#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709887.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_7709887
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 0.914
_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  0.3256
_diffrn_reflns_av_unetI/netI     0.4145
_diffrn_reflns_Laue_measured_fraction_full 0.914
_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            180192
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.474
_diffrn_reflns_theta_min         1.875
_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         1.250
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0071(7)
_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   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2482
_refine_ls_R_factor_gt           0.0880
_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)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9057
_reflns_number_total             17962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_400ps1
_cod_database_code               7709887
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.92)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.66579(6) 0.58158(5) 0.85151(3) 0.0565(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75298(6) 0.42058(5) 0.62468(3) 0.0590(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90289(6) 0.69637(5) 0.73375(3) 0.0547(2) Uani 0.92 1 d . . P . .
F004 F 0.8660(2) 0.9514(2) 0.56854(12) 0.0738(8) Uani 1 1 d . . . . .
F005 F 0.8314(3) 0.9749(2) 0.47723(12) 0.0769(9) Uani 1 1 d . . . . .
F006 F 0.3843(3) 0.7317(2) 0.63908(15) 0.0884(10) Uani 1 1 d . . . . .
F007 F 0.2789(3) 0.6992(3) 0.55857(13) 0.0918(11) Uani 1 1 d . . . . .
F008 F 0.7065(3) 0.8882(2) 0.52386(15) 0.0876(10) Uani 1 1 d . . . . .
F009 F 0.8324(3) 0.1068(3) 0.84690(16) 0.0963(12) Uani 1 1 d . . . . .
F00A F 0.8287(3) 0.8251(2) 0.50413(15) 0.0981(12) Uani 1 1 d . . . . .
F00B F 0.4094(3) 0.6399(3) 0.56721(16) 0.0993(12) Uani 1 1 d . . . . .
N00C N 0.6630(3) 0.4676(3) 0.88864(16) 0.0562(10) Uani 1 1 d . . . . .
F00D F 1.4254(3) 0.8250(3) 0.87014(17) 0.1040(13) Uani 1 1 d . . . . .
F00E F 0.9450(3) 0.1095(3) 0.92094(15) 0.1062(14) Uani 1 1 d . . . . .
F00F F 1.2713(3) 0.7655(3) 0.9002(2) 0.1045(13) Uani 1 1 d . . . . .
F00G F 0.8038(3) 0.1524(3) 0.93201(18) 0.1072(13) Uani 1 1 d . . . . .
F00H F 0.9289(3) 0.2497(3) 0.89169(18) 0.1000(12) Uani 1 1 d . . . . .
F00I F 0.2830(3) 0.5824(3) 0.61712(17) 0.0976(12) Uani 1 1 d . . . . .
F00J F 1.3452(3) 0.9268(2) 0.90021(17) 0.0954(12) Uani 1 1 d . . . . .
N00K N 0.5422(3) 0.5643(3) 0.88907(16) 0.0583(10) Uani 1 1 d . . . . .
N00L N 0.7251(3) 0.5428(3) 0.64681(16) 0.0587(10) Uani 1 1 d . . . . .
N00M N 0.8297(4) 0.4929(3) 0.56792(18) 0.0670(11) Uani 1 1 d . . . . .
N00N N 0.6580(3) 0.6969(3) 0.81881(17) 0.0567(10) Uani 1 1 d . . . . .
N00O N 1.0316(3) 0.6493(3) 0.74603(17) 0.0608(11) Uani 1 1 d . . . . .
N00P N 0.5768(3) 0.5265(3) 0.78305(17) 0.0537(9) Uani 1 1 d . . . . .
N00Q N 0.8358(3) 0.8074(3) 0.72167(18) 0.0636(11) Uani 1 1 d . . . . .
N00R N 0.4367(3) 0.2847(3) 0.67582(16) 0.0605(11) Uani 1 1 d . . . . .
N00S N 0.7903(3) 0.5581(3) 0.82795(16) 0.0577(10) Uani 1 1 d . . . . .
N00T N 0.6434(3) 0.3143(3) 0.72001(16) 0.0615(11) Uani 1 1 d . . . . .
H00T H 0.581731 0.313453 0.708189 0.074 Uiso 1 1 calc R . . . .
N00U N 0.8853(3) 0.4359(3) 0.65810(18) 0.0632(11) Uani 1 1 d . . . . .
N00V N 0.5262(3) 0.4391(3) 0.75809(16) 0.0567(10) Uani 1 1 d . . . . .
H00V H 0.533211 0.384005 0.769238 0.068 Uiso 1 1 calc R . . . .
N00W N 0.7777(3) 0.6312(3) 0.67218(16) 0.0616(11) Uani 1 1 d . . . . .
N00X N 0.7555(3) 0.6784(3) 0.90845(16) 0.0592(10) Uani 1 1 d . . . . .
N00Y N 0.7338(4) 0.2895(3) 0.58827(17) 0.0649(11) Uani 1 1 d . . . . .
N00Z N 0.7236(3) 0.3578(3) 0.69461(17) 0.0577(10) Uani 1 1 d . . . . .
N010 N 0.5127(3) 0.2546(3) 0.80313(16) 0.0575(10) Uani 1 1 d . . . . .
N011 N 0.8698(3) 0.6030(3) 0.80080(16) 0.0560(10) Uani 1 1 d . . . . .
N012 N 0.6200(3) 0.3946(3) 0.58722(17) 0.0622(11) Uani 1 1 d . . . . .
N013 N 1.0016(3) 0.7580(3) 0.66696(18) 0.0670(12) Uani 1 1 d . . . . .
N014 N 0.9936(3) 0.8252(3) 0.7959(2) 0.0660(11) Uani 1 1 d . . . . .
N015 N 1.1151(4) 0.4887(4) 0.9602(2) 0.0753(13) Uani 1 1 d . . . . .
N016 N 0.5064(4) 0.1309(3) 0.6763(2) 0.0717(12) Uani 1 1 d . . . . .
F017 F 1.4064(3) 0.8400(3) 0.96020(17) 0.1133(14) Uani 1 1 d . . . . .
C018 C 0.5918(4) 0.2204(4) 0.80029(19) 0.0573(12) Uani 1 1 d . . . . .
C019 C 0.4804(4) 0.6216(4) 0.88799(19) 0.0574(12) Uani 1 1 d . . . . .
H019 H 0.499599 0.680984 0.870304 0.069 Uiso 1 1 calc R . . . .
C01A C 0.5451(4) 0.5916(4) 0.7524(2) 0.0576(12) Uani 1 1 d . . . . .
C01B C 0.5913(4) 0.6900(4) 0.7729(2) 0.0597(12) Uani 1 1 d . . . . .
C01C C 0.5845(4) 0.4249(4) 0.9178(2) 0.0584(12) Uani 1 1 d . . . . .
C01D C 0.8169(4) 0.4876(4) 0.8567(2) 0.0612(13) Uani 1 1 d . . . . .
C01E C 0.7402(4) 0.4298(4) 0.88848(19) 0.0582(12) Uani 1 1 d . . . . .
C01F C 0.6383(4) 0.5524(4) 0.6173(2) 0.0595(13) Uani 1 1 d . . . . .
C01G C 0.7078(4) 0.7829(4) 0.8455(2) 0.0615(13) Uani 1 1 d . . . . .
C01H C 0.3771(4) 0.2021(4) 0.6463(2) 0.0617(13) Uani 1 1 d . . . . .
N01I N 0.3596(4) 0.3286(4) 0.8099(2) 0.0745(13) Uani 1 1 d . . . . .
C01J C 0.5118(4) 0.4793(4) 0.9157(2) 0.0608(13) Uani 1 1 d . . . . .
C01K C 0.3994(4) 0.3588(4) 0.67959(19) 0.0572(12) Uani 1 1 d . . . . .
C01L C 1.1024(4) 0.5620(5) 0.9627(2) 0.0688(14) Uani 1 1 d . . . . .
C01M C 0.4623(4) 0.4471(4) 0.7131(2) 0.0610(13) Uani 1 1 d . . . . .
C01N C 0.5701(4) 0.7727(4) 0.7535(2) 0.0602(12) Uani 1 1 d . . . . .
H01N H 0.522287 0.768477 0.722064 0.072 Uiso 1 1 calc R . . . .
C01O C 0.4228(4) 0.4513(4) 0.9394(2) 0.0605(12) Uani 1 1 d . . . . .
H01O H 0.404229 0.392285 0.957521 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4715(4) 0.5422(3) 0.7086(2) 0.0574(12) Uani 1 1 d . . . . .
H01P H 0.436004 0.569902 0.681719 0.069 Uiso 1 1 calc R . . . .
C01Q C 0.7621(4) 0.7932(4) 0.6801(2) 0.0650(14) Uani 1 1 d . . . . .
C01R C 0.5813(4) 0.3417(4) 0.9449(2) 0.0592(12) Uani 1 1 d . . . . .
H01R H 0.525523 0.311080 0.963842 0.071 Uiso 1 1 calc R . . . .
C01S C 0.5739(4) 0.3068(4) 0.5593(2) 0.0649(14) Uani 1 1 d . . . . .
C01T C 0.4215(4) 0.1201(4) 0.6435(2) 0.0605(13) Uani 1 1 d . . . . .
C01U C 0.6908(4) 0.8680(4) 0.8275(2) 0.0637(13) Uani 1 1 d . . . . .
H01U H 0.725973 0.928752 0.846426 0.076 Uiso 1 1 calc R . . . .
C01V C 0.3930(4) 0.5972(4) 0.9111(2) 0.0632(13) Uani 1 1 d . . . . .
H01V H 0.353165 0.639752 0.910016 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7227(4) 0.6936(4) 0.6576(2) 0.0614(13) Uani 1 1 d . . . . .
C01X C 0.8039(4) 0.3431(4) 0.7262(2) 0.0616(13) Uani 1 1 d . . . . .
C01Y C 0.7698(4) 0.7727(4) 0.8955(2) 0.0601(12) Uani 1 1 d . . . . .
C01Z C 0.7413(4) 0.3475(4) 0.9155(2) 0.0603(12) Uani 1 1 d . . . . .
H01Z H 0.795894 0.321927 0.914653 0.072 Uiso 1 1 calc R . . . .
C020 C 0.3735(4) 0.0362(4) 0.6089(2) 0.0653(14) Uani 1 1 d . . . . .
H020 H 0.312208 0.029895 0.586213 0.078 Uiso 1 1 calc R . . . .
C021 C 0.8978(4) 0.3883(4) 0.7052(2) 0.0635(13) Uani 1 1 d . . . . .
C022 C 0.6603(4) 0.3029(4) 0.94410(19) 0.0611(13) Uani 1 1 d . . . . .
H022 H 0.659152 0.246109 0.963014 0.073 Uiso 1 1 calc R . . . .
C023 C 1.1142(4) 0.6913(4) 0.7212(2) 0.0612(13) Uani 1 1 d . . . . .
C024 C 0.6363(4) 0.6458(4) 0.6229(2) 0.0614(13) Uani 1 1 d . . . . .
H024 H 0.586544 0.672118 0.606541 0.074 Uiso 1 1 calc R . . . .
C025 C 0.2819(4) 0.1935(4) 0.6213(2) 0.0634(13) Uani 1 1 d . . . . .
H025 H 0.241828 0.134615 0.602002 0.076 Uiso 1 1 calc R . . . .
C026 C 0.4382(4) 0.2061(4) 0.8319(2) 0.0625(13) Uani 1 1 d . . . . .
C027 C 0.4183(4) -0.0373(4) 0.6089(2) 0.0665(14) Uani 1 1 d . . . . .
H027 H 0.387824 -0.094536 0.585744 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6684(4) 0.2714(4) 0.7665(2) 0.0605(13) Uani 1 1 d . . . . .
C029 C 0.3510(4) 0.2442(4) 0.8329(2) 0.0661(14) Uani 1 1 d . . . . .
C02A C 0.6218(4) 0.8616(4) 0.7819(2) 0.0619(13) Uani 1 1 d . . . . .
H02A H 0.609098 0.918737 0.769360 0.074 Uiso 1 1 calc R . . . .
C02B C 0.9138(4) 0.4874(4) 0.8498(2) 0.0611(13) Uani 1 1 d . . . . .
H02B H 0.950186 0.447062 0.865611 0.073 Uiso 1 1 calc R . . . .
C02C C 0.4298(5) 0.3555(4) 0.5334(2) 0.0706(15) Uani 1 1 d . . . . .
H02C H 0.362900 0.340896 0.515674 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8738(4) 0.7358(4) 0.9898(2) 0.0667(14) Uani 1 1 d . . . . .
H02D H 0.907458 0.721221 1.022889 0.080 Uiso 1 1 calc R . . . .
C02E C 1.0384(4) 0.5965(4) 0.7905(2) 0.0615(13) Uani 1 1 d . . . . .
C02F C 0.5741(4) 0.4641(4) 0.5870(2) 0.0626(13) Uani 1 1 d . . . . .
C02G C 0.8060(4) 0.6615(4) 0.9553(2) 0.0647(13) Uani 1 1 d . . . . .
H02G H 0.794956 0.596513 0.965288 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4778(4) 0.4476(4) 0.5597(2) 0.0677(14) Uani 1 1 d . . . . .
H02H H 0.445769 0.496608 0.558789 0.081 Uiso 1 1 calc R . . . .
C02I C 0.3041(4) 0.3571(4) 0.6539(2) 0.0647(13) Uani 1 1 d . . . . .
H02I H 0.280853 0.411966 0.656460 0.078 Uiso 1 1 calc R . . . .
C02J C 0.8398(4) 0.8488(4) 0.9290(2) 0.0648(13) Uani 1 1 d . . . . .
H02J H 0.850831 0.913684 0.918876 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6399(4) 0.2452(4) 0.5618(2) 0.0632(13) Uani 1 1 d . . . . .
C02L C 0.9321(4) 0.5215(4) 0.5810(2) 0.0660(14) Uani 1 1 d . . . . .
C02M C 0.9438(4) 0.5606(4) 0.8143(2) 0.0587(12) Uani 1 1 d . . . . .
C02N C 1.1641(4) 0.7832(4) 0.6363(2) 0.0652(14) Uani 1 1 d . . . . .
H02N H 1.228860 0.774874 0.641800 0.078 Uiso 1 1 calc R . . . .
C02O C 0.8919(4) 0.8306(4) 0.9758(2) 0.0688(14) Uani 1 1 d . . . . .
H02O H 0.939505 0.881925 0.998193 0.083 Uiso 1 1 calc R . . . .
C02P C 0.3618(4) 0.5097(4) 0.9364(2) 0.0661(14) Uani 1 1 d . . . . .
H02P H 0.299490 0.490716 0.951373 0.079 Uiso 1 1 calc R . . . .
C02Q C 0.9602(4) 0.9028(4) 0.7929(2) 0.0663(14) Uani 1 1 d . . . . .
C02R C 0.9644(4) 0.4814(4) 0.6313(2) 0.0651(13) Uani 1 1 d . . . . .
C02S C 0.6018(4) 0.1403(4) 0.8278(2) 0.0659(14) Uani 1 1 d . . . . .
H02S H 0.659410 0.119556 0.826009 0.079 Uiso 1 1 calc R . . . .
C02T C 0.4778(4) 0.2866(4) 0.5329(2) 0.0706(15) Uani 1 1 d . . . . .
H02T H 0.444908 0.224984 0.514444 0.085 Uiso 1 1 calc R . . . .
C02U C 0.7326(5) 0.8696(4) 0.6594(2) 0.0683(14) Uani 1 1 d . . . . .
H02U H 0.682215 0.858983 0.628598 0.082 Uiso 1 1 calc R . . . .
C02V C 1.0942(4) 0.7474(4) 0.6737(2) 0.0632(13) Uani 1 1 d . . . . .
C02W C 0.9972(4) 0.9819(4) 0.8322(3) 0.0707(15) Uani 1 1 d . . . . .
H02W H 0.972993 1.036305 0.829347 0.085 Uiso 1 1 calc R . . . .
C02X C 0.7927(5) 0.5236(4) 0.5210(2) 0.0664(14) Uani 1 1 d . . . . .
H02X H 0.721985 0.501828 0.510761 0.080 Uiso 1 1 calc R . . . .
C02Y C 0.6121(5) 0.1519(4) 0.5386(2) 0.0736(16) Uani 1 1 d . . . . .
H02Y H 0.545815 0.122947 0.520660 0.088 Uiso 1 1 calc R . . . .
C02Z C 1.2075(4) 0.6783(4) 0.7391(2) 0.0691(14) Uani 1 1 d . . . . .
H02Z H 1.264481 0.705586 0.720284 0.083 Uiso 1 1 calc R . . . .
C030 C 1.1308(4) 0.5836(4) 0.8112(2) 0.0674(14) Uani 1 1 d . . . . .
H030 H 1.135787 0.547178 0.842705 0.081 Uiso 1 1 calc R . . . .
C031 C 0.7706(4) 0.2891(4) 0.77115(19) 0.0600(13) Uani 1 1 d . . . . .
H031 H 0.810815 0.268762 0.799323 0.072 Uiso 1 1 calc R . . . .
C032 C 0.8802(4) 0.8985(4) 0.7467(2) 0.0674(14) Uani 1 1 d . . . . .
C033 C 1.2142(4) 0.6254(4) 0.7843(2) 0.0698(14) Uani 1 1 d . . . . .
H033 H 1.277041 0.617126 0.797595 0.084 Uiso 1 1 calc R . . . .
C034 C 0.8009(5) 0.2385(4) 0.5908(2) 0.0694(14) Uani 1 1 d . . . . .
H034 H 0.866769 0.267466 0.609362 0.083 Uiso 1 1 calc R . . . .
C035 C 0.5250(4) 0.0913(4) 0.8581(2) 0.0689(14) Uani 1 1 d . . . . .
H035 H 0.529237 0.036700 0.877824 0.083 Uiso 1 1 calc R . . . .
C036 C 0.8506(5) 0.9771(4) 0.7287(2) 0.0711(15) Uani 1 1 d . . . . .
H036 H 0.879985 1.039594 0.746758 0.085 Uiso 1 1 calc R . . . .
C037 C 0.2452(4) 0.2717(4) 0.6245(2) 0.0722(15) Uani 1 1 d . . . . .
H037 H 0.180181 0.267139 0.606857 0.087 Uiso 1 1 calc R . . . .
N038 N 0.6355(4) 0.7815(4) 1.0036(3) 0.0919(17) Uani 1 1 d . . . . .
C039 C 0.7773(5) 0.9616(4) 0.6840(2) 0.0755(16) Uani 1 1 d . . . . .
H039 H 0.757457 1.014469 0.670073 0.091 Uiso 1 1 calc R . . . .
C03A C 0.7755(5) 0.1453(4) 0.5671(2) 0.0772(17) Uani 1 1 d . . . . .
H03A H 0.824549 0.112167 0.568679 0.093 Uiso 1 1 calc R . . . .
C03B C 0.9929(4) 0.3830(4) 0.7248(2) 0.0701(14) Uani 1 1 d . . . . .
H03B H 1.001517 0.347840 0.756400 0.084 Uiso 1 1 calc R . . . .
C03C C 1.0689(5) 0.9790(4) 0.8746(3) 0.0777(16) Uani 1 1 d . . . . .
H03C H 1.093934 1.031219 0.901844 0.093 Uiso 1 1 calc R . . . .
C03D C 1.1381(4) 0.8306(4) 0.5915(2) 0.0679(14) Uani 1 1 d . . . . .
H03D H 1.185420 0.856943 0.566506 0.081 Uiso 1 1 calc R . . . .
C03E C 1.1045(5) 0.9004(4) 0.8777(3) 0.0762(16) Uani 1 1 d . . . . .
H03E H 1.154724 0.897098 0.906316 0.091 Uiso 1 1 calc R . . . .
C03F C 0.4427(5) 0.1241(4) 0.8585(2) 0.0727(15) Uani 1 1 d . . . . .
H03F H 0.388251 0.089824 0.877459 0.087 Uiso 1 1 calc R . . . .
C03G C 1.0633(5) 0.8255(4) 0.8366(3) 0.0758(16) Uani 1 1 d . . . . .
H03G H 1.087396 0.771055 0.838238 0.091 Uiso 1 1 calc R . . . .
C03H C 1.0842(5) 0.6560(4) 0.9651(3) 0.0798(16) Uani 1 1 d . . . . .
H03H H 1.023158 0.652810 0.940415 0.120 Uiso 1 1 calc GR . . . .
H03N H 1.141563 0.705685 0.953262 0.120 Uiso 1 1 calc GR . . . .
H03V H 1.075542 0.672609 1.003104 0.120 Uiso 1 1 calc GR . . . .
C03I C 0.5053(5) -0.0271(4) 0.6419(2) 0.0769(16) Uani 1 1 d . . . . .
H03I H 0.535976 -0.077143 0.642415 0.092 Uiso 1 1 calc R . . . .
C03J C 0.9953(5) 0.5846(4) 0.5484(3) 0.0800(17) Uani 1 1 d . . . . .
H03J H 1.065967 0.605051 0.558662 0.096 Uiso 1 1 calc R . . . .
C03K C 1.0741(5) 0.4291(4) 0.6980(2) 0.0738(15) Uani 1 1 d . . . . .
H03K H 1.139524 0.427714 0.711710 0.089 Uiso 1 1 calc R . . . .
C03L C 0.6807(5) 0.1004(4) 0.5415(2) 0.0745(16) Uani 1 1 d . . . . .
H03L H 0.662382 0.035822 0.526050 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1973(4) 0.3252(5) 0.8349(2) 0.0758(16) Uani 1 1 d . . . . .
H03M H 0.144763 0.353868 0.834347 0.091 Uiso 1 1 calc R . . . .
C03N C 0.6376(5) 0.8569(5) 0.9915(3) 0.0780(16) Uani 1 1 d . . . . .
C03O C 0.9766(5) 0.8017(4) 0.6222(3) 0.0799(17) Uani 1 1 d . . . . .
H03O H 0.910684 0.807221 0.616519 0.096 Uiso 1 1 calc R . . . .
C03P C 0.9550(5) 0.6172(4) 0.5014(3) 0.0823(18) Uani 1 1 d . . . . .
H03P H 0.997384 0.660929 0.479345 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.2841(5) 0.3673(5) 0.8110(3) 0.0861(18) Uani 1 1 d . . . . .
H03Q H 0.290703 0.427242 0.794454 0.103 Uiso 1 1 calc R . . . .
C03R C 0.8517(5) 0.5851(4) 0.4869(3) 0.0770(16) Uani 1 1 d . . . . .
H03R H 0.822172 0.605037 0.454118 0.092 Uiso 1 1 calc R . . . .
C03S C 0.2668(5) 0.1998(5) 0.8585(3) 0.090(2) Uani 1 1 d . . . . .
H03S H 0.261537 0.140645 0.875625 0.108 Uiso 1 1 calc R . . . .
C03T C 1.0600(5) 0.4778(5) 0.6505(3) 0.0755(16) Uani 1 1 d . . . . .
H03T H 1.115489 0.508401 0.631347 0.091 Uiso 1 1 calc R . . . .
C03U C 0.5499(5) 0.0592(4) 0.6755(3) 0.0795(17) Uani 1 1 d . . . . .
H03U H 0.611690 0.067253 0.698023 0.095 Uiso 1 1 calc R . . . .
B03V B 0.3402(5) 0.6661(5) 0.5945(3) 0.0652(16) Uani 1 1 d . . . . .
C03W C 1.0425(5) 0.8395(4) 0.5833(3) 0.0743(16) Uani 1 1 d . . . . .
H03W H 1.022194 0.870458 0.552221 0.089 Uiso 1 1 calc R . . . .
C03X C 0.1913(6) 0.2409(5) 0.8592(3) 0.097(2) Uani 1 1 d . . . . .
H03X H 0.133870 0.209955 0.876881 0.117 Uiso 1 1 calc R . . . .
B03Y B 0.8095(5) 0.9081(5) 0.5174(3) 0.0682(16) Uani 1 1 d . . . . .
B03Z B 0.8794(7) 0.1538(5) 0.8968(3) 0.082(2) Uani 1 1 d . . . . .
C040 C 0.6395(6) 0.9535(5) 0.9752(3) 0.095(2) Uani 1 1 d . . . . .
H04A H 0.588384 0.948073 0.943492 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.706036 0.987832 0.964799 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.625449 0.989569 1.006234 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3626(6) 0.8394(5) 0.9060(3) 0.081(2) Uani 1 1 d . . . . .
N042 N 1.2022(8) 1.0025(12) 0.7495(5) 0.221(7) Uani 1 1 d . . . . .
C043 C 1.2663(10) 0.9705(9) 0.7528(4) 0.133(4) Uani 1 1 d . . . . .
C044 C 1.3546(9) 0.9298(8) 0.7561(4) 0.142(4) Uani 1 1 d . . . . .
H04D H 1.354143 0.896114 0.720667 0.213 Uiso 1 1 calc GR . . . .
H04E H 1.348897 0.884306 0.785613 0.213 Uiso 1 1 calc GR . . . .
H04F H 1.417669 0.982921 0.764188 0.213 Uiso 1 1 calc GR . . . .
N045 N 0.9954(7) 1.1951(8) 0.6538(6) 0.227(6) Uani 1 1 d . . . . .
C046 C 1.0561(7) 1.0510(7) 0.6494(4) 0.135(3) Uani 1 1 d . . . . .
H04G H 1.092134 1.054040 0.616854 0.203 Uiso 1 1 calc GR . . . .
H04H H 0.997418 0.992813 0.645518 0.203 Uiso 1 1 calc GR . . . .
H04I H 1.100893 1.048484 0.682749 0.203 Uiso 1 1 calc GR . . . .
C047 C 1.0247(8) 1.1325(8) 0.6539(10) 0.260(11) 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 80.14(17) . . ?
N00C Fe01 N00N 174.04(18) . . ?
N00C Fe01 N00P 100.84(17) . . ?
N00C Fe01 N00S 80.02(17) . . ?
N00C Fe01 N00X 98.67(18) . . ?
N00K Fe01 N00S 160.15(16) . . ?
N00N Fe01 N00K 94.00(17) . . ?
N00N Fe01 N00P 79.92(17) . . ?
N00N Fe01 N00S 105.82(18) . . ?
N00N Fe01 N00X 80.59(17) . . ?
N00P Fe01 N00K 87.72(17) . . ?
N00P Fe01 N00S 96.59(17) . . ?
N00P Fe01 N00X 160.48(17) . . ?
N00X Fe01 N00K 94.77(17) . . ?
N00X Fe01 N00S 87.62(17) . . ?
N00L Fe02 N00Y 160.29(19) . . ?
N00M Fe02 N00L 87.57(18) . . ?
N00M Fe02 N00Y 94.87(18) . . ?
N00M Fe02 N00Z 160.17(19) . . ?
N00U Fe02 N00L 104.92(19) . . ?
N00U Fe02 N00M 80.39(19) . . ?
N00U Fe02 N00Y 94.76(19) . . ?
N00U Fe02 N00Z 79.88(18) . . ?
N00U Fe02 N012 174.66(19) . . ?
N00Z Fe02 N00L 95.64(16) . . ?
N00Z Fe02 N00Y 88.68(17) . . ?
N012 Fe02 N00L 80.34(18) . . ?
N012 Fe02 N00M 99.12(19) . . ?
N012 Fe02 N00Y 80.0(2) . . ?
N012 Fe02 N00Z 100.70(18) . . ?
N00O Fe03 N00W 123.48(17) . . ?
N00O Fe03 N011 77.93(16) . . ?
N00O Fe03 N013 72.43(16) . . ?
N00O Fe03 N014 85.36(16) . . ?
N00Q Fe03 N00O 150.92(17) . . ?
N00Q Fe03 N00W 77.18(17) . . ?
N00Q Fe03 N011 120.58(16) . . ?
N00Q Fe03 N013 88.39(17) . . ?
N00Q Fe03 N014 73.09(17) . . ?
N00W Fe03 N011 102.21(16) . . ?
N00W Fe03 N013 90.83(16) . . ?
N00W Fe03 N014 150.13(17) . . ?
N011 Fe03 N013 150.06(17) . . ?
N011 Fe03 N014 90.57(16) . . ?
N013 Fe03 N014 91.14(17) . . ?
C01C N00C Fe01 120.0(3) . . ?
C01E N00C Fe01 120.5(3) . . ?
C01E N00C C01C 119.4(4) . . ?
C019 N00K Fe01 128.5(3) . . ?
C019 N00K C01J 116.4(4) . . ?
C01J N00K Fe01 114.8(3) . . ?
N00W N00L Fe02 137.5(4) . . ?
N00W N00L C01F 107.3(4) . . ?
C01F N00L Fe02 112.7(3) . . ?
C02L N00M Fe02 114.9(4) . . ?
C02X N00M Fe02 127.2(4) . . ?
C02X N00M C02L 117.6(5) . . ?
C01B N00N Fe01 118.8(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 121.2(4) . . ?
C023 N00O Fe03 121.1(3) . . ?
C023 N00O C02E 120.0(5) . . ?
C02E N00O Fe03 116.3(4) . . ?
N00V N00P Fe01 139.0(3) . . ?
N00V N00P C01A 105.6(4) . . ?
C01A N00P Fe01 115.0(3) . . ?
C01Q N00Q Fe03 117.3(4) . . ?
C01Q N00Q C032 119.9(5) . . ?
C032 N00Q Fe03 121.2(4) . . ?
C01K N00R C01H 117.5(5) . . ?
N011 N00S Fe01 139.2(3) . . ?
N011 N00S C01D 106.2(4) . . ?
C01D N00S Fe01 112.7(3) . . ?
N00Z N00T C028 112.2(4) . . ?
C021 N00U Fe02 118.5(4) . . ?
C02R N00U Fe02 119.6(4) . . ?
C02R N00U C021 121.2(5) . . ?
N00P N00V C01M 111.1(4) . . ?
N00L N00W Fe03 140.3(3) . . ?
N00L N00W C01W 106.8(4) . . ?
C01W N00W Fe03 112.2(3) . . ?
C01Y N00X Fe01 114.0(3) . . ?
C02G N00X Fe01 127.7(4) . . ?
C02G N00X C01Y 118.2(5) . . ?
C02K N00Y Fe02 114.9(4) . . ?
C02K N00Y C034 117.5(5) . . ?
C034 N00Y Fe02 127.4(4) . . ?
N00T N00Z Fe02 138.5(3) . . ?
N00T N00Z C01X 105.5(4) . . ?
C01X N00Z Fe02 115.7(3) . . ?
C026 N010 C018 118.4(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.7(4) . . ?
C02M N011 Fe03 111.7(3) . . ?
C01S N012 Fe02 119.4(4) . . ?
C02F N012 Fe02 119.8(4) . . ?
C02F N012 C01S 120.8(5) . . ?
C02V N013 Fe03 115.3(3) . . ?
C03O N013 Fe03 126.8(4) . . ?
C03O N013 C02V 117.9(5) . . ?
C02Q N014 Fe03 114.1(4) . . ?
C03G N014 Fe03 127.5(4) . . ?
C03G N014 C02Q 117.8(5) . . ?
C01T N016 C03U 118.7(5) . . ?
N010 C018 C028 117.1(4) . . ?
N010 C018 C02S 123.0(5) . . ?
C02S C018 C028 120.0(5) . . ?
C01V C019 N00K 122.9(5) . . ?
N00P C01A C01B 113.7(5) . . ?
N00P C01A C01P 109.8(4) . . ?
C01P C01A C01B 136.5(5) . . ?
N00N C01B C01A 111.6(4) . . ?
N00N C01B C01N 120.4(5) . . ?
C01N C01B C01A 127.8(5) . . ?
N00C C01C C01J 111.4(4) . . ?
N00C C01C C01R 120.6(5) . . ?
C01R C01C C01J 128.0(5) . . ?
N00S C01D C01E 114.7(5) . . ?
N00S C01D C02B 112.1(4) . . ?
C02B C01D C01E 133.1(5) . . ?
N00C C01E C01D 110.7(4) . . ?
N00C C01E C01Z 122.1(5) . . ?
C01Z C01E C01D 127.2(5) . . ?
N00L C01F C02F 114.2(5) . . ?
C024 C01F N00L 110.3(5) . . ?
C024 C01F C02F 135.4(5) . . ?
N00N C01G C01U 120.9(5) . . ?
N00N C01G C01Y 111.9(4) . . ?
C01U C01G C01Y 127.0(5) . . ?
N00R C01H C01T 115.7(5) . . ?
N00R C01H C025 122.5(5) . . ?
C025 C01H C01T 121.7(5) . . ?
C029 N01I C03Q 118.6(5) . . ?
N00K C01J C01C 113.1(5) . . ?
N00K C01J C01O 122.6(5) . . ?
C01O C01J C01C 124.3(5) . . ?
N00R C01K C01M 117.7(5) . . ?
N00R C01K C02I 123.7(5) . . ?
C02I C01K C01M 118.7(5) . . ?
N015 C01L C03H 178.9(7) . . ?
N00V C01M C01K 119.8(4) . . ?
C01P C01M N00V 107.9(5) . . ?
C01P C01M C01K 132.3(5) . . ?
C02A C01N C01B 117.8(5) . . ?
C02P C01O C01J 119.3(5) . . ?
C01M C01P C01A 105.6(4) . . ?
N00Q C01Q C01W 113.8(5) . . ?
N00Q C01Q C02U 121.1(5) . . ?
C02U C01Q C01W 124.9(5) . . ?
C01C C01R C022 119.5(5) . . ?
N012 C01S C02K 111.6(5) . . ?
N012 C01S C02T 120.0(6) . . ?
C02T C01S C02K 128.4(5) . . ?
N016 C01T C01H 116.2(5) . . ?
N016 C01T C020 122.6(5) . . ?
C020 C01T C01H 121.2(5) . . ?
C02A C01U C01G 118.4(5) . . ?
C019 C01V C02P 119.9(5) . . ?
N00W C01W C01Q 117.9(5) . . ?
C024 C01W N00W 110.6(5) . . ?
C024 C01W C01Q 131.5(5) . . ?
N00Z C01X C021 112.6(5) . . ?
N00Z C01X C031 109.6(5) . . ?
C031 C01X C021 137.8(5) . . ?
N00X C01Y C01G 113.7(5) . . ?
N00X C01Y C02J 120.3(5) . . ?
C02J C01Y C01G 126.0(5) . . ?
C01E C01Z C022 118.4(5) . . ?
C027 C020 C01T 118.1(5) . . ?
N00U C021 C01X 112.1(5) . . ?
N00U C021 C03B 119.8(5) . . ?
C03B C021 C01X 127.9(5) . . ?
C01R C022 C01Z 119.9(5) . . ?
N00O C023 C02V 113.2(5) . . ?
N00O C023 C02Z 121.5(5) . . ?
C02Z C023 C02V 125.3(5) . . ?
C01F C024 C01W 104.9(5) . . ?
C01H C025 C037 119.3(5) . . ?
N010 C026 C029 116.9(4) . . ?
N010 C026 C03F 121.0(5) . . ?
C03F C026 C029 122.1(5) . . ?
C03I C027 C020 120.0(5) . . ?
N00T C028 C018 120.8(5) . . ?
N00T C028 C031 106.5(5) . . ?
C031 C028 C018 132.7(5) . . ?
N01I C029 C026 116.3(5) . . ?
N01I C029 C03S 120.0(6) . . ?
C03S C029 C026 123.7(5) . . ?
C01U C02A C01N 121.3(5) . . ?
C02M C02B C01D 102.6(4) . . ?
C02T C02C C02H 121.0(6) . . ?
C02O C02D C02G 119.7(5) . . ?
N00O C02E C02M 113.2(5) . . ?
N00O C02E C030 120.8(5) . . ?
C030 C02E C02M 125.9(5) . . ?
N012 C02F C01F 111.4(5) . . ?
N012 C02F C02H 121.0(5) . . ?
C02H C02F C01F 127.6(5) . . ?
N00X C02G C02D 122.4(5) . . ?
C02F C02H C02C 117.4(6) . . ?
C037 C02I C01K 117.2(5) . . ?
C02O C02J C01Y 120.8(5) . . ?
N00Y C02K C01S 113.7(5) . . ?
N00Y C02K C02Y 122.1(6) . . ?
C02Y C02K C01S 124.1(6) . . ?
N00M C02L C02R 113.2(5) . . ?
N00M C02L C03J 121.0(6) . . ?
C03J C02L C02R 125.7(6) . . ?
N011 C02M C02B 111.4(4) . . ?
N011 C02M C02E 118.6(4) . . ?
C02B C02M C02E 130.0(5) . . ?
C03D C02N C02V 119.5(5) . . ?
C02J C02O C02D 118.4(5) . . ?
C01O C02P C01V 118.8(5) . . ?
N014 C02Q C02W 121.8(5) . . ?
N014 C02Q C032 115.9(5) . . ?
C02W C02Q C032 122.3(5) . . ?
N00U C02R C02L 111.3(5) . . ?
N00U C02R C03T 119.8(5) . . ?
C03T C02R C02L 128.7(5) . . ?
C018 C02S C035 118.2(5) . . ?
C02C C02T C01S 119.7(6) . . ?
C039 C02U C01Q 119.3(6) . . ?
N013 C02V C023 115.3(5) . . ?
N013 C02V C02N 121.7(5) . . ?
C02N C02V C023 122.9(5) . . ?
C03C C02W C02Q 118.7(5) . . ?
N00M C02X C03R 123.7(6) . . ?
C02K C02Y C03L 120.0(6) . . ?
C033 C02Z C023 118.3(5) . . ?
C033 C030 C02E 118.3(5) . . ?
C028 C031 C01X 106.3(4) . . ?
N00Q C032 C02Q 113.7(5) . . ?
N00Q C032 C036 121.1(6) . . ?
C036 C032 C02Q 125.2(5) . . ?
C02Z C033 C030 121.1(6) . . ?
N00Y C034 C03A 121.6(6) . . ?
C03F C035 C02S 118.2(5) . . ?
C039 C036 C032 118.1(6) . . ?
C025 C037 C02I 119.8(6) . . ?
C036 C039 C02U 120.3(5) . . ?
C03L C03A C034 120.7(6) . . ?
C03K C03B C021 119.5(5) . . ?
C02W C03C C03E 120.0(6) . . ?
C02N C03D C03W 119.3(5) . . ?
C03C C03E C03G 116.9(6) . . ?
C035 C03F C026 121.1(5) . . ?
N014 C03G C03E 124.7(6) . . ?
C027 C03I C03U 119.0(6) . . ?
C03P C03J C02L 120.0(6) . . ?
C03B C03K C03T 119.7(6) . . ?
C03A C03L C02Y 118.0(6) . . ?
C03X C03M C03Q 116.5(6) . . ?
N038 C03N C040 179.2(8) . . ?
N013 C03O C03W 123.5(6) . . ?
C03J C03P C03R 119.0(6) . . ?
N01I C03Q C03M 123.9(6) . . ?
C02X C03R C03P 118.6(6) . . ?
C03X C03S C029 120.3(6) . . ?
C02R C03T C03K 119.9(6) . . ?
N016 C03U C03I 121.5(6) . . ?
F006 B03V F00I 105.7(5) . . ?
F007 B03V F006 111.8(5) . . ?
F007 B03V F00B 110.4(5) . . ?
F007 B03V F00I 109.3(5) . . ?
F00B B03V F006 112.7(5) . . ?
F00B B03V F00I 106.7(5) . . ?
C03D C03W C03O 118.0(5) . . ?
C03M C03X C03S 120.8(6) . . ?
F005 B03Y F004 108.5(5) . . ?
F005 B03Y F008 107.7(5) . . ?
F008 B03Y F004 107.5(5) . . ?
F00A B03Y F004 110.5(5) . . ?
F00A B03Y F005 112.5(6) . . ?
F00A B03Y F008 109.8(5) . . ?
F009 B03Z F00G 108.1(7) . . ?
F00E B03Z F009 110.8(6) . . ?
F00E B03Z F00G 110.0(6) . . ?
F00E B03Z F00H 109.7(7) . . ?
F00H B03Z F009 112.4(6) . . ?
F00H B03Z F00G 105.6(6) . . ?
F00D B041 F00F 112.1(6) . . ?
F00D B041 F00J 111.9(5) . . ?
F00D B041 F017 109.5(6) . . ?
F00F B041 F017 106.7(5) . . ?
F00J B041 F00F 109.5(6) . . ?
F00J B041 F017 106.9(6) . . ?
N042 C043 C044 178.1(14) . . ?
N045 C047 C046 175(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.895(4) . ?
Fe01 N00K 2.001(4) . ?
Fe01 N00N 1.897(4) . ?
Fe01 N00P 1.966(4) . ?
Fe01 N00S 2.018(4) . ?
Fe01 N00X 1.987(4) . ?
Fe02 N00L 2.004(4) . ?
Fe02 N00M 1.968(5) . ?
Fe02 N00U 1.894(5) . ?
Fe02 N00Y 2.009(5) . ?
Fe02 N00Z 1.972(4) . ?
Fe02 N012 1.913(4) . ?
Fe03 N00O 2.114(5) . ?
Fe03 N00Q 2.111(5) . ?
Fe03 N00W 2.144(4) . ?
Fe03 N011 2.145(4) . ?
Fe03 N013 2.273(4) . ?
Fe03 N014 2.328(5) . ?
F004 B03Y 1.422(7) . ?
F005 B03Y 1.385(7) . ?
F006 B03V 1.385(7) . ?
F007 B03V 1.358(7) . ?
F008 B03Y 1.415(8) . ?
F009 B03Z 1.376(8) . ?
F00A B03Y 1.352(7) . ?
F00B B03V 1.372(7) . ?
N00C C01C 1.371(6) . ?
N00C C01E 1.356(6) . ?
F00D B041 1.361(9) . ?
F00E B03Z 1.366(8) . ?
F00F B041 1.392(9) . ?
F00G B03Z 1.431(9) . ?
F00H B03Z 1.371(8) . ?
F00I B03V 1.400(7) . ?
F00J B041 1.370(8) . ?
N00K C019 1.371(6) . ?
N00K C01J 1.379(6) . ?
N00L N00W 1.365(6) . ?
N00L C01F 1.394(6) . ?
N00M C02L 1.372(7) . ?
N00M C02X 1.344(7) . ?
N00N C01B 1.360(6) . ?
N00N C01G 1.345(7) . ?
N00O C023 1.350(6) . ?
N00O C02E 1.351(6) . ?
N00P N00V 1.345(6) . ?
N00P C01A 1.365(6) . ?
N00Q C01Q 1.331(7) . ?
N00Q C032 1.375(7) . ?
N00R C01H 1.370(7) . ?
N00R C01K 1.337(6) . ?
N00S N011 1.359(6) . ?
N00S C01D 1.372(6) . ?
N00T N00Z 1.337(6) . ?
N00T C028 1.367(6) . ?
N00U C021 1.374(7) . ?
N00U C02R 1.351(7) . ?
N00V C01M 1.370(6) . ?
N00W C01W 1.386(6) . ?
N00X C01Y 1.372(6) . ?
N00X C02G 1.344(6) . ?
N00Y C02K 1.362(7) . ?
N00Y C034 1.362(7) . ?
N00Z C01X 1.370(7) . ?
N010 C018 1.356(6) . ?
N010 C026 1.348(7) . ?
N011 C02M 1.376(6) . ?
N012 C01S 1.368(7) . ?
N012 C02F 1.352(7) . ?
N013 C02V 1.350(7) . ?
N013 C03O 1.340(7) . ?
N014 C02Q 1.345(7) . ?
N014 C03G 1.315(7) . ?
N015 C01L 1.133(7) . ?
N016 C01T 1.326(7) . ?
N016 C03U 1.358(7) . ?
F017 B041 1.393(9) . ?
C018 C028 1.456(7) . ?
C018 C02S 1.390(7) . ?
C019 C01V 1.359(7) . ?
C01A C01B 1.430(7) . ?
C01A C01P 1.413(7) . ?
C01B C01N 1.401(7) . ?
C01C C01J 1.467(7) . ?
C01C C01R 1.380(7) . ?
C01D C01E 1.458(7) . ?
C01D C02B 1.390(7) . ?
C01E C01Z 1.380(7) . ?
C01F C024 1.368(7) . ?
C01F C02F 1.454(7) . ?
C01G C01U 1.397(7) . ?
C01G C01Y 1.455(7) . ?
C01H C01T 1.506(7) . ?
C01H C025 1.377(8) . ?
N01I C029 1.336(7) . ?
N01I C03Q 1.345(8) . ?
C01J C01O 1.385(7) . ?
C01K C01M 1.482(7) . ?
C01K C02I 1.410(7) . ?
C01L C03H 1.464(8) . ?
C01M C01P 1.356(7) . ?
C01N C02A 1.398(7) . ?
C01O C02P 1.374(7) . ?
C01Q C01W 1.453(7) . ?
C01Q C02U 1.384(7) . ?
C01R C022 1.390(7) . ?
C01S C02K 1.469(8) . ?
C01S C02T 1.374(8) . ?
C01T C020 1.408(7) . ?
C01U C02A 1.375(7) . ?
C01V C02P 1.394(7) . ?
C01W C024 1.382(7) . ?
C01X C021 1.438(8) . ?
C01X C031 1.400(7) . ?
C01Y C02J 1.409(7) . ?
C01Z C022 1.394(7) . ?
C020 C027 1.393(7) . ?
C021 C03B 1.395(8) . ?
C023 C02V 1.479(7) . ?
C023 C02Z 1.406(8) . ?
C025 C037 1.385(8) . ?
C026 C029 1.492(8) . ?
C026 C03F 1.383(7) . ?
C027 C03I 1.356(8) . ?
C028 C031 1.372(8) . ?
C029 C03S 1.385(8) . ?
C02B C02M 1.379(7) . ?
C02C C02H 1.405(8) . ?
C02C C02T 1.365(8) . ?
C02D C02G 1.393(8) . ?
C02D C02O 1.380(7) . ?
C02E C02M 1.461(7) . ?
C02E C030 1.410(8) . ?
C02F C02H 1.391(8) . ?
C02I C037 1.394(8) . ?
C02J C02O 1.360(8) . ?
C02K C02Y 1.379(8) . ?
C02L C02R 1.454(8) . ?
C02L C03J 1.396(8) . ?
C02N C02V 1.403(7) . ?
C02N C03D 1.375(7) . ?
C02Q C02W 1.408(8) . ?
C02Q C032 1.489(8) . ?
C02R C03T 1.391(8) . ?
C02S C035 1.395(8) . ?
C02U C039 1.383(8) . ?
C02W C03C 1.374(8) . ?
C02X C03R 1.382(7) . ?
C02Y C03L 1.384(8) . ?
C02Z C033 1.368(7) . ?
C030 C033 1.386(8) . ?
C032 C036 1.392(7) . ?
C034 C03A 1.385(8) . ?
C035 C03F 1.378(8) . ?
C036 C039 1.379(8) . ?
N038 C03N 1.132(7) . ?
C03A C03L 1.367(9) . ?
C03B C03K 1.377(8) . ?
C03C C03E 1.379(8) . ?
C03D C03W 1.382(8) . ?
C03E C03G 1.400(8) . ?
C03I C03U 1.413(8) . ?
C03J C03P 1.378(9) . ?
C03K C03T 1.394(8) . ?
C03M C03Q 1.385(8) . ?
C03M C03X 1.354(8) . ?
C03N C040 1.460(9) . ?
C03O C03W 1.400(8) . ?
C03P C03R 1.387(9) . ?
C03S C03X 1.367(9) . ?
N042 C043 1.127(17) . ?
C043 C044 1.523(16) . ?
N045 C047 1.106(12) . ?
C046 C047 1.387(13) . ?
