#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123359.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_4123359
loop_
_publ_author_name
'Park, Jihye'
'Feng, Dawei'
'Zhou, Hong-Cai'
_publ_section_title
;
 Structure-assisted functional anchor implantation in robust metal-organic
 frameworks with ultralarge pores.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1663
_journal_page_last               1672
_journal_paper_doi               10.1021/ja5123528
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Fe3 O4 (C27 H15 O7)2'
_chemical_formula_sum            'C54 H30 Fe3 O18'
_chemical_formula_weight         1134.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.345(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.688(4)
_cell_length_b                   18.375(3)
_cell_length_c                   35.257(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.0752
_cell_measurement_theta_min      2.2124
_cell_volume                     15994(5)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            143677
_diffrn_reflns_theta_full        24.52
_diffrn_reflns_theta_max         24.52
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bulk
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         26567
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+10.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                14010
_reflns_number_total             26567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5123528_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123359.cif.
;
_cod_original_cell_volume        15994(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4123359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.17181(2) 0.65951(2) 0.108720(14) 0.06341(17) Uani 1 1 d .
Fe2 Fe 0.29304(2) 0.73408(2) 0.121374(14) 0.06373(17) Uani 1 1 d .
Fe3 Fe 0.25434(2) 0.59545(2) 0.174614(15) 0.06748(17) Uani 1 1 d .
O1 O 0.16389(10) 0.76830(11) 0.10398(6) 0.0689(7) Uani 1 1 d .
O2 O 0.24175(11) 0.81835(10) 0.12217(7) 0.0797(9) Uani 1 1 d .
O3 O -0.17847(10) 1.09803(11) 0.30484(7) 0.0702(7) Uani 1 1 d .
O4 O -0.12819(8) 1.16880(11) 0.34205(6) 0.0605(6) Uani 1 1 d .
O5 O 0.16149(10) 1.54916(11) 0.11210(6) 0.0693(7) Uani 1 1 d .
O6 O 0.23457(11) 1.50943(11) 0.14293(8) 0.0767(8) Uani 1 1 d .
O7 O 0.02642(15) 1.28932(14) 0.19393(11) 0.1396(14) Uani 1 1 d .
H7 H -0.0046 1.2841 0.2032 0.167 Uiso 1 1 calc R
O8 O 0.20848(10) 0.64478(10) 0.05783(6) 0.0658(7) Uani 1 1 d .
O9 O 0.28094(10) 0.71668(12) 0.06651(7) 0.0710(7) Uani 1 1 d .
O10 O 0.27493(10) 0.82753(13) -0.28831(7) 0.0767(7) Uani 1 1 d .
O11 O 0.31252(10) 0.74143(13) -0.32542(7) 0.0869(8) Uani 1 1 d .
O12 O 0.66796(9) 0.42070(12) -0.16131(7) 0.0737(7) Uani 1 1 d .
O13 O 0.64471(9) 0.33684(12) -0.11850(7) 0.0754(7) Uani 1 1 d .
O14 O 0.42032(19) 0.5079(4) -0.06187(14) 0.225(2) Uani 1 1 d .
H14 H 0.4503 0.5268 -0.0562 0.270 Uiso 1 1 calc R
O15 O 0.10034(10) 0.65706(12) 0.07909(7) 0.0839(8) Uani 1 1 d .
O16 O 0.34901(10) 0.81058(12) 0.10559(7) 0.0862(8) Uani 1 1 d .
O17 O 0.26862(10) 0.52231(13) 0.21752(8) 0.0973(9) Uani 1 1 d .
O18 O 0.23818(8) 0.66408(9) 0.13471(6) 0.0572(6) Uani 1 1 d .
C1 C 0.19136(18) 0.82100(16) 0.11517(11) 0.0704(13) Uani 1 1 d .
C2 C -0.13812(15) 1.13674(16) 0.31135(10) 0.0581(10) Uani 1 1 d .
C3 C 0.1894(2) 1.50072(18) 0.12859(12) 0.0738(13) Uani 1 1 d .
C4 C 0.25330(17) 0.66972(19) 0.04818(10) 0.0634(10) Uani 1 1 d .
C5 C 0.29927(13) 0.7665(2) -0.29333(11) 0.0660(10) Uani 1 1 d .
C6 C 0.63581(14) 0.39198(19) -0.13742(11) 0.0735(11) Uani 1 1 d .
C1A C 0.16422(13) 0.89114(14) 0.12403(9) 0.0783(5) Uani 1 1 d D
C2A C 0.10814(13) 0.89500(14) 0.12495(8) 0.0783(5) Uani 1 1 d D
H2A H 0.0869 0.8533 0.1192 0.094 Uiso 1 1 calc R
C3A C 0.08307(13) 0.96065(14) 0.13435(8) 0.0783(5) Uani 1 1 d D
H3A H 0.0447 0.9632 0.1353 0.094 Uiso 1 1 calc R
C4A C 0.11369(14) 1.02214(14) 0.14237(10) 0.0783(5) Uani 1 1 d D
C5A C 0.17031(13) 1.01691(14) 0.14148(9) 0.0783(5) Uani 1 1 d D
H5A H 0.1917 1.0586 0.1470 0.094 Uiso 1 1 calc R
C6A C 0.19580(13) 0.95126(14) 0.13255(9) 0.0783(5) Uani 1 1 d D
H6A H 0.2342 0.9480 0.1323 0.094 Uiso 1 1 calc R
C1B C 0.08876(12) 1.09168(14) 0.15555(9) 0.0749(5) Uani 1 1 d D
C2B C 0.04499(11) 1.09128(14) 0.18067(8) 0.0749(5) Uani 1 1 d D
H2B H 0.0299 1.0464 0.1888 0.090 Uiso 1 1 calc R
C3B C 0.02345(12) 1.15717(15) 0.19381(8) 0.0749(5) Uani 1 1 d D
C4B C 0.04575(13) 1.22245(14) 0.18191(9) 0.0749(5) Uani 1 1 d D
C5B C 0.08919(13) 1.22329(14) 0.15677(9) 0.0749(5) Uani 1 1 d D
C6B C 0.11050(12) 1.15810(14) 0.14390(9) 0.0749(5) Uani 1 1 d D
H6B H 0.1403 1.1586 0.1269 0.090 Uiso 1 1 calc R
C1C C -0.01981(12) 1.15439(14) 0.22346(9) 0.0722(5) Uani 1 1 d D
C2C C -0.06655(12) 1.11335(13) 0.21780(9) 0.0722(5) Uani 1 1 d D
H2C H -0.0722 1.0886 0.1945 0.087 Uiso 1 1 calc R
C3C C -0.10498(12) 1.10874(14) 0.24654(9) 0.0722(5) Uani 1 1 d D
H3C H -0.1370 1.0810 0.2427 0.087 Uiso 1 1 calc R
C4C C -0.09667(13) 1.14450(15) 0.28084(9) 0.0722(5) Uani 1 1 d D
C5C C -0.05063(13) 1.18543(15) 0.28625(9) 0.0722(5) Uani 1 1 d D
H5C H -0.0451 1.2104 0.3095 0.087 Uiso 1 1 calc R
C6C C -0.01174(13) 1.19028(15) 0.25730(9) 0.0722(5) Uani 1 1 d D
H6C H 0.0201 1.2184 0.2611 0.087 Uiso 1 1 calc R
C1D C 0.11450(14) 1.29310(15) 0.14454(9) 0.0828(6) Uani 1 1 d D
C2D C 0.08453(13) 1.35029(15) 0.12977(8) 0.0828(6) Uani 1 1 d D
H2D H 0.0470 1.3440 0.1245 0.099 Uiso 1 1 calc R
C3D C 0.10939(14) 1.41721(15) 0.12257(9) 0.0828(6) Uani 1 1 d D
H3D H 0.0888 1.4563 0.1123 0.099 Uiso 1 1 calc R
C4D C 0.16324(14) 1.42646(15) 0.13035(10) 0.0828(6) Uani 1 1 d D
C5D C 0.19424(13) 1.36928(15) 0.14513(10) 0.0828(6) Uani 1 1 d D
H5D H 0.2317 1.3759 0.1505 0.099 Uiso 1 1 calc R
C6D C 0.16956(14) 1.30276(15) 0.15180(10) 0.0828(6) Uani 1 1 d D
H6D H 0.1904 1.2633 0.1614 0.099 Uiso 1 1 calc R
C1E C 0.27831(15) 0.64261(18) 0.01245(10) 0.0877(6) Uani 1 1 d D
C2E C 0.33348(14) 0.65401(16) 0.00656(9) 0.0877(6) Uani 1 1 d D
H2E H 0.3550 0.6769 0.0255 0.105 Uiso 1 1 calc R
C3E C 0.35665(14) 0.63151(18) -0.02731(10) 0.0877(6) Uani 1 1 d D
H3E H 0.3942 0.6393 -0.0314 0.105 Uiso 1 1 calc R
C4E C 0.32603(15) 0.5982(2) -0.05499(10) 0.0877(6) Uani 1 1 d D
C5E C 0.27089(14) 0.58678(19) -0.04891(9) 0.0877(6) Uani 1 1 d D
H5E H 0.2493 0.5637 -0.0678 0.105 Uiso 1 1 calc R
C6E C 0.24777(14) 0.60920(19) -0.01524(10) 0.0877(6) Uani 1 1 d D
H6E H 0.2102 0.6014 -0.0112 0.105 Uiso 1 1 calc R
C1F C 0.35208(14) 0.58252(19) -0.09275(9) 0.0913(6) Uani 1 1 d D
C2F C 0.33159(13) 0.61357(18) -0.12540(9) 0.0913(6) Uani 1 1 d D
H2F H 0.2990 0.6410 -0.1244 0.110 Uiso 1 1 calc R
C3F C 0.35819(14) 0.60515(19) -0.16002(9) 0.0913(6) Uani 1 1 d D
C4F C 0.40612(14) 0.5648(2) -0.16045(9) 0.0913(6) Uani 1 1 d D
H4F H 0.4248 0.5592 -0.1837 0.110 Uiso 1 1 calc R
C5F C 0.42708(14) 0.5331(2) -0.12830(10) 0.0913(6) Uani 1 1 d D
C6F C 0.39900(15) 0.5422(2) -0.09429(10) 0.0913(6) Uani 1 1 d D
C1G C 0.33923(14) 0.6435(2) -0.19413(10) 0.0938(6) Uani 1 1 d D
C2G C 0.32011(12) 0.71492(19) -0.19143(10) 0.0938(6) Uani 1 1 d D
H2G H 0.3163 0.7365 -0.1671 0.113 Uiso 1 1 calc R
C3G C 0.30655(13) 0.75519(19) -0.22356(10) 0.0938(6) Uani 1 1 d D
H3G H 0.2934 0.8036 -0.2212 0.113 Uiso 1 1 calc R
C4G C 0.31242(15) 0.7238(2) -0.25927(10) 0.0938(6) Uani 1 1 d D
C5G C 0.33131(15) 0.6532(2) -0.26206(10) 0.0938(6) Uani 1 1 d D
H5G H 0.3356 0.6317 -0.2864 0.113 Uiso 1 1 calc R
C6G C 0.34391(15) 0.61372(19) -0.23017(10) 0.0938(6) Uani 1 1 d D
H6G H 0.3561 0.5650 -0.2328 0.113 Uiso 1 1 calc R
C1H C 0.48088(13) 0.49549(19) -0.12920(9) 0.0871(5) Uani 1 1 d D
C2H C 0.52116(13) 0.52701(18) -0.15096(8) 0.0871(5) Uani 1 1 d D
H2H H 0.5147 0.5718 -0.1637 0.105 Uiso 1 1 calc R
C3H C 0.57121(13) 0.49264(18) -0.15408(9) 0.0871(5) Uani 1 1 d D
H3H H 0.5988 0.5142 -0.1690 0.105 Uiso 1 1 calc R
C4H C 0.58129(13) 0.42723(19) -0.13560(10) 0.0871(5) Uani 1 1 d D
C5H C 0.54050(14) 0.39667(19) -0.11391(10) 0.0871(5) Uani 1 1 d D
H5H H 0.5468 0.3522 -0.1009 0.105 Uiso 1 1 calc R
C6H C 0.49052(14) 0.43066(19) -0.11109(10) 0.0871(5) Uani 1 1 d D
H6H H 0.4627 0.4088 -0.0965 0.105 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'
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
O18 Fe1 O1 94.60(9) . .
O18 Fe1 O8 92.57(9) . .
O1 Fe1 O8 95.88(8) . .
O18 Fe1 O15 178.08(8) . .
O1 Fe1 O15 84.07(10) . .
O8 Fe1 O15 86.20(10) . .
O18 Fe1 O5 97.16(9) . 1_545
O1 Fe1 O5 167.22(10) . 1_545
O8 Fe1 O5 88.61(8) . 1_545
O15 Fe1 O5 84.30(10) . 1_545
O18 Fe1 O4 92.54(9) . 2_545
O1 Fe1 O4 86.36(8) . 2_545
O8 Fe1 O4 174.23(10) . 2_545
O15 Fe1 O4 88.76(10) . 2_545
O5 Fe1 O4 88.11(8) 1_545 2_545
O18 Fe2 O9 91.63(9) . .
O18 Fe2 O11 95.01(9) . 4_576
O9 Fe2 O11 173.31(10) . 4_576
O18 Fe2 O2 93.85(9) . .
O9 Fe2 O2 92.69(11) . .
O11 Fe2 O2 87.77(11) 4_576 .
O18 Fe2 O13 96.76(8) . 3_665
O9 Fe2 O13 87.54(10) . 3_665
O11 Fe2 O13 90.78(11) 4_576 3_665
O2 Fe2 O13 169.37(9) . 3_665
O18 Fe2 O16 177.49(11) . .
O9 Fe2 O16 86.76(10) . .
O11 Fe2 O16 86.64(10) 4_576 .
O2 Fe2 O16 84.31(10) . .
O13 Fe2 O16 85.09(9) 3_665 .
O18 Fe3 O10 93.72(9) . 4_576
O18 Fe3 O6 93.48(10) . 1_545
O10 Fe3 O6 172.74(10) 4_576 1_545
O18 Fe3 O12 96.91(8) . 3_665
O10 Fe3 O12 91.02(10) 4_576 3_665
O6 Fe3 O12 89.02(10) 1_545 3_665
O18 Fe3 O3 93.34(9) . 2_545
O10 Fe3 O3 88.95(10) 4_576 2_545
O6 Fe3 O3 89.72(10) 1_545 2_545
O12 Fe3 O3 169.72(9) 3_665 2_545
O18 Fe3 O17 177.95(9) . .
O10 Fe3 O17 86.53(11) 4_576 .
O6 Fe3 O17 86.23(11) 1_545 .
O12 Fe3 O17 85.12(9) 3_665 .
O3 Fe3 O17 84.62(10) 2_545 .
C1 O1 Fe1 133.9(3) . .
C1 O2 Fe2 130.4(2) . .
C2 O3 Fe3 133.8(2) . 2
C2 O4 Fe1 126.1(2) . 2
C3 O5 Fe1 131.0(3) . 1_565
C3 O6 Fe3 123.4(2) . 1_565
C4B O7 H7 109.5 . .
C4 O8 Fe1 126.3(2) . .
C4 O9 Fe2 133.0(2) . .
C5 O10 Fe3 130.4(2) . 4_575
C5 O11 Fe2 134.4(2) . 4_575
C6 O12 Fe3 134.1(2) . 3_665
C6 O13 Fe2 129.59(19) . 3_665
C6F O14 H14 109.5 . .
Fe1 O18 Fe2 121.60(10) . .
Fe1 O18 Fe3 120.23(9) . .
Fe2 O18 Fe3 118.12(12) . .
O1 C1 O2 124.3(3) . .
O1 C1 C1A 119.7(4) . .
O2 C1 C1A 115.8(3) . .
O3 C2 O4 125.4(3) . .
O3 C2 C4C 118.2(3) . .
O4 C2 C4C 116.4(3) . .
O6 C3 O5 125.9(3) . .
O6 C3 C4D 119.1(4) . .
O5 C3 C4D 114.9(4) . .
O8 C4 O9 125.8(3) . .
O8 C4 C1E 118.7(4) . .
O9 C4 C1E 115.6(3) . .
O11 C5 O10 124.3(3) . .
O11 C5 C4G 118.6(3) . .
O10 C5 C4G 117.1(3) . .
O13 C6 O12 126.0(3) . .
O13 C6 C4H 119.4(3) . .
O12 C6 C4H 114.4(3) . .
C6A C1A C2A 121.0(3) . .
C6A C1A C1 118.9(3) . .
C2A C1A C1 120.0(3) . .
C1A C2A C3A 119.6(3) . .
C1A C2A H2A 120.2 . .
C3A C2A H2A 120.2 . .
C4A C3A C2A 120.7(3) . .
C4A C3A H3A 119.7 . .
C2A C3A H3A 119.7 . .
C3A C4A C5A 118.8(2) . .
C3A C4A C1B 122.3(3) . .
C5A C4A C1B 118.6(3) . .
C6A C5A C4A 121.0(3) . .
C6A C5A H5A 119.5 . .
C4A C5A H5A 119.5 . .
C1A C6A C5A 119.0(3) . .
C1A C6A H6A 120.5 . .
C5A C6A H6A 120.5 . .
C6B C1B C2B 119.3(2) . .
C6B C1B C4A 119.8(2) . .
C2B C1B C4A 120.9(2) . .
C1B C2B C3B 120.0(2) . .
C1B C2B H2B 120.0 . .
C3B C2B H2B 120.0 . .
C4B C3B C2B 119.7(2) . .
C4B C3B C1C 121.8(2) . .
C2B C3B C1C 118.3(2) . .
O7 C4B C3B 122.5(2) . .
O7 C4B C5B 116.9(2) . .
C3B C4B C5B 120.7(2) . .
C6B C5B C4B 119.6(2) . .
C6B C5B C1D 119.2(2) . .
C4B C5B C1D 121.2(2) . .
C5B C6B C1B 120.8(2) . .
C5B C6B H6B 119.6 . .
C1B C6B H6B 119.6 . .
C6C C1C C2C 120.0(3) . .
C6C C1C C3B 119.2(3) . .
C2C C1C C3B 120.8(3) . .
C1C C2C C3C 119.7(3) . .
C1C C2C H2C 120.1 . .
C3C C2C H2C 120.1 . .
C4C C3C C2C 120.4(3) . .
C4C C3C H3C 119.8 . .
C2C C3C H3C 119.8 . .
C5C C4C C3C 119.8(3) . .
C5C C4C C2 121.4(3) . .
C3C C4C C2 118.8(3) . .
C4C C5C C6C 120.0(3) . .
C4C C5C H5C 120.0 . .
C6C C5C H5C 120.0 . .
C1C C6C C5C 120.1(3) . .
C1C C6C H6C 119.9 . .
C5C C6C H6C 119.9 . .
C2D C1D C6D 119.4(3) . .
C2D C1D C5B 122.5(3) . .
C6D C1D C5B 117.8(3) . .
C1D C2D C3D 120.1(3) . .
C1D C2D H2D 120.0 . .
C3D C2D H2D 120.0 . .
C4D C3D C2D 120.0(3) . .
C4D C3D H3D 120.0 . .
C2D C3D H3D 120.0 . .
C3D C4D C5D 120.7(3) . .
C3D C4D C3 121.3(3) . .
C5D C4D C3 117.4(4) . .
C6D C5D C4D 119.0(3) . .
C6D C5D H5D 120.5 . .
C4D C5D H5D 120.5 . .
C5D C6D C1D 120.7(3) . .
C5D C6D H6D 119.7 . .
C1D C6D H6D 119.7 . .
C6E C1E C2E 119.5(3) . .
C6E C1E C4 121.4(3) . .
C2E C1E C4 119.0(4) . .
C3E C2E C1E 119.4(3) . .
C3E C2E H2E 120.3 . .
C1E C2E H2E 120.3 . .
C4E C3E C2E 121.0(3) . .
C4E C3E H3E 119.5 . .
C2E C3E H3E 119.5 . .
C3E C4E C5E 119.4(3) . .
C3E C4E C1F 118.4(3) . .
C5E C4E C1F 121.9(3) . .
C6E C5E C4E 119.7(3) . .
C6E C5E H5E 120.2 . .
C4E C5E H5E 120.2 . .
C1E C6E C5E 121.0(3) . .
C1E C6E H6E 119.5 . .
C5E C6E H6E 119.5 . .
C6F C1F C2F 119.6(3) . .
C6F C1F C4E 120.0(3) . .
C2F C1F C4E 120.1(3) . .
C1F C2F C3F 120.8(3) . .
C1F C2F H2F 119.6 . .
C3F C2F H2F 119.6 . .
C4F C3F C2F 118.1(3) . .
C4F C3F C1G 120.8(3) . .
C2F C3F C1G 120.9(3) . .
C5F C4F C3F 122.1(3) . .
C5F C4F H4F 118.9 . .
C3F C4F H4F 118.9 . .
C4F C5F C6F 118.1(3) . .
C4F C5F C1H 120.6(3) . .
C6F C5F C1H 121.2(3) . .
C1F C6F C5F 121.3(3) . .
C1F C6F O14 121.4(3) . .
C5F C6F O14 117.3(4) . .
C6G C1G C2G 117.5(3) . .
C6G C1G C3F 122.2(3) . .
C2G C1G C3F 120.1(3) . .
C3G C2G C1G 121.6(3) . .
C3G C2G H2G 119.2 . .
C1G C2G H2G 119.2 . .
C2G C3G C4G 119.3(3) . .
C2G C3G H3G 120.4 . .
C4G C3G H3G 120.4 . .
C5G C4G C3G 119.4(3) . .
C5G C4G C5 121.1(3) . .
C3G C4G C5 119.5(3) . .
C6G C5G C4G 120.8(3) . .
C6G C5G H5G 119.6 . .
C4G C5G H5G 119.6 . .
C5G C6G C1G 121.5(3) . .
C5G C6G H6G 119.3 . .
C1G C6G H6G 119.3 . .
C6H C1H C2H 119.8(3) . .
C6H C1H C5F 122.8(3) . .
C2H C1H C5F 117.2(3) . .
C1H C2H C3H 119.6(3) . .
C1H C2H H2H 120.2 . .
C3H C2H H2H 120.2 . .
C4H C3H C2H 120.8(3) . .
C4H C3H H3H 119.6 . .
C2H C3H H3H 119.6 . .
C5H C4H C3H 118.7(3) . .
C5H C4H C6 120.3(3) . .
C3H C4H C6 120.9(3) . .
C4H C5H C6H 120.4(3) . .
C4H C5H H5H 119.8 . .
C6H C5H H5H 119.8 . .
C1H C6H C5H 120.6(3) . .
C1H C6H H6H 119.7 . .
C5H C6H H6H 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O18 1.874(2) .
Fe1 O1 2.015(2) .
Fe1 O8 2.033(2) .
Fe1 O15 2.045(3) .
Fe1 O5 2.047(2) 1_545
Fe1 O4 2.055(2) 2_545
Fe2 O18 1.9281(18) .
Fe2 O9 1.981(3) .
Fe2 O11 1.985(3) 4_576
Fe2 O2 2.001(2) .
Fe2 O13 2.018(2) 3_665
Fe2 O16 2.051(2) .
Fe3 O18 1.929(2) .
Fe3 O10 1.991(2) 4_576
Fe3 O6 1.994(3) 1_545
Fe3 O12 2.000(2) 3_665
Fe3 O3 2.013(2) 2_545
Fe3 O17 2.052(3) .
O1 C1 1.245(4) .
O2 C1 1.268(4) .
O3 C2 1.244(4) .
O3 Fe3 2.013(2) 2
O4 C2 1.255(4) .
O4 Fe1 2.055(2) 2
O5 C3 1.265(5) .
O5 Fe1 2.047(2) 1_565
O6 C3 1.231(5) .
O6 Fe3 1.994(3) 1_565
O7 C4B 1.385(3) .
O7 H7 0.8400 .
O8 C4 1.247(4) .
O9 C4 1.274(4) .
O10 C5 1.285(4) .
O10 Fe3 1.990(2) 4_575
O11 C5 1.266(4) .
O11 Fe2 1.985(3) 4_575
O12 C6 1.275(4) .
O12 Fe3 2.000(2) 3_665
O13 C6 1.232(4) .
O13 Fe2 2.018(2) 3_665
O14 C6F 1.405(5) .
O14 H14 0.8400 .
C1 C1A 1.486(4) .
C2 C4C 1.496(4) .
C3 C4D 1.511(4) .
C4 C1E 1.492(4) .
C5 C4G 1.469(5) .
C6 C4H 1.495(4) .
C1A C6A 1.384(4) .
C1A C2A 1.387(4) .
C2A C3A 1.397(3) .
C2A H2A 0.9500 .
C3A C4A 1.388(4) .
C3A H3A 0.9500 .
C4A C5A 1.402(4) .
C4A C1B 1.494(4) .
C5A C6A 1.397(3) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C6B 1.396(3) .
C1B C2B 1.401(3) .
C2B C3B 1.402(3) .
C2B H2B 0.9500 .
C3B C4B 1.386(3) .
C3B C1C 1.500(4) .
C4B C5B 1.395(3) .
C5B C6B 1.386(3) .
C5B C1D 1.492(4) .
C6B H6B 0.9500 .
C1C C6C 1.377(4) .
C1C C2C 1.392(4) .
C2C C3C 1.395(3) .
C2C H2C 0.9500 .
C3C C4C 1.390(4) .
C3C H3C 0.9500 .
C4C C5C 1.375(4) .
C5C C6C 1.408(4) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C1D C2D 1.385(4) .
C1D C6D 1.393(4) .
C2D C3D 1.398(4) .
C2D H2D 0.9500 .
C3D C4D 1.366(4) .
C3D H3D 0.9500 .
C4D C5D 1.399(4) .
C5D C6D 1.387(4) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C6E 1.375(4) .
C1E C2E 1.395(4) .
C2E C3E 1.390(4) .
C2E H2E 0.9500 .
C3E C4E 1.374(4) .
C3E H3E 0.9500 .
C4E C5E 1.395(4) .
C4E C1F 1.510(4) .
C5E C6E 1.383(4) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.376(4) .
C1F C2F 1.378(4) .
C2F C3F 1.398(4) .
C2F H2F 0.9500 .
C3F C4F 1.396(4) .
C3F C1G 1.468(4) .
C4F C5F 1.373(4) .
C4F H4F 0.9500 .
C5F C6F 1.399(4) .
C5F C1H 1.498(4) .
C1G C6G 1.389(4) .
C1G C2G 1.398(4) .
C2G C3G 1.392(4) .
C2G H2G 0.9500 .
C3G C4G 1.394(4) .
C3G H3G 0.9500 .
C4G C5G 1.381(4) .
C5G C6G 1.372(4) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C1H C6H 1.372(4) .
C1H C2H 1.387(4) .
C2H C3H 1.393(4) .
C2H H2H 0.9500 .
C3H C4H 1.389(4) .
C3H H3H 0.9500 .
C4H C5H 1.387(4) .
C5H C6H 1.387(4) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
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
O18 Fe1 O1 C1 -2.3(3) .
O8 Fe1 O1 C1 -95.4(3) .
O15 Fe1 O1 C1 179.0(3) .
O5 Fe1 O1 C1 154.5(4) 1_545
O4 Fe1 O1 C1 89.9(3) 2_545
O18 Fe2 O2 C1 -29.7(3) .
O9 Fe2 O2 C1 62.1(3) .
O11 Fe2 O2 C1 -124.6(3) 4_576
O13 Fe2 O2 C1 153.1(5) 3_665
O16 Fe2 O2 C1 148.6(3) .
O18 Fe1 O8 C4 -31.8(3) .
O1 Fe1 O8 C4 63.1(3) .
O15 Fe1 O8 C4 146.8(3) .
O5 Fe1 O8 C4 -128.9(3) 1_545
O4 Fe1 O8 C4 175.8(8) 2_545
O18 Fe2 O9 C4 -8.9(3) .
O11 Fe2 O9 C4 163.4(8) 4_576
O2 Fe2 O9 C4 -102.8(3) .
O13 Fe2 O9 C4 87.8(3) 3_665
O16 Fe2 O9 C4 173.0(3) .
O1 Fe1 O18 Fe2 -39.42(11) .
O8 Fe1 O18 Fe2 56.70(11) .
O15 Fe1 O18 Fe2 7(3) .
O5 Fe1 O18 Fe2 145.62(10) 1_545
O4 Fe1 O18 Fe2 -125.97(11) 2_545
O1 Fe1 O18 Fe3 143.02(10) .
O8 Fe1 O18 Fe3 -120.86(10) .
O15 Fe1 O18 Fe3 -171(21) .
O5 Fe1 O18 Fe3 -31.95(11) 1_545
O4 Fe1 O18 Fe3 56.47(11) 2_545
O9 Fe2 O18 Fe1 -42.71(12) .
O11 Fe2 O18 Fe1 138.18(12) 4_576
O2 Fe2 O18 Fe1 50.09(13) .
O13 Fe2 O18 Fe1 -130.43(12) 3_665
O16 Fe2 O18 Fe1 7(2) .
O9 Fe2 O18 Fe3 134.90(11) .
O11 Fe2 O18 Fe3 -44.20(12) 4_576
O2 Fe2 O18 Fe3 -132.30(11) .
O13 Fe2 O18 Fe3 47.18(12) 3_665
O16 Fe2 O18 Fe3 -175(21) .
O10 Fe3 O18 Fe1 -128.72(11) 4_576
O6 Fe3 O18 Fe1 50.36(12) 1_545
O12 Fe3 O18 Fe1 139.79(11) 3_665
O3 Fe3 O18 Fe1 -39.56(11) 2_545
O17 Fe3 O18 Fe1 -32(3) .
O10 Fe3 O18 Fe2 53.63(11) 4_576
O6 Fe3 O18 Fe2 -127.29(11) 1_545
O12 Fe3 O18 Fe2 -37.85(12) 3_665
O3 Fe3 O18 Fe2 142.79(10) 2_545
O17 Fe3 O18 Fe2 151(3) .
Fe1 O1 C1 O2 25.1(5) .
Fe1 O1 C1 C1A -150.1(2) .
Fe2 O2 C1 O1 -4.0(5) .
Fe2 O2 C1 C1A 171.30(19) .
Fe3 O3 C2 O4 27.1(5) 2
Fe3 O3 C2 C4C -155.0(2) 2
Fe1 O4 C2 O3 5.6(5) 2
Fe1 O4 C2 C4C -172.37(19) 2
Fe3 O6 C3 O5 43.2(5) 1_565
Fe3 O6 C3 C4D -136.4(2) 1_565
Fe1 O5 C3 O6 -9.9(5) 1_565
Fe1 O5 C3 C4D 169.69(19) 1_565
Fe1 O8 C4 O9 -9.9(5) .
Fe1 O8 C4 C1E 169.2(2) .
Fe2 O9 C4 O8 36.6(5) .
Fe2 O9 C4 C1E -142.5(2) .
Fe2 O11 C5 O10 -14.0(6) 4_575
Fe2 O11 C5 C4G 166.2(3) 4_575
Fe3 O10 C5 O11 -4.5(5) 4_575
Fe3 O10 C5 C4G 175.4(2) 4_575
Fe2 O13 C6 O12 -7.4(6) 3_665
Fe2 O13 C6 C4H 167.3(2) 3_665
Fe3 O12 C6 O13 -10.0(6) 3_665
Fe3 O12 C6 C4H 175.0(2) 3_665
O1 C1 C1A C6A -173.3(3) .
O2 C1 C1A C6A 11.2(4) .
O1 C1 C1A C2A 9.0(4) .
O2 C1 C1A C2A -166.6(2) .
C6A C1A C2A C3A 0.5(2) .
C1 C1A C2A C3A 178.2(3) .
C1A C2A C3A C4A 0.7(2) .
C2A C3A C4A C5A -1.0(4) .
C2A C3A C4A C1B -175.0(3) .
C3A C4A C5A C6A 0.3(5) .
C1B C4A C5A C6A 174.4(3) .
C2A C1A C6A C5A -1.2(4) .
C1 C1A C6A C5A -179.0(3) .
C4A C5A C6A C1A 0.8(5) .
C3A C4A C1B C6B -144.4(3) .
C5A C4A C1B C6B 41.7(4) .
C3A C4A C1B C2B 38.1(4) .
C5A C4A C1B C2B -135.9(3) .
C6B C1B C2B C3B 0.1(2) .
C4A C1B C2B C3B 177.6(3) .
C1B C2B C3B C4B -0.2(2) .
C1B C2B C3B C1C -174.3(3) .
C2B C3B C4B O7 -179.8(4) .
C1C C3B C4B O7 -5.9(5) .
C2B C3B C4B C5B 0.5(4) .
C1C C3B C4B C5B 174.3(3) .
O7 C4B C5B C6B 179.6(4) .
C3B C4B C5B C6B -0.6(5) .
O7 C4B C5B C1D 1.9(5) .
C3B C4B C5B C1D -178.4(3) .
C4B C5B C6B C1B 0.5(5) .
C1D C5B C6B C1B 178.3(3) .
C2B C1B C6B C5B -0.2(4) .
C4A C1B C6B C5B -177.8(3) .
C4B C3B C1C C6C -51.2(4) .
C2B C3B C1C C6C 122.7(3) .
C4B C3B C1C C2C 131.8(3) .
C2B C3B C1C C2C -54.3(3) .
C6C C1C C2C C3C -0.1(2) .
C3B C1C C2C C3C 176.9(3) .
C1C C2C C3C C4C -0.4(2) .
C2C C3C C4C C5C 0.9(4) .
C2C C3C C4C C2 -178.5(2) .
O3 C2 C4C C5C -178.9(3) .
O4 C2 C4C C5C -0.8(4) .
O3 C2 C4C C3C 0.4(4) .
O4 C2 C4C C3C 178.5(3) .
C3C C4C C5C C6C -0.8(4) .
C2 C4C C5C C6C 178.5(3) .
C2C C1C C6C C5C 0.1(4) .
C3B C1C C6C C5C -176.9(3) .
C4C C5C C6C C1C 0.3(4) .
C6B C5B C1D C2D 130.0(3) .
C4B C5B C1D C2D -52.2(4) .
C6B C5B C1D C6D -56.2(4) .
C4B C5B C1D C6D 121.5(3) .
C6D C1D C2D C3D -0.6(2) .
C5B C1D C2D C3D 173.1(3) .
C1D C2D C3D C4D -0.5(2) .
C2D C3D C4D C5D 0.7(4) .
C2D C3D C4D C3 -170.6(3) .
O6 C3 C4D C3D 165.5(3) .
O5 C3 C4D C3D -14.1(4) .
O6 C3 C4D C5D -6.1(5) .
O5 C3 C4D C5D 174.3(3) .
C3D C4D C5D C6D 0.0(4) .
C3 C4D C5D C6D 171.7(3) .
C4D C5D C6D C1D -1.1(4) .
C2D C1D C6D C5D 1.3(4) .
C5B C1D C6D C5D -172.6(3) .
O8 C4 C1E C6E 19.9(5) .
O9 C4 C1E C6E -161.0(3) .
O8 C4 C1E C2E -162.6(3) .
O9 C4 C1E C2E 16.6(4) .
C6E C1E C2E C3E 0.2(2) .
C4 C1E C2E C3E -177.5(3) .
C1E C2E C3E C4E -0.1(2) .
C2E C3E C4E C5E -0.1(4) .
C2E C3E C4E C1F 173.4(3) .
C3E C4E C5E C6E 0.2(5) .
C1F C4E C5E C6E -173.1(3) .
C2E C1E C6E C5E -0.1(4) .
C4 C1E C6E C5E 177.4(3) .
C4E C5E C6E C1E -0.1(5) .
C3E C4E C1F C6F 55.6(4) .
C5E C4E C1F C6F -131.1(4) .
C3E C4E C1F C2F -118.9(3) .
C5E C4E C1F C2F 54.4(4) .
C6F C1F C2F C3F -0.6(2) .
C4E C1F C2F C3F 173.9(3) .
C1F C2F C3F C4F -0.3(2) .
C1F C2F C3F C1G -174.4(3) .
C2F C3F C4F C5F 0.7(4) .
C1G C3F C4F C5F 174.8(4) .
C3F C4F C5F C6F -0.1(5) .
C3F C4F C5F C1H -174.9(3) .
C2F C1F C6F C5F 1.2(5) .
C4E C1F C6F C5F -173.3(4) .
C2F C1F C6F O14 -178.1(4) .
C4E C1F C6F O14 7.4(6) .
C4F C5F C6F C1F -0.9(5) .
C1H C5F C6F C1F 173.9(3) .
C4F C5F C6F O14 178.5(5) .
C1H C5F C6F O14 -6.8(6) .
C4F C3F C1G C6G 38.8(5) .
C2F C3F C1G C6G -147.3(3) .
C4F C3F C1G C2G -135.3(3) .
C2F C3F C1G C2G 38.6(4) .
C6G C1G C2G C3G -0.4(2) .
C3F C1G C2G C3G 174.0(3) .
C1G C2G C3G C4G -0.4(2) .
C2G C3G C4G C5G 0.3(4) .
C2G C3G C4G C5 -178.7(3) .
O11 C5 C4G C5G -9.6(5) .
O10 C5 C4G C5G 170.5(3) .
O11 C5 C4G C3G 169.4(3) .
O10 C5 C4G C3G -10.5(5) .
C3G C4G C5G C6G 0.5(5) .
C5 C4G C5G C6G 179.5(3) .
C4G C5G C6G C1G -1.3(5) .
C2G C1G C6G C5G 1.3(4) .
C3F C1G C6G C5G -173.0(4) .
C4F C5F C1H C6H -138.3(4) .
C6F C5F C1H C6H 47.0(5) .
C4F C5F C1H C2H 38.5(5) .
C6F C5F C1H C2H -136.1(3) .
C6H C1H C2H C3H -0.3(2) .
C5F C1H C2H C3H -177.3(3) .
C1H C2H C3H C4H -0.1(2) .
C2H C3H C4H C5H 0.0(4) .
C2H C3H C4H C6 -177.1(3) .
O13 C6 C4H C5H -2.3(6) .
O12 C6 C4H C5H 173.0(3) .
O13 C6 C4H C3H 174.7(3) .
O12 C6 C4H C3H -10.0(5) .
C3H C4H C5H C6H 0.6(5) .
C6 C4H C5H C6H 177.7(3) .
C2H C1H C6H C5H 0.9(4) .
C5F C1H C6H C5H 177.7(3) .
C4H C5H C6H C1H -1.0(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.018 0.002 12348 2824 ' '
