#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709888.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_7709888
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 0.905
_diffrn_measured_fraction_theta_max 0.847
_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  0.3803
_diffrn_reflns_av_unetI/netI     1.0568
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.847
_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            142238
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         1.704
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0125(10)
_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   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.3589
_refine_ls_R_factor_gt           0.0934
_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)+(0.1750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7482
_reflns_number_total             17636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           TR_2017_Fe3_390nm_1_5mj_6ns
_cod_original_formula_sum        'C100 H74 B4 F16 Fe2.90 N28'
_cod_database_code               7709888
_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 0.66574(7) 0.58177(7) 0.85155(4) 0.0535(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75270(7) 0.42046(7) 0.62468(4) 0.0569(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90260(7) 0.69623(8) 0.73384(4) 0.0509(3) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9515(3) 0.56825(17) 0.0751(12) Uani 1 1 d . . . . .
F005 F 0.8317(3) 0.9746(3) 0.47750(16) 0.0745(11) Uani 1 1 d . . . . .
F006 F 0.3844(3) 0.7314(3) 0.6394(2) 0.0846(13) Uani 1 1 d . . . . .
F007 F 0.2783(4) 0.6997(4) 0.55783(17) 0.0905(15) Uani 1 1 d . . . . .
F008 F 0.7071(3) 0.8888(3) 0.52412(19) 0.0818(12) Uani 1 1 d . . . . .
F009 F 0.8330(4) 0.1069(4) 0.8477(2) 0.0980(16) Uani 1 1 d . . . . .
F00A F 0.8290(4) 0.8248(4) 0.5041(2) 0.0948(15) Uani 1 1 d . . . . .
F00B F 0.4104(3) 0.6410(4) 0.56720(19) 0.0973(16) Uani 1 1 d . . . . .
N00C N 0.6632(4) 0.4679(4) 0.8884(2) 0.0548(14) Uani 1 1 d . . . . .
F00D F 1.4264(4) 0.8246(4) 0.8708(2) 0.0985(16) Uani 1 1 d . . . . .
F00E F 0.9434(4) 0.1084(4) 0.9211(2) 0.1023(17) Uani 1 1 d . . . . .
F00F F 1.2705(3) 0.7659(4) 0.8998(3) 0.1022(17) Uani 1 1 d . . . . .
F00G F 0.8034(4) 0.1529(4) 0.9323(2) 0.1035(16) Uani 1 1 d . . . . .
F00H F 0.9300(4) 0.2508(4) 0.8907(2) 0.0950(15) Uani 1 1 d . . . . .
F00I F 0.2826(4) 0.5825(4) 0.6172(2) 0.0933(14) Uani 1 1 d . . . . .
F00J F 1.3461(4) 0.9275(3) 0.9007(2) 0.0951(15) Uani 1 1 d . . . . .
N00K N 0.5423(4) 0.5649(4) 0.8893(2) 0.0571(14) Uani 1 1 d . . . . .
N00L N 0.7250(4) 0.5437(4) 0.6458(2) 0.0615(15) Uani 1 1 d . . . . .
N00M N 0.8306(4) 0.4933(4) 0.5679(2) 0.0592(15) Uani 1 1 d . . . . .
N00N N 0.6590(4) 0.6974(4) 0.8182(2) 0.0585(14) Uani 1 1 d . . . . .
N00O N 1.0311(4) 0.6503(5) 0.7465(2) 0.0645(16) Uani 1 1 d . . . . .
N00P N 0.5783(4) 0.5280(4) 0.7825(2) 0.0595(15) Uani 1 1 d . . . . .
N00Q N 0.8361(5) 0.8072(4) 0.7233(3) 0.0643(16) Uani 1 1 d . . . . .
N00R N 0.4357(4) 0.2840(4) 0.6761(2) 0.0542(13) Uani 1 1 d . . . . .
N00S N 0.7902(4) 0.5567(4) 0.8280(2) 0.0575(14) Uani 1 1 d . . . . .
N00T N 0.6439(4) 0.3154(4) 0.7196(2) 0.0589(14) Uani 1 1 d . . . . .
H00T H 0.582485 0.315914 0.708042 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8862(4) 0.4385(4) 0.6575(3) 0.0628(15) Uani 1 1 d . . . . .
N00V N 0.5264(4) 0.4389(4) 0.7582(2) 0.0583(14) Uani 1 1 d . . . . .
H00V H 0.532619 0.383954 0.770032 0.070 Uiso 1 1 calc R . . . .
N00W N 0.7764(4) 0.6304(4) 0.6730(2) 0.0578(14) Uani 1 1 d . . . . .
N00X N 0.7553(4) 0.6792(4) 0.9078(2) 0.0561(14) Uani 1 1 d . . . . .
N00Y N 0.7335(4) 0.2898(4) 0.5885(2) 0.0580(14) Uani 1 1 d . . . . .
N00Z N 0.7236(4) 0.3585(4) 0.6937(2) 0.0568(14) Uani 1 1 d . . . . .
N010 N 0.5132(4) 0.2555(4) 0.8029(2) 0.0599(14) Uani 1 1 d . . . . .
N011 N 0.8697(4) 0.6032(4) 0.8006(2) 0.0568(14) Uani 1 1 d . . . . .
N012 N 0.6202(4) 0.3924(4) 0.5881(2) 0.0525(13) Uani 1 1 d . . . . .
N013 N 1.0003(4) 0.7571(5) 0.6678(3) 0.0675(17) Uani 1 1 d . . . . .
N014 N 0.9944(5) 0.8258(4) 0.7953(3) 0.0683(17) Uani 1 1 d . . . . .
N015 N 1.1154(5) 0.4897(5) 0.9600(3) 0.0722(17) Uani 1 1 d . . . . .
N016 N 0.5079(5) 0.1317(5) 0.6754(3) 0.0699(16) Uani 1 1 d . . . . .
F017 F 1.4069(4) 0.8401(4) 0.9602(2) 0.1069(17) Uani 1 1 d . . . . .
C018 C 0.5920(5) 0.2208(5) 0.8003(2) 0.0509(15) Uani 1 1 d . . . . .
C019 C 0.4839(5) 0.6234(5) 0.8883(3) 0.0557(16) Uani 1 1 d . . . . .
H019 H 0.505064 0.683866 0.871864 0.067 Uiso 1 1 calc R . . . .
C01A C 0.5435(5) 0.5885(5) 0.7526(3) 0.0547(16) Uani 1 1 d . . . . .
C01B C 0.5895(5) 0.6902(5) 0.7719(3) 0.0551(17) Uani 1 1 d . . . . .
C01C C 0.5857(5) 0.4256(5) 0.9175(3) 0.0517(15) Uani 1 1 d . . . . .
C01D C 0.8178(5) 0.4894(5) 0.8565(2) 0.0520(16) Uani 1 1 d . . . . .
C01E C 0.7415(5) 0.4309(5) 0.8879(3) 0.0539(16) Uani 1 1 d . . . . .
C01F C 0.6393(5) 0.5536(5) 0.6163(3) 0.0570(17) Uani 1 1 d . . . . .
C01G C 0.7078(5) 0.7835(5) 0.8457(3) 0.0541(16) Uani 1 1 d . . . . .
C01H C 0.3770(5) 0.2031(5) 0.6464(3) 0.0578(17) Uani 1 1 d . . . . .
N01I N 0.3593(5) 0.3293(5) 0.8094(3) 0.0727(18) Uani 1 1 d . . . . .
C01J C 0.5130(5) 0.4807(5) 0.9162(3) 0.0564(17) Uani 1 1 d . . . . .
C01K C 0.3975(5) 0.3590(5) 0.6793(3) 0.0530(16) Uani 1 1 d . . . . .
C01L C 1.1005(5) 0.5622(6) 0.9630(3) 0.0633(18) Uani 1 1 d . . . . .
C01M C 0.4621(5) 0.4469(5) 0.7122(3) 0.0593(18) Uani 1 1 d . . . . .
C01N C 0.5702(5) 0.7721(5) 0.7537(3) 0.0566(17) Uani 1 1 d . . . . .
H01N H 0.521840 0.767955 0.722539 0.068 Uiso 1 1 calc R . . . .
C01O C 0.4221(5) 0.4520(6) 0.9390(3) 0.0621(18) Uani 1 1 d . . . . .
H01O H 0.402003 0.392028 0.956021 0.074 Uiso 1 1 calc R . . . .
C01P C 0.4713(5) 0.5414(5) 0.7090(3) 0.0551(16) Uani 1 1 d . . . . .
H01P H 0.435889 0.570039 0.682551 0.066 Uiso 1 1 calc R . . . .
C01Q C 0.7627(6) 0.7936(6) 0.6796(3) 0.065(2) Uani 1 1 d . . . . .
C01R C 0.5813(5) 0.3418(5) 0.9447(3) 0.0568(17) Uani 1 1 d . . . . .
H01R H 0.525484 0.311681 0.963766 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5757(5) 0.3089(5) 0.5595(3) 0.0586(18) Uani 1 1 d . . . . .
C01T C 0.4224(5) 0.1204(5) 0.6429(3) 0.0576(17) Uani 1 1 d . . . . .
C01U C 0.6902(5) 0.8673(5) 0.8278(3) 0.0618(18) Uani 1 1 d . . . . .
H01U H 0.724597 0.927843 0.847152 0.074 Uiso 1 1 calc R . . . .
C01V C 0.3927(5) 0.5970(5) 0.9108(3) 0.0607(18) Uani 1 1 d . . . . .
H01V H 0.351373 0.638250 0.908508 0.073 Uiso 1 1 calc R . . . .
C01W C 0.7226(5) 0.6913(5) 0.6575(3) 0.0579(18) Uani 1 1 d . . . . .
C01X C 0.8015(6) 0.3436(6) 0.7259(3) 0.065(2) Uani 1 1 d . . . . .
C01Y C 0.7714(5) 0.7734(5) 0.8962(3) 0.0573(17) Uani 1 1 d . . . . .
C01Z C 0.7405(5) 0.3479(5) 0.9151(2) 0.0560(17) Uani 1 1 d . . . . .
H01Z H 0.794753 0.321853 0.914166 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3739(6) 0.0367(5) 0.6084(3) 0.0639(18) Uani 1 1 d . . . . .
H020 H 0.313393 0.031968 0.585341 0.077 Uiso 1 1 calc R . . . .
C021 C 0.8988(5) 0.3892(6) 0.7054(3) 0.066(2) Uani 1 1 d . . . . .
C022 C 0.6603(5) 0.3026(5) 0.9436(3) 0.0586(17) Uani 1 1 d . . . . .
H022 H 0.659228 0.245476 0.962153 0.070 Uiso 1 1 calc R . . . .
C023 C 1.1138(5) 0.6896(5) 0.7217(3) 0.0647(19) Uani 1 1 d . . . . .
C024 C 0.6354(5) 0.6456(5) 0.6231(3) 0.0585(18) Uani 1 1 d . . . . .
H024 H 0.584945 0.672058 0.607890 0.070 Uiso 1 1 calc R . . . .
C025 C 0.2821(6) 0.1934(6) 0.6211(3) 0.068(2) Uani 1 1 d . . . . .
H025 H 0.242094 0.134140 0.602155 0.081 Uiso 1 1 calc R . . . .
C026 C 0.4361(5) 0.2053(6) 0.8318(3) 0.0612(18) Uani 1 1 d . . . . .
C027 C 0.4147(6) -0.0390(6) 0.6082(3) 0.071(2) Uani 1 1 d . . . . .
H027 H 0.381838 -0.097275 0.586381 0.085 Uiso 1 1 calc R . . . .
C028 C 0.6673(6) 0.2702(5) 0.7661(3) 0.0588(18) Uani 1 1 d . . . . .
C029 C 0.3505(5) 0.2438(6) 0.8324(3) 0.0621(18) Uani 1 1 d . . . . .
C02A C 0.6219(5) 0.8622(5) 0.7812(3) 0.0632(19) Uani 1 1 d . . . . .
H02A H 0.610246 0.919502 0.768115 0.076 Uiso 1 1 calc R . . . .
C02B C 0.9112(5) 0.4864(5) 0.8498(3) 0.0547(16) Uani 1 1 d . . . . .
H02B H 0.945373 0.444111 0.865353 0.066 Uiso 1 1 calc R . . . .
C02C C 0.4304(6) 0.3566(6) 0.5331(3) 0.071(2) Uani 1 1 d . . . . .
H02C H 0.364264 0.343756 0.514627 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8756(5) 0.7370(6) 0.9900(3) 0.0597(18) Uani 1 1 d . . . . .
H02D H 0.910540 0.722845 1.022706 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0393(5) 0.5966(5) 0.7909(3) 0.0596(18) Uani 1 1 d . . . . .
C02F C 0.5751(5) 0.4643(5) 0.5872(3) 0.0568(17) Uani 1 1 d . . . . .
C02G C 0.8063(5) 0.6614(6) 0.9553(3) 0.0618(19) Uani 1 1 d . . . . .
H02G H 0.794905 0.596474 0.965347 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4791(6) 0.4473(6) 0.5600(3) 0.0620(18) Uani 1 1 d . . . . .
H02H H 0.447076 0.496290 0.559552 0.074 Uiso 1 1 calc R . . . .
C02I C 0.3054(5) 0.3563(5) 0.6545(3) 0.0583(17) Uani 1 1 d . . . . .
H02I H 0.282095 0.410855 0.658128 0.070 Uiso 1 1 calc R . . . .
C02J C 0.8406(5) 0.8500(5) 0.9288(3) 0.0574(17) Uani 1 1 d . . . . .
H02J H 0.851849 0.914769 0.918335 0.069 Uiso 1 1 calc R . . . .
C02K C 0.6386(5) 0.2450(5) 0.5613(3) 0.0600(18) Uani 1 1 d . . . . .
C02L C 0.9323(5) 0.5219(5) 0.5809(3) 0.0639(19) Uani 1 1 d . . . . .
C02M C 0.9442(5) 0.5591(5) 0.8152(3) 0.0592(17) Uani 1 1 d . . . . .
C02N C 1.1648(6) 0.7841(5) 0.6366(3) 0.0640(19) Uani 1 1 d . . . . .
H02N H 1.229993 0.776937 0.642806 0.077 Uiso 1 1 calc R . . . .
C02O C 0.8918(5) 0.8311(5) 0.9759(3) 0.0630(19) Uani 1 1 d . . . . .
H02O H 0.938352 0.882625 0.998717 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3628(5) 0.5109(6) 0.9365(3) 0.0640(19) Uani 1 1 d . . . . .
H02P H 0.301346 0.492814 0.952241 0.077 Uiso 1 1 calc R . . . .
C02Q C 0.9606(6) 0.9039(5) 0.7935(3) 0.068(2) Uani 1 1 d . . . . .
C02R C 0.9644(5) 0.4820(6) 0.6312(3) 0.069(2) Uani 1 1 d . . . . .
C02S C 0.6016(6) 0.1406(5) 0.8284(3) 0.0647(19) Uani 1 1 d . . . . .
H02S H 0.659304 0.119746 0.827218 0.078 Uiso 1 1 calc R . . . .
C02T C 0.4769(6) 0.2847(6) 0.5330(3) 0.071(2) Uani 1 1 d . . . . .
H02T H 0.443497 0.222184 0.515743 0.085 Uiso 1 1 calc R . . . .
C02U C 0.7314(6) 0.8695(5) 0.6595(3) 0.0640(19) Uani 1 1 d . . . . .
H02U H 0.678796 0.858234 0.629809 0.077 Uiso 1 1 calc R . . . .
C02V C 1.0954(5) 0.7491(5) 0.6721(3) 0.0627(18) Uani 1 1 d . . . . .
C02W C 0.9968(5) 0.9817(6) 0.8318(3) 0.0670(19) Uani 1 1 d . . . . .
H02W H 0.972468 1.035922 0.828382 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7929(6) 0.5235(5) 0.5215(3) 0.0627(18) Uani 1 1 d . . . . .
H02X H 0.722214 0.500890 0.511404 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.6119(6) 0.1519(6) 0.5388(3) 0.070(2) Uani 1 1 d . . . . .
H02Y H 0.545367 0.121618 0.521564 0.085 Uiso 1 1 calc R . . . .
C02Z C 1.2051(6) 0.6763(6) 0.7390(3) 0.070(2) Uani 1 1 d . . . . .
H02Z H 1.260939 0.702332 0.719141 0.084 Uiso 1 1 calc R . . . .
C030 C 1.1300(5) 0.5827(6) 0.8102(3) 0.069(2) Uani 1 1 d . . . . .
H030 H 1.134151 0.543953 0.840707 0.083 Uiso 1 1 calc R . . . .
C031 C 0.7707(5) 0.2892(5) 0.7707(3) 0.0608(18) Uani 1 1 d . . . . .
H031 H 0.811791 0.269323 0.798584 0.073 Uiso 1 1 calc R . . . .
C032 C 0.8812(5) 0.8984(6) 0.7471(3) 0.0628(18) Uani 1 1 d . . . . .
C033 C 1.2152(6) 0.6261(6) 0.7844(3) 0.0664(19) Uani 1 1 d . . . . .
H033 H 1.278840 0.620488 0.798344 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8006(6) 0.2385(6) 0.5906(3) 0.0650(19) Uani 1 1 d . . . . .
H034 H 0.866498 0.267709 0.608974 0.078 Uiso 1 1 calc R . . . .
C035 C 0.5251(5) 0.0927(5) 0.8579(3) 0.0651(19) Uani 1 1 d . . . . .
H035 H 0.528807 0.037627 0.877305 0.078 Uiso 1 1 calc R . . . .
C036 C 0.8506(6) 0.9761(6) 0.7295(3) 0.070(2) Uani 1 1 d . . . . .
H036 H 0.878593 1.038039 0.748466 0.084 Uiso 1 1 calc R . . . .
C037 C 0.2455(6) 0.2731(6) 0.6238(3) 0.068(2) Uani 1 1 d . . . . .
H037 H 0.181612 0.270265 0.605194 0.081 Uiso 1 1 calc R . . . .
N038 N 0.6349(5) 0.7812(6) 1.0033(3) 0.089(2) Uani 1 1 d . . . . .
C039 C 0.7779(6) 0.9622(6) 0.6834(3) 0.071(2) Uani 1 1 d . . . . .
H039 H 0.760495 1.015769 0.668630 0.085 Uiso 1 1 calc R . . . .
C03A C 0.7765(7) 0.1457(6) 0.5669(3) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.825630 0.112674 0.568594 0.087 Uiso 1 1 calc R . . . .
C03B C 0.9933(6) 0.3848(7) 0.7244(3) 0.077(2) Uani 1 1 d . . . . .
H03B H 1.002359 0.350609 0.756365 0.092 Uiso 1 1 calc R . . . .
C03C C 1.0681(6) 0.9805(6) 0.8749(4) 0.077(2) Uani 1 1 d . . . . .
H03C H 1.092372 1.033112 0.901852 0.092 Uiso 1 1 calc R . . . .
C03D C 1.1372(5) 0.8306(6) 0.5909(3) 0.0652(19) Uani 1 1 d . . . . .
H03D H 1.183276 0.855502 0.565042 0.078 Uiso 1 1 calc R . . . .
C03E C 1.1050(6) 0.9003(6) 0.8787(3) 0.072(2) Uani 1 1 d . . . . .
H03E H 1.154860 0.897161 0.907574 0.087 Uiso 1 1 calc R . . . .
C03F C 0.4426(6) 0.1256(6) 0.8590(3) 0.071(2) Uani 1 1 d . . . . .
H03F H 0.389448 0.092127 0.879075 0.086 Uiso 1 1 calc R . . . .
C03G C 1.0647(6) 0.8266(6) 0.8380(3) 0.069(2) Uani 1 1 d . . . . .
H03G H 1.088426 0.771921 0.840172 0.083 Uiso 1 1 calc R . . . .
C03H C 1.0834(6) 0.6566(6) 0.9645(3) 0.076(2) Uani 1 1 d . . . . .
H03H H 1.030249 0.657042 0.935071 0.114 Uiso 1 1 calc GR . . . .
H03N H 1.145595 0.707073 0.959039 0.114 Uiso 1 1 calc GR . . . .
H03V H 1.063040 0.669054 1.000549 0.114 Uiso 1 1 calc GR . . . .
C03I C 0.5067(7) -0.0268(6) 0.6416(4) 0.081(2) Uani 1 1 d . . . . .
H03I H 0.538142 -0.076279 0.642091 0.097 Uiso 1 1 calc R . . . .
C03J C 0.9966(6) 0.5856(6) 0.5485(3) 0.074(2) Uani 1 1 d . . . . .
H03J H 1.067450 0.606400 0.558213 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0742(6) 0.4292(6) 0.6974(3) 0.077(2) Uani 1 1 d . . . . .
H03K H 1.138859 0.425154 0.710564 0.093 Uiso 1 1 calc R . . . .
C03L C 0.6823(7) 0.1017(6) 0.5411(3) 0.073(2) Uani 1 1 d . . . . .
H03L H 0.664668 0.037674 0.524923 0.088 Uiso 1 1 calc R . . . .
C03M C 0.1985(5) 0.3262(6) 0.8350(3) 0.068(2) Uani 1 1 d . . . . .
H03M H 0.147393 0.356494 0.835466 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6392(6) 0.8569(7) 0.9915(3) 0.078(2) Uani 1 1 d . . . . .
C03O C 0.9765(6) 0.8013(6) 0.6225(3) 0.072(2) Uani 1 1 d . . . . .
H03O H 0.910446 0.806579 0.616431 0.086 Uiso 1 1 calc R . . . .
C03P C 0.9533(7) 0.6168(6) 0.5021(3) 0.080(2) Uani 1 1 d . . . . .
H03P H 0.995112 0.660826 0.479936 0.096 Uiso 1 1 calc R . . . .
C03Q C 0.2813(6) 0.3663(7) 0.8110(3) 0.081(2) Uani 1 1 d . . . . .
H03Q H 0.286190 0.425358 0.793758 0.097 Uiso 1 1 calc R . . . .
C03R C 0.8513(6) 0.5862(6) 0.4870(3) 0.070(2) Uani 1 1 d . . . . .
H03R H 0.821828 0.606809 0.454477 0.085 Uiso 1 1 calc R . . . .
C03S C 0.2661(6) 0.2001(7) 0.8580(4) 0.096(3) Uani 1 1 d . . . . .
H03S H 0.261361 0.141148 0.875410 0.115 Uiso 1 1 calc R . . . .
C03T C 1.0619(5) 0.4809(6) 0.6501(3) 0.071(2) Uani 1 1 d . . . . .
H03T H 1.117731 0.513890 0.631805 0.085 Uiso 1 1 calc R . . . .
C03U C 0.5506(6) 0.0594(6) 0.6737(4) 0.078(2) Uani 1 1 d . . . . .
H03U H 0.613262 0.068046 0.695463 0.093 Uiso 1 1 calc R . . . .
B03V B 0.3394(6) 0.6645(6) 0.5949(3) 0.061(2) Uani 1 1 d . . . . .
C03W C 1.0427(6) 0.8398(6) 0.5839(3) 0.073(2) Uani 1 1 d . . . . .
H03W H 1.022399 0.871866 0.553328 0.088 Uiso 1 1 calc R . . . .
C03X C 0.1898(7) 0.2393(7) 0.8589(4) 0.092(3) Uani 1 1 d . . . . .
H03X H 0.131540 0.207489 0.875766 0.110 Uiso 1 1 calc R . . . .
B03Y B 0.8098(7) 0.9105(7) 0.5169(4) 0.068(2) Uani 1 1 d . . . . .
B03Z B 0.8760(8) 0.1529(7) 0.8987(4) 0.073(2) Uani 1 1 d . . . . .
C040 C 0.6413(7) 0.9548(6) 0.9745(4) 0.089(3) Uani 1 1 d . . . . .
H04A H 0.602365 0.949609 0.938051 0.134 Uiso 1 1 calc GR . . . .
H04B H 0.710963 0.994217 0.972725 0.134 Uiso 1 1 calc GR . . . .
H04C H 0.611837 0.985463 1.001674 0.134 Uiso 1 1 calc GR . . . .
B041 B 1.3602(7) 0.8396(8) 0.9081(4) 0.077(3) Uani 1 1 d . . . . .
N042 N 1.2036(9) 0.9998(13) 0.7504(6) 0.202(8) Uani 1 1 d . . . . .
C043 C 1.2690(11) 0.9673(11) 0.7546(4) 0.124(5) Uani 1 1 d . . . . .
C044 C 1.3569(11) 0.9292(10) 0.7559(5) 0.146(5) Uani 1 1 d . . . . .
H04D H 1.353319 0.893233 0.720796 0.218 Uiso 1 1 calc GR . . . .
H04E H 1.355564 0.886053 0.786441 0.218 Uiso 1 1 calc GR . . . .
H04F H 1.419433 0.983367 0.761447 0.218 Uiso 1 1 calc GR . . . .
N045 N 0.9918(9) 1.1953(11) 0.6521(9) 0.245(10) Uani 1 1 d . . . . .
C046 C 1.0562(9) 1.0522(8) 0.6485(6) 0.154(6) Uani 1 1 d . . . . .
H04G H 1.072953 1.048673 0.610604 0.231 Uiso 1 1 calc GR . . . .
H04H H 1.003770 0.992773 0.655027 0.231 Uiso 1 1 calc GR . . . .
H04I H 1.116349 1.059478 0.674790 0.231 Uiso 1 1 calc GR . . . .
C047 C 1.0221(11) 1.1305(10) 0.6557(9) 0.196(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.4(2) . . ?
N00C Fe01 N00N 174.8(2) . . ?
N00C Fe01 N00P 101.3(2) . . ?
N00C Fe01 N00S 79.3(2) . . ?
N00C Fe01 N00X 99.3(2) . . ?
N00K Fe01 N00S 159.7(2) . . ?
N00N Fe01 N00K 94.5(2) . . ?
N00N Fe01 N00P 79.3(3) . . ?
N00N Fe01 N00S 105.8(2) . . ?
N00N Fe01 N00X 80.2(2) . . ?
N00P Fe01 N00K 88.6(2) . . ?
N00P Fe01 N00S 95.9(2) . . ?
N00P Fe01 N00X 159.4(2) . . ?
N00X Fe01 N00K 94.8(2) . . ?
N00X Fe01 N00S 87.9(2) . . ?
N00M Fe02 N00L 86.9(2) . . ?
N00M Fe02 N00Y 95.0(2) . . ?
N00U Fe02 N00L 104.3(3) . . ?
N00U Fe02 N00M 79.0(3) . . ?
N00U Fe02 N00Y 95.6(2) . . ?
N00U Fe02 N00Z 80.9(3) . . ?
N00Y Fe02 N00L 160.0(3) . . ?
N00Z Fe02 N00L 96.4(2) . . ?
N00Z Fe02 N00M 159.9(3) . . ?
N00Z Fe02 N00Y 88.6(2) . . ?
N012 Fe02 N00L 80.9(2) . . ?
N012 Fe02 N00M 100.4(2) . . ?
N012 Fe02 N00U 174.7(2) . . ?
N012 Fe02 N00Y 79.2(2) . . ?
N012 Fe02 N00Z 99.8(2) . . ?
N00O Fe03 N00W 124.1(2) . . ?
N00O Fe03 N011 77.8(2) . . ?
N00O Fe03 N013 72.4(2) . . ?
N00O Fe03 N014 84.8(2) . . ?
N00Q Fe03 N00O 150.5(3) . . ?
N00Q Fe03 N00W 77.9(2) . . ?
N00Q Fe03 N011 119.9(2) . . ?
N00Q Fe03 N013 89.1(2) . . ?
N00Q Fe03 N014 72.3(2) . . ?
N00W Fe03 N013 91.5(2) . . ?
N00W Fe03 N014 150.1(2) . . ?
N011 Fe03 N00W 101.7(2) . . ?
N011 Fe03 N013 149.9(2) . . ?
N011 Fe03 N014 91.0(2) . . ?
N013 Fe03 N014 90.6(2) . . ?
C01C N00C Fe01 120.0(4) . . ?
C01C N00C C01E 120.0(6) . . ?
C01E N00C Fe01 120.0(4) . . ?
C019 N00K Fe01 127.4(5) . . ?
C019 N00K C01J 118.1(5) . . ?
C01J N00K Fe01 114.4(4) . . ?
N00W N00L Fe02 137.4(5) . . ?
N00W N00L C01F 107.9(6) . . ?
C01F N00L Fe02 113.1(5) . . ?
C02L N00M Fe02 115.4(5) . . ?
C02X N00M Fe02 126.3(5) . . ?
C02X N00M C02L 118.1(6) . . ?
C01B N00N Fe01 118.7(5) . . ?
C01G N00N Fe01 118.9(5) . . ?
C01G N00N C01B 121.3(6) . . ?
C023 N00O Fe03 122.6(5) . . ?
C023 N00O C02E 118.1(6) . . ?
C02E N00O Fe03 117.4(4) . . ?
N00V N00P Fe01 137.5(5) . . ?
C01A N00P Fe01 117.2(5) . . ?
C01A N00P N00V 104.3(6) . . ?
C01Q N00Q Fe03 116.3(5) . . ?
C01Q N00Q C032 119.1(7) . . ?
C032 N00Q Fe03 122.0(5) . . ?
C01H N00R C01K 116.8(6) . . ?
N011 N00S Fe01 137.8(4) . . ?
C01D N00S Fe01 113.7(4) . . ?
C01D N00S N011 106.3(5) . . ?
N00Z N00T C028 113.4(6) . . ?
C021 N00U Fe02 117.3(5) . . ?
C02R N00U Fe02 121.0(6) . . ?
C02R N00U C021 120.7(6) . . ?
N00P N00V C01M 110.6(6) . . ?
N00L N00W Fe03 141.4(5) . . ?
N00L N00W C01W 105.4(6) . . ?
C01W N00W Fe03 112.9(5) . . ?
C01Y N00X Fe01 116.2(5) . . ?
C01Y N00X C02G 116.9(6) . . ?
C02G N00X Fe01 126.8(5) . . ?
C02K N00Y Fe02 115.1(4) . . ?
C034 N00Y Fe02 127.7(5) . . ?
C034 N00Y C02K 117.1(6) . . ?
N00T N00Z Fe02 138.9(5) . . ?
N00T N00Z C01X 103.8(6) . . ?
C01X N00Z Fe02 117.0(5) . . ?
C018 N010 C026 118.1(6) . . ?
N00S N011 Fe03 139.8(4) . . ?
N00S N011 C02M 105.8(5) . . ?
C02M N011 Fe03 112.9(4) . . ?
C01S N012 Fe02 120.9(5) . . ?
C01S N012 C02F 120.3(6) . . ?
C02F N012 Fe02 118.4(5) . . ?
C02V N013 Fe03 118.5(5) . . ?
C03O N013 Fe03 127.6(4) . . ?
C03O N013 C02V 113.9(6) . . ?
C02Q N014 Fe03 114.8(5) . . ?
C03G N014 Fe03 128.0(5) . . ?
C03G N014 C02Q 116.2(7) . . ?
C01T N016 C03U 117.8(7) . . ?
N010 C018 C028 116.7(6) . . ?
N010 C018 C02S 122.9(6) . . ?
C02S C018 C028 120.3(6) . . ?
N00K C019 C01V 121.4(6) . . ?
N00P C01A C01B 113.6(6) . . ?
N00P C01A C01P 112.7(6) . . ?
C01P C01A C01B 133.7(6) . . ?
N00N C01B C01A 109.8(6) . . ?
C01N C01B N00N 119.3(7) . . ?
C01N C01B C01A 130.7(7) . . ?
N00C C01C C01J 111.5(6) . . ?
N00C C01C C01R 121.5(6) . . ?
C01R C01C C01J 127.1(6) . . ?
N00S C01D C01E 114.4(5) . . ?
N00S C01D C02B 114.1(6) . . ?
C02B C01D C01E 131.4(6) . . ?
N00C C01E C01D 110.9(6) . . ?
N00C C01E C01Z 120.3(6) . . ?
C01Z C01E C01D 128.8(6) . . ?
N00L C01F C02F 113.4(6) . . ?
C024 C01F N00L 110.7(7) . . ?
C024 C01F C02F 135.9(7) . . ?
N00N C01G C01U 120.3(7) . . ?
N00N C01G C01Y 112.3(6) . . ?
C01U C01G C01Y 127.2(7) . . ?
N00R C01H C01T 115.6(6) . . ?
N00R C01H C025 123.5(7) . . ?
C025 C01H C01T 120.9(7) . . ?
C029 N01I C03Q 117.2(7) . . ?
N00K C01J C01C 113.2(6) . . ?
N00K C01J C01O 121.8(6) . . ?
C01O C01J C01C 124.9(7) . . ?
N00R C01K C01M 116.3(6) . . ?
N00R C01K C02I 123.6(6) . . ?
C02I C01K C01M 120.1(6) . . ?
N015 C01L C03H 177.4(8) . . ?
N00V C01M C01K 120.2(6) . . ?
C01P C01M N00V 106.9(7) . . ?
C01P C01M C01K 132.9(7) . . ?
C01B C01N C02A 119.9(7) . . ?
C02P C01O C01J 119.2(7) . . ?
C01M C01P C01A 105.5(6) . . ?
N00Q C01Q C01W 112.8(6) . . ?
N00Q C01Q C02U 121.7(7) . . ?
C02U C01Q C01W 125.5(8) . . ?
C01C C01R C022 118.8(6) . . ?
N012 C01S C02K 112.6(6) . . ?
N012 C01S C02T 122.5(7) . . ?
C02T C01S C02K 124.9(7) . . ?
N016 C01T C01H 115.9(7) . . ?
N016 C01T C020 122.9(7) . . ?
C020 C01T C01H 121.2(7) . . ?
C01G C01U C02A 119.5(7) . . ?
C02P C01V C019 119.7(6) . . ?
N00W C01W C01Q 117.8(7) . . ?
N00W C01W C024 112.7(6) . . ?
C024 C01W C01Q 129.5(6) . . ?
N00Z C01X C021 112.5(7) . . ?
N00Z C01X C031 112.2(6) . . ?
C031 C01X C021 135.2(7) . . ?
N00X C01Y C01G 111.8(6) . . ?
N00X C01Y C02J 122.9(7) . . ?
C02J C01Y C01G 125.3(7) . . ?
C01E C01Z C022 120.1(6) . . ?
C027 C020 C01T 119.6(7) . . ?
N00U C021 C01X 111.0(6) . . ?
C03B C021 N00U 119.1(7) . . ?
C03B C021 C01X 129.8(8) . . ?
C01Z C022 C01R 119.3(6) . . ?
N00O C023 C02V 113.3(6) . . ?
N00O C023 C02Z 122.5(7) . . ?
C02Z C023 C02V 124.1(7) . . ?
C01F C024 C01W 103.2(6) . . ?
C01H C025 C037 118.5(8) . . ?
N010 C026 C029 116.6(6) . . ?
C03F C026 N010 120.2(6) . . ?
C03F C026 C029 123.2(7) . . ?
C020 C027 C03I 117.9(8) . . ?
N00T C028 C018 122.1(6) . . ?
N00T C028 C031 105.1(6) . . ?
C031 C028 C018 132.7(6) . . ?
N01I C029 C026 116.9(6) . . ?
N01I C029 C03S 119.4(7) . . ?
C03S C029 C026 123.6(7) . . ?
C01U C02A C01N 119.7(7) . . ?
C01D C02B C02M 103.1(6) . . ?
C02T C02C C02H 121.1(8) . . ?
C02O C02D C02G 119.3(7) . . ?
N00O C02E C02M 113.0(6) . . ?
N00O C02E C030 121.2(7) . . ?
C030 C02E C02M 125.7(7) . . ?
N012 C02F C01F 112.4(6) . . ?
N012 C02F C02H 120.1(7) . . ?
C02H C02F C01F 127.4(7) . . ?
N00X C02G C02D 121.9(7) . . ?
C02F C02H C02C 118.7(7) . . ?
C01K C02I C037 119.5(7) . . ?
C02O C02J C01Y 119.4(7) . . ?
N00Y C02K C01S 111.9(6) . . ?
C02Y C02K N00Y 121.4(7) . . ?
C02Y C02K C01S 126.7(7) . . ?
N00M C02L C02R 113.0(6) . . ?
N00M C02L C03J 121.7(7) . . ?
C03J C02L C02R 125.2(7) . . ?
N011 C02M C02E 116.7(6) . . ?
C02B C02M N011 110.6(6) . . ?
C02B C02M C02E 132.7(6) . . ?
C02V C02N C03D 118.0(6) . . ?
C02J C02O C02D 119.5(7) . . ?
C01O C02P C01V 119.6(7) . . ?
N014 C02Q C02W 122.7(8) . . ?
N014 C02Q C032 114.3(7) . . ?
C02W C02Q C032 122.9(7) . . ?
N00U C02R C02L 110.8(6) . . ?
N00U C02R C03T 121.6(8) . . ?
C03T C02R C02L 127.5(7) . . ?
C035 C02S C018 118.0(7) . . ?
C02C C02T C01S 116.8(8) . . ?
C01Q C02U C039 119.1(8) . . ?
N013 C02V C023 111.0(6) . . ?
C02N C02V N013 125.9(7) . . ?
C02N C02V C023 123.0(6) . . ?
C03C C02W C02Q 119.8(7) . . ?
N00M C02X C03R 123.8(7) . . ?
C02K C02Y C03L 120.1(8) . . ?
C033 C02Z C023 120.0(7) . . ?
C02E C030 C033 119.5(7) . . ?
C028 C031 C01X 105.4(6) . . ?
N00Q C032 C02Q 114.0(7) . . ?
N00Q C032 C036 121.3(7) . . ?
C036 C032 C02Q 124.7(8) . . ?
C02Z C033 C030 118.5(7) . . ?
N00Y C034 C03A 122.5(7) . . ?
C02S C035 C03F 119.3(7) . . ?
C032 C036 C039 119.0(8) . . ?
C02I C037 C025 118.1(7) . . ?
C02U C039 C036 119.5(7) . . ?
C03L C03A C034 119.8(7) . . ?
C03K C03B C021 120.5(8) . . ?
C02W C03C C03E 119.4(8) . . ?
C03W C03D C02N 118.9(7) . . ?
C03G C03E C03C 116.3(8) . . ?
C026 C03F C035 121.3(7) . . ?
N014 C03G C03E 125.5(7) . . ?
C03U C03I C027 118.6(8) . . ?
C03P C03J C02L 117.5(8) . . ?
C03B C03K C03T 120.3(8) . . ?
C03A C03L C02Y 119.0(8) . . ?
C03Q C03M C03X 117.8(7) . . ?
N038 C03N C040 177.9(11) . . ?
N013 C03O C03W 124.2(7) . . ?
C03R C03P C03J 121.9(8) . . ?
C03M C03Q N01I 125.2(8) . . ?
C03P C03R C02X 116.9(7) . . ?
C03X C03S C029 121.7(8) . . ?
C02R C03T C03K 117.8(7) . . ?
N016 C03U C03I 123.1(8) . . ?
F007 B03V F006 111.2(6) . . ?
F00B B03V F006 111.5(7) . . ?
F00B B03V F007 109.2(6) . . ?
F00I B03V F006 106.2(6) . . ?
F00I B03V F007 110.1(7) . . ?
F00I B03V F00B 108.7(7) . . ?
C03D C03W C03O 119.0(7) . . ?
C03S C03X C03M 118.7(8) . . ?
F005 B03Y F004 110.0(7) . . ?
F005 B03Y F008 109.6(7) . . ?
F005 B03Y F00A 112.6(7) . . ?
F008 B03Y F004 107.3(6) . . ?
F00A B03Y F004 108.9(6) . . ?
F00A B03Y F008 108.5(8) . . ?
F009 B03Z F00H 108.7(7) . . ?
F00E B03Z F009 108.2(6) . . ?
F00E B03Z F00H 108.2(8) . . ?
F00G B03Z F009 110.8(8) . . ?
F00G B03Z F00E 112.8(8) . . ?
F00G B03Z F00H 108.1(7) . . ?
F00F B041 F00D 109.9(8) . . ?
F00J B041 F00D 109.5(7) . . ?
F00J B041 F00F 111.3(8) . . ?
F00J B041 F017 108.7(9) . . ?
F017 B041 F00D 106.7(7) . . ?
F017 B041 F00F 110.5(7) . . ?
N042 C043 C044 175.2(16) . . ?
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 1.891(6) . ?
Fe01 N00K 2.003(5) . ?
Fe01 N00N 1.903(6) . ?
Fe01 N00P 1.964(6) . ?
Fe01 N00S 2.027(5) . ?
Fe01 N00X 1.980(6) . ?
Fe02 N00L 2.010(6) . ?
Fe02 N00M 1.979(5) . ?
Fe02 N00U 1.897(6) . ?
Fe02 N00Y 2.002(6) . ?
Fe02 N00Z 1.947(5) . ?
Fe02 N012 1.895(5) . ?
Fe03 N00O 2.102(6) . ?
Fe03 N00Q 2.100(6) . ?
Fe03 N00W 2.144(6) . ?
Fe03 N011 2.136(6) . ?
Fe03 N013 2.248(6) . ?
Fe03 N014 2.329(7) . ?
F004 B03Y 1.417(9) . ?
F005 B03Y 1.347(10) . ?
F006 B03V 1.396(10) . ?
F007 B03V 1.390(9) . ?
F008 B03Y 1.412(10) . ?
F009 B03Z 1.379(10) . ?
F00A B03Y 1.387(10) . ?
F00B B03V 1.379(9) . ?
N00C C01C 1.359(8) . ?
N00C C01E 1.364(8) . ?
F00D B041 1.424(10) . ?
F00E B03Z 1.374(10) . ?
F00F B041 1.377(11) . ?
F00G B03Z 1.374(10) . ?
F00H B03Z 1.424(11) . ?
F00I B03V 1.379(9) . ?
F00J B041 1.363(11) . ?
N00K C019 1.347(8) . ?
N00K C01J 1.372(9) . ?
N00L N00W 1.360(8) . ?
N00L C01F 1.383(9) . ?
N00M C02L 1.361(9) . ?
N00M C02X 1.335(9) . ?
N00N C01B 1.391(9) . ?
N00N C01G 1.351(9) . ?
N00O C023 1.345(9) . ?
N00O C02E 1.360(9) . ?
N00P N00V 1.362(8) . ?
N00P C01A 1.323(8) . ?
N00Q C01Q 1.366(9) . ?
N00Q C032 1.367(10) . ?
N00R C01H 1.352(9) . ?
N00R C01K 1.356(8) . ?
N00S N011 1.369(8) . ?
N00S C01D 1.336(8) . ?
N00T N00Z 1.337(7) . ?
N00T C028 1.381(8) . ?
N00U C021 1.404(10) . ?
N00U C02R 1.330(9) . ?
N00V C01M 1.390(9) . ?
N00W C01W 1.361(8) . ?
N00X C01Y 1.359(9) . ?
N00X C02G 1.365(8) . ?
N00Y C02K 1.381(9) . ?
N00Y C034 1.366(8) . ?
N00Z C01X 1.352(9) . ?
N010 C018 1.355(8) . ?
N010 C026 1.381(9) . ?
N011 C02M 1.402(8) . ?
N012 C01S 1.325(9) . ?
N012 C02F 1.376(8) . ?
N013 C02V 1.369(8) . ?
N013 C03O 1.350(9) . ?
N014 C02Q 1.356(9) . ?
N014 C03G 1.351(9) . ?
N015 C01L 1.136(9) . ?
N016 C01T 1.329(9) . ?
N016 C03U 1.358(9) . ?
F017 B041 1.363(11) . ?
C018 C028 1.444(9) . ?
C018 C02S 1.397(9) . ?
C019 C01V 1.398(9) . ?
C01A C01B 1.464(10) . ?
C01A C01P 1.392(9) . ?
C01B C01N 1.370(9) . ?
C01C C01J 1.475(9) . ?
C01C C01R 1.386(9) . ?
C01D C01E 1.454(9) . ?
C01D C02B 1.352(9) . ?
C01E C01Z 1.384(9) . ?
C01F C024 1.360(10) . ?
C01F C02F 1.451(10) . ?
C01G C01U 1.384(9) . ?
C01G C01Y 1.476(10) . ?
C01H C01T 1.524(9) . ?
C01H C025 1.373(10) . ?
N01I C029 1.352(9) . ?
N01I C03Q 1.362(9) . ?
C01J C01O 1.397(9) . ?
C01K C01M 1.480(10) . ?
C01K C02I 1.356(9) . ?
C01L C03H 1.461(11) . ?
C01M C01P 1.343(9) . ?
C01N C02A 1.403(10) . ?
C01O C02P 1.361(9) . ?
C01Q C01W 1.486(10) . ?
C01Q C02U 1.384(10) . ?
C01R C022 1.395(9) . ?
C01S C02K 1.460(10) . ?
C01S C02T 1.402(10) . ?
C01T C020 1.406(10) . ?
C01U C02A 1.389(10) . ?
C01V C02P 1.379(10) . ?
C01W C024 1.380(10) . ?
C01X C021 1.473(11) . ?
C01X C031 1.391(10) . ?
C01Y C02J 1.397(10) . ?
C01Z C022 1.387(9) . ?
C020 C027 1.384(10) . ?
C021 C03B 1.380(10) . ?
C023 C02V 1.545(10) . ?
C023 C02Z 1.377(10) . ?
C025 C037 1.403(10) . ?
C026 C029 1.472(9) . ?
C026 C03F 1.369(10) . ?
C027 C03I 1.411(10) . ?
C028 C031 1.387(10) . ?
C029 C03S 1.387(10) . ?
C02B C02M 1.366(10) . ?
C02C C02H 1.396(11) . ?
C02C C02T 1.389(11) . ?
C02D C02G 1.414(10) . ?
C02D C02O 1.373(10) . ?
C02E C02M 1.475(10) . ?
C02E C030 1.384(10) . ?
C02F C02H 1.385(9) . ?
C02I C037 1.391(10) . ?
C02J C02O 1.364(9) . ?
C02K C02Y 1.373(10) . ?
C02L C02R 1.452(11) . ?
C02L C03J 1.406(10) . ?
C02N C02V 1.362(10) . ?
C02N C03D 1.393(10) . ?
C02Q C02W 1.380(11) . ?
C02Q C032 1.481(11) . ?
C02R C03T 1.402(10) . ?
C02S C035 1.375(9) . ?
C02U C039 1.388(11) . ?
C02W C03C 1.375(11) . ?
C02X C03R 1.391(9) . ?
C02Y C03L 1.391(10) . ?
C02Z C033 1.355(10) . ?
C030 C033 1.395(10) . ?
C032 C036 1.384(10) . ?
C034 C03A 1.381(10) . ?
C035 C03F 1.382(9) . ?
C036 C039 1.401(10) . ?
N038 C03N 1.128(11) . ?
C03A C03L 1.359(11) . ?
C03B C03K 1.369(11) . ?
C03C C03E 1.411(11) . ?
C03D C03W 1.367(9) . ?
C03E C03G 1.382(11) . ?
C03I C03U 1.393(11) . ?
C03J C03P 1.375(11) . ?
C03K C03T 1.411(11) . ?
C03M C03Q 1.336(11) . ?
C03M C03X 1.379(12) . ?
C03N C040 1.481(12) . ?
C03O C03W 1.400(10) . ?
C03P C03R 1.372(11) . ?
C03S C03X 1.360(11) . ?
N042 C043 1.149(18) . ?
C043 C044 1.497(18) . ?
N045 C047 1.145(16) . ?
C046 C047 1.375(16) . ?
