#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709885.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_7709885
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 0.916
_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  0.2944
_diffrn_reflns_av_unetI/netI     0.4556
_diffrn_reflns_Laue_measured_fraction_full 0.916
_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            192449
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.863
_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    1.541
_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         1.306
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0046(5)
_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   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2363
_refine_ls_R_factor_gt           0.0771
_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)+(0.1350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9868
_reflns_number_total             17978
_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               7709885
_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 0.66589(4) 0.58182(4) 0.85163(2) 0.04959(19) Uani 1 1 d . . . . .
Fe02 Fe 0.75316(5) 0.42061(4) 0.62472(2) 0.05254(19) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(5) 0.69640(4) 0.73362(3) 0.04832(19) Uani 0.92 1 d . . P . .
F004 F 0.8655(2) 0.95084(19) 0.56811(10) 0.0690(7) Uani 1 1 d . . . . .
F005 F 0.8312(2) 0.97474(19) 0.47685(10) 0.0700(7) Uani 1 1 d . . . . .
F006 F 0.3845(2) 0.7320(2) 0.63923(12) 0.0801(8) Uani 1 1 d . . . . .
F007 F 0.2796(2) 0.6999(2) 0.55843(11) 0.0848(9) Uani 1 1 d . . . . .
F008 F 0.7067(2) 0.8879(2) 0.52389(12) 0.0799(8) Uani 1 1 d . . . . .
F009 F 0.8329(2) 0.1072(2) 0.84697(13) 0.0908(10) Uani 1 1 d . . . . .
F00A F 0.8287(3) 0.8244(2) 0.50392(13) 0.0906(10) Uani 1 1 d . . . . .
F00B F 0.4093(2) 0.6392(3) 0.56712(13) 0.0908(9) Uani 1 1 d . . . . .
N00C N 0.6634(2) 0.4674(2) 0.88877(13) 0.0480(8) Uani 1 1 d . . . . .
F00D F 1.4257(3) 0.8245(3) 0.87038(14) 0.0956(10) Uani 1 1 d . . . . .
F00E F 0.9453(3) 0.1099(3) 0.92091(13) 0.0998(11) Uani 1 1 d . . . . .
F00F F 1.2714(2) 0.7655(2) 0.90024(17) 0.0968(10) Uani 1 1 d . . . . .
F00G F 0.8038(3) 0.1527(2) 0.93199(15) 0.0977(10) Uani 1 1 d . . . . .
F00H F 0.9286(2) 0.2497(2) 0.89103(15) 0.0918(9) Uani 1 1 d . . . . .
F00I F 0.2835(2) 0.5826(2) 0.61748(14) 0.0885(9) Uani 1 1 d . . . . .
F00J F 1.3448(2) 0.9270(2) 0.90011(15) 0.0893(9) Uani 1 1 d . . . . .
N00K N 0.5415(3) 0.5638(2) 0.88934(13) 0.0504(8) Uani 1 1 d . . . . .
N00L N 0.7253(3) 0.5429(2) 0.64664(13) 0.0511(8) Uani 1 1 d . . . . .
N00M N 0.8297(3) 0.4926(3) 0.56744(15) 0.0572(9) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6973(2) 0.81854(14) 0.0510(8) Uani 1 1 d . . . . .
N00O N 1.0319(3) 0.6493(2) 0.74625(15) 0.0546(9) Uani 1 1 d . . . . .
N00P N 0.5764(2) 0.5261(2) 0.78268(13) 0.0475(8) Uani 1 1 d . . . . .
N00Q N 0.8353(3) 0.8071(3) 0.72198(16) 0.0597(9) Uani 1 1 d . . . . .
N00R N 0.4369(3) 0.2845(2) 0.67583(14) 0.0536(8) Uani 1 1 d . . . . .
N00S N 0.7898(3) 0.5579(2) 0.82790(13) 0.0513(8) Uani 1 1 d . . . . .
N00T N 0.6429(3) 0.3145(2) 0.72023(14) 0.0541(9) Uani 1 1 d . . . . .
H00T H 0.581324 0.314413 0.708637 0.065 Uiso 1 1 calc R . . . .
N00U N 0.8853(3) 0.4356(3) 0.65810(15) 0.0574(9) Uani 1 1 d . . . . .
N00V N 0.5264(2) 0.4394(2) 0.75810(13) 0.0496(8) Uani 1 1 d . . . . .
H00V H 0.533645 0.384479 0.769389 0.060 Uiso 1 1 calc R . . . .
N00W N 0.7768(3) 0.6304(2) 0.67193(13) 0.0530(8) Uani 1 1 d . . . . .
N00X N 0.7555(3) 0.6787(2) 0.90848(14) 0.0512(8) Uani 1 1 d . . . . .
N00Y N 0.7340(3) 0.2899(3) 0.58820(14) 0.0582(9) Uani 1 1 d . . . . .
N00Z N 0.7239(3) 0.3578(2) 0.69448(14) 0.0524(8) Uani 1 1 d . . . . .
N010 N 0.5131(3) 0.2550(2) 0.80326(14) 0.0534(8) Uani 1 1 d . . . . .
N011 N 0.8704(3) 0.6031(2) 0.80072(13) 0.0515(8) Uani 1 1 d . . . . .
N012 N 0.6210(3) 0.3946(3) 0.58713(14) 0.0551(9) Uani 1 1 d . . . . .
N013 N 1.0015(3) 0.7573(3) 0.66676(16) 0.0602(9) Uani 1 1 d . . . . .
N014 N 0.9935(3) 0.8249(3) 0.79546(17) 0.0609(10) Uani 1 1 d . . . . .
N015 N 1.1156(3) 0.4894(3) 0.96002(17) 0.0682(10) Uani 1 1 d . . . . .
N016 N 0.5072(3) 0.1309(3) 0.67590(16) 0.0634(10) Uani 1 1 d . . . . .
F017 F 1.4070(3) 0.8404(3) 0.96035(14) 0.1043(11) Uani 1 1 d . . . . .
C018 C 0.5915(3) 0.2208(3) 0.80038(16) 0.0521(10) Uani 1 1 d . . . . .
C019 C 0.4814(3) 0.6228(3) 0.88814(17) 0.0521(10) Uani 1 1 d . . . . .
H019 H 0.501619 0.682825 0.871191 0.063 Uiso 1 1 calc R . . . .
C01A C 0.5450(3) 0.5911(3) 0.75253(16) 0.0505(10) Uani 1 1 d . . . . .
C01B C 0.5920(3) 0.6911(3) 0.77299(16) 0.0516(10) Uani 1 1 d . . . . .
C01C C 0.5843(3) 0.4246(3) 0.91761(17) 0.0524(10) Uani 1 1 d . . . . .
C01D C 0.8171(3) 0.4876(3) 0.85638(16) 0.0514(10) Uani 1 1 d . . . . .
C01E C 0.7402(3) 0.4294(3) 0.88880(16) 0.0511(10) Uani 1 1 d . . . . .
C01F C 0.6390(3) 0.5527(3) 0.61751(17) 0.0520(10) Uani 1 1 d . . . . .
C01G C 0.7077(3) 0.7836(3) 0.84609(17) 0.0547(10) Uani 1 1 d . . . . .
C01H C 0.3777(3) 0.2027(3) 0.64707(17) 0.0539(10) Uani 1 1 d . . . . .
N01I N 0.3590(3) 0.3280(3) 0.80974(17) 0.0679(10) Uani 1 1 d . . . . .
C01J C 0.5129(3) 0.4802(3) 0.91614(16) 0.0513(10) Uani 1 1 d . . . . .
C01K C 0.3998(3) 0.3602(3) 0.67905(16) 0.0511(10) Uani 1 1 d . . . . .
C01L C 1.1018(3) 0.5632(4) 0.96255(19) 0.0618(11) Uani 1 1 d . . . . .
C01M C 0.4623(3) 0.4467(3) 0.71306(17) 0.0540(10) Uani 1 1 d . . . . .
C01N C 0.5710(3) 0.7730(3) 0.75342(18) 0.0542(10) Uani 1 1 d . . . . .
H01N H 0.523319 0.768473 0.721906 0.065 Uiso 1 1 calc R . . . .
C01O C 0.4225(3) 0.4522(3) 0.93957(17) 0.0564(11) Uani 1 1 d . . . . .
H01O H 0.403656 0.393299 0.957788 0.068 Uiso 1 1 calc R . . . .
C01P C 0.4716(3) 0.5425(3) 0.70844(17) 0.0536(10) Uani 1 1 d . . . . .
H01P H 0.436409 0.570428 0.681491 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.7613(3) 0.7924(3) 0.67966(18) 0.0562(11) Uani 1 1 d . . . . .
C01R C 0.5822(3) 0.3427(3) 0.94491(16) 0.0528(10) Uani 1 1 d . . . . .
H01R H 0.527129 0.312642 0.964518 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5744(3) 0.3070(3) 0.55976(17) 0.0586(11) Uani 1 1 d . . . . .
C01T C 0.4216(3) 0.1196(3) 0.64368(17) 0.0532(10) Uani 1 1 d . . . . .
C01U C 0.6916(3) 0.8687(3) 0.82746(18) 0.0564(11) Uani 1 1 d . . . . .
H01U H 0.727511 0.929608 0.845946 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3928(3) 0.5967(3) 0.91090(18) 0.0582(11) Uani 1 1 d . . . . .
H01V H 0.352365 0.638802 0.909349 0.070 Uiso 1 1 calc R . . . .
C01W C 0.7234(3) 0.6936(3) 0.65755(17) 0.0541(10) Uani 1 1 d . . . . .
C01X C 0.8030(3) 0.3432(3) 0.72610(18) 0.0550(10) Uani 1 1 d . . . . .
C01Y C 0.7694(3) 0.7726(3) 0.89561(17) 0.0539(10) Uani 1 1 d . . . . .
C01Z C 0.7414(3) 0.3475(3) 0.91556(17) 0.0532(10) Uani 1 1 d . . . . .
H01Z H 0.795896 0.321855 0.914643 0.064 Uiso 1 1 calc R . . . .
C020 C 0.3750(3) 0.0367(3) 0.60926(18) 0.0599(11) Uani 1 1 d . . . . .
H020 H 0.314163 0.030610 0.586179 0.072 Uiso 1 1 calc R . . . .
C021 C 0.8980(3) 0.3884(3) 0.70511(18) 0.0571(11) Uani 1 1 d . . . . .
C022 C 0.6612(3) 0.3035(3) 0.94385(17) 0.0558(10) Uani 1 1 d . . . . .
H022 H 0.659791 0.246448 0.962584 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1139(3) 0.6910(3) 0.72046(18) 0.0555(10) Uani 1 1 d . . . . .
C024 C 0.6360(3) 0.6465(3) 0.62305(18) 0.0565(11) Uani 1 1 d . . . . .
H024 H 0.585903 0.672694 0.607004 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2827(3) 0.1943(3) 0.62161(18) 0.0568(11) Uani 1 1 d . . . . .
H025 H 0.242853 0.135513 0.602048 0.068 Uiso 1 1 calc R . . . .
C026 C 0.4373(3) 0.2061(3) 0.83183(17) 0.0552(10) Uani 1 1 d . . . . .
C027 C 0.4189(3) -0.0368(3) 0.60931(18) 0.0593(11) Uani 1 1 d . . . . .
H027 H 0.388238 -0.094171 0.586317 0.071 Uiso 1 1 calc R . . . .
C028 C 0.6676(3) 0.2707(3) 0.76647(17) 0.0520(10) Uani 1 1 d . . . . .
C029 C 0.3504(3) 0.2442(3) 0.83278(18) 0.0570(11) Uani 1 1 d . . . . .
C02A C 0.6224(3) 0.8621(3) 0.78163(18) 0.0582(11) Uani 1 1 d . . . . .
H02A H 0.609500 0.919159 0.769034 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9133(3) 0.4878(3) 0.84971(16) 0.0522(10) Uani 1 1 d . . . . .
H02B H 0.949664 0.447596 0.865837 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4295(4) 0.3564(4) 0.53355(18) 0.0661(13) Uani 1 1 d . . . . .
H02C H 0.362481 0.342369 0.516099 0.079 Uiso 1 1 calc R . . . .
C02D C 0.8741(3) 0.7357(4) 0.99002(19) 0.0620(11) Uani 1 1 d . . . . .
H02D H 0.907635 0.721155 1.023153 0.074 Uiso 1 1 calc R . . . .
C02E C 1.0386(3) 0.5966(3) 0.79047(17) 0.0551(10) Uani 1 1 d . . . . .
C02F C 0.5742(3) 0.4645(3) 0.58700(17) 0.0567(11) Uani 1 1 d . . . . .
C02G C 0.8061(3) 0.6616(3) 0.95532(18) 0.0573(11) Uani 1 1 d . . . . .
H02G H 0.795138 0.596541 0.965127 0.069 Uiso 1 1 calc R . . . .
C02H C 0.4791(3) 0.4482(3) 0.55985(17) 0.0584(11) Uani 1 1 d . . . . .
H02H H 0.447729 0.497778 0.558903 0.070 Uiso 1 1 calc R . . . .
C02I C 0.3057(3) 0.3578(3) 0.65363(18) 0.0605(11) Uani 1 1 d . . . . .
H02I H 0.282769 0.412788 0.655824 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8394(3) 0.8491(3) 0.92888(18) 0.0583(11) Uani 1 1 d . . . . .
H02J H 0.850270 0.914014 0.918861 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6407(4) 0.2457(3) 0.56176(17) 0.0567(11) Uani 1 1 d . . . . .
C02L C 0.9321(4) 0.5222(3) 0.58106(19) 0.0607(11) Uani 1 1 d . . . . .
C02M C 0.9441(3) 0.5604(3) 0.81393(17) 0.0537(10) Uani 1 1 d . . . . .
C02N C 1.1641(4) 0.7836(3) 0.63649(18) 0.0600(11) Uani 1 1 d . . . . .
H02N H 1.229365 0.776520 0.642321 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8921(3) 0.8299(3) 0.9758(2) 0.0613(11) Uani 1 1 d . . . . .
H02O H 0.940288 0.881073 0.998083 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3612(3) 0.5101(3) 0.93611(18) 0.0595(11) Uani 1 1 d . . . . .
H02P H 0.298531 0.491086 0.950694 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9603(3) 0.9031(3) 0.7927(2) 0.0604(11) Uani 1 1 d . . . . .
C02R C 0.9642(3) 0.4808(3) 0.63131(19) 0.0617(11) Uani 1 1 d . . . . .
C02S C 0.6016(4) 0.1401(3) 0.82788(18) 0.0621(11) Uani 1 1 d . . . . .
H02S H 0.658834 0.118955 0.825849 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4780(4) 0.2862(4) 0.53296(17) 0.0628(12) Uani 1 1 d . . . . .
H02T H 0.445235 0.224666 0.514376 0.075 Uiso 1 1 calc R . . . .
C02U C 0.7322(4) 0.8706(3) 0.65911(19) 0.0610(11) Uani 1 1 d . . . . .
H02U H 0.681619 0.860676 0.628403 0.073 Uiso 1 1 calc R . . . .
C02V C 1.0944(3) 0.7468(3) 0.67350(19) 0.0563(10) Uani 1 1 d . . . . .
C02W C 0.9961(3) 0.9809(3) 0.8319(2) 0.0656(12) Uani 1 1 d . . . . .
H02W H 0.970581 1.034466 0.829324 0.079 Uiso 1 1 calc R . . . .
C02X C 0.7927(4) 0.5239(3) 0.52028(18) 0.0625(12) Uani 1 1 d . . . . .
H02X H 0.722062 0.502102 0.509848 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.6118(4) 0.1515(3) 0.53890(19) 0.0652(12) Uani 1 1 d . . . . .
H02Y H 0.544934 0.122017 0.521853 0.078 Uiso 1 1 calc R . . . .
C02Z C 1.2060(3) 0.6785(3) 0.73898(19) 0.0630(12) Uani 1 1 d . . . . .
H02Z H 1.263123 0.706536 0.720448 0.076 Uiso 1 1 calc R . . . .
C030 C 1.1300(3) 0.5835(3) 0.81109(18) 0.0606(11) Uani 1 1 d . . . . .
H030 H 1.134971 0.547097 0.842637 0.073 Uiso 1 1 calc R . . . .
C031 C 0.7715(3) 0.2890(3) 0.77105(16) 0.0550(10) Uani 1 1 d . . . . .
H031 H 0.812294 0.268814 0.798957 0.066 Uiso 1 1 calc R . . . .
C032 C 0.8801(3) 0.8978(3) 0.74699(19) 0.0587(11) Uani 1 1 d . . . . .
C033 C 1.2138(4) 0.6256(3) 0.78396(19) 0.0633(12) Uani 1 1 d . . . . .
H033 H 1.276755 0.617301 0.796884 0.076 Uiso 1 1 calc R . . . .
C034 C 0.8004(4) 0.2385(3) 0.59052(18) 0.0588(11) Uani 1 1 d . . . . .
H034 H 0.866302 0.267872 0.608854 0.071 Uiso 1 1 calc R . . . .
C035 C 0.5253(4) 0.0921(3) 0.85821(19) 0.0631(12) Uani 1 1 d . . . . .
H035 H 0.530058 0.037953 0.878283 0.076 Uiso 1 1 calc R . . . .
C036 C 0.8510(4) 0.9773(3) 0.7285(2) 0.0635(12) Uani 1 1 d . . . . .
H036 H 0.881055 1.039967 0.746149 0.076 Uiso 1 1 calc R . . . .
C037 C 0.2462(3) 0.2725(3) 0.62490(18) 0.0613(11) Uani 1 1 d . . . . .
H037 H 0.180829 0.267868 0.607639 0.074 Uiso 1 1 calc R . . . .
N038 N 0.6363(3) 0.7822(3) 1.0033(2) 0.0849(13) Uani 1 1 d . . . . .
C039 C 0.7776(4) 0.9618(3) 0.6839(2) 0.0661(12) Uani 1 1 d . . . . .
H039 H 0.758043 1.014894 0.670144 0.079 Uiso 1 1 calc R . . . .
C03A C 0.7763(4) 0.1456(3) 0.5675(2) 0.0701(13) Uani 1 1 d . . . . .
H03A H 0.825307 0.112395 0.569671 0.084 Uiso 1 1 calc R . . . .
C03B C 0.9933(4) 0.3837(4) 0.7252(2) 0.0669(12) Uani 1 1 d . . . . .
H03B H 1.002404 0.349800 0.757310 0.080 Uiso 1 1 calc R . . . .
C03C C 1.0690(4) 0.9796(3) 0.8748(2) 0.0690(13) Uani 1 1 d . . . . .
H03C H 1.094117 1.032154 0.901848 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1371(3) 0.8306(3) 0.5910(2) 0.0622(12) Uani 1 1 d . . . . .
H03D H 1.184203 0.856353 0.565794 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1046(4) 0.9010(4) 0.8776(2) 0.0700(13) Uani 1 1 d . . . . .
H03E H 1.154743 0.897623 0.906236 0.084 Uiso 1 1 calc R . . . .
C03F C 0.4421(4) 0.1240(3) 0.85881(19) 0.0643(12) Uani 1 1 d . . . . .
H03F H 0.387822 0.089532 0.877842 0.077 Uiso 1 1 calc R . . . .
C03G C 1.0637(4) 0.8260(3) 0.8362(2) 0.0650(12) Uani 1 1 d . . . . .
H03G H 1.088520 0.771907 0.837778 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0832(4) 0.6555(4) 0.9650(2) 0.0723(13) Uani 1 1 d . . . . .
H03H H 1.027318 0.654530 0.936919 0.108 Uiso 1 1 calc GR . . . .
H03N H 1.143679 0.706614 0.957841 0.108 Uiso 1 1 calc GR . . . .
H03V H 1.065909 0.667958 1.001795 0.108 Uiso 1 1 calc GR . . . .
C03I C 0.5064(4) -0.0263(3) 0.6425(2) 0.0670(12) Uani 1 1 d . . . . .
H03I H 0.537021 -0.076441 0.643397 0.080 Uiso 1 1 calc R . . . .
C03J C 0.9948(4) 0.5838(3) 0.5481(2) 0.0689(13) Uani 1 1 d . . . . .
H03J H 1.065585 0.602762 0.557980 0.083 Uiso 1 1 calc R . . . .
C03K C 1.0734(4) 0.4291(4) 0.6977(2) 0.0682(13) Uani 1 1 d . . . . .
H03K H 1.138614 0.426722 0.710943 0.082 Uiso 1 1 calc R . . . .
C03L C 0.6808(4) 0.1010(4) 0.5411(2) 0.0721(14) Uani 1 1 d . . . . .
H03L H 0.663020 0.037002 0.524860 0.087 Uiso 1 1 calc R . . . .
C03M C 0.1977(3) 0.3254(4) 0.8346(2) 0.0666(12) Uani 1 1 d . . . . .
H03M H 0.145307 0.354253 0.833919 0.080 Uiso 1 1 calc R . . . .
C03N C 0.6376(4) 0.8569(4) 0.9917(2) 0.0694(13) Uani 1 1 d . . . . .
C03O C 0.9764(4) 0.8005(4) 0.6219(2) 0.0713(14) Uani 1 1 d . . . . .
H03O H 0.910077 0.804986 0.616119 0.086 Uiso 1 1 calc R . . . .
C03P C 0.9563(4) 0.6174(4) 0.5020(2) 0.0766(15) Uani 1 1 d . . . . .
H03P H 0.999107 0.661655 0.480375 0.092 Uiso 1 1 calc R . . . .
C03Q C 0.2837(4) 0.3678(4) 0.8112(2) 0.0762(14) Uani 1 1 d . . . . .
H03Q H 0.290831 0.428215 0.795232 0.091 Uiso 1 1 calc R . . . .
C03R C 0.8513(4) 0.5850(4) 0.4870(2) 0.0716(13) Uani 1 1 d . . . . .
H03R H 0.822097 0.605351 0.454264 0.086 Uiso 1 1 calc R . . . .
C03S C 0.2666(4) 0.1995(4) 0.8575(3) 0.0838(17) Uani 1 1 d . . . . .
H03S H 0.261192 0.139627 0.873894 0.101 Uiso 1 1 calc R . . . .
C03T C 1.0602(4) 0.4783(4) 0.6510(2) 0.0679(13) Uani 1 1 d . . . . .
H03T H 1.116127 0.510089 0.632356 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5498(4) 0.0588(4) 0.6749(2) 0.0735(14) Uani 1 1 d . . . . .
H03U H 0.611864 0.067017 0.697260 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3404(4) 0.6653(4) 0.5947(2) 0.0579(13) Uani 1 1 d . . . . .
C03W C 1.0422(4) 0.8397(4) 0.5826(2) 0.0684(13) Uani 1 1 d . . . . .
H03W H 1.021815 0.871061 0.551644 0.082 Uiso 1 1 calc R . . . .
C03X C 0.1905(4) 0.2401(4) 0.8588(3) 0.0856(16) Uani 1 1 d . . . . .
H03X H 0.133113 0.209126 0.876547 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8091(4) 0.9084(4) 0.5175(2) 0.0639(14) Uani 1 1 d . . . . .
B03Z B 0.8793(5) 0.1544(4) 0.8972(2) 0.0688(15) Uani 1 1 d . . . . .
C040 C 0.6395(5) 0.9534(4) 0.9751(3) 0.0884(17) Uani 1 1 d . . . . .
H04A H 0.600192 0.948124 0.938670 0.133 Uiso 1 1 calc GR . . . .
H04B H 0.709095 0.992771 0.973008 0.133 Uiso 1 1 calc GR . . . .
H04C H 0.610367 0.984043 1.002332 0.133 Uiso 1 1 calc GR . . . .
B041 B 1.3623(5) 0.8393(4) 0.9066(3) 0.0725(16) Uani 1 1 d . . . . .
N042 N 1.2041(7) 1.0020(9) 0.7498(4) 0.188(5) Uani 1 1 d . . . . .
C043 C 1.2675(7) 0.9704(7) 0.7529(3) 0.113(3) Uani 1 1 d . . . . .
C044 C 1.3537(7) 0.9305(6) 0.7565(3) 0.129(3) Uani 1 1 d . . . . .
H04D H 1.353683 0.896993 0.721064 0.193 Uiso 1 1 calc GR . . . .
H04E H 1.347384 0.884845 0.785911 0.193 Uiso 1 1 calc GR . . . .
H04F H 1.416707 0.983545 0.764864 0.193 Uiso 1 1 calc GR . . . .
N045 N 0.9934(6) 1.1950(6) 0.6516(6) 0.234(6) Uani 1 1 d . . . . .
C046 C 1.0546(5) 1.0508(6) 0.6490(4) 0.125(3) Uani 1 1 d . . . . .
H04G H 1.085230 1.049585 0.614731 0.187 Uiso 1 1 calc GR . . . .
H04H H 0.996928 0.992402 0.649111 0.187 Uiso 1 1 calc GR . . . .
H04I H 1.104231 1.052910 0.680898 0.187 Uiso 1 1 calc GR . . . .
C047 C 1.0223(6) 1.1328(6) 0.6521(7) 0.203(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 80.11(14) . . ?
N00C Fe01 N00P 100.73(14) . . ?
N00C Fe01 N00S 79.77(14) . . ?
N00C Fe01 N00X 98.77(14) . . ?
N00K Fe01 N00S 159.88(14) . . ?
N00N Fe01 N00C 174.58(15) . . ?
N00N Fe01 N00K 94.57(14) . . ?
N00N Fe01 N00P 79.96(14) . . ?
N00N Fe01 N00S 105.54(14) . . ?
N00N Fe01 N00X 80.56(14) . . ?
N00P Fe01 N00K 87.71(14) . . ?
N00P Fe01 N00S 96.26(14) . . ?
N00P Fe01 N00X 160.49(14) . . ?
N00X Fe01 N00K 94.93(14) . . ?
N00X Fe01 N00S 87.89(14) . . ?
N00L Fe02 N00Y 160.16(15) . . ?
N00M Fe02 N00L 87.67(14) . . ?
N00M Fe02 N00Y 94.49(14) . . ?
N00U Fe02 N00L 105.10(15) . . ?
N00U Fe02 N00M 80.63(16) . . ?
N00U Fe02 N00Y 94.69(16) . . ?
N00U Fe02 N00Z 79.78(15) . . ?
N00U Fe02 N012 174.32(16) . . ?
N00Z Fe02 N00L 95.84(14) . . ?
N00Z Fe02 N00M 160.34(15) . . ?
N00Z Fe02 N00Y 88.74(14) . . ?
N012 Fe02 N00L 80.48(15) . . ?
N012 Fe02 N00M 98.76(15) . . ?
N012 Fe02 N00Y 79.71(16) . . ?
N012 Fe02 N00Z 100.89(15) . . ?
N00O Fe03 N00W 123.57(14) . . ?
N00O Fe03 N011 77.55(13) . . ?
N00O Fe03 N013 72.45(13) . . ?
N00O Fe03 N014 85.17(14) . . ?
N00Q Fe03 N00O 151.10(14) . . ?
N00Q Fe03 N00W 77.36(14) . . ?
N00Q Fe03 N011 120.42(14) . . ?
N00Q Fe03 N013 88.94(14) . . ?
N00Q Fe03 N014 73.06(14) . . ?
N00W Fe03 N013 90.90(13) . . ?
N00W Fe03 N014 150.29(14) . . ?
N011 Fe03 N00W 102.19(13) . . ?
N011 Fe03 N013 149.67(14) . . ?
N011 Fe03 N014 90.53(13) . . ?
N013 Fe03 N014 91.26(14) . . ?
C01C N00C Fe01 119.6(3) . . ?
C01E N00C Fe01 120.9(3) . . ?
C01E N00C C01C 119.5(3) . . ?
C019 N00K Fe01 127.3(3) . . ?
C01J N00K Fe01 114.6(3) . . ?
C01J N00K C019 118.0(4) . . ?
N00W N00L Fe02 137.7(3) . . ?
N00W N00L C01F 106.9(3) . . ?
C01F N00L Fe02 113.0(3) . . ?
C02L N00M Fe02 114.5(3) . . ?
C02X N00M Fe02 127.5(3) . . ?
C02X N00M C02L 117.6(4) . . ?
C01B N00N Fe01 119.2(3) . . ?
C01G N00N Fe01 118.9(3) . . ?
C01G N00N C01B 121.0(4) . . ?
C023 N00O Fe03 120.5(3) . . ?
C02E N00O Fe03 116.5(3) . . ?
C02E N00O C023 120.8(4) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 106.0(3) . . ?
C01A N00P Fe01 114.6(3) . . ?
C01Q N00Q Fe03 116.8(3) . . ?
C01Q N00Q C032 120.5(4) . . ?
C032 N00Q Fe03 120.9(3) . . ?
C01H N00R C01K 117.5(4) . . ?
N011 N00S Fe01 139.3(3) . . ?
C01D N00S Fe01 113.2(3) . . ?
C01D N00S N011 105.5(3) . . ?
N00Z N00T C028 112.1(3) . . ?
C021 N00U Fe02 118.8(3) . . ?
C02R N00U Fe02 119.5(3) . . ?
C02R N00U C021 121.1(4) . . ?
N00P N00V C01M 111.4(3) . . ?
N00L N00W Fe03 140.3(3) . . ?
N00L N00W C01W 107.7(3) . . ?
C01W N00W Fe03 111.4(3) . . ?
C01Y N00X Fe01 114.1(3) . . ?
C02G N00X Fe01 127.5(3) . . ?
C02G N00X C01Y 118.3(4) . . ?
C02K N00Y Fe02 115.1(3) . . ?
C02K N00Y C034 116.9(4) . . ?
C034 N00Y Fe02 127.7(3) . . ?
N00T N00Z Fe02 138.3(3) . . ?
N00T N00Z C01X 105.1(3) . . ?
C01X N00Z Fe02 116.2(3) . . ?
C018 N010 C026 118.6(4) . . ?
N00S N011 Fe03 138.7(3) . . ?
N00S N011 C02M 107.9(3) . . ?
C02M N011 Fe03 111.9(3) . . ?
C01S N012 Fe02 119.8(3) . . ?
C01S N012 C02F 120.5(4) . . ?
C02F N012 Fe02 119.8(3) . . ?
C02V N013 Fe03 115.4(3) . . ?
C03O N013 Fe03 126.8(3) . . ?
C03O N013 C02V 117.8(4) . . ?
C02Q N014 Fe03 114.4(3) . . ?
C03G N014 Fe03 127.8(3) . . ?
C03G N014 C02Q 117.2(4) . . ?
C01T N016 C03U 118.3(4) . . ?
N010 C018 C028 117.3(4) . . ?
N010 C018 C02S 123.2(4) . . ?
C02S C018 C028 119.5(4) . . ?
C01V C019 N00K 121.3(4) . . ?
N00P C01A C01B 114.2(4) . . ?
N00P C01A C01P 110.0(4) . . ?
C01P C01A C01B 135.7(4) . . ?
N00N C01B C01A 111.0(3) . . ?
N00N C01B C01N 121.0(4) . . ?
C01N C01B C01A 127.8(4) . . ?
N00C C01C C01J 111.3(3) . . ?
C01R C01C N00C 120.1(4) . . ?
C01R C01C C01J 128.5(4) . . ?
N00S C01D C01E 114.5(4) . . ?
N00S C01D C02B 112.5(3) . . ?
C02B C01D C01E 133.0(4) . . ?
N00C C01E C01D 110.2(4) . . ?
N00C C01E C01Z 122.5(4) . . ?
C01Z C01E C01D 127.3(4) . . ?
N00L C01F C02F 114.4(4) . . ?
C024 C01F N00L 111.1(4) . . ?
C024 C01F C02F 134.5(4) . . ?
N00N C01G C01U 120.4(4) . . ?
N00N C01G C01Y 111.8(4) . . ?
C01U C01G C01Y 127.7(4) . . ?
N00R C01H C01T 116.3(4) . . ?
N00R C01H C025 122.6(4) . . ?
C025 C01H C01T 121.0(4) . . ?
C029 N01I C03Q 118.7(4) . . ?
N00K C01J C01C 114.0(4) . . ?
N00K C01J C01O 121.6(4) . . ?
C01O C01J C01C 124.4(4) . . ?
N00R C01K C01M 117.1(4) . . ?
N00R C01K C02I 123.2(4) . . ?
C02I C01K C01M 119.7(4) . . ?
N015 C01L C03H 179.1(6) . . ?
N00V C01M C01K 121.1(4) . . ?
C01P C01M N00V 107.6(4) . . ?
C01P C01M C01K 131.3(4) . . ?
C01B C01N C02A 117.9(4) . . ?
C02P C01O C01J 119.7(4) . . ?
C01M C01P C01A 105.0(4) . . ?
N00Q C01Q C01W 113.5(4) . . ?
N00Q C01Q C02U 120.3(4) . . ?
C02U C01Q C01W 126.1(4) . . ?
C01C C01R C022 119.8(4) . . ?
N012 C01S C02K 111.4(4) . . ?
N012 C01S C02T 120.6(5) . . ?
C02T C01S C02K 127.9(4) . . ?
N016 C01T C01H 115.6(4) . . ?
N016 C01T C020 122.2(4) . . ?
C020 C01T C01H 122.2(4) . . ?
C02A C01U C01G 118.5(4) . . ?
C019 C01V C02P 120.9(4) . . ?
N00W C01W C01Q 119.2(4) . . ?
N00W C01W C024 110.5(4) . . ?
C024 C01W C01Q 130.3(4) . . ?
N00Z C01X C021 112.5(4) . . ?
N00Z C01X C031 111.0(4) . . ?
C031 C01X C021 136.5(4) . . ?
N00X C01Y C01G 114.1(4) . . ?
N00X C01Y C02J 120.6(4) . . ?
C02J C01Y C01G 125.3(4) . . ?
C01E C01Z C022 118.2(4) . . ?
C027 C020 C01T 118.7(4) . . ?
N00U C021 C01X 111.7(4) . . ?
N00U C021 C03B 120.2(4) . . ?
C03B C021 C01X 128.0(4) . . ?
C01Z C022 C01R 119.9(4) . . ?
N00O C023 C02V 114.1(4) . . ?
N00O C023 C02Z 120.2(4) . . ?
C02Z C023 C02V 125.7(4) . . ?
C01F C024 C01W 103.7(4) . . ?
C01H C025 C037 119.2(4) . . ?
N010 C026 C029 117.2(4) . . ?
N010 C026 C03F 120.6(4) . . ?
C03F C026 C029 122.2(4) . . ?
C03I C027 C020 119.7(4) . . ?
N00T C028 C018 120.8(4) . . ?
N00T C028 C031 106.2(4) . . ?
C031 C028 C018 133.0(4) . . ?
N01I C029 C026 116.3(4) . . ?
N01I C029 C03S 120.2(4) . . ?
C03S C029 C026 123.5(4) . . ?
C01U C02A C01N 121.1(4) . . ?
C01D C02B C02M 103.2(4) . . ?
C02T C02C C02H 120.3(5) . . ?
C02O C02D C02G 119.3(4) . . ?
N00O C02E C02M 113.1(4) . . ?
N00O C02E C030 121.0(4) . . ?
C030 C02E C02M 125.9(4) . . ?
N012 C02F C01F 110.9(4) . . ?
N012 C02F C02H 121.2(4) . . ?
C02H C02F C01F 128.0(4) . . ?
N00X C02G C02D 122.5(4) . . ?
C02F C02H C02C 118.3(5) . . ?
C01K C02I C037 118.0(4) . . ?
C02O C02J C01Y 120.1(4) . . ?
N00Y C02K C01S 113.5(4) . . ?
N00Y C02K C02Y 122.6(5) . . ?
C02Y C02K C01S 123.9(4) . . ?
N00M C02L C02R 113.1(4) . . ?
N00M C02L C03J 120.9(5) . . ?
C03J C02L C02R 126.1(5) . . ?
N011 C02M C02B 110.8(4) . . ?
N011 C02M C02E 118.6(4) . . ?
C02B C02M C02E 130.6(4) . . ?
C03D C02N C02V 119.5(4) . . ?
C02D C02O C02J 119.0(4) . . ?
C01O C02P C01V 118.4(4) . . ?
N014 C02Q C02W 122.0(4) . . ?
N014 C02Q C032 115.3(4) . . ?
C02W C02Q C032 122.6(4) . . ?
N00U C02R C02L 111.4(4) . . ?
N00U C02R C03T 119.8(5) . . ?
C03T C02R C02L 128.6(4) . . ?
C035 C02S C018 117.8(5) . . ?
C01S C02T C02C 119.1(4) . . ?
C039 C02U C01Q 119.3(5) . . ?
N013 C02V C023 115.1(4) . . ?
N013 C02V C02N 121.5(4) . . ?
C02N C02V C023 123.3(4) . . ?
C03C C02W C02Q 119.6(4) . . ?
N00M C02X C03R 123.5(5) . . ?
C03L C02Y C02K 119.5(5) . . ?
C033 C02Z C023 119.6(4) . . ?
C033 C030 C02E 118.0(4) . . ?
C028 C031 C01X 105.6(4) . . ?
N00Q C032 C02Q 114.5(4) . . ?
N00Q C032 C036 120.7(4) . . ?
C036 C032 C02Q 124.7(4) . . ?
C02Z C033 C030 120.5(4) . . ?
N00Y C034 C03A 122.8(5) . . ?
C03F C035 C02S 119.1(4) . . ?
C039 C036 C032 118.2(5) . . ?
C025 C037 C02I 119.5(4) . . ?
C02U C039 C036 121.0(4) . . ?
C034 C03A C03L 119.7(5) . . ?
C03K C03B C021 118.6(5) . . ?
C03E C03C C02W 118.9(5) . . ?
C03W C03D C02N 119.9(4) . . ?
C03C C03E C03G 117.3(5) . . ?
C035 C03F C026 120.5(4) . . ?
N014 C03G C03E 124.9(5) . . ?
C027 C03I C03U 118.6(5) . . ?
C03P C03J C02L 120.8(5) . . ?
C03B C03K C03T 120.8(5) . . ?
C03A C03L C02Y 118.4(5) . . ?
C03X C03M C03Q 117.3(5) . . ?
N038 C03N C040 178.6(6) . . ?
N013 C03O C03W 124.2(5) . . ?
C03J C03P C03R 118.5(5) . . ?
N01I C03Q C03M 123.5(5) . . ?
C02X C03R C03P 118.6(5) . . ?
C029 C03S C03X 120.8(5) . . ?
C03K C03T C02R 119.5(5) . . ?
N016 C03U C03I 122.5(5) . . ?
F007 B03V F006 110.8(4) . . ?
F007 B03V F00I 110.0(4) . . ?
F00B B03V F006 113.1(4) . . ?
F00B B03V F007 109.9(4) . . ?
F00B B03V F00I 107.2(4) . . ?
F00I B03V F006 105.7(4) . . ?
C03D C03W C03O 117.0(5) . . ?
C03M C03X C03S 119.5(5) . . ?
F005 B03Y F004 109.0(4) . . ?
F005 B03Y F008 108.2(4) . . ?
F008 B03Y F004 108.0(4) . . ?
F00A B03Y F004 110.2(4) . . ?
F00A B03Y F005 111.8(5) . . ?
F00A B03Y F008 109.6(4) . . ?
F009 B03Z F00G 108.3(5) . . ?
F00E B03Z F009 110.1(4) . . ?
F00E B03Z F00G 110.7(5) . . ?
F00H B03Z F009 111.1(5) . . ?
F00H B03Z F00E 109.9(5) . . ?
F00H B03Z F00G 106.6(4) . . ?
F00D B041 F00F 111.4(5) . . ?
F00D B041 F00J 111.5(4) . . ?
F00D B041 F017 108.9(5) . . ?
F00J B041 F00F 109.5(5) . . ?
F00J B041 F017 107.5(5) . . ?
F017 B041 F00F 107.9(5) . . ?
N042 C043 C044 178.5(11) . . ?
N045 C047 C046 175.7(17) . . ?
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 1.902(3) . ?
Fe01 N00K 2.011(4) . ?
Fe01 N00N 1.902(3) . ?
Fe01 N00P 1.979(3) . ?
Fe01 N00S 2.015(4) . ?
Fe01 N00X 1.986(3) . ?
Fe02 N00L 2.002(4) . ?
Fe02 N00M 1.975(4) . ?
Fe02 N00U 1.893(4) . ?
Fe02 N00Y 2.006(4) . ?
Fe02 N00Z 1.968(3) . ?
Fe02 N012 1.904(4) . ?
Fe03 N00O 2.120(4) . ?
Fe03 N00Q 2.109(4) . ?
Fe03 N00W 2.155(3) . ?
Fe03 N011 2.143(3) . ?
Fe03 N013 2.271(4) . ?
Fe03 N014 2.321(4) . ?
F004 B03Y 1.409(6) . ?
F005 B03Y 1.389(6) . ?
F006 B03V 1.392(6) . ?
F007 B03V 1.372(6) . ?
F008 B03Y 1.405(7) . ?
F009 B03Z 1.382(6) . ?
F00A B03Y 1.371(6) . ?
F00B B03V 1.371(6) . ?
N00C C01C 1.373(5) . ?
N00C C01E 1.352(5) . ?
F00D B041 1.376(7) . ?
F00E B03Z 1.368(7) . ?
F00F B041 1.388(7) . ?
F00G B03Z 1.422(7) . ?
F00H B03Z 1.367(7) . ?
F00I B03V 1.390(6) . ?
F00J B041 1.377(6) . ?
N00K C019 1.372(5) . ?
N00K C01J 1.363(5) . ?
N00L N00W 1.352(5) . ?
N00L C01F 1.385(5) . ?
N00M C02L 1.372(6) . ?
N00M C02X 1.353(6) . ?
N00N C01B 1.355(5) . ?
N00N C01G 1.353(5) . ?
N00O C023 1.356(5) . ?
N00O C02E 1.346(5) . ?
N00P N00V 1.333(5) . ?
N00P C01A 1.355(5) . ?
N00Q C01Q 1.346(6) . ?
N00Q C032 1.372(6) . ?
N00R C01H 1.353(5) . ?
N00R C01K 1.355(5) . ?
N00S N011 1.372(5) . ?
N00S C01D 1.371(5) . ?
N00T N00Z 1.351(5) . ?
N00T C028 1.369(5) . ?
N00U C021 1.369(6) . ?
N00U C02R 1.349(6) . ?
N00V C01M 1.369(5) . ?
N00W C01W 1.380(5) . ?
N00X C01Y 1.366(5) . ?
N00X C02G 1.346(5) . ?
N00Y C02K 1.355(6) . ?
N00Y C034 1.357(6) . ?
N00Z C01X 1.356(5) . ?
N010 C018 1.346(5) . ?
N010 C026 1.359(5) . ?
N011 C02M 1.373(5) . ?
N012 C01S 1.361(6) . ?
N012 C02F 1.366(6) . ?
N013 C02V 1.354(6) . ?
N013 C03O 1.338(6) . ?
N014 C02Q 1.352(6) . ?
N014 C03G 1.318(6) . ?
N015 C01L 1.146(6) . ?
N016 C01T 1.327(5) . ?
N016 C03U 1.355(6) . ?
F017 B041 1.386(7) . ?
C018 C028 1.449(6) . ?
C018 C02S 1.398(6) . ?
C019 C01V 1.369(6) . ?
C01A C01B 1.452(6) . ?
C01A C01P 1.414(6) . ?
C01B C01N 1.390(6) . ?
C01C C01J 1.465(6) . ?
C01C C01R 1.370(6) . ?
C01D C01E 1.472(6) . ?
C01D C02B 1.378(6) . ?
C01E C01Z 1.372(6) . ?
C01F C024 1.379(6) . ?
C01F C02F 1.458(6) . ?
C01G C01U 1.398(6) . ?
C01G C01Y 1.447(6) . ?
C01H C01T 1.516(6) . ?
C01H C025 1.378(6) . ?
N01I C029 1.329(6) . ?
N01I C03Q 1.353(6) . ?
C01J C01O 1.399(6) . ?
C01K C01M 1.471(6) . ?
C01K C02I 1.388(6) . ?
C01L C03H 1.441(7) . ?
C01M C01P 1.366(6) . ?
C01N C02A 1.398(6) . ?
C01O C02P 1.371(6) . ?
C01Q C01W 1.439(6) . ?
C01Q C02U 1.403(6) . ?
C01R C022 1.394(6) . ?
C01S C02K 1.468(7) . ?
C01S C02T 1.381(6) . ?
C01T C020 1.392(6) . ?
C01U C02A 1.380(6) . ?
C01V C02P 1.383(6) . ?
C01W C024 1.387(6) . ?
C01X C021 1.452(6) . ?
C01X C031 1.394(6) . ?
C01Y C02J 1.408(6) . ?
C01Z C022 1.380(6) . ?
C020 C027 1.384(6) . ?
C021 C03B 1.397(6) . ?
C023 C02V 1.465(6) . ?
C023 C02Z 1.390(6) . ?
C025 C037 1.385(6) . ?
C026 C029 1.487(6) . ?
C026 C03F 1.389(6) . ?
C027 C03I 1.362(6) . ?
C028 C031 1.394(6) . ?
C029 C03S 1.370(6) . ?
C02B C02M 1.380(6) . ?
C02C C02H 1.405(6) . ?
C02C C02T 1.387(7) . ?
C02D C02G 1.395(6) . ?
C02D C02O 1.373(6) . ?
C02E C02M 1.456(6) . ?
C02E C030 1.397(6) . ?
C02F C02H 1.375(6) . ?
C02I C037 1.389(6) . ?
C02J C02O 1.373(6) . ?
C02K C02Y 1.387(6) . ?
C02L C02R 1.462(7) . ?
C02L C03J 1.388(6) . ?
C02N C02V 1.396(6) . ?
C02N C03D 1.391(6) . ?
C02Q C02W 1.394(7) . ?
C02Q C032 1.479(6) . ?
C02R C03T 1.394(7) . ?
C02S C035 1.387(6) . ?
C02U C039 1.376(7) . ?
C02W C03C 1.386(7) . ?
C02X C03R 1.363(6) . ?
C02Y C03L 1.380(7) . ?
C02Z C033 1.365(6) . ?
C030 C033 1.395(6) . ?
C032 C036 1.404(6) . ?
C034 C03A 1.377(6) . ?
C035 C03F 1.383(6) . ?
C036 C039 1.377(7) . ?
N038 C03N 1.122(6) . ?
C03A C03L 1.379(7) . ?
C03B C03K 1.373(7) . ?
C03C C03E 1.378(7) . ?
C03D C03W 1.374(6) . ?
C03E C03G 1.405(7) . ?
C03I C03U 1.385(7) . ?
C03J C03P 1.357(7) . ?
C03K C03T 1.381(7) . ?
C03M C03Q 1.369(7) . ?
C03M C03X 1.364(7) . ?
C03N C040 1.461(7) . ?
C03O C03W 1.411(6) . ?
C03P C03R 1.410(8) . ?
C03S C03X 1.372(7) . ?
N042 C043 1.116(12) . ?
C043 C044 1.487(12) . ?
N045 C047 1.096(10) . ?
C046 C047 1.400(11) . ?
