#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709898.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_7709898
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 0.850
_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  0.3737
_diffrn_reflns_av_unetI/netI     0.9987
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.850
_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       -30
_diffrn_reflns_number            144182
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.810
_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         1.188
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0119(10)
_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   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.3613
_refine_ls_R_factor_gt           0.0937
_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)+(0.1752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7582
_reflns_number_total             17713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_600ps_CCDC1
_cod_original_formula_sum        'C100 H74 B4 F16 Fe2.90 N28'
_cod_database_code               7709898
_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 0.66576(7) 0.58180(7) 0.85159(4) 0.0527(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75266(7) 0.42052(7) 0.62465(4) 0.0558(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90281(7) 0.69635(7) 0.73376(4) 0.0496(3) Uani 0.9 1 d . . P . .
F004 F 0.8659(3) 0.9511(3) 0.56826(16) 0.0705(11) Uani 1 1 d . . . . .
F005 F 0.8316(3) 0.9746(3) 0.47729(16) 0.0727(11) Uani 1 1 d . . . . .
F006 F 0.3846(4) 0.7312(3) 0.6394(2) 0.0862(13) Uani 1 1 d . . . . .
F007 F 0.2792(4) 0.7005(4) 0.55779(17) 0.0855(14) Uani 1 1 d . . . . .
F008 F 0.7082(3) 0.8892(3) 0.52380(19) 0.0829(13) Uani 1 1 d . . . . .
F009 F 0.8321(4) 0.1065(4) 0.8473(2) 0.0938(15) Uani 1 1 d . . . . .
F00A F 0.8292(4) 0.8250(3) 0.5043(2) 0.0885(14) Uani 1 1 d . . . . .
F00B F 0.4103(3) 0.6408(4) 0.5672(2) 0.0924(15) Uani 1 1 d . . . . .
N00C N 0.6636(4) 0.4680(4) 0.8886(2) 0.0524(13) Uani 1 1 d . . . . .
F00D F 1.4256(4) 0.8240(4) 0.8709(2) 0.0979(16) Uani 1 1 d . . . . .
F00E F 0.9441(4) 0.1089(4) 0.9206(2) 0.1038(18) Uani 1 1 d . . . . .
F00F F 1.2707(3) 0.7660(4) 0.9000(3) 0.0992(16) Uani 1 1 d . . . . .
F00G F 0.8040(4) 0.1531(4) 0.9324(2) 0.1021(17) Uani 1 1 d . . . . .
F00H F 0.9294(4) 0.2503(4) 0.8903(2) 0.0960(15) Uani 1 1 d . . . . .
F00I F 0.2828(4) 0.5821(4) 0.6172(2) 0.0914(14) Uani 1 1 d . . . . .
F00J F 1.3457(4) 0.9273(3) 0.9006(2) 0.0929(15) Uani 1 1 d . . . . .
N00K N 0.5409(4) 0.5633(4) 0.8897(2) 0.0567(14) Uani 1 1 d . . . . .
N00L N 0.7243(4) 0.5435(4) 0.6457(2) 0.0589(15) Uani 1 1 d . . . . .
N00M N 0.8299(4) 0.4926(4) 0.5679(2) 0.0560(14) Uani 1 1 d . . . . .
N00N N 0.6591(4) 0.6972(4) 0.8186(2) 0.0503(13) Uani 1 1 d . . . . .
N00O N 1.0315(4) 0.6503(4) 0.7463(2) 0.0623(15) Uani 1 1 d . . . . .
N00P N 0.5780(4) 0.5277(4) 0.7833(2) 0.0583(15) Uani 1 1 d . . . . .
N00Q N 0.8350(5) 0.8066(4) 0.7226(3) 0.0663(16) Uani 1 1 d . . . . .
N00R N 0.4370(4) 0.2847(4) 0.6757(2) 0.0541(14) Uani 1 1 d . . . . .
N00S N 0.7898(4) 0.5573(4) 0.8276(2) 0.0533(13) Uani 1 1 d . . . . .
N00T N 0.6422(4) 0.3139(4) 0.7197(2) 0.0592(15) Uani 1 1 d . . . . .
H00T H 0.580292 0.312639 0.708034 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8857(4) 0.4384(4) 0.6574(3) 0.0615(15) Uani 1 1 d . . . . .
N00V N 0.5260(4) 0.4389(4) 0.7581(2) 0.0533(14) Uani 1 1 d . . . . .
H00V H 0.532752 0.383872 0.769476 0.064 Uiso 1 1 calc R . . . .
N00W N 0.7767(4) 0.6312(4) 0.6724(2) 0.0607(15) Uani 1 1 d . . . . .
N00X N 0.7545(4) 0.6788(4) 0.9075(2) 0.0545(14) Uani 1 1 d . . . . .
N00Y N 0.7342(4) 0.2900(4) 0.5890(2) 0.0575(14) Uani 1 1 d . . . . .
N00Z N 0.7245(4) 0.3586(4) 0.6941(2) 0.0577(14) Uani 1 1 d . . . . .
N010 N 0.5131(4) 0.2556(4) 0.8031(2) 0.0575(14) Uani 1 1 d . . . . .
N011 N 0.8708(4) 0.6036(4) 0.8006(2) 0.0570(14) Uani 1 1 d . . . . .
N012 N 0.6203(4) 0.3922(4) 0.5879(2) 0.0519(13) Uani 1 1 d . . . . .
N013 N 1.0012(4) 0.7578(5) 0.6677(3) 0.0649(16) Uani 1 1 d . . . . .
N014 N 0.9928(5) 0.8243(4) 0.7954(3) 0.0642(16) Uani 1 1 d . . . . .
N015 N 1.1167(5) 0.4914(5) 0.9606(3) 0.0687(17) Uani 1 1 d . . . . .
N016 N 0.5072(5) 0.1311(5) 0.6763(3) 0.0707(17) Uani 1 1 d . . . . .
F017 F 1.4079(4) 0.8409(5) 0.9605(2) 0.1076(17) Uani 1 1 d . . . . .
C018 C 0.5918(5) 0.2206(5) 0.8000(2) 0.0494(15) Uani 1 1 d . . . . .
C019 C 0.4834(5) 0.6224(5) 0.8884(3) 0.0583(17) Uani 1 1 d . . . . .
H019 H 0.505376 0.682856 0.872053 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5440(5) 0.5894(5) 0.7524(2) 0.0513(16) Uani 1 1 d . . . . .
C01B C 0.5891(5) 0.6894(5) 0.7725(3) 0.0501(16) Uani 1 1 d . . . . .
C01C C 0.5848(5) 0.4239(5) 0.9179(3) 0.0554(17) Uani 1 1 d . . . . .
C01D C 0.8162(5) 0.4880(6) 0.8561(3) 0.0587(18) Uani 1 1 d . . . . .
C01E C 0.7409(5) 0.4297(5) 0.8886(3) 0.0517(16) Uani 1 1 d . . . . .
C01F C 0.6385(5) 0.5527(5) 0.6162(3) 0.0566(17) Uani 1 1 d . . . . .
C01G C 0.7078(5) 0.7833(5) 0.8461(3) 0.0530(16) Uani 1 1 d . . . . .
C01H C 0.3767(5) 0.2022(5) 0.6468(3) 0.0551(17) Uani 1 1 d . . . . .
N01I N 0.3590(5) 0.3284(5) 0.8098(2) 0.0701(17) Uani 1 1 d . . . . .
C01J C 0.5138(5) 0.4805(5) 0.9160(3) 0.0565(17) Uani 1 1 d . . . . .
C01K C 0.3983(5) 0.3599(5) 0.6790(3) 0.0525(16) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5629(6) 0.9630(3) 0.0603(18) Uani 1 1 d . . . . .
C01M C 0.4618(5) 0.4463(5) 0.7129(3) 0.0577(18) Uani 1 1 d . . . . .
C01N C 0.5701(5) 0.7725(6) 0.7533(3) 0.0608(18) Uani 1 1 d . . . . .
H01N H 0.522729 0.768567 0.721663 0.073 Uiso 1 1 calc R . . . .
C01O C 0.4219(5) 0.4495(5) 0.9396(3) 0.0600(18) Uani 1 1 d . . . . .
H01O H 0.402325 0.389748 0.956915 0.072 Uiso 1 1 calc R . . . .
C01P C 0.4717(5) 0.5424(5) 0.7083(3) 0.0536(16) Uani 1 1 d . . . . .
H01P H 0.437304 0.570933 0.681329 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.7614(6) 0.7935(6) 0.6797(3) 0.064(2) Uani 1 1 d . . . . .
C01R C 0.5815(5) 0.3411(5) 0.9455(3) 0.0545(16) Uani 1 1 d . . . . .
H01R H 0.526357 0.310919 0.965066 0.065 Uiso 1 1 calc R . . . .
C01S C 0.5757(5) 0.3089(5) 0.5595(3) 0.0573(17) Uani 1 1 d . . . . .
C01T C 0.4211(5) 0.1194(5) 0.6440(3) 0.0556(17) Uani 1 1 d . . . . .
C01U C 0.6905(5) 0.8664(5) 0.8279(3) 0.0570(17) Uani 1 1 d . . . . .
H01U H 0.725543 0.926890 0.847151 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3928(5) 0.5973(5) 0.9105(3) 0.0601(18) Uani 1 1 d . . . . .
H01V H 0.352264 0.639235 0.908104 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7231(6) 0.6932(5) 0.6569(3) 0.0571(19) Uani 1 1 d . . . . .
C01X C 0.8019(6) 0.3432(6) 0.7266(3) 0.066(2) Uani 1 1 d . . . . .
C01Y C 0.7703(5) 0.7731(5) 0.8956(3) 0.0530(16) Uani 1 1 d . . . . .
C01Z C 0.7412(5) 0.3469(5) 0.9154(3) 0.0561(17) Uani 1 1 d . . . . .
H01Z H 0.795326 0.320815 0.914219 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3724(6) 0.0362(5) 0.6084(3) 0.0610(18) Uani 1 1 d . . . . .
H020 H 0.312226 0.031722 0.585114 0.073 Uiso 1 1 calc R . . . .
C021 C 0.8999(5) 0.3899(5) 0.7057(3) 0.0607(18) Uani 1 1 d . . . . .
C022 C 0.6608(5) 0.3028(5) 0.9439(3) 0.0557(16) Uani 1 1 d . . . . .
H022 H 0.659944 0.245829 0.962639 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1138(5) 0.6906(5) 0.7212(3) 0.0574(17) Uani 1 1 d . . . . .
C024 C 0.6358(5) 0.6464(5) 0.6225(3) 0.0540(16) Uani 1 1 d . . . . .
H024 H 0.585636 0.672826 0.606894 0.065 Uiso 1 1 calc R . . . .
C025 C 0.2809(5) 0.1919(6) 0.6216(3) 0.0656(19) Uani 1 1 d . . . . .
H025 H 0.240342 0.132713 0.602809 0.079 Uiso 1 1 calc R . . . .
C026 C 0.4365(5) 0.2068(5) 0.8315(3) 0.0581(17) Uani 1 1 d . . . . .
C027 C 0.4149(5) -0.0395(6) 0.6082(3) 0.0642(19) Uani 1 1 d . . . . .
H027 H 0.383195 -0.097625 0.585938 0.077 Uiso 1 1 calc R . . . .
C028 C 0.6686(5) 0.2719(5) 0.7654(3) 0.0569(17) Uani 1 1 d . . . . .
C029 C 0.3507(5) 0.2449(5) 0.8333(3) 0.0596(17) Uani 1 1 d . . . . .
C02A C 0.6220(5) 0.8626(5) 0.7814(3) 0.0586(18) Uani 1 1 d . . . . .
H02A H 0.610418 0.920193 0.768835 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9118(5) 0.4861(5) 0.8502(2) 0.0513(16) Uani 1 1 d . . . . .
H02B H 0.946759 0.444658 0.866225 0.062 Uiso 1 1 calc R . . . .
C02C C 0.4299(6) 0.3572(6) 0.5333(3) 0.070(2) Uani 1 1 d . . . . .
H02C H 0.363748 0.344276 0.514739 0.084 Uiso 1 1 calc R . . . .
C02D C 0.8759(5) 0.7370(6) 0.9899(3) 0.0602(18) Uani 1 1 d . . . . .
H02D H 0.911451 0.722856 1.022450 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0396(5) 0.5975(6) 0.7903(3) 0.0613(18) Uani 1 1 d . . . . .
C02F C 0.5758(5) 0.4648(5) 0.5875(3) 0.0557(17) Uani 1 1 d . . . . .
C02G C 0.8058(6) 0.6608(6) 0.9555(3) 0.065(2) Uani 1 1 d . . . . .
H02G H 0.793916 0.595933 0.965831 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4782(6) 0.4469(5) 0.5602(3) 0.0630(19) Uani 1 1 d . . . . .
H02H H 0.445857 0.495687 0.560231 0.076 Uiso 1 1 calc R . . . .
C02I C 0.3046(5) 0.3568(5) 0.6536(3) 0.0572(17) Uani 1 1 d . . . . .
H02I H 0.281604 0.411787 0.656062 0.069 Uiso 1 1 calc R . . . .
C02J C 0.8405(5) 0.8490(5) 0.9290(3) 0.0596(17) Uani 1 1 d . . . . .
H02J H 0.852368 0.913887 0.918749 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6388(5) 0.2452(5) 0.5610(3) 0.0600(18) Uani 1 1 d . . . . .
C02L C 0.9333(5) 0.5220(5) 0.5806(3) 0.0626(19) Uani 1 1 d . . . . .
C02M C 0.9438(5) 0.5587(6) 0.8156(3) 0.0614(19) Uani 1 1 d . . . . .
C02N C 1.1664(6) 0.7852(5) 0.6362(3) 0.0606(18) Uani 1 1 d . . . . .
H02N H 1.231842 0.778597 0.642505 0.073 Uiso 1 1 calc R . . . .
C02O C 0.8919(5) 0.8301(6) 0.9763(3) 0.0636(19) Uani 1 1 d . . . . .
H02O H 0.938186 0.881616 0.999208 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3613(5) 0.5104(6) 0.9364(3) 0.0628(18) Uani 1 1 d . . . . .
H02P H 0.299279 0.492668 0.951616 0.075 Uiso 1 1 calc R . . . .
C02Q C 0.9604(6) 0.9042(6) 0.7931(3) 0.067(2) Uani 1 1 d . . . . .
C02R C 0.9651(5) 0.4811(6) 0.6317(3) 0.0645(19) Uani 1 1 d . . . . .
C02S C 0.6019(5) 0.1409(5) 0.8284(3) 0.0607(18) Uani 1 1 d . . . . .
H02S H 0.659755 0.120317 0.827180 0.073 Uiso 1 1 calc R . . . .
C02T C 0.4773(6) 0.2855(6) 0.5330(3) 0.068(2) Uani 1 1 d . . . . .
H02T H 0.443998 0.223115 0.515590 0.082 Uiso 1 1 calc R . . . .
C02U C 0.7306(6) 0.8695(5) 0.6595(3) 0.0611(18) Uani 1 1 d . . . . .
H02U H 0.677301 0.858068 0.630236 0.073 Uiso 1 1 calc R . . . .
C02V C 1.0948(5) 0.7484(5) 0.6727(3) 0.0621(19) Uani 1 1 d . . . . .
C02W C 0.9974(6) 0.9819(6) 0.8325(3) 0.068(2) Uani 1 1 d . . . . .
H02W H 0.972701 1.035931 0.829559 0.081 Uiso 1 1 calc R . . . .
C02X C 0.7933(6) 0.5245(5) 0.5211(3) 0.0635(19) Uani 1 1 d . . . . .
H02X H 0.722621 0.502782 0.510754 0.076 Uiso 1 1 calc R . . . .
C02Y C 0.6110(6) 0.1504(5) 0.5385(3) 0.067(2) Uani 1 1 d . . . . .
H02Y H 0.544419 0.120313 0.521216 0.081 Uiso 1 1 calc R . . . .
C02Z C 1.2059(5) 0.6782(5) 0.7387(3) 0.0613(18) Uani 1 1 d . . . . .
H02Z H 1.262398 0.705800 0.719567 0.074 Uiso 1 1 calc R . . . .
C030 C 1.1312(5) 0.5840(6) 0.8105(3) 0.0652(19) Uani 1 1 d . . . . .
H030 H 1.135795 0.547029 0.841891 0.078 Uiso 1 1 calc R . . . .
C031 C 0.7704(5) 0.2880(5) 0.7711(3) 0.0575(17) Uani 1 1 d . . . . .
H031 H 0.810237 0.266619 0.798921 0.069 Uiso 1 1 calc R . . . .
C032 C 0.8815(5) 0.8999(5) 0.7458(3) 0.0595(18) Uani 1 1 d . . . . .
C033 C 1.2145(5) 0.6250(6) 0.7843(3) 0.067(2) Uani 1 1 d . . . . .
H033 H 1.277402 0.616802 0.797389 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8020(6) 0.2395(5) 0.5909(3) 0.0620(18) Uani 1 1 d . . . . .
H034 H 0.868070 0.268713 0.609058 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5252(5) 0.0929(5) 0.8583(3) 0.0621(18) Uani 1 1 d . . . . .
H035 H 0.529175 0.037758 0.877587 0.075 Uiso 1 1 calc R . . . .
C036 C 0.8512(6) 0.9768(6) 0.7300(4) 0.075(2) Uani 1 1 d . . . . .
H036 H 0.877670 1.037862 0.749946 0.089 Uiso 1 1 calc R . . . .
C037 C 0.2454(5) 0.2735(6) 0.6249(3) 0.0638(19) Uani 1 1 d . . . . .
H037 H 0.180792 0.270264 0.607141 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6355(5) 0.7817(6) 1.0029(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7785(6) 0.9630(6) 0.6826(3) 0.071(2) Uani 1 1 d . . . . .
H039 H 0.762917 1.016819 0.666845 0.085 Uiso 1 1 calc R . . . .
C03A C 0.7762(7) 0.1458(6) 0.5668(3) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.825360 0.112950 0.567847 0.087 Uiso 1 1 calc R . . . .
C03B C 0.9920(6) 0.3834(6) 0.7245(3) 0.073(2) Uani 1 1 d . . . . .
H03B H 1.000107 0.347705 0.755958 0.087 Uiso 1 1 calc R . . . .
C03C C 1.0693(6) 0.9813(6) 0.8758(3) 0.070(2) Uani 1 1 d . . . . .
H03C H 1.094257 1.034217 0.902564 0.084 Uiso 1 1 calc R . . . .
C03D C 1.1387(5) 0.8313(6) 0.5908(3) 0.066(2) Uani 1 1 d . . . . .
H03D H 1.184392 0.856710 0.564851 0.079 Uiso 1 1 calc R . . . .
C03E C 1.1052(6) 0.8999(6) 0.8794(3) 0.072(2) Uani 1 1 d . . . . .
H03E H 1.154433 0.895795 0.908380 0.086 Uiso 1 1 calc R . . . .
C03F C 0.4423(6) 0.1259(5) 0.8599(3) 0.067(2) Uani 1 1 d . . . . .
H03F H 0.389493 0.093202 0.880419 0.080 Uiso 1 1 calc R . . . .
C03G C 1.0638(6) 0.8260(6) 0.8377(3) 0.070(2) Uani 1 1 d . . . . .
H03G H 1.088277 0.771763 0.839410 0.084 Uiso 1 1 calc R . . . .
C03H C 1.0822(6) 0.6547(6) 0.9645(3) 0.072(2) Uani 1 1 d . . . . .
H03H H 1.024511 0.652183 0.937388 0.108 Uiso 1 1 calc GR . . . .
H03N H 1.141635 0.705332 0.955609 0.108 Uiso 1 1 calc GR . . . .
H03V H 1.067568 0.669326 1.001666 0.108 Uiso 1 1 calc GR . . . .
C03I C 0.5062(6) -0.0265(6) 0.6421(3) 0.073(2) Uani 1 1 d . . . . .
H03I H 0.537870 -0.075858 0.643048 0.087 Uiso 1 1 calc R . . . .
C03J C 0.9971(6) 0.5865(6) 0.5486(3) 0.073(2) Uani 1 1 d . . . . .
H03J H 1.067691 0.608143 0.559136 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4287(6) 0.6977(3) 0.074(2) Uani 1 1 d . . . . .
H03K H 1.138854 0.425887 0.711491 0.088 Uiso 1 1 calc R . . . .
C03L C 0.6803(7) 0.1003(6) 0.5416(3) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.662281 0.035535 0.526501 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1979(6) 0.3262(6) 0.8347(3) 0.071(2) Uani 1 1 d . . . . .
H03M H 0.146276 0.355970 0.834521 0.085 Uiso 1 1 calc R . . . .
C03N C 0.6370(6) 0.8557(8) 0.9917(4) 0.079(2) Uani 1 1 d . . . . .
C03O C 0.9771(6) 0.8014(6) 0.6235(3) 0.074(2) Uani 1 1 d . . . . .
H03O H 0.911244 0.807255 0.618059 0.089 Uiso 1 1 calc R . . . .
C03P C 0.9560(7) 0.6173(6) 0.5023(4) 0.079(2) Uani 1 1 d . . . . .
H03P H 0.998159 0.660225 0.479790 0.095 Uiso 1 1 calc R . . . .
C03Q C 0.2835(6) 0.3673(7) 0.8108(3) 0.080(2) Uani 1 1 d . . . . .
H03Q H 0.290098 0.426893 0.793887 0.096 Uiso 1 1 calc R . . . .
C03R C 0.8513(6) 0.5860(6) 0.4877(3) 0.072(2) Uani 1 1 d . . . . .
H03R H 0.821701 0.607117 0.455361 0.086 Uiso 1 1 calc R . . . .
C03S C 0.2659(6) 0.1993(6) 0.8582(4) 0.092(3) Uani 1 1 d . . . . .
H03S H 0.260365 0.139605 0.874819 0.110 Uiso 1 1 calc R . . . .
C03T C 1.0616(5) 0.4796(6) 0.6496(3) 0.069(2) Uani 1 1 d . . . . .
H03T H 1.117040 0.511191 0.630574 0.083 Uiso 1 1 calc R . . . .
C03U C 0.5490(6) 0.0587(6) 0.6740(3) 0.073(2) Uani 1 1 d . . . . .
H03U H 0.611816 0.067189 0.695635 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3397(7) 0.6645(6) 0.5938(4) 0.062(2) Uani 1 1 d . . . . .
C03W C 1.0423(5) 0.8394(6) 0.5844(4) 0.077(2) Uani 1 1 d . . . . .
H03W H 1.020725 0.870410 0.553649 0.093 Uiso 1 1 calc R . . . .
C03X C 0.1899(6) 0.2404(7) 0.8587(4) 0.087(3) Uani 1 1 d . . . . .
H03X H 0.131809 0.209238 0.875808 0.104 Uiso 1 1 calc R . . . .
B03Y B 0.8074(7) 0.9068(7) 0.5184(4) 0.064(2) Uani 1 1 d . . . . .
B03Z B 0.8781(8) 0.1550(7) 0.8978(4) 0.071(2) Uani 1 1 d . . . . .
C040 C 0.6381(7) 0.9514(6) 0.9756(4) 0.091(3) Uani 1 1 d . . . . .
H04A H 0.598922 0.946337 0.939231 0.136 Uiso 1 1 calc GR . . . .
H04B H 0.707557 0.991377 0.973799 0.136 Uiso 1 1 calc GR . . . .
H04C H 0.608449 0.981282 1.003014 0.136 Uiso 1 1 calc GR . . . .
B041 B 1.3603(7) 0.8402(7) 0.9081(4) 0.070(2) Uani 1 1 d . . . . .
N042 N 1.2052(10) 1.0005(14) 0.7504(6) 0.210(8) Uani 1 1 d . . . . .
C043 C 1.2693(11) 0.9667(11) 0.7530(5) 0.123(5) Uani 1 1 d . . . . .
C044 C 1.3551(10) 0.9286(10) 0.7568(5) 0.140(5) Uani 1 1 d . . . . .
H04D H 1.349837 0.886711 0.723721 0.209 Uiso 1 1 calc GR . . . .
H04E H 1.354936 0.891075 0.789798 0.209 Uiso 1 1 calc GR . . . .
H04F H 1.417705 0.982457 0.759435 0.209 Uiso 1 1 calc GR . . . .
N045 N 0.9926(9) 1.1964(10) 0.6483(11) 0.293(13) Uani 1 1 d . . . . .
C046 C 1.0570(9) 1.0531(9) 0.6511(7) 0.181(7) Uani 1 1 d . . . . .
H04G H 1.097060 1.058052 0.620101 0.272 Uiso 1 1 calc GR . . . .
H04H H 1.000728 0.992926 0.646008 0.272 Uiso 1 1 calc GR . . . .
H04I H 1.099344 1.052883 0.685849 0.272 Uiso 1 1 calc GR . . . .
C047 C 1.0205(8) 1.1309(10) 0.6531(7) 0.143(5) 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 80.0(2) . . ?
N00C Fe01 N00N 174.8(2) . . ?
N00C Fe01 N00P 101.2(2) . . ?
N00C Fe01 N00S 79.6(2) . . ?
N00C Fe01 N00X 99.2(2) . . ?
N00K Fe01 N00S 159.6(2) . . ?
N00N Fe01 N00K 94.9(2) . . ?
N00N Fe01 N00P 79.7(2) . . ?
N00N Fe01 N00S 105.5(2) . . ?
N00N Fe01 N00X 79.9(2) . . ?
N00P Fe01 N00K 88.0(2) . . ?
N00P Fe01 N00S 96.0(2) . . ?
N00P Fe01 N00X 159.6(2) . . ?
N00X Fe01 N00K 95.0(2) . . ?
N00X Fe01 N00S 88.2(2) . . ?
N00M Fe02 N00L 87.2(2) . . ?
N00M Fe02 N00Y 95.0(2) . . ?
N00U Fe02 N00L 104.6(3) . . ?
N00U Fe02 N00M 79.2(3) . . ?
N00U Fe02 N00Y 95.2(3) . . ?
N00U Fe02 N00Z 80.5(2) . . ?
N00U Fe02 N012 174.5(2) . . ?
N00Y Fe02 N00L 160.2(3) . . ?
N00Z Fe02 N00L 96.4(2) . . ?
N00Z Fe02 N00M 159.6(2) . . ?
N00Z Fe02 N00Y 88.4(2) . . ?
N012 Fe02 N00L 80.8(2) . . ?
N012 Fe02 N00M 100.1(2) . . ?
N012 Fe02 N00Y 79.4(2) . . ?
N012 Fe02 N00Z 100.3(2) . . ?
N00O Fe03 N00Q 151.0(3) . . ?
N00O Fe03 N00W 124.1(2) . . ?
N00O Fe03 N011 77.7(2) . . ?
N00O Fe03 N013 72.3(2) . . ?
N00O Fe03 N014 85.0(2) . . ?
N00Q Fe03 N00W 77.1(2) . . ?
N00Q Fe03 N011 120.1(2) . . ?
N00Q Fe03 N013 89.1(2) . . ?
N00Q Fe03 N014 72.9(2) . . ?
N00W Fe03 N013 91.3(2) . . ?
N00W Fe03 N014 149.9(2) . . ?
N011 Fe03 N00W 102.3(2) . . ?
N011 Fe03 N013 149.7(2) . . ?
N011 Fe03 N014 90.4(2) . . ?
N013 Fe03 N014 91.0(2) . . ?
C01C N00C Fe01 120.5(4) . . ?
C01E N00C Fe01 121.0(4) . . ?
C01E N00C C01C 118.5(6) . . ?
C019 N00K Fe01 126.3(5) . . ?
C019 N00K C01J 119.7(6) . . ?
C01J N00K Fe01 114.0(4) . . ?
N00W N00L Fe02 137.0(4) . . ?
N00W N00L C01F 108.2(6) . . ?
C01F N00L Fe02 112.9(5) . . ?
C02L N00M Fe02 115.8(5) . . ?
C02X N00M Fe02 127.3(5) . . ?
C02X N00M C02L 116.5(6) . . ?
C01B N00N Fe01 118.1(4) . . ?
C01G N00N Fe01 119.0(5) . . ?
C01G N00N C01B 121.7(6) . . ?
C023 N00O Fe03 121.9(5) . . ?
C023 N00O C02E 118.8(6) . . ?
C02E N00O Fe03 117.2(4) . . ?
N00V N00P Fe01 138.7(4) . . ?
C01A N00P Fe01 117.0(5) . . ?
C01A N00P N00V 103.6(6) . . ?
C01Q N00Q Fe03 117.4(5) . . ?
C01Q N00Q C032 118.3(7) . . ?
C032 N00Q Fe03 121.5(5) . . ?
C01K N00R C01H 116.6(6) . . ?
N011 N00S Fe01 138.8(4) . . ?
C01D N00S Fe01 112.7(4) . . ?
C01D N00S N011 106.3(5) . . ?
C028 N00T N00Z 110.8(6) . . ?
C021 N00U Fe02 118.2(5) . . ?
C02R N00U Fe02 122.0(5) . . ?
C02R N00U C021 118.8(6) . . ?
N00P N00V C01M 111.6(5) . . ?
N00L N00W Fe03 141.0(5) . . ?
N00L N00W C01W 105.9(6) . . ?
C01W N00W Fe03 112.8(5) . . ?
C01Y N00X Fe01 116.0(5) . . ?
C01Y N00X C02G 117.2(6) . . ?
C02G N00X Fe01 126.7(5) . . ?
C02K N00Y Fe02 114.8(4) . . ?
C034 N00Y Fe02 127.7(5) . . ?
C034 N00Y C02K 117.4(6) . . ?
N00T N00Z Fe02 137.7(5) . . ?
C01X N00Z Fe02 117.8(5) . . ?
C01X N00Z N00T 104.0(6) . . ?
C018 N010 C026 119.0(6) . . ?
N00S N011 Fe03 138.7(4) . . ?
N00S N011 C02M 105.7(5) . . ?
C02M N011 Fe03 114.0(4) . . ?
C01S N012 Fe02 121.1(5) . . ?
C01S N012 C02F 121.0(6) . . ?
C02F N012 Fe02 117.7(5) . . ?
C02V N013 Fe03 117.4(5) . . ?
C03O N013 Fe03 126.9(5) . . ?
C03O N013 C02V 115.7(6) . . ?
C02Q N014 Fe03 115.2(5) . . ?
C03G N014 Fe03 128.4(5) . . ?
C03G N014 C02Q 115.7(7) . . ?
C01T N016 C03U 117.1(7) . . ?
N010 C018 C028 116.7(6) . . ?
N010 C018 C02S 122.7(6) . . ?
C02S C018 C028 120.5(6) . . ?
N00K C019 C01V 121.5(7) . . ?
N00P C01A C01B 113.0(6) . . ?
N00P C01A C01P 112.8(6) . . ?
C01P C01A C01B 134.2(6) . . ?
N00N C01B C01A 110.9(5) . . ?
N00N C01B C01N 119.3(6) . . ?
C01N C01B C01A 129.7(7) . . ?
N00C C01C C01J 109.7(6) . . ?
C01R C01C N00C 121.7(6) . . ?
C01R C01C C01J 128.6(6) . . ?
N00S C01D C01E 115.7(5) . . ?
N00S C01D C02B 113.5(6) . . ?
C02B C01D C01E 130.8(6) . . ?
N00C C01E C01D 109.5(6) . . ?
N00C C01E C01Z 122.1(6) . . ?
C01Z C01E C01D 128.4(6) . . ?
N00L C01F C02F 113.5(6) . . ?
C024 C01F N00L 110.1(7) . . ?
C024 C01F C02F 136.4(7) . . ?
N00N C01G C01U 120.1(7) . . ?
N00N C01G C01Y 112.2(6) . . ?
C01U C01G C01Y 127.6(7) . . ?
N00R C01H C01T 115.7(6) . . ?
N00R C01H C025 123.7(6) . . ?
C025 C01H C01T 120.6(7) . . ?
C029 N01I C03Q 118.6(7) . . ?
N00K C01J C01C 115.5(6) . . ?
N00K C01J C01O 122.0(6) . . ?
C01O C01J C01C 122.5(6) . . ?
N00R C01K C01M 116.1(6) . . ?
N00R C01K C02I 123.4(6) . . ?
C02I C01K C01M 120.5(6) . . ?
N015 C01L C03H 178.2(8) . . ?
N00V C01M C01K 121.2(6) . . ?
C01P C01M N00V 107.4(7) . . ?
C01P C01M C01K 131.4(7) . . ?
C01B C01N C02A 119.1(7) . . ?
C02P C01O C01J 117.4(7) . . ?
C01M C01P C01A 104.6(6) . . ?
N00Q C01Q C01W 112.7(6) . . ?
N00Q C01Q C02U 121.9(8) . . ?
C02U C01Q C01W 125.3(7) . . ?
C01C C01R C022 118.5(6) . . ?
N012 C01S C02K 112.6(6) . . ?
N012 C01S C02T 122.1(7) . . ?
C02T C01S C02K 125.2(7) . . ?
N016 C01T C01H 115.9(7) . . ?
N016 C01T C020 123.5(6) . . ?
C020 C01T C01H 120.6(7) . . ?
C01G C01U C02A 120.5(7) . . ?
C019 C01V C02P 119.8(6) . . ?
N00W C01W C01Q 118.2(7) . . ?
N00W C01W C024 111.7(6) . . ?
C024 C01W C01Q 130.1(6) . . ?
N00Z C01X C021 111.7(7) . . ?
N00Z C01X C031 112.4(6) . . ?
C031 C01X C021 135.9(7) . . ?
N00X C01Y C01G 112.3(6) . . ?
N00X C01Y C02J 121.6(6) . . ?
C02J C01Y C01G 126.1(7) . . ?
C01E C01Z C022 118.6(6) . . ?
C027 C020 C01T 118.6(7) . . ?
N00U C021 C01X 110.5(6) . . ?
C03B C021 N00U 120.8(7) . . ?
C03B C021 C01X 128.5(7) . . ?
C01Z C022 C01R 120.6(6) . . ?
N00O C023 C02V 113.6(6) . . ?
N00O C023 C02Z 122.2(7) . . ?
C02Z C023 C02V 124.3(6) . . ?
C01F C024 C01W 104.1(6) . . ?
C01H C025 C037 117.3(7) . . ?
N010 C026 C029 118.1(6) . . ?
N010 C026 C03F 120.3(6) . . ?
C03F C026 C029 121.6(6) . . ?
C020 C027 C03I 117.7(7) . . ?
N00T C028 C018 120.2(6) . . ?
N00T C028 C031 109.0(6) . . ?
C031 C028 C018 130.9(6) . . ?
N01I C029 C026 115.9(6) . . ?
N01I C029 C03S 120.5(7) . . ?
C03S C029 C026 123.6(7) . . ?
C01U C02A C01N 119.4(7) . . ?
C02M C02B C01D 102.4(6) . . ?
C02H C02C C02T 120.6(8) . . ?
C02O C02D C02G 119.8(7) . . ?
N00O C02E C02M 113.9(6) . . ?
N00O C02E C030 121.6(7) . . ?
C030 C02E C02M 124.4(7) . . ?
N012 C02F C01F 113.3(6) . . ?
N012 C02F C02H 119.4(7) . . ?
C02H C02F C01F 127.3(7) . . ?
N00X C02G C02D 121.5(7) . . ?
C02C C02H C02F 119.0(7) . . ?
C037 C02I C01K 119.0(7) . . ?
C02O C02J C01Y 120.5(7) . . ?
N00Y C02K C01S 111.7(6) . . ?
C02Y C02K N00Y 121.8(7) . . ?
C02Y C02K C01S 126.4(7) . . ?
N00M C02L C02R 112.0(6) . . ?
N00M C02L C03J 122.2(7) . . ?
C03J C02L C02R 125.8(7) . . ?
N011 C02M C02E 115.0(7) . . ?
C02B C02M N011 112.1(6) . . ?
C02B C02M C02E 132.9(6) . . ?
C03D C02N C02V 118.1(6) . . ?
C02D C02O C02J 119.2(7) . . ?
C01V C02P C01O 119.4(6) . . ?
N014 C02Q C02W 122.1(8) . . ?
N014 C02Q C032 114.4(7) . . ?
C02W C02Q C032 123.5(7) . . ?
N00U C02R C02L 110.1(6) . . ?
N00U C02R C03T 123.3(7) . . ?
C03T C02R C02L 126.4(7) . . ?
C035 C02S C018 118.0(6) . . ?
C02C C02T C01S 117.5(7) . . ?
C01Q C02U C039 119.5(7) . . ?
N013 C02V C023 112.7(6) . . ?
N013 C02V C02N 124.5(7) . . ?
C02N C02V C023 122.8(6) . . ?
C03C C02W C02Q 120.9(7) . . ?
N00M C02X C03R 124.2(8) . . ?
C03L C02Y C02K 119.7(8) . . ?
C033 C02Z C023 119.0(7) . . ?
C033 C030 C02E 118.9(7) . . ?
C028 C031 C01X 103.8(6) . . ?
N00Q C032 C02Q 112.9(6) . . ?
C036 C032 N00Q 122.6(8) . . ?
C036 C032 C02Q 124.2(8) . . ?
C030 C033 C02Z 119.5(7) . . ?
N00Y C034 C03A 121.3(7) . . ?
C02S C035 C03F 119.6(7) . . ?
C032 C036 C039 118.0(8) . . ?
C02I C037 C025 119.8(7) . . ?
C02U C039 C036 119.0(7) . . ?
C03L C03A C034 120.9(7) . . ?
C021 C03B C03K 119.9(8) . . ?
C02W C03C C03E 118.6(8) . . ?
C02N C03D C03W 118.1(7) . . ?
C03G C03E C03C 116.2(8) . . ?
C035 C03F C026 120.2(7) . . ?
N014 C03G C03E 126.5(7) . . ?
C03U C03I C027 119.1(8) . . ?
C03P C03J C02L 118.6(8) . . ?
C03B C03K C03T 120.2(7) . . ?
C03A C03L C02Y 118.8(8) . . ?
C03X C03M C03Q 117.1(7) . . ?
N038 C03N C040 178.5(11) . . ?
N013 C03O C03W 124.2(7) . . ?
C03J C03P C03R 120.2(8) . . ?
N01I C03Q C03M 124.0(8) . . ?
C02X C03R C03P 118.2(8) . . ?
C03X C03S C029 119.9(8) . . ?
C02R C03T C03K 117.0(7) . . ?
N016 C03U C03I 124.0(8) . . ?
F007 B03V F006 110.7(6) . . ?
F007 B03V F00I 110.7(7) . . ?
F00B B03V F006 111.3(7) . . ?
F00B B03V F007 110.8(7) . . ?
F00B B03V F00I 108.5(6) . . ?
F00I B03V F006 104.5(6) . . ?
C03D C03W C03O 119.4(8) . . ?
C03M C03X C03S 120.0(8) . . ?
F004 B03Y F005 106.9(7) . . ?
F008 B03Y F004 109.6(6) . . ?
F008 B03Y F005 107.4(6) . . ?
F00A B03Y F004 110.3(6) . . ?
F00A B03Y F005 110.2(6) . . ?
F00A B03Y F008 112.3(7) . . ?
F009 B03Z F00G 109.0(8) . . ?
F00E B03Z F009 108.0(7) . . ?
F00E B03Z F00G 110.9(7) . . ?
F00E B03Z F00H 109.8(8) . . ?
F00H B03Z F009 110.6(7) . . ?
F00H B03Z F00G 108.5(7) . . ?
F00F B041 F00D 109.2(8) . . ?
F00J B041 F00D 110.2(7) . . ?
F00J B041 F00F 111.4(7) . . ?
F00J B041 F017 109.1(8) . . ?
F017 B041 F00D 106.5(7) . . ?
F017 B041 F00F 110.4(7) . . ?
N042 C043 C044 177.0(17) . . ?
N045 C047 C046 172(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 N00C 1.893(5) . ?
Fe01 N00K 2.021(5) . ?
Fe01 N00N 1.898(5) . ?
Fe01 N00P 1.952(6) . ?
Fe01 N00S 2.022(5) . ?
Fe01 N00X 1.967(6) . ?
Fe02 N00L 2.010(6) . ?
Fe02 N00M 1.969(5) . ?
Fe02 N00U 1.890(6) . ?
Fe02 N00Y 1.996(6) . ?
Fe02 N00Z 1.955(6) . ?
Fe02 N012 1.895(5) . ?
Fe03 N00O 2.105(6) . ?
Fe03 N00Q 2.105(6) . ?
Fe03 N00W 2.148(6) . ?
Fe03 N011 2.134(6) . ?
Fe03 N013 2.256(6) . ?
Fe03 N014 2.311(7) . ?
F004 B03Y 1.411(9) . ?
F005 B03Y 1.415(10) . ?
F006 B03V 1.413(10) . ?
F007 B03V 1.375(9) . ?
F008 B03Y 1.362(9) . ?
F009 B03Z 1.392(10) . ?
F00A B03Y 1.358(10) . ?
F00B B03V 1.362(9) . ?
N00C C01C 1.381(8) . ?
N00C C01E 1.362(8) . ?
F00D B041 1.418(10) . ?
F00E B03Z 1.378(10) . ?
F00F B041 1.379(10) . ?
F00G B03Z 1.403(10) . ?
F00H B03Z 1.379(11) . ?
F00I B03V 1.394(10) . ?
F00J B041 1.354(10) . ?
N00K C019 1.344(8) . ?
N00K C01J 1.346(9) . ?
N00L N00W 1.370(8) . ?
N00L C01F 1.380(9) . ?
N00M C02L 1.383(9) . ?
N00M C02X 1.349(9) . ?
N00N C01B 1.388(8) . ?
N00N C01G 1.350(9) . ?
N00O C023 1.346(8) . ?
N00O C02E 1.347(9) . ?
N00P N00V 1.367(8) . ?
N00P C01A 1.344(8) . ?
N00Q C01Q 1.355(9) . ?
N00Q C032 1.389(10) . ?
N00R C01H 1.365(9) . ?
N00R C01K 1.363(8) . ?
N00S N011 1.377(7) . ?
N00S C01D 1.353(8) . ?
N00T N00Z 1.367(8) . ?
N00T C028 1.349(8) . ?
N00U C021 1.411(9) . ?
N00U C02R 1.330(9) . ?
N00V C01M 1.374(8) . ?
N00W C01W 1.373(8) . ?
N00X C01Y 1.362(8) . ?
N00X C02G 1.379(9) . ?
N00Y C02K 1.393(9) . ?
N00Y C034 1.365(8) . ?
N00Z C01X 1.351(9) . ?
N010 C018 1.357(8) . ?
N010 C026 1.362(8) . ?
N011 C02M 1.395(8) . ?
N012 C01S 1.320(9) . ?
N012 C02F 1.378(8) . ?
N013 C02V 1.356(8) . ?
N013 C03O 1.325(9) . ?
N014 C02Q 1.369(9) . ?
N014 C03G 1.348(9) . ?
N015 C01L 1.127(9) . ?
N016 C01T 1.332(9) . ?
N016 C03U 1.353(9) . ?
F017 B041 1.375(11) . ?
C018 C028 1.472(9) . ?
C018 C02S 1.397(9) . ?
C019 C01V 1.385(9) . ?
C01A C01B 1.445(9) . ?
C01A C01P 1.400(9) . ?
C01B C01N 1.393(9) . ?
C01C C01J 1.470(9) . ?
C01C C01R 1.381(9) . ?
C01D C01E 1.460(9) . ?
C01D C02B 1.375(9) . ?
C01E C01Z 1.380(9) . ?
C01F C024 1.378(10) . ?
C01F C02F 1.428(10) . ?
C01G C01U 1.375(9) . ?
C01G C01Y 1.450(10) . ?
C01H C01T 1.515(9) . ?
C01H C025 1.382(10) . ?
N01I C029 1.329(9) . ?
N01I C03Q 1.346(9) . ?
C01J C01O 1.422(9) . ?
C01K C01M 1.472(10) . ?
C01K C02I 1.382(9) . ?
C01L C03H 1.435(10) . ?
C01M C01P 1.367(9) . ?
C01N C02A 1.409(10) . ?
C01O C02P 1.398(9) . ?
C01Q C01W 1.464(10) . ?
C01Q C02U 1.383(9) . ?
C01R C022 1.392(8) . ?
C01S C02K 1.461(10) . ?
C01S C02T 1.399(10) . ?
C01T C020 1.416(10) . ?
C01U C02A 1.392(9) . ?
C01V C02P 1.393(10) . ?
C01W C024 1.383(10) . ?
C01X C021 1.489(10) . ?
C01X C031 1.392(10) . ?
C01Y C02J 1.406(10) . ?
C01Z C022 1.386(9) . ?
C020 C027 1.400(10) . ?
C021 C03B 1.357(9) . ?
C023 C02V 1.509(10) . ?
C023 C02Z 1.384(9) . ?
C025 C037 1.421(10) . ?
C026 C029 1.475(9) . ?
C026 C03F 1.396(9) . ?
C027 C03I 1.409(10) . ?
C028 C031 1.369(9) . ?
C029 C03S 1.387(10) . ?
C02B C02M 1.363(10) . ?
C02C C02H 1.385(11) . ?
C02C C02T 1.395(11) . ?
C02D C02G 1.420(11) . ?
C02D C02O 1.357(10) . ?
C02E C02M 1.497(10) . ?
C02E C030 1.401(10) . ?
C02F C02H 1.404(10) . ?
C02I C037 1.368(10) . ?
C02J C02O 1.368(10) . ?
C02K C02Y 1.392(10) . ?
C02L C02R 1.474(10) . ?
C02L C03J 1.400(11) . ?
C02N C02V 1.405(9) . ?
C02N C03D 1.386(10) . ?
C02Q C02W 1.396(11) . ?
C02Q C032 1.496(11) . ?
C02R C03T 1.387(10) . ?
C02S C035 1.384(9) . ?
C02U C039 1.393(11) . ?
C02W C03C 1.381(10) . ?
C02X C03R 1.363(10) . ?
C02Y C03L 1.378(10) . ?
C02Z C033 1.382(10) . ?
C030 C033 1.374(10) . ?
C032 C036 1.360(10) . ?
C034 C03A 1.394(11) . ?
C035 C03F 1.391(9) . ?
C036 C039 1.423(11) . ?
N038 C03N 1.108(11) . ?
C03A C03L 1.376(11) . ?
C03B C03K 1.381(11) . ?
C03C C03E 1.418(11) . ?
C03D C03W 1.388(9) . ?
C03E C03G 1.401(11) . ?
C03I C03U 1.378(11) . ?
C03J C03P 1.357(11) . ?
C03K C03T 1.421(11) . ?
C03M C03Q 1.369(11) . ?
C03M C03X 1.367(11) . ?
C03N C040 1.448(12) . ?
C03O C03W 1.399(10) . ?
C03P C03R 1.406(11) . ?
C03S C03X 1.373(10) . ?
N042 C043 1.147(19) . ?
C043 C044 1.465(18) . ?
N045 C047 1.136(16) . ?
C046 C047 1.377(16) . ?
