#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:09:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000166.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_7000166
loop_
_publ_author_name
'Jin, Longfei'
'Yu, Hui'
'Wu, Shuxiang'
'Xiao, Fengping'
_publ_section_title
;
 Iron(iii) coordination induced novel 18-metallacrown-6 complex:
 esterification and isolation of the ligand
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              197
_journal_page_last               201
_journal_paper_doi               10.1039/b814093f
_journal_year                    2009
_chemical_formula_sum            'C82 H98 Fe6 N12 O42'
_chemical_formula_weight         2258.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.8750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.737(3)
_cell_length_b                   14.1772(11)
_cell_length_c                   25.247(2)
_cell_measurement_reflns_used    7703
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.16
_cell_volume                     9634.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48338
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0544
_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)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                6980
_reflns_number_total             9360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814093f.txt
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9633.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.45401(10) 0.5617(2) 1.16911(12) 0.0304(6) Uani 1 1 d . . .
C2 C 0.01342(10) 0.8631(2) 0.82409(12) 0.0300(7) Uani 1 1 d . . .
C3 C -0.03387(11) 0.8851(2) 0.81603(13) 0.0382(7) Uani 1 1 d . . .
H3 H -0.0559 0.8365 0.8108 0.046 Uiso 1 1 calc R . .
C4 C -0.04843(11) 0.9768(2) 0.81569(15) 0.0446(8) Uani 1 1 d . . .
H4 H -0.0801 0.9897 0.8101 0.054 Uiso 1 1 calc R . .
C5 C -0.01627(12) 1.0497(2) 0.82366(16) 0.0509(9) Uani 1 1 d . . .
H5 H -0.0259 1.1118 0.8242 0.061 Uiso 1 1 calc R . .
C6 C 0.46952(11) 0.4697(2) 1.16915(15) 0.0433(8) Uani 1 1 d . . .
H6 H 0.4481 0.4201 1.1642 0.052 Uiso 1 1 calc R . .
C7 C 0.40467(10) 0.5758(2) 1.16392(12) 0.0291(6) Uani 1 1 d . . .
C8 C 0.17726(10) 0.7531(2) 0.84755(12) 0.0340(7) Uani 1 1 d . . .
C9 C 0.22673(12) 0.7385(2) 0.85128(16) 0.0468(9) Uani 1 1 d . . .
H9 H 0.2547 0.7418 0.8892 0.056 Uiso 1 1 calc R . .
C10 C 0.23344(14) 0.7211(3) 0.80403(19) 0.0614(10) Uani 1 1 d . . .
H10 H 0.2658 0.7118 0.8112 0.074 Uiso 1 1 calc R . .
C11 C 0.19261(17) 0.7156(3) 0.74048(19) 0.0682(11) Uani 1 1 d . . .
C12 C 0.1740(3) 0.6925(5) 0.6386(2) 0.0945(13) Uani 1 1 d . . .
H12A H 0.1495 0.6458 0.6331 0.142 Uiso 1 1 calc R . .
H12B H 0.1902 0.6752 0.6157 0.142 Uiso 1 1 calc R . .
H12C H 0.1580 0.7526 0.6249 0.142 Uiso 1 1 calc R . .
C13 C 0.24124(11) 0.5503(2) 1.22529(13) 0.0410(8) Uani 1 1 d . . .
C14 C 0.29348(12) 0.5361(2) 1.25973(13) 0.0432(8) Uani 1 1 d . . .
C15 C 0.31425(15) 0.5327(3) 1.32233(16) 0.0713(13) Uani 1 1 d . . .
H15 H 0.3483 0.5239 1.3458 0.086 Uiso 1 1 calc R . .
C16 C 0.28593(18) 0.5421(4) 1.35043(18) 0.0968(18) Uani 1 1 d . . .
H16 H 0.3011 0.5404 1.3924 0.116 Uiso 1 1 calc R . .
C17 C 0.23515(16) 0.5539(4) 1.31699(18) 0.0974(19) Uani 1 1 d . . .
H17 H 0.2159 0.5589 1.3361 0.117 Uiso 1 1 calc R . .
C18 C 0.21392(14) 0.5580(3) 1.25614(16) 0.0657(12) Uani 1 1 d . . .
H18 H 0.1797 0.5663 1.2338 0.079 Uiso 1 1 calc R . .
C19 C 0.21473(11) 0.5553(2) 1.15944(13) 0.0349(7) Uani 1 1 d . . .
C20 C 0.23114(10) 0.5266(2) 1.03636(12) 0.0319(7) Uani 1 1 d . . .
C21 C 0.20333(11) 0.5122(3) 0.96937(13) 0.0403(8) Uani 1 1 d . . .
H21 H 0.1970 0.5647 0.9446 0.048 Uiso 1 1 calc R . .
C22 C 0.18720(12) 0.4289(3) 0.94311(14) 0.0467(9) Uani 1 1 d . . .
H22 H 0.1715 0.4263 0.9011 0.056 Uiso 1 1 calc R . .
C23 C 0.19241(12) 0.3412(3) 0.97579(16) 0.0467(8) Uani 1 1 d . . .
C24 C 0.16749(17) 0.1797(3) 0.9659(2) 0.0802(14) Uani 1 1 d . . .
H24A H 0.2012 0.1635 0.9942 0.120 Uiso 1 1 calc R . .
H24B H 0.1537 0.1324 0.9349 0.120 Uiso 1 1 calc R . .
H24C H 0.1483 0.1832 0.9866 0.120 Uiso 1 1 calc R . .
C25 C 0.05248(17) 0.5644(4) 1.0849(2) 0.0946(16) Uani 1 1 d . . .
H25A H 0.0197 0.5436 1.0564 0.142 Uiso 1 1 calc R . .
H25B H 0.0508 0.6029 1.1152 0.142 Uiso 1 1 calc R . .
H25C H 0.0732 0.5106 1.1038 0.142 Uiso 1 1 calc R . .
C26 C 0.06765(10) 0.4494(2) 0.91088(13) 0.0328(7) Uani 1 1 d . . .
C27 C 0.08159(10) 0.4075(2) 0.96745(14) 0.0359(7) Uani 1 1 d . . .
C28 C 0.06888(12) 0.3126(2) 0.96807(17) 0.0496(9) Uani 1 1 d . . .
H28 H 0.0774 0.2836 1.0049 0.059 Uiso 1 1 calc R . .
C29 C 0.04423(14) 0.2619(3) 0.91588(17) 0.0575(10) Uani 1 1 d . . .
H29 H 0.0364 0.1990 0.9177 0.069 Uiso 1 1 calc R . .
C30 C 0.03084(14) 0.3020(3) 0.86096(18) 0.0577(10) Uani 1 1 d . . .
H30 H 0.0141 0.2670 0.8256 0.069 Uiso 1 1 calc R . .
C31 C 0.04248(12) 0.3948(2) 0.85877(15) 0.0457(8) Uani 1 1 d . . .
H31 H 0.0333 0.4221 0.8214 0.055 Uiso 1 1 calc R . .
C32 C 0.07950(10) 0.5474(2) 0.90399(13) 0.0313(7) Uani 1 1 d . . .
C33 C 0.13586(10) 0.7458(2) 0.98515(13) 0.0336(7) Uani 1 1 d . . .
C34 C 0.15494(12) 0.8392(2) 0.97860(13) 0.0408(8) Uani 1 1 d . . .
H34 H 0.1802 0.8374 0.9684 0.049 Uiso 1 1 calc R . .
C35 C 0.14088(13) 0.9237(2) 0.98531(14) 0.0474(9) Uani 1 1 d . . .
H35 H 0.1588 0.9750 0.9831 0.057 Uiso 1 1 calc R . .
C36 C 0.09904(14) 0.9432(3) 0.99593(16) 0.0528(9) Uani 1 1 d . . .
C37 C 0.0594(2) 1.0608(4) 1.0239(3) 0.0842(2) Uani 1 1 d . . .
H37A H 0.0284 1.0578 0.9869 0.126 Uiso 1 1 calc R . .
H37B H 0.0650 1.1242 1.0392 0.126 Uiso 1 1 calc R . .
H37C H 0.0582 1.0191 1.0532 0.126 Uiso 1 1 calc R . .
C38 C 0.06416(16) 0.5878(3) 0.72714(18) 0.0674(12) Uani 1 1 d . . .
H38A H 0.0952 0.5602 0.7560 0.101 Uiso 1 1 calc R . .
H38B H 0.0653 0.6023 0.6907 0.101 Uiso 1 1 calc R . .
H38C H 0.0377 0.5441 0.7183 0.101 Uiso 1 1 calc R . .
Fe1 Fe 0.312582(14) 0.52375(3) 1.155660(18) 0.03287(11) Uani 1 1 d . . .
Fe2 Fe 0.132361(14) 0.57546(3) 1.042226(17) 0.03222(11) Uani 1 1 d . . .
Fe3 Fe 0.086017(14) 0.70893(3) 0.842204(17) 0.02997(11) Uani 1 1 d . . .
N1 N 0.11317(8) 0.83841(16) 0.83987(10) 0.0291(5) Uani 1 1 d . . .
N2 N 0.33956(8) 0.66123(17) 1.15687(10) 0.0318(6) Uani 1 1 d . . .
N3 N 0.23876(8) 0.54472(17) 1.12810(10) 0.0319(6) Uani 1 1 d . . .
N4 N 0.20635(8) 0.54384(17) 1.06526(10) 0.0323(6) Uani 1 1 d . . .
N5 N 0.10289(8) 0.60242(17) 0.95186(10) 0.0314(5) Uani 1 1 d . . .
N6 N 0.11280(9) 0.69323(17) 0.93635(11) 0.0342(6) Uani 1 1 d . . .
O1 O 0.02473(7) 0.77193(14) 0.82341(9) 0.0349(5) Uani 1 1 d . . .
O2 O 0.37972(7) 0.50289(14) 1.16361(9) 0.0377(5) Uani 1 1 d . . .
O3 O 0.15385(7) 0.67988(14) 0.85091(9) 0.0384(5) Uani 1 1 d . . .
O4 O 0.14968(12) 0.7243(3) 0.72449(13) 0.0893(10) Uani 1 1 d . . .
O5 O 0.21099(14) 0.6987(3) 0.70321(16) 0.1044(11) Uani 1 1 d . . .
O6 O 0.30367(10) 0.37804(18) 1.14642(13) 0.0623(7) Uani 1 1 d D . .
H6A H 0.3162(14) 0.331(2) 1.1747(12) 0.093 Uiso 1 1 d D . .
H6B H 0.3115(13) 0.354(3) 1.1233(11) 0.093 Uiso 1 1 d D . .
O7 O 0.32257(8) 0.52526(18) 1.23539(9) 0.0489(6) Uani 1 1 d . . .
O8 O 0.16749(7) 0.56980(16) 1.13216(9) 0.0413(5) Uani 1 1 d . . .
O9 O 0.27835(7) 0.52009(16) 1.06232(9) 0.0387(5) Uani 1 1 d . . .
O10 O 0.21723(10) 0.33040(18) 1.02964(12) 0.0629(7) Uani 1 1 d . . .
O11 O 0.16644(9) 0.27206(18) 0.93816(12) 0.0623(7) Uani 1 1 d . . .
O12 O 0.07294(8) 0.61831(19) 1.05422(10) 0.0547(6) Uani 1 1 d . . .
H12 H 0.0587 0.6766 1.0385 0.066 Uiso 1 1 calc R . .
O13 O 0.10563(8) 0.45213(16) 1.01961(9) 0.0449(6) Uani 1 1 d . . .
O14 O 0.06706(8) 0.57785(14) 0.85086(9) 0.0390(5) Uani 1 1 d . . .
O15 O 0.14642(8) 0.71757(15) 1.03779(9) 0.0410(5) Uani 1 1 d . . .
O16 O 0.06725(10) 0.8875(2) 0.98926(14) 0.0749(8) Uani 1 1 d . . .
O17 O 0.09958(10) 1.03247(19) 1.01255(13) 0.0697(8) Uani 1 1 d . . .
O18 O 0.05583(8) 0.67239(15) 0.75171(9) 0.0413(5) Uani 1 1 d . . .
H18A H 0.0344 0.7161 0.7239 0.050 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'
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
_geom_angle_publ_flag
C6 C1 C2 119.0(3) . 7_567 ?
C6 C1 C7 117.8(3) . . ?
C2 C1 C7 123.1(3) 7_567 . ?
O1 C2 C3 118.0(3) . . ?
O1 C2 C1 123.7(2) . 7_567 ?
C3 C2 C1 118.2(3) . 7_567 ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.8(3) . 7_567 ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 7_567 . ?
C5 C6 C1 121.4(3) 7_567 . ?
C5 C6 H6 119.3 7_567 . ?
C1 C6 H6 119.3 . . ?
O2 C7 N1 121.0(3) . 7_567 ?
O2 C7 C1 118.5(2) . . ?
N1 C7 C1 120.4(3) 7_567 . ?
O3 C8 N2 123.0(3) . 7_567 ?
O3 C8 C9 117.9(3) . . ?
N2 C8 C9 119.0(3) 7_567 . ?
C10 C9 C8 124.4(3) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C11 124.2(3) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
O4 C11 O5 124.1(4) . . ?
O4 C11 C10 125.6(4) . . ?
O5 C11 C10 110.3(4) . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.3(3) . . ?
C18 C13 C19 118.4(3) . . ?
C14 C13 C19 123.2(3) . . ?
O7 C14 C15 119.0(3) . . ?
O7 C14 C13 123.5(3) . . ?
C15 C14 C13 117.5(3) . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 122.7(3) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
O8 C19 N3 120.5(3) . . ?
O8 C19 C13 118.9(3) . . ?
N3 C19 C13 120.6(3) . . ?
O9 C20 N4 123.5(3) . . ?
O9 C20 C21 117.3(2) . . ?
N4 C20 C21 119.2(2) . . ?
C22 C21 C20 123.9(3) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C23 124.3(3) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
O10 C23 O11 123.2(3) . . ?
O10 C23 C22 125.7(3) . . ?
O11 C23 C22 111.1(3) . . ?
O11 C24 H24A 109.5 . . ?
O11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.7(3) . . ?
C31 C26 C32 118.0(3) . . ?
C27 C26 C32 123.2(3) . . ?
O13 C27 C28 118.3(3) . . ?
O13 C27 C26 124.0(3) . . ?
C28 C27 C26 117.8(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.0(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C26 122.1(3) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
O14 C32 N5 121.0(3) . . ?
O14 C32 C26 118.6(2) . . ?
N5 C32 C26 120.5(3) . . ?
O15 C33 N6 123.5(3) . . ?
O15 C33 C34 118.7(3) . . ?
N6 C33 C34 117.5(3) . . ?
C35 C34 C33 128.7(3) . . ?
C35 C34 H34 115.6 . . ?
C33 C34 H34 115.6 . . ?
C34 C35 C36 124.7(3) . . ?
C34 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
O16 C36 O17 123.6(4) . . ?
O16 C36 C35 125.3(4) . . ?
O17 C36 C35 111.1(3) . . ?
O17 C37 H37A 109.5 . . ?
O17 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O17 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O18 C38 H38A 109.5 . . ?
O18 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O18 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 Fe1 O2 105.49(9) . . ?
O7 Fe1 N3 86.76(9) . . ?
O2 Fe1 N3 167.74(9) . . ?
O7 Fe1 O9 161.70(9) . . ?
O2 Fe1 O9 92.48(8) . . ?
N3 Fe1 O9 75.27(8) . . ?
O7 Fe1 O6 94.34(11) . . ?
O2 Fe1 O6 86.44(9) . . ?
N3 Fe1 O6 92.39(10) . . ?
O9 Fe1 O6 83.13(10) . . ?
O7 Fe1 N2 96.53(10) . . ?
O2 Fe1 N2 75.86(9) . . ?
N3 Fe1 N2 103.52(9) . . ?
O9 Fe1 N2 91.13(9) . . ?
O6 Fe1 N2 161.17(10) . . ?
O13 Fe2 O8 102.92(9) . . ?
O13 Fe2 N5 86.69(9) . . ?
O8 Fe2 N5 170.12(10) . . ?
O13 Fe2 O15 161.64(8) . . ?
O8 Fe2 O15 95.07(9) . . ?
N5 Fe2 O15 75.51(9) . . ?
O13 Fe2 O12 91.71(10) . . ?
O8 Fe2 O12 82.90(9) . . ?
N5 Fe2 O12 99.26(9) . . ?
O15 Fe2 O12 86.83(10) . . ?
O13 Fe2 N4 98.04(10) . . ?
O8 Fe2 N4 75.98(9) . . ?
N5 Fe2 N4 100.69(9) . . ?
O15 Fe2 N4 89.79(9) . . ?
O12 Fe2 N4 158.23(9) . . ?
O1 Fe3 O14 99.01(9) . . ?
O1 Fe3 N1 86.58(9) . . ?
O14 Fe3 N1 173.67(9) . . ?
O1 Fe3 O3 162.17(9) . . ?
O14 Fe3 O3 97.96(9) . . ?
N1 Fe3 O3 76.78(9) . . ?
O1 Fe3 O18 88.87(8) . . ?
O14 Fe3 O18 83.61(8) . . ?
N1 Fe3 O18 99.53(9) . . ?
O3 Fe3 O18 87.61(8) . . ?
O1 Fe3 N6 97.42(9) . . ?
O14 Fe3 N6 75.79(8) . . ?
N1 Fe3 N6 100.67(9) . . ?
O3 Fe3 N6 92.00(9) . . ?
O18 Fe3 N6 159.15(9) . . ?
C7 N1 N2 112.4(2) 7_567 7_567 ?
C7 N1 Fe3 132.38(19) 7_567 . ?
N2 N1 Fe3 115.26(17) 7_567 . ?
C8 N2 N1 110.8(2) 7_567 7_567 ?
C8 N2 Fe1 136.2(2) 7_567 . ?
N1 N2 Fe1 112.89(17) 7_567 . ?
C19 N3 N4 112.2(2) . . ?
C19 N3 Fe1 131.19(19) . . ?
N4 N3 Fe1 116.51(17) . . ?
C20 N4 N3 110.1(2) . . ?
C20 N4 Fe2 136.75(19) . . ?
N3 N4 Fe2 113.05(17) . . ?
C32 N5 N6 112.2(2) . . ?
C32 N5 Fe2 131.5(2) . . ?
N6 N5 Fe2 116.02(17) . . ?
C33 N6 N5 110.2(2) . . ?
C33 N6 Fe3 137.1(2) . . ?
N5 N6 Fe3 112.67(16) . . ?
C2 O1 Fe3 132.29(17) . . ?
C7 O2 Fe1 117.79(18) . . ?
C8 O3 Fe3 113.96(18) . . ?
C11 O5 C12 115.3(4) . . ?
Fe1 O6 H6A 131(2) . . ?
Fe1 O6 H6B 115(3) . . ?
H6A O6 H6B 96(2) . . ?
C14 O7 Fe1 134.71(19) . . ?
C19 O8 Fe2 117.84(19) . . ?
C20 O9 Fe1 114.25(18) . . ?
C23 O11 C24 116.5(3) . . ?
C25 O12 Fe2 124.7(2) . . ?
C25 O12 H12 117.7 . . ?
Fe2 O12 H12 117.7 . . ?
C27 O13 Fe2 134.0(2) . . ?
C32 O14 Fe3 118.36(18) . . ?
C33 O15 Fe2 114.02(19) . . ?
C36 O17 C37 116.3(3) . . ?
C38 O18 Fe3 127.5(2) . . ?
C38 O18 H18A 116.2 . . ?
Fe3 O18 H18A 116.2 . . ?
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
C1 C6 1.388(4) . ?
C1 C2 1.415(4) 7_567 ?
C1 C7 1.471(4) . ?
C2 O1 1.341(3) . ?
C2 C3 1.402(4) . ?
C2 C1 1.415(4) 7_567 ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) 7_567 ?
C5 H5 0.9300 . ?
C6 C5 1.386(4) 7_567 ?
C6 H6 0.9300 . ?
C7 O2 1.285(3) . ?
C7 N1 1.318(4) 7_567 ?
C8 O3 1.289(4) . ?
C8 N2 1.303(4) 7_567 ?
C8 C9 1.492(4) . ?
C9 C10 1.328(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.487(6) . ?
C10 H10 0.9300 . ?
C11 O4 1.185(5) . ?
C11 O5 1.332(5) . ?
C12 O5 1.474(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.399(5) . ?
C13 C14 1.424(4) . ?
C13 C19 1.457(4) . ?
C14 O7 1.316(4) . ?
C14 C15 1.390(5) . ?
C15 C16 1.369(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.350(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O8 1.288(3) . ?
C19 N3 1.326(4) . ?
C20 O9 1.275(3) . ?
C20 N4 1.308(4) . ?
C20 C21 1.496(4) . ?
C21 C22 1.327(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.458(5) . ?
C22 H22 0.9300 . ?
C23 O10 1.205(4) . ?
C23 O11 1.329(4) . ?
C24 O11 1.477(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O12 1.432(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.395(4) . ?
C26 C27 1.409(4) . ?
C26 C32 1.468(4) . ?
C27 O13 1.319(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.365(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O14 1.279(3) . ?
C32 N5 1.322(3) . ?
C33 O15 1.271(3) . ?
C33 N6 1.316(4) . ?
C33 C34 1.490(4) . ?
C34 C35 1.313(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.461(5) . ?
C35 H35 0.9300 . ?
C36 O16 1.203(4) . ?
C36 O17 1.331(4) . ?
C37 O17 1.455(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O18 1.429(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Fe1 O7 1.884(2) . ?
Fe1 O2 1.997(2) . ?
Fe1 N3 2.048(2) . ?
Fe1 O9 2.066(2) . ?
Fe1 O6 2.082(3) . ?
Fe1 N2 2.113(2) . ?
Fe2 O13 1.899(2) . ?
Fe2 O8 1.990(2) . ?
Fe2 N5 2.044(2) . ?
Fe2 O15 2.075(2) . ?
Fe2 O12 2.081(2) . ?
Fe2 N4 2.106(2) . ?
Fe3 O1 1.926(2) . ?
Fe3 O14 1.991(2) . ?
Fe3 N1 2.029(2) . ?
Fe3 O3 2.030(2) . ?
Fe3 O18 2.074(2) . ?
Fe3 N6 2.118(2) . ?
N1 C7 1.318(4) 7_567 ?
N1 N2 1.415(3) 7_567 ?
N2 C8 1.303(4) 7_567 ?
N2 N1 1.415(3) 7_567 ?
N3 N4 1.408(3) . ?
N5 N6 1.421(3) . ?
O6 H6A 0.919(17) . ?
O6 H6B 0.805(18) . ?
O12 H12 0.9300 . ?
O18 H18A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -179.5(3) . . . . ?
C1 C2 C3 C4 -1.1(4) 7_567 . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . 7_567 ?
C2 C1 C6 C5 0.7(5) 7_567 . . 7_567 ?
C7 C1 C6 C5 -177.3(3) . . . 7_567 ?
C6 C1 C7 O2 4.4(4) . . . . ?
C2 C1 C7 O2 -173.5(2) 7_567 . . . ?
C6 C1 C7 N1 -176.1(3) . . . 7_567 ?
C2 C1 C7 N1 6.0(4) 7_567 . . 7_567 ?
O3 C8 C9 C10 88.3(4) . . . . ?
N2 C8 C9 C10 -94.0(4) 7_567 . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 O4 -1.3(7) . . . . ?
C9 C10 C11 O5 179.0(4) . . . . ?
C18 C13 C14 O7 178.0(4) . . . . ?
C19 C13 C14 O7 -0.6(5) . . . . ?
C18 C13 C14 C15 -1.3(5) . . . . ?
C19 C13 C14 C15 -180.0(3) . . . . ?
O7 C14 C15 C16 -179.0(5) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C16 C17 C18 C13 0.3(8) . . . . ?
C14 C13 C18 C17 1.0(7) . . . . ?
C19 C13 C18 C17 179.7(4) . . . . ?
C18 C13 C19 O8 2.4(5) . . . . ?
C14 C13 C19 O8 -178.9(3) . . . . ?
C18 C13 C19 N3 -177.4(3) . . . . ?
C14 C13 C19 N3 1.2(5) . . . . ?
O9 C20 C21 C22 89.6(4) . . . . ?
N4 C20 C21 C22 -89.6(4) . . . . ?
C20 C21 C22 C23 2.8(5) . . . . ?
C21 C22 C23 O10 -10.4(6) . . . . ?
C21 C22 C23 O11 170.5(3) . . . . ?
C31 C26 C27 O13 179.7(3) . . . . ?
C32 C26 C27 O13 1.5(5) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
C32 C26 C27 C28 -178.8(3) . . . . ?
O13 C27 C28 C29 -179.7(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C26 0.1(6) . . . . ?
C27 C26 C31 C30 0.2(5) . . . . ?
C32 C26 C31 C30 178.5(3) . . . . ?
C31 C26 C32 O14 -1.2(4) . . . . ?
C27 C26 C32 O14 177.1(3) . . . . ?
C31 C26 C32 N5 179.4(3) . . . . ?
C27 C26 C32 N5 -2.4(4) . . . . ?
O15 C33 C34 C35 -71.7(4) . . . . ?
N6 C33 C34 C35 114.5(4) . . . . ?
C33 C34 C35 C36 -5.7(5) . . . . ?
C34 C35 C36 O16 -14.0(6) . . . . ?
C34 C35 C36 O17 167.8(3) . . . . ?
O1 Fe3 N1 C7 8.8(3) . . . 7_567 ?
O3 Fe3 N1 C7 -177.7(3) . . . 7_567 ?
O18 Fe3 N1 C7 97.1(3) . . . 7_567 ?
N6 Fe3 N1 C7 -88.1(3) . . . 7_567 ?
O1 Fe3 N1 N2 -171.52(18) . . . 7_567 ?
O3 Fe3 N1 N2 2.01(16) . . . 7_567 ?
O18 Fe3 N1 N2 -83.24(18) . . . 7_567 ?
N6 Fe3 N1 N2 91.57(18) . . . 7_567 ?
O7 Fe1 N2 C8 -77.6(3) . . . 7_567 ?
O2 Fe1 N2 C8 178.1(3) . . . 7_567 ?
N3 Fe1 N2 C8 10.7(3) . . . 7_567 ?
O9 Fe1 N2 C8 85.8(3) . . . 7_567 ?
O6 Fe1 N2 C8 157.6(3) . . . 7_567 ?
O7 Fe1 N2 N1 106.54(17) . . . 7_567 ?
O2 Fe1 N2 N1 2.16(16) . . . 7_567 ?
N3 Fe1 N2 N1 -165.23(16) . . . 7_567 ?
O9 Fe1 N2 N1 -90.11(17) . . . 7_567 ?
O6 Fe1 N2 N1 -18.3(4) . . . 7_567 ?
O8 C19 N3 N4 -4.8(4) . . . . ?
C13 C19 N3 N4 175.0(3) . . . . ?
O8 C19 N3 Fe1 178.5(2) . . . . ?
C13 C19 N3 Fe1 -1.6(5) . . . . ?
O7 Fe1 N3 C19 1.1(3) . . . . ?
O2 Fe1 N3 C19 179.6(4) . . . . ?
O9 Fe1 N3 C19 177.6(3) . . . . ?
O6 Fe1 N3 C19 95.4(3) . . . . ?
N2 Fe1 N3 C19 -94.8(3) . . . . ?
O7 Fe1 N3 N4 -175.4(2) . . . . ?
O2 Fe1 N3 N4 3.1(6) . . . . ?
O9 Fe1 N3 N4 1.06(18) . . . . ?
O6 Fe1 N3 N4 -81.2(2) . . . . ?
N2 Fe1 N3 N4 88.6(2) . . . . ?
O9 C20 N4 N3 -5.6(4) . . . . ?
C21 C20 N4 N3 173.5(3) . . . . ?
O9 C20 N4 Fe2 171.3(2) . . . . ?
C21 C20 N4 Fe2 -9.6(5) . . . . ?
C19 N3 N4 C20 -175.5(3) . . . . ?
Fe1 N3 N4 C20 1.7(3) . . . . ?
C19 N3 N4 Fe2 6.8(3) . . . . ?
Fe1 N3 N4 Fe2 -175.99(11) . . . . ?
O13 Fe2 N4 C20 76.5(3) . . . . ?
O8 Fe2 N4 C20 177.9(3) . . . . ?
N5 Fe2 N4 C20 -11.6(3) . . . . ?
O15 Fe2 N4 C20 -86.8(3) . . . . ?
O12 Fe2 N4 C20 -167.7(3) . . . . ?
O13 Fe2 N4 N3 -106.60(19) . . . . ?
O8 Fe2 N4 N3 -5.21(18) . . . . ?
N5 Fe2 N4 N3 165.27(18) . . . . ?
O15 Fe2 N4 N3 90.07(19) . . . . ?
O12 Fe2 N4 N3 9.2(4) . . . . ?
O14 C32 N5 N6 -1.8(4) . . . . ?
C26 C32 N5 N6 177.6(2) . . . . ?
O14 C32 N5 Fe2 -174.9(2) . . . . ?
C26 C32 N5 Fe2 4.5(4) . . . . ?
O13 Fe2 N5 C32 -4.3(3) . . . . ?
O15 Fe2 N5 C32 -179.8(3) . . . . ?
O12 Fe2 N5 C32 -95.5(3) . . . . ?
N4 Fe2 N5 C32 93.3(3) . . . . ?
O13 Fe2 N5 N6 -177.2(2) . . . . ?
O15 Fe2 N5 N6 7.35(18) . . . . ?
O12 Fe2 N5 N6 91.6(2) . . . . ?
N4 Fe2 N5 N6 -79.6(2) . . . . ?
O15 C33 N6 N5 -1.1(4) . . . . ?
C34 C33 N6 N5 172.4(2) . . . . ?
O15 C33 N6 Fe3 177.7(2) . . . . ?
C34 C33 N6 Fe3 -8.8(4) . . . . ?
C32 N5 N6 C33 179.7(2) . . . . ?
Fe2 N5 N6 C33 -6.0(3) . . . . ?
C32 N5 N6 Fe3 0.6(3) . . . . ?
Fe2 N5 N6 Fe3 174.87(10) . . . . ?
O1 Fe3 N6 C33 -81.0(3) . . . . ?
O14 Fe3 N6 C33 -178.4(3) . . . . ?
N1 Fe3 N6 C33 6.9(3) . . . . ?
O3 Fe3 N6 C33 83.9(3) . . . . ?
O18 Fe3 N6 C33 172.4(3) . . . . ?
O1 Fe3 N6 N5 97.80(18) . . . . ?
O14 Fe3 N6 N5 0.33(17) . . . . ?
N1 Fe3 N6 N5 -174.30(17) . . . . ?
O3 Fe3 N6 N5 -97.38(18) . . . . ?
O18 Fe3 N6 N5 -8.8(4) . . . . ?
C3 C2 O1 Fe3 -171.0(2) . . . . ?
C1 C2 O1 Fe3 10.7(4) 7_567 . . . ?
O14 Fe3 O1 C2 163.8(2) . . . . ?
N1 Fe3 O1 C2 -13.3(2) . . . . ?
O3 Fe3 O1 C2 -34.2(4) . . . . ?
O18 Fe3 O1 C2 -112.9(2) . . . . ?
N6 Fe3 O1 C2 87.1(2) . . . . ?
N1 C7 O2 Fe1 1.1(3) 7_567 . . . ?
C1 C7 O2 Fe1 -179.38(18) . . . . ?
O7 Fe1 O2 C7 -94.8(2) . . . . ?
N3 Fe1 O2 C7 86.8(5) . . . . ?
O9 Fe1 O2 C7 88.7(2) . . . . ?
O6 Fe1 O2 C7 171.7(2) . . . . ?
N2 Fe1 O2 C7 -1.79(19) . . . . ?
N2 C8 O3 Fe3 4.5(3) 7_567 . . . ?
C9 C8 O3 Fe3 -177.9(2) . . . . ?
O1 Fe3 O3 C8 18.3(4) . . . . ?
O14 Fe3 O3 C8 -179.70(19) . . . . ?
N1 Fe3 O3 C8 -3.28(19) . . . . ?
O18 Fe3 O3 C8 97.09(19) . . . . ?
N6 Fe3 O3 C8 -103.77(19) . . . . ?
O4 C11 O5 C12 0.9(7) . . . . ?
C10 C11 O5 C12 -179.4(4) . . . . ?
C15 C14 O7 Fe1 179.7(3) . . . . ?
C13 C14 O7 Fe1 0.4(5) . . . . ?
O2 Fe1 O7 C14 179.9(3) . . . . ?
N3 Fe1 O7 C14 -0.5(3) . . . . ?
O9 Fe1 O7 C14 -11.4(6) . . . . ?
O6 Fe1 O7 C14 -92.6(3) . . . . ?
N2 Fe1 O7 C14 102.8(3) . . . . ?
N3 C19 O8 Fe2 0.1(4) . . . . ?
C13 C19 O8 Fe2 -179.7(2) . . . . ?
O13 Fe2 O8 C19 98.1(2) . . . . ?
O15 Fe2 O8 C19 -85.6(2) . . . . ?
O12 Fe2 O8 C19 -171.8(2) . . . . ?
N4 Fe2 O8 C19 2.9(2) . . . . ?
N4 C20 O9 Fe1 6.8(4) . . . . ?
C21 C20 O9 Fe1 -172.4(2) . . . . ?
O7 Fe1 O9 C20 7.5(4) . . . . ?
O2 Fe1 O9 C20 176.6(2) . . . . ?
N3 Fe1 O9 C20 -3.8(2) . . . . ?
O6 Fe1 O9 C20 90.5(2) . . . . ?
N2 Fe1 O9 C20 -107.5(2) . . . . ?
O10 C23 O11 C24 2.5(5) . . . . ?
C22 C23 O11 C24 -178.4(3) . . . . ?
O13 Fe2 O12 C25 44.7(3) . . . . ?
O8 Fe2 O12 C25 -58.1(3) . . . . ?
N5 Fe2 O12 C25 131.6(3) . . . . ?
O15 Fe2 O12 C25 -153.6(3) . . . . ?
N4 Fe2 O12 C25 -72.2(4) . . . . ?
C28 C27 O13 Fe2 177.4(2) . . . . ?
C26 C27 O13 Fe2 -2.9(5) . . . . ?
O8 Fe2 O13 C27 -174.3(3) . . . . ?
N5 Fe2 O13 C27 3.4(3) . . . . ?
O15 Fe2 O13 C27 17.5(5) . . . . ?
O12 Fe2 O13 C27 102.6(3) . . . . ?
N4 Fe2 O13 C27 -96.9(3) . . . . ?
N5 C32 O14 Fe3 2.3(4) . . . . ?
C26 C32 O14 Fe3 -177.22(19) . . . . ?
O1 Fe3 O14 C32 -96.7(2) . . . . ?
O3 Fe3 O14 C32 88.7(2) . . . . ?
O18 Fe3 O14 C32 175.4(2) . . . . ?
N6 Fe3 O14 C32 -1.3(2) . . . . ?
N6 C33 O15 Fe2 7.5(4) . . . . ?
C34 C33 O15 Fe2 -166.0(2) . . . . ?
O13 Fe2 O15 C33 -22.3(4) . . . . ?
O8 Fe2 O15 C33 169.3(2) . . . . ?
N5 Fe2 O15 C33 -7.73(19) . . . . ?
O12 Fe2 O15 C33 -108.1(2) . . . . ?
N4 Fe2 O15 C33 93.4(2) . . . . ?
O16 C36 O17 C37 1.2(6) . . . . ?
C35 C36 O17 C37 179.5(4) . . . . ?
O1 Fe3 O18 C38 -145.5(3) . . . . ?
O14 Fe3 O18 C38 -46.3(3) . . . . ?
N1 Fe3 O18 C38 128.2(3) . . . . ?
O3 Fe3 O18 C38 52.0(3) . . . . ?
N6 Fe3 O18 C38 -37.4(4) . . . . ?
