# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KJ028-1
_database_code_depnum_ccdc_archive 'CCDC 1574430'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '[Fe(NO)(TAML)]-'
_chemical_name_common            Fe(IV)-nitroxyl
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 Fe N5 O5, C24 H20 P, C4 H10 O'
_chemical_formula_sum            'C47 H52 Fe N5 O6 P'
_chemical_formula_weight         869.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7848(8)
_cell_length_b                   13.0223(8)
_cell_length_c                   13.1304(9)
_cell_angle_alpha                93.792(3)
_cell_angle_beta                 92.468(3)
_cell_angle_gamma                90.347(3)
_cell_volume                     2179.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    72796
_cell_measurement_theta_min      2.134
_cell_measurement_theta_max      28.441

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   0.680
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72796
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10889
_reflns_number_gt                9570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+1.8412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10889
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.93557(2) 0.41939(2) 0.24847(2) 0.01399(6) Uani 1 1 d . . . . .
P1 P 0.41755(3) 0.11230(3) 0.29795(3) 0.01481(8) Uani 1 1 d . . . . .
O1 O 0.65958(8) 0.27903(8) 0.20159(9) 0.0253(2) Uani 1 1 d . . . . .
O4 O 1.17951(9) 0.28896(9) 0.38063(10) 0.0280(3) Uani 1 1 d . . . . .
N1 N 1.01546(9) 0.31915(9) 0.30996(9) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.83353(9) 0.31530(9) 0.24354(9) 0.0163(2) Uani 1 1 d . . . . .
N4 N 1.02923(9) 0.51260(9) 0.32360(9) 0.0178(2) Uani 1 1 d . . . . .
N3 N 0.81812(9) 0.50826(9) 0.24877(10) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.74711(11) 0.66611(9) 0.22942(13) 0.0410(3) Uani 1 1 d . . . . .
O3 O 1.09750(11) 0.67336(9) 0.36073(12) 0.0411(3) Uani 1 1 d . . . . .
O5 O 1.00722(13) 0.40308(13) 0.05173(10) 0.0483(4) Uani 1 1 d . . . . .
N5 N 0.97589(11) 0.41694(10) 0.13361(10) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.87135(11) 0.21630(10) 0.25605(11) 0.0159(3) Uani 1 1 d . . . . .
O6 O 0.29127(14) 0.85514(14) 0.07632(13) 0.0553(4) Uani 1 1 d . . . . .
C26 C 0.32352(11) 0.04102(11) 0.36358(11) 0.0176(3) Uani 1 1 d . . . . .
C16 C 1.12894(11) 0.46512(11) 0.35727(11) 0.0188(3) Uani 1 1 d . . . . .
C19 C 1.11253(11) 0.34809(11) 0.35068(11) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.97645(11) 0.21863(10) 0.29525(11) 0.0162(3) Uani 1 1 d . . . . .
C8 C 0.71747(11) 0.45695(11) 0.21470(11) 0.0185(3) Uani 1 1 d . . . . .
C38 C 0.48507(11) 0.20362(10) 0.38580(11) 0.0165(3) Uani 1 1 d . . . . .
C20 C 0.50737(11) 0.02079(11) 0.24311(11) 0.0188(3) Uani 1 1 d . . . . .
C43 C 0.59006(12) 0.19157(12) 0.41595(12) 0.0225(3) Uani 1 1 d . . . . .
H43 H 0.628589 0.134788 0.388661 0.027 Uiso 1 1 calc R U . . .
C7 C 0.73247(11) 0.34041(11) 0.21847(11) 0.0170(3) Uani 1 1 d . . . . .
C27 C 0.28034(12) -0.04902(12) 0.31406(12) 0.0227(3) Uani 1 1 d . . . . .
H27 H 0.300920 -0.071219 0.247562 0.027 Uiso 1 1 calc R U . . .
C32 C 0.35343(11) 0.18166(11) 0.19963(11) 0.0169(3) Uani 1 1 d . . . . .
C33 C 0.25158(12) 0.15626(13) 0.16412(12) 0.0233(3) Uani 1 1 d . . . . .
H33 H 0.214990 0.101362 0.191405 0.028 Uiso 1 1 calc R U . . .
C39 C 0.42836(12) 0.28766(11) 0.42538(12) 0.0218(3) Uani 1 1 d . . . . .
H39 H 0.357318 0.296503 0.403720 0.026 Uiso 1 1 calc R U . . .
C28 C 0.20722(13) -0.10572(12) 0.36273(14) 0.0272(3) Uani 1 1 d . . . . .
H28 H 0.177888 -0.166960 0.329577 0.033 Uiso 1 1 calc R U . . .
C21 C 0.54726(12) 0.03261(12) 0.14738(12) 0.0229(3) Uani 1 1 d . . . . .
H21 H 0.527068 0.089586 0.109650 0.027 Uiso 1 1 calc R U . . .
C2 C 1.02756(11) 0.12665(11) 0.31490(12) 0.0213(3) Uani 1 1 d . . . . .
H2 H 1.096945 0.127603 0.343937 0.026 Uiso 1 1 calc R U . . .
C31 C 0.29289(12) 0.07381(12) 0.46070(12) 0.0223(3) Uani 1 1 d . . . . .
H31 H 0.321847 0.134998 0.494292 0.027 Uiso 1 1 calc R U . . .
C5 C 0.81913(11) 0.12222(11) 0.23348(12) 0.0201(3) Uani 1 1 d . . . . .
H5 H 0.748595 0.120238 0.207466 0.024 Uiso 1 1 calc R U . . .
C12 C 0.92623(13) 0.66999(11) 0.28363(12) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.87243(12) 0.03203(11) 0.24985(12) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.838671 -0.032360 0.232681 0.028 Uiso 1 1 calc R U . . .
C37 C 0.40754(12) 0.26200(12) 0.15927(12) 0.0233(3) Uani 1 1 d . . . . .
H37 H 0.476850 0.279397 0.183648 0.028 Uiso 1 1 calc R U . . .
C3 C 0.97485(12) 0.03426(11) 0.29114(13) 0.0245(3) Uani 1 1 d . . . . .
H3 H 1.009071 -0.028625 0.303173 0.029 Uiso 1 1 calc R U . . .
C40 C 0.47684(13) 0.35779(13) 0.49644(13) 0.0281(3) Uani 1 1 d . . . . .
H40 H 0.438723 0.414634 0.524220 0.034 Uiso 1 1 calc R U . . .
C25 C 0.53772(13) -0.06291(12) 0.29897(13) 0.0249(3) Uani 1 1 d . . . . .
H25 H 0.510805 -0.070786 0.364350 0.030 Uiso 1 1 calc R U . . .
C11 C 0.82302(13) 0.61176(12) 0.25198(13) 0.0239(3) Uani 1 1 d . . . . .
C23 C 0.64623(13) -0.12285(14) 0.16290(14) 0.0310(4) Uani 1 1 d . . . . .
H23 H 0.693377 -0.172224 0.135104 0.037 Uiso 1 1 calc R U . . .
C36 C 0.35893(13) 0.31621(13) 0.08307(13) 0.0279(3) Uani 1 1 d . . . . .
H36 H 0.395387 0.370649 0.054867 0.034 Uiso 1 1 calc R U . . .
C17 C 1.21756(12) 0.48777(13) 0.28598(13) 0.0269(3) Uani 1 1 d . . . . .
H17A H 1.195762 0.465648 0.215427 0.040 Uiso 1 1 calc R U . . .
H17B H 1.280482 0.450282 0.306340 0.040 Uiso 1 1 calc R U . . .
H17C H 1.232853 0.561813 0.290802 0.040 Uiso 1 1 calc R U . . .
C35 C 0.25748(13) 0.29128(13) 0.04798(13) 0.0277(3) Uani 1 1 d . . . . .
H35 H 0.224620 0.328786 -0.003990 0.033 Uiso 1 1 calc R U . . .
C24 C 0.60748(13) -0.13444(13) 0.25814(14) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.628485 -0.191252 0.295745 0.037 Uiso 1 1 calc R U . . .
C15 C 1.02460(12) 0.61612(12) 0.32603(13) 0.0240(3) Uani 1 1 d . . . . .
C18 C 1.16010(13) 0.49591(13) 0.46969(12) 0.0267(3) Uani 1 1 d . . . . .
H18A H 1.179753 0.568968 0.476752 0.040 Uiso 1 1 calc R U . . .
H18B H 1.219651 0.454454 0.491595 0.040 Uiso 1 1 calc R U . . .
H18C H 1.100744 0.483904 0.512325 0.040 Uiso 1 1 calc R U . . .
C34 C 0.20409(13) 0.21199(14) 0.08845(13) 0.0294(3) Uani 1 1 d . . . . .
H34 H 0.134484 0.195472 0.064388 0.035 Uiso 1 1 calc R U . . .
C10 C 0.68443(14) 0.47731(13) 0.10433(13) 0.0299(4) Uani 1 1 d . . . . .
H10A H 0.666654 0.550084 0.100443 0.045 Uiso 1 1 calc R U . . .
H10B H 0.623241 0.434514 0.082236 0.045 Uiso 1 1 calc R U . . .
H10C H 0.742250 0.460343 0.059733 0.045 Uiso 1 1 calc R U . . .
C22 C 0.61694(13) -0.03974(14) 0.10743(14) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.644406 -0.032202 0.042230 0.035 Uiso 1 1 calc R U . . .
C9 C 0.63039(13) 0.48607(13) 0.28806(14) 0.0287(3) Uani 1 1 d . . . . .
H9A H 0.653844 0.472702 0.357947 0.043 Uiso 1 1 calc R U . . .
H9B H 0.567514 0.444800 0.268348 0.043 Uiso 1 1 calc R U . . .
H9C H 0.614263 0.559268 0.284670 0.043 Uiso 1 1 calc R U . . .
C13 C 0.89828(15) 0.75519(13) 0.36457(14) 0.0313(4) Uani 1 1 d . . . . .
H13A H 0.842593 0.797930 0.336641 0.047 Uiso 1 1 calc R U . . .
H13B H 0.960321 0.798026 0.383290 0.047 Uiso 1 1 calc R U . . .
H13C H 0.874137 0.723863 0.425305 0.047 Uiso 1 1 calc R U . . .
C42 C 0.63765(13) 0.26351(13) 0.48632(14) 0.0305(4) Uani 1 1 d . . . . .
H42 H 0.709384 0.256506 0.506429 0.037 Uiso 1 1 calc R U . . .
C29 C 0.17716(13) -0.07294(13) 0.45950(14) 0.0285(3) Uani 1 1 d . . . . .
H29 H 0.127248 -0.111824 0.492671 0.034 Uiso 1 1 calc R U . . .
C30 C 0.21962(14) 0.01637(13) 0.50815(13) 0.0282(3) Uani 1 1 d . . . . .
H30 H 0.198457 0.038478 0.574465 0.034 Uiso 1 1 calc R U . . .
C41 C 0.58102(14) 0.34519(13) 0.52716(14) 0.0314(4) Uani 1 1 d . . . . .
H41 H 0.613583 0.393030 0.576575 0.038 Uiso 1 1 calc R U . . .
C14 C 0.96044(16) 0.72103(16) 0.18768(14) 0.0375(4) Uani 1 1 d . . . . .
H14A H 0.978977 0.667688 0.135538 0.056 Uiso 1 1 calc R U . . .
H14B H 1.021326 0.765724 0.205525 0.056 Uiso 1 1 calc R U . . .
H14C H 0.902773 0.762122 0.160955 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3762(2) 0.7814(2) 0.0723(2) 0.0549(6) Uani 1 1 d . . . . .
H45A H 0.443217 0.819773 0.082901 0.066 Uiso 1 1 calc R U . . .
H45B H 0.375102 0.746959 0.002710 0.066 Uiso 1 1 calc R U . . .
C46 C 0.1945(2) 0.8151(2) 0.0359(2) 0.0594(7) Uani 1 1 d . . . . .
H46A H 0.170614 0.759744 0.077795 0.071 Uiso 1 1 calc R U . . .
H46B H 0.202525 0.785399 -0.034658 0.071 Uiso 1 1 calc R U . . .
C47 C 0.1165(2) 0.8982(3) 0.0357(2) 0.0644(7) Uani 1 1 d . . . . .
H47A H 0.106404 0.925189 0.106031 0.097 Uiso 1 1 calc R U . . .
H47B H 0.049787 0.870955 0.005264 0.097 Uiso 1 1 calc R U . . .
H47C H 0.141345 0.953652 -0.004317 0.097 Uiso 1 1 calc R U . . .
C44 C 0.3746(3) 0.7006(2) 0.1470(2) 0.0768(9) Uani 1 1 d . . . . .
H44A H 0.372473 0.733193 0.216307 0.115 Uiso 1 1 calc R U . . .
H44B H 0.437761 0.658743 0.141294 0.115 Uiso 1 1 calc R U . . .
H44C H 0.312514 0.656671 0.132634 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N5 1.6131(13) . ?
Fe1 N1 1.8664(12) . ?
Fe1 N2 1.8717(12) . ?
Fe1 N4 1.8981(12) . ?
Fe1 N3 1.9013(12) . ?
P1 C38 1.7918(14) . ?
P1 C32 1.7963(14) . ?
P1 C26 1.7974(15) . ?
P1 C20 1.7977(14) . ?
O1 C7 1.2273(18) . ?
O4 C19 1.2247(18) . ?
N1 C19 1.3706(17) . ?
N1 C1 1.3963(18) . ?
N2 C7 1.3665(17) . ?
N2 C6 1.3971(17) . ?
N4 C15 1.3480(19) . ?
N4 C16 1.4832(18) . ?
N3 C11 1.3466(19) . ?
N3 C8 1.4842(18) . ?
O2 C11 1.242(2) . ?
O3 C15 1.2418(19) . ?
O5 N5 1.1667(19) . ?
C6 C5 1.3998(19) . ?
C6 C1 1.4175(19) . ?
O6 C46 1.408(3) . ?
O6 C45 1.454(3) . ?
C26 C31 1.391(2) . ?
C26 C27 1.401(2) . ?
C16 C19 1.533(2) . ?
C16 C18 1.539(2) . ?
C16 C17 1.540(2) . ?
C1 C2 1.4015(19) . ?
C8 C10 1.532(2) . ?
C8 C7 1.5347(19) . ?
C8 C9 1.536(2) . ?
C38 C43 1.3957(19) . ?
C38 C39 1.400(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.401(2) . ?
C43 C42 1.390(2) . ?
C43 H43 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C32 C33 1.394(2) . ?
C32 C37 1.396(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.9500 . ?
C39 C40 1.385(2) . ?
C39 H39 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C2 C3 1.386(2) . ?
C2 H2 0.9500 . ?
C31 C30 1.389(2) . ?
C31 H31 0.9500 . ?
C5 C4 1.386(2) . ?
C5 H5 0.9500 . ?
C12 C13 1.539(2) . ?
C12 C14 1.541(2) . ?
C12 C15 1.545(2) . ?
C12 C11 1.545(2) . ?
C4 C3 1.395(2) . ?
C4 H4 0.9500 . ?
C37 C36 1.390(2) . ?
C37 H37 0.9500 . ?
C3 H3 0.9500 . ?
C40 C41 1.389(2) . ?
C40 H40 0.9500 . ?
C25 C24 1.391(2) . ?
C25 H25 0.9500 . ?
C23 C24 1.382(3) . ?
C23 C22 1.388(3) . ?
C23 H23 0.9500 . ?
C36 C35 1.387(2) . ?
C36 H36 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 C34 1.382(2) . ?
C35 H35 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C34 H34 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 C41 1.382(3) . ?
C42 H42 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C41 H41 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C45 C44 1.485(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.477(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
N5 Fe1 N1 103.94(6) . . ?
N5 Fe1 N2 104.31(6) . . ?
N1 Fe1 N2 81.81(5) . . ?
N5 Fe1 N4 103.87(6) . . ?
N1 Fe1 N4 83.97(5) . . ?
N2 Fe1 N4 150.75(5) . . ?
N5 Fe1 N3 105.17(6) . . ?
N1 Fe1 N3 149.88(5) . . ?
N2 Fe1 N3 83.74(5) . . ?
N4 Fe1 N3 96.35(5) . . ?
C38 P1 C32 108.10(7) . . ?
C38 P1 C26 110.04(7) . . ?
C32 P1 C26 110.50(7) . . ?
C38 P1 C20 110.75(7) . . ?
C32 P1 C20 110.31(7) . . ?
C26 P1 C20 107.16(7) . . ?
C19 N1 C1 126.25(12) . . ?
C19 N1 Fe1 117.32(10) . . ?
C1 N1 Fe1 115.61(9) . . ?
C7 N2 C6 126.18(12) . . ?
C7 N2 Fe1 118.13(9) . . ?
C6 N2 Fe1 115.35(9) . . ?
C15 N4 C16 118.19(12) . . ?
C15 N4 Fe1 125.83(10) . . ?
C16 N4 Fe1 113.77(9) . . ?
C11 N3 C8 118.18(12) . . ?
C11 N3 Fe1 125.23(10) . . ?
C8 N3 Fe1 114.40(9) . . ?
O5 N5 Fe1 172.05(14) . . ?
N2 C6 C5 128.05(13) . . ?
N2 C6 C1 111.59(12) . . ?
C5 C6 C1 120.35(13) . . ?
C46 O6 C45 113.94(19) . . ?
C31 C26 C27 120.13(14) . . ?
C31 C26 P1 121.57(11) . . ?
C27 C26 P1 118.30(11) . . ?
N4 C16 C19 107.86(11) . . ?
N4 C16 C18 112.43(12) . . ?
C19 C16 C18 106.05(12) . . ?
N4 C16 C17 111.39(12) . . ?
C19 C16 C17 107.06(12) . . ?
C18 C16 C17 111.69(12) . . ?
O4 C19 N1 125.03(14) . . ?
O4 C19 C16 122.49(13) . . ?
N1 C19 C16 112.48(12) . . ?
N1 C1 C2 128.26(13) . . ?
N1 C1 C6 111.69(12) . . ?
C2 C1 C6 120.05(13) . . ?
N3 C8 C10 112.50(13) . . ?
N3 C8 C7 107.84(11) . . ?
C10 C8 C7 107.13(12) . . ?
N3 C8 C9 111.42(12) . . ?
C10 C8 C9 111.29(13) . . ?
C7 C8 C9 106.31(12) . . ?
C43 C38 C39 120.43(13) . . ?
C43 C38 P1 121.84(11) . . ?
C39 C38 P1 117.72(11) . . ?
C21 C20 C25 120.19(14) . . ?
C21 C20 P1 121.14(11) . . ?
C25 C20 P1 118.67(12) . . ?
C42 C43 C38 119.32(14) . . ?
C42 C43 H43 120.3 . . ?
C38 C43 H43 120.3 . . ?
O1 C7 N2 125.48(13) . . ?
O1 C7 C8 122.06(12) . . ?
N2 C7 C8 112.46(12) . . ?
C28 C27 C26 119.67(15) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C33 C32 C37 120.40(13) . . ?
C33 C32 P1 120.91(11) . . ?
C37 C32 P1 118.69(11) . . ?
C34 C33 C32 119.39(15) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C40 C39 C38 119.37(14) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C29 C28 C27 120.00(15) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C22 C21 C20 119.53(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C3 C2 C1 118.68(13) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C30 C31 C26 119.46(15) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C4 C5 C6 118.64(13) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C13 C12 C14 108.51(14) . . ?
C13 C12 C15 106.78(13) . . ?
C14 C12 C15 105.74(14) . . ?
C13 C12 C11 106.28(13) . . ?
C14 C12 C11 106.06(13) . . ?
C15 C12 C11 122.89(12) . . ?
C5 C4 C3 121.07(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C36 C37 C32 119.29(14) . . ?
C36 C37 H37 120.4 . . ?
C32 C37 H37 120.4 . . ?
C2 C3 C4 121.14(14) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C39 C40 C41 120.16(15) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C24 C25 C20 119.62(16) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
O2 C11 N3 123.19(15) . . ?
O2 C11 C12 115.91(14) . . ?
N3 C11 C12 120.89(13) . . ?
C24 C23 C22 120.64(15) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C35 C36 C37 120.36(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C35 C36 120.14(15) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C23 C24 C25 120.00(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
O3 C15 N4 123.12(15) . . ?
O3 C15 C12 116.23(14) . . ?
N4 C15 C12 120.65(13) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C34 C33 120.42(15) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C22 C21 120.01(16) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C42 C43 120.26(15) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C28 C29 C30 120.23(15) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.50(16) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C42 C41 C40 120.44(15) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C45 C44 116.3(2) . . ?
O6 C45 H45A 108.2 . . ?
C44 C45 H45A 108.2 . . ?
O6 C45 H45B 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
O6 C46 C47 109.4(2) . . ?
O6 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
O6 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Fe1 N1 C19 84.82(12) . . . . ?
N2 Fe1 N1 C19 -172.38(11) . . . . ?
N4 Fe1 N1 C19 -18.02(11) . . . . ?
N3 Fe1 N1 C19 -110.27(13) . . . . ?
N5 Fe1 N1 C1 -85.47(11) . . . . ?
N2 Fe1 N1 C1 17.33(10) . . . . ?
N4 Fe1 N1 C1 171.70(11) . . . . ?
N3 Fe1 N1 C1 79.44(14) . . . . ?
N5 Fe1 N2 C7 -89.06(11) . . . . ?
N1 Fe1 N2 C7 168.55(11) . . . . ?
N4 Fe1 N2 C7 106.86(13) . . . . ?
N3 Fe1 N2 C7 15.05(11) . . . . ?
N5 Fe1 N2 C6 84.63(11) . . . . ?
N1 Fe1 N2 C6 -17.76(10) . . . . ?
N4 Fe1 N2 C6 -79.45(15) . . . . ?
N3 Fe1 N2 C6 -171.26(11) . . . . ?
N5 Fe1 N4 C15 79.59(14) . . . . ?
N1 Fe1 N4 C15 -177.49(14) . . . . ?
N2 Fe1 N4 C15 -116.30(14) . . . . ?
N3 Fe1 N4 C15 -27.79(14) . . . . ?
N5 Fe1 N4 C16 -83.09(11) . . . . ?
N1 Fe1 N4 C16 19.82(10) . . . . ?
N2 Fe1 N4 C16 81.02(14) . . . . ?
N3 Fe1 N4 C16 169.53(10) . . . . ?
C7 N2 C6 C5 8.9(2) . . . . ?
Fe1 N2 C6 C5 -164.17(13) . . . . ?
C7 N2 C6 C1 -172.12(13) . . . . ?
Fe1 N2 C6 C1 14.78(15) . . . . ?
C38 P1 C26 C31 14.97(14) . . . . ?
C32 P1 C26 C31 -104.33(13) . . . . ?
C20 P1 C26 C31 135.45(12) . . . . ?
C38 P1 C26 C27 -165.58(11) . . . . ?
C32 P1 C26 C27 75.13(13) . . . . ?
C20 P1 C26 C27 -45.09(13) . . . . ?
C15 N4 C16 C19 178.10(13) . . . . ?
Fe1 N4 C16 C19 -17.79(14) . . . . ?
C15 N4 C16 C18 61.54(18) . . . . ?
Fe1 N4 C16 C18 -134.36(11) . . . . ?
C15 N4 C16 C17 -64.70(17) . . . . ?
Fe1 N4 C16 C17 99.41(12) . . . . ?
C1 N1 C19 O4 -0.3(2) . . . . ?
Fe1 N1 C19 O4 -169.39(13) . . . . ?
C1 N1 C19 C16 -179.13(13) . . . . ?
Fe1 N1 C19 C16 11.75(16) . . . . ?
N4 C16 C19 O4 -174.74(14) . . . . ?
C18 C16 C19 O4 -54.09(18) . . . . ?
C17 C16 C19 O4 65.28(18) . . . . ?
N4 C16 C19 N1 4.15(16) . . . . ?
C18 C16 C19 N1 124.81(13) . . . . ?
C17 C16 C19 N1 -115.83(14) . . . . ?
C19 N1 C1 C2 -2.4(2) . . . . ?
Fe1 N1 C1 C2 166.90(13) . . . . ?
C19 N1 C1 C6 177.12(13) . . . . ?
Fe1 N1 C1 C6 -13.60(15) . . . . ?
N2 C6 C1 N1 -0.77(17) . . . . ?
C5 C6 C1 N1 178.27(13) . . . . ?
N2 C6 C1 C2 178.78(13) . . . . ?
C5 C6 C1 C2 -2.2(2) . . . . ?
C11 N3 C8 C10 62.38(18) . . . . ?
Fe1 N3 C8 C10 -101.71(12) . . . . ?
C11 N3 C8 C7 -179.70(13) . . . . ?
Fe1 N3 C8 C7 16.21(14) . . . . ?
C11 N3 C8 C9 -63.40(18) . . . . ?
Fe1 N3 C8 C9 132.52(11) . . . . ?
C32 P1 C38 C43 -129.91(13) . . . . ?
C26 P1 C38 C43 109.34(13) . . . . ?
C20 P1 C38 C43 -8.96(15) . . . . ?
C32 P1 C38 C39 51.23(13) . . . . ?
C26 P1 C38 C39 -69.53(13) . . . . ?
C20 P1 C38 C39 172.18(12) . . . . ?
C38 P1 C20 C21 -97.61(13) . . . . ?
C32 P1 C20 C21 22.02(14) . . . . ?
C26 P1 C20 C21 142.36(12) . . . . ?
C38 P1 C20 C25 81.82(13) . . . . ?
C32 P1 C20 C25 -158.55(12) . . . . ?
C26 P1 C20 C25 -38.21(14) . . . . ?
C39 C38 C43 C42 0.5(2) . . . . ?
P1 C38 C43 C42 -178.37(13) . . . . ?
C6 N2 C7 O1 -1.2(2) . . . . ?
Fe1 N2 C7 O1 171.77(12) . . . . ?
C6 N2 C7 C8 177.98(13) . . . . ?
Fe1 N2 C7 C8 -9.08(16) . . . . ?
N3 C8 C7 O1 174.43(13) . . . . ?
C10 C8 C7 O1 -64.25(18) . . . . ?
C9 C8 C7 O1 54.83(18) . . . . ?
N3 C8 C7 N2 -4.75(16) . . . . ?
C10 C8 C7 N2 116.57(14) . . . . ?
C9 C8 C7 N2 -124.35(13) . . . . ?
C31 C26 C27 C28 -0.4(2) . . . . ?
P1 C26 C27 C28 -179.85(12) . . . . ?
C38 P1 C32 C33 -137.47(12) . . . . ?
C26 P1 C32 C33 -17.01(14) . . . . ?
C20 P1 C32 C33 101.30(13) . . . . ?
C38 P1 C32 C37 42.43(14) . . . . ?
C26 P1 C32 C37 162.89(12) . . . . ?
C20 P1 C32 C37 -78.80(13) . . . . ?
C37 C32 C33 C34 -0.3(2) . . . . ?
P1 C32 C33 C34 179.58(13) . . . . ?
C43 C38 C39 C40 -1.3(2) . . . . ?
P1 C38 C39 C40 177.59(13) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C25 C20 C21 C22 0.4(2) . . . . ?
P1 C20 C21 C22 179.83(12) . . . . ?
N1 C1 C2 C3 -177.78(15) . . . . ?
C6 C1 C2 C3 2.7(2) . . . . ?
C27 C26 C31 C30 0.3(2) . . . . ?
P1 C26 C31 C30 179.72(12) . . . . ?
N2 C6 C5 C4 178.61(14) . . . . ?
C1 C6 C5 C4 -0.3(2) . . . . ?
C6 C5 C4 C3 2.1(2) . . . . ?
C33 C32 C37 C36 -0.2(2) . . . . ?
P1 C32 C37 C36 179.91(13) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C5 C4 C3 C2 -1.5(3) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C21 C20 C25 C24 -0.3(2) . . . . ?
P1 C20 C25 C24 -179.75(12) . . . . ?
C8 N3 C11 O2 1.2(2) . . . . ?
Fe1 N3 C11 O2 163.38(14) . . . . ?
C8 N3 C11 C12 -178.18(13) . . . . ?
Fe1 N3 C11 C12 -16.0(2) . . . . ?
C13 C12 C11 O2 49.5(2) . . . . ?
C14 C12 C11 O2 -65.8(2) . . . . ?
C15 C12 C11 O2 172.69(16) . . . . ?
C13 C12 C11 N3 -131.08(16) . . . . ?
C14 C12 C11 N3 113.57(17) . . . . ?
C15 C12 C11 N3 -7.9(2) . . . . ?
C32 C37 C36 C35 0.4(3) . . . . ?
C37 C36 C35 C34 -0.2(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C20 C25 C24 C23 -0.2(2) . . . . ?
C16 N4 C15 O3 -4.5(2) . . . . ?
Fe1 N4 C15 O3 -166.45(14) . . . . ?
C16 N4 C15 C12 174.90(13) . . . . ?
Fe1 N4 C15 C12 12.9(2) . . . . ?
C13 C12 C15 O3 -48.1(2) . . . . ?
C14 C12 C15 O3 67.33(19) . . . . ?
C11 C12 C15 O3 -171.04(16) . . . . ?
C13 C12 C15 N4 132.50(16) . . . . ?
C14 C12 C15 N4 -112.07(17) . . . . ?
C11 C12 C15 N4 9.6(2) . . . . ?
C36 C35 C34 C33 -0.3(3) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C24 C23 C22 C21 -0.4(3) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C38 C43 C42 C41 1.0(3) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
C28 C29 C30 C31 -0.2(2) . . . . ?
C26 C31 C30 C29 0.0(2) . . . . ?
C43 C42 C41 C40 -1.7(3) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C46 O6 C45 C44 -74.1(3) . . . . ?
C45 O6 C46 C47 -175.2(2) . . . . ?

_refine_diff_density_max         1.554
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pre1
_database_code_depnum_ccdc_archive 'CCDC 1574431'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Fe(III)-nitrito
_chemical_name_common            Fe(III)(NO2)(TAML)
_chemical_melting_point          ?
_chemical_formula_moiety         ' C19 H22 Fe N5 O6, 2(C16 H36 N)'
_chemical_formula_sum            'C51 H94 Fe N7 O6'
_chemical_formula_weight         957.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.404(4)
_cell_length_b                   18.521(4)
_cell_length_c                   17.725(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.745(3)
_cell_angle_gamma                90
_cell_volume                     5892.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48366
_cell_measurement_theta_min      1.580
_cell_measurement_theta_max      25.003

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   0.647
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48366
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.580
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10345
_reflns_number_gt                7108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1843P)²+2.2705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10345
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2745
_refine_ls_wR_factor_gt          0.2515
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001

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 0.26007(3) 0.43523(3) 0.72598(3) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.32546(18) 0.42973(18) 0.65694(18) 0.0215(7) Uani 1 1 d . . . . .
N2 N 0.31972(19) 0.37931(19) 0.8065(2) 0.0272(8) Uani 1 1 d . . . . .
N3 N 0.17969(19) 0.4004(2) 0.7659(2) 0.0311(9) Uani 1 1 d . . . . .
N4 N 0.18533(18) 0.44845(19) 0.63543(19) 0.0250(8) Uani 1 1 d . . . . .
N5 N 0.2270(3) 0.5762(3) 0.7767(4) 0.0816(19) Uani 1 1 d . . . . .
N6 N 0.00582(19) 0.67456(19) 0.6496(2) 0.0260(8) Uani 1 1 d . . . . .
N7 N 0.4418(2) 0.7404(2) 0.9376(2) 0.0358(9) Uani 1 1 d . . . . .
O1 O 0.2765(2) 0.53822(19) 0.7717(2) 0.0419(8) Uani 1 1 d . . . . .
O2 O 0.2440(2) 0.6389(2) 0.8037(3) 0.0782(15) Uani 1 1 d . . . . .
O3 O 0.43711(15) 0.39621(16) 0.62843(16) 0.0283(7) Uani 1 1 d . . . . .
O4 O 0.43143(18) 0.3347(2) 0.87381(19) 0.0454(9) Uani 1 1 d . . . . .
O5 O 0.1490(2) 0.3295(3) 0.8606(3) 0.0709(14) Uani 1 1 d . . . . .
O6 O 0.16473(17) 0.47075(19) 0.50397(17) 0.0398(8) Uani 1 1 d . . . . .
C1 C 0.3981(2) 0.4094(2) 0.6756(2) 0.0235(9) Uani 1 1 d . . . . .
C2 C 0.4360(2) 0.4083(2) 0.7637(2) 0.0273(10) Uani 1 1 d . . . . .
C3 C 0.4490(3) 0.4871(3) 0.7915(3) 0.0333(11) Uani 1 1 d . . . . .
H3A H 0.401257 0.512773 0.782041 0.050 Uiso 1 1 calc R U . . .
H3B H 0.482370 0.510989 0.763196 0.050 Uiso 1 1 calc R U . . .
H3C H 0.471648 0.487764 0.847022 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5134(2) 0.3729(3) 0.7726(3) 0.0394(12) Uani 1 1 d . . . . .
H4A H 0.539769 0.374414 0.827072 0.059 Uiso 1 1 calc R U . . .
H4B H 0.542239 0.399186 0.741179 0.059 Uiso 1 1 calc R U . . .
H4C H 0.507383 0.322531 0.755336 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3933(2) 0.3699(2) 0.8188(2) 0.0304(10) Uani 1 1 d . . . . .
C6 C 0.2786(3) 0.3446(3) 0.8610(3) 0.0363(11) Uani 1 1 d . . . . .
C7 C 0.2990(3) 0.3789(3) 0.9413(3) 0.0525(15) Uani 1 1 d . . . . .
H7A H 0.352955 0.375954 0.961157 0.079 Uiso 1 1 calc R U . . .
H7B H 0.273519 0.353040 0.976232 0.079 Uiso 1 1 calc R U . . .
H7C H 0.283446 0.429604 0.937880 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2892(3) 0.2624(3) 0.8641(3) 0.0495(14) Uani 1 1 d . . . . .
H8A H 0.278742 0.242983 0.811367 0.074 Uiso 1 1 calc R U . . .
H8B H 0.255051 0.240758 0.892948 0.074 Uiso 1 1 calc R U . . .
H8C H 0.340706 0.251004 0.889930 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1948(3) 0.3575(3) 0.8285(3) 0.0417(12) Uani 1 1 d . . . . .
C10 C 0.1081(2) 0.4124(2) 0.7179(3) 0.0329(11) Uani 1 1 d . . . . .
C11 C 0.0390(3) 0.3967(3) 0.7351(4) 0.0459(14) Uani 1 1 d . . . . .
H11 H 0.036582 0.378044 0.784454 0.055 Uiso 1 1 calc R U . . .
C12 C -0.0259(3) 0.4086(3) 0.6796(4) 0.0448(13) Uani 1 1 d . . . . .
H12 H -0.072697 0.397874 0.691162 0.054 Uiso 1 1 calc R U . . .
C13 C -0.0234(3) 0.4356(3) 0.6080(3) 0.0418(13) Uani 1 1 d . . . . .
H13 H -0.068515 0.443572 0.570953 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0456(2) 0.4519(2) 0.5888(3) 0.0334(11) Uani 1 1 d . . . . .
H14 H 0.047382 0.470269 0.539210 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1111(2) 0.4400(2) 0.6451(3) 0.0270(10) Uani 1 1 d . . . . .
C16 C 0.2063(2) 0.4568(2) 0.5672(2) 0.0261(9) Uani 1 1 d . . . . .
C17 C 0.2899(2) 0.4416(2) 0.5734(2) 0.0234(9) Uani 1 1 d . . . . .
C18 C 0.3250(3) 0.5051(2) 0.5411(3) 0.0331(10) Uani 1 1 d . . . . .
H18A H 0.324371 0.547469 0.574078 0.050 Uiso 1 1 calc R U . . .
H18B H 0.296800 0.515697 0.488581 0.050 Uiso 1 1 calc R U . . .
H18C H 0.376610 0.493344 0.539627 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2910(2) 0.3734(2) 0.5239(2) 0.0294(10) Uani 1 1 d . . . . .
H19A H 0.342670 0.361089 0.523108 0.044 Uiso 1 1 calc R U . . .
H19B H 0.263068 0.382536 0.470951 0.044 Uiso 1 1 calc R U . . .
H19C H 0.268114 0.333214 0.546062 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0465(2) 0.6120(2) 0.6532(2) 0.0260(9) Uani 1 1 d . . . . .
H20A H -0.019255 0.575492 0.689499 0.031 Uiso 1 1 calc R U . . .
H20B H -0.059746 0.589312 0.601377 0.031 Uiso 1 1 calc R U . . .
C21 C -0.1184(2) 0.6310(2) 0.6782(3) 0.0310(10) Uani 1 1 d . . . . .
H21A H -0.106565 0.658304 0.727412 0.037 Uiso 1 1 calc R U . . .
H21B H -0.150016 0.661835 0.638488 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1604(2) 0.5621(2) 0.6889(3) 0.0322(10) Uani 1 1 d . . . . .
H22A H -0.172712 0.535646 0.639220 0.039 Uiso 1 1 calc R U . . .
H22B H -0.127625 0.530835 0.727252 0.039 Uiso 1 1 calc R U . . .
C23 C -0.2318(3) 0.5769(3) 0.7161(3) 0.0427(13) Uani 1 1 d . . . . .
H23A H -0.220290 0.605590 0.763685 0.064 Uiso 1 1 calc R U . . .
H23B H -0.254465 0.531061 0.726033 0.064 Uiso 1 1 calc R U . . .
H23C H -0.266536 0.603702 0.675929 0.064 Uiso 1 1 calc R U . . .
C24 C -0.0318(2) 0.7317(2) 0.5926(3) 0.0315(10) Uani 1 1 d . . . . .
H24A H -0.074141 0.751732 0.611857 0.038 Uiso 1 1 calc R U . . .
H24B H 0.004231 0.771502 0.592885 0.038 Uiso 1 1 calc R U . . .
C25 C -0.0606(3) 0.7082(3) 0.5095(3) 0.0348(11) Uani 1 1 d . . . . .
H25A H -0.096360 0.667993 0.507613 0.042 Uiso 1 1 calc R U . . .
H25B H -0.018643 0.690850 0.487709 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0992(3) 0.7720(3) 0.4613(3) 0.0424(12) Uani 1 1 d . . . . .
H26A H -0.140096 0.789862 0.484427 0.051 Uiso 1 1 calc R U . . .
H26B H -0.062876 0.811825 0.463329 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1307(3) 0.7521(3) 0.3773(3) 0.0509(14) Uani 1 1 d . . . . .
H27A H -0.090415 0.735049 0.353832 0.076 Uiso 1 1 calc R U . . .
H27B H -0.154225 0.794631 0.349213 0.076 Uiso 1 1 calc R U . . .
H27C H -0.167915 0.713789 0.374786 0.076 Uiso 1 1 calc R U . . .
C28 C 0.0285(3) 0.7120(3) 0.7277(3) 0.0346(11) Uani 1 1 d . . . . .
H28A H 0.066868 0.748593 0.724330 0.042 Uiso 1 1 calc R U . . .
H28B H -0.015454 0.738106 0.737582 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0586(3) 0.6638(3) 0.7966(3) 0.0432(13) Uani 1 1 d . . . . .
H29A H 0.096745 0.630870 0.784214 0.052 Uiso 1 1 calc R U . . .
H29B H 0.017719 0.633933 0.808089 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0933(4) 0.7093(4) 0.8679(3) 0.0663(19) Uani 1 1 d . . . . .
H30A H 0.135500 0.737421 0.856860 0.080 Uiso 1 1 calc R U . . .
H30B H 0.055703 0.743937 0.878282 0.080 Uiso 1 1 calc R U . . .
C31 C 0.1210(5) 0.6631(5) 0.9397(4) 0.097(3) Uani 1 1 d . . . . .
H31A H 0.078434 0.640516 0.955228 0.145 Uiso 1 1 calc R U . . .
H31B H 0.148004 0.693574 0.981848 0.145 Uiso 1 1 calc R U . . .
H31C H 0.154405 0.625523 0.928056 0.145 Uiso 1 1 calc R U . . .
C32 C 0.0741(2) 0.6421(2) 0.6264(3) 0.0317(10) Uani 1 1 d . . . . .
H32A H 0.092396 0.601409 0.661744 0.038 Uiso 1 1 calc R U . . .
H32B H 0.058201 0.621850 0.573602 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1388(3) 0.6936(3) 0.6273(4) 0.0457(13) Uani 1 1 d . . . . .
H33A H 0.161709 0.707204 0.681271 0.055 Uiso 1 1 calc R U . . .
H33B H 0.120148 0.738080 0.598491 0.055 Uiso 1 1 calc R U . . .
C34 C 0.1970(3) 0.6580(3) 0.5904(4) 0.0560(16) Uani 1 1 d . . . . .
H34A H 0.177127 0.653508 0.533922 0.067 Uiso 1 1 calc R U . . .
H34B H 0.207756 0.608852 0.611839 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2691(4) 0.7019(4) 0.6051(6) 0.092(3) Uani 1 1 d . . . . .
H35A H 0.259279 0.749398 0.580637 0.139 Uiso 1 1 calc R U . . .
H35B H 0.306356 0.676444 0.583182 0.139 Uiso 1 1 calc R U . . .
H35C H 0.287897 0.707949 0.660919 0.139 Uiso 1 1 calc R U . . .
C36 C 0.4568(2) 0.7757(2) 1.0170(3) 0.0313(10) Uani 1 1 d . . . . .
H36A H 0.490618 0.743886 1.053785 0.038 Uiso 1 1 calc R U . . .
H36B H 0.409125 0.778205 1.034124 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4906(2) 0.8511(2) 1.0230(3) 0.0321(10) Uani 1 1 d . . . . .
H37A H 0.453391 0.885870 0.994977 0.039 Uiso 1 1 calc R U . . .
H37B H 0.534013 0.851574 0.998491 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5155(3) 0.8744(3) 1.1079(3) 0.0368(11) Uani 1 1 d . . . . .
H38A H 0.471534 0.875401 1.131578 0.044 Uiso 1 1 calc R U . . .
H38B H 0.550834 0.838187 1.136149 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5524(3) 0.9480(3) 1.1172(3) 0.0374(11) Uani 1 1 d . . . . .
H39A H 0.595305 0.947737 1.092831 0.056 Uiso 1 1 calc R U . . .
H39B H 0.569122 0.959222 1.172298 0.056 Uiso 1 1 calc R U . . .
H39C H 0.516575 0.984642 1.092335 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5156(3) 0.7229(3) 0.9173(3) 0.0400(12) Uani 1 1 d . . . . .
H40A H 0.546577 0.695554 0.960691 0.048 Uiso 1 1 calc R U . . .
H40B H 0.541803 0.768838 0.912409 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5104(4) 0.6797(3) 0.8432(3) 0.0509(14) Uani 1 1 d . . . . .
H41A H 0.490635 0.710824 0.797984 0.061 Uiso 1 1 calc R U . . .
H41B H 0.475416 0.638877 0.842304 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5880(4) 0.6502(3) 0.8379(3) 0.0607(17) Uani 1 1 d . . . . .
H42A H 0.608766 0.621575 0.884902 0.073 Uiso 1 1 calc R U . . .
H42B H 0.582085 0.617422 0.792780 0.073 Uiso 1 1 calc R U . . .
C43 C 0.6419(4) 0.7089(4) 0.8300(5) 0.085(2) Uani 1 1 d . . . . .
H43A H 0.622255 0.736737 0.782876 0.128 Uiso 1 1 calc R U . . .
H43B H 0.689864 0.687473 0.826892 0.128 Uiso 1 1 calc R U . . .
H43C H 0.648890 0.740941 0.875026 0.128 Uiso 1 1 calc R U . . .
C44 C 0.3954(3) 0.6719(3) 0.9379(3) 0.0425(12) Uani 1 1 d . . . . .
H44A H 0.351409 0.684053 0.958988 0.051 Uiso 1 1 calc R U . . .
H44B H 0.376977 0.655908 0.883748 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4356(3) 0.6095(3) 0.9837(3) 0.0417(12) Uani 1 1 d . . . . .
H45A H 0.459236 0.625961 1.036587 0.050 Uiso 1 1 calc R U . . .
H45B H 0.475371 0.591894 0.958788 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3817(3) 0.5481(3) 0.9884(3) 0.0482(13) Uani 1 1 d . . . . .
H46A H 0.354439 0.535616 0.935402 0.058 Uiso 1 1 calc R U . . .
H46B H 0.410549 0.505121 1.010620 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3258(3) 0.5658(3) 1.0366(4) 0.0589(16) Uani 1 1 d . . . . .
H47A H 0.352178 0.577990 1.089298 0.088 Uiso 1 1 calc R U . . .
H47B H 0.293665 0.523817 1.037999 0.088 Uiso 1 1 calc R U . . .
H47C H 0.295289 0.606912 1.013666 0.088 Uiso 1 1 calc R U . . .
C48 C 0.3983(3) 0.7919(3) 0.8764(3) 0.0462(14) Uani 1 1 d . . . . .
H48A H 0.429191 0.835271 0.874223 0.055 Uiso 1 1 calc R U . . .
H48B H 0.390076 0.767907 0.825353 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3233(3) 0.8161(3) 0.8900(4) 0.0651(19) Uani 1 1 d . . . . .
H49A H 0.330366 0.830673 0.944874 0.078 Uiso 0.646(8) 1 calc R U P A 1
H49B H 0.289471 0.773925 0.882025 0.078 Uiso 0.646(8) 1 calc R U P A 1
H49C H 0.328208 0.847947 0.935705 0.078 Uiso 0.354(8) 1 calc R U P A 2
H49D H 0.289998 0.775034 0.894075 0.078 Uiso 0.354(8) 1 calc R U P A 2
C50A C 0.2841(5) 0.8786(5) 0.8394(6) 0.045(2) Uani 0.646(8) 1 d . . P A 1
H50A H 0.238550 0.892890 0.856637 0.054 Uiso 0.646(8) 1 calc R U P A 1
H50B H 0.317636 0.920964 0.844331 0.054 Uiso 0.646(8) 1 calc R U P A 1
C51A C 0.2640(6) 0.8538(6) 0.7561(6) 0.064(2) Uani 0.646(8) 1 d . . P A 1
H51A H 0.309419 0.848820 0.736297 0.096 Uiso 0.646(8) 1 calc R U P A 1
H51B H 0.230994 0.889424 0.724959 0.096 Uiso 0.646(8) 1 calc R U P A 1
H51C H 0.238465 0.807097 0.753025 0.096 Uiso 0.646(8) 1 calc R U P A 1
C50B C 0.2980(11) 0.8595(11) 0.8093(11) 0.045(2) Uani 0.354(8) 1 d . . P A 2
H50C H 0.327173 0.904481 0.809715 0.054 Uiso 0.354(8) 1 calc R U P A 2
H50D H 0.303796 0.829319 0.764915 0.054 Uiso 0.354(8) 1 calc R U P A 2
C51B C 0.2180(10) 0.8755(10) 0.8063(11) 0.064(2) Uani 0.354(8) 1 d . . P A 2
H51D H 0.186725 0.840338 0.772658 0.096 Uiso 0.354(8) 1 calc R U P A 2
H51E H 0.206215 0.924261 0.785634 0.096 Uiso 0.354(8) 1 calc R U P A 2
H51F H 0.208628 0.872536 0.858467 0.096 Uiso 0.354(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 1.885(3) . ?
Fe1 N3 1.889(4) . ?
Fe1 N1 1.899(3) . ?
Fe1 N2 1.903(3) . ?
Fe1 O1 2.068(4) . ?
N1 C1 1.357(5) . ?
N1 C17 1.498(5) . ?
N2 C5 1.334(6) . ?
N2 C6 1.497(6) . ?
N3 C9 1.344(6) . ?
N3 C10 1.419(6) . ?
N4 C16 1.358(5) . ?
N4 C15 1.423(5) . ?
N5 O1 1.169(6) . ?
N5 O2 1.269(7) . ?
N6 C20 1.516(5) . ?
N6 C24 1.520(6) . ?
N6 C28 1.522(6) . ?
N6 C32 1.529(5) . ?
N7 C40 1.515(6) . ?
N7 C36 1.522(6) . ?
N7 C44 1.531(6) . ?
N7 C48 1.532(6) . ?
O3 C1 1.241(5) . ?
O4 C5 1.252(5) . ?
O5 C9 1.231(6) . ?
O6 C16 1.237(5) . ?
C1 C2 1.563(6) . ?
C2 C3 1.544(6) . ?
C2 C4 1.545(6) . ?
C2 C5 1.554(6) . ?
C6 C7 1.527(7) . ?
C6 C8 1.534(7) . ?
C6 C9 1.540(7) . ?
C10 C15 1.400(7) . ?
C10 C11 1.404(6) . ?
C11 C12 1.387(7) . ?
C12 C13 1.373(8) . ?
C13 C14 1.417(7) . ?
C14 C15 1.402(6) . ?
C16 C17 1.544(6) . ?
C17 C18 1.513(6) . ?
C17 C19 1.541(6) . ?
C20 C21 1.528(6) . ?
C21 C22 1.524(6) . ?
C22 C23 1.520(7) . ?
C24 C25 1.515(6) . ?
C25 C26 1.538(6) . ?
C26 C27 1.519(7) . ?
C28 C29 1.517(7) . ?
C29 C30 1.536(7) . ?
C30 C31 1.524(9) . ?
C32 C33 1.523(6) . ?
C33 C34 1.523(7) . ?
C34 C35 1.528(8) . ?
C36 C37 1.524(6) . ?
C37 C38 1.535(7) . ?
C38 C39 1.516(7) . ?
C40 C41 1.523(7) . ?
C41 C42 1.552(9) . ?
C42 C43 1.500(9) . ?
C44 C45 1.509(7) . ?
C45 C46 1.523(7) . ?
C46 C47 1.509(8) . ?
C48 C49 1.518(9) . ?
C49 C50A 1.543(11) . ?
C49 C50B 1.62(2) . ?
C50A C51A 1.512(14) . ?
C50B C51B 1.49(3) . ?

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
N4 Fe1 N3 83.01(15) . . ?
N4 Fe1 N1 84.57(14) . . ?
N3 Fe1 N1 152.01(16) . . ?
N4 Fe1 N2 154.26(15) . . ?
N3 Fe1 N2 84.45(15) . . ?
N1 Fe1 N2 96.39(15) . . ?
N4 Fe1 O1 103.28(15) . . ?
N3 Fe1 O1 103.13(15) . . ?
N1 Fe1 O1 104.10(14) . . ?
N2 Fe1 O1 101.42(15) . . ?
C1 N1 C17 118.3(3) . . ?
C1 N1 Fe1 126.0(3) . . ?
C17 N1 Fe1 115.4(2) . . ?
C5 N2 C6 118.5(3) . . ?
C5 N2 Fe1 126.2(3) . . ?
C6 N2 Fe1 115.3(3) . . ?
C9 N3 C10 125.8(4) . . ?
C9 N3 Fe1 118.3(3) . . ?
C10 N3 Fe1 115.0(3) . . ?
C16 N4 C15 126.1(3) . . ?
C16 N4 Fe1 118.4(3) . . ?
C15 N4 Fe1 115.0(3) . . ?
O1 N5 O2 116.6(5) . . ?
C20 N6 C24 111.1(3) . . ?
C20 N6 C28 111.0(3) . . ?
C24 N6 C28 106.3(3) . . ?
C20 N6 C32 106.1(3) . . ?
C24 N6 C32 112.1(3) . . ?
C28 N6 C32 110.3(3) . . ?
C40 N7 C36 108.9(3) . . ?
C40 N7 C44 110.8(4) . . ?
C36 N7 C44 109.9(4) . . ?
C40 N7 C48 108.8(4) . . ?
C36 N7 C48 110.3(4) . . ?
C44 N7 C48 108.3(3) . . ?
N5 O1 Fe1 122.4(4) . . ?
O3 C1 N1 125.1(4) . . ?
O3 C1 C2 118.2(3) . . ?
N1 C1 C2 116.5(4) . . ?
C3 C2 C4 107.1(4) . . ?
C3 C2 C5 107.2(3) . . ?
C4 C2 C5 108.9(4) . . ?
C3 C2 C1 108.0(4) . . ?
C4 C2 C1 107.8(3) . . ?
C5 C2 C1 117.2(3) . . ?
O4 C5 N2 124.7(4) . . ?
O4 C5 C2 117.0(4) . . ?
N2 C5 C2 118.2(4) . . ?
N2 C6 C7 111.6(4) . . ?
N2 C6 C8 111.8(4) . . ?
C7 C6 C8 112.1(4) . . ?
N2 C6 C9 107.4(3) . . ?
C7 C6 C9 107.6(4) . . ?
C8 C6 C9 106.1(4) . . ?
O5 C9 N3 126.3(4) . . ?
O5 C9 C6 119.6(4) . . ?
N3 C9 C6 114.1(4) . . ?
C15 C10 C11 119.8(4) . . ?
C15 C10 N3 113.0(4) . . ?
C11 C10 N3 127.1(4) . . ?
C12 C11 C10 119.5(5) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 C14 120.9(5) . . ?
C15 C14 C13 118.0(5) . . ?
C10 C15 C14 120.8(4) . . ?
C10 C15 N4 112.6(4) . . ?
C14 C15 N4 126.5(4) . . ?
O6 C16 N4 126.1(4) . . ?
O6 C16 C17 120.7(4) . . ?
N4 C16 C17 113.0(3) . . ?
N1 C17 C18 111.0(3) . . ?
N1 C17 C19 112.6(3) . . ?
C18 C17 C19 111.2(4) . . ?
N1 C17 C16 107.9(3) . . ?
C18 C17 C16 109.5(3) . . ?
C19 C17 C16 104.3(3) . . ?
N6 C20 C21 115.8(3) . . ?
C22 C21 C20 109.8(4) . . ?
C23 C22 C21 112.7(4) . . ?
C25 C24 N6 117.2(4) . . ?
C24 C25 C26 109.8(4) . . ?
C27 C26 C25 112.8(4) . . ?
C29 C28 N6 116.2(4) . . ?
C28 C29 C30 110.5(5) . . ?
C31 C30 C29 112.3(6) . . ?
C33 C32 N6 115.9(4) . . ?
C32 C33 C34 110.3(4) . . ?
C33 C34 C35 111.3(5) . . ?
N7 C36 C37 116.5(4) . . ?
C36 C37 C38 110.8(4) . . ?
C39 C38 C37 112.8(4) . . ?
N7 C40 C41 115.3(4) . . ?
C40 C41 C42 110.7(5) . . ?
C43 C42 C41 112.8(5) . . ?
C45 C44 N7 115.4(4) . . ?
C44 C45 C46 110.6(4) . . ?
C47 C46 C45 113.8(5) . . ?
C49 C48 N7 115.1(4) . . ?
C48 C49 C50A 117.0(6) . . ?
C48 C49 C50B 95.8(8) . . ?
C51A C50A C49 108.8(8) . . ?
C51B C50B C49 102.8(15) . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.129



_chemical_properties_physical    Photo-sensitive
