#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709891.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_7709891
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         'C95 H63 Fe3 N21, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C103 H75 B4 F16 Fe2.92 N25'
_chemical_formula_weight         2173.20
_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 0.915
_diffrn_measured_fraction_theta_max 0.865
_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  0.3324
_diffrn_reflns_av_unetI/netI     0.5191
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.865
_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            180319
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         1.879
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.0219(14)
_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   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2751
_refine_ls_R_factor_gt           0.0960
_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)+(0.1613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8925
_reflns_number_total             17965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_off
_cod_database_code               7709891
_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   0.683
_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), C016(H016), C019(H019), C01I(H01I), 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 0.66574(6) 0.58159(5) 0.85158(3) 0.0572(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75303(6) 0.42059(5) 0.62471(3) 0.0599(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90302(6) 0.69643(6) 0.73374(3) 0.0554(3) Uani 0.92 1 d . . P . .
F004 F 0.8660(3) 0.9518(2) 0.56862(13) 0.0767(9) Uani 1 1 d . . . . .
F005 F 0.8317(3) 0.9749(2) 0.47716(13) 0.0754(9) Uani 1 1 d . . . . .
F006 F 0.3849(3) 0.7317(3) 0.63915(15) 0.0880(10) Uani 1 1 d . . . . .
F007 F 0.2787(3) 0.6995(3) 0.55872(14) 0.0924(11) Uani 1 1 d . . . . .
F008 F 0.7072(3) 0.8882(3) 0.52393(15) 0.0869(10) Uani 1 1 d . . . . .
F009 F 0.8319(3) 0.1068(3) 0.84721(17) 0.0992(12) Uani 1 1 d . . . . .
F00A F 0.8293(3) 0.8252(3) 0.50407(15) 0.0975(12) Uani 1 1 d . . . . .
F00B F 0.4098(3) 0.6404(3) 0.56709(16) 0.0999(12) Uani 1 1 d . . . . .
N00C N 0.6628(3) 0.4673(3) 0.88870(17) 0.0559(10) Uani 1 1 d . . . . .
F00D F 1.4258(3) 0.8248(3) 0.87042(17) 0.1056(13) Uani 1 1 d . . . . .
F00E F 0.9445(3) 0.1096(3) 0.92071(16) 0.1051(14) Uani 1 1 d . . . . .
F00F F 1.2717(3) 0.7659(3) 0.9001(2) 0.1026(13) Uani 1 1 d . . . . .
F00G F 0.8037(3) 0.1528(3) 0.93208(18) 0.1060(13) Uani 1 1 d . . . . .
F00H F 0.9292(3) 0.2498(3) 0.89131(18) 0.0989(12) Uani 1 1 d . . . . .
F00I F 0.2836(3) 0.5824(3) 0.61753(17) 0.0997(12) Uani 1 1 d . . . . .
F00J F 1.3451(3) 0.9269(3) 0.90039(18) 0.0938(11) Uani 1 1 d . . . . .
N00K N 0.5422(3) 0.5644(3) 0.88910(17) 0.0589(11) Uani 1 1 d . . . . .
N00L N 0.7245(3) 0.5432(3) 0.64653(16) 0.0583(10) Uani 1 1 d . . . . .
N00M N 0.8302(4) 0.4931(3) 0.56763(18) 0.0640(11) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6969(3) 0.81878(17) 0.0558(10) Uani 1 1 d . . . . .
N00O N 1.0321(4) 0.6500(3) 0.74593(18) 0.0656(12) Uani 1 1 d . . . . .
N00P N 0.5766(3) 0.5265(3) 0.78316(17) 0.0550(10) Uani 1 1 d . . . . .
N00Q N 0.8358(3) 0.8077(3) 0.72202(19) 0.0648(12) Uani 1 1 d . . . . .
N00R N 0.4367(3) 0.2850(3) 0.67543(16) 0.0588(11) Uani 1 1 d . . . . .
N00S N 0.7897(3) 0.5581(3) 0.82805(17) 0.0603(11) Uani 1 1 d . . . . .
N00T N 0.6422(4) 0.3141(3) 0.71988(17) 0.0605(11) Uani 1 1 d . . . . .
H00T H 0.580614 0.313381 0.707992 0.073 Uiso 1 1 calc R . . . .
N00U N 0.8847(3) 0.4354(3) 0.65800(19) 0.0638(11) Uani 1 1 d . . . . .
N00V N 0.5260(3) 0.4378(3) 0.75817(17) 0.0587(11) Uani 1 1 d . . . . .
N00W N 0.7781(4) 0.6314(3) 0.67228(17) 0.0629(11) Uani 1 1 d . . . . .
N00X N 0.7553(3) 0.6778(3) 0.90828(17) 0.0590(11) Uani 1 1 d . . . . .
N00Y N 0.7346(4) 0.2909(3) 0.58856(18) 0.0658(12) Uani 1 1 d . . . . .
N00Z N 0.7239(3) 0.3580(3) 0.69433(17) 0.0588(11) Uani 1 1 d . . . . .
N010 N 0.5125(3) 0.2542(3) 0.80326(17) 0.0593(11) Uani 1 1 d . . . . .
N011 N 0.8699(3) 0.6033(3) 0.80076(17) 0.0591(11) Uani 1 1 d . . . . .
N012 N 0.6199(3) 0.3945(3) 0.58704(17) 0.0628(11) Uani 1 1 d . . . . .
N013 N 1.0022(4) 0.7578(3) 0.6673(2) 0.0698(13) Uani 1 1 d . . . . .
C014 C 0.9930(4) 0.8246(3) 0.7956(2) 0.0505(11) Uani 1 1 d . . . . .
N015 N 1.1144(4) 0.4889(4) 0.9600(2) 0.0772(14) Uani 1 1 d . . . . .
C016 C 0.5062(4) 0.1293(4) 0.6754(2) 0.0545(12) Uani 1 1 d . . . . .
H016 H 0.537476 0.186625 0.698342 0.065 Uiso 1 1 calc R . . . .
F017 F 1.4059(3) 0.8396(3) 0.96008(17) 0.1121(14) Uani 1 1 d . . . . .
C018 C 0.5912(4) 0.2202(4) 0.8007(2) 0.0590(13) Uani 1 1 d . . . . .
C019 C 0.4816(4) 0.6217(4) 0.8880(2) 0.0584(12) Uani 1 1 d . . . . .
H019 H 0.501075 0.681254 0.870482 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5442(4) 0.5910(4) 0.7519(2) 0.0571(12) Uani 1 1 d . . . . .
C01B C 0.5917(4) 0.6908(4) 0.7728(2) 0.0608(13) Uani 1 1 d . . . . .
C01C C 0.5845(4) 0.4245(4) 0.9178(2) 0.0571(12) Uani 1 1 d . . . . .
C01D C 0.8175(4) 0.4872(4) 0.8567(2) 0.0598(13) Uani 1 1 d . . . . .
C01E C 0.7404(4) 0.4298(4) 0.88881(19) 0.0558(12) Uani 1 1 d . . . . .
C01F C 0.6390(4) 0.5526(4) 0.6177(2) 0.0618(13) Uani 1 1 d . . . . .
C01G C 0.7077(4) 0.7828(4) 0.8456(2) 0.0602(13) Uani 1 1 d . . . . .
C01H C 0.3774(4) 0.2023(4) 0.6463(2) 0.0585(13) Uani 1 1 d . . . . .
C01I C 0.3580(4) 0.3281(4) 0.8099(2) 0.0569(12) Uani 1 1 d . . . . .
H01I H 0.416079 0.360024 0.793041 0.068 Uiso 1 1 calc R . . . .
C01J C 0.5123(4) 0.4796(4) 0.9156(2) 0.0598(13) Uani 1 1 d . . . . .
C01K C 0.4000(4) 0.3589(4) 0.6793(2) 0.0597(13) Uani 1 1 d . . . . .
C01L C 1.1023(4) 0.5624(5) 0.9627(2) 0.0658(14) Uani 1 1 d . . . . .
C01M C 0.4626(4) 0.4476(4) 0.7131(2) 0.0606(13) Uani 1 1 d . . . . .
C01N C 0.5695(4) 0.7728(4) 0.7530(2) 0.0615(13) Uani 1 1 d . . . . .
H01N H 0.521346 0.768226 0.721714 0.074 Uiso 1 1 calc R . . . .
C01O C 0.4234(4) 0.4520(4) 0.9391(2) 0.0611(13) Uani 1 1 d . . . . .
H01O H 0.404809 0.393020 0.957260 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4715(4) 0.5433(4) 0.7088(2) 0.0572(12) Uani 1 1 d . . . . .
H01P H 0.435703 0.571225 0.682165 0.069 Uiso 1 1 calc R . . . .
C01Q C 0.7616(4) 0.7930(4) 0.6800(2) 0.0657(14) Uani 1 1 d . . . . .
C01R C 0.5817(4) 0.3418(4) 0.9450(2) 0.0622(13) Uani 1 1 d . . . . .
H01R H 0.526224 0.311433 0.964332 0.075 Uiso 1 1 calc R . . . .
C01S C 0.5742(5) 0.3068(4) 0.5594(2) 0.0665(14) Uani 1 1 d . . . . .
C01T C 0.4215(4) 0.1200(4) 0.6439(2) 0.0646(14) Uani 1 1 d . . . . .
C01U C 0.6909(4) 0.8675(4) 0.8279(2) 0.0644(14) Uani 1 1 d . . . . .
H01U H 0.725997 0.927988 0.847134 0.077 Uiso 1 1 calc R . . . .
C01V C 0.3926(4) 0.5965(4) 0.9115(2) 0.0636(14) Uani 1 1 d . . . . .
H01V H 0.352679 0.639022 0.910621 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7221(4) 0.6930(4) 0.6576(2) 0.0605(13) Uani 1 1 d . . . . .
C01X C 0.8028(4) 0.3430(4) 0.7257(2) 0.0593(13) Uani 1 1 d . . . . .
C01Y C 0.7691(4) 0.7726(4) 0.8955(2) 0.0611(13) Uani 1 1 d . . . . .
C01Z C 0.7411(4) 0.3467(4) 0.9155(2) 0.0605(13) Uani 1 1 d . . . . .
H01Z H 0.795023 0.320257 0.914261 0.073 Uiso 1 1 calc R . . . .
C020 C 0.3742(4) 0.0367(4) 0.6089(2) 0.0654(14) Uani 1 1 d . . . . .
H020 H 0.313593 0.031002 0.585791 0.078 Uiso 1 1 calc R . . . .
C021 C 0.8978(4) 0.3896(4) 0.7054(2) 0.0637(14) Uani 1 1 d . . . . .
C022 C 0.6601(4) 0.3032(4) 0.9440(2) 0.0624(13) Uani 1 1 d . . . . .
H022 H 0.658681 0.246461 0.963061 0.075 Uiso 1 1 calc R . . . .
C023 C 1.1136(4) 0.6915(4) 0.7209(2) 0.0600(13) Uani 1 1 d . . . . .
C024 C 0.6363(4) 0.6458(4) 0.6231(2) 0.0616(13) Uani 1 1 d . . . . .
H024 H 0.586345 0.671927 0.606690 0.074 Uiso 1 1 calc R . . . .
C025 C 0.2829(4) 0.1939(4) 0.6217(2) 0.0631(13) Uani 1 1 d . . . . .
H025 H 0.242773 0.134968 0.602530 0.076 Uiso 1 1 calc R . . . .
C026 C 0.4372(5) 0.2060(4) 0.8318(2) 0.0646(14) Uani 1 1 d . . . . .
C027 C 0.4179(4) -0.0371(4) 0.6089(2) 0.0669(14) Uani 1 1 d . . . . .
H027 H 0.386820 -0.094492 0.585919 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6670(4) 0.2713(4) 0.7661(2) 0.0622(13) Uani 1 1 d . . . . .
C029 C 0.3500(4) 0.2446(4) 0.8326(2) 0.0646(14) Uani 1 1 d . . . . .
C02A C 0.6221(5) 0.8624(4) 0.7817(2) 0.0661(14) Uani 1 1 d . . . . .
H02A H 0.610157 0.919874 0.769244 0.079 Uiso 1 1 calc R . . . .
C02B C 0.9131(4) 0.4878(4) 0.8497(2) 0.0602(13) Uani 1 1 d . . . . .
H02B H 0.949493 0.447465 0.865599 0.072 Uiso 1 1 calc R . . . .
C02C C 0.4297(5) 0.3561(5) 0.5334(2) 0.0714(16) Uani 1 1 d . . . . .
H02C H 0.362907 0.341859 0.515715 0.086 Uiso 1 1 calc R . . . .
C02D C 0.8742(4) 0.7358(4) 0.9899(2) 0.0678(15) Uani 1 1 d . . . . .
H02D H 0.907780 0.721105 1.022940 0.081 Uiso 1 1 calc R . . . .
C02E C 1.0383(4) 0.5964(4) 0.7905(2) 0.0628(13) Uani 1 1 d . . . . .
C02F C 0.5742(4) 0.4641(4) 0.5871(2) 0.0611(13) Uani 1 1 d . . . . .
C02G C 0.8062(4) 0.6621(4) 0.9551(2) 0.0673(14) Uani 1 1 d . . . . .
H02G H 0.795298 0.597171 0.965179 0.081 Uiso 1 1 calc R . . . .
C02H C 0.4780(5) 0.4472(4) 0.5598(2) 0.0689(15) Uani 1 1 d . . . . .
H02H H 0.446092 0.496363 0.559021 0.083 Uiso 1 1 calc R . . . .
C02I C 0.3046(4) 0.3571(4) 0.6539(2) 0.0667(14) Uani 1 1 d . . . . .
H02I H 0.281683 0.412116 0.656394 0.080 Uiso 1 1 calc R . . . .
C02J C 0.8395(4) 0.8493(4) 0.9291(2) 0.0648(14) Uani 1 1 d . . . . .
H02J H 0.850150 0.914306 0.919223 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6394(4) 0.2456(4) 0.5615(2) 0.0650(14) Uani 1 1 d . . . . .
C02L C 0.9323(4) 0.5217(4) 0.5812(2) 0.0666(14) Uani 1 1 d . . . . .
C02M C 0.9439(4) 0.5610(4) 0.8141(2) 0.0564(12) Uani 1 1 d . . . . .
C02N C 1.1639(5) 0.7845(4) 0.6363(2) 0.0688(14) Uani 1 1 d . . . . .
H02N H 1.229356 0.777757 0.642138 0.083 Uiso 1 1 calc R . . . .
C02O C 0.8923(4) 0.8304(4) 0.9757(2) 0.0688(15) Uani 1 1 d . . . . .
H02O H 0.940527 0.881612 0.997917 0.083 Uiso 1 1 calc R . . . .
C02P C 0.3619(4) 0.5099(4) 0.9361(2) 0.0639(14) Uani 1 1 d . . . . .
H02P H 0.299311 0.490445 0.950829 0.077 Uiso 1 1 calc R . . . .
C02Q C 0.9602(4) 0.9023(4) 0.7931(3) 0.0704(15) Uani 1 1 d . . . . .
C02R C 0.9638(4) 0.4808(4) 0.6312(2) 0.0677(14) Uani 1 1 d . . . . .
C02S C 0.6020(5) 0.1400(4) 0.8278(2) 0.0696(15) Uani 1 1 d . . . . .
H02S H 0.659617 0.119253 0.825843 0.083 Uiso 1 1 calc R . . . .
C02T C 0.4783(5) 0.2862(5) 0.5329(2) 0.0730(16) Uani 1 1 d . . . . .
H02T H 0.445635 0.224619 0.514311 0.088 Uiso 1 1 calc R . . . .
C02U C 0.7327(5) 0.8697(4) 0.6595(2) 0.0686(15) Uani 1 1 d . . . . .
H02U H 0.682261 0.859269 0.628707 0.082 Uiso 1 1 calc R . . . .
C02V C 1.0949(4) 0.7472(4) 0.6738(2) 0.0650(14) Uani 1 1 d . . . . .
C02W C 0.9969(4) 0.9812(4) 0.8326(3) 0.0728(16) Uani 1 1 d . . . . .
H02W H 0.971893 1.035094 0.829850 0.087 Uiso 1 1 calc R . . . .
C02X C 0.7926(5) 0.5239(4) 0.5209(2) 0.0697(15) Uani 1 1 d . . . . .
H02X H 0.721856 0.502425 0.510842 0.084 Uiso 1 1 calc R . . . .
C02Y C 0.6113(5) 0.1516(4) 0.5385(2) 0.0744(16) Uani 1 1 d . . . . .
H02Y H 0.544779 0.122127 0.521073 0.089 Uiso 1 1 calc R . . . .
C02Z C 1.2064(4) 0.6788(4) 0.7388(2) 0.0684(14) Uani 1 1 d . . . . .
H02Z H 1.263089 0.705767 0.719732 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1304(4) 0.5833(4) 0.8108(2) 0.0653(14) Uani 1 1 d . . . . .
H030 H 1.135090 0.545764 0.841860 0.078 Uiso 1 1 calc R . . . .
C031 C 0.7719(4) 0.2895(4) 0.7711(2) 0.0611(13) Uani 1 1 d . . . . .
H031 H 0.812707 0.269746 0.799162 0.073 Uiso 1 1 calc R . . . .
C032 C 0.8800(4) 0.8979(4) 0.7469(2) 0.0673(14) Uani 1 1 d . . . . .
C033 C 1.2142(5) 0.6262(4) 0.7847(2) 0.0717(15) Uani 1 1 d . . . . .
H033 H 1.277467 0.619481 0.798477 0.086 Uiso 1 1 calc R . . . .
C034 C 0.8008(5) 0.2383(4) 0.5911(2) 0.0653(14) Uani 1 1 d . . . . .
H034 H 0.866588 0.266677 0.609824 0.078 Uiso 1 1 calc R . . . .
C035 C 0.5249(4) 0.0913(4) 0.8579(2) 0.0682(15) Uani 1 1 d . . . . .
H035 H 0.528930 0.036433 0.877418 0.082 Uiso 1 1 calc R . . . .
C036 C 0.8501(5) 0.9766(4) 0.7284(3) 0.0741(16) Uani 1 1 d . . . . .
H036 H 0.879565 1.039193 0.746313 0.089 Uiso 1 1 calc R . . . .
C037 C 0.2454(5) 0.2725(4) 0.6250(2) 0.0703(15) Uani 1 1 d . . . . .
H037 H 0.180138 0.267819 0.607675 0.084 Uiso 1 1 calc R . . . .
N038 N 0.6347(4) 0.7806(4) 1.0033(3) 0.0929(17) Uani 1 1 d . . . . .
C039 C 0.7777(5) 0.9618(4) 0.6840(2) 0.0722(16) Uani 1 1 d . . . . .
H039 H 0.758158 1.014748 0.669978 0.087 Uiso 1 1 calc R . . . .
C03A C 0.7755(6) 0.1456(4) 0.5672(2) 0.0793(18) Uani 1 1 d . . . . .
H03A H 0.824323 0.112256 0.569064 0.095 Uiso 1 1 calc R . . . .
C03B C 0.9941(4) 0.3841(5) 0.7247(2) 0.0722(15) Uani 1 1 d . . . . .
H03B H 1.003034 0.349207 0.756334 0.087 Uiso 1 1 calc R . . . .
C03C C 1.0694(5) 0.9796(4) 0.8753(3) 0.0764(16) Uani 1 1 d . . . . .
H03C H 1.094670 1.032169 0.902254 0.092 Uiso 1 1 calc R . . . .
C03D C 1.1378(5) 0.8307(4) 0.5915(2) 0.0693(15) Uani 1 1 d . . . . .
H03D H 1.184829 0.856039 0.566141 0.083 Uiso 1 1 calc R . . . .
C03E C 1.1049(5) 0.9001(4) 0.8782(3) 0.0752(16) Uani 1 1 d . . . . .
H03E H 1.154793 0.895827 0.906767 0.090 Uiso 1 1 calc R . . . .
C03F C 0.4428(5) 0.1241(4) 0.8589(2) 0.0741(16) Uani 1 1 d . . . . .
H03F H 0.388982 0.090094 0.878391 0.089 Uiso 1 1 calc R . . . .
C03G C 1.0619(5) 0.8254(4) 0.8357(3) 0.0766(16) Uani 1 1 d . . . . .
H03G H 1.086041 0.770935 0.836818 0.092 Uiso 1 1 calc R . . . .
C03H C 1.0836(5) 0.6561(5) 0.9650(3) 0.0803(17) Uani 1 1 d . . . . .
H03H H 1.020946 0.651667 0.941571 0.120 Uiso 1 1 calc GR . . . .
H03N H 1.139482 0.705326 0.951595 0.120 Uiso 1 1 calc GR . . . .
H03V H 1.077837 0.673962 1.003281 0.120 Uiso 1 1 calc GR . . . .
C03I C 0.5058(5) -0.0271(4) 0.6418(3) 0.0747(16) Uani 1 1 d . . . . .
H03I H 0.537170 -0.076600 0.642190 0.090 Uiso 1 1 calc R . . . .
C03J C 0.9944(5) 0.5836(4) 0.5483(3) 0.0793(17) Uani 1 1 d . . . . .
H03J H 1.065152 0.602782 0.558334 0.095 Uiso 1 1 calc R . . . .
C03K C 1.0742(5) 0.4290(5) 0.6978(3) 0.0752(16) Uani 1 1 d . . . . .
H03K H 1.139505 0.427000 0.711222 0.090 Uiso 1 1 calc R . . . .
C03L C 0.6806(5) 0.1009(4) 0.5410(2) 0.0758(17) Uani 1 1 d . . . . .
H03L H 0.662888 0.036784 0.524965 0.091 Uiso 1 1 calc R . . . .
C03M C 0.1977(5) 0.3247(5) 0.8350(3) 0.0754(16) Uani 1 1 d . . . . .
H03M H 0.146230 0.354656 0.835013 0.091 Uiso 1 1 calc R . . . .
C03N C 0.6372(5) 0.8569(5) 0.9917(3) 0.0769(16) Uani 1 1 d . . . . .
C03O C 0.9764(5) 0.8006(5) 0.6223(3) 0.0815(18) Uani 1 1 d . . . . .
H03O H 0.909895 0.804583 0.616264 0.098 Uiso 1 1 calc R . . . .
C03P C 0.9561(6) 0.6181(5) 0.5015(3) 0.0820(18) Uani 1 1 d . . . . .
H03P H 0.998597 0.662590 0.479845 0.098 Uiso 1 1 calc R . . . .
C03Q C 0.2839(5) 0.3666(5) 0.8110(3) 0.0816(18) Uani 1 1 d . . . . .
H03Q H 0.290529 0.426345 0.794256 0.098 Uiso 1 1 calc R . . . .
C03R C 0.8513(5) 0.5845(4) 0.4871(3) 0.0782(17) Uani 1 1 d . . . . .
H03R H 0.821551 0.603723 0.454204 0.094 Uiso 1 1 calc R . . . .
C03S C 0.2660(6) 0.1989(5) 0.8579(3) 0.095(2) Uani 1 1 d . . . . .
H03S H 0.261198 0.139595 0.874806 0.114 Uiso 1 1 calc R . . . .
C03T C 1.0595(5) 0.4782(5) 0.6503(3) 0.0741(16) Uani 1 1 d . . . . .
H03T H 1.114876 0.509635 0.631215 0.089 Uiso 1 1 calc R . . . .
C03U C 0.5482(5) 0.0589(5) 0.6753(3) 0.0847(19) Uani 1 1 d . . . . .
H03U H 0.609174 0.066844 0.698597 0.102 Uiso 1 1 calc R . . . .
B03V B 0.3404(5) 0.6651(5) 0.5945(3) 0.0683(17) Uani 1 1 d . . . . .
C03W C 1.0432(5) 0.8399(5) 0.5833(3) 0.0759(17) Uani 1 1 d . . . . .
H03W H 1.023130 0.871728 0.552537 0.091 Uiso 1 1 calc R . . . .
C03X C 0.1890(5) 0.2396(5) 0.8584(3) 0.092(2) Uani 1 1 d . . . . .
H03X H 0.130481 0.208017 0.875017 0.110 Uiso 1 1 calc R . . . .
B03Y B 0.8093(6) 0.9078(5) 0.5180(3) 0.0688(17) Uani 1 1 d . . . . .
B03Z B 0.8788(7) 0.1543(5) 0.8969(3) 0.079(2) Uani 1 1 d . . . . .
C040 C 0.6388(6) 0.9530(5) 0.9745(3) 0.093(2) Uani 1 1 d . . . . .
H04A H 0.589284 0.946601 0.941862 0.139 Uiso 1 1 calc GR . . . .
H04B H 0.705938 0.987957 0.965259 0.139 Uiso 1 1 calc GR . . . .
H04C H 0.622117 0.988842 1.004715 0.139 Uiso 1 1 calc GR . . . .
B041 B 1.3619(6) 0.8399(5) 0.9067(3) 0.080(2) Uani 1 1 d . . . . .
N042 N 1.2021(8) 1.0025(12) 0.7491(6) 0.210(7) Uani 1 1 d . . . . .
C043 C 1.2667(10) 0.9706(9) 0.7532(4) 0.132(4) Uani 1 1 d . . . . .
C044 C 1.3540(8) 0.9288(7) 0.7567(4) 0.135(4) Uani 1 1 d . . . . .
H04D H 1.353228 0.894776 0.721372 0.203 Uiso 1 1 calc GR . . . .
H04E H 1.347645 0.883430 0.786325 0.203 Uiso 1 1 calc GR . . . .
H04F H 1.417470 0.981425 0.764811 0.203 Uiso 1 1 calc GR . . . .
N045 N 0.9937(7) 1.1960(8) 0.6533(7) 0.235(7) Uani 1 1 d . . . . .
C046 C 1.0567(7) 1.0520(7) 0.6508(5) 0.148(4) Uani 1 1 d . . . . .
H04G H 1.085716 1.051518 0.615954 0.222 Uiso 1 1 calc GR . . . .
H04H H 0.999929 0.993032 0.651494 0.222 Uiso 1 1 calc GR . . . .
H04I H 1.107911 1.054685 0.681997 0.222 Uiso 1 1 calc GR . . . .
C047 C 1.0235(9) 1.1322(8) 0.6549(10) 0.257(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 80.16(18) . . ?
N00C Fe01 N00P 100.74(17) . . ?
N00C Fe01 N00S 80.06(17) . . ?
N00C Fe01 N00X 98.66(18) . . ?
N00K Fe01 N00S 160.20(17) . . ?
N00N Fe01 N00C 174.31(19) . . ?
N00N Fe01 N00K 94.26(18) . . ?
N00N Fe01 N00P 79.98(17) . . ?
N00N Fe01 N00S 105.51(18) . . ?
N00N Fe01 N00X 80.63(18) . . ?
N00P Fe01 N00K 87.67(17) . . ?
N00P Fe01 N00S 96.60(18) . . ?
N00P Fe01 N00X 160.58(17) . . ?
N00X Fe01 N00K 94.87(17) . . ?
N00X Fe01 N00S 87.52(18) . . ?
N00M Fe02 N00L 87.58(18) . . ?
N00M Fe02 N00Y 94.62(18) . . ?
N00U Fe02 N00L 105.39(19) . . ?
N00U Fe02 N00M 80.5(2) . . ?
N00U Fe02 N00Y 94.4(2) . . ?
N00U Fe02 N00Z 79.72(19) . . ?
N00U Fe02 N012 174.4(2) . . ?
N00Y Fe02 N00L 160.15(19) . . ?
N00Z Fe02 N00L 95.89(17) . . ?
N00Z Fe02 N00M 160.1(2) . . ?
N00Z Fe02 N00Y 88.74(17) . . ?
N012 Fe02 N00L 80.14(19) . . ?
N012 Fe02 N00M 99.09(19) . . ?
N012 Fe02 N00Y 80.0(2) . . ?
N012 Fe02 N00Z 100.81(18) . . ?
N00O Fe03 N00Q 150.66(18) . . ?
N00O Fe03 N00W 123.60(18) . . ?
N00O Fe03 N011 78.19(17) . . ?
N00O Fe03 N013 71.98(17) . . ?
N00O Fe03 C014 85.28(17) . . ?
N00Q Fe03 N00W 77.34(18) . . ?
N00Q Fe03 N011 120.31(17) . . ?
N00Q Fe03 N013 88.76(17) . . ?
N00Q Fe03 C014 72.86(17) . . ?
N00W Fe03 N011 102.27(17) . . ?
N00W Fe03 N013 91.01(17) . . ?
N00W Fe03 C014 150.06(17) . . ?
N011 Fe03 N013 149.89(17) . . ?
N011 Fe03 C014 90.45(17) . . ?
N013 Fe03 C014 91.13(18) . . ?
C01C N00C Fe01 120.2(3) . . ?
C01E N00C Fe01 120.4(3) . . ?
C01E N00C C01C 119.4(4) . . ?
C019 N00K Fe01 128.2(3) . . ?
C019 N00K C01J 117.1(5) . . ?
C01J N00K Fe01 114.5(3) . . ?
N00W N00L Fe02 136.6(4) . . ?
C01F N00L Fe02 113.1(4) . . ?
C01F N00L N00W 108.0(4) . . ?
C02L N00M Fe02 114.5(4) . . ?
C02X N00M Fe02 126.8(4) . . ?
C02X N00M C02L 118.4(5) . . ?
C01B N00N Fe01 119.2(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 120.6(4) . . ?
C023 N00O Fe03 121.1(4) . . ?
C023 N00O C02E 120.6(5) . . ?
C02E N00O Fe03 116.0(4) . . ?
N00V N00P Fe01 138.5(3) . . ?
N00V N00P C01A 105.3(4) . . ?
C01A N00P Fe01 115.7(3) . . ?
C01Q N00Q Fe03 116.8(4) . . ?
C01Q N00Q C032 120.3(5) . . ?
C032 N00Q Fe03 121.2(4) . . ?
C01K N00R C01H 118.0(5) . . ?
N011 N00S Fe01 139.3(3) . . ?
N011 N00S C01D 105.6(4) . . ?
C01D N00S Fe01 113.3(3) . . ?
N00Z N00T C028 111.9(4) . . ?
C021 N00U Fe02 119.1(4) . . ?
C02R N00U Fe02 119.5(4) . . ?
C02R N00U C021 121.0(5) . . ?
N00P N00V C01M 109.7(4) . . ?
N00L N00W Fe03 140.9(4) . . ?
N00L N00W C01W 105.5(4) . . ?
C01W N00W Fe03 112.8(4) . . ?
C01Y N00X Fe01 114.0(3) . . ?
C02G N00X Fe01 128.5(4) . . ?
C02G N00X C01Y 117.4(5) . . ?
C02K N00Y Fe02 115.0(4) . . ?
C034 N00Y Fe02 128.3(4) . . ?
C034 N00Y C02K 116.4(5) . . ?
N00T N00Z Fe02 138.1(3) . . ?
C01X N00Z Fe02 116.1(4) . . ?
C01X N00Z N00T 105.4(4) . . ?
C018 N010 C026 118.8(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.8(4) . . ?
C02M N011 Fe03 111.6(3) . . ?
C01S N012 Fe02 119.3(4) . . ?
C02F N012 Fe02 119.5(4) . . ?
C02F N012 C01S 121.3(5) . . ?
C02V N013 Fe03 115.7(4) . . ?
C03O N013 Fe03 126.3(4) . . ?
C03O N013 C02V 117.9(5) . . ?
C02Q C014 Fe03 114.7(4) . . ?
C03G C014 Fe03 127.7(4) . . ?
C03G C014 C02Q 117.1(5) . . ?
C01T C016 C03U 120.2(5) . . ?
N010 C018 C028 116.4(4) . . ?
N010 C018 C02S 123.8(5) . . ?
C02S C018 C028 119.8(5) . . ?
N00K C019 C01V 122.3(5) . . ?
N00P C01A C01B 112.8(5) . . ?
N00P C01A C01P 111.0(5) . . ?
C01P C01A C01B 136.2(5) . . ?
N00N C01B C01A 111.4(4) . . ?
N00N C01B C01N 121.6(5) . . ?
C01N C01B C01A 126.8(5) . . ?
N00C C01C C01J 110.9(4) . . ?
N00C C01C C01R 120.7(5) . . ?
C01R C01C C01J 128.4(5) . . ?
N00S C01D C01E 113.9(5) . . ?
C02B C01D N00S 112.2(4) . . ?
C02B C01D C01E 133.8(5) . . ?
N00C C01E C01D 111.0(4) . . ?
N00C C01E C01Z 122.1(5) . . ?
C01Z C01E C01D 126.9(5) . . ?
N00L C01F C02F 114.4(5) . . ?
C024 C01F N00L 110.8(5) . . ?
C024 C01F C02F 134.7(5) . . ?
N00N C01G C01U 121.1(5) . . ?
N00N C01G C01Y 111.8(5) . . ?
C01U C01G C01Y 126.8(5) . . ?
N00R C01H C01T 116.1(5) . . ?
C025 C01H N00R 122.0(5) . . ?
C025 C01H C01T 121.9(5) . . ?
C029 C01I C03Q 119.2(5) . . ?
N00K C01J C01C 113.8(5) . . ?
N00K C01J C01O 122.0(5) . . ?
C01O C01J C01C 124.2(5) . . ?
N00R C01K C01M 118.1(5) . . ?
N00R C01K C02I 123.4(5) . . ?
C02I C01K C01M 118.4(5) . . ?
N015 C01L C03H 178.1(7) . . ?
N00V C01M C01K 118.6(5) . . ?
C01P C01M N00V 108.9(5) . . ?
C01P C01M C01K 132.4(5) . . ?
C01B C01N C02A 116.9(5) . . ?
C02P C01O C01J 119.9(5) . . ?
C01M C01P C01A 105.0(4) . . ?
N00Q C01Q C01W 113.9(5) . . ?
N00Q C01Q C02U 120.6(5) . . ?
C02U C01Q C01W 125.4(5) . . ?
C01C C01R C022 119.5(5) . . ?
N012 C01S C02K 112.0(5) . . ?
N012 C01S C02T 120.1(6) . . ?
C02T C01S C02K 127.8(6) . . ?
C016 C01T C01H 117.6(5) . . ?
C016 C01T C020 121.1(5) . . ?
C020 C01T C01H 121.3(5) . . ?
C02A C01U C01G 119.0(5) . . ?
C02P C01V C019 119.9(5) . . ?
N00W C01W C01Q 117.4(5) . . ?
C024 C01W N00W 111.4(5) . . ?
C024 C01W C01Q 131.3(5) . . ?
N00Z C01X C021 112.7(5) . . ?
N00Z C01X C031 111.3(5) . . ?
C031 C01X C021 136.0(5) . . ?
N00X C01Y C01G 113.7(5) . . ?
N00X C01Y C02J 120.5(5) . . ?
C02J C01Y C01G 125.8(5) . . ?
C01E C01Z C022 117.7(5) . . ?
C027 C020 C01T 118.7(5) . . ?
N00U C021 C01X 111.4(5) . . ?
N00U C021 C03B 119.6(5) . . ?
C03B C021 C01X 128.6(5) . . ?
C01R C022 C01Z 120.6(5) . . ?
N00O C023 C02V 114.2(5) . . ?
N00O C023 C02Z 121.1(5) . . ?
C02Z C023 C02V 124.7(5) . . ?
C01F C024 C01W 104.3(5) . . ?
C01H C025 C037 119.7(5) . . ?
N010 C026 C029 117.2(5) . . ?
N010 C026 C03F 120.0(6) . . ?
C03F C026 C029 122.8(5) . . ?
C03I C027 C020 119.8(6) . . ?
N00T C028 C018 121.6(5) . . ?
N00T C028 C031 106.6(5) . . ?
C031 C028 C018 131.8(5) . . ?
C01I C029 C026 116.9(5) . . ?
C01I C029 C03S 120.3(6) . . ?
C03S C029 C026 122.7(5) . . ?
C01U C02A C01N 120.8(5) . . ?
C01D C02B C02M 103.5(4) . . ?
C02T C02C C02H 120.6(6) . . ?
C02O C02D C02G 119.2(5) . . ?
N00O C02E C02M 113.2(5) . . ?
N00O C02E C030 120.4(5) . . ?
C030 C02E C02M 126.3(5) . . ?
N012 C02F C01F 111.4(5) . . ?
N012 C02F C02H 120.6(5) . . ?
C02H C02F C01F 128.0(5) . . ?
N00X C02G C02D 123.5(5) . . ?
C02F C02H C02C 118.0(6) . . ?
C037 C02I C01K 117.7(6) . . ?
C02O C02J C01Y 120.3(5) . . ?
N00Y C02K C01S 113.2(5) . . ?
N00Y C02K C02Y 122.4(6) . . ?
C02Y C02K C01S 124.4(6) . . ?
N00M C02L C02R 113.2(5) . . ?
N00M C02L C03J 120.3(6) . . ?
C03J C02L C02R 126.5(6) . . ?
N011 C02M C02B 110.8(5) . . ?
N011 C02M C02E 118.9(4) . . ?
C02B C02M C02E 130.2(5) . . ?
C03D C02N C02V 120.5(6) . . ?
C02J C02O C02D 118.9(5) . . ?
C01V C02P C01O 118.7(5) . . ?
C014 C02Q C02W 122.2(6) . . ?
C014 C02Q C032 115.4(5) . . ?
C02W C02Q C032 122.4(5) . . ?
N00U C02R C02L 111.6(5) . . ?
N00U C02R C03T 120.2(6) . . ?
C03T C02R C02L 128.0(6) . . ?
C018 C02S C035 117.2(6) . . ?
C01S C02T C02C 119.3(6) . . ?
C01Q C02U C039 119.7(6) . . ?
N013 C02V C023 114.5(5) . . ?
N013 C02V C02N 121.0(5) . . ?
C02N C02V C023 124.5(5) . . ?
C03C C02W C02Q 119.5(6) . . ?
N00M C02X C03R 123.2(6) . . ?
C03L C02Y C02K 119.8(6) . . ?
C033 C02Z C023 118.8(5) . . ?
C033 C030 C02E 118.7(5) . . ?
C01X C031 C028 104.9(5) . . ?
N00Q C032 C02Q 113.9(5) . . ?
N00Q C032 C036 120.5(6) . . ?
C036 C032 C02Q 125.6(6) . . ?
C02Z C033 C030 120.4(6) . . ?
N00Y C034 C03A 122.3(6) . . ?
C03F C035 C02S 118.9(5) . . ?
C039 C036 C032 118.8(6) . . ?
C02I C037 C025 119.1(6) . . ?
C036 C039 C02U 120.1(6) . . ?
C03L C03A C034 120.8(6) . . ?
C03K C03B C021 119.9(6) . . ?
C02W C03C C03E 119.1(6) . . ?
C02N C03D C03W 119.4(5) . . ?
C03C C03E C03G 115.9(6) . . ?
C035 C03F C026 121.2(6) . . ?
C014 C03G C03E 126.3(6) . . ?
C027 C03I C03U 117.8(6) . . ?
C03P C03J C02L 121.5(7) . . ?
C03B C03K C03T 119.5(6) . . ?
C03A C03L C02Y 118.3(6) . . ?
C03X C03M C03Q 117.6(6) . . ?
N038 C03N C040 177.6(8) . . ?
N013 C03O C03W 123.3(6) . . ?
C03J C03P C03R 117.1(6) . . ?
C01I C03Q C03M 123.6(6) . . ?
C02X C03R C03P 119.4(6) . . ?
C03X C03S C029 119.9(6) . . ?
C02R C03T C03K 119.8(6) . . ?
C016 C03U C03I 122.3(6) . . ?
F007 B03V F006 110.8(6) . . ?
F007 B03V F00I 109.6(5) . . ?
F00B B03V F006 112.3(6) . . ?
F00B B03V F007 110.5(5) . . ?
F00B B03V F00I 107.9(6) . . ?
F00I B03V F006 105.5(5) . . ?
C03D C03W C03O 117.8(6) . . ?
C03M C03X C03S 119.3(6) . . ?
F005 B03Y F004 108.1(5) . . ?
F008 B03Y F004 108.2(5) . . ?
F008 B03Y F005 107.5(5) . . ?
F00A B03Y F004 111.2(5) . . ?
F00A B03Y F005 111.3(6) . . ?
F00A B03Y F008 110.4(5) . . ?
F009 B03Z F00G 108.2(7) . . ?
F00E B03Z F009 110.1(6) . . ?
F00E B03Z F00G 110.2(6) . . ?
F00E B03Z F00H 109.4(7) . . ?
F00H B03Z F009 112.3(6) . . ?
F00H B03Z F00G 106.5(5) . . ?
F00F B041 F00D 110.9(7) . . ?
F00J B041 F00D 111.6(5) . . ?
F00J B041 F00F 110.2(6) . . ?
F00J B041 F017 108.1(7) . . ?
F017 B041 F00D 108.6(6) . . ?
F017 B041 F00F 107.4(5) . . ?
N042 C043 C044 178.1(13) . . ?
N045 C047 C046 174(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 1.899(4) . ?
Fe01 N00K 2.000(5) . ?
Fe01 N00N 1.895(4) . ?
Fe01 N00P 1.966(4) . ?
Fe01 N00S 2.011(5) . ?
Fe01 N00X 1.978(5) . ?
Fe02 N00L 2.010(4) . ?
Fe02 N00M 1.978(4) . ?
Fe02 N00U 1.886(5) . ?
Fe02 N00Y 1.990(5) . ?
Fe02 N00Z 1.964(4) . ?
Fe02 N012 1.916(5) . ?
Fe03 N00O 2.113(5) . ?
Fe03 N00Q 2.114(5) . ?
Fe03 N00W 2.139(5) . ?
Fe03 N011 2.141(4) . ?
Fe03 N013 2.269(5) . ?
Fe03 C014 2.317(5) . ?
F004 B03Y 1.416(8) . ?
F005 B03Y 1.401(7) . ?
F006 B03V 1.394(8) . ?
F007 B03V 1.371(7) . ?
F008 B03Y 1.400(8) . ?
F009 B03Z 1.374(8) . ?
F00A B03Y 1.355(8) . ?
F00B B03V 1.366(8) . ?
N00C C01C 1.368(6) . ?
N00C C01E 1.358(6) . ?
F00D B041 1.384(9) . ?
F00E B03Z 1.369(8) . ?
F00F B041 1.383(9) . ?
F00G B03Z 1.424(9) . ?
F00H B03Z 1.370(8) . ?
F00I B03V 1.392(7) . ?
F00J B041 1.362(8) . ?
N00K C019 1.357(6) . ?
N00K C01J 1.374(6) . ?
N00L N00W 1.371(6) . ?
N00L C01F 1.370(7) . ?
N00M C02L 1.368(7) . ?
N00M C02X 1.345(7) . ?
N00N C01B 1.365(7) . ?
N00N C01G 1.343(7) . ?
N00O C023 1.340(7) . ?
N00O C02E 1.360(7) . ?
N00P N00V 1.360(6) . ?
N00P C01A 1.371(6) . ?
N00Q C01Q 1.343(7) . ?
N00Q C032 1.363(7) . ?
N00R C01H 1.367(7) . ?
N00R C01K 1.328(7) . ?
N00S N011 1.369(6) . ?
N00S C01D 1.384(6) . ?
N00T N00Z 1.356(6) . ?
N00T C028 1.360(6) . ?
N00U C021 1.367(7) . ?
N00U C02R 1.351(7) . ?
N00V C01M 1.375(6) . ?
N00W C01W 1.388(7) . ?
N00X C01Y 1.378(7) . ?
N00X C02G 1.341(7) . ?
N00Y C02K 1.383(7) . ?
N00Y C034 1.369(7) . ?
N00Z C01X 1.352(7) . ?
N010 C018 1.347(7) . ?
N010 C026 1.351(7) . ?
N011 C02M 1.375(6) . ?
N012 C01S 1.363(7) . ?
N012 C02F 1.351(7) . ?
N013 C02V 1.352(7) . ?
N013 C03O 1.340(7) . ?
C014 C02Q 1.342(7) . ?
C014 C03G 1.295(8) . ?
N015 C01L 1.131(7) . ?
C016 C01T 1.314(7) . ?
C016 C03U 1.326(8) . ?
F017 B041 1.378(9) . ?
C018 C028 1.462(8) . ?
C018 C02S 1.391(7) . ?
C019 C01V 1.384(7) . ?
C01A C01B 1.453(7) . ?
C01A C01P 1.391(7) . ?
C01B C01N 1.401(7) . ?
C01C C01J 1.467(7) . ?
C01C C01R 1.377(7) . ?
C01D C01E 1.464(7) . ?
C01D C02B 1.369(7) . ?
C01E C01Z 1.385(7) . ?
C01F C024 1.370(8) . ?
C01F C02F 1.461(8) . ?
C01G C01U 1.389(7) . ?
C01G C01Y 1.449(7) . ?
C01H C01T 1.504(8) . ?
C01H C025 1.366(8) . ?
C01I C029 1.322(7) . ?
C01I C03Q 1.324(8) . ?
C01J C01O 1.382(7) . ?
C01K C01M 1.489(8) . ?
C01K C02I 1.408(8) . ?
C01L C03H 1.461(8) . ?
C01M C01P 1.364(7) . ?
C01N C02A 1.411(8) . ?
C01O C02P 1.374(7) . ?
C01Q C01W 1.457(8) . ?
C01Q C02U 1.382(8) . ?
C01R C022 1.380(7) . ?
C01S C02K 1.455(8) . ?
C01S C02T 1.372(8) . ?
C01T C020 1.405(8) . ?
C01U C02A 1.386(8) . ?
C01V C02P 1.374(7) . ?
C01W C024 1.374(8) . ?
C01X C021 1.448(8) . ?
C01X C031 1.397(7) . ?
C01Y C02J 1.417(8) . ?
C01Z C022 1.391(7) . ?
C020 C027 1.387(8) . ?
C021 C03B 1.409(8) . ?
C023 C02V 1.463(7) . ?
C023 C02Z 1.397(8) . ?
C025 C037 1.397(8) . ?
C026 C029 1.494(8) . ?
C026 C03F 1.391(7) . ?
C027 C03I 1.364(8) . ?
C028 C031 1.407(8) . ?
C029 C03S 1.383(8) . ?
C02B C02M 1.383(7) . ?
C02C C02H 1.395(8) . ?
C02C C02T 1.384(9) . ?
C02D C02G 1.393(8) . ?
C02D C02O 1.378(8) . ?
C02E C02M 1.457(7) . ?
C02E C030 1.404(8) . ?
C02F C02H 1.389(8) . ?
C02I C037 1.381(8) . ?
C02J C02O 1.365(8) . ?
C02K C02Y 1.387(8) . ?
C02L C02R 1.451(8) . ?
C02L C03J 1.385(8) . ?
C02N C02V 1.399(8) . ?
C02N C03D 1.368(8) . ?
C02Q C02W 1.409(8) . ?
C02Q C032 1.490(8) . ?
C02R C03T 1.387(8) . ?
C02S C035 1.394(8) . ?
C02U C039 1.383(8) . ?
C02W C03C 1.380(8) . ?
C02X C03R 1.368(8) . ?
C02Y C03L 1.384(9) . ?
C02Z C033 1.380(8) . ?
C030 C033 1.383(8) . ?
C032 C036 1.399(8) . ?
C034 C03A 1.380(8) . ?
C035 C03F 1.377(8) . ?
C036 C039 1.367(8) . ?
N038 C03N 1.140(8) . ?
C03A C03L 1.371(9) . ?
C03B C03K 1.360(8) . ?
C03C C03E 1.390(8) . ?
C03D C03W 1.371(8) . ?
C03E C03G 1.424(9) . ?
C03I C03U 1.404(9) . ?
C03J C03P 1.377(9) . ?
C03K C03T 1.403(8) . ?
C03M C03Q 1.379(8) . ?
C03M C03X 1.349(8) . ?
C03N C040 1.460(9) . ?
C03O C03W 1.413(8) . ?
C03P C03R 1.406(9) . ?
C03S C03X 1.382(9) . ?
N042 C043 1.134(17) . ?
C043 C044 1.520(16) . ?
N045 C047 1.125(12) . ?
C046 C047 1.384(13) . ?
