#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709890.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_7709890
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 Fe2.92 N28'
_chemical_formula_weight         2178.19
_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  0.3264
_diffrn_reflns_av_unetI/netI     0.3977
_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       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            179865
_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         30.474
_diffrn_reflns_theta_min         1.884
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0116(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   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.2428
_refine_ls_R_factor_gt           0.0921
_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)+(0.1645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9258
_reflns_number_total             17959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_10ns
_cod_database_code               7709890
_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   0.801
_shelx_estimated_absorpt_t_min   0.683
_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(0.92)
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 0.66579(6) 0.58167(5) 0.85152(3) 0.0563(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75304(6) 0.42059(5) 0.62469(3) 0.0588(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(6) 0.69640(6) 0.73376(3) 0.0542(2) Uani 0.92 1 d . . P . .
F004 F 0.8664(3) 0.9514(2) 0.56844(13) 0.0742(9) Uani 1 1 d . . . . .
F005 F 0.8314(3) 0.9750(2) 0.47708(13) 0.0771(9) Uani 1 1 d . . . . .
F006 F 0.3843(3) 0.7317(3) 0.63929(16) 0.0889(11) Uani 1 1 d . . . . .
F007 F 0.2789(3) 0.6992(3) 0.55864(14) 0.0914(11) Uani 1 1 d . . . . .
F008 F 0.7064(3) 0.8882(3) 0.52413(15) 0.0872(10) Uani 1 1 d . . . . .
F009 F 0.8325(3) 0.1069(3) 0.84675(16) 0.0969(12) Uani 1 1 d . . . . .
F00A F 0.8295(3) 0.8253(3) 0.50400(16) 0.0965(12) Uani 1 1 d . . . . .
F00B F 0.4099(3) 0.6406(3) 0.56712(16) 0.0988(12) Uani 1 1 d . . . . .
N00C N 0.6628(3) 0.4677(3) 0.88875(17) 0.0545(10) Uani 1 1 d . . . . .
F00D F 1.4254(3) 0.8247(3) 0.87010(17) 0.1025(13) Uani 1 1 d . . . . .
F00E F 0.9451(3) 0.1098(3) 0.92099(16) 0.1039(14) Uani 1 1 d . . . . .
F00F F 1.2716(3) 0.7657(3) 0.9003(2) 0.1039(13) Uani 1 1 d . . . . .
F00G F 0.8043(3) 0.1533(3) 0.93249(19) 0.1046(13) Uani 1 1 d . . . . .
F00H F 0.9287(3) 0.2498(3) 0.89130(19) 0.1006(12) Uani 1 1 d . . . . .
F00I F 0.2834(3) 0.5827(3) 0.61729(17) 0.0966(12) Uani 1 1 d . . . . .
F00J F 1.3452(3) 0.9272(3) 0.90045(18) 0.0953(12) Uani 1 1 d . . . . .
N00K N 0.5421(3) 0.5642(3) 0.88925(17) 0.0580(10) Uani 1 1 d . . . . .
N00L N 0.7250(3) 0.5430(3) 0.64667(17) 0.0575(10) Uani 1 1 d . . . . .
N00M N 0.8295(4) 0.4931(3) 0.56749(18) 0.0645(11) Uani 1 1 d . . . . .
N00N N 0.6586(3) 0.6972(3) 0.81861(17) 0.0567(10) Uani 1 1 d . . . . .
N00O N 1.0325(3) 0.6497(3) 0.74598(17) 0.0600(11) Uani 1 1 d . . . . .
N00P N 0.5771(3) 0.5267(3) 0.78314(17) 0.0544(10) Uani 1 1 d . . . . .
N00Q N 0.8359(4) 0.8075(3) 0.72208(19) 0.0652(11) Uani 1 1 d . . . . .
N00R N 0.4359(3) 0.2846(3) 0.67554(17) 0.0585(10) Uani 1 1 d . . . . .
N00S N 0.7895(3) 0.5581(3) 0.82775(17) 0.0584(10) Uani 1 1 d . . . . .
N00T N 0.6424(4) 0.3140(3) 0.71964(17) 0.0602(11) Uani 1 1 d . . . . .
H00T H 0.580615 0.312609 0.707663 0.072 Uiso 1 1 calc R . . . .
N00U N 0.8852(3) 0.4359(3) 0.65818(18) 0.0619(11) Uani 1 1 d . . . . .
N00V N 0.5260(3) 0.4390(3) 0.75827(17) 0.0584(11) Uani 1 1 d . . . . .
H00V H 0.532698 0.383758 0.769436 0.070 Uiso 1 1 calc R . . . .
N00W N 0.7772(3) 0.6313(3) 0.67220(17) 0.0601(11) Uani 1 1 d . . . . .
N00X N 0.7553(3) 0.6781(3) 0.90816(17) 0.0577(10) Uani 1 1 d . . . . .
N00Y N 0.7345(4) 0.2906(3) 0.58843(18) 0.0660(12) Uani 1 1 d . . . . .
N00Z N 0.7236(3) 0.3581(3) 0.69451(17) 0.0575(10) Uani 1 1 d . . . . .
N010 N 0.5136(3) 0.2541(3) 0.80340(17) 0.0584(11) Uani 1 1 d . . . . .
N011 N 0.8695(3) 0.6019(3) 0.80080(16) 0.0577(10) Uani 1 1 d . . . . .
N012 N 0.6196(3) 0.3946(3) 0.58735(18) 0.0623(11) Uani 1 1 d . . . . .
N013 N 1.0023(4) 0.7577(3) 0.66716(19) 0.0678(12) Uani 1 1 d . . . . .
N014 N 0.9935(4) 0.8251(3) 0.7954(2) 0.0665(12) Uani 1 1 d . . . . .
N015 N 1.1153(4) 0.4895(4) 0.9604(2) 0.0742(13) Uani 1 1 d . . . . .
N016 N 0.5073(4) 0.1306(3) 0.6760(2) 0.0733(13) Uani 1 1 d . . . . .
F017 F 1.4064(4) 0.8403(4) 0.95998(17) 0.1142(14) Uani 1 1 d . . . . .
C018 C 0.5912(4) 0.2203(4) 0.8003(2) 0.0555(12) Uani 1 1 d . . . . .
C019 C 0.4810(4) 0.6220(4) 0.8883(2) 0.0585(13) Uani 1 1 d . . . . .
H019 H 0.500787 0.682027 0.871223 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5448(4) 0.5914(4) 0.7527(2) 0.0554(12) Uani 1 1 d . . . . .
C01B C 0.5914(4) 0.6911(4) 0.7727(2) 0.0592(13) Uani 1 1 d . . . . .
C01C C 0.5845(4) 0.4244(4) 0.9178(2) 0.0590(13) Uani 1 1 d . . . . .
C01D C 0.8172(4) 0.4880(4) 0.8566(2) 0.0587(13) Uani 1 1 d . . . . .
C01E C 0.7400(4) 0.4291(4) 0.8882(2) 0.0563(12) Uani 1 1 d . . . . .
C01F C 0.6390(4) 0.5521(4) 0.6174(2) 0.0624(13) Uani 1 1 d . . . . .
C01G C 0.7081(4) 0.7836(4) 0.8456(2) 0.0601(13) Uani 1 1 d . . . . .
C01H C 0.3765(4) 0.2026(4) 0.6464(2) 0.0618(13) Uani 1 1 d . . . . .
N01I N 0.3599(4) 0.3286(4) 0.8095(2) 0.0747(13) Uani 1 1 d . . . . .
C01J C 0.5120(4) 0.4798(4) 0.9159(2) 0.0588(13) Uani 1 1 d . . . . .
C01K C 0.3995(4) 0.3585(4) 0.6793(2) 0.0567(12) Uani 1 1 d . . . . .
C01L C 1.1019(4) 0.5636(4) 0.9625(2) 0.0650(14) Uani 1 1 d . . . . .
C01M C 0.4621(4) 0.4476(4) 0.7131(2) 0.0618(13) Uani 1 1 d . . . . .
C01N C 0.5707(4) 0.7728(4) 0.7534(2) 0.0611(13) Uani 1 1 d . . . . .
H01N H 0.523264 0.768373 0.721814 0.073 Uiso 1 1 calc R . . . .
C01O C 0.4229(4) 0.4511(4) 0.9392(2) 0.0610(13) Uani 1 1 d . . . . .
H01O H 0.404374 0.391872 0.957064 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4707(4) 0.5421(4) 0.7083(2) 0.0571(12) Uani 1 1 d . . . . .
H01P H 0.435211 0.569768 0.681368 0.068 Uiso 1 1 calc R . . . .
C01Q C 0.7613(4) 0.7923(4) 0.6802(2) 0.0638(14) Uani 1 1 d . . . . .
C01R C 0.5807(4) 0.3415(4) 0.9449(2) 0.0606(13) Uani 1 1 d . . . . .
H01R H 0.524702 0.310702 0.963658 0.073 Uiso 1 1 calc R . . . .
C01S C 0.5735(5) 0.3063(4) 0.5593(2) 0.0664(14) Uani 1 1 d . . . . .
C01T C 0.4204(4) 0.1203(4) 0.6435(2) 0.0605(13) Uani 1 1 d . . . . .
C01U C 0.6913(4) 0.8678(4) 0.8275(2) 0.0651(14) Uani 1 1 d . . . . .
H01U H 0.727181 0.928499 0.846186 0.078 Uiso 1 1 calc R . . . .
C01V C 0.3924(4) 0.5963(4) 0.9110(2) 0.0621(13) Uani 1 1 d . . . . .
H01V H 0.352241 0.638498 0.909568 0.075 Uiso 1 1 calc R . . . .
C01W C 0.7233(4) 0.6940(4) 0.6577(2) 0.0601(13) Uani 1 1 d . . . . .
C01X C 0.8036(4) 0.3430(4) 0.7261(2) 0.0631(13) Uani 1 1 d . . . . .
C01Y C 0.7689(4) 0.7723(4) 0.8952(2) 0.0598(13) Uani 1 1 d . . . . .
C01Z C 0.7410(4) 0.3478(4) 0.9156(2) 0.0606(13) Uani 1 1 d . . . . .
H01Z H 0.795736 0.322352 0.914958 0.073 Uiso 1 1 calc R . . . .
C020 C 0.3739(4) 0.0363(4) 0.6086(2) 0.0657(14) Uani 1 1 d . . . . .
H020 H 0.313446 0.030523 0.585251 0.079 Uiso 1 1 calc R . . . .
C021 C 0.8978(4) 0.3891(4) 0.7050(2) 0.0630(14) Uani 1 1 d . . . . .
C022 C 0.6607(4) 0.3035(4) 0.9442(2) 0.0605(13) Uani 1 1 d . . . . .
H022 H 0.660070 0.247045 0.963349 0.073 Uiso 1 1 calc R . . . .
C023 C 1.1142(4) 0.6915(4) 0.7208(2) 0.0611(13) Uani 1 1 d . . . . .
C024 C 0.6361(4) 0.6461(4) 0.6230(2) 0.0614(13) Uani 1 1 d . . . . .
H024 H 0.585991 0.672176 0.606744 0.074 Uiso 1 1 calc R . . . .
C025 C 0.2819(4) 0.1939(4) 0.6217(2) 0.0642(14) Uani 1 1 d . . . . .
H025 H 0.241537 0.134538 0.603008 0.077 Uiso 1 1 calc R . . . .
C026 C 0.4371(4) 0.2058(4) 0.8319(2) 0.0609(13) Uani 1 1 d . . . . .
C027 C 0.4172(4) -0.0377(4) 0.6089(2) 0.0666(14) Uani 1 1 d . . . . .
H027 H 0.385760 -0.095416 0.586268 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6683(4) 0.2714(4) 0.7663(2) 0.0608(13) Uani 1 1 d . . . . .
C029 C 0.3500(5) 0.2442(4) 0.8327(2) 0.0670(14) Uani 1 1 d . . . . .
C02A C 0.6216(4) 0.8625(4) 0.7818(2) 0.0634(14) Uani 1 1 d . . . . .
H02A H 0.608297 0.919582 0.769609 0.076 Uiso 1 1 calc R . . . .
C02B C 0.9135(4) 0.4878(4) 0.8497(2) 0.0590(13) Uani 1 1 d . . . . .
H02B H 0.949781 0.447294 0.865527 0.071 Uiso 1 1 calc R . . . .
C02C C 0.4301(5) 0.3558(5) 0.5333(2) 0.0709(15) Uani 1 1 d . . . . .
H02C H 0.363513 0.341397 0.515293 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8739(4) 0.7353(4) 0.9899(2) 0.0664(14) Uani 1 1 d . . . . .
H02D H 0.906882 0.720233 1.023020 0.080 Uiso 1 1 calc R . . . .
C02E C 1.0385(4) 0.5965(4) 0.7902(2) 0.0611(13) Uani 1 1 d . . . . .
C02F C 0.5743(4) 0.4650(4) 0.5868(2) 0.0604(13) Uani 1 1 d . . . . .
C02G C 0.8068(4) 0.6617(4) 0.9550(2) 0.0653(14) Uani 1 1 d . . . . .
H02G H 0.796691 0.596647 0.964567 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4771(4) 0.4474(4) 0.5594(2) 0.0676(14) Uani 1 1 d . . . . .
H02H H 0.444397 0.495882 0.558686 0.081 Uiso 1 1 calc R . . . .
C02I C 0.3046(4) 0.3570(4) 0.6535(2) 0.0681(15) Uani 1 1 d . . . . .
H02I H 0.282050 0.412232 0.655964 0.082 Uiso 1 1 calc R . . . .
C02J C 0.8404(4) 0.8488(4) 0.9294(2) 0.0649(14) Uani 1 1 d . . . . .
H02J H 0.851805 0.913749 0.919304 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6391(4) 0.2449(4) 0.5616(2) 0.0624(14) Uani 1 1 d . . . . .
C02L C 0.9327(5) 0.5216(4) 0.5813(2) 0.0662(14) Uani 1 1 d . . . . .
C02M C 0.9438(4) 0.5605(4) 0.8143(2) 0.0578(12) Uani 1 1 d . . . . .
C02N C 1.1645(5) 0.7839(4) 0.6363(2) 0.0665(14) Uani 1 1 d . . . . .
H02N H 1.229706 0.776536 0.641920 0.080 Uiso 1 1 calc R . . . .
C02O C 0.8926(4) 0.8303(4) 0.9763(2) 0.0677(14) Uani 1 1 d . . . . .
H02O H 0.940358 0.881362 0.998811 0.081 Uiso 1 1 calc R . . . .
C02P C 0.3607(4) 0.5095(4) 0.9362(2) 0.0657(14) Uani 1 1 d . . . . .
H02P H 0.298225 0.490471 0.950930 0.079 Uiso 1 1 calc R . . . .
C02Q C 0.9603(4) 0.9027(4) 0.7930(2) 0.0666(14) Uani 1 1 d . . . . .
C02R C 0.9641(4) 0.4806(4) 0.6313(2) 0.0668(14) Uani 1 1 d . . . . .
C02S C 0.6018(5) 0.1400(4) 0.8278(2) 0.0683(14) Uani 1 1 d . . . . .
H02S H 0.659351 0.119205 0.825946 0.082 Uiso 1 1 calc R . . . .
C02T C 0.4774(5) 0.2863(5) 0.5330(2) 0.0724(16) Uani 1 1 d . . . . .
H02T H 0.444004 0.224520 0.514807 0.087 Uiso 1 1 calc R . . . .
C02U C 0.7319(5) 0.8700(4) 0.6593(2) 0.0680(15) Uani 1 1 d . . . . .
H02U H 0.681534 0.859592 0.628509 0.082 Uiso 1 1 calc R . . . .
C02V C 1.0945(4) 0.7471(4) 0.6738(2) 0.0637(13) Uani 1 1 d . . . . .
C02W C 0.9969(4) 0.9815(4) 0.8327(3) 0.0712(15) Uani 1 1 d . . . . .
H02W H 0.971886 1.035372 0.830155 0.085 Uiso 1 1 calc R . . . .
C02X C 0.7931(5) 0.5240(4) 0.5209(2) 0.0688(15) Uani 1 1 d . . . . .
H02X H 0.722390 0.502200 0.510630 0.083 Uiso 1 1 calc R . . . .
C02Y C 0.6113(5) 0.1518(4) 0.5384(2) 0.0729(16) Uani 1 1 d . . . . .
H02Y H 0.545049 0.122573 0.520494 0.087 Uiso 1 1 calc R . . . .
C02Z C 1.2071(4) 0.6785(4) 0.7388(2) 0.0689(15) Uani 1 1 d . . . . .
H02Z H 1.264029 0.705502 0.719879 0.083 Uiso 1 1 calc R . . . .
C030 C 1.1306(4) 0.5833(4) 0.8111(2) 0.0668(14) Uani 1 1 d . . . . .
H030 H 1.135594 0.546481 0.842505 0.080 Uiso 1 1 calc R . . . .
C031 C 0.7721(4) 0.2894(4) 0.7709(2) 0.0581(13) Uani 1 1 d . . . . .
H031 H 0.812786 0.269244 0.798888 0.070 Uiso 1 1 calc R . . . .
C032 C 0.8801(4) 0.8975(4) 0.7471(2) 0.0649(14) Uani 1 1 d . . . . .
C033 C 1.2138(5) 0.6260(4) 0.7842(2) 0.0698(15) Uani 1 1 d . . . . .
H033 H 1.276983 0.618683 0.797665 0.084 Uiso 1 1 calc R . . . .
C034 C 0.8011(4) 0.2389(4) 0.5908(2) 0.0634(13) Uani 1 1 d . . . . .
H034 H 0.867112 0.267934 0.609161 0.076 Uiso 1 1 calc R . . . .
C035 C 0.5258(5) 0.0919(4) 0.8579(2) 0.0698(15) Uani 1 1 d . . . . .
H035 H 0.530652 0.037615 0.877847 0.084 Uiso 1 1 calc R . . . .
C036 C 0.8504(5) 0.9771(4) 0.7285(3) 0.0744(16) Uani 1 1 d . . . . .
H036 H 0.880197 1.039818 0.746241 0.089 Uiso 1 1 calc R . . . .
C037 C 0.2449(5) 0.2724(4) 0.6242(2) 0.0711(15) Uani 1 1 d . . . . .
H037 H 0.180194 0.268216 0.606204 0.085 Uiso 1 1 calc R . . . .
N038 N 0.6354(4) 0.7814(4) 1.0034(3) 0.0894(17) Uani 1 1 d . . . . .
C039 C 0.7765(5) 0.9611(4) 0.6837(2) 0.0739(16) Uani 1 1 d . . . . .
H039 H 0.756563 1.013867 0.669736 0.089 Uiso 1 1 calc R . . . .
C03A C 0.7756(6) 0.1453(4) 0.5674(2) 0.0776(17) Uani 1 1 d . . . . .
H03A H 0.824280 0.111683 0.569493 0.093 Uiso 1 1 calc R . . . .
C03B C 0.9932(5) 0.3825(5) 0.7250(2) 0.0706(15) Uani 1 1 d . . . . .
H03B H 1.002163 0.347376 0.756597 0.085 Uiso 1 1 calc R . . . .
C03C C 1.0693(5) 0.9794(4) 0.8751(3) 0.0788(17) Uani 1 1 d . . . . .
H03C H 1.094647 1.031666 0.902261 0.095 Uiso 1 1 calc R . . . .
C03D C 1.1375(5) 0.8309(4) 0.5911(2) 0.0695(15) Uani 1 1 d . . . . .
H03D H 1.184118 0.856163 0.565569 0.083 Uiso 1 1 calc R . . . .
C03E C 1.1047(5) 0.9005(4) 0.8778(3) 0.0739(16) Uani 1 1 d . . . . .
H03E H 1.155157 0.897134 0.906255 0.089 Uiso 1 1 calc R . . . .
C03F C 0.4420(5) 0.1239(4) 0.8587(2) 0.0704(15) Uani 1 1 d . . . . .
H03F H 0.387853 0.089334 0.877719 0.085 Uiso 1 1 calc R . . . .
C03G C 1.0631(5) 0.8256(4) 0.8368(3) 0.0727(15) Uani 1 1 d . . . . .
H03G H 1.086730 0.770816 0.838740 0.087 Uiso 1 1 calc R . . . .
C03H C 1.0838(5) 0.6561(5) 0.9649(3) 0.0792(17) Uani 1 1 d . . . . .
H03H H 1.024005 0.653383 0.939360 0.119 Uiso 1 1 calc GR . . . .
H03N H 1.142057 0.706168 0.954307 0.119 Uiso 1 1 calc GR . . . .
H03V H 1.072933 0.671487 1.002705 0.119 Uiso 1 1 calc GR . . . .
C03I C 0.5056(5) -0.0274(4) 0.6419(3) 0.0765(16) Uani 1 1 d . . . . .
H03I H 0.536766 -0.077054 0.642219 0.092 Uiso 1 1 calc R . . . .
C03J C 0.9949(5) 0.5842(4) 0.5485(3) 0.0784(17) Uani 1 1 d . . . . .
H03J H 1.065669 0.604644 0.558628 0.094 Uiso 1 1 calc R . . . .
C03K C 1.0723(5) 0.4283(5) 0.6975(2) 0.0733(16) Uani 1 1 d . . . . .
H03K H 1.137605 0.426028 0.710794 0.088 Uiso 1 1 calc R . . . .
C03L C 0.6806(5) 0.1009(4) 0.5413(2) 0.0745(17) Uani 1 1 d . . . . .
H03L H 0.662612 0.036650 0.525450 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1983(5) 0.3256(5) 0.8348(3) 0.0769(16) Uani 1 1 d . . . . .
H03M H 0.146588 0.355157 0.834955 0.092 Uiso 1 1 calc R . . . .
C03N C 0.6371(5) 0.8561(5) 0.9914(3) 0.0763(16) Uani 1 1 d . . . . .
C03O C 0.9774(5) 0.8005(5) 0.6227(3) 0.0811(18) Uani 1 1 d . . . . .
H03O H 0.910855 0.804553 0.616705 0.097 Uiso 1 1 calc R . . . .
C03P C 0.9549(6) 0.6170(5) 0.5014(3) 0.0827(19) Uani 1 1 d . . . . .
H03P H 0.997530 0.660499 0.479291 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.2831(5) 0.3675(5) 0.8111(3) 0.0848(19) Uani 1 1 d . . . . .
H03Q H 0.289218 0.427466 0.794699 0.102 Uiso 1 1 calc R . . . .
C03R C 0.8516(5) 0.5855(5) 0.4867(3) 0.0774(17) Uani 1 1 d . . . . .
H03R H 0.822029 0.605780 0.454058 0.093 Uiso 1 1 calc R . . . .
C03S C 0.2671(5) 0.1997(5) 0.8577(3) 0.091(2) Uani 1 1 d . . . . .
H03S H 0.262503 0.140573 0.874731 0.109 Uiso 1 1 calc R . . . .
C03T C 1.0602(5) 0.4780(5) 0.6507(3) 0.0754(16) Uani 1 1 d . . . . .
H03T H 1.116272 0.509836 0.632219 0.090 Uiso 1 1 calc R . . . .
C03U C 0.5490(5) 0.0586(4) 0.6754(3) 0.0820(18) Uani 1 1 d . . . . .
H03U H 0.610256 0.066168 0.698372 0.098 Uiso 1 1 calc R . . . .
B03V B 0.3400(5) 0.6655(5) 0.5946(3) 0.0643(16) Uani 1 1 d . . . . .
C03W C 1.0442(5) 0.8407(5) 0.5836(3) 0.0750(17) Uani 1 1 d . . . . .
H03W H 1.024206 0.873334 0.553178 0.090 Uiso 1 1 calc R . . . .
C03X C 0.1901(6) 0.2397(5) 0.8584(3) 0.093(2) Uani 1 1 d . . . . .
H03X H 0.131834 0.207844 0.875219 0.112 Uiso 1 1 calc R . . . .
B03Y B 0.8103(5) 0.9086(5) 0.5175(3) 0.0684(17) Uani 1 1 d . . . . .
B03Z B 0.8790(7) 0.1536(6) 0.8974(3) 0.086(2) Uani 1 1 d . . . . .
C040 C 0.6381(6) 0.9536(5) 0.9745(3) 0.095(2) Uani 1 1 d . . . . .
H04A H 0.592872 0.947609 0.940174 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.706578 0.991069 0.968522 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.615657 0.986657 1.003772 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3620(7) 0.8391(5) 0.9063(3) 0.080(2) Uani 1 1 d . . . . .
N042 N 1.2009(9) 1.0013(12) 0.7491(6) 0.216(7) Uani 1 1 d . . . . .
C043 C 1.2654(11) 0.9708(9) 0.7527(4) 0.130(4) Uani 1 1 d . . . . .
C044 C 1.3543(9) 0.9290(8) 0.7576(4) 0.146(4) Uani 1 1 d . . . . .
H04D H 1.356180 0.896532 0.722108 0.220 Uiso 1 1 calc GR . . . .
H04E H 1.346068 0.882329 0.786491 0.220 Uiso 1 1 calc GR . . . .
H04F H 1.417319 0.981651 0.767193 0.220 Uiso 1 1 calc GR . . . .
N045 N 0.9936(7) 1.1953(8) 0.6534(8) 0.254(8) Uani 1 1 d . . . . .
C046 C 1.0576(8) 1.0510(7) 0.6504(5) 0.146(4) Uani 1 1 d . . . . .
H04G H 1.092540 1.055915 0.617335 0.218 Uiso 1 1 calc GR . . . .
H04H H 0.999974 0.991905 0.646590 0.218 Uiso 1 1 calc GR . . . .
H04I H 1.103863 1.048691 0.683124 0.218 Uiso 1 1 calc GR . . . .
C047 C 1.0241(9) 1.1312(8) 0.6564(9) 0.220(9) 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 79.93(17) . . ?
N00C Fe01 N00N 174.21(19) . . ?
N00C Fe01 N00P 100.85(17) . . ?
N00C Fe01 N00S 80.23(17) . . ?
N00C Fe01 N00X 98.70(17) . . ?
N00K Fe01 N00S 160.15(17) . . ?
N00N Fe01 N00K 94.39(18) . . ?
N00N Fe01 N00P 79.94(17) . . ?
N00N Fe01 N00S 105.44(18) . . ?
N00N Fe01 N00X 80.53(18) . . ?
N00P Fe01 N00K 87.87(17) . . ?
N00P Fe01 N00S 96.28(17) . . ?
N00P Fe01 N00X 160.44(17) . . ?
N00X Fe01 N00K 94.80(17) . . ?
N00X Fe01 N00S 87.77(18) . . ?
N00M Fe02 N00L 87.50(18) . . ?
N00M Fe02 N00Y 94.62(18) . . ?
N00U Fe02 N00L 104.98(19) . . ?
N00U Fe02 N00M 80.7(2) . . ?
N00U Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00Z 79.84(19) . . ?
N00U Fe02 N012 174.8(2) . . ?
N00Y Fe02 N00L 160.34(19) . . ?
N00Z Fe02 N00L 95.68(17) . . ?
N00Z Fe02 N00M 160.4(2) . . ?
N00Z Fe02 N00Y 88.85(18) . . ?
N012 Fe02 N00L 80.17(19) . . ?
N012 Fe02 N00M 99.05(19) . . ?
N012 Fe02 N00Y 80.2(2) . . ?
N012 Fe02 N00Z 100.52(18) . . ?
N00O Fe03 N00W 123.72(17) . . ?
N00O Fe03 N011 78.02(16) . . ?
N00O Fe03 N013 71.89(16) . . ?
N00O Fe03 N014 85.23(17) . . ?
N00Q Fe03 N00O 150.66(18) . . ?
N00Q Fe03 N00W 77.25(18) . . ?
N00Q Fe03 N011 120.61(18) . . ?
N00Q Fe03 N013 88.88(17) . . ?
N00Q Fe03 N014 72.84(17) . . ?
N00W Fe03 N011 102.00(17) . . ?
N00W Fe03 N013 91.13(17) . . ?
N00W Fe03 N014 149.96(17) . . ?
N011 Fe03 N013 149.57(17) . . ?
N011 Fe03 N014 91.03(17) . . ?
N013 Fe03 N014 90.92(18) . . ?
C01C N00C Fe01 120.5(4) . . ?
C01E N00C Fe01 120.4(3) . . ?
C01E N00C C01C 119.0(4) . . ?
C019 N00K Fe01 128.2(3) . . ?
C019 N00K C01J 116.7(5) . . ?
C01J N00K Fe01 114.9(3) . . ?
N00W N00L Fe02 137.6(4) . . ?
N00W N00L C01F 107.4(4) . . ?
C01F N00L Fe02 112.6(4) . . ?
C02L N00M Fe02 114.0(4) . . ?
C02X N00M Fe02 127.6(4) . . ?
C02X N00M C02L 118.0(5) . . ?
C01B N00N Fe01 119.2(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 120.6(4) . . ?
C023 N00O Fe03 121.0(3) . . ?
C023 N00O C02E 120.9(5) . . ?
C02E N00O Fe03 115.8(4) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 105.4(4) . . ?
C01A N00P Fe01 115.1(3) . . ?
C01Q N00Q Fe03 116.6(4) . . ?
C01Q N00Q C032 120.7(5) . . ?
C032 N00Q Fe03 121.1(4) . . ?
C01K N00R C01H 117.7(5) . . ?
N011 N00S Fe01 140.1(3) . . ?
N011 N00S C01D 104.9(4) . . ?
C01D N00S Fe01 113.0(3) . . ?
N00Z N00T C028 111.4(4) . . ?
C021 N00U Fe02 118.7(4) . . ?
C02R N00U Fe02 119.5(4) . . ?
C02R N00U C021 121.1(5) . . ?
N00P N00V C01M 110.8(4) . . ?
N00L N00W Fe03 140.1(3) . . ?
N00L N00W C01W 107.3(4) . . ?
C01W N00W Fe03 112.0(3) . . ?
C01Y N00X Fe01 114.0(3) . . ?
C02G N00X Fe01 127.9(4) . . ?
C02G N00X C01Y 118.0(5) . . ?
C02K N00Y Fe02 115.1(4) . . ?
C034 N00Y Fe02 127.9(4) . . ?
C034 N00Y C02K 116.7(5) . . ?
N00T N00Z Fe02 138.1(3) . . ?
N00T N00Z C01X 105.6(4) . . ?
C01X N00Z Fe02 115.8(4) . . ?
C018 N010 C026 119.4(4) . . ?
N00S N011 Fe03 138.4(3) . . ?
N00S N011 C02M 108.9(4) . . ?
C02M N011 Fe03 111.5(3) . . ?
C01S N012 Fe02 119.1(4) . . ?
C02F N012 Fe02 119.6(4) . . ?
C02F N012 C01S 121.2(5) . . ?
C02V N013 Fe03 115.6(4) . . ?
C03O N013 Fe03 126.4(4) . . ?
C03O N013 C02V 117.9(5) . . ?
C02Q N014 Fe03 114.6(4) . . ?
C03G N014 Fe03 127.6(4) . . ?
C03G N014 C02Q 117.1(5) . . ?
C03U N016 C01T 119.0(5) . . ?
N010 C018 C028 117.2(4) . . ?
N010 C018 C02S 123.2(5) . . ?
C02S C018 C028 119.6(5) . . ?
C01V C019 N00K 122.2(5) . . ?
N00P C01A C01B 114.1(5) . . ?
N00P C01A C01P 110.3(5) . . ?
C01P C01A C01B 135.6(5) . . ?
N00N C01B C01A 110.6(4) . . ?
N00N C01B C01N 120.9(5) . . ?
C01N C01B C01A 128.4(5) . . ?
N00C C01C C01J 110.8(4) . . ?
N00C C01C C01R 121.4(5) . . ?
C01R C01C C01J 127.8(5) . . ?
N00S C01D C01E 114.5(5) . . ?
N00S C01D C02B 112.6(4) . . ?
C02B C01D C01E 132.9(5) . . ?
N00C C01E C01D 110.3(4) . . ?
N00C C01E C01Z 121.9(5) . . ?
C01Z C01E C01D 127.8(5) . . ?
N00L C01F C024 110.6(5) . . ?
N00L C01F C02F 115.3(5) . . ?
C024 C01F C02F 134.1(5) . . ?
N00N C01G C01U 120.7(5) . . ?
N00N C01G C01Y 111.3(4) . . ?
C01U C01G C01Y 127.8(5) . . ?
N00R C01H C01T 116.0(5) . . ?
N00R C01H C025 122.6(5) . . ?
C025 C01H C01T 121.4(5) . . ?
C029 N01I C03Q 117.3(5) . . ?
N00K C01J C01C 113.4(5) . . ?
N00K C01J C01O 122.8(5) . . ?
C01O C01J C01C 123.9(5) . . ?
N00R C01K C01M 118.3(5) . . ?
N00R C01K C02I 123.4(5) . . ?
C02I C01K C01M 118.3(5) . . ?
N015 C01L C03H 179.3(7) . . ?
N00V C01M C01K 119.1(5) . . ?
C01P C01M N00V 108.7(5) . . ?
C01P C01M C01K 132.1(5) . . ?
C01B C01N C02A 118.4(5) . . ?
C01J C01O C02P 119.4(5) . . ?
C01M C01P C01A 104.8(4) . . ?
N00Q C01Q C01W 114.1(5) . . ?
N00Q C01Q C02U 120.4(5) . . ?
C02U C01Q C01W 125.3(5) . . ?
C01C C01R C022 118.7(5) . . ?
N012 C01S C02K 111.9(5) . . ?
C02T C01S N012 119.7(6) . . ?
C02T C01S C02K 128.3(6) . . ?
N016 C01T C01H 116.7(5) . . ?
N016 C01T C020 121.1(5) . . ?
C020 C01T C01H 122.1(5) . . ?
C02A C01U C01G 119.3(5) . . ?
C019 C01V C02P 120.8(5) . . ?
N00W C01W C01Q 118.5(5) . . ?
N00W C01W C024 110.4(5) . . ?
C024 C01W C01Q 131.0(5) . . ?
N00Z C01X C021 112.2(5) . . ?
N00Z C01X C031 110.6(5) . . ?
C031 C01X C021 137.1(5) . . ?
N00X C01Y C01G 114.4(5) . . ?
N00X C01Y C02J 119.7(5) . . ?
C02J C01Y C01G 125.9(5) . . ?
C01E C01Z C022 118.8(5) . . ?
C027 C020 C01T 119.2(5) . . ?
N00U C021 C01X 112.3(5) . . ?
N00U C021 C03B 120.5(5) . . ?
C03B C021 C01X 127.0(5) . . ?
C01Z C022 C01R 120.2(5) . . ?
N00O C023 C02V 113.8(5) . . ?
N00O C023 C02Z 120.9(5) . . ?
C02Z C023 C02V 125.3(5) . . ?
C01F C024 C01W 104.2(5) . . ?
C01H C025 C037 119.7(5) . . ?
N010 C026 C029 117.7(5) . . ?
N010 C026 C03F 119.8(5) . . ?
C03F C026 C029 122.5(5) . . ?
C03I C027 C020 119.7(5) . . ?
N00T C028 C018 120.3(5) . . ?
N00T C028 C031 106.8(5) . . ?
C031 C028 C018 132.9(5) . . ?
N01I C029 C026 115.7(5) . . ?
N01I C029 C03S 121.1(6) . . ?
C03S C029 C026 123.1(5) . . ?
C01U C02A C01N 120.0(5) . . ?
C02M C02B C01D 102.9(4) . . ?
C02T C02C C02H 121.8(6) . . ?
C02O C02D C02G 119.8(5) . . ?
N00O C02E C02M 113.8(5) . . ?
N00O C02E C030 120.8(5) . . ?
C030 C02E C02M 125.4(5) . . ?
N012 C02F C01F 110.9(5) . . ?
N012 C02F C02H 120.3(5) . . ?
C02H C02F C01F 128.8(6) . . ?
N00X C02G C02D 123.2(5) . . ?
C02C C02H C02F 117.4(6) . . ?
C037 C02I C01K 118.0(6) . . ?
C02O C02J C01Y 121.2(5) . . ?
N00Y C02K C01S 113.2(5) . . ?
C02Y C02K N00Y 122.6(6) . . ?
C02Y C02K C01S 124.3(6) . . ?
N00M C02L C02R 113.4(5) . . ?
N00M C02L C03J 120.0(6) . . ?
C03J C02L C02R 126.6(6) . . ?
N011 C02M C02B 110.7(5) . . ?
N011 C02M C02E 118.8(4) . . ?
C02B C02M C02E 130.5(5) . . ?
C03D C02N C02V 119.4(6) . . ?
C02J C02O C02D 118.0(5) . . ?
C01V C02P C01O 118.0(5) . . ?
N014 C02Q C02W 122.0(6) . . ?
N014 C02Q C032 115.2(5) . . ?
C02W C02Q C032 122.8(5) . . ?
N00U C02R C02L 111.6(5) . . ?
N00U C02R C03T 120.1(6) . . ?
C03T C02R C02L 128.1(6) . . ?
C035 C02S C018 117.7(6) . . ?
C02C C02T C01S 119.4(6) . . ?
C039 C02U C01Q 119.4(6) . . ?
N013 C02V C023 115.2(5) . . ?
N013 C02V C02N 121.5(5) . . ?
C02N C02V C023 123.2(5) . . ?
C03C C02W C02Q 119.2(6) . . ?
N00M C02X C03R 124.2(6) . . ?
C02K C02Y C03L 119.6(6) . . ?
C033 C02Z C023 118.3(6) . . ?
C033 C030 C02E 117.5(5) . . ?
C01X C031 C028 105.6(5) . . ?
N00Q C032 C02Q 114.4(5) . . ?
N00Q C032 C036 120.7(6) . . ?
C036 C032 C02Q 124.9(6) . . ?
C02Z C033 C030 121.6(6) . . ?
N00Y C034 C03A 122.1(6) . . ?
C02S C035 C03F 119.1(5) . . ?
C039 C036 C032 118.0(6) . . ?
C02I C037 C025 118.6(6) . . ?
C02U C039 C036 120.7(6) . . ?
C03L C03A C034 120.3(6) . . ?
C03K C03B C021 117.8(6) . . ?
C02W C03C C03E 119.3(6) . . ?
C03W C03D C02N 119.6(5) . . ?
C03C C03E C03G 117.2(6) . . ?
C026 C03F C035 120.5(6) . . ?
N014 C03G C03E 125.2(6) . . ?
C027 C03I C03U 118.4(6) . . ?
C03P C03J C02L 120.6(7) . . ?
C03B C03K C03T 121.8(6) . . ?
C03A C03L C02Y 118.7(6) . . ?
C03Q C03M C03X 117.8(6) . . ?
N038 C03N C040 178.8(8) . . ?
N013 C03O C03W 123.8(6) . . ?
C03J C03P C03R 119.1(6) . . ?
C03M C03Q N01I 123.9(6) . . ?
C02X C03R C03P 118.0(6) . . ?
C029 C03S C03X 120.7(6) . . ?
C03K C03T C02R 118.7(6) . . ?
N016 C03U C03I 122.6(6) . . ?
F007 B03V F006 111.5(5) . . ?
F007 B03V F00B 110.2(5) . . ?
F007 B03V F00I 109.6(5) . . ?
F00B B03V F006 112.3(5) . . ?
F00B B03V F00I 107.5(5) . . ?
F00I B03V F006 105.5(5) . . ?
C03D C03W C03O 117.7(6) . . ?
C03M C03X C03S 119.2(7) . . ?
F004 B03Y F008 107.4(5) . . ?
F005 B03Y F004 109.0(5) . . ?
F005 B03Y F008 107.5(5) . . ?
F00A B03Y F004 110.6(5) . . ?
F00A B03Y F005 112.3(6) . . ?
F00A B03Y F008 109.8(5) . . ?
F009 B03Z F00G 109.1(7) . . ?
F00E B03Z F009 110.6(6) . . ?
F00E B03Z F00G 110.9(6) . . ?
F00E B03Z F00H 109.6(7) . . ?
F00H B03Z F009 110.9(6) . . ?
F00H B03Z F00G 105.7(6) . . ?
F00D B041 F00F 111.8(7) . . ?
F00D B041 F00J 111.6(6) . . ?
F00D B041 F017 109.1(7) . . ?
F00F B041 F017 107.5(6) . . ?
F00J B041 F00F 110.0(6) . . ?
F00J B041 F017 106.7(6) . . ?
N042 C043 C044 179.9(16) . . ?
N045 C047 C046 170(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 1.896(4) . ?
Fe01 N00K 2.004(5) . ?
Fe01 N00N 1.899(4) . ?
Fe01 N00P 1.962(4) . ?
Fe01 N00S 2.010(4) . ?
Fe01 N00X 1.978(5) . ?
Fe02 N00L 2.005(5) . ?
Fe02 N00M 1.976(5) . ?
Fe02 N00U 1.892(5) . ?
Fe02 N00Y 1.996(5) . ?
Fe02 N00Z 1.968(4) . ?
Fe02 N012 1.918(5) . ?
Fe03 N00O 2.123(5) . ?
Fe03 N00Q 2.109(5) . ?
Fe03 N00W 2.148(4) . ?
Fe03 N011 2.154(4) . ?
Fe03 N013 2.274(5) . ?
Fe03 N014 2.320(5) . ?
F004 B03Y 1.415(8) . ?
F005 B03Y 1.386(7) . ?
F006 B03V 1.393(8) . ?
F007 B03V 1.361(7) . ?
F008 B03Y 1.427(8) . ?
F009 B03Z 1.388(9) . ?
F00A B03Y 1.357(7) . ?
F00B B03V 1.374(8) . ?
N00C C01C 1.369(7) . ?
N00C C01E 1.365(7) . ?
F00D B041 1.374(9) . ?
F00E B03Z 1.362(9) . ?
F00F B041 1.380(9) . ?
F00G B03Z 1.421(10) . ?
F00H B03Z 1.378(9) . ?
F00I B03V 1.390(7) . ?
F00J B041 1.376(8) . ?
N00K C019 1.369(6) . ?
N00K C01J 1.372(6) . ?
N00L N00W 1.365(6) . ?
N00L C01F 1.379(7) . ?
N00M C02L 1.383(7) . ?
N00M C02X 1.337(7) . ?
N00N C01B 1.367(7) . ?
N00N C01G 1.351(7) . ?
N00O C023 1.344(7) . ?
N00O C02E 1.348(6) . ?
N00P N00V 1.350(6) . ?
N00P C01A 1.362(6) . ?
N00Q C01Q 1.343(7) . ?
N00Q C032 1.362(7) . ?
N00R C01H 1.361(7) . ?
N00R C01K 1.326(7) . ?
N00S N011 1.357(6) . ?
N00S C01D 1.376(6) . ?
N00T N00Z 1.346(6) . ?
N00T C028 1.372(6) . ?
N00U C021 1.363(7) . ?
N00U C02R 1.348(7) . ?
N00V C01M 1.376(6) . ?
N00W C01W 1.378(7) . ?
N00X C01Y 1.370(7) . ?
N00X C02G 1.348(7) . ?
N00Y C02K 1.384(7) . ?
N00Y C034 1.362(7) . ?
N00Z C01X 1.368(7) . ?
N010 C018 1.333(7) . ?
N010 C026 1.362(7) . ?
N011 C02M 1.370(7) . ?
N012 C01S 1.374(7) . ?
N012 C02F 1.357(7) . ?
N013 C02V 1.342(7) . ?
N013 C03O 1.327(7) . ?
N014 C02Q 1.343(7) . ?
N014 C03G 1.324(7) . ?
N015 C01L 1.147(7) . ?
N016 C01T 1.348(7) . ?
N016 C03U 1.344(8) . ?
F017 B041 1.383(9) . ?
C018 C028 1.464(7) . ?
C018 C02S 1.396(7) . ?
C019 C01V 1.369(7) . ?
C01A C01B 1.443(7) . ?
C01A C01P 1.426(7) . ?
C01B C01N 1.384(7) . ?
C01C C01J 1.474(7) . ?
C01C C01R 1.375(7) . ?
C01D C01E 1.466(7) . ?
C01D C02B 1.383(7) . ?
C01E C01Z 1.371(7) . ?
C01F C024 1.382(8) . ?
C01F C02F 1.448(8) . ?
C01G C01U 1.386(7) . ?
C01G C01Y 1.445(7) . ?
C01H C01T 1.505(8) . ?
C01H C025 1.366(8) . ?
N01I C029 1.336(7) . ?
N01I C03Q 1.364(8) . ?
C01J C01O 1.382(7) . ?
C01K C01M 1.493(7) . ?
C01K C02I 1.405(8) . ?
C01L C03H 1.440(8) . ?
C01M C01P 1.350(7) . ?
C01N C02A 1.404(8) . ?
C01O C02P 1.387(8) . ?
C01Q C01W 1.436(8) . ?
C01Q C02U 1.402(8) . ?
C01R C022 1.395(8) . ?
C01S C02K 1.463(8) . ?
C01S C02T 1.374(8) . ?
C01T C020 1.408(8) . ?
C01U C02A 1.384(8) . ?
C01V C02P 1.383(7) . ?
C01W C024 1.391(8) . ?
C01X C021 1.445(8) . ?
C01X C031 1.387(7) . ?
C01Y C02J 1.427(8) . ?
C01Z C022 1.387(8) . ?
C020 C027 1.387(8) . ?
C021 C03B 1.409(8) . ?
C023 C02V 1.465(7) . ?
C023 C02Z 1.401(8) . ?
C025 C037 1.390(8) . ?
C026 C029 1.492(8) . ?
C026 C03F 1.385(7) . ?
C027 C03I 1.371(8) . ?
C028 C031 1.394(8) . ?
C029 C03S 1.364(8) . ?
C02B C02M 1.374(7) . ?
C02C C02H 1.395(8) . ?
C02C C02T 1.365(8) . ?
C02D C02G 1.389(8) . ?
C02D C02O 1.379(8) . ?
C02E C02M 1.466(7) . ?
C02E C030 1.410(8) . ?
C02F C02H 1.400(8) . ?
C02I C037 1.389(8) . ?
C02J C02O 1.366(8) . ?
C02K C02Y 1.377(8) . ?
C02L C02R 1.450(8) . ?
C02L C03J 1.390(8) . ?
C02N C02V 1.409(8) . ?
C02N C03D 1.385(8) . ?
C02Q C02W 1.412(8) . ?
C02Q C032 1.482(8) . ?
C02R C03T 1.394(8) . ?
C02S C035 1.380(8) . ?
C02U C039 1.369(8) . ?
C02W C03C 1.378(9) . ?
C02X C03R 1.379(8) . ?
C02Y C03L 1.385(9) . ?
C02Z C033 1.368(8) . ?
C030 C033 1.388(8) . ?
C032 C036 1.409(8) . ?
C034 C03A 1.389(8) . ?
C035 C03F 1.392(8) . ?
C036 C039 1.386(9) . ?
N038 C03N 1.123(8) . ?
C03A C03L 1.372(9) . ?
C03B C03K 1.364(8) . ?
C03C C03E 1.379(8) . ?
C03D C03W 1.355(8) . ?
C03E C03G 1.400(8) . ?
C03I C03U 1.407(8) . ?
C03J C03P 1.381(9) . ?
C03K C03T 1.384(9) . ?
C03M C03Q 1.359(9) . ?
C03M C03X 1.362(9) . ?
C03N C040 1.478(9) . ?
C03O C03W 1.419(8) . ?
C03P C03R 1.387(10) . ?
C03S C03X 1.376(9) . ?
N042 C043 1.120(17) . ?
C043 C044 1.541(17) . ?
N045 C047 1.136(13) . ?
C046 C047 1.391(13) . ?
