#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709889.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_7709889
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 H61 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H73 B4 F16 Fe2.92 N28'
_chemical_formula_weight         2177.18
_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 0.864
_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  0.2926
_diffrn_reflns_av_unetI/netI     0.4647
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.864
_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       -30
_diffrn_reflns_number            192652
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         1.875
_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    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2218
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0062(6)
_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   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2358
_refine_ls_R_factor_gt           0.0792
_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)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9850
_reflns_number_total             17990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_1ns
_cod_database_code               7709889
_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), 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 0.66599(4) 0.58189(4) 0.85157(2) 0.0496(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75312(5) 0.42059(4) 0.62467(2) 0.0526(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90286(5) 0.69629(5) 0.73362(3) 0.0484(2) Uani 0.92 1 d . . P . .
F004 F 0.8658(2) 0.95075(19) 0.56806(11) 0.0690(7) Uani 1 1 d . . . . .
F005 F 0.8310(2) 0.97447(19) 0.47689(11) 0.0702(7) Uani 1 1 d . . . . .
F006 F 0.3843(2) 0.7320(2) 0.63887(13) 0.0817(8) Uani 1 1 d . . . . .
F007 F 0.2793(3) 0.6994(2) 0.55848(12) 0.0850(9) Uani 1 1 d . . . . .
F008 F 0.7063(2) 0.8879(2) 0.52359(12) 0.0796(8) Uani 1 1 d . . . . .
F009 F 0.8324(2) 0.1066(2) 0.84688(14) 0.0902(10) Uani 1 1 d . . . . .
F00A F 0.8286(3) 0.8247(2) 0.50348(13) 0.0909(10) Uani 1 1 d . . . . .
F00B F 0.4096(2) 0.6397(3) 0.56733(13) 0.0910(10) Uani 1 1 d . . . . .
N00C N 0.6632(3) 0.4675(2) 0.88890(14) 0.0490(8) Uani 1 1 d . . . . .
F00D F 1.4257(3) 0.8246(3) 0.87041(14) 0.0966(11) Uani 1 1 d . . . . .
F00E F 0.9453(3) 0.1099(3) 0.92106(13) 0.0982(11) Uani 1 1 d . . . . .
F00F F 1.2721(2) 0.7659(2) 0.90032(17) 0.0968(11) Uani 1 1 d . . . . .
F00G F 0.8046(3) 0.1532(2) 0.93222(15) 0.0964(10) Uani 1 1 d . . . . .
F00H F 0.9290(2) 0.2499(2) 0.89128(15) 0.0912(10) Uani 1 1 d . . . . .
F00I F 0.2830(2) 0.5827(2) 0.61752(14) 0.0905(10) Uani 1 1 d . . . . .
F00J F 1.3447(2) 0.9270(2) 0.90017(15) 0.0898(10) Uani 1 1 d . . . . .
N00K N 0.5415(3) 0.5640(2) 0.88936(14) 0.0500(8) Uani 1 1 d . . . . .
N00L N 0.7252(3) 0.5427(3) 0.64660(13) 0.0508(8) Uani 1 1 d . . . . .
N00M N 0.8296(3) 0.4928(3) 0.56727(15) 0.0570(9) Uani 1 1 d . . . . .
N00N N 0.6588(3) 0.6973(2) 0.81880(14) 0.0508(8) Uani 1 1 d . . . . .
N00O N 1.0320(3) 0.6494(3) 0.74603(15) 0.0551(9) Uani 1 1 d . . . . .
N00P N 0.5770(2) 0.5260(2) 0.78299(14) 0.0464(8) Uani 1 1 d . . . . .
N00Q N 0.8362(3) 0.8074(3) 0.72198(16) 0.0598(9) Uani 1 1 d . . . . .
N00R N 0.4367(3) 0.2844(3) 0.67553(14) 0.0537(9) Uani 1 1 d . . . . .
N00S N 0.7899(3) 0.5577(3) 0.82801(14) 0.0514(8) Uani 1 1 d . . . . .
N00T N 0.6429(3) 0.3146(3) 0.72031(14) 0.0540(9) Uani 1 1 d . . . . .
H00T H 0.581269 0.314264 0.708845 0.065 Uiso 1 1 calc R . . . .
N00U N 0.8855(3) 0.4359(3) 0.65819(15) 0.0569(9) Uani 1 1 d . . . . .
N00V N 0.5270(3) 0.4385(2) 0.75819(14) 0.0510(8) Uani 1 1 d . . . . .
N00W N 0.7774(3) 0.6308(2) 0.67226(13) 0.0516(8) Uani 1 1 d . . . . .
N00X N 0.7551(3) 0.6784(2) 0.90839(14) 0.0516(8) Uani 1 1 d . . . . .
N00Y N 0.7339(3) 0.2893(3) 0.58828(15) 0.0599(10) Uani 1 1 d . . . . .
N00Z N 0.7238(3) 0.3578(2) 0.69463(14) 0.0527(9) Uani 1 1 d . . . . .
N010 N 0.5137(3) 0.2545(2) 0.80343(14) 0.0528(9) Uani 1 1 d . . . . .
N011 N 0.8706(3) 0.6030(3) 0.80046(13) 0.0509(8) Uani 1 1 d . . . . .
N012 N 0.6205(3) 0.3947(3) 0.58697(15) 0.0558(9) Uani 1 1 d . . . . .
N013 N 1.0010(3) 0.7567(3) 0.66663(16) 0.0621(10) Uani 1 1 d . . . . .
N014 N 0.9934(3) 0.8250(3) 0.79531(17) 0.0614(10) Uani 1 1 d . . . . .
N015 N 1.1152(3) 0.4888(3) 0.96027(18) 0.0689(11) Uani 1 1 d . . . . .
N016 N 0.5075(3) 0.1311(3) 0.67591(17) 0.0650(10) Uani 1 1 d . . . . .
F017 F 1.4074(3) 0.8404(3) 0.95988(15) 0.1058(11) Uani 1 1 d . . . . .
C018 C 0.5918(3) 0.2209(3) 0.80050(17) 0.0500(10) Uani 1 1 d . . . . .
C019 C 0.4810(3) 0.6217(3) 0.88826(17) 0.0517(10) Uani 1 1 d . . . . .
H019 H 0.501093 0.681454 0.871017 0.062 Uiso 1 1 calc R . . . .
C01A C 0.5454(3) 0.5916(3) 0.75246(17) 0.0501(10) Uani 1 1 d . . . . .
C01B C 0.5913(3) 0.6909(3) 0.77285(17) 0.0511(10) Uani 1 1 d . . . . .
C01C C 0.5853(3) 0.4248(3) 0.91755(17) 0.0513(10) Uani 1 1 d . . . . .
C01D C 0.8172(3) 0.4875(3) 0.85637(17) 0.0503(10) Uani 1 1 d . . . . .
C01E C 0.7407(3) 0.4300(3) 0.88871(17) 0.0502(10) Uani 1 1 d . . . . .
C01F C 0.6394(3) 0.5525(3) 0.61752(18) 0.0535(10) Uani 1 1 d . . . . .
C01G C 0.7076(3) 0.7833(3) 0.84570(17) 0.0538(10) Uani 1 1 d . . . . .
C01H C 0.3768(3) 0.2035(3) 0.64661(17) 0.0523(10) Uani 1 1 d . . . . .
N01I N 0.3599(3) 0.3290(3) 0.81003(18) 0.0702(11) Uani 1 1 d . . . . .
C01J C 0.5126(3) 0.4799(3) 0.91553(17) 0.0515(10) Uani 1 1 d . . . . .
C01K C 0.3999(3) 0.3596(3) 0.67930(17) 0.0515(10) Uani 1 1 d . . . . .
C01L C 1.1019(3) 0.5634(4) 0.96267(19) 0.0606(12) Uani 1 1 d . . . . .
C01M C 0.4635(3) 0.4475(3) 0.71363(18) 0.0543(10) Uani 1 1 d . . . . .
C01N C 0.5708(3) 0.7728(3) 0.75340(18) 0.0552(11) Uani 1 1 d . . . . .
H01N H 0.523454 0.768478 0.721749 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4229(3) 0.4514(3) 0.93921(17) 0.0542(10) Uani 1 1 d . . . . .
H01O H 0.404291 0.392378 0.957245 0.065 Uiso 1 1 calc R . . . .
C01P C 0.4720(3) 0.5429(3) 0.70843(17) 0.0529(10) Uani 1 1 d . . . . .
H01P H 0.436644 0.570399 0.681341 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7622(4) 0.7929(3) 0.67999(19) 0.0587(11) Uani 1 1 d . . . . .
C01R C 0.5813(3) 0.3419(3) 0.94471(17) 0.0539(11) Uani 1 1 d . . . . .
H01R H 0.525410 0.311536 0.963652 0.065 Uiso 1 1 calc R . . . .
C01S C 0.5736(3) 0.3065(3) 0.55952(18) 0.0569(11) Uani 1 1 d . . . . .
C01T C 0.4221(3) 0.1198(3) 0.64381(18) 0.0535(10) Uani 1 1 d . . . . .
C01U C 0.6910(3) 0.8682(3) 0.82724(18) 0.0564(11) Uani 1 1 d . . . . .
H01U H 0.726963 0.929043 0.845820 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3928(3) 0.5973(3) 0.91086(18) 0.0587(11) Uani 1 1 d . . . . .
H01V H 0.352716 0.639664 0.909387 0.070 Uiso 1 1 calc R . . . .
C01W C 0.7231(3) 0.6933(3) 0.65753(18) 0.0527(10) Uani 1 1 d . . . . .
C01X C 0.8036(3) 0.3434(3) 0.72618(18) 0.0546(10) Uani 1 1 d . . . . .
C01Y C 0.7696(3) 0.7730(3) 0.89558(18) 0.0537(10) Uani 1 1 d . . . . .
C01Z C 0.7409(3) 0.3474(3) 0.91544(17) 0.0540(10) Uani 1 1 d . . . . .
H01Z H 0.795152 0.321347 0.914212 0.065 Uiso 1 1 calc R . . . .
C020 C 0.3744(3) 0.0367(3) 0.60936(19) 0.0590(11) Uani 1 1 d . . . . .
H020 H 0.313485 0.031049 0.586525 0.071 Uiso 1 1 calc R . . . .
C021 C 0.8988(4) 0.3887(3) 0.70541(19) 0.0575(11) Uani 1 1 d . . . . .
C022 C 0.6612(3) 0.3029(3) 0.94403(18) 0.0550(10) Uani 1 1 d . . . . .
H022 H 0.660468 0.246336 0.963088 0.066 Uiso 1 1 calc R . . . .
C023 C 1.1131(3) 0.6906(3) 0.72035(18) 0.0550(11) Uani 1 1 d . . . . .
C024 C 0.6366(3) 0.6463(3) 0.62291(18) 0.0555(11) Uani 1 1 d . . . . .
H024 H 0.586710 0.672474 0.606586 0.067 Uiso 1 1 calc R . . . .
C025 C 0.2821(3) 0.1940(3) 0.62148(19) 0.0561(11) Uani 1 1 d . . . . .
H025 H 0.241972 0.134947 0.602352 0.067 Uiso 1 1 calc R . . . .
C026 C 0.4378(4) 0.2061(3) 0.83151(18) 0.0564(11) Uani 1 1 d . . . . .
C027 C 0.4178(4) -0.0377(3) 0.6091(2) 0.0615(12) Uani 1 1 d . . . . .
H027 H 0.386648 -0.095280 0.586293 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6688(4) 0.2713(3) 0.76641(17) 0.0547(11) Uani 1 1 d . . . . .
C029 C 0.3503(3) 0.2441(3) 0.83231(19) 0.0574(11) Uani 1 1 d . . . . .
C02A C 0.6220(4) 0.8622(3) 0.78174(18) 0.0571(11) Uani 1 1 d . . . . .
H02A H 0.608784 0.919275 0.769386 0.069 Uiso 1 1 calc R . . . .
C02B C 0.9131(3) 0.4878(3) 0.84955(18) 0.0539(10) Uani 1 1 d . . . . .
H02B H 0.949342 0.447399 0.865515 0.065 Uiso 1 1 calc R . . . .
C02C C 0.4298(4) 0.3561(4) 0.53322(18) 0.0647(13) Uani 1 1 d . . . . .
H02C H 0.362885 0.342054 0.515607 0.078 Uiso 1 1 calc R . . . .
C02D C 0.8743(3) 0.7353(4) 0.9902(2) 0.0613(11) Uani 1 1 d . . . . .
H02D H 0.908085 0.720442 1.023135 0.074 Uiso 1 1 calc R . . . .
C02E C 1.0384(3) 0.5962(3) 0.79013(17) 0.0548(11) Uani 1 1 d . . . . .
C02F C 0.5740(3) 0.4644(3) 0.58677(18) 0.0571(11) Uani 1 1 d . . . . .
C02G C 0.8062(3) 0.6617(3) 0.95545(18) 0.0591(11) Uani 1 1 d . . . . .
H02G H 0.795167 0.596699 0.965308 0.071 Uiso 1 1 calc R . . . .
C02H C 0.4789(3) 0.4479(3) 0.55960(17) 0.0570(11) Uani 1 1 d . . . . .
H02H H 0.447296 0.497317 0.558685 0.068 Uiso 1 1 calc R . . . .
C02I C 0.3053(3) 0.3573(4) 0.65386(18) 0.0595(11) Uani 1 1 d . . . . .
H02I H 0.282164 0.412133 0.656543 0.071 Uiso 1 1 calc R . . . .
C02J C 0.8397(3) 0.8487(3) 0.92891(19) 0.0595(11) Uani 1 1 d . . . . .
H02J H 0.851148 0.913578 0.918764 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6400(4) 0.2451(3) 0.56158(18) 0.0590(12) Uani 1 1 d . . . . .
C02L C 0.9327(4) 0.5218(3) 0.58118(19) 0.0604(12) Uani 1 1 d . . . . .
C02M C 0.9441(3) 0.5605(3) 0.81408(17) 0.0503(10) Uani 1 1 d . . . . .
C02N C 1.1650(3) 0.7841(3) 0.63669(19) 0.0583(11) Uani 1 1 d . . . . .
H02N H 1.230406 0.777418 0.642789 0.070 Uiso 1 1 calc R . . . .
C02O C 0.8922(3) 0.8297(3) 0.9763(2) 0.0619(12) Uani 1 1 d . . . . .
H02O H 0.939747 0.880908 0.998849 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3616(3) 0.5097(3) 0.93618(19) 0.0579(11) Uani 1 1 d . . . . .
H02P H 0.299253 0.490675 0.951060 0.069 Uiso 1 1 calc R . . . .
C02Q C 0.9600(3) 0.9033(3) 0.7925(2) 0.0601(11) Uani 1 1 d . . . . .
C02R C 0.9637(3) 0.4806(3) 0.63139(19) 0.0605(12) Uani 1 1 d . . . . .
C02S C 0.6015(4) 0.1407(3) 0.82789(19) 0.0628(12) Uani 1 1 d . . . . .
H02S H 0.659096 0.119931 0.826020 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4778(4) 0.2865(4) 0.53271(18) 0.0649(13) Uani 1 1 d . . . . .
H02T H 0.444947 0.225093 0.513979 0.078 Uiso 1 1 calc R . . . .
C02U C 0.7322(4) 0.8698(3) 0.65919(19) 0.0601(11) Uani 1 1 d . . . . .
H02U H 0.681371 0.859359 0.628586 0.072 Uiso 1 1 calc R . . . .
C02V C 1.0946(3) 0.7473(3) 0.67326(19) 0.0555(11) Uani 1 1 d . . . . .
C02W C 0.9970(4) 0.9819(4) 0.8319(2) 0.0669(13) Uani 1 1 d . . . . .
H02W H 0.972799 1.036249 0.829042 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7929(4) 0.5247(3) 0.52035(19) 0.0627(12) Uani 1 1 d . . . . .
H02X H 0.722138 0.504246 0.510182 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.6114(4) 0.1515(4) 0.53845(19) 0.0669(13) Uani 1 1 d . . . . .
H02Y H 0.544752 0.122497 0.520997 0.080 Uiso 1 1 calc R . . . .
C02Z C 1.2061(3) 0.6789(4) 0.7386(2) 0.0629(12) Uani 1 1 d . . . . .
H02Z H 1.262908 0.706772 0.719752 0.076 Uiso 1 1 calc R . . . .
C030 C 1.1303(3) 0.5832(3) 0.81107(19) 0.0604(11) Uani 1 1 d . . . . .
H030 H 1.134697 0.546241 0.842449 0.072 Uiso 1 1 calc R . . . .
C031 C 0.7717(3) 0.2894(3) 0.77114(18) 0.0538(10) Uani 1 1 d . . . . .
H031 H 0.812265 0.269202 0.799181 0.065 Uiso 1 1 calc R . . . .
C032 C 0.8798(3) 0.8977(3) 0.7467(2) 0.0590(11) Uani 1 1 d . . . . .
C033 C 1.2145(4) 0.6256(3) 0.78477(19) 0.0631(12) Uani 1 1 d . . . . .
H033 H 1.277701 0.618281 0.798246 0.076 Uiso 1 1 calc R . . . .
C034 C 0.8004(4) 0.2383(3) 0.59043(19) 0.0605(11) Uani 1 1 d . . . . .
H034 H 0.866319 0.267705 0.608740 0.073 Uiso 1 1 calc R . . . .
C035 C 0.5251(4) 0.0916(3) 0.8581(2) 0.0628(12) Uani 1 1 d . . . . .
H035 H 0.529648 0.036936 0.877748 0.075 Uiso 1 1 calc R . . . .
C036 C 0.8511(4) 0.9772(3) 0.7287(2) 0.0633(12) Uani 1 1 d . . . . .
H036 H 0.881111 1.039677 0.746621 0.076 Uiso 1 1 calc R . . . .
C037 C 0.2462(4) 0.2730(4) 0.62466(19) 0.0640(12) Uani 1 1 d . . . . .
H037 H 0.181418 0.269104 0.606880 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6358(3) 0.7812(4) 1.0039(2) 0.0852(14) Uani 1 1 d . . . . .
C039 C 0.7779(4) 0.9620(4) 0.6840(2) 0.0662(13) Uani 1 1 d . . . . .
H039 H 0.758604 1.015173 0.670105 0.079 Uiso 1 1 calc R . . . .
C03A C 0.7764(4) 0.1457(3) 0.5672(2) 0.0698(14) Uani 1 1 d . . . . .
H03A H 0.825522 0.112678 0.569182 0.084 Uiso 1 1 calc R . . . .
C03B C 0.9928(3) 0.3834(4) 0.7248(2) 0.0641(12) Uani 1 1 d . . . . .
H03B H 1.001862 0.348735 0.756570 0.077 Uiso 1 1 calc R . . . .
C03C C 1.0693(4) 0.9794(3) 0.8752(2) 0.0695(13) Uani 1 1 d . . . . .
H03C H 1.094067 1.031351 0.902590 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1376(3) 0.8307(3) 0.5912(2) 0.0613(12) Uani 1 1 d . . . . .
H03D H 1.184226 0.856028 0.565641 0.074 Uiso 1 1 calc R . . . .
C03E C 1.1047(4) 0.9004(4) 0.8777(2) 0.0691(13) Uani 1 1 d . . . . .
H03E H 1.154910 0.896803 0.906229 0.083 Uiso 1 1 calc R . . . .
C03F C 0.4422(4) 0.1242(3) 0.8589(2) 0.0638(12) Uani 1 1 d . . . . .
H03F H 0.388142 0.090466 0.878324 0.077 Uiso 1 1 calc R . . . .
C03G C 1.0636(4) 0.8258(3) 0.8365(2) 0.0658(12) Uani 1 1 d . . . . .
H03G H 1.087986 0.771491 0.838153 0.079 Uiso 1 1 calc R . . . .
C03H C 1.0831(4) 0.6558(4) 0.9652(2) 0.0728(14) Uani 1 1 d . . . . .
H03H H 1.023093 0.652779 0.939707 0.109 Uiso 1 1 calc GR . . . .
H03N H 1.141053 0.706217 0.954479 0.109 Uiso 1 1 calc GR . . . .
H03V H 1.072318 0.671152 1.002998 0.109 Uiso 1 1 calc GR . . . .
C03I C 0.5058(4) -0.0266(3) 0.6420(2) 0.0672(13) Uani 1 1 d . . . . .
H03I H 0.536605 -0.076559 0.642699 0.081 Uiso 1 1 calc R . . . .
C03J C 0.9957(4) 0.5847(4) 0.5482(2) 0.0726(14) Uani 1 1 d . . . . .
H03J H 1.066476 0.605027 0.558217 0.087 Uiso 1 1 calc R . . . .
C03K C 1.0725(4) 0.4290(4) 0.6976(2) 0.0689(13) Uani 1 1 d . . . . .
H03K H 1.137655 0.426782 0.711123 0.083 Uiso 1 1 calc R . . . .
C03L C 0.6798(4) 0.1006(4) 0.5408(2) 0.0701(13) Uani 1 1 d . . . . .
H03L H 0.661688 0.036399 0.524825 0.084 Uiso 1 1 calc R . . . .
C03M C 0.1978(4) 0.3252(4) 0.8349(2) 0.0662(12) Uani 1 1 d . . . . .
H03M H 0.145530 0.354122 0.834755 0.079 Uiso 1 1 calc R . . . .
C03N C 0.6378(4) 0.8566(4) 0.9914(2) 0.0706(13) Uani 1 1 d . . . . .
C03O C 0.9770(4) 0.8007(4) 0.6220(2) 0.0704(14) Uani 1 1 d . . . . .
H03O H 0.910929 0.805862 0.616036 0.084 Uiso 1 1 calc R . . . .
C03P C 0.9555(4) 0.6169(4) 0.5017(2) 0.0759(15) Uani 1 1 d . . . . .
H03P H 0.997783 0.660897 0.479706 0.091 Uiso 1 1 calc R . . . .
C03Q C 0.2828(4) 0.3677(4) 0.8112(2) 0.0741(14) Uani 1 1 d . . . . .
H03Q H 0.288662 0.427485 0.794531 0.089 Uiso 1 1 calc R . . . .
C03R C 0.8522(4) 0.5847(4) 0.4869(2) 0.0727(14) Uani 1 1 d . . . . .
H03R H 0.823280 0.604193 0.453881 0.087 Uiso 1 1 calc R . . . .
C03S C 0.2676(4) 0.2000(4) 0.8578(3) 0.0852(17) Uani 1 1 d . . . . .
H03S H 0.263243 0.141058 0.875122 0.102 Uiso 1 1 calc R . . . .
C03T C 1.0604(4) 0.4780(4) 0.6508(2) 0.0683(13) Uani 1 1 d . . . . .
H03T H 1.116392 0.509379 0.632103 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5499(4) 0.0591(4) 0.6747(2) 0.0746(14) Uani 1 1 d . . . . .
H03U H 0.612071 0.067147 0.696892 0.089 Uiso 1 1 calc R . . . .
B03V B 0.3401(4) 0.6660(4) 0.5947(2) 0.0567(13) Uani 1 1 d . . . . .
C03W C 1.0433(4) 0.8398(4) 0.5833(2) 0.0692(13) Uani 1 1 d . . . . .
H03W H 1.023103 0.871650 0.552578 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1904(4) 0.2404(4) 0.8587(3) 0.0908(18) Uani 1 1 d . . . . .
H03X H 0.132560 0.208776 0.875930 0.109 Uiso 1 1 calc R . . . .
B03Y B 0.8085(4) 0.9088(4) 0.5175(2) 0.0638(14) Uani 1 1 d . . . . .
B03Z B 0.8796(5) 0.1541(4) 0.8968(2) 0.0688(15) Uani 1 1 d . . . . .
C040 C 0.6384(5) 0.9534(4) 0.9754(3) 0.0864(17) Uani 1 1 d . . . . .
H04A H 0.588500 0.947617 0.943054 0.130 Uiso 1 1 calc GR . . . .
H04B H 0.705307 0.989210 0.966087 0.130 Uiso 1 1 calc GR . . . .
H04C H 0.621900 0.988015 1.006198 0.130 Uiso 1 1 calc GR . . . .
B041 B 1.3623(5) 0.8393(4) 0.9068(3) 0.0721(16) Uani 1 1 d . . . . .
N042 N 1.2024(7) 1.0020(9) 0.7492(5) 0.190(5) Uani 1 1 d . . . . .
C043 C 1.2658(8) 0.9698(7) 0.7532(3) 0.117(3) Uani 1 1 d . . . . .
C044 C 1.3527(7) 0.9296(6) 0.7569(3) 0.136(3) Uani 1 1 d . . . . .
H04D H 1.352366 0.895594 0.721527 0.204 Uiso 1 1 calc GR . . . .
H04E H 1.346722 0.884290 0.786479 0.204 Uiso 1 1 calc GR . . . .
H04F H 1.415763 0.982648 0.764927 0.204 Uiso 1 1 calc GR . . . .
N045 N 0.9934(6) 1.1957(6) 0.6520(6) 0.233(6) Uani 1 1 d . . . . .
C046 C 1.0557(5) 1.0503(5) 0.6485(4) 0.122(3) Uani 1 1 d . . . . .
H04G H 1.083103 1.048626 0.613272 0.183 Uiso 1 1 calc GR . . . .
H04H H 0.999187 0.991441 0.650274 0.183 Uiso 1 1 calc GR . . . .
H04I H 1.108093 1.053908 0.679232 0.183 Uiso 1 1 calc GR . . . .
C047 C 1.0219(7) 1.1323(6) 0.6525(6) 0.184(6) 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 79.95(14) . . ?
N00C Fe01 N00P 100.57(14) . . ?
N00C Fe01 N00S 79.82(14) . . ?
N00C Fe01 N00X 98.65(14) . . ?
N00K Fe01 N00S 159.77(14) . . ?
N00N Fe01 N00C 174.23(15) . . ?
N00N Fe01 N00K 94.41(15) . . ?
N00N Fe01 N00P 80.30(14) . . ?
N00N Fe01 N00S 105.81(15) . . ?
N00N Fe01 N00X 80.49(15) . . ?
N00P Fe01 N00K 87.77(14) . . ?
N00P Fe01 N00S 96.25(14) . . ?
N00P Fe01 N00X 160.76(14) . . ?
N00X Fe01 N00K 94.77(14) . . ?
N00X Fe01 N00S 87.95(15) . . ?
N00L Fe02 N00Y 160.21(16) . . ?
N00M Fe02 N00L 87.66(15) . . ?
N00M Fe02 N00Y 94.66(15) . . ?
N00U Fe02 N00L 105.01(15) . . ?
N00U Fe02 N00M 80.70(16) . . ?
N00U Fe02 N00Y 94.76(16) . . ?
N00U Fe02 N00Z 79.78(15) . . ?
N00U Fe02 N012 174.54(16) . . ?
N00Z Fe02 N00L 95.75(14) . . ?
N00Z Fe02 N00M 160.40(16) . . ?
N00Z Fe02 N00Y 88.63(14) . . ?
N012 Fe02 N00L 80.34(15) . . ?
N012 Fe02 N00M 98.66(15) . . ?
N012 Fe02 N00Y 79.88(17) . . ?
N012 Fe02 N00Z 100.93(15) . . ?
N00O Fe03 N00W 123.60(14) . . ?
N00O Fe03 N011 77.61(13) . . ?
N00O Fe03 N013 72.34(14) . . ?
N00O Fe03 N014 85.30(14) . . ?
N00Q Fe03 N00O 150.73(14) . . ?
N00Q Fe03 N00W 77.49(15) . . ?
N00Q Fe03 N011 120.72(15) . . ?
N00Q Fe03 N013 88.75(14) . . ?
N00Q Fe03 N014 72.74(14) . . ?
N00W Fe03 N013 90.72(14) . . ?
N00W Fe03 N014 150.09(14) . . ?
N011 Fe03 N00W 102.20(13) . . ?
N011 Fe03 N013 149.59(15) . . ?
N011 Fe03 N014 90.72(13) . . ?
N013 Fe03 N014 91.40(14) . . ?
C01C N00C Fe01 120.1(3) . . ?
C01E N00C Fe01 120.3(3) . . ?
C01E N00C C01C 119.5(4) . . ?
C019 N00K Fe01 127.9(3) . . ?
C01J N00K Fe01 114.2(3) . . ?
C01J N00K C019 117.7(4) . . ?
N00W N00L Fe02 137.5(3) . . ?
N00W N00L C01F 107.2(4) . . ?
C01F N00L Fe02 113.0(3) . . ?
C02L N00M Fe02 114.1(3) . . ?
C02X N00M Fe02 127.6(3) . . ?
C02X N00M C02L 117.9(4) . . ?
C01B N00N Fe01 118.9(3) . . ?
C01G N00N Fe01 119.5(3) . . ?
C01G N00N C01B 120.7(4) . . ?
C023 N00O Fe03 120.6(3) . . ?
C023 N00O C02E 121.0(4) . . ?
C02E N00O Fe03 116.3(3) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 106.1(3) . . ?
C01A N00P Fe01 114.5(3) . . ?
C01Q N00Q Fe03 116.8(3) . . ?
C01Q N00Q C032 119.8(4) . . ?
C032 N00Q Fe03 121.7(3) . . ?
C01K N00R C01H 117.1(4) . . ?
N011 N00S Fe01 139.2(3) . . ?
C01D N00S Fe01 113.4(3) . . ?
C01D N00S N011 105.6(3) . . ?
N00Z N00T C028 111.4(4) . . ?
C021 N00U Fe02 119.0(3) . . ?
C02R N00U Fe02 119.3(3) . . ?
C02R N00U C021 121.0(4) . . ?
N00P N00V C01M 110.1(3) . . ?
N00L N00W Fe03 140.5(3) . . ?
N00L N00W C01W 106.8(3) . . ?
C01W N00W Fe03 112.1(3) . . ?
C01Y N00X Fe01 114.3(3) . . ?
C02G N00X Fe01 127.9(3) . . ?
C02G N00X C01Y 117.7(4) . . ?
C02K N00Y Fe02 114.9(3) . . ?
C034 N00Y Fe02 127.7(3) . . ?
C034 N00Y C02K 117.2(4) . . ?
N00T N00Z Fe02 138.3(3) . . ?
N00T N00Z C01X 105.5(3) . . ?
C01X N00Z Fe02 115.8(3) . . ?
C018 N010 C026 119.3(4) . . ?
N00S N011 Fe03 138.8(3) . . ?
C02M N011 Fe03 112.3(3) . . ?
C02M N011 N00S 107.6(3) . . ?
C01S N012 Fe02 119.6(3) . . ?
C02F N012 Fe02 119.8(3) . . ?
C02F N012 C01S 120.5(4) . . ?
C02V N013 Fe03 115.8(3) . . ?
C03O N013 Fe03 127.3(3) . . ?
C03O N013 C02V 116.9(4) . . ?
C02Q N014 Fe03 114.5(3) . . ?
C03G N014 Fe03 127.7(3) . . ?
C03G N014 C02Q 117.3(4) . . ?
C01T N016 C03U 118.1(4) . . ?
N010 C018 C028 117.5(4) . . ?
N010 C018 C02S 122.8(4) . . ?
C02S C018 C028 119.7(4) . . ?
N00K C019 C01V 122.7(4) . . ?
N00P C01A C01B 114.4(4) . . ?
N00P C01A C01P 110.0(4) . . ?
C01P C01A C01B 135.6(4) . . ?
N00N C01B C01A 110.9(4) . . ?
N00N C01B C01N 120.7(4) . . ?
C01N C01B C01A 128.2(4) . . ?
N00C C01C C01J 111.1(4) . . ?
N00C C01C C01R 121.3(4) . . ?
C01R C01C C01J 127.7(4) . . ?
N00S C01D C01E 114.4(4) . . ?
N00S C01D C02B 112.4(4) . . ?
C02B C01D C01E 133.2(4) . . ?
N00C C01E C01D 110.8(4) . . ?
N00C C01E C01Z 121.6(4) . . ?
C01Z C01E C01D 127.6(4) . . ?
N00L C01F C024 111.0(4) . . ?
N00L C01F C02F 114.8(4) . . ?
C024 C01F C02F 134.2(4) . . ?
N00N C01G C01U 120.8(4) . . ?
N00N C01G C01Y 111.8(4) . . ?
C01U C01G C01Y 127.3(4) . . ?
N00R C01H C01T 115.0(4) . . ?
N00R C01H C025 123.9(4) . . ?
C025 C01H C01T 121.1(4) . . ?
C029 N01I C03Q 118.1(4) . . ?
N00K C01J C01C 114.1(4) . . ?
N00K C01J C01O 121.8(4) . . ?
C01O C01J C01C 124.1(4) . . ?
N00R C01K C01M 117.4(4) . . ?
N00R C01K C02I 122.9(4) . . ?
C02I C01K C01M 119.6(4) . . ?
N015 C01L C03H 178.7(5) . . ?
N00V C01M C01K 119.9(4) . . ?
C01P C01M N00V 109.4(4) . . ?
C01P C01M C01K 130.7(4) . . ?
C01B C01N C02A 118.2(4) . . ?
C02P C01O C01J 119.3(4) . . ?
C01M C01P C01A 104.4(4) . . ?
N00Q C01Q C01W 113.8(4) . . ?
N00Q C01Q C02U 121.1(4) . . ?
C02U C01Q C01W 125.0(4) . . ?
C01C C01R C022 119.0(4) . . ?
N012 C01S C02K 111.4(4) . . ?
N012 C01S C02T 120.2(5) . . ?
C02T C01S C02K 128.3(4) . . ?
N016 C01T C01H 116.2(4) . . ?
N016 C01T C020 122.6(4) . . ?
C020 C01T C01H 121.1(4) . . ?
C02A C01U C01G 118.9(4) . . ?
C019 C01V C02P 119.6(4) . . ?
N00W C01W C01Q 118.1(4) . . ?
C024 C01W N00W 111.0(4) . . ?
C024 C01W C01Q 130.9(4) . . ?
N00Z C01X C021 113.0(4) . . ?
N00Z C01X C031 110.4(4) . . ?
C031 C01X C021 136.6(4) . . ?
N00X C01Y C01G 113.4(4) . . ?
N00X C01Y C02J 120.5(4) . . ?
C02J C01Y C01G 126.1(4) . . ?
C01E C01Z C022 119.1(4) . . ?
C027 C020 C01T 118.8(4) . . ?
N00U C021 C01X 111.3(4) . . ?
N00U C021 C03B 120.2(4) . . ?
C03B C021 C01X 128.3(4) . . ?
C01Z C022 C01R 119.5(4) . . ?
N00O C023 C02V 114.7(4) . . ?
N00O C023 C02Z 120.7(4) . . ?
C02Z C023 C02V 124.6(4) . . ?
C01F C024 C01W 103.9(4) . . ?
C01H C025 C037 118.3(4) . . ?
N010 C026 C029 117.7(4) . . ?
N010 C026 C03F 120.6(4) . . ?
C03F C026 C029 121.7(4) . . ?
C03I C027 C020 118.9(4) . . ?
N00T C028 C018 120.1(4) . . ?
N00T C028 C031 107.0(4) . . ?
C031 C028 C018 132.9(4) . . ?
N01I C029 C026 116.0(4) . . ?
N01I C029 C03S 120.6(5) . . ?
C03S C029 C026 123.2(4) . . ?
C01U C02A C01N 120.6(4) . . ?
C01D C02B C02M 103.5(4) . . ?
C02T C02C C02H 120.5(5) . . ?
C02O C02D C02G 119.3(4) . . ?
N00O C02E C02M 113.5(4) . . ?
N00O C02E C030 121.0(4) . . ?
C030 C02E C02M 125.4(4) . . ?
N012 C02F C01F 110.5(4) . . ?
N012 C02F C02H 121.1(4) . . ?
C02H C02F C01F 128.4(5) . . ?
N00X C02G C02D 123.1(4) . . ?
C02F C02H C02C 118.1(5) . . ?
C037 C02I C01K 118.2(5) . . ?
C02O C02J C01Y 120.6(4) . . ?
N00Y C02K C01S 113.7(4) . . ?
N00Y C02K C02Y 122.5(5) . . ?
C02Y C02K C01S 123.8(5) . . ?
N00M C02L C02R 113.0(4) . . ?
N00M C02L C03J 120.3(5) . . ?
C03J C02L C02R 126.6(5) . . ?
N011 C02M C02B 111.0(4) . . ?
N011 C02M C02E 118.2(4) . . ?
C02B C02M C02E 130.8(4) . . ?
C03D C02N C02V 118.8(4) . . ?
C02D C02O C02J 118.7(4) . . ?
C01O C02P C01V 118.8(4) . . ?
N014 C02Q C02W 121.7(5) . . ?
N014 C02Q C032 115.1(4) . . ?
C02W C02Q C032 123.1(4) . . ?
N00U C02R C02L 112.1(4) . . ?
N00U C02R C03T 120.0(5) . . ?
C03T C02R C02L 127.8(4) . . ?
C018 C02S C035 118.5(5) . . ?
C02C C02T C01S 119.5(5) . . ?
C039 C02U C01Q 118.8(5) . . ?
N013 C02V C023 114.2(4) . . ?
N013 C02V C02N 122.5(4) . . ?
C02N C02V C023 123.2(4) . . ?
C03C C02W C02Q 119.4(5) . . ?
N00M C02X C03R 123.2(5) . . ?
C03L C02Y C02K 119.7(5) . . ?
C033 C02Z C023 119.1(4) . . ?
C033 C030 C02E 118.4(4) . . ?
C028 C031 C01X 105.6(4) . . ?
N00Q C032 C02Q 114.1(4) . . ?
N00Q C032 C036 121.7(5) . . ?
C036 C032 C02Q 124.1(4) . . ?
C030 C033 C02Z 119.8(4) . . ?
N00Y C034 C03A 122.7(5) . . ?
C03F C035 C02S 118.4(4) . . ?
C039 C036 C032 117.9(5) . . ?
C02I C037 C025 119.6(5) . . ?
C036 C039 C02U 120.6(5) . . ?
C034 C03A C03L 119.7(5) . . ?
C03K C03B C021 118.8(5) . . ?
C03E C03C C02W 119.0(5) . . ?
C03W C03D C02N 119.6(4) . . ?
C03C C03E C03G 117.4(5) . . ?
C035 C03F C026 120.3(4) . . ?
N014 C03G C03E 125.2(5) . . ?
C027 C03I C03U 119.1(5) . . ?
C03P C03J C02L 120.0(5) . . ?
C03B C03K C03T 121.4(5) . . ?
C02Y C03L C03A 118.2(5) . . ?
C03X C03M C03Q 117.8(5) . . ?
N038 C03N C040 178.9(6) . . ?
N013 C03O C03W 124.1(5) . . ?
C03J C03P C03R 119.3(5) . . ?
C03M C03Q N01I 123.4(5) . . ?
C02X C03R C03P 119.2(5) . . ?
C029 C03S C03X 120.6(5) . . ?
C03K C03T C02R 118.5(5) . . ?
N016 C03U C03I 122.4(5) . . ?
F006 B03V F00I 105.8(4) . . ?
F007 B03V F006 111.6(4) . . ?
F007 B03V F00B 110.2(4) . . ?
F007 B03V F00I 109.7(4) . . ?
F00B B03V F006 112.6(4) . . ?
F00B B03V F00I 106.9(4) . . ?
C03D C03W C03O 118.0(5) . . ?
C03M C03X C03S 119.5(5) . . ?
F005 B03Y F004 109.1(4) . . ?
F005 B03Y F008 108.6(4) . . ?
F008 B03Y F004 108.8(5) . . ?
F00A B03Y F004 109.8(4) . . ?
F00A B03Y F005 111.0(5) . . ?
F00A B03Y F008 109.6(4) . . ?
F009 B03Z F00G 108.4(5) . . ?
F00E B03Z F009 110.8(5) . . ?
F00E B03Z F00G 109.8(5) . . ?
F00E B03Z F00H 109.8(5) . . ?
F00H B03Z F009 112.2(5) . . ?
F00H B03Z F00G 105.6(4) . . ?
F00D B041 F00F 111.2(5) . . ?
F00D B041 F00J 111.4(4) . . ?
F00J B041 F00F 109.5(5) . . ?
F017 B041 F00D 108.6(5) . . ?
F017 B041 F00F 108.3(5) . . ?
F017 B041 F00J 107.8(5) . . ?
N042 C043 C044 177.5(11) . . ?
N045 C047 C046 175.3(18) . . ?
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 1.904(3) . ?
Fe01 N00K 2.014(4) . ?
Fe01 N00N 1.897(3) . ?
Fe01 N00P 1.970(3) . ?
Fe01 N00S 2.015(4) . ?
Fe01 N00X 1.980(4) . ?
Fe02 N00L 2.001(4) . ?
Fe02 N00M 1.978(4) . ?
Fe02 N00U 1.896(4) . ?
Fe02 N00Y 2.012(4) . ?
Fe02 N00Z 1.973(3) . ?
Fe02 N012 1.911(4) . ?
Fe03 N00O 2.118(4) . ?
Fe03 N00Q 2.106(4) . ?
Fe03 N00W 2.144(3) . ?
Fe03 N011 2.138(3) . ?
Fe03 N013 2.269(4) . ?
Fe03 N014 2.320(4) . ?
F004 B03Y 1.411(6) . ?
F005 B03Y 1.383(6) . ?
F006 B03V 1.382(6) . ?
F007 B03V 1.360(6) . ?
F008 B03Y 1.400(7) . ?
F009 B03Z 1.379(6) . ?
F00A B03Y 1.377(6) . ?
F00B B03V 1.377(6) . ?
N00C C01C 1.358(5) . ?
N00C C01E 1.357(5) . ?
F00D B041 1.377(7) . ?
F00E B03Z 1.368(7) . ?
F00F B041 1.378(7) . ?
F00G B03Z 1.429(7) . ?
F00H B03Z 1.370(7) . ?
F00I B03V 1.398(6) . ?
F00J B041 1.378(7) . ?
N00K C019 1.361(5) . ?
N00K C01J 1.360(5) . ?
N00L N00W 1.364(5) . ?
N00L C01F 1.377(5) . ?
N00M C02L 1.382(6) . ?
N00M C02X 1.352(6) . ?
N00N C01B 1.368(5) . ?
N00N C01G 1.343(6) . ?
N00O C023 1.344(5) . ?
N00O C02E 1.346(5) . ?
N00P N00V 1.344(5) . ?
N00P C01A 1.369(5) . ?
N00Q C01Q 1.342(6) . ?
N00Q C032 1.362(6) . ?
N00R C01H 1.350(5) . ?
N00R C01K 1.347(6) . ?
N00S N011 1.378(5) . ?
N00S C01D 1.369(5) . ?
N00T N00Z 1.348(5) . ?
N00T C028 1.366(5) . ?
N00U C021 1.375(6) . ?
N00U C02R 1.340(6) . ?
N00V C01M 1.364(5) . ?
N00W C01W 1.381(6) . ?
N00X C01Y 1.374(5) . ?
N00X C02G 1.351(5) . ?
N00Y C02K 1.363(6) . ?
N00Y C034 1.354(6) . ?
N00Z C01X 1.363(5) . ?
N010 C018 1.337(5) . ?
N010 C026 1.350(6) . ?
N011 C02M 1.371(5) . ?
N012 C01S 1.370(6) . ?
N012 C02F 1.359(6) . ?
N013 C02V 1.356(6) . ?
N013 C03O 1.336(6) . ?
N014 C02Q 1.355(6) . ?
N014 C03G 1.326(6) . ?
N015 C01L 1.154(6) . ?
N016 C01T 1.323(6) . ?
N016 C03U 1.352(6) . ?
F017 B041 1.374(7) . ?
C018 C028 1.462(6) . ?
C018 C02S 1.388(6) . ?
C019 C01V 1.362(6) . ?
C01A C01B 1.441(6) . ?
C01A C01P 1.413(6) . ?
C01B C01N 1.388(6) . ?
C01C C01J 1.474(6) . ?
C01C C01R 1.375(6) . ?
C01D C01E 1.464(6) . ?
C01D C02B 1.375(6) . ?
C01E C01Z 1.378(6) . ?
C01F C024 1.378(6) . ?
C01F C02F 1.462(6) . ?
C01G C01U 1.397(6) . ?
C01G C01Y 1.455(6) . ?
C01H C01T 1.536(6) . ?
C01H C025 1.369(6) . ?
N01I C029 1.332(6) . ?
N01I C03Q 1.366(6) . ?
C01J C01O 1.395(6) . ?
C01K C01M 1.492(6) . ?
C01K C02I 1.395(6) . ?
C01L C03H 1.445(7) . ?
C01M C01P 1.363(6) . ?
C01N C02A 1.402(6) . ?
C01O C02P 1.376(6) . ?
C01Q C01W 1.452(6) . ?
C01Q C02U 1.395(6) . ?
C01R C022 1.403(6) . ?
C01S C02K 1.470(7) . ?
C01S C02T 1.376(6) . ?
C01T C020 1.396(6) . ?
C01U C02A 1.374(6) . ?
C01V C02P 1.394(6) . ?
C01W C024 1.381(6) . ?
C01X C021 1.451(6) . ?
C01X C031 1.394(6) . ?
C01Y C02J 1.403(6) . ?
C01Z C022 1.381(6) . ?
C020 C027 1.392(6) . ?
C021 C03B 1.380(6) . ?
C023 C02V 1.472(6) . ?
C023 C02Z 1.396(6) . ?
C025 C037 1.389(7) . ?
C026 C029 1.495(6) . ?
C026 C03F 1.390(6) . ?
C027 C03I 1.362(7) . ?
C028 C031 1.381(6) . ?
C029 C03S 1.367(7) . ?
C02B C02M 1.376(6) . ?
C02C C02H 1.405(7) . ?
C02C C02T 1.375(7) . ?
C02D C02G 1.392(6) . ?
C02D C02O 1.373(7) . ?
C02E C02M 1.459(6) . ?
C02E C030 1.405(6) . ?
C02F C02H 1.375(6) . ?
C02I C037 1.382(6) . ?
C02J C02O 1.379(6) . ?
C02K C02Y 1.381(7) . ?
C02L C02R 1.455(7) . ?
C02L C03J 1.399(7) . ?
C02N C02V 1.395(6) . ?
C02N C03D 1.390(6) . ?
C02Q C02W 1.405(7) . ?
C02Q C032 1.480(7) . ?
C02R C03T 1.401(7) . ?
C02S C035 1.391(7) . ?
C02U C039 1.389(7) . ?
C02W C03C 1.392(7) . ?
C02X C03R 1.362(7) . ?
C02Y C03L 1.377(7) . ?
C02Z C033 1.393(6) . ?
C030 C033 1.390(6) . ?
C032 C036 1.397(6) . ?
C034 C03A 1.374(6) . ?
C035 C03F 1.386(7) . ?
C036 C039 1.377(7) . ?
N038 C03N 1.136(7) . ?
C03A C03L 1.393(7) . ?
C03B C03K 1.365(7) . ?
C03C C03E 1.381(7) . ?
C03D C03W 1.365(7) . ?
C03E C03G 1.399(7) . ?
C03I C03U 1.395(7) . ?
C03J C03P 1.366(8) . ?
C03K C03T 1.378(7) . ?
C03M C03Q 1.364(7) . ?
C03M C03X 1.353(7) . ?
C03N C040 1.464(8) . ?
C03O C03W 1.402(7) . ?
C03P C03R 1.387(8) . ?
C03S C03X 1.382(8) . ?
N042 C043 1.122(13) . ?
C043 C044 1.500(13) . ?
N045 C047 1.109(10) . ?
C046 C047 1.414(11) . ?
