#------------------------------------------------------------------------------
#$Date: 2021-11-18 01:13:35 +0200 (Thu, 18 Nov 2021) $
#$Revision: 270737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565313.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_1565313
loop_
_publ_author_name
'Rebilly, Jean-Noël'
'Herrero, Christian'
'Sénéchal-David, Katell'
'Guillot, Régis'
'Inceoglu, Tanya'
'Maisonneuve, Hélène'
'Banse, Frédéric'
_publ_section_title
;
 Second sphere effects on H2O2 activation by non-heme FeII complexes: Role
 of a phenol group in the [H2O2]-dependent accumulation of FeIVO vs
 FeIIIOOH
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03303D
_journal_year                    2021
_chemical_formula_moiety
'(C33 H48 Fe N7 O3),(F6 P),(C5 H12 O),1/4(CO)'
_chemical_formula_sum            'C38.5 H60 F6 Fe N7 O4.5 P'
_chemical_formula_weight         893.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.475(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.523(2)
_cell_length_b                   10.7009(5)
_cell_length_c                   21.0891(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.36
_cell_volume                     9214.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            101577
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         1.964
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1467P)²+27.3725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8852
_reflns_number_total             14074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03303d2.cif
_cod_data_source_block           '[(mtL42CH2dtbp)FeII(H2O)(OH)]'
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38.50 H60 F6 Fe N7 O4.50 P'
_cod_database_code               1565313
_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   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C100 C 0.4860(4) 0.7970(16) 0.7411(8) 0.0342(15) Uani 0.25 1 d D . P A 1
OH O 0.16535(6) 0.5869(2) 0.91145(11) 0.014 Uani 1 1 d D . . . .
H102 H 0.1797(8) 0.549(2) 0.9407(7) 0.017 Uiso 1 1 d D U . . .
OH2 O 0.11718(7) 0.4387(2) 0.82005(12) 0.021 Uani 1 1 d D . . . .
H100 H 0.1000(7) 0.421(4) 0.8368(16) 0.025 Uiso 1 1 d D U . . .
H101 H 0.1173(3) 0.407(4) 0.7803(9) 0.025 Uiso 1 1 d D U . . .
C101 C 0.4920(4) 0.9023(14) 0.7405(7) 0.0342(15) Uani 0.25 1 d D . P B 2
C1 C 0.17636(10) 0.3370(4) 0.97499(19) 0.0271(8) Uani 1 1 d . . . . .
H1A H 0.180084 0.418360 0.992868 0.033 Uiso 1 1 calc R U . . .
C2 C 0.17638(11) 0.2359(4) 1.0161(2) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.180189 0.247502 1.061523 0.038 Uiso 1 1 calc R U . . .
C3 C 0.17081(11) 0.1192(4) 0.9900(2) 0.0327(9) Uani 1 1 d . . . . .
H3 H 0.169850 0.049146 1.017233 0.039 Uiso 1 1 calc R U . . .
C4 C 0.16656(10) 0.1032(4) 0.9237(2) 0.0292(8) Uani 1 1 d . . . . .
H4A H 0.163408 0.022254 0.905083 0.035 Uiso 1 1 calc R U . . .
C5 C 0.16700(9) 0.2080(3) 0.88507(19) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.16038(10) 0.2014(3) 0.8124(2) 0.0275(8) Uani 1 1 d . . . . .
H6A H 0.171252 0.126652 0.798370 0.033 Uiso 1 1 calc R U . . .
H6B H 0.136522 0.193115 0.796608 0.033 Uiso 1 1 calc R U . . .
C7 C 0.15655(10) 0.3271(4) 0.71621(18) 0.0286(8) Uani 1 1 d . . . . .
H7A H 0.167222 0.393382 0.695532 0.043 Uiso 1 1 calc R U . . .
H7B H 0.133394 0.347982 0.714047 0.043 Uiso 1 1 calc R U . . .
H7C H 0.158297 0.247789 0.693825 0.043 Uiso 1 1 calc R U . . .
C8 C 0.20895(9) 0.3085(3) 0.78924(19) 0.0241(7) Uani 1 1 d . . . . .
H8C H 0.214362 0.258618 0.753042 0.029 Uiso 1 1 calc R U . . .
H8D H 0.218832 0.266893 0.830088 0.029 Uiso 1 1 calc R U . . .
C9 C 0.22275(9) 0.4387(3) 0.78743(18) 0.0233(7) Uani 1 1 d . . . . .
H9A H 0.246850 0.434477 0.791432 0.028 Uiso 1 1 calc R U . . .
H9B H 0.213632 0.478928 0.745761 0.028 Uiso 1 1 calc R U . . .
C10 C 0.13257(10) 0.6429(4) 0.72957(18) 0.0273(8) Uani 1 1 d . . . . .
H10 H 0.113818 0.590808 0.726324 0.033 Uiso 1 1 calc R U . . .
C11 C 0.13136(11) 0.7461(4) 0.6895(2) 0.0345(9) Uani 1 1 d . . . . .
H11 H 0.112108 0.764377 0.659016 0.041 Uiso 1 1 calc R U . . .
C12 C 0.15857(11) 0.8218(4) 0.6945(2) 0.0347(9) Uani 1 1 d . . . . .
H12 H 0.158269 0.893350 0.667781 0.042 Uiso 1 1 calc R U . . .
C13 C 0.18621(10) 0.7925(4) 0.7388(2) 0.0298(8) Uani 1 1 d . . . . .
H13 H 0.205111 0.844041 0.743116 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18621(9) 0.6871(3) 0.77701(18) 0.0223(7) Uani 1 1 d . . . . .
C15 C 0.21518(9) 0.6492(3) 0.82686(18) 0.0233(7) Uani 1 1 d . . . . .
H15A H 0.235620 0.668608 0.810929 0.028 Uiso 1 1 calc R U . . .
H15B H 0.215246 0.697638 0.866869 0.028 Uiso 1 1 calc R U . . .
C16 C 0.26957(9) 0.5465(3) 0.90971(17) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.28351(9) 0.6366(3) 0.95203(17) 0.0218(7) Uani 1 1 d . . . . .
H17 H 0.274560 0.673419 0.985971 0.026 Uiso 1 1 calc R U . . .
C18 C 0.37072(9) 0.6999(3) 0.98751(18) 0.0222(7) Uani 1 1 d . . . . .
C19 C 0.38218(9) 0.6768(3) 1.05293(18) 0.0222(7) Uani 1 1 d . . . . .
C20 C 0.41407(9) 0.6312(4) 1.07401(18) 0.0252(7) Uani 1 1 d . . . . .
C21 C 0.43322(9) 0.6075(4) 1.02775(19) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.454624 0.574907 1.041499 0.032 Uiso 1 1 calc R U . . .
C22 C 0.42247(10) 0.6295(4) 0.96174(19) 0.0274(8) Uani 1 1 d . . . . .
C23 C 0.39090(9) 0.6772(3) 0.94313(18) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.383012 0.694577 0.898856 0.029 Uiso 1 1 calc R U . . .
C24 C 0.42804(11) 0.6132(4) 1.1462(2) 0.0328(9) Uani 1 1 d . . . . .
C25 C 0.42923(12) 0.7407(5) 1.1804(2) 0.0427(11) Uani 1 1 d . . . . .
H25A H 0.436017 0.728824 1.226954 0.064 Uiso 1 1 calc R U . . .
H25B H 0.407461 0.779208 1.171476 0.064 Uiso 1 1 calc R U . . .
H25C H 0.444964 0.795178 1.164394 0.064 Uiso 1 1 calc R U . . .
C26 C 0.40689(12) 0.5208(5) 1.1773(2) 0.0407(11) Uani 1 1 d . . . . .
H26A H 0.406513 0.439597 1.155672 0.061 Uiso 1 1 calc R U . . .
H26B H 0.384511 0.553244 1.172665 0.061 Uiso 1 1 calc R U . . .
H26C H 0.416227 0.511009 1.223116 0.061 Uiso 1 1 calc R U . . .
C27 C 0.46273(12) 0.5601(6) 1.1582(2) 0.0443(12) Uani 1 1 d . . . . .
H27A H 0.477563 0.619735 1.143057 0.066 Uiso 1 1 calc R U . . .
H27B H 0.462954 0.481096 1.134735 0.066 Uiso 1 1 calc R U . . .
H27C H 0.469940 0.545215 1.204444 0.066 Uiso 1 1 calc R U . . .
C28 C 0.44508(10) 0.6030(4) 0.9137(2) 0.0337(9) Uani 1 1 d . . . . .
C29 C 0.45270(16) 0.4634(6) 0.9148(3) 0.0583(16) Uani 1 1 d . . . . .
H29A H 0.462096 0.437763 0.958869 0.087 Uiso 1 1 calc R U . . .
H29B H 0.468410 0.446223 0.886359 0.087 Uiso 1 1 calc R U . . .
H29C H 0.432474 0.416485 0.899761 0.087 Uiso 1 1 calc R U . . .
C30 C 0.42941(14) 0.6397(7) 0.8444(2) 0.0563(16) Uani 1 1 d . . . . .
H30A H 0.408446 0.596205 0.832034 0.085 Uiso 1 1 calc R U . . .
H30B H 0.444084 0.616184 0.814882 0.085 Uiso 1 1 calc R U . . .
H30C H 0.425722 0.730217 0.842170 0.085 Uiso 1 1 calc R U . . .
C31 C 0.47672(12) 0.6788(5) 0.9315(3) 0.0437(11) Uani 1 1 d . . . . .
H31A H 0.471473 0.768202 0.929984 0.066 Uiso 1 1 calc R U . . .
H31B H 0.491170 0.660510 0.900729 0.066 Uiso 1 1 calc R U . . .
H31C H 0.487754 0.656309 0.975072 0.066 Uiso 1 1 calc R U . . .
C37 C 0.33719(9) 0.7559(3) 0.96323(18) 0.0217(7) Uani 1 1 d . . . . .
H37A H 0.329506 0.798274 0.999460 0.026 Uiso 1 1 calc R U . . .
H37B H 0.339068 0.819720 0.930138 0.026 Uiso 1 1 calc R U . . .
C40 C 0.23671(9) 0.4860(3) 0.90401(17) 0.0223(7) Uani 1 1 d . . . . .
H40A H 0.226259 0.514919 0.940008 0.027 Uiso 1 1 calc R U . . .
H40B H 0.239707 0.394394 0.908343 0.027 Uiso 1 1 calc R U . . .
N1 N 0.17122(8) 0.3234(3) 0.91061(15) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.15931(8) 0.6146(3) 0.77263(15) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.17265(8) 0.3152(3) 0.78411(15) 0.0224(6) Uani 1 1 d . . . . .
N4 N 0.21418(7) 0.5136(3) 0.84132(14) 0.0189(6) Uani 1 1 d . . . . .
N5 N 0.29102(8) 0.5216(3) 0.86885(15) 0.0240(6) Uani 1 1 d . . . . .
N6 N 0.31701(8) 0.5927(3) 0.88451(15) 0.0230(6) Uani 1 1 d . . . . .
N7 N 0.31268(7) 0.6620(3) 0.93526(14) 0.0196(6) Uani 1 1 d . . . . .
O1 O 0.36210(7) 0.6946(3) 1.09730(13) 0.0269(6) Uani 1 1 d . . . . .
H1 H 0.351302 0.760685 1.088600 0.040 Uiso 1 1 calc R U . . .
Fe1 Fe 0.16212(2) 0.47176(4) 0.84392(2) 0.01925(14) Uani 1 1 d D . . . .
F1 F 0.26139(8) 0.4593(3) 0.18172(13) 0.0490(8) Uani 1 1 d . . . . .
F2 F 0.27470(7) 0.5811(3) 0.10339(14) 0.0439(7) Uani 1 1 d . . . . .
F3 F 0.22360(7) 0.5688(2) 0.04794(12) 0.0403(6) Uani 1 1 d . . . . .
F4 F 0.20891(8) 0.4461(3) 0.12630(15) 0.0465(7) Uani 1 1 d . . . . .
F5 F 0.23206(6) 0.6341(2) 0.15180(11) 0.0284(5) Uani 1 1 d . . . . .
F6 F 0.25146(7) 0.3902(2) 0.07814(12) 0.0363(6) Uani 1 1 d . . . . .
P1 P 0.24198(3) 0.51180(9) 0.11484(5) 0.0237(2) Uani 1 1 d . . . . .
C32 C 0.08667(16) 0.2321(7) 0.9725(4) 0.0694(19) Uani 1 1 d . . . . .
H32A H 0.063216 0.219816 0.956455 0.104 Uiso 1 1 calc R U . . .
H32B H 0.097229 0.150806 0.982617 0.104 Uiso 1 1 calc R U . . .
H32C H 0.096528 0.273928 0.939313 0.104 Uiso 1 1 calc R U . . .
C33 C 0.07742(13) 0.4254(5) 1.0174(3) 0.0498(13) Uani 1 1 d . . . . .
C34 C 0.0874(2) 0.4894(6) 1.0842(3) 0.0707(19) Uani 1 1 d . . . . .
H34A H 0.079790 0.438618 1.117252 0.106 Uiso 1 1 calc R U . . .
H34B H 0.077352 0.572521 1.082916 0.106 Uiso 1 1 calc R U . . .
H34C H 0.111262 0.497533 1.094578 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0920(2) 0.5008(6) 0.9680(3) 0.0682(18) Uani 1 1 d . . . . .
H35A H 0.115655 0.510613 0.983141 0.102 Uiso 1 1 calc R U . . .
H35B H 0.081675 0.583343 0.962715 0.102 Uiso 1 1 calc R U . . .
H35C H 0.088169 0.456798 0.926603 0.102 Uiso 1 1 calc R U . . .
C36 C 0.03978(17) 0.4230(7) 1.0008(4) 0.082(2) Uani 1 1 d . . . . .
H36A H 0.032835 0.379812 0.959588 0.123 Uiso 1 1 calc R U . . .
H36B H 0.031391 0.508762 0.997404 0.123 Uiso 1 1 calc R U . . .
H36C H 0.031139 0.378727 1.034792 0.123 Uiso 1 1 calc R U . . .
O101 O 0.4877(3) 0.9774(11) 0.7975(6) 0.0342(15) Uani 0.25 1 d D . P B 2
O2 O 0.09106(11) 0.3065(4) 1.0285(2) 0.0625(11) Uani 1 1 d . . . . .
O100 O 0.4582(3) 0.8277(11) 0.7023(6) 0.0342(15) Uani 0.25 1 d 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 0.0031 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1026 0.0946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C100 C100 O100 156(2) 2_656 . ?
C101 C101 O101 77(2) 2_656 . ?
C101 C101 O101 75(2) 2_656 2_656 ?
O101 C101 O101 107.7(13) . 2_656 ?
N1 C1 C2 122.0(4) . . ?
C3 C2 C1 118.7(4) . . ?
C2 C3 C4 120.0(4) . . ?
C5 C4 C3 118.6(4) . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.6(3) . . ?
N3 C6 C5 110.9(3) . . ?
N3 C8 C9 109.7(3) . . ?
N4 C9 C8 109.5(3) . . ?
N2 C10 C11 122.0(4) . . ?
C12 C11 C10 118.8(4) . . ?
C13 C12 C11 119.3(4) . . ?
C12 C13 C14 119.4(4) . . ?
N2 C14 C13 121.1(3) . . ?
N2 C14 C15 116.1(3) . . ?
C13 C14 C15 122.8(3) . . ?
N4 C15 C14 111.0(3) . . ?
C17 C16 N5 107.5(3) . . ?
C17 C16 C40 129.0(3) . . ?
N5 C16 C40 123.5(3) . . ?
N7 C17 C16 105.3(3) . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 C37 118.1(3) . . ?
C19 C18 C37 122.0(3) . . ?
O1 C19 C18 120.5(3) . . ?
O1 C19 C20 119.1(3) . . ?
C18 C19 C20 120.4(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C24 120.7(3) . . ?
C19 C20 C24 121.3(3) . . ?
C20 C21 C22 123.2(4) . . ?
C23 C22 C21 117.0(4) . . ?
C23 C22 C28 122.7(4) . . ?
C21 C22 C28 120.3(3) . . ?
C18 C23 C22 121.8(4) . . ?
C27 C24 C25 107.7(4) . . ?
C27 C24 C20 112.6(4) . . ?
C25 C24 C20 109.0(4) . . ?
C27 C24 C26 106.5(4) . . ?
C25 C24 C26 110.0(4) . . ?
C20 C24 C26 111.0(4) . . ?
C29 C28 C22 108.8(4) . . ?
C29 C28 C31 110.4(4) . . ?
C22 C28 C31 110.1(4) . . ?
C29 C28 C30 108.3(5) . . ?
C22 C28 C30 112.2(4) . . ?
C31 C28 C30 107.0(4) . . ?
N7 C37 C18 113.0(3) . . ?
C16 C40 N4 113.5(3) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Fe1 124.6(3) . . ?
C5 N1 Fe1 115.4(2) . . ?
C10 N2 C14 119.4(3) . . ?
C10 N2 Fe1 125.1(3) . . ?
C14 N2 Fe1 115.2(2) . . ?
C7 N3 C6 109.5(3) . . ?
C7 N3 C8 110.4(3) . . ?
C6 N3 C8 110.3(3) . . ?
C7 N3 Fe1 113.0(2) . . ?
C6 N3 Fe1 106.1(2) . . ?
C8 N3 Fe1 107.4(2) . . ?
C15 N4 C9 110.5(3) . . ?
C15 N4 C40 109.7(3) . . ?
C9 N4 C40 111.7(3) . . ?
C15 N4 Fe1 105.4(2) . . ?
C9 N4 Fe1 106.3(2) . . ?
C40 N4 Fe1 113.1(2) . . ?
N6 N5 C16 109.1(3) . . ?
N5 N6 N7 107.4(3) . . ?
N6 N7 C17 110.8(3) . . ?
N6 N7 C37 120.9(3) . . ?
C17 N7 C37 128.3(3) . . ?
OH Fe1 OH2 104.98(11) . . ?
OH Fe1 N1 90.51(11) . . ?
OH2 Fe1 N1 94.93(11) . . ?
OH Fe1 N2 92.97(11) . . ?
OH2 Fe1 N2 91.24(11) . . ?
N1 Fe1 N2 171.90(12) . . ?
OH Fe1 N3 161.70(11) . . ?
OH2 Fe1 N3 89.68(11) . . ?
N1 Fe1 N3 77.15(12) . . ?
N2 Fe1 N3 97.67(12) . . ?
OH Fe1 N4 87.16(11) . . ?
OH2 Fe1 N4 163.31(11) . . ?
N1 Fe1 N4 96.39(12) . . ?
N2 Fe1 N4 76.50(11) . . ?
N3 Fe1 N4 80.95(11) . . ?
F1 P1 F3 177.69(19) . . ?
F1 P1 F6 90.70(15) . . ?
F3 P1 F6 90.19(14) . . ?
F1 P1 F4 91.21(19) . . ?
F3 P1 F4 90.90(18) . . ?
F6 P1 F4 90.50(15) . . ?
F1 P1 F2 89.44(18) . . ?
F3 P1 F2 88.42(17) . . ?
F6 P1 F2 90.79(15) . . ?
F4 P1 F2 178.54(16) . . ?
F1 P1 F5 89.46(14) . . ?
F3 P1 F5 89.66(13) . . ?
F6 P1 F5 179.44(15) . . ?
F4 P1 F5 88.95(14) . . ?
F2 P1 F5 89.75(14) . . ?
O2 C33 C35 113.4(5) . . ?
O2 C33 C36 112.8(5) . . ?
C35 C33 C36 111.5(6) . . ?
O2 C33 C34 102.5(5) . . ?
C35 C33 C34 108.2(5) . . ?
C36 C33 C34 107.8(6) . . ?
C33 O2 C32 112.8(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
C100 C100 1.16(3) 2_656 ?
C100 O100 1.329(15) . ?
OH Fe1 1.870(2) . ?
OH2 Fe1 1.876(3) . ?
C101 C101 0.71(3) 2_656 ?
C101 O101 1.484(15) . ?
C101 O101 1.50(2) 2_656 ?
C1 N1 1.344(5) . ?
C1 C2 1.386(5) . ?
C2 C3 1.367(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.387(5) . ?
C5 N1 1.346(5) . ?
C5 C6 1.508(5) . ?
C6 N3 1.486(5) . ?
C7 N3 1.472(5) . ?
C8 N3 1.493(5) . ?
C8 C9 1.510(5) . ?
C9 N4 1.486(5) . ?
C10 N2 1.335(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.378(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.386(5) . ?
C14 N2 1.349(5) . ?
C14 C15 1.503(5) . ?
C15 N4 1.485(4) . ?
C16 C17 1.369(5) . ?
C16 N5 1.373(5) . ?
C16 C40 1.496(5) . ?
C17 N7 1.350(5) . ?
C18 C23 1.387(5) . ?
C18 C19 1.397(5) . ?
C18 C37 1.516(5) . ?
C19 O1 1.375(5) . ?
C19 C20 1.405(5) . ?
C20 C21 1.389(5) . ?
C20 C24 1.540(6) . ?
C21 C22 1.402(6) . ?
C22 C23 1.395(5) . ?
C22 C28 1.528(6) . ?
C24 C27 1.527(6) . ?
C24 C25 1.539(7) . ?
C24 C26 1.545(7) . ?
C28 C29 1.527(7) . ?
C28 C31 1.531(6) . ?
C28 C30 1.539(7) . ?
C37 N7 1.474(5) . ?
C40 N4 1.503(4) . ?
N1 Fe1 2.109(3) . ?
N2 Fe1 2.132(3) . ?
N3 Fe1 2.189(3) . ?
N4 Fe1 2.218(3) . ?
N5 N6 1.312(4) . ?
N6 N7 1.341(4) . ?
F1 P1 1.594(3) . ?
F2 P1 1.604(3) . ?
F3 P1 1.598(3) . ?
F4 P1 1.600(3) . ?
F5 P1 1.614(2) . ?
F6 P1 1.600(2) . ?
C32 O2 1.410(7) . ?
C33 O2 1.396(7) . ?
C33 C35 1.528(8) . ?
C33 C36 1.538(8) . ?
C33 C34 1.553(9) . ?
