#------------------------------------------------------------------------------
#$Date: 2017-06-04 13:04:59 +0300 (Sun, 04 Jun 2017) $
#$Revision: 197244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/60/4126096.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_4126096
loop_
_publ_author_name
'Zhang, Feng-Ming'
'Dong, Long-Zhang'
'Qin, Jun-Sheng'
'Guan, Wei'
'Liu, Jiang'
'Li, Shun-Li'
'Lu, Meng'
'Lan, Ya-Qian'
'Su, Zhong-Min'
'Zhou, Hong-Cai'
_publ_section_title
;
 Effect of Imidazole Arrangements on Proton-Conductivity in Metal-Organic
 Frameworks.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6183
_journal_page_last               6189
_journal_paper_doi               10.1021/jacs.7b01559
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '0.06(C918 H612 Fe54 N108 O234)'
_chemical_formula_sum            'C51 H34 Fe3 N6 O13'
_chemical_formula_weight         1106.39
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.696(5)
_cell_length_b                   27.696
_cell_length_c                   72.829(13)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.034
_cell_measurement_theta_min      2.231
_cell_volume                     48380(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.45
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            49893
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.162
_diffrn_reflns_theta_max         23.162
_diffrn_reflns_theta_min         1.693
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.684
_exptl_crystal_description       block
_exptl_crystal_F_000             10152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
TITL 1         R -3 c       R = 0.17
CELL   27.6960   27.6960   72.8290     90.00     90.00    120.00
SPGR R-3c
# Solvent Accessible Volume =     31727
# Electrons Found in S.A.V. =      6440
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.680 0.572 0.464 !       2.70 eA-3
C102 0.658 0.603 0.522 !       1.83 eA-3
C103 0.787 0.407 0.224 !       1.75 eA-3
C104 0.548 0.292 0.940 !       1.72 eA-3
C105 0.154 0.366 0.168 !       1.71 eA-3
C106 0.549 0.132 0.374 !       1.69 eA-3
C107 0.798 0.122-0.001 !       1.67 eA-3
C108 0.202 0.878 0.001 !       1.67 eA-3
C109 0.522 0.105 0.031 !       1.66 eA-3
C110 0.336 0.673 0.202 !       1.65 eA-3
C111 0.493 0.992 0.383 !       1.62 eA-3
C112 0.900 0.444 0.874 !       1.59 eA-3
C113 0.452 0.506 0.168 !       1.55 eA-3
C114 0.616 0.678 0.605 !       1.54 eA-3
C115 0.370 0.603 0.284 !       1.54 eA-3
C116 0.242 0.979 0.317 !       1.53 eA-3
C117 0.299 0.312 0.070 !       1.52 eA-3
C118 0.484 0.985 0.500 !       1.51 eA-3
C119 0.907 0.805 0.202 !       1.49 eA-3
C120 0.094 0.898 0.296 !       1.49 eA-3
C121 1.000 1.002 0.313 !       1.47 eA-3
C122 0.172 0.072 0.652 !       1.47 eA-3
C123 0.101 0.928 0.848 !       1.46 eA-3
C124 0.256 0.803 0.379 !       1.46 eA-3
C125 0.773 0.508 0.489 !       1.45 eA-3
C126 0.851 0.406 0.482 !       1.45 eA-3
C127 0.813 0.924 0.852 !       1.43 eA-3
C128 0.101 0.404 0.863 !       1.40 eA-3
Q129 0.054 0.595 0.223 !       1.39 eA-3
C130 0.999 1.001 0.051 !       1.36 eA-3
C131 0.280 0.024 0.243 !       1.35 eA-3
C132 0.492 0.021 0.508 !       1.34 eA-3
C133 0.744 0.885 0.293 !       1.34 eA-3
C134 0.523 0.047 0.382 !       1.33 eA-3
C135 0.337 0.702 0.855 !       1.33 eA-3
C136 0.569 0.145 0.378 !       1.32 eA-3
C137 0.978 0.234 0.945 !       1.31 eA-3
C138 0.663 0.664 0.249 !       1.30 eA-3
C139 0.743 0.553 0.610 !       1.28 eA-3
Q140 0.915 0.786 0.449 !       1.27 eA-3
C141 0.397 0.276 0.969 !       1.26 eA-3
C142 0.259 0.775 0.495 !       1.26 eA-3
Q143 0.642 0.541 0.074 !       1.25 eA-3
C144 1.000 0.976 0.164 !       1.24 eA-3
C145 0.329 0.707 0.976 !       1.24 eA-3
C146 0.446 0.116 0.277 !       1.22 eA-3
C147 0.814 0.400 0.975 !       1.22 eA-3
C148 0.508 0.232 0.691 !       1.21 eA-3
C149 0.867 0.421 0.992 !       1.21 eA-3
C150 0.992 0.312 0.238 !       1.20 eA-3
C151 0.008 0.091 0.257 !       1.20 eA-3
C152 0.151 0.336 0.222 !       1.19 eA-3
C153 0.721 0.844 0.965 !       1.19 eA-3
Q154 0.992 0.655 0.598 !       1.19 eA-3
C155 0.673 0.835 0.848 !       1.18 eA-3
C156 0.087 0.552 0.468 !       1.18 eA-3
C157 0.593 0.318 0.212 !       1.18 eA-3
C158 0.743 0.945 0.758 !       1.17 eA-3
Q159 0.828 0.968 0.546 !       1.17 eA-3
C160 0.758 0.522 0.995 !       1.17 eA-3
Q161 0.719 0.214 0.371 !       1.16 eA-3
C162 0.336 0.674 0.937 !       1.15 eA-3
Q163 0.010 0.673 0.929 !       1.15 eA-3
C164 0.063 0.681 0.394 !       1.14 eA-3
C165 0.632 0.633 0.250 !       1.14 eA-3
C166 0.922 0.767 0.727 !       1.14 eA-3
C167 0.769 0.073 0.836 !       1.13 eA-3
C168 0.386 0.921 0.926 !       1.13 eA-3
C169 0.588 0.168 0.194 !       1.12 eA-3
C170 0.806 0.943 0.304 !       1.11 eA-3
Q171 0.344 0.642 0.118 !       1.11 eA-3
C172 0.255 0.508 0.527 !       1.10 eA-3
C173 0.150 0.085 0.847 !       1.09 eA-3
C174 0.314 0.395 0.340 !       1.09 eA-3
C175 0.089 0.590 0.952 !       1.08 eA-3
C176 0.938 0.863 0.656 !       1.08 eA-3
C177 0.149 0.054 0.157 !       1.08 eA-3
C178 0.515 0.436 0.015 !       1.07 eA-3
C179 0.603 0.823 0.210 !       1.07 eA-3
Q180 0.398 0.811 0.216 !       1.06 eA-3
C181 0.164 0.585 0.981 !       1.06 eA-3
Q182 0.406 0.268 0.578 !       1.05 eA-3
Q183 0.539 0.827 0.919 !       1.05 eA-3
C184 0.632 0.139 0.202 !       1.04 eA-3
C185 0.376 0.313 0.071 !       1.04 eA-3
C186 0.242 0.490 0.832 !       1.04 eA-3
C187 0.768 0.313 0.976 !       1.04 eA-3
C188 0.774 0.310 0.457 !       1.04 eA-3
Q189 1.001 0.727 0.922 !       1.03 eA-3
Q190 0.750 0.263 0.884 !       1.03 eA-3
C191 0.257 0.743 0.196 !       1.03 eA-3
C192 0.991 0.907 0.891 !       1.03 eA-3
Q193 0.209 0.547 0.168 !       1.02 eA-3
Q194 0.877 0.789 0.367 !       1.02 eA-3
C195 0.642 0.305 0.509 !       1.02 eA-3
C196 0.069 0.516 0.913 !       1.02 eA-3
C197 0.132 0.229 0.792 !       1.02 eA-3
C198 0.893 0.790 0.323 !       1.01 eA-3
C199 0.275 0.779 0.476 !       1.01 eA-3
;
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²+1252.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6087
_reflns_number_total             7570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b01559_si_003.cif
_cod_data_source_block           Im-Fe-MOF
_cod_original_cell_volume        48382(20)
_cod_database_code               4126096
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.938
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{N2, C2}
3. Restrained distances
 N1-C1 = C2-C1
 1.4 with sigma of 0.02
4. Restrained planarity
 N3, C5B, N4B, C4B, C3B
 with sigma of 0.1
 C3A, C4A, N4A, C5A, N3
 with sigma of 0.1
 N1, C1_$1, C1, N2_$1, N2
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C4A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C4B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(N4B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C26) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.2
Uanis(N2) = Uanis(C2)
6. Others
 Fixed Sof: N2(0.5) C5B(0.25) H5B(0.25) N4B(0.25) H4B(0.25) C4B(0.25)
 H4BA(0.25) C3B(0.25) H3B(0.25) N4A(0.75) H4A(0.75) C2(0.5) C3A(0.75) H3A(0.75)
 C4A(0.75) H4AA(0.75) C5A(0.75) H5A(0.75)
7.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5B(H5B), N4B(H4B), C4B(H4BA), C3B(H3B), N4A(H4A), C1(H1), C3A(H3A),
 C4A(H4AA), C5A(H5A), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C16(H16),
 C18(H18), C21(H21), C22(H22), C24(H24), C25(H25)
7.b Fitted pentagon refined as free rotating group:
 N3(C5B,N4B,C4B,C3B)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20689(4) -0.07048(4) 0.06976(2) 0.0160(3) Uani 1 1 d . . . . .
Fe2 Fe 0.33762(5) 0.00428(5) 0.083333 0.0182(3) Uani 1 2 d S T P . .
O1 O 0.2688(2) -0.0645(2) 0.083333 0.0185(14) Uani 1 2 d S T P . .
O2 O 0.25132(19) -0.02323(18) 0.04786(5) 0.0216(10) Uani 1 1 d . U . . .
O3 O 0.33998(19) 0.00940(19) 0.05596(5) 0.0251(11) Uani 1 1 d . . . . .
O4 O 0.61474(18) 0.0312(2) -0.08187(6) 0.0312(12) Uani 1 1 d . . . . .
O5 O 0.67035(18) 0.12415(18) -0.08497(6) 0.0243(10) Uani 1 1 d . . . . .
O6 O 0.33289(18) 0.19402(18) -0.05582(5) 0.0209(10) Uani 1 1 d . . . . .
O7 O 0.39559(18) 0.21162(18) -0.07787(5) 0.0220(10) Uani 1 1 d . . . . .
N1 N 0.4114(3) 0.0781(3) 0.083333 0.034(2) Uani 1 2 d DS T P A .
N2 N 0.4786(13) 0.1652(14) 0.0788(7) 0.43(5) Uani 0.5 1 d . . . A 3
H2 H 0.496375 0.199874 0.074864 0.515 Uiso 1 1 calc R . . A 3
N3 N 0.1368(2) -0.0792(2) 0.05569(7) 0.0274(14) Uani 1 1 d . . . . .
C5B C 0.0849(6) -0.1282(5) 0.0524(3) 0.051(10) Uani 0.25 1 d G . . B 2
H5B H 0.074426 -0.164697 0.056495 0.062 Uiso 0.25 1 calc R . . B 2
N4B N 0.0513(6) -0.1131(12) 0.0419(4) 0.13(2) Uani 0.25 1 d G U . B 2
H4B H 0.017187 -0.135844 0.038008 0.158 Uiso 0.25 1 calc R . . B 2
C4B C 0.0825(11) -0.0547(12) 0.0387(5) 0.081(15) Uani 0.25 1 d G U . B 2
H4BA H 0.070192 -0.033410 0.031988 0.098 Uiso 0.25 1 calc R . . B 2
C3B C 0.1353(9) -0.0338(5) 0.0472(4) 0.071(12) Uani 0.25 1 d G U . B 2
H3B H 0.164584 0.003978 0.047250 0.086 Uiso 0.25 1 calc R . . B 2
N4A N 0.0587(8) -0.0758(10) 0.0499(2) 0.181(11) Uani 0.75 1 d . . . B 1
H4A H 0.028778 -0.072829 0.051618 0.218 Uiso 0.75 1 calc R . . B 1
C1 C 0.4223(10) 0.1268(7) 0.0748(4) 0.287(16) Uani 1 1 d D U . . .
H1 H 0.397263 0.133172 0.067754 0.344 Uiso 1 1 calc R . . A 3
C2 C 0.4786(13) 0.1652(14) 0.0788(7) 0.43(5) Uani 0.5 1 d D . . A 1
C3A C 0.1269(7) -0.0892(7) 0.0377(2) 0.095(6) Uani 0.75 1 d . . . B 1
H3A H 0.150109 -0.094625 0.029352 0.114 Uiso 0.75 1 calc R . . B 1
C4A C 0.0777(8) -0.0904(8) 0.0331(3) 0.104(6) Uani 0.75 1 d . U . B 1
H4AA H 0.059956 -0.098966 0.021401 0.124 Uiso 0.75 1 calc R . . B 1
C5A C 0.0980(8) -0.0681(9) 0.0620(3) 0.122(8) Uani 0.75 1 d . . . B 1
H5A H 0.098465 -0.055743 0.074222 0.147 Uiso 0.75 1 calc R . . B 1
C6 C 0.3036(3) 0.0027(3) 0.04461(8) 0.0209(15) Uani 1 1 d . U . . .
C7 C 0.3221(3) 0.0263(3) 0.02598(9) 0.0266(16) Uani 1 1 d . . . . .
C8 C 0.3788(4) 0.0520(4) 0.02228(11) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.404194 0.054385 0.031486 0.056 Uiso 1 1 calc R . . . .
C9 C 0.3981(3) 0.0745(3) 0.00468(10) 0.042(2) Uani 1 1 d . U . . .
H9 H 0.436591 0.090537 0.001905 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3623(3) 0.0738(3) -0.00860(9) 0.0328(18) Uani 1 1 d . . . . .
C11 C 0.3059(3) 0.0490(3) -0.00447(9) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.280819 0.048177 -0.013529 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2858(3) 0.0259(3) 0.01237(9) 0.0328(18) Uani 1 1 d . . . . .
H12 H 0.247100 0.009440 0.014904 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3851(3) 0.0988(3) -0.02693(9) 0.0352(19) Uani 1 1 d . . . . .
C14 C 0.4263(3) 0.0924(4) -0.03462(10) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.438698 0.070531 -0.028305 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4515(3) 0.1167(3) -0.05154(9) 0.0367(19) Uani 1 1 d . . . . .
C16 C 0.4341(3) 0.1496(3) -0.06040(9) 0.0297(17) Uani 1 1 d . . . . .
H16 H 0.451001 0.167137 -0.071672 0.036 Uiso 1 1 calc R . . . .
C17 C 0.3925(3) 0.1570(3) -0.05302(9) 0.0289(17) Uani 1 1 d . . . . .
C18 C 0.3678(3) 0.1315(3) -0.03602(9) 0.0308(17) Uani 1 1 d . . . . .
H18 H 0.339299 0.136886 -0.030850 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3726(3) 0.1904(3) -0.06310(7) 0.0180(14) Uani 1 1 d . U . . .
C20 C 0.4956(3) 0.1068(3) -0.05938(9) 0.0347(19) Uani 1 1 d . . . . .
C21 C 0.4927(3) 0.0557(3) -0.05805(12) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.461568 0.025708 -0.052126 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5345(3) 0.0474(3) -0.06523(10) 0.0342(18) Uani 1 1 d . . . . .
H22 H 0.531519 0.011725 -0.064517 0.041 Uiso 1 1 calc R . . . .
C23 C 0.5800(3) 0.0908(3) -0.07332(9) 0.0322(19) Uani 1 1 d . . . . .
C24 C 0.5839(3) 0.1417(3) -0.07488(9) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.615838 0.171649 -0.080491 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5423(3) 0.1499(3) -0.06844(10) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.544871 0.185117 -0.070069 0.048 Uiso 1 1 calc R . . . .
C26 C 0.6257(3) 0.0820(3) -0.08049(9) 0.0285(16) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
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 Fe1 O2 96.96(17) . .
O1 Fe1 O5 94.72(16) . 36
N4Aa C5Aa N3 115.0(16) . .
O1 Fe1 O6 94.08(15) . 20
C4Bb N4Bb C5B 108.0 . .
N4Bb C4Bb C3B 108.0 . .
C3Aa C4Aa N4A 105.8(15) . .
O1 Fe1 O7 93.66(17) . 34_545
N2c N2c C1 111(2) 18_544 .
O1 Fe1 N3 177.7(2) . .
O2 Fe1 O7 169.22(17) . 34_545
C2a C2a C1 111(2) 18_544 .
C5Aa N4Aa C4A 102.6(16) . .
C3Aa N3 Fe1 125.7(8) . .
C5Bb N3 Fe1 129.0(8) . .
C3Bb N3 Fe1 123.0(8) . .
C5Aa N3 Fe1 127.4(9) . .
C5Bb N3 C3B 108.0 . .
C5Aa N3 C3A 106.2(11) . .
O2 Fe1 N3 85.32(19) . .
O5 Fe1 O2 90.93(17) 36 .
O5 Fe1 O6 171.18(18) 36 20
O5 Fe1 O7 90.05(18) 36 34_545
O5 Fe1 N3 85.4(2) 36 .
O6 Fe1 O2 88.60(17) 20 .
O6 Fe1 O7 88.79(17) 20 34_545
O6 Fe1 N3 85.8(2) 20 .
O7 Fe1 N3 84.06(19) 34_545 .
O1 Fe2 O3 92.97(14) . 18_544
O1 Fe2 O3 92.97(14) . .
O1 Fe2 O4 94.83(14) . 36
O1 Fe2 O4 94.83(14) . 19_655
O1 Fe2 N1 180.0(5) . .
O3 Fe2 O3 174.1(3) . 18_544
O3 Fe2 O4 90.90(18) . 36
O3 Fe2 O4 88.60(18) 18_544 36
O3 Fe2 O4 90.91(18) 18_544 19_655
O3 Fe2 O4 88.59(18) . 19_655
O3 Fe2 N1 87.03(14) 18_544 .
O3 Fe2 N1 87.03(14) . .
O4 Fe2 O4 170.3(3) 19_655 36
O4 Fe2 N1 85.17(14) 19_655 .
O4 Fe2 N1 85.17(14) 36 .
Fe1 O1 Fe1 121.1(3) 18_544 .
Fe2 O1 Fe1 119.45(15) . .
Fe2 O1 Fe1 119.45(15) . 18_544
N3 C5Bb N4B 108.0 . .
C6 O2 Fe1 131.0(4) . .
N3 C3Bb C4B 108.0 . .
N3 C3Aa C4A 109.9(16) . .
C6 O3 Fe2 131.1(4) . .
C26 O4 Fe2 133.4(4) . 19_655
C26 O5 Fe1 127.4(5) . 30
C19 O6 Fe1 124.8(4) . 21
C19 O7 Fe1 135.5(4) . 28
C1 N1 Fe2 127.0(10) . .
C1 N1 Fe2 127.0(10) 18_544 .
C1 N1 C1 106(2) . 18_544
N1 C1 N2 105(2) . .
N1 C1 C2 105(2) . .
O2 C6 C7 117.5(6) . .
O3 C6 O2 124.5(5) . .
O3 C6 C7 117.9(6) . .
C8 C7 C6 117.1(6) . .
C8 C7 C12 119.2(6) . .
C12 C7 C6 123.6(6) . .
C7 C8 C9 119.0(7) . .
C10 C9 C8 121.5(7) . .
C9 C10 C11 118.5(6) . .
C9 C10 C13 119.2(6) . .
C11 C10 C13 122.3(6) . .
C12 C11 C10 121.3(7) . .
C11 C12 C7 120.4(7) . .
C14 C13 C10 119.8(6) . .
C14 C13 C18 118.4(6) . .
C18 C13 C10 121.7(6) . .
C13 C14 C15 123.0(7) . .
C14 C15 C20 120.1(6) . .
C16 C15 C14 118.0(6) . .
C16 C15 C20 121.9(6) . .
C17 C16 C15 120.6(6) . .
C16 C17 C18 119.8(6) . .
C16 C17 C19 119.9(6) . .
C18 C17 C19 120.2(6) . .
C13 C18 C17 120.1(6) . .
O6 C19 C17 116.6(5) . .
O7 C19 O6 125.9(6) . .
O7 C19 C17 117.5(6) . .
C21 C20 C15 121.9(7) . .
C21 C20 C25 117.3(7) . .
C25 C20 C15 120.8(7) . .
C20 C21 C22 121.1(7) . .
C23 C22 C21 119.5(7) . .
C22 C23 C26 119.2(7) . .
C24 C23 C22 120.7(6) . .
C24 C23 C26 120.1(7) . .
C23 C24 C25 120.3(7) . .
C24 C25 C20 121.0(7) . .
O4 C26 C23 116.7(7) . .
O5 C26 O4 125.7(7) . .
O5 C26 C23 117.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.914(3) .
Fe1 O2 2.040(4) .
Fe1 O5 2.016(4) 36
Fe1 O6 2.017(4) 20
Fe1 O7 2.052(4) 34_545
N2c N2 1.16(12) 18_544
Fe1 N3 2.099(5) .
C5Bb N4B 1.4200 .
N4Bb C4B 1.4200 .
C4Bb C3B 1.4200 .
N2c C1 1.408(18) .
C2a C2 1.16(12) 18_544
C3Aa C4A 1.39(2) .
N4Aa C4A 1.47(3) .
N4Aa C5A 1.33(2) .
Fe2 O1 1.905(6) .
Fe2 O3 1.997(4) .
Fe2 O3 1.997(4) 18_544
Fe2 O4 2.003(5) 19_655
Fe2 O4 2.003(5) 36
Fe2 N1 2.044(8) .
O1 Fe1 1.914(3) 18_544
O2 C6 1.277(8) .
O3 C6 1.243(8) .
O4 Fe2 2.003(5) 19_655
O4 C26 1.288(8) .
O5 Fe1 2.016(4) 30
O5 C26 1.247(8) .
O6 Fe1 2.018(4) 21
O6 C19 1.269(7) .
O7 Fe1 2.052(4) 28
O7 C19 1.238(7) .
N1 C1 1.373(16) .
N1 C1 1.373(16) 18_544
N3 C5B 1.4200 .
N3 C3B 1.4200 .
N3 C3A 1.339(15) .
N3 C5A 1.339(18) .
C1 C2 1.408(18) .
C6 C7 1.481(9) .
C7 C8 1.388(10) .
C7 C12 1.407(9) .
C8 C9 1.409(10) .
C9 C10 1.377(10) .
C10 C11 1.389(10) .
C10 C13 1.490(9) .
C11 C12 1.367(9) .
C13 C14 1.360(10) .
C13 C18 1.388(10) .
C14 C15 1.411(10) .
C15 C16 1.384(10) .
C15 C20 1.491(9) .
C16 C17 1.377(9) .
C17 C18 1.421(9) .
C17 C19 1.487(9) .
C20 C21 1.380(11) .
C20 C25 1.411(10) .
C21 C22 1.393(10) .
C22 C23 1.365(10) .
C23 C24 1.362(10) .
C23 C26 1.499(10) .
C24 C25 1.364(10) .
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 -0.008 -0.028 -0.001 31726 6483 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 2 0 1.470
-2 2 2 1.788
-1 1 4 1.404
0 0 6 1.678
0 0 12 3.357
0 0 30 8.417
0 0 36 10.117
