#------------------------------------------------------------------------------
#$Date: 2022-04-13 00:54:51 +0300 (Wed, 13 Apr 2022) $
#$Revision: 274493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129971.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_7129971
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                 109.976(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.122(8)
_cell_length_b                   16.557(6)
_cell_length_c                   28.572(12)
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.21
_cell_volume                     8946(6)
_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      280(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1012
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            158661
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        22.555
_diffrn_reflns_theta_max         22.555
_diffrn_reflns_theta_min         1.482
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_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         0.813
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         10834
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1234
_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)+(0.2798P)²+6.6900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3373
_refine_ls_wR_factor_ref         0.3599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8444
_reflns_number_total             10834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00928e3.cif
_cod_data_source_block           lp11_280K_sq
_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               7129971
_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   0.920
_shelx_estimated_absorpt_t_max   0.976
_platon_squeeze_void_probe_radius 1.20
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 0.34263(5) 0.25622(6) 0.37962(3) 0.0729(4) Uani 1 1 d . . . . .
Fe2 Fe 0.36251(6) 0.28308(9) 0.75957(4) 0.0975(5) Uani 1 1 d . . . . .
N1 N 0.2550(4) 0.2235(3) 0.3245(2) 0.0820(16) Uani 1 1 d . . . . .
N2 N 0.2741(3) 0.3230(3) 0.39593(18) 0.0720(14) Uani 1 1 d . . . . .
N3 N 0.2756(3) 0.3864(4) 0.4256(2) 0.0777(15) Uani 1 1 d . . . . .
H3 H 0.313475 0.404446 0.447662 0.093 Uiso 1 1 calc R U . . .
N4 N 0.3534(3) 0.4299(4) 0.6834(2) 0.0910(18) Uani 1 1 d . . . . .
H4 H 0.320488 0.411131 0.657823 0.109 Uiso 1 1 calc R U . . .
N5 N 0.3857(3) 0.3860(5) 0.7244(2) 0.0932(19) Uani 1 1 d . . . . .
N6 N 0.4550(4) 0.3353(6) 0.8169(2) 0.107(2) Uani 1 1 d . . . . .
N7 N 0.3675(3) 0.3457(3) 0.34241(19) 0.0776(15) Uani 1 1 d . . . . .
N8 N 0.4276(3) 0.2955(3) 0.43230(18) 0.0712(14) Uani 1 1 d . . . . .
N9 N 0.4710(3) 0.2670(3) 0.47685(19) 0.0714(14) Uani 1 1 d . . . . .
H9 H 0.458865 0.231474 0.494355 0.086 Uiso 1 1 calc R U . . .
N10 N 0.4686(3) 0.1953(4) 0.7136(2) 0.0813(15) Uani 1 1 d . . . . .
H10 H 0.470749 0.232348 0.693053 0.098 Uiso 1 1 calc R U . . .
N11 N 0.4236(3) 0.1961(5) 0.7385(2) 0.0899(17) Uani 1 1 d . . . . .
N12 N 0.3608(5) 0.1778(8) 0.8057(3) 0.136(3) Uani 1 1 d . . . . .
N13 N 0.4054(3) 0.1803(4) 0.3599(2) 0.0817(16) Uani 1 1 d . . . . .
N14 N 0.3323(3) 0.1595(3) 0.41759(19) 0.0736(14) Uani 1 1 d . . . . .
N15 N 0.2877(3) 0.1338(3) 0.43987(18) 0.0775(15) Uani 1 1 d . . . . .
H15 H 0.259028 0.164685 0.448035 0.093 Uiso 1 1 calc R U . . .
N16 N 0.2449(3) 0.1980(4) 0.6672(2) 0.0929(18) Uani 1 1 d . . . . .
H16 H 0.272491 0.174079 0.654253 0.112 Uiso 1 1 calc R U . . .
N17 N 0.2666(4) 0.2531(5) 0.7037(2) 0.0965(19) Uani 1 1 d . . . . .
N18 N 0.2849(4) 0.3490(6) 0.7821(3) 0.118(3) Uani 1 1 d . . . . .
C1 C 0.2503(5) 0.1727(4) 0.2863(3) 0.094(2) Uani 1 1 d . . . . .
H1A H 0.291538 0.151813 0.283241 0.113 Uiso 1 1 calc R U . . .
C2 C 0.1854(6) 0.1511(6) 0.2515(3) 0.114(3) Uani 1 1 d . . . . .
H2A H 0.183341 0.118125 0.224714 0.137 Uiso 1 1 calc R U . . .
C3 C 0.1233(5) 0.1795(5) 0.2574(3) 0.105(3) Uani 1 1 d . . . . .
H3A H 0.079316 0.163251 0.235683 0.127 Uiso 1 1 calc R U . . .
C4 C 0.1283(4) 0.2314(5) 0.2953(3) 0.092(2) Uani 1 1 d . . . . .
H4A H 0.087530 0.251848 0.299284 0.110 Uiso 1 1 calc R U . . .
C5 C 0.1948(4) 0.2540(4) 0.3282(3) 0.0764(18) Uani 1 1 d . . . . .
C6 C 0.2061(3) 0.3141(4) 0.3672(2) 0.0740(17) Uani 1 1 d . . . . .
C7 C 0.1641(4) 0.3724(5) 0.3788(3) 0.0813(19) Uani 1 1 d . . . . .
H7A H 0.115476 0.379001 0.364140 0.098 Uiso 1 1 calc R U . . .
C8 C 0.2102(3) 0.4186(4) 0.4167(2) 0.0758(17) Uani 1 1 d . . . . .
C9 C 0.1976(4) 0.4884(5) 0.4427(3) 0.0823(19) Uani 1 1 d . . . . .
C10 C 0.1364(4) 0.5374(6) 0.4192(3) 0.101(2) Uani 1 1 d . . . . .
H10A H 0.104650 0.523759 0.387967 0.121 Uiso 1 1 calc R U . . .
C11 C 0.1256(5) 0.6061(6) 0.4442(4) 0.113(3) Uani 1 1 d . . . . .
H11A H 0.086198 0.638212 0.428897 0.136 Uiso 1 1 calc R U . . .
C12 C 0.1701(5) 0.6275(6) 0.4897(3) 0.100(2) Uani 1 1 d . . . . .
H12A H 0.160618 0.673027 0.505371 0.120 Uiso 1 1 calc R U . . .
C13 C 0.2306(4) 0.5813(5) 0.5133(3) 0.0847(19) Uani 1 1 d . . . . .
C14 C 0.2422(4) 0.5121(4) 0.4892(3) 0.0780(18) Uani 1 1 d . . . . .
H14A H 0.281732 0.480534 0.505150 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2809(5) 0.6058(5) 0.5626(3) 0.093(2) Uani 1 1 d . . . . .
C16 C 0.3007(6) 0.6862(5) 0.5758(4) 0.107(3) Uani 1 1 d . . . . .
H16A H 0.282726 0.725803 0.551724 0.129 Uiso 1 1 calc R U . . .
C17 C 0.3436(7) 0.7096(7) 0.6206(5) 0.128(3) Uani 1 1 d . . . . .
H17A H 0.354936 0.763813 0.627325 0.153 Uiso 1 1 calc R U . . .
C18 C 0.3710(6) 0.6511(7) 0.6571(4) 0.120(3) Uani 1 1 d . . . . .
H18A H 0.401136 0.666385 0.688460 0.144 Uiso 1 1 calc R U . . .
C19 C 0.3535(4) 0.5689(5) 0.6470(3) 0.094(2) Uani 1 1 d . . . . .
C20 C 0.3095(4) 0.5488(5) 0.5989(3) 0.088(2) Uani 1 1 d . . . . .
H20A H 0.299167 0.494629 0.591063 0.105 Uiso 1 1 calc R U . . .
C21 C 0.3783(4) 0.5080(6) 0.6864(3) 0.095(2) Uani 1 1 d . . . . .
C22 C 0.4297(4) 0.5117(7) 0.7340(3) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.456618 0.556821 0.748182 0.123 Uiso 1 1 calc R U . . .
C23 C 0.4334(4) 0.4404(6) 0.7551(3) 0.092(2) Uani 1 1 d . . . . .
C24 C 0.4772(4) 0.4051(7) 0.8040(3) 0.106(3) Uani 1 1 d . . . . .
C25 C 0.5384(5) 0.4421(8) 0.8342(3) 0.121(3) Uani 1 1 d . . . . .
H25A H 0.552455 0.490445 0.823821 0.145 Uiso 1 1 calc R U . . .
C26 C 0.5772(6) 0.4111(10) 0.8768(4) 0.133(4) Uani 1 1 d . . . . .
H26A H 0.617627 0.437655 0.896764 0.160 Uiso 1 1 calc R U . . .
C27 C 0.5575(6) 0.3385(11) 0.8918(4) 0.148(5) Uani 1 1 d . . . . .
H27A H 0.585062 0.315237 0.921765 0.178 Uiso 1 1 calc R U . . .
C28 C 0.4946(6) 0.2993(9) 0.8610(4) 0.133(4) Uani 1 1 d . . . . .
H28A H 0.480548 0.250380 0.870611 0.160 Uiso 1 1 calc R U . . .
C29 C 0.3318(4) 0.3710(5) 0.2955(3) 0.091(2) Uani 1 1 d . . . . .
H29A H 0.287694 0.348705 0.278500 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3582(5) 0.4282(5) 0.2724(3) 0.098(2) Uani 1 1 d . . . . .
H30A H 0.332283 0.443208 0.239949 0.118 Uiso 1 1 calc R U . . .
C31 C 0.4218(5) 0.4637(5) 0.2959(3) 0.095(2) Uani 1 1 d . . . . .
H31A H 0.439438 0.503162 0.280159 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4600(4) 0.4389(5) 0.3449(3) 0.087(2) Uani 1 1 d . . . . .
H32A H 0.503599 0.461978 0.362164 0.105 Uiso 1 1 calc R U . . .
C33 C 0.4322(4) 0.3801(4) 0.3669(2) 0.0744(17) Uani 1 1 d . . . . .
C34 C 0.4671(4) 0.3472(4) 0.4168(2) 0.0736(17) Uani 1 1 d . . . . .
C35 C 0.5337(4) 0.3532(4) 0.4520(2) 0.0785(18) Uani 1 1 d . . . . .
H35A H 0.570378 0.385990 0.450473 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5352(3) 0.3010(4) 0.4901(2) 0.0714(16) Uani 1 1 d . . . . .
C37 C 0.5946(3) 0.2812(4) 0.5357(3) 0.0768(17) Uani 1 1 d . . . . .
C38 C 0.6608(4) 0.3135(6) 0.5427(3) 0.096(2) Uani 1 1 d . . . . .
H38A H 0.666618 0.349114 0.519246 0.115 Uiso 1 1 calc R U . . .
C39 C 0.7182(4) 0.2938(6) 0.5840(3) 0.106(3) Uani 1 1 d . . . . .
H39A H 0.762123 0.316635 0.588266 0.127 Uiso 1 1 calc R U . . .
C40 C 0.7110(4) 0.2403(5) 0.6190(3) 0.094(2) Uani 1 1 d . . . . .
H40A H 0.750396 0.225848 0.646062 0.113 Uiso 1 1 calc R U . . .
C41 C 0.6445(4) 0.2074(4) 0.6140(2) 0.0764(18) Uani 1 1 d . . . . .
C42 C 0.5874(3) 0.2277(4) 0.5718(2) 0.0735(17) Uani 1 1 d . . . . .
H42A H 0.543344 0.205316 0.567513 0.088 Uiso 1 1 calc R U . . .
C43 C 0.6353(4) 0.1548(4) 0.6528(2) 0.0799(18) Uani 1 1 d . . . . .
C44 C 0.6858(4) 0.0959(5) 0.6763(3) 0.095(2) Uani 1 1 d . . . . .
H44A H 0.725939 0.089672 0.667474 0.114 Uiso 1 1 calc R U . . .
C45 C 0.6759(5) 0.0467(5) 0.7130(3) 0.103(2) Uani 1 1 d . . . . .
H45A H 0.708398 0.005942 0.727084 0.124 Uiso 1 1 calc R U . . .
C46 C 0.6196(5) 0.0572(5) 0.7285(3) 0.098(2) Uani 1 1 d . . . . .
H46A H 0.615295 0.025399 0.754158 0.118 Uiso 1 1 calc R U . . .
C47 C 0.5684(4) 0.1150(4) 0.7062(2) 0.0798(18) Uani 1 1 d . . . . .
C48 C 0.5782(4) 0.1635(4) 0.6681(2) 0.0741(17) Uani 1 1 d . . . . .
H48A H 0.544652 0.202764 0.653061 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5115(4) 0.1280(5) 0.7247(3) 0.084(2) Uani 1 1 d . . . . .
C50 C 0.4910(5) 0.0842(5) 0.7584(3) 0.101(3) Uani 1 1 d . . . . .
H50A H 0.509367 0.035039 0.772704 0.121 Uiso 1 1 calc R U . . .
C51 C 0.4378(5) 0.1279(6) 0.7666(3) 0.098(2) Uani 1 1 d . . . . .
C52 C 0.4004(6) 0.1144(8) 0.8008(3) 0.121(3) Uani 1 1 d . . . . .
C53 C 0.4073(8) 0.0410(10) 0.8273(4) 0.160(5) Uani 1 1 d . . . . .
H53A H 0.435850 -0.000583 0.823071 0.192 Uiso 1 1 calc R U . . .
C54 C 0.3696(15) 0.0333(17) 0.8601(8) 0.231(11) Uani 1 1 d . . . . .
H54A H 0.369815 -0.013537 0.878102 0.277 Uiso 1 1 calc R U . . .
C55 C 0.3320(13) 0.1013(19) 0.8632(9) 0.223(11) Uani 1 1 d . . . . .
H55A H 0.306948 0.098328 0.885155 0.267 Uiso 1 1 calc R U . . .
C56 C 0.3271(9) 0.1726(13) 0.8382(5) 0.192(7) Uani 1 1 d . . . . .
H56A H 0.301098 0.215791 0.843672 0.231 Uiso 1 1 calc R U . . .
C57 C 0.4445(5) 0.1955(5) 0.3300(3) 0.095(2) Uani 1 1 d . . . . .
H57A H 0.439122 0.244611 0.313302 0.115 Uiso 1 1 calc R U . . .
C58 C 0.4909(5) 0.1406(6) 0.3244(3) 0.103(2) Uani 1 1 d . . . . .
H58A H 0.516029 0.152251 0.303276 0.124 Uiso 1 1 calc R U . . .
C59 C 0.5017(5) 0.0687(7) 0.3489(5) 0.124(3) Uani 1 1 d . . . . .
H59A H 0.535329 0.032401 0.345920 0.148 Uiso 1 1 calc R U . . .
C60 C 0.4608(5) 0.0504(6) 0.3790(4) 0.112(3) Uani 1 1 d . . . . .
H60A H 0.465341 0.001035 0.395330 0.134 Uiso 1 1 calc R U . . .
C61 C 0.4146(4) 0.1070(5) 0.3833(3) 0.085(2) Uani 1 1 d . . . . .
C62 C 0.3667(4) 0.0938(4) 0.4106(2) 0.0793(19) Uani 1 1 d . . . . .
C63 C 0.3435(5) 0.0265(5) 0.4304(3) 0.096(2) Uani 1 1 d . . . . .
H63A H 0.359868 -0.026230 0.431186 0.115 Uiso 1 1 calc R U . . .
C64 C 0.2932(4) 0.0520(4) 0.4481(2) 0.084(2) Uani 1 1 d . . . . .
C65 C 0.2489(5) 0.0050(4) 0.4689(3) 0.092(2) Uani 1 1 d . . . . .
C66 C 0.2382(7) -0.0771(6) 0.4567(4) 0.131(4) Uani 1 1 d . . . . .
H66A H 0.261673 -0.101338 0.437467 0.158 Uiso 1 1 calc R U . . .
C67 C 0.1926(9) -0.1224(7) 0.4735(5) 0.163(5) Uani 1 1 d . . . . .
H67A H 0.184760 -0.176506 0.464672 0.195 Uiso 1 1 calc R U . . .
C68 C 0.1596(8) -0.0882(6) 0.5024(4) 0.138(4) Uani 1 1 d . . . . .
H68A H 0.128480 -0.119544 0.512370 0.165 Uiso 1 1 calc R U . . .
C69 C 0.1703(5) -0.0070(5) 0.5180(3) 0.093(2) Uani 1 1 d . . . . .
C70 C 0.2144(4) 0.0380(5) 0.4996(2) 0.089(2) Uani 1 1 d . . . . .
H70A H 0.221317 0.092394 0.507966 0.107 Uiso 1 1 calc R U . . .
C71 C 0.1370(5) 0.0281(5) 0.5504(3) 0.100(2) Uani 1 1 d . . . . .
C72 C 0.0709(6) 0.0002(7) 0.5510(3) 0.128(4) Uani 1 1 d . . . . .
H72A H 0.048856 -0.042326 0.530218 0.154 Uiso 1 1 calc R U . . .
C73 C 0.0381(6) 0.0342(9) 0.5817(4) 0.144(4) Uani 1 1 d . . . . .
H73A H -0.006459 0.016451 0.580064 0.173 Uiso 1 1 calc R U . . .
C74 C 0.0714(5) 0.0942(7) 0.6144(3) 0.120(3) Uani 1 1 d . . . . .
H74A H 0.050084 0.115854 0.635813 0.144 Uiso 1 1 calc R U . . .
C75 C 0.1377(4) 0.1231(6) 0.6157(3) 0.098(2) Uani 1 1 d . . . . .
C76 C 0.1682(4) 0.0907(5) 0.5839(3) 0.089(2) Uani 1 1 d . . . . .
H76A H 0.211632 0.111001 0.584548 0.107 Uiso 1 1 calc R U . . .
C77 C 0.1744(4) 0.1845(6) 0.6530(3) 0.098(2) Uani 1 1 d . . . . .
C78 C 0.1490(4) 0.2331(6) 0.6836(3) 0.103(3) Uani 1 1 d . . . . .
H78A H 0.102964 0.236821 0.683734 0.123 Uiso 1 1 calc R U . . .
C79 C 0.2092(4) 0.2748(6) 0.7141(3) 0.102(3) Uani 1 1 d . . . . .
C80 C 0.2176(4) 0.3327(6) 0.7547(3) 0.103(3) Uani 1 1 d . . . . .
C81 C 0.1608(5) 0.3664(6) 0.7644(4) 0.113(3) Uani 1 1 d . . . . .
H81A H 0.114937 0.352710 0.744776 0.135 Uiso 1 1 calc R U . . .
C82 C 0.1720(6) 0.4195(7) 0.8024(4) 0.129(3) Uani 1 1 d . . . . .
H82A H 0.134392 0.442975 0.809393 0.154 Uiso 1 1 calc R U . . .
C83 C 0.2402(7) 0.4373(9) 0.8301(5) 0.157(5) Uani 1 1 d . . . . .
H83A H 0.249164 0.473762 0.856283 0.188 Uiso 1 1 calc R U . . .
C84 C 0.2971(7) 0.4020(8) 0.8200(4) 0.142(4) Uani 1 1 d . . . . .
H84A H 0.343211 0.414990 0.839442 0.171 Uiso 1 1 calc R U . . .
Fe3 Fe 0.34558(6) 0.27256(7) 0.56928(4) 0.0899(4) Uani 1 1 d . U . . .
O1 O 0.3800(3) 0.3653(3) 0.53939(19) 0.0957(12) Uani 1 1 d . U . . .
O2 O 0.4758(4) 0.4454(4) 0.5566(2) 0.130(2) Uani 1 1 d . U . . .
O3 O 0.4325(3) 0.3025(4) 0.63038(18) 0.0961(13) Uani 1 1 d . U . . .
O4 O 0.5283(4) 0.3744(5) 0.6498(3) 0.149(3) Uani 1 1 d . U . . .
O5 O 0.4012(3) 0.1947(4) 0.5425(2) 0.0973(12) Uani 1 1 d . U . . .
O6 O 0.4378(5) 0.0691(5) 0.5544(3) 0.153(3) Uani 1 1 d . U . . .
O7 O 0.3320(3) 0.1740(4) 0.6074(2) 0.1035(13) Uani 1 1 d . U . . .
O8 O 0.3625(5) 0.0456(5) 0.6195(4) 0.159(3) Uani 1 1 d . U . . .
O9 O 0.2570(3) 0.2530(4) 0.5094(2) 0.1044(14) Uani 1 1 d . U . . .
O10 O 0.1422(4) 0.2772(6) 0.4886(3) 0.159(3) Uani 1 1 d . U . . .
O11 O 0.2805(3) 0.3396(3) 0.5942(2) 0.0974(13) Uani 1 1 d . U . . .
O12 O 0.1699(4) 0.3795(6) 0.5731(4) 0.166(3) Uani 1 1 d . U . . .
C85 C 0.4417(5) 0.3927(5) 0.5690(3) 0.0991(19) Uani 1 1 d . U . . .
C86 C 0.4701(5) 0.3549(5) 0.6204(3) 0.104(2) Uani 1 1 d . U . . .
C87 C 0.4042(5) 0.1227(6) 0.5625(3) 0.1082(19) Uani 1 1 d . U . . .
C88 C 0.3627(5) 0.1101(6) 0.6009(4) 0.1104(19) Uani 1 1 d . U . . .
C89 C 0.2002(5) 0.2867(6) 0.5182(4) 0.116(2) Uani 1 1 d . U . . .
C90 C 0.2135(5) 0.3397(6) 0.5658(4) 0.113(2) Uani 1 1 d . U . . .
B1 B 0.0570(8) 0.7869(10) 0.3091(6) 0.266(6) Uani 1 1 d D U . . .
F1 F 0.1117(5) 0.7465(7) 0.3034(5) 0.273(5) Uani 1 1 d D U . . .
F2 F 0.0390(8) 0.7538(10) 0.3471(6) 0.337(7) Uani 1 1 d D U . . .
F3 F 0.0751(9) 0.8670(9) 0.3216(6) 0.350(7) Uani 1 1 d D U . . .
F4 F 0.0010(6) 0.7833(9) 0.2660(5) 0.312(6) Uani 1 1 d D U . . .
O1W O 0.3960(3) 0.4892(4) 0.4620(3) 0.121(2) Uani 1 1 d D . . . .
H1WA H 0.423430 0.472522 0.494546 0.181 Uiso 1 1 d DR U . . .
H1WB H 0.427690 0.509261 0.447236 0.181 Uiso 1 1 d DR U . . .
O2W O 0.5187(14) -0.1110(17) 0.8021(11) 0.452(16) Uiso 1 1 d D . . . .
H2WA H 0.571403 -0.115051 0.809359 0.678 Uiso 1 1 d DR U . . .
H2WB H 0.507583 -0.153661 0.821419 0.678 Uiso 1 1 d DR U . . .
O3W O 0.3252(11) 0.0978(13) 0.1988(9) 0.358(11) Uiso 1 1 d D . . . .
H3WA H 0.281144 0.069086 0.174244 0.537 Uiso 1 1 d DR U . . .
H3WB H 0.321994 0.151956 0.186184 0.537 Uiso 1 1 d DR U . . .
O4W O 0.1656(9) 0.0561(10) 0.1396(6) 0.282(7) Uiso 1 1 d D . . . .
H4WA H 0.141125 0.037444 0.105335 0.423 Uiso 1 1 d DR U . . .
H4WB H 0.121245 0.084694 0.142095 0.423 Uiso 1 1 d DR U . . .
O5W O 0.5192(14) 0.0718(16) 0.4995(10) 0.211(9) Uiso 0.5 1 d . . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 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 97.5(2) . . ?
N2 Fe1 N7 91.9(2) . . ?
N8 Fe1 N7 81.4(2) . . ?
N2 Fe1 N14 96.5(2) . . ?
N8 Fe1 N14 94.3(2) . . ?
N7 Fe1 N14 171.0(2) . . ?
N2 Fe1 N1 80.5(2) . . ?
N8 Fe1 N1 176.4(2) . . ?
N7 Fe1 N1 95.6(2) . . ?
N14 Fe1 N1 89.0(2) . . ?
N2 Fe1 N13 174.5(2) . . ?
N8 Fe1 N13 87.5(2) . . ?
N7 Fe1 N13 91.1(2) . . ?
N14 Fe1 N13 80.8(2) . . ?
N1 Fe1 N13 94.6(3) . . ?
N17 Fe2 N5 97.1(3) . . ?
N17 Fe2 N11 95.4(3) . . ?
N5 Fe2 N11 99.8(3) . . ?
N17 Fe2 N18 77.2(3) . . ?
N5 Fe2 N18 92.0(3) . . ?
N11 Fe2 N18 166.8(3) . . ?
N17 Fe2 N12 94.0(3) . . ?
N5 Fe2 N12 168.5(3) . . ?
N11 Fe2 N12 76.0(3) . . ?
N18 Fe2 N12 93.4(4) . . ?
N17 Fe2 N6 170.2(3) . . ?
N5 Fe2 N6 76.6(3) . . ?
N11 Fe2 N6 93.1(3) . . ?
N18 Fe2 N6 95.3(3) . . ?
N12 Fe2 N6 92.8(3) . . ?
C5 N1 C1 118.6(7) . . ?
C5 N1 Fe1 114.3(5) . . ?
C1 N1 Fe1 127.1(6) . . ?
N3 N2 C6 105.8(6) . . ?
N3 N2 Fe1 137.0(4) . . ?
C6 N2 Fe1 116.6(5) . . ?
N2 N3 C8 112.1(5) . . ?
N2 N3 H3 123.9 . . ?
C8 N3 H3 123.9 . . ?
N5 N4 C21 113.4(6) . . ?
N5 N4 H4 123.3 . . ?
C21 N4 H4 123.3 . . ?
N4 N5 C23 103.0(7) . . ?
N4 N5 Fe2 137.1(5) . . ?
C23 N5 Fe2 116.1(5) . . ?
C24 N6 C28 119.0(9) . . ?
C24 N6 Fe2 114.4(6) . . ?
C28 N6 Fe2 126.2(9) . . ?
C29 N7 C33 117.8(6) . . ?
C29 N7 Fe1 128.0(5) . . ?
C33 N7 Fe1 113.9(4) . . ?
C34 N8 N9 105.5(5) . . ?
C34 N8 Fe1 114.6(4) . . ?
N9 N8 Fe1 135.7(4) . . ?
C36 N9 N8 111.6(5) . . ?
C36 N9 H9 124.2 . . ?
N8 N9 H9 124.2 . . ?
N11 N10 C49 111.9(6) . . ?
N11 N10 H10 124.1 . . ?
C49 N10 H10 124.1 . . ?
N10 N11 C51 105.3(7) . . ?
N10 N11 Fe2 136.8(6) . . ?
C51 N11 Fe2 115.2(5) . . ?
C56 N12 C52 118.8(14) . . ?
C56 N12 Fe2 126.1(13) . . ?
C52 N12 Fe2 115.1(6) . . ?
C61 N13 C57 117.3(7) . . ?
C61 N13 Fe1 114.4(5) . . ?
C57 N13 Fe1 127.9(6) . . ?
C62 N14 N15 106.2(6) . . ?
C62 N14 Fe1 114.7(5) . . ?
N15 N14 Fe1 136.9(4) . . ?
N14 N15 C64 111.5(6) . . ?
N14 N15 H15 124.2 . . ?
C64 N15 H15 124.2 . . ?
N17 N16 C77 111.9(6) . . ?
N17 N16 H16 124.1 . . ?
C77 N16 H16 124.1 . . ?
C79 N17 N16 106.3(6) . . ?
C79 N17 Fe2 113.9(5) . . ?
N16 N17 Fe2 136.2(6) . . ?
C80 N18 C84 118.1(9) . . ?
C80 N18 Fe2 114.2(6) . . ?
C84 N18 Fe2 127.7(7) . . ?
N1 C1 C2 121.6(9) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 C3 119.2(8) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 C6 114.0(6) . . ?
C4 C5 C6 124.3(7) . . ?
N2 C6 C7 110.6(6) . . ?
N2 C6 C5 113.9(6) . . ?
C7 C6 C5 135.0(6) . . ?
C8 C7 C6 105.6(6) . . ?
C8 C7 H7A 127.2 . . ?
C6 C7 H7A 127.2 . . ?
N3 C8 C7 105.9(6) . . ?
N3 C8 C9 123.2(6) . . ?
C7 C8 C9 130.9(6) . . ?
C14 C9 C10 117.6(7) . . ?
C14 C9 C8 123.4(6) . . ?
C10 C9 C8 119.0(7) . . ?
C11 C10 C9 118.5(8) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C12 C11 C10 122.5(8) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C13 120.2(8) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 118.3(7) . . ?
C14 C13 C15 121.1(7) . . ?
C12 C13 C15 120.6(7) . . ?
C9 C14 C13 122.9(7) . . ?
C9 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C20 C15 C16 116.2(8) . . ?
C20 C15 C13 120.2(7) . . ?
C16 C15 C13 123.6(8) . . ?
C17 C16 C15 124.4(10) . . ?
C17 C16 H16A 117.8 . . ?
C15 C16 H16A 117.8 . . ?
C16 C17 C18 118.5(9) . . ?
C16 C17 H17A 120.7 . . ?
C18 C17 H17A 120.7 . . ?
C17 C18 C19 120.8(9) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 117.5(9) . . ?
C20 C19 C21 121.8(8) . . ?
C18 C19 C21 120.7(8) . . ?
C15 C20 C19 122.6(8) . . ?
C15 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
N4 C21 C22 103.5(8) . . ?
N4 C21 C19 125.2(7) . . ?
C22 C21 C19 131.3(9) . . ?
C23 C22 C21 108.3(8) . . ?
C23 C22 H22A 125.9 . . ?
C21 C22 H22A 125.9 . . ?
C22 C23 N5 111.9(7) . . ?
C22 C23 C24 134.7(8) . . ?
N5 C23 C24 113.5(9) . . ?
N6 C24 C25 121.5(10) . . ?
N6 C24 C23 116.8(8) . . ?
C25 C24 C23 121.7(11) . . ?
C26 C25 C24 121.9(13) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 119.3(11) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C26 C27 C28 119.5(11) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
N6 C28 C27 118.8(13) . . ?
N6 C28 H28A 120.6 . . ?
C27 C28 H28A 120.6 . . ?
N7 C29 C30 122.1(7) . . ?
N7 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 117.8(7) . . ?
C30 C31 H31A 121.1 . . ?
C32 C31 H31A 121.1 . . ?
C33 C32 C31 119.5(7) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
N7 C33 C32 121.4(6) . . ?
N7 C33 C34 113.5(6) . . ?
C32 C33 C34 125.1(6) . . ?
N8 C34 C35 110.0(6) . . ?
N8 C34 C33 114.8(6) . . ?
C35 C34 C33 135.2(7) . . ?
C34 C35 C36 106.6(6) . . ?
C34 C35 H35A 126.7 . . ?
C36 C35 H35A 126.7 . . ?
N9 C36 C35 106.3(6) . . ?
N9 C36 C37 124.6(6) . . ?
C35 C36 C37 129.0(6) . . ?
C38 C37 C42 118.1(6) . . ?
C38 C37 C36 119.5(7) . . ?
C42 C37 C36 122.4(6) . . ?
C39 C38 C37 121.1(8) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 120.4(8) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C41 120.5(7) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C42 C41 C40 118.0(7) . . ?
C42 C41 C43 121.0(6) . . ?
C40 C41 C43 121.0(6) . . ?
C41 C42 C37 121.8(6) . . ?
C41 C42 H42A 119.1 . . ?
C37 C42 H42A 119.1 . . ?
C48 C43 C44 118.0(7) . . ?
C48 C43 C41 120.9(6) . . ?
C44 C43 C41 121.0(7) . . ?
C45 C44 C43 120.0(8) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 121.3(8) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C47 120.5(8) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C46 C47 C48 117.7(7) . . ?
C46 C47 C49 119.7(7) . . ?
C48 C47 C49 122.3(6) . . ?
C43 C48 C47 122.5(6) . . ?
C43 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C50 C49 N10 105.8(7) . . ?
C50 C49 C47 130.3(8) . . ?
N10 C49 C47 123.7(6) . . ?
C51 C50 C49 106.3(8) . . ?
C51 C50 H50A 126.9 . . ?
C49 C50 H50A 126.9 . . ?
N11 C51 C50 110.7(7) . . ?
N11 C51 C52 118.5(10) . . ?
C50 C51 C52 130.7(10) . . ?
N12 C52 C53 124.4(10) . . ?
N12 C52 C51 114.3(10) . . ?
C53 C52 C51 121.2(13) . . ?
C54 C53 C52 117.4(19) . . ?
C54 C53 H53A 121.3 . . ?
C52 C53 H53A 121.3 . . ?
C55 C54 C53 113.9(19) . . ?
C55 C54 H54A 123.0 . . ?
C53 C54 H54A 123.0 . . ?
C56 C55 C54 128.0(19) . . ?
C56 C55 H55A 116.0 . . ?
C54 C55 H55A 116.0 . . ?
N12 C56 C55 117.3(19) . . ?
N12 C56 H56A 121.3 . . ?
C55 C56 H56A 121.3 . . ?
C58 C57 N13 121.2(8) . . ?
C58 C57 H57A 119.4 . . ?
N13 C57 H57A 119.4 . . ?
C57 C58 C59 121.5(9) . . ?
C57 C58 H58A 119.2 . . ?
C59 C58 H58A 119.2 . . ?
C58 C59 C60 118.5(8) . . ?
C58 C59 H59A 120.7 . . ?
C60 C59 H59A 120.7 . . ?
C61 C60 C59 117.9(9) . . ?
C61 C60 H60A 121.1 . . ?
C59 C60 H60A 121.1 . . ?
C60 C61 N13 123.5(8) . . ?
C60 C61 C62 123.2(8) . . ?
N13 C61 C62 113.2(6) . . ?
N14 C62 C63 108.9(7) . . ?
N14 C62 C61 115.5(7) . . ?
C63 C62 C61 135.4(7) . . ?
C64 C63 C62 107.4(7) . . ?
C64 C63 H63A 126.3 . . ?
C62 C63 H63A 126.3 . . ?
C63 C64 N15 105.9(7) . . ?
C63 C64 C65 129.0(7) . . ?
N15 C64 C65 125.0(7) . . ?
C66 C65 C70 117.8(8) . . ?
C66 C65 C64 118.8(8) . . ?
C70 C65 C64 123.4(7) . . ?
C67 C66 C65 120.1(10) . . ?
C67 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C68 C67 C66 120.4(10) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C67 C68 C69 122.7(10) . . ?
C67 C68 H68A 118.6 . . ?
C69 C68 H68A 118.6 . . ?
C70 C69 C68 115.9(8) . . ?
C70 C69 C71 121.6(7) . . ?
C68 C69 C71 122.4(8) . . ?
C69 C70 C65 122.9(7) . . ?
C69 C70 H70A 118.5 . . ?
C65 C70 H70A 118.5 . . ?
C76 C71 C72 115.8(9) . . ?
C76 C71 C69 122.6(8) . . ?
C72 C71 C69 121.5(9) . . ?
C73 C72 C71 121.9(9) . . ?
C73 C72 H72A 119.0 . . ?
C71 C72 H72A 119.0 . . ?
C74 C73 C72 119.9(9) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C73 C74 C75 120.1(9) . . ?
C73 C74 H74A 119.9 . . ?
C75 C74 H74A 119.9 . . ?
C76 C75 C74 119.1(8) . . ?
C76 C75 C77 121.5(7) . . ?
C74 C75 C77 119.3(8) . . ?
C75 C76 C71 123.0(8) . . ?
C75 C76 H76A 118.5 . . ?
C71 C76 H76A 118.5 . . ?
N16 C77 C78 106.7(7) . . ?
N16 C77 C75 122.9(7) . . ?
C78 C77 C75 130.2(8) . . ?
C77 C78 C79 104.3(7) . . ?
C77 C78 H78A 127.8 . . ?
C79 C78 H78A 127.8 . . ?
N17 C79 C78 110.8(7) . . ?
N17 C79 C80 118.5(7) . . ?
C78 C79 C80 130.6(7) . . ?
N18 C80 C81 122.7(8) . . ?
N18 C80 C79 114.5(7) . . ?
C81 C80 C79 122.8(8) . . ?
C82 C81 C80 120.1(9) . . ?
C82 C81 H81A 120.0 . . ?
C80 C81 H81A 120.0 . . ?
C81 C82 C83 117.6(10) . . ?
C81 C82 H82A 121.2 . . ?
C83 C82 H82A 121.2 . . ?
C82 C83 C84 121.6(10) . . ?
C82 C83 H83A 119.2 . . ?
C84 C83 H83A 119.2 . . ?
N18 C84 C83 119.9(11) . . ?
N18 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
O1 Fe3 O5 90.6(2) . . ?
O1 Fe3 O11 95.2(2) . . ?
O5 Fe3 O11 172.8(2) . . ?
O1 Fe3 O7 168.1(2) . . ?
O5 Fe3 O7 83.3(2) . . ?
O11 Fe3 O7 91.7(2) . . ?
O1 Fe3 O9 95.5(2) . . ?
O5 Fe3 O9 91.1(2) . . ?
O11 Fe3 O9 84.1(2) . . ?
O7 Fe3 O9 94.8(3) . . ?
O1 Fe3 O3 81.9(2) . . ?
O5 Fe3 O3 93.1(2) . . ?
O11 Fe3 O3 91.9(2) . . ?
O7 Fe3 O3 88.2(2) . . ?
O9 Fe3 O3 175.0(2) . . ?
C85 O1 Fe3 112.2(5) . . ?
C86 O3 Fe3 112.2(5) . . ?
C87 O5 Fe3 111.4(6) . . ?
C88 O7 Fe3 115.4(6) . . ?
C89 O9 Fe3 109.1(5) . . ?
C90 O11 Fe3 115.8(6) . . ?
O2 C85 O1 123.4(8) . . ?
O2 C85 C86 120.5(8) . . ?
O1 C85 C86 116.1(8) . . ?
O4 C86 O3 122.5(8) . . ?
O4 C86 C85 120.7(9) . . ?
O3 C86 C85 116.8(8) . . ?
O6 C87 O5 122.6(10) . . ?
O6 C87 C88 120.2(10) . . ?
O5 C87 C88 117.2(8) . . ?
O8 C88 O7 127.2(11) . . ?
O8 C88 C87 120.1(10) . . ?
O7 C88 C87 112.7(8) . . ?
O10 C89 O9 119.3(10) . . ?
O10 C89 C90 121.7(10) . . ?
O9 C89 C90 118.9(8) . . ?
O12 C90 O11 124.4(10) . . ?
O12 C90 C89 123.7(9) . . ?
O11 C90 C89 111.7(8) . . ?
F1 B1 F4 109.2(11) . . ?
F1 B1 F2 110.2(12) . . ?
F4 B1 F2 109.8(12) . . ?
F1 B1 F3 110.6(12) . . ?
F4 B1 F3 109.8(12) . . ?
F2 B1 F3 107.2(12) . . ?
H1WA O1W H1WB 106.7 . . ?
H2WA O2W H2WB 105.3 . . ?
H3WA O3W H3WB 104.0 . . ?
H4WA O4W H4WB 93.6 . . ?
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 1.945(6) . ?
Fe1 N8 1.963(5) . ?
Fe1 N7 1.984(6) . ?
Fe1 N14 1.985(6) . ?
Fe1 N1 1.996(6) . ?
Fe1 N13 1.997(6) . ?
Fe2 N17 2.101(7) . ?
Fe2 N5 2.110(8) . ?
Fe2 N11 2.109(7) . ?
Fe2 N18 2.176(8) . ?
Fe2 N12 2.193(11) . ?
Fe2 N6 2.195(8) . ?
N1 C5 1.349(10) . ?
N1 C1 1.356(9) . ?
N2 N3 1.342(8) . ?
N2 C6 1.341(8) . ?
N3 C8 1.361(9) . ?
N3 H3 0.8600 . ?
N4 N5 1.341(9) . ?
N4 C21 1.379(11) . ?
N4 H4 0.8600 . ?
N5 C23 1.388(10) . ?
N6 C24 1.335(13) . ?
N6 C28 1.375(13) . ?
N7 C29 1.353(9) . ?
N7 C33 1.374(9) . ?
N8 C34 1.343(9) . ?
N8 N9 1.359(7) . ?
N9 C36 1.340(9) . ?
N9 H9 0.8600 . ?
N10 N11 1.331(8) . ?
N10 C49 1.378(10) . ?
N10 H10 0.8600 . ?
N11 C51 1.359(11) . ?
N12 C56 1.326(14) . ?
N12 C52 1.355(16) . ?
N13 C61 1.367(10) . ?
N13 C57 1.366(10) . ?
N14 C62 1.339(9) . ?
N14 N15 1.336(8) . ?
N15 C64 1.372(9) . ?
N15 H15 0.8600 . ?
N16 N17 1.342(9) . ?
N16 C77 1.355(10) . ?
N16 H16 0.8600 . ?
N17 C79 1.337(10) . ?
N18 C80 1.339(11) . ?
N18 C84 1.349(13) . ?
C1 C2 1.391(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.398(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.358(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.399(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.451(10) . ?
C6 C7 1.396(10) . ?
C7 C8 1.391(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.443(10) . ?
C9 C14 1.381(10) . ?
C9 C10 1.435(11) . ?
C10 C11 1.400(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(10) . ?
C13 C15 1.483(11) . ?
C14 H14A 0.9300 . ?
C15 C20 1.373(11) . ?
C15 C16 1.404(12) . ?
C16 C17 1.333(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.391(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.410(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(11) . ?
C19 C21 1.466(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.400(11) . ?
C22 C23 1.318(12) . ?
C22 H22A 0.9300 . ?
C23 C24 1.493(13) . ?
C24 C25 1.382(13) . ?
C25 C26 1.305(15) . ?
C25 H25A 0.9300 . ?
C26 C27 1.379(18) . ?
C26 H26A 0.9300 . ?
C27 C28 1.427(17) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.362(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.358(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.408(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.460(10) . ?
C34 C35 1.378(10) . ?
C35 C36 1.381(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.472(10) . ?
C37 C38 1.385(11) . ?
C37 C42 1.405(10) . ?
C38 C39 1.379(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.380(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.405(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.393(9) . ?
C41 C43 1.471(10) . ?
C42 H42A 0.9300 . ?
C43 C48 1.370(10) . ?
C43 C44 1.404(10) . ?
C44 C45 1.393(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.363(13) . ?
C45 H45A 0.9300 . ?
C46 C47 1.391(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.420(10) . ?
C47 C49 1.431(11) . ?
C48 H48A 0.9300 . ?
C49 C50 1.377(11) . ?
C50 C51 1.376(13) . ?
C50 H50A 0.9300 . ?
C51 C52 1.439(13) . ?
C52 C53 1.412(18) . ?
C53 C54 1.40(2) . ?
C53 H53A 0.9300 . ?
C54 C55 1.38(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.37(3) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.351(12) . ?
C57 H57A 0.9300 . ?
C58 C59 1.361(14) . ?
C58 H58A 0.9300 . ?
C59 C60 1.412(14) . ?
C59 H59A 0.9300 . ?
C60 C61 1.354(12) . ?
C60 H60A 0.9300 . ?
C61 C62 1.449(11) . ?
C62 C63 1.402(11) . ?
C63 C64 1.345(12) . ?
C63 H63A 0.9300 . ?
C64 C65 1.454(11) . ?
C65 C66 1.401(12) . ?
C65 C70 1.401(12) . ?
C66 C67 1.391(16) . ?
C66 H66A 0.9300 . ?
C67 C68 1.347(16) . ?
C67 H67A 0.9300 . ?
C68 C69 1.411(13) . ?
C68 H68A 0.9300 . ?
C69 C70 1.395(11) . ?
C69 C71 1.436(13) . ?
C70 H70A 0.9300 . ?
C71 C76 1.406(11) . ?
C71 C72 1.414(13) . ?
C72 C73 1.384(16) . ?
C72 H72A 0.9300 . ?
C73 C74 1.373(15) . ?
C73 H73A 0.9300 . ?
C74 C75 1.406(12) . ?
C74 H74A 0.9300 . ?
C75 C76 1.368(11) . ?
C75 C77 1.476(12) . ?
C76 H76A 0.9300 . ?
C77 C78 1.406(12) . ?
C78 C79 1.408(13) . ?
C78 H78A 0.9300 . ?
C79 C80 1.468(12) . ?
C80 C81 1.382(12) . ?
C81 C82 1.356(14) . ?
C81 H81A 0.9300 . ?
C82 C83 1.361(16) . ?
C82 H82A 0.9300 . ?
C83 C84 1.400(17) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
Fe3 O1 1.993(6) . ?
Fe3 O5 2.020(6) . ?
Fe3 O11 2.023(6) . ?
Fe3 O7 2.032(6) . ?
Fe3 O9 2.031(6) . ?
Fe3 O3 2.065(5) . ?
O1 C85 1.321(10) . ?
O2 C85 1.234(11) . ?
O3 C86 1.248(11) . ?
O4 C86 1.228(11) . ?
O5 C87 1.315(11) . ?
O6 C87 1.185(11) . ?
O7 C88 1.270(11) . ?
O8 C88 1.193(11) . ?
O9 C89 1.372(12) . ?
O10 C89 1.195(12) . ?
O11 C90 1.315(11) . ?
O12 C90 1.170(12) . ?
C85 C86 1.515(12) . ?
C87 C88 1.604(15) . ?
C89 C90 1.563(14) . ?
B1 F1 1.344(14) . ?
B1 F4 1.358(14) . ?
B1 F2 1.372(14) . ?
B1 F3 1.389(14) . ?
O1W H1WA 0.9464 . ?
O1W H1WB 0.9371 . ?
O2W H2WA 1.0111 . ?
O2W H2WB 0.9695 . ?
O3W H3WA 1.0385 . ?
O3W H3WB 0.9596 . ?
O4W H4WA 0.9844 . ?
O4W H4WB 1.0328 . ?
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 0.86 2.10 2.851(8) 144.8 . yes
N4 H4 O11 0.86 2.09 2.886(8) 154.4 . yes
N9 H9 O5 0.86 2.17 2.955(8) 151.8 . yes
N10 H10 O3 0.86 2.05 2.855(8) 155.3 . yes
N15 H15 O9 0.86 2.29 3.009(9) 140.8 . yes
N16 H16 O7 0.86 2.08 2.861(9) 150.9 . yes
O1W H1WA O2 0.95 1.78 2.729(10) 177.7 . yes
O1W H1WB O2 0.94 2.12 3.007(10) 157.7 3_666 yes
O2W H2WA O3W 1.01 2.19 3.16(3) 159.6 3_656 yes
O2W H2WB F2 0.97 1.84 2.66(3) 140.5 4_666 yes
O3W H3WA O4W 1.04 2.20 3.15(3) 150.8 . yes
O3W H3WB F1 0.96 2.01 2.78(2) 135.7 2_545 yes
O4W H4WA O1W 0.98 1.98 2.956(17) 171.6 2_545 yes
O4W H4WB O4 1.03 2.07 3.096(18) 171.6 4_565 yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 308 60 ' '
2 0.775 -0.058 0.247 27 1 ' '
3 0.195 0.023 0.343 14 2 ' '
4 0.805 -0.023 0.657 14 2 ' '
5 0.225 0.057 0.753 27 2 ' '
6 0.642 0.131 0.441 38 5 ' '
7 0.000 0.500 0.500 308 60 ' '
8 0.142 0.368 0.942 38 5 ' '
9 0.725 0.442 0.253 27 2 ' '
10 0.695 0.477 0.843 14 2 ' '
11 0.305 0.523 0.157 14 2 ' '
12 0.275 0.557 0.747 26 1 ' '
13 0.858 0.631 0.058 37 5 ' '
14 0.358 0.868 0.558 37 5 ' '
