#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:44:09 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/74/4127468.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_4127468
loop_
_publ_author_name
'Reed, Christopher J.'
'Agapie, Theodor'
_publ_section_title
;
 A Terminal FeIII-Oxo in a Tetranuclear Cluster: Effects of
 Distal Metal Centers on Structure and Reactivity.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9479
_journal_page_last               9484
_journal_paper_doi               10.1021/jacs.9b03157
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C78 H75 Fe4 N15 O5, 4(C3 H3)'
_chemical_formula_sum            'C90 H87 Fe4 N15 O5'
_chemical_formula_weight         1682.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-14 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.370(6)
_cell_angle_beta                 94.445(4)
_cell_angle_gamma                102.897(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3162(13)
_cell_length_b                   15.5743(15)
_cell_length_c                   21.6599(15)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.41
_cell_measurement_theta_min      3.23
_cell_volume                     3921.5(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82816
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.094
_diffrn_reflns_theta_min         3.227
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.338
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.6557.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         15385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+3.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13148
_reflns_number_total             15385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b03157_si_001.cif
_cod_data_source_block           v18489_a
_cod_original_cell_volume        3921.5(6)
_cod_database_code               4127468
_shelx_shelxl_version_number     2016/6
_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   0.665
_shelx_estimated_absorpt_t_min   0.279
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N00S) = Uanis(N13)
3. Others
 Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=
 Sof(H8AA)=Sof(C18)=Sof(H18)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C1)=Sof(H1)=Sof(C3AA)=
 Sof(H3AA)=Sof(C4AA)=Sof(H4AA)=FVAR(1)
 Sof(N13)=1-FVAR(2)
 Sof(N00S)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C015(H015), C016(H016),
 C019(H019), C01H(H01H), C01J(H01J), C01L(H01L), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01V(H01V), C01Y(H01Y), C01Z(H01Z), C022(H022),
 C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02D), C02B(H02E),
 C02C(H02F), C02D(H02G), C02F(H02H), C02G(H02I), C02H(H02J), C02I(H02K),
 C02J(H02L), C02L(H02M), C02M(H02N), C02Q(H02R), C02R(H02S), C02S(H02T),
 C02U(H02X), C02V(H1AA), C02X(H02Y), C02Y(H02Z), C2(H2), C3(H3), C4(H4), C5(H5),
  C6(H6), C1(H1), C32(H32), C1AA(H1AB), C2AA(H2AA), C3AA(H3AA), C4AA(H4AA),
 C5AA(H5AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), C18(H18), C6A(H6A)
4.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C01E(H01D,H01E,H01F), C01N(H01G,H01I,H01K), C020(H02A,
 H02B,H02C), C02P(H02O,H02P,H02Q), C02T(H02U,H02V,H02W), C02Z(H02,H,HA),
 C030(H03A,H03B,H03C), C0AA(H0AA,H0AB,H0AC)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37399(3) 0.44087(2) 0.82176(2) 0.01610(8) Uani 1 1 d . . . .
Fe2 Fe 0.16161(3) 0.41917(2) 0.73521(2) 0.01794(9) Uani 1 1 d . . . .
Fe3 Fe 0.38268(3) 0.48486(2) 0.69009(2) 0.01823(9) Uani 1 1 d . . . .
Fe4 Fe 0.29835(3) 0.64356(2) 0.80247(2) 0.01617(8) Uani 1 1 d . . . .
O1 O 0.29914(12) 0.51661(9) 0.76680(7) 0.0162(3) Uani 1 1 d . . . .
O2 O 0.29298(13) 0.76074(10) 0.83188(8) 0.0223(3) Uani 1 1 d . . . .
O11 O 0.22679(12) 0.33738(9) 0.77769(7) 0.0164(3) Uani 1 1 d . . . .
O21 O 0.24002(13) 0.38664(10) 0.65478(7) 0.0172(3) Uani 1 1 d . . . .
O31 O 0.44900(12) 0.40666(10) 0.74212(7) 0.0166(3) Uani 1 1 d . . . .
N11 N 0.36027(16) 0.33666(12) 0.87659(9) 0.0203(4) Uani 1 1 d . . . .
N12 N 0.55711(16) 0.51623(13) 0.84478(9) 0.0217(4) Uani 1 1 d . . . .
N13 N 0.32565(16) 0.52888(12) 0.89806(9) 0.0197(4) Uani 1 1 d . . . .
N14 N 0.31618(16) 0.61388(12) 0.89193(9) 0.0191(4) Uani 1 1 d . . . .
N15 N 0.30270(17) 0.75389(13) 0.95642(10) 0.0230(4) Uani 1 1 d . . . .
H00F H 0.314(2) 0.766(2) 0.9178(15) 0.038(8) Uiso 1 1 d . . . .
N21 N 0.07036(16) 0.40610(13) 0.81952(9) 0.0208(4) Uani 1 1 d . . . .
N22 N 0.02987(16) 0.32928(12) 0.66036(10) 0.0217(4) Uani 1 1 d . . . .
N23 N 0.08256(16) 0.52024(12) 0.72190(9) 0.0197(4) Uani 1 1 d . . . .
N24 N 0.13623(16) 0.60958(12) 0.75138(9) 0.0197(4) Uani 1 1 d . . . .
N25 N 0.0938(6) 0.7519(3) 0.7718(5) 0.0316(15) Uani 0.78(3) 1 d . P A 1
H00S H 0.163(3) 0.773(2) 0.7869(17) 0.051(10) Uiso 1 1 d . . . .
N26 N 0.1173(19) 0.7552(13) 0.7512(13) 0.0316(15) Uani 0.22(3) 1 d . P A 2
N31 N 0.28602(17) 0.53343(13) 0.61587(9) 0.0218(4) Uani 1 1 d . . . .
N32 N 0.51823(16) 0.45130(12) 0.64104(9) 0.0208(4) Uani 1 1 d . . . .
N33 N 0.48627(16) 0.61579(12) 0.72305(9) 0.0207(4) Uani 1 1 d . . . .
N34 N 0.44507(16) 0.68068(12) 0.76127(9) 0.0201(4) Uani 1 1 d . . . .
N35 N 0.48617(18) 0.84220(13) 0.79655(11) 0.0273(5) Uani 1 1 d . . . .
H00N H 0.411(3) 0.821(2) 0.8094(16) 0.051(9) Uiso 1 1 d . . . .
C1 C 0.41833(19) 0.22354(14) 0.69460(11) 0.0194(5) Uani 1 1 d . . . .
C2 C 0.32477(19) 0.19046(14) 0.72234(11) 0.0190(5) Uani 1 1 d . . . .
H00M H 0.334733 0.176739 0.762760 0.023 Uiso 1 1 calc R . . .
C3 C 0.21651(19) 0.17710(14) 0.69171(11) 0.0196(5) Uani 1 1 d . . . .
C4 C 0.2030(2) 0.19409(14) 0.63168(11) 0.0209(5) Uani 1 1 d . . . .
H00U H 0.129668 0.181712 0.609342 0.025 Uiso 1 1 calc R . . .
C5 C 0.2960(2) 0.22914(14) 0.60366(11) 0.0209(5) Uani 1 1 d . . . .
C6 C 0.4030(2) 0.24087(14) 0.63440(11) 0.0206(5) Uani 1 1 d . . . .
H01V H 0.466556 0.260912 0.614275 0.025 Uiso 1 1 calc R . . .
C11 C 0.17183(19) 0.29000(15) 0.81833(11) 0.0189(5) Uani 1 1 d . . . .
C12 C 0.09258(19) 0.19796(15) 0.78077(11) 0.0197(5) Uani 1 1 d . . . .
C13 C -0.0065(2) 0.16207(16) 0.80422(12) 0.0240(5) Uani 1 1 d . . . .
H02X H -0.021302 0.192644 0.844389 0.029 Uiso 1 1 calc R . . .
C14 C -0.0833(2) 0.08357(16) 0.77063(14) 0.0288(6) Uani 1 1 d . . . .
H02Z H -0.148430 0.059961 0.788325 0.035 Uiso 1 1 calc R . . .
C15 C -0.0650(2) 0.03978(16) 0.71156(14) 0.0297(6) Uani 1 1 d . . . .
H02G H -0.119196 -0.012354 0.687230 0.036 Uiso 1 1 calc R . . .
C16 C 0.0332(2) 0.07254(16) 0.68796(13) 0.0261(5) Uani 1 1 d . . . .
H02N H 0.046033 0.041791 0.647359 0.031 Uiso 1 1 calc R . . .
C17 C 0.11386(19) 0.14957(14) 0.72223(11) 0.0199(5) Uani 1 1 d . . . .
C21 C 0.1762(2) 0.37939(15) 0.59717(11) 0.0205(5) Uani 1 1 d . . . .
C22 C 0.2221(2) 0.32840(15) 0.53965(11) 0.0227(5) Uani 1 1 d . . . .
C23 C 0.2086(2) 0.35089(18) 0.48065(12) 0.0300(6) Uani 1 1 d . . . .
H02H H 0.169224 0.395828 0.476780 0.036 Uiso 1 1 calc R . . .
C24 C 0.2506(3) 0.3100(2) 0.42828(13) 0.0410(7) Uani 1 1 d . . . .
H01H H 0.238271 0.325622 0.388718 0.049 Uiso 1 1 calc R . . .
C25 C 0.3106(3) 0.2462(2) 0.43306(14) 0.0453(8) Uani 1 1 d . . . .
H016 H 0.341662 0.218876 0.397391 0.054 Uiso 1 1 calc R . . .
C26 C 0.3247(3) 0.22255(19) 0.49110(13) 0.0384(7) Uani 1 1 d . . . .
H02F H 0.366417 0.178966 0.494624 0.046 Uiso 1 1 calc R . . .
C27 C 0.2796(2) 0.26077(16) 0.54397(11) 0.0247(5) Uani 1 1 d . . . .
C31 C 0.56385(18) 0.41693(15) 0.74365(11) 0.0183(5) Uani 1 1 d . . . .
C32 C 0.60070(19) 0.33215(15) 0.75617(11) 0.0197(5) Uani 1 1 d . . . .
C33 C 0.7044(2) 0.34232(16) 0.79101(12) 0.0235(5) Uani 1 1 d . . . .
H028 H 0.750845 0.401629 0.808099 0.028 Uiso 1 1 calc R . . .
C34 C 0.7419(2) 0.26848(17) 0.80154(13) 0.0287(6) Uani 1 1 d . . . .
H02J H 0.813998 0.277312 0.824504 0.034 Uiso 1 1 calc R . . .
C35 C 0.6742(2) 0.18234(18) 0.77859(14) 0.0342(6) Uani 1 1 d . . . .
H01Z H 0.698491 0.131419 0.786402 0.041 Uiso 1 1 calc R . . .
C36 C 0.5702(2) 0.17050(17) 0.74391(13) 0.0298(6) Uani 1 1 d . . . .
H00Z H 0.523581 0.110945 0.728198 0.036 Uiso 1 1 calc R . . .
C37 C 0.53241(19) 0.24409(15) 0.73157(11) 0.0208(5) Uani 1 1 d . . . .
C40 C 0.4456(2) 0.32551(17) 0.91429(12) 0.0262(5) Uani 1 1 d . . . .
H02Y H 0.514924 0.370215 0.922647 0.031 Uiso 1 1 calc R . . .
C41 C 0.4371(2) 0.25185(18) 0.94147(13) 0.0299(6) Uani 1 1 d . . . .
H00R H 0.499200 0.246109 0.967791 0.036 Uiso 1 1 calc R . . .
C42 C 0.3368(2) 0.18724(18) 0.92948(13) 0.0329(6) Uani 1 1 d . . . .
H00Y H 0.328413 0.135637 0.947098 0.039 Uiso 1 1 calc R . . .
C43 C 0.2477(2) 0.19873(17) 0.89111(12) 0.0278(6) Uani 1 1 d . . . .
H00I H 0.177379 0.155303 0.882788 0.033 Uiso 1 1 calc R . . .
C44 C 0.2620(2) 0.27385(15) 0.86503(11) 0.0205(5) Uani 1 1 d . . . .
C45 C 0.10033(19) 0.35041(15) 0.85357(11) 0.0202(5) Uani 1 1 d . . . .
C46 C 0.0683(2) 0.34934(16) 0.91331(12) 0.0251(5) Uani 1 1 d . . . .
H01R H 0.091887 0.310739 0.937229 0.030 Uiso 1 1 calc R . . .
C47 C 0.0011(2) 0.40557(16) 0.93763(12) 0.0267(5) Uani 1 1 d . . . .
H02D H -0.022580 0.405412 0.978318 0.032 Uiso 1 1 calc R . . .
C48 C -0.0309(2) 0.46160(16) 0.90239(12) 0.0269(5) Uani 1 1 d . . . .
H02T H -0.077952 0.499842 0.918030 0.032 Uiso 1 1 calc R . . .
C49 C 0.0064(2) 0.46125(16) 0.84403(12) 0.0243(5) Uani 1 1 d . . . .
H01J H -0.013779 0.501296 0.820253 0.029 Uiso 1 1 calc R . . .
C50 C 0.5987(2) 0.58585(17) 0.89540(12) 0.0267(5) Uani 1 1 d . . . .
H022 H 0.553147 0.596840 0.928237 0.032 Uiso 1 1 calc R . . .
C51 C 0.7053(2) 0.64258(17) 0.90198(13) 0.0321(6) Uani 1 1 d . . . .
H02R H 0.732843 0.690586 0.938911 0.038 Uiso 1 1 calc R . . .
C52 C 0.7705(2) 0.62757(17) 0.85343(13) 0.0312(6) Uani 1 1 d . . . .
H01Q H 0.843461 0.665821 0.856219 0.037 Uiso 1 1 calc R . . .
C53 C 0.7282(2) 0.55601(16) 0.80068(13) 0.0263(5) Uani 1 1 d . . . .
H02S H 0.771540 0.544686 0.766787 0.032 Uiso 1 1 calc R . . .
C54 C 0.62132(19) 0.50106(15) 0.79808(11) 0.0204(5) Uani 1 1 d . . . .
C55 C 0.59565(19) 0.42859(15) 0.67730(11) 0.0205(5) Uani 1 1 d . . . .
C56 C 0.6918(2) 0.41062(17) 0.65362(12) 0.0266(5) Uani 1 1 d . . . .
H00T H 0.746637 0.395344 0.679727 0.032 Uiso 1 1 calc R . . .
C57 C 0.7073(2) 0.41511(18) 0.59164(13) 0.0315(6) Uani 1 1 d . . . .
H01S H 0.773215 0.403520 0.575111 0.038 Uiso 1 1 calc R . . .
C58 C 0.6269(2) 0.43642(18) 0.55413(13) 0.0303(6) Uani 1 1 d . . . .
H02E H 0.635104 0.438583 0.511207 0.036 Uiso 1 1 calc R . . .
C59 C 0.5339(2) 0.45455(16) 0.58068(12) 0.0262(5) Uani 1 1 d . . . .
H025 H 0.478341 0.470055 0.555243 0.031 Uiso 1 1 calc R . . .
C60 C 0.3035(2) 0.62156(16) 0.61548(12) 0.0266(5) Uani 1 1 d . . . .
H00V H 0.375842 0.660527 0.631429 0.032 Uiso 1 1 calc R . . .
C61 C 0.2197(3) 0.65789(17) 0.59261(13) 0.0346(6) Uani 1 1 d . . . .
H02L H 0.234421 0.720398 0.592550 0.041 Uiso 1 1 calc R . . .
C62 C 0.1153(3) 0.60139(18) 0.57015(13) 0.0364(7) Uani 1 1 d . . . .
H00O H 0.055717 0.624908 0.555805 0.044 Uiso 1 1 calc R . . .
C63 C 0.0971(2) 0.51011(17) 0.56847(12) 0.0293(6) Uani 1 1 d . . . .
H00L H 0.025984 0.469785 0.551575 0.035 Uiso 1 1 calc R . . .
C64 C 0.1846(2) 0.47836(15) 0.59187(11) 0.0218(5) Uani 1 1 d . . . .
C65 C 0.0542(2) 0.32865(15) 0.60096(12) 0.0223(5) Uani 1 1 d . . . .
C66 C -0.0243(2) 0.28207(17) 0.54847(13) 0.0327(6) Uani 1 1 d . . . .
H01L H -0.006352 0.281738 0.506557 0.039 Uiso 1 1 calc R . . .
C67 C -0.1300(2) 0.23570(18) 0.55785(15) 0.0401(7) Uani 1 1 d . . . .
H02M H -0.185577 0.204764 0.522438 0.048 Uiso 1 1 calc R . . .
C68 C -0.1529(2) 0.23519(18) 0.61889(16) 0.0380(7) Uani 1 1 d . . . .
H02I H -0.223832 0.202912 0.626362 0.046 Uiso 1 1 calc R . . .
C69 C -0.0712(2) 0.28231(16) 0.66876(14) 0.0291(6) Uani 1 1 d . . . .
H026 H -0.086664 0.281694 0.710971 0.035 Uiso 1 1 calc R . . .
C70 C 0.3116(2) 0.52647(16) 0.95848(11) 0.0224(5) Uani 1 1 d . . . .
H015 H 0.313410 0.475646 0.975855 0.027 Uiso 1 1 calc R . . .
C71 C 0.2943(2) 0.60716(16) 0.99239(12) 0.0237(5) Uani 1 1 d . . . .
H02K H 0.281408 0.622109 1.035630 0.028 Uiso 1 1 calc R . . .
C72 C 0.29999(19) 0.66184(15) 0.94857(11) 0.0198(5) Uani 1 1 d . . . .
C73 C 0.2085(2) 0.78989(16) 0.98098(12) 0.0252(5) Uani 1 1 d . . . .
C74 C 0.0954(2) 0.73347(18) 0.94298(13) 0.0312(6) Uani 1 1 d . . . .
H02A H 0.094655 0.736703 0.898268 0.047 Uiso 1 1 calc GR . . .
H02B H 0.034472 0.757483 0.960758 0.047 Uiso 1 1 calc GR . . .
H02C H 0.084978 0.670182 0.945666 0.047 Uiso 1 1 calc GR . . .
C75 C 0.2305(2) 0.88634(17) 0.97097(14) 0.0324(6) Uani 1 1 d . . . .
H01G H 0.302304 0.922607 0.995547 0.049 Uiso 1 1 calc GR . . .
H01I H 0.169843 0.913881 0.985356 0.049 Uiso 1 1 calc GR . . .
H01K H 0.233293 0.884257 0.925593 0.049 Uiso 1 1 calc GR . . .
C76 C 0.2099(2) 0.79362(18) 1.05178(13) 0.0323(6) Uani 1 1 d . . . .
H01A H 0.190517 0.731795 1.058014 0.048 Uiso 1 1 calc GR . . .
H01B H 0.155007 0.826150 1.068734 0.048 Uiso 1 1 calc GR . . .
H01C H 0.285075 0.825307 1.074213 0.048 Uiso 1 1 calc GR . . .
C80 C -0.0185(2) 0.52058(16) 0.69471(12) 0.0235(5) Uani 1 1 d . . . .
H019 H -0.072417 0.467715 0.671156 0.028 Uiso 1 1 calc R . . .
C81 C -0.0351(2) 0.60708(16) 0.70501(12) 0.0259(5) Uani 1 1 d . . . .
H027 H -0.099472 0.625159 0.690766 0.031 Uiso 1 1 calc R . . .
C82 C 0.0653(2) 0.66207(16) 0.74140(12) 0.0260(5) Uani 1 1 d . . . .
C83 C 0.0514(2) 0.82256(16) 0.74904(13) 0.0293(6) Uani 1 1 d . . . .
C84 C 0.0504(3) 0.81681(19) 0.67777(14) 0.0410(7) Uani 1 1 d . . . .
H03A H 0.127628 0.826621 0.667446 0.062 Uiso 1 1 calc GR . . .
H03B H 0.016259 0.863386 0.666406 0.062 Uiso 1 1 calc GR . . .
H03C H 0.006686 0.756717 0.653671 0.062 Uiso 1 1 calc GR . . .
C85 C 0.1278(3) 0.91299(18) 0.78625(16) 0.0427(7) Uani 1 1 d . . . .
H02U H 0.127799 0.917312 0.832066 0.064 Uiso 1 1 calc GR . . .
H02V H 0.100154 0.962709 0.774987 0.064 Uiso 1 1 calc GR . . .
H02W H 0.204375 0.917095 0.775648 0.064 Uiso 1 1 calc GR . . .
C86 C -0.0665(3) 0.8162(2) 0.76682(16) 0.0440(7) Uani 1 1 d . . . .
H02O H -0.064839 0.820616 0.812724 0.066 Uiso 1 1 calc GR . . .
H02P H -0.115967 0.757947 0.743288 0.066 Uiso 1 1 calc GR . . .
H02Q H -0.094787 0.865806 0.755931 0.066 Uiso 1 1 calc GR . . .
C90 C 0.5816(2) 0.65971(17) 0.70595(13) 0.0291(6) Uani 1 1 d . . . .
H01Y H 0.627844 0.631022 0.679679 0.035 Uiso 1 1 calc R . . .
C91 C 0.6038(2) 0.75180(17) 0.73144(14) 0.0341(6) Uani 1 1 d . . . .
H01P H 0.666033 0.797447 0.726805 0.041 Uiso 1 1 calc R . . .
C92 C 0.5144(2) 0.76303(16) 0.76553(12) 0.0245(5) Uani 1 1 d . . . .
C93 C 0.5629(2) 0.90654(16) 0.85078(13) 0.0306(6) Uani 1 1 d . . . .
C94 C 0.5881(3) 0.8601(2) 0.90336(15) 0.0409(7) Uani 1 1 d . . . .
H0AA H 0.518202 0.836411 0.919524 0.061 Uiso 1 1 calc GR . . .
H0AB H 0.640692 0.903974 0.938149 0.061 Uiso 1 1 calc GR . . .
H0AC H 0.621663 0.810008 0.886264 0.061 Uiso 1 1 calc GR . . .
C95 C 0.5005(2) 0.97951(18) 0.87480(16) 0.0403(7) Uani 1 1 d . . . .
H01D H 0.486695 1.009966 0.840858 0.060 Uiso 1 1 calc GR . . .
H01E H 0.546274 1.024053 0.911871 0.060 Uiso 1 1 calc GR . . .
H01F H 0.428639 0.951145 0.887020 0.060 Uiso 1 1 calc GR . . .
C96 C 0.6723(2) 0.95004(19) 0.82900(16) 0.0419(7) Uani 1 1 d . . . .
H H 0.715772 1.000611 0.863408 0.063 Uiso 1 1 calc GR . . .
H02 H 0.716205 0.904853 0.818223 0.063 Uiso 1 1 calc GR . . .
HA H 0.655386 0.972614 0.791381 0.063 Uiso 1 1 calc GR . . .
C100 C 0.0482(4) 0.0683(3) 0.47093(19) 0.0740(13) Uani 1 1 d . . . .
H1AA H 0.081216 0.115218 0.451477 0.089 Uiso 1 1 calc R . . .
C101 C 0.1139(4) 0.0203(3) 0.49656(19) 0.0718(12) Uani 1 1 d . . . .
H4 H 0.192335 0.033687 0.493933 0.086 Uiso 1 1 calc R . . .
C102 C 0.0670(4) -0.0476(3) 0.52623(19) 0.0726(13) Uani 1 1 d . . . .
H2 H 0.113291 -0.079487 0.544402 0.087 Uiso 1 1 calc R . . .
C103 C 0.9962(3) 1.0173(2) 0.94009(16) 0.0450(8) Uani 1 1 d . . . .
H2AA H 0.993697 1.029388 0.898893 0.054 Uiso 1 1 calc R . . .
C104 C 0.9291(3) 0.9382(2) 0.94935(16) 0.0449(7) Uani 1 1 d . . . .
H32 H 0.880466 0.895740 0.914570 0.054 Uiso 1 1 calc R . . .
C105 C 0.9332(3) 0.9213(2) 1.00925(16) 0.0446(8) Uani 1 1 d . . . .
H1AB H 0.887207 0.867167 1.015749 0.054 Uiso 1 1 calc R . . .
C106 C 0.5166(18) 0.9174(9) 0.6598(6) 0.073(5) Uani 0.289(4) 1 d . P B 2
H5AA H 0.554188 0.882835 0.681200 0.088 Uiso 0.289(4) 1 calc R P B 2
C107 C 0.410(2) 0.9162(12) 0.6704(10) 0.083(7) Uani 0.289(4) 1 d . P B 2
H8AA H 0.374172 0.892276 0.702470 0.099 Uiso 0.289(4) 1 calc R P B 2
C109 C 0.410(3) 1.0092(12) 0.5954(11) 0.097(10) Uani 0.289(4) 1 d . P B 2
H18 H 0.365828 1.042840 0.577428 0.116 Uiso 0.289(4) 1 calc R P B 2
C110 C 0.519(3) 1.0166(14) 0.5860(8) 0.115(9) Uani 0.289(4) 1 d . P B 2
H7AA H 0.555892 1.052297 0.559593 0.138 Uiso 0.289(4) 1 calc R P B 2
C111 C 0.5759(17) 0.9636(12) 0.6212(8) 0.090(6) Uani 0.289(4) 1 d . P B 2
H6AA H 0.651601 0.961729 0.616982 0.108 Uiso 0.289(4) 1 calc R P B 2
C208 C 0.366(4) 0.951(3) 0.632(2) 0.091(16) Uani 0.289(4) 1 d . P B 2
H6A H 0.285909 0.934176 0.626580 0.109 Uiso 0.289(4) 1 calc R P B 2
C108 C 0.3611(11) 0.9530(5) 0.6474(7) 0.046(2) Uani 0.711(4) 1 d . P B 1
H6 H 0.338714 0.977585 0.687032 0.055 Uiso 0.711(4) 1 calc R P B 1
C206 C 0.3769(4) 0.9517(3) 0.5369(2) 0.0436(12) Uani 0.711(4) 1 d . P B 1
H3AA H 0.366397 0.978566 0.502155 0.052 Uiso 0.711(4) 1 calc R P B 1
C207 C 0.3477(5) 0.9875(4) 0.5954(4) 0.0446(15) Uani 0.711(4) 1 d . P B 1
H5 H 0.316613 1.038749 0.599608 0.054 Uiso 0.711(4) 1 calc R P B 1
C209 C 0.4118(5) 0.8760(4) 0.6384(3) 0.0507(14) Uani 0.711(4) 1 d . P B 1
H3 H 0.427053 0.850954 0.673525 0.061 Uiso 0.711(4) 1 calc R P B 1
C210 C 0.4377(4) 0.8395(3) 0.5800(3) 0.0530(14) Uani 0.711(4) 1 d . P B 1
H1 H 0.467528 0.787560 0.574474 0.064 Uiso 0.711(4) 1 calc R P B 1
C211 C 0.4216(4) 0.8766(3) 0.5289(2) 0.0475(12) Uani 0.711(4) 1 d . P B 1
H4AA H 0.440768 0.850989 0.488580 0.057 Uiso 0.711(4) 1 calc R P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Fe1 N11 151.12(7) . .
O1 Fe1 N12 104.66(6) . .
O11 Fe1 O1 81.86(6) . .
O11 Fe1 N11 73.84(6) . .
O11 Fe1 N12 159.49(7) . .
O31 Fe1 O1 83.67(6) . .
O31 Fe1 O11 89.10(6) . .
O31 Fe1 N11 110.86(7) . .
O31 Fe1 N12 72.63(7) . .
O31 Fe1 N13 156.58(7) . .
N11 Fe1 N12 103.53(7) . .
N13 Fe1 O1 82.00(6) . .
N13 Fe1 O11 107.02(7) . .
N13 Fe1 N11 90.29(7) . .
N13 Fe1 N12 93.24(8) . .
O1 Fe2 O11 90.14(6) . .
O1 Fe2 O21 84.99(6) . .
O1 Fe2 N21 106.48(7) . .
O1 Fe2 N22 153.65(7) . .
O1 Fe2 N23 86.79(7) . .
O11 Fe2 O21 92.12(6) . .
O11 Fe2 N21 73.58(7) . .
O11 Fe2 N22 105.55(7) . .
O11 Fe2 N23 160.66(7) . .
O21 Fe2 N21 161.37(6) . .
O21 Fe2 N22 73.61(7) . .
O21 Fe2 N23 106.61(7) . .
N22 Fe2 N21 98.32(7) . .
N23 Fe2 N21 88.99(7) . .
N23 Fe2 N22 84.86(7) . .
O1 Fe3 O31 85.16(6) . .
O1 Fe3 N31 100.37(7) . .
O1 Fe3 N32 156.73(7) . .
O1 Fe3 N33 85.98(7) . .
O21 Fe3 O1 84.28(6) . .
O21 Fe3 O31 93.56(6) . .
O21 Fe3 N31 72.86(6) . .
O21 Fe3 N32 109.27(7) . .
O21 Fe3 N33 158.19(7) . .
O31 Fe3 N31 164.55(7) . .
O31 Fe3 N32 75.42(6) . .
O31 Fe3 N33 105.01(7) . .
N32 Fe3 N31 101.71(7) . .
N33 Fe3 N31 89.84(7) . .
N33 Fe3 N32 86.79(8) . .
O1 Fe4 N14 86.20(7) . .
O1 Fe4 N24 85.46(7) . .
O1 Fe4 N34 87.41(7) . .
O2 Fe4 O1 177.11(7) . .
O2 Fe4 N14 96.27(7) . .
O2 Fe4 N24 92.03(7) . .
O2 Fe4 N34 92.77(7) . .
N14 Fe4 N24 118.33(8) . .
N14 Fe4 N34 117.49(8) . .
N34 Fe4 N24 122.98(8) . .
Fe2 O1 Fe1 94.10(6) . .
Fe2 O1 Fe3 96.69(7) . .
Fe3 O1 Fe1 94.50(6) . .
Fe4 O1 Fe1 121.47(7) . .
Fe4 O1 Fe2 123.38(8) . .
Fe4 O1 Fe3 119.82(7) . .
Fe2 O11 Fe1 93.53(6) . .
C11 O11 Fe1 115.16(13) . .
C11 O11 Fe2 123.55(13) . .
Fe3 O21 Fe2 93.98(6) . .
C21 O21 Fe2 114.88(14) . .
C21 O21 Fe3 123.40(13) . .
Fe1 O31 Fe3 96.56(6) . .
C31 O31 Fe1 123.15(13) . .
C31 O31 Fe3 114.63(12) . .
C40 N11 Fe1 124.94(16) . .
C44 N11 Fe1 115.98(15) . .
C44 N11 C40 118.60(19) . .
C50 N12 Fe1 123.96(17) . .
C50 N12 C54 118.5(2) . .
C54 N12 Fe1 116.15(15) . .
N14 N13 Fe1 119.60(14) . .
C70 N13 Fe1 133.87(16) . .
C70 N13 N14 106.09(18) . .
N13 N14 Fe4 121.43(14) . .
C72 N14 Fe4 128.41(15) . .
C72 N14 N13 109.04(18) . .
C72 N15 H00F 105.3(19) . .
C72 N15 C73 120.47(19) . .
C73 N15 H00F 110.2(19) . .
C45 N21 Fe2 115.40(15) . .
C45 N21 C49 118.9(2) . .
C49 N21 Fe2 124.45(15) . .
C65 N22 Fe2 113.79(15) . .
C65 N22 C69 119.4(2) . .
C69 N22 Fe2 126.66(18) . .
N24 N23 Fe2 118.21(14) . .
C80 N23 Fe2 134.57(16) . .
C80 N23 N24 106.90(18) . .
N23 N24 Fe4 121.08(14) . .
C82 N24 Fe4 130.97(16) . .
C82 N24 N23 107.93(18) . .
C82 N25 H00S 114(2) . .
C82 N25 C83 124.5(5) . .
C83 N25 H00S 109(2) . .
C82 N26 H00S 109(3) . .
C82 N26 C83 121.7(16) . .
C83 N26 H00S 109(3) . .
C60 N31 Fe3 122.02(17) . .
C64 N31 Fe3 113.98(14) . .
C64 N31 C60 118.5(2) . .
C55 N32 Fe3 113.92(15) . .
C55 N32 C59 119.1(2) . .
C59 N32 Fe3 126.95(16) . .
N34 N33 Fe3 118.57(14) . .
C90 N33 Fe3 133.41(17) . .
C90 N33 N34 106.64(19) . .
N33 N34 Fe4 120.64(13) . .
C92 N34 Fe4 130.82(16) . .
C92 N34 N33 108.53(19) . .
C92 N35 H00N 105.4(19) . .
C92 N35 C93 120.2(2) . .
C93 N35 H00N 110.5(19) . .
C2 C1 C6 119.1(2) . .
C2 C1 C37 119.0(2) . .
C6 C1 C37 121.8(2) . .
C1 C2 H00M 119.5 . .
C1 C2 C3 120.9(2) . .
C3 C2 H00M 119.5 . .
C2 C3 C17 122.7(2) . .
C4 C3 C2 119.0(2) . .
C4 C3 C17 118.3(2) . .
C3 C4 H00U 119.6 . .
C3 C4 C5 120.8(2) . .
C5 C4 H00U 119.6 . .
C4 C5 C27 120.0(2) . .
C6 C5 C4 119.3(2) . .
C6 C5 C27 120.5(2) . .
C1 C6 H01V 119.7 . .
C5 C6 C1 120.6(2) . .
C5 C6 H01V 119.7 . .
O11 C11 C12 111.47(18) . .
O11 C11 C44 107.79(18) . .
O11 C11 C45 106.57(17) . .
C44 C11 C12 110.29(17) . .
C44 C11 C45 111.68(19) . .
C45 C11 C12 108.99(18) . .
C13 C12 C11 119.8(2) . .
C13 C12 C17 117.6(2) . .
C17 C12 C11 122.5(2) . .
C12 C13 H02X 119.0 . .
C14 C13 C12 122.0(2) . .
C14 C13 H02X 119.0 . .
C13 C14 H02Z 120.1 . .
C15 C14 C13 119.9(2) . .
C15 C14 H02Z 120.1 . .
C14 C15 H02G 120.4 . .
C14 C15 C16 119.3(2) . .
C16 C15 H02G 120.4 . .
C15 C16 H02N 119.1 . .
C15 C16 C17 121.8(2) . .
C17 C16 H02N 119.1 . .
C12 C17 C3 124.3(2) . .
C16 C17 C3 116.4(2) . .
C16 C17 C12 119.3(2) . .
O21 C21 C22 112.20(19) . .
O21 C21 C64 105.40(18) . .
O21 C21 C65 107.30(18) . .
C22 C21 C64 109.29(18) . .
C22 C21 C65 110.40(19) . .
C65 C21 C64 112.18(19) . .
C23 C22 C21 119.4(2) . .
C23 C22 C27 117.9(2) . .
C27 C22 C21 122.7(2) . .
C22 C23 H02H 119.0 . .
C24 C23 C22 122.1(2) . .
C24 C23 H02H 119.0 . .
C23 C24 H01H 120.0 . .
C23 C24 C25 120.1(2) . .
C25 C24 H01H 120.0 . .
C24 C25 H016 120.6 . .
C24 C25 C26 118.8(3) . .
C26 C25 H016 120.6 . .
C25 C26 H02F 119.0 . .
C27 C26 C25 122.0(3) . .
C27 C26 H02F 119.0 . .
C22 C27 C5 122.7(2) . .
C26 C27 C5 118.2(2) . .
C26 C27 C22 119.1(2) . .
O31 C31 C32 112.06(17) . .
O31 C31 C54 107.07(18) . .
O31 C31 C55 108.09(18) . .
C54 C31 C32 109.66(18) . .
C54 C31 C55 112.48(17) . .
C55 C31 C32 107.54(18) . .
C33 C32 C31 120.1(2) . .
C33 C32 C37 118.4(2) . .
C37 C32 C31 121.4(2) . .
C32 C33 H028 119.0 . .
C34 C33 C32 121.9(2) . .
C34 C33 H028 119.0 . .
C33 C34 H02J 120.2 . .
C35 C34 C33 119.7(2) . .
C35 C34 H02J 120.2 . .
C34 C35 H01Z 120.3 . .
C34 C35 C36 119.4(2) . .
C36 C35 H01Z 120.3 . .
C35 C36 H00Z 119.2 . .
C35 C36 C37 121.6(2) . .
C37 C36 H00Z 119.2 . .
C32 C37 C1 124.0(2) . .
C36 C37 C1 117.0(2) . .
C36 C37 C32 118.9(2) . .
N11 C40 H02Y 118.5 . .
N11 C40 C41 123.0(2) . .
C41 C40 H02Y 118.5 . .
C40 C41 H00R 120.7 . .
C42 C41 C40 118.5(2) . .
C42 C41 H00R 120.7 . .
C41 C42 H00Y 120.6 . .
C41 C42 C43 118.9(2) . .
C43 C42 H00Y 120.6 . .
C42 C43 H00I 120.1 . .
C44 C43 C42 119.8(2) . .
C44 C43 H00I 120.1 . .
N11 C44 C11 114.58(18) . .
N11 C44 C43 121.3(2) . .
C43 C44 C11 124.1(2) . .
N21 C45 C11 112.67(19) . .
N21 C45 C46 121.7(2) . .
C46 C45 C11 125.7(2) . .
C45 C46 H01R 120.6 . .
C45 C46 C47 118.8(2) . .
C47 C46 H01R 120.6 . .
C46 C47 H02D 120.2 . .
C48 C47 C46 119.5(2) . .
C48 C47 H02D 120.2 . .
C47 C48 H02T 120.6 . .
C47 C48 C49 118.8(2) . .
C49 C48 H02T 120.6 . .
N21 C49 C48 122.3(2) . .
N21 C49 H01J 118.9 . .
C48 C49 H01J 118.9 . .
N12 C50 H022 118.5 . .
N12 C50 C51 122.9(2) . .
C51 C50 H022 118.5 . .
C50 C51 H02R 120.8 . .
C52 C51 C50 118.4(2) . .
C52 C51 H02R 120.8 . .
C51 C52 H01Q 120.4 . .
C51 C52 C53 119.2(2) . .
C53 C52 H01Q 120.4 . .
C52 C53 H02S 120.5 . .
C52 C53 C54 119.1(2) . .
C54 C53 H02S 120.5 . .
N12 C54 C31 112.85(19) . .
N12 C54 C53 121.9(2) . .
C53 C54 C31 125.2(2) . .
N32 C55 C31 115.0(2) . .
N32 C55 C56 120.7(2) . .
C56 C55 C31 124.0(2) . .
C55 C56 H00T 120.2 . .
C57 C56 C55 119.5(2) . .
C57 C56 H00T 120.2 . .
C56 C57 H01S 120.2 . .
C58 C57 C56 119.7(2) . .
C58 C57 H01S 120.2 . .
C57 C58 H02E 121.0 . .
C57 C58 C59 118.0(2) . .
C59 C58 H02E 121.0 . .
N32 C59 C58 123.0(2) . .
N32 C59 H025 118.5 . .
C58 C59 H025 118.5 . .
N31 C60 H00V 118.8 . .
N31 C60 C61 122.4(2) . .
C61 C60 H00V 118.8 . .
C60 C61 H02L 120.8 . .
C62 C61 C60 118.4(2) . .
C62 C61 H02L 120.8 . .
C61 C62 H00O 120.2 . .
C61 C62 C63 119.7(3) . .
C63 C62 H00O 120.2 . .
C62 C63 H00L 120.6 . .
C62 C63 C64 118.8(3) . .
C64 C63 H00L 120.6 . .
N31 C64 C21 112.58(19) . .
N31 C64 C63 122.0(2) . .
C63 C64 C21 125.3(2) . .
N22 C65 C21 114.7(2) . .
N22 C65 C66 120.9(2) . .
C66 C65 C21 124.4(2) . .
C65 C66 H01L 120.4 . .
C65 C66 C67 119.2(3) . .
C67 C66 H01L 120.4 . .
C66 C67 H02M 120.3 . .
C68 C67 C66 119.3(3) . .
C68 C67 H02M 120.3 . .
C67 C68 H02I 120.7 . .
C69 C68 C67 118.5(3) . .
C69 C68 H02I 120.7 . .
N22 C69 C68 122.7(3) . .
N22 C69 H026 118.7 . .
C68 C69 H026 118.7 . .
N13 C70 H015 124.2 . .
N13 C70 C71 111.6(2) . .
C71 C70 H015 124.2 . .
C70 C71 H02K 127.8 . .
C70 C71 C72 104.4(2) . .
C72 C71 H02K 127.8 . .
N14 C72 N15 119.4(2) . .
N14 C72 C71 108.9(2) . .
N15 C72 C71 131.4(2) . .
N15 C73 C74 111.0(2) . .
N15 C73 C75 105.13(19) . .
N15 C73 C76 110.4(2) . .
C75 C73 C74 109.4(2) . .
C76 C73 C74 111.3(2) . .
C76 C73 C75 109.4(2) . .
C73 C74 H02A 109.5 . .
C73 C74 H02B 109.5 . .
C73 C74 H02C 109.5 . .
H02A C74 H02B 109.5 . .
H02A C74 H02C 109.5 . .
H02B C74 H02C 109.5 . .
C73 C75 H01G 109.5 . .
C73 C75 H01I 109.5 . .
C73 C75 H01K 109.5 . .
H01G C75 H01I 109.5 . .
H01G C75 H01K 109.5 . .
H01I C75 H01K 109.5 . .
C73 C76 H01A 109.5 . .
C73 C76 H01B 109.5 . .
C73 C76 H01C 109.5 . .
H01A C76 H01B 109.5 . .
H01A C76 H01C 109.5 . .
H01B C76 H01C 109.5 . .
N23 C80 H019 124.1 . .
N23 C80 C81 111.8(2) . .
C81 C80 H019 124.1 . .
C80 C81 H027 128.0 . .
C80 C81 C82 104.0(2) . .
C82 C81 H027 128.0 . .
N24 C82 N25 119.2(3) . .
N24 C82 N26 114.7(9) . .
N24 C82 C81 109.4(2) . .
N25 C82 C81 131.0(3) . .
C81 C82 N26 132.4(8) . .
N25 C83 C84 115.1(5) . .
N25 C83 C85 106.1(3) . .
N25 C83 C86 107.2(5) . .
N26 C83 C84 95.7(11) . .
N26 C83 C85 105.5(8) . .
N26 C83 C86 126.0(11) . .
C85 C83 C84 109.2(2) . .
C86 C83 C84 110.1(2) . .
C86 C83 C85 109.0(2) . .
C83 C84 H03A 109.5 . .
C83 C84 H03B 109.5 . .
C83 C84 H03C 109.5 . .
H03A C84 H03B 109.5 . .
H03A C84 H03C 109.5 . .
H03B C84 H03C 109.5 . .
C83 C85 H02U 109.5 . .
C83 C85 H02V 109.5 . .
C83 C85 H02W 109.5 . .
H02U C85 H02V 109.5 . .
H02U C85 H02W 109.5 . .
H02V C85 H02W 109.5 . .
C83 C86 H02O 109.5 . .
C83 C86 H02P 109.5 . .
C83 C86 H02Q 109.5 . .
H02O C86 H02P 109.5 . .
H02O C86 H02Q 109.5 . .
H02P C86 H02Q 109.5 . .
N33 C90 H01Y 124.4 . .
N33 C90 C91 111.2(2) . .
C91 C90 H01Y 124.4 . .
C90 C91 H01P 127.7 . .
C90 C91 C92 104.6(2) . .
C92 C91 H01P 127.7 . .
N34 C92 N35 120.4(2) . .
N34 C92 C91 109.0(2) . .
C91 C92 N35 130.5(2) . .
N35 C93 C94 111.3(2) . .
N35 C93 C95 105.1(2) . .
N35 C93 C96 110.7(2) . .
C94 C93 C95 110.4(2) . .
C94 C93 C96 109.8(2) . .
C96 C93 C95 109.5(2) . .
C93 C94 H0AA 109.5 . .
C93 C94 H0AB 109.5 . .
C93 C94 H0AC 109.5 . .
H0AA C94 H0AB 109.5 . .
H0AA C94 H0AC 109.5 . .
H0AB C94 H0AC 109.5 . .
C93 C95 H01D 109.5 . .
C93 C95 H01E 109.5 . .
C93 C95 H01F 109.5 . .
H01D C95 H01E 109.5 . .
H01D C95 H01F 109.5 . .
H01E C95 H01F 109.5 . .
C93 C96 H 109.5 . .
C93 C96 H02 109.5 . .
C93 C96 HA 109.5 . .
H C96 HA 109.5 . .
H02 C96 H 109.5 . .
H02 C96 HA 109.5 . .
C101 C100 H1AA 120.2 . .
C101 C100 C102 119.5(5) . 2_556
C102 C100 H1AA 120.2 2_556 .
C100 C101 H4 119.6 . .
C100 C101 C102 120.9(5) . .
C102 C101 H4 119.6 . .
C100 C102 C101 119.6(4) 2_556 .
C100 C102 H2 120.2 2_556 .
C101 C102 H2 120.2 . .
C104 C103 H2AA 120.0 . .
C105 C103 H2AA 120.0 2_777 .
C105 C103 C104 120.0(3) 2_777 .
C103 C104 H32 120.2 . .
C105 C104 C103 119.6(3) . .
C105 C104 H32 120.2 . .
C103 C105 H1AB 119.8 2_777 .
C104 C105 C103 120.4(3) . 2_777
C104 C105 H1AB 119.8 . .
C107 C106 H5AA 116.9 . .
C107 C106 C111 126.1(15) . .
C111 C106 H5AA 116.9 . .
C106 C107 H8AA 125.1 . .
C208 C107 C106 110(3) . .
C208 C107 H8AA 125.1 . .
C110 C109 H18 121.3 . .
C110 C109 C208 117(3) . .
C208 C109 H18 121.3 . .
C109 C110 H7AA 123.4 . .
C109 C110 C111 113.2(17) . .
C111 C110 H7AA 123.4 . .
C106 C111 C110 118.5(19) . .
C106 C111 H6AA 120.8 . .
C110 C111 H6AA 120.8 . .
C107 C208 C109 132(4) . .
C107 C208 H6A 113.8 . .
C109 C208 H6A 113.8 . .
C207 C108 H6 122.1 . .
C207 C108 C209 115.8(11) . .
C209 C108 H6 122.1 . .
C207 C206 H3AA 120.0 . .
C207 C206 C211 119.9(5) . .
C211 C206 H3AA 120.0 . .
C108 C207 C206 123.3(8) . .
C108 C207 H5 118.4 . .
C206 C207 H5 118.4 . .
C108 C209 H3 119.8 . .
C210 C209 C108 120.5(7) . .
C210 C209 H3 119.8 . .
C209 C210 H1 119.4 . .
C209 C210 C211 121.3(5) . .
C211 C210 H1 119.4 . .
C206 C211 H4AA 120.4 . .
C210 C211 C206 119.2(5) . .
C210 C211 H4AA 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.1391(14) .
Fe1 O11 2.1364(15) .
Fe1 O31 2.0460(15) .
Fe1 N11 2.1925(18) .
Fe1 N12 2.260(2) .
Fe1 N13 2.124(2) .
Fe2 O1 1.9669(15) .
Fe2 O11 1.9893(14) .
Fe2 O21 2.0796(16) .
Fe2 N21 2.239(2) .
Fe2 N22 2.197(2) .
Fe2 N23 2.0840(19) .
Fe3 O1 2.0504(15) .
Fe3 O21 2.0255(16) .
Fe3 O31 2.0762(15) .
Fe3 N31 2.2803(19) .
Fe3 N32 2.148(2) .
Fe3 N33 2.0903(19) .
Fe4 O1 1.9651(15) .
Fe4 O2 1.8175(16) .
Fe4 N14 2.0928(19) .
Fe4 N24 2.1040(19) .
Fe4 N34 2.0977(19) .
O11 C11 1.388(2) .
O21 C21 1.391(3) .
O31 C31 1.385(3) .
N11 C40 1.346(3) .
N11 C44 1.343(3) .
N12 C50 1.340(3) .
N12 C54 1.345(3) .
N13 N14 1.388(2) .
N13 C70 1.341(3) .
N15 H00F 0.91(3) .
N15 C72 1.400(3) .
N15 C73 1.483(3) .
N21 C45 1.345(3) .
N21 C49 1.346(3) .
N22 C65 1.342(3) .
N22 C69 1.343(3) .
N24 N23 1.387(3) .
N24 C82 1.358(3) .
N25 H00S 0.85(4) .
N25 C82 1.366(5) .
N25 C83 1.475(5) .
N26 H00S 0.87(4) .
N31 C60 1.343(3) .
N31 C64 1.340(3) .
N32 C55 1.343(3) .
N32 C59 1.346(3) .
N33 N34 1.378(3) .
N33 C90 1.342(3) .
N35 H00N 1.00(3) .
N35 C92 1.402(3) .
N35 C93 1.476(3) .
C1 C6 1.394(3) .
C2 C1 1.389(3) .
C2 H00M 0.9500 .
C3 C2 1.393(3) .
C3 C4 1.386(3) .
C3 C17 1.493(3) .
C4 H00U 0.9500 .
C4 C5 1.395(3) .
C5 C6 1.385(3) .
C6 H01V 0.9500 .
C12 C11 1.556(3) .
C12 C13 1.405(3) .
C13 H02X 0.9500 .
C13 C14 1.383(3) .
C14 H02Z 0.9500 .
C15 C14 1.375(4) .
C15 H02G 0.9500 .
C15 C16 1.385(4) .
C16 H02N 0.9500 .
C17 C12 1.405(3) .
C17 C16 1.396(3) .
C22 C21 1.545(3) .
C22 C23 1.403(3) .
C22 C27 1.409(3) .
C23 H02H 0.9500 .
C24 C23 1.374(4) .
C24 H01H 0.9500 .
C25 C24 1.379(4) .
C25 H016 0.9500 .
C25 C26 1.393(4) .
C26 H02F 0.9500 .
C27 C5 1.494(3) .
C27 C26 1.388(4) .
C31 C54 1.550(3) .
C32 C31 1.557(3) .
C32 C33 1.391(3) .
C32 C37 1.405(3) .
C33 H028 0.9500 .
C33 C34 1.386(3) .
C34 H02J 0.9500 .
C35 C34 1.376(4) .
C35 H01Z 0.9500 .
C36 C35 1.388(4) .
C36 H00Z 0.9500 .
C36 C37 1.397(3) .
C37 C1 1.494(3) .
C40 H02Y 0.9500 .
C41 C40 1.385(3) .
C41 H00R 0.9500 .
C41 C42 1.375(4) .
C42 H00Y 0.9500 .
C43 C42 1.392(4) .
C43 H00I 0.9500 .
C43 C44 1.387(3) .
C44 C11 1.543(3) .
C45 C11 1.552(3) .
C45 C46 1.384(3) .
C46 H01R 0.9500 .
C46 C47 1.386(4) .
C47 H02D 0.9500 .
C47 C48 1.376(4) .
C48 H02T 0.9500 .
C49 C48 1.377(4) .
C49 H01J 0.9500 .
C50 H022 0.9500 .
C50 C51 1.387(4) .
C51 H02R 0.9500 .
C52 C51 1.384(4) .
C52 H01Q 0.9500 .
C52 C53 1.387(4) .
C53 H02S 0.9500 .
C54 C53 1.390(3) .
C55 C31 1.555(3) .
C56 C55 1.387(3) .
C56 H00T 0.9500 .
C56 C57 1.385(4) .
C57 H01S 0.9500 .
C57 C58 1.374(4) .
C58 H02E 0.9500 .
C59 C58 1.378(4) .
C59 H025 0.9500 .
C60 H00V 0.9500 .
C60 C61 1.390(4) .
C61 H02L 0.9500 .
C62 C61 1.371(4) .
C62 H00O 0.9500 .
C63 C62 1.381(3) .
C63 H00L 0.9500 .
C64 C21 1.551(3) .
C64 C63 1.386(3) .
C65 C21 1.551(3) .
C65 C66 1.385(3) .
C66 H01L 0.9500 .
C66 C67 1.393(4) .
C67 H02M 0.9500 .
C68 C67 1.374(4) .
C68 H02I 0.9500 .
C69 C68 1.372(4) .
C69 H026 0.9500 .
C70 H015 0.9500 .
C70 C71 1.383(3) .
C71 H02K 0.9500 .
C72 N14 1.347(3) .
C72 C71 1.400(3) .
C73 C74 1.535(4) .
C74 H02A 0.9800 .
C74 H02B 0.9800 .
C74 H02C 0.9800 .
C75 C73 1.531(3) .
C75 H01G 0.9800 .
C75 H01I 0.9800 .
C75 H01K 0.9800 .
C76 C73 1.521(4) .
C76 H01A 0.9800 .
C76 H01B 0.9800 .
C76 H01C 0.9800 .
C80 N23 1.337(3) .
C80 H019 0.9500 .
C80 C81 1.381(3) .
C81 H027 0.9500 .
C81 C82 1.404(3) .
C82 N26 1.41(2) .
C83 N26 1.467(19) .
C83 C84 1.526(4) .
C83 C85 1.524(4) .
C83 C86 1.519(4) .
C84 H03A 0.9800 .
C84 H03B 0.9800 .
C84 H03C 0.9800 .
C85 H02U 0.9800 .
C85 H02V 0.9800 .
C85 H02W 0.9800 .
C86 H02O 0.9800 .
C86 H02P 0.9800 .
C86 H02Q 0.9800 .
C90 H01Y 0.9500 .
C91 C90 1.378(4) .
C91 H01P 0.9500 .
C92 N34 1.353(3) .
C92 C91 1.394(4) .
C93 C94 1.521(4) .
C93 C96 1.525(4) .
C94 H0AA 0.9800 .
C94 H0AB 0.9800 .
C94 H0AC 0.9800 .
C95 C93 1.534(4) .
C95 H01D 0.9800 .
C95 H01E 0.9800 .
C95 H01F 0.9800 .
C96 H 0.9800 .
C96 H02 0.9800 .
C96 HA 0.9800 .
C100 H1AA 0.9500 .
C100 C101 1.379(6) .
C100 C102 1.392(6) 2_556
C101 H4 0.9500 .
C102 C101 1.393(6) .
C102 H2 0.9500 .
C103 H2AA 0.9500 .
C104 C103 1.386(4) .
C104 H32 0.9500 .
C104 C105 1.377(5) .
C105 C103 1.380(5) 2_777
C105 H1AB 0.9500 .
C106 H5AA 0.9500 .
C106 C107 1.35(3) .
C106 C111 1.37(2) .
C107 H8AA 0.9500 .
C107 C208 1.24(5) .
C109 H18 0.9500 .
C109 C208 1.38(4) .
C110 C109 1.36(3) .
C110 H7AA 0.9500 .
C111 C110 1.48(3) .
C111 H6AA 0.9500 .
C208 H6A 0.9500 .
C108 H6 0.9500 .
C206 H3AA 0.9500 .
C206 C211 1.384(6) .
C207 C108 1.362(17) .
C207 C206 1.380(9) .
C207 H5 0.9500 .
C209 C108 1.456(14) .
C209 H3 0.9500 .
C209 C210 1.365(9) .
C210 H1 0.9500 .
C210 C211 1.373(7) .
C211 H4AA 0.9500 .
