#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:57:21 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239508.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_7239508
loop_
_publ_author_name
'Horike, Satoshi'
'Sugimoto, Masayuki'
'Kongpatpanich, Kanokwan'
'Hijikata, Yuh'
'Inukai, Munehiro'
'Umeyama, Daiki'
'Kitao, Shinji'
'Seto, Makoto'
'Kitagawa, Susumu'
_publ_section_title
;
 Fe2+-based layered porous coordination polymers and soft encapsulation of
 guests via redox activity
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3675
_journal_paper_doi               10.1039/c3ta01414b
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C37 H29 Fe2 N7 O9'
_chemical_formula_weight         827.37
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 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                 105.542(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.110(3)
_cell_length_b                   11.484(4)
_cell_length_c                   15.735(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1760.1(10)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        yadokari
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13269
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.887
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                5950
_reflns_number_total             6199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta01414b.txt
_cod_data_source_block           FeCID2_DMF
_cod_original_cell_volume        1760.0(10)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7239508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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
Fe3 Fe -0.06644(8) 0.27013(8) 0.71162(6) 0.0232(3) Uani 1 1 d .
Fe1 Fe 0.18036(9) 0.26115(9) 0.53582(6) 0.0230(3) Uani 1 1 d .
O3 O -0.2793(6) 0.2781(5) 0.7028(4) 0.0258(13) Uani 1 1 d .
O4 O -0.8631(6) 0.2772(5) 0.7880(4) 0.0296(13) Uani 1 1 d .
O8 O -0.7850(8) 0.2502(5) 0.6700(4) 0.0324(15) Uani 1 1 d .
C104 C -0.7688(8) 0.2765(6) 0.7519(6) 0.0232(16) Uani 1 1 d .
C1 C -0.1846(9) 0.6409(8) 0.6468(5) 0.0303(17) Uani 1 1 d .
H4 H -0.2610 0.6778 0.6107 0.036 Uiso 1 1 calc R
N15 N -0.0731(10) 1.0775(5) 0.7133(7) 0.0340(15) Uani 1 1 d .
C100 C 0.1993(9) -0.1741(7) 0.5432(6) 0.0295(17) Uani 1 1 d .
C102 C -0.5192(9) 0.2890(8) 0.7650(5) 0.0299(17) Uani 1 1 d .
H1 H -0.5345 0.2655 0.7066 0.036 Uiso 1 1 calc R
O10 O -0.1440(6) 0.2917(7) 0.8353(4) 0.0380(15) Uani 1 1 d .
C99 C -0.1773(10) 0.5210(8) 0.6461(6) 0.0361(19) Uani 1 1 d .
H5 H -0.2466 0.4795 0.6070 0.043 Uiso 1 1 calc R
C103 C -0.6226(7) 0.3016(8) 0.8013(5) 0.0291(16) Uani 1 1 d .
N1 N -0.0715(8) 0.4614(5) 0.7009(5) 0.0262(13) Uani 1 1 d .
C22 C 0.0266(9) 0.6452(7) 0.7514(6) 0.0361(19) Uani 1 1 d .
H6 H 0.1001 0.6862 0.7871 0.043 Uiso 1 1 calc R
C23 C 0.0309(10) 0.5245(7) 0.7528(7) 0.038(2) Uani 1 1 d .
H7 H 0.1056 0.4867 0.7901 0.046 Uiso 1 1 calc R
N21 N 0.1866(8) -0.5487(5) 0.5457(5) 0.0276(13) Uani 1 1 d .
C26 C 0.1935(9) -0.3028(7) 0.5482(6) 0.0273(17) Uani 1 1 d .
N22 N 0.1888(7) 0.0713(6) 0.5343(5) 0.0268(13) Uani 1 1 d .
C28 C 0.1051(8) -0.1158(7) 0.4753(5) 0.0350(17) Uani 1 1 d .
H8 H 0.0433 -0.1583 0.4320 0.042 Uiso 1 1 calc R
C30 C 0.0799(10) -0.4838(8) 0.5033(7) 0.039(2) Uani 1 1 d .
H9 H 0.0012 -0.5231 0.4726 0.047 Uiso 1 1 calc R
C31 C -0.0822(10) 0.7069(7) 0.6994(6) 0.0302(18) Uani 1 1 d .
C32 C -0.2630(8) 0.2933(8) 0.7822(5) 0.0263(15) Uani 1 1 d .
C33 C -0.5986(9) 0.3391(10) 0.8895(6) 0.044(2) Uani 1 1 d .
H2 H -0.6741 0.3478 0.9121 0.053 Uiso 1 1 calc R
C35 C -0.0770(10) 0.8357(6) 0.7061(6) 0.0297(16) Uani 1 1 d .
C36 C 0.0756(10) -0.3640(8) 0.5006(7) 0.0382(19) Uani 1 1 d .
H10 H -0.0022 -0.3246 0.4686 0.046 Uiso 1 1 calc R
C39 C -0.3842(8) 0.3125(7) 0.8181(5) 0.0286(16) Uani 1 1 d .
C40 C -0.3718(9) 0.3511(9) 0.9035(6) 0.043(2) Uani 1 1 d .
H3 H -0.2840 0.3705 0.9370 0.051 Uiso 1 1 calc R
C41 C 0.2891(8) -0.1073(7) 0.6042(6) 0.0337(16) Uani 1 1 d .
H11 H 0.3535 -0.1422 0.6508 0.040 Uiso 1 1 calc R
C42 C 0.1031(8) 0.0052(8) 0.4719(6) 0.0398(18) Uani 1 1 d .
H12 H 0.0410 0.0420 0.4252 0.048 Uiso 1 1 calc R
N23 N -0.4743(8) 0.3632(11) 0.9430(5) 0.059(3) Uani 1 1 d .
C44 C 0.0418(9) 0.8948(8) 0.7221(8) 0.049(2) Uani 1 1 d .
H13 H 0.1243 0.8548 0.7306 0.059 Uiso 1 1 calc R
C45 C -0.1891(9) 1.0206(8) 0.7012(6) 0.0391(18) Uani 1 1 d .
H14 H -0.2690 1.0626 0.6977 0.047 Uiso 1 1 calc R
C46 C 0.3054(9) -0.3682(8) 0.5949(6) 0.0315(18) Uani 1 1 d .
H15 H 0.3848 -0.3317 0.6277 0.038 Uiso 1 1 calc R
C48 C 0.2835(8) 0.0137(7) 0.5961(6) 0.0337(17) Uani 1 1 d .
H16 H 0.3495 0.0571 0.6360 0.040 Uiso 1 1 calc R
C49 C 0.0416(9) 1.0158(7) 0.7260(8) 0.051(3) Uani 1 1 d .
H17 H 0.1251 1.0551 0.7378 0.061 Uiso 1 1 calc R
C50 C -0.1980(8) 0.8999(7) 0.6933(6) 0.0388(18) Uani 1 1 d .
H18 H -0.2828 0.8628 0.6797 0.047 Uiso 1 1 calc R
C55 C 0.2962(8) -0.4884(7) 0.5916(5) 0.0257(15) Uani 1 1 d .
H19 H 0.3717 -0.5306 0.6237 0.031 Uiso 1 1 calc R
O9 O -0.0215(7) 0.2635(5) 0.4589(4) 0.0316(15) Uani 1 1 d .
C108 C -0.3686(8) 0.2755(7) 0.4803(6) 0.0259(17) Uani 1 1 d .
H27 H -0.3520 0.2636 0.5407 0.031 Uiso 1 1 calc R
C114 C -0.5003(8) 0.2847(8) 0.4274(5) 0.0302(17) Uani 1 1 d .
C105 C -0.1154(10) 0.2659(6) 0.4980(6) 0.0249(17) Uani 1 1 d .
O1 O -0.0947(7) 0.2543(6) 0.5777(5) 0.0367(16) Uani 1 1 d .
C106 C -0.2587(9) 0.2844(8) 0.4409(5) 0.0310(17) Uani 1 1 d .
C109 C -0.5209(8) 0.3088(10) 0.3375(5) 0.040(2) Uani 1 1 d .
H28 H -0.6103 0.3147 0.3018 0.049 Uiso 1 1 calc R
N26 N -0.4158(8) 0.3238(11) 0.3011(5) 0.062(3) Uani 1 1 d .
C107 C -0.2875(8) 0.3075(11) 0.3528(6) 0.043(2) Uani 1 1 d .
H29 H -0.2148 0.3123 0.3271 0.051 Uiso 1 1 calc R
O13 O -0.6033(7) 0.2634(5) 0.5472(4) 0.0291(14) Uani 1 1 d .
O12 O -0.7413(7) 0.2729(7) 0.4143(5) 0.0428(18) Uani 1 1 d .
C115 C -0.6230(10) 0.2731(7) 0.4637(6) 0.0315(19) Uani 1 1 d .
N27 N -0.4203(10) -0.0218(9) 0.4134(6) 0.057(2) Uani 1 1 d .
O14 O -0.4598(12) 0.0182(11) 0.2691(8) 0.105(4) Uani 1 1 d .
C116 C -0.511(5) -0.0007(18) 0.3331(14) 0.31(3) Uani 1 1 d .
H26 H -0.6052 -0.0003 0.3258 0.374 Uiso 1 1 calc R
C117 C -0.2690(13) -0.0306(16) 0.4420(12) 0.104(6) Uani 1 1 d .
H20 H -0.2327 -0.0196 0.3921 0.156 Uiso 1 1 calc R
H21 H -0.2430 -0.1060 0.4672 0.156 Uiso 1 1 calc R
H22 H -0.2330 0.0283 0.4853 0.156 Uiso 1 1 calc R
C118 C -0.482(2) -0.0365(17) 0.4867(11) 0.116(7) Uani 1 1 d .
H23 H -0.4833 0.0370 0.5157 0.173 Uiso 1 1 calc R
H24 H -0.4299 -0.0918 0.5280 0.173 Uiso 1 1 calc R
H25 H -0.5748 -0.0643 0.4646 0.173 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'
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'
H H 0.0000 0.0000 '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
O1 Fe3 O4 116.0(3) . 1_655
O1 Fe3 O3 94.4(3) . .
O4 Fe3 O3 149.5(2) 1_655 .
O1 Fe3 N1 90.9(3) . .
O4 Fe3 N1 90.2(3) 1_655 .
O3 Fe3 N1 87.1(2) . .
O1 Fe3 N15 85.9(3) . 1_545
O4 Fe3 N15 93.5(3) 1_655 1_545
O3 Fe3 N15 90.6(3) . 1_545
N1 Fe3 N15 175.9(4) . 1_545
O1 Fe3 O10 153.1(3) . .
O4 Fe3 O10 90.9(2) 1_655 .
O3 Fe3 O10 58.7(2) . .
N1 Fe3 O10 87.2(3) . .
N15 Fe3 O10 94.5(3) 1_545 .
O8 Fe1 O9 118.1(3) 1_655 .
O8 Fe1 O13 91.5(3) 1_655 1_655
O9 Fe1 O13 150.4(3) . 1_655
O8 Fe1 N22 87.3(3) 1_655 .
O9 Fe1 N22 92.4(2) . .
O13 Fe1 N22 88.4(2) 1_655 .
O8 Fe1 N21 89.7(3) 1_655 1_565
O9 Fe1 N21 91.9(3) . 1_565
O13 Fe1 N21 88.4(3) 1_655 1_565
N22 Fe1 N21 175.5(3) . 1_565
O8 Fe1 O12 150.8(3) 1_655 1_655
O9 Fe1 O12 91.1(3) . 1_655
O13 Fe1 O12 59.3(3) 1_655 1_655
N22 Fe1 O12 91.6(3) . 1_655
N21 Fe1 O12 89.5(3) 1_565 1_655
C32 O3 Fe3 94.8(5) . .
C104 O4 Fe3 119.9(6) . 1_455
C104 O8 Fe1 162.8(5) . 1_455
O4 C104 O8 123.6(8) . .
O4 C104 C103 122.4(8) . .
O8 C104 C103 113.9(7) . .
C31 C1 C99 121.7(8) . .
C31 C1 H4 119.2 . .
C99 C1 H4 119.2 . .
C45 N15 C49 117.9(7) . .
C45 N15 Fe3 121.7(6) . 1_565
C49 N15 Fe3 120.4(6) . 1_565
C41 C100 C28 117.2(7) . .
C41 C100 C26 123.4(7) . .
C28 C100 C26 119.4(7) . .
C103 C102 C39 117.9(7) . .
C103 C102 H1 121.0 . .
C39 C102 H1 121.0 . .
C32 O10 Fe3 85.6(5) . .
N1 C99 C1 122.0(8) . .
N1 C99 H5 119.0 . .
C1 C99 H5 119.0 . .
C102 C103 C33 120.6(7) . .
C102 C103 C104 122.4(8) . .
C33 C103 C104 117.0(8) . .
C23 N1 C99 117.3(7) . .
C23 N1 Fe3 119.5(6) . .
C99 N1 Fe3 123.1(6) . .
C31 C22 C23 122.7(8) . .
C31 C22 H6 118.6 . .
C23 C22 H6 118.6 . .
N1 C23 C22 120.9(8) . .
N1 C23 H7 119.6 . .
C22 C23 H7 119.6 . .
C30 N21 C55 114.9(7) . .
C30 N21 Fe1 121.2(6) . 1_545
C55 N21 Fe1 123.8(5) . 1_545
C46 C26 C36 117.6(8) . .
C46 C26 C100 121.8(7) . .
C36 C26 C100 120.5(7) . .
C48 N22 C42 116.2(7) . .
C48 N22 Fe1 120.5(5) . .
C42 N22 Fe1 123.3(6) . .
C42 C28 C100 120.6(7) . .
C42 C28 H8 119.7 . .
C100 C28 H8 119.7 . .
N21 C30 C36 126.1(9) . .
N21 C30 H9 117.0 . .
C36 C30 H9 117.0 . .
C1 C31 C22 115.3(8) . .
C1 C31 C35 127.0(8) . .
C22 C31 C35 117.6(7) . .
O3 C32 O10 120.8(7) . .
O3 C32 C39 120.3(7) . .
O10 C32 C39 118.8(7) . .
N23 C33 C103 124.5(8) . .
N23 C33 H2 117.7 . .
C103 C33 H2 117.7 . .
C44 C35 C50 117.7(7) . .
C44 C35 C31 122.0(8) . .
C50 C35 C31 120.3(7) . .
C30 C36 C26 117.7(9) . .
C30 C36 H10 121.1 . .
C26 C36 H10 121.1 . .
C40 C39 C102 117.0(7) . .
C40 C39 C32 122.8(7) . .
C102 C39 C32 120.2(7) . .
N23 C40 C39 126.7(8) . .
N23 C40 H3 116.7 . .
C39 C40 H3 116.7 . .
C100 C41 C48 119.4(7) . .
C100 C41 H11 120.3 . .
C48 C41 H11 120.3 . .
N22 C42 C28 122.1(8) . .
N22 C42 H12 118.9 . .
C28 C42 H12 118.9 . .
C33 N23 C40 113.3(8) . .
C35 C44 C49 120.1(8) . .
C35 C44 H13 119.9 . .
C49 C44 H13 119.9 . .
N15 C45 C50 122.9(8) . .
N15 C45 H14 118.6 . .
C50 C45 H14 118.6 . .
C55 C46 C26 118.8(8) . .
C55 C46 H15 120.6 . .
C26 C46 H15 120.6 . .
N22 C48 C41 124.2(7) . .
N22 C48 H16 117.9 . .
C41 C48 H16 117.9 . .
N15 C49 C44 122.5(8) . .
N15 C49 H17 118.7 . .
C44 C49 H17 118.7 . .
C45 C50 C35 118.7(7) . .
C45 C50 H18 120.7 . .
C35 C50 H18 120.6 . .
N21 C55 C46 124.9(8) . .
N21 C55 H19 117.6 . .
C46 C55 H19 117.6 . .
C105 O9 Fe1 117.8(6) . .
C114 C108 C106 118.4(8) . .
C114 C108 H27 120.8 . .
C106 C108 H27 120.8 . .
C108 C114 C109 119.1(8) . .
C108 C114 C115 121.9(8) . .
C109 C114 C115 119.1(7) . .
O1 C105 O9 123.6(9) . .
O1 C105 C106 120.2(8) . .
O9 C105 C106 116.2(8) . .
C105 O1 Fe3 168.5(6) . .
C107 C106 C108 118.8(8) . .
C107 C106 C105 123.0(7) . .
C108 C106 C105 118.2(7) . .
N26 C109 C114 122.3(7) . .
N26 C109 H28 118.9 . .
C114 C109 H28 118.9 . .
C109 N26 C107 117.9(8) . .
N26 C107 C106 123.3(8) . .
N26 C107 H29 118.4 . .
C106 C107 H29 118.4 . .
C115 O13 Fe1 92.3(6) . 1_455
C115 O12 Fe1 88.2(6) . 1_455
O12 C115 O13 120.1(9) . .
O12 C115 C114 121.2(8) . .
O13 C115 C114 118.7(8) . .
C116 N27 C118 115.2(19) . .
C116 N27 C117 132.5(19) . .
C118 N27 C117 112.3(12) . .
O14 C116 N27 117(4) . .
O14 C116 H26 121.6 . .
N27 C116 H26 121.7 . .
N27 C117 H20 109.5 . .
N27 C117 H21 109.5 . .
H20 C117 H21 109.5 . .
N27 C117 H22 109.5 . .
H20 C117 H22 109.5 . .
H21 C117 H22 109.5 . .
N27 C118 H23 109.5 . .
N27 C118 H24 109.5 . .
H23 C118 H24 109.5 . .
N27 C118 H25 109.5 . .
H23 C118 H25 109.5 . .
H24 C118 H25 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe3 O1 2.058(7) .
Fe3 O4 2.086(7) 1_655
Fe3 O3 2.120(6) .
Fe3 N1 2.202(6) .
Fe3 N15 2.214(6) 1_545
Fe3 O10 2.298(7) .
Fe1 O8 2.050(7) 1_655
Fe1 O9 2.076(6) .
Fe1 O13 2.146(7) 1_655
Fe1 N22 2.182(6) .
Fe1 N21 2.189(6) 1_565
Fe1 O12 2.261(7) 1_655
O3 C32 1.229(10) .
O4 C104 1.234(11) .
O4 Fe3 2.086(6) 1_455
O8 C104 1.291(12) .
O8 Fe1 2.050(7) 1_455
C104 C103 1.502(10) .
C1 C31 1.368(13) .
C1 C99 1.379(13) .
C1 H4 0.9300 .
N15 C45 1.311(12) .
N15 C49 1.328(12) .
N15 Fe3 2.214(6) 1_565
C100 C41 1.367(12) .
C100 C28 1.396(11) .
C100 C26 1.482(12) .
C102 C103 1.327(12) .
C102 C39 1.423(11) .
C102 H1 0.9300 .
O10 C32 1.268(10) .
C99 N1 1.365(11) .
C99 H5 0.9300 .
C103 C33 1.411(12) .
N1 C23 1.346(11) .
C22 C31 1.378(12) .
C22 C23 1.387(11) .
C22 H6 0.9300 .
C23 H7 0.9300 .
N21 C30 1.334(12) .
N21 C55 1.342(11) .
N21 Fe1 2.189(6) 1_545
C26 C46 1.391(12) .
C26 C36 1.413(12) .
N22 C48 1.342(11) .
N22 C42 1.355(11) .
C28 C42 1.392(12) .
C28 H8 0.9300 .
C30 C36 1.378(13) .
C30 H9 0.9300 .
C31 C35 1.482(12) .
C32 C39 1.496(10) .
C33 N23 1.340(11) .
C33 H2 0.9300 .
C35 C44 1.344(12) .
C35 C50 1.396(11) .
C36 H10 0.9300 .
C39 C40 1.388(12) .
C40 N23 1.351(11) .
C40 H3 0.9300 .
C41 C48 1.395(11) .
C41 H11 0.9300 .
C42 H12 0.9300 .
C44 C49 1.391(12) .
C44 H13 0.9300 .
C45 C50 1.392(11) .
C45 H14 0.9300 .
C46 C55 1.385(12) .
C46 H15 0.9300 .
C48 H16 0.9300 .
C49 H17 0.9300 .
C50 H18 0.9300 .
C55 H19 0.9300 .
O9 C105 1.262(12) .
C108 C114 1.372(11) .
C108 C106 1.414(11) .
C108 H27 0.9300 .
C114 C109 1.400(12) .
C114 C115 1.505(12) .
C105 O1 1.221(12) .
C105 C106 1.502(13) .
C106 C107 1.364(12) .
C109 N26 1.347(10) .
C109 H28 0.9300 .
N26 C107 1.347(10) .
C107 H29 0.9300 .
O13 C115 1.281(12) .
O13 Fe1 2.146(7) 1_455
O12 C115 1.239(12) .
O12 Fe1 2.261(7) 1_455
N27 C116 1.37(3) .
N27 C118 1.465(18) .
N27 C117 1.477(14) .
O14 C116 1.27(3) .
C116 H26 0.9300 .
C117 H20 0.9600 .
C117 H21 0.9600 .
C117 H22 0.9600 .
C118 H23 0.9600 .
C118 H24 0.9600 .
C118 H25 0.9600 .
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
O1 Fe3 O3 C32 -176.9(5) .
O4 Fe3 O3 C32 -0.7(7) 1_655
N1 Fe3 O3 C32 -86.2(5) .
N15 Fe3 O3 C32 97.2(6) 1_545
O10 Fe3 O3 C32 2.3(5) .
Fe3 O4 C104 O8 -13.3(10) 1_455
Fe3 O4 C104 C103 169.4(5) 1_455
Fe1 O8 C104 O4 91(2) 1_455
Fe1 O8 C104 C103 -91(2) 1_455
O1 Fe3 O10 C32 -0.3(9) .
O4 Fe3 O10 C32 176.3(5) 1_655
O3 Fe3 O10 C32 -2.2(5) .
N1 Fe3 O10 C32 86.1(5) .
N15 Fe3 O10 C32 -90.1(6) 1_545
C31 C1 C99 N1 3.5(15) .
C39 C102 C103 C33 1.1(14) .
C39 C102 C103 C104 -178.6(7) .
O4 C104 C103 C102 172.8(8) .
O8 C104 C103 C102 -4.8(12) .
O4 C104 C103 C33 -6.9(12) .
O8 C104 C103 C33 175.6(8) .
C1 C99 N1 C23 -3.8(15) .
C1 C99 N1 Fe3 173.5(7) .
O1 Fe3 N1 C23 -127.9(8) .
O4 Fe3 N1 C23 -11.9(8) 1_655
O3 Fe3 N1 C23 137.8(8) .
N15 Fe3 N1 C23 -166(5) 1_545
O10 Fe3 N1 C23 79.0(8) .
O1 Fe3 N1 C99 54.9(8) .
O4 Fe3 N1 C99 170.9(8) 1_655
O3 Fe3 N1 C99 -39.5(8) .
N15 Fe3 N1 C99 17(5) 1_545
O10 Fe3 N1 C99 -98.3(8) .
C99 N1 C23 C22 1.4(15) .
Fe3 N1 C23 C22 -176.1(8) .
C31 C22 C23 N1 1.5(17) .
C41 C100 C26 C46 -23.2(12) .
C28 C100 C26 C46 159.7(10) .
C41 C100 C26 C36 160.8(11) .
C28 C100 C26 C36 -16.2(12) .
O8 Fe1 N22 C48 -41.5(7) 1_655
O9 Fe1 N22 C48 -159.6(7) .
O13 Fe1 N22 C48 50.0(7) 1_655
N21 Fe1 N22 C48 6(5) 1_565
O12 Fe1 N22 C48 109.3(7) 1_655
O8 Fe1 N22 C42 139.8(8) 1_655
O9 Fe1 N22 C42 21.7(7) .
O13 Fe1 N22 C42 -128.7(7) 1_655
N21 Fe1 N22 C42 -173(4) 1_565
O12 Fe1 N22 C42 -69.4(7) 1_655
C41 C100 C28 C42 -1.0(14) .
C26 C100 C28 C42 176.3(8) .
C55 N21 C30 C36 2.2(16) .
Fe1 N21 C30 C36 -175.9(8) 1_545
C99 C1 C31 C22 -0.6(15) .
C99 C1 C31 C35 179.7(9) .
C23 C22 C31 C1 -1.8(16) .
C23 C22 C31 C35 177.8(10) .
Fe3 O3 C32 O10 -4.1(9) .
Fe3 O3 C32 C39 176.7(7) .
Fe3 O10 C32 O3 3.8(8) .
Fe3 O10 C32 C39 -177.0(7) .
C102 C103 C33 N23 -0.8(17) .
C104 C103 C33 N23 178.8(11) .
C1 C31 C35 C44 -147.0(12) .
C22 C31 C35 C44 33.4(13) .
C1 C31 C35 C50 31.1(13) .
C22 C31 C35 C50 -148.5(10) .
N21 C30 C36 C26 -1.1(17) .
C46 C26 C36 C30 -0.4(15) .
C100 C26 C36 C30 175.7(8) .
C103 C102 C39 C40 -2.2(13) .
C103 C102 C39 C32 176.5(8) .
O3 C32 C39 C40 -167.9(9) .
O10 C32 C39 C40 12.9(14) .
O3 C32 C39 C102 13.5(13) .
O10 C32 C39 C102 -165.7(8) .
C102 C39 C40 N23 3.5(16) .
C32 C39 C40 N23 -175.2(10) .
C28 C100 C41 C48 -0.3(14) .
C26 C100 C41 C48 -177.4(8) .
C48 N22 C42 C28 5.2(13) .
Fe1 N22 C42 C28 -176.1(7) .
C100 C28 C42 N22 -1.6(14) .
C103 C33 N23 C40 1.7(18) .
C39 C40 N23 C33 -3.1(18) .
C50 C35 C44 C49 0.4(17) .
C31 C35 C44 C49 178.6(10) .
C49 N15 C45 C50 -5.8(16) .
Fe3 N15 C45 C50 173.5(7) 1_565
C36 C26 C46 C55 0.6(14) .
C100 C26 C46 C55 -175.4(7) .
C42 N22 C48 C41 -6.6(14) .
Fe1 N22 C48 C41 174.6(7) .
C100 C41 C48 N22 4.3(14) .
C45 N15 C49 C44 3.4(18) .
Fe3 N15 C49 C44 -175.9(9) 1_565
C35 C44 C49 N15 -0.8(18) .
N15 C45 C50 C35 5.5(15) .
C44 C35 C50 C45 -2.6(15) .
C31 C35 C50 C45 179.2(8) .
C30 N21 C55 C46 -1.9(14) .
Fe1 N21 C55 C46 176.2(6) 1_545
C26 C46 C55 N21 0.5(14) .
O8 Fe1 O9 C105 4.7(6) 1_655
O13 Fe1 O9 C105 -176.2(5) 1_655
N22 Fe1 O9 C105 92.9(6) .
N21 Fe1 O9 C105 -86.0(6) 1_565
O12 Fe1 O9 C105 -175.5(5) 1_655
C106 C108 C114 C109 -3.4(14) .
C106 C108 C114 C115 178.4(8) .
Fe1 O9 C105 O1 -8.2(10) .
Fe1 O9 C105 C106 171.7(5) .
O9 C105 O1 Fe3 105(3) .
C106 C105 O1 Fe3 -75(4) .
O4 Fe3 O1 C105 -99(4) 1_655
O3 Fe3 O1 C105 79(4) .
N1 Fe3 O1 C105 -9(4) .
N15 Fe3 O1 C105 169(4) 1_545
O10 Fe3 O1 C105 77(4) .
C114 C108 C106 C107 3.2(14) .
C114 C108 C106 C105 -175.8(7) .
O1 C105 C106 C107 174.4(10) .
O9 C105 C106 C107 -5.5(13) .
O1 C105 C106 C108 -6.7(12) .
O9 C105 C106 C108 173.4(7) .
C108 C114 C109 N26 -0.3(17) .
C115 C114 C109 N26 178.0(10) .
C114 C109 N26 C107 4.2(19) .
C109 N26 C107 C106 -4(2) .
C108 C106 C107 N26 0.8(18) .
C105 C106 C107 N26 179.7(11) .
Fe1 O12 C115 O13 2.4(8) 1_455
Fe1 O12 C115 C114 -177.6(7) 1_455
Fe1 O13 C115 O12 -2.5(8) 1_455
Fe1 O13 C115 C114 177.4(7) 1_455
C108 C114 C115 O12 -174.5(8) .
C109 C114 C115 O12 7.3(14) .
C108 C114 C115 O13 5.5(13) .
C109 C114 C115 O13 -172.7(9) .
C118 N27 C116 O14 176.6(17) .
C117 N27 C116 O14 -2(3) .
