#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709886.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_7709886
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 0.866
_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  0.2924
_diffrn_reflns_av_unetI/netI     0.4816
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.866
_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            192706
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         1.906
_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         1.315
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0063(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   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2454
_refine_ls_R_factor_gt           0.0790
_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)+(0.1353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9800
_reflns_number_total             17989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_600ps
_cod_database_code               7709886
_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 0.66597(4) 0.58182(4) 0.85157(2) 0.05006(19) Uani 1 1 d . . . . .
Fe02 Fe 0.75317(5) 0.42059(4) 0.62470(2) 0.0529(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90291(5) 0.69634(4) 0.73362(3) 0.0486(2) Uani 0.92 1 d . . P . .
F004 F 0.8656(2) 0.95096(19) 0.56831(11) 0.0687(7) Uani 1 1 d . . . . .
F005 F 0.8312(2) 0.97458(19) 0.47685(11) 0.0710(7) Uani 1 1 d . . . . .
F006 F 0.3847(2) 0.7319(2) 0.63916(13) 0.0812(8) Uani 1 1 d . . . . .
F007 F 0.2793(2) 0.6996(2) 0.55864(12) 0.0865(9) Uani 1 1 d . . . . .
F008 F 0.7068(2) 0.8879(2) 0.52388(12) 0.0799(8) Uani 1 1 d . . . . .
F009 F 0.8324(2) 0.1068(2) 0.84691(13) 0.0903(10) Uani 1 1 d . . . . .
F00A F 0.8291(3) 0.8249(2) 0.50349(13) 0.0934(10) Uani 1 1 d . . . . .
F00B F 0.4092(2) 0.6397(3) 0.56707(13) 0.0925(10) Uani 1 1 d . . . . .
N00C N 0.6633(2) 0.4679(2) 0.88888(14) 0.0485(8) Uani 1 1 d . . . . .
F00D F 1.4253(3) 0.8244(3) 0.87032(14) 0.0963(10) Uani 1 1 d . . . . .
F00E F 0.9453(3) 0.1097(2) 0.92081(13) 0.0986(11) Uani 1 1 d . . . . .
F00F F 1.2719(2) 0.7659(2) 0.90030(17) 0.0968(11) Uani 1 1 d . . . . .
F00G F 0.8036(3) 0.1527(2) 0.93199(15) 0.0964(10) Uani 1 1 d . . . . .
F00H F 0.9289(2) 0.2496(2) 0.89164(15) 0.0925(10) Uani 1 1 d . . . . .
F00I F 0.2831(2) 0.5829(2) 0.61760(14) 0.0907(10) Uani 1 1 d . . . . .
F00J F 1.3446(2) 0.9266(2) 0.90002(15) 0.0894(9) Uani 1 1 d . . . . .
N00K N 0.5417(3) 0.5641(2) 0.88918(14) 0.0510(8) Uani 1 1 d . . . . .
N00L N 0.7250(3) 0.5427(2) 0.64665(13) 0.0515(8) Uani 1 1 d . . . . .
N00M N 0.8295(3) 0.4927(3) 0.56734(15) 0.0582(9) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6973(2) 0.81868(14) 0.0516(8) Uani 1 1 d . . . . .
N00O N 1.0323(3) 0.6499(2) 0.74616(14) 0.0536(9) Uani 1 1 d . . . . .
N00P N 0.5764(2) 0.5259(2) 0.78264(14) 0.0480(8) Uani 1 1 d . . . . .
N00Q N 0.8360(3) 0.8073(3) 0.72193(17) 0.0618(10) Uani 1 1 d . . . . .
N00R N 0.4364(3) 0.2844(2) 0.67555(14) 0.0535(8) Uani 1 1 d . . . . .
N00S N 0.7904(3) 0.5579(3) 0.82799(13) 0.0515(8) Uani 1 1 d . . . . .
N00T N 0.6435(3) 0.3144(2) 0.72057(14) 0.0546(9) Uani 1 1 d . . . . .
H00T H 0.582031 0.314348 0.708894 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8857(3) 0.4356(3) 0.65842(15) 0.0573(9) Uani 1 1 d . . . . .
N00V N 0.5267(3) 0.4397(2) 0.75821(13) 0.0531(9) Uani 1 1 d . . . . .
H00V H 0.533825 0.384799 0.769557 0.064 Uiso 1 1 calc R . . . .
N00W N 0.7773(3) 0.6306(2) 0.67213(14) 0.0541(9) Uani 1 1 d . . . . .
N00X N 0.7559(3) 0.6786(2) 0.90875(14) 0.0518(8) Uani 1 1 d . . . . .
N00Y N 0.7345(3) 0.2894(3) 0.58843(15) 0.0595(9) Uani 1 1 d . . . . .
N00Z N 0.7234(3) 0.3573(2) 0.69493(14) 0.0533(9) Uani 1 1 d . . . . .
N010 N 0.5133(3) 0.2545(2) 0.80336(14) 0.0546(9) Uani 1 1 d . . . . .
N011 N 0.8700(3) 0.6031(3) 0.80055(14) 0.0524(8) Uani 1 1 d . . . . .
N012 N 0.6201(3) 0.3942(3) 0.58711(14) 0.0565(9) Uani 1 1 d . . . . .
N013 N 1.0012(3) 0.7567(3) 0.66683(16) 0.0612(10) Uani 1 1 d . . . . .
N014 N 0.9934(3) 0.8247(3) 0.79563(17) 0.0606(10) Uani 1 1 d . . . . .
N015 N 1.1157(3) 0.4895(3) 0.96029(18) 0.0704(11) Uani 1 1 d . . . . .
N016 N 0.5075(3) 0.1311(3) 0.67609(17) 0.0650(10) Uani 1 1 d . . . . .
F017 F 1.4069(3) 0.8407(3) 0.96013(14) 0.1049(11) Uani 1 1 d . . . . .
C018 C 0.5917(3) 0.2204(3) 0.80050(17) 0.0516(10) Uani 1 1 d . . . . .
C019 C 0.4814(3) 0.6222(3) 0.88797(17) 0.0536(10) Uani 1 1 d . . . . .
H019 H 0.501450 0.681994 0.870755 0.064 Uiso 1 1 calc R . . . .
C01A C 0.5453(3) 0.5917(3) 0.75252(17) 0.0514(10) Uani 1 1 d . . . . .
C01B C 0.5915(3) 0.6911(3) 0.77294(17) 0.0515(10) Uani 1 1 d . . . . .
C01C C 0.5848(3) 0.4247(3) 0.91769(17) 0.0536(10) Uani 1 1 d . . . . .
C01D C 0.8168(3) 0.4876(3) 0.85656(16) 0.0514(10) Uani 1 1 d . . . . .
C01E C 0.7403(3) 0.4296(3) 0.88864(16) 0.0491(9) Uani 1 1 d . . . . .
C01F C 0.6391(3) 0.5525(3) 0.61723(17) 0.0522(10) Uani 1 1 d . . . . .
C01G C 0.7082(3) 0.7836(3) 0.84562(17) 0.0543(10) Uani 1 1 d . . . . .
C01H C 0.3770(3) 0.2025(3) 0.64667(17) 0.0534(10) Uani 1 1 d . . . . .
N01I N 0.3596(3) 0.3286(3) 0.81002(17) 0.0686(11) Uani 1 1 d . . . . .
C01J C 0.5124(3) 0.4798(3) 0.91561(16) 0.0515(10) Uani 1 1 d . . . . .
C01K C 0.3994(3) 0.3601(3) 0.67925(17) 0.0526(10) Uani 1 1 d . . . . .
C01L C 1.1018(3) 0.5636(4) 0.96266(19) 0.0600(11) Uani 1 1 d . . . . .
C01M C 0.4630(3) 0.4470(3) 0.71315(18) 0.0542(10) Uani 1 1 d . . . . .
C01N C 0.5705(3) 0.7731(3) 0.75357(18) 0.0553(10) Uani 1 1 d . . . . .
H01N H 0.522507 0.768687 0.722189 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4225(3) 0.4515(3) 0.93943(17) 0.0556(10) Uani 1 1 d . . . . .
H01O H 0.404164 0.392772 0.957840 0.067 Uiso 1 1 calc R . . . .
C01P C 0.4720(3) 0.5427(3) 0.70824(17) 0.0522(10) Uani 1 1 d . . . . .
H01P H 0.436912 0.570308 0.681108 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7625(3) 0.7920(3) 0.67974(18) 0.0577(11) Uani 1 1 d . . . . .
C01R C 0.5812(3) 0.3418(3) 0.94470(17) 0.0549(11) Uani 1 1 d . . . . .
H01R H 0.525337 0.311170 0.963641 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5739(4) 0.3067(3) 0.55944(17) 0.0596(11) Uani 1 1 d . . . . .
C01T C 0.4213(3) 0.1197(3) 0.64370(17) 0.0537(10) Uani 1 1 d . . . . .
C01U C 0.6916(3) 0.8686(3) 0.82729(18) 0.0569(11) Uani 1 1 d . . . . .
H01U H 0.727371 0.929506 0.845855 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3922(3) 0.5967(3) 0.91100(18) 0.0599(11) Uani 1 1 d . . . . .
H01V H 0.352165 0.639035 0.909797 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7235(3) 0.6935(3) 0.65768(18) 0.0554(11) Uani 1 1 d . . . . .
C01X C 0.8033(3) 0.3429(3) 0.72587(18) 0.0558(10) Uani 1 1 d . . . . .
C01Y C 0.7696(3) 0.7723(3) 0.89549(18) 0.0557(11) Uani 1 1 d . . . . .
C01Z C 0.7410(3) 0.3480(3) 0.91545(17) 0.0541(10) Uani 1 1 d . . . . .
H01Z H 0.795552 0.322370 0.914549 0.065 Uiso 1 1 calc R . . . .
C020 C 0.3748(3) 0.0364(3) 0.60934(18) 0.0597(11) Uani 1 1 d . . . . .
H020 H 0.313817 0.030363 0.586419 0.072 Uiso 1 1 calc R . . . .
C021 C 0.8979(3) 0.3885(3) 0.70501(18) 0.0561(11) Uani 1 1 d . . . . .
C022 C 0.6608(3) 0.3033(3) 0.94389(17) 0.0548(10) Uani 1 1 d . . . . .
H022 H 0.660043 0.246608 0.962817 0.066 Uiso 1 1 calc R . . . .
C023 C 1.1133(3) 0.6905(3) 0.72051(18) 0.0545(10) Uani 1 1 d . . . . .
C024 C 0.6367(3) 0.6462(3) 0.62293(18) 0.0567(11) Uani 1 1 d . . . . .
H024 H 0.586807 0.672539 0.606713 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2821(3) 0.1941(3) 0.62162(18) 0.0577(11) Uani 1 1 d . . . . .
H025 H 0.241729 0.135042 0.602620 0.069 Uiso 1 1 calc R . . . .
C026 C 0.4374(3) 0.2060(3) 0.83163(18) 0.0566(11) Uani 1 1 d . . . . .
C027 C 0.4184(3) -0.0372(3) 0.60899(19) 0.0587(11) Uani 1 1 d . . . . .
H027 H 0.387293 -0.094452 0.585964 0.070 Uiso 1 1 calc R . . . .
C028 C 0.6674(3) 0.2709(3) 0.76664(17) 0.0528(10) Uani 1 1 d . . . . .
C029 C 0.3505(3) 0.2443(3) 0.83303(18) 0.0574(11) Uani 1 1 d . . . . .
C02A C 0.6221(3) 0.8622(3) 0.78176(18) 0.0593(11) Uani 1 1 d . . . . .
H02A H 0.609156 0.919280 0.769290 0.071 Uiso 1 1 calc R . . . .
C02B C 0.9139(3) 0.4879(3) 0.84980(17) 0.0534(10) Uani 1 1 d . . . . .
H02B H 0.950398 0.447752 0.865794 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4301(4) 0.3562(4) 0.53331(18) 0.0652(13) Uani 1 1 d . . . . .
H02C H 0.363395 0.341952 0.515398 0.078 Uiso 1 1 calc R . . . .
C02D C 0.8744(3) 0.7356(4) 0.9902(2) 0.0624(12) Uani 1 1 d . . . . .
H02D H 0.907931 0.720550 1.023189 0.075 Uiso 1 1 calc R . . . .
C02E C 1.0383(3) 0.5962(3) 0.79025(18) 0.0541(10) Uani 1 1 d . . . . .
C02F C 0.5745(3) 0.4650(3) 0.58680(18) 0.0572(11) Uani 1 1 d . . . . .
C02G C 0.8060(3) 0.6622(3) 0.95525(18) 0.0583(11) Uani 1 1 d . . . . .
H02G H 0.794650 0.597077 0.965098 0.070 Uiso 1 1 calc R . . . .
C02H C 0.4785(3) 0.4480(3) 0.55979(17) 0.0591(11) Uani 1 1 d . . . . .
H02H H 0.446338 0.496928 0.559166 0.071 Uiso 1 1 calc R . . . .
C02I C 0.3052(3) 0.3575(3) 0.65398(18) 0.0606(11) Uani 1 1 d . . . . .
H02I H 0.281553 0.412067 0.656742 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8398(3) 0.8498(3) 0.92872(18) 0.0589(11) Uani 1 1 d . . . . .
H02J H 0.850746 0.914656 0.918540 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6403(3) 0.2454(3) 0.56162(17) 0.0578(11) Uani 1 1 d . . . . .
C02L C 0.9315(4) 0.5217(3) 0.58105(19) 0.0607(11) Uani 1 1 d . . . . .
C02M C 0.9443(3) 0.5611(3) 0.81405(17) 0.0513(10) Uani 1 1 d . . . . .
C02N C 1.1642(4) 0.7843(3) 0.63657(19) 0.0597(11) Uani 1 1 d . . . . .
H02N H 1.229822 0.778133 0.642756 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8924(3) 0.8301(3) 0.97623(19) 0.0618(12) Uani 1 1 d . . . . .
H02O H 0.940156 0.881167 0.998794 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3609(3) 0.5093(3) 0.93595(18) 0.0591(11) Uani 1 1 d . . . . .
H02P H 0.298081 0.489811 0.950343 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9595(3) 0.9033(3) 0.7926(2) 0.0617(12) Uani 1 1 d . . . . .
C02R C 0.9644(3) 0.4811(3) 0.6317(2) 0.0622(12) Uani 1 1 d . . . . .
C02S C 0.6014(4) 0.1400(3) 0.82791(19) 0.0637(12) Uani 1 1 d . . . . .
H02S H 0.658574 0.118682 0.825791 0.076 Uiso 1 1 calc R . . . .
C02T C 0.4786(4) 0.2862(4) 0.53306(18) 0.0643(12) Uani 1 1 d . . . . .
H02T H 0.445800 0.224514 0.514681 0.077 Uiso 1 1 calc R . . . .
C02U C 0.7323(4) 0.8699(3) 0.6593(2) 0.0634(12) Uani 1 1 d . . . . .
H02U H 0.681191 0.859558 0.628837 0.076 Uiso 1 1 calc R . . . .
C02V C 1.0943(3) 0.7472(3) 0.67331(19) 0.0593(11) Uani 1 1 d . . . . .
C02W C 0.9961(4) 0.9814(3) 0.8318(2) 0.0671(13) Uani 1 1 d . . . . .
H02W H 0.971066 1.035270 0.829120 0.081 Uiso 1 1 calc R . . . .
C02X C 0.7925(4) 0.5237(3) 0.52049(19) 0.0617(12) Uani 1 1 d . . . . .
H02X H 0.721841 0.502112 0.510127 0.074 Uiso 1 1 calc R . . . .
C02Y C 0.6118(4) 0.1517(3) 0.53849(19) 0.0675(13) Uani 1 1 d . . . . .
H02Y H 0.545356 0.122721 0.520826 0.081 Uiso 1 1 calc R . . . .
C02Z C 1.2068(3) 0.6784(3) 0.7386(2) 0.0631(12) Uani 1 1 d . . . . .
H02Z H 1.263710 0.705998 0.719845 0.076 Uiso 1 1 calc R . . . .
C030 C 1.1300(3) 0.5830(3) 0.81127(19) 0.0606(11) Uani 1 1 d . . . . .
H030 H 1.134724 0.546525 0.842787 0.073 Uiso 1 1 calc R . . . .
C031 C 0.7719(3) 0.2893(3) 0.77105(17) 0.0554(11) Uani 1 1 d . . . . .
H031 H 0.812797 0.269436 0.799034 0.066 Uiso 1 1 calc R . . . .
C032 C 0.8796(3) 0.8976(3) 0.74654(19) 0.0595(11) Uani 1 1 d . . . . .
C033 C 1.2139(4) 0.6254(3) 0.78433(19) 0.0643(12) Uani 1 1 d . . . . .
H033 H 1.276933 0.617701 0.797691 0.077 Uiso 1 1 calc R . . . .
C034 C 0.8004(4) 0.2382(3) 0.59065(18) 0.0604(11) Uani 1 1 d . . . . .
H034 H 0.866404 0.267427 0.608941 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5259(3) 0.0923(3) 0.8581(2) 0.0622(12) Uani 1 1 d . . . . .
H035 H 0.530857 0.038168 0.878168 0.075 Uiso 1 1 calc R . . . .
C036 C 0.8506(4) 0.9772(3) 0.7284(2) 0.0628(12) Uani 1 1 d . . . . .
H036 H 0.880457 1.039816 0.746200 0.075 Uiso 1 1 calc R . . . .
C037 C 0.2462(3) 0.2722(3) 0.62433(19) 0.0631(12) Uani 1 1 d . . . . .
H037 H 0.181664 0.268072 0.606143 0.076 Uiso 1 1 calc R . . . .
N038 N 0.6354(3) 0.7812(3) 1.0037(2) 0.0852(14) Uani 1 1 d . . . . .
C039 C 0.7775(4) 0.9614(4) 0.6839(2) 0.0679(13) Uani 1 1 d . . . . .
H039 H 0.757798 1.014362 0.669858 0.081 Uiso 1 1 calc R . . . .
C03A C 0.7760(4) 0.1458(3) 0.5676(2) 0.0720(14) Uani 1 1 d . . . . .
H03A H 0.825046 0.112698 0.569738 0.086 Uiso 1 1 calc R . . . .
C03B C 0.9932(4) 0.3835(4) 0.7250(2) 0.0662(12) Uani 1 1 d . . . . .
H03B H 1.002124 0.349049 0.756908 0.079 Uiso 1 1 calc R . . . .
C03C C 1.0692(4) 0.9800(3) 0.8748(2) 0.0692(13) Uani 1 1 d . . . . .
H03C H 1.094540 1.032771 0.901647 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1371(4) 0.8301(3) 0.5912(2) 0.0629(12) Uani 1 1 d . . . . .
H03D H 1.183741 0.855034 0.565591 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1048(4) 0.9008(4) 0.8780(2) 0.0683(13) Uani 1 1 d . . . . .
H03E H 1.154690 0.897366 0.906754 0.082 Uiso 1 1 calc R . . . .
C03F C 0.4425(4) 0.1244(3) 0.8590(2) 0.0685(13) Uani 1 1 d . . . . .
H03F H 0.388550 0.090250 0.878323 0.082 Uiso 1 1 calc R . . . .
C03G C 1.0636(4) 0.8256(3) 0.8366(2) 0.0645(12) Uani 1 1 d . . . . .
H03G H 1.088051 0.771327 0.838250 0.077 Uiso 1 1 calc R . . . .
C03H C 1.0831(4) 0.6556(4) 0.9650(2) 0.0756(14) Uani 1 1 d . . . . .
H03H H 1.025418 0.653746 0.938021 0.113 Uiso 1 1 calc GR . . . .
H03N H 1.142565 0.706515 0.956405 0.113 Uiso 1 1 calc GR . . . .
H03V H 1.068463 0.669357 1.002313 0.113 Uiso 1 1 calc GR . . . .
C03I C 0.5058(4) -0.0269(4) 0.6418(2) 0.0698(13) Uani 1 1 d . . . . .
H03I H 0.537033 -0.076609 0.642119 0.084 Uiso 1 1 calc R . . . .
C03J C 0.9956(4) 0.5844(3) 0.5485(2) 0.0705(13) Uani 1 1 d . . . . .
H03J H 1.066314 0.603825 0.558733 0.085 Uiso 1 1 calc R . . . .
C03K C 1.0732(4) 0.4289(4) 0.6979(2) 0.0676(13) Uani 1 1 d . . . . .
H03K H 1.138485 0.426856 0.711497 0.081 Uiso 1 1 calc R . . . .
C03L C 0.6803(4) 0.1003(4) 0.5411(2) 0.0718(14) Uani 1 1 d . . . . .
H03L H 0.662335 0.035959 0.525350 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1973(4) 0.3253(4) 0.8347(2) 0.0679(13) Uani 1 1 d . . . . .
H03M H 0.145096 0.354447 0.834339 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6379(4) 0.8567(4) 0.9916(2) 0.0708(13) Uani 1 1 d . . . . .
C03O C 0.9768(4) 0.8007(4) 0.6224(2) 0.0723(14) Uani 1 1 d . . . . .
H03O H 0.910926 0.806364 0.616816 0.087 Uiso 1 1 calc R . . . .
C03P C 0.9563(4) 0.6175(4) 0.5021(2) 0.0764(15) Uani 1 1 d . . . . .
H03P H 0.999131 0.661859 0.480524 0.092 Uiso 1 1 calc R . . . .
C03Q C 0.2836(4) 0.3680(4) 0.8112(2) 0.0777(15) Uani 1 1 d . . . . .
H03Q H 0.290326 0.428221 0.795003 0.093 Uiso 1 1 calc R . . . .
C03R C 0.8521(4) 0.5853(4) 0.4867(2) 0.0732(14) Uani 1 1 d . . . . .
H03R H 0.823140 0.605448 0.453844 0.088 Uiso 1 1 calc R . . . .
C03S C 0.2666(4) 0.1998(4) 0.8576(3) 0.0852(17) Uani 1 1 d . . . . .
H03S H 0.261456 0.140150 0.874203 0.102 Uiso 1 1 calc R . . . .
C03T C 1.0603(4) 0.4781(4) 0.6508(2) 0.0715(13) Uani 1 1 d . . . . .
H03T H 1.116059 0.509151 0.631832 0.086 Uiso 1 1 calc R . . . .
C03U C 0.5486(4) 0.0581(4) 0.6749(2) 0.0753(14) Uani 1 1 d . . . . .
H03U H 0.609841 0.065350 0.697797 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3403(4) 0.6648(4) 0.5945(2) 0.0608(13) Uani 1 1 d . . . . .
C03W C 1.0426(3) 0.8393(4) 0.5832(2) 0.0689(13) Uani 1 1 d . . . . .
H03W H 1.022236 0.870706 0.552295 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1893(4) 0.2398(4) 0.8586(3) 0.0885(17) Uani 1 1 d . . . . .
H03X H 0.131416 0.208121 0.875722 0.106 Uiso 1 1 calc R . . . .
B03Y B 0.8088(4) 0.9076(4) 0.5173(2) 0.0627(14) Uani 1 1 d . . . . .
B03Z B 0.8792(5) 0.1543(4) 0.8973(3) 0.0705(15) Uani 1 1 d . . . . .
C040 C 0.6396(5) 0.9531(4) 0.9756(3) 0.0879(17) Uani 1 1 d . . . . .
H04A H 0.590429 0.947714 0.942989 0.132 Uiso 1 1 calc GR . . . .
H04B H 0.706931 0.988548 0.966776 0.132 Uiso 1 1 calc GR . . . .
H04C H 0.622678 0.987819 1.006235 0.132 Uiso 1 1 calc GR . . . .
B041 B 1.3617(5) 0.8397(4) 0.9062(3) 0.0738(16) Uani 1 1 d . . . . .
N042 N 1.2047(7) 1.0022(9) 0.7499(4) 0.189(5) Uani 1 1 d . . . . .
C043 C 1.2682(8) 0.9689(7) 0.7526(3) 0.115(3) Uani 1 1 d . . . . .
C044 C 1.3542(7) 0.9295(6) 0.7571(3) 0.131(3) Uani 1 1 d . . . . .
H04D H 1.359051 0.901356 0.720935 0.197 Uiso 1 1 calc GR . . . .
H04E H 1.344063 0.879368 0.784126 0.197 Uiso 1 1 calc GR . . . .
H04F H 1.416443 0.981714 0.769329 0.197 Uiso 1 1 calc GR . . . .
N045 N 0.9943(6) 1.1960(6) 0.6535(6) 0.223(6) Uani 1 1 d . . . . .
C046 C 1.0553(5) 1.0502(5) 0.6481(4) 0.121(3) Uani 1 1 d . . . . .
H04G H 1.087799 1.052044 0.614249 0.181 Uiso 1 1 calc GR . . . .
H04H H 0.997756 0.991321 0.646414 0.181 Uiso 1 1 calc GR . . . .
H04I H 1.103607 1.050397 0.680310 0.181 Uiso 1 1 calc GR . . . .
C047 C 1.0220(6) 1.1320(6) 0.6527(6) 0.185(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 80.02(14) . . ?
N00C Fe01 N00N 174.24(15) . . ?
N00C Fe01 N00P 100.77(14) . . ?
N00C Fe01 N00S 79.93(14) . . ?
N00C Fe01 N00X 98.41(14) . . ?
N00K Fe01 N00S 159.95(14) . . ?
N00N Fe01 N00K 94.36(14) . . ?
N00N Fe01 N00P 80.11(14) . . ?
N00N Fe01 N00S 105.68(15) . . ?
N00N Fe01 N00X 80.72(14) . . ?
N00P Fe01 N00K 87.65(14) . . ?
N00P Fe01 N00S 96.43(14) . . ?
N00P Fe01 N00X 160.80(14) . . ?
N00X Fe01 N00K 94.91(14) . . ?
N00X Fe01 N00S 87.67(14) . . ?
N00L Fe02 N00Y 160.36(16) . . ?
N00M Fe02 N00L 87.68(14) . . ?
N00M Fe02 N00Y 94.63(15) . . ?
N00M Fe02 N00Z 160.58(16) . . ?
N00U Fe02 N00L 105.13(15) . . ?
N00U Fe02 N00M 80.91(16) . . ?
N00U Fe02 N00Y 94.49(16) . . ?
N00U Fe02 N00Z 79.74(15) . . ?
N00U Fe02 N012 174.43(16) . . ?
N00Z Fe02 N00L 95.75(14) . . ?
N00Z Fe02 N00Y 88.54(14) . . ?
N012 Fe02 N00L 80.39(15) . . ?
N012 Fe02 N00M 98.81(15) . . ?
N012 Fe02 N00Y 79.98(16) . . ?
N012 Fe02 N00Z 100.61(15) . . ?
N00O Fe03 N00W 123.71(14) . . ?
N00O Fe03 N011 77.92(13) . . ?
N00O Fe03 N013 72.22(13) . . ?
N00O Fe03 N014 85.04(14) . . ?
N00Q Fe03 N00O 150.64(14) . . ?
N00Q Fe03 N00W 77.48(15) . . ?
N00Q Fe03 N011 120.46(14) . . ?
N00Q Fe03 N013 88.84(14) . . ?
N00Q Fe03 N014 72.94(14) . . ?
N00W Fe03 N013 90.81(14) . . ?
N00W Fe03 N014 150.28(14) . . ?
N011 Fe03 N00W 102.04(13) . . ?
N011 Fe03 N013 149.78(14) . . ?
N011 Fe03 N014 90.52(13) . . ?
N013 Fe03 N014 91.51(14) . . ?
C01C N00C Fe01 120.2(3) . . ?
C01E N00C Fe01 120.7(3) . . ?
C01E N00C C01C 119.1(3) . . ?
C019 N00K Fe01 127.7(3) . . ?
C019 N00K C01J 117.7(4) . . ?
C01J N00K Fe01 114.4(3) . . ?
N00W N00L Fe02 137.3(3) . . ?
N00W N00L C01F 107.4(3) . . ?
C01F N00L Fe02 112.9(3) . . ?
C02L N00M Fe02 114.1(3) . . ?
C02X N00M Fe02 127.5(3) . . ?
C02X N00M C02L 118.0(4) . . ?
C01B N00N Fe01 119.1(3) . . ?
C01G N00N Fe01 119.3(3) . . ?
C01G N00N C01B 120.7(4) . . ?
C023 N00O Fe03 121.0(3) . . ?
C023 N00O C02E 120.9(4) . . ?
C02E N00O Fe03 116.2(3) . . ?
N00V N00P Fe01 139.0(3) . . ?
N00V N00P C01A 106.4(3) . . ?
C01A N00P Fe01 114.2(3) . . ?
C01Q N00Q Fe03 116.2(3) . . ?
C01Q N00Q C032 120.4(4) . . ?
C032 N00Q Fe03 121.6(3) . . ?
C01H N00R C01K 117.7(4) . . ?
N011 N00S Fe01 139.0(3) . . ?
N011 N00S C01D 106.5(3) . . ?
C01D N00S Fe01 112.7(3) . . ?
N00Z N00T C028 112.7(4) . . ?
C021 N00U Fe02 118.7(3) . . ?
C02R N00U Fe02 119.3(3) . . ?
C02R N00U C021 121.3(4) . . ?
N00P N00V C01M 111.4(3) . . ?
N00L N00W Fe03 140.6(3) . . ?
N00L N00W C01W 107.2(3) . . ?
C01W N00W Fe03 111.7(3) . . ?
C01Y N00X Fe01 113.5(3) . . ?
C02G N00X Fe01 128.0(3) . . ?
C02G N00X C01Y 118.4(4) . . ?
C02K N00Y Fe02 114.5(3) . . ?
C034 N00Y Fe02 128.1(3) . . ?
C034 N00Y C02K 117.2(4) . . ?
N00T N00Z Fe02 138.7(3) . . ?
N00T N00Z C01X 105.7(3) . . ?
C01X N00Z Fe02 115.2(3) . . ?
C018 N010 C026 119.0(4) . . ?
N00S N011 Fe03 139.4(3) . . ?
N00S N011 C02M 107.7(3) . . ?
C02M N011 Fe03 111.6(3) . . ?
C01S N012 Fe02 119.7(3) . . ?
C01S N012 C02F 121.0(4) . . ?
C02F N012 Fe02 119.2(3) . . ?
C02V N013 Fe03 115.9(3) . . ?
C03O N013 Fe03 126.9(3) . . ?
C03O N013 C02V 117.1(4) . . ?
C02Q N014 Fe03 114.0(3) . . ?
C03G N014 Fe03 127.8(3) . . ?
C03G N014 C02Q 117.6(4) . . ?
C01T N016 C03U 117.5(4) . . ?
N010 C018 C028 116.9(4) . . ?
N010 C018 C02S 123.0(4) . . ?
C02S C018 C028 120.1(4) . . ?
N00K C019 C01V 121.9(4) . . ?
N00P C01A C01B 114.7(4) . . ?
N00P C01A C01P 109.4(4) . . ?
C01P C01A C01B 135.9(4) . . ?
N00N C01B C01A 110.9(4) . . ?
N00N C01B C01N 121.0(4) . . ?
C01N C01B C01A 128.1(4) . . ?
N00C C01C C01J 110.9(4) . . ?
N00C C01C C01R 121.0(4) . . ?
C01R C01C C01J 128.0(4) . . ?
N00S C01D C01E 115.1(4) . . ?
N00S C01D C02B 111.9(4) . . ?
C02B C01D C01E 133.0(4) . . ?
N00C C01E C01D 110.2(3) . . ?
N00C C01E C01Z 122.1(4) . . ?
C01Z C01E C01D 127.7(4) . . ?
N00L C01F C02F 114.7(4) . . ?
C024 C01F N00L 110.6(4) . . ?
C024 C01F C02F 134.6(4) . . ?
N00N C01G C01U 120.8(4) . . ?
N00N C01G C01Y 111.3(4) . . ?
C01U C01G C01Y 127.7(4) . . ?
N00R C01H C01T 115.9(4) . . ?
N00R C01H C025 122.6(4) . . ?
C025 C01H C01T 121.5(4) . . ?
C029 N01I C03Q 118.4(4) . . ?
N00K C01J C01C 113.9(4) . . ?
N00K C01J C01O 122.0(4) . . ?
C01O C01J C01C 124.1(4) . . ?
N00R C01K C01M 117.0(4) . . ?
N00R C01K C02I 122.9(4) . . ?
C02I C01K C01M 120.1(4) . . ?
N015 C01L C03H 179.2(6) . . ?
N00V C01M C01K 121.2(4) . . ?
C01P C01M N00V 108.0(4) . . ?
C01P C01M C01K 130.9(4) . . ?
C01B C01N C02A 117.9(4) . . ?
C02P C01O C01J 119.4(4) . . ?
C01M C01P C01A 104.9(4) . . ?
N00Q C01Q C01W 114.4(4) . . ?
N00Q C01Q C02U 120.1(4) . . ?
C02U C01Q C01W 125.4(4) . . ?
C01C C01R C022 119.0(4) . . ?
N012 C01S C02K 111.4(4) . . ?
N012 C01S C02T 120.5(5) . . ?
C02T C01S C02K 128.1(4) . . ?
N016 C01T C01H 116.0(4) . . ?
N016 C01T C020 122.0(4) . . ?
C020 C01T C01H 122.0(4) . . ?
C02A C01U C01G 118.6(4) . . ?
C019 C01V C02P 120.1(4) . . ?
N00W C01W C01Q 118.4(4) . . ?
N00W C01W C024 110.5(4) . . ?
C024 C01W C01Q 131.1(4) . . ?
N00Z C01X C021 113.2(4) . . ?
N00Z C01X C031 110.2(4) . . ?
C031 C01X C021 136.7(4) . . ?
N00X C01Y C01G 114.7(4) . . ?
N00X C01Y C02J 120.7(4) . . ?
C02J C01Y C01G 124.6(4) . . ?
C01E C01Z C022 118.9(4) . . ?
C027 C020 C01T 119.3(4) . . ?
N00U C021 C01X 112.0(4) . . ?
N00U C021 C03B 120.0(4) . . ?
C03B C021 C01X 127.9(4) . . ?
C01Z C022 C01R 119.8(4) . . ?
N00O C023 C02V 114.2(4) . . ?
N00O C023 C02Z 121.1(4) . . ?
C02Z C023 C02V 124.8(4) . . ?
C01F C024 C01W 104.3(4) . . ?
C01H C025 C037 119.3(4) . . ?
N010 C026 C029 117.8(4) . . ?
N010 C026 C03F 120.3(4) . . ?
C03F C026 C029 121.9(4) . . ?
C03I C027 C020 119.5(4) . . ?
N00T C028 C018 121.5(4) . . ?
N00T C028 C031 105.5(4) . . ?
C031 C028 C018 132.9(4) . . ?
N01I C029 C026 115.8(4) . . ?
N01I C029 C03S 120.3(5) . . ?
C03S C029 C026 123.9(4) . . ?
C01U C02A C01N 121.1(4) . . ?
C02M C02B C01D 102.9(4) . . ?
C02T C02C C02H 120.6(5) . . ?
C02O C02D C02G 119.0(4) . . ?
N00O C02E C02M 113.4(4) . . ?
N00O C02E C030 121.0(4) . . ?
C030 C02E C02M 125.6(4) . . ?
N012 C02F C01F 111.2(4) . . ?
N012 C02F C02H 120.4(4) . . ?
C02H C02F C01F 128.4(4) . . ?
N00X C02G C02D 123.4(4) . . ?
C02F C02H C02C 118.0(5) . . ?
C01K C02I C037 117.9(5) . . ?
C02O C02J C01Y 119.4(4) . . ?
N00Y C02K C01S 114.0(4) . . ?
N00Y C02K C02Y 122.1(5) . . ?
C02Y C02K C01S 123.9(5) . . ?
N00M C02L C02R 113.8(4) . . ?
N00M C02L C03J 121.3(5) . . ?
C03J C02L C02R 125.0(5) . . ?
N011 C02M C02B 111.0(4) . . ?
N011 C02M C02E 119.0(4) . . ?
C02B C02M C02E 130.0(4) . . ?
C03D C02N C02V 119.3(4) . . ?
C02D C02O C02J 119.0(4) . . ?
C01O C02P C01V 118.7(4) . . ?
N014 C02Q C02W 121.4(5) . . ?
N014 C02Q C032 115.3(4) . . ?
C02W C02Q C032 123.3(4) . . ?
N00U C02R C02L 111.2(4) . . ?
N00U C02R C03T 120.1(5) . . ?
C03T C02R C02L 128.5(5) . . ?
C035 C02S C018 118.1(5) . . ?
C01S C02T C02C 119.4(5) . . ?
C039 C02U C01Q 119.4(5) . . ?
N013 C02V C023 114.4(4) . . ?
N013 C02V C02N 122.2(4) . . ?
C02N C02V C023 123.4(4) . . ?
C03C C02W C02Q 119.8(5) . . ?
N00M C02X C03R 123.3(5) . . ?
C03L C02Y C02K 119.9(5) . . ?
C033 C02Z C023 118.3(4) . . ?
C033 C030 C02E 117.8(4) . . ?
C01X C031 C028 105.8(4) . . ?
N00Q C032 C02Q 114.2(4) . . ?
N00Q C032 C036 121.6(5) . . ?
C036 C032 C02Q 124.2(4) . . ?
C02Z C033 C030 121.0(4) . . ?
N00Y C034 C03A 122.6(5) . . ?
C02S C035 C03F 119.0(4) . . ?
C039 C036 C032 117.7(5) . . ?
C025 C037 C02I 119.7(4) . . ?
C036 C039 C02U 120.9(5) . . ?
C034 C03A C03L 120.5(5) . . ?
C03K C03B C021 118.9(5) . . ?
C03E C03C C02W 119.2(5) . . ?
C03W C03D C02N 119.6(4) . . ?
C03C C03E C03G 117.0(5) . . ?
C035 C03F C026 120.4(4) . . ?
N014 C03G C03E 125.0(5) . . ?
C027 C03I C03U 118.3(5) . . ?
C03P C03J C02L 119.8(5) . . ?
C03B C03K C03T 120.8(5) . . ?
C02Y C03L C03A 117.6(5) . . ?
C03X C03M C03Q 117.6(5) . . ?
N038 C03N C040 179.1(7) . . ?
N013 C03O C03W 124.1(5) . . ?
C03J C03P C03R 119.3(5) . . ?
N01I C03Q C03M 123.4(5) . . ?
C02X C03R C03P 118.3(5) . . ?
C029 C03S C03X 121.3(5) . . ?
C03K C03T C02R 118.9(5) . . ?
N016 C03U C03I 123.4(5) . . ?
F007 B03V F006 110.4(4) . . ?
F007 B03V F00I 109.7(4) . . ?
F00B B03V F006 112.7(4) . . ?
F00B B03V F007 110.3(4) . . ?
F00B B03V F00I 108.2(4) . . ?
F00I B03V F006 105.3(4) . . ?
C03D C03W C03O 117.6(5) . . ?
C03M C03X C03S 119.0(5) . . ?
F005 B03Y F004 108.4(4) . . ?
F005 B03Y F008 108.1(4) . . ?
F008 B03Y F004 107.6(4) . . ?
F00A B03Y F004 110.6(4) . . ?
F00A B03Y F005 111.5(5) . . ?
F00A B03Y F008 110.6(4) . . ?
F009 B03Z F00G 108.1(5) . . ?
F00E B03Z F009 109.9(5) . . ?
F00E B03Z F00G 111.0(5) . . ?
F00H B03Z F009 111.8(5) . . ?
F00H B03Z F00E 109.6(5) . . ?
F00H B03Z F00G 106.4(5) . . ?
F00D B041 F00F 111.3(5) . . ?
F00D B041 F017 108.3(5) . . ?
F00F B041 F017 107.4(5) . . ?
F00J B041 F00D 112.1(4) . . ?
F00J B041 F00F 110.2(5) . . ?
F00J B041 F017 107.4(5) . . ?
N042 C043 C044 177.5(11) . . ?
N045 C047 C046 176.4(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 1.897(3) . ?
Fe01 N00K 2.009(4) . ?
Fe01 N00N 1.899(3) . ?
Fe01 N00P 1.980(3) . ?
Fe01 N00S 2.020(4) . ?
Fe01 N00X 1.991(4) . ?
Fe02 N00L 2.003(4) . ?
Fe02 N00M 1.976(4) . ?
Fe02 N00U 1.899(4) . ?
Fe02 N00Y 2.011(4) . ?
Fe02 N00Z 1.983(3) . ?
Fe02 N012 1.914(4) . ?
Fe03 N00O 2.117(4) . ?
Fe03 N00Q 2.107(4) . ?
Fe03 N00W 2.148(3) . ?
Fe03 N011 2.141(3) . ?
Fe03 N013 2.266(4) . ?
Fe03 N014 2.322(4) . ?
F004 B03Y 1.421(6) . ?
F005 B03Y 1.392(6) . ?
F006 B03V 1.400(6) . ?
F007 B03V 1.367(6) . ?
F008 B03Y 1.402(7) . ?
F009 B03Z 1.388(6) . ?
F00A B03Y 1.359(6) . ?
F00B B03V 1.362(6) . ?
N00C C01C 1.368(5) . ?
N00C C01E 1.358(5) . ?
F00D B041 1.375(7) . ?
F00E B03Z 1.369(7) . ?
F00F B041 1.377(7) . ?
F00G B03Z 1.421(7) . ?
F00H B03Z 1.365(7) . ?
F00I B03V 1.388(6) . ?
F00J B041 1.362(7) . ?
N00K C019 1.363(5) . ?
N00K C01J 1.366(5) . ?
N00L N00W 1.360(5) . ?
N00L C01F 1.382(5) . ?
N00M C02L 1.368(6) . ?
N00M C02X 1.345(6) . ?
N00N C01B 1.363(5) . ?
N00N C01G 1.350(6) . ?
N00O C023 1.341(5) . ?
N00O C02E 1.351(5) . ?
N00P N00V 1.324(5) . ?
N00P C01A 1.363(5) . ?
N00Q C01Q 1.339(6) . ?
N00Q C032 1.361(6) . ?
N00R C01H 1.356(5) . ?
N00R C01K 1.356(6) . ?
N00S N011 1.365(5) . ?
N00S C01D 1.367(5) . ?
N00T N00Z 1.336(5) . ?
N00T C028 1.360(5) . ?
N00U C021 1.360(5) . ?
N00U C02R 1.347(6) . ?
N00V C01M 1.366(5) . ?
N00W C01W 1.380(6) . ?
N00X C01Y 1.367(5) . ?
N00X C02G 1.332(5) . ?
N00Y C02K 1.368(6) . ?
N00Y C034 1.349(6) . ?
N00Z C01X 1.356(6) . ?
N010 C018 1.344(5) . ?
N010 C026 1.355(5) . ?
N011 C02M 1.375(5) . ?
N012 C01S 1.362(6) . ?
N012 C02F 1.366(6) . ?
N013 C02V 1.350(6) . ?
N013 C03O 1.334(6) . ?
N014 C02Q 1.363(6) . ?
N014 C03G 1.322(6) . ?
N015 C01L 1.152(6) . ?
N016 C01T 1.335(6) . ?
N016 C03U 1.352(6) . ?
F017 B041 1.393(7) . ?
C018 C028 1.447(6) . ?
C018 C02S 1.393(6) . ?
C019 C01V 1.379(6) . ?
C01A C01B 1.442(6) . ?
C01A C01P 1.418(6) . ?
C01B C01N 1.391(6) . ?
C01C C01J 1.469(6) . ?
C01C C01R 1.375(6) . ?
C01D C01E 1.463(6) . ?
C01D C02B 1.391(6) . ?
C01E C01Z 1.368(6) . ?
C01F C024 1.376(6) . ?
C01F C02F 1.448(6) . ?
C01G C01U 1.397(6) . ?
C01G C01Y 1.454(6) . ?
C01H C01T 1.515(6) . ?
C01H C025 1.374(6) . ?
N01I C029 1.333(6) . ?
N01I C03Q 1.359(6) . ?
C01J C01O 1.399(6) . ?
C01K C01M 1.477(6) . ?
C01K C02I 1.388(6) . ?
C01L C03H 1.438(7) . ?
C01M C01P 1.364(6) . ?
C01N C02A 1.398(6) . ?
C01O C02P 1.374(6) . ?
C01Q C01W 1.435(6) . ?
C01Q C02U 1.407(6) . ?
C01R C022 1.396(6) . ?
C01S C02K 1.468(7) . ?
C01S C02T 1.364(6) . ?
C01T C020 1.394(6) . ?
C01U C02A 1.377(6) . ?
C01V C02P 1.388(6) . ?
C01W C024 1.386(6) . ?
C01X C021 1.446(6) . ?
C01X C031 1.394(6) . ?
C01Y C02J 1.417(6) . ?
C01Z C022 1.383(6) . ?
C020 C027 1.383(6) . ?
C021 C03B 1.399(6) . ?
C023 C02V 1.476(6) . ?
C023 C02Z 1.403(6) . ?
C025 C037 1.375(6) . ?
C026 C029 1.490(6) . ?
C026 C03F 1.389(6) . ?
C027 C03I 1.358(6) . ?
C028 C031 1.402(6) . ?
C029 C03S 1.368(7) . ?
C02B C02M 1.384(6) . ?
C02C C02H 1.404(6) . ?
C02C C02T 1.383(7) . ?
C02D C02G 1.395(6) . ?
C02D C02O 1.376(6) . ?
C02E C02M 1.453(6) . ?
C02E C030 1.403(6) . ?
C02F C02H 1.384(6) . ?
C02I C037 1.397(6) . ?
C02J C02O 1.387(6) . ?
C02K C02Y 1.384(6) . ?
C02L C02R 1.469(7) . ?
C02L C03J 1.398(6) . ?
C02N C02V 1.395(6) . ?
C02N C03D 1.379(6) . ?
C02Q C02W 1.398(7) . ?
C02Q C032 1.480(7) . ?
C02R C03T 1.391(7) . ?
C02S C035 1.376(6) . ?
C02U C039 1.377(7) . ?
C02W C03C 1.390(7) . ?
C02X C03R 1.380(6) . ?
C02Y C03L 1.382(7) . ?
C02Z C033 1.378(6) . ?
C030 C033 1.395(6) . ?
C032 C036 1.402(6) . ?
C034 C03A 1.371(6) . ?
C035 C03F 1.388(7) . ?
C036 C039 1.374(7) . ?
N038 C03N 1.133(6) . ?
C03A C03L 1.384(7) . ?
C03B C03K 1.366(7) . ?
C03C C03E 1.387(7) . ?
C03D C03W 1.368(6) . ?
C03E C03G 1.407(7) . ?
C03I C03U 1.392(7) . ?
C03J C03P 1.365(7) . ?
C03K C03T 1.389(7) . ?
C03M C03Q 1.376(7) . ?
C03M C03X 1.362(7) . ?
C03N C040 1.454(7) . ?
C03O C03W 1.407(6) . ?
C03P C03R 1.402(8) . ?
C03S C03X 1.380(7) . ?
N042 C043 1.133(12) . ?
C043 C044 1.480(12) . ?
N045 C047 1.111(10) . ?
C046 C047 1.408(11) . ?
