#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709892.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_7709892
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            'C103 H75 B4 F16 Fe3 N25'
_chemical_formula_weight         2177.67
_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             2019-05-15
_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 0.906
_diffrn_measured_fraction_theta_max 0.850
_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  0.3696
_diffrn_reflns_av_unetI/netI     0.8494
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.850
_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       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            144514
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.688
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.0216(15)
_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   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.3320
_refine_ls_R_factor_gt           0.1002
_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)+(0.1860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.3037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7842
_reflns_number_total             17718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_off_CCDC1
_cod_database_code               7709892
_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   0.798
_shelx_estimated_absorpt_t_min   0.678
_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 0.66572(7) 0.58186(7) 0.85155(4) 0.0533(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75271(7) 0.42054(7) 0.62465(4) 0.0556(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90270(8) 0.69635(8) 0.73377(4) 0.0498(3) Uani 0.9 1 d . . P . .
F004 F 0.8660(3) 0.9515(3) 0.56826(17) 0.0735(12) Uani 1 1 d . . . . .
F005 F 0.8320(3) 0.9751(3) 0.47708(16) 0.0714(11) Uani 1 1 d . . . . .
F006 F 0.3845(4) 0.7315(3) 0.6392(2) 0.0826(13) Uani 1 1 d . . . . .
F007 F 0.2790(4) 0.6995(4) 0.55806(17) 0.0846(14) Uani 1 1 d . . . . .
F008 F 0.7079(3) 0.8895(4) 0.5243(2) 0.0834(13) Uani 1 1 d . . . . .
F009 F 0.8326(4) 0.1070(4) 0.8470(2) 0.0937(15) Uani 1 1 d . . . . .
F00A F 0.8302(4) 0.8255(4) 0.5036(2) 0.0945(15) Uani 1 1 d . . . . .
F00B F 0.4099(4) 0.6398(4) 0.5676(2) 0.0932(16) Uani 1 1 d . . . . .
N00C N 0.6638(4) 0.4679(4) 0.8888(2) 0.0535(13) Uani 1 1 d . . . . .
F00D F 1.4262(4) 0.8243(4) 0.8712(2) 0.0992(17) Uani 1 1 d . . . . .
F00E F 0.9444(4) 0.1091(4) 0.9204(2) 0.0997(17) Uani 1 1 d . . . . .
F00F F 1.2703(3) 0.7654(3) 0.9007(3) 0.0969(16) Uani 1 1 d . . . . .
F00G F 0.8046(4) 0.1537(4) 0.9320(2) 0.1016(17) Uani 1 1 d . . . . .
F00H F 0.9299(4) 0.2510(4) 0.8905(2) 0.0941(15) Uani 1 1 d . . . . .
F00I F 0.2825(4) 0.5814(4) 0.6174(2) 0.0934(15) Uani 1 1 d . . . . .
F00J F 1.3455(4) 0.9270(3) 0.9008(2) 0.0922(15) Uani 1 1 d . . . . .
N00K N 0.5412(4) 0.5633(4) 0.8900(2) 0.0576(14) Uani 1 1 d . . . . .
N00L N 0.7247(4) 0.5435(4) 0.6458(2) 0.0594(15) Uani 1 1 d . . . . .
N00M N 0.8300(5) 0.4934(4) 0.5675(2) 0.0628(15) Uani 1 1 d . . . . .
N00N N 0.6587(4) 0.6972(4) 0.8187(2) 0.0530(13) Uani 1 1 d . . . . .
N00O N 1.0311(4) 0.6500(4) 0.7461(2) 0.0634(16) Uani 1 1 d . . . . .
N00P N 0.5785(4) 0.5282(4) 0.7834(2) 0.0578(15) Uani 1 1 d . . . . .
N00Q N 0.8354(5) 0.8078(5) 0.7226(3) 0.0642(16) Uani 1 1 d . . . . .
N00R N 0.4357(4) 0.2838(4) 0.6758(2) 0.0546(14) Uani 1 1 d . . . . .
N00S N 0.7899(4) 0.5575(4) 0.8280(2) 0.0568(14) Uani 1 1 d . . . . .
N00T N 0.6434(4) 0.3147(4) 0.7200(2) 0.0596(15) Uani 1 1 d . . . . .
H00T H 0.581890 0.314453 0.708246 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8857(4) 0.4387(4) 0.6574(2) 0.0604(15) Uani 1 1 d . . . . .
N00V N 0.5259(4) 0.4385(4) 0.7583(2) 0.0547(14) Uani 1 1 d . . . . .
H00V H 0.531868 0.383383 0.769975 0.066 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6304(4) 0.6727(2) 0.0594(15) Uani 1 1 d . . . . .
N00X N 0.7553(4) 0.6785(4) 0.9081(2) 0.0557(14) Uani 1 1 d . . . . .
N00Y N 0.7334(4) 0.2901(4) 0.5884(2) 0.0573(14) Uani 1 1 d . . . . .
N00Z N 0.7240(4) 0.3579(4) 0.6942(2) 0.0604(15) Uani 1 1 d . . . . .
N010 N 0.5127(4) 0.2554(4) 0.8032(2) 0.0602(15) Uani 1 1 d . . . . .
N011 N 0.8707(4) 0.6032(4) 0.8006(2) 0.0554(14) Uani 1 1 d . . . . .
N012 N 0.6204(4) 0.3930(4) 0.5876(2) 0.0533(13) Uani 1 1 d . . . . .
N013 N 1.0008(4) 0.7575(5) 0.6681(3) 0.0655(16) Uani 1 1 d . . . . .
N014 N 0.9931(5) 0.8246(4) 0.7955(3) 0.0653(16) Uani 1 1 d . . . . .
N015 N 1.1160(5) 0.4894(5) 0.9604(3) 0.0719(18) Uani 1 1 d . . . . .
N016 N 0.5077(5) 0.1313(5) 0.6759(3) 0.0700(17) Uani 1 1 d . . . . .
F017 F 1.4073(4) 0.8417(5) 0.9603(2) 0.1072(17) Uani 1 1 d . . . . .
C018 C 0.5920(5) 0.2209(5) 0.7998(3) 0.0509(15) Uani 1 1 d . . . . .
C019 C 0.4819(5) 0.6233(6) 0.8887(3) 0.0611(18) Uani 1 1 d . . . . .
H019 H 0.502618 0.683485 0.871904 0.073 Uiso 1 1 calc R . . . .
C01A C 0.5446(5) 0.5890(5) 0.7517(3) 0.0514(16) Uani 1 1 d . . . . .
C01B C 0.5893(5) 0.6893(5) 0.7721(3) 0.0529(16) Uani 1 1 d . . . . .
C01C C 0.5859(5) 0.4257(5) 0.9175(3) 0.0560(17) Uani 1 1 d . . . . .
C01D C 0.8167(5) 0.4883(5) 0.8562(2) 0.0517(16) Uani 1 1 d . . . . .
C01E C 0.7409(5) 0.4301(5) 0.8877(3) 0.0529(16) Uani 1 1 d . . . . .
C01F C 0.6394(5) 0.5534(5) 0.6169(3) 0.0559(17) Uani 1 1 d . . . . .
C01G C 0.7078(5) 0.7838(5) 0.8454(3) 0.0558(17) Uani 1 1 d . . . . .
C01H C 0.3765(5) 0.2025(5) 0.6462(3) 0.0547(16) Uani 1 1 d . . . . .
N01I N 0.3593(5) 0.3283(5) 0.8101(3) 0.0727(18) Uani 1 1 d . . . . .
C01J C 0.5128(5) 0.4805(5) 0.9163(3) 0.0557(17) Uani 1 1 d . . . . .
C01K C 0.3978(5) 0.3587(5) 0.6794(3) 0.0532(16) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5617(6) 0.9628(3) 0.0627(18) Uani 1 1 d . . . . .
C01M C 0.4628(5) 0.4466(5) 0.7124(3) 0.0561(17) Uani 1 1 d . . . . .
C01N C 0.5712(5) 0.7735(5) 0.7530(3) 0.0592(17) Uani 1 1 d . . . . .
H01N H 0.525075 0.770171 0.720884 0.071 Uiso 1 1 calc R . . . .
C01O C 0.4225(5) 0.4506(6) 0.9393(3) 0.0604(18) Uani 1 1 d . . . . .
H01O H 0.403437 0.390999 0.956790 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4714(5) 0.5415(5) 0.7084(3) 0.0542(16) Uani 1 1 d . . . . .
H01P H 0.435509 0.569580 0.681970 0.065 Uiso 1 1 calc R . . . .
C01Q C 0.7624(6) 0.7930(6) 0.6798(3) 0.0619(19) Uani 1 1 d . . . . .
C01R C 0.5809(5) 0.3422(5) 0.9448(3) 0.0585(17) Uani 1 1 d . . . . .
H01R H 0.524871 0.312221 0.963745 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5745(5) 0.3085(5) 0.5595(3) 0.0589(17) Uani 1 1 d . . . . .
C01T C 0.4221(5) 0.1202(5) 0.6431(3) 0.0585(18) Uani 1 1 d . . . . .
C01U C 0.6904(5) 0.8668(5) 0.8277(3) 0.0582(18) Uani 1 1 d . . . . .
H01U H 0.725106 0.927331 0.846996 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3930(5) 0.5971(5) 0.9115(3) 0.0619(18) Uani 1 1 d . . . . .
H01V H 0.352943 0.639462 0.910351 0.074 Uiso 1 1 calc R . . . .
C01W C 0.7244(5) 0.6932(5) 0.6573(3) 0.0557(17) Uani 1 1 d . . . . .
C01X C 0.8014(6) 0.3420(6) 0.7264(3) 0.0638(19) Uani 1 1 d . . . . .
C01Y C 0.7703(5) 0.7724(5) 0.8956(3) 0.0531(16) Uani 1 1 d . . . . .
C01Z C 0.7404(5) 0.3477(5) 0.9158(3) 0.0527(16) Uani 1 1 d . . . . .
H01Z H 0.795406 0.322538 0.915657 0.063 Uiso 1 1 calc R . . . .
C020 C 0.3730(6) 0.0363(5) 0.6079(3) 0.0623(18) Uani 1 1 d . . . . .
H020 H 0.312705 0.031829 0.584662 0.075 Uiso 1 1 calc R . . . .
C021 C 0.8987(5) 0.3893(5) 0.7057(3) 0.0627(19) Uani 1 1 d . . . . .
C022 C 0.6610(5) 0.3024(5) 0.9439(3) 0.0592(17) Uani 1 1 d . . . . .
H022 H 0.659911 0.245296 0.962495 0.071 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6908(6) 0.7211(3) 0.0635(19) Uani 1 1 d . . . . .
C024 C 0.6355(5) 0.6453(5) 0.6228(3) 0.0570(17) Uani 1 1 d . . . . .
H024 H 0.584771 0.671176 0.607326 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2814(6) 0.1928(6) 0.6213(3) 0.0646(19) Uani 1 1 d . . . . .
H025 H 0.241244 0.133752 0.602179 0.078 Uiso 1 1 calc R . . . .
C026 C 0.4366(6) 0.2066(5) 0.8318(3) 0.0602(18) Uani 1 1 d . . . . .
C027 C 0.4147(6) -0.0395(6) 0.6080(3) 0.0666(19) Uani 1 1 d . . . . .
H027 H 0.382786 -0.097912 0.586018 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6674(5) 0.2715(5) 0.7663(3) 0.0565(17) Uani 1 1 d . . . . .
C029 C 0.3501(6) 0.2442(6) 0.8330(3) 0.0651(19) Uani 1 1 d . . . . .
C02A C 0.6216(6) 0.8619(6) 0.7814(3) 0.0631(19) Uani 1 1 d . . . . .
H02A H 0.608972 0.919181 0.769042 0.076 Uiso 1 1 calc R . . . .
C02B C 0.9123(5) 0.4863(5) 0.8502(3) 0.0535(16) Uani 1 1 d . . . . .
H02B H 0.947545 0.445280 0.866429 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4293(6) 0.3572(6) 0.5323(3) 0.068(2) Uani 1 1 d . . . . .
H02C H 0.363854 0.344990 0.513036 0.081 Uiso 1 1 calc R . . . .
C02D C 0.8767(5) 0.7376(6) 0.9903(3) 0.0607(18) Uani 1 1 d . . . . .
H02D H 0.912214 0.723791 1.022912 0.073 Uiso 1 1 calc R . . . .
C02E C 1.0391(5) 0.5966(6) 0.7912(3) 0.0599(18) Uani 1 1 d . . . . .
C02F C 0.5749(5) 0.4652(5) 0.5876(3) 0.0574(17) Uani 1 1 d . . . . .
C02G C 0.8059(5) 0.6610(6) 0.9552(3) 0.0618(19) Uani 1 1 d . . . . .
H02G H 0.794209 0.596004 0.965300 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4778(6) 0.4464(6) 0.5596(3) 0.065(2) Uani 1 1 d . . . . .
H02H H 0.445224 0.495021 0.559512 0.078 Uiso 1 1 calc R . . . .
C02I C 0.3052(5) 0.3559(5) 0.6540(3) 0.0608(18) Uani 1 1 d . . . . .
H02I H 0.282809 0.411220 0.656614 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8394(5) 0.8491(6) 0.9286(3) 0.0585(17) Uani 1 1 d . . . . .
H02J H 0.849996 0.913909 0.918446 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6390(5) 0.2456(5) 0.5610(3) 0.0583(17) Uani 1 1 d . . . . .
C02L C 0.9324(5) 0.5211(5) 0.5815(3) 0.0612(18) Uani 1 1 d . . . . .
C02M C 0.9437(5) 0.5585(6) 0.8151(3) 0.0625(19) Uani 1 1 d . . . . .
C02N C 1.1650(6) 0.7841(6) 0.6362(3) 0.067(2) Uani 1 1 d . . . . .
H02N H 1.230419 0.777396 0.642330 0.080 Uiso 1 1 calc R . . . .
C02O C 0.8917(5) 0.8299(5) 0.9757(3) 0.0627(18) Uani 1 1 d . . . . .
H02O H 0.938576 0.881672 0.998210 0.075 Uiso 1 1 calc R . . . .
C02P C 0.3610(5) 0.5097(6) 0.9362(3) 0.0622(18) Uani 1 1 d . . . . .
H02P H 0.298229 0.490671 0.950761 0.075 Uiso 1 1 calc R . . . .
C02Q C 0.9606(6) 0.9040(5) 0.7934(3) 0.067(2) Uani 1 1 d . . . . .
C02R C 0.9631(5) 0.4795(6) 0.6315(3) 0.0653(19) Uani 1 1 d . . . . .
C02S C 0.6025(6) 0.1409(5) 0.8280(3) 0.0609(18) Uani 1 1 d . . . . .
H02S H 0.660477 0.120485 0.826866 0.073 Uiso 1 1 calc R . . . .
C02T C 0.4765(6) 0.2844(6) 0.5328(3) 0.071(2) Uani 1 1 d . . . . .
H02T H 0.443080 0.221662 0.515869 0.085 Uiso 1 1 calc R . . . .
C02U C 0.7312(6) 0.8697(5) 0.6599(3) 0.0616(18) Uani 1 1 d . . . . .
H02U H 0.678580 0.858636 0.630162 0.074 Uiso 1 1 calc R . . . .
C02V C 1.0951(5) 0.7483(5) 0.6726(3) 0.0610(18) Uani 1 1 d . . . . .
C02W C 0.9961(5) 0.9811(5) 0.8323(3) 0.0631(19) Uani 1 1 d . . . . .
H02W H 0.970670 1.034649 0.829430 0.076 Uiso 1 1 calc R . . . .
C02X C 0.7925(6) 0.5238(5) 0.5210(3) 0.0663(19) Uani 1 1 d . . . . .
H02X H 0.721872 0.501304 0.510610 0.080 Uiso 1 1 calc R . . . .
C02Y C 0.6115(6) 0.1518(6) 0.5391(3) 0.070(2) Uani 1 1 d . . . . .
H02Y H 0.544503 0.121675 0.522536 0.084 Uiso 1 1 calc R . . . .
C02Z C 1.2063(5) 0.6786(6) 0.7388(3) 0.068(2) Uani 1 1 d . . . . .
H02Z H 1.262995 0.706456 0.719889 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1310(5) 0.5830(6) 0.8106(3) 0.0657(19) Uani 1 1 d . . . . .
H030 H 1.135689 0.545131 0.841523 0.079 Uiso 1 1 calc R . . . .
C031 C 0.7711(6) 0.2889(5) 0.7706(3) 0.0625(19) Uani 1 1 d . . . . .
H031 H 0.811931 0.268307 0.798251 0.075 Uiso 1 1 calc R . . . .
C032 C 0.8812(5) 0.8998(5) 0.7464(3) 0.0605(18) Uani 1 1 d . . . . .
C033 C 1.2142(6) 0.6249(6) 0.7846(3) 0.067(2) Uani 1 1 d . . . . .
H033 H 1.277258 0.617202 0.798003 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8014(6) 0.2391(5) 0.5906(3) 0.0618(18) Uani 1 1 d . . . . .
H034 H 0.867298 0.268353 0.608870 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5249(5) 0.0923(6) 0.8577(3) 0.0663(19) Uani 1 1 d . . . . .
H035 H 0.529010 0.037007 0.876828 0.080 Uiso 1 1 calc R . . . .
C036 C 0.8504(6) 0.9759(6) 0.7299(3) 0.070(2) Uani 1 1 d . . . . .
H036 H 0.877740 1.037422 0.749311 0.084 Uiso 1 1 calc R . . . .
C037 C 0.2449(6) 0.2733(6) 0.6248(3) 0.0628(18) Uani 1 1 d . . . . .
H037 H 0.180086 0.270204 0.607275 0.075 Uiso 1 1 calc R . . . .
N038 N 0.6361(5) 0.7825(6) 1.0036(3) 0.087(2) Uani 1 1 d . . . . .
C039 C 0.7775(6) 0.9622(6) 0.6837(3) 0.076(2) Uani 1 1 d . . . . .
H039 H 0.760187 1.015840 0.668961 0.092 Uiso 1 1 calc R . . . .
C03A C 0.7764(7) 0.1466(6) 0.5668(3) 0.076(2) Uani 1 1 d . . . . .
H03A H 0.825908 0.114121 0.568271 0.091 Uiso 1 1 calc R . . . .
C03B C 0.9926(6) 0.3839(6) 0.7243(3) 0.072(2) Uani 1 1 d . . . . .
H03B H 1.001741 0.348835 0.755915 0.087 Uiso 1 1 calc R . . . .
C03C C 1.0685(6) 0.9806(6) 0.8755(4) 0.071(2) Uani 1 1 d . . . . .
H03C H 1.092695 1.033139 0.902523 0.085 Uiso 1 1 calc R . . . .
C03D C 1.1373(5) 0.8300(6) 0.5907(3) 0.0625(19) Uani 1 1 d . . . . .
H03D H 1.183370 0.854446 0.564753 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1057(6) 0.9006(6) 0.8786(3) 0.070(2) Uani 1 1 d . . . . .
H03E H 1.156716 0.897570 0.906806 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4417(6) 0.1243(6) 0.8596(3) 0.0667(19) Uani 1 1 d . . . . .
H03F H 0.388459 0.090605 0.879564 0.080 Uiso 1 1 calc R . . . .
C03G C 1.0634(6) 0.8265(6) 0.8379(3) 0.067(2) Uani 1 1 d . . . . .
H03G H 1.086581 0.771524 0.840339 0.081 Uiso 1 1 calc R . . . .
C03H C 1.0824(6) 0.6560(6) 0.9647(3) 0.078(2) Uani 1 1 d . . . . .
H03H H 1.022767 0.652970 0.938892 0.117 Uiso 1 1 calc GR . . . .
H03N H 1.140740 0.705934 0.954044 0.117 Uiso 1 1 calc GR . . . .
H03V H 1.071156 0.671945 1.002320 0.117 Uiso 1 1 calc GR . . . .
C03I C 0.5057(6) -0.0258(6) 0.6418(3) 0.076(2) Uani 1 1 d . . . . .
H03I H 0.537211 -0.075212 0.642338 0.091 Uiso 1 1 calc R . . . .
C03J C 0.9972(6) 0.5857(6) 0.5488(3) 0.073(2) Uani 1 1 d . . . . .
H03J H 1.067917 0.607164 0.558890 0.087 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4299(6) 0.6969(3) 0.073(2) Uani 1 1 d . . . . .
H03K H 1.139067 0.427333 0.710477 0.087 Uiso 1 1 calc R . . . .
C03L C 0.6813(7) 0.1003(6) 0.5411(3) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.663631 0.036007 0.525257 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1972(6) 0.3257(6) 0.8348(3) 0.068(2) Uani 1 1 d . . . . .
H03M H 0.145276 0.355124 0.835080 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6365(6) 0.8553(7) 0.9919(3) 0.073(2) Uani 1 1 d . . . . .
C03O C 0.9766(6) 0.8021(6) 0.6219(3) 0.075(2) Uani 1 1 d . . . . .
H03O H 0.910762 0.807639 0.615753 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9546(7) 0.6159(6) 0.5024(4) 0.079(2) Uani 1 1 d . . . . .
H03P H 0.997051 0.658632 0.479866 0.095 Uiso 1 1 calc R . . . .
C03Q C 0.2820(6) 0.3666(7) 0.8111(3) 0.081(2) Uani 1 1 d . . . . .
H03Q H 0.287962 0.425995 0.793961 0.097 Uiso 1 1 calc R . . . .
C03R C 0.8521(6) 0.5867(6) 0.4869(3) 0.071(2) Uani 1 1 d . . . . .
H03R H 0.823363 0.608457 0.454595 0.085 Uiso 1 1 calc R . . . .
C03S C 0.2666(6) 0.1989(7) 0.8584(4) 0.090(3) Uani 1 1 d . . . . .
H03S H 0.261749 0.140043 0.875883 0.108 Uiso 1 1 calc R . . . .
C03T C 1.0618(6) 0.4806(6) 0.6488(3) 0.070(2) Uani 1 1 d . . . . .
H03T H 1.116730 0.513026 0.629611 0.084 Uiso 1 1 calc R . . . .
C03U C 0.5501(6) 0.0589(6) 0.6745(3) 0.073(2) Uani 1 1 d . . . . .
H03U H 0.612253 0.066641 0.696663 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3406(6) 0.6658(6) 0.5942(4) 0.059(2) Uani 1 1 d . . . . .
C03W C 1.0431(5) 0.8398(6) 0.5834(3) 0.074(2) Uani 1 1 d . . . . .
H03W H 1.023136 0.871737 0.552704 0.088 Uiso 1 1 calc R . . . .
C03X C 0.1909(6) 0.2402(7) 0.8582(4) 0.084(3) Uani 1 1 d . . . . .
H03X H 0.132437 0.208227 0.874789 0.101 Uiso 1 1 calc R . . . .
B03Y B 0.8099(7) 0.9097(7) 0.5172(4) 0.065(2) Uani 1 1 d . . . . .
B03Z B 0.8777(7) 0.1543(7) 0.8979(4) 0.069(2) Uani 1 1 d . . . . .
C040 C 0.6406(7) 0.9533(6) 0.9751(4) 0.089(3) Uani 1 1 d . . . . .
H04A H 0.605922 0.949011 0.937521 0.133 Uiso 1 1 calc GR . . . .
H04B H 0.710929 0.992973 0.975819 0.133 Uiso 1 1 calc GR . . . .
H04C H 0.607693 0.983023 1.000766 0.133 Uiso 1 1 calc GR . . . .
B041 B 1.3599(7) 0.8386(7) 0.9071(4) 0.071(2) Uani 1 1 d . . . . .
N042 N 1.2028(10) 1.0006(15) 0.7498(7) 0.218(9) Uani 1 1 d . . . . .
C043 C 1.2653(12) 0.9688(12) 0.7528(5) 0.127(5) Uani 1 1 d . . . . .
C044 C 1.3537(12) 0.9285(10) 0.7572(5) 0.153(5) Uani 1 1 d . . . . .
H04D H 1.356275 0.897297 0.721513 0.230 Uiso 1 1 calc GR . . . .
H04E H 1.345478 0.880793 0.785649 0.230 Uiso 1 1 calc GR . . . .
H04F H 1.416306 0.981296 0.767471 0.230 Uiso 1 1 calc GR . . . .
N045 N 0.9921(9) 1.1970(10) 0.6519(9) 0.250(10) Uani 1 1 d . . . . .
C046 C 1.0562(9) 1.0527(9) 0.6492(7) 0.154(6) Uani 1 1 d . . . . .
H04G H 1.090791 1.054875 0.616174 0.231 Uiso 1 1 calc GR . . . .
H04H H 0.999810 0.992715 0.647219 0.231 Uiso 1 1 calc GR . . . .
H04I H 1.103278 1.054738 0.682334 0.231 Uiso 1 1 calc GR . . . .
C047 C 1.0207(9) 1.1306(11) 0.6520(7) 0.149(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 79.8(2) . . ?
N00C Fe01 N00P 101.4(2) . . ?
N00C Fe01 N00S 79.5(2) . . ?
N00C Fe01 N00X 98.6(2) . . ?
N00N Fe01 N00C 174.6(2) . . ?
N00N Fe01 N00K 95.0(2) . . ?
N00N Fe01 N00P 79.6(2) . . ?
N00N Fe01 N00S 105.7(2) . . ?
N00N Fe01 N00X 80.4(2) . . ?
N00P Fe01 N00K 88.4(2) . . ?
N00P Fe01 N00S 96.2(2) . . ?
N00P Fe01 N00X 160.0(2) . . ?
N00S Fe01 N00K 159.3(2) . . ?
N00X Fe01 N00K 94.9(2) . . ?
N00X Fe01 N00S 87.8(2) . . ?
N00M Fe02 N00L 87.0(2) . . ?
N00M Fe02 N00Y 94.9(2) . . ?
N00U Fe02 N00L 104.3(3) . . ?
N00U Fe02 N00M 79.3(3) . . ?
N00U Fe02 N00Y 95.7(2) . . ?
N00U Fe02 N00Z 80.7(3) . . ?
N00U Fe02 N012 174.8(2) . . ?
N00Y Fe02 N00L 159.9(3) . . ?
N00Z Fe02 N00L 96.5(2) . . ?
N00Z Fe02 N00M 160.0(3) . . ?
N00Z Fe02 N00Y 88.5(2) . . ?
N012 Fe02 N00L 80.7(2) . . ?
N012 Fe02 N00M 99.6(2) . . ?
N012 Fe02 N00Y 79.3(2) . . ?
N012 Fe02 N00Z 100.4(2) . . ?
N00O Fe03 N00Q 150.8(3) . . ?
N00O Fe03 N00W 123.7(2) . . ?
N00O Fe03 N011 77.6(2) . . ?
N00O Fe03 N013 72.2(2) . . ?
N00O Fe03 N014 85.1(2) . . ?
N00Q Fe03 N00W 77.7(2) . . ?
N00Q Fe03 N011 120.4(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.7(2) . . ?
N00W Fe03 N013 91.5(2) . . ?
N00W Fe03 N014 150.3(2) . . ?
N011 Fe03 N00W 102.0(2) . . ?
N011 Fe03 N013 149.5(2) . . ?
N011 Fe03 N014 90.5(2) . . ?
N013 Fe03 N014 90.9(2) . . ?
C01C N00C Fe01 119.6(4) . . ?
C01C N00C C01E 120.3(6) . . ?
C01E N00C Fe01 120.2(4) . . ?
C019 N00K Fe01 126.3(5) . . ?
C01J N00K Fe01 114.9(4) . . ?
C01J N00K C019 118.7(6) . . ?
N00W N00L Fe02 136.9(5) . . ?
N00W N00L C01F 107.9(6) . . ?
C01F N00L Fe02 113.5(5) . . ?
C02L N00M Fe02 113.8(5) . . ?
C02X N00M Fe02 126.7(5) . . ?
C02X N00M C02L 119.2(6) . . ?
C01B N00N Fe01 118.1(5) . . ?
C01G N00N Fe01 119.8(5) . . ?
C01G N00N C01B 121.2(6) . . ?
C023 N00O Fe03 121.8(5) . . ?
C023 N00O C02E 119.0(6) . . ?
C02E N00O Fe03 116.9(4) . . ?
N00V N00P Fe01 138.4(4) . . ?
C01A N00P Fe01 117.9(5) . . ?
C01A N00P N00V 103.0(6) . . ?
C01Q N00Q Fe03 116.0(5) . . ?
C01Q N00Q C032 119.9(6) . . ?
C032 N00Q Fe03 121.6(5) . . ?
C01K N00R C01H 117.0(6) . . ?
N011 N00S Fe01 139.0(4) . . ?
C01D N00S Fe01 113.2(4) . . ?
C01D N00S N011 105.8(5) . . ?
N00Z N00T C028 112.7(6) . . ?
C021 N00U Fe02 117.5(5) . . ?
C02R N00U Fe02 121.6(5) . . ?
C02R N00U C021 119.6(6) . . ?
N00P N00V C01M 111.1(6) . . ?
N00L N00W Fe03 141.7(4) . . ?
N00L N00W C01W 106.2(6) . . ?
C01W N00W Fe03 111.9(5) . . ?
C01Y N00X Fe01 114.7(5) . . ?
C02G N00X Fe01 127.3(5) . . ?
C02G N00X C01Y 118.0(7) . . ?
C02K N00Y Fe02 115.2(4) . . ?
C034 N00Y Fe02 127.3(5) . . ?
C034 N00Y C02K 117.4(6) . . ?
N00T N00Z Fe02 138.4(5) . . ?
N00T N00Z C01X 103.7(6) . . ?
C01X N00Z Fe02 117.6(5) . . ?
C026 N010 C018 119.3(6) . . ?
N00S N011 Fe03 138.7(4) . . ?
N00S N011 C02M 106.1(6) . . ?
C02M N011 Fe03 113.7(4) . . ?
C01S N012 Fe02 121.1(5) . . ?
C01S N012 C02F 120.5(6) . . ?
C02F N012 Fe02 118.3(5) . . ?
C02V N013 Fe03 117.9(5) . . ?
C02V N013 C03O 114.5(6) . . ?
C03O N013 Fe03 127.6(5) . . ?
C02Q N014 Fe03 115.2(5) . . ?
C03G N014 Fe03 128.7(5) . . ?
C03G N014 C02Q 115.3(7) . . ?
C01T N016 C03U 117.8(7) . . ?
N010 C018 C028 117.2(6) . . ?
N010 C018 C02S 122.5(6) . . ?
C02S C018 C028 120.2(6) . . ?
C01V C019 N00K 120.6(7) . . ?
N00P C01A C01B 112.2(6) . . ?
N00P C01A C01P 113.2(6) . . ?
C01P C01A C01B 134.6(6) . . ?
N00N C01B C01A 111.0(6) . . ?
N00N C01B C01N 118.7(7) . . ?
C01N C01B C01A 130.2(7) . . ?
N00C C01C C01J 112.1(6) . . ?
N00C C01C C01R 121.5(6) . . ?
C01R C01C C01J 126.4(6) . . ?
N00S C01D C01E 114.9(6) . . ?
N00S C01D C02B 113.8(6) . . ?
C02B C01D C01E 131.3(6) . . ?
N00C C01E C01D 110.8(6) . . ?
N00C C01E C01Z 120.2(6) . . ?
C01Z C01E C01D 129.0(6) . . ?
N00L C01F C02F 113.8(6) . . ?
C024 C01F N00L 111.4(7) . . ?
C024 C01F C02F 134.9(7) . . ?
N00N C01G C01U 121.0(7) . . ?
N00N C01G C01Y 110.9(6) . . ?
C01U C01G C01Y 127.9(7) . . ?
N00R C01H C01T 115.2(6) . . ?
N00R C01H C025 123.5(6) . . ?
C025 C01H C01T 121.3(7) . . ?
C029 N01I C03Q 117.8(7) . . ?
N00K C01J C01C 113.2(6) . . ?
N00K C01J C01O 122.4(6) . . ?
C01O C01J C01C 124.3(6) . . ?
N00R C01K C01M 116.3(6) . . ?
N00R C01K C02I 123.0(7) . . ?
C02I C01K C01M 120.6(6) . . ?
N015 C01L C03H 178.6(8) . . ?
N00V C01M C01K 120.3(6) . . ?
C01P C01M N00V 107.7(7) . . ?
C01P C01M C01K 131.9(7) . . ?
C02A C01N C01B 119.3(7) . . ?
C02P C01O C01J 118.7(7) . . ?
C01M C01P C01A 104.9(6) . . ?
N00Q C01Q C01W 113.7(6) . . ?
N00Q C01Q C02U 120.6(7) . . ?
C02U C01Q C01W 125.6(7) . . ?
C01C C01R C022 118.6(6) . . ?
N012 C01S C02K 111.8(6) . . ?
N012 C01S C02T 123.0(7) . . ?
C02T C01S C02K 125.3(7) . . ?
N016 C01T C01H 116.2(7) . . ?
N016 C01T C020 123.4(7) . . ?
C020 C01T C01H 120.4(7) . . ?
C01G C01U C02A 119.5(7) . . ?
C019 C01V C02P 120.9(7) . . ?
N00W C01W C01Q 118.9(7) . . ?
N00W C01W C024 110.9(6) . . ?
C024 C01W C01Q 130.1(6) . . ?
N00Z C01X C021 111.5(7) . . ?
N00Z C01X C031 112.6(7) . . ?
C031 C01X C021 135.9(7) . . ?
N00X C01Y C01G 113.7(6) . . ?
N00X C01Y C02J 121.7(7) . . ?
C02J C01Y C01G 124.6(7) . . ?
C022 C01Z C01E 120.5(6) . . ?
C027 C020 C01T 118.8(7) . . ?
N00U C021 C01X 111.4(6) . . ?
C03B C021 N00U 119.4(7) . . ?
C03B C021 C01X 128.9(7) . . ?
C01Z C022 C01R 118.9(6) . . ?
N00O C023 C02V 113.8(6) . . ?
N00O C023 C02Z 122.2(7) . . ?
C02Z C023 C02V 124.0(7) . . ?
C01F C024 C01W 103.5(6) . . ?
C01H C025 C037 118.2(7) . . ?
N010 C026 C029 117.7(7) . . ?
N010 C026 C03F 120.5(6) . . ?
C03F C026 C029 121.8(7) . . ?
C020 C027 C03I 117.1(8) . . ?
N00T C028 C018 121.5(6) . . ?
N00T C028 C031 105.8(6) . . ?
C031 C028 C018 132.7(6) . . ?
N01I C029 C026 115.8(7) . . ?
N01I C029 C03S 121.1(7) . . ?
C03S C029 C026 123.1(7) . . ?
C01N C02A C01U 120.3(7) . . ?
C02M C02B C01D 102.2(6) . . ?
C02H C02C C02T 120.3(8) . . ?
C02O C02D C02G 118.4(7) . . ?
N00O C02E C02M 113.2(6) . . ?
N00O C02E C030 120.8(7) . . ?
C030 C02E C02M 126.0(7) . . ?
N012 C02F C01F 112.2(6) . . ?
N012 C02F C02H 118.9(7) . . ?
C02H C02F C01F 128.9(7) . . ?
N00X C02G C02D 122.0(7) . . ?
C02C C02H C02F 120.1(7) . . ?
C01K C02I C037 120.0(7) . . ?
C02O C02J C01Y 119.6(7) . . ?
N00Y C02K C01S 112.4(6) . . ?
C02Y C02K N00Y 121.6(7) . . ?
C02Y C02K C01S 125.9(7) . . ?
N00M C02L C02R 113.4(6) . . ?
N00M C02L C03J 120.3(7) . . ?
C03J C02L C02R 126.2(7) . . ?
N011 C02M C02E 116.1(7) . . ?
C02B C02M N011 112.0(6) . . ?
C02B C02M C02E 131.9(6) . . ?
C02V C02N C03D 118.5(7) . . ?
C02D C02O C02J 120.3(7) . . ?
C01V C02P C01O 118.6(7) . . ?
N014 C02Q C02W 122.8(8) . . ?
N014 C02Q C032 114.5(7) . . ?
C02W C02Q C032 122.6(7) . . ?
N00U C02R C02L 110.7(6) . . ?
N00U C02R C03T 124.6(7) . . ?
C03T C02R C02L 124.6(7) . . ?
C035 C02S C018 117.6(6) . . ?
C01S C02T C02C 116.9(8) . . ?
C039 C02U C01Q 119.4(8) . . ?
N013 C02V C023 111.9(6) . . ?
N013 C02V C02N 124.7(7) . . ?
C02N C02V C023 123.4(6) . . ?
C02Q C02W C03C 120.3(7) . . ?
N00M C02X C03R 123.2(8) . . ?
C02K C02Y C03L 120.7(8) . . ?
C033 C02Z C023 118.6(7) . . ?
C033 C030 C02E 119.4(8) . . ?
C01X C031 C028 105.2(6) . . ?
N00Q C032 C02Q 113.3(6) . . ?
C036 C032 N00Q 121.5(8) . . ?
C036 C032 C02Q 125.1(7) . . ?
C030 C033 C02Z 120.0(7) . . ?
N00Y C034 C03A 121.6(7) . . ?
C03F C035 C02S 120.3(7) . . ?
C032 C036 C039 118.9(8) . . ?
C02I C037 C025 118.3(7) . . ?
C02U C039 C036 119.3(8) . . ?
C03L C03A C034 121.4(7) . . ?
C021 C03B C03K 119.8(8) . . ?
C02W C03C C03E 118.7(8) . . ?
C03W C03D C02N 119.4(6) . . ?
C03G C03E C03C 116.1(8) . . ?
C035 C03F C026 119.6(7) . . ?
N014 C03G C03E 126.7(7) . . ?
C03U C03I C027 120.8(8) . . ?
C03P C03J C02L 117.9(8) . . ?
C03B C03K C03T 121.1(8) . . ?
C03A C03L C02Y 117.1(8) . . ?
C03Q C03M C03X 116.0(7) . . ?
N038 C03N C040 177.7(9) . . ?
N013 C03O C03W 123.9(7) . . ?
C03J C03P C03R 122.4(8) . . ?
C03M C03Q N01I 124.4(8) . . ?
C03P C03R C02X 117.0(8) . . ?
C03X C03S C029 118.9(8) . . ?
C02R C03T C03K 115.3(7) . . ?
N016 C03U C03I 122.1(8) . . ?
F006 B03V F00I 105.0(6) . . ?
F007 B03V F006 111.7(6) . . ?
F007 B03V F00I 109.3(7) . . ?
F00B B03V F006 112.5(7) . . ?
F00B B03V F007 111.1(6) . . ?
F00B B03V F00I 106.9(6) . . ?
C03D C03W C03O 119.0(7) . . ?
C03M C03X C03S 121.7(7) . . ?
F005 B03Y F004 109.4(7) . . ?
F005 B03Y F008 108.8(6) . . ?
F005 B03Y F00A 111.6(7) . . ?
F008 B03Y F004 106.9(6) . . ?
F00A B03Y F004 109.8(6) . . ?
F00A B03Y F008 110.2(7) . . ?
F009 B03Z F00H 109.8(7) . . ?
F00E B03Z F009 108.3(7) . . ?
F00E B03Z F00G 112.1(7) . . ?
F00E B03Z F00H 109.1(8) . . ?
F00G B03Z F009 109.8(8) . . ?
F00G B03Z F00H 107.7(7) . . ?
F00F B041 F00D 112.0(8) . . ?
F00F B041 F017 109.7(7) . . ?
F00J B041 F00D 110.6(7) . . ?
F00J B041 F00F 111.4(7) . . ?
F00J B041 F017 106.3(8) . . ?
F017 B041 F00D 106.5(7) . . ?
N042 C043 C044 178.1(18) . . ?
N045 C047 C046 177(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 1.900(6) . ?
Fe01 N00K 2.022(5) . ?
Fe01 N00N 1.896(6) . ?
Fe01 N00P 1.945(6) . ?
Fe01 N00S 2.020(5) . ?
Fe01 N00X 1.980(6) . ?
Fe02 N00L 2.008(6) . ?
Fe02 N00M 1.983(6) . ?
Fe02 N00U 1.889(6) . ?
Fe02 N00Y 2.000(6) . ?
Fe02 N00Z 1.961(6) . ?
Fe02 N012 1.898(6) . ?
Fe03 N00O 2.104(6) . ?
Fe03 N00Q 2.115(6) . ?
Fe03 N00W 2.143(6) . ?
Fe03 N011 2.136(6) . ?
Fe03 N013 2.246(6) . ?
Fe03 N014 2.317(7) . ?
F004 B03Y 1.414(9) . ?
F005 B03Y 1.372(10) . ?
F006 B03V 1.393(10) . ?
F007 B03V 1.369(9) . ?
F008 B03Y 1.404(10) . ?
F009 B03Z 1.391(10) . ?
F00A B03Y 1.378(10) . ?
F00B B03V 1.361(8) . ?
N00C C01C 1.356(9) . ?
N00C C01E 1.356(8) . ?
F00D B041 1.399(9) . ?
F00E B03Z 1.373(10) . ?
F00F B041 1.372(11) . ?
F00G B03Z 1.387(10) . ?
F00H B03Z 1.399(10) . ?
F00I B03V 1.418(9) . ?
F00J B041 1.367(10) . ?
N00K C019 1.375(8) . ?
N00K C01J 1.347(9) . ?
N00L N00W 1.363(8) . ?
N00L C01F 1.371(9) . ?
N00M C02L 1.374(9) . ?
N00M C02X 1.337(9) . ?
N00N C01B 1.392(8) . ?
N00N C01G 1.350(9) . ?
N00O C023 1.348(9) . ?
N00O C02E 1.371(9) . ?
N00P N00V 1.378(8) . ?
N00P C01A 1.345(8) . ?
N00Q C01Q 1.345(9) . ?
N00Q C032 1.377(10) . ?
N00R C01H 1.357(9) . ?
N00R C01K 1.353(8) . ?
N00S N011 1.379(8) . ?
N00S C01D 1.352(8) . ?
N00T N00Z 1.346(8) . ?
N00T C028 1.361(8) . ?
N00U C021 1.415(9) . ?
N00U C02R 1.306(9) . ?
N00V C01M 1.379(8) . ?
N00W C01W 1.371(8) . ?
N00X C01Y 1.362(8) . ?
N00X C02G 1.351(9) . ?
N00Y C02K 1.377(9) . ?
N00Y C034 1.371(8) . ?
N00Z C01X 1.353(9) . ?
N010 C018 1.362(8) . ?
N010 C026 1.361(9) . ?
N011 C02M 1.390(8) . ?
N012 C01S 1.333(9) . ?
N012 C02F 1.382(8) . ?
N013 C02V 1.365(8) . ?
N013 C03O 1.370(9) . ?
N014 C02Q 1.362(9) . ?
N014 C03G 1.343(9) . ?
N015 C01L 1.133(9) . ?
N016 C01T 1.334(9) . ?
N016 C03U 1.357(9) . ?
F017 B041 1.383(11) . ?
C018 C028 1.439(9) . ?
C018 C02S 1.400(9) . ?
C019 C01V 1.373(10) . ?
C01A C01B 1.451(10) . ?
C01A C01P 1.395(9) . ?
C01B C01N 1.402(9) . ?
C01C C01J 1.476(9) . ?
C01C C01R 1.382(10) . ?
C01D C01E 1.448(9) . ?
C01D C02B 1.375(9) . ?
C01E C01Z 1.391(9) . ?
C01F C024 1.356(10) . ?
C01F C02F 1.445(10) . ?
C01G C01U 1.369(9) . ?
C01G C01Y 1.469(10) . ?
C01H C01T 1.521(9) . ?
C01H C025 1.372(10) . ?
N01I C029 1.329(10) . ?
N01I C03Q 1.363(9) . ?
C01J C01O 1.394(9) . ?
C01K C01M 1.483(10) . ?
C01K C02I 1.367(9) . ?
C01L C03H 1.470(11) . ?
C01M C01P 1.352(9) . ?
C01N C02A 1.389(11) . ?
C01O C02P 1.388(9) . ?
C01Q C01W 1.454(10) . ?
C01Q C02U 1.394(9) . ?
C01R C022 1.414(9) . ?
C01S C02K 1.467(10) . ?
C01S C02T 1.396(10) . ?
C01T C020 1.418(10) . ?
C01U C02A 1.390(10) . ?
C01V C02P 1.387(10) . ?
C01W C024 1.403(10) . ?
C01X C021 1.481(10) . ?
C01X C031 1.366(10) . ?
C01Y C02J 1.401(10) . ?
C01Z C022 1.373(9) . ?
C020 C027 1.394(10) . ?
C021 C03B 1.374(10) . ?
C023 C02V 1.506(10) . ?
C023 C02Z 1.390(10) . ?
C025 C037 1.416(10) . ?
C026 C029 1.478(9) . ?
C026 C03F 1.403(10) . ?
C027 C03I 1.402(10) . ?
C028 C031 1.393(10) . ?
C029 C03S 1.379(10) . ?
C02B C02M 1.366(10) . ?
C02C C02H 1.384(11) . ?
C02C C02T 1.406(11) . ?
C02D C02G 1.435(10) . ?
C02D C02O 1.354(10) . ?
C02E C02M 1.476(10) . ?
C02E C030 1.399(9) . ?
C02F C02H 1.403(10) . ?
C02I C037 1.371(10) . ?
C02J C02O 1.375(10) . ?
C02K C02Y 1.375(10) . ?
C02L C02R 1.451(10) . ?
C02L C03J 1.420(10) . ?
C02N C02V 1.385(10) . ?
C02N C03D 1.385(10) . ?
C02Q C02W 1.382(10) . ?
C02Q C032 1.497(11) . ?
C02R C03T 1.401(10) . ?
C02S C035 1.392(10) . ?
C02U C039 1.385(11) . ?
C02W C03C 1.382(10) . ?
C02X C03R 1.393(10) . ?
C02Y C03L 1.399(10) . ?
C02Z C033 1.389(11) . ?
C030 C033 1.373(10) . ?
C032 C036 1.356(10) . ?
C034 C03A 1.377(11) . ?
C035 C03F 1.387(9) . ?
C036 C039 1.404(11) . ?
N038 C03N 1.099(10) . ?
C03A C03L 1.374(11) . ?
C03B C03K 1.387(11) . ?
C03C C03E 1.411(10) . ?
C03D C03W 1.367(9) . ?
C03E C03G 1.387(11) . ?
C03I C03U 1.386(11) . ?
C03J C03P 1.365(11) . ?
C03K C03T 1.419(11) . ?
C03M C03Q 1.358(11) . ?
C03M C03X 1.360(11) . ?
C03N C040 1.475(12) . ?
C03O C03W 1.397(10) . ?
C03P C03R 1.380(11) . ?
C03S C03X 1.370(11) . ?
N042 C043 1.10(2) . ?
C043 C044 1.521(19) . ?
N045 C047 1.150(16) . ?
C046 C047 1.370(16) . ?
