#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709894.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_7709894
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Metal-to-metal communication during the spin state transition of a [2
 × 2] Fe(ii) metallogrid at equilibrium and out-of-equilibrium
 conditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04255F
_journal_year                    2022
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.9 N28'
_chemical_formula_weight         2177.07
_chemical_name_common
'[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)'
_chemical_name_systematic
'[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)'
_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             2019-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_cell_volume                     4695.4(2)
_computing_cell_refinement       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_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    ShelX
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_reflns_av_R_equivalents  0.3567
_diffrn_reflns_av_unetI/netI     0.7828
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            143648
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         1.806
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0195(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.3165
_refine_ls_R_factor_gt           0.0959
_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)+(0.1766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7936
_reflns_number_total             17694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_400ps
_cod_original_formula_sum        'C100 H74 B4 F16 Fe2.90 N28'
_cod_database_code               7709894
_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.
;
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.684
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_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 0.66574(7) 0.58173(7) 0.85161(4) 0.0522(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75275(7) 0.42057(7) 0.62462(4) 0.0550(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90276(7) 0.69634(7) 0.73375(4) 0.0489(3) Uani 0.9 1 d . . P . .
F004 F 0.8664(3) 0.9520(3) 0.56824(16) 0.0713(11) Uani 1 1 d . . . . .
F005 F 0.8320(3) 0.9745(3) 0.47740(16) 0.0724(11) Uani 1 1 d . . . . .
F006 F 0.3850(3) 0.7318(3) 0.63914(19) 0.0819(13) Uani 1 1 d . . . . .
F007 F 0.2785(4) 0.6995(4) 0.55771(17) 0.0841(14) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8891(3) 0.52404(19) 0.0830(13) Uani 1 1 d . . . . .
F009 F 0.8324(4) 0.1068(4) 0.8474(2) 0.0958(15) Uani 1 1 d . . . . .
F00A F 0.8308(4) 0.8259(3) 0.5037(2) 0.0903(14) Uani 1 1 d . . . . .
F00B F 0.4103(3) 0.6404(4) 0.56705(19) 0.0909(15) Uani 1 1 d . . . . .
N00C N 0.6633(4) 0.4674(4) 0.8886(2) 0.0519(13) Uani 1 1 d . . . . .
F00D F 1.4251(4) 0.8235(4) 0.8705(2) 0.0970(16) Uani 1 1 d . . . . .
F00E F 0.9446(4) 0.1092(4) 0.9208(2) 0.1017(17) Uani 1 1 d . . . . .
F00F F 1.2708(3) 0.7659(3) 0.8999(2) 0.0959(15) Uani 1 1 d . . . . .
F00G F 0.8048(4) 0.1535(4) 0.9319(2) 0.0968(15) Uani 1 1 d . . . . .
F00H F 0.9296(4) 0.2511(3) 0.8906(2) 0.0936(14) Uani 1 1 d . . . . .
F00I F 0.2822(3) 0.5824(4) 0.6171(2) 0.0926(14) Uani 1 1 d . . . . .
F00J F 1.3455(4) 0.9266(3) 0.9009(2) 0.0902(14) Uani 1 1 d . . . . .
N00K N 0.5417(4) 0.5642(4) 0.8894(2) 0.0575(14) Uani 1 1 d . . . . .
N00L N 0.7236(4) 0.5424(4) 0.6456(2) 0.0569(14) Uani 1 1 d . . . . .
N00M N 0.8298(4) 0.4930(4) 0.5676(2) 0.0594(14) Uani 1 1 d . . . . .
N00N N 0.6592(4) 0.6975(4) 0.8190(2) 0.0553(14) Uani 1 1 d . . . . .
N00O N 1.0317(4) 0.6501(4) 0.7465(2) 0.0622(15) Uani 1 1 d . . . . .
N00P N 0.5777(4) 0.5275(4) 0.7830(2) 0.0579(14) Uani 1 1 d . . . . .
N00Q N 0.8359(4) 0.8075(4) 0.7231(3) 0.0638(15) Uani 1 1 d . . . . .
N00R N 0.4365(4) 0.2842(4) 0.6757(2) 0.0515(13) Uani 1 1 d . . . . .
N00S N 0.7893(4) 0.5571(4) 0.8281(2) 0.0550(13) Uani 1 1 d . . . . .
N00T N 0.6428(4) 0.3149(4) 0.7195(2) 0.0568(14) Uani 1 1 d . . . . .
H00T H 0.581216 0.314208 0.707647 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8850(4) 0.4379(4) 0.6572(2) 0.0580(14) Uani 1 1 d . . . . .
N00V N 0.5261(4) 0.4390(4) 0.7579(2) 0.0522(13) Uani 1 1 d . . . . .
H00V H 0.533234 0.384204 0.769435 0.063 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6309(4) 0.6721(2) 0.0624(15) Uani 1 1 d . . . . .
N00X N 0.7543(4) 0.6778(4) 0.9083(2) 0.0582(14) Uani 1 1 d . . . . .
N00Y N 0.7337(4) 0.2900(4) 0.5887(2) 0.0563(14) Uani 1 1 d . . . . .
N00Z N 0.7252(4) 0.3588(4) 0.6941(2) 0.0566(14) Uani 1 1 d . . . . .
N010 N 0.5126(4) 0.2548(4) 0.8031(2) 0.0568(14) Uani 1 1 d . . . . .
N011 N 0.8707(4) 0.6035(4) 0.8007(2) 0.0554(13) Uani 1 1 d . . . . .
N012 N 0.6204(4) 0.3933(4) 0.5877(2) 0.0506(12) Uani 1 1 d . . . . .
N013 N 1.0016(4) 0.7584(4) 0.6675(2) 0.0640(16) Uani 1 1 d . . . . .
N014 N 0.9936(5) 0.8257(4) 0.7955(3) 0.0656(16) Uani 1 1 d . . . . .
N015 N 1.1161(5) 0.4898(5) 0.9599(3) 0.0684(16) Uani 1 1 d . . . . .
N016 N 0.5074(5) 0.1315(5) 0.6754(3) 0.0685(16) Uani 1 1 d . . . . .
F017 F 1.4071(4) 0.8408(4) 0.9603(2) 0.1047(17) Uani 1 1 d . . . . .
C018 C 0.5920(5) 0.2197(5) 0.8004(2) 0.0502(15) Uani 1 1 d . . . . .
C019 C 0.4837(5) 0.6231(5) 0.8883(3) 0.0589(17) Uani 1 1 d . . . . .
H019 H 0.505333 0.683675 0.871978 0.071 Uiso 1 1 calc R . . . .
C01A C 0.5433(5) 0.5893(5) 0.7519(2) 0.0513(16) Uani 1 1 d . . . . .
C01B C 0.5902(5) 0.6902(5) 0.7721(3) 0.0527(16) Uani 1 1 d . . . . .
C01C C 0.5856(5) 0.4251(5) 0.9178(3) 0.0539(16) Uani 1 1 d . . . . .
C01D C 0.8174(5) 0.4887(5) 0.8562(3) 0.0557(16) Uani 1 1 d . . . . .
C01E C 0.7407(5) 0.4297(5) 0.8883(3) 0.0524(16) Uani 1 1 d . . . . .
C01F C 0.6386(5) 0.5525(5) 0.6167(3) 0.0556(17) Uani 1 1 d . . . . .
C01G C 0.7086(5) 0.7841(5) 0.8458(3) 0.0543(16) Uani 1 1 d . . . . .
C01H C 0.3772(5) 0.2027(5) 0.6467(3) 0.0537(16) Uani 1 1 d . . . . .
N01I N 0.3592(5) 0.3292(5) 0.8096(2) 0.0706(17) Uani 1 1 d . . . . .
C01J C 0.5130(5) 0.4813(5) 0.9159(3) 0.0561(17) Uani 1 1 d . . . . .
C01K C 0.3992(5) 0.3603(5) 0.6793(3) 0.0513(15) Uani 1 1 d . . . . .
C01L C 1.1024(5) 0.5624(6) 0.9636(3) 0.0612(18) Uani 1 1 d . . . . .
C01M C 0.4613(5) 0.4450(5) 0.7120(3) 0.0517(15) Uani 1 1 d . . . . .
C01N C 0.5701(5) 0.7732(5) 0.7536(3) 0.0577(17) Uani 1 1 d . . . . .
H01N H 0.521879 0.769485 0.722416 0.069 Uiso 1 1 calc R . . . .
C01O C 0.4229(5) 0.4507(5) 0.9397(3) 0.0582(17) Uani 1 1 d . . . . .
H01O H 0.404079 0.391081 0.957141 0.070 Uiso 1 1 calc R . . . .
C01P C 0.4712(5) 0.5421(5) 0.7081(3) 0.0515(15) Uani 1 1 d . . . . .
H01P H 0.436382 0.570616 0.681331 0.062 Uiso 1 1 calc R . . . .
C01Q C 0.7622(6) 0.7939(5) 0.6796(3) 0.0626(18) Uani 1 1 d . . . . .
C01R C 0.5804(5) 0.3412(5) 0.9457(3) 0.0553(16) Uani 1 1 d . . . . .
H01R H 0.525302 0.311478 0.965347 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5750(5) 0.3087(5) 0.5601(3) 0.0577(17) Uani 1 1 d . . . . .
C01T C 0.4215(5) 0.1198(5) 0.6431(3) 0.0569(17) Uani 1 1 d . . . . .
C01U C 0.6904(5) 0.8674(5) 0.8275(3) 0.0581(17) Uani 1 1 d . . . . .
H01U H 0.724910 0.928225 0.846473 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3922(5) 0.5972(5) 0.9107(3) 0.0617(18) Uani 1 1 d . . . . .
H01V H 0.351163 0.638661 0.907902 0.074 Uiso 1 1 calc R . . . .
C01W C 0.7238(5) 0.6932(5) 0.6571(3) 0.0544(17) Uani 1 1 d . . . . .
C01X C 0.8027(5) 0.3441(6) 0.7264(3) 0.0647(19) Uani 1 1 d . . . . .
C01Y C 0.7697(5) 0.7720(5) 0.8958(3) 0.0517(16) Uani 1 1 d . . . . .
C01Z C 0.7415(5) 0.3486(5) 0.9157(2) 0.0534(16) Uani 1 1 d . . . . .
H01Z H 0.796991 0.324001 0.915827 0.064 Uiso 1 1 calc R . . . .
C020 C 0.3725(5) 0.0358(5) 0.6084(3) 0.0629(18) Uani 1 1 d . . . . .
H020 H 0.311478 0.030258 0.585691 0.075 Uiso 1 1 calc R . . . .
C021 C 0.8985(5) 0.3887(5) 0.7055(3) 0.0616(18) Uani 1 1 d . . . . .
C022 C 0.6602(5) 0.3028(5) 0.9433(3) 0.0549(16) Uani 1 1 d . . . . .
H022 H 0.658640 0.244575 0.960779 0.066 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6907(5) 0.7215(3) 0.0567(17) Uani 1 1 d . . . . .
C024 C 0.6357(5) 0.6459(5) 0.6232(3) 0.0538(16) Uani 1 1 d . . . . .
H024 H 0.585012 0.672101 0.607939 0.065 Uiso 1 1 calc R . . . .
C025 C 0.2811(5) 0.1929(5) 0.6214(3) 0.0619(18) Uani 1 1 d . . . . .
H025 H 0.241474 0.133748 0.602142 0.074 Uiso 1 1 calc R . . . .
C026 C 0.4373(5) 0.2068(5) 0.8312(3) 0.0573(17) Uani 1 1 d . . . . .
C027 C 0.4155(5) -0.0387(5) 0.6082(3) 0.0618(18) Uani 1 1 d . . . . .
H027 H 0.384241 -0.096536 0.585639 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6686(5) 0.2720(5) 0.7656(3) 0.0553(16) Uani 1 1 d . . . . .
C029 C 0.3500(5) 0.2442(6) 0.8332(3) 0.0612(18) Uani 1 1 d . . . . .
C02A C 0.6221(5) 0.8618(5) 0.7815(3) 0.0580(17) Uani 1 1 d . . . . .
H02A H 0.610339 0.919187 0.768780 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9111(5) 0.4863(5) 0.8498(3) 0.0531(15) Uani 1 1 d . . . . .
H02B H 0.945498 0.444389 0.865658 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4293(6) 0.3559(6) 0.5329(3) 0.0660(19) Uani 1 1 d . . . . .
H02C H 0.362878 0.342197 0.514734 0.079 Uiso 1 1 calc R . . . .
C02D C 0.8762(5) 0.7366(5) 0.9903(3) 0.0595(17) Uani 1 1 d . . . . .
H02D H 0.911586 0.722596 1.022875 0.071 Uiso 1 1 calc R . . . .
C02E C 1.0390(5) 0.5969(5) 0.7912(3) 0.0547(16) Uani 1 1 d . . . . .
C02F C 0.5765(5) 0.4658(5) 0.5875(3) 0.0573(17) Uani 1 1 d . . . . .
C02G C 0.8056(5) 0.6608(5) 0.9555(3) 0.0602(18) Uani 1 1 d . . . . .
H02G H 0.793933 0.595860 0.965692 0.072 Uiso 1 1 calc R . . . .
C02H C 0.4774(5) 0.4458(6) 0.5592(3) 0.0652(19) Uani 1 1 d . . . . .
H02H H 0.444665 0.494277 0.558498 0.078 Uiso 1 1 calc R . . . .
C02I C 0.3052(5) 0.3567(5) 0.6542(3) 0.0599(17) Uani 1 1 d . . . . .
H02I H 0.282235 0.411667 0.656906 0.072 Uiso 1 1 calc R . . . .
C02J C 0.8398(5) 0.8490(5) 0.9285(3) 0.0552(16) Uani 1 1 d . . . . .
H02J H 0.851165 0.913772 0.918165 0.066 Uiso 1 1 calc R . . . .
C02K C 0.6390(5) 0.2458(5) 0.5613(3) 0.0569(17) Uani 1 1 d . . . . .
C02L C 0.9336(5) 0.5223(5) 0.5815(3) 0.0605(18) Uani 1 1 d . . . . .
C02M C 0.9445(5) 0.5593(5) 0.8146(3) 0.0579(17) Uani 1 1 d . . . . .
C02N C 1.1641(6) 0.7839(5) 0.6365(3) 0.0629(18) Uani 1 1 d . . . . .
H02N H 1.229204 0.776379 0.642678 0.075 Uiso 1 1 calc R . . . .
C02O C 0.8918(5) 0.8292(5) 0.9759(3) 0.0634(18) Uani 1 1 d . . . . .
H02O H 0.938806 0.880740 0.998477 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3613(5) 0.5111(5) 0.9369(3) 0.0595(17) Uani 1 1 d . . . . .
H02P H 0.299773 0.493429 0.952679 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9599(5) 0.9036(5) 0.7935(3) 0.0595(18) Uani 1 1 d . . . . .
C02R C 0.9646(5) 0.4802(5) 0.6323(3) 0.0615(18) Uani 1 1 d . . . . .
C02S C 0.6022(5) 0.1413(5) 0.8275(3) 0.0597(17) Uani 1 1 d . . . . .
H02S H 0.659955 0.120714 0.825898 0.072 Uiso 1 1 calc R . . . .
C02T C 0.4776(6) 0.2852(6) 0.5329(3) 0.0679(19) Uani 1 1 d . . . . .
H02T H 0.445212 0.223043 0.514955 0.082 Uiso 1 1 calc R . . . .
C02U C 0.7308(6) 0.8684(5) 0.6599(3) 0.0617(18) Uani 1 1 d . . . . .
H02U H 0.677567 0.856521 0.630554 0.074 Uiso 1 1 calc R . . . .
C02V C 1.0943(5) 0.7484(5) 0.6722(3) 0.0625(18) Uani 1 1 d . . . . .
C02W C 0.9961(5) 0.9807(5) 0.8324(3) 0.0649(19) Uani 1 1 d . . . . .
H02W H 0.970489 1.034175 0.829776 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7931(6) 0.5246(5) 0.5208(3) 0.0669(19) Uani 1 1 d . . . . .
H02X H 0.722356 0.502744 0.510749 0.080 Uiso 1 1 calc R . . . .
C02Y C 0.6101(6) 0.1504(6) 0.5390(3) 0.068(2) Uani 1 1 d . . . . .
H02Y H 0.543247 0.120226 0.522162 0.082 Uiso 1 1 calc R . . . .
C02Z C 1.2069(5) 0.6789(6) 0.7393(3) 0.0663(19) Uani 1 1 d . . . . .
H02Z H 1.264074 0.707928 0.721010 0.080 Uiso 1 1 calc R . . . .
C030 C 1.1301(5) 0.5826(5) 0.8115(3) 0.0603(18) Uani 1 1 d . . . . .
H030 H 1.135030 0.545821 0.842821 0.072 Uiso 1 1 calc R . . . .
C031 C 0.7707(5) 0.2884(5) 0.7712(3) 0.0558(17) Uani 1 1 d . . . . .
H031 H 0.810533 0.266997 0.799074 0.067 Uiso 1 1 calc R . . . .
C032 C 0.8817(5) 0.8998(5) 0.7469(3) 0.0591(17) Uani 1 1 d . . . . .
C033 C 1.2138(6) 0.6246(6) 0.7839(3) 0.0655(19) Uani 1 1 d . . . . .
H033 H 1.276402 0.615151 0.796307 0.079 Uiso 1 1 calc R . . . .
C034 C 0.8020(5) 0.2400(5) 0.5903(3) 0.0597(17) Uani 1 1 d . . . . .
H034 H 0.868566 0.270056 0.607598 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5250(5) 0.0922(5) 0.8579(3) 0.0638(18) Uani 1 1 d . . . . .
H035 H 0.529443 0.037397 0.877376 0.077 Uiso 1 1 calc R . . . .
C036 C 0.8515(6) 0.9767(6) 0.7294(3) 0.069(2) Uani 1 1 d . . . . .
H036 H 0.880041 1.038699 0.748220 0.083 Uiso 1 1 calc R . . . .
C037 C 0.2435(5) 0.2714(5) 0.6247(3) 0.0626(18) Uani 1 1 d . . . . .
H037 H 0.178204 0.267226 0.607554 0.075 Uiso 1 1 calc R . . . .
N038 N 0.6356(5) 0.7820(6) 1.0032(3) 0.087(2) Uani 1 1 d . . . . .
C039 C 0.7777(6) 0.9633(6) 0.6834(3) 0.070(2) Uani 1 1 d . . . . .
H039 H 0.760121 1.016667 0.668479 0.084 Uiso 1 1 calc R . . . .
C03A C 0.7761(7) 0.1460(6) 0.5670(3) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.825330 0.113116 0.568497 0.086 Uiso 1 1 calc R . . . .
C03B C 0.9932(6) 0.3852(6) 0.7243(3) 0.073(2) Uani 1 1 d . . . . .
H03B H 1.003028 0.351472 0.756360 0.088 Uiso 1 1 calc R . . . .
C03C C 1.0688(6) 0.9806(6) 0.8749(3) 0.073(2) Uani 1 1 d . . . . .
H03C H 1.094280 1.034170 0.901220 0.088 Uiso 1 1 calc R . . . .
C03D C 1.1376(5) 0.8309(6) 0.5910(3) 0.0646(19) Uani 1 1 d . . . . .
H03D H 1.184228 0.855915 0.565398 0.078 Uiso 1 1 calc R . . . .
C03E C 1.1055(6) 0.8996(6) 0.8791(3) 0.071(2) Uani 1 1 d . . . . .
H03E H 1.154384 0.895566 0.908298 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4421(6) 0.1244(5) 0.8592(3) 0.0633(18) Uani 1 1 d . . . . .
H03F H 0.388479 0.090814 0.878902 0.076 Uiso 1 1 calc R . . . .
C03G C 1.0651(5) 0.8269(6) 0.8376(3) 0.0651(19) Uani 1 1 d . . . . .
H03G H 1.090001 0.772887 0.838850 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0832(6) 0.6561(6) 0.9649(3) 0.071(2) Uani 1 1 d . . . . .
H03H H 1.023479 0.652358 0.939037 0.107 Uiso 1 1 calc GR . . . .
H03N H 1.141317 0.706096 0.954110 0.107 Uiso 1 1 calc GR . . . .
H03V H 1.071813 0.672447 1.002455 0.107 Uiso 1 1 calc GR . . . .
C03I C 0.5066(6) -0.0265(5) 0.6422(3) 0.070(2) Uani 1 1 d . . . . .
H03I H 0.537719 -0.076304 0.643362 0.084 Uiso 1 1 calc R . . . .
C03J C 0.9961(6) 0.5843(6) 0.5488(3) 0.074(2) Uani 1 1 d . . . . .
H03J H 1.066937 0.604349 0.558432 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0735(6) 0.4303(6) 0.6968(3) 0.074(2) Uani 1 1 d . . . . .
H03K H 1.138620 0.427836 0.710245 0.089 Uiso 1 1 calc R . . . .
C03L C 0.6807(7) 0.0999(6) 0.5419(3) 0.074(2) Uani 1 1 d . . . . .
H03L H 0.663056 0.035184 0.526814 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1978(6) 0.3260(6) 0.8352(3) 0.070(2) Uani 1 1 d . . . . .
H03M H 0.146318 0.355823 0.835743 0.084 Uiso 1 1 calc R . . . .
C03N C 0.6365(6) 0.8562(7) 0.9907(3) 0.075(2) Uani 1 1 d . . . . .
C03O C 0.9760(6) 0.8007(6) 0.6228(3) 0.076(2) Uani 1 1 d . . . . .
H03O H 0.909421 0.804343 0.616663 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9547(6) 0.6167(6) 0.5021(3) 0.077(2) Uani 1 1 d . . . . .
H03P H 0.997479 0.660333 0.480149 0.092 Uiso 1 1 calc R . . . .
C03Q C 0.2829(6) 0.3673(6) 0.8101(3) 0.079(2) Uani 1 1 d . . . . .
H03Q H 0.288098 0.425878 0.792303 0.094 Uiso 1 1 calc R . . . .
C03R C 0.8510(6) 0.5865(6) 0.4865(3) 0.074(2) Uani 1 1 d . . . . .
H03R H 0.821869 0.607426 0.453963 0.089 Uiso 1 1 calc R . . . .
C03S C 0.2670(6) 0.1996(6) 0.8581(4) 0.086(3) Uani 1 1 d . . . . .
H03S H 0.261807 0.140050 0.874893 0.103 Uiso 1 1 calc R . . . .
C03T C 1.0612(5) 0.4793(6) 0.6498(3) 0.067(2) Uani 1 1 d . . . . .
H03T H 1.116266 0.510702 0.630486 0.080 Uiso 1 1 calc R . . . .
C03U C 0.5501(6) 0.0594(6) 0.6740(3) 0.072(2) Uani 1 1 d . . . . .
H03U H 0.612706 0.068236 0.695898 0.086 Uiso 1 1 calc R . . . .
B03V B 0.3410(7) 0.6658(7) 0.5942(3) 0.063(2) Uani 1 1 d . . . . .
C03W C 1.0432(6) 0.8407(6) 0.5836(3) 0.076(2) Uani 1 1 d . . . . .
H03W H 1.023130 0.873285 0.553220 0.091 Uiso 1 1 calc R . . . .
C03X C 0.1909(6) 0.2406(7) 0.8590(4) 0.086(3) Uani 1 1 d . . . . .
H03X H 0.133092 0.209273 0.876279 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8088(6) 0.9081(6) 0.5180(3) 0.061(2) Uani 1 1 d . . . . .
B03Z B 0.8769(7) 0.1547(6) 0.8975(4) 0.067(2) Uani 1 1 d . . . . .
C040 C 0.6391(7) 0.9519(6) 0.9749(4) 0.090(3) Uani 1 1 d . . . . .
H04A H 0.600453 0.947459 0.938354 0.135 Uiso 1 1 calc GR . . . .
H04B H 0.708944 0.991126 0.973279 0.135 Uiso 1 1 calc GR . . . .
H04C H 0.609705 0.982178 1.002156 0.135 Uiso 1 1 calc GR . . . .
B041 B 1.3598(7) 0.8394(7) 0.9065(4) 0.073(2) Uani 1 1 d . . . . .
N042 N 1.2025(9) 1.0006(14) 0.7491(7) 0.219(9) Uani 1 1 d . . . . .
C043 C 1.2691(11) 0.9701(12) 0.7533(4) 0.129(5) Uani 1 1 d . . . . .
C044 C 1.3548(11) 0.9281(10) 0.7558(5) 0.141(5) Uani 1 1 d . . . . .
H04D H 1.353566 0.895020 0.720077 0.212 Uiso 1 1 calc GR . . . .
H04E H 1.348196 0.881728 0.784905 0.212 Uiso 1 1 calc GR . . . .
H04F H 1.418554 0.980221 0.764198 0.212 Uiso 1 1 calc GR . . . .
N045 N 0.9930(8) 1.1943(10) 0.6519(9) 0.250(10) Uani 1 1 d . . . . .
C046 C 1.0569(9) 1.0517(8) 0.6513(7) 0.162(6) Uani 1 1 d . . . . .
H04G H 1.095097 1.056359 0.619481 0.242 Uiso 1 1 calc GR . . . .
H04H H 0.999035 0.992762 0.646220 0.242 Uiso 1 1 calc GR . . . .
H04I H 1.100152 1.049172 0.685216 0.242 Uiso 1 1 calc GR . . . .
C047 C 1.0242(10) 1.1299(11) 0.6552(10) 0.217(11) Uani 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 0.0052 0.0023 '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'
B B 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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
N00C Fe01 N00K 80.3(2) . . ?
N00C Fe01 N00N 174.6(2) . . ?
N00C Fe01 N00P 101.1(2) . . ?
N00C Fe01 N00S 79.4(2) . . ?
N00C Fe01 N00X 98.7(2) . . ?
N00K Fe01 N00S 159.7(2) . . ?
N00N Fe01 N00K 94.5(2) . . ?
N00N Fe01 N00P 79.9(2) . . ?
N00N Fe01 N00S 105.8(2) . . ?
N00N Fe01 N00X 80.3(2) . . ?
N00P Fe01 N00K 88.1(2) . . ?
N00P Fe01 N00S 96.2(2) . . ?
N00P Fe01 N00X 160.2(2) . . ?
N00X Fe01 N00K 94.5(2) . . ?
N00X Fe01 N00S 88.2(2) . . ?
N00M Fe02 N00L 87.4(2) . . ?
N00M Fe02 N00Y 95.0(2) . . ?
N00U Fe02 N00L 105.0(2) . . ?
N00U Fe02 N00M 79.5(2) . . ?
N00U Fe02 N00Y 95.3(2) . . ?
N00U Fe02 N00Z 80.1(2) . . ?
N00U Fe02 N012 174.7(2) . . ?
N00Y Fe02 N00L 159.7(2) . . ?
N00Z Fe02 N00L 96.3(2) . . ?
N00Z Fe02 N00M 159.5(2) . . ?
N00Z Fe02 N00Y 88.6(2) . . ?
N012 Fe02 N00L 80.1(2) . . ?
N012 Fe02 N00M 99.6(2) . . ?
N012 Fe02 N00Y 79.6(2) . . ?
N012 Fe02 N00Z 100.8(2) . . ?
N00O Fe03 N00W 123.9(2) . . ?
N00O Fe03 N011 77.6(2) . . ?
N00O Fe03 N013 72.5(2) . . ?
N00O Fe03 N014 85.1(2) . . ?
N00Q Fe03 N00O 150.6(2) . . ?
N00Q Fe03 N00W 77.8(2) . . ?
N00Q Fe03 N011 120.0(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.3(2) . . ?
N00W Fe03 N013 91.2(2) . . ?
N00W Fe03 N014 149.9(2) . . ?
N011 Fe03 N00W 102.4(2) . . ?
N011 Fe03 N013 149.8(2) . . ?
N011 Fe03 N014 90.7(2) . . ?
N013 Fe03 N014 90.7(2) . . ?
C01C N00C Fe01 119.9(4) . . ?
C01E N00C Fe01 120.5(4) . . ?
C01E N00C C01C 119.4(6) . . ?
C019 N00K Fe01 126.9(5) . . ?
C019 N00K C01J 118.4(6) . . ?
C01J N00K Fe01 114.5(4) . . ?
N00W N00L Fe02 136.4(4) . . ?
C01F N00L Fe02 113.9(5) . . ?
C01F N00L N00W 107.6(5) . . ?
C02L N00M Fe02 114.5(4) . . ?
C02X N00M Fe02 127.3(5) . . ?
C02X N00M C02L 117.8(6) . . ?
C01B N00N Fe01 118.3(5) . . ?
C01G N00N Fe01 119.8(5) . . ?
C01G N00N C01B 121.1(6) . . ?
C023 N00O Fe03 121.6(5) . . ?
C023 N00O C02E 119.6(6) . . ?
C02E N00O Fe03 116.7(4) . . ?
N00V N00P Fe01 138.7(4) . . ?
C01A N00P Fe01 117.2(5) . . ?
C01A N00P N00V 103.5(5) . . ?
C01Q N00Q Fe03 116.5(5) . . ?
C01Q N00Q C032 119.0(6) . . ?
C032 N00Q Fe03 121.9(5) . . ?
C01H N00R C01K 117.5(6) . . ?
N011 N00S Fe01 138.6(4) . . ?
C01D N00S Fe01 114.1(4) . . ?
C01D N00S N011 105.2(5) . . ?
N00Z N00T C028 110.9(5) . . ?
C021 N00U Fe02 117.9(4) . . ?
C02R N00U Fe02 122.7(5) . . ?
C02R N00U C021 118.4(6) . . ?
N00P N00V C01M 112.4(5) . . ?
N00L N00W Fe03 141.1(4) . . ?
C01W N00W Fe03 112.2(5) . . ?
C01W N00W N00L 106.3(6) . . ?
C01Y N00X Fe01 114.8(5) . . ?
C02G N00X Fe01 127.7(5) . . ?
C02G N00X C01Y 117.4(6) . . ?
C02K N00Y Fe02 114.8(4) . . ?
C034 N00Y Fe02 127.3(5) . . ?
C034 N00Y C02K 117.9(6) . . ?
N00T N00Z Fe02 137.1(5) . . ?
C01X N00Z Fe02 117.8(5) . . ?
C01X N00Z N00T 104.7(6) . . ?
C026 N010 C018 118.7(6) . . ?
N00S N011 Fe03 138.8(4) . . ?
N00S N011 C02M 106.8(5) . . ?
C02M N011 Fe03 112.7(4) . . ?
C01S N012 Fe02 120.6(5) . . ?
C01S N012 C02F 121.4(6) . . ?
C02F N012 Fe02 117.9(4) . . ?
C02V N013 Fe03 117.3(5) . . ?
C03O N013 Fe03 126.6(5) . . ?
C03O N013 C02V 116.1(6) . . ?
C02Q N014 Fe03 114.9(5) . . ?
C02Q N014 C03G 116.6(7) . . ?
C03G N014 Fe03 127.8(5) . . ?
C01T N016 C03U 117.9(7) . . ?
N010 C018 C028 115.9(6) . . ?
C02S C018 N010 123.5(6) . . ?
C02S C018 C028 120.6(6) . . ?
N00K C019 C01V 121.5(7) . . ?
N00P C01A C01B 112.4(6) . . ?
N00P C01A C01P 112.7(6) . . ?
C01P C01A C01B 134.9(6) . . ?
N00N C01B C01A 111.1(6) . . ?
C01N C01B N00N 119.4(6) . . ?
C01N C01B C01A 129.4(7) . . ?
N00C C01C C01J 110.8(6) . . ?
N00C C01C C01R 122.1(6) . . ?
C01R C01C C01J 127.1(6) . . ?
N00S C01D C01E 114.2(5) . . ?
N00S C01D C02B 114.5(6) . . ?
C02B C01D C01E 131.4(6) . . ?
N00C C01E C01D 110.2(5) . . ?
N00C C01E C01Z 121.6(6) . . ?
C01Z C01E C01D 128.2(6) . . ?
N00L C01F C024 110.8(6) . . ?
N00L C01F C02F 113.3(6) . . ?
C024 C01F C02F 136.0(7) . . ?
N00N C01G C01U 120.2(7) . . ?
N00N C01G C01Y 110.8(6) . . ?
C01U C01G C01Y 128.8(7) . . ?
N00R C01H C01T 116.1(6) . . ?
N00R C01H C025 123.4(6) . . ?
C025 C01H C01T 120.5(7) . . ?
C03Q N01I C029 118.0(7) . . ?
N00K C01J C01C 114.0(6) . . ?
N00K C01J C01O 123.3(6) . . ?
C01O C01J C01C 122.7(6) . . ?
N00R C01K C01M 116.9(6) . . ?
N00R C01K C02I 122.4(6) . . ?
C02I C01K C01M 120.6(6) . . ?
N015 C01L C03H 176.6(8) . . ?
N00V C01M C01K 121.8(6) . . ?
C01P C01M N00V 106.1(6) . . ?
C01P C01M C01K 132.1(6) . . ?
C02A C01N C01B 118.7(7) . . ?
C01J C01O C02P 117.9(7) . . ?
C01M C01P C01A 105.3(6) . . ?
N00Q C01Q C01W 112.8(6) . . ?
C02U C01Q N00Q 121.9(7) . . ?
C02U C01Q C01W 125.4(7) . . ?
C01C C01R C022 116.9(6) . . ?
N012 C01S C02K 112.4(6) . . ?
N012 C01S C02T 122.5(7) . . ?
C02T C01S C02K 125.1(7) . . ?
N016 C01T C01H 115.4(6) . . ?
N016 C01T C020 123.1(6) . . ?
C020 C01T C01H 121.5(7) . . ?
C02A C01U C01G 119.7(7) . . ?
C02P C01V C019 120.2(6) . . ?
N00W C01W C01Q 118.8(7) . . ?
N00W C01W C024 111.2(6) . . ?
C024 C01W C01Q 129.9(6) . . ?
N00Z C01X C021 112.0(7) . . ?
N00Z C01X C031 111.9(6) . . ?
C031 C01X C021 136.1(7) . . ?
N00X C01Y C01G 113.9(6) . . ?
N00X C01Y C02J 122.0(6) . . ?
C02J C01Y C01G 124.2(6) . . ?
C01E C01Z C022 119.0(6) . . ?
C027 C020 C01T 118.6(7) . . ?
N00U C021 C01X 110.9(6) . . ?
C03B C021 N00U 119.2(7) . . ?
C03B C021 C01X 129.9(7) . . ?
C01Z C022 C01R 120.9(6) . . ?
N00O C023 C02V 113.7(6) . . ?
N00O C023 C02Z 122.0(7) . . ?
C02Z C023 C02V 124.3(6) . . ?
C01F C024 C01W 104.1(6) . . ?
C01H C025 C037 118.9(7) . . ?
N010 C026 C029 118.6(6) . . ?
N010 C026 C03F 120.6(6) . . ?
C03F C026 C029 120.8(6) . . ?
C020 C027 C03I 118.4(7) . . ?
N00T C028 C018 121.1(6) . . ?
N00T C028 C031 108.2(6) . . ?
C031 C028 C018 130.7(6) . . ?
N01I C029 C026 115.0(6) . . ?
N01I C029 C03S 120.9(6) . . ?
C03S C029 C026 124.1(7) . . ?
C01U C02A C01N 120.9(7) . . ?
C01D C02B C02M 103.4(6) . . ?
C02H C02C C02T 120.4(7) . . ?
C02O C02D C02G 118.6(7) . . ?
N00O C02E C02M 113.3(6) . . ?
N00O C02E C030 121.4(6) . . ?
C030 C02E C02M 125.3(6) . . ?
N012 C02F C01F 113.3(6) . . ?
N012 C02F C02H 118.0(6) . . ?
C01F C02F C02H 128.8(7) . . ?
N00X C02G C02D 122.4(7) . . ?
C02C C02H C02F 119.9(7) . . ?
C01K C02I C037 119.8(6) . . ?
C02O C02J C01Y 119.2(7) . . ?
N00Y C02K C01S 112.4(6) . . ?
N00Y C02K C02Y 121.9(6) . . ?
C02Y C02K C01S 125.6(7) . . ?
N00M C02L C02R 112.7(6) . . ?
C03J C02L N00M 120.5(7) . . ?
C03J C02L C02R 126.8(7) . . ?
N011 C02M C02E 117.1(6) . . ?
C02B C02M N011 110.2(6) . . ?
C02B C02M C02E 132.6(6) . . ?
C02V C02N C03D 118.6(6) . . ?
C02D C02O C02J 120.3(7) . . ?
C01V C02P C01O 118.6(6) . . ?
N014 C02Q C02W 122.1(7) . . ?
N014 C02Q C032 115.1(6) . . ?
C02W C02Q C032 122.9(6) . . ?
N00U C02R C02L 109.7(6) . . ?
N00U C02R C03T 124.6(7) . . ?
C03T C02R C02L 125.6(6) . . ?
C018 C02S C035 118.0(6) . . ?
C02C C02T C01S 117.7(7) . . ?
C01Q C02U C039 119.8(7) . . ?
N013 C02V C023 112.7(6) . . ?
N013 C02V C02N 124.6(7) . . ?
C02N C02V C023 122.7(6) . . ?
C03C C02W C02Q 120.5(7) . . ?
N00M C02X C03R 124.6(8) . . ?
C02K C02Y C03L 119.2(7) . . ?
C033 C02Z C023 118.3(7) . . ?
C02E C030 C033 117.6(7) . . ?
C028 C031 C01X 104.2(6) . . ?
N00Q C032 C02Q 113.1(6) . . ?
C036 C032 N00Q 121.3(7) . . ?
C036 C032 C02Q 125.5(7) . . ?
C02Z C033 C030 121.1(7) . . ?
N00Y C034 C03A 121.3(7) . . ?
C03F C035 C02S 119.2(6) . . ?
C032 C036 C039 119.5(7) . . ?
C025 C037 C02I 118.0(7) . . ?
C036 C039 C02U 118.2(7) . . ?
C03L C03A C034 121.1(7) . . ?
C03K C03B C021 120.1(8) . . ?
C02W C03C C03E 119.3(8) . . ?
C03W C03D C02N 118.9(6) . . ?
C03G C03E C03C 115.4(8) . . ?
C035 C03F C026 119.9(6) . . ?
N014 C03G C03E 126.0(7) . . ?
C03U C03I C027 118.8(7) . . ?
C03P C03J C02L 119.5(7) . . ?
C03B C03K C03T 121.1(7) . . ?
C03A C03L C02Y 118.5(8) . . ?
C03X C03M C03Q 117.0(7) . . ?
N038 C03N C040 179.2(10) . . ?
N013 C03O C03W 123.5(7) . . ?
C03J C03P C03R 121.2(7) . . ?
N01I C03Q C03M 123.6(8) . . ?
C02X C03R C03P 116.4(8) . . ?
C029 C03S C03X 120.0(8) . . ?
C02R C03T C03K 116.6(7) . . ?
N016 C03U C03I 123.1(8) . . ?
F006 B03V F00I 105.3(6) . . ?
F007 B03V F006 111.7(6) . . ?
F007 B03V F00I 108.4(7) . . ?
F00B B03V F006 112.7(7) . . ?
F00B B03V F007 110.5(6) . . ?
F00B B03V F00I 108.0(7) . . ?
C03D C03W C03O 118.1(7) . . ?
C03M C03X C03S 120.3(8) . . ?
F005 B03Y F004 107.7(7) . . ?
F005 B03Y F008 108.0(6) . . ?
F008 B03Y F004 108.6(6) . . ?
F00A B03Y F004 110.4(6) . . ?
F00A B03Y F005 110.2(6) . . ?
F00A B03Y F008 111.8(7) . . ?
F009 B03Z F00E 108.1(6) . . ?
F009 B03Z F00H 111.0(7) . . ?
F00E B03Z F00H 108.5(7) . . ?
F00G B03Z F009 110.1(8) . . ?
F00G B03Z F00E 111.0(7) . . ?
F00G B03Z F00H 108.0(6) . . ?
F00D B041 F017 106.7(7) . . ?
F00F B041 F00D 110.8(8) . . ?
F00F B041 F017 108.9(7) . . ?
F00J B041 F00D 111.9(7) . . ?
F00J B041 F00F 111.8(7) . . ?
F00J B041 F017 106.6(8) . . ?
N042 C043 C044 177.1(14) . . ?
N045 C047 C046 172(3) . . ?
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 N00C 1.898(5) . ?
Fe01 N00K 2.008(5) . ?
Fe01 N00N 1.898(6) . ?
Fe01 N00P 1.960(6) . ?
Fe01 N00S 2.012(5) . ?
Fe01 N00X 1.972(6) . ?
Fe02 N00L 1.999(6) . ?
Fe02 N00M 1.976(6) . ?
Fe02 N00U 1.881(6) . ?
Fe02 N00Y 1.999(6) . ?
Fe02 N00Z 1.953(6) . ?
Fe02 N012 1.898(5) . ?
Fe03 N00O 2.111(5) . ?
Fe03 N00Q 2.106(6) . ?
Fe03 N00W 2.151(6) . ?
Fe03 N011 2.137(6) . ?
Fe03 N013 2.265(6) . ?
Fe03 N014 2.329(7) . ?
F004 B03Y 1.413(9) . ?
F005 B03Y 1.391(9) . ?
F006 B03V 1.395(10) . ?
F007 B03V 1.383(9) . ?
F008 B03Y 1.393(9) . ?
F009 B03Z 1.378(10) . ?
F00A B03Y 1.366(9) . ?
F00B B03V 1.365(8) . ?
N00C C01C 1.362(8) . ?
N00C C01E 1.358(7) . ?
F00D B041 1.397(10) . ?
F00E B03Z 1.393(10) . ?
F00F B041 1.368(11) . ?
F00G B03Z 1.377(10) . ?
F00H B03Z 1.395(10) . ?
F00I B03V 1.408(10) . ?
F00J B041 1.349(10) . ?
N00K C019 1.348(8) . ?
N00K C01J 1.351(9) . ?
N00L N00W 1.380(8) . ?
N00L C01F 1.369(8) . ?
N00M C02L 1.391(9) . ?
N00M C02X 1.346(9) . ?
N00N C01B 1.395(8) . ?
N00N C01G 1.351(9) . ?
N00O C023 1.342(8) . ?
N00O C02E 1.362(9) . ?
N00P N00V 1.362(8) . ?
N00P C01A 1.352(8) . ?
N00Q C01Q 1.365(9) . ?
N00Q C032 1.382(9) . ?
N00R C01H 1.353(9) . ?
N00R C01K 1.364(8) . ?
N00S N011 1.388(7) . ?
N00S C01D 1.348(8) . ?
N00T N00Z 1.361(7) . ?
N00T C028 1.365(8) . ?
N00U C021 1.414(9) . ?
N00U C02R 1.321(8) . ?
N00V C01M 1.385(8) . ?
N00W C01W 1.369(8) . ?
N00X C01Y 1.365(8) . ?
N00X C02G 1.356(8) . ?
N00Y C02K 1.379(8) . ?
N00Y C034 1.365(8) . ?
N00Z C01X 1.345(8) . ?
N010 C018 1.367(8) . ?
N010 C026 1.342(9) . ?
N011 C02M 1.393(8) . ?
N012 C01S 1.329(9) . ?
N012 C02F 1.371(8) . ?
N013 C02V 1.348(8) . ?
N013 C03O 1.330(9) . ?
N014 C02Q 1.351(8) . ?
N014 C03G 1.351(9) . ?
N015 C01L 1.130(9) . ?
N016 C01T 1.331(9) . ?
N016 C03U 1.355(9) . ?
F017 B041 1.400(11) . ?
C018 C028 1.477(9) . ?
C018 C02S 1.366(9) . ?
C019 C01V 1.399(9) . ?
C01A C01B 1.462(10) . ?
C01A C01P 1.394(9) . ?
C01B C01N 1.392(9) . ?
C01C C01J 1.484(8) . ?
C01C C01R 1.393(9) . ?
C01D C01E 1.470(9) . ?
C01D C02B 1.352(9) . ?
C01E C01Z 1.369(9) . ?
C01F C024 1.375(9) . ?
C01F C02F 1.419(10) . ?
C01G C01U 1.384(9) . ?
C01G C01Y 1.458(9) . ?
C01H C01T 1.517(9) . ?
C01H C025 1.388(9) . ?
N01I C029 1.350(9) . ?
N01I C03Q 1.348(8) . ?
C01J C01O 1.402(9) . ?
C01K C01M 1.436(9) . ?
C01K C02I 1.379(9) . ?
C01L C03H 1.464(10) . ?
C01M C01P 1.379(9) . ?
C01N C02A 1.391(10) . ?
C01O C02P 1.404(9) . ?
C01Q C01W 1.466(10) . ?
C01Q C02U 1.364(9) . ?
C01R C022 1.402(8) . ?
C01S C02K 1.462(9) . ?
C01S C02T 1.393(10) . ?
C01T C020 1.412(10) . ?
C01U C02A 1.376(9) . ?
C01V C02P 1.388(10) . ?
C01W C024 1.388(9) . ?
C01X C021 1.457(10) . ?
C01X C031 1.406(10) . ?
C01Y C02J 1.405(9) . ?
C01Z C022 1.387(9) . ?
C020 C027 1.389(9) . ?
C021 C03B 1.377(9) . ?
C023 C02V 1.525(10) . ?
C023 C02Z 1.397(9) . ?
C025 C037 1.398(9) . ?
C026 C029 1.490(9) . ?
C026 C03F 1.406(9) . ?
C027 C03I 1.409(10) . ?
C028 C031 1.371(9) . ?
C029 C03S 1.364(10) . ?
C02B C02M 1.380(9) . ?
C02C C02H 1.380(10) . ?
C02C C02T 1.390(10) . ?
C02D C02G 1.425(10) . ?
C02D C02O 1.355(10) . ?
C02E C02M 1.457(9) . ?
C02E C030 1.398(9) . ?
C02F C02H 1.426(10) . ?
C02I C037 1.406(10) . ?
C02J C02O 1.380(9) . ?
C02K C02Y 1.397(10) . ?
C02L C02R 1.473(10) . ?
C02L C03J 1.387(10) . ?
C02N C02V 1.372(9) . ?
C02N C03D 1.389(9) . ?
C02Q C02W 1.382(10) . ?
C02Q C032 1.480(10) . ?
C02R C03T 1.382(9) . ?
C02S C035 1.400(9) . ?
C02U C039 1.410(10) . ?
C02W C03C 1.372(10) . ?
C02X C03R 1.381(10) . ?
C02Y C03L 1.398(10) . ?
C02Z C033 1.366(10) . ?
C030 C033 1.400(10) . ?
C032 C036 1.370(9) . ?
C034 C03A 1.392(10) . ?
C035 C03F 1.383(9) . ?
C036 C039 1.409(10) . ?
N038 C03N 1.122(10) . ?
C03A C03L 1.371(11) . ?
C03B C03K 1.374(11) . ?
C03C C03E 1.422(10) . ?
C03D C03W 1.370(9) . ?
C03E C03G 1.385(10) . ?
C03I C03U 1.386(11) . ?
C03J C03P 1.377(11) . ?
C03K C03T 1.382(11) . ?
C03M C03Q 1.378(11) . ?
C03M C03X 1.361(11) . ?
C03N C040 1.441(12) . ?
C03O C03W 1.422(10) . ?
C03P C03R 1.395(11) . ?
C03S C03X 1.375(10) . ?
N042 C043 1.15(2) . ?
C043 C044 1.501(18) . ?
N045 C047 1.147(16) . ?
C046 C047 1.352(16) . ?
