#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709899.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_7709899
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 0.915
_diffrn_measured_fraction_theta_max 0.867
_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  0.3368
_diffrn_reflns_av_unetI/netI     0.4883
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            171250
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         1.861
_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         1.229
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0084(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   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2682
_refine_ls_R_factor_gt           0.0874
_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)+(0.1406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8480
_reflns_number_total             18063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_off2
_cod_database_code               7709899
_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 0.66566(6) 0.58173(6) 0.85160(3) 0.0538(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75297(6) 0.42067(6) 0.62466(3) 0.0560(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(6) 0.69647(6) 0.73372(3) 0.0495(2) Uani 0.9 1 d . . P . .
F004 F 0.8665(3) 0.9513(3) 0.56826(14) 0.0723(9) Uani 1 1 d . . . . .
F005 F 0.8322(3) 0.9748(3) 0.47720(14) 0.0739(9) Uani 1 1 d . . . . .
F006 F 0.3847(3) 0.7314(3) 0.63925(16) 0.0843(11) Uani 1 1 d . . . . .
F007 F 0.2789(3) 0.6996(3) 0.55816(14) 0.0862(12) Uani 1 1 d . . . . .
F008 F 0.7074(3) 0.8892(3) 0.52383(15) 0.0809(10) Uani 1 1 d . . . . .
F009 F 0.8324(3) 0.1066(3) 0.84720(17) 0.0942(12) Uani 1 1 d . . . . .
F00A F 0.8296(3) 0.8251(3) 0.50401(16) 0.0939(12) Uani 1 1 d . . . . .
F00B F 0.4105(3) 0.6407(3) 0.56709(16) 0.0959(13) Uani 1 1 d . . . . .
N00C N 0.6631(3) 0.4680(3) 0.88882(18) 0.0547(11) Uani 1 1 d . . . . .
F00D F 1.4261(3) 0.8246(3) 0.87081(17) 0.0978(13) Uani 1 1 d . . . . .
F00E F 0.9451(4) 0.1094(3) 0.92061(16) 0.1041(15) Uani 1 1 d . . . . .
F00F F 1.2709(3) 0.7654(3) 0.9001(2) 0.0965(13) Uani 1 1 d . . . . .
F00G F 0.8051(3) 0.1537(3) 0.93200(19) 0.1027(13) Uani 1 1 d . . . . .
F00H F 0.9294(3) 0.2504(3) 0.89141(18) 0.0947(12) Uani 1 1 d . . . . .
F00I F 0.2825(3) 0.5821(3) 0.61708(17) 0.0949(12) Uani 1 1 d . . . . .
F00J F 1.3454(3) 0.9268(3) 0.90071(18) 0.0917(12) Uani 1 1 d . . . . .
N00K N 0.5415(3) 0.5638(3) 0.88964(17) 0.0558(11) Uani 1 1 d . . . . .
N00L N 0.7247(4) 0.5433(4) 0.64595(18) 0.0605(12) Uani 1 1 d . . . . .
N00M N 0.8300(4) 0.4931(3) 0.56745(19) 0.0603(12) Uani 1 1 d . . . . .
N00N N 0.6593(3) 0.6975(3) 0.81865(18) 0.0566(11) Uani 1 1 d . . . . .
N00O N 1.0320(3) 0.6497(3) 0.74618(18) 0.0557(11) Uani 1 1 d . . . . .
N00P N 0.5773(3) 0.5272(3) 0.78337(19) 0.0585(12) Uani 1 1 d . . . . .
N00Q N 0.8356(4) 0.8084(4) 0.7225(2) 0.0670(13) Uani 1 1 d . . . . .
N00R N 0.4364(3) 0.2839(3) 0.67593(18) 0.0556(11) Uani 1 1 d . . . . .
N00S N 0.7904(3) 0.5575(3) 0.82802(17) 0.0539(11) Uani 1 1 d . . . . .
N00T N 0.6422(3) 0.3139(3) 0.71956(18) 0.0571(11) Uani 1 1 d . . . . .
H00T H 0.580467 0.312772 0.707636 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8855(3) 0.4374(3) 0.6578(2) 0.0602(12) Uani 1 1 d . . . . .
N00V N 0.5260(3) 0.4389(3) 0.75791(18) 0.0551(11) Uani 1 1 d . . . . .
H00V H 0.532888 0.383828 0.769203 0.066 Uiso 1 1 calc R . . . .
N00W N 0.7775(3) 0.6314(3) 0.67270(19) 0.0594(12) Uani 1 1 d . . . . .
N00X N 0.7543(3) 0.6777(3) 0.90819(18) 0.0565(11) Uani 1 1 d . . . . .
N00Y N 0.7338(4) 0.2898(3) 0.58852(19) 0.0589(12) Uani 1 1 d . . . . .
N00Z N 0.7237(3) 0.3583(3) 0.69412(19) 0.0579(11) Uani 1 1 d . . . . .
N010 N 0.5133(3) 0.2554(3) 0.80283(18) 0.0587(12) Uani 1 1 d . . . . .
N011 N 0.8710(3) 0.6032(3) 0.80096(18) 0.0541(11) Uani 1 1 d . . . . .
N012 N 0.6209(3) 0.3938(3) 0.58728(18) 0.0562(11) Uani 1 1 d . . . . .
N013 N 1.0012(3) 0.7582(4) 0.6673(2) 0.0649(13) Uani 1 1 d . . . . .
N014 N 0.9930(4) 0.8255(4) 0.7958(2) 0.0646(13) Uani 1 1 d . . . . .
N015 N 1.1155(4) 0.4897(4) 0.9607(2) 0.0721(14) Uani 1 1 d . . . . .
N016 N 0.5073(4) 0.1309(4) 0.6763(2) 0.0680(13) Uani 1 1 d . . . . .
F017 F 1.4056(3) 0.8400(4) 0.96021(18) 0.1097(15) Uani 1 1 d . . . . .
C018 C 0.5923(4) 0.2213(4) 0.8002(2) 0.0494(12) Uani 1 1 d . . . . .
C019 C 0.4824(4) 0.6221(4) 0.8888(2) 0.0560(13) Uani 1 1 d . . . . .
H019 H 0.503375 0.682599 0.872372 0.067 Uiso 1 1 calc R . . . .
C01A C 0.5443(4) 0.5899(4) 0.7521(2) 0.0558(13) Uani 1 1 d . . . . .
C01B C 0.5905(4) 0.6902(4) 0.7723(2) 0.0537(13) Uani 1 1 d . . . . .
C01C C 0.5849(4) 0.4246(4) 0.9173(2) 0.0540(13) Uani 1 1 d . . . . .
C01D C 0.8167(4) 0.4883(4) 0.8565(2) 0.0569(13) Uani 1 1 d . . . . .
C01E C 0.7413(4) 0.4300(4) 0.8883(2) 0.0517(13) Uani 1 1 d . . . . .
C01F C 0.6394(4) 0.5531(4) 0.6170(2) 0.0566(14) Uani 1 1 d . . . . .
C01G C 0.7080(4) 0.7838(4) 0.8455(2) 0.0538(13) Uani 1 1 d . . . . .
C01H C 0.3754(4) 0.2019(4) 0.6465(2) 0.0557(13) Uani 1 1 d . . . . .
N01I N 0.3598(4) 0.3291(4) 0.8094(2) 0.0723(14) Uani 1 1 d . . . . .
C01J C 0.5121(4) 0.4799(4) 0.9155(2) 0.0546(13) Uani 1 1 d . . . . .
C01K C 0.3983(4) 0.3591(4) 0.6799(2) 0.0536(13) Uani 1 1 d . . . . .
C01L C 1.1012(4) 0.5629(5) 0.9628(2) 0.0642(15) Uani 1 1 d . . . . .
C01M C 0.4620(4) 0.4461(4) 0.7124(2) 0.0579(14) Uani 1 1 d . . . . .
C01N C 0.5705(4) 0.7734(4) 0.7527(2) 0.0587(14) Uani 1 1 d . . . . .
H01N H 0.523931 0.769722 0.720762 0.070 Uiso 1 1 calc R . . . .
C01O C 0.4232(4) 0.4514(4) 0.9392(2) 0.0565(13) Uani 1 1 d . . . . .
H01O H 0.404825 0.392259 0.957130 0.068 Uiso 1 1 calc R . . . .
C01P C 0.4716(4) 0.5426(4) 0.7085(2) 0.0518(12) Uani 1 1 d . . . . .
H01P H 0.436420 0.571128 0.681910 0.062 Uiso 1 1 calc R . . . .
C01Q C 0.7617(4) 0.7933(4) 0.6797(2) 0.0598(14) Uani 1 1 d . . . . .
C01R C 0.5816(4) 0.3424(4) 0.9455(2) 0.0568(13) Uani 1 1 d . . . . .
H01R H 0.527207 0.313744 0.965889 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5741(4) 0.3079(4) 0.5595(2) 0.0590(14) Uani 1 1 d . . . . .
C01T C 0.4211(4) 0.1195(4) 0.6436(2) 0.0553(13) Uani 1 1 d . . . . .
C01U C 0.6914(4) 0.8676(4) 0.8280(2) 0.0612(15) Uani 1 1 d . . . . .
H01U H 0.726636 0.928202 0.847057 0.073 Uiso 1 1 calc R . . . .
C01V C 0.3924(4) 0.5963(4) 0.9111(2) 0.0631(15) Uani 1 1 d . . . . .
H01V H 0.351945 0.638301 0.908858 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7229(4) 0.6935(4) 0.6574(2) 0.0563(14) Uani 1 1 d . . . . .
C01X C 0.8023(4) 0.3438(4) 0.7258(2) 0.0619(15) Uani 1 1 d . . . . .
C01Y C 0.7699(4) 0.7729(4) 0.8956(2) 0.0558(13) Uani 1 1 d . . . . .
C01Z C 0.7410(4) 0.3473(4) 0.9158(2) 0.0563(13) Uani 1 1 d . . . . .
H01Z H 0.795831 0.321865 0.915712 0.068 Uiso 1 1 calc R . . . .
C020 C 0.3731(5) 0.0360(4) 0.6087(2) 0.0639(15) Uani 1 1 d . . . . .
H020 H 0.312141 0.030499 0.585844 0.077 Uiso 1 1 calc R . . . .
C021 C 0.8982(4) 0.3889(4) 0.7054(2) 0.0622(15) Uani 1 1 d . . . . .
C022 C 0.6600(4) 0.3023(4) 0.9433(2) 0.0565(13) Uani 1 1 d . . . . .
H022 H 0.657485 0.243950 0.960858 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1138(4) 0.6906(4) 0.7212(2) 0.0593(14) Uani 1 1 d . . . . .
C024 C 0.6358(4) 0.6466(4) 0.6230(2) 0.0570(14) Uani 1 1 d . . . . .
H024 H 0.585334 0.672615 0.607307 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2815(4) 0.1937(4) 0.6211(2) 0.0600(14) Uani 1 1 d . . . . .
H025 H 0.242073 0.135172 0.601216 0.072 Uiso 1 1 calc R . . . .
C026 C 0.4367(4) 0.2055(4) 0.8318(2) 0.0567(13) Uani 1 1 d . . . . .
C027 C 0.4165(4) -0.0382(4) 0.6083(2) 0.0620(15) Uani 1 1 d . . . . .
H027 H 0.385634 -0.095771 0.585480 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6674(5) 0.2710(4) 0.7660(2) 0.0602(14) Uani 1 1 d . . . . .
C029 C 0.3503(4) 0.2450(4) 0.8327(2) 0.0621(14) Uani 1 1 d . . . . .
C02A C 0.6212(4) 0.8614(4) 0.7815(2) 0.0593(14) Uani 1 1 d . . . . .
H02A H 0.608049 0.918600 0.769446 0.071 Uiso 1 1 calc R . . . .
C02B C 0.9131(4) 0.4871(4) 0.8496(2) 0.0503(12) Uani 1 1 d . . . . .
H02B H 0.948847 0.446243 0.865494 0.060 Uiso 1 1 calc R . . . .
C02C C 0.4294(5) 0.3554(5) 0.5331(2) 0.0702(17) Uani 1 1 d . . . . .
H02C H 0.362702 0.341282 0.515192 0.084 Uiso 1 1 calc R . . . .
C02D C 0.8754(4) 0.7360(4) 0.9902(2) 0.0633(15) Uani 1 1 d . . . . .
H02D H 0.909356 0.721635 1.023204 0.076 Uiso 1 1 calc R . . . .
C02E C 1.0391(4) 0.5963(4) 0.7906(2) 0.0571(14) Uani 1 1 d . . . . .
C02F C 0.5752(4) 0.4649(4) 0.5873(2) 0.0581(14) Uani 1 1 d . . . . .
C02G C 0.8059(5) 0.6608(5) 0.9549(2) 0.0649(15) Uani 1 1 d . . . . .
H02G H 0.795223 0.595764 0.964559 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4781(5) 0.4475(4) 0.5597(2) 0.0635(15) Uani 1 1 d . . . . .
H02H H 0.446025 0.496487 0.558928 0.076 Uiso 1 1 calc R . . . .
C02I C 0.3059(4) 0.3572(4) 0.6545(2) 0.0619(15) Uani 1 1 d . . . . .
H02I H 0.283729 0.412652 0.656848 0.074 Uiso 1 1 calc R . . . .
C02J C 0.8395(4) 0.8493(4) 0.9289(2) 0.0573(13) Uani 1 1 d . . . . .
H02J H 0.849905 0.914283 0.919127 0.069 Uiso 1 1 calc R . . . .
C02K C 0.6386(4) 0.2451(4) 0.5612(2) 0.0606(14) Uani 1 1 d . . . . .
C02L C 0.9332(5) 0.5222(5) 0.5812(2) 0.0659(16) Uani 1 1 d . . . . .
C02M C 0.9437(4) 0.5587(4) 0.8145(2) 0.0552(13) Uani 1 1 d . . . . .
C02N C 1.1649(5) 0.7841(4) 0.6369(2) 0.0653(16) Uani 1 1 d . . . . .
H02N H 1.230213 0.777143 0.643315 0.078 Uiso 1 1 calc R . . . .
C02O C 0.8924(4) 0.8299(4) 0.9755(3) 0.0651(15) Uani 1 1 d . . . . .
H02O H 0.940631 0.881258 0.997614 0.078 Uiso 1 1 calc R . . . .
C02P C 0.3607(4) 0.5104(4) 0.9365(2) 0.0593(14) Uani 1 1 d . . . . .
H02P H 0.298558 0.491865 0.951683 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9597(4) 0.9043(4) 0.7929(3) 0.0628(15) Uani 1 1 d . . . . .
C02R C 0.9642(4) 0.4807(5) 0.6316(2) 0.0656(15) Uani 1 1 d . . . . .
C02S C 0.6013(5) 0.1403(4) 0.8278(2) 0.0639(15) Uani 1 1 d . . . . .
H02S H 0.658463 0.118850 0.825935 0.077 Uiso 1 1 calc R . . . .
C02T C 0.4778(5) 0.2856(5) 0.5327(2) 0.0668(16) Uani 1 1 d . . . . .
H02T H 0.445472 0.223777 0.514404 0.080 Uiso 1 1 calc R . . . .
C02U C 0.7315(5) 0.8701(4) 0.6596(3) 0.0667(16) Uani 1 1 d . . . . .
H02U H 0.680297 0.859831 0.629194 0.080 Uiso 1 1 calc R . . . .
C02V C 1.0949(4) 0.7485(4) 0.6728(2) 0.0621(15) Uani 1 1 d . . . . .
C02W C 0.9971(5) 0.9803(4) 0.8327(3) 0.0695(17) Uani 1 1 d . . . . .
H02W H 0.972857 1.034638 0.829944 0.083 Uiso 1 1 calc R . . . .
C02X C 0.7925(5) 0.5241(4) 0.5205(2) 0.0660(15) Uani 1 1 d . . . . .
H02X H 0.721834 0.502180 0.510027 0.079 Uiso 1 1 calc R . . . .
C02Y C 0.6105(5) 0.1506(4) 0.5385(2) 0.0702(17) Uani 1 1 d . . . . .
H02Y H 0.543772 0.120283 0.521593 0.084 Uiso 1 1 calc R . . . .
C02Z C 1.2068(4) 0.6784(5) 0.7385(3) 0.0651(15) Uani 1 1 d . . . . .
H02Z H 1.263428 0.705520 0.719362 0.078 Uiso 1 1 calc R . . . .
C030 C 1.1305(4) 0.5832(4) 0.8109(2) 0.0607(14) Uani 1 1 d . . . . .
H030 H 1.135012 0.546161 0.842265 0.073 Uiso 1 1 calc R . . . .
C031 C 0.7722(4) 0.2896(4) 0.7709(2) 0.0568(14) Uani 1 1 d . . . . .
H031 H 0.813370 0.269729 0.798713 0.068 Uiso 1 1 calc R . . . .
C032 C 0.8802(4) 0.8983(4) 0.7467(2) 0.0599(14) Uani 1 1 d . . . . .
C033 C 1.2140(4) 0.6249(5) 0.7848(2) 0.0664(15) Uani 1 1 d . . . . .
H033 H 1.276946 0.617190 0.798374 0.080 Uiso 1 1 calc R . . . .
C034 C 0.7997(5) 0.2378(4) 0.5904(2) 0.0641(15) Uani 1 1 d . . . . .
H034 H 0.865541 0.266760 0.608920 0.077 Uiso 1 1 calc R . . . .
C035 C 0.5242(5) 0.0918(5) 0.8582(3) 0.0699(16) Uani 1 1 d . . . . .
H035 H 0.527583 0.036479 0.877491 0.084 Uiso 1 1 calc R . . . .
C036 C 0.8511(5) 0.9768(4) 0.7290(3) 0.0653(15) Uani 1 1 d . . . . .
H036 H 0.881078 1.039340 0.746966 0.078 Uiso 1 1 calc R . . . .
C037 C 0.2441(5) 0.2718(5) 0.6247(2) 0.0682(16) Uani 1 1 d . . . . .
H037 H 0.178779 0.267686 0.607604 0.082 Uiso 1 1 calc R . . . .
N038 N 0.6355(4) 0.7813(5) 1.0035(3) 0.0892(18) Uani 1 1 d . . . . .
C039 C 0.7771(5) 0.9616(4) 0.6843(3) 0.0677(16) Uani 1 1 d . . . . .
H039 H 0.757560 1.014734 0.670582 0.081 Uiso 1 1 calc R . . . .
C03A C 0.7763(6) 0.1462(5) 0.5669(3) 0.0756(18) Uani 1 1 d . . . . .
H03A H 0.826058 0.113924 0.568680 0.091 Uiso 1 1 calc R . . . .
C03B C 0.9930(5) 0.3838(5) 0.7244(3) 0.0738(17) Uani 1 1 d . . . . .
H03B H 1.001817 0.348433 0.755958 0.089 Uiso 1 1 calc R . . . .
C03C C 1.0686(5) 0.9795(5) 0.8763(3) 0.0696(16) Uani 1 1 d . . . . .
H03C H 1.091787 1.031030 0.904018 0.084 Uiso 1 1 calc R . . . .
C03D C 1.1380(4) 0.8309(4) 0.5909(2) 0.0635(15) Uani 1 1 d . . . . .
H03D H 1.184442 0.855397 0.565156 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1053(5) 0.9007(5) 0.8781(3) 0.0707(16) Uani 1 1 d . . . . .
H03E H 1.156717 0.897582 0.906121 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4436(5) 0.1261(5) 0.8596(3) 0.0695(16) Uani 1 1 d . . . . .
H03F H 0.391014 0.094011 0.880416 0.083 Uiso 1 1 calc R . . . .
C03G C 1.0639(5) 0.8270(5) 0.8375(3) 0.0686(16) Uani 1 1 d . . . . .
H03G H 1.087918 0.772509 0.839357 0.082 Uiso 1 1 calc R . . . .
C03H C 1.0832(5) 0.6560(5) 0.9652(3) 0.0745(18) Uani 1 1 d . . . . .
H03H H 1.025719 0.654583 0.938225 0.112 Uiso 1 1 calc GR . . . .
H03N H 1.143005 0.706538 0.956657 0.112 Uiso 1 1 calc GR . . . .
H03V H 1.068699 0.669854 1.002526 0.112 Uiso 1 1 calc GR . . . .
C03I C 0.5056(5) -0.0263(5) 0.6418(3) 0.0692(16) Uani 1 1 d . . . . .
H03I H 0.536716 -0.076055 0.642383 0.083 Uiso 1 1 calc R . . . .
C03J C 0.9963(5) 0.5839(5) 0.5492(3) 0.0735(17) Uani 1 1 d . . . . .
H03J H 1.067012 0.603427 0.559193 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0737(5) 0.4294(5) 0.6979(3) 0.0730(17) Uani 1 1 d . . . . .
H03K H 1.138868 0.427865 0.711980 0.088 Uiso 1 1 calc R . . . .
C03L C 0.6821(5) 0.1004(5) 0.5409(3) 0.0718(17) Uani 1 1 d . . . . .
H03L H 0.665369 0.036411 0.524931 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1977(5) 0.3260(5) 0.8356(3) 0.0700(16) Uani 1 1 d . . . . .
H03M H 0.146430 0.356027 0.836314 0.084 Uiso 1 1 calc R . . . .
C03N C 0.6361(5) 0.8564(6) 0.9908(3) 0.0774(18) Uani 1 1 d . . . . .
C03O C 0.9763(5) 0.8023(5) 0.6225(3) 0.0758(18) Uani 1 1 d . . . . .
H03O H 0.910390 0.807989 0.616918 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9550(6) 0.6176(5) 0.5017(3) 0.084(2) Uani 1 1 d . . . . .
H03P H 0.997294 0.661684 0.479717 0.101 Uiso 1 1 calc R . . . .
C03Q C 0.2818(5) 0.3669(5) 0.8110(3) 0.0751(18) Uani 1 1 d . . . . .
H03Q H 0.286837 0.425995 0.793811 0.090 Uiso 1 1 calc R . . . .
C03R C 0.8517(5) 0.5858(5) 0.4872(3) 0.0747(18) Uani 1 1 d . . . . .
H03R H 0.822382 0.606375 0.454575 0.090 Uiso 1 1 calc R . . . .
C03S C 0.2667(5) 0.1997(5) 0.8585(3) 0.090(2) Uani 1 1 d . . . . .
H03S H 0.262248 0.140789 0.875861 0.108 Uiso 1 1 calc R . . . .
C03T C 1.0611(4) 0.4788(5) 0.6499(3) 0.0710(17) Uani 1 1 d . . . . .
H03T H 1.116513 0.509774 0.630710 0.085 Uiso 1 1 calc R . . . .
C03U C 0.5494(5) 0.0582(5) 0.6745(3) 0.0752(18) Uani 1 1 d . . . . .
H03U H 0.611504 0.065804 0.696705 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3394(5) 0.6655(5) 0.5945(3) 0.0582(16) Uani 1 1 d . . . . .
C03W C 1.0430(5) 0.8409(5) 0.5833(3) 0.0713(17) Uani 1 1 d . . . . .
H03W H 1.022937 0.872877 0.552643 0.086 Uiso 1 1 calc R . . . .
C03X C 0.1901(5) 0.2406(5) 0.8589(3) 0.086(2) Uani 1 1 d . . . . .
H03X H 0.131727 0.208728 0.875532 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8094(5) 0.9086(5) 0.5182(3) 0.0629(17) Uani 1 1 d . . . . .
B03Z B 0.8785(6) 0.1552(6) 0.8976(3) 0.0709(19) Uani 1 1 d . . . . .
C040 C 0.6395(6) 0.9534(5) 0.9745(3) 0.091(2) Uani 1 1 d . . . . .
H04A H 0.591963 0.948547 0.941208 0.137 Uiso 1 1 calc GR . . . .
H04B H 0.707627 0.988549 0.966730 0.137 Uiso 1 1 calc GR . . . .
H04C H 0.621258 0.988277 1.004622 0.137 Uiso 1 1 calc GR . . . .
B041 B 1.3596(6) 0.8397(6) 0.9064(3) 0.075(2) Uani 1 1 d . . . . .
N042 N 1.2017(8) 1.0018(12) 0.7485(6) 0.215(7) Uani 1 1 d . . . . .
C043 C 1.2668(10) 0.9699(9) 0.7535(4) 0.127(4) Uani 1 1 d . . . . .
C044 C 1.3538(9) 0.9280(8) 0.7557(4) 0.143(4) Uani 1 1 d . . . . .
H04D H 1.347014 0.887408 0.721841 0.215 Uiso 1 1 calc GR . . . .
H04E H 1.353271 0.888760 0.787940 0.215 Uiso 1 1 calc GR . . . .
H04F H 1.417349 0.980857 0.758620 0.215 Uiso 1 1 calc GR . . . .
N045 N 0.9929(7) 1.1960(8) 0.6527(8) 0.252(8) Uani 1 1 d . . . . .
C046 C 1.0582(8) 1.0536(8) 0.6521(6) 0.183(6) Uani 1 1 d . . . . .
H04G H 1.091605 1.053895 0.618707 0.274 Uiso 1 1 calc GR . . . .
H04H H 1.002038 0.993678 0.651352 0.274 Uiso 1 1 calc GR . . . .
H04I H 1.106324 1.057467 0.684956 0.274 Uiso 1 1 calc GR . . . .
C047 C 1.0223(8) 1.1321(8) 0.6537(8) 0.188(7) 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 79.88(18) . . ?
N00C Fe01 N00N 174.56(18) . . ?
N00C Fe01 N00P 101.1(2) . . ?
N00C Fe01 N00S 79.78(17) . . ?
N00C Fe01 N00X 98.54(19) . . ?
N00K Fe01 N00S 159.65(18) . . ?
N00N Fe01 N00K 94.86(18) . . ?
N00N Fe01 N00P 80.0(2) . . ?
N00N Fe01 N00S 105.46(18) . . ?
N00N Fe01 N00X 80.41(19) . . ?
N00P Fe01 N00K 87.94(18) . . ?
N00P Fe01 N00S 96.49(17) . . ?
N00P Fe01 N00X 160.36(18) . . ?
N00X Fe01 N00K 94.59(18) . . ?
N00X Fe01 N00S 87.89(18) . . ?
N00M Fe02 N00L 87.25(19) . . ?
N00M Fe02 N00Y 94.87(18) . . ?
N00U Fe02 N00L 104.8(2) . . ?
N00U Fe02 N00M 80.0(2) . . ?
N00U Fe02 N00Y 95.2(2) . . ?
N00U Fe02 N00Z 80.4(2) . . ?
N00U Fe02 N012 174.6(2) . . ?
N00Y Fe02 N00L 159.9(2) . . ?
N00Z Fe02 N00L 96.19(18) . . ?
N00Z Fe02 N00M 160.3(2) . . ?
N00Z Fe02 N00Y 88.53(18) . . ?
N012 Fe02 N00L 80.5(2) . . ?
N012 Fe02 N00M 99.15(19) . . ?
N012 Fe02 N00Y 79.5(2) . . ?
N012 Fe02 N00Z 100.57(19) . . ?
N00O Fe03 N00Q 150.7(2) . . ?
N00O Fe03 N00W 123.83(17) . . ?
N00O Fe03 N011 77.50(16) . . ?
N00O Fe03 N013 72.48(16) . . ?
N00O Fe03 N014 85.41(17) . . ?
N00Q Fe03 N00W 77.5(2) . . ?
N00Q Fe03 N011 120.42(17) . . ?
N00Q Fe03 N013 88.72(17) . . ?
N00Q Fe03 N014 72.42(19) . . ?
N00W Fe03 N011 102.37(18) . . ?
N00W Fe03 N013 91.19(18) . . ?
N00W Fe03 N014 149.81(17) . . ?
N011 Fe03 N013 149.71(17) . . ?
N011 Fe03 N014 90.37(17) . . ?
N013 Fe03 N014 91.14(18) . . ?
C01C N00C Fe01 120.3(3) . . ?
C01C N00C C01E 119.5(5) . . ?
C01E N00C Fe01 120.1(4) . . ?
C019 N00K Fe01 127.4(4) . . ?
C019 N00K C01J 118.0(5) . . ?
C01J N00K Fe01 114.5(3) . . ?
N00W N00L Fe02 136.9(4) . . ?
C01F N00L Fe02 113.4(4) . . ?
C01F N00L N00W 107.8(5) . . ?
C02L N00M Fe02 114.4(4) . . ?
C02X N00M Fe02 127.1(4) . . ?
C02X N00M C02L 118.2(5) . . ?
C01B N00N Fe01 118.3(4) . . ?
C01G N00N Fe01 119.8(4) . . ?
C01G N00N C01B 120.9(5) . . ?
C023 N00O Fe03 121.3(4) . . ?
C023 N00O C02E 119.8(5) . . ?
C02E N00O Fe03 116.7(3) . . ?
N00V N00P Fe01 139.1(4) . . ?
C01A N00P Fe01 116.6(4) . . ?
C01A N00P N00V 103.8(5) . . ?
C01Q N00Q Fe03 116.0(4) . . ?
C01Q N00Q C032 120.5(5) . . ?
C032 N00Q Fe03 121.4(4) . . ?
C01K N00R C01H 116.5(5) . . ?
N011 N00S Fe01 138.9(3) . . ?
C01D N00S Fe01 112.7(3) . . ?
C01D N00S N011 106.3(4) . . ?
N00Z N00T C028 111.9(5) . . ?
C021 N00U Fe02 118.1(4) . . ?
C02R N00U Fe02 120.8(4) . . ?
C02R N00U C021 120.2(5) . . ?
N00P N00V C01M 111.9(5) . . ?
N00L N00W Fe03 141.1(4) . . ?
N00L N00W C01W 105.7(5) . . ?
C01W N00W Fe03 112.8(4) . . ?
C01Y N00X Fe01 114.7(4) . . ?
C02G N00X Fe01 127.7(4) . . ?
C02G N00X C01Y 117.4(5) . . ?
C02K N00Y Fe02 114.9(4) . . ?
C034 N00Y Fe02 128.4(4) . . ?
C034 N00Y C02K 116.6(5) . . ?
N00T N00Z Fe02 138.3(4) . . ?
C01X N00Z Fe02 116.3(4) . . ?
C01X N00Z N00T 105.0(5) . . ?
C018 N010 C026 118.4(5) . . ?
N00S N011 Fe03 138.5(3) . . ?
N00S N011 C02M 106.8(4) . . ?
C02M N011 Fe03 113.0(3) . . ?
C01S N012 Fe02 120.8(4) . . ?
C01S N012 C02F 120.4(5) . . ?
C02F N012 Fe02 118.8(4) . . ?
C02V N013 Fe03 116.7(4) . . ?
C03O N013 Fe03 126.9(4) . . ?
C03O N013 C02V 116.5(5) . . ?
C02Q N014 Fe03 114.6(4) . . ?
C03G N014 Fe03 128.1(4) . . ?
C03G N014 C02Q 116.8(5) . . ?
C01T N016 C03U 117.5(6) . . ?
N010 C018 C028 116.9(5) . . ?
N010 C018 C02S 122.6(5) . . ?
C02S C018 C028 120.5(5) . . ?
N00K C019 C01V 121.9(5) . . ?
N00P C01A C01B 113.0(5) . . ?
N00P C01A C01P 112.2(5) . . ?
C01P C01A C01B 134.8(5) . . ?
N00N C01B C01A 111.0(5) . . ?
N00N C01B C01N 120.1(5) . . ?
C01N C01B C01A 128.8(5) . . ?
N00C C01C C01J 110.9(5) . . ?
N00C C01C C01R 121.7(5) . . ?
C01R C01C C01J 127.4(5) . . ?
N00S C01D C01E 115.6(5) . . ?
N00S C01D C02B 112.4(5) . . ?
C02B C01D C01E 132.0(5) . . ?
N00C C01E C01D 110.2(5) . . ?
N00C C01E C01Z 120.8(5) . . ?
C01Z C01E C01D 128.9(5) . . ?
N00L C01F C024 111.1(5) . . ?
N00L C01F C02F 113.8(5) . . ?
C024 C01F C02F 135.0(6) . . ?
N00N C01G C01U 121.5(5) . . ?
N00N C01G C01Y 111.2(5) . . ?
C01U C01G C01Y 127.1(5) . . ?
N00R C01H C01T 114.5(5) . . ?
C025 C01H N00R 123.5(5) . . ?
C025 C01H C01T 122.0(5) . . ?
C029 N01I C03Q 116.7(6) . . ?
N00K C01J C01C 113.8(5) . . ?
N00K C01J C01O 122.2(5) . . ?
C01O C01J C01C 123.9(5) . . ?
N00R C01K C01M 116.9(5) . . ?
N00R C01K C02I 123.3(5) . . ?
C02I C01K C01M 119.8(5) . . ?
N015 C01L C03H 179.7(7) . . ?
N00V C01M C01K 120.4(5) . . ?
C01P C01M N00V 106.9(5) . . ?
C01P C01M C01K 132.7(6) . . ?
C02A C01N C01B 117.7(6) . . ?
C01J C01O C02P 119.5(5) . . ?
C01M C01P C01A 105.2(5) . . ?
N00Q C01Q C01W 113.9(5) . . ?
N00Q C01Q C02U 120.4(6) . . ?
C02U C01Q C01W 125.6(6) . . ?
C01C C01R C022 118.6(5) . . ?
N012 C01S C02K 111.7(5) . . ?
N012 C01S C02T 122.2(6) . . ?
C02T C01S C02K 126.0(6) . . ?
N016 C01T C01H 116.4(5) . . ?
N016 C01T C020 122.9(5) . . ?
C020 C01T C01H 120.7(5) . . ?
C01G C01U C02A 118.4(6) . . ?
C02P C01V C019 120.7(5) . . ?
N00W C01W C01Q 117.9(5) . . ?
N00W C01W C024 111.7(5) . . ?
C024 C01W C01Q 130.4(5) . . ?
N00Z C01X C021 113.0(5) . . ?
N00Z C01X C031 112.0(5) . . ?
C031 C01X C021 135.0(6) . . ?
N00X C01Y C01G 113.3(5) . . ?
N00X C01Y C02J 121.4(5) . . ?
C02J C01Y C01G 125.3(5) . . ?
C022 C01Z C01E 119.2(5) . . ?
C027 C020 C01T 118.6(6) . . ?
N00U C021 C01X 111.0(5) . . ?
C03B C021 N00U 119.5(6) . . ?
C03B C021 C01X 129.3(6) . . ?
C01Z C022 C01R 120.2(5) . . ?
N00O C023 C02V 114.0(5) . . ?
N00O C023 C02Z 122.1(5) . . ?
C02Z C023 C02V 123.9(5) . . ?
C01F C024 C01W 103.7(5) . . ?
C01H C025 C037 119.4(6) . . ?
N010 C026 C029 116.4(5) . . ?
C03F C026 N010 120.3(5) . . ?
C03F C026 C029 123.2(5) . . ?
C03I C027 C020 118.5(6) . . ?
N00T C028 C018 121.1(5) . . ?
N00T C028 C031 106.5(5) . . ?
C031 C028 C018 132.3(5) . . ?
N01I C029 C026 116.3(5) . . ?
N01I C029 C03S 121.5(5) . . ?
C03S C029 C026 122.2(6) . . ?
C01N C02A C01U 121.4(5) . . ?
C02M C02B C01D 102.9(5) . . ?
C02T C02C C02H 120.6(6) . . ?
C02O C02D C02G 118.5(6) . . ?
N00O C02E C02M 113.3(5) . . ?
N00O C02E C030 121.1(5) . . ?
C030 C02E C02M 125.6(5) . . ?
N012 C02F C01F 112.0(5) . . ?
N012 C02F C02H 120.1(5) . . ?
C02H C02F C01F 127.9(5) . . ?
N00X C02G C02D 122.9(6) . . ?
C02F C02H C02C 118.2(6) . . ?
C01K C02I C037 119.1(6) . . ?
C02O C02J C01Y 119.9(6) . . ?
N00Y C02K C01S 112.6(5) . . ?
N00Y C02K C02Y 121.9(6) . . ?
C02Y C02K C01S 125.5(6) . . ?
N00M C02L C02R 112.8(5) . . ?
C03J C02L N00M 121.2(6) . . ?
C03J C02L C02R 125.9(6) . . ?
N011 C02M C02E 117.0(5) . . ?
C02B C02M N011 111.7(5) . . ?
C02B C02M C02E 131.3(5) . . ?
C02V C02N C03D 118.7(5) . . ?
C02J C02O C02D 119.8(6) . . ?
C01V C02P C01O 117.5(5) . . ?
N014 C02Q C02W 120.3(6) . . ?
N014 C02Q C032 114.7(5) . . ?
C02W C02Q C032 124.9(5) . . ?
N00U C02R C02L 111.1(5) . . ?
N00U C02R C03T 122.2(6) . . ?
C03T C02R C02L 126.6(6) . . ?
C035 C02S C018 118.3(5) . . ?
C01S C02T C02C 118.4(6) . . ?
C039 C02U C01Q 119.0(6) . . ?
N013 C02V C023 113.2(5) . . ?
N013 C02V C02N 124.0(6) . . ?
C02N C02V C023 122.7(5) . . ?
C03C C02W C02Q 122.0(6) . . ?
N00M C02X C03R 123.0(6) . . ?
C02K C02Y C03L 119.2(6) . . ?
C033 C02Z C023 117.8(5) . . ?
C033 C030 C02E 118.8(5) . . ?
C01X C031 C028 104.6(5) . . ?
N00Q C032 C02Q 114.7(5) . . ?
N00Q C032 C036 121.3(6) . . ?
C036 C032 C02Q 124.0(6) . . ?
C030 C033 C02Z 120.4(6) . . ?
N00Y C034 C03A 123.4(6) . . ?
C03F C035 C02S 118.4(6) . . ?
C032 C036 C039 118.1(6) . . ?
C025 C037 C02I 118.0(6) . . ?
C02U C039 C036 120.7(6) . . ?
C03L C03A C034 120.7(6) . . ?
C03K C03B C021 120.0(6) . . ?
C02W C03C C03E 117.7(6) . . ?
C03W C03D C02N 119.1(5) . . ?
C03G C03E C03C 117.1(6) . . ?
C035 C03F C026 121.9(6) . . ?
N014 C03G C03E 126.0(6) . . ?
C027 C03I C03U 119.8(6) . . ?
C02L C03J C03P 119.3(6) . . ?
C03B C03K C03T 120.6(6) . . ?
C03A C03L C02Y 118.2(6) . . ?
C03X C03M C03Q 117.2(6) . . ?
N038 C03N C040 178.6(8) . . ?
N013 C03O C03W 123.5(6) . . ?
C03R C03P C03J 119.2(7) . . ?
C03M C03Q N01I 124.7(6) . . ?
C02X C03R C03P 119.0(7) . . ?
C03X C03S C029 119.5(6) . . ?
C02R C03T C03K 117.5(6) . . ?
N016 C03U C03I 122.7(6) . . ?
F006 B03V F00I 105.8(5) . . ?
F007 B03V F006 112.0(5) . . ?
F007 B03V F00B 110.0(5) . . ?
F007 B03V F00I 110.1(5) . . ?
F00B B03V F006 111.3(6) . . ?
F00B B03V F00I 107.4(5) . . ?
C03D C03W C03O 118.2(6) . . ?
C03M C03X C03S 120.3(7) . . ?
F005 B03Y F004 108.5(5) . . ?
F005 B03Y F008 107.6(5) . . ?
F008 B03Y F004 109.1(5) . . ?
F00A B03Y F004 110.4(5) . . ?
F00A B03Y F005 110.6(5) . . ?
F00A B03Y F008 110.5(6) . . ?
F009 B03Z F00G 109.0(6) . . ?
F00E B03Z F009 108.3(5) . . ?
F00E B03Z F00G 111.0(6) . . ?
F00H B03Z F009 111.9(6) . . ?
F00H B03Z F00E 109.4(6) . . ?
F00H B03Z F00G 107.3(5) . . ?
F00F B041 F00D 111.3(7) . . ?
F00F B041 F017 107.7(6) . . ?
F00J B041 F00D 111.6(6) . . ?
F00J B041 F00F 112.4(6) . . ?
F00J B041 F017 107.1(7) . . ?
F017 B041 F00D 106.4(6) . . ?
N042 C043 C044 175.8(12) . . ?
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 1.894(4) . ?
Fe01 N00K 2.014(4) . ?
Fe01 N00N 1.901(5) . ?
Fe01 N00P 1.956(5) . ?
Fe01 N00S 2.027(4) . ?
Fe01 N00X 1.971(5) . ?
Fe02 N00L 2.006(5) . ?
Fe02 N00M 1.979(5) . ?
Fe02 N00U 1.889(5) . ?
Fe02 N00Y 2.004(5) . ?
Fe02 N00Z 1.959(5) . ?
Fe02 N012 1.900(5) . ?
Fe03 N00O 2.118(4) . ?
Fe03 N00Q 2.122(5) . ?
Fe03 N00W 2.137(5) . ?
Fe03 N011 2.145(5) . ?
Fe03 N013 2.263(5) . ?
Fe03 N014 2.327(5) . ?
F004 B03Y 1.403(7) . ?
F005 B03Y 1.396(8) . ?
F006 B03V 1.393(8) . ?
F007 B03V 1.365(7) . ?
F008 B03Y 1.397(8) . ?
F009 B03Z 1.390(8) . ?
F00A B03Y 1.370(8) . ?
F00B B03V 1.386(7) . ?
N00C C01C 1.360(7) . ?
N00C C01E 1.372(6) . ?
F00D B041 1.401(8) . ?
F00E B03Z 1.383(8) . ?
F00F B041 1.370(9) . ?
F00G B03Z 1.393(8) . ?
F00H B03Z 1.370(9) . ?
F00I B03V 1.396(8) . ?
F00J B041 1.346(8) . ?
N00K C019 1.352(6) . ?
N00K C01J 1.355(7) . ?
N00L N00W 1.376(7) . ?
N00L C01F 1.371(7) . ?
N00M C02L 1.383(7) . ?
N00M C02X 1.350(7) . ?
N00N C01B 1.384(7) . ?
N00N C01G 1.346(7) . ?
N00O C023 1.341(7) . ?
N00O C02E 1.357(7) . ?
N00P N00V 1.363(6) . ?
N00P C01A 1.354(7) . ?
N00Q C01Q 1.353(7) . ?
N00Q C032 1.354(8) . ?
N00R C01H 1.369(7) . ?
N00R C01K 1.359(7) . ?
N00S N011 1.372(6) . ?
N00S C01D 1.353(7) . ?
N00T N00Z 1.354(6) . ?
N00T C028 1.367(7) . ?
N00U C021 1.392(7) . ?
N00U C02R 1.333(7) . ?
N00V C01M 1.376(7) . ?
N00W C01W 1.382(7) . ?
N00X C01Y 1.379(7) . ?
N00X C02G 1.348(7) . ?
N00Y C02K 1.384(7) . ?
N00Y C034 1.359(7) . ?
N00Z C01X 1.351(7) . ?
N010 C018 1.352(6) . ?
N010 C026 1.377(7) . ?
N011 C02M 1.380(6) . ?
N012 C01S 1.347(7) . ?
N012 C02F 1.370(7) . ?
N013 C02V 1.360(7) . ?
N013 C03O 1.344(7) . ?
N014 C02Q 1.361(7) . ?
N014 C03G 1.338(7) . ?
N015 C01L 1.141(7) . ?
N016 C01T 1.338(7) . ?
N016 C03U 1.359(7) . ?
F017 B041 1.396(9) . ?
C018 C028 1.443(7) . ?
C018 C02S 1.399(7) . ?
C019 C01V 1.379(7) . ?
C01A C01B 1.453(8) . ?
C01A C01P 1.395(7) . ?
C01B C01N 1.403(7) . ?
C01C C01J 1.477(7) . ?
C01C C01R 1.380(7) . ?
C01D C01E 1.448(7) . ?
C01D C02B 1.389(7) . ?
C01E C01Z 1.387(7) . ?
C01F C024 1.377(8) . ?
C01F C02F 1.448(8) . ?
C01G C01U 1.373(7) . ?
C01G C01Y 1.460(8) . ?
C01H C01T 1.523(7) . ?
C01H C025 1.365(8) . ?
N01I C029 1.334(7) . ?
N01I C03Q 1.370(7) . ?
C01J C01O 1.385(7) . ?
C01K C01M 1.462(8) . ?
C01K C02I 1.370(7) . ?
C01L C03H 1.449(9) . ?
C01M C01P 1.373(8) . ?
C01N C02A 1.391(8) . ?
C01O C02P 1.398(7) . ?
C01Q C01W 1.454(8) . ?
C01Q C02U 1.389(8) . ?
C01R C022 1.398(7) . ?
C01S C02K 1.465(8) . ?
C01S C02T 1.378(8) . ?
C01T C020 1.408(8) . ?
C01U C02A 1.401(8) . ?
C01V C02P 1.377(8) . ?
C01W C024 1.383(8) . ?
C01X C021 1.456(8) . ?
C01X C031 1.391(8) . ?
C01Y C02J 1.406(8) . ?
C01Z C022 1.380(8) . ?
C020 C027 1.390(8) . ?
C021 C03B 1.388(8) . ?
C023 C02V 1.507(8) . ?
C023 C02Z 1.394(8) . ?
C025 C037 1.391(8) . ?
C026 C029 1.494(7) . ?
C026 C03F 1.372(8) . ?
C027 C03I 1.381(8) . ?
C028 C031 1.406(8) . ?
C029 C03S 1.384(8) . ?
C02B C02M 1.359(7) . ?
C02C C02H 1.409(9) . ?
C02C C02T 1.381(8) . ?
C02D C02G 1.419(8) . ?
C02D C02O 1.374(8) . ?
C02E C02M 1.475(8) . ?
C02E C030 1.394(7) . ?
C02F C02H 1.401(8) . ?
C02I C037 1.410(8) . ?
C02J C02O 1.369(8) . ?
C02K C02Y 1.390(8) . ?
C02L C02R 1.460(9) . ?
C02L C03J 1.377(9) . ?
C02N C02V 1.377(8) . ?
C02N C03D 1.400(8) . ?
C02Q C02W 1.387(8) . ?
C02Q C032 1.478(8) . ?
C02R C03T 1.395(8) . ?
C02S C035 1.397(8) . ?
C02U C039 1.379(8) . ?
C02W C03C 1.383(8) . ?
C02X C03R 1.370(8) . ?
C02Y C03L 1.407(8) . ?
C02Z C033 1.394(8) . ?
C030 C033 1.378(8) . ?
C032 C036 1.385(8) . ?
C034 C03A 1.365(8) . ?
C035 C03F 1.372(8) . ?
C036 C039 1.385(8) . ?
N038 C03N 1.137(9) . ?
C03A C03L 1.364(9) . ?
C03B C03K 1.365(9) . ?
C03C C03E 1.390(8) . ?
C03D C03W 1.379(8) . ?
C03E C03G 1.382(9) . ?
C03I C03U 1.383(9) . ?
C03J C03P 1.402(9) . ?
C03K C03T 1.407(9) . ?
C03M C03Q 1.360(9) . ?
C03M C03X 1.355(9) . ?
C03N C040 1.460(10) . ?
C03O C03W 1.415(8) . ?
C03P C03R 1.387(9) . ?
C03S C03X 1.379(8) . ?
N042 C043 1.141(16) . ?
C043 C044 1.518(15) . ?
N045 C047 1.123(13) . ?
C046 C047 1.379(13) . ?
