#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709897.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_7709897
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 0.906
_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  0.4197
_diffrn_reflns_av_unetI/netI     1.2648
_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            142870
_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         1.820
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0082(8)
_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   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.3918
_refine_ls_R_factor_gt           0.0922
_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)+(0.1711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7242
_reflns_number_total             17708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_10ns_CCDC1
_cod_original_formula_sum        'C100 H74 B4 F16 Fe2.90 N28'
_cod_database_code               7709897
_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 0.66582(7) 0.58196(7) 0.85161(4) 0.0542(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75267(7) 0.42038(8) 0.62474(4) 0.0570(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90287(8) 0.69621(8) 0.73381(4) 0.0510(3) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9511(3) 0.56825(17) 0.0743(12) Uani 1 1 d . . . . .
F005 F 0.8321(3) 0.9749(3) 0.47747(16) 0.0750(12) Uani 1 1 d . . . . .
F006 F 0.3847(4) 0.7311(4) 0.6392(2) 0.0873(14) Uani 1 1 d . . . . .
F007 F 0.2793(4) 0.7004(4) 0.55764(18) 0.0894(15) Uani 1 1 d . . . . .
F008 F 0.7069(3) 0.8880(3) 0.52385(19) 0.0836(13) Uani 1 1 d . . . . .
F009 F 0.8317(4) 0.1064(4) 0.8471(2) 0.0992(16) Uani 1 1 d . . . . .
F00A F 0.8296(4) 0.8251(4) 0.5039(2) 0.0925(15) Uani 1 1 d . . . . .
F00B F 0.4110(4) 0.6413(4) 0.56717(19) 0.0954(16) Uani 1 1 d . . . . .
N00C N 0.6638(4) 0.4686(4) 0.8891(2) 0.0564(14) Uani 1 1 d . . . . .
F00D F 1.4255(4) 0.8237(4) 0.8713(2) 0.0992(17) Uani 1 1 d . . . . .
F00E F 0.9436(4) 0.1087(4) 0.9207(2) 0.1016(17) Uani 1 1 d . . . . .
F00F F 1.2705(4) 0.7655(4) 0.9001(3) 0.1051(18) Uani 1 1 d . . . . .
F00G F 0.8047(4) 0.1541(4) 0.9323(2) 0.1060(17) Uani 1 1 d . . . . .
F00H F 0.9295(4) 0.2506(4) 0.8906(2) 0.0957(15) Uani 1 1 d . . . . .
F00I F 0.2822(4) 0.5827(4) 0.6167(2) 0.0918(14) Uani 1 1 d . . . . .
F00J F 1.3456(4) 0.9264(3) 0.9005(2) 0.0925(15) Uani 1 1 d . . . . .
N00K N 0.5421(4) 0.5639(4) 0.8894(2) 0.0604(15) Uani 1 1 d . . . . .
N00L N 0.7246(5) 0.5436(4) 0.6458(2) 0.0604(15) Uani 1 1 d . . . . .
N00M N 0.8299(4) 0.4925(4) 0.5682(2) 0.0598(15) Uani 1 1 d . . . . .
N00N N 0.6582(4) 0.6961(4) 0.8184(2) 0.0574(14) Uani 1 1 d . . . . .
N00O N 1.0316(5) 0.6498(5) 0.7459(2) 0.0663(17) Uani 1 1 d . . . . .
N00P N 0.5781(4) 0.5289(4) 0.7828(2) 0.0590(15) Uani 1 1 d . . . . .
N00Q N 0.8358(5) 0.8075(5) 0.7230(3) 0.0669(17) Uani 1 1 d . . . . .
N00R N 0.4371(4) 0.2850(4) 0.6761(2) 0.0533(14) Uani 1 1 d . . . . .
N00S N 0.7899(4) 0.5576(4) 0.8278(2) 0.0563(14) Uani 1 1 d . . . . .
N00T N 0.6429(4) 0.3147(4) 0.7194(2) 0.0589(15) Uani 1 1 d . . . . .
H00T H 0.581232 0.313847 0.707616 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8860(4) 0.4382(5) 0.6574(3) 0.0631(15) Uani 1 1 d . . . . .
N00V N 0.5255(4) 0.4390(4) 0.7579(2) 0.0564(14) Uani 1 1 d . . . . .
H00V H 0.531347 0.383957 0.769728 0.068 Uiso 1 1 calc R . . . .
N00W N 0.7762(4) 0.6302(5) 0.6726(2) 0.0605(15) Uani 1 1 d . . . . .
N00X N 0.7553(4) 0.6792(4) 0.9074(2) 0.0564(14) Uani 1 1 d . . . . .
N00Y N 0.7343(4) 0.2899(4) 0.5884(2) 0.0599(15) Uani 1 1 d . . . . .
N00Z N 0.7244(4) 0.3583(4) 0.6940(2) 0.0588(15) Uani 1 1 d . . . . .
N010 N 0.5130(4) 0.2550(4) 0.8032(2) 0.0599(15) Uani 1 1 d . . . . .
N011 N 0.8706(4) 0.6024(4) 0.8008(2) 0.0580(14) Uani 1 1 d . . . . .
N012 N 0.6203(4) 0.3929(4) 0.5875(2) 0.0521(13) Uani 1 1 d . . . . .
N013 N 1.0010(4) 0.7578(5) 0.6684(3) 0.0715(18) Uani 1 1 d . . . . .
N014 N 0.9928(5) 0.8252(5) 0.7947(3) 0.0692(17) Uani 1 1 d . . . . .
N015 N 1.1163(5) 0.4906(6) 0.9601(3) 0.0737(18) Uani 1 1 d . . . . .
N016 N 0.5087(5) 0.1324(5) 0.6756(3) 0.0680(16) Uani 1 1 d . . . . .
F017 F 1.4065(4) 0.8399(5) 0.9603(2) 0.1100(18) Uani 1 1 d . . . . .
C018 C 0.5911(5) 0.2204(5) 0.7999(3) 0.0521(16) Uani 1 1 d . . . . .
C019 C 0.4842(5) 0.6236(5) 0.8882(3) 0.0590(18) Uani 1 1 d . . . . .
H019 H 0.506244 0.684081 0.871813 0.071 Uiso 1 1 calc R . . . .
C01A C 0.5428(5) 0.5889(5) 0.7523(3) 0.0545(17) Uani 1 1 d . . . . .
C01B C 0.5897(5) 0.6897(5) 0.7721(3) 0.0548(17) Uani 1 1 d . . . . .
C01C C 0.5842(5) 0.4242(5) 0.9179(3) 0.0515(16) Uani 1 1 d . . . . .
C01D C 0.8173(5) 0.4884(5) 0.8562(3) 0.0551(17) Uani 1 1 d . . . . .
C01E C 0.7417(5) 0.4304(5) 0.8874(3) 0.0542(17) Uani 1 1 d . . . . .
C01F C 0.6393(5) 0.5538(5) 0.6164(3) 0.0551(17) Uani 1 1 d . . . . .
C01G C 0.7079(5) 0.7827(5) 0.8458(3) 0.0579(18) Uani 1 1 d . . . . .
C01H C 0.3769(5) 0.2023(5) 0.6467(3) 0.0562(17) Uani 1 1 d . . . . .
N01I N 0.3580(5) 0.3278(5) 0.8099(3) 0.0755(19) Uani 1 1 d . . . . .
C01J C 0.5124(5) 0.4795(5) 0.9159(3) 0.0576(18) Uani 1 1 d . . . . .
C01K C 0.3980(5) 0.3594(5) 0.6793(3) 0.0531(16) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5624(6) 0.9639(3) 0.0628(19) Uani 1 1 d . . . . .
C01M C 0.4625(5) 0.4469(6) 0.7121(3) 0.061(2) Uani 1 1 d . . . . .
C01N C 0.5701(5) 0.7719(5) 0.7540(3) 0.0577(18) Uani 1 1 d . . . . .
H01N H 0.521817 0.767622 0.722822 0.069 Uiso 1 1 calc R . . . .
C01O C 0.4226(5) 0.4509(6) 0.9396(3) 0.0643(19) Uani 1 1 d . . . . .
H01O H 0.402540 0.391532 0.957261 0.077 Uiso 1 1 calc R . . . .
C01P C 0.4707(5) 0.5418(5) 0.7082(3) 0.0543(16) Uani 1 1 d . . . . .
H01P H 0.435333 0.570060 0.681547 0.065 Uiso 1 1 calc R . . . .
C01Q C 0.7620(6) 0.7940(6) 0.6791(3) 0.065(2) Uani 1 1 d . . . . .
C01R C 0.5816(5) 0.3420(5) 0.9451(2) 0.0527(16) Uani 1 1 d . . . . .
H01R H 0.526305 0.312213 0.964633 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5757(5) 0.3090(6) 0.5596(3) 0.0611(18) Uani 1 1 d . . . . .
C01T C 0.4213(6) 0.1190(5) 0.6432(3) 0.0602(18) Uani 1 1 d . . . . .
C01U C 0.6918(5) 0.8670(6) 0.8281(3) 0.0605(19) Uani 1 1 d . . . . .
H01U H 0.727648 0.927618 0.846962 0.073 Uiso 1 1 calc R . . . .
C01V C 0.3924(6) 0.5982(5) 0.9105(3) 0.0627(19) Uani 1 1 d . . . . .
H01V H 0.351121 0.639438 0.907737 0.075 Uiso 1 1 calc R . . . .
C01W C 0.7232(6) 0.6926(5) 0.6576(3) 0.0579(18) Uani 1 1 d . . . . .
C01X C 0.8030(6) 0.3443(6) 0.7260(3) 0.066(2) Uani 1 1 d . . . . .
C01Y C 0.7698(5) 0.7709(5) 0.8961(3) 0.0549(17) Uani 1 1 d . . . . .
C01Z C 0.7403(5) 0.3477(5) 0.9160(3) 0.0549(17) Uani 1 1 d . . . . .
H01Z H 0.795106 0.322233 0.916155 0.066 Uiso 1 1 calc R . . . .
C020 C 0.3729(6) 0.0365(6) 0.6084(3) 0.067(2) Uani 1 1 d . . . . .
H020 H 0.311973 0.031440 0.585724 0.080 Uiso 1 1 calc R . . . .
C021 C 0.9007(5) 0.3906(6) 0.7054(3) 0.0633(19) Uani 1 1 d . . . . .
C022 C 0.6593(5) 0.3025(5) 0.9442(3) 0.0556(17) Uani 1 1 d . . . . .
H022 H 0.657510 0.245043 0.962554 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6894(5) 0.7212(3) 0.0609(19) Uani 1 1 d . . . . .
C024 C 0.6361(5) 0.6459(5) 0.6237(3) 0.0579(18) Uani 1 1 d . . . . .
H024 H 0.585268 0.672156 0.608752 0.069 Uiso 1 1 calc R . . . .
C025 C 0.2813(6) 0.1926(6) 0.6215(3) 0.065(2) Uani 1 1 d . . . . .
H025 H 0.241291 0.133179 0.602691 0.078 Uiso 1 1 calc R . . . .
C026 C 0.4368(6) 0.2058(6) 0.8313(3) 0.0613(18) Uani 1 1 d . . . . .
C027 C 0.4162(6) -0.0382(6) 0.6077(3) 0.067(2) Uani 1 1 d . . . . .
H027 H 0.385376 -0.095422 0.584611 0.081 Uiso 1 1 calc R . . . .
C028 C 0.6689(5) 0.2719(5) 0.7657(3) 0.0550(17) Uani 1 1 d . . . . .
C029 C 0.3516(6) 0.2460(6) 0.8323(3) 0.0650(19) Uani 1 1 d . . . . .
C02A C 0.6209(5) 0.8611(5) 0.7813(3) 0.0607(18) Uani 1 1 d . . . . .
H02A H 0.608042 0.918102 0.768601 0.073 Uiso 1 1 calc R . . . .
C02B C 0.9117(5) 0.4867(5) 0.8499(3) 0.0542(17) Uani 1 1 d . . . . .
H02B H 0.946908 0.445462 0.865909 0.065 Uiso 1 1 calc R . . . .
C02C C 0.4297(6) 0.3573(7) 0.5328(3) 0.074(2) Uani 1 1 d . . . . .
H02C H 0.364213 0.345285 0.513643 0.089 Uiso 1 1 calc R . . . .
C02D C 0.8764(5) 0.7369(6) 0.9893(3) 0.0586(18) Uani 1 1 d . . . . .
H02D H 0.913370 0.722408 1.021184 0.070 Uiso 1 1 calc R . . . .
C02E C 1.0404(5) 0.5980(6) 0.7906(3) 0.0601(19) Uani 1 1 d . . . . .
C02F C 0.5758(5) 0.4650(6) 0.5875(3) 0.0602(18) Uani 1 1 d . . . . .
C02G C 0.8047(5) 0.6603(6) 0.9552(3) 0.0631(19) Uani 1 1 d . . . . .
H02G H 0.791273 0.595533 0.965864 0.076 Uiso 1 1 calc R . . . .
C02H C 0.4780(6) 0.4454(6) 0.5597(3) 0.065(2) Uani 1 1 d . . . . .
H02H H 0.445291 0.493938 0.559613 0.078 Uiso 1 1 calc R . . . .
C02I C 0.3054(5) 0.3565(5) 0.6541(3) 0.0619(19) Uani 1 1 d . . . . .
H02I H 0.282750 0.411606 0.656871 0.074 Uiso 1 1 calc R . . . .
C02J C 0.8405(5) 0.8502(5) 0.9288(3) 0.0597(18) Uani 1 1 d . . . . .
H02J H 0.852047 0.914940 0.918280 0.072 Uiso 1 1 calc R . . . .
C02K C 0.6389(6) 0.2452(5) 0.5611(3) 0.0608(19) Uani 1 1 d . . . . .
C02L C 0.9334(6) 0.5230(6) 0.5804(3) 0.065(2) Uani 1 1 d . . . . .
C02M C 0.9429(5) 0.5579(6) 0.8153(3) 0.0616(19) Uani 1 1 d . . . . .
C02N C 1.1652(5) 0.7838(5) 0.6368(3) 0.0619(19) Uani 1 1 d . . . . .
H02N H 1.230318 0.776504 0.643273 0.074 Uiso 1 1 calc R . . . .
C02O C 0.8916(5) 0.8293(5) 0.9765(3) 0.0611(18) Uani 1 1 d . . . . .
H02O H 0.937361 0.880304 1.000026 0.073 Uiso 1 1 calc R . . . .
C02P C 0.3633(5) 0.5128(6) 0.9363(3) 0.067(2) Uani 1 1 d . . . . .
H02P H 0.301860 0.495578 0.952172 0.081 Uiso 1 1 calc R . . . .
C02Q C 0.9593(6) 0.9034(5) 0.7932(3) 0.066(2) Uani 1 1 d . . . . .
C02R C 0.9640(5) 0.4811(6) 0.6314(3) 0.0619(19) Uani 1 1 d . . . . .
C02S C 0.6023(5) 0.1416(6) 0.8277(3) 0.0630(19) Uani 1 1 d . . . . .
H02S H 0.660275 0.121358 0.826106 0.076 Uiso 1 1 calc R . . . .
C02T C 0.4763(6) 0.2847(6) 0.5335(3) 0.074(2) Uani 1 1 d . . . . .
H02T H 0.442315 0.221761 0.516941 0.089 Uiso 1 1 calc R . . . .
C02U C 0.7319(6) 0.8699(5) 0.6594(3) 0.0631(19) Uani 1 1 d . . . . .
H02U H 0.679884 0.858998 0.629415 0.076 Uiso 1 1 calc R . . . .
C02V C 1.0948(6) 0.7483(5) 0.6723(3) 0.0643(19) Uani 1 1 d . . . . .
C02W C 0.9954(6) 0.9812(6) 0.8319(3) 0.070(2) Uani 1 1 d . . . . .
H02W H 0.969988 1.034813 0.829150 0.084 Uiso 1 1 calc R . . . .
C02X C 0.7934(6) 0.5245(5) 0.5210(3) 0.0644(19) Uani 1 1 d . . . . .
H02X H 0.722739 0.502119 0.510556 0.077 Uiso 1 1 calc R . . . .
C02Y C 0.6107(6) 0.1520(6) 0.5384(3) 0.069(2) Uani 1 1 d . . . . .
H02Y H 0.544279 0.122230 0.520946 0.083 Uiso 1 1 calc R . . . .
C02Z C 1.2061(6) 0.6783(6) 0.7390(3) 0.068(2) Uani 1 1 d . . . . .
H02Z H 1.262902 0.707073 0.720363 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1304(5) 0.5842(6) 0.8113(3) 0.068(2) Uani 1 1 d . . . . .
H030 H 1.134786 0.548100 0.843074 0.081 Uiso 1 1 calc R . . . .
C031 C 0.7706(6) 0.2885(5) 0.7710(3) 0.0623(19) Uani 1 1 d . . . . .
H031 H 0.810478 0.267138 0.798818 0.075 Uiso 1 1 calc R . . . .
C032 C 0.8827(6) 0.9000(6) 0.7471(3) 0.0635(19) Uani 1 1 d . . . . .
C033 C 1.2142(6) 0.6248(6) 0.7842(3) 0.069(2) Uani 1 1 d . . . . .
H033 H 1.276804 0.615612 0.796870 0.082 Uiso 1 1 calc R . . . .
C034 C 0.8010(6) 0.2394(6) 0.5905(3) 0.0618(19) Uani 1 1 d . . . . .
H034 H 0.866985 0.269081 0.608756 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5265(6) 0.0931(6) 0.8580(3) 0.0651(19) Uani 1 1 d . . . . .
H035 H 0.532160 0.038752 0.877588 0.078 Uiso 1 1 calc R . . . .
C036 C 0.8507(6) 0.9763(6) 0.7302(3) 0.069(2) Uani 1 1 d . . . . .
H036 H 0.877359 1.037948 0.749592 0.082 Uiso 1 1 calc R . . . .
C037 C 0.2441(6) 0.2727(6) 0.6242(3) 0.069(2) Uani 1 1 d . . . . .
H037 H 0.179584 0.269473 0.606330 0.082 Uiso 1 1 calc R . . . .
N038 N 0.6350(5) 0.7820(6) 1.0034(3) 0.090(2) Uani 1 1 d . . . . .
C039 C 0.7769(6) 0.9618(6) 0.6833(3) 0.072(2) Uani 1 1 d . . . . .
H039 H 0.758976 1.015154 0.668580 0.087 Uiso 1 1 calc R . . . .
C03A C 0.7768(7) 0.1455(6) 0.5670(3) 0.078(2) Uani 1 1 d . . . . .
H03A H 0.826022 0.112565 0.568645 0.094 Uiso 1 1 calc R . . . .
C03B C 0.9921(6) 0.3831(6) 0.7242(3) 0.072(2) Uani 1 1 d . . . . .
H03B H 1.000094 0.346657 0.755391 0.086 Uiso 1 1 calc R . . . .
C03C C 1.0689(6) 0.9805(6) 0.8749(4) 0.076(2) Uani 1 1 d . . . . .
H03C H 1.094729 1.034250 0.901083 0.091 Uiso 1 1 calc R . . . .
C03D C 1.1381(5) 0.8312(6) 0.5907(3) 0.0637(19) Uani 1 1 d . . . . .
H03D H 1.184957 0.857012 0.565384 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1050(6) 0.9003(6) 0.8797(4) 0.075(2) Uani 1 1 d . . . . .
H03E H 1.154293 0.896959 0.908889 0.090 Uiso 1 1 calc R . . . .
C03F C 0.4407(6) 0.1238(6) 0.8599(3) 0.066(2) Uani 1 1 d . . . . .
H03F H 0.387408 0.090288 0.879871 0.079 Uiso 1 1 calc R . . . .
C03G C 1.0631(6) 0.8254(6) 0.8384(3) 0.072(2) Uani 1 1 d . . . . .
H03G H 1.085523 0.769972 0.840932 0.086 Uiso 1 1 calc R . . . .
C03H C 1.0832(6) 0.6556(6) 0.9647(3) 0.078(2) Uani 1 1 d . . . . .
H03H H 1.029365 0.654848 0.935343 0.116 Uiso 1 1 calc GR . . . .
H03N H 1.144823 0.706226 0.958597 0.116 Uiso 1 1 calc GR . . . .
H03V H 1.063242 0.668826 1.000714 0.116 Uiso 1 1 calc GR . . . .
C03I C 0.5056(6) -0.0269(6) 0.6418(3) 0.073(2) Uani 1 1 d . . . . .
H03I H 0.535413 -0.077644 0.643129 0.088 Uiso 1 1 calc R . . . .
C03J C 0.9974(6) 0.5864(6) 0.5487(3) 0.075(2) Uani 1 1 d . . . . .
H03J H 1.068058 0.607162 0.559020 0.090 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4298(6) 0.6970(3) 0.075(2) Uani 1 1 d . . . . .
H03K H 1.139339 0.428105 0.710632 0.090 Uiso 1 1 calc R . . . .
C03L C 0.6822(7) 0.1013(6) 0.5416(3) 0.076(2) Uani 1 1 d . . . . .
H03L H 0.664418 0.036836 0.526082 0.091 Uiso 1 1 calc R . . . .
C03M C 0.1963(6) 0.3244(7) 0.8355(3) 0.073(2) Uani 1 1 d . . . . .
H03M H 0.143965 0.353246 0.835301 0.087 Uiso 1 1 calc R . . . .
C03N C 0.6365(6) 0.8564(8) 0.9915(4) 0.078(2) Uani 1 1 d . . . . .
C03O C 0.9756(6) 0.8001(6) 0.6226(3) 0.073(2) Uani 1 1 d . . . . .
H03O H 0.908961 0.803784 0.616403 0.088 Uiso 1 1 calc R . . . .
C03P C 0.9561(7) 0.6181(6) 0.5022(4) 0.083(3) Uani 1 1 d . . . . .
H03P H 0.998311 0.661285 0.479763 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.2814(6) 0.3658(7) 0.8113(4) 0.082(2) Uani 1 1 d . . . . .
H03Q H 0.287039 0.425174 0.794315 0.098 Uiso 1 1 calc R . . . .
C03R C 0.8506(7) 0.5865(6) 0.4873(3) 0.077(2) Uani 1 1 d . . . . .
H03R H 0.820713 0.607732 0.455176 0.092 Uiso 1 1 calc R . . . .
C03S C 0.2657(6) 0.1988(7) 0.8573(4) 0.094(3) Uani 1 1 d . . . . .
H03S H 0.259847 0.137958 0.872562 0.113 Uiso 1 1 calc R . . . .
C03T C 1.0606(6) 0.4787(7) 0.6499(3) 0.075(2) Uani 1 1 d . . . . .
H03T H 1.115945 0.509947 0.630769 0.090 Uiso 1 1 calc R . . . .
C03U C 0.5514(7) 0.0594(6) 0.6739(3) 0.076(2) Uani 1 1 d . . . . .
H03U H 0.614339 0.067671 0.695395 0.091 Uiso 1 1 calc R . . . .
B03V B 0.3408(7) 0.6655(7) 0.5947(4) 0.065(2) Uani 1 1 d . . . . .
C03W C 1.0425(6) 0.8395(7) 0.5830(3) 0.081(2) Uani 1 1 d . . . . .
H03W H 1.021721 0.870558 0.552075 0.097 Uiso 1 1 calc R . . . .
C03X C 0.1904(6) 0.2400(7) 0.8598(4) 0.087(3) Uani 1 1 d . . . . .
H03X H 0.134237 0.209610 0.878584 0.105 Uiso 1 1 calc R . . . .
B03Y B 0.8085(7) 0.9079(7) 0.5175(4) 0.066(2) Uani 1 1 d . . . . .
B03Z B 0.8763(8) 0.1537(7) 0.8976(4) 0.074(3) Uani 1 1 d . . . . .
C040 C 0.6385(7) 0.9532(7) 0.9750(4) 0.092(3) Uani 1 1 d . . . . .
H04A H 0.597653 0.947952 0.939125 0.137 Uiso 1 1 calc GR . . . .
H04B H 0.707920 0.991946 0.972005 0.137 Uiso 1 1 calc GR . . . .
H04C H 0.611123 0.984469 1.002883 0.137 Uiso 1 1 calc GR . . . .
B041 B 1.3600(7) 0.8389(7) 0.9074(4) 0.073(3) Uani 1 1 d . . . . .
N042 N 1.2006(11) 0.9978(15) 0.7505(7) 0.205(8) Uani 1 1 d . . . . .
C043 C 1.2665(13) 0.9677(12) 0.7540(5) 0.135(5) Uani 1 1 d . . . . .
C044 C 1.3542(12) 0.9292(11) 0.7569(6) 0.153(5) Uani 1 1 d . . . . .
H04D H 1.351050 0.891518 0.722463 0.229 Uiso 1 1 calc GR . . . .
H04E H 1.352221 0.887592 0.788211 0.229 Uiso 1 1 calc GR . . . .
H04F H 1.416813 0.983281 0.762046 0.229 Uiso 1 1 calc GR . . . .
N045 N 0.9927(9) 1.1973(12) 0.6509(10) 0.278(12) Uani 1 1 d . . . . .
C046 C 1.0574(10) 1.0543(9) 0.6495(7) 0.181(7) Uani 1 1 d . . . . .
H04G H 1.085189 1.055292 0.614230 0.272 Uiso 1 1 calc GR . . . .
H04H H 1.000969 0.995008 0.650135 0.272 Uiso 1 1 calc GR . . . .
H04I H 1.109603 1.056162 0.680060 0.272 Uiso 1 1 calc GR . . . .
C047 C 1.0240(11) 1.1343(11) 0.6555(9) 0.188(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 79.9(2) . . ?
N00C Fe01 N00P 102.0(3) . . ?
N00C Fe01 N00S 79.7(2) . . ?
N00C Fe01 N00X 98.9(2) . . ?
N00K Fe01 N00S 159.6(2) . . ?
N00N Fe01 N00C 174.5(2) . . ?
N00N Fe01 N00K 94.7(2) . . ?
N00N Fe01 N00P 78.7(3) . . ?
N00N Fe01 N00S 105.7(2) . . ?
N00N Fe01 N00X 80.4(3) . . ?
N00P Fe01 N00K 88.3(2) . . ?
N00P Fe01 N00S 96.1(2) . . ?
N00P Fe01 N00X 159.0(2) . . ?
N00X Fe01 N00K 95.2(2) . . ?
N00X Fe01 N00S 87.8(2) . . ?
N00M Fe02 N00L 87.1(2) . . ?
N00M Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00L 104.6(3) . . ?
N00U Fe02 N00M 79.0(3) . . ?
N00U Fe02 N00Y 95.2(3) . . ?
N00U Fe02 N00Z 80.6(3) . . ?
N00U Fe02 N012 174.5(2) . . ?
N00Y Fe02 N00L 160.1(3) . . ?
N00Z Fe02 N00L 96.6(2) . . ?
N00Z Fe02 N00M 159.6(3) . . ?
N00Z Fe02 N00Y 88.7(2) . . ?
N012 Fe02 N00L 80.6(2) . . ?
N012 Fe02 N00M 99.7(2) . . ?
N012 Fe02 N00Y 79.6(2) . . ?
N012 Fe02 N00Z 100.7(2) . . ?
N00O Fe03 N00Q 150.7(3) . . ?
N00O Fe03 N00W 123.7(2) . . ?
N00O Fe03 N011 77.8(2) . . ?
N00O Fe03 N013 72.1(2) . . ?
N00O Fe03 N014 85.6(2) . . ?
N00Q Fe03 N00W 77.7(3) . . ?
N00Q Fe03 N011 120.3(2) . . ?
N00Q Fe03 N013 88.9(2) . . ?
N00Q Fe03 N014 72.0(3) . . ?
N00W Fe03 N013 91.7(2) . . ?
N00W Fe03 N014 149.6(2) . . ?
N011 Fe03 N00W 101.9(2) . . ?
N011 Fe03 N013 149.6(2) . . ?
N011 Fe03 N014 91.2(2) . . ?
N013 Fe03 N014 90.3(2) . . ?
C01C N00C Fe01 120.3(4) . . ?
C01E N00C Fe01 119.7(4) . . ?
C01E N00C C01C 120.0(6) . . ?
C019 N00K Fe01 126.3(5) . . ?
C019 N00K C01J 118.7(6) . . ?
C01J N00K Fe01 114.9(4) . . ?
N00W N00L Fe02 137.1(5) . . ?
N00W N00L C01F 107.8(6) . . ?
C01F N00L Fe02 113.4(5) . . ?
C02L N00M Fe02 116.6(5) . . ?
C02X N00M Fe02 127.4(5) . . ?
C02X N00M C02L 115.7(6) . . ?
C01B N00N Fe01 119.5(5) . . ?
C01G N00N Fe01 118.5(5) . . ?
C01G N00N C01B 121.0(6) . . ?
C023 N00O Fe03 122.5(5) . . ?
C023 N00O C02E 118.2(6) . . ?
C02E N00O Fe03 116.9(5) . . ?
N00V N00P Fe01 137.8(5) . . ?
C01A N00P Fe01 118.0(5) . . ?
C01A N00P N00V 103.3(6) . . ?
C01Q N00Q Fe03 116.5(5) . . ?
C01Q N00Q C032 119.4(7) . . ?
C032 N00Q Fe03 121.2(5) . . ?
C01K N00R C01H 116.4(6) . . ?
N011 N00S Fe01 139.5(4) . . ?
C01D N00S Fe01 113.3(4) . . ?
C01D N00S N011 105.1(5) . . ?
N00Z N00T C028 111.1(6) . . ?
C021 N00U Fe02 118.5(5) . . ?
C02R N00U Fe02 121.3(5) . . ?
C02R N00U C021 119.3(6) . . ?
C01M N00V N00P 111.0(6) . . ?
N00L N00W Fe03 141.4(5) . . ?
N00L N00W C01W 106.3(6) . . ?
C01W N00W Fe03 112.1(5) . . ?
C01Y N00X Fe01 116.0(5) . . ?
C01Y N00X C02G 117.9(7) . . ?
C02G N00X Fe01 126.1(5) . . ?
C02K N00Y Fe02 114.6(5) . . ?
C034 N00Y Fe02 127.8(5) . . ?
C034 N00Y C02K 117.5(7) . . ?
N00T N00Z Fe02 137.6(5) . . ?
N00T N00Z C01X 105.2(6) . . ?
C01X N00Z Fe02 116.9(5) . . ?
C018 N010 C026 118.8(6) . . ?
N00S N011 Fe03 138.2(4) . . ?
N00S N011 C02M 106.5(6) . . ?
C02M N011 Fe03 113.8(4) . . ?
C01S N012 Fe02 120.6(5) . . ?
C01S N012 C02F 121.4(6) . . ?
C02F N012 Fe02 117.9(5) . . ?
C02V N013 Fe03 118.4(5) . . ?
C03O N013 Fe03 126.9(5) . . ?
C03O N013 C02V 114.6(6) . . ?
C02Q N014 Fe03 115.6(5) . . ?
C02Q N014 C03G 115.9(7) . . ?
C03G N014 Fe03 127.3(5) . . ?
C01T N016 C03U 116.9(7) . . ?
N010 C018 C028 117.2(6) . . ?
N010 C018 C02S 123.3(6) . . ?
C02S C018 C028 119.5(6) . . ?
N00K C019 C01V 121.5(7) . . ?
N00P C01A C01B 112.1(6) . . ?
N00P C01A C01P 113.4(6) . . ?
C01P C01A C01B 134.4(6) . . ?
N00N C01B C01A 110.3(6) . . ?
C01N C01B N00N 119.7(7) . . ?
C01N C01B C01A 129.9(7) . . ?
N00C C01C C01J 110.5(6) . . ?
C01R C01C N00C 121.0(6) . . ?
C01R C01C C01J 128.5(6) . . ?
N00S C01D C01E 114.6(6) . . ?
N00S C01D C02B 113.7(6) . . ?
C02B C01D C01E 131.7(6) . . ?
N00C C01E C01D 111.1(6) . . ?
N00C C01E C01Z 119.2(6) . . ?
C01Z C01E C01D 129.7(6) . . ?
N00L C01F C02F 113.1(6) . . ?
C024 C01F N00L 110.3(7) . . ?
C024 C01F C02F 136.6(7) . . ?
N00N C01G C01U 120.9(7) . . ?
N00N C01G C01Y 111.4(6) . . ?
C01U C01G C01Y 127.5(7) . . ?
N00R C01H C01T 116.1(6) . . ?
N00R C01H C025 123.4(7) . . ?
C025 C01H C01T 120.6(7) . . ?
C029 N01I C03Q 119.0(7) . . ?
N00K C01J C01C 113.8(5) . . ?
N00K C01J C01O 122.4(6) . . ?
C01O C01J C01C 123.8(7) . . ?
N00R C01K C01M 115.8(6) . . ?
N00R C01K C02I 123.7(7) . . ?
C02I C01K C01M 120.5(7) . . ?
N015 C01L C03H 175.9(8) . . ?
N00V C01M C01K 120.3(7) . . ?
C01P C01M N00V 107.7(7) . . ?
C01P C01M C01K 131.9(7) . . ?
C01B C01N C02A 120.1(7) . . ?
C01J C01O C02P 117.4(7) . . ?
C01M C01P C01A 104.5(6) . . ?
N00Q C01Q C01W 112.2(7) . . ?
N00Q C01Q C02U 121.2(8) . . ?
C02U C01Q C01W 126.6(8) . . ?
C01C C01R C022 120.0(6) . . ?
N012 C01S C02K 112.9(7) . . ?
N012 C01S C02T 122.1(7) . . ?
C02T C01S C02K 125.0(7) . . ?
N016 C01T C01H 114.8(7) . . ?
N016 C01T C020 124.2(7) . . ?
C020 C01T C01H 121.0(7) . . ?
C01G C01U C02A 118.6(7) . . ?
C02P C01V C019 118.9(7) . . ?
N00W C01W C01Q 119.3(7) . . ?
N00W C01W C024 111.1(7) . . ?
C024 C01W C01Q 129.6(7) . . ?
N00Z C01X C021 112.8(7) . . ?
N00Z C01X C031 111.0(6) . . ?
C031 C01X C021 136.1(7) . . ?
N00X C01Y C01G 113.2(7) . . ?
N00X C01Y C02J 123.4(7) . . ?
C02J C01Y C01G 123.4(7) . . ?
C022 C01Z C01E 120.5(6) . . ?
C027 C020 C01T 118.5(8) . . ?
N00U C021 C01X 110.0(6) . . ?
C03B C021 N00U 121.6(7) . . ?
C03B C021 C01X 128.0(8) . . ?
C01R C022 C01Z 119.2(6) . . ?
N00O C023 C02V 113.2(6) . . ?
N00O C023 C02Z 122.8(7) . . ?
C02Z C023 C02V 124.0(6) . . ?
C01F C024 C01W 104.4(6) . . ?
C01H C025 C037 118.8(8) . . ?
N010 C026 C029 116.4(7) . . ?
N010 C026 C03F 121.7(6) . . ?
C03F C026 C029 121.9(7) . . ?
C03I C027 C020 118.4(8) . . ?
N00T C028 C018 120.1(6) . . ?
N00T C028 C031 108.0(6) . . ?
C031 C028 C018 131.9(6) . . ?
N01I C029 C026 118.5(7) . . ?
N01I C029 C03S 119.7(7) . . ?
C03S C029 C026 121.9(7) . . ?
C01N C02A C01U 119.8(7) . . ?
C02M C02B C01D 102.7(6) . . ?
C02H C02C C02T 120.3(8) . . ?
C02O C02D C02G 120.2(7) . . ?
N00O C02E C02M 113.4(6) . . ?
N00O C02E C030 122.7(7) . . ?
C030 C02E C02M 124.0(7) . . ?
N012 C02F C01F 113.2(6) . . ?
N012 C02F C02H 118.2(7) . . ?
C02H C02F C01F 128.5(7) . . ?
N00X C02G C02D 120.8(7) . . ?
C02C C02H C02F 120.6(7) . . ?
C01K C02I C037 120.1(7) . . ?
C02O C02J C01Y 117.6(7) . . ?
N00Y C02K C01S 112.0(6) . . ?
C02Y C02K N00Y 122.1(7) . . ?
C02Y C02K C01S 125.9(7) . . ?
N00M C02L C02R 110.7(6) . . ?
N00M C02L C03J 123.3(7) . . ?
C03J C02L C02R 126.1(7) . . ?
N011 C02M C02E 115.3(7) . . ?
C02B C02M N011 112.0(6) . . ?
C02B C02M C02E 132.7(7) . . ?
C02V C02N C03D 118.2(7) . . ?
C02D C02O C02J 119.9(7) . . ?
C01V C02P C01O 121.0(7) . . ?
N014 C02Q C02W 123.0(8) . . ?
N014 C02Q C032 114.7(7) . . ?
C02W C02Q C032 122.4(7) . . ?
N00U C02R C02L 111.6(6) . . ?
N00U C02R C03T 121.7(7) . . ?
C03T C02R C02L 126.6(6) . . ?
C035 C02S C018 118.0(7) . . ?
C02C C02T C01S 117.1(8) . . ?
C01Q C02U C039 119.9(8) . . ?
N013 C02V C023 111.7(6) . . ?
N013 C02V C02N 125.9(7) . . ?
C02N C02V C023 122.4(6) . . ?
C02Q C02W C03C 119.8(8) . . ?
N00M C02X C03R 124.8(8) . . ?
C02K C02Y C03L 118.9(8) . . ?
C033 C02Z C023 118.7(7) . . ?
C02E C030 C033 117.9(7) . . ?
C028 C031 C01X 104.7(6) . . ?
N00Q C032 C02Q 113.4(7) . . ?
C036 C032 N00Q 120.6(7) . . ?
C036 C032 C02Q 125.9(8) . . ?
C02Z C033 C030 119.8(7) . . ?
N00Y C034 C03A 122.5(8) . . ?
C02S C035 C03F 120.3(7) . . ?
C032 C036 C039 119.0(8) . . ?
C02I C037 C025 117.6(7) . . ?
C02U C039 C036 119.4(7) . . ?
C03L C03A C034 119.5(8) . . ?
C021 C03B C03K 118.5(8) . . ?
C02W C03C C03E 120.1(8) . . ?
C03W C03D C02N 118.8(6) . . ?
C03G C03E C03C 115.4(8) . . ?
C026 C03F C035 117.7(7) . . ?
N014 C03G C03E 125.8(8) . . ?
C027 C03I C03U 119.7(8) . . ?
C03P C03J C02L 118.4(8) . . ?
C03T C03K C03B 120.2(8) . . ?
C03A C03L C02Y 119.5(8) . . ?
C03X C03M C03Q 116.6(8) . . ?
N038 C03N C040 179.0(10) . . ?
N013 C03O C03W 124.0(7) . . ?
C03J C03P C03R 120.1(8) . . ?
N01I C03Q C03M 124.4(8) . . ?
C02X C03R C03P 117.6(8) . . ?
C03X C03S C029 120.4(8) . . ?
C03K C03T C02R 118.5(7) . . ?
N016 C03U C03I 122.3(8) . . ?
F006 B03V F007 111.5(7) . . ?
F006 B03V F00I 106.1(6) . . ?
F007 B03V F00I 108.9(7) . . ?
F00B B03V F006 112.2(8) . . ?
F00B B03V F007 109.5(6) . . ?
F00B B03V F00I 108.6(7) . . ?
C03D C03W C03O 118.2(7) . . ?
C03M C03X C03S 119.8(8) . . ?
F005 B03Y F004 107.7(7) . . ?
F005 B03Y F008 108.7(7) . . ?
F008 B03Y F004 108.4(6) . . ?
F00A B03Y F004 109.7(7) . . ?
F00A B03Y F005 111.5(7) . . ?
F00A B03Y F008 110.7(8) . . ?
F009 B03Z F00E 108.6(7) . . ?
F009 B03Z F00G 110.9(9) . . ?
F009 B03Z F00H 110.6(7) . . ?
F00E B03Z F00H 108.3(8) . . ?
F00G B03Z F00E 111.2(7) . . ?
F00G B03Z F00H 107.3(7) . . ?
F00F B041 F00D 110.7(8) . . ?
F00F B041 F017 109.6(8) . . ?
F00J B041 F00D 110.6(7) . . ?
F00J B041 F00F 111.3(7) . . ?
F00J B041 F017 108.0(8) . . ?
F017 B041 F00D 106.6(7) . . ?
N042 C043 C044 178.3(18) . . ?
N045 C047 C046 168(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 1.894(6) . ?
Fe01 N00K 2.004(5) . ?
Fe01 N00N 1.887(6) . ?
Fe01 N00P 1.959(6) . ?
Fe01 N00S 2.020(5) . ?
Fe01 N00X 1.971(6) . ?
Fe02 N00L 2.012(6) . ?
Fe02 N00M 1.966(6) . ?
Fe02 N00U 1.894(6) . ?
Fe02 N00Y 2.003(6) . ?
Fe02 N00Z 1.951(5) . ?
Fe02 N012 1.900(5) . ?
Fe03 N00O 2.108(6) . ?
Fe03 N00Q 2.111(6) . ?
Fe03 N00W 2.154(6) . ?
Fe03 N011 2.146(6) . ?
Fe03 N013 2.243(6) . ?
Fe03 N014 2.310(7) . ?
F004 B03Y 1.420(10) . ?
F005 B03Y 1.387(10) . ?
F006 B03V 1.383(11) . ?
F007 B03V 1.390(10) . ?
F008 B03Y 1.395(10) . ?
F009 B03Z 1.381(11) . ?
F00A B03Y 1.362(10) . ?
F00B B03V 1.373(9) . ?
N00C C01C 1.383(8) . ?
N00C C01E 1.372(8) . ?
F00D B041 1.399(9) . ?
F00E B03Z 1.384(10) . ?
F00F B041 1.371(11) . ?
F00G B03Z 1.382(10) . ?
F00H B03Z 1.402(11) . ?
F00I B03V 1.391(10) . ?
F00J B041 1.356(10) . ?
N00K C019 1.356(8) . ?
N00K C01J 1.369(9) . ?
N00L N00W 1.356(8) . ?
N00L C01F 1.377(9) . ?
N00M C02L 1.382(9) . ?
N00M C02X 1.357(9) . ?
N00N C01B 1.383(9) . ?
N00N C01G 1.358(9) . ?
N00O C023 1.337(9) . ?
N00O C02E 1.352(9) . ?
N00P N00V 1.378(8) . ?
N00P C01A 1.330(8) . ?
N00Q C01Q 1.372(9) . ?
N00Q C032 1.388(10) . ?
N00R C01H 1.373(9) . ?
N00R C01K 1.356(8) . ?
N00S N011 1.369(8) . ?
N00S C01D 1.357(8) . ?
N00T N00Z 1.351(7) . ?
N00T C028 1.366(8) . ?
N00U C021 1.398(9) . ?
N00U C02R 1.320(9) . ?
N00V C01M 1.375(9) . ?
N00W C01W 1.369(8) . ?
N00X C01Y 1.325(9) . ?
N00X C02G 1.365(9) . ?
N00Y C02K 1.388(9) . ?
N00Y C034 1.351(9) . ?
N00Z C01X 1.351(9) . ?
N010 C018 1.347(8) . ?
N010 C026 1.357(9) . ?
N011 C02M 1.381(8) . ?
N012 C01S 1.321(9) . ?
N012 C02F 1.373(9) . ?
N013 C02V 1.360(9) . ?
N013 C03O 1.349(9) . ?
N014 C02Q 1.353(9) . ?
N014 C03G 1.371(10) . ?
N015 C01L 1.129(9) . ?
N016 C01T 1.345(9) . ?
N016 C03U 1.368(9) . ?
F017 B041 1.378(11) . ?
C018 C028 1.475(9) . ?
C018 C02S 1.384(9) . ?
C019 C01V 1.402(9) . ?
C01A C01B 1.458(10) . ?
C01A C01P 1.399(10) . ?
C01B C01N 1.374(9) . ?
C01C C01J 1.466(9) . ?
C01C C01R 1.370(9) . ?
C01D C01E 1.442(9) . ?
C01D C02B 1.360(9) . ?
C01E C01Z 1.396(9) . ?
C01F C024 1.360(10) . ?
C01F C02F 1.442(10) . ?
C01G C01U 1.380(10) . ?
C01G C01Y 1.468(10) . ?
C01H C01T 1.523(10) . ?
C01H C025 1.380(10) . ?
N01I C029 1.301(10) . ?
N01I C03Q 1.352(9) . ?
C01J C01O 1.395(9) . ?
C01K C01M 1.474(11) . ?
C01K C02I 1.367(9) . ?
C01L C03H 1.449(11) . ?
C01M C01P 1.354(10) . ?
C01N C02A 1.389(10) . ?
C01O C02P 1.397(9) . ?
C01Q C01W 1.468(11) . ?
C01Q C02U 1.373(10) . ?
C01R C022 1.381(9) . ?
C01S C02K 1.462(10) . ?
C01S C02T 1.409(10) . ?
C01T C020 1.396(11) . ?
C01U C02A 1.413(10) . ?
C01V C02P 1.373(10) . ?
C01W C024 1.376(10) . ?
C01X C021 1.483(10) . ?
C01X C031 1.409(10) . ?
C01Y C02J 1.429(10) . ?
C01Z C022 1.390(9) . ?
C020 C027 1.396(10) . ?
C021 C03B 1.353(10) . ?
C023 C02V 1.528(10) . ?
C023 C02Z 1.381(10) . ?
C025 C037 1.416(10) . ?
C026 C029 1.485(9) . ?
C026 C03F 1.404(10) . ?
C027 C03I 1.392(10) . ?
C028 C031 1.367(9) . ?
C029 C03S 1.404(11) . ?
C02B C02M 1.347(10) . ?
C02C C02H 1.366(11) . ?
C02C C02T 1.398(11) . ?
C02D C02G 1.428(10) . ?
C02D C02O 1.343(10) . ?
C02E C02M 1.513(10) . ?
C02E C030 1.385(10) . ?
C02F C02H 1.408(10) . ?
C02I C037 1.392(11) . ?
C02J C02O 1.386(10) . ?
C02K C02Y 1.373(10) . ?
C02L C02R 1.472(10) . ?
C02L C03J 1.391(10) . ?
C02N C02V 1.371(9) . ?
C02N C03D 1.406(10) . ?
C02Q C02W 1.387(11) . ?
C02Q C032 1.458(11) . ?
C02R C03T 1.395(10) . ?
C02S C035 1.382(10) . ?
C02U C039 1.375(11) . ?
C02W C03C 1.391(11) . ?
C02X C03R 1.365(10) . ?
C02Y C03L 1.411(11) . ?
C02Z C033 1.375(11) . ?
C030 C033 1.391(11) . ?
C032 C036 1.371(10) . ?
C034 C03A 1.395(11) . ?
C035 C03F 1.412(9) . ?
C036 C039 1.423(11) . ?
N038 C03N 1.118(11) . ?
C03A C03L 1.360(11) . ?
C03B C03K 1.393(11) . ?
C03C C03E 1.405(11) . ?
C03D C03W 1.379(10) . ?
C03E C03G 1.405(11) . ?
C03I C03U 1.399(11) . ?
C03J C03P 1.368(11) . ?
C03K C03T 1.386(11) . ?
C03M C03Q 1.368(11) . ?
C03M C03X 1.356(11) . ?
C03N C040 1.463(13) . ?
C03O C03W 1.427(10) . ?
C03P C03R 1.416(12) . ?
C03S C03X 1.370(11) . ?
N042 C043 1.13(2) . ?
C043 C044 1.49(2) . ?
N045 C047 1.130(17) . ?
C046 C047 1.389(17) . ?
