.0238(5) Uani 1 1 d . . .
O3 O 0.4291(4) 0.5787(3) 0.40828(7) 0.0440(9) Uani 1 1 d . . .
O4 O 0.1483(3) 0.5614(3) 0.81370(7) 0.0372(8) Uani 1 1 d . . .
O5 O 0.3333 0.6667 0.61167(12) 0.0204(8) Uani 1 3 d S . .
O6 O 0.1029(3) 0.0961(3) 0.21289(7) 0.0361(7) Uani 1 1 d . . .
N1 N 0.1383(3) 0.3383(3) 0.69854(7) 0.0228(7) Uani 1 1 d . . .
H1 H 0.134(4) 0.273(4) 0.6971(12) 0.040(14) Uiso 1 1 d . . .
N2 N 0.1924(2) 0.3619(2) 0.61182(8) 0.0185(6) Uani 1 1 d . . .
N3 N 0.2637(3) 0.3579(3) 0.52751(8) 0.0277(8) Uani 1 1 d . . .
H3 H 0.276(3) 0.309(4) 0.5334(9) 0.012(9) Uiso 1 1 d . . .
N4 N 0.0689(3) 0.5146(3) 0.59560(12) 0.0441(10) Uani 1 1 d . . .
C1 C 0.1622(3) 0.3810(3) 0.66801(8) 0.0181(7) Uani 1 1 d . . .
C2 C 0.1659(3) 0.3088(3) 0.64093(8) 0.0199(7) Uani 1 1 d . . .
C3 C 0.1491(3) 0.2035(3) 0.64383(10) 0.0257(8) Uani 1 1 d . . .
H3A H 0.1329 0.1673 0.6647 0.031 Uiso 1 1 calc R . .
C4 C 0.1564(3) 0.1516(3) 0.61520(9) 0.0286(9) Uani 1 1 d . . .
H4A H 0.1448 0.0788 0.6164 0.034 Uiso 1 1 calc R . .
C5 C 0.1809(4) 0.2067(4) 0.58478(10) 0.0297(9) Uani 1 1 d . . .
H5A H 0.1837 0.1716 0.5649 0.036 Uiso 1 1 calc R . .
C6 C 0.2009(3) 0.3133(3) 0.58454(9) 0.0218(8) Uani 1 1 d . . .
C7 C 0.2345(3) 0.3906(3) 0.55539(9) 0.0236(8) Uani 1 1 d . . .
C8 C 0.3031(3) 0.4167(3) 0.49728(8) 0.0261(8) Uani 1 1 d . . .
C9 C 0.2984(3) 0.5113(3) 0.48991(9) 0.0231(8) Uani 1 1 d . . .
H9A H 0.2660 0.5382 0.5052 0.028 Uiso 1 1 calc R . .
C10 C 0.3404(4) 0.5657(4) 0.46050(8) 0.0242(8) Uani 1 1 d . . .
C11 C 0.3891(4) 0.5257(4) 0.43812(9) 0.0325(9) Uani 1 1 d . . .
C12 C 0.3892(5) 0.4278(4) 0.44465(10) 0.0381(11) Uani 1 1 d . . .
C13 C 0.3471(4) 0.3758(4) 0.47465(9) 0.0331(10) Uani 1 1 d . . .
H13A H 0.3485 0.3104 0.4798 0.040 Uiso 1 1 calc R . .
C14 C 0.3333 0.6667 0.44987(15) 0.0212(14) Uani 1 3 d S . .
H14A H 0.3333 0.6667 0.4251 0.025 Uiso 1 3 calc SR . .
C15 C 0.5460(5) 0.6589(5) 0.40978(13) 0.0529(15) Uani 1 1 d . . .
H15A H 0.5894 0.6211 0.4116 0.063 Uiso 1 1 calc R . .
H15B H 0.5621 0.7073 0.4293 0.063 Uiso 1 1 calc R . .
C16 C 0.5750(7) 0.7253(6) 0.37863(15) 0.076(2) Uani 1 1 d . . .
H16A H 0.6535 0.7809 0.3789 0.115 Uiso 1 1 calc R . .
H16B H 0.5312 0.7620 0.3771 0.115 Uiso 1 1 calc R . .
H16C H 0.5593 0.6766 0.3595 0.115 Uiso 1 1 calc R . .
C17 C 0.4268(6) 0.3723(5) 0.41874(12) 0.0601(18) Uani 1 1 d . . .
H17A H 0.4612 0.4255 0.4000 0.072 Uiso 1 1 calc R . .
C18 C 0.5133(6) 0.3502(7) 0.43242(16) 0.075(2) Uani 1 1 d . . .
H18A H 0.5751 0.4190 0.4409 0.112 Uiso 1 1 calc R . .
H18B H 0.5395 0.3206 0.4149 0.112 Uiso 1 1 calc R . .
H18C H 0.4818 0.2965 0.4505 0.112 Uiso 1 1 calc R . .
C19 C 0.3366(8) 0.2719(10) 0.4050(2) 0.155(6) Uani 1 1 d . . .
H19A H 0.3654 0.2413 0.3885 0.232 Uiso 1 1 calc R . .
H19B H 0.2837 0.2885 0.3943 0.232 Uiso 1 1 calc R . .
H19C H 0.2997 0.2181 0.4227 0.232 Uiso 1 1 calc R . .
C20 C 0.1403(3) 0.4001(3) 0.72716(9) 0.0232(8) Uani 1 1 d . . .
C21 C 0.2300(3) 0.5043(3) 0.73347(8) 0.0206(7) Uani 1 1 d . . .
H21A H 0.2887 0.5380 0.7180 0.025 Uiso 1 1 calc R . .
C22 C 0.2328(3) 0.5580(3) 0.76219(8) 0.0219(8) Uani 1 1 d . . .
C23 C 0.1425(3) 0.5074(3) 0.78436(9) 0.0278(9) Uani 1 1 d . . .
C24 C 0.0543(4) 0.4028(4) 0.77860(10) 0.0362(10) Uani 1 1 d . . .
C25 C 0.0546(4) 0.3501(4) 0.74931(10) 0.0318(9) Uani 1 1 d . . .
H25A H -0.0053 0.2786 0.7446 0.038 Uiso 1 1 calc R . .
C26 C 0.3333 0.6667 0.77269(16) 0.0205(14) Uani 1 3 d S . .
H26A H 0.3333 0.6667 0.7975 0.025 Uiso 1 3 calc SR . .
C27 C 0.0982(4) 0.6294(4) 0.81225(12) 0.0436(12) Uani 1 1 d . . .
H27A H 0.0169 0.5827 0.8118 0.052 Uiso 1 1 calc R . .
H27B H 0.1219 0.6751 0.7919 0.052 Uiso 1 1 calc R . .
C28 C 0.1342(5) 0.7024(5) 0.84267(13) 0.0539(15) Uani 1 1 d . . .
H28A H 0.1011 0.7496 0.8423 0.081 Uiso 1 1 calc R . .
H28B H 0.2146 0.7484 0.8428 0.081 Uiso 1 1 calc R . .
H28C H 0.1100 0.6564 0.8626 0.081 Uiso 1 1 calc R . .
C29 C -0.0407(4) 0.3474(4) 0.80321(11) 0.0436(13) Uani 1 1 d . . .
H29A H -0.0204 0.3943 0.8236 0.052 Uiso 1 1 calc R . .
C30 C -0.0565(6) 0.2357(5) 0.81294(15) 0.076(2) Uani 1 1 d . . .
H30A H 0.0126 0.2450 0.8220 0.114 Uiso 1 1 calc R . .
H30B H -0.0777 0.1880 0.7934 0.114 Uiso 1 1 calc R . .
H30C H -0.1146 0.2020 0.8297 0.114 Uiso 1 1 calc R . .
C31 C -0.1479(5) 0.3344(6) 0.78976(18) 0.075(2) Uani 1 1 d . . .
H31A H -0.2061 0.2982 0.8064 0.112 Uiso 1 1 calc R . .
H31B H -0.1689 0.2894 0.7696 0.112 Uiso 1 1 calc R . .
H31C H -0.1380 0.4072 0.7846 0.112 Uiso 1 1 calc R . .
C32 C -0.0098(5) 0.5006(5) 0.5838(2) 0.076(2) Uani 1 1 d . . .
C33 C -0.1156(6) 0.4854(7) 0.5698(2) 0.095(3) Uani 1 1 d . . .
H33A H -0.1268 0.4540 0.5475 0.142 Uiso 1 1 calc R . .
H33B H -0.1122 0.5569 0.5687 0.142 Uiso 1 1 calc R . .
H33C H -0.1770 0.4354 0.5841 0.142 Uiso 1 1 calc R . .
C34 C 0.7753(7) 0.6347(7) 0.6584(2) 0.088(2) Uani 1 1 d . . .
H34A H 0.7446 0.6695 0.6726 0.133 Uiso 1 1 calc R . .
H34B H 0.7156 0.5638 0.6504 0.133 Uiso 1 1 calc R . .
H34C H 0.8130 0.6828 0.6395 0.133 Uiso 1 1 calc R . .
C35 C 0.8526(5) 0.6170(5) 0.6771(2) 0.0680(18) Uani 1 1 d . . .
C36 C 0.8812(6) 0.6460(5) 0.7091(2) 0.071(2) Uani 1 1 d . . .
H36A H 0.8493 0.6833 0.7201 0.086 Uiso 1 1 calc R . .
C37 C 0.9493(7) 0.6268(7) 0.7261(2) 0.099(3) Uani 1 1 d . . .
H37A H 0.9657 0.6523 0.7484 0.118 Uiso 1 1 calc R . .
C38 C 0.9966(6) 0.5725(7) 0.7133(2) 0.083(2) Uani 1 1 d . . .
H38A H 1.0388 0.5513 0.7266 0.099 Uiso 1 1 calc R . .
C39 C 0.9817(5) 0.5493(5) 0.6809(3) 0.091(3) Uani 1 1 d . . .
H39A H 1.0228 0.5202 0.6707 0.109 Uiso 1 1 calc R . .
C40 C 0.9076(6) 0.5659(5) 0.6609(2) 0.077(2) Uani 1 1 d . . .
H40A H 0.8950 0.5446 0.6382 0.092 Uiso 1 1 calc R . .
N5 N 0.6667 0.3333 0.6311(5) 0.109(5) Uani 1 3 d S . .
C41 C 0.6667 0.3333 0.6633(8) 0.117(8) Uani 1 3 d S . .
C42 C 0.6667 0.3333 0.6971(4) 0.074(3) Uani 1 3 d S . .
H42A H 0.6668 0.2674 0.7052 0.112 Uiso 0.33 1 d PR . .
C45 C 0.0000 0.0000 0.26655(19) 0.0406(18) Uani 1 3 d S . .
S2 S 0.9062(6) 0.2217(6) 0.53835(16) 0.0906(9) Uani 0.65 1 d PD A 1
O7 O 1.0026(6) 0.2195(7) 0.5463(2) 0.0906(9) Uani 0.65 1 d PD A 1
O8 O 0.8164(7) 0.1303(7) 0.5236(3) 0.0906(9) Uani 0.65 1 d PD A 1
O9 O 0.8754(7) 0.2630(6) 0.56579(19) 0.0906(9) Uani 0.65 1 d PD A 1
C48 C 0.9522(6) 0.3318(7) 0.5059(2) 0.0906(9) Uani 0.65 1 d PD A 1
F2 F 1.0356(6) 0.4257(6) 0.51859(19) 0.0906(9) Uani 0.65 1 d PD A 1
F3 F 0.8636(5) 0.3423(5) 0.49866(17) 0.0906(9) Uani 0.65 1 d PD A 1
F4 F 0.9815(6) 0.2922(5) 0.47958(15) 0.0906(9) Uani 0.65 1 d PD A 1
S2' S 0.9042(8) 0.2197(10) 0.5357(3) 0.100(2) Uani 0.35 1 d PD B 2
O7' O 0.9789(9) 0.2358(13) 0.5611(4) 0.100(2) Uani 0.35 1 d PD B 2
O8' O 0.8391(11) 0.1167(10) 0.5203(5) 0.100(2) Uani 0.35 1 d PD B 2
O9' O 0.8415(9) 0.2596(10) 0.5517(3) 0.100(2) Uani 0.35 1 d PD B 2
C48' C 0.9694(10) 0.2933(11) 0.5013(3) 0.100(2) Uani 0.35 1 d PD B 2
F2' F 1.0189(9) 0.4035(10) 0.5062(3) 0.100(2) Uani 0.35 1 d PD B 2
F3' F 0.9129(8) 0.2960(10) 0.4743(3) 0.100(2) Uani 0.35 1 d PD B 2
F4' F 1.0457(8) 0.2796(9) 0.4847(3) 0.100(2) Uani 0.35 1 d PD B 2
N6 N 1.102(5) 1.064(5) 0.5424(14) 0.094(12) Uiso 0.11 1 d PG C -6
C43 C 1.020(6) 1.017(12) 0.5199(9) 0.094(12) Uiso 0.11 1 d PG C -6
C44 C 0.986(8) 1.000(19) 0.4866(10) 0.094(12) Uiso 0.11 1 d PG C -6
H44A H 1.0506 1.0413 0.4722 0.141 Uiso 0.11 1 calc PR C -6
H44B H 0.9342 1.0268 0.4830 0.141 Uiso 0.11 1 calc PR C -6
H44C H 0.9504 0.9217 0.4813 0.141 Uiso 0.11 1 calc PR C -6
N7 N 0.833(6) 0.818(6) 0.4605(14) 0.106(14) Uiso 0.11 1 d PG D -4
C46 C 0.870(7) 0.881(5) 0.4332(15) 0.106(14) Uiso 0.11 1 d PG D -4
C47 C 0.907(8) 0.912(7) 0.4013(15) 0.106(14) Uiso 0.11 1 d PG D -4
H47A H 0.9878 0.9538 0.4012 0.159 Uiso 0.11 1 calc PR D -4
H47B H 0.8783 0.9574 0.3924 0.159 Uiso 0.11 1 calc PR D -4
H47C H 0.8816 0.8458 0.3875 0.159 Uiso 0.11 1 calc PR D -4
N7' N 0.948(5) 0.952(5) 0.3783(13) 0.094(12) Uiso 0.11 1 d PG E -5
C46' C 0.868(6) 0.867(4) 0.3956(14) 0.094(12) Uiso 0.11 1 d PG E -5
C47' C 0.809(6) 0.842(6) 0.4251(15) 0.094(12) Uiso 0.11 1 d PG E -5
H47D H 0.7792 0.7632 0.4301 0.141 Uiso 0.11 1 calc PR E -5
H47E H 0.7489 0.8574 0.4230 0.141 Uiso 0.11 1 calc PR E -5
H47F H 0.8585 0.8861 0.4431 0.141 Uiso 0.11 1 calc PR E -5
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'
F F 0.0171 0.0103 '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'
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
O5 Fe1 N4 112.98(12) . .
O5 Fe1 N2 136.83(8) . .
N4 Fe1 N2 110.09(14) . .
O5 Fe1 O2 101.63(17) . .
N4 Fe1 O2 91.30(15) . .
N2 Fe1 O2 74.40(11) . .
O5 Fe1 O1 101.97(17) . .
N4 Fe1 O1 98.91(15) . .
N2 Fe1 O1 73.69(11) . .
O2 Fe1 O1 148.08(10) . .
O6 S1 O6 114.58(10) 2 .
O6 S1 O6 114.57(10) 2 3
O6 S1 O6 114.57(10) . 3
O6 S1 C45 103.70(14) 2 .
O6 S1 C45 103.70(14) . .
O6 S1 C45 103.70(14) 3 .
C1 O1 Fe1 117.0(2) . .
C7 O2 Fe1 116.2(2) . .
C11 O3 C15 112.2(4) . .
C23 O4 C27 114.3(3) . .
Fe1 O5 Fe1 119.50(4) 3_565 .
Fe1 O5 Fe1 119.50(4) 3_565 2_665
Fe1 O5 Fe1 119.50(4) . 2_665
C1 N1 C20 123.1(3) . .
C1 N1 H1 106(3) . .
C20 N1 H1 130(3) . .
C6 N2 C2 120.7(3) . .
C6 N2 Fe1 119.1(3) . .
C2 N2 Fe1 120.1(2) . .
C7 N3 C8 127.8(4) . .
C7 N3 H3 105(3) . .
C8 N3 H3 123(3) . .
C32 N4 Fe1 167.4(6) . .
O1 C1 N1 124.8(3) . .
O1 C1 C2 118.3(3) . .
N1 C1 C2 116.9(3) . .
N2 C2 C3 121.4(3) . .
N2 C2 C1 110.8(3) . .
C3 C2 C1 127.7(3) . .
C2 C3 C4 118.0(3) . .
C2 C3 H3A 121.0 . .
C4 C3 H3A 121.0 . .
C3 C4 C5 120.1(4) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 117.8(4) . .
C6 C5 H5A 121.1 . .
C4 C5 H5A 121.1 . .
N2 C6 C5 121.9(3) . .
N2 C6 C7 110.7(3) . .
C5 C6 C7 127.4(3) . .
O2 C7 N3 124.7(4) . .
O2 C7 C6 118.9(3) . .
N3 C7 C6 116.4(3) . .
C13 C8 C9 119.9(3) . .
C13 C8 N3 116.9(4) . .
C9 C8 N3 123.1(3) . .
C10 C9 C8 120.1(3) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C9 C10 C11 119.5(4) . .
C9 C10 C14 123.2(4) . .
C11 C10 C14 117.2(4) . .
O3 C11 C12 119.6(4) . .
O3 C11 C10 119.6(4) . .
C12 C11 C10 120.6(4) . .
C13 C12 C11 118.1(4) . .
C13 C12 C17 119.4(4) . .
C11 C12 C17 122.3(4) . .
C8 C13 C12 121.6(4) . .
C8 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C10 C14 C10 112.5(2) 3_565 2_665
C10 C14 C10 112.5(2) 3_565 .
C10 C14 C10 112.5(2) 2_665 .
C10 C14 H14A 106.3 3_565 .
C10 C14 H14A 106.3 2_665 .
C10 C14 H14A 106.3 . .
O3 C15 C16 107.3(5) . .
O3 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
O3 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 110.1(6) . .
C19 C17 C12 113.3(6) . .
C18 C17 C12 111.7(5) . .
C19 C17 H17A 107.1 . .
C18 C17 H17A 107.1 . .
C12 C17 H17A 107.1 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 121.0(3) . .
C25 C20 N1 117.8(4) . .
C21 C20 N1 121.0(3) . .
C22 C21 C20 119.5(3) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
C21 C22 C23 119.0(3) . .
C21 C22 C26 122.6(4) . .
C23 C22 C26 118.2(4) . .
C24 C23 O4 120.0(3) . .
C24 C23 C22 121.7(3) . .
O4 C23 C22 118.1(4) . .
C23 C24 C25 117.7(4) . .
C23 C24 C29 121.3(4) . .
C25 C24 C29 121.0(4) . .
C20 C25 C24 120.9(4) . .
C20 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C22 C26 C22 112.6(2) . 3_565
C22 C26 C22 112.6(2) . 2_665
C22 C26 C22 112.6(2) 3_565 2_665
C22 C26 H26A 106.1 . .
C22 C26 H26A 106.1 3_565 .
C22 C26 H26A 106.1 2_665 .
O4 C27 C28 107.8(4) . .
O4 C27 H27A 110.1 . .
C28 C27 H27A 110.1 . .
O4 C27 H27B 110.1 . .
C28 C27 H27B 110.1 . .
H27A C27 H27B 108.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C31 110.0(5) . .
C30 C29 C24 109.5(4) . .
C31 C29 C24 112.8(5) . .
C30 C29 H29A 108.1 . .
C31 C29 H29A 108.1 . .
C24 C29 H29A 108.1 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N4 C32 C33 176.4(9) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C34 125.8(7) . .
C36 C35 C40 115.5(7) . .
C34 C35 C40 118.7(8) . .
C37 C36 C35 125.2(6) . .
C37 C36 H36A 117.4 . .
C35 C36 H36A 117.4 . .
C36 C37 C38 122.2(9) . .
C36 C37 H37A 118.9 . .
C38 C37 H37A 118.9 . .
C37 C38 C39 117.1(9) . .
C37 C38 H38A 121.5 . .
C39 C38 H38A 121.5 . .
C38 C39 C40 123.5(7) . .
C38 C39 H39A 118.3 . .
C40 C39 H39A 118.3 . .
C39 C40 C35 116.0(8) . .
C39 C40 H40A 122.0 . .
C35 C40 H40A 122.0 . .
N5 C41 C42 180.000(7) . .
C41 C42 H42A 109.5 . .
F1 C45 F1 108.5(4) 3 2
F1 C45 F1 108.5(4) 3 .
F1 C45 F1 108.5(4) 2 .
F1 C45 S1 110.5(3) 3 .
F1 C45 S1 110.5(3) 2 .
F1 C45 S1 110.5(3) . .
O8 S2 O7 120.8(8) . .
O8 S2 O9 112.8(8) . .
O7 S2 O9 108.9(7) . .
O8 S2 C48 103.7(6) . .
O7 S2 C48 103.9(6) . .
O9 S2 C48 105.1(6) . .
F2 C48 F3 111.8(7) . .
F2 C48 F4 113.8(8) . .
F3 C48 F4 110.9(8) . .
F2 C48 S2 108.2(7) . .
F3 C48 S2 106.5(6) . .
F4 C48 S2 105.1(6) . .
O7' S2' O8' 122.4(13) . .
O7' S2' O9' 99.4(12) . .
O8' S2' O9' 113.3(11) . .
O7' S2' C48' 111.7(9) . .
O8' S2' C48' 98.0(10) . .
O9' S2' C48' 112.7(10) . .
F4' C48' F2' 104.1(13) . .
F4' C48' F3' 97.0(11) . .
F2' C48' F3' 93.4(10) . .
F4' C48' S2' 122.7(9) . .
F2' C48' S2' 112.7(10) . .
F3' C48' S2' 121.9(10) . .
N6 C43 C44 149.2(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N7 C46 C47 159.4 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N7' C46' C47' 142.89(8) . .
C46' C47' H47D 109.5 . .
C46' C47' H47E 109.5 . .
H47D C47' H47E 109.5 . .
C46' C47' H47F 109.5 . .
H47D C47' H47F 109.5 . .
H47E C47' H47F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 1.8721(6) .
Fe1 N4 2.066(4) .
Fe1 N2 2.107(3) .
Fe1 O2 2.164(2) .
Fe1 O1 2.188(2) .
S1 O6 1.437(3) 2
S1 O6 1.437(3) .
S1 O6 1.437(3) 3
S1 C45 1.825(8) .
F1 C45 1.320(4) .
O1 C1 1.238(5) .
O2 C7 1.229(5) .
O3 C11 1.378(5) .
O3 C15 1.452(8) .
O4 C23 1.385(5) .
O4 C27 1.440(6) .
O5 Fe1 1.8721(6) 3_565
O5 Fe1 1.8721(6) 2_665
N1 C1 1.337(5) .
N1 C20 1.435(5) .
N1 H1 0.88(6) .
N2 C6 1.331(5) .
N2 C2 1.340(5) .
N3 C7 1.353(5) .
N3 C8 1.420(5) .
N3 H3 0.82(4) .
N4 C32 1.124(7) .
C1 C2 1.508(5) .
C2 C3 1.377(6) .
C3 C4 1.396(5) .
C3 H3A 0.9500 .
C4 C5 1.398(5) .
C4 H4A 0.9500 .
C5 C6 1.375(6) .
C5 H5A 0.9500 .
C6 C7 1.506(5) .
C8 C13 1.376(5) .
C8 C9 1.391(6) .
C9 C10 1.374(5) .
C9 H9A 0.9500 .
C10 C11 1.405(6) .
C10 C14 1.528(4) .
C11 C12 1.399(6) .
C12 C13 1.383(6) .
C12 C17 1.544(6) .
C13 H13A 0.9500 .
C14 C10 1.528(4) 3_565
C14 C10 1.528(4) 2_665
C14 H14A 1.0000 .
C15 C16 1.494(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.451(12) .
C17 C18 1.497(9) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C25 1.376(6) .
C20 C21 1.393(6) .
C21 C22 1.372(5) .
C21 H21A 0.9500 .
C22 C23 1.416(5) .
C22 C26 1.529(4) .
C23 C24 1.385(6) .
C24 C25 1.395(6) .
C24 C29 1.525(6) .
C25 H25A 0.9500 .
C26 C22 1.529(4) 3_565
C26 C22 1.529(4) 2_665
C26 H26A 1.0000 .
C27 C28 1.514(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.518(8) .
C29 C31 1.520(9) .
C29 H29A 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.498(9) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.440(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.353(11) .
C35 C40 1.445(9) .
C36 C37 1.307(12) .
C36 H36A 0.9500 .
C37 C38 1.338(11) .
C37 H37A 0.9500 .
C38 C39 1.339(12) .
C38 H38A 0.9500 .
C39 C40 1.423(12) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
N5 C41 1.30(3) .
C41 C42 1.36(3) .
C42 H42A 0.9800 .
C45 F1 1.320(4) 3
C45 F1 1.320(4) 2
S2 O8 1.403(5) .
S2 O7 1.404(5) .
S2 O9 1.412(5) .
S2 C48 1.873(13) .
C48 F2 1.349(5) .
C48 F3 1.353(5) .
C48 F4 1.355(5) .
S2' O7' 1.403(5) .
S2' O8' 1.407(5) .
S2' O9' 1.411(5) .
S2' C48' 1.697(18) .
C48' F4' 1.353(5) .
C48' F2' 1.354(5) .
C48' F3' 1.358(5) .
N6 C43 1.3470(14) .
C43 C44 1.4087 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N7 C46 1.3442 .
C46 C47 1.3756 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
N7' C46' 1.3489 .
C46' C47' 1.3879 .
C47' H47D 0.9800 .
C47' H47E 0.9800 .
C47' H47F 0.9800 .
