#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:54:53 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708433.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_7708433
loop_
_publ_author_name
'Chakraborty, Buddhadeb'
'Sahoo, Sumit'
'Narayansamy, Raja'
'Usharani, Dandamudi'
'Rath, Harapriya'
_publ_section_title
;
 Structural isolation of NIR absorbing ferrocenyl bridged N-confused fused
 expanded phlorin, N-confused porphodimethene and the π-extended corrorin
 isomer: synthesis and characterization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02385C
_journal_year                    2021
_chemical_formula_moiety         'C68 H40 F8 Fe N4'
_chemical_formula_sum            'C68 H40 F8 Fe N4'
_chemical_formula_weight         1120.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                118.145(5)
_cell_angle_beta                 93.156(5)
_cell_angle_gamma                99.868(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8521(18)
_cell_length_b                   17.560(3)
_cell_length_c                   17.760(3)
_cell_measurement_reflns_used    7512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.30
_cell_volume                     2903.9(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.73
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_number            10092
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.272
_exptl_absorpt_coefficient_mu    0.330
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0735
_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)+(0.0839P)²+3.3586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6742
_reflns_number_total             10092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02385c2.cif
_cod_data_source_block           mo_hr140120_0m_a
_cod_original_cell_volume        2903.9(8)
_cod_database_code               7708433
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00J)
2.b Secondary CH2 refined with riding coordinates:
 C01K(H01B,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00V(H00V), C00Y(H00Y), C010(H010), C011(H011), C012(H012),
 C014(H014), C016(H016), C018(H018), C01A(H01A), C01C(H01C), C01E(H01E),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe01 Fe 0.09185(6) 0.35175(4) 0.00327(4) 0.02026(19) Uani 1 1 d . . . . .
F2 F 0.1529(2) 0.21520(17) 0.41639(16) 0.0290(6) Uani 1 1 d . . . . .
F1 F 0.4738(2) 0.47401(18) 0.57868(17) 0.0297(7) Uani 1 1 d . . . . .
F8 F 0.5117(3) 0.95201(18) 0.41266(17) 0.0321(7) Uani 1 1 d . . . . .
F4 F 0.0734(3) 0.70710(19) 0.64867(18) 0.0352(7) Uani 1 1 d . . . . .
F7 F 0.1093(3) 0.82577(18) 0.24416(18) 0.0341(7) Uani 1 1 d . . . . .
F3 F 0.5078(3) 0.7846(2) 0.64661(18) 0.0387(7) Uani 1 1 d . . . . .
F6 F -0.0072(3) 0.9343(2) 0.56516(18) 0.0423(8) Uani 1 1 d . . . . .
F5 F 0.3888(3) 1.06319(19) 0.74276(19) 0.0409(8) Uani 1 1 d . . . . .
N00A N 0.1887(3) 0.3987(2) 0.3262(2) 0.0170(8) Uani 1 1 d . . . . .
N00B N 0.3223(3) 0.6487(2) 0.2548(2) 0.0169(8) Uani 1 1 d . . . . .
N00C N 0.2774(4) 0.7355(3) 0.4269(2) 0.0172(8) Uani 1 1 d . . . . .
N00D N 0.2220(3) 0.5642(2) 0.4101(2) 0.0187(8) Uani 1 1 d . . . . .
C00E C 0.1295(4) 0.3511(3) 0.2382(3) 0.0182(10) Uani 1 1 d . . . . .
C00F C 0.2223(4) 0.4840(3) 0.3962(3) 0.0169(9) Uani 1 1 d . . . . .
C00G C 0.2702(4) 0.3837(3) 0.4408(3) 0.0170(9) Uani 1 1 d . . . . .
C00H C 0.2670(4) 0.4761(3) 0.4707(3) 0.0160(9) Uani 1 1 d . . . . .
C00I C 0.3477(4) 0.5976(3) 0.1778(3) 0.0173(9) Uani 1 1 d . . . . .
C00J C 0.3265(4) 0.4988(3) 0.1441(3) 0.0164(9) Uani 1 1 d . . . . .
H00J H 0.267729 0.484471 0.179352 0.020 Uiso 1 1 calc R . . . .
C00K C 0.0643(4) 0.3836(3) 0.1959(3) 0.0157(9) Uani 1 1 d . . . . .
C00L C 0.2773(4) 0.8033(3) 0.4101(3) 0.0180(10) Uani 1 1 d . . . . .
C00M C 0.0204(4) 0.4670(3) 0.2466(3) 0.0199(10) Uani 1 1 d . . . . .
C00N C 0.3372(4) 0.7328(3) 0.2624(3) 0.0177(10) Uani 1 1 d . . . . .
C00O C 0.0240(4) 0.3325(3) 0.1018(3) 0.0204(10) Uani 1 1 d . . . . .
C00P C 0.2606(4) 0.6154(3) 0.5018(3) 0.0184(10) Uani 1 1 d . . . . .
C00Q C 0.4452(4) 0.4688(3) 0.1545(3) 0.0195(10) Uani 1 1 d . . . . .
C00R C 0.3132(4) 0.3455(3) 0.4922(3) 0.0179(10) Uani 1 1 d . . . . .
C00S C 0.2649(4) 0.7031(3) 0.5470(3) 0.0181(10) Uani 1 1 d . . . . .
C00T C 0.2891(4) 0.5604(3) 0.5385(3) 0.0186(10) Uani 1 1 d . . . . .
H00T H 0.317336 0.579395 0.597440 0.022 Uiso 1 1 calc R . . . .
C00U C 0.2225(4) 0.3408(3) 0.3539(3) 0.0180(10) Uani 1 1 d . . . . .
C00V C 0.3749(4) 0.7296(3) 0.1840(3) 0.0221(10) Uani 1 1 d . . . . .
H00V H 0.390839 0.777392 0.171950 0.026 Uiso 1 1 calc R . . . .
C00W C 0.2560(4) 0.7599(3) 0.5102(3) 0.0197(10) Uani 1 1 d . . . . .
C00X C 0.2579(4) 0.4488(3) 0.0507(3) 0.0209(10) Uani 1 1 d . . . . .
C00Y C 0.0382(4) 0.5366(3) 0.2279(3) 0.0193(10) Uani 1 1 d . . . . .
H00Y H 0.076900 0.530423 0.179241 0.023 Uiso 1 1 calc R . . . .
C00Z C 0.2392(4) 0.8481(3) 0.5475(3) 0.0203(10) Uani 1 1 d . . . . .
C010 C 0.2516(4) 0.8734(3) 0.4848(3) 0.0197(10) Uani 1 1 d . . . . .
H010 H 0.244002 0.929182 0.491271 0.024 Uiso 1 1 calc R . . . .
C011 C 0.0005(4) 0.6146(3) 0.2789(3) 0.0232(10) Uani 1 1 d . . . . .
H011 H 0.015572 0.661777 0.265980 0.028 Uiso 1 1 calc R . . . .
C012 C 0.3959(4) 0.2738(3) 0.5926(3) 0.0243(11) Uani 1 1 d . . . . .
H012 H 0.424755 0.248942 0.625689 0.029 Uiso 1 1 calc R . . . .
C013 C 0.2574(4) 0.2627(3) 0.4802(3) 0.0232(10) Uani 1 1 d . . . . .
C014 C 0.3829(4) 0.6452(3) 0.1317(3) 0.0221(10) Uani 1 1 d . . . . .
H014 H 0.406838 0.621820 0.075744 0.026 Uiso 1 1 calc R . . . .
C015 C 0.2088(4) 0.8962(3) 0.2859(3) 0.0221(10) Uani 1 1 d . . . . .
C016 C 0.1429(4) 0.2617(3) 0.2110(3) 0.0218(10) Uani 1 1 d . . . . .
H016 H 0.118067 0.213723 0.153597 0.026 Uiso 1 1 calc R . . . .
C017 C 0.3090(4) 0.8035(3) 0.3331(3) 0.0188(10) Uani 1 1 d . . . . .
C018 C 0.2765(5) 0.3673(3) -0.0175(3) 0.0253(11) Uani 1 1 d . . . . .
H018 H 0.334542 0.334392 -0.012809 0.030 Uiso 1 1 calc R . . . .
C019 C 0.3103(4) 0.8871(3) 0.3303(3) 0.0201(10) Uani 1 1 d . . . . .
C01A C -0.0421(4) 0.4776(3) 0.3169(3) 0.0230(10) Uani 1 1 d . . . . .
H01A H -0.058281 0.430831 0.330240 0.028 Uiso 1 1 calc R . . . .
C01B C 0.4134(4) 0.3920(3) 0.5608(3) 0.0216(10) Uani 1 1 d . . . . .
C01C C 0.4567(5) 0.3578(3) 0.6105(3) 0.0272(11) Uani 1 1 d . . . . .
H01C H 0.526495 0.391194 0.655935 0.033 Uiso 1 1 calc R . . . .
C01D C 0.1922(5) 0.9931(3) 0.6524(3) 0.0237(11) Uani 1 1 d . . . . .
C01E C -0.0724(4) 0.3478(3) 0.0547(3) 0.0252(11) Uani 1 1 d . . . . .
H01E H -0.115813 0.394527 0.079336 0.030 Uiso 1 1 calc R . . . .
C01F C 0.4098(5) 0.9607(3) 0.3722(3) 0.0246(11) Uani 1 1 d . . . . .
C01G C 0.1953(4) 0.2553(3) 0.2778(3) 0.0254(11) Uani 1 1 d . . . . .
H01G H 0.211630 0.202660 0.274995 0.030 Uiso 1 1 calc R . . . .
C01H C 0.2945(5) 0.2261(3) 0.5277(3) 0.0262(11) Uani 1 1 d . . . . .
H01H H 0.251196 0.168980 0.516211 0.031 Uiso 1 1 calc R . . . .
C01I C 0.0646(5) 0.2569(3) 0.0381(3) 0.0240(11) Uani 1 1 d . . . . .
H01I H 0.129960 0.232170 0.049286 0.029 Uiso 1 1 calc R . . . .
C01J C 0.1209(5) 0.4093(3) -0.0723(3) 0.0296(12) Uani 1 1 d . . . . .
H01J H 0.056817 0.409746 -0.110679 0.036 Uiso 1 1 calc R . . . .
C01K C 0.2049(5) 0.9037(3) 0.6361(3) 0.0281(11) Uani 1 1 d . . . . .
H01B H 0.123859 0.872039 0.641286 0.034 Uiso 1 1 calc R . . . .
H01D H 0.270962 0.910595 0.680937 0.034 Uiso 1 1 calc R . . . .
C01L C 0.1616(4) 0.4741(3) 0.0168(3) 0.0230(10) Uani 1 1 d . . . . .
H01L H 0.129314 0.525478 0.047958 0.028 Uiso 1 1 calc R . . . .
C01M C -0.0806(4) 0.5551(3) 0.3669(3) 0.0282(11) Uani 1 1 d . . . . .
H01M H -0.122372 0.561011 0.414358 0.034 Uiso 1 1 calc R . . . .
C01N C 0.1696(5) 1.1606(4) 0.6765(3) 0.0316(12) Uani 1 1 d . . . . .
H01N H 0.162223 1.216888 0.684137 0.038 Uiso 1 1 calc R . . . .
C01O C -0.0924(5) 0.2832(3) -0.0332(3) 0.0314(12) Uani 1 1 d . . . . .
H01O H -0.151161 0.278943 -0.077371 0.038 Uiso 1 1 calc R . . . .
C01P C 0.0739(5) 1.0868(3) 0.6258(3) 0.0292(12) Uani 1 1 d . . . . .
H01P H -0.000203 1.091584 0.598843 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.4102(5) 1.0383(3) 0.3719(3) 0.0313(12) Uani 1 1 d . . . . .
H01Q H 0.480730 1.087140 0.401261 0.038 Uiso 1 1 calc R . . . .
C01R C 0.4079(5) 0.7840(3) 0.6913(3) 0.0261(11) Uani 1 1 d . . . . .
C01S C 0.2853(4) 1.0713(3) 0.7036(3) 0.0248(11) Uani 1 1 d . . . . .
C01T C 0.2879(4) 0.7455(3) 0.6441(3) 0.0206(10) Uani 1 1 d . . . . .
C01U C 0.1924(5) 0.7444(3) 0.6915(3) 0.0256(11) Uani 1 1 d . . . . .
C01V C -0.0592(5) 0.6235(3) 0.3488(3) 0.0292(12) Uani 1 1 d . . . . .
H01V H -0.085172 0.676741 0.383979 0.035 Uiso 1 1 calc R . . . .
C01W C 0.4448(5) 0.4142(4) 0.1910(3) 0.0341(13) Uani 1 1 d . . . . .
H01W H 0.369304 0.395920 0.208459 0.041 Uiso 1 1 calc R . . . .
C01X C 0.1940(5) 0.3442(4) -0.0929(3) 0.0315(12) Uani 1 1 d . . . . .
H01X H 0.188341 0.293788 -0.147978 0.038 Uiso 1 1 calc R . . . .
C01Y C 0.0880(5) 1.0066(3) 0.6153(3) 0.0272(11) Uani 1 1 d . . . . .
C01Z C 0.2768(5) 1.1527(3) 0.7166(3) 0.0321(12) Uani 1 1 d . . . . .
H01Z H 0.342678 1.203214 0.752266 0.038 Uiso 1 1 calc R . . . .
C020 C 0.2042(5) 0.9733(3) 0.2846(3) 0.0316(12) Uani 1 1 d . . . . .
H020 H 0.132741 0.977602 0.254633 0.038 Uiso 1 1 calc R . . . .
C021 C 0.3070(5) 1.0449(3) 0.3285(3) 0.0328(12) Uani 1 1 d . . . . .
H021 H 0.306102 1.098901 0.328538 0.039 Uiso 1 1 calc R . . . .
C022 C 0.6630(5) 0.4117(4) 0.1780(3) 0.0367(13) Uani 1 1 d . . . . .
H022 H 0.736288 0.391392 0.184916 0.044 Uiso 1 1 calc R . . . .
C023 C 0.2120(6) 0.7797(4) 0.7812(3) 0.0397(14) Uani 1 1 d . . . . .
H023 H 0.143382 0.777007 0.811489 0.048 Uiso 1 1 calc R . . . .
C024 C 0.5521(5) 0.3860(4) 0.2024(4) 0.0424(14) Uani 1 1 d . . . . .
H024 H 0.549244 0.348357 0.227302 0.051 Uiso 1 1 calc R . . . .
C025 C -0.0089(5) 0.2249(3) -0.0446(3) 0.0312(12) Uani 1 1 d . . . . .
H025 H -0.003362 0.174513 -0.097160 0.037 Uiso 1 1 calc R . . . .
C026 C 0.5581(5) 0.4960(4) 0.1318(4) 0.0384(13) Uani 1 1 d . . . . .
H026 H 0.561791 0.534625 0.108029 0.046 Uiso 1 1 calc R . . . .
C027 C 0.4342(6) 0.8220(3) 0.7800(3) 0.0393(14) Uani 1 1 d . . . . .
H027 H 0.518222 0.849802 0.809933 0.047 Uiso 1 1 calc R . . . .
C028 C 0.3335(6) 0.8182(4) 0.8238(3) 0.0415(14) Uani 1 1 d . . . . .
H028 H 0.349219 0.842977 0.884868 0.050 Uiso 1 1 calc R . . . .
C029 C 0.6654(5) 0.4676(4) 0.1434(4) 0.0490(16) Uani 1 1 d . . . . .
H029 H 0.741725 0.486824 0.127308 0.059 Uiso 1 1 calc R . . . .
H00C H 0.271(6) 0.685(4) 0.390(4) 0.06(2) Uiso 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
C00X Fe01 C00O 110.67(17) . . ?
C018 Fe01 C00O 126.73(18) . . ?
C018 Fe01 C00X 40.58(17) . . ?
C01E Fe01 C00O 40.80(17) . . ?
C01E Fe01 C00X 130.02(18) . . ?
C01E Fe01 C018 165.89(17) . . ?
C01I Fe01 C00O 41.10(18) . . ?
C01I Fe01 C00X 120.71(18) . . ?
C01I Fe01 C018 105.9(2) . . ?
C01I Fe01 C01E 68.62(19) . . ?
C01I Fe01 C01J 159.67(19) . . ?
C01I Fe01 C01L 156.70(17) . . ?
C01I Fe01 C01O 69.1(2) . . ?
C01I Fe01 C01X 122.5(2) . . ?
C01I Fe01 C025 41.34(18) . . ?
C01J Fe01 C00O 157.39(19) . . ?
C01J Fe01 C00X 68.39(19) . . ?
C01J Fe01 C018 68.3(2) . . ?
C01J Fe01 C01E 121.35(19) . . ?
C01J Fe01 C01L 41.06(18) . . ?
C01J Fe01 C01O 106.2(2) . . ?
C01J Fe01 C01X 40.7(2) . . ?
C01J Fe01 C025 122.28(19) . . ?
C01L Fe01 C00O 123.45(18) . . ?
C01L Fe01 C00X 40.12(18) . . ?
C01L Fe01 C018 67.97(19) . . ?
C01L Fe01 C01E 111.61(19) . . ?
C01L Fe01 C01X 68.2(2) . . ?
C01O Fe01 C00O 68.80(18) . . ?
C01O Fe01 C00X 165.42(19) . . ?
C01O Fe01 C018 151.61(19) . . ?
C01O Fe01 C01E 40.21(19) . . ?
C01O Fe01 C01L 127.1(2) . . ?
C01O Fe01 C01X 117.4(2) . . ?
C01X Fe01 C00O 161.59(19) . . ?
C01X Fe01 C00X 67.95(19) . . ?
C01X Fe01 C018 40.20(19) . . ?
C01X Fe01 C01E 153.75(19) . . ?
C025 Fe01 C00O 69.31(18) . . ?
C025 Fe01 C00X 153.3(2) . . ?
C025 Fe01 C018 116.6(2) . . ?
C025 Fe01 C01E 68.5(2) . . ?
C025 Fe01 C01L 161.87(18) . . ?
C025 Fe01 C01O 41.1(2) . . ?
C025 Fe01 C01X 103.3(2) . . ?
C00F N00A C00E 141.4(4) . . ?
C00F N00A C00U 107.6(3) . . ?
C00U N00A C00E 111.0(3) . . ?
C00I N00B C00N 105.4(4) . . ?
C00L N00C C00W 110.6(4) . . ?
C00L N00C H00C 123(5) . . ?
C00W N00C H00C 124(5) . . ?
C00F N00D C00P 101.5(3) . . ?
N00A C00E C016 103.2(3) . . ?
C00K C00E N00A 126.1(4) . . ?
C00K C00E C016 130.3(4) . . ?
N00A C00F C00H 106.9(4) . . ?
N00D C00F N00A 136.5(4) . . ?
N00D C00F C00H 116.6(4) . . ?
C00H C00G C00R 127.5(4) . . ?
C00U C00G C00H 104.4(4) . . ?
C00U C00G C00R 128.1(4) . . ?
C00F C00H C00G 108.2(4) . . ?
C00T C00H C00F 104.3(4) . . ?
C00T C00H C00G 147.5(4) . . ?
N00B C00I C00J 119.5(4) . . ?
N00B C00I C014 112.7(4) . . ?
C014 C00I C00J 127.6(4) . . ?
C00I C00J H00J 106.8 . . ?
C00I C00J C00X 109.7(3) . . ?
C00Q C00J C00I 113.7(4) . . ?
C00Q C00J H00J 106.8 . . ?
C00Q C00J C00X 112.7(3) . . ?
C00X C00J H00J 106.8 . . ?
C00E C00K C00M 119.8(4) . . ?
C00E C00K C00O 120.9(4) . . ?
C00O C00K C00M 118.9(4) . . ?
N00C C00L C010 106.8(4) . . ?
N00C C00L C017 125.1(4) . . ?
C010 C00L C017 127.9(4) . . ?
C00Y C00M C00K 123.3(4) . . ?
C00Y C00M C01A 117.3(4) . . ?
C01A C00M C00K 119.5(4) . . ?
N00B C00N C00V 109.5(4) . . ?
C017 C00N N00B 122.3(4) . . ?
C017 C00N C00V 128.1(4) . . ?
C00K C00O Fe01 130.5(3) . . ?
C01E C00O Fe01 68.5(3) . . ?
C01E C00O C00K 125.0(4) . . ?
C01I C00O Fe01 67.0(2) . . ?
C01I C00O C00K 129.5(4) . . ?
C01I C00O C01E 105.5(4) . . ?
N00D C00P C00T 111.5(4) . . ?
C00S C00P N00D 122.8(4) . . ?
C00S C00P C00T 125.6(4) . . ?
C01W C00Q C00J 119.5(4) . . ?
C01W C00Q C026 117.7(4) . . ?
C026 C00Q C00J 122.7(4) . . ?
C013 C00R C00G 124.2(4) . . ?
C013 C00R C01B 113.8(4) . . ?
C01B C00R C00G 122.0(4) . . ?
C00P C00S C00W 125.4(4) . . ?
C00P C00S C01T 116.9(4) . . ?
C00W C00S C01T 117.6(4) . . ?
C00H C00T C00P 105.9(4) . . ?
C00H C00T H00T 127.1 . . ?
C00P C00T H00T 127.1 . . ?
N00A C00U C01G 105.2(4) . . ?
C00G C00U N00A 112.6(4) . . ?
C00G C00U C01G 142.1(4) . . ?
C00N C00V H00V 126.9 . . ?
C014 C00V C00N 106.2(4) . . ?
C014 C00V H00V 126.9 . . ?
N00C C00W C00S 121.4(4) . . ?
N00C C00W C00Z 107.0(4) . . ?
C00Z C00W C00S 131.3(4) . . ?
C00J C00X Fe01 126.1(3) . . ?
C018 C00X Fe01 69.1(3) . . ?
C018 C00X C00J 126.8(4) . . ?
C01L C00X Fe01 69.0(3) . . ?
C01L C00X C00J 125.8(4) . . ?
C01L C00X C018 107.4(4) . . ?
C00M C00Y H00Y 119.3 . . ?
C011 C00Y C00M 121.4(4) . . ?
C011 C00Y H00Y 119.3 . . ?
C00W C00Z C01K 128.1(4) . . ?
C010 C00Z C00W 106.5(4) . . ?
C010 C00Z C01K 125.3(4) . . ?
C00L C010 H010 125.5 . . ?
C00Z C010 C00L 109.1(4) . . ?
C00Z C010 H010 125.5 . . ?
C00Y C011 H011 120.1 . . ?
C00Y C011 C01V 119.8(4) . . ?
C01V C011 H011 120.1 . . ?
C01C C012 H012 119.6 . . ?
C01H C012 H012 119.6 . . ?
C01H C012 C01C 120.7(4) . . ?
F2 C013 C00R 116.7(4) . . ?
C01H C013 F2 117.9(4) . . ?
C01H C013 C00R 125.4(4) . . ?
C00I C014 H014 126.9 . . ?
C00V C014 C00I 106.2(4) . . ?
C00V C014 H014 126.9 . . ?
F7 C015 C019 117.7(4) . . ?
F7 C015 C020 119.1(4) . . ?
C020 C015 C019 123.2(4) . . ?
C00E C016 H016 124.5 . . ?
C01G C016 C00E 111.0(4) . . ?
C01G C016 H016 124.5 . . ?
C00L C017 C019 116.2(4) . . ?
C00N C017 C00L 125.2(4) . . ?
C00N C017 C019 118.6(4) . . ?
Fe01 C018 H018 125.6 . . ?
C00X C018 Fe01 70.4(3) . . ?
C00X C018 H018 125.8 . . ?
C01X C018 Fe01 69.8(3) . . ?
C01X C018 C00X 108.4(4) . . ?
C01X C018 H018 125.8 . . ?
C015 C019 C017 121.4(4) . . ?
C01F C019 C015 115.8(4) . . ?
C01F C019 C017 122.9(4) . . ?
C00M C01A H01A 119.5 . . ?
C01M C01A C00M 121.0(4) . . ?
C01M C01A H01A 119.5 . . ?
F1 C01B C00R 118.7(4) . . ?
F1 C01B C01C 117.9(4) . . ?
C01C C01B C00R 123.4(4) . . ?
C012 C01C C01B 118.4(4) . . ?
C012 C01C H01C 120.8 . . ?
C01B C01C H01C 120.8 . . ?
C01S C01D C01K 124.0(4) . . ?
C01Y C01D C01K 122.6(4) . . ?
C01Y C01D C01S 113.3(4) . . ?
Fe01 C01E H01E 126.3 . . ?
C00O C01E Fe01 70.7(3) . . ?
C00O C01E H01E 125.1 . . ?
C01O C01E Fe01 69.4(3) . . ?
C01O C01E C00O 109.7(4) . . ?
C01O C01E H01E 125.1 . . ?
F8 C01F C019 116.7(4) . . ?
F8 C01F C01Q 120.1(4) . . ?
C01Q C01F C019 123.2(4) . . ?
C00U C01G H01G 125.4 . . ?
C016 C01G C00U 109.1(4) . . ?
C016 C01G H01G 125.4 . . ?
C012 C01H H01H 120.9 . . ?
C013 C01H C012 118.2(5) . . ?
C013 C01H H01H 120.9 . . ?
Fe01 C01I H01I 124.2 . . ?
C00O C01I Fe01 71.9(3) . . ?
C00O C01I H01I 125.3 . . ?
C025 C01I Fe01 70.2(3) . . ?
C025 C01I C00O 109.4(4) . . ?
C025 C01I H01I 125.3 . . ?
Fe01 C01J H01J 125.2 . . ?
C01L C01J Fe01 69.8(3) . . ?
C01L C01J H01J 126.3 . . ?
C01X C01J Fe01 70.3(3) . . ?
C01X C01J H01J 126.3 . . ?
C01X C01J C01L 107.4(4) . . ?
C00Z C01K H01B 109.0 . . ?
C00Z C01K H01D 109.0 . . ?
C01D C01K C00Z 113.0(4) . . ?
C01D C01K H01B 109.0 . . ?
C01D C01K H01D 109.0 . . ?
H01B C01K H01D 107.8 . . ?
Fe01 C01L H01L 125.8 . . ?
C00X C01L Fe01 70.9(3) . . ?
C00X C01L C01J 108.5(4) . . ?
C00X C01L H01L 125.7 . . ?
C01J C01L Fe01 69.1(3) . . ?
C01J C01L H01L 125.7 . . ?
C01A C01M H01M 119.6 . . ?
C01V C01M C01A 120.7(4) . . ?
C01V C01M H01M 119.6 . . ?
C01P C01N H01N 120.0 . . ?
C01P C01N C01Z 120.0(5) . . ?
C01Z C01N H01N 120.0 . . ?
Fe01 C01O H01O 126.0 . . ?
C01E C01O Fe01 70.4(3) . . ?
C01E C01O H01O 125.8 . . ?
C01E C01O C025 108.3(4) . . ?
C025 C01O Fe01 69.4(3) . . ?
C025 C01O H01O 125.8 . . ?
C01N C01P H01P 120.7 . . ?
C01Y C01P C01N 118.6(5) . . ?
C01Y C01P H01P 120.7 . . ?
C01F C01Q H01Q 120.4 . . ?
C01F C01Q C021 119.1(5) . . ?
C021 C01Q H01Q 120.4 . . ?
C01T C01R F3 117.7(4) . . ?
C01T C01R C027 124.2(5) . . ?
C027 C01R F3 118.1(4) . . ?
F5 C01S C01D 116.5(4) . . ?
F5 C01S C01Z 118.9(4) . . ?
C01Z C01S C01D 124.6(5) . . ?
C01R C01T C00S 122.0(4) . . ?
C01U C01T C00S 122.7(4) . . ?
C01U C01T C01R 115.2(4) . . ?
F4 C01U C01T 117.8(4) . . ?
F4 C01U C023 118.4(5) . . ?
C01T C01U C023 123.8(5) . . ?
C011 C01V H01V 120.2 . . ?
C01M C01V C011 119.7(4) . . ?
C01M C01V H01V 120.2 . . ?
C00Q C01W H01W 119.4 . . ?
C024 C01W C00Q 121.3(5) . . ?
C024 C01W H01W 119.4 . . ?
Fe01 C01X H01X 126.7 . . ?
C018 C01X Fe01 69.9(3) . . ?
C018 C01X C01J 108.3(4) . . ?
C018 C01X H01X 125.9 . . ?
C01J C01X Fe01 69.0(3) . . ?
C01J C01X H01X 125.9 . . ?
F6 C01Y C01D 117.2(4) . . ?
F6 C01Y C01P 118.0(4) . . ?
C01P C01Y C01D 124.9(5) . . ?
C01N C01Z H01Z 120.7 . . ?
C01S C01Z C01N 118.7(5) . . ?
C01S C01Z H01Z 120.7 . . ?
C015 C020 H020 121.0 . . ?
C015 C020 C021 118.1(5) . . ?
C021 C020 H020 121.0 . . ?
C01Q C021 C020 120.7(5) . . ?
C01Q C021 H021 119.7 . . ?
C020 C021 H021 119.7 . . ?
C024 C022 H022 120.7 . . ?
C024 C022 C029 118.6(5) . . ?
C029 C022 H022 120.7 . . ?
C01U C023 H023 121.2 . . ?
C028 C023 C01U 117.7(5) . . ?
C028 C023 H023 121.2 . . ?
C01W C024 H024 119.7 . . ?
C022 C024 C01W 120.7(5) . . ?
C022 C024 H024 119.7 . . ?
Fe01 C025 H025 127.0 . . ?
C01I C025 Fe01 68.5(3) . . ?
C01I C025 C01O 107.0(4) . . ?
C01I C025 H025 126.5 . . ?
C01O C025 Fe01 69.5(3) . . ?
C01O C025 H025 126.5 . . ?
C00Q C026 H026 119.6 . . ?
C029 C026 C00Q 120.8(5) . . ?
C029 C026 H026 119.6 . . ?
C01R C027 H027 121.2 . . ?
C01R C027 C028 117.6(5) . . ?
C028 C027 H027 121.2 . . ?
C023 C028 C027 121.4(5) . . ?
C023 C028 H028 119.3 . . ?
C027 C028 H028 119.3 . . ?
C022 C029 C026 120.9(5) . . ?
C022 C029 H029 119.6 . . ?
C026 C029 H029 119.6 . . ?
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
Fe01 C00O 2.082(4) . ?
Fe01 C00X 2.070(5) . ?
Fe01 C018 2.053(5) . ?
Fe01 C01E 2.053(5) . ?
Fe01 C01I 2.017(5) . ?
Fe01 C01J 2.035(5) . ?
Fe01 C01L 2.045(5) . ?
Fe01 C01O 2.040(5) . ?
Fe01 C01X 2.052(5) . ?
Fe01 C025 2.039(5) . ?
F2 C013 1.381(5) . ?
F1 C01B 1.351(5) . ?
F8 C01F 1.356(5) . ?
F4 C01U 1.344(5) . ?
F7 C015 1.354(5) . ?
F3 C01R 1.380(5) . ?
F6 C01Y 1.361(6) . ?
F5 C01S 1.352(5) . ?
N00A C00E 1.423(5) . ?
N00A C00F 1.389(5) . ?
N00A C00U 1.412(5) . ?
N00B C00I 1.312(5) . ?
N00B C00N 1.398(5) . ?
N00C C00L 1.358(6) . ?
N00C C00W 1.377(6) . ?
N00C H00C 0.80(6) . ?
N00D C00F 1.311(5) . ?
N00D C00P 1.432(5) . ?
C00E C00K 1.369(6) . ?
C00E C016 1.446(6) . ?
C00F C00H 1.458(6) . ?
C00G C00H 1.459(6) . ?
C00G C00R 1.462(6) . ?
C00G C00U 1.378(6) . ?
C00H C00T 1.365(6) . ?
C00I C00J 1.514(6) . ?
C00I C014 1.444(6) . ?
C00J H00J 1.0000 . ?
C00J C00Q 1.507(6) . ?
C00J C00X 1.530(6) . ?
C00K C00M 1.492(6) . ?
C00K C00O 1.470(6) . ?
C00L C010 1.404(6) . ?
C00L C017 1.429(6) . ?
C00M C00Y 1.396(6) . ?
C00M C01A 1.404(6) . ?
C00N C00V 1.451(6) . ?
C00N C017 1.383(6) . ?
C00O C01E 1.442(6) . ?
C00O C01I 1.440(6) . ?
C00P C00S 1.350(6) . ?
C00P C00T 1.458(6) . ?
C00Q C01W 1.386(6) . ?
C00Q C026 1.388(7) . ?
C00R C013 1.386(6) . ?
C00R C01B 1.394(6) . ?
C00S C00W 1.440(6) . ?
C00S C01T 1.506(6) . ?
C00T H00T 0.9500 . ?
C00U C01G 1.434(6) . ?
C00V H00V 0.9500 . ?
C00V C014 1.350(6) . ?
C00W C00Z 1.419(6) . ?
C00X C018 1.430(6) . ?
C00X C01L 1.412(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.387(6) . ?
C00Z C010 1.386(6) . ?
C00Z C01K 1.518(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01V 1.389(6) . ?
C012 H012 0.9500 . ?
C012 C01C 1.383(7) . ?
C012 C01H 1.369(6) . ?
C013 C01H 1.360(6) . ?
C014 H014 0.9500 . ?
C015 C019 1.394(6) . ?
C015 C020 1.375(7) . ?
C016 H016 0.9500 . ?
C016 C01G 1.348(6) . ?
C017 C019 1.491(6) . ?
C018 H018 0.9500 . ?
C018 C01X 1.411(7) . ?
C019 C01F 1.384(6) . ?
C01A H01A 0.9500 . ?
C01A C01M 1.382(7) . ?
C01B C01C 1.384(6) . ?
C01C H01C 0.9500 . ?
C01D C01K 1.488(7) . ?
C01D C01S 1.407(7) . ?
C01D C01Y 1.389(7) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.407(7) . ?
C01F C01Q 1.364(7) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C025 1.432(6) . ?
C01J H01J 0.9500 . ?
C01J C01L 1.431(6) . ?
C01J C01X 1.421(7) . ?
C01K H01B 0.9900 . ?
C01K H01D 0.9900 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01V 1.369(7) . ?
C01N H01N 0.9500 . ?
C01N C01P 1.380(7) . ?
C01N C01Z 1.392(7) . ?
C01O H01O 0.9500 . ?
C01O C025 1.432(7) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.368(7) . ?
C01Q H01Q 0.9500 . ?
C01Q C021 1.376(7) . ?
C01R C01T 1.378(6) . ?
C01R C027 1.379(7) . ?
C01S C01Z 1.357(7) . ?
C01T C01U 1.373(6) . ?
C01U C023 1.398(7) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C024 1.382(7) . ?
C01X H01X 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C021 1.390(7) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C024 1.377(7) . ?
C022 C029 1.380(8) . ?
C023 H023 0.9500 . ?
C023 C028 1.367(8) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C029 1.385(7) . ?
C027 H027 0.9500 . ?
C027 C028 1.387(8) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.887 0.000 0.000 519.5 57.1 ?
2 0.000 0.500 0.500 10.7 0.0 ?
