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#$Date: 2022-04-13 00:54:05 +0300 (Wed, 13 Apr 2022) $
#$Revision: 274492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129969.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_7129969
loop_
_publ_author_name
'Barrios, Leoní A.'
'Diego, Rosa'
'Darawsheh, Mohanad'
'Martínez, Jesús I.'
'Roubeau, Oliver'
'Aromí, Guillem'
_publ_section_title
;
 A ferric guest inside a spin crossover ferrous helicate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00928E
_journal_year                    2022
_chemical_formula_moiety
'C84 H60 Fe2 N18, C6 Fe O12, B F4, 3(C H4 O), 4.75(H2 O)'
_chemical_formula_sum            'C93 H81.5 B F4 Fe3 N18 O19.75'
_chemical_formula_weight         2021.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-12 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.814(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6737(16)
_cell_length_b                   16.6758(13)
_cell_length_c                   28.868(3)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.53
_cell_volume                     8910.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            220878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        28.650
_diffrn_reflns_theta_max         28.651
_diffrn_reflns_theta_min         1.469
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             4170
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         21201
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0742
_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)+(0.1140P)²+22.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18591
_reflns_number_total             21201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00928e2.cif
_cod_data_source_block           lp11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C93 H81.50 B F4 Fe3 N18 O19.75'
_cod_database_code               7129969
_shelx_shelxl_version_number     2017/1
_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_min   0.919
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Fe1 Fe 0.34125(2) 0.25282(3) 0.38037(2) 0.02610(12) Uani 1 1 d . . . . .
Fe2 Fe 0.35885(2) 0.28594(3) 0.75659(2) 0.02835(12) Uani 1 1 d . . . . .
N1 N 0.25222(15) 0.22035(16) 0.32623(10) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.27135(14) 0.32003(16) 0.39584(9) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.27344(15) 0.38237(17) 0.42587(10) 0.0296(5) Uani 1 1 d . . . . .
H3 H 0.312952 0.400297 0.448418 0.036 Uiso 1 1 calc R U . . .
N4 N 0.35012(15) 0.42192(17) 0.68185(10) 0.0292(5) Uani 1 1 d . . . . .
H4 H 0.324(3) 0.395(3) 0.6561(18) 0.044 Uiso 1 1 d . U . . .
N5 N 0.38242(14) 0.37971(17) 0.72366(10) 0.0287(5) Uani 1 1 d . . . . .
N6 N 0.44715(15) 0.32479(18) 0.81047(10) 0.0319(6) Uani 1 1 d . . . . .
N7 N 0.36681(14) 0.34144(16) 0.34425(9) 0.0273(5) Uani 1 1 d . . . . .
N8 N 0.42718(14) 0.29131(16) 0.43228(10) 0.0274(5) Uani 1 1 d . . . . .
N9 N 0.47009(15) 0.26405(17) 0.47626(10) 0.0291(5) Uani 1 1 d . . . . .
H9 H 0.457(3) 0.226(3) 0.4937(18) 0.044 Uiso 1 1 d . U . . .
N10 N 0.46528(14) 0.20626(16) 0.71253(9) 0.0270(5) Uani 1 1 d . . . . .
H10 H 0.460(2) 0.246(3) 0.6838(17) 0.040 Uiso 1 1 d . U . . .
N11 N 0.41734(15) 0.20596(17) 0.73671(10) 0.0281(5) Uani 1 1 d . . . . .
N12 N 0.34717(16) 0.1924(2) 0.79641(11) 0.0356(6) Uani 1 1 d . . . . .
N13 N 0.40484(15) 0.17690(17) 0.36066(10) 0.0303(5) Uani 1 1 d . . . . .
N14 N 0.32935(15) 0.15822(17) 0.41735(10) 0.0295(5) Uani 1 1 d . . . . .
N15 N 0.28318(16) 0.13488(18) 0.44026(10) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.265(3) 0.173(3) 0.4508(18) 0.046 Uiso 1 1 d . U . . .
N16 N 0.24658(16) 0.20193(18) 0.66915(10) 0.0315(6) Uani 1 1 d . . . . .
H16 H 0.277(3) 0.180(3) 0.6574(18) 0.047 Uiso 1 1 d . U . . .
N17 N 0.26803(15) 0.25809(18) 0.70492(11) 0.0325(6) Uani 1 1 d . . . . .
N18 N 0.29051(16) 0.35395(19) 0.77785(11) 0.0357(6) Uani 1 1 d . . . . .
C1 C 0.24730(19) 0.1681(2) 0.28952(12) 0.0329(7) Uani 1 1 d . . . . .
H1A H 0.290479 0.145362 0.287523 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1821(2) 0.1463(2) 0.25464(13) 0.0362(7) Uani 1 1 d . . . . .
H2A H 0.180639 0.110135 0.228886 0.043 Uiso 1 1 calc R U . . .
C3 C 0.11868(19) 0.1783(2) 0.25810(13) 0.0361(7) Uani 1 1 d . . . . .
H3A H 0.073222 0.163532 0.234918 0.043 Uiso 1 1 calc R U . . .
C4 C 0.12223(19) 0.2316(2) 0.29541(12) 0.0329(7) Uani 1 1 d . . . . .
H4A H 0.079396 0.253595 0.298459 0.039 Uiso 1 1 calc R U . . .
C5 C 0.19011(17) 0.25275(19) 0.32869(11) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.20188(17) 0.31172(19) 0.36723(11) 0.0278(6) Uani 1 1 d . . . . .
C7 C 0.15910(18) 0.3692(2) 0.37936(12) 0.0307(6) Uani 1 1 d . . . . .
H7A H 0.108318 0.376113 0.364990 0.037 Uiso 1 1 calc R U . . .
C8 C 0.20665(17) 0.4140(2) 0.41684(12) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.19400(18) 0.4846(2) 0.44315(12) 0.0308(6) Uani 1 1 d . . . . .
C10 C 0.1336(2) 0.5329(2) 0.42086(14) 0.0380(7) Uani 1 1 d . . . . .
H10A H 0.100423 0.519235 0.389361 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1225(2) 0.6008(2) 0.44498(15) 0.0428(8) Uani 1 1 d . . . . .
H11A H 0.081389 0.633563 0.429818 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1701(2) 0.6216(2) 0.49069(13) 0.0363(7) Uani 1 1 d . . . . .
H12A H 0.161789 0.668367 0.506775 0.044 Uiso 1 1 calc R U . . .
C13 C 0.23095(18) 0.5737(2) 0.51347(12) 0.0303(6) Uani 1 1 d . . . . .
C14 C 0.24178(17) 0.50456(19) 0.48947(12) 0.0289(6) Uani 1 1 d . . . . .
H14A H 0.282094 0.470963 0.504954 0.035 Uiso 1 1 calc R U . . .
C15 C 0.28309(18) 0.5954(2) 0.56261(12) 0.0300(6) Uani 1 1 d . . . . .
C16 C 0.3029(2) 0.6751(2) 0.57446(13) 0.0361(7) Uani 1 1 d . . . . .
H16A H 0.284414 0.715816 0.550460 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3494(2) 0.6954(2) 0.62098(15) 0.0416(8) Uani 1 1 d . . . . .
H17A H 0.363143 0.749770 0.628460 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3759(2) 0.6372(2) 0.65646(14) 0.0385(8) Uani 1 1 d . . . . .
H18A H 0.407613 0.651437 0.688306 0.046 Uiso 1 1 calc R U . . .
C19 C 0.35573(18) 0.5565(2) 0.64535(12) 0.0317(6) Uani 1 1 d . . . . .
C20 C 0.31062(18) 0.5363(2) 0.59798(12) 0.0307(6) Uani 1 1 d . . . . .
H20A H 0.298626 0.481736 0.589848 0.037 Uiso 1 1 calc R U . . .
C21 C 0.37990(18) 0.4963(2) 0.68477(12) 0.0310(6) Uani 1 1 d . . . . .
C22 C 0.43258(18) 0.5028(2) 0.73080(12) 0.0331(7) Uani 1 1 d . . . . .
H22A H 0.462123 0.547985 0.744178 0.040 Uiso 1 1 calc R U . . .
C23 C 0.43288(17) 0.4287(2) 0.75326(12) 0.0308(6) Uani 1 1 d . . . . .
C24 C 0.47378(17) 0.3957(2) 0.80099(12) 0.0313(6) Uani 1 1 d . . . . .
C25 C 0.53549(19) 0.4316(2) 0.83349(13) 0.0374(7) Uani 1 1 d . . . . .
H25A H 0.552566 0.481281 0.825684 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5712(2) 0.3930(3) 0.87733(14) 0.0435(9) Uani 1 1 d . . . . .
H26A H 0.613723 0.415638 0.900150 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5444(2) 0.3210(3) 0.88768(14) 0.0444(9) Uani 1 1 d . . . . .
H27A H 0.568206 0.293835 0.917743 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4824(2) 0.2889(2) 0.85381(13) 0.0378(7) Uani 1 1 d . . . . .
H28A H 0.464136 0.239719 0.861410 0.045 Uiso 1 1 calc R U . . .
C29 C 0.33138(18) 0.3645(2) 0.29755(12) 0.0323(7) Uani 1 1 d . . . . .
H29A H 0.286969 0.338983 0.279851 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3571(2) 0.4237(2) 0.27440(13) 0.0358(7) Uani 1 1 d . . . . .
H30A H 0.331249 0.437603 0.241159 0.043 Uiso 1 1 calc R U . . .
C31 C 0.42064(19) 0.4624(2) 0.30006(13) 0.0353(7) Uani 1 1 d . . . . .
H31A H 0.438627 0.504087 0.284968 0.042 Uiso 1 1 calc R U . . .
C32 C 0.45789(18) 0.4397(2) 0.34816(12) 0.0329(7) Uani 1 1 d . . . . .
H32A H 0.501971 0.465221 0.366490 0.039 Uiso 1 1 calc R U . . .
C33 C 0.42988(17) 0.37927(19) 0.36902(11) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.46536(16) 0.34657(19) 0.41844(11) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.53357(17) 0.3558(2) 0.45380(11) 0.0282(6) Uani 1 1 d . . . . .
H35A H 0.570750 0.391405 0.452860 0.034 Uiso 1 1 calc R U . . .
C36 C 0.53551(16) 0.30161(19) 0.49073(11) 0.0268(6) Uani 1 1 d . . . . .
C37 C 0.59522(17) 0.28134(19) 0.53567(11) 0.0265(6) Uani 1 1 d . . . . .
C38 C 0.66429(18) 0.3112(2) 0.54181(12) 0.0315(6) Uani 1 1 d . . . . .
H38A H 0.670687 0.347350 0.518205 0.038 Uiso 1 1 calc R U . . .
C39 C 0.72306(18) 0.2887(2) 0.58163(12) 0.0350(7) Uani 1 1 d . . . . .
H39A H 0.769706 0.308614 0.584921 0.042 Uiso 1 1 calc R U . . .
C40 C 0.71441(17) 0.2368(2) 0.61718(12) 0.0318(7) Uani 1 1 d . . . . .
H40A H 0.755079 0.220991 0.644464 0.038 Uiso 1 1 calc R U . . .
C41 C 0.64560(17) 0.2082(2) 0.61240(11) 0.0275(6) Uani 1 1 d . . . . .
C42 C 0.58638(17) 0.22961(19) 0.57152(11) 0.0271(6) Uani 1 1 d . . . . .
H42A H 0.539841 0.209046 0.567934 0.033 Uiso 1 1 calc R U . . .
C43 C 0.63523(17) 0.1571(2) 0.65176(11) 0.0281(6) Uani 1 1 d . . . . .
C44 C 0.68597(18) 0.0990(2) 0.67564(12) 0.0327(7) Uani 1 1 d . . . . .
H44A H 0.727432 0.090879 0.666401 0.039 Uiso 1 1 calc R U . . .
C45 C 0.67598(19) 0.0530(2) 0.71292(13) 0.0352(7) Uani 1 1 d . . . . .
H45A H 0.710195 0.012678 0.728502 0.042 Uiso 1 1 calc R U . . .
C46 C 0.61667(19) 0.0653(2) 0.72763(13) 0.0342(7) Uani 1 1 d . . . . .
H46A H 0.610816 0.034511 0.753711 0.041 Uiso 1 1 calc R U . . .
C47 C 0.56561(18) 0.12323(19) 0.70380(11) 0.0287(6) Uani 1 1 d . . . . .
C48 C 0.57467(17) 0.16855(19) 0.66578(11) 0.0277(6) Uani 1 1 d . . . . .
H48A H 0.539463 0.207412 0.649320 0.033 Uiso 1 1 calc R U . . .
C49 C 0.50475(18) 0.13736(19) 0.72127(11) 0.0289(6) Uani 1 1 d . . . . .
C50 C 0.48086(19) 0.0910(2) 0.75257(12) 0.0332(7) Uani 1 1 d . . . . .
H50A H 0.497899 0.039600 0.765535 0.040 Uiso 1 1 calc R U . . .
C51 C 0.42678(19) 0.1358(2) 0.76087(12) 0.0330(7) Uani 1 1 d . . . . .
C52 C 0.3842(2) 0.1254(2) 0.79287(13) 0.0380(8) Uani 1 1 d . . . . .
C53 C 0.3839(3) 0.0557(3) 0.81884(16) 0.0496(10) Uani 1 1 d . . . . .
H53A H 0.409478 0.009620 0.814558 0.059 Uiso 1 1 calc R U . . .
C54 C 0.3456(3) 0.0544(3) 0.85116(18) 0.0597(12) Uani 1 1 d . . . . .
H54A H 0.344707 0.007718 0.869770 0.072 Uiso 1 1 calc R U . . .
C55 C 0.3088(3) 0.1226(3) 0.85566(18) 0.0577(12) Uani 1 1 d . . . . .
H55A H 0.282888 0.123382 0.878068 0.069 Uiso 1 1 calc R U . . .
C56 C 0.3093(2) 0.1899(3) 0.82787(14) 0.0454(9) Uani 1 1 d . . . . .
H56A H 0.282428 0.235716 0.830876 0.055 Uiso 1 1 calc R U . . .
C57 C 0.44519(19) 0.1924(2) 0.33237(13) 0.0346(7) Uani 1 1 d . . . . .
H57A H 0.441726 0.243773 0.317508 0.042 Uiso 1 1 calc R U . . .
C58 C 0.49167(19) 0.1363(2) 0.32404(14) 0.0393(8) Uani 1 1 d . . . . .
H58A H 0.519117 0.148813 0.303531 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4975(2) 0.0614(2) 0.34622(16) 0.0438(9) Uani 1 1 d . . . . .
H59A H 0.529999 0.022432 0.341808 0.053 Uiso 1 1 calc R U . . .
C60 C 0.4555(2) 0.0445(2) 0.37465(15) 0.0403(8) Uani 1 1 d . . . . .
H60A H 0.458144 -0.006633 0.389723 0.048 Uiso 1 1 calc R U . . .
C61 C 0.40934(17) 0.1028(2) 0.38099(12) 0.0312(6) Uani 1 1 d . . . . .
C62 C 0.36131(17) 0.0915(2) 0.40915(12) 0.0303(6) Uani 1 1 d . . . . .
C63 C 0.33544(19) 0.0243(2) 0.42724(12) 0.0338(7) Uani 1 1 d . . . . .
H63A H 0.349317 -0.030080 0.426187 0.041 Uiso 1 1 calc R U . . .
C64 C 0.28571(19) 0.0537(2) 0.44686(12) 0.0331(7) Uani 1 1 d . . . . .
C65 C 0.2395(2) 0.0091(2) 0.46830(13) 0.0372(7) Uani 1 1 d . . . . .
C66 C 0.2257(3) -0.0720(3) 0.4557(2) 0.0629(14) Uani 1 1 d . . . . .
H66A H 0.245963 -0.096119 0.433606 0.076 Uiso 1 1 calc R U . . .
C67 C 0.1834(4) -0.1166(3) 0.4749(3) 0.083(2) Uani 1 1 d . . . . .
H67A H 0.174909 -0.171594 0.466313 0.099 Uiso 1 1 calc R U . . .
C68 C 0.1530(3) -0.0822(3) 0.5069(2) 0.0690(16) Uani 1 1 d . . . . .
H68A H 0.124348 -0.113994 0.520388 0.083 Uiso 1 1 calc R U . . .
C69 C 0.1640(2) -0.0010(2) 0.51951(14) 0.0410(8) Uani 1 1 d . . . . .
C70 C 0.20778(19) 0.0441(2) 0.49958(12) 0.0334(7) Uani 1 1 d . . . . .
H70A H 0.215764 0.099388 0.507621 0.040 Uiso 1 1 calc R U . . .
C71 C 0.1308(2) 0.0355(2) 0.55300(12) 0.0368(7) Uani 1 1 d . . . . .
C72 C 0.0651(2) 0.0064(3) 0.55556(14) 0.0457(9) Uani 1 1 d . . . . .
H72A H 0.041724 -0.037382 0.535401 0.055 Uiso 1 1 calc R U . . .
C73 C 0.0342(2) 0.0413(3) 0.58737(15) 0.0497(10) Uani 1 1 d . . . . .
H73A H -0.011451 0.022991 0.587444 0.060 Uiso 1 1 calc R U . . .
C74 C 0.0691(2) 0.1021(3) 0.61886(14) 0.0454(9) Uani 1 1 d . . . . .
H74A H 0.048121 0.124344 0.641187 0.054 Uiso 1 1 calc R U . . .
C75 C 0.13517(19) 0.1309(2) 0.61783(12) 0.0356(7) Uani 1 1 d . . . . .
C76 C 0.16492(19) 0.0984(2) 0.58453(12) 0.0336(7) Uani 1 1 d . . . . .
H76A H 0.209161 0.119218 0.583174 0.040 Uiso 1 1 calc R U . . .
C77 C 0.17371(19) 0.1913(2) 0.65433(13) 0.0354(7) Uani 1 1 d . . . . .
C78 C 0.1474(2) 0.2427(3) 0.68156(14) 0.0415(8) Uani 1 1 d . . . . .
H78A H 0.098553 0.249385 0.679618 0.050 Uiso 1 1 calc R U . . .
C79 C 0.20755(19) 0.2828(2) 0.71242(13) 0.0364(7) Uani 1 1 d . . . . .
C80 C 0.21935(19) 0.3409(2) 0.75206(13) 0.0381(8) Uani 1 1 d . . . . .
C81 C 0.1639(2) 0.3784(3) 0.76285(16) 0.0483(10) Uani 1 1 d . . . . .
H81A H 0.114849 0.367827 0.743984 0.058 Uiso 1 1 calc R U . . .
C82 C 0.1817(2) 0.4322(3) 0.80207(18) 0.0579(12) Uani 1 1 d . . . . .
H82A H 0.144894 0.458852 0.810559 0.069 Uiso 1 1 calc R U . . .
C83 C 0.2532(2) 0.4461(3) 0.82831(17) 0.0553(11) Uani 1 1 d . . . . .
H83A H 0.266407 0.482384 0.855273 0.066 Uiso 1 1 calc R U . . .
C84 C 0.3062(2) 0.4068(3) 0.81519(15) 0.0454(9) Uani 1 1 d . . . . .
H84A H 0.355442 0.417621 0.833315 0.055 Uiso 1 1 calc R U . . .
Fe3 Fe 0.34723(3) 0.27181(3) 0.57077(2) 0.03247(13) Uani 1 1 d . . . . .
O1 O 0.38525(15) 0.36323(17) 0.54032(10) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.47786(17) 0.44770(18) 0.55493(10) 0.0476(7) Uani 1 1 d . . . . .
O3 O 0.43608(15) 0.30625(16) 0.63035(9) 0.0385(5) Uani 1 1 d . . . . .
O4 O 0.53735(19) 0.37679(19) 0.64707(12) 0.0592(9) Uani 1 1 d . . . . .
O5 O 0.40074(15) 0.18778(17) 0.54472(10) 0.0412(6) Uani 1 1 d . . . . .
O6 O 0.4279(2) 0.0574(2) 0.55127(12) 0.0679(10) Uani 1 1 d . . . . .
O7 O 0.33409(15) 0.17444(16) 0.61006(10) 0.0394(6) Uani 1 1 d . . . . .
O8 O 0.35246(19) 0.04337(19) 0.61731(13) 0.0583(8) Uani 1 1 d . . . . .
O9 O 0.25433(15) 0.25337(17) 0.51203(10) 0.0409(6) Uani 1 1 d . . . . .
O10 O 0.13725(19) 0.2821(3) 0.48552(14) 0.0713(11) Uani 1 1 d . . . . .
O11 O 0.27644(14) 0.33740(16) 0.59334(10) 0.0396(6) Uani 1 1 d . . . . .
O12 O 0.16244(18) 0.3791(3) 0.56864(14) 0.0671(10) Uani 1 1 d . . . . .
C85 C 0.4455(2) 0.3934(2) 0.56733(13) 0.0377(7) Uani 1 1 d . . . . .
C86 C 0.4772(2) 0.3569(2) 0.62005(14) 0.0386(8) Uani 1 1 d . . . . .
C87 C 0.4001(2) 0.1163(2) 0.56227(14) 0.0405(8) Uani 1 1 d . . . . .
C88 C 0.3596(2) 0.1083(2) 0.59992(14) 0.0406(8) Uani 1 1 d . . . . .
C89 C 0.1981(2) 0.2871(3) 0.51560(15) 0.0463(9) Uani 1 1 d . . . . .
C90 C 0.2112(2) 0.3401(3) 0.56302(15) 0.0456(9) Uani 1 1 d . . . . .
B1 B 0.0600(4) 0.7985(4) 0.3012(3) 0.0685(16) Uani 1 1 d . . . . .
F1 F 0.1200(2) 0.7651(3) 0.29521(15) 0.0884(11) Uani 1 1 d . . . . .
F2 F 0.0379(3) 0.7509(3) 0.33426(18) 0.1077(15) Uani 1 1 d . . . . .
F3 F 0.0686(4) 0.8757(2) 0.31526(18) 0.128(2) Uani 1 1 d . . . . .
F4 F 0.0057(3) 0.7940(4) 0.25580(18) 0.133(2) Uani 1 1 d . . . . .
O1W O 0.39158(15) 0.48805(18) 0.46023(10) 0.0431(6) Uani 1 1 d D . . . .
H1WA H 0.419(2) 0.471(3) 0.4928(10) 0.065 Uiso 1 1 d D U . . .
H1WB H 0.423(2) 0.508(3) 0.4455(16) 0.065 Uiso 1 1 d D U . . .
O2W O 0.5297(3) -0.0881(3) 0.80022(18) 0.0973(16) Uani 1 1 d D . . . .
H2WA H 0.5824(15) -0.092(5) 0.808(3) 0.146 Uiso 1 1 d D U . . .
H2WB H 0.519(4) -0.131(3) 0.820(3) 0.146 Uiso 1 1 d D U . . .
O3W O 0.3166(4) 0.1014(3) 0.2030(2) 0.1146(19) Uani 1 1 d D U . . .
H3WA H 0.272585 0.072654 0.178422 0.172 Uiso 1 1 d DR U . . .
H3WB H 0.313445 0.155524 0.190362 0.172 Uiso 1 1 d DR U . . .
O4W O 0.1838(5) 0.0579(5) 0.1421(3) 0.176(3) Uani 1 1 d D U . . .
H4WA H 0.159392 0.039223 0.107741 0.264 Uiso 1 1 d DR U . . .
H4WB H 0.139512 0.086463 0.144511 0.264 Uiso 1 1 d DR U . . .
O5W O 0.5140(5) 0.0719(6) 0.5014(3) 0.077(2) Uani 0.5 1 d . . P A -1
O6W O 0.2019(8) -0.1869(9) 0.5932(6) 0.064(3) Uiso 0.25 1 d . . P . .
O1S O 0.3394(4) 0.8852(3) 0.5800(2) 0.1020(16) Uani 1 1 d . . . . .
H1S H 0.344335 0.934609 0.585725 0.153 Uiso 1 1 calc R U . . .
C1S C 0.3784(4) 0.8625(4) 0.5484(2) 0.0769(16) Uani 1 1 d . . . . .
H1S1 H 0.392604 0.910685 0.534518 0.115 Uiso 1 1 calc R U . . .
H1S2 H 0.347726 0.828769 0.521679 0.115 Uiso 1 1 calc R U . . .
H1S3 H 0.421753 0.832437 0.567344 0.115 Uiso 1 1 calc R U . . .
O2S O 0.5091(3) 0.1409(4) 0.9348(2) 0.1069(17) Uani 1 1 d . . . . .
H2S H 0.548626 0.163852 0.949397 0.160 Uiso 1 1 calc R U . . .
C2S C 0.5009(6) 0.0733(6) 0.9633(5) 0.149(4) Uani 1 1 d . . . . .
H2S1 H 0.544473 0.067404 0.992327 0.223 Uiso 1 1 calc R U . . .
H2S2 H 0.493718 0.024575 0.943157 0.223 Uiso 1 1 calc R U . . .
H2S3 H 0.458995 0.081711 0.973714 0.223 Uiso 1 1 calc R U . . .
O3S O 0.0642(3) -0.2452(4) 0.5289(3) 0.1085(18) Uani 1 1 d . . . . .
H3S H 0.048177 -0.275092 0.546214 0.163 Uiso 1 1 calc R U . . .
C3S C 0.0100(4) -0.2321(4) 0.4831(3) 0.089(2) Uani 1 1 d . . . . .
H3S1 H -0.025496 -0.194012 0.487172 0.134 Uiso 1 1 calc R U . . .
H3S2 H -0.013936 -0.282962 0.470398 0.134 Uiso 1 1 calc R U . . .
H3S3 H 0.031767 -0.210093 0.459917 0.134 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N2 Fe1 N8 97.50(11) . . ?
N2 Fe1 N14 96.58(12) . . ?
N8 Fe1 N14 94.52(11) . . ?
N2 Fe1 N7 90.94(11) . . ?
N8 Fe1 N7 81.34(11) . . ?
N14 Fe1 N7 171.84(11) . . ?
N2 Fe1 N1 80.43(11) . . ?
N8 Fe1 N1 176.57(12) . . ?
N14 Fe1 N1 88.45(11) . . ?
N7 Fe1 N1 95.93(11) . . ?
N2 Fe1 N13 174.30(11) . . ?
N8 Fe1 N13 87.93(11) . . ?
N14 Fe1 N13 81.19(12) . . ?
N7 Fe1 N13 91.60(12) . . ?
N1 Fe1 N13 94.22(11) . . ?
N17 Fe2 N5 97.14(12) . . ?
N17 Fe2 N11 95.15(12) . . ?
N5 Fe2 N11 98.09(11) . . ?
N17 Fe2 N12 90.00(13) . . ?
N5 Fe2 N12 172.80(12) . . ?
N11 Fe2 N12 80.30(12) . . ?
N17 Fe2 N6 174.23(12) . . ?
N5 Fe2 N6 80.43(12) . . ?
N11 Fe2 N6 90.38(12) . . ?
N12 Fe2 N6 92.54(12) . . ?
N17 Fe2 N18 80.44(12) . . ?
N5 Fe2 N18 89.46(12) . . ?
N11 Fe2 N18 171.71(12) . . ?
N12 Fe2 N18 92.62(13) . . ?
N6 Fe2 N18 94.26(12) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Fe1 127.1(2) . . ?
C5 N1 Fe1 114.8(2) . . ?
C6 N2 N3 106.2(3) . . ?
C6 N2 Fe1 116.9(2) . . ?
N3 N2 Fe1 136.5(2) . . ?
N2 N3 C8 111.1(3) . . ?
N2 N3 H3 124.4 . . ?
C8 N3 H3 124.4 . . ?
N5 N4 C21 110.8(3) . . ?
N5 N4 H4 117(3) . . ?
C21 N4 H4 130(3) . . ?
C23 N5 N4 105.8(3) . . ?
C23 N5 Fe2 114.8(2) . . ?
N4 N5 Fe2 136.7(2) . . ?
C28 N6 C24 117.5(3) . . ?
C28 N6 Fe2 127.9(3) . . ?
C24 N6 Fe2 114.6(2) . . ?
C29 N7 C33 117.7(3) . . ?
C29 N7 Fe1 127.3(2) . . ?
C33 N7 Fe1 114.9(2) . . ?
C34 N8 N9 106.2(3) . . ?
C34 N8 Fe1 115.3(2) . . ?
N9 N8 Fe1 136.0(2) . . ?
N8 N9 C36 111.1(3) . . ?
N8 N9 H9 124(3) . . ?
C36 N9 H9 125(3) . . ?
N11 N10 C49 110.8(3) . . ?
N11 N10 H10 121(2) . . ?
C49 N10 H10 126(2) . . ?
C51 N11 N10 105.9(3) . . ?
C51 N11 Fe2 115.5(2) . . ?
N10 N11 Fe2 136.7(2) . . ?
C56 N12 C52 117.1(3) . . ?
C56 N12 Fe2 127.3(3) . . ?
C52 N12 Fe2 115.5(2) . . ?
C57 N13 C61 118.2(3) . . ?
C57 N13 Fe1 127.5(2) . . ?
C61 N13 Fe1 114.2(2) . . ?
C62 N14 N15 106.4(3) . . ?
C62 N14 Fe1 115.0(2) . . ?
N15 N14 Fe1 136.3(2) . . ?
N14 N15 C64 110.8(3) . . ?
N14 N15 H15 113(3) . . ?
C64 N15 H15 135(3) . . ?
N17 N16 C77 110.7(3) . . ?
N17 N16 H16 121(3) . . ?
C77 N16 H16 128(3) . . ?
C79 N17 N16 105.8(3) . . ?
C79 N17 Fe2 115.7(2) . . ?
N16 N17 Fe2 135.7(2) . . ?
C84 N18 C80 117.1(3) . . ?
C84 N18 Fe2 128.3(3) . . ?
C80 N18 Fe2 114.5(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 113.5(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C7 110.4(3) . . ?
N2 C6 C5 114.1(3) . . ?
C7 C6 C5 135.1(3) . . ?
C8 C7 C6 105.1(3) . . ?
C8 C7 H7A 127.4 . . ?
C6 C7 H7A 127.4 . . ?
N3 C8 C7 107.1(3) . . ?
N3 C8 C9 122.4(3) . . ?
C7 C8 C9 130.5(3) . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 C8 120.8(3) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 C15 120.1(3) . . ?
C12 C13 C15 120.8(3) . . ?
C9 C14 C13 120.5(3) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C20 C15 C16 119.2(3) . . ?
C20 C15 C13 120.0(3) . . ?
C16 C15 C13 120.7(3) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 C21 121.7(3) . . ?
C18 C19 C21 118.9(3) . . ?
C15 C20 C19 120.6(3) . . ?
C15 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
N4 C21 C22 107.3(3) . . ?
N4 C21 C19 123.7(3) . . ?
C22 C21 C19 129.0(3) . . ?
C21 C22 C23 105.1(3) . . ?
C21 C22 H22A 127.5 . . ?
C23 C22 H22A 127.5 . . ?
N5 C23 C22 110.9(3) . . ?
N5 C23 C24 115.2(3) . . ?
C22 C23 C24 133.8(3) . . ?
N6 C24 C25 123.1(3) . . ?
N6 C24 C23 113.2(3) . . ?
C25 C24 C23 123.6(3) . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 H25A 120.9 . . ?
C24 C25 H25A 120.9 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
N6 C28 C27 122.4(4) . . ?
N6 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
N7 C29 C30 122.6(3) . . ?
N7 C29 H29A 118.7 . . ?
C30 C29 H29A 118.7 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
N7 C33 C32 122.5(3) . . ?
N7 C33 C34 112.8(3) . . ?
C32 C33 C34 124.6(3) . . ?
N8 C34 C35 110.9(3) . . ?
N8 C34 C33 114.7(3) . . ?
C35 C34 C33 134.1(3) . . ?
C36 C35 C34 105.1(3) . . ?
C36 C35 H35A 127.5 . . ?
C34 C35 H35A 127.5 . . ?
N9 C36 C35 106.6(3) . . ?
N9 C36 C37 123.8(3) . . ?
C35 C36 C37 129.5(3) . . ?
C38 C37 C42 118.8(3) . . ?
C38 C37 C36 118.9(3) . . ?
C42 C37 C36 122.2(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 C43 120.1(3) . . ?
C40 C41 C43 119.9(3) . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C44 C43 C48 119.3(3) . . ?
C44 C43 C41 121.0(3) . . ?
C48 C43 C41 119.7(3) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C47 119.4(3) . . ?
C45 C46 H46A 120.3 . . ?
C47 C46 H46A 120.3 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 C49 121.4(3) . . ?
C46 C47 C49 118.5(3) . . ?
C47 C48 C43 120.3(3) . . ?
C47 C48 H48A 119.9 . . ?
C43 C48 H48A 119.9 . . ?
N10 C49 C50 107.0(3) . . ?
N10 C49 C47 123.5(3) . . ?
C50 C49 C47 129.1(3) . . ?
C51 C50 C49 105.2(3) . . ?
C51 C50 H50A 127.4 . . ?
C49 C50 H50A 127.4 . . ?
N11 C51 C50 111.1(3) . . ?
N11 C51 C52 115.2(3) . . ?
C50 C51 C52 133.4(3) . . ?
N12 C52 C53 123.3(3) . . ?
N12 C52 C51 112.9(3) . . ?
C53 C52 C51 123.6(4) . . ?
C54 C53 C52 118.8(4) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
C55 C54 C53 118.3(4) . . ?
C55 C54 H54A 120.8 . . ?
C53 C54 H54A 120.8 . . ?
C54 C55 C56 120.5(4) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
N12 C56 C55 121.9(4) . . ?
N12 C56 H56A 119.1 . . ?
C55 C56 H56A 119.1 . . ?
N13 C57 C58 122.5(4) . . ?
N13 C57 H57A 118.8 . . ?
C58 C57 H57A 118.8 . . ?
C57 C58 C59 118.9(4) . . ?
C57 C58 H58A 120.6 . . ?
C59 C58 H58A 120.6 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59A 120.5 . . ?
C58 C59 H59A 120.5 . . ?
C59 C60 C61 119.2(4) . . ?
C59 C60 H60A 120.4 . . ?
C61 C60 H60A 120.4 . . ?
N13 C61 C60 122.1(3) . . ?
N13 C61 C62 113.6(3) . . ?
C60 C61 C62 124.3(3) . . ?
N14 C62 C63 110.3(3) . . ?
N14 C62 C61 115.1(3) . . ?
C63 C62 C61 134.3(3) . . ?
C64 C63 C62 105.4(3) . . ?
C64 C63 H63A 127.3 . . ?
C62 C63 H63A 127.3 . . ?
N15 C64 C63 107.1(3) . . ?
N15 C64 C65 124.3(3) . . ?
C63 C64 C65 128.5(3) . . ?
C70 C65 C66 118.9(4) . . ?
C70 C65 C64 122.8(3) . . ?
C66 C65 C64 118.3(4) . . ?
C67 C66 C65 120.8(4) . . ?
C67 C66 H66A 119.6 . . ?
C65 C66 H66A 119.6 . . ?
C66 C67 C68 120.3(4) . . ?
C66 C67 H67A 119.9 . . ?
C68 C67 H67A 119.9 . . ?
C67 C68 C69 120.8(4) . . ?
C67 C68 H68A 119.6 . . ?
C69 C68 H68A 119.6 . . ?
C68 C69 C70 118.2(4) . . ?
C68 C69 C71 120.5(4) . . ?
C70 C69 C71 121.2(3) . . ?
C65 C70 C69 120.9(3) . . ?
C65 C70 H70A 119.5 . . ?
C69 C70 H70A 119.5 . . ?
C76 C71 C72 118.1(3) . . ?
C76 C71 C69 120.9(3) . . ?
C72 C71 C69 120.9(3) . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 H72A 119.8 . . ?
C71 C72 H72A 119.8 . . ?
C74 C73 C72 120.8(4) . . ?
C74 C73 H73A 119.6 . . ?
C72 C73 H73A 119.6 . . ?
C73 C74 C75 119.8(4) . . ?
C73 C74 H74A 120.1 . . ?
C75 C74 H74A 120.1 . . ?
C76 C75 C74 119.5(3) . . ?
C76 C75 C77 121.8(3) . . ?
C74 C75 C77 118.6(3) . . ?
C75 C76 C71 121.2(3) . . ?
C75 C76 H76A 119.4 . . ?
C71 C76 H76A 119.4 . . ?
N16 C77 C78 107.4(3) . . ?
N16 C77 C75 123.2(3) . . ?
C78 C77 C75 129.3(3) . . ?
C77 C78 C79 105.2(3) . . ?
C77 C78 H78A 127.4 . . ?
C79 C78 H78A 127.4 . . ?
N17 C79 C78 110.9(3) . . ?
N17 C79 C80 114.6(3) . . ?
C78 C79 C80 134.3(3) . . ?
N18 C80 C81 123.3(3) . . ?
N18 C80 C79 113.3(3) . . ?
C81 C80 C79 123.4(3) . . ?
C80 C81 C82 118.3(4) . . ?
C80 C81 H81A 120.8 . . ?
C82 C81 H81A 120.8 . . ?
C83 C82 C81 119.1(4) . . ?
C83 C82 H82A 120.5 . . ?
C81 C82 H82A 120.5 . . ?
C82 C83 C84 119.6(4) . . ?
C82 C83 H83A 120.2 . . ?
C84 C83 H83A 120.2 . . ?
N18 C84 C83 122.6(4) . . ?
N18 C84 H84A 118.7 . . ?
C83 C84 H84A 118.7 . . ?
O1 Fe3 O5 92.54(12) . . ?
O1 Fe3 O11 97.31(12) . . ?
O5 Fe3 O11 167.53(11) . . ?
O1 Fe3 O7 166.49(11) . . ?
O5 Fe3 O7 80.64(11) . . ?
O11 Fe3 O7 91.16(11) . . ?
O1 Fe3 O9 96.35(11) . . ?
O5 Fe3 O9 91.07(11) . . ?
O11 Fe3 O9 80.29(11) . . ?
O7 Fe3 O9 95.43(11) . . ?
O1 Fe3 O3 79.64(11) . . ?
O5 Fe3 O3 95.77(11) . . ?
O11 Fe3 O3 93.51(10) . . ?
O7 Fe3 O3 89.39(11) . . ?
O9 Fe3 O3 172.20(11) . . ?
C85 O1 Fe3 115.7(2) . . ?
C86 O3 Fe3 114.5(2) . . ?
C87 O5 Fe3 114.3(2) . . ?
C88 O7 Fe3 115.0(2) . . ?
C89 O9 Fe3 114.9(2) . . ?
C90 O11 Fe3 115.6(2) . . ?
O2 C85 O1 125.2(3) . . ?
O2 C85 C86 119.8(3) . . ?
O1 C85 C86 114.9(3) . . ?
O4 C86 O3 125.9(4) . . ?
O4 C86 C85 119.8(4) . . ?
O3 C86 C85 114.3(3) . . ?
O6 C87 O5 125.1(4) . . ?
O6 C87 C88 119.6(4) . . ?
O5 C87 C88 115.2(3) . . ?
O8 C88 O7 124.0(4) . . ?
O8 C88 C87 121.3(4) . . ?
O7 C88 C87 114.7(3) . . ?
O10 C89 O9 125.5(4) . . ?
O10 C89 C90 119.2(4) . . ?
O9 C89 C90 115.3(3) . . ?
O12 C90 O11 125.4(4) . . ?
O12 C90 C89 120.8(4) . . ?
O11 C90 C89 113.8(4) . . ?
F3 B1 F1 113.8(7) . . ?
F3 B1 F4 108.4(6) . . ?
F1 B1 F4 106.4(6) . . ?
F3 B1 F2 111.6(6) . . ?
F1 B1 F2 109.3(5) . . ?
F4 B1 F2 107.0(6) . . ?
H1WA O1W H1WB 108(3) . . ?
H2WA O2W H2WB 104(4) . . ?
H3WA O3W H3WB 104.1 . . ?
H4WA O4W H4WB 94.6 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
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
Fe1 N2 1.940(3) . ?
Fe1 N8 1.949(3) . ?
Fe1 N14 1.963(3) . ?
Fe1 N7 1.970(3) . ?
Fe1 N1 1.987(3) . ?
Fe1 N13 1.993(3) . ?
Fe2 N17 1.956(3) . ?
Fe2 N5 1.965(3) . ?
Fe2 N11 1.970(3) . ?
Fe2 N12 1.996(3) . ?
Fe2 N6 2.006(3) . ?
Fe2 N18 2.007(3) . ?
N1 C1 1.350(4) . ?
N1 C5 1.360(4) . ?
N2 C6 1.343(4) . ?
N2 N3 1.345(4) . ?
N3 C8 1.356(4) . ?
N3 H3 0.8800 . ?
N4 N5 1.355(4) . ?
N4 C21 1.362(4) . ?
N4 H4 0.87(5) . ?
N5 C23 1.344(4) . ?
N6 C28 1.348(4) . ?
N6 C24 1.358(5) . ?
N7 C29 1.347(4) . ?
N7 C33 1.359(4) . ?
N8 C34 1.333(4) . ?
N8 N9 1.343(4) . ?
N9 C36 1.363(4) . ?
N9 H9 0.90(5) . ?
N10 N11 1.350(4) . ?
N10 C49 1.362(4) . ?
N10 H10 1.04(5) . ?
N11 C51 1.342(4) . ?
N12 C56 1.356(4) . ?
N12 C52 1.356(5) . ?
N13 C57 1.343(4) . ?
N13 C61 1.358(4) . ?
N14 C62 1.338(4) . ?
N14 N15 1.350(4) . ?
N15 C64 1.365(5) . ?
N15 H15 0.83(5) . ?
N16 N17 1.351(4) . ?
N16 C77 1.362(4) . ?
N16 H16 0.86(5) . ?
N17 C79 1.345(4) . ?
N18 C84 1.345(5) . ?
N18 C80 1.362(5) . ?
C1 C2 1.385(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.444(4) . ?
C6 C7 1.396(5) . ?
C7 C8 1.385(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.468(4) . ?
C9 C14 1.389(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.403(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(4) . ?
C13 C15 1.486(5) . ?
C14 H14A 0.9500 . ?
C15 C20 1.390(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.386(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.408(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.395(5) . ?
C19 C21 1.471(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(5) . ?
C22 C23 1.395(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.448(5) . ?
C24 C25 1.393(5) . ?
C25 C26 1.381(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.380(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.464(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.388(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.464(4) . ?
C37 C38 1.401(4) . ?
C37 C42 1.403(4) . ?
C38 C39 1.378(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.396(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(4) . ?
C41 C43 1.488(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(4) . ?
C43 C48 1.395(4) . ?
C44 C45 1.389(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.396(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.393(4) . ?
C47 C49 1.467(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.386(4) . ?
C50 C51 1.386(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.453(5) . ?
C52 C53 1.385(5) . ?
C53 C54 1.383(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.377(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.382(7) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.391(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.377(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.385(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.453(5) . ?
C62 C63 1.403(5) . ?
C63 C64 1.377(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.464(5) . ?
C65 C70 1.389(5) . ?
C65 C66 1.403(5) . ?
C66 C67 1.365(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.382(7) . ?
C67 H67A 0.9500 . ?
C68 C69 1.400(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.405(5) . ?
C69 C71 1.471(5) . ?
C70 H70A 0.9500 . ?
C71 C76 1.402(5) . ?
C71 C72 1.404(5) . ?
C72 C73 1.389(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.379(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.396(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.394(5) . ?
C75 C77 1.468(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.378(5) . ?
C78 C79 1.388(5) . ?
C78 H78A 0.9500 . ?
C79 C80 1.457(5) . ?
C80 C81 1.381(5) . ?
C81 C82 1.393(6) . ?
C81 H81A 0.9500 . ?
C82 C83 1.373(7) . ?
C82 H82A 0.9500 . ?
C83 C84 1.387(6) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
Fe3 O1 2.025(3) . ?
Fe3 O5 2.043(3) . ?
Fe3 O11 2.043(3) . ?
Fe3 O7 2.047(3) . ?
Fe3 O9 2.052(3) . ?
Fe3 O3 2.075(3) . ?
O1 C85 1.281(5) . ?
O2 C85 1.227(5) . ?
O3 C86 1.273(5) . ?
O4 C86 1.222(5) . ?
O5 C87 1.297(5) . ?
O6 C87 1.218(5) . ?
O7 C88 1.285(5) . ?
O8 C88 1.222(5) . ?
O9 C89 1.276(5) . ?
O10 C89 1.221(5) . ?
O11 C90 1.286(5) . ?
O12 C90 1.215(5) . ?
C85 C86 1.560(5) . ?
C87 C88 1.556(6) . ?
C89 C90 1.576(6) . ?
B1 F3 1.344(8) . ?
B1 F1 1.367(8) . ?
B1 F4 1.384(8) . ?
B1 F2 1.419(8) . ?
O1W H1WA 0.953(19) . ?
O1W H1WB 0.928(19) . ?
O2W H2WA 0.988(19) . ?
O2W H2WB 0.975(19) . ?
O3W H3WA 1.0326 . ?
O3W H3WB 0.9671 . ?
O4W H4WA 0.9934 . ?
O4W H4WB 1.0168 . ?
O1S C1S 1.429(8) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.437(11) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.405(9) . ?
O3S H3S 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O1W 0.88 2.07 2.816(4) 141.7 . yes
N4 H4 O11 0.87(5) 1.98(5) 2.847(4) 171(4) . yes
N9 H9 O5 0.90(5) 2.22(5) 3.035(4) 151(4) . yes
N10 H10 O3 1.04(5) 1.76(5) 2.796(4) 170(4) . yes
N15 H15 O9 0.83(5) 2.29(5) 3.052(4) 153(4) . yes
N16 H16 O7 0.86(5) 2.04(5) 2.842(4) 153(5) . yes
O1W H1WA O2 0.953(19) 1.82(2) 2.768(4) 174(5) . yes
O1W H1WB O2 0.928(19) 2.08(3) 2.949(4) 155(4) 3_666 yes
O1S H1S O8 0.84 2.01 2.828(6) 163.7 1_565 yes
O2S H2S O10 0.84 1.93 2.765(7) 177.1 4_666 yes
O3S H3S O2S 0.84 1.99 2.796(9) 161.0 2_546 yes
O2W H2WA O3W 0.988(19) 2.11(3) 3.064(9) 161(7) 3_656 yes
O2W H2WB F2 0.975(19) 2.06(3) 2.873(7) 140(5) 4_666 yes
O3W H3WA O4W 1.03 1.72 2.707(12) 157.7 . yes
O3W H3WB F1 0.97 2.20 2.994(8) 138.1 2_545 yes
O4W H4WA O1W 0.99 2.06 3.051(9) 173.7 2_545 yes
O4W H4WB O4 1.02 2.13 3.130(11) 168.6 4_565 yes
