#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709895.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_7709895
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 0.904
_diffrn_measured_fraction_theta_max 0.845
_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  0.3558
_diffrn_reflns_av_unetI/netI     0.8561
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            144169
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.842
_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         1.211
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0125(11)
_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   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.3276
_refine_ls_R_factor_gt           0.0938
_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)+(0.1735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7795
_reflns_number_total             17604
_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               7709895
_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 0.66578(7) 0.58181(7) 0.85153(4) 0.0523(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75288(7) 0.42070(7) 0.62469(4) 0.0548(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90274(7) 0.69642(7) 0.73376(4) 0.0489(3) Uani 0.9 1 d . . P . .
F004 F 0.8663(3) 0.9516(3) 0.56818(16) 0.0723(11) Uani 1 1 d . . . . .
F005 F 0.8316(3) 0.9741(3) 0.47743(16) 0.0720(11) Uani 1 1 d . . . . .
F006 F 0.3845(3) 0.7312(3) 0.63910(19) 0.0832(13) Uani 1 1 d . . . . .
F007 F 0.2784(4) 0.6988(4) 0.55785(17) 0.0861(14) Uani 1 1 d . . . . .
F008 F 0.7076(3) 0.8895(3) 0.52416(19) 0.0794(12) Uani 1 1 d . . . . .
F009 F 0.8319(4) 0.1064(4) 0.8476(2) 0.0927(15) Uani 1 1 d . . . . .
F00A F 0.8292(4) 0.8245(3) 0.5041(2) 0.0910(14) Uani 1 1 d . . . . .
F00B F 0.4097(3) 0.6402(4) 0.56734(19) 0.0916(15) Uani 1 1 d . . . . .
N00C N 0.6643(4) 0.4686(4) 0.8884(2) 0.0544(13) Uani 1 1 d . . . . .
F00D F 1.4255(4) 0.8243(4) 0.8708(2) 0.0979(16) Uani 1 1 d . . . . .
F00E F 0.9445(4) 0.1093(4) 0.9204(2) 0.0976(16) Uani 1 1 d . . . . .
F00F F 1.2709(3) 0.7662(3) 0.8999(2) 0.0967(15) Uani 1 1 d . . . . .
F00G F 0.8049(4) 0.1540(4) 0.9325(2) 0.1002(16) Uani 1 1 d . . . . .
F00H F 0.9299(3) 0.2510(4) 0.8905(2) 0.0928(14) Uani 1 1 d . . . . .
F00I F 0.2821(3) 0.5820(4) 0.6170(2) 0.0925(14) Uani 1 1 d . . . . .
F00J F 1.3461(4) 0.9273(3) 0.9004(2) 0.0900(14) Uani 1 1 d . . . . .
N00K N 0.5425(4) 0.5652(4) 0.8894(2) 0.0562(14) Uani 1 1 d . . . . .
N00L N 0.7248(4) 0.5432(4) 0.6460(2) 0.0551(14) Uani 1 1 d . . . . .
N00M N 0.8303(4) 0.4931(4) 0.5680(2) 0.0584(14) Uani 1 1 d . . . . .
N00N N 0.6590(4) 0.6971(4) 0.8187(2) 0.0523(13) Uani 1 1 d . . . . .
N00O N 1.0323(4) 0.6499(4) 0.7467(2) 0.0619(15) Uani 1 1 d . . . . .
N00P N 0.5770(4) 0.5271(4) 0.7833(2) 0.0590(15) Uani 1 1 d . . . . .
N00Q N 0.8353(4) 0.8073(4) 0.7225(3) 0.0623(15) Uani 1 1 d . . . . .
N00R N 0.4365(4) 0.2849(4) 0.6754(2) 0.0533(14) Uani 1 1 d . . . . .
N00S N 0.7894(4) 0.5576(4) 0.8280(2) 0.0555(13) Uani 1 1 d . . . . .
N00T N 0.6430(4) 0.3149(4) 0.7195(2) 0.0548(13) Uani 1 1 d . . . . .
H00T H 0.581318 0.314477 0.707932 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8851(4) 0.4375(4) 0.6576(2) 0.0612(15) Uani 1 1 d . . . . .
N00V N 0.5262(4) 0.4389(4) 0.7580(2) 0.0530(13) Uani 1 1 d . . . . .
H00V H 0.533486 0.383933 0.769239 0.064 Uiso 1 1 calc R . . . .
N00W N 0.7769(4) 0.6312(4) 0.6729(2) 0.0590(15) Uani 1 1 d . . . . .
N00X N 0.7549(4) 0.6786(4) 0.9078(2) 0.0558(14) Uani 1 1 d . . . . .
N00Y N 0.7339(4) 0.2902(4) 0.5890(2) 0.0575(14) Uani 1 1 d . . . . .
N00Z N 0.7245(4) 0.3585(4) 0.6938(2) 0.0565(14) Uani 1 1 d . . . . .
N010 N 0.5132(4) 0.2550(4) 0.8028(2) 0.0560(14) Uani 1 1 d . . . . .
N011 N 0.8706(4) 0.6026(4) 0.8012(2) 0.0549(14) Uani 1 1 d . . . . .
N012 N 0.6205(4) 0.3929(4) 0.5876(2) 0.0517(13) Uani 1 1 d . . . . .
N013 N 1.0019(4) 0.7582(4) 0.6676(2) 0.0612(15) Uani 1 1 d . . . . .
N014 N 0.9934(4) 0.8258(4) 0.7957(3) 0.0628(15) Uani 1 1 d . . . . .
N015 N 1.1155(5) 0.4896(5) 0.9604(3) 0.0722(17) Uani 1 1 d . . . . .
N016 N 0.5078(5) 0.1319(5) 0.6754(3) 0.0702(17) Uani 1 1 d . . . . .
F017 F 1.4067(4) 0.8406(5) 0.9602(2) 0.1056(17) Uani 1 1 d . . . . .
C018 C 0.5922(5) 0.2209(5) 0.8004(2) 0.0490(15) Uani 1 1 d . . . . .
C019 C 0.4832(5) 0.6233(5) 0.8882(3) 0.0571(17) Uani 1 1 d . . . . .
H019 H 0.503458 0.683056 0.870919 0.069 Uiso 1 1 calc R . . . .
C01A C 0.5437(5) 0.5894(5) 0.7524(2) 0.0498(15) Uani 1 1 d . . . . .
C01B C 0.5897(5) 0.6896(5) 0.7726(3) 0.0534(16) Uani 1 1 d . . . . .
C01C C 0.5861(5) 0.4260(5) 0.9182(3) 0.0546(16) Uani 1 1 d . . . . .
C01D C 0.8171(5) 0.4887(5) 0.8564(2) 0.0528(16) Uani 1 1 d . . . . .
C01E C 0.7415(5) 0.4314(5) 0.8876(3) 0.0540(16) Uani 1 1 d . . . . .
C01F C 0.6384(5) 0.5527(5) 0.6163(3) 0.0535(16) Uani 1 1 d . . . . .
C01G C 0.7075(5) 0.7835(5) 0.8455(3) 0.0531(16) Uani 1 1 d . . . . .
C01H C 0.3773(5) 0.2028(5) 0.6462(3) 0.0548(17) Uani 1 1 d . . . . .
N01I N 0.3594(5) 0.3293(5) 0.8094(3) 0.0740(18) Uani 1 1 d . . . . .
C01J C 0.5134(5) 0.4813(5) 0.9153(3) 0.0563(17) Uani 1 1 d . . . . .
C01K C 0.3985(5) 0.3593(5) 0.6794(3) 0.0504(15) Uani 1 1 d . . . . .
C01L C 1.1003(5) 0.5614(6) 0.9634(3) 0.0628(18) Uani 1 1 d . . . . .
C01M C 0.4616(5) 0.4461(5) 0.7122(3) 0.0537(16) Uani 1 1 d . . . . .
C01N C 0.5683(5) 0.7721(5) 0.7537(3) 0.0553(16) Uani 1 1 d . . . . .
H01N H 0.518912 0.767869 0.722990 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4228(5) 0.4513(5) 0.9398(3) 0.0577(17) Uani 1 1 d . . . . .
H01O H 0.404530 0.392148 0.957732 0.069 Uiso 1 1 calc R . . . .
C01P C 0.4707(5) 0.5419(5) 0.7081(3) 0.0501(15) Uani 1 1 d . . . . .
H01P H 0.435678 0.570361 0.681328 0.060 Uiso 1 1 calc R . . . .
C01Q C 0.7621(6) 0.7938(5) 0.6799(3) 0.0601(18) Uani 1 1 d . . . . .
C01R C 0.5813(5) 0.3419(5) 0.9450(2) 0.0521(16) Uani 1 1 d . . . . .
H01R H 0.525060 0.311425 0.963738 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5751(5) 0.3084(5) 0.5598(3) 0.0603(17) Uani 1 1 d . . . . .
C01T C 0.4226(5) 0.1208(5) 0.6433(3) 0.0596(18) Uani 1 1 d . . . . .
C01U C 0.6905(5) 0.8678(5) 0.8278(3) 0.0595(18) Uani 1 1 d . . . . .
H01U H 0.725021 0.928369 0.847086 0.071 Uiso 1 1 calc R . . . .
C01V C 0.3926(5) 0.5978(5) 0.9117(3) 0.0602(18) Uani 1 1 d . . . . .
H01V H 0.352669 0.640306 0.910451 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7235(5) 0.6937(5) 0.6577(3) 0.0573(17) Uani 1 1 d . . . . .
C01X C 0.8020(6) 0.3433(6) 0.7262(3) 0.066(2) Uani 1 1 d . . . . .
C01Y C 0.7690(5) 0.7719(5) 0.8957(3) 0.0526(16) Uani 1 1 d . . . . .
C01Z C 0.7408(5) 0.3474(5) 0.9158(3) 0.0527(16) Uani 1 1 d . . . . .
H01Z H 0.795271 0.321593 0.915484 0.063 Uiso 1 1 calc R . . . .
C020 C 0.3729(6) 0.0360(6) 0.6084(3) 0.068(2) Uani 1 1 d . . . . .
H020 H 0.311496 0.030023 0.585938 0.082 Uiso 1 1 calc R . . . .
C021 C 0.8990(5) 0.3898(6) 0.7059(3) 0.0643(19) Uani 1 1 d . . . . .
C022 C 0.6598(5) 0.3028(5) 0.9441(3) 0.0566(16) Uani 1 1 d . . . . .
H022 H 0.658317 0.245690 0.962829 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1127(5) 0.6902(5) 0.7211(3) 0.0596(18) Uani 1 1 d . . . . .
C024 C 0.6361(5) 0.6458(5) 0.6230(3) 0.0546(16) Uani 1 1 d . . . . .
H024 H 0.585693 0.672025 0.607406 0.066 Uiso 1 1 calc R . . . .
C025 C 0.2820(5) 0.1937(5) 0.6215(3) 0.0623(18) Uani 1 1 d . . . . .
H025 H 0.241496 0.134216 0.602997 0.075 Uiso 1 1 calc R . . . .
C026 C 0.4360(5) 0.2058(5) 0.8315(3) 0.0595(17) Uani 1 1 d . . . . .
C027 C 0.4173(6) -0.0377(5) 0.6082(3) 0.0642(18) Uani 1 1 d . . . . .
H027 H 0.386382 -0.095573 0.585661 0.077 Uiso 1 1 calc R . . . .
C028 C 0.6689(5) 0.2716(5) 0.7658(3) 0.0555(17) Uani 1 1 d . . . . .
C029 C 0.3507(5) 0.2447(6) 0.8330(3) 0.0629(18) Uani 1 1 d . . . . .
C02A C 0.6221(5) 0.8616(5) 0.7815(3) 0.0602(18) Uani 1 1 d . . . . .
H02A H 0.611220 0.919074 0.768221 0.072 Uiso 1 1 calc R . . . .
C02B C 0.9117(5) 0.4862(5) 0.8497(3) 0.0525(15) Uani 1 1 d . . . . .
H02B H 0.946443 0.444423 0.865330 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4285(6) 0.3562(6) 0.5338(3) 0.070(2) Uani 1 1 d . . . . .
H02C H 0.362076 0.343540 0.515655 0.084 Uiso 1 1 calc R . . . .
C02D C 0.8759(5) 0.7367(6) 0.9898(3) 0.0621(18) Uani 1 1 d . . . . .
H02D H 0.911999 0.721942 1.021963 0.075 Uiso 1 1 calc R . . . .
C02E C 1.0384(5) 0.5957(5) 0.7913(3) 0.0540(16) Uani 1 1 d . . . . .
C02F C 0.5757(5) 0.4652(5) 0.5875(3) 0.0560(17) Uani 1 1 d . . . . .
C02G C 0.8056(5) 0.6614(6) 0.9555(3) 0.0639(19) Uani 1 1 d . . . . .
H02G H 0.793240 0.596599 0.965920 0.077 Uiso 1 1 calc R . . . .
C02H C 0.4783(6) 0.4466(6) 0.5600(3) 0.0633(18) Uani 1 1 d . . . . .
H02H H 0.446477 0.495761 0.559313 0.076 Uiso 1 1 calc R . . . .
C02I C 0.3056(5) 0.3564(6) 0.6539(3) 0.0621(18) Uani 1 1 d . . . . .
H02I H 0.282875 0.411496 0.656854 0.075 Uiso 1 1 calc R . . . .
C02J C 0.8389(5) 0.8489(6) 0.9285(3) 0.0582(17) Uani 1 1 d . . . . .
H02J H 0.850470 0.913647 0.917987 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6379(5) 0.2443(5) 0.5616(3) 0.0558(16) Uani 1 1 d . . . . .
C02L C 0.9334(5) 0.5221(5) 0.5811(3) 0.0635(19) Uani 1 1 d . . . . .
C02M C 0.9435(5) 0.5584(5) 0.8151(3) 0.0560(17) Uani 1 1 d . . . . .
C02N C 1.1649(5) 0.7837(5) 0.6371(3) 0.0623(18) Uani 1 1 d . . . . .
H02N H 1.230571 0.777516 0.643497 0.075 Uiso 1 1 calc R . . . .
C02O C 0.8914(5) 0.8295(5) 0.9769(3) 0.0639(19) Uani 1 1 d . . . . .
H02O H 0.937234 0.880813 1.000204 0.077 Uiso 1 1 calc R . . . .
C02P C 0.3610(5) 0.5107(6) 0.9369(3) 0.0616(18) Uani 1 1 d . . . . .
H02P H 0.298680 0.491904 0.951828 0.074 Uiso 1 1 calc R . . . .
C02Q C 0.9597(5) 0.9039(5) 0.7928(3) 0.0626(19) Uani 1 1 d . . . . .
C02R C 0.9642(5) 0.4812(6) 0.6315(3) 0.0649(19) Uani 1 1 d . . . . .
C02S C 0.6033(6) 0.1423(5) 0.8277(3) 0.0625(18) Uani 1 1 d . . . . .
H02S H 0.661503 0.122418 0.826197 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4752(6) 0.2833(6) 0.5337(3) 0.073(2) Uani 1 1 d . . . . .
H02T H 0.441432 0.220381 0.517020 0.088 Uiso 1 1 calc R . . . .
C02U C 0.7325(6) 0.8714(6) 0.6593(3) 0.0654(19) Uani 1 1 d . . . . .
H02U H 0.681745 0.861142 0.628733 0.079 Uiso 1 1 calc R . . . .
C02V C 1.0941(5) 0.7471(5) 0.6733(3) 0.0591(18) Uani 1 1 d . . . . .
C02W C 0.9967(5) 0.9816(6) 0.8320(3) 0.0668(19) Uani 1 1 d . . . . .
H02W H 0.972338 1.035827 0.828933 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7945(6) 0.5247(5) 0.5205(3) 0.0644(19) Uani 1 1 d . . . . .
H02X H 0.723908 0.501986 0.509948 0.077 Uiso 1 1 calc R . . . .
C02Y C 0.6108(6) 0.1518(5) 0.5393(3) 0.0640(19) Uani 1 1 d . . . . .
H02Y H 0.544207 0.121712 0.522097 0.077 Uiso 1 1 calc R . . . .
C02Z C 1.2064(5) 0.6781(6) 0.7388(3) 0.068(2) Uani 1 1 d . . . . .
H02Z H 1.262905 0.705784 0.719702 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1296(5) 0.5824(6) 0.8116(3) 0.0633(19) Uani 1 1 d . . . . .
H030 H 1.134578 0.545566 0.843002 0.076 Uiso 1 1 calc R . . . .
C031 C 0.7712(5) 0.2890(5) 0.7708(3) 0.0568(17) Uani 1 1 d . . . . .
H031 H 0.811826 0.268383 0.798607 0.068 Uiso 1 1 calc R . . . .
C032 C 0.8808(5) 0.8992(6) 0.7470(3) 0.0627(19) Uani 1 1 d . . . . .
C033 C 1.2146(5) 0.6254(6) 0.7842(3) 0.0641(19) Uani 1 1 d . . . . .
H033 H 1.277714 0.617695 0.797283 0.077 Uiso 1 1 calc R . . . .
C034 C 0.8012(6) 0.2392(5) 0.5905(3) 0.0633(18) Uani 1 1 d . . . . .
H034 H 0.867749 0.268996 0.607987 0.076 Uiso 1 1 calc R . . . .
C035 C 0.5258(5) 0.0923(5) 0.8577(3) 0.0636(19) Uani 1 1 d . . . . .
H035 H 0.530026 0.036842 0.876504 0.076 Uiso 1 1 calc R . . . .
C036 C 0.8521(6) 0.9781(5) 0.7291(3) 0.066(2) Uani 1 1 d . . . . .
H036 H 0.882008 1.040668 0.747022 0.079 Uiso 1 1 calc R . . . .
C037 C 0.2450(6) 0.2734(5) 0.6240(3) 0.0644(18) Uani 1 1 d . . . . .
H037 H 0.180713 0.270352 0.605774 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6355(5) 0.7814(5) 1.0037(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7775(6) 0.9622(5) 0.6837(3) 0.0635(19) Uani 1 1 d . . . . .
H039 H 0.757876 1.015198 0.669787 0.076 Uiso 1 1 calc R . . . .
C03A C 0.7757(7) 0.1450(6) 0.5674(3) 0.074(2) Uani 1 1 d . . . . .
H03A H 0.824103 0.111166 0.569558 0.089 Uiso 1 1 calc R . . . .
C03B C 0.9923(6) 0.3842(6) 0.7243(3) 0.073(2) Uani 1 1 d . . . . .
H03B H 1.000521 0.348555 0.755738 0.088 Uiso 1 1 calc R . . . .
C03C C 1.0689(6) 0.9805(6) 0.8755(3) 0.072(2) Uani 1 1 d . . . . .
H03C H 1.093225 1.033032 0.902531 0.087 Uiso 1 1 calc R . . . .
C03D C 1.1368(5) 0.8296(5) 0.5914(3) 0.0610(18) Uani 1 1 d . . . . .
H03D H 1.183269 0.853844 0.565645 0.073 Uiso 1 1 calc R . . . .
C03E C 1.1051(6) 0.9005(6) 0.8787(3) 0.0675(19) Uani 1 1 d . . . . .
H03E H 1.155264 0.897389 0.907476 0.081 Uiso 1 1 calc R . . . .
C03F C 0.4419(6) 0.1252(5) 0.8596(3) 0.0651(19) Uani 1 1 d . . . . .
H03F H 0.389177 0.092290 0.880141 0.078 Uiso 1 1 calc R . . . .
C03G C 1.0644(5) 0.8262(6) 0.8381(3) 0.0654(19) Uani 1 1 d . . . . .
H03G H 1.088155 0.771534 0.840100 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0825(6) 0.6560(6) 0.9647(3) 0.076(2) Uani 1 1 d . . . . .
H03H H 1.028228 0.655499 0.935719 0.115 Uiso 1 1 calc GR . . . .
H03N H 1.144031 0.706541 0.958377 0.115 Uiso 1 1 calc GR . . . .
H03V H 1.063351 0.669092 1.000974 0.115 Uiso 1 1 calc GR . . . .
C03I C 0.5074(6) -0.0251(6) 0.6415(3) 0.074(2) Uani 1 1 d . . . . .
H03I H 0.538850 -0.074576 0.642152 0.089 Uiso 1 1 calc R . . . .
C03J C 0.9972(6) 0.5856(6) 0.5487(3) 0.072(2) Uani 1 1 d . . . . .
H03J H 1.067959 0.606535 0.558773 0.087 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4290(6) 0.6983(3) 0.075(2) Uani 1 1 d . . . . .
H03K H 1.139049 0.426867 0.712325 0.090 Uiso 1 1 calc R . . . .
C03L C 0.6809(7) 0.1014(6) 0.5416(3) 0.074(2) Uani 1 1 d . . . . .
H03L H 0.662974 0.037386 0.525463 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1977(5) 0.3259(6) 0.8356(3) 0.069(2) Uani 1 1 d . . . . .
H03M H 0.146943 0.356589 0.836456 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6372(6) 0.8567(7) 0.9918(3) 0.073(2) Uani 1 1 d . . . . .
C03O C 0.9762(6) 0.8024(6) 0.6216(3) 0.080(2) Uani 1 1 d . . . . .
H03O H 0.910165 0.807477 0.615631 0.096 Uiso 1 1 calc R . . . .
C03P C 0.9553(7) 0.6173(6) 0.5018(3) 0.079(2) Uani 1 1 d . . . . .
H03P H 0.997292 0.660470 0.479285 0.094 Uiso 1 1 calc R . . . .
C03Q C 0.2813(6) 0.3662(7) 0.8110(3) 0.081(2) Uani 1 1 d . . . . .
H03Q H 0.285862 0.424954 0.793420 0.097 Uiso 1 1 calc R . . . .
C03R C 0.8505(6) 0.5858(6) 0.4871(3) 0.075(2) Uani 1 1 d . . . . .
H03R H 0.820422 0.606703 0.454948 0.090 Uiso 1 1 calc R . . . .
C03S C 0.2657(6) 0.1972(7) 0.8576(4) 0.088(3) Uani 1 1 d . . . . .
H03S H 0.260252 0.136542 0.873059 0.106 Uiso 1 1 calc R . . . .
C03T C 1.0602(5) 0.4791(6) 0.6496(3) 0.071(2) Uani 1 1 d . . . . .
H03T H 1.115375 0.510095 0.630243 0.085 Uiso 1 1 calc R . . . .
C03U C 0.5509(6) 0.0599(6) 0.6735(3) 0.077(2) Uani 1 1 d . . . . .
H03U H 0.613617 0.068497 0.695191 0.092 Uiso 1 1 calc R . . . .
B03V B 0.3391(6) 0.6638(7) 0.5940(3) 0.060(2) Uani 1 1 d . . . . .
C03W C 1.0426(6) 0.8401(6) 0.5832(3) 0.074(2) Uani 1 1 d . . . . .
H03W H 1.023214 0.872099 0.552290 0.089 Uiso 1 1 calc R . . . .
C03X C 0.1886(6) 0.2385(7) 0.8595(4) 0.086(3) Uani 1 1 d . . . . .
H03X H 0.130826 0.207347 0.876870 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8085(7) 0.9081(7) 0.5178(3) 0.067(2) Uani 1 1 d . . . . .
B03Z B 0.8764(7) 0.1536(7) 0.8976(4) 0.069(2) Uani 1 1 d . . . . .
C040 C 0.6380(6) 0.9516(6) 0.9753(4) 0.086(3) Uani 1 1 d . . . . .
H04A H 0.594757 0.945622 0.940131 0.129 Uiso 1 1 calc GR . . . .
H04B H 0.706888 0.990027 0.970590 0.129 Uiso 1 1 calc GR . . . .
H04C H 0.613037 0.983805 1.003798 0.129 Uiso 1 1 calc GR . . . .
B041 B 1.3604(7) 0.8404(7) 0.9075(4) 0.067(2) Uani 1 1 d . . . . .
N042 N 1.2034(10) 0.9979(14) 0.7522(6) 0.205(8) Uani 1 1 d . . . . .
C043 C 1.2678(12) 0.9662(11) 0.7542(5) 0.128(5) Uani 1 1 d . . . . .
C044 C 1.3527(11) 0.9256(12) 0.7572(6) 0.165(6) Uani 1 1 d . . . . .
H04D H 1.350148 0.889701 0.722144 0.248 Uiso 1 1 calc GR . . . .
H04E H 1.348004 0.881843 0.787533 0.248 Uiso 1 1 calc GR . . . .
H04F H 1.416301 0.978357 0.763790 0.248 Uiso 1 1 calc GR . . . .
N045 N 0.9916(9) 1.1945(10) 0.6519(9) 0.269(11) Uani 1 1 d . . . . .
C046 C 1.0552(8) 1.0512(8) 0.6505(6) 0.147(5) Uani 1 1 d . . . . .
H04G H 1.080520 1.050100 0.614547 0.221 Uiso 1 1 calc GR . . . .
H04H H 0.999738 0.991796 0.652939 0.221 Uiso 1 1 calc GR . . . .
H04I H 1.109405 1.055430 0.680243 0.221 Uiso 1 1 calc GR . . . .
C047 C 1.0214(10) 1.1299(10) 0.6556(9) 0.184(8) 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 80.8(2) . . ?
N00C Fe01 N00N 174.9(2) . . ?
N00C Fe01 N00P 101.1(2) . . ?
N00C Fe01 N00S 79.2(2) . . ?
N00C Fe01 N00X 98.8(2) . . ?
N00K Fe01 N00S 160.0(2) . . ?
N00N Fe01 N00K 94.3(2) . . ?
N00N Fe01 N00P 79.9(2) . . ?
N00N Fe01 N00S 105.7(2) . . ?
N00N Fe01 N00X 80.1(2) . . ?
N00P Fe01 N00K 87.9(2) . . ?
N00P Fe01 N00S 96.5(2) . . ?
N00P Fe01 N00X 160.0(2) . . ?
N00X Fe01 N00K 94.6(2) . . ?
N00X Fe01 N00S 87.9(2) . . ?
N00M Fe02 N00L 87.2(2) . . ?
N00M Fe02 N00Y 95.1(2) . . ?
N00U Fe02 N00L 104.7(3) . . ?
N00U Fe02 N00M 79.6(3) . . ?
N00U Fe02 N00Y 95.1(2) . . ?
N00U Fe02 N00Z 80.2(2) . . ?
N00U Fe02 N012 174.4(2) . . ?
N00Y Fe02 N00L 160.1(2) . . ?
N00Z Fe02 N00L 96.4(2) . . ?
N00Z Fe02 N00M 159.7(3) . . ?
N00Z Fe02 N00Y 88.2(2) . . ?
N012 Fe02 N00L 80.8(2) . . ?
N012 Fe02 N00M 99.8(2) . . ?
N012 Fe02 N00Y 79.4(2) . . ?
N012 Fe02 N00Z 100.5(2) . . ?
N00O Fe03 N00W 124.2(2) . . ?
N00O Fe03 N011 77.3(2) . . ?
N00O Fe03 N013 72.4(2) . . ?
N00O Fe03 N014 85.1(2) . . ?
N00Q Fe03 N00O 150.8(2) . . ?
N00Q Fe03 N00W 77.3(2) . . ?
N00Q Fe03 N011 120.4(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.6(2) . . ?
N00W Fe03 N011 102.1(2) . . ?
N00W Fe03 N013 91.7(2) . . ?
N00W Fe03 N014 149.8(2) . . ?
N011 Fe03 N013 149.5(2) . . ?
N011 Fe03 N014 90.6(2) . . ?
N013 Fe03 N014 90.8(2) . . ?
C01C N00C Fe01 119.7(4) . . ?
C01E N00C Fe01 120.4(4) . . ?
C01E N00C C01C 119.9(6) . . ?
C019 N00K Fe01 127.6(5) . . ?
C019 N00K C01J 118.2(6) . . ?
C01J N00K Fe01 114.0(4) . . ?
N00W N00L Fe02 137.4(4) . . ?
N00W N00L C01F 107.9(5) . . ?
C01F N00L Fe02 112.9(4) . . ?
C02L N00M Fe02 115.3(5) . . ?
C02X N00M Fe02 127.9(5) . . ?
C02X N00M C02L 116.6(6) . . ?
C01B N00N Fe01 118.3(5) . . ?
C01G N00N Fe01 119.8(5) . . ?
C01G N00N C01B 120.8(6) . . ?
C023 N00O Fe03 120.8(5) . . ?
C023 N00O C02E 121.0(6) . . ?
C02E N00O Fe03 116.4(4) . . ?
N00V N00P Fe01 138.9(4) . . ?
C01A N00P Fe01 116.5(5) . . ?
C01A N00P N00V 104.1(6) . . ?
C01Q N00Q Fe03 117.0(5) . . ?
C01Q N00Q C032 119.3(6) . . ?
C032 N00Q Fe03 121.4(5) . . ?
C01K N00R C01H 117.4(6) . . ?
N011 N00S Fe01 139.6(4) . . ?
C01D N00S Fe01 113.5(4) . . ?
C01D N00S N011 104.7(5) . . ?
N00Z N00T C028 111.4(5) . . ?
C021 N00U Fe02 118.6(5) . . ?
C02R N00U Fe02 121.0(5) . . ?
C02R N00U C021 119.6(6) . . ?
N00P N00V C01M 111.6(6) . . ?
N00L N00W Fe03 140.9(4) . . ?
N00L N00W C01W 106.4(6) . . ?
C01W N00W Fe03 112.4(5) . . ?
C01Y N00X Fe01 115.1(5) . . ?
C01Y N00X C02G 117.6(6) . . ?
C02G N00X Fe01 127.3(5) . . ?
C02K N00Y Fe02 115.2(4) . . ?
C034 N00Y Fe02 127.9(5) . . ?
C034 N00Y C02K 116.8(6) . . ?
N00T N00Z Fe02 138.0(5) . . ?
C01X N00Z Fe02 117.6(5) . . ?
C01X N00Z N00T 104.1(6) . . ?
C018 N010 C026 118.9(6) . . ?
N00S N011 Fe03 137.9(4) . . ?
N00S N011 C02M 107.4(5) . . ?
C02M N011 Fe03 113.1(4) . . ?
C01S N012 Fe02 120.9(5) . . ?
C01S N012 C02F 121.0(6) . . ?
C02F N012 Fe02 117.9(5) . . ?
C02V N013 Fe03 116.3(4) . . ?
C02V N013 C03O 117.0(6) . . ?
C03O N013 Fe03 126.6(4) . . ?
C02Q N014 Fe03 114.3(5) . . ?
C03G N014 Fe03 127.5(5) . . ?
C03G N014 C02Q 117.5(7) . . ?
C01T N016 C03U 118.0(7) . . ?
N010 C018 C028 116.8(5) . . ?
N010 C018 C02S 123.9(6) . . ?
C02S C018 C028 119.3(6) . . ?
N00K C019 C01V 121.8(6) . . ?
N00P C01A C01B 113.1(6) . . ?
N00P C01A C01P 112.4(6) . . ?
C01P C01A C01B 134.5(6) . . ?
N00N C01B C01A 111.0(6) . . ?
N00N C01B C01N 120.1(7) . . ?
C01N C01B C01A 128.8(7) . . ?
N00C C01C C01J 110.4(6) . . ?
N00C C01C C01R 121.5(5) . . ?
C01R C01C C01J 128.1(6) . . ?
N00S C01D C01E 114.1(5) . . ?
N00S C01D C02B 113.9(6) . . ?
C02B C01D C01E 132.0(6) . . ?
N00C C01E C01D 111.2(6) . . ?
N00C C01E C01Z 120.2(6) . . ?
C01Z C01E C01D 128.6(6) . . ?
N00L C01F C02F 113.6(6) . . ?
C024 C01F N00L 109.9(6) . . ?
C024 C01F C02F 136.5(7) . . ?
N00N C01G C01U 121.5(7) . . ?
N00N C01G C01Y 110.8(6) . . ?
C01U C01G C01Y 127.5(7) . . ?
N00R C01H C01T 115.6(6) . . ?
N00R C01H C025 122.6(6) . . ?
C025 C01H C01T 121.8(7) . . ?
C029 N01I C03Q 116.9(7) . . ?
N00K C01J C01C 114.5(6) . . ?
N00K C01J C01O 122.8(6) . . ?
C01O C01J C01C 122.7(6) . . ?
N00R C01K C01M 117.0(6) . . ?
N00R C01K C02I 122.9(7) . . ?
C02I C01K C01M 120.1(6) . . ?
N015 C01L C03H 177.2(8) . . ?
N00V C01M C01K 120.5(6) . . ?
C01P C01M N00V 107.2(6) . . ?
C01P C01M C01K 132.3(7) . . ?
C01B C01N C02A 117.8(7) . . ?
C02P C01O C01J 118.4(7) . . ?
C01M C01P C01A 104.7(6) . . ?
N00Q C01Q C01W 112.8(6) . . ?
N00Q C01Q C02U 121.2(7) . . ?
C02U C01Q C01W 125.9(7) . . ?
C01C C01R C022 119.0(6) . . ?
N012 C01S C02K 112.6(6) . . ?
N012 C01S C02T 122.7(7) . . ?
C02T C01S C02K 124.6(7) . . ?
N016 C01T C01H 116.5(7) . . ?
N016 C01T C020 123.0(7) . . ?
C020 C01T C01H 120.4(7) . . ?
C02A C01U C01G 118.4(7) . . ?
C02P C01V C019 120.2(6) . . ?
N00W C01W C01Q 118.6(7) . . ?
N00W C01W C024 110.7(6) . . ?
C024 C01W C01Q 130.7(6) . . ?
N00Z C01X C021 112.0(7) . . ?
N00Z C01X C031 112.6(6) . . ?
C031 C01X C021 135.4(7) . . ?
N00X C01Y C01G 113.8(6) . . ?
N00X C01Y C02J 121.8(7) . . ?
C02J C01Y C01G 124.4(6) . . ?
C022 C01Z C01E 119.6(6) . . ?
C027 C020 C01T 117.9(7) . . ?
N00U C021 C01X 110.5(6) . . ?
C03B C021 N00U 119.7(7) . . ?
C03B C021 C01X 129.4(8) . . ?
C01R C022 C01Z 119.8(6) . . ?
N00O C023 C02V 114.7(6) . . ?
N00O C023 C02Z 121.4(7) . . ?
C02Z C023 C02V 123.9(6) . . ?
C01F C024 C01W 105.1(6) . . ?
C01H C025 C037 119.3(7) . . ?
N010 C026 C029 117.5(6) . . ?
N010 C026 C03F 120.2(6) . . ?
C03F C026 C029 122.3(6) . . ?
C03I C027 C020 118.9(7) . . ?
N00T C028 C018 120.6(6) . . ?
N00T C028 C031 107.4(5) . . ?
C031 C028 C018 132.0(6) . . ?
N01I C029 C026 116.4(6) . . ?
N01I C029 C03S 121.4(7) . . ?
C03S C029 C026 122.2(7) . . ?
C01U C02A C01N 121.4(7) . . ?
C02M C02B C01D 102.8(6) . . ?
C02H C02C C02T 120.7(8) . . ?
C02O C02D C02G 119.8(7) . . ?
N00O C02E C02M 113.9(6) . . ?
N00O C02E C030 120.6(6) . . ?
C030 C02E C02M 125.5(6) . . ?
N012 C02F C01F 113.1(6) . . ?
N012 C02F C02H 118.9(6) . . ?
C02H C02F C01F 128.1(7) . . ?
N00X C02G C02D 122.3(7) . . ?
C02C C02H C02F 120.0(7) . . ?
C01K C02I C037 120.1(7) . . ?
C02O C02J C01Y 119.5(7) . . ?
N00Y C02K C01S 111.5(6) . . ?
C02Y C02K N00Y 122.1(6) . . ?
C02Y C02K C01S 126.4(7) . . ?
N00M C02L C02R 112.2(6) . . ?
N00M C02L C03J 121.5(7) . . ?
C03J C02L C02R 126.2(7) . . ?
N011 C02M C02E 116.9(6) . . ?
C02B C02M N011 111.2(6) . . ?
C02B C02M C02E 131.9(6) . . ?
C02V C02N C03D 118.0(6) . . ?
C02D C02O C02J 118.9(7) . . ?
C01V C02P C01O 118.5(6) . . ?
N014 C02Q C02W 121.1(7) . . ?
N014 C02Q C032 115.6(7) . . ?
C02W C02Q C032 123.2(7) . . ?
N00U C02R C02L 111.1(6) . . ?
N00U C02R C03T 122.2(7) . . ?
C03T C02R C02L 126.5(6) . . ?
C018 C02S C035 117.7(6) . . ?
C02C C02T C01S 116.4(8) . . ?
C039 C02U C01Q 119.3(7) . . ?
N013 C02V C023 113.8(5) . . ?
N013 C02V C02N 123.2(6) . . ?
C02N C02V C023 123.0(6) . . ?
C03C C02W C02Q 120.6(7) . . ?
C03R C02X N00M 125.5(8) . . ?
C02K C02Y C03L 119.9(7) . . ?
C033 C02Z C023 118.5(7) . . ?
C02E C030 C033 118.0(7) . . ?
C028 C031 C01X 104.6(6) . . ?
N00Q C032 C02Q 113.8(6) . . ?
N00Q C032 C036 121.7(7) . . ?
C036 C032 C02Q 124.5(7) . . ?
C02Z C033 C030 120.5(7) . . ?
N00Y C034 C03A 122.1(7) . . ?
C02S C035 C03F 119.3(6) . . ?
C032 C036 C039 117.7(7) . . ?
C02I C037 C025 117.5(7) . . ?
C02U C039 C036 120.8(7) . . ?
C03L C03A C034 119.8(7) . . ?
C03K C03B C021 121.3(8) . . ?
C02W C03C C03E 118.8(8) . . ?
C03W C03D C02N 120.7(6) . . ?
C03G C03E C03C 116.9(8) . . ?
C026 C03F C035 119.9(7) . . ?
N014 C03G C03E 124.9(7) . . ?
C03U C03I C027 119.4(7) . . ?
C03P C03J C02L 118.7(7) . . ?
C03B C03K C03T 118.9(7) . . ?
C03A C03L C02Y 119.3(8) . . ?
C03Q C03M C03X 117.9(7) . . ?
N038 C03N C040 178.5(11) . . ?
N013 C03O C03W 123.1(7) . . ?
C03J C03P C03R 120.2(7) . . ?
C03M C03Q N01I 125.2(8) . . ?
C02X C03R C03P 117.4(8) . . ?
C029 C03S C03X 119.9(8) . . ?
C02R C03T C03K 118.1(7) . . ?
N016 C03U C03I 122.8(8) . . ?
F007 B03V F006 110.9(6) . . ?
F007 B03V F00I 110.0(7) . . ?
F00B B03V F006 111.1(7) . . ?
F00B B03V F007 110.7(6) . . ?
F00B B03V F00I 108.8(7) . . ?
F00I B03V F006 105.3(6) . . ?
C03D C03W C03O 117.8(7) . . ?
C03M C03X C03S 118.7(8) . . ?
F005 B03Y F004 107.9(7) . . ?
F005 B03Y F008 108.2(6) . . ?
F008 B03Y F004 108.3(6) . . ?
F00A B03Y F004 110.1(6) . . ?
F00A B03Y F005 111.1(7) . . ?
F00A B03Y F008 111.1(8) . . ?
F009 B03Z F00E 108.6(6) . . ?
F009 B03Z F00G 110.8(8) . . ?
F009 B03Z F00H 110.7(7) . . ?
F00E B03Z F00G 111.6(7) . . ?
F00E B03Z F00H 107.8(7) . . ?
F00G B03Z F00H 107.3(6) . . ?
F00F B041 F00D 109.7(7) . . ?
F00J B041 F00D 110.5(6) . . ?
F00J B041 F00F 111.7(7) . . ?
F00J B041 F017 108.7(8) . . ?
F017 B041 F00D 106.9(7) . . ?
F017 B041 F00F 109.3(7) . . ?
N042 C043 C044 179.4(19) . . ?
N045 C047 C046 170(3) . . ?
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 1.886(6) . ?
Fe01 N00K 2.003(5) . ?
Fe01 N00N 1.894(6) . ?
Fe01 N00P 1.960(6) . ?
Fe01 N00S 2.010(5) . ?
Fe01 N00X 1.973(6) . ?
Fe02 N00L 2.002(5) . ?
Fe02 N00M 1.973(5) . ?
Fe02 N00U 1.884(6) . ?
Fe02 N00Y 1.996(6) . ?
Fe02 N00Z 1.948(5) . ?
Fe02 N012 1.899(5) . ?
Fe03 N00O 2.121(5) . ?
Fe03 N00Q 2.109(6) . ?
Fe03 N00W 2.139(6) . ?
Fe03 N011 2.155(6) . ?
Fe03 N013 2.265(5) . ?
Fe03 N014 2.331(6) . ?
F004 B03Y 1.414(10) . ?
F005 B03Y 1.383(9) . ?
F006 B03V 1.411(10) . ?
F007 B03V 1.372(9) . ?
F008 B03Y 1.388(10) . ?
F009 B03Z 1.370(10) . ?
F00A B03Y 1.373(10) . ?
F00B B03V 1.361(8) . ?
N00C C01C 1.378(8) . ?
N00C C01E 1.351(7) . ?
F00D B041 1.408(9) . ?
F00E B03Z 1.383(10) . ?
F00F B041 1.378(10) . ?
F00G B03Z 1.385(10) . ?
F00H B03Z 1.411(10) . ?
F00I B03V 1.386(10) . ?
F00J B041 1.348(10) . ?
N00K C019 1.352(8) . ?
N00K C01J 1.355(9) . ?
N00L N00W 1.375(8) . ?
N00L C01F 1.390(8) . ?
N00M C02L 1.381(9) . ?
N00M C02X 1.354(9) . ?
N00N C01B 1.384(8) . ?
N00N C01G 1.346(9) . ?
N00O C023 1.332(9) . ?
N00O C02E 1.365(9) . ?
N00P N00V 1.358(8) . ?
N00P C01A 1.346(8) . ?
N00Q C01Q 1.347(9) . ?
N00Q C032 1.382(10) . ?
N00R C01H 1.361(9) . ?
N00R C01K 1.347(8) . ?
N00S N011 1.373(7) . ?
N00S C01D 1.355(8) . ?
N00T N00Z 1.355(7) . ?
N00T C028 1.371(8) . ?
N00U C021 1.403(9) . ?
N00U C02R 1.338(9) . ?
N00V C01M 1.387(8) . ?
N00W C01W 1.376(8) . ?
N00X C01Y 1.351(8) . ?
N00X C02G 1.363(9) . ?
N00Y C02K 1.396(8) . ?
N00Y C034 1.364(8) . ?
N00Z C01X 1.351(8) . ?
N010 C018 1.350(8) . ?
N010 C026 1.376(9) . ?
N011 C02M 1.382(8) . ?
N012 C01S 1.329(9) . ?
N012 C02F 1.378(8) . ?
N013 C02V 1.346(8) . ?
N013 C03O 1.371(9) . ?
N014 C02Q 1.355(9) . ?
N014 C03G 1.353(9) . ?
N015 C01L 1.128(9) . ?
N016 C01T 1.320(9) . ?
N016 C03U 1.359(9) . ?
F017 B041 1.374(10) . ?
C018 C028 1.469(9) . ?
C018 C02S 1.374(9) . ?
C019 C01V 1.404(9) . ?
C01A C01B 1.451(10) . ?
C01A C01P 1.411(9) . ?
C01B C01N 1.397(9) . ?
C01C C01J 1.476(9) . ?
C01C C01R 1.384(9) . ?
C01D C01E 1.437(9) . ?
C01D C02B 1.367(9) . ?
C01E C01Z 1.410(9) . ?
C01F C024 1.368(9) . ?
C01F C02F 1.424(10) . ?
C01G C01U 1.384(9) . ?
C01G C01Y 1.462(9) . ?
C01H C01T 1.515(9) . ?
C01H C025 1.374(9) . ?
N01I C029 1.345(9) . ?
N01I C03Q 1.363(9) . ?
C01J C01O 1.416(9) . ?
C01K C01M 1.461(10) . ?
C01K C02I 1.373(9) . ?
C01L C03H 1.469(11) . ?
C01M C01P 1.365(9) . ?
C01N C02A 1.404(10) . ?
C01O C02P 1.394(9) . ?
C01Q C01W 1.457(10) . ?
C01Q C02U 1.398(9) . ?
C01R C022 1.387(8) . ?
C01S C02K 1.462(10) . ?
C01S C02T 1.412(10) . ?
C01T C020 1.424(10) . ?
C01U C02A 1.384(9) . ?
C01V C02P 1.387(10) . ?
C01W C024 1.392(9) . ?
C01X C021 1.470(11) . ?
C01X C031 1.386(10) . ?
C01Y C02J 1.408(10) . ?
C01Z C022 1.390(9) . ?
C020 C027 1.391(10) . ?
C021 C03B 1.366(9) . ?
C023 C02V 1.489(10) . ?
C023 C02Z 1.404(9) . ?
C025 C037 1.407(10) . ?
C026 C029 1.474(9) . ?
C026 C03F 1.388(9) . ?
C027 C03I 1.388(10) . ?
C028 C031 1.375(9) . ?
C029 C03S 1.392(10) . ?
C02B C02M 1.357(9) . ?
C02C C02H 1.390(11) . ?
C02C C02T 1.404(11) . ?
C02D C02G 1.413(10) . ?
C02D C02O 1.348(10) . ?
C02E C02M 1.466(9) . ?
C02E C030 1.394(9) . ?
C02F C02H 1.401(9) . ?
C02I C037 1.383(10) . ?
C02J C02O 1.402(9) . ?
C02K C02Y 1.363(10) . ?
C02L C02R 1.456(10) . ?
C02L C03J 1.401(10) . ?
C02N C02V 1.391(9) . ?
C02N C03D 1.392(9) . ?
C02Q C02W 1.393(10) . ?
C02Q C032 1.470(10) . ?
C02R C03T 1.382(10) . ?
C02S C035 1.400(9) . ?
C02U C039 1.367(10) . ?
C02W C03C 1.388(10) . ?
C02X C03R 1.347(10) . ?
C02Y C03L 1.389(10) . ?
C02Z C033 1.373(10) . ?
C030 C033 1.414(10) . ?
C032 C036 1.388(10) . ?
C034 C03A 1.394(11) . ?
C035 C03F 1.405(9) . ?
C036 C039 1.402(10) . ?
N038 C03N 1.131(10) . ?
C03A C03L 1.364(11) . ?
C03B C03K 1.366(11) . ?
C03C C03E 1.403(10) . ?
C03D C03W 1.372(9) . ?
C03E C03G 1.388(10) . ?
C03I C03U 1.378(11) . ?
C03J C03P 1.380(11) . ?
C03K C03T 1.431(11) . ?
C03M C03Q 1.354(11) . ?
C03M C03X 1.383(11) . ?
C03N C040 1.441(12) . ?
C03O C03W 1.395(10) . ?
C03P C03R 1.406(11) . ?
C03S C03X 1.393(10) . ?
N042 C043 1.130(18) . ?
C043 C044 1.479(19) . ?
N045 C047 1.139(16) . ?
C046 C047 1.371(16) . ?
