#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709893.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_7709893
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 Fe2.9 N28'
_chemical_formula_weight         2177.07
_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 0.901
_diffrn_measured_fraction_theta_max 0.831
_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  0.4044
_diffrn_reflns_av_unetI/netI     1.3590
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            136914
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0063(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   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.4086
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1721P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7220
_reflns_number_total             17516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_-2ns
_cod_original_formula_sum        'C100 H74 B4 F16 Fe2.90 N28'
_cod_database_code               7709893
_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   0.802
_shelx_estimated_absorpt_t_min   0.684
_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(0.9)
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 0.66576(7) 0.58192(7) 0.85156(4) 0.0534(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75280(7) 0.42075(7) 0.62464(4) 0.0567(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90263(8) 0.69626(8) 0.73373(4) 0.0511(3) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9518(3) 0.56815(17) 0.0765(12) Uani 1 1 d . . . . .
F005 F 0.8312(3) 0.9749(3) 0.47780(17) 0.0759(12) Uani 1 1 d . . . . .
F006 F 0.3844(4) 0.7317(3) 0.63941(19) 0.0825(13) Uani 1 1 d . . . . .
F007 F 0.2788(4) 0.6998(4) 0.55788(17) 0.0859(14) Uani 1 1 d . . . . .
F008 F 0.7071(3) 0.8889(3) 0.52409(19) 0.0827(13) Uani 1 1 d . . . . .
F009 F 0.8324(4) 0.1069(4) 0.8473(2) 0.0992(16) Uani 1 1 d . . . . .
F00A F 0.8297(4) 0.8253(4) 0.5042(2) 0.0947(15) Uani 1 1 d . . . . .
F00B F 0.4106(4) 0.6410(5) 0.5672(2) 0.1005(17) Uani 1 1 d . . . . .
N00C N 0.6634(4) 0.4684(4) 0.8887(2) 0.0535(13) Uani 1 1 d . . . . .
F00D F 1.4263(4) 0.8248(4) 0.8707(2) 0.0970(16) Uani 1 1 d . . . . .
F00E F 0.9449(4) 0.1097(4) 0.9205(2) 0.1015(17) Uani 1 1 d . . . . .
F00F F 1.2711(4) 0.7667(4) 0.8995(3) 0.1014(17) Uani 1 1 d . . . . .
F00G F 0.8037(4) 0.1529(4) 0.9319(2) 0.1034(17) Uani 1 1 d . . . . .
F00H F 0.9301(4) 0.2515(4) 0.8904(2) 0.0963(15) Uani 1 1 d . . . . .
F00I F 0.2824(3) 0.5825(4) 0.6175(2) 0.0915(14) Uani 1 1 d . . . . .
F00J F 1.3454(4) 0.9268(4) 0.9009(2) 0.0946(15) Uani 1 1 d . . . . .
N00K N 0.5417(4) 0.5649(4) 0.8893(2) 0.0565(14) Uani 1 1 d . . . . .
N00L N 0.7245(4) 0.5435(4) 0.6458(2) 0.0590(15) Uani 1 1 d . . . . .
N00M N 0.8300(5) 0.4925(4) 0.5679(2) 0.0627(16) Uani 1 1 d . . . . .
N00N N 0.6587(4) 0.6966(4) 0.8193(2) 0.0550(14) Uani 1 1 d . . . . .
N00O N 1.0326(4) 0.6512(5) 0.7459(2) 0.0641(16) Uani 1 1 d . . . . .
N00P N 0.5773(4) 0.5273(4) 0.7827(2) 0.0597(15) Uani 1 1 d . . . . .
N00Q N 0.8358(5) 0.8074(5) 0.7230(3) 0.0650(16) Uani 1 1 d . . . . .
N00R N 0.4359(4) 0.2836(4) 0.6759(2) 0.0558(14) Uani 1 1 d . . . . .
N00S N 0.7908(4) 0.5576(4) 0.8281(2) 0.0589(15) Uani 1 1 d . . . . .
N00T N 0.6439(4) 0.3155(4) 0.7194(2) 0.0565(14) Uani 1 1 d . . . . .
H00T H 0.582106 0.314490 0.707623 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8866(4) 0.4390(4) 0.6573(3) 0.0613(15) Uani 1 1 d . . . . .
N00V N 0.5268(4) 0.4399(4) 0.7582(2) 0.0538(14) Uani 1 1 d . . . . .
H00V H 0.534087 0.385194 0.769868 0.065 Uiso 1 1 calc R . . . .
N00W N 0.7757(4) 0.6306(4) 0.6727(2) 0.0589(15) Uani 1 1 d . . . . .
N00X N 0.7544(4) 0.6787(4) 0.9079(2) 0.0553(14) Uani 1 1 d . . . . .
N00Y N 0.7342(4) 0.2904(4) 0.5885(2) 0.0593(15) Uani 1 1 d . . . . .
N00Z N 0.7246(4) 0.3592(4) 0.6935(2) 0.0581(15) Uani 1 1 d . . . . .
N010 N 0.5132(4) 0.2557(4) 0.8029(2) 0.0584(15) Uani 1 1 d . . . . .
N011 N 0.8704(4) 0.6031(4) 0.8003(2) 0.0592(14) Uani 1 1 d . . . . .
N012 N 0.6197(4) 0.3913(4) 0.5877(2) 0.0517(13) Uani 1 1 d . . . . .
N013 N 1.0008(4) 0.7575(5) 0.6674(3) 0.0669(16) Uani 1 1 d . . . . .
N014 N 0.9928(5) 0.8251(5) 0.7954(3) 0.0671(17) Uani 1 1 d . . . . .
N015 N 1.1150(4) 0.4897(5) 0.9608(3) 0.0676(16) Uani 1 1 d . . . . .
N016 N 0.5086(5) 0.1320(5) 0.6754(3) 0.0686(16) Uani 1 1 d . . . . .
F017 F 1.4073(4) 0.8409(5) 0.9602(2) 0.1088(18) Uani 1 1 d . . . . .
C018 C 0.5912(5) 0.2203(5) 0.8006(2) 0.0492(15) Uani 1 1 d . . . . .
C019 C 0.4835(5) 0.6241(5) 0.8881(3) 0.0583(18) Uani 1 1 d . . . . .
H019 H 0.505089 0.684710 0.871795 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5431(5) 0.5894(5) 0.7523(3) 0.0550(17) Uani 1 1 d . . . . .
C01B C 0.5899(5) 0.6906(6) 0.7717(3) 0.0584(18) Uani 1 1 d . . . . .
C01C C 0.5845(5) 0.4244(5) 0.9174(3) 0.0520(16) Uani 1 1 d . . . . .
C01D C 0.8172(5) 0.4885(5) 0.8564(3) 0.0521(16) Uani 1 1 d . . . . .
C01E C 0.7408(5) 0.4291(5) 0.8879(3) 0.0530(16) Uani 1 1 d . . . . .
C01F C 0.6385(5) 0.5530(6) 0.6163(3) 0.0595(18) Uani 1 1 d . . . . .
C01G C 0.7075(5) 0.7831(5) 0.8456(3) 0.0564(17) Uani 1 1 d . . . . .
C01H C 0.3773(5) 0.2032(5) 0.6459(3) 0.0580(17) Uani 1 1 d . . . . .
N01I N 0.3593(5) 0.3293(5) 0.8097(3) 0.0712(18) Uani 1 1 d . . . . .
C01J C 0.5127(5) 0.4795(5) 0.9161(3) 0.0572(17) Uani 1 1 d . . . . .
C01K C 0.3984(5) 0.3598(5) 0.6789(3) 0.0534(16) Uani 1 1 d . . . . .
C01L C 1.1012(6) 0.5633(6) 0.9632(3) 0.067(2) Uani 1 1 d . . . . .
C01M C 0.4613(5) 0.4459(5) 0.7118(3) 0.0549(17) Uani 1 1 d . . . . .
C01N C 0.5681(5) 0.7710(5) 0.7538(3) 0.0585(17) Uani 1 1 d . . . . .
H01N H 0.518035 0.766167 0.723452 0.070 Uiso 1 1 calc R . . . .
C01O C 0.4215(5) 0.4509(6) 0.9391(3) 0.0608(18) Uani 1 1 d . . . . .
H01O H 0.400984 0.390979 0.956184 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4707(5) 0.5419(5) 0.7088(3) 0.0522(16) Uani 1 1 d . . . . .
H01P H 0.435258 0.570546 0.682397 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7621(6) 0.7932(6) 0.6798(3) 0.066(2) Uani 1 1 d . . . . .
C01R C 0.5821(5) 0.3424(5) 0.9447(3) 0.0580(17) Uani 1 1 d . . . . .
H01R H 0.527158 0.312197 0.964344 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5756(5) 0.3090(5) 0.5596(3) 0.0598(18) Uani 1 1 d . . . . .
C01T C 0.4227(6) 0.1200(6) 0.6428(3) 0.0613(19) Uani 1 1 d . . . . .
C01U C 0.6908(5) 0.8673(5) 0.8279(3) 0.0583(18) Uani 1 1 d . . . . .
H01U H 0.726129 0.927831 0.846964 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3926(5) 0.5977(5) 0.9103(3) 0.0611(18) Uani 1 1 d . . . . .
H01V H 0.351244 0.638926 0.907603 0.073 Uiso 1 1 calc R . . . .
C01W C 0.7224(6) 0.6928(5) 0.6573(3) 0.0591(19) Uani 1 1 d . . . . .
C01X C 0.8043(6) 0.3448(6) 0.7263(3) 0.068(2) Uani 1 1 d . . . . .
C01Y C 0.7700(5) 0.7725(5) 0.8956(3) 0.0510(16) Uani 1 1 d . . . . .
C01Z C 0.7411(5) 0.3478(5) 0.9150(3) 0.0560(17) Uani 1 1 d . . . . .
H01Z H 0.795590 0.322073 0.914347 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3743(5) 0.0372(5) 0.6081(3) 0.0610(18) Uani 1 1 d . . . . .
H020 H 0.314059 0.032430 0.584848 0.073 Uiso 1 1 calc R . . . .
C021 C 0.8979(5) 0.3880(6) 0.7054(3) 0.068(2) Uani 1 1 d . . . . .
C022 C 0.6615(5) 0.3038(5) 0.9432(3) 0.0575(17) Uani 1 1 d . . . . .
H022 H 0.660393 0.246760 0.961760 0.069 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6906(6) 0.7212(3) 0.0635(19) Uani 1 1 d . . . . .
C024 C 0.6357(5) 0.6460(5) 0.6236(3) 0.0565(17) Uani 1 1 d . . . . .
H024 H 0.584897 0.672198 0.608582 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2812(5) 0.1922(6) 0.6212(3) 0.0630(18) Uani 1 1 d . . . . .
H025 H 0.240581 0.132667 0.602732 0.076 Uiso 1 1 calc R . . . .
C026 C 0.4366(5) 0.2063(5) 0.8317(3) 0.0575(17) Uani 1 1 d . . . . .
C027 C 0.4163(6) -0.0380(6) 0.6084(3) 0.067(2) Uani 1 1 d . . . . .
H027 H 0.384148 -0.096209 0.586328 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6690(6) 0.2730(5) 0.7656(3) 0.0594(18) Uani 1 1 d . . . . .
C029 C 0.3511(6) 0.2456(6) 0.8329(3) 0.068(2) Uani 1 1 d . . . . .
C02A C 0.6215(6) 0.8620(5) 0.7815(3) 0.0626(19) Uani 1 1 d . . . . .
H02A H 0.610024 0.919383 0.768406 0.075 Uiso 1 1 calc R . . . .
C02B C 0.9118(5) 0.4857(5) 0.8500(3) 0.0555(17) Uani 1 1 d . . . . .
H02B H 0.946748 0.444178 0.865812 0.067 Uiso 1 1 calc R . . . .
C02C C 0.4298(6) 0.3569(6) 0.5332(3) 0.071(2) Uani 1 1 d . . . . .
H02C H 0.364042 0.344879 0.514289 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8749(5) 0.7363(6) 0.9894(3) 0.0629(19) Uani 1 1 d . . . . .
H02D H 0.910940 0.721947 1.021654 0.075 Uiso 1 1 calc R . . . .
C02E C 1.0406(5) 0.5987(6) 0.7905(3) 0.0633(19) Uani 1 1 d . . . . .
C02F C 0.5750(5) 0.4646(5) 0.5870(3) 0.0566(17) Uani 1 1 d . . . . .
C02G C 0.8043(5) 0.6597(5) 0.9552(3) 0.0596(18) Uani 1 1 d . . . . .
H02G H 0.791840 0.594741 0.965559 0.072 Uiso 1 1 calc R . . . .
C02H C 0.4783(6) 0.4465(6) 0.5597(3) 0.067(2) Uani 1 1 d . . . . .
H02H H 0.446064 0.495407 0.559380 0.081 Uiso 1 1 calc R . . . .
C02I C 0.3052(5) 0.3581(5) 0.6540(3) 0.0609(18) Uani 1 1 d . . . . .
H02I H 0.282450 0.413139 0.656930 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8397(6) 0.8479(6) 0.9290(3) 0.0651(19) Uani 1 1 d . . . . .
H02J H 0.851354 0.912767 0.918782 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6387(6) 0.2449(5) 0.5618(3) 0.0612(18) Uani 1 1 d . . . . .
C02L C 0.9333(6) 0.5227(6) 0.5801(3) 0.069(2) Uani 1 1 d . . . . .
C02M C 0.9433(6) 0.5589(6) 0.8147(3) 0.067(2) Uani 1 1 d . . . . .
C02N C 1.1652(5) 0.7847(5) 0.6372(3) 0.0597(18) Uani 1 1 d . . . . .
H02N H 1.230714 0.778352 0.643660 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8912(5) 0.8295(5) 0.9762(3) 0.0632(19) Uani 1 1 d . . . . .
H02O H 0.937456 0.880949 0.999211 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3620(5) 0.5114(6) 0.9363(3) 0.0646(19) Uani 1 1 d . . . . .
H02P H 0.300496 0.493941 0.952124 0.078 Uiso 1 1 calc R . . . .
C02Q C 0.9613(6) 0.9046(5) 0.7925(3) 0.0645(19) Uani 1 1 d . . . . .
C02R C 0.9644(5) 0.4812(5) 0.6310(3) 0.0615(19) Uani 1 1 d . . . . .
C02S C 0.6023(6) 0.1413(5) 0.8283(3) 0.0622(18) Uani 1 1 d . . . . .
H02S H 0.659894 0.120420 0.826844 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4754(6) 0.2833(6) 0.5334(3) 0.073(2) Uani 1 1 d . . . . .
H02T H 0.441269 0.220246 0.517106 0.088 Uiso 1 1 calc R . . . .
C02U C 0.7310(6) 0.8707(5) 0.6595(3) 0.0622(19) Uani 1 1 d . . . . .
H02U H 0.678940 0.859784 0.629481 0.075 Uiso 1 1 calc R . . . .
C02V C 1.0958(5) 0.7489(5) 0.6729(3) 0.0592(18) Uani 1 1 d . . . . .
C02W C 0.9975(6) 0.9815(5) 0.8326(3) 0.065(2) Uani 1 1 d . . . . .
H02W H 0.970624 1.034190 0.830354 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7945(6) 0.5250(5) 0.5209(3) 0.065(2) Uani 1 1 d . . . . .
H02X H 0.723845 0.502751 0.510417 0.078 Uiso 1 1 calc R . . . .
C02Y C 0.6102(7) 0.1520(6) 0.5389(3) 0.077(2) Uani 1 1 d . . . . .
H02Y H 0.543538 0.122706 0.521549 0.092 Uiso 1 1 calc R . . . .
C02Z C 1.2069(5) 0.6785(6) 0.7389(3) 0.066(2) Uani 1 1 d . . . . .
H02Z H 1.263430 0.706257 0.719808 0.079 Uiso 1 1 calc R . . . .
C030 C 1.1319(5) 0.5856(6) 0.8102(3) 0.068(2) Uani 1 1 d . . . . .
H030 H 1.136652 0.548868 0.841635 0.082 Uiso 1 1 calc R . . . .
C031 C 0.7703(6) 0.2879(5) 0.7705(3) 0.0592(18) Uani 1 1 d . . . . .
H031 H 0.809402 0.264884 0.797976 0.071 Uiso 1 1 calc R . . . .
C032 C 0.8818(6) 0.8993(5) 0.7470(3) 0.0631(19) Uani 1 1 d . . . . .
C033 C 1.2154(6) 0.6263(6) 0.7839(3) 0.067(2) Uani 1 1 d . . . . .
H033 H 1.278316 0.617987 0.796949 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8005(6) 0.2393(6) 0.5907(3) 0.065(2) Uani 1 1 d . . . . .
H034 H 0.866308 0.267887 0.609288 0.078 Uiso 1 1 calc R . . . .
C035 C 0.5257(6) 0.0944(5) 0.8582(3) 0.0639(19) Uani 1 1 d . . . . .
H035 H 0.530557 0.040464 0.878450 0.077 Uiso 1 1 calc R . . . .
C036 C 0.8514(6) 0.9768(6) 0.7295(3) 0.073(2) Uani 1 1 d . . . . .
H036 H 0.880218 1.038883 0.748082 0.087 Uiso 1 1 calc R . . . .
C037 C 0.2455(6) 0.2741(6) 0.6246(3) 0.066(2) Uani 1 1 d . . . . .
H037 H 0.180980 0.271006 0.606717 0.079 Uiso 1 1 calc R . . . .
N038 N 0.6353(5) 0.7818(6) 1.0029(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7766(6) 0.9624(6) 0.6833(3) 0.069(2) Uani 1 1 d . . . . .
H039 H 0.758231 1.015731 0.669048 0.083 Uiso 1 1 calc R . . . .
C03A C 0.7749(7) 0.1458(6) 0.5665(3) 0.071(2) Uani 1 1 d . . . . .
H03A H 0.824568 0.113530 0.567515 0.085 Uiso 1 1 calc R . . . .
C03B C 0.9915(6) 0.3832(7) 0.7242(4) 0.082(2) Uani 1 1 d . . . . .
H03B H 1.000145 0.347869 0.755771 0.098 Uiso 1 1 calc R . . . .
C03C C 1.0711(6) 0.9831(6) 0.8754(4) 0.069(2) Uani 1 1 d . . . . .
H03C H 1.096828 1.036657 0.901756 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1377(5) 0.8307(5) 0.5909(3) 0.0631(19) Uani 1 1 d . . . . .
H03D H 1.184204 0.856054 0.565357 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1067(6) 0.9011(6) 0.8784(4) 0.076(2) Uani 1 1 d . . . . .
H03E H 1.156621 0.896910 0.906948 0.092 Uiso 1 1 calc R . . . .
C03F C 0.4411(6) 0.1255(5) 0.8589(3) 0.0629(19) Uani 1 1 d . . . . .
H03F H 0.386897 0.091052 0.878006 0.075 Uiso 1 1 calc R . . . .
C03G C 1.0647(6) 0.8281(6) 0.8375(3) 0.069(2) Uani 1 1 d . . . . .
H03G H 1.089214 0.773827 0.839185 0.083 Uiso 1 1 calc R . . . .
C03H C 1.0842(6) 0.6565(6) 0.9642(3) 0.072(2) Uani 1 1 d . . . . .
H03H H 1.029884 0.655863 0.935171 0.109 Uiso 1 1 calc GR . . . .
H03N H 1.145797 0.706696 0.957668 0.109 Uiso 1 1 calc GR . . . .
H03V H 1.065203 0.670073 1.000403 0.109 Uiso 1 1 calc GR . . . .
C03I C 0.5070(6) -0.0260(6) 0.6417(3) 0.072(2) Uani 1 1 d . . . . .
H03I H 0.537872 -0.075889 0.642806 0.086 Uiso 1 1 calc R . . . .
C03J C 0.9970(6) 0.5856(6) 0.5482(3) 0.075(2) Uani 1 1 d . . . . .
H03J H 1.067681 0.605750 0.558385 0.090 Uiso 1 1 calc R . . . .
C03K C 1.0742(6) 0.4295(7) 0.6975(4) 0.081(2) Uani 1 1 d . . . . .
H03K H 1.139135 0.426912 0.711274 0.097 Uiso 1 1 calc R . . . .
C03L C 0.6812(6) 0.1000(6) 0.5415(3) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.663534 0.035356 0.526229 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1984(6) 0.3265(7) 0.8353(3) 0.074(2) Uani 1 1 d . . . . .
H03M H 0.147766 0.357281 0.836389 0.088 Uiso 1 1 calc R . . . .
C03N C 0.6364(6) 0.8551(8) 0.9913(3) 0.077(2) Uani 1 1 d . . . . .
C03O C 0.9763(6) 0.8007(6) 0.6226(3) 0.078(2) Uani 1 1 d . . . . .
H03O H 0.910342 0.806273 0.616913 0.094 Uiso 1 1 calc R . . . .
C03P C 0.9562(7) 0.6180(6) 0.5019(4) 0.082(2) Uani 1 1 d . . . . .
H03P H 0.998334 0.661329 0.479570 0.098 Uiso 1 1 calc R . . . .
C03Q C 0.2829(6) 0.3675(7) 0.8105(4) 0.085(3) Uani 1 1 d . . . . .
H03Q H 0.288095 0.426104 0.792718 0.102 Uiso 1 1 calc R . . . .
C03R C 0.8505(6) 0.5862(6) 0.4876(3) 0.073(2) Uani 1 1 d . . . . .
H03R H 0.820181 0.607424 0.455572 0.088 Uiso 1 1 calc R . . . .
C03S C 0.2659(7) 0.1990(7) 0.8579(4) 0.097(3) Uani 1 1 d . . . . .
H03S H 0.261044 0.139409 0.874463 0.117 Uiso 1 1 calc R . . . .
C03T C 1.0611(5) 0.4809(6) 0.6493(3) 0.070(2) Uani 1 1 d . . . . .
H03T H 1.116542 0.513646 0.630586 0.083 Uiso 1 1 calc R . . . .
C03U C 0.5512(7) 0.0603(6) 0.6733(3) 0.075(2) Uani 1 1 d . . . . .
H03U H 0.614470 0.069343 0.694537 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3389(7) 0.6638(7) 0.5946(4) 0.064(2) Uani 1 1 d . . . . .
C03W C 1.0422(6) 0.8386(7) 0.5832(3) 0.075(2) Uani 1 1 d . . . . .
H03W H 1.021059 0.868852 0.552058 0.090 Uiso 1 1 calc R . . . .
C03X C 0.1890(7) 0.2389(8) 0.8587(4) 0.096(3) Uani 1 1 d . . . . .
H03X H 0.130408 0.206802 0.875095 0.115 Uiso 1 1 calc R . . . .
B03Y B 0.8084(7) 0.9088(7) 0.5174(4) 0.064(2) Uani 1 1 d . . . . .
B03Z B 0.8786(8) 0.1555(7) 0.8980(4) 0.073(3) Uani 1 1 d . . . . .
C040 C 0.6397(7) 0.9543(6) 0.9754(4) 0.094(3) Uani 1 1 d . . . . .
H04A H 0.593562 0.950039 0.941548 0.141 Uiso 1 1 calc GR . . . .
H04B H 0.708269 0.990331 0.968715 0.141 Uiso 1 1 calc GR . . . .
H04C H 0.619606 0.987803 1.005350 0.141 Uiso 1 1 calc GR . . . .
B041 B 1.3601(7) 0.8398(7) 0.9074(4) 0.071(2) Uani 1 1 d . . . . .
N042 N 1.2020(10) 0.9970(15) 0.7511(7) 0.223(9) Uani 1 1 d . . . . .
C043 C 1.2676(13) 0.9663(12) 0.7533(5) 0.135(5) Uani 1 1 d . . . . .
C044 C 1.3547(11) 0.9274(10) 0.7571(6) 0.151(5) Uani 1 1 d . . . . .
H04D H 1.357459 0.897369 0.721041 0.227 Uiso 1 1 calc GR . . . .
H04E H 1.346760 0.878965 0.785011 0.227 Uiso 1 1 calc GR . . . .
H04F H 1.417008 0.980402 0.767629 0.227 Uiso 1 1 calc GR . . . .
N045 N 0.9893(10) 1.1959(11) 0.6539(11) 0.284(13) Uani 1 1 d . . . . .
C046 C 1.0581(10) 1.0521(9) 0.6514(7) 0.184(8) Uani 1 1 d . . . . .
H04G H 1.093371 1.056454 0.618455 0.276 Uiso 1 1 calc GR . . . .
H04H H 1.002602 0.991405 0.648588 0.276 Uiso 1 1 calc GR . . . .
H04I H 1.105015 1.053805 0.684514 0.276 Uiso 1 1 calc GR . . . .
C047 C 1.0197(9) 1.1309(11) 0.6551(7) 0.152(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 80.4(2) . . ?
N00C Fe01 N00P 101.2(3) . . ?
N00C Fe01 N00S 79.6(2) . . ?
N00C Fe01 N00X 98.9(2) . . ?
N00K Fe01 N00S 160.0(2) . . ?
N00N Fe01 N00C 174.2(2) . . ?
N00N Fe01 N00K 94.0(2) . . ?
N00N Fe01 N00P 79.9(3) . . ?
N00N Fe01 N00S 106.0(2) . . ?
N00N Fe01 N00X 79.9(2) . . ?
N00P Fe01 N00K 88.1(2) . . ?
N00P Fe01 N00S 96.4(2) . . ?
N00P Fe01 N00X 159.8(2) . . ?
N00X Fe01 N00K 94.6(2) . . ?
N00X Fe01 N00S 87.9(2) . . ?
N00M Fe02 N00L 87.4(2) . . ?
N00M Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00L 104.5(3) . . ?
N00U Fe02 N00M 78.9(3) . . ?
N00U Fe02 N00Y 95.3(3) . . ?
N00U Fe02 N00Z 80.8(2) . . ?
N00U Fe02 N012 174.1(2) . . ?
N00Y Fe02 N00L 160.1(3) . . ?
N00Z Fe02 N00L 96.3(2) . . ?
N00Z Fe02 N00M 159.7(3) . . ?
N00Z Fe02 N00Y 88.7(2) . . ?
N012 Fe02 N00L 81.2(2) . . ?
N012 Fe02 N00M 100.3(2) . . ?
N012 Fe02 N00Y 78.9(2) . . ?
N012 Fe02 N00Z 100.0(2) . . ?
N00O Fe03 N00W 124.4(2) . . ?
N00O Fe03 N011 78.2(2) . . ?
N00O Fe03 N013 71.9(2) . . ?
N00O Fe03 N014 85.0(2) . . ?
N00Q Fe03 N00O 150.1(3) . . ?
N00Q Fe03 N00W 77.6(2) . . ?
N00Q Fe03 N011 120.2(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.3(2) . . ?
N00W Fe03 N013 91.5(2) . . ?
N00W Fe03 N014 149.6(2) . . ?
N011 Fe03 N00W 101.8(2) . . ?
N011 Fe03 N013 149.7(2) . . ?
N011 Fe03 N014 90.8(2) . . ?
N013 Fe03 N014 91.0(2) . . ?
C01C N00C Fe01 120.3(4) . . ?
C01C N00C C01E 119.0(6) . . ?
C01E N00C Fe01 120.7(4) . . ?
C019 N00K Fe01 127.0(5) . . ?
C019 N00K C01J 119.0(5) . . ?
C01J N00K Fe01 113.8(4) . . ?
N00W N00L Fe02 137.5(5) . . ?
N00W N00L C01F 107.7(6) . . ?
C01F N00L Fe02 113.1(5) . . ?
C02L N00M Fe02 116.4(5) . . ?
C02X N00M Fe02 127.9(5) . . ?
C02X N00M C02L 115.3(6) . . ?
C01B N00N Fe01 119.1(5) . . ?
C01G N00N Fe01 120.3(5) . . ?
C01G N00N C01B 119.9(6) . . ?
C023 N00O Fe03 122.6(5) . . ?
C023 N00O C02E 118.9(6) . . ?
C02E N00O Fe03 116.3(5) . . ?
N00V N00P Fe01 138.4(5) . . ?
N00V N00P C01A 104.4(6) . . ?
C01A N00P Fe01 116.6(5) . . ?
C01Q N00Q Fe03 116.2(5) . . ?
C01Q N00Q C032 119.6(7) . . ?
C032 N00Q Fe03 121.6(5) . . ?
C01H N00R C01K 117.0(6) . . ?
N011 N00S Fe01 138.5(4) . . ?
C01D N00S Fe01 113.1(4) . . ?
C01D N00S N011 106.6(5) . . ?
N00Z N00T C028 112.2(6) . . ?
C021 N00U Fe02 116.3(5) . . ?
C02R N00U Fe02 121.4(5) . . ?
C02R N00U C021 121.1(6) . . ?
N00P N00V C01M 112.1(5) . . ?
N00L N00W Fe03 140.8(5) . . ?
N00L N00W C01W 106.4(6) . . ?
C01W N00W Fe03 112.6(5) . . ?
C01Y N00X Fe01 115.3(5) . . ?
C01Y N00X C02G 118.4(6) . . ?
C02G N00X Fe01 126.1(5) . . ?
C02K N00Y Fe02 114.9(4) . . ?
C034 N00Y Fe02 128.0(5) . . ?
C034 N00Y C02K 116.9(6) . . ?
N00T N00Z Fe02 138.4(5) . . ?
N00T N00Z C01X 104.3(6) . . ?
C01X N00Z Fe02 117.0(5) . . ?
C018 N010 C026 117.8(6) . . ?
N00S N011 Fe03 139.4(4) . . ?
N00S N011 C02M 105.8(6) . . ?
C02M N011 Fe03 113.4(5) . . ?
C01S N012 Fe02 121.5(5) . . ?
C01S N012 C02F 120.8(6) . . ?
C02F N012 Fe02 117.3(5) . . ?
C02V N013 Fe03 117.2(5) . . ?
C03O N013 Fe03 127.1(5) . . ?
C03O N013 C02V 115.7(6) . . ?
C02Q N014 Fe03 115.3(5) . . ?
C03G N014 Fe03 128.8(5) . . ?
C03G N014 C02Q 115.5(7) . . ?
C01T N016 C03U 117.3(7) . . ?
N010 C018 C028 115.5(6) . . ?
N010 C018 C02S 124.4(6) . . ?
C02S C018 C028 120.1(6) . . ?
N00K C019 C01V 121.1(7) . . ?
N00P C01A C01B 113.6(6) . . ?
N00P C01A C01P 112.1(6) . . ?
C01P C01A C01B 134.4(6) . . ?
N00N C01B C01A 109.7(6) . . ?
C01N C01B N00N 120.5(7) . . ?
C01N C01B C01A 129.3(7) . . ?
N00C C01C C01J 111.0(6) . . ?
C01R C01C N00C 120.9(6) . . ?
C01R C01C C01J 128.0(6) . . ?
N00S C01D C01E 115.4(6) . . ?
N00S C01D C02B 113.7(6) . . ?
C02B C01D C01E 130.9(6) . . ?
N00C C01E C01D 109.7(6) . . ?
C01Z C01E N00C 121.6(6) . . ?
C01Z C01E C01D 128.7(6) . . ?
N00L C01F C02F 113.7(6) . . ?
C024 C01F N00L 109.8(7) . . ?
C024 C01F C02F 136.5(7) . . ?
N00N C01G C01U 121.6(7) . . ?
N00N C01G C01Y 111.0(6) . . ?
C01U C01G C01Y 127.1(7) . . ?
N00R C01H C01T 115.4(7) . . ?
N00R C01H C025 124.0(7) . . ?
C025 C01H C01T 120.5(7) . . ?
C029 N01I C03Q 118.4(7) . . ?
N00K C01J C01C 114.0(6) . . ?
N00K C01J C01O 121.2(6) . . ?
C01O C01J C01C 124.8(7) . . ?
N00R C01K C01M 116.7(6) . . ?
N00R C01K C02I 123.8(7) . . ?
C02I C01K C01M 119.4(6) . . ?
N015 C01L C03H 178.0(9) . . ?
N00V C01M C01K 121.6(6) . . ?
C01P C01M N00V 105.5(6) . . ?
C01P C01M C01K 132.8(7) . . ?
C01B C01N C02A 118.8(7) . . ?
C02P C01O C01J 118.8(7) . . ?
C01M C01P C01A 105.9(6) . . ?
N00Q C01Q C01W 113.7(7) . . ?
N00Q C01Q C02U 121.1(8) . . ?
C02U C01Q C01W 125.2(8) . . ?
C01C C01R C022 119.1(6) . . ?
N012 C01S C02K 112.3(6) . . ?
N012 C01S C02T 123.0(7) . . ?
C02T C01S C02K 124.5(7) . . ?
N016 C01T C01H 115.7(7) . . ?
N016 C01T C020 123.6(7) . . ?
C020 C01T C01H 120.7(7) . . ?
C01G C01U C02A 119.0(7) . . ?
C02P C01V C019 120.2(7) . . ?
N00W C01W C01Q 117.9(7) . . ?
N00W C01W C024 111.2(7) . . ?
C024 C01W C01Q 130.8(7) . . ?
N00Z C01X C021 112.3(7) . . ?
N00Z C01X C031 110.4(7) . . ?
C031 C01X C021 137.3(8) . . ?
N00X C01Y C01G 112.9(6) . . ?
N00X C01Y C02J 121.0(7) . . ?
C02J C01Y C01G 126.1(7) . . ?
C01E C01Z C022 119.1(6) . . ?
C027 C020 C01T 118.6(7) . . ?
N00U C021 C01X 112.2(6) . . ?
C03B C021 N00U 118.6(7) . . ?
C03B C021 C01X 129.2(9) . . ?
C01Z C022 C01R 120.4(6) . . ?
N00O C023 C02V 113.9(6) . . ?
N00O C023 C02Z 122.3(7) . . ?
C02Z C023 C02V 123.7(6) . . ?
C01F C024 C01W 104.7(6) . . ?
C01H C025 C037 117.1(7) . . ?
N010 C026 C029 116.8(6) . . ?
N010 C026 C03F 121.0(6) . . ?
C03F C026 C029 122.2(7) . . ?
C020 C027 C03I 118.5(7) . . ?
N00T C028 C018 121.2(6) . . ?
N00T C028 C031 107.8(6) . . ?
C031 C028 C018 131.0(6) . . ?
N01I C029 C026 116.9(7) . . ?
N01I C029 C03S 120.6(7) . . ?
C03S C029 C026 122.4(8) . . ?
C01U C02A C01N 119.9(7) . . ?
C01D C02B C02M 102.0(6) . . ?
C02H C02C C02T 121.4(8) . . ?
C02O C02D C02G 120.5(7) . . ?
N00O C02E C02M 113.4(6) . . ?
N00O C02E C030 120.9(7) . . ?
C030 C02E C02M 125.7(7) . . ?
N012 C02F C01F 113.0(6) . . ?
N012 C02F C02H 119.1(7) . . ?
C02H C02F C01F 127.9(7) . . ?
N00X C02G C02D 120.5(7) . . ?
C02C C02H C02F 119.4(7) . . ?
C01K C02I C037 118.2(7) . . ?
C02O C02J C01Y 121.0(7) . . ?
N00Y C02K C01S 111.9(6) . . ?
C02Y C02K N00Y 122.7(7) . . ?
C02Y C02K C01S 125.4(7) . . ?
N00M C02L C02R 111.0(6) . . ?
N00M C02L C03J 123.1(8) . . ?
C03J C02L C02R 125.9(7) . . ?
N011 C02M C02E 116.0(7) . . ?
C02B C02M N011 111.9(7) . . ?
C02B C02M C02E 132.1(7) . . ?
C02V C02N C03D 118.7(6) . . ?
C02D C02O C02J 118.5(8) . . ?
C01O C02P C01V 119.6(7) . . ?
N014 C02Q C02W 121.6(8) . . ?
N014 C02Q C032 114.7(7) . . ?
C02W C02Q C032 123.6(7) . . ?
N00U C02R C02L 111.3(6) . . ?
N00U C02R C03T 122.6(7) . . ?
C03T C02R C02L 126.0(6) . . ?
C035 C02S C018 116.7(6) . . ?
C02C C02T C01S 115.7(8) . . ?
C039 C02U C01Q 119.4(8) . . ?
N013 C02V C023 112.3(6) . . ?
C02N C02V N013 124.2(7) . . ?
C02N C02V C023 123.4(6) . . ?
C03C C02W C02Q 122.0(7) . . ?
C03R C02X N00M 125.6(8) . . ?
C02K C02Y C03L 119.3(8) . . ?
C033 C02Z C023 119.0(7) . . ?
C033 C030 C02E 119.6(8) . . ?
C028 C031 C01X 105.2(6) . . ?
N00Q C032 C02Q 113.9(6) . . ?
C036 C032 N00Q 121.2(8) . . ?
C036 C032 C02Q 124.9(8) . . ?
C02Z C033 C030 119.3(7) . . ?
N00Y C034 C03A 121.9(7) . . ?
C02S C035 C03F 120.5(7) . . ?
C032 C036 C039 119.0(8) . . ?
C02I C037 C025 119.7(7) . . ?
C02U C039 C036 119.6(7) . . ?
C03L C03A C034 121.7(7) . . ?
C021 C03B C03K 120.6(9) . . ?
C02W C03C C03E 117.2(8) . . ?
C03W C03D C02N 118.7(6) . . ?
C03G C03E C03C 116.4(8) . . ?
C026 C03F C035 119.5(7) . . ?
N014 C03G C03E 127.3(7) . . ?
C03U C03I C027 118.7(7) . . ?
C03P C03J C02L 118.8(8) . . ?
C03B C03K C03T 119.8(8) . . ?
C03A C03L C02Y 117.5(8) . . ?
C03Q C03M C03X 117.8(7) . . ?
N038 C03N C040 179.0(10) . . ?
N013 C03O C03W 124.0(7) . . ?
C03J C03P C03R 119.4(8) . . ?
N01I C03Q C03M 123.8(8) . . ?
C02X C03R C03P 117.8(8) . . ?
C03X C03S C029 120.4(9) . . ?
C02R C03T C03K 117.3(7) . . ?
N016 C03U C03I 123.2(8) . . ?
F007 B03V F006 110.5(7) . . ?
F00B B03V F006 110.9(7) . . ?
F00B B03V F007 109.4(6) . . ?
F00I B03V F006 105.8(6) . . ?
F00I B03V F007 110.8(7) . . ?
F00I B03V F00B 109.4(7) . . ?
C03D C03W C03O 118.5(7) . . ?
C03S C03X C03M 118.9(9) . . ?
F005 B03Y F004 107.9(7) . . ?
F005 B03Y F008 108.8(7) . . ?
F005 B03Y F00A 111.9(7) . . ?
F008 B03Y F004 108.2(6) . . ?
F00A B03Y F004 109.2(7) . . ?
F00A B03Y F008 110.7(7) . . ?
F009 B03Z F00G 108.1(8) . . ?
F00E B03Z F009 108.0(7) . . ?
F00E B03Z F00G 111.8(8) . . ?
F00E B03Z F00H 109.7(8) . . ?
F00H B03Z F009 110.4(8) . . ?
F00H B03Z F00G 108.8(7) . . ?
F00F B041 F00D 110.2(8) . . ?
F00F B041 F017 110.4(8) . . ?
F00J B041 F00D 110.6(7) . . ?
F00J B041 F00F 111.1(7) . . ?
F00J B041 F017 108.0(8) . . ?
F017 B041 F00D 106.4(7) . . ?
N042 C043 C044 178.9(18) . . ?
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 1.891(5) . ?
Fe01 N00K 2.009(5) . ?
Fe01 N00N 1.882(6) . ?
Fe01 N00P 1.968(6) . ?
Fe01 N00S 2.029(6) . ?
Fe01 N00X 1.972(6) . ?
Fe02 N00L 2.007(6) . ?
Fe02 N00M 1.968(6) . ?
Fe02 N00U 1.899(6) . ?
Fe02 N00Y 1.999(6) . ?
Fe02 N00Z 1.939(6) . ?
Fe02 N012 1.905(5) . ?
Fe03 N00O 2.113(6) . ?
Fe03 N00Q 2.106(6) . ?
Fe03 N00W 2.153(6) . ?
Fe03 N011 2.133(6) . ?
Fe03 N013 2.259(6) . ?
Fe03 N014 2.320(7) . ?
F004 B03Y 1.419(10) . ?
F005 B03Y 1.369(10) . ?
F006 B03V 1.410(10) . ?
F007 B03V 1.381(10) . ?
F008 B03Y 1.393(10) . ?
F009 B03Z 1.396(10) . ?
F00A B03Y 1.373(10) . ?
F00B B03V 1.381(8) . ?
N00C C01C 1.372(8) . ?
N00C C01E 1.374(8) . ?
F00D B041 1.416(10) . ?
F00E B03Z 1.375(10) . ?
F00F B041 1.366(11) . ?
F00G B03Z 1.398(10) . ?
F00H B03Z 1.390(11) . ?
F00I B03V 1.375(10) . ?
F00J B041 1.349(11) . ?
N00K C019 1.353(8) . ?
N00K C01J 1.386(9) . ?
N00L N00W 1.362(8) . ?
N00L C01F 1.383(9) . ?
N00M C02L 1.380(9) . ?
N00M C02X 1.350(9) . ?
N00N C01B 1.410(9) . ?
N00N C01G 1.343(9) . ?
N00O C023 1.326(9) . ?
N00O C02E 1.355(10) . ?
N00P N00V 1.342(8) . ?
N00P C01A 1.344(8) . ?
N00Q C01Q 1.358(9) . ?
N00Q C032 1.379(10) . ?
N00R C01H 1.350(9) . ?
N00R C01K 1.364(9) . ?
N00S N011 1.372(8) . ?
N00S C01D 1.348(8) . ?
N00T N00Z 1.349(7) . ?
N00T C028 1.359(8) . ?
N00U C021 1.421(10) . ?
N00U C02R 1.319(9) . ?
N00V C01M 1.400(8) . ?
N00W C01W 1.370(8) . ?
N00X C01Y 1.357(8) . ?
N00X C02G 1.362(8) . ?
N00Y C02K 1.385(9) . ?
N00Y C034 1.352(8) . ?
N00Z C01X 1.376(9) . ?
N010 C018 1.348(8) . ?
N010 C026 1.372(9) . ?
N011 C02M 1.384(8) . ?
N012 C01S 1.305(9) . ?
N012 C02F 1.389(8) . ?
N013 C02V 1.371(8) . ?
N013 C03O 1.335(9) . ?
N014 C02Q 1.356(9) . ?
N014 C03G 1.349(9) . ?
N015 C01L 1.143(9) . ?
N016 C01T 1.333(9) . ?
N016 C03U 1.351(9) . ?
F017 B041 1.377(11) . ?
C018 C028 1.495(9) . ?
C018 C02S 1.385(9) . ?
C019 C01V 1.391(9) . ?
C01A C01B 1.460(11) . ?
C01A C01P 1.393(9) . ?
C01B C01N 1.362(9) . ?
C01C C01J 1.463(9) . ?
C01C C01R 1.369(9) . ?
C01D C01E 1.460(9) . ?
C01D C02B 1.368(9) . ?
C01E C01Z 1.366(9) . ?
C01F C024 1.370(10) . ?
C01F C02F 1.442(11) . ?
C01G C01U 1.382(9) . ?
C01G C01Y 1.460(10) . ?
C01H C01T 1.529(10) . ?
C01H C025 1.379(10) . ?
N01I C029 1.331(10) . ?
N01I C03Q 1.350(9) . ?
C01J C01O 1.404(10) . ?
C01K C01M 1.455(10) . ?
C01K C02I 1.375(9) . ?
C01L C03H 1.443(11) . ?
C01M C01P 1.364(9) . ?
C01N C02A 1.419(10) . ?
C01O C02P 1.382(9) . ?
C01Q C01W 1.463(11) . ?
C01Q C02U 1.407(10) . ?
C01R C022 1.394(9) . ?
C01S C02K 1.465(10) . ?
C01S C02T 1.416(10) . ?
C01T C020 1.399(10) . ?
C01U C02A 1.394(10) . ?
C01V C02P 1.388(10) . ?
C01W C024 1.371(10) . ?
C01X C021 1.428(11) . ?
C01X C031 1.408(10) . ?
C01Y C02J 1.400(10) . ?
C01Z C022 1.372(9) . ?
C020 C027 1.388(10) . ?
C021 C03B 1.368(10) . ?
C023 C02V 1.507(10) . ?
C023 C02Z 1.398(10) . ?
C025 C037 1.428(10) . ?
C026 C029 1.480(9) . ?
C026 C03F 1.374(9) . ?
C027 C03I 1.397(10) . ?
C028 C031 1.365(10) . ?
C029 C03S 1.395(11) . ?
C02B C02M 1.379(11) . ?
C02C C02H 1.380(11) . ?
C02C C02T 1.402(11) . ?
C02D C02G 1.423(10) . ?
C02D C02O 1.355(10) . ?
C02E C02M 1.503(11) . ?
C02E C030 1.390(10) . ?
C02F C02H 1.393(10) . ?
C02I C037 1.384(10) . ?
C02J C02O 1.365(10) . ?
C02K C02Y 1.371(11) . ?
C02L C02R 1.472(11) . ?
C02L C03J 1.387(11) . ?
C02N C02V 1.367(9) . ?
C02N C03D 1.399(10) . ?
C02Q C02W 1.399(11) . ?
C02Q C032 1.470(11) . ?
C02R C03T 1.386(10) . ?
C02S C035 1.377(10) . ?
C02U C039 1.374(11) . ?
C02W C03C 1.381(10) . ?
C02X C03R 1.346(10) . ?
C02Y C03L 1.419(11) . ?
C02Z C033 1.360(10) . ?
C030 C033 1.378(10) . ?
C032 C036 1.377(10) . ?
C034 C03A 1.392(11) . ?
C035 C03F 1.396(9) . ?
C036 C039 1.419(11) . ?
N038 C03N 1.103(11) . ?
C03A C03L 1.351(11) . ?
C03B C03K 1.390(12) . ?
C03C C03E 1.424(11) . ?
C03D C03W 1.375(9) . ?
C03E C03G 1.382(11) . ?
C03I C03U 1.388(11) . ?
C03J C03P 1.365(11) . ?
C03K C03T 1.430(12) . ?
C03M C03Q 1.369(12) . ?
C03M C03X 1.380(13) . ?
C03N C040 1.488(13) . ?
C03O C03W 1.408(10) . ?
C03P C03R 1.418(11) . ?
C03S C03X 1.373(11) . ?
N042 C043 1.137(19) . ?
C043 C044 1.489(19) . ?
N045 C047 1.148(17) . ?
C046 C047 1.408(17) . ?
