#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709896.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_7709896
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 0.915
_diffrn_measured_fraction_theta_max 0.863
_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  0.3336
_diffrn_reflns_av_unetI/netI     0.5076
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.863
_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            170899
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         1.866
_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         1.240
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0105(9)
_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   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.0883
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8447
_reflns_number_total             18068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_200ps
_cod_original_formula_sum        'C100 H74 B4 F16 Fe2.90 N28'
_cod_database_code               7709896
_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(6) 0.58173(6) 0.85159(3) 0.0535(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75292(6) 0.42069(6) 0.62465(3) 0.0559(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90281(6) 0.69648(6) 0.73371(3) 0.0493(2) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9514(3) 0.56829(14) 0.0727(9) Uani 1 1 d . . . . .
F005 F 0.8319(3) 0.9749(3) 0.47750(14) 0.0724(9) Uani 1 1 d . . . . .
F006 F 0.3852(3) 0.7318(3) 0.63949(16) 0.0841(11) Uani 1 1 d . . . . .
F007 F 0.2786(3) 0.6992(3) 0.55804(14) 0.0863(12) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8888(3) 0.52376(16) 0.0801(10) Uani 1 1 d . . . . .
F009 F 0.8315(3) 0.1058(3) 0.84751(17) 0.0941(13) Uani 1 1 d . . . . .
F00A F 0.8290(3) 0.8247(3) 0.50393(17) 0.0949(13) Uani 1 1 d . . . . .
F00B F 0.4102(3) 0.6399(3) 0.56703(16) 0.0943(13) Uani 1 1 d . . . . .
N00C N 0.6631(3) 0.4685(3) 0.88868(17) 0.0526(11) Uani 1 1 d . . . . .
F00D F 1.4260(3) 0.8247(3) 0.87066(17) 0.0980(13) Uani 1 1 d . . . . .
F00E F 0.9447(4) 0.1091(3) 0.92044(17) 0.1055(15) Uani 1 1 d . . . . .
F00F F 1.2715(3) 0.7661(3) 0.8998(2) 0.0949(13) Uani 1 1 d . . . . .
F00G F 0.8043(3) 0.1533(3) 0.93194(19) 0.1032(14) Uani 1 1 d . . . . .
F00H F 0.9297(3) 0.2505(3) 0.89155(19) 0.0947(12) Uani 1 1 d . . . . .
F00I F 0.2829(3) 0.5825(3) 0.61741(17) 0.0935(12) Uani 1 1 d . . . . .
F00J F 1.3459(3) 0.9269(3) 0.90052(18) 0.0909(12) Uani 1 1 d . . . . .
N00K N 0.5414(3) 0.5638(3) 0.88995(17) 0.0544(11) Uani 1 1 d . . . . .
N00L N 0.7245(4) 0.5431(4) 0.64624(19) 0.0592(12) Uani 1 1 d . . . . .
N00M N 0.8296(4) 0.4932(3) 0.56749(19) 0.0590(12) Uani 1 1 d . . . . .
N00N N 0.6592(3) 0.6975(3) 0.81886(19) 0.0556(11) Uani 1 1 d . . . . .
N00O N 1.0323(4) 0.6496(3) 0.74660(18) 0.0586(12) Uani 1 1 d . . . . .
N00P N 0.5769(4) 0.5266(3) 0.7833(2) 0.0593(12) Uani 1 1 d . . . . .
N00Q N 0.8355(4) 0.8081(4) 0.7226(2) 0.0646(13) Uani 1 1 d . . . . .
N00R N 0.4366(3) 0.2849(3) 0.67582(17) 0.0530(11) Uani 1 1 d . . . . .
N00S N 0.7903(3) 0.5573(3) 0.82788(18) 0.0527(11) Uani 1 1 d . . . . .
N00T N 0.6426(4) 0.3141(3) 0.71959(18) 0.0564(11) Uani 1 1 d . . . . .
H00T H 0.580816 0.312838 0.707787 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8854(3) 0.4377(3) 0.6578(2) 0.0594(12) Uani 1 1 d . . . . .
N00V N 0.5259(3) 0.4389(3) 0.75809(18) 0.0554(11) Uani 1 1 d . . . . .
H00V H 0.532685 0.383865 0.769534 0.066 Uiso 1 1 calc R . . . .
N00W N 0.7775(3) 0.6313(3) 0.67279(19) 0.0587(12) Uani 1 1 d . . . . .
N00X N 0.7549(3) 0.6780(3) 0.90767(19) 0.0572(12) Uani 1 1 d . . . . .
N00Y N 0.7340(4) 0.2897(3) 0.58860(19) 0.0586(12) Uani 1 1 d . . . . .
N00Z N 0.7235(3) 0.3582(3) 0.69394(19) 0.0585(12) Uani 1 1 d . . . . .
N010 N 0.5129(3) 0.2549(3) 0.80287(19) 0.0565(11) Uani 1 1 d . . . . .
N011 N 0.8709(3) 0.6031(3) 0.80077(18) 0.0542(11) Uani 1 1 d . . . . .
N012 N 0.6204(3) 0.3934(3) 0.58731(18) 0.0531(11) Uani 1 1 d . . . . .
N013 N 1.0019(3) 0.7581(4) 0.6676(2) 0.0630(13) Uani 1 1 d . . . . .
N014 N 0.9933(4) 0.8249(4) 0.7955(2) 0.0622(12) Uani 1 1 d . . . . .
N015 N 1.1152(4) 0.4891(4) 0.9605(2) 0.0721(14) Uani 1 1 d . . . . .
N016 N 0.5076(4) 0.1312(4) 0.6765(2) 0.0688(14) Uani 1 1 d . . . . .
F017 F 1.4063(3) 0.8397(4) 0.96015(18) 0.1063(14) Uani 1 1 d . . . . .
C018 C 0.5913(4) 0.2201(4) 0.7997(2) 0.0501(12) Uani 1 1 d . . . . .
C019 C 0.4823(4) 0.6221(4) 0.8883(2) 0.0547(13) Uani 1 1 d . . . . .
H019 H 0.503142 0.682164 0.871451 0.066 Uiso 1 1 calc R . . . .
C01A C 0.5439(4) 0.5899(4) 0.7521(2) 0.0516(13) Uani 1 1 d . . . . .
C01B C 0.5896(4) 0.6894(4) 0.7725(2) 0.0557(14) Uani 1 1 d . . . . .
C01C C 0.5847(4) 0.4243(4) 0.9178(2) 0.0531(13) Uani 1 1 d . . . . .
C01D C 0.8162(4) 0.4878(4) 0.8570(2) 0.0554(14) Uani 1 1 d . . . . .
C01E C 0.7403(4) 0.4299(4) 0.8886(2) 0.0528(13) Uani 1 1 d . . . . .
C01F C 0.6393(4) 0.5528(4) 0.6170(2) 0.0551(14) Uani 1 1 d . . . . .
C01G C 0.7080(4) 0.7835(4) 0.8456(2) 0.0543(13) Uani 1 1 d . . . . .
C01H C 0.3760(4) 0.2022(4) 0.6465(2) 0.0573(14) Uani 1 1 d . . . . .
N01I N 0.3594(4) 0.3285(4) 0.8095(2) 0.0750(15) Uani 1 1 d . . . . .
C01J C 0.5121(4) 0.4800(4) 0.9157(2) 0.0550(14) Uani 1 1 d . . . . .
C01K C 0.3985(4) 0.3594(4) 0.6794(2) 0.0536(13) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5633(5) 0.9630(2) 0.0642(15) Uani 1 1 d . . . . .
C01M C 0.4618(4) 0.4457(4) 0.7123(2) 0.0561(14) Uani 1 1 d . . . . .
C01N C 0.5699(4) 0.7727(4) 0.7529(2) 0.0554(14) Uani 1 1 d . . . . .
H01N H 0.523150 0.768981 0.721030 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4225(4) 0.4513(4) 0.9390(2) 0.0555(13) Uani 1 1 d . . . . .
H01O H 0.403486 0.391778 0.956566 0.067 Uiso 1 1 calc R . . . .
C01P C 0.4714(4) 0.5428(4) 0.7084(2) 0.0512(13) Uani 1 1 d . . . . .
H01P H 0.436297 0.571311 0.681701 0.061 Uiso 1 1 calc R . . . .
C01Q C 0.7620(5) 0.7929(4) 0.6796(2) 0.0587(14) Uani 1 1 d . . . . .
C01R C 0.5818(4) 0.3424(4) 0.9451(2) 0.0553(13) Uani 1 1 d . . . . .
H01R H 0.526793 0.312998 0.964894 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5753(4) 0.3080(4) 0.5595(2) 0.0575(14) Uani 1 1 d . . . . .
C01T C 0.4217(4) 0.1200(4) 0.6438(2) 0.0559(14) Uani 1 1 d . . . . .
C01U C 0.6913(4) 0.8682(4) 0.8280(2) 0.0581(14) Uani 1 1 d . . . . .
H01U H 0.726309 0.929000 0.846870 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3913(4) 0.5959(5) 0.9109(2) 0.0633(15) Uani 1 1 d . . . . .
H01V H 0.350209 0.637314 0.908564 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7233(4) 0.6936(4) 0.6575(2) 0.0553(14) Uani 1 1 d . . . . .
C01X C 0.8022(4) 0.3439(5) 0.7259(3) 0.0634(16) Uani 1 1 d . . . . .
C01Y C 0.7697(4) 0.7726(4) 0.8961(2) 0.0556(14) Uani 1 1 d . . . . .
C01Z C 0.7407(4) 0.3471(4) 0.9156(2) 0.0566(14) Uani 1 1 d . . . . .
H01Z H 0.795388 0.321660 0.914959 0.068 Uiso 1 1 calc R . . . .
C020 C 0.3734(5) 0.0364(4) 0.6087(2) 0.0618(15) Uani 1 1 d . . . . .
H020 H 0.312760 0.031090 0.585688 0.074 Uiso 1 1 calc R . . . .
C021 C 0.8989(4) 0.3888(4) 0.7057(2) 0.0619(15) Uani 1 1 d . . . . .
C022 C 0.6599(4) 0.3021(4) 0.9436(2) 0.0569(14) Uani 1 1 d . . . . .
H022 H 0.657760 0.244301 0.961632 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1138(4) 0.6903(4) 0.7210(2) 0.0577(14) Uani 1 1 d . . . . .
C024 C 0.6364(4) 0.6467(4) 0.6230(2) 0.0585(14) Uani 1 1 d . . . . .
H024 H 0.586313 0.672960 0.607053 0.070 Uiso 1 1 calc R . . . .
C025 C 0.2824(4) 0.1942(4) 0.6216(2) 0.0602(14) Uani 1 1 d . . . . .
H025 H 0.242928 0.135296 0.601995 0.072 Uiso 1 1 calc R . . . .
C026 C 0.4362(4) 0.2057(4) 0.8316(2) 0.0551(13) Uani 1 1 d . . . . .
C027 C 0.4168(5) -0.0381(4) 0.6086(3) 0.0636(15) Uani 1 1 d . . . . .
H027 H 0.385924 -0.095872 0.586017 0.076 Uiso 1 1 calc R . . . .
C028 C 0.6682(5) 0.2718(4) 0.7659(2) 0.0564(14) Uani 1 1 d . . . . .
C029 C 0.3509(4) 0.2445(5) 0.8331(2) 0.0607(14) Uani 1 1 d . . . . .
C02A C 0.6207(5) 0.8607(4) 0.7814(2) 0.0626(15) Uani 1 1 d . . . . .
H02A H 0.607333 0.917592 0.768999 0.075 Uiso 1 1 calc R . . . .
C02B C 0.9129(4) 0.4872(4) 0.8497(2) 0.0528(13) Uani 1 1 d . . . . .
H02B H 0.948809 0.446428 0.865479 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4295(5) 0.3556(5) 0.5334(2) 0.0686(16) Uani 1 1 d . . . . .
H02C H 0.362684 0.341540 0.515690 0.082 Uiso 1 1 calc R . . . .
C02D C 0.8756(4) 0.7357(5) 0.9903(2) 0.0609(15) Uani 1 1 d . . . . .
H02D H 0.909829 0.721210 1.023240 0.073 Uiso 1 1 calc R . . . .
C02E C 1.0391(4) 0.5963(4) 0.7909(2) 0.0575(14) Uani 1 1 d . . . . .
C02F C 0.5752(4) 0.4657(4) 0.5871(2) 0.0565(14) Uani 1 1 d . . . . .
C02G C 0.8059(4) 0.6610(5) 0.9550(2) 0.0620(15) Uani 1 1 d . . . . .
H02G H 0.794185 0.595967 0.964947 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4782(4) 0.4471(5) 0.5597(2) 0.0619(15) Uani 1 1 d . . . . .
H02H H 0.445696 0.495826 0.558829 0.074 Uiso 1 1 calc R . . . .
C02I C 0.3053(4) 0.3566(4) 0.6545(2) 0.0626(15) Uani 1 1 d . . . . .
H02I H 0.282446 0.411571 0.657606 0.075 Uiso 1 1 calc R . . . .
C02J C 0.8394(4) 0.8495(5) 0.9286(2) 0.0582(14) Uani 1 1 d . . . . .
H02J H 0.850025 0.914283 0.918359 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6387(4) 0.2458(4) 0.5612(2) 0.0572(14) Uani 1 1 d . . . . .
C02L C 0.9328(5) 0.5219(5) 0.5811(2) 0.0651(16) Uani 1 1 d . . . . .
C02M C 0.9439(4) 0.5595(4) 0.8143(2) 0.0532(13) Uani 1 1 d . . . . .
C02N C 1.1649(5) 0.7845(4) 0.6374(2) 0.0651(16) Uani 1 1 d . . . . .
H02N H 1.230716 0.778955 0.644275 0.078 Uiso 1 1 calc R . . . .
C02O C 0.8924(5) 0.8298(5) 0.9756(3) 0.0647(15) Uani 1 1 d . . . . .
H02O H 0.940450 0.881207 0.997798 0.078 Uiso 1 1 calc R . . . .
C02P C 0.3613(4) 0.5102(4) 0.9363(2) 0.0603(14) Uani 1 1 d . . . . .
H02P H 0.299565 0.491769 0.951901 0.072 Uiso 1 1 calc R . . . .
C02Q C 0.9598(5) 0.9042(4) 0.7933(3) 0.0634(15) Uani 1 1 d . . . . .
C02R C 0.9642(4) 0.4806(4) 0.6318(2) 0.0627(15) Uani 1 1 d . . . . .
C02S C 0.6018(5) 0.1408(4) 0.8280(2) 0.0642(15) Uani 1 1 d . . . . .
H02S H 0.659902 0.120639 0.826871 0.077 Uiso 1 1 calc R . . . .
C02T C 0.4776(5) 0.2854(5) 0.5328(2) 0.0670(16) Uani 1 1 d . . . . .
H02T H 0.444952 0.223454 0.514672 0.080 Uiso 1 1 calc R . . . .
C02U C 0.7310(5) 0.8700(5) 0.6595(2) 0.0641(15) Uani 1 1 d . . . . .
H02U H 0.679300 0.859442 0.629314 0.077 Uiso 1 1 calc R . . . .
C02V C 1.0942(4) 0.7478(4) 0.6728(3) 0.0625(15) Uani 1 1 d . . . . .
C02W C 0.9963(4) 0.9806(4) 0.8328(3) 0.0650(16) Uani 1 1 d . . . . .
H02W H 0.970991 1.034232 0.830319 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7925(5) 0.5238(5) 0.5203(3) 0.0657(16) Uani 1 1 d . . . . .
H02X H 0.721938 0.501102 0.509574 0.079 Uiso 1 1 calc R . . . .
C02Y C 0.6113(5) 0.1516(5) 0.5385(2) 0.0714(17) Uani 1 1 d . . . . .
H02Y H 0.544494 0.121844 0.521455 0.086 Uiso 1 1 calc R . . . .
C02Z C 1.2069(4) 0.6777(5) 0.7390(3) 0.0665(16) Uani 1 1 d . . . . .
H02Z H 1.263761 0.705121 0.720166 0.080 Uiso 1 1 calc R . . . .
C030 C 1.1298(4) 0.5834(5) 0.8110(2) 0.0619(15) Uani 1 1 d . . . . .
H030 H 1.134303 0.546775 0.842518 0.074 Uiso 1 1 calc R . . . .
C031 C 0.7715(4) 0.2891(4) 0.7709(2) 0.0560(14) Uani 1 1 d . . . . .
H031 H 0.812121 0.268458 0.798625 0.067 Uiso 1 1 calc R . . . .
C032 C 0.8799(4) 0.8980(5) 0.7467(2) 0.0612(15) Uani 1 1 d . . . . .
C033 C 1.2141(5) 0.6248(5) 0.7846(2) 0.0641(15) Uani 1 1 d . . . . .
H033 H 1.276874 0.616470 0.797964 0.077 Uiso 1 1 calc R . . . .
C034 C 0.8002(5) 0.2390(4) 0.5901(2) 0.0610(15) Uani 1 1 d . . . . .
H034 H 0.866558 0.268342 0.607845 0.073 Uiso 1 1 calc R . . . .
C035 C 0.5250(5) 0.0920(5) 0.8580(3) 0.0685(16) Uani 1 1 d . . . . .
H035 H 0.528607 0.036472 0.877019 0.082 Uiso 1 1 calc R . . . .
C036 C 0.8512(5) 0.9764(5) 0.7286(3) 0.0678(17) Uani 1 1 d . . . . .
H036 H 0.881959 1.038975 0.746290 0.081 Uiso 1 1 calc R . . . .
C037 C 0.2440(5) 0.2721(5) 0.6246(2) 0.0645(15) Uani 1 1 d . . . . .
H037 H 0.179039 0.267931 0.607028 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6344(5) 0.7807(5) 1.0039(3) 0.091(2) Uani 1 1 d . . . . .
C039 C 0.7770(5) 0.9621(5) 0.6842(3) 0.0684(16) Uani 1 1 d . . . . .
H039 H 0.757507 1.015399 0.670625 0.082 Uiso 1 1 calc R . . . .
C03A C 0.7748(6) 0.1453(5) 0.5665(3) 0.079(2) Uani 1 1 d . . . . .
H03A H 0.823835 0.112143 0.568450 0.094 Uiso 1 1 calc R . . . .
C03B C 0.9929(5) 0.3836(5) 0.7246(3) 0.0732(18) Uani 1 1 d . . . . .
H03B H 1.001769 0.348446 0.756186 0.088 Uiso 1 1 calc R . . . .
C03C C 1.0684(5) 0.9801(5) 0.8755(3) 0.0729(18) Uani 1 1 d . . . . .
H03C H 1.092601 1.032444 0.902718 0.087 Uiso 1 1 calc R . . . .
C03D C 1.1373(4) 0.8302(4) 0.5908(3) 0.0614(15) Uani 1 1 d . . . . .
H03D H 1.183284 0.853992 0.564666 0.074 Uiso 1 1 calc R . . . .
C03E C 1.1057(5) 0.9006(5) 0.8781(3) 0.0674(16) Uani 1 1 d . . . . .
H03E H 1.156818 0.897760 0.906275 0.081 Uiso 1 1 calc R . . . .
C03F C 0.4433(5) 0.1256(5) 0.8596(3) 0.0699(17) Uani 1 1 d . . . . .
H03F H 0.390857 0.093137 0.880448 0.084 Uiso 1 1 calc R . . . .
C03G C 1.0643(5) 0.8264(5) 0.8375(3) 0.0687(17) Uani 1 1 d . . . . .
H03G H 1.088180 0.771833 0.839552 0.082 Uiso 1 1 calc R . . . .
C03H C 1.0828(5) 0.6561(5) 0.9649(3) 0.0756(18) Uani 1 1 d . . . . .
H03H H 1.027581 0.655289 0.936494 0.113 Uiso 1 1 calc GR . . . .
H03N H 1.143772 0.706927 0.958030 0.113 Uiso 1 1 calc GR . . . .
H03V H 1.064902 0.668989 1.001516 0.113 Uiso 1 1 calc GR . . . .
C03I C 0.5056(5) -0.0257(5) 0.6422(3) 0.0717(17) Uani 1 1 d . . . . .
H03I H 0.536583 -0.075525 0.642830 0.086 Uiso 1 1 calc R . . . .
C03J C 0.9971(5) 0.5851(5) 0.5490(3) 0.0761(18) Uani 1 1 d . . . . .
H03J H 1.067819 0.605427 0.559103 0.091 Uiso 1 1 calc R . . . .
C03K C 1.0731(5) 0.4287(5) 0.6981(3) 0.0724(17) Uani 1 1 d . . . . .
H03K H 1.138065 0.426322 0.711963 0.087 Uiso 1 1 calc R . . . .
C03L C 0.6803(6) 0.1003(5) 0.5405(3) 0.0738(18) Uani 1 1 d . . . . .
H03L H 0.662531 0.036220 0.524447 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1978(5) 0.3263(5) 0.8354(3) 0.0691(17) Uani 1 1 d . . . . .
H03M H 0.146515 0.356357 0.836074 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6374(5) 0.8565(6) 0.9910(3) 0.0786(19) Uani 1 1 d . . . . .
C03O C 0.9772(5) 0.8028(5) 0.6224(3) 0.0761(19) Uani 1 1 d . . . . .
H03O H 0.911528 0.809055 0.616898 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9556(5) 0.6171(5) 0.5022(3) 0.0783(19) Uani 1 1 d . . . . .
H03P H 0.998091 0.660768 0.480117 0.094 Uiso 1 1 calc R . . . .
C03Q C 0.2822(5) 0.3670(5) 0.8108(3) 0.0770(18) Uani 1 1 d . . . . .
H03Q H 0.287683 0.425992 0.793406 0.092 Uiso 1 1 calc R . . . .
C03R C 0.8515(5) 0.5861(5) 0.4869(3) 0.0738(18) Uani 1 1 d . . . . .
H03R H 0.822514 0.607422 0.454453 0.089 Uiso 1 1 calc R . . . .
C03S C 0.2665(5) 0.2000(6) 0.8580(3) 0.094(2) Uani 1 1 d . . . . .
H03S H 0.261261 0.140491 0.874810 0.113 Uiso 1 1 calc R . . . .
C03T C 1.0612(4) 0.4790(5) 0.6502(3) 0.0716(18) Uani 1 1 d . . . . .
H03T H 1.116854 0.510441 0.631241 0.086 Uiso 1 1 calc R . . . .
C03U C 0.5503(5) 0.0591(5) 0.6750(3) 0.0730(17) Uani 1 1 d . . . . .
H03U H 0.612527 0.066831 0.697080 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3404(5) 0.6666(5) 0.5945(3) 0.0616(18) Uani 1 1 d . . . . .
C03W C 1.0427(5) 0.8399(5) 0.5836(3) 0.0725(18) Uani 1 1 d . . . . .
H03W H 1.022324 0.871427 0.552811 0.087 Uiso 1 1 calc R . . . .
C03X C 0.1903(5) 0.2399(6) 0.8590(3) 0.087(2) Uani 1 1 d . . . . .
H03X H 0.132338 0.207966 0.875940 0.105 Uiso 1 1 calc R . . . .
B03Y B 0.8087(5) 0.9081(5) 0.5177(3) 0.0608(17) Uani 1 1 d . . . . .
B03Z B 0.8774(7) 0.1547(6) 0.8975(3) 0.073(2) Uani 1 1 d . . . . .
C040 C 0.6396(6) 0.9535(5) 0.9747(3) 0.095(2) Uani 1 1 d . . . . .
H04A H 0.591882 0.948116 0.941383 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.707525 0.989210 0.966817 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.621001 0.987965 1.004782 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3594(6) 0.8391(6) 0.9066(3) 0.071(2) Uani 1 1 d . . . . .
N042 N 1.2026(8) 1.0021(12) 0.7492(5) 0.206(7) Uani 1 1 d . . . . .
C043 C 1.2664(10) 0.9701(9) 0.7527(4) 0.125(4) Uani 1 1 d . . . . .
C044 C 1.3510(10) 0.9285(8) 0.7558(4) 0.146(4) Uani 1 1 d . . . . .
H04D H 1.344187 0.886820 0.722450 0.219 Uiso 1 1 calc GR . . . .
H04E H 1.349797 0.890207 0.788547 0.219 Uiso 1 1 calc GR . . . .
H04F H 1.414771 0.980954 0.758568 0.219 Uiso 1 1 calc GR . . . .
N045 N 0.9938(7) 1.1962(8) 0.6512(8) 0.260(9) Uani 1 1 d . . . . .
C046 C 1.0591(8) 1.0540(7) 0.6514(5) 0.156(5) Uani 1 1 d . . . . .
H04G H 1.090356 1.053879 0.617314 0.235 Uiso 1 1 calc GR . . . .
H04H H 1.002787 0.994471 0.651492 0.235 Uiso 1 1 calc GR . . . .
H04I H 1.108925 1.057497 0.683501 0.235 Uiso 1 1 calc GR . . . .
C047 C 1.0244(8) 1.1329(9) 0.6542(8) 0.190(7) 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 79.75(18) . . ?
N00C Fe01 N00N 174.34(18) . . ?
N00C Fe01 N00P 100.9(2) . . ?
N00C Fe01 N00S 79.81(17) . . ?
N00C Fe01 N00X 98.81(19) . . ?
N00K Fe01 N00S 159.56(18) . . ?
N00N Fe01 N00K 94.78(18) . . ?
N00N Fe01 N00P 80.2(2) . . ?
N00N Fe01 N00S 105.63(18) . . ?
N00N Fe01 N00X 80.1(2) . . ?
N00P Fe01 N00K 88.01(18) . . ?
N00P Fe01 N00S 96.38(18) . . ?
N00P Fe01 N00X 160.30(19) . . ?
N00X Fe01 N00K 94.82(18) . . ?
N00X Fe01 N00S 87.76(18) . . ?
N00M Fe02 N00L 87.38(19) . . ?
N00M Fe02 N00Y 94.96(18) . . ?
N00U Fe02 N00L 104.7(2) . . ?
N00U Fe02 N00M 80.0(2) . . ?
N00U Fe02 N00Y 95.2(2) . . ?
N00U Fe02 N00Z 80.5(2) . . ?
N00U Fe02 N012 174.6(2) . . ?
N00Y Fe02 N00L 160.1(2) . . ?
N00Z Fe02 N00L 96.00(18) . . ?
N00Z Fe02 N00M 160.4(2) . . ?
N00Z Fe02 N00Y 88.39(19) . . ?
N012 Fe02 N00L 80.6(2) . . ?
N012 Fe02 N00M 99.20(19) . . ?
N012 Fe02 N00Y 79.5(2) . . ?
N012 Fe02 N00Z 100.36(19) . . ?
N00O Fe03 N00W 123.98(17) . . ?
N00O Fe03 N011 77.26(17) . . ?
N00O Fe03 N013 72.43(17) . . ?
N00O Fe03 N014 85.05(17) . . ?
N00Q Fe03 N00O 150.8(2) . . ?
N00Q Fe03 N00W 77.60(19) . . ?
N00Q Fe03 N011 120.39(17) . . ?
N00Q Fe03 N013 89.02(17) . . ?
N00Q Fe03 N014 72.59(19) . . ?
N00W Fe03 N011 102.22(18) . . ?
N00W Fe03 N013 91.53(18) . . ?
N00W Fe03 N014 150.05(17) . . ?
N011 Fe03 N013 149.42(17) . . ?
N011 Fe03 N014 90.52(18) . . ?
N013 Fe03 N014 90.80(18) . . ?
C01C N00C Fe01 120.9(3) . . ?
C01E N00C Fe01 120.8(4) . . ?
C01E N00C C01C 118.3(5) . . ?
C019 N00K Fe01 126.8(4) . . ?
C019 N00K C01J 118.4(5) . . ?
C01J N00K Fe01 114.6(3) . . ?
N00W N00L Fe02 136.9(4) . . ?
C01F N00L Fe02 113.1(4) . . ?
C01F N00L N00W 107.9(4) . . ?
C02L N00M Fe02 114.3(4) . . ?
C02X N00M Fe02 127.4(4) . . ?
C02X N00M C02L 118.0(5) . . ?
C01B N00N Fe01 117.8(4) . . ?
C01G N00N Fe01 119.8(4) . . ?
C01G N00N C01B 121.4(5) . . ?
C023 N00O Fe03 120.9(4) . . ?
C023 N00O C02E 120.4(5) . . ?
C02E N00O Fe03 116.7(4) . . ?
N00V N00P Fe01 139.2(4) . . ?
N00V N00P C01A 104.1(5) . . ?
C01A N00P Fe01 116.1(4) . . ?
C01Q N00Q Fe03 115.8(4) . . ?
C01Q N00Q C032 120.4(5) . . ?
C032 N00Q Fe03 121.5(4) . . ?
C01K N00R C01H 116.7(5) . . ?
N011 N00S Fe01 138.9(3) . . ?
C01D N00S Fe01 112.2(3) . . ?
C01D N00S N011 106.8(4) . . ?
N00Z N00T C028 111.9(5) . . ?
C021 N00U Fe02 118.4(4) . . ?
C02R N00U Fe02 121.1(4) . . ?
C02R N00U C021 119.5(5) . . ?
N00P N00V C01M 112.0(5) . . ?
N00L N00W Fe03 141.1(4) . . ?
N00L N00W C01W 105.9(5) . . ?
C01W N00W Fe03 112.6(4) . . ?
C01Y N00X Fe01 115.6(4) . . ?
C02G N00X Fe01 127.5(4) . . ?
C02G N00X C01Y 116.9(5) . . ?
C02K N00Y Fe02 114.3(4) . . ?
C034 N00Y Fe02 128.2(4) . . ?
C034 N00Y C02K 117.4(5) . . ?
N00T N00Z Fe02 138.6(4) . . ?
N00T N00Z C01X 104.6(5) . . ?
C01X N00Z Fe02 116.4(4) . . ?
C018 N010 C026 118.8(5) . . ?
N00S N011 Fe03 138.6(3) . . ?
N00S N011 C02M 107.0(4) . . ?
C02M N011 Fe03 112.8(3) . . ?
C01S N012 Fe02 120.2(4) . . ?
C01S N012 C02F 121.4(5) . . ?
C02F N012 Fe02 118.3(4) . . ?
C02V N013 Fe03 117.0(4) . . ?
C02V N013 C03O 116.2(5) . . ?
C03O N013 Fe03 126.8(4) . . ?
C02Q N014 Fe03 114.9(4) . . ?
C03G N014 Fe03 128.2(4) . . ?
C03G N014 C02Q 116.1(5) . . ?
C01T N016 C03U 118.0(6) . . ?
N010 C018 C028 116.7(5) . . ?
N010 C018 C02S 122.9(5) . . ?
C02S C018 C028 120.4(5) . . ?
N00K C019 C01V 121.4(5) . . ?
N00P C01A C01B 113.1(5) . . ?
N00P C01A C01P 112.1(5) . . ?
C01P C01A C01B 134.9(5) . . ?
N00N C01B C01A 111.6(5) . . ?
N00N C01B C01N 119.6(5) . . ?
C01N C01B C01A 128.8(6) . . ?
N00C C01C C01J 110.1(5) . . ?
C01R C01C N00C 121.6(5) . . ?
C01R C01C C01J 128.2(5) . . ?
N00S C01D C01E 115.7(5) . . ?
N00S C01D C02B 111.5(5) . . ?
C02B C01D C01E 132.9(5) . . ?
N00C C01E C01D 109.9(5) . . ?
N00C C01E C01Z 122.1(5) . . ?
C01Z C01E C01D 127.9(5) . . ?
N00L C01F C024 110.7(5) . . ?
N00L C01F C02F 114.5(5) . . ?
C024 C01F C02F 134.8(6) . . ?
N00N C01G C01U 121.4(6) . . ?
N00N C01G C01Y 111.4(5) . . ?
C01U C01G C01Y 126.9(5) . . ?
N00R C01H C01T 114.9(5) . . ?
C025 C01H N00R 122.9(5) . . ?
C025 C01H C01T 122.3(5) . . ?
C029 N01I C03Q 117.9(6) . . ?
N00K C01J C01C 114.0(5) . . ?
N00K C01J C01O 122.1(5) . . ?
C01O C01J C01C 123.9(5) . . ?
N00R C01K C01M 116.4(5) . . ?
N00R C01K C02I 123.5(5) . . ?
C02I C01K C01M 120.1(5) . . ?
N015 C01L C03H 178.8(7) . . ?
N00V C01M C01K 121.0(5) . . ?
N00V C01M C01P 106.8(5) . . ?
C01P C01M C01K 132.1(6) . . ?
C02A C01N C01B 118.0(6) . . ?
C02P C01O C01J 119.3(5) . . ?
C01M C01P C01A 105.0(5) . . ?
N00Q C01Q C01W 114.1(5) . . ?
N00Q C01Q C02U 120.4(6) . . ?
C02U C01Q C01W 125.5(6) . . ?
C01C C01R C022 119.7(5) . . ?
N012 C01S C02K 112.5(5) . . ?
N012 C01S C02T 121.4(5) . . ?
C02T C01S C02K 126.1(6) . . ?
N016 C01T C01H 116.6(5) . . ?
N016 C01T C020 122.9(5) . . ?
C020 C01T C01H 120.5(5) . . ?
C01G C01U C02A 117.6(6) . . ?
C02P C01V C019 119.9(5) . . ?
N00W C01W C01Q 118.1(5) . . ?
N00W C01W C024 111.4(5) . . ?
C024 C01W C01Q 130.5(5) . . ?
N00Z C01X C021 113.3(6) . . ?
N00Z C01X C031 111.8(5) . . ?
C031 C01X C021 134.9(6) . . ?
N00X C01Y C01G 112.8(5) . . ?
N00X C01Y C02J 122.6(5) . . ?
C02J C01Y C01G 124.6(5) . . ?
C01E C01Z C022 118.8(5) . . ?
C027 C020 C01T 118.5(6) . . ?
N00U C021 C01X 110.2(5) . . ?
C03B C021 N00U 119.9(6) . . ?
C03B C021 C01X 129.8(6) . . ?
C01Z C022 C01R 119.4(5) . . ?
N00O C023 C02V 114.0(5) . . ?
N00O C023 C02Z 121.1(5) . . ?
C02Z C023 C02V 125.0(5) . . ?
C01F C024 C01W 104.0(5) . . ?
C01H C025 C037 120.2(6) . . ?
N010 C026 C029 117.3(5) . . ?
N010 C026 C03F 119.8(5) . . ?
C03F C026 C029 122.8(5) . . ?
C03I C027 C020 118.2(6) . . ?
N00T C028 C018 120.5(5) . . ?
N00T C028 C031 107.2(5) . . ?
C031 C028 C018 132.3(5) . . ?
N01I C029 C026 116.4(5) . . ?
N01I C029 C03S 120.0(6) . . ?
C03S C029 C026 123.6(6) . . ?
C01N C02A C01U 122.0(6) . . ?
C02M C02B C01D 103.4(5) . . ?
C02T C02C C02H 120.8(6) . . ?
C02O C02D C02G 118.1(6) . . ?
N00O C02E C02M 113.1(5) . . ?
N00O C02E C030 120.8(5) . . ?
C030 C02E C02M 126.1(5) . . ?
N012 C02F C01F 111.9(5) . . ?
N012 C02F C02H 119.1(5) . . ?
C02H C02F C01F 129.1(5) . . ?
N00X C02G C02D 123.1(6) . . ?
C02F C02H C02C 119.0(6) . . ?
C01K C02I C037 119.5(6) . . ?
C02O C02J C01Y 119.1(6) . . ?
N00Y C02K C01S 113.0(5) . . ?
N00Y C02K C02Y 121.1(5) . . ?
C02Y C02K C01S 125.8(6) . . ?
N00M C02L C02R 113.0(5) . . ?
N00M C02L C03J 121.4(6) . . ?
C03J C02L C02R 125.6(6) . . ?
N011 C02M C02E 117.8(5) . . ?
C02B C02M N011 111.3(5) . . ?
C02B C02M C02E 130.9(5) . . ?
C02V C02N C03D 118.4(6) . . ?
C02D C02O C02J 120.0(6) . . ?
C01V C02P C01O 118.8(5) . . ?
N014 C02Q C02W 121.5(6) . . ?
N014 C02Q C032 114.0(5) . . ?
C02W C02Q C032 124.5(5) . . ?
N00U C02R C02L 110.7(5) . . ?
N00U C02R C03T 122.6(6) . . ?
C03T C02R C02L 126.6(6) . . ?
C035 C02S C018 118.2(5) . . ?
C02C C02T C01S 118.2(6) . . ?
C039 C02U C01Q 118.9(6) . . ?
N013 C02V C023 113.6(5) . . ?
N013 C02V C02N 124.1(6) . . ?
C02N C02V C023 122.2(5) . . ?
C03C C02W C02Q 121.2(6) . . ?
N00M C02X C03R 123.4(6) . . ?
C02K C02Y C03L 120.7(6) . . ?
C033 C02Z C023 118.5(6) . . ?
C02E C030 C033 119.1(6) . . ?
C028 C031 C01X 104.4(5) . . ?
N00Q C032 C02Q 114.7(5) . . ?
N00Q C032 C036 121.2(6) . . ?
C036 C032 C02Q 124.0(6) . . ?
C02Z C033 C030 120.1(6) . . ?
N00Y C034 C03A 122.3(6) . . ?
C03F C035 C02S 118.8(6) . . ?
C039 C036 C032 118.9(6) . . ?
C025 C037 C02I 117.3(6) . . ?
C036 C039 C02U 120.0(6) . . ?
C03L C03A C034 120.8(6) . . ?
C03K C03B C021 120.0(6) . . ?
C02W C03C C03E 118.5(6) . . ?
C03W C03D C02N 118.7(5) . . ?
C03G C03E C03C 116.9(6) . . ?
C035 C03F C026 121.4(6) . . ?
N014 C03G C03E 125.8(6) . . ?
C027 C03I C03U 120.5(6) . . ?
C03P C03J C02L 118.5(6) . . ?
C03B C03K C03T 120.9(6) . . ?
C03A C03L C02Y 117.6(7) . . ?
C03Q C03M C03X 116.9(6) . . ?
N038 C03N C040 179.2(8) . . ?
N013 C03O C03W 123.6(6) . . ?
C03J C03P C03R 120.7(6) . . ?
C03M C03Q N01I 124.3(6) . . ?
C02X C03R C03P 117.9(6) . . ?
C03X C03S C029 121.1(7) . . ?
C02R C03T C03K 117.1(6) . . ?
N016 C03U C03I 121.8(6) . . ?
F006 B03V F00I 105.2(5) . . ?
F007 B03V F006 113.0(5) . . ?
F007 B03V F00B 110.3(5) . . ?
F007 B03V F00I 109.1(6) . . ?
F00B B03V F006 112.4(6) . . ?
F00B B03V F00I 106.5(5) . . ?
C03D C03W C03O 118.8(6) . . ?
C03S C03X C03M 119.8(7) . . ?
F005 B03Y F004 107.8(5) . . ?
F005 B03Y F008 108.1(5) . . ?
F008 B03Y F004 108.5(5) . . ?
F00A B03Y F004 110.3(5) . . ?
F00A B03Y F005 111.5(5) . . ?
F00A B03Y F008 110.5(6) . . ?
F009 B03Z F00E 108.0(5) . . ?
F009 B03Z F00G 109.1(7) . . ?
F00E B03Z F00G 111.3(6) . . ?
F00H B03Z F009 112.6(6) . . ?
F00H B03Z F00E 108.4(7) . . ?
F00H B03Z F00G 107.4(5) . . ?
F00F B041 F00D 111.2(7) . . ?
F00F B041 F017 108.8(6) . . ?
F00J B041 F00D 110.5(6) . . ?
F00J B041 F00F 112.5(6) . . ?
F00J B041 F017 107.4(7) . . ?
F017 B041 F00D 106.2(6) . . ?
N042 C043 C044 178.6(13) . . ?
N045 C047 C046 173(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 1.885(5) . ?
Fe01 N00K 2.019(4) . ?
Fe01 N00N 1.899(5) . ?
Fe01 N00P 1.962(5) . ?
Fe01 N00S 2.026(4) . ?
Fe01 N00X 1.967(5) . ?
Fe02 N00L 2.005(5) . ?
Fe02 N00M 1.976(5) . ?
Fe02 N00U 1.888(5) . ?
Fe02 N00Y 2.005(5) . ?
Fe02 N00Z 1.957(5) . ?
Fe02 N012 1.903(5) . ?
Fe03 N00O 2.124(5) . ?
Fe03 N00Q 2.118(5) . ?
Fe03 N00W 2.135(5) . ?
Fe03 N011 2.143(5) . ?
Fe03 N013 2.262(5) . ?
Fe03 N014 2.319(5) . ?
F004 B03Y 1.416(8) . ?
F005 B03Y 1.388(8) . ?
F006 B03V 1.391(8) . ?
F007 B03V 1.367(7) . ?
F008 B03Y 1.392(8) . ?
F009 B03Z 1.382(8) . ?
F00A B03Y 1.366(8) . ?
F00B B03V 1.384(7) . ?
N00C C01C 1.374(7) . ?
N00C C01E 1.364(6) . ?
F00D B041 1.405(8) . ?
F00E B03Z 1.388(8) . ?
F00F B041 1.354(9) . ?
F00G B03Z 1.390(9) . ?
F00H B03Z 1.382(9) . ?
F00I B03V 1.410(8) . ?
F00J B041 1.353(8) . ?
N00K C019 1.352(6) . ?
N00K C01J 1.353(7) . ?
N00L N00W 1.376(7) . ?
N00L C01F 1.372(7) . ?
N00M C02L 1.384(8) . ?
N00M C02X 1.350(7) . ?
N00N C01B 1.389(7) . ?
N00N C01G 1.343(7) . ?
N00O C023 1.345(7) . ?
N00O C02E 1.351(7) . ?
N00P N00V 1.353(6) . ?
N00P C01A 1.360(7) . ?
N00Q C01Q 1.353(7) . ?
N00Q C032 1.353(8) . ?
N00R C01H 1.373(7) . ?
N00R C01K 1.348(7) . ?
N00S N011 1.374(6) . ?
N00S C01D 1.360(6) . ?
N00T N00Z 1.350(6) . ?
N00T C028 1.362(7) . ?
N00U C021 1.404(7) . ?
N00U C02R 1.329(7) . ?
N00V C01M 1.379(7) . ?
N00W C01W 1.381(7) . ?
N00X C01Y 1.366(7) . ?
N00X C02G 1.358(7) . ?
N00Y C02K 1.384(7) . ?
N00Y C034 1.348(7) . ?
N00Z C01X 1.354(7) . ?
N010 C018 1.353(6) . ?
N010 C026 1.370(7) . ?
N011 C02M 1.375(6) . ?
N012 C01S 1.338(7) . ?
N012 C02F 1.381(7) . ?
N013 C02V 1.344(7) . ?
N013 C03O 1.355(7) . ?
N014 C02Q 1.369(7) . ?
N014 C03G 1.345(8) . ?
N015 C01L 1.155(7) . ?
N016 C01T 1.335(7) . ?
N016 C03U 1.357(7) . ?
F017 B041 1.394(9) . ?
C018 C028 1.462(8) . ?
C018 C02S 1.392(8) . ?
C019 C01V 1.395(7) . ?
C01A C01B 1.443(8) . ?
C01A C01P 1.397(7) . ?
C01B C01N 1.403(7) . ?
C01C C01J 1.478(7) . ?
C01C C01R 1.368(7) . ?
C01D C01E 1.448(7) . ?
C01D C02B 1.392(7) . ?
C01E C01Z 1.384(7) . ?
C01F C024 1.380(8) . ?
C01F C02F 1.438(8) . ?
C01G C01U 1.388(7) . ?
C01G C01Y 1.465(8) . ?
C01H C01T 1.520(8) . ?
C01H C025 1.358(8) . ?
N01I C029 1.337(8) . ?
N01I C03Q 1.364(7) . ?
C01J C01O 1.388(7) . ?
C01K C01M 1.460(8) . ?
C01K C02I 1.371(8) . ?
C01L C03H 1.445(8) . ?
C01M C01P 1.381(8) . ?
C01N C02A 1.387(8) . ?
C01O C02P 1.383(7) . ?
C01Q C01W 1.446(8) . ?
C01Q C02U 1.399(8) . ?
C01R C022 1.394(7) . ?
C01S C02K 1.446(8) . ?
C01S C02T 1.393(8) . ?
C01T C020 1.411(8) . ?
C01U C02A 1.403(8) . ?
C01V C02P 1.372(8) . ?
C01W C024 1.382(8) . ?
C01X C021 1.462(8) . ?
C01X C031 1.396(8) . ?
C01Y C02J 1.400(8) . ?
C01Z C022 1.385(8) . ?
C020 C027 1.392(8) . ?
C021 C03B 1.377(8) . ?
C023 C02V 1.504(8) . ?
C023 C02Z 1.401(8) . ?
C025 C037 1.396(8) . ?
C026 C029 1.474(7) . ?
C026 C03F 1.386(8) . ?
C027 C03I 1.377(8) . ?
C028 C031 1.387(8) . ?
C029 C03S 1.379(9) . ?
C02B C02M 1.370(8) . ?
C02C C02H 1.399(9) . ?
C02C C02T 1.383(9) . ?
C02D C02G 1.417(8) . ?
C02D C02O 1.377(8) . ?
C02E C02M 1.466(8) . ?
C02E C030 1.384(8) . ?
C02F C02H 1.397(8) . ?
C02I C037 1.401(8) . ?
C02J C02O 1.381(8) . ?
C02K C02Y 1.388(8) . ?
C02L C02R 1.467(8) . ?
C02L C03J 1.398(9) . ?
C02N C02V 1.379(8) . ?
C02N C03D 1.404(8) . ?
C02Q C02W 1.384(8) . ?
C02Q C032 1.488(8) . ?
C02R C03T 1.396(8) . ?
C02S C035 1.390(8) . ?
C02U C039 1.387(9) . ?
C02W C03C 1.373(9) . ?
C02X C03R 1.375(8) . ?
C02Y C03L 1.388(9) . ?
C02Z C033 1.375(8) . ?
C030 C033 1.390(8) . ?
C032 C036 1.384(8) . ?
C034 C03A 1.391(8) . ?
C035 C03F 1.380(8) . ?
C036 C039 1.384(9) . ?
N038 C03N 1.140(9) . ?
C03A C03L 1.366(9) . ?
C03B C03K 1.358(9) . ?
C03C C03E 1.404(8) . ?
C03D C03W 1.372(8) . ?
C03E C03G 1.386(9) . ?
C03I C03U 1.388(9) . ?
C03J C03P 1.377(9) . ?
C03K C03T 1.411(9) . ?
C03M C03Q 1.364(9) . ?
C03M C03X 1.371(9) . ?
C03N C040 1.464(10) . ?
C03O C03W 1.393(8) . ?
C03P C03R 1.400(9) . ?
C03S C03X 1.364(9) . ?
N042 C043 1.125(16) . ?
C043 C044 1.483(16) . ?
N045 C047 1.128(13) . ?
C046 C047 1.377(13) . ?
