#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129345.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_7129345
loop_
_publ_author_name
'Yang, Yang'
'Li, Hanning'
'Jing, Xu'
'Wu, Yuchen'
'Shi, Youpeng'
'Duan, Chunying'
_publ_section_title
;
 Dye-loaded metal-organic helical capsules applied to the combination of
 photocatalytic H2S splitting and nitroaromatic hydrogenation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06166F
_journal_year                    2021
_chemical_formula_moiety         'C79 H64 Fe2 N23 O6, O, 4(B F4)'
_chemical_formula_sum            'C79 H64 B4 F16 Fe2 N23 O7'
_chemical_formula_weight         1906.44
_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   geom
_audit_creation_date             2021-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-24 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.066(5)
_cell_angle_beta                 100.757(4)
_cell_angle_gamma                94.934(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7733(13)
_cell_length_b                   19.091(2)
_cell_length_c                   22.774(3)
_cell_measurement_reflns_used    8492
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.22
_cell_volume                     5241.8(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106089
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.144
_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_min         2.218
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_T_max  0.0096
_exptl_absorpt_correction_T_min  0.0014
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.1458.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       block
_exptl_crystal_F_000             3182
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18645
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3021
_refine_ls_wR_factor_ref         0.3456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9679
_reflns_number_total             18645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06166f2.cif
_cod_data_source_block           1021d
_cod_depositor_comments
;

2024-09-02
Formula changed to actual composition, that in the orginal file makes no sense
                 miguel
;
_cod_original_formula_weight         3277.88
_cod_original_cell_volume        5241.7(10)
_cod_original_formula_sum        'C33 H33 B0.50 F0.50 Fe33 N33 O33'
_cod_database_code               7129345
_shelx_shelxl_version_number     2018/3
_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, All N(H) groups
2. Uiso/Uaniso restraints and constraints
F27 \\sim F24 \\sim B7 \\sim F25 \\sim F26: within 2.8A with sigma of 0.04 and
sigma for terminal atoms of 0.08
3.a Secondary CH2 refined with riding coordinates:
 C028(H02A,H02B), C02F(H02D,H02F), C02P(H02L,H02O), C037(H03A,H03B), C03G(H03G,
 H03H), C03H(H03I,H03J)
3.b Aromatic/amide H refined with riding coordinates:
 N19(H19), N00G(H00G), C42(H42), C41(H41), C43(H43), C019(H019), C01C(H01C),
 N20(H20), C01J(H01J), N21(H21), C01P(H01P), C01S(H01S), C01U(H01U), C01W(H01W),
  C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C02A(H02C), C02E(H02E), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N), C02Q(H02Q),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X),
 C02Y(H02Y), C030(H030), C031(H031), C034(H034), C036(H036), C038(H038),
 C03A(H03C), C03B(H03D), C03C(H03E), C03F(H03F), C03I(H03K), C03J(H03L),
 C03M(H03M), C03Q(H03Q)
;
_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 0.19291(7) 0.82040(5) 0.45392(5) 0.0619(3) Uani 1 1 d . . . . .
Fe02 Fe 0.67842(8) 0.69120(6) 0.94999(5) 0.0764(4) Uani 1 1 d . . . . .
O003 O 0.6312(4) 0.5766(2) 0.4365(2) 0.0691(12) Uani 1 1 d . . . . .
F1 F 0.8410(4) 0.9919(3) 0.6851(3) 0.1092(17) Uani 1 1 d . . . . .
O005 O 0.5823(4) 0.5689(3) 0.5464(2) 0.0739(13) Uani 1 1 d . . . . .
O006 O 0.2159(4) 0.5059(3) 0.6816(3) 0.0831(14) Uani 1 1 d . . . . .
O007 O 0.8147(4) 0.7856(3) 0.6721(2) 0.0789(14) Uani 1 1 d . . . . .
F13 F 0.6030(5) 0.8049(3) 0.4504(3) 0.123(2) Uani 1 1 d . . . . .
N19 N 0.5368(4) 0.5564(3) 0.6328(2) 0.0618(14) Uani 1 1 d . . . . .
H19 H 0.492067 0.517180 0.611000 0.074 Uiso 1 1 calc R . . . .
F12 F 0.6485(4) 0.7024(2) 0.3951(3) 0.1129(17) Uani 1 1 d . . . . .
N22 N 0.2763(4) 0.7392(3) 0.4583(3) 0.0590(13) Uani 1 1 d . . . . .
N18 N 0.5431(4) 0.5772(3) 0.6941(3) 0.0626(14) Uani 1 1 d . . . . .
N23 N 0.2566(5) 0.5449(3) 0.6034(3) 0.0728(16) Uani 1 1 d . . . . .
N00E N 0.2638(4) 0.5981(3) 0.5721(3) 0.0645(14) Uani 1 1 d . . . . .
N00F N 0.3078(5) 0.8955(3) 0.5104(2) 0.0630(14) Uani 1 1 d . . . . .
N00G N 0.6980(5) 0.8556(3) 0.6393(3) 0.0741(16) Uani 1 1 d . . . . .
H00G H 0.746806 0.894459 0.654717 0.089 Uiso 1 1 calc R . . . .
N00H N 0.0720(4) 0.7503(3) 0.3980(3) 0.0690(15) Uani 1 1 d . . . . .
N00I N 0.5996(4) 0.8634(3) 0.6093(3) 0.0716(16) Uani 1 1 d . . . . .
N00J N 0.2678(4) 0.8252(3) 0.3871(3) 0.0623(14) Uani 1 1 d . . . . .
F5 F 0.7806(4) 0.5952(4) 1.1807(3) 0.1213(19) Uani 1 1 d . . . . .
F3 F 0.9547(5) 1.0951(3) 0.7316(3) 0.1246(19) Uani 1 1 d . . . . .
N00M N 0.1211(5) 0.9064(3) 0.4481(3) 0.0720(16) Uani 1 1 d . . . . .
N00N N 0.1143(5) 0.8025(3) 0.5163(3) 0.0718(16) Uani 1 1 d . . . . .
N00O N 0.5688(4) 0.6223(3) 0.8855(3) 0.0671(15) Uani 1 1 d . . . . .
N00Q N 0.1948(6) 0.8880(4) 0.7093(3) 0.0850(19) Uani 1 1 d . . . . .
C00R C 0.3249(5) 0.6336(3) 0.4905(3) 0.0625(17) Uani 1 1 d . . . . .
N00S N 0.7761(5) 0.6187(4) 0.9419(3) 0.0795(18) Uani 1 1 d . . . . .
C40 C 0.4837(5) 0.5553(4) 0.7814(3) 0.0635(17) Uani 1 1 d . . . . .
C00U C 0.3399(5) 0.7774(4) 0.3782(3) 0.0672(18) Uani 1 1 d . . . . .
C42 C 0.2696(5) 0.6943(3) 0.4938(3) 0.0590(16) Uani 1 1 d . . . . .
H42 H 0.224921 0.703534 0.523035 0.071 Uiso 1 1 calc R . . . .
C41 C 0.4020(5) 0.8859(4) 0.5410(3) 0.0636(17) Uani 1 1 d . . . . .
H41 H 0.415218 0.837290 0.539371 0.076 Uiso 1 1 calc R . . . .
N00X N 0.2861(5) 0.7687(4) 0.8482(3) 0.0802(18) Uani 1 1 d . . . . .
N00Y N 0.6925(6) 0.8930(4) 0.8107(3) 0.0844(19) Uani 1 1 d . . . . .
N00Z N 0.7532(4) 0.7230(4) 0.8914(3) 0.0753(18) Uani 1 1 d . . . . .
N010 N 0.1835(5) 0.7661(4) 0.8171(3) 0.0850(19) Uani 1 1 d . . . . .
O011 O 0.3191(6) 0.9757(3) 0.8637(3) 0.112(2) Uani 1 1 d . . . . .
N012 N 0.5887(5) 0.7703(3) 0.9572(3) 0.0746(17) Uani 1 1 d . . . . .
C43 C 0.3109(5) 0.5842(4) 0.5279(3) 0.0644(17) Uani 1 1 d . . . . .
H43 H 0.338525 0.539031 0.518678 0.077 Uiso 1 1 calc R . . . .
F14 F 0.7193(5) 0.7426(4) 0.4959(3) 0.147(2) Uani 1 1 d . . . . .
F2 F 0.8824(5) 1.0363(4) 0.7874(3) 0.146(3) Uani 1 1 d . . . . .
O016 O 0.0472(5) 0.7162(5) 0.7370(3) 0.121(3) Uani 1 1 d . . . . .
N017 N 0.5987(5) 0.6519(4) 1.0047(3) 0.0790(18) Uani 1 1 d . . . . .
C018 C 0.3417(5) 0.7251(3) 0.4163(3) 0.0626(17) Uani 1 1 d . . . . .
C019 C 0.1397(6) 0.8346(4) 0.5771(4) 0.0697(19) Uani 1 1 d . . . . .
H019 H 0.200311 0.871302 0.593640 0.084 Uiso 1 1 calc R . . . .
C01A C 0.7250(6) 0.7903(4) 0.6466(4) 0.074(2) Uani 1 1 d . . . . .
C01B C 0.7756(5) 0.7649(5) 1.0194(3) 0.074(2) Uani 1 1 d . . . . .
C01C C 0.4805(5) 0.5386(4) 0.7155(3) 0.0597(16) Uani 1 1 d . . . . .
H01C H 0.431673 0.498677 0.687964 0.072 Uiso 1 1 calc R . . . .
N20 N 0.2118(6) 0.9201(4) 0.7711(3) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.156135 0.921318 0.788810 0.106 Uiso 1 1 calc R . . . .
C01E C 0.2151(6) 0.5558(4) 0.6543(3) 0.0717(19) Uani 1 1 d . . . . .
C01F C 0.1865(6) 0.9722(4) 0.4775(4) 0.0714(19) Uani 1 1 d . . . . .
C01G C 0.5943(6) 0.5917(4) 0.6028(3) 0.0652(17) Uani 1 1 d . . . . .
F6 F 0.7984(5) 0.5190(5) 1.0912(3) 0.161(3) Uani 1 1 d . . . . .
C01I C 0.8257(5) 0.6788(5) 0.8710(4) 0.078(2) Uani 1 1 d . . . . .
C01J C 0.5630(5) 0.6057(4) 0.8245(3) 0.0631(17) Uani 1 1 d . . . . .
H01J H 0.616554 0.629966 0.809756 0.076 Uiso 1 1 calc R . . . .
F11 F 0.7701(6) 0.8054(3) 0.4307(4) 0.170(3) Uani 1 1 d . . . . .
N21 N 0.6815(6) 0.9551(5) 0.7899(4) 0.104(2) Uani 1 1 d . . . . .
H21 H 0.736065 0.974365 0.777734 0.125 Uiso 1 1 calc R . . . .
C01M C 0.8387(6) 0.6195(5) 0.8994(4) 0.078(2) Uani 1 1 d . . . . .
C01N C 0.4923(5) 0.5871(4) 0.9063(3) 0.0677(18) Uani 1 1 d . . . . .
F4 F 1.0059(6) 0.9906(4) 0.7395(4) 0.170(3) Uani 1 1 d . . . . .
C01P C 0.3899(6) 0.6220(4) 0.4471(4) 0.081(2) Uani 1 1 d . . . . .
H01P H 0.426947 0.580562 0.442129 0.097 Uiso 1 1 calc R . . . .
C01Q C 0.4805(6) 0.9406(4) 0.5742(4) 0.073(2) Uani 1 1 d . . . . .
O01R O 0.5887(7) 1.0401(5) 0.7665(5) 0.148(3) Uani 1 1 d . . . . .
C01S C 0.5830(7) 0.9284(4) 0.6067(4) 0.083(2) Uani 1 1 d . . . . .
H01S H 0.638247 0.968371 0.626167 0.100 Uiso 1 1 calc R . . . .
C01T C 0.2901(6) 0.9656(4) 0.5122(4) 0.073(2) Uani 1 1 d . . . . .
C01U C 0.3994(6) 0.7748(4) 0.3327(4) 0.0733(19) Uani 1 1 d . . . . .
H01U H 0.450130 0.741397 0.327561 0.088 Uiso 1 1 calc R . . . .
C01V C 0.6330(6) 0.8334(5) 1.0025(4) 0.083(2) Uani 1 1 d . . . . .
C01W C 0.4925(6) 0.7693(4) 0.9242(3) 0.072(2) Uani 1 1 d . . . . .
H01W H 0.463272 0.726764 0.891534 0.087 Uiso 1 1 calc R . . . .
C01X C 0.7751(6) 0.8639(4) 0.8045(4) 0.077(2) Uani 1 1 d . . . . .
H01X H 0.826470 0.884177 0.785860 0.092 Uiso 1 1 calc R . . . .
C01Y C 0.4050(6) 0.5197(4) 0.8039(3) 0.0700(18) Uani 1 1 d . . . . .
H01Y H 0.348801 0.484868 0.776131 0.084 Uiso 1 1 calc R . . . .
C01Z C 0.4009(6) 0.6695(4) 0.4116(3) 0.0731(19) Uani 1 1 d . . . . .
H01Z H 0.449121 0.663418 0.384188 0.088 Uiso 1 1 calc R . . . .
C020 C 0.4366(7) 0.5789(5) 1.0062(4) 0.081(2) Uani 1 1 d . . . . .
H020 H 0.374118 0.545496 0.983993 0.097 Uiso 1 1 calc R . . . .
C021 C 0.3086(6) 0.8690(4) 0.3041(4) 0.0733(19) Uani 1 1 d . . . . .
H021 H 0.295183 0.901046 0.278358 0.088 Uiso 1 1 calc R . . . .
C022 C 0.2543(6) 0.8696(4) 0.3504(3) 0.0666(18) Uani 1 1 d . . . . .
H022 H 0.204474 0.903427 0.356616 0.080 Uiso 1 1 calc R . . . .
C023 C 0.3225(6) 0.8203(5) 0.8954(4) 0.082(2) Uani 1 1 d . . . . .
H023 H 0.278670 0.856917 0.906760 0.098 Uiso 1 1 calc R . . . .
C024 C 0.8513(7) 0.5132(6) 0.9611(4) 0.099(3) Uani 1 1 d . . . . .
H024 H 0.855061 0.477773 0.984082 0.118 Uiso 1 1 calc R . . . .
C025 C 0.0265(6) 0.7512(4) 0.4922(4) 0.078(2) Uani 1 1 d . . . . .
C026 C 0.0768(7) 0.8142(5) 0.6174(4) 0.088(2) Uani 1 1 d . . . . .
C027 C 0.7929(6) 0.7995(5) 0.8255(4) 0.087(3) Uani 1 1 d . . . . .
C028 C 0.6399(6) 0.7249(4) 0.6198(4) 0.081(2) Uani 1 1 d . . . . .
H02A H 0.573010 0.736351 0.633929 0.098 Uiso 1 1 calc R . . . .
H02B H 0.624036 0.714251 0.574066 0.098 Uiso 1 1 calc R . . . .
C029 C 0.4288(6) 0.8264(4) 0.9332(4) 0.077(2) Uani 1 1 d . . . . .
C02A C 0.8835(6) 0.6934(6) 0.8269(4) 0.092(3) Uani 1 1 d . . . . .
H02C H 0.933711 0.662848 0.813036 0.110 Uiso 1 1 calc R . . . .
C02B C 0.0028(6) 0.7226(4) 0.4260(4) 0.077(2) Uani 1 1 d . . . . .
C02C C 0.5055(6) 0.6067(4) 0.9743(3) 0.075(2) Uani 1 1 d . . . . .
C02D C 0.7396(7) 0.8286(6) 1.0355(4) 0.101(3) Uani 1 1 d . . . . .
C02E C 0.0554(7) 0.7272(5) 0.3362(4) 0.086(2) Uani 1 1 d . . . . .
H02E H 0.104969 0.746850 0.316052 0.103 Uiso 1 1 calc R . . . .
C02F C 0.6728(7) 0.6591(5) 0.6383(4) 0.084(2) Uani 1 1 d . . . . .
H02D H 0.676767 0.666538 0.683248 0.100 Uiso 1 1 calc R . . . .
H02F H 0.745299 0.652092 0.630381 0.100 Uiso 1 1 calc R . . . .
C02G C 0.7386(6) 0.7816(4) 0.8683(3) 0.0698(19) Uani 1 1 d . . . . .
H02G H 0.688138 0.811936 0.882178 0.084 Uiso 1 1 calc R . . . .
C02H C 0.3836(7) 0.8213(5) 0.2949(4) 0.085(2) Uani 1 1 d . . . . .
H02H H 0.423185 0.820659 0.263412 0.102 Uiso 1 1 calc R . . . .
C02I C 0.4595(8) 1.0120(4) 0.5761(5) 0.094(3) Uani 1 1 d . . . . .
H02I H 0.512134 1.052325 0.599059 0.113 Uiso 1 1 calc R . . . .
C02J C 0.4106(6) 0.5359(4) 0.8660(4) 0.074(2) Uani 1 1 d . . . . .
H02J H 0.358305 0.512015 0.881811 0.089 Uiso 1 1 calc R . . . .
C02K C 0.8649(6) 0.7533(5) 0.8047(4) 0.079(2) Uani 1 1 d . . . . .
H02K H 0.902011 0.763347 0.774560 0.095 Uiso 1 1 calc R . . . .
C02L C 0.3091(8) 0.9500(5) 0.8065(4) 0.088(2) Uani 1 1 d . . . . .
C02M C 0.9128(7) 0.5136(6) 0.9173(5) 0.105(3) Uani 1 1 d . . . . .
H02M H 0.959678 0.478163 0.909115 0.126 Uiso 1 1 calc R . . . .
C02N C 0.1041(8) 0.8512(5) 0.6835(5) 0.095(3) Uani 1 1 d . . . . .
H02N H 0.051877 0.847460 0.707724 0.114 Uiso 1 1 calc R . . . .
C02O C 0.1384(8) 0.7175(6) 0.7645(4) 0.105(3) Uani 1 1 d . . . . .
C02P C 0.1692(8) 0.6238(5) 0.6762(4) 0.092(2) Uani 1 1 d . . . . .
H02L H 0.189484 0.659473 0.653758 0.111 Uiso 1 1 calc R . . . .
H02O H 0.089750 0.612926 0.666420 0.111 Uiso 1 1 calc R . . . .
C02Q C 0.0242(7) 0.9069(5) 0.4157(4) 0.084(2) Uani 1 1 d . . . . .
H02Q H -0.020006 0.861501 0.395994 0.101 Uiso 1 1 calc R . . . .
C02R C 0.9045(6) 0.5670(5) 0.8855(4) 0.085(2) Uani 1 1 d . . . . .
H02R H 0.944114 0.567463 0.854162 0.102 Uiso 1 1 calc R . . . .
B1 B 0.9229(8) 1.0274(6) 0.7367(5) 0.080(3) Uani 1 1 d . . . . .
C02T C 0.4745(8) 0.8904(5) 0.9802(5) 0.100(3) Uani 1 1 d . . . . .
H02T H 0.436850 0.931326 0.988273 0.120 Uiso 1 1 calc R . . . .
C02U C -0.0170(8) 0.9712(6) 0.4089(4) 0.102(3) Uani 1 1 d . . . . .
H02U H -0.086680 0.970125 0.384715 0.122 Uiso 1 1 calc R . . . .
C02V C 0.1476(8) 1.0369(5) 0.4725(4) 0.093(3) Uani 1 1 d . . . . .
H02V H 0.190752 1.082450 0.492939 0.112 Uiso 1 1 calc R . . . .
C02W C 0.4585(8) 0.5994(6) 1.0686(4) 0.097(3) Uani 1 1 d . . . . .
H02W H 0.408565 0.584273 1.090690 0.117 Uiso 1 1 calc R . . . .
C02X C -0.0363(7) 0.7311(6) 0.5317(5) 0.104(3) Uani 1 1 d . . . . .
H02X H -0.097479 0.694881 0.514600 0.125 Uiso 1 1 calc R . . . .
C02Y C 0.3657(8) 1.0229(4) 0.5458(5) 0.096(3) Uani 1 1 d . . . . .
H02Y H 0.351101 1.071235 0.547560 0.116 Uiso 1 1 calc R . . . .
C02Z C 0.5923(8) 0.9871(6) 0.7873(5) 0.107(3) Uani 1 1 d . . . . .
C030 C 0.5768(8) 0.8910(5) 1.0141(5) 0.108(3) Uani 1 1 d . . . . .
H030 H 0.609021 0.933095 1.046619 0.130 Uiso 1 1 calc R . . . .
C031 C 0.7850(7) 0.5654(6) 0.9701(4) 0.092(3) Uani 1 1 d . . . . .
H031 H 0.741192 0.563593 0.999326 0.111 Uiso 1 1 calc R . . . .
B2 B 0.6865(11) 0.7665(6) 0.4419(7) 0.115(4) Uani 1 1 d . . . . .
C034 C 0.0475(10) 1.0343(6) 0.4383(5) 0.109(3) Uani 1 1 d . . . . .
H034 H 0.021955 1.078782 0.435049 0.131 Uiso 1 1 calc R . . . .
C036 C -0.0295(7) 0.6767(6) 0.3006(5) 0.104(3) Uani 1 1 d . . . . .
H036 H -0.038512 0.662058 0.256827 0.125 Uiso 1 1 calc R . . . .
C037 C 0.2059(8) 0.6549(6) 0.7407(4) 0.116(4) Uani 1 1 d . . . . .
H03A H 0.282899 0.675158 0.749663 0.139 Uiso 1 1 calc R . . . .
H03B H 0.198736 0.616723 0.762902 0.139 Uiso 1 1 calc R . . . .
C038 C -0.0106(7) 0.7631(6) 0.5949(5) 0.109(3) Uani 1 1 d . . . . .
H038 H -0.053044 0.749470 0.621468 0.130 Uiso 1 1 calc R . . . .
C03A C 0.8737(8) 0.7586(7) 1.0457(4) 0.123(4) Uani 1 1 d . . . . .
H03C H 0.900338 0.713841 1.032241 0.148 Uiso 1 1 calc R . . . .
C03B C 0.6186(7) 0.6707(6) 1.0664(4) 0.099(3) Uani 1 1 d . . . . .
H03D H 0.679998 0.705024 1.088691 0.118 Uiso 1 1 calc R . . . .
C03C C -0.0855(7) 0.6710(6) 0.3913(5) 0.102(3) Uani 1 1 d . . . . .
H03E H -0.135260 0.651998 0.411680 0.123 Uiso 1 1 calc R . . . .
C03F C 0.5523(8) 0.6416(6) 1.0995(4) 0.105(3) Uani 1 1 d . . . . .
H03F H 0.573047 0.651509 1.143301 0.126 Uiso 1 1 calc R . . . .
C03G C 0.4031(10) 0.9575(8) 0.7760(5) 0.146(5) Uani 1 1 d . . . . .
H03G H 0.392642 0.916220 0.738445 0.176 Uiso 1 1 calc R . . . .
H03H H 0.403016 1.002919 0.762357 0.176 Uiso 1 1 calc R . . . .
C03H C 0.5071(8) 0.9590(7) 0.8147(6) 0.118(4) Uani 1 1 d . . . . .
H03I H 0.517144 0.909230 0.818242 0.142 Uiso 1 1 calc R . . . .
H03J H 0.511435 0.990677 0.856773 0.142 Uiso 1 1 calc R . . . .
C03I C 0.8017(9) 0.8915(7) 1.0800(7) 0.164(6) Uani 1 1 d . . . . .
H03K H 0.775009 0.936938 1.089767 0.197 Uiso 1 1 calc R . . . .
C03J C -0.1000(8) 0.6480(6) 0.3285(6) 0.114(3) Uani 1 1 d . . . . .
H03L H -0.158876 0.612388 0.304746 0.136 Uiso 1 1 calc R . . . .
C03M C 0.9047(11) 0.8817(12) 1.1082(8) 0.218(10) Uani 1 1 d . . . . .
H03M H 0.950112 0.921165 1.138445 0.261 Uiso 1 1 calc R . . . .
C03Q C 0.9407(11) 0.8142(9) 1.0922(7) 0.178(7) Uani 1 1 d . . . . .
H03Q H 1.009070 0.806314 1.112393 0.214 Uiso 1 1 calc R . . . .
F23 F 0.9254(8) 0.5345(14) 1.1790(5) 0.52(2) Uani 1 1 d . . . . .
F10 F 0.8964(11) 0.6286(9) 1.1277(5) 0.345(11) Uani 1 1 d . . . . .
B6 B 0.8483(13) 0.5696(14) 1.1436(7) 0.189(11) Uani 1 1 d . . . . .
F24 F 0.6085(14) 0.3396(9) 0.8005(6) 0.278(6) Uani 1 1 d . U . . .
F27 F 0.7293(10) 0.3834(8) 0.7559(6) 0.270(6) Uani 1 1 d . U . . .
F25 F 0.6539(8) 0.4570(6) 0.8254(5) 0.202(4) Uani 1 1 d . U . . .
F26 F 0.5560(11) 0.3991(6) 0.7297(5) 0.232(5) Uani 1 1 d . U . . .
B7 B 0.646(2) 0.4036(15) 0.7779(12) 0.188(9) 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N22 Fe01 N00F 94.4(2) . . ?
N22 Fe01 N00H 89.2(2) . . ?
N22 Fe01 N00M 174.8(2) . . ?
N00H Fe01 N00F 176.3(2) . . ?
N00H Fe01 N00M 94.3(3) . . ?
N00J Fe01 N22 81.8(2) . . ?
N00J Fe01 N00F 88.0(2) . . ?
N00J Fe01 N00H 93.2(2) . . ?
N00J Fe01 N00M 94.2(2) . . ?
N00J Fe01 N00N 172.9(2) . . ?
N00M Fe01 N00F 82.1(2) . . ?
N00N Fe01 N22 93.2(2) . . ?
N00N Fe01 N00F 97.5(2) . . ?
N00N Fe01 N00H 81.6(3) . . ?
N00N Fe01 N00M 91.1(2) . . ?
N00O Fe02 N00Z 94.4(2) . . ?
N00O Fe02 N012 93.7(2) . . ?
N00O Fe02 N017 81.8(3) . . ?
N00O Fe02 C01B 173.5(3) . . ?
N00S Fe02 N00O 89.1(2) . . ?
N00S Fe02 N00Z 81.4(3) . . ?
N00S Fe02 N012 175.3(3) . . ?
N00S Fe02 N017 96.6(3) . . ?
N00S Fe02 C01B 96.4(3) . . ?
N00Z Fe02 N012 94.6(3) . . ?
N00Z Fe02 N017 175.7(3) . . ?
N00Z Fe02 C01B 90.0(3) . . ?
N012 Fe02 N017 87.6(3) . . ?
N012 Fe02 C01B 81.1(3) . . ?
C01B Fe02 N017 94.0(3) . . ?
N18 N19 H19 118.0 . . ?
C01G N19 H19 118.0 . . ?
C01G N19 N18 124.0(6) . . ?
C42 N22 Fe01 126.7(4) . . ?
C42 N22 C018 117.6(5) . . ?
C018 N22 Fe01 115.5(5) . . ?
C01C N18 N19 116.3(5) . . ?
C01E N23 N00E 121.2(6) . . ?
C43 N00E N23 115.7(6) . . ?
C41 N00F Fe01 127.9(4) . . ?
C41 N00F C01T 117.5(6) . . ?
C01T N00F Fe01 114.2(5) . . ?
N00I N00G H00G 118.5 . . ?
N00I N00G C01A 122.9(6) . . ?
C01A N00G H00G 118.5 . . ?
C02B N00H Fe01 115.0(5) . . ?
C02B N00H C02E 118.2(7) . . ?
C02E N00H Fe01 126.8(5) . . ?
C01S N00I N00G 117.1(6) . . ?
C00U N00J Fe01 115.3(5) . . ?
C022 N00J Fe01 126.6(5) . . ?
C022 N00J C00U 118.1(6) . . ?
C01F N00M Fe01 113.7(5) . . ?
C02Q N00M Fe01 126.9(5) . . ?
C02Q N00M C01F 119.1(6) . . ?
C019 N00N Fe01 126.8(5) . . ?
C019 N00N C025 120.0(7) . . ?
C025 N00N Fe01 113.2(5) . . ?
C01J N00O Fe02 127.1(5) . . ?
C01J N00O C01N 117.7(6) . . ?
C01N N00O Fe02 115.2(5) . . ?
C02N N00Q N20 117.1(8) . . ?
C42 C00R C43 121.5(6) . . ?
C01P C00R C42 116.5(7) . . ?
C01P C00R C43 121.9(6) . . ?
C01M N00S Fe02 116.4(6) . . ?
C031 N00S Fe02 127.6(6) . . ?
C031 N00S C01M 115.8(8) . . ?
C01J C40 C01C 122.3(6) . . ?
C01J C40 C01Y 117.4(6) . . ?
C01Y C40 C01C 120.3(6) . . ?
N00J C00U C018 114.6(6) . . ?
N00J C00U C01U 121.7(7) . . ?
C01U C00U C018 123.5(7) . . ?
N22 C42 C00R 123.5(6) . . ?
N22 C42 H42 118.3 . . ?
C00R C42 H42 118.3 . . ?
N00F C41 H41 117.9 . . ?
N00F C41 C01Q 124.2(7) . . ?
C01Q C41 H41 117.9 . . ?
C023 N00X N010 118.1(7) . . ?
C01X N00Y N21 117.0(7) . . ?
C01I N00Z Fe02 114.6(6) . . ?
C02G N00Z Fe02 127.2(5) . . ?
C02G N00Z C01I 118.2(7) . . ?
C02O N010 N00X 123.9(6) . . ?
C01V N012 Fe02 115.4(5) . . ?
C01W N012 Fe02 127.4(5) . . ?
C01W N012 C01V 117.3(7) . . ?
N00E C43 C00R 122.7(6) . . ?
N00E C43 H43 118.7 . . ?
C00R C43 H43 118.7 . . ?
C02C N017 Fe02 114.5(5) . . ?
C03B N017 Fe02 127.8(6) . . ?
C03B N017 C02C 117.1(7) . . ?
N22 C018 C00U 112.6(6) . . ?
C01Z C018 N22 122.9(7) . . ?
C01Z C018 C00U 124.5(7) . . ?
N00N C019 H019 119.7 . . ?
N00N C019 C026 120.6(7) . . ?
C026 C019 H019 119.7 . . ?
O007 C01A N00G 120.6(7) . . ?
O007 C01A C028 122.1(7) . . ?
N00G C01A C028 117.3(6) . . ?
C02D C01B Fe02 114.9(6) . . ?
C03A C01B Fe02 126.1(7) . . ?
C03A C01B C02D 118.7(8) . . ?
N18 C01C C40 120.4(6) . . ?
N18 C01C H01C 119.8 . . ?
C40 C01C H01C 119.8 . . ?
N00Q N20 H20 118.3 . . ?
C02L N20 N00Q 123.4(7) . . ?
C02L N20 H20 118.3 . . ?
O006 C01E N23 117.2(7) . . ?
O006 C01E C02P 122.3(7) . . ?
N23 C01E C02P 120.5(8) . . ?
N00M C01F C01T 114.6(6) . . ?
N00M C01F C02V 119.1(7) . . ?
C02V C01F C01T 126.3(7) . . ?
O005 C01G N19 119.3(6) . . ?
O005 C01G C02F 120.7(7) . . ?
N19 C01G C02F 120.0(6) . . ?
N00Z C01I C01M 114.4(7) . . ?
N00Z C01I C02A 121.1(9) . . ?
C02A C01I C01M 124.4(8) . . ?
N00O C01J C40 124.0(6) . . ?
N00O C01J H01J 118.0 . . ?
C40 C01J H01J 118.0 . . ?
N00Y N21 H21 118.3 . . ?
C02Z N21 N00Y 123.3(8) . . ?
C02Z N21 H21 118.3 . . ?
N00S C01M C01I 112.9(7) . . ?
N00S C01M C02R 122.0(9) . . ?
C02R C01M C01I 125.1(8) . . ?
N00O C01N C02C 114.7(6) . . ?
N00O C01N C02J 121.6(7) . . ?
C02J C01N C02C 123.7(7) . . ?
C00R C01P H01P 119.6 . . ?
C01Z C01P C00R 120.8(7) . . ?
C01Z C01P H01P 119.6 . . ?
C41 C01Q C01S 123.1(7) . . ?
C41 C01Q C02I 117.0(7) . . ?
C02I C01Q C01S 119.9(7) . . ?
N00I C01S C01Q 120.1(6) . . ?
N00I C01S H01S 119.9 . . ?
C01Q C01S H01S 119.9 . . ?
N00F C01T C01F 114.7(6) . . ?
C02Y C01T N00F 120.8(7) . . ?
C02Y C01T C01F 124.6(7) . . ?
C00U C01U H01U 120.5 . . ?
C02H C01U C00U 119.1(7) . . ?
C02H C01U H01U 120.5 . . ?
N012 C01V C02D 112.4(7) . . ?
C030 C01V N012 121.1(7) . . ?
C030 C01V C02D 126.4(8) . . ?
N012 C01W H01W 117.4 . . ?
N012 C01W C029 125.3(7) . . ?
C029 C01W H01W 117.4 . . ?
N00Y C01X H01X 119.8 . . ?
N00Y C01X C027 120.4(7) . . ?
C027 C01X H01X 119.8 . . ?
C40 C01Y H01Y 120.5 . . ?
C02J C01Y C40 119.0(7) . . ?
C02J C01Y H01Y 120.5 . . ?
C018 C01Z C01P 118.6(7) . . ?
C018 C01Z H01Z 120.7 . . ?
C01P C01Z H01Z 120.7 . . ?
C02C C020 H020 120.1 . . ?
C02W C020 H020 120.1 . . ?
C02W C020 C02C 119.7(8) . . ?
C022 C021 H021 120.2 . . ?
C022 C021 C02H 119.6(7) . . ?
C02H C021 H021 120.2 . . ?
N00J C022 C021 123.2(7) . . ?
N00J C022 H022 118.4 . . ?
C021 C022 H022 118.4 . . ?
N00X C023 H023 118.8 . . ?
N00X C023 C029 122.4(7) . . ?
C029 C023 H023 118.8 . . ?
C02M C024 H024 121.2 . . ?
C031 C024 H024 121.2 . . ?
C031 C024 C02M 117.7(10) . . ?
N00N C025 C02B 115.7(7) . . ?
N00N C025 C02X 119.7(8) . . ?
C02X C025 C02B 124.5(8) . . ?
C019 C026 C02N 119.9(9) . . ?
C038 C026 C019 120.8(9) . . ?
C038 C026 C02N 119.2(9) . . ?
C02G C027 C01X 120.4(8) . . ?
C02G C027 C02K 117.2(9) . . ?
C02K C027 C01X 122.4(8) . . ?
C01A C028 H02A 109.1 . . ?
C01A C028 H02B 109.1 . . ?
H02A C028 H02B 107.8 . . ?
C02F C028 C01A 112.5(6) . . ?
C02F C028 H02A 109.1 . . ?
C02F C028 H02B 109.1 . . ?
C01W C029 C023 121.8(7) . . ?
C01W C029 C02T 117.0(8) . . ?
C02T C029 C023 121.2(8) . . ?
C01I C02A H02C 120.9 . . ?
C02K C02A C01I 118.2(8) . . ?
C02K C02A H02C 120.9 . . ?
N00H C02B C025 114.3(7) . . ?
N00H C02B C03C 120.4(8) . . ?
C03C C02B C025 125.3(8) . . ?
N017 C02C C01N 113.1(7) . . ?
N017 C02C C020 121.7(7) . . ?
C020 C02C C01N 125.1(7) . . ?
C01B C02D C01V 116.2(7) . . ?
C01B C02D C03I 123.8(9) . . ?
C03I C02D C01V 119.9(10) . . ?
N00H C02E H02E 118.4 . . ?
N00H C02E C036 123.2(9) . . ?
C036 C02E H02E 118.4 . . ?
C01G C02F H02D 109.4 . . ?
C01G C02F H02F 109.4 . . ?
C028 C02F C01G 111.4(6) . . ?
C028 C02F H02D 109.4 . . ?
C028 C02F H02F 109.4 . . ?
H02D C02F H02F 108.0 . . ?
N00Z C02G C027 123.8(7) . . ?
N00Z C02G H02G 118.1 . . ?
C027 C02G H02G 118.1 . . ?
C01U C02H C021 118.4(7) . . ?
C01U C02H H02H 120.8 . . ?
C021 C02H H02H 120.8 . . ?
C01Q C02I H02I 120.1 . . ?
C02Y C02I C01Q 119.7(7) . . ?
C02Y C02I H02I 120.1 . . ?
C01N C02J H02J 119.8 . . ?
C01Y C02J C01N 120.3(7) . . ?
C01Y C02J H02J 119.8 . . ?
C027 C02K H02K 119.2 . . ?
C02A C02K C027 121.5(8) . . ?
C02A C02K H02K 119.2 . . ?
O011 C02L N20 119.6(8) . . ?
O011 C02L C03G 120.9(10) . . ?
N20 C02L C03G 119.2(8) . . ?
C024 C02M H02M 120.7 . . ?
C02R C02M C024 118.5(9) . . ?
C02R C02M H02M 120.7 . . ?
N00Q C02N C026 121.9(9) . . ?
N00Q C02N H02N 119.0 . . ?
C026 C02N H02N 119.0 . . ?
N010 C02O C037 116.7(8) . . ?
O016 C02O N010 123.2(8) . . ?
O016 C02O C037 119.9(9) . . ?
C01E C02P H02L 109.2 . . ?
C01E C02P H02O 109.2 . . ?
H02L C02P H02O 107.9 . . ?
C037 C02P C01E 112.0(8) . . ?
C037 C02P H02L 109.2 . . ?
C037 C02P H02O 109.2 . . ?
N00M C02Q H02Q 118.4 . . ?
N00M C02Q C02U 123.3(8) . . ?
C02U C02Q H02Q 118.4 . . ?
C01M C02R C02M 119.9(9) . . ?
C01M C02R H02R 120.0 . . ?
C02M C02R H02R 120.0 . . ?
F3 B1 F1 108.6(8) . . ?
F2 B1 F1 108.6(7) . . ?
F2 B1 F3 107.0(9) . . ?
F4 B1 F1 110.7(8) . . ?
F4 B1 F3 109.6(8) . . ?
F4 B1 F2 112.4(9) . . ?
C029 C02T H02T 121.5 . . ?
C030 C02T C029 117.0(8) . . ?
C030 C02T H02T 121.5 . . ?
C02Q C02U H02U 121.8 . . ?
C034 C02U C02Q 116.4(9) . . ?
C034 C02U H02U 121.8 . . ?
C01F C02V H02V 120.3 . . ?
C034 C02V C01F 119.5(9) . . ?
C034 C02V H02V 120.3 . . ?
C020 C02W H02W 120.3 . . ?
C03F C02W C020 119.4(9) . . ?
C03F C02W H02W 120.3 . . ?
C025 C02X H02X 119.4 . . ?
C038 C02X C025 121.2(9) . . ?
C038 C02X H02X 119.4 . . ?
C01T C02Y H02Y 119.6 . . ?
C02I C02Y C01T 120.7(8) . . ?
C02I C02Y H02Y 119.6 . . ?
N21 C02Z C03H 117.2(10) . . ?
O01R C02Z N21 118.7(10) . . ?
O01R C02Z C03H 123.9(10) . . ?
C01V C030 C02T 122.4(7) . . ?
C01V C030 H030 118.8 . . ?
C02T C030 H030 118.8 . . ?
N00S C031 C024 126.0(9) . . ?
N00S C031 H031 117.0 . . ?
C024 C031 H031 117.0 . . ?
F13 B2 F12 108.9(9) . . ?
F13 B2 F14 107.5(12) . . ?
F12 B2 F14 104.3(9) . . ?
F11 B2 F13 113.1(9) . . ?
F11 B2 F12 112.1(12) . . ?
F11 B2 F14 110.5(10) . . ?
C02U C034 C02V 122.6(9) . . ?
C02U C034 H034 118.7 . . ?
C02V C034 H034 118.7 . . ?
C02E C036 H036 120.4 . . ?
C03J C036 C02E 119.2(10) . . ?
C03J C036 H036 120.4 . . ?
C02O C037 H03A 109.6 . . ?
C02O C037 H03B 109.6 . . ?
C02P C037 C02O 110.5(8) . . ?
C02P C037 H03A 109.6 . . ?
C02P C037 H03B 109.6 . . ?
H03A C037 H03B 108.1 . . ?
C026 C038 C02X 117.6(9) . . ?
C026 C038 H038 121.2 . . ?
C02X C038 H038 121.2 . . ?
C01B C03A H03C 118.3 . . ?
C01B C03A C03Q 123.5(12) . . ?
C03Q C03A H03C 118.3 . . ?
N017 C03B H03D 118.9 . . ?
N017 C03B C03F 122.2(8) . . ?
C03F C03B H03D 118.9 . . ?
C02B C03C H03E 119.9 . . ?
C03J C03C C02B 120.1(10) . . ?
C03J C03C H03E 119.9 . . ?
C02W C03F C03B 119.4(8) . . ?
C02W C03F H03F 120.3 . . ?
C03B C03F H03F 120.3 . . ?
C02L C03G H03G 108.5 . . ?
C02L C03G H03H 108.5 . . ?
H03G C03G H03H 107.5 . . ?
C03H C03G C02L 114.9(10) . . ?
C03H C03G H03G 108.5 . . ?
C03H C03G H03H 108.5 . . ?
C02Z C03H H03I 109.8 . . ?
C02Z C03H H03J 109.8 . . ?
C03G C03H C02Z 109.6(10) . . ?
C03G C03H H03I 109.8 . . ?
C03G C03H H03J 109.8 . . ?
H03I C03H H03J 108.2 . . ?
C02D C03I H03K 122.3 . . ?
C03M C03I C02D 115.4(12) . . ?
C03M C03I H03K 122.3 . . ?
C036 C03J C03C 118.9(10) . . ?
C036 C03J H03L 120.6 . . ?
C03C C03J H03L 120.6 . . ?
C03I C03M H03M 119.8 . . ?
C03Q C03M C03I 120.3(12) . . ?
C03Q C03M H03M 119.8 . . ?
C03A C03Q H03Q 121.0 . . ?
C03M C03Q C03A 118.1(12) . . ?
C03M C03Q H03Q 121.0 . . ?
F5 B6 F23 106.8(14) . . ?
F5 B6 F10 108(2) . . ?
F6 B6 F5 113.4(10) . . ?
F6 B6 F23 107(2) . . ?
F6 B6 F10 108.5(14) . . ?
F10 B6 F23 113.3(14) . . ?
F27 B7 F24 103.0(19) . . ?
F27 B7 F26 111(2) . . ?
F25 B7 F24 102(2) . . ?
F25 B7 F27 122(2) . . ?
F25 B7 F26 114.5(18) . . ?
F26 B7 F24 99(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N22 1.967(5) . ?
Fe01 N00F 1.976(5) . ?
Fe01 N00H 1.969(6) . ?
Fe01 N00J 1.958(6) . ?
Fe01 N00M 1.968(6) . ?
Fe01 N00N 1.964(7) . ?
Fe02 N00O 1.956(6) . ?
Fe02 N00S 1.940(8) . ?
Fe02 N00Z 1.957(7) . ?
Fe02 N012 1.968(7) . ?
Fe02 N017 1.987(7) . ?
Fe02 C01B 1.975(7) . ?
F1 B1 1.402(10) . ?
O005 C01G 1.227(8) . ?
O006 C01E 1.257(9) . ?
O007 C01A 1.206(8) . ?
F13 B2 1.362(14) . ?
N19 H19 0.8800 . ?
N19 N18 1.340(7) . ?
N19 C01G 1.337(9) . ?
F12 B2 1.393(12) . ?
N22 C42 1.320(8) . ?
N22 C018 1.378(8) . ?
N18 C01C 1.280(8) . ?
N23 N00E 1.381(8) . ?
N23 C01E 1.343(9) . ?
N00E C43 1.254(8) . ?
N00F C41 1.324(8) . ?
N00F C01T 1.368(9) . ?
N00G H00G 0.8800 . ?
N00G N00I 1.352(8) . ?
N00G C01A 1.362(10) . ?
N00H C02B 1.328(10) . ?
N00H C02E 1.337(10) . ?
N00I C01S 1.291(9) . ?
N00J C00U 1.359(9) . ?
N00J C022 1.329(9) . ?
F5 B6 1.358(17) . ?
F3 B1 1.361(11) . ?
N00M C01F 1.387(9) . ?
N00M C02Q 1.320(9) . ?
N00N C019 1.334(9) . ?
N00N C025 1.355(9) . ?
N00O C01J 1.333(8) . ?
N00O C01N 1.359(9) . ?
N00Q N20 1.358(9) . ?
N00Q C02N 1.259(11) . ?
C00R C42 1.401(9) . ?
C00R C43 1.437(10) . ?
C00R C01P 1.396(10) . ?
N00S C01M 1.366(10) . ?
N00S C031 1.332(12) . ?
C40 C01C 1.448(9) . ?
C40 C01J 1.385(9) . ?
C40 C01Y 1.407(10) . ?
C00U C018 1.471(10) . ?
C00U C01U 1.390(10) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C41 C01Q 1.350(9) . ?
N00X N010 1.360(9) . ?
N00X C023 1.249(10) . ?
N00Y N21 1.389(10) . ?
N00Y C01X 1.249(10) . ?
N00Z C01I 1.374(10) . ?
N00Z C02G 1.360(10) . ?
N010 C02O 1.318(11) . ?
O011 C02L 1.254(10) . ?
N012 C01V 1.376(9) . ?
N012 C01W 1.311(9) . ?
C43 H43 0.9500 . ?
F14 B2 1.418(15) . ?
F2 B1 1.332(11) . ?
O016 C02O 1.210(10) . ?
N017 C02C 1.365(9) . ?
N017 C03B 1.333(10) . ?
C018 C01Z 1.352(9) . ?
C019 H019 0.9500 . ?
C019 C026 1.426(11) . ?
C01A C028 1.503(10) . ?
C01B C02D 1.330(12) . ?
C01B C03A 1.313(12) . ?
C01C H01C 0.9500 . ?
N20 H20 0.8800 . ?
N20 C02L 1.342(11) . ?
C01E C02P 1.484(12) . ?
C01F C01T 1.442(10) . ?
C01F C02V 1.392(11) . ?
C01G C02F 1.511(10) . ?
F6 B6 1.347(15) . ?
C01I C01M 1.441(12) . ?
C01I C02A 1.418(12) . ?
C01J H01J 0.9500 . ?
F11 B2 1.347(16) . ?
N21 H21 0.8800 . ?
N21 C02Z 1.337(12) . ?
C01M C02R 1.378(11) . ?
C01N C02C 1.476(10) . ?
C01N C02J 1.385(10) . ?
F4 B1 1.321(12) . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.368(11) . ?
C01Q C01S 1.445(11) . ?
C01Q C02I 1.404(11) . ?
O01R C02Z 1.219(12) . ?
C01S H01S 0.9500 . ?
C01T C02Y 1.360(11) . ?
C01U H01U 0.9500 . ?
C01U C02H 1.381(11) . ?
C01V C02D 1.449(12) . ?
C01V C030 1.364(12) . ?
C01W H01W 0.9500 . ?
C01W C029 1.413(11) . ?
C01X H01X 0.9500 . ?
C01X C027 1.444(12) . ?
C01Y H01Y 0.9500 . ?
C01Y C02J 1.358(10) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02C 1.389(11) . ?
C020 C02W 1.348(11) . ?
C021 H021 0.9500 . ?
C021 C022 1.363(10) . ?
C021 C02H 1.387(11) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C029 1.445(11) . ?
C024 H024 0.9500 . ?
C024 C02M 1.380(13) . ?
C024 C031 1.366(13) . ?
C025 C02B 1.436(11) . ?
C025 C02X 1.408(12) . ?
C026 C02N 1.461(13) . ?
C026 C038 1.349(13) . ?
C027 C02G 1.385(11) . ?
C027 C02K 1.396(11) . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?
C028 C02F 1.487(11) . ?
C029 C02T 1.411(11) . ?
C02A H02C 0.9500 . ?
C02A C02K 1.379(12) . ?
C02B C03C 1.402(12) . ?
C02D C03I 1.430(13) . ?
C02E H02E 0.9500 . ?
C02E C036 1.370(11) . ?
C02F H02D 0.9900 . ?
C02F H02F 0.9900 . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.327(12) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L C03G 1.508(13) . ?
C02M H02M 0.9500 . ?
C02M C02R 1.387(13) . ?
C02N H02N 0.9500 . ?
C02O C037 1.582(12) . ?
C02P H02L 0.9900 . ?
C02P H02O 0.9900 . ?
C02P C037 1.415(12) . ?
C02Q H02Q 0.9500 . ?
C02Q C02U 1.409(12) . ?
C02R H02R 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C030 1.386(13) . ?
C02U H02U 0.9500 . ?
C02U C034 1.345(14) . ?
C02V H02V 0.9500 . ?
C02V C034 1.358(13) . ?
C02W H02W 0.9500 . ?
C02W C03F 1.351(13) . ?
C02X H02X 0.9500 . ?
C02X C038 1.383(14) . ?
C02Y H02Y 0.9500 . ?
C02Z C03H 1.474(13) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C034 H034 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03J 1.345(14) . ?
C037 H03A 0.9900 . ?
C037 H03B 0.9900 . ?
C038 H038 0.9500 . ?
C03A H03C 0.9500 . ?
C03A C03Q 1.393(15) . ?
C03B H03D 0.9500 . ?
C03B C03F 1.397(13) . ?
C03C H03E 0.9500 . ?
C03C C03J 1.363(14) . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9900 . ?
C03G H03H 0.9900 . ?
C03G C03H 1.445(15) . ?
C03H H03I 0.9900 . ?
C03H H03J 0.9900 . ?
C03I H03K 0.9500 . ?
C03I C03M 1.402(18) . ?
C03J H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03M C03Q 1.39(2) . ?
C03Q H03Q 0.9500 . ?
F23 B6 1.47(3) . ?
F10 B6 1.39(3) . ?
F24 B7 1.51(3) . ?
F27 B7 1.31(2) . ?
F25 B7 1.27(2) . ?
F26 B7 1.41(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N22 C42 C00R 174.2(5) . . . . ?
Fe01 N22 C018 C00U 3.1(7) . . . . ?
Fe01 N22 C018 C01Z -177.3(6) . . . . ?
Fe01 N00F C41 C01Q 173.5(6) . . . . ?
Fe01 N00F C01T C01F 5.8(8) . . . . ?
Fe01 N00F C01T C02Y -175.6(7) . . . . ?
Fe01 N00H C02B C025 2.3(8) . . . . ?
Fe01 N00H C02B C03C -178.7(6) . . . . ?
Fe01 N00H C02E C036 178.2(7) . . . . ?
Fe01 N00J C00U C018 5.8(7) . . . . ?
Fe01 N00J C00U C01U -179.7(5) . . . . ?
Fe01 N00J C022 C021 -179.1(5) . . . . ?
Fe01 N00M C01F C01T -6.4(8) . . . . ?
Fe01 N00M C01F C02V 175.1(6) . . . . ?
Fe01 N00M C02Q C02U -173.1(7) . . . . ?
Fe01 N00N C019 C026 -177.9(5) . . . . ?
Fe01 N00N C025 C02B -3.6(8) . . . . ?
Fe01 N00N C025 C02X 178.3(6) . . . . ?
Fe02 N00O C01J C40 178.9(5) . . . . ?
Fe02 N00O C01N C02C -0.3(8) . . . . ?
Fe02 N00O C01N C02J -178.9(6) . . . . ?
Fe02 N00S C01M C01I 4.2(8) . . . . ?
Fe02 N00S C01M C02R -174.4(6) . . . . ?
Fe02 N00S C031 C024 176.7(7) . . . . ?
Fe02 N00Z C01I C01M -3.8(8) . . . . ?
Fe02 N00Z C01I C02A 177.9(5) . . . . ?
Fe02 N00Z C02G C027 -178.2(5) . . . . ?
Fe02 N012 C01V C02D 0.9(9) . . . . ?
Fe02 N012 C01V C030 -176.9(8) . . . . ?
Fe02 N012 C01W C029 176.6(6) . . . . ?
Fe02 N017 C02C C01N 9.2(8) . . . . ?
Fe02 N017 C02C C020 -175.3(6) . . . . ?
Fe02 N017 C03B C03F 176.3(7) . . . . ?
Fe02 C01B C02D C01V 3.2(11) . . . . ?
Fe02 C01B C02D C03I -173.3(10) . . . . ?
Fe02 C01B C03A C03Q 176.2(12) . . . . ?
O005 C01G C02F C028 64.3(10) . . . . ?
O006 C01E C02P C037 47.6(12) . . . . ?
O007 C01A C028 C02F 10.2(11) . . . . ?
N19 N18 C01C C40 178.1(6) . . . . ?
N19 C01G C02F C028 -115.4(8) . . . . ?
N22 C018 C01Z C01P 4.6(11) . . . . ?
N18 N19 C01G O005 -179.3(6) . . . . ?
N18 N19 C01G C02F 0.4(10) . . . . ?
N23 N00E C43 C00R 179.8(6) . . . . ?
N23 C01E C02P C037 -133.2(9) . . . . ?
N00E N23 C01E O006 -176.9(6) . . . . ?
N00E N23 C01E C02P 3.9(10) . . . . ?
N00F C41 C01Q C01S -179.4(7) . . . . ?
N00F C41 C01Q C02I 0.1(12) . . . . ?
N00F C01T C02Y C02I 2.0(14) . . . . ?
N00G N00I C01S C01Q 178.7(7) . . . . ?
N00G C01A C028 C02F -171.8(7) . . . . ?
N00H C02B C03C C03J 0.9(14) . . . . ?
N00H C02E C036 C03J -0.4(15) . . . . ?
N00I N00G C01A O007 177.9(7) . . . . ?
N00I N00G C01A C028 -0.2(11) . . . . ?
N00J C00U C018 N22 -5.8(8) . . . . ?
N00J C00U C018 C01Z 174.7(7) . . . . ?
N00J C00U C01U C02H -0.9(10) . . . . ?
N00M C01F C01T N00F 0.4(10) . . . . ?
N00M C01F C01T C02Y -178.2(8) . . . . ?
N00M C01F C02V C034 -1.1(13) . . . . ?
N00M C02Q C02U C034 -1.0(14) . . . . ?
N00N C019 C026 C02N -178.4(7) . . . . ?
N00N C019 C026 C038 -1.1(12) . . . . ?
N00N C025 C02B N00H 0.9(10) . . . . ?
N00N C025 C02B C03C -178.0(8) . . . . ?
N00N C025 C02X C038 0.4(14) . . . . ?
N00O C01N C02C N017 -5.9(10) . . . . ?
N00O C01N C02C C020 178.8(7) . . . . ?
N00O C01N C02J C01Y -0.2(11) . . . . ?
N00Q N20 C02L O011 -176.8(7) . . . . ?
N00Q N20 C02L C03G 8.0(14) . . . . ?
C00R C01P C01Z C018 -4.6(12) . . . . ?
N00S C01M C02R C02M -3.4(12) . . . . ?
C40 C01Y C02J C01N 0.5(11) . . . . ?
C00U N00J C022 C021 0.6(10) . . . . ?
C00U C018 C01Z C01P -175.9(7) . . . . ?
C00U C01U C02H C021 0.0(11) . . . . ?
C42 N22 C018 C00U 178.2(5) . . . . ?
C42 N22 C018 C01Z -2.2(10) . . . . ?
C42 C00R C43 N00E -12.1(10) . . . . ?
C42 C00R C01P C01Z 2.3(11) . . . . ?
C41 N00F C01T C01F 179.4(6) . . . . ?
C41 N00F C01T C02Y -2.0(11) . . . . ?
C41 C01Q C01S N00I -6.1(13) . . . . ?
C41 C01Q C02I C02Y -0.2(13) . . . . ?
N00X N010 C02O O016 -179.3(10) . . . . ?
N00X N010 C02O C037 6.0(15) . . . . ?
N00X C023 C029 C01W -8.8(13) . . . . ?
N00X C023 C029 C02T 169.8(8) . . . . ?
N00Y N21 C02Z O01R -177.7(10) . . . . ?
N00Y N21 C02Z C03H 7.0(15) . . . . ?
N00Y C01X C027 C02G -19.3(12) . . . . ?
N00Y C01X C027 C02K 161.3(8) . . . . ?
N00Z C01I C01M N00S -0.2(9) . . . . ?
N00Z C01I C01M C02R 178.3(7) . . . . ?
N00Z C01I C02A C02K -0.2(11) . . . . ?
N010 N00X C023 C029 177.2(7) . . . . ?
N010 C02O C037 C02P -158.7(10) . . . . ?
O011 C02L C03G C03H 30.8(17) . . . . ?
N012 C01V C02D C01B -2.7(12) . . . . ?
N012 C01V C02D C03I 173.9(10) . . . . ?
N012 C01V C030 C02T -2.0(16) . . . . ?
N012 C01W C029 C023 -178.9(7) . . . . ?
N012 C01W C029 C02T 2.4(12) . . . . ?
C43 C00R C42 N22 -176.8(6) . . . . ?
C43 C00R C01P C01Z 179.2(7) . . . . ?
O016 C02O C037 C02P 26.5(16) . . . . ?
N017 C03B C03F C02W -7.6(16) . . . . ?
C018 N22 C42 C00R -0.2(9) . . . . ?
C018 C00U C01U C02H 173.1(7) . . . . ?
C019 N00N C025 C02B 176.8(6) . . . . ?
C019 N00N C025 C02X -1.2(11) . . . . ?
C019 C026 C02N N00Q -17.3(13) . . . . ?
C019 C026 C038 C02X 0.3(14) . . . . ?
C01A N00G N00I C01S 178.3(7) . . . . ?
C01A C028 C02F C01G -170.8(7) . . . . ?
C01B C02D C03I C03M -2(2) . . . . ?
C01B C03A C03Q C03M -5(3) . . . . ?
C01C C40 C01J N00O -179.8(6) . . . . ?
C01C C40 C01Y C02J 179.3(7) . . . . ?
N20 N00Q C02N C026 -179.9(7) . . . . ?
N20 C02L C03G C03H -154.0(10) . . . . ?
C01E N23 N00E C43 175.1(6) . . . . ?
C01E C02P C037 C02O -168.7(9) . . . . ?
C01F N00M C02Q C02U 0.3(12) . . . . ?
C01F C01T C02Y C02I -179.6(9) . . . . ?
C01F C02V C034 C02U 0.4(16) . . . . ?
C01G N19 N18 C01C 178.2(6) . . . . ?
C01I N00Z C02G C027 -0.4(10) . . . . ?
C01I C01M C02R C02M 178.1(8) . . . . ?
C01I C02A C02K C027 1.2(11) . . . . ?
C01J N00O C01N C02C 178.3(6) . . . . ?
C01J N00O C01N C02J -0.3(10) . . . . ?
C01J C40 C01C N18 -9.4(10) . . . . ?
C01J C40 C01Y C02J -0.3(10) . . . . ?
N21 N00Y C01X C027 179.5(7) . . . . ?
N21 C02Z C03H C03G -140.4(11) . . . . ?
C01M N00S C031 C024 1.0(12) . . . . ?
C01M C01I C02A C02K -178.3(7) . . . . ?
C01N N00O C01J C40 0.4(10) . . . . ?
C01P C00R C42 N22 0.2(10) . . . . ?
C01P C00R C43 N00E 171.1(7) . . . . ?
C01Q C02I C02Y C01T -0.8(15) . . . . ?
O01R C02Z C03H C03G 44.5(18) . . . . ?
C01S C01Q C02I C02Y 179.4(9) . . . . ?
C01T N00F C41 C01Q 1.0(11) . . . . ?
C01T C01F C02V C034 -179.5(9) . . . . ?
C01U C00U C018 N22 179.9(6) . . . . ?
C01U C00U C018 C01Z 0.3(11) . . . . ?
C01V N012 C01W C029 -3.1(11) . . . . ?
C01V C02D C03I C03M -178.5(14) . . . . ?
C01W N012 C01V C02D -179.4(7) . . . . ?
C01W N012 C01V C030 2.8(12) . . . . ?
C01W C029 C02T C030 -1.3(13) . . . . ?
C01X N00Y N21 C02Z 172.4(9) . . . . ?
C01X C027 C02G N00Z -178.2(7) . . . . ?
C01X C027 C02K C02A 177.8(7) . . . . ?
C01Y C40 C01C N18 170.9(6) . . . . ?
C01Y C40 C01J N00O -0.1(11) . . . . ?
C020 C02W C03F C03B 7.9(15) . . . . ?
C022 N00J C00U C018 -173.9(6) . . . . ?
C022 N00J C00U C01U 0.6(9) . . . . ?
C022 C021 C02H C01U 1.1(11) . . . . ?
C023 N00X N010 C02O 175.1(9) . . . . ?
C023 C029 C02T C030 180.0(8) . . . . ?
C024 C02M C02R C01M 2.1(13) . . . . ?
C025 N00N C019 C026 1.5(10) . . . . ?
C025 C02B C03C C03J 179.8(9) . . . . ?
C025 C02X C038 C026 0.0(15) . . . . ?
C029 C02T C030 C01V 1.3(15) . . . . ?
C02A C01I C01M N00S 178.0(7) . . . . ?
C02A C01I C01M C02R -3.5(12) . . . . ?
C02B N00H C02E C036 0.2(12) . . . . ?
C02B C025 C02X C038 -177.4(9) . . . . ?
C02B C03C C03J C036 -1.2(16) . . . . ?
C02C N017 C03B C03F 4.8(14) . . . . ?
C02C C01N C02J C01Y -178.6(7) . . . . ?
C02C C020 C02W C03F -5.9(14) . . . . ?
C02D C01B C03A C03Q 3.5(18) . . . . ?
C02D C01V C030 C02T -179.5(10) . . . . ?
C02D C03I C03M C03Q 0(3) . . . . ?
C02E N00H C02B C025 -179.4(7) . . . . ?
C02E N00H C02B C03C -0.4(11) . . . . ?
C02E C036 C03J C03C 0.9(16) . . . . ?
C02G N00Z C01I C01M 178.1(6) . . . . ?
C02G N00Z C01I C02A -0.2(10) . . . . ?
C02G C027 C02K C02A -1.7(11) . . . . ?
C02H C021 C022 N00J -1.4(11) . . . . ?
C02I C01Q C01S N00I 174.4(8) . . . . ?
C02J C01N C02C N017 172.7(7) . . . . ?
C02J C01N C02C C020 -2.6(12) . . . . ?
C02K C027 C02G N00Z 1.3(11) . . . . ?
C02L C03G C03H C02Z -163.9(10) . . . . ?
C02M C024 C031 N00S -2.2(14) . . . . ?
C02N N00Q N20 C02L 168.2(8) . . . . ?
C02N C026 C038 C02X 177.7(9) . . . . ?
C02Q N00M C01F C01T 179.3(7) . . . . ?
C02Q N00M C01F C02V 0.8(11) . . . . ?
C02Q C02U C034 C02V 0.6(16) . . . . ?
C02V C01F C01T N00F 178.8(8) . . . . ?
C02V C01F C01T C02Y 0.3(14) . . . . ?
C02W C020 C02C N017 3.3(13) . . . . ?
C02W C020 C02C C01N 178.2(8) . . . . ?
C02X C025 C02B N00H 178.8(8) . . . . ?
C02X C025 C02B C03C -0.1(14) . . . . ?
C030 C01V C02D C01B 175.0(10) . . . . ?
C030 C01V C02D C03I -8.4(17) . . . . ?
C031 N00S C01M C01I -179.5(6) . . . . ?
C031 N00S C01M C02R 1.9(11) . . . . ?
C031 C024 C02M C02R 0.5(13) . . . . ?
C038 C026 C02N N00Q 165.3(9) . . . . ?
C03A C01B C02D C01V 176.7(9) . . . . ?
C03A C01B C02D C03I 0.2(17) . . . . ?
C03B N017 C02C C01N -178.2(7) . . . . ?
C03B N017 C02C C020 -2.7(12) . . . . ?
C03I C03M C03Q C03A 3(3) . . . . ?
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 0.406 -0.847 -0.847 1404.3 262.7 ?
2 0.433 0.765 0.707 78.9 0.0 ?
3 0.567 0.235 0.293 78.9 0.0 ?
