# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_7949
_database_code_depnum_ccdc_archive 'CCDC 2338645'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Fe N6 O2,6[H2O]'
_chemical_formula_sum            'C50 H48 Fe N6 O8'
_chemical_formula_weight         916.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONFeCl
_chemical_oxdiff_usercomment     CHONFeCl
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.7568(8)
_cell_length_b                   15.7568(8)
_cell_length_c                   38.012(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9437.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      25.6430
_cell_measurement_theta_min      3.9710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            12828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  60.00   1.00    9.59    --  -10.83  38.00 120.00   29
  2  ω    -34.00  17.00   1.00    9.59    --  -10.83  77.00 120.00   51
  3  ω    -31.00  -2.00   1.00    9.59    --  -10.83  38.00 120.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295411000
_diffrn_orient_matrix_UB_12      -0.0198251000
_diffrn_orient_matrix_UB_13      0.0114342000
_diffrn_orient_matrix_UB_21      -0.0255066000
_diffrn_orient_matrix_UB_22      -0.0370570000
_diffrn_orient_matrix_UB_23      0.0003420000
_diffrn_orient_matrix_UB_31      0.0223304000
_diffrn_orient_matrix_UB_32      -0.0162917000
_diffrn_orient_matrix_UB_33      -0.0147381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2887
_reflns_number_total             5614
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²+13.5962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.3004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00C,H00D), C00S(H00E,H00F,H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe01 Fe 1.000000 0.250000 0.22866(2) 0.0475(3) Uani 1 2 d S T P . .
O002 O 0.9455(2) 0.3362(3) 0.26379(8) 0.0624(10) Uani 1 1 d . . . . .
N003 N 1.0881(2) 0.3470(3) 0.23514(10) 0.0530(10) Uani 1 1 d . . . . .
N004 N 1.0680(3) 0.4150(3) 0.25656(10) 0.0569(11) Uani 1 1 d . . . . .
N005 N 1.1075(2) 0.2202(3) 0.19237(9) 0.0498(10) Uani 1 1 d . . . . .
C006 C 0.8669(3) 0.4913(3) 0.38424(11) 0.0553(13) Uani 1 1 d . . . . .
C007 C 0.9570(3) 0.4676(4) 0.29398(12) 0.0565(13) Uani 1 1 d . . . . .
C008 C 0.9912(3) 0.4001(4) 0.26956(12) 0.0542(13) Uani 1 1 d . . . . .
C009 C 0.8954(3) 0.5109(3) 0.34982(12) 0.0542(12) Uani 1 1 d . . . . .
C00A C 1.1642(3) 0.3409(3) 0.22306(12) 0.0524(12) Uani 1 1 d . . . . .
C00B C 0.9362(3) 0.3628(3) 0.34248(14) 0.0607(13) Uani 1 1 d . . . . .
H00B H 0.959995 0.319524 0.328623 0.073 Uiso 1 1 calc R U . . .
C00C C 0.9291(3) 0.4467(3) 0.32768(12) 0.0498(11) Uani 1 1 d . . . . .
C00D C 1.1773(3) 0.2661(3) 0.20042(12) 0.0547(12) Uani 1 1 d . . . . .
C00E C 0.8739(3) 0.4076(4) 0.39699(14) 0.0630(14) Uani 1 1 d . . . . .
C00F C 0.8319(4) 0.5568(4) 0.40553(14) 0.0680(15) Uani 1 1 d . . . . .
C00G C 0.9516(4) 0.5500(4) 0.28288(12) 0.0657(15) Uani 1 1 d . . . . .
H00G H 0.972253 0.564101 0.260432 0.079 Uiso 1 1 calc R U . . .
C00H C 1.1152(4) 0.1528(4) 0.17076(15) 0.0641(14) Uani 1 1 d . . . . .
C00I C 0.8879(4) 0.5953(4) 0.33694(13) 0.0675(15) Uani 1 1 d . . . . .
C00J C 0.9106(4) 0.3440(4) 0.37496(15) 0.0694(15) Uani 1 1 d . . . . .
H00J H 0.916666 0.288328 0.383456 0.083 Uiso 1 1 calc R U . . .
C00K C 0.8127(4) 0.4525(5) 0.45254(15) 0.0837(19) Uani 1 1 d . . . . .
H00K H 0.795522 0.439533 0.475606 0.100 Uiso 1 1 calc R U . . .
C00L C 1.0372(4) 0.1054(4) 0.16264(18) 0.0863(19) Uani 1 1 d . . . . .
H00A H 1.014000 0.081649 0.184134 0.129 Uiso 1 1 calc R U . . .
H00C H 1.050116 0.059910 0.146304 0.129 Uiso 1 1 calc R U . . .
H00D H 0.995907 0.143400 0.152118 0.129 Uiso 1 1 calc R U . . .
C00M C 0.9166(4) 0.6134(4) 0.30357(18) 0.0842(18) Uani 1 1 d . . . . .
H00M H 0.912471 0.668956 0.294778 0.101 Uiso 1 1 calc R U . . .
C00N C 1.2575(4) 0.2428(4) 0.18817(17) 0.0742(16) Uani 1 1 d . . . . .
H00N H 1.305569 0.275060 0.194155 0.089 Uiso 1 1 calc R U . . .
C00O C 1.1934(4) 0.1296(4) 0.15805(19) 0.0853(19) Uani 1 1 d . . . . .
H00O H 1.197972 0.083221 0.142609 0.102 Uiso 1 1 calc R U . . .
C00P C 0.8050(4) 0.5342(4) 0.44011(15) 0.0797(18) Uani 1 1 d . . . . .
H00P H 0.781426 0.576043 0.454761 0.096 Uiso 1 1 calc R U . . .
C00Q C 0.8517(5) 0.6580(4) 0.36000(17) 0.087(2) Uani 1 1 d . . . . .
H00Q H 0.844939 0.713642 0.351567 0.104 Uiso 1 1 calc R U . . .
C00R C 0.8456(4) 0.3894(4) 0.43115(16) 0.0810(17) Uani 1 1 d . . . . .
H00R H 0.849095 0.333505 0.439664 0.097 Uiso 1 1 calc R U . . .
C00S C 1.2353(4) 0.4010(4) 0.23045(18) 0.0823(19) Uani 1 1 d . . . . .
H00E H 1.214914 0.446937 0.245171 0.123 Uiso 1 1 calc R U . . .
H00F H 1.256606 0.423884 0.208476 0.123 Uiso 1 1 calc R U . . .
H00H H 1.280597 0.371103 0.242518 0.123 Uiso 1 1 calc R U . . .
C00T C 0.8275(5) 0.6406(4) 0.39282(15) 0.087(2) Uani 1 1 d . . . . .
H00T H 0.807430 0.684288 0.407462 0.104 Uiso 1 1 calc R U . . .
C00V C 1.2651(5) 0.1736(5) 0.1677(2) 0.094(2) Uani 1 1 d . . . . .
H00V H 1.318869 0.155454 0.160036 0.113 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
Fe01 O002 2.090(3) 6_654 ?
Fe01 O002 2.090(3) . ?
Fe01 N003 2.079(4) 6_654 ?
Fe01 N003 2.079(4) . ?
Fe01 N005 2.235(4) . ?
Fe01 N005 2.235(4) 6_654 ?
O002 C008 1.257(6) . ?
N003 N004 1.382(6) . ?
N003 C00A 1.289(6) . ?
N004 C008 1.328(6) . ?
N005 C00D 1.351(6) . ?
N005 C00H 1.349(6) . ?
C006 C009 1.417(7) . ?
C006 C00E 1.410(7) . ?
C006 C00F 1.422(7) . ?
C007 C008 1.510(7) . ?
C007 C00C 1.393(7) . ?
C007 C00G 1.369(8) . ?
C009 C00C 1.418(6) . ?
C009 C00I 1.423(7) . ?
C00A C00D 1.474(7) . ?
C00A C00S 1.493(7) . ?
C00B H00B 0.9400 . ?
C00B C00C 1.441(7) . ?
C00B C00J 1.333(7) . ?
C00D C00N 1.396(7) . ?
C00E C00J 1.428(8) . ?
C00E C00R 1.402(8) . ?
C00F C00P 1.426(8) . ?
C00F C00T 1.408(9) . ?
C00G H00G 0.9400 . ?
C00G C00M 1.385(8) . ?
C00H C00L 1.471(8) . ?
C00H C00O 1.373(8) . ?
C00I C00M 1.377(8) . ?
C00I C00Q 1.438(8) . ?
C00J H00J 0.9400 . ?
C00K H00K 0.9400 . ?
C00K C00P 1.376(9) . ?
C00K C00R 1.386(9) . ?
C00L H00A 0.9700 . ?
C00L H00C 0.9700 . ?
C00L H00D 0.9700 . ?
C00M H00M 0.9400 . ?
C00N H00N 0.9400 . ?
C00N C00V 1.346(9) . ?
C00O H00O 0.9400 . ?
C00O C00V 1.375(10) . ?
C00P H00P 0.9400 . ?
C00Q H00Q 0.9400 . ?
C00Q C00T 1.333(9) . ?
C00R H00R 0.9400 . ?
C00S H00E 0.9700 . ?
C00S H00F 0.9700 . ?
C00S H00H 0.9700 . ?
C00T H00T 0.9400 . ?
C00V H00V 0.9400 . ?

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
O002 Fe01 O002 100.6(2) . 6_654 ?
O002 Fe01 N005 86.92(14) 6_654 . ?
O002 Fe01 N005 147.42(14) . . ?
O002 Fe01 N005 86.92(14) . 6_654 ?
O002 Fe01 N005 147.42(14) 6_654 6_654 ?
N003 Fe01 O002 73.78(14) 6_654 6_654 ?
N003 Fe01 O002 73.78(14) . . ?
N003 Fe01 O002 97.35(15) 6_654 . ?
N003 Fe01 O002 97.35(15) . 6_654 ?
N003 Fe01 N003 166.4(2) . 6_654 ?
N003 Fe01 N005 115.14(15) . 6_654 ?
N003 Fe01 N005 115.14(15) 6_654 . ?
N003 Fe01 N005 73.83(15) . . ?
N003 Fe01 N005 73.83(15) 6_654 6_654 ?
N005 Fe01 N005 103.77(19) . 6_654 ?
C008 O002 Fe01 113.3(3) . . ?
N004 N003 Fe01 119.1(3) . . ?
C00A N003 Fe01 121.6(4) . . ?
C00A N003 N004 118.8(4) . . ?
C008 N004 N003 106.9(4) . . ?
C00D N005 Fe01 111.4(3) . . ?
C00H N005 Fe01 127.5(3) . . ?
C00H N005 C00D 119.1(4) . . ?
C009 C006 C00F 119.4(5) . . ?
C00E C006 C009 119.7(4) . . ?
C00E C006 C00F 120.9(5) . . ?
C00C C007 C008 120.8(5) . . ?
C00G C007 C008 120.0(5) . . ?
C00G C007 C00C 119.2(4) . . ?
O002 C008 N004 126.8(4) . . ?
O002 C008 C007 117.8(4) . . ?
N004 C008 C007 115.4(4) . . ?
C006 C009 C00C 120.8(5) . . ?
C006 C009 C00I 119.6(4) . . ?
C00C C009 C00I 119.6(5) . . ?
N003 C00A C00D 113.5(4) . . ?
N003 C00A C00S 125.7(5) . . ?
C00D C00A C00S 120.8(4) . . ?
C00C C00B H00B 118.6 . . ?
C00J C00B H00B 118.6 . . ?
C00J C00B C00C 122.8(5) . . ?
C007 C00C C009 119.7(5) . . ?
C007 C00C C00B 123.4(4) . . ?
C009 C00C C00B 116.8(4) . . ?
N005 C00D C00A 116.5(4) . . ?
N005 C00D C00N 121.4(5) . . ?
C00N C00D C00A 122.1(5) . . ?
C006 C00E C00J 119.1(5) . . ?
C00R C00E C006 119.0(5) . . ?
C00R C00E C00J 121.9(6) . . ?
C006 C00F C00P 117.3(6) . . ?
C00T C00F C006 120.3(5) . . ?
C00T C00F C00P 122.4(5) . . ?
C007 C00G H00G 118.9 . . ?
C007 C00G C00M 122.3(5) . . ?
C00M C00G H00G 118.9 . . ?
N005 C00H C00L 116.9(5) . . ?
N005 C00H C00O 120.3(6) . . ?
C00O C00H C00L 122.8(6) . . ?
C009 C00I C00Q 117.8(5) . . ?
C00M C00I C009 118.9(5) . . ?
C00M C00I C00Q 123.4(6) . . ?
C00B C00J C00E 120.7(5) . . ?
C00B C00J H00J 119.7 . . ?
C00E C00J H00J 119.7 . . ?
C00P C00K H00K 119.9 . . ?
C00P C00K C00R 120.2(6) . . ?
C00R C00K H00K 119.9 . . ?
C00H C00L H00A 109.5 . . ?
C00H C00L H00C 109.5 . . ?
C00H C00L H00D 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00C C00L H00D 109.5 . . ?
C00G C00M H00M 119.8 . . ?
C00I C00M C00G 120.3(6) . . ?
C00I C00M H00M 119.8 . . ?
C00D C00N H00N 120.4 . . ?
C00V C00N C00D 119.1(6) . . ?
C00V C00N H00N 120.4 . . ?
C00H C00O H00O 119.7 . . ?
C00H C00O C00V 120.7(6) . . ?
C00V C00O H00O 119.7 . . ?
C00F C00P H00P 119.2 . . ?
C00K C00P C00F 121.6(5) . . ?
C00K C00P H00P 119.2 . . ?
C00I C00Q H00Q 118.6 . . ?
C00T C00Q C00I 122.9(6) . . ?
C00T C00Q H00Q 118.6 . . ?
C00E C00R H00R 119.5 . . ?
C00K C00R C00E 121.0(6) . . ?
C00K C00R H00R 119.5 . . ?
C00A C00S H00E 109.5 . . ?
C00A C00S H00F 109.5 . . ?
C00A C00S H00H 109.5 . . ?
H00E C00S H00F 109.5 . . ?
H00E C00S H00H 109.5 . . ?
H00F C00S H00H 109.5 . . ?
C00F C00T H00T 120.0 . . ?
C00Q C00T C00F 120.0(5) . . ?
C00Q C00T H00T 120.0 . . ?
C00N C00V C00O 119.3(6) . . ?
C00N C00V H00V 120.3 . . ?
C00O C00V H00V 120.3 . . ?

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
Fe01 O002 C008 N004 -1.9(7) . . . . ?
Fe01 O002 C008 C007 178.7(3) . . . . ?
Fe01 N003 N004 C008 1.3(5) . . . . ?
Fe01 N003 C00A C00D 8.5(6) . . . . ?
Fe01 N003 C00A C00S -171.0(4) . . . . ?
Fe01 N005 C00D C00A -16.9(5) . . . . ?
Fe01 N005 C00D C00N 162.4(4) . . . . ?
Fe01 N005 C00H C00L 17.7(7) . . . . ?
Fe01 N005 C00H C00O -160.7(5) . . . . ?
N003 N004 C008 O002 0.5(7) . . . . ?
N003 N004 C008 C007 179.9(4) . . . . ?
N003 C00A C00D N005 6.9(6) . . . . ?
N003 C00A C00D C00N -172.4(5) . . . . ?
N004 N003 C00A C00D -179.6(4) . . . . ?
N004 N003 C00A C00S 0.8(8) . . . . ?
N005 C00D C00N C00V 0.6(9) . . . . ?
N005 C00H C00O C00V 1.3(10) . . . . ?
C006 C009 C00C C007 -179.8(5) . . . . ?
C006 C009 C00C C00B -2.7(7) . . . . ?
C006 C009 C00I C00M 179.4(5) . . . . ?
C006 C009 C00I C00Q 0.5(8) . . . . ?
C006 C00E C00J C00B -1.4(9) . . . . ?
C006 C00E C00R C00K -1.2(10) . . . . ?
C006 C00F C00P C00K 0.2(9) . . . . ?
C006 C00F C00T C00Q 3.8(10) . . . . ?
C007 C00G C00M C00I 1.8(10) . . . . ?
C008 C007 C00C C009 -178.5(4) . . . . ?
C008 C007 C00C C00B 4.6(7) . . . . ?
C008 C007 C00G C00M 176.6(5) . . . . ?
C009 C006 C00E C00J 0.6(8) . . . . ?
C009 C006 C00E C00R 179.8(5) . . . . ?
C009 C006 C00F C00P -179.3(5) . . . . ?
C009 C006 C00F C00T -1.5(8) . . . . ?
C009 C00I C00M C00G 0.5(10) . . . . ?
C009 C00I C00Q C00T 1.8(11) . . . . ?
C00A N003 N004 C008 -170.9(4) . . . . ?
C00A C00D C00N C00V 179.8(5) . . . . ?
C00C C007 C008 O002 53.9(6) . . . . ?
C00C C007 C008 N004 -125.6(5) . . . . ?
C00C C007 C00G C00M -2.2(8) . . . . ?
C00C C009 C00I C00M -2.4(8) . . . . ?
C00C C009 C00I C00Q 178.7(5) . . . . ?
C00C C00B C00J C00E 0.1(9) . . . . ?
C00D N005 C00H C00L -179.5(5) . . . . ?
C00D N005 C00H C00O 2.1(8) . . . . ?
C00D C00N C00V C00O 2.8(10) . . . . ?
C00E C006 C009 C00C 1.5(7) . . . . ?
C00E C006 C009 C00I 179.7(5) . . . . ?
C00E C006 C00F C00P 0.4(8) . . . . ?
C00E C006 C00F C00T 178.2(6) . . . . ?
C00F C006 C009 C00C -178.8(5) . . . . ?
C00F C006 C009 C00I -0.6(8) . . . . ?
C00F C006 C00E C00J -179.1(5) . . . . ?
C00F C006 C00E C00R 0.1(8) . . . . ?
C00G C007 C008 O002 -124.8(6) . . . . ?
C00G C007 C008 N004 55.7(6) . . . . ?
C00G C007 C00C C009 0.2(7) . . . . ?
C00G C007 C00C C00B -176.6(5) . . . . ?
C00H N005 C00D C00A 177.7(4) . . . . ?
C00H N005 C00D C00N -3.0(7) . . . . ?
C00H C00O C00V C00N -3.8(10) . . . . ?
C00I C009 C00C C007 2.0(7) . . . . ?
C00I C009 C00C C00B 179.1(5) . . . . ?
C00I C00Q C00T C00F -3.9(12) . . . . ?
C00J C00B C00C C007 178.9(5) . . . . ?
C00J C00B C00C C009 1.9(8) . . . . ?
C00J C00E C00R C00K 178.0(6) . . . . ?
C00L C00H C00O C00V -177.0(6) . . . . ?
C00M C00I C00Q C00T -177.0(7) . . . . ?
C00P C00F C00T C00Q -178.5(7) . . . . ?
C00P C00K C00R C00E 1.8(11) . . . . ?
C00Q C00I C00M C00G 179.3(6) . . . . ?
C00R C00E C00J C00B 179.4(6) . . . . ?
C00R C00K C00P C00F -1.3(11) . . . . ?
C00S C00A C00D N005 -173.6(5) . . . . ?
C00S C00A C00D C00N 7.2(8) . . . . ?
C00T C00F C00P C00K -177.6(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 477 electrons were 
found in a volume of 2298Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
6[H2O] per Formula Unit 
which account for 480 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.921 -0.250 0.250 574.5 119.1 '12 H2O'
2 0.000 -0.548 0.500 574.5 119.1 '12 H2O'
3 -0.945 0.250 0.750 574.5 119.1 '12 H2O'
4 0.500 -0.428 0.000 574.5 119.1 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_exp_7956
_database_code_depnum_ccdc_archive 'CCDC 2338646'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Fe N6 O2,6[H2O]'
_chemical_formula_sum            'C50 H48 Fe N6 O8'
_chemical_formula_weight         916.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONFeCl
_chemical_oxdiff_usercomment     CHONFeCl
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.6690(6)
_cell_length_b                   15.6690(6)
_cell_length_c                   37.8269(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9287.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7273
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      25.7420
_cell_measurement_theta_min      3.9310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            13614
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.422
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   1.00    7.42    --  -10.68  77.00 -90.00   25
  2  ω     -2.00  84.00   1.00    7.42    --   11.22  38.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169618000
_diffrn_orient_matrix_UB_12      0.0411277000
_diffrn_orient_matrix_UB_13      0.0035004000
_diffrn_orient_matrix_UB_21      0.0402274000
_diffrn_orient_matrix_UB_22      0.0184842000
_diffrn_orient_matrix_UB_23      -0.0039015000
_diffrn_orient_matrix_UB_31      -0.0119319000
_diffrn_orient_matrix_UB_32      0.0039383000
_diffrn_orient_matrix_UB_33      -0.0180102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3424
_reflns_number_total             5536
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+65.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.750000 0.52190(2) 0.0366(3) Uani 1 2 d S T P . .
N1 N 0.5308(2) 0.8572(2) 0.55808(9) 0.0414(9) Uani 1 1 d . . . . .
N2 N 0.4030(3) 0.8382(2) 0.51543(9) 0.0409(9) Uani 1 1 d . . . . .
N3 N 0.3350(3) 0.8179(2) 0.49377(10) 0.0468(10) Uani 1 1 d . . . . .
O1 O 0.4152(2) 0.69424(19) 0.48628(8) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.6458(4) 0.7851(4) 0.58788(16) 0.0693(16) Uani 1 1 d . . . . .
H1A H 0.693693 0.798790 0.603557 0.104 Uiso 1 1 calc R U . . .
H1B H 0.607557 0.744693 0.599729 0.104 Uiso 1 1 calc R U . . .
H1C H 0.667606 0.759381 0.566052 0.104 Uiso 1 1 calc R U . . .
C2 C 0.5977(3) 0.8652(4) 0.57917(15) 0.0565(13) Uani 1 1 d . . . . .
C3 C 0.6236(4) 0.9451(4) 0.59190(18) 0.0720(17) Uani 1 1 d . . . . .
H3 H 0.671805 0.949617 0.607039 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5790(4) 1.0167(4) 0.58238(18) 0.0773(19) Uani 1 1 d . . . . .
H4 H 0.597237 1.071465 0.590127 0.093 Uiso 1 1 calc R U . . .
C5 C 0.5081(4) 1.0087(3) 0.56166(15) 0.0620(15) Uani 1 1 d . . . . .
H5 H 0.475499 1.057544 0.555417 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4844(3) 0.9287(3) 0.54990(12) 0.0458(11) Uani 1 1 d . . . . .
C7 C 0.4093(3) 0.9150(3) 0.52759(12) 0.0463(11) Uani 1 1 d . . . . .
C8 C 0.3493(4) 0.9863(3) 0.52025(17) 0.0696(17) Uani 1 1 d . . . . .
H8A H 0.368548 1.037710 0.532635 0.104 Uiso 1 1 calc R U . . .
H8B H 0.347574 0.997312 0.494762 0.104 Uiso 1 1 calc R U . . .
H8C H 0.292053 0.970766 0.528526 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3499(3) 0.7408(3) 0.48042(11) 0.0438(11) Uani 1 1 d . . . . .
C10 C 0.2826(3) 0.7062(3) 0.45629(12) 0.0446(11) Uani 1 1 d . . . . .
C11 C 0.1998(4) 0.7009(3) 0.46740(13) 0.0545(13) Uani 1 1 d . . . . .
H11 H 0.185561 0.721232 0.490315 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1362(4) 0.6670(4) 0.44650(14) 0.0623(15) Uani 1 1 d . . . . .
H12 H 0.079481 0.663718 0.455266 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1545(3) 0.6377(3) 0.41279(13) 0.0535(13) Uani 1 1 d . . . . .
C14 C 0.0910(4) 0.6034(4) 0.38951(15) 0.0682(16) Uani 1 1 d . . . . .
H14 H 0.033737 0.599096 0.397621 0.082 Uiso 1 1 calc R U . . .
C15 C 0.1097(4) 0.5771(4) 0.35651(13) 0.0639(16) Uani 1 1 d . . . . .
H15 H 0.065797 0.554544 0.341945 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1943(3) 0.5827(3) 0.34319(12) 0.0510(12) Uani 1 1 d . . . . .
C17 C 0.2152(4) 0.5557(4) 0.30917(14) 0.0635(15) Uani 1 1 d . . . . .
H17 H 0.172254 0.531994 0.294425 0.076 Uiso 1 1 calc R U . . .
C18 C 0.2976(4) 0.5629(4) 0.29665(14) 0.0676(16) Uani 1 1 d . . . . .
H18 H 0.310461 0.545372 0.273213 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3614(4) 0.5955(4) 0.31786(15) 0.0654(15) Uani 1 1 d . . . . .
H19 H 0.418157 0.598695 0.309120 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3433(3) 0.6240(3) 0.35216(14) 0.0515(12) Uani 1 1 d . . . . .
C21 C 0.4068(4) 0.6607(4) 0.37411(16) 0.0608(14) Uani 1 1 d . . . . .
H21 H 0.463152 0.667448 0.365275 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3885(3) 0.6863(3) 0.40736(13) 0.0491(12) Uani 1 1 d . . . . .
H22 H 0.432711 0.710188 0.421430 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3042(3) 0.6787(3) 0.42214(11) 0.0406(10) Uani 1 1 d . . . . .
C24 C 0.2395(3) 0.6443(3) 0.39981(11) 0.0424(10) Uani 1 1 d . . . . .
C25 C 0.2591(3) 0.6170(3) 0.36524(11) 0.0421(10) Uani 1 1 d . . . . .


_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 N1 2.220(4) . ?
Fe1 N1 2.220(4) 6_564 ?
Fe1 N2 2.069(4) . ?
Fe1 N2 2.069(4) 6_564 ?
Fe1 O1 2.084(3) 6_564 ?
Fe1 O1 2.084(3) . ?
N1 C2 1.324(6) . ?
N1 C6 1.371(6) . ?
N2 N3 1.380(5) . ?
N2 C7 1.292(6) . ?
N3 C9 1.330(6) . ?
O1 C9 1.277(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.501(8) . ?
C2 C3 1.402(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(7) . ?
C6 C7 1.463(7) . ?
C7 C8 1.487(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.496(6) . ?
C10 C11 1.367(7) . ?
C10 C23 1.403(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C13 C14 1.433(7) . ?
C13 C24 1.423(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.347(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(8) . ?
C16 C17 1.393(7) . ?
C16 C25 1.420(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(7) . ?
C20 C21 1.418(7) . ?
C20 C25 1.413(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.351(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.440(7) . ?
C23 C24 1.425(6) . ?
C24 C25 1.410(6) . ?

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
N1 Fe1 N1 103.86(19) . 6_564 ?
N2 Fe1 N1 114.75(14) . 6_564 ?
N2 Fe1 N1 74.17(14) . . ?
N2 Fe1 N1 114.75(14) 6_564 . ?
N2 Fe1 N1 74.17(14) 6_564 6_564 ?
N2 Fe1 N2 166.4(2) . 6_564 ?
N2 Fe1 O1 96.44(14) 6_564 . ?
N2 Fe1 O1 74.64(13) 6_564 6_564 ?
N2 Fe1 O1 96.44(14) . 6_564 ?
N2 Fe1 O1 74.64(13) . . ?
O1 Fe1 N1 148.68(13) 6_564 6_564 ?
O1 Fe1 N1 86.72(13) 6_564 . ?
O1 Fe1 N1 148.68(13) . . ?
O1 Fe1 N1 86.73(13) . 6_564 ?
O1 Fe1 O1 99.5(2) 6_564 . ?
C2 N1 Fe1 128.0(3) . . ?
C2 N1 C6 118.6(4) . . ?
C6 N1 Fe1 111.4(3) . . ?
N3 N2 Fe1 118.9(3) . . ?
C7 N2 Fe1 121.5(3) . . ?
C7 N2 N3 119.1(4) . . ?
C9 N3 N2 107.5(4) . . ?
C9 O1 Fe1 112.6(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 116.8(5) . . ?
N1 C2 C3 121.4(5) . . ?
C3 C2 C1 121.8(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.8(5) . . ?
N1 C6 C7 115.8(4) . . ?
C5 C6 C7 122.4(5) . . ?
N2 C7 C6 113.9(4) . . ?
N2 C7 C8 125.7(5) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 116.0(4) . . ?
O1 C9 N3 126.4(4) . . ?
O1 C9 C10 117.6(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 C23 119.6(4) . . ?
C23 C10 C9 120.2(5) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 123.1(5) . . ?
C12 C13 C24 119.1(5) . . ?
C24 C13 C14 117.7(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(5) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 C25 119.3(5) . . ?
C25 C16 C15 118.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 C25 119.3(5) . . ?
C25 C20 C21 118.8(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.1(4) . . ?
C23 C22 H22 119.0 . . ?
C10 C23 C22 123.6(4) . . ?
C10 C23 C24 119.3(4) . . ?
C24 C23 C22 117.0(4) . . ?
C13 C24 C23 119.3(4) . . ?
C25 C24 C13 120.1(4) . . ?
C25 C24 C23 120.6(4) . . ?
C20 C25 C16 119.4(4) . . ?
C24 C25 C16 120.3(5) . . ?
C24 C25 C20 120.3(4) . . ?

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
Fe1 N1 C2 C1 -18.8(7) . . . . ?
Fe1 N1 C2 C3 159.5(4) . . . . ?
Fe1 N1 C6 C5 -161.8(4) . . . . ?
Fe1 N1 C6 C7 17.3(5) . . . . ?
Fe1 N2 N3 C9 -1.4(5) . . . . ?
Fe1 N2 C7 C6 -7.9(6) . . . . ?
Fe1 N2 C7 C8 171.1(4) . . . . ?
Fe1 O1 C9 N3 2.1(6) . . . . ?
Fe1 O1 C9 C10 -177.8(3) . . . . ?
N1 C2 C3 C4 -0.1(9) . . . . ?
N1 C6 C7 N2 -7.5(6) . . . . ?
N1 C6 C7 C8 173.4(5) . . . . ?
N2 N3 C9 O1 -0.5(6) . . . . ?
N2 N3 C9 C10 179.3(4) . . . . ?
N3 N2 C7 C6 -179.4(4) . . . . ?
N3 N2 C7 C8 -0.4(7) . . . . ?
N3 C9 C10 C11 -54.8(6) . . . . ?
N3 C9 C10 C23 125.4(5) . . . . ?
O1 C9 C10 C11 125.1(5) . . . . ?
O1 C9 C10 C23 -54.7(6) . . . . ?
C1 C2 C3 C4 178.1(6) . . . . ?
C2 N1 C6 C5 3.1(7) . . . . ?
C2 N1 C6 C7 -177.7(4) . . . . ?
C2 C3 C4 C5 2.4(10) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C4 C5 C6 N1 -0.9(8) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
C5 C6 C7 N2 171.7(5) . . . . ?
C5 C6 C7 C8 -7.5(8) . . . . ?
C6 N1 C2 C1 179.1(5) . . . . ?
C6 N1 C2 C3 -2.6(7) . . . . ?
C7 N2 N3 C9 170.3(4) . . . . ?
C9 C10 C11 C12 -177.9(5) . . . . ?
C9 C10 C23 C22 -4.0(6) . . . . ?
C9 C10 C23 C24 178.8(4) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C10 C23 C24 C13 -0.8(6) . . . . ?
C10 C23 C24 C25 179.3(4) . . . . ?
C11 C10 C23 C22 176.2(4) . . . . ?
C11 C10 C23 C24 -1.0(6) . . . . ?
C11 C12 C13 C14 -178.7(6) . . . . ?
C11 C12 C13 C24 -1.1(8) . . . . ?
C12 C13 C14 C15 178.4(6) . . . . ?
C12 C13 C24 C23 1.8(7) . . . . ?
C12 C13 C24 C25 -178.3(5) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C13 C24 C25 C16 -0.1(7) . . . . ?
C13 C24 C25 C20 179.6(5) . . . . ?
C14 C13 C24 C23 179.6(5) . . . . ?
C14 C13 C24 C25 -0.6(7) . . . . ?
C14 C15 C16 C17 179.9(6) . . . . ?
C14 C15 C16 C25 -0.4(9) . . . . ?
C15 C16 C17 C18 179.0(6) . . . . ?
C15 C16 C25 C20 -179.1(5) . . . . ?
C15 C16 C25 C24 0.5(7) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
C17 C16 C25 C20 0.6(7) . . . . ?
C17 C16 C25 C24 -179.7(5) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
C18 C19 C20 C21 -177.6(6) . . . . ?
C18 C19 C20 C25 1.6(9) . . . . ?
C19 C20 C21 C22 -178.7(5) . . . . ?
C19 C20 C25 C16 -1.0(7) . . . . ?
C19 C20 C25 C24 179.3(5) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C20 C25 C16 178.2(5) . . . . ?
C21 C20 C25 C24 -1.5(7) . . . . ?
C21 C22 C23 C10 -178.7(5) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C22 C23 C24 C13 -178.2(4) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C23 C10 C11 C12 1.8(8) . . . . ?
C23 C24 C25 C16 179.8(4) . . . . ?
C23 C24 C25 C20 -0.5(7) . . . . ?
C24 C13 C14 C15 0.7(9) . . . . ?
C25 C16 C17 C18 -0.8(9) . . . . ?
C25 C20 C21 C22 2.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 495 electrons were 
found in a volume of 2212Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
6[H2O] per Formula Unit 
which account for 480 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.410 -0.250 0.250 553.0 123.6 '12 H2O'
2 0.000 -0.314 0.500 553.0 123.6 '12 H2O'
3 -0.582 0.250 0.750 553.0 123.6 '12 H2O'
4 0.500 -0.335 0.000 553.0 123.6 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.875
####################################################################### 
# 
# 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_2206
_database_code_depnum_ccdc_archive 'CCDC 2338647'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H26 Br2 Fe N6 O2, 2(C3 H6 O)'
_chemical_formula_sum            'C52 H38 Br2 Fe N6 O4'
_chemical_formula_weight         1026.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONFeCl
_chemical_oxdiff_usercomment     CHONFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.1295(3)
_cell_length_b                   8.9127(2)
_cell_length_c                   29.6320(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.632(2)
_cell_angle_gamma                90
_cell_volume                     4509.15(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.9320
_cell_measurement_theta_min      4.0770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21922
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.288
_diffrn_reflns_theta_max         65.288
_diffrn_reflns_theta_min         3.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    1.13    --  -42.06 -38.00-150.00   98
  2  ω   -122.00  -1.00   1.00    1.13    --  -42.06 -19.00 -60.00  121
  3  ω    103.00 166.00   1.00    4.51    --   89.35  77.00 -90.00   63
  4  ω    103.00 166.00   1.00    4.51    --   89.35  77.00-150.00   63
  5  ω     97.00 163.00   1.00    4.51    --   89.35 125.00 120.00   66
  6  ω     16.00 115.00   1.00    4.51    --   89.35 -45.00 120.00   99
  7  ω     60.00 162.00   1.00    4.51    --   89.35  61.00 -30.00  102
  8  ω     16.00 115.00   1.00    4.51    --   89.35 -45.00   0.00   99
  9  ω    103.00 166.00   1.00    4.51    --   89.35  77.00-180.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0736199000
_diffrn_orient_matrix_UB_12      -0.0986407000
_diffrn_orient_matrix_UB_13      -0.0085075000
_diffrn_orient_matrix_UB_21      -0.0064353000
_diffrn_orient_matrix_UB_22      0.0463187000
_diffrn_orient_matrix_UB_23      -0.0502519000
_diffrn_orient_matrix_UB_31      0.0517682000
_diffrn_orient_matrix_UB_32      -0.1342124000
_diffrn_orient_matrix_UB_33      -0.0110439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6079
_reflns_number_total             7597
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+4.2212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29),
  C31(H31), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25849(3) -0.04896(8) 0.50102(2) 0.02721(17) Uani 1 1 d . . . . .
Br1 Br 0.39232(3) 0.07408(6) 0.59519(2) 0.04759(16) Uani 1 1 d . . . . .
Br2 Br 0.18105(3) -0.37113(6) 0.55869(2) 0.04392(16) Uani 1 1 d . . . . .
N1 N 0.2352(2) 0.0373(4) 0.57013(11) 0.0306(8) Uani 1 1 d . . . . .
N2 N 0.13612(19) -0.0492(4) 0.50331(11) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.09004(19) -0.0979(4) 0.46542(11) 0.0324(8) Uani 1 1 d . . . . .
N4 N 0.31770(19) -0.2615(4) 0.52929(10) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.37400(19) -0.0421(4) 0.48299(11) 0.0293(8) Uani 1 1 d . . . . .
N6 N 0.39740(19) 0.0760(4) 0.45696(11) 0.0311(8) Uani 1 1 d . . . . .
O1 O 0.21293(15) -0.1465(4) 0.44148(9) 0.0385(7) Uani 1 1 d . . . . .
O2 O 0.27256(16) 0.1593(4) 0.47019(10) 0.0382(7) Uani 1 1 d . . . . .
O3 O 0.0201(2) -0.2803(7) 0.58330(16) 0.0949(17) Uani 1 1 d . . . . .
O4 O 0.6971(3) 0.7954(4) 0.24420(14) 0.0679(11) Uani 1 1 d . . . . .
C2 C 0.2844(3) 0.0863(5) 0.60392(14) 0.0356(10) Uani 1 1 d . . . . .
C3 C 0.2624(3) 0.1455(6) 0.64376(16) 0.0490(13) Uani 1 1 d . . . . .
H3 H 0.300179 0.182140 0.666316 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1833(3) 0.1498(7) 0.64983(17) 0.0590(15) Uani 1 1 d . . . . .
H4 H 0.165485 0.186991 0.677248 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1306(3) 0.0996(6) 0.61572(15) 0.0461(12) Uani 1 1 d . . . . .
H5 H 0.076074 0.102496 0.619364 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1571(3) 0.0452(5) 0.57632(14) 0.0358(10) Uani 1 1 d . . . . .
C7 C 0.1041(2) -0.0035(5) 0.53825(14) 0.0358(10) Uani 1 1 d . . . . .
H7 H 0.048786 -0.001419 0.539339 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1382(2) -0.1465(5) 0.43556(14) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.1018(2) -0.2063(5) 0.39214(14) 0.0321(9) Uani 1 1 d . . . . .
C10 C 0.0398(3) -0.3063(5) 0.39258(16) 0.0397(11) Uani 1 1 d . . . . .
H10 H 0.019278 -0.329585 0.420589 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0072(3) -0.3727(6) 0.35356(18) 0.0466(12) Uani 1 1 d . . . . .
H11 H -0.034456 -0.442421 0.355168 0.056 Uiso 1 1 calc R U . . .
C12 C 0.0347(3) -0.3388(5) 0.31164(16) 0.0426(11) Uani 1 1 d . . . . .
C13 C 0.0035(3) -0.4050(6) 0.2700(2) 0.0555(14) Uani 1 1 d . . . . .
H13 H -0.038565 -0.474284 0.270789 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0308(4) -0.3738(7) 0.2306(2) 0.0658(17) Uani 1 1 d . . . . .
H14 H 0.008054 -0.421052 0.203915 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0944(3) -0.2692(6) 0.22727(16) 0.0528(14) Uani 1 1 d . . . . .
C16 C 0.1229(4) -0.2312(8) 0.18606(18) 0.0671(17) Uani 1 1 d . . . . .
H16 H 0.101869 -0.277295 0.158842 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1820(4) -0.1260(9) 0.18502(18) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.200651 -0.100362 0.156697 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2143(3) -0.0578(7) 0.22315(17) 0.0573(15) Uani 1 1 d . . . . .
H18 H 0.254948 0.013807 0.221147 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1877(3) -0.0929(6) 0.26536(15) 0.0429(11) Uani 1 1 d . . . . .
C20 C 0.2195(3) -0.0253(6) 0.30632(15) 0.0389(11) Uani 1 1 d . . . . .
H20 H 0.259891 0.047282 0.305206 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1935(2) -0.0617(5) 0.34661(14) 0.0343(10) Uani 1 1 d . . . . .
H21 H 0.216825 -0.015409 0.373266 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1316(2) -0.1686(5) 0.35042(13) 0.0289(9) Uani 1 1 d . . . . .
C23 C 0.0978(2) -0.2354(5) 0.30993(14) 0.0347(10) Uani 1 1 d . . . . .
C24 C 0.1268(3) -0.1997(5) 0.26763(14) 0.0405(11) Uani 1 1 d . . . . .
C26 C 0.2894(2) -0.3791(5) 0.55041(14) 0.0337(10) Uani 1 1 d . . . . .
C27 C 0.3323(3) -0.5018(6) 0.56586(16) 0.0432(11) Uani 1 1 d . . . . .
H27 H 0.308745 -0.581310 0.581254 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4110(3) -0.5055(6) 0.55818(16) 0.0447(12) Uani 1 1 d . . . . .
H28 H 0.442898 -0.587906 0.568415 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4425(3) -0.3876(5) 0.53544(15) 0.0385(10) Uani 1 1 d . . . . .
H29 H 0.496318 -0.388037 0.529868 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3952(2) -0.2694(5) 0.52091(13) 0.0305(9) Uani 1 1 d . . . . .
C31 C 0.4236(2) -0.1458(5) 0.49486(14) 0.0324(9) Uani 1 1 d . . . . .
H31 H 0.476224 -0.141766 0.486989 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3373(2) 0.1725(5) 0.45223(13) 0.0300(9) Uani 1 1 d . . . . .
C33 C 0.3500(2) 0.3132(5) 0.42626(13) 0.0303(9) Uani 1 1 d . . . . .
C34 C 0.4017(2) 0.3286(5) 0.39149(13) 0.0293(9) Uani 1 1 d . . . . .
C35 C 0.4421(3) 0.2055(5) 0.37247(15) 0.0376(10) Uani 1 1 d . . . . .
H35 H 0.433579 0.106422 0.382803 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4923(3) 0.2285(5) 0.34001(15) 0.0406(11) Uani 1 1 d . . . . .
H36 H 0.517822 0.144318 0.328108 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5082(2) 0.3735(5) 0.32313(15) 0.0369(10) Uani 1 1 d . . . . .
C38 C 0.5618(3) 0.3991(6) 0.29055(16) 0.0453(12) Uani 1 1 d . . . . .
H38 H 0.589565 0.317047 0.279057 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5746(3) 0.5423(7) 0.27504(17) 0.0510(13) Uani 1 1 d . . . . .
H39 H 0.610687 0.557256 0.252725 0.061 Uiso 1 1 calc R U . . .
C40 C 0.5362(3) 0.6631(6) 0.29125(16) 0.0463(12) Uani 1 1 d . . . . .
H40 H 0.546462 0.760813 0.280317 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4820(3) 0.6444(5) 0.32379(15) 0.0381(10) Uani 1 1 d . . . . .
C42 C 0.4396(3) 0.7675(5) 0.34098(17) 0.0443(12) Uani 1 1 d . . . . .
H42 H 0.448688 0.866036 0.330350 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3877(3) 0.7469(5) 0.37154(16) 0.0424(11) Uani 1 1 d . . . . .
H43 H 0.359713 0.830587 0.381804 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3732(2) 0.6003(5) 0.38926(14) 0.0332(10) Uani 1 1 d . . . . .
C45 C 0.3191(3) 0.5785(5) 0.42134(15) 0.0361(10) Uani 1 1 d . . . . .
H45 H 0.289517 0.661150 0.430896 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3082(3) 0.4389(5) 0.43921(14) 0.0353(10) Uani 1 1 d . . . . .
H46 H 0.271126 0.427097 0.461096 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4134(2) 0.4749(5) 0.37355(13) 0.0298(9) Uani 1 1 d . . . . .
C48 C 0.4684(2) 0.4971(5) 0.34007(14) 0.0303(9) Uani 1 1 d . . . . .
C49 C -0.0753(4) -0.3411(9) 0.5252(2) 0.079(2) Uani 1 1 d . . . . .
H49A H -0.132530 -0.348850 0.522487 0.119 Uiso 1 1 calc R U . . .
H49B H -0.058849 -0.265379 0.503926 0.119 Uiso 1 1 calc R U . . .
H49C H -0.052485 -0.438387 0.518202 0.119 Uiso 1 1 calc R U . . .
C50 C -0.1078(3) -0.2770(8) 0.6038(2) 0.0690(17) Uani 1 1 d . . . . .
H50A H -0.159658 -0.295155 0.588294 0.103 Uiso 1 1 calc R U . . .
H50B H -0.098519 -0.348149 0.628853 0.103 Uiso 1 1 calc R U . . .
H50C H -0.105329 -0.174282 0.615631 0.103 Uiso 1 1 calc R U . . .
C51 C -0.0481(3) -0.2968(6) 0.57190(17) 0.0498(13) Uani 1 1 d . . . . .
C52 C 0.7805(4) 0.9144(8) 0.1965(2) 0.0708(17) Uani 1 1 d . . . . .
H52A H 0.793169 1.018649 0.189447 0.106 Uiso 1 1 calc R U . . .
H52B H 0.828078 0.862718 0.208753 0.106 Uiso 1 1 calc R U . . .
H52C H 0.759333 0.863619 0.168833 0.106 Uiso 1 1 calc R U . . .
C53 C 0.6934(3) 1.0576(6) 0.2466(2) 0.0591(14) Uani 1 1 d . . . . .
H53A H 0.719682 1.139351 0.231751 0.089 Uiso 1 1 calc R U . . .
H53B H 0.636696 1.065239 0.239431 0.089 Uiso 1 1 calc R U . . .
H53C H 0.705213 1.064712 0.279483 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7215(3) 0.9119(6) 0.23042(16) 0.0422(11) Uani 1 1 d . . . . .


_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 N1 2.253(3) . ?
Fe1 N2 2.103(3) . ?
Fe1 N4 2.276(3) . ?
Fe1 N5 2.092(3) . ?
Fe1 O1 2.062(3) . ?
Fe1 O2 2.091(3) . ?
Br1 C2 1.890(5) . ?
Br2 C26 1.893(4) . ?
N1 C2 1.329(5) . ?
N1 C6 1.367(5) . ?
N2 N3 1.389(5) . ?
N2 C7 1.277(5) . ?
N3 C8 1.329(5) . ?
N4 C26 1.332(6) . ?
N4 C30 1.371(5) . ?
N5 N6 1.383(5) . ?
N5 C31 1.285(5) . ?
N6 C32 1.340(5) . ?
O1 C8 1.278(5) . ?
O2 C32 1.273(5) . ?
O3 C51 1.198(6) . ?
O4 C54 1.203(6) . ?
C2 C3 1.373(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(6) . ?
C6 C7 1.457(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.483(6) . ?
C9 C10 1.387(6) . ?
C9 C22 1.415(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C12 C13 1.431(7) . ?
C12 C23 1.425(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.324(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.443(9) . ?
C15 C16 1.393(9) . ?
C15 C24 1.419(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(7) . ?
C19 C20 1.423(7) . ?
C19 C24 1.418(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.347(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.437(6) . ?
C22 C23 1.420(6) . ?
C23 C24 1.421(7) . ?
C26 C27 1.375(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C30 C31 1.452(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.497(6) . ?
C33 C34 1.419(6) . ?
C33 C46 1.399(6) . ?
C34 C35 1.437(6) . ?
C34 C47 1.428(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.356(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.421(7) . ?
C37 C38 1.404(6) . ?
C37 C48 1.409(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(7) . ?
C41 C42 1.432(7) . ?
C41 C48 1.424(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.332(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.437(6) . ?
C44 C45 1.394(6) . ?
C44 C47 1.411(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.436(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C51 1.478(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.458(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C54 1.482(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.478(7) . ?

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
N1 Fe1 N4 93.20(12) . . ?
N2 Fe1 N1 73.79(13) . . ?
N2 Fe1 N4 113.76(13) . . ?
N5 Fe1 N1 117.56(13) . . ?
N5 Fe1 N2 166.99(13) . . ?
N5 Fe1 N4 73.49(12) . . ?
O1 Fe1 N1 147.00(12) . . ?
O1 Fe1 N2 73.62(12) . . ?
O1 Fe1 N4 95.20(12) . . ?
O1 Fe1 N5 95.41(12) . . ?
O1 Fe1 O2 92.83(13) . . ?
O2 Fe1 N1 97.43(12) . . ?
O2 Fe1 N2 99.52(12) . . ?
O2 Fe1 N4 146.69(12) . . ?
O2 Fe1 N5 73.60(12) . . ?
C2 N1 Fe1 130.5(3) . . ?
C2 N1 C6 116.7(4) . . ?
C6 N1 Fe1 112.8(3) . . ?
N3 N2 Fe1 118.5(2) . . ?
C7 N2 Fe1 121.4(3) . . ?
C7 N2 N3 120.1(3) . . ?
C8 N3 N2 107.3(3) . . ?
C26 N4 Fe1 131.2(3) . . ?
C26 N4 C30 116.1(4) . . ?
C30 N4 Fe1 112.6(3) . . ?
N6 N5 Fe1 119.2(2) . . ?
C31 N5 Fe1 121.8(3) . . ?
C31 N5 N6 119.0(3) . . ?
C32 N6 N5 107.0(3) . . ?
C8 O1 Fe1 115.0(3) . . ?
C32 O2 Fe1 113.5(3) . . ?
N1 C2 Br1 116.4(3) . . ?
N1 C2 C3 124.9(4) . . ?
C3 C2 Br1 118.6(3) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(4) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.7(4) . . ?
N1 C6 C7 115.9(4) . . ?
C5 C6 C7 122.4(4) . . ?
N2 C7 C6 116.1(4) . . ?
N2 C7 H7 121.9 . . ?
C6 C7 H7 121.9 . . ?
N3 C8 C9 117.0(3) . . ?
O1 C8 N3 125.2(4) . . ?
O1 C8 C9 117.7(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 C22 119.4(4) . . ?
C22 C9 C8 121.1(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 123.2(5) . . ?
C11 C12 C23 118.9(4) . . ?
C23 C12 C13 117.9(5) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 C24 119.4(6) . . ?
C24 C15 C14 118.1(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 122.5(5) . . ?
C18 C19 C24 119.1(5) . . ?
C24 C19 C20 118.4(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C9 C22 C21 123.1(4) . . ?
C9 C22 C23 119.2(4) . . ?
C23 C22 C21 117.7(4) . . ?
C22 C23 C12 120.0(4) . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 C12 119.7(4) . . ?
C15 C24 C23 120.3(5) . . ?
C19 C24 C15 119.5(5) . . ?
C19 C24 C23 120.2(4) . . ?
N4 C26 Br2 115.4(3) . . ?
N4 C26 C27 125.2(4) . . ?
C27 C26 Br2 119.3(4) . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.7(5) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
N4 C30 C29 122.4(4) . . ?
N4 C30 C31 115.4(4) . . ?
C29 C30 C31 122.2(4) . . ?
N5 C31 C30 116.7(4) . . ?
N5 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
N6 C32 C33 116.7(3) . . ?
O2 C32 N6 125.8(4) . . ?
O2 C32 C33 117.4(4) . . ?
C34 C33 C32 125.4(4) . . ?
C46 C33 C32 115.5(4) . . ?
C46 C33 C34 119.0(4) . . ?
C33 C34 C35 124.1(4) . . ?
C33 C34 C47 118.2(4) . . ?
C47 C34 C35 117.7(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.5(4) . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 123.0(4) . . ?
C38 C37 C48 118.7(4) . . ?
C48 C37 C36 118.3(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 122.5(4) . . ?
C40 C41 C48 118.6(4) . . ?
C48 C41 C42 118.9(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 C47 119.0(4) . . ?
C47 C44 C43 119.8(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C33 C46 H46 118.9 . . ?
C45 C46 C33 122.2(4) . . ?
C45 C46 H46 118.9 . . ?
C34 C47 C48 120.2(4) . . ?
C44 C47 C34 120.9(4) . . ?
C44 C47 C48 118.9(4) . . ?
C37 C48 C41 120.2(4) . . ?
C37 C48 C47 120.1(4) . . ?
C41 C48 C47 119.7(4) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O3 C51 C49 121.6(6) . . ?
O3 C51 C50 121.4(5) . . ?
C50 C51 C49 117.0(5) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O4 C54 C52 121.2(5) . . ?
O4 C54 C53 121.1(5) . . ?
C53 C54 C52 117.7(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
Fe1 N1 C2 Br1 -3.7(5) . . . . ?
Fe1 N1 C2 C3 175.6(4) . . . . ?
Fe1 N1 C6 C5 -177.9(4) . . . . ?
Fe1 N1 C6 C7 0.5(5) . . . . ?
Fe1 N2 N3 C8 4.6(4) . . . . ?
Fe1 N2 C7 C6 -1.3(6) . . . . ?
Fe1 N4 C26 Br2 0.2(5) . . . . ?
Fe1 N4 C26 C27 179.9(3) . . . . ?
Fe1 N4 C30 C29 179.2(3) . . . . ?
Fe1 N4 C30 C31 -1.9(4) . . . . ?
Fe1 N5 N6 C32 5.4(4) . . . . ?
Fe1 N5 C31 C30 0.9(5) . . . . ?
Fe1 O1 C8 N3 -4.2(6) . . . . ?
Fe1 O1 C8 C9 176.3(3) . . . . ?
Fe1 O2 C32 N6 -9.3(5) . . . . ?
Fe1 O2 C32 C33 175.4(3) . . . . ?
Br1 C2 C3 C4 -178.4(4) . . . . ?
Br2 C26 C27 C28 178.4(4) . . . . ?
N1 C2 C3 C4 2.3(8) . . . . ?
N1 C6 C7 N2 0.4(6) . . . . ?
N2 N3 C8 O1 -0.2(6) . . . . ?
N2 N3 C8 C9 179.3(3) . . . . ?
N3 N2 C7 C6 180.0(4) . . . . ?
N3 C8 C9 C10 -46.2(6) . . . . ?
N3 C8 C9 C22 136.8(4) . . . . ?
N4 C26 C27 C28 -1.3(7) . . . . ?
N4 C30 C31 N5 0.8(5) . . . . ?
N5 N6 C32 O2 2.8(5) . . . . ?
N5 N6 C32 C33 178.1(3) . . . . ?
N6 N5 C31 C30 -178.1(3) . . . . ?
N6 C32 C33 C34 28.2(6) . . . . ?
N6 C32 C33 C46 -149.8(4) . . . . ?
O1 C8 C9 C10 133.3(4) . . . . ?
O1 C8 C9 C22 -43.7(6) . . . . ?
O2 C32 C33 C34 -156.1(4) . . . . ?
O2 C32 C33 C46 25.9(5) . . . . ?
C2 N1 C6 C5 -0.7(6) . . . . ?
C2 N1 C6 C7 177.7(4) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 N1 1.0(8) . . . . ?
C4 C5 C6 C7 -177.3(5) . . . . ?
C5 C6 C7 N2 178.8(4) . . . . ?
C6 N1 C2 Br1 179.7(3) . . . . ?
C6 N1 C2 C3 -1.0(7) . . . . ?
C7 N2 N3 C8 -176.5(4) . . . . ?
C8 C9 C10 C11 -175.7(4) . . . . ?
C8 C9 C22 C21 -5.5(6) . . . . ?
C8 C9 C22 C23 176.3(4) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C9 C22 C23 C12 0.1(6) . . . . ?
C9 C22 C23 C24 -179.8(4) . . . . ?
C10 C9 C22 C21 177.5(4) . . . . ?
C10 C9 C22 C23 -0.7(6) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
C10 C11 C12 C23 0.7(7) . . . . ?
C11 C12 C13 C14 -179.0(5) . . . . ?
C11 C12 C23 C22 -0.1(6) . . . . ?
C11 C12 C23 C24 179.8(4) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C23 C24 C15 -1.4(6) . . . . ?
C12 C23 C24 C19 177.7(4) . . . . ?
C13 C12 C23 C22 -179.0(4) . . . . ?
C13 C12 C23 C24 0.9(6) . . . . ?
C13 C14 C15 C16 -178.3(6) . . . . ?
C13 C14 C15 C24 -0.3(8) . . . . ?
C14 C15 C16 C17 177.6(5) . . . . ?
C14 C15 C24 C19 -178.0(5) . . . . ?
C14 C15 C24 C23 1.1(7) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C15 C24 C19 0.0(7) . . . . ?
C16 C15 C24 C23 179.1(5) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C19 C24 -0.2(8) . . . . ?
C18 C19 C20 C21 -179.4(5) . . . . ?
C18 C19 C24 C15 0.3(7) . . . . ?
C18 C19 C24 C23 -178.9(4) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C20 C19 C24 C15 -179.8(4) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
C20 C21 C22 C9 -178.4(4) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C12 -178.2(4) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C22 C9 C10 C11 1.3(7) . . . . ?
C22 C23 C24 C15 178.5(4) . . . . ?
C22 C23 C24 C19 -2.4(6) . . . . ?
C23 C12 C13 C14 -0.1(8) . . . . ?
C24 C15 C16 C17 -0.4(8) . . . . ?
C24 C19 C20 C21 0.7(7) . . . . ?
C26 N4 C30 C29 -3.4(6) . . . . ?
C26 N4 C30 C31 175.5(3) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 N4 2.0(7) . . . . ?
C28 C29 C30 C31 -176.8(4) . . . . ?
C29 C30 C31 N5 179.7(4) . . . . ?
C30 N4 C26 Br2 -176.6(3) . . . . ?
C30 N4 C26 C27 3.1(6) . . . . ?
C31 N5 N6 C32 -175.6(4) . . . . ?
C32 C33 C34 C35 8.0(6) . . . . ?
C32 C33 C34 C47 -173.2(4) . . . . ?
C32 C33 C46 C45 174.1(4) . . . . ?
C33 C34 C35 C36 -178.4(4) . . . . ?
C33 C34 C47 C44 -1.4(6) . . . . ?
C33 C34 C47 C48 176.6(3) . . . . ?
C34 C33 C46 C45 -4.0(6) . . . . ?
C34 C35 C36 C37 0.3(7) . . . . ?
C34 C47 C48 C37 3.2(6) . . . . ?
C34 C47 C48 C41 -177.4(4) . . . . ?
C35 C34 C47 C44 177.4(4) . . . . ?
C35 C34 C47 C48 -4.6(5) . . . . ?
C35 C36 C37 C38 178.0(4) . . . . ?
C35 C36 C37 C48 -1.8(7) . . . . ?
C36 C37 C38 C39 179.5(5) . . . . ?
C36 C37 C48 C41 -179.4(4) . . . . ?
C36 C37 C48 C47 0.0(6) . . . . ?
C37 C38 C39 C40 0.7(8) . . . . ?
C38 C37 C48 C41 0.7(6) . . . . ?
C38 C37 C48 C47 -179.8(4) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C40 C41 C42 -178.8(4) . . . . ?
C39 C40 C41 C48 0.8(7) . . . . ?
C40 C41 C42 C43 179.2(4) . . . . ?
C40 C41 C48 C37 -0.8(6) . . . . ?
C40 C41 C48 C47 179.8(4) . . . . ?
C41 C42 C43 C44 1.3(7) . . . . ?
C42 C41 C48 C37 178.8(4) . . . . ?
C42 C41 C48 C47 -0.7(6) . . . . ?
C42 C43 C44 C45 179.8(4) . . . . ?
C42 C43 C44 C47 -1.2(6) . . . . ?
C43 C44 C45 C46 -177.4(4) . . . . ?
C43 C44 C47 C34 178.3(4) . . . . ?
C43 C44 C47 C48 0.2(6) . . . . ?
C44 C45 C46 C33 -0.2(6) . . . . ?
C44 C47 C48 C37 -178.8(4) . . . . ?
C44 C47 C48 C41 0.7(6) . . . . ?
C45 C44 C47 C34 -2.7(6) . . . . ?
C45 C44 C47 C48 179.2(4) . . . . ?
C46 C33 C34 C35 -174.1(4) . . . . ?
C46 C33 C34 C47 4.7(5) . . . . ?
C47 C34 C35 C36 2.9(6) . . . . ?
C47 C44 C45 C46 3.6(6) . . . . ?
C48 C37 C38 C39 -0.7(7) . . . . ?
C48 C41 C42 C43 -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.999
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# 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_exp_6380
_database_code_depnum_ccdc_archive 'CCDC 2338650'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H28 Fe N6 O2, 2(C3 H6 O)'
_chemical_formula_sum            'C52 H40 Fe N6 O4'
_chemical_formula_weight         868.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONFeCl
_chemical_oxdiff_usercomment     CHONFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.7076(4)
_cell_length_b                   8.9821(2)
_cell_length_c                   28.5746(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.696(2)
_cell_angle_gamma                90
_cell_volume                     4267.00(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.7700
_cell_measurement_theta_min      3.8540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20983
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        65.312
_diffrn_reflns_theta_max         65.311
_diffrn_reflns_theta_min         3.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    5.00    --  -42.06 -57.00  60.00  101
  2  ω    -67.00  32.00   1.00    5.00    --  -42.06  38.00  30.00   99
  3  ω     97.00 163.00   1.00   12.00    --   89.35 125.00  30.00   66
  4  ω     27.00 112.00   1.00   12.00    --   89.35-125.00 -90.00   85
  5  ω     64.00 162.00   1.00   12.00    --   89.35  45.00 -30.00   98
  6  ω     13.00 118.00   1.00   12.00    --   89.35 -30.00 -30.00  105
  7  ω     17.00 118.00   1.00   12.00    --   89.35 -61.00  90.00  101
  8  ω    103.00 166.00   1.00   12.00    --   89.35  77.00 -90.00   63
  9  ω   -115.00 -26.00   1.00    5.00    --  -42.06 -57.00-120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0778618000
_diffrn_orient_matrix_UB_12      -0.0055620000
_diffrn_orient_matrix_UB_13      -0.0336983000
_diffrn_orient_matrix_UB_21      0.0475906000
_diffrn_orient_matrix_UB_22      0.0473723000
_diffrn_orient_matrix_UB_23      -0.0410442000
_diffrn_orient_matrix_UB_31      0.0162856000
_diffrn_orient_matrix_UB_32      -0.1646695000
_diffrn_orient_matrix_UB_33      -0.0107557000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5553
_reflns_number_total             7180
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+5.2473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25146(3) -0.04416(6) 0.50350(2) 0.02217(14) Uani 1 1 d . . . . .
N1 N 0.24831(16) 0.0505(3) 0.56478(10) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.14055(15) -0.0436(3) 0.50608(9) 0.0229(6) Uani 1 1 d . . . . .
N3 N 0.09186(15) -0.1005(3) 0.46809(10) 0.0245(7) Uani 1 1 d . . . . .
N4 N 0.27980(15) -0.2378(3) 0.53202(9) 0.0240(7) Uani 1 1 d . . . . .
N5 N 0.36126(15) -0.0420(3) 0.49731(10) 0.0247(7) Uani 1 1 d . . . . .
N6 N 0.39256(16) 0.0757(3) 0.47347(10) 0.0285(7) Uani 1 1 d . . . . .
O1 O 0.21780(12) -0.1346(3) 0.44250(8) 0.0244(5) Uani 1 1 d . . . . .
O2 O 0.25944(13) 0.1477(3) 0.47073(8) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.03413(17) -0.3227(4) 0.56649(12) 0.0677(10) Uani 1 1 d . . . . .
O4 O 0.68827(18) 0.7586(3) 0.23618(11) 0.0537(8) Uani 1 1 d . . . . .
C2 C 0.3096(2) 0.0962(4) 0.59537(13) 0.0359(10) Uani 1 1 d . . . . .
H2 H 0.363088 0.081609 0.587694 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2978(3) 0.1636(5) 0.63761(14) 0.0426(10) Uani 1 1 d . . . . .
H3 H 0.342559 0.194429 0.658433 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2206(3) 0.1858(5) 0.64939(14) 0.0419(10) Uani 1 1 d . . . . .
H4 H 0.211529 0.233138 0.678114 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1567(2) 0.1380(4) 0.61872(13) 0.0350(9) Uani 1 1 d . . . . .
H5 H 0.103127 0.151022 0.626356 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1713(2) 0.0707(4) 0.57662(12) 0.0276(8) Uani 1 1 d . . . . .
C7 C 0.1105(2) 0.0148(4) 0.54187(12) 0.0259(8) Uani 1 1 d . . . . .
H7 H 0.054445 0.020147 0.544875 0.031 Uiso 1 1 calc R U . . .
C8 C 0.14044(19) -0.1449(4) 0.43683(12) 0.0217(7) Uani 1 1 d . . . . .
C9 C 0.10318(19) -0.2159(4) 0.39305(12) 0.0214(7) Uani 1 1 d . . . . .
C10 C 0.0395(2) -0.3139(4) 0.39631(13) 0.0286(8) Uani 1 1 d . . . . .
H10 H 0.019174 -0.328192 0.425870 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0052(2) -0.3908(4) 0.35754(13) 0.0310(9) Uani 1 1 d . . . . .
H11 H -0.037640 -0.458299 0.360835 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0329(2) -0.3700(4) 0.31379(13) 0.0280(8) Uani 1 1 d . . . . .
C13 C -0.0006(2) -0.4491(5) 0.27278(15) 0.0397(10) Uani 1 1 d . . . . .
H13 H -0.042812 -0.518366 0.275745 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0254(2) -0.4285(5) 0.23083(15) 0.0422(11) Uani 1 1 d . . . . .
H14 H 0.001446 -0.483308 0.204645 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0888(2) -0.3253(4) 0.22419(13) 0.0332(9) Uani 1 1 d . . . . .
C16 C 0.1159(2) -0.2982(5) 0.18033(14) 0.0416(10) Uani 1 1 d . . . . .
H16 H 0.093004 -0.351595 0.153575 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1756(3) -0.1946(5) 0.17537(14) 0.0459(11) Uani 1 1 d . . . . .
H17 H 0.193068 -0.177428 0.145199 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2101(2) -0.1158(5) 0.21351(13) 0.0374(10) Uani 1 1 d . . . . .
H18 H 0.250782 -0.044483 0.209322 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1859(2) -0.1399(4) 0.25835(12) 0.0273(8) Uani 1 1 d . . . . .
C20 C 0.2192(2) -0.0594(4) 0.29900(12) 0.0284(8) Uani 1 1 d . . . . .
H20 H 0.259756 0.012857 0.295618 0.034 Uiso 1 1 calc R U . . .
C21 C 0.19464(19) -0.0831(4) 0.34181(12) 0.0253(8) Uani 1 1 d . . . . .
H21 H 0.218978 -0.028478 0.367925 0.030 Uiso 1 1 calc R U . . .
C22 C 0.13255(18) -0.1888(4) 0.34904(12) 0.0210(7) Uani 1 1 d . . . . .
C23 C 0.09706(19) -0.2685(4) 0.30909(12) 0.0232(8) Uani 1 1 d . . . . .
C24 C 0.1244(2) -0.2450(4) 0.26400(12) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.2314(2) -0.3399(4) 0.54861(12) 0.0288(8) Uani 1 1 d . . . . .
H25 H 0.175204 -0.320859 0.546773 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2607(2) -0.4721(5) 0.56831(13) 0.0371(10) Uani 1 1 d . . . . .
H26 H 0.225158 -0.542773 0.579841 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3425(2) -0.5002(5) 0.57103(14) 0.0405(10) Uani 1 1 d . . . . .
H27 H 0.363792 -0.589818 0.584877 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3925(2) -0.3978(4) 0.55357(14) 0.0363(10) Uani 1 1 d . . . . .
H28 H 0.448647 -0.416285 0.554865 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3605(2) -0.2669(4) 0.53401(12) 0.0272(8) Uani 1 1 d . . . . .
C31 C 0.4059(2) -0.1519(4) 0.51333(13) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.462341 -0.156402 0.511665 0.036 Uiso 1 1 calc R U . . .
C32 C 0.33189(19) 0.1668(4) 0.46052(12) 0.0253(8) Uani 1 1 d . . . . .
C33 C 0.34882(19) 0.3054(4) 0.43431(12) 0.0238(8) Uani 1 1 d . . . . .
C34 C 0.40357(19) 0.3130(4) 0.39974(12) 0.0226(8) Uani 1 1 d . . . . .
C35 C 0.4448(2) 0.1858(4) 0.38301(13) 0.0301(9) Uani 1 1 d . . . . .
H35 H 0.435873 0.090179 0.395744 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4962(2) 0.1999(4) 0.34944(13) 0.0326(9) Uani 1 1 d . . . . .
H36 H 0.522275 0.113527 0.339207 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5125(2) 0.3401(4) 0.32896(13) 0.0281(8) Uani 1 1 d . . . . .
C38 C 0.5649(2) 0.3564(5) 0.29397(14) 0.0371(10) Uani 1 1 d . . . . .
H38 H 0.591749 0.271511 0.283350 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5780(2) 0.4941(5) 0.27466(14) 0.0414(11) Uani 1 1 d . . . . .
H39 H 0.613267 0.502828 0.250681 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5404(2) 0.6191(5) 0.28991(13) 0.0367(10) Uani 1 1 d . . . . .
H40 H 0.550250 0.713105 0.276362 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4879(2) 0.6099(4) 0.32494(13) 0.0298(9) Uani 1 1 d . . . . .
C42 C 0.4470(2) 0.7372(4) 0.34117(14) 0.0383(10) Uani 1 1 d . . . . .
H42 H 0.457479 0.832620 0.328780 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3944(2) 0.7253(4) 0.37324(14) 0.0371(10) Uani 1 1 d . . . . .
H43 H 0.368309 0.811957 0.383197 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3768(2) 0.5834(4) 0.39290(13) 0.0287(8) Uani 1 1 d . . . . .
C45 C 0.3203(2) 0.5689(4) 0.42551(13) 0.0324(9) Uani 1 1 d . . . . .
H45 H 0.291080 0.653645 0.434145 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3068(2) 0.4325(4) 0.44517(13) 0.0316(9) Uani 1 1 d . . . . .
H46 H 0.267461 0.424820 0.466881 0.038 Uiso 1 1 calc R U . . .
C47 C 0.41756(19) 0.4545(4) 0.37917(12) 0.0238(8) Uani 1 1 d . . . . .
C48 C 0.47299(19) 0.4677(4) 0.34432(12) 0.0269(8) Uani 1 1 d . . . . .
C49 C -0.0867(3) -0.3679(6) 0.51812(16) 0.0632(14) Uani 1 1 d . . . . .
H49A H -0.144078 -0.352069 0.521036 0.095 Uiso 1 1 calc R U . . .
H49B H -0.071077 -0.312235 0.490981 0.095 Uiso 1 1 calc R U . . .
H49C H -0.076715 -0.474240 0.513731 0.095 Uiso 1 1 calc R U . . .
C50 C -0.0856(3) -0.2563(6) 0.59922(16) 0.0571(13) Uani 1 1 d . . . . .
H50A H -0.143103 -0.259339 0.588439 0.086 Uiso 1 1 calc R U . . .
H50B H -0.075101 -0.317697 0.627524 0.086 Uiso 1 1 calc R U . . .
H50C H -0.069435 -0.153347 0.606480 0.086 Uiso 1 1 calc R U . . .
C51 C -0.0387(2) -0.3150(5) 0.56161(15) 0.0421(11) Uani 1 1 d . . . . .
C52 C 0.7824(3) 0.8718(5) 0.19123(17) 0.0550(13) Uani 1 1 d . . . . .
H52A H 0.799518 0.974121 0.185661 0.083 Uiso 1 1 calc R U . . .
H52B H 0.828479 0.813764 0.205001 0.083 Uiso 1 1 calc R U . . .
H52C H 0.761022 0.826708 0.161341 0.083 Uiso 1 1 calc R U . . .
C53 C 0.6940(2) 1.0190(4) 0.24260(15) 0.0437(11) Uani 1 1 d . . . . .
H53A H 0.724681 1.098667 0.229172 0.065 Uiso 1 1 calc R U . . .
H53B H 0.636432 1.034627 0.233803 0.065 Uiso 1 1 calc R U . . .
H53C H 0.704779 1.020195 0.276946 0.065 Uiso 1 1 calc R U . . .
C54 C 0.7184(2) 0.8733(5) 0.22429(14) 0.0346(9) Uani 1 1 d . . . . .


_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 N1 1.952(3) . ?
Fe1 N2 1.862(3) . ?
Fe1 N4 1.959(3) . ?
Fe1 N5 1.861(3) . ?
Fe1 O1 1.954(2) . ?
Fe1 O2 1.972(2) . ?
N1 C2 1.343(4) . ?
N1 C6 1.374(4) . ?
N2 N3 1.388(4) . ?
N2 C7 1.294(4) . ?
N3 C8 1.326(4) . ?
N4 C25 1.340(4) . ?
N4 C30 1.370(4) . ?
N5 N6 1.388(4) . ?
N5 C31 1.293(4) . ?
N6 C32 1.327(4) . ?
O1 C8 1.290(4) . ?
O2 C32 1.285(4) . ?
O3 C51 1.213(5) . ?
O4 C54 1.210(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
C6 C7 1.439(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.485(5) . ?
C9 C10 1.391(5) . ?
C9 C22 1.416(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C12 C13 1.436(5) . ?
C12 C23 1.424(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.328(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.435(6) . ?
C15 C16 1.395(5) . ?
C15 C24 1.426(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(5) . ?
C19 C20 1.433(5) . ?
C19 C24 1.416(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.345(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.437(5) . ?
C22 C23 1.425(5) . ?
C23 C24 1.425(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9500 . ?
C28 C30 1.386(5) . ?
C30 C31 1.442(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.494(5) . ?
C33 C34 1.413(4) . ?
C33 C46 1.391(5) . ?
C34 C35 1.441(5) . ?
C34 C47 1.429(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.426(5) . ?
C37 C38 1.400(5) . ?
C37 C48 1.414(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(5) . ?
C41 C42 1.434(5) . ?
C41 C48 1.424(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.335(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.435(5) . ?
C44 C45 1.397(5) . ?
C44 C47 1.418(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.430(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C51 1.489(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.488(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C54 1.494(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.482(6) . ?

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
N1 Fe1 N4 92.33(12) . . ?
N1 Fe1 O1 161.82(10) . . ?
N1 Fe1 O2 93.12(11) . . ?
N2 Fe1 N1 81.24(12) . . ?
N2 Fe1 N4 100.75(12) . . ?
N2 Fe1 O1 80.62(10) . . ?
N2 Fe1 O2 97.51(11) . . ?
N4 Fe1 O2 161.54(10) . . ?
N5 Fe1 N1 101.27(12) . . ?
N5 Fe1 N2 176.73(12) . . ?
N5 Fe1 N4 81.31(12) . . ?
N5 Fe1 O1 96.82(11) . . ?
N5 Fe1 O2 80.33(11) . . ?
O1 Fe1 N4 92.19(11) . . ?
O1 Fe1 O2 88.09(10) . . ?
C2 N1 Fe1 129.1(3) . . ?
C2 N1 C6 118.1(3) . . ?
C6 N1 Fe1 112.8(2) . . ?
N3 N2 Fe1 118.4(2) . . ?
C7 N2 Fe1 119.9(2) . . ?
C7 N2 N3 121.6(3) . . ?
C8 N3 N2 106.7(3) . . ?
C25 N4 Fe1 128.7(2) . . ?
C25 N4 C30 118.8(3) . . ?
C30 N4 Fe1 112.5(2) . . ?
N6 N5 Fe1 118.5(2) . . ?
C31 N5 Fe1 119.8(2) . . ?
C31 N5 N6 121.6(3) . . ?
C32 N6 N5 107.0(3) . . ?
C8 O1 Fe1 109.7(2) . . ?
C32 O2 Fe1 109.6(2) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 121.3(3) . . ?
N1 C6 C7 113.5(3) . . ?
C5 C6 C7 125.2(3) . . ?
N2 C7 C6 112.6(3) . . ?
N2 C7 H7 123.7 . . ?
C6 C7 H7 123.7 . . ?
N3 C8 C9 117.6(3) . . ?
O1 C8 N3 124.5(3) . . ?
O1 C8 C9 117.9(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C22 120.2(3) . . ?
C22 C9 C8 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 C23 119.5(3) . . ?
C23 C12 C13 118.4(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 122.8(4) . . ?
C16 C15 C24 118.8(4) . . ?
C24 C15 C14 118.4(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 122.7(3) . . ?
C18 C19 C24 119.1(3) . . ?
C24 C19 C20 118.1(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(3) . . ?
C22 C21 H21 119.2 . . ?
C9 C22 C21 124.1(3) . . ?
C9 C22 C23 118.1(3) . . ?
C23 C22 C21 117.8(3) . . ?
C12 C23 C22 120.2(3) . . ?
C12 C23 C24 119.5(3) . . ?
C24 C23 C22 120.3(3) . . ?
C19 C24 C15 119.7(3) . . ?
C19 C24 C23 120.2(3) . . ?
C23 C24 C15 120.0(3) . . ?
N4 C25 H25 119.0 . . ?
N4 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C30 119.5(3) . . ?
C30 C28 H28 120.2 . . ?
N4 C30 C28 121.1(3) . . ?
N4 C30 C31 113.7(3) . . ?
C28 C30 C31 125.2(3) . . ?
N5 C31 C30 112.6(3) . . ?
N5 C31 H31 123.7 . . ?
C30 C31 H31 123.7 . . ?
N6 C32 C33 118.5(3) . . ?
O2 C32 N6 124.4(3) . . ?
O2 C32 C33 117.1(3) . . ?
C34 C33 C32 124.0(3) . . ?
C46 C33 C32 116.5(3) . . ?
C46 C33 C34 119.5(3) . . ?
C33 C34 C35 123.9(3) . . ?
C33 C34 C47 118.3(3) . . ?
C47 C34 C35 117.8(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.3(4) . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 122.9(4) . . ?
C38 C37 C48 118.8(3) . . ?
C48 C37 C36 118.3(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.1(4) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 C48 118.6(4) . . ?
C48 C41 C42 118.8(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 C47 118.9(3) . . ?
C47 C44 C43 119.6(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C33 C46 H46 118.9 . . ?
C45 C46 C33 122.2(3) . . ?
C45 C46 H46 118.9 . . ?
C34 C47 C48 120.2(3) . . ?
C44 C47 C34 120.7(3) . . ?
C44 C47 C48 119.1(3) . . ?
C37 C48 C41 120.0(3) . . ?
C37 C48 C47 120.2(3) . . ?
C41 C48 C47 119.7(3) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O3 C51 C49 121.9(4) . . ?
O3 C51 C50 122.1(4) . . ?
C50 C51 C49 115.9(4) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O4 C54 C52 120.9(4) . . ?
O4 C54 C53 121.0(4) . . ?
C53 C54 C52 118.0(4) . . ?

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
Fe1 N1 C2 C3 179.3(3) . . . . ?
Fe1 N1 C6 C5 -179.2(3) . . . . ?
Fe1 N1 C6 C7 1.3(4) . . . . ?
Fe1 N2 N3 C8 0.1(3) . . . . ?
Fe1 N2 C7 C6 -1.3(4) . . . . ?
Fe1 N4 C25 C26 -179.4(3) . . . . ?
Fe1 N4 C30 C28 179.2(3) . . . . ?
Fe1 N4 C30 C31 -2.1(4) . . . . ?
Fe1 N5 N6 C32 1.1(4) . . . . ?
Fe1 N5 C31 C30 1.0(4) . . . . ?
Fe1 O1 C8 N3 -0.1(4) . . . . ?
Fe1 O1 C8 C9 -177.9(2) . . . . ?
Fe1 O2 C32 N6 -4.7(4) . . . . ?
Fe1 O2 C32 C33 178.5(2) . . . . ?
N1 Fe1 N2 N3 178.7(3) . . . . ?
N1 Fe1 N2 C7 1.6(3) . . . . ?
N1 Fe1 N5 N6 -94.0(2) . . . . ?
N1 Fe1 N5 C31 88.9(3) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
N1 C6 C7 N2 -0.1(4) . . . . ?
N2 N3 C8 O1 0.1(4) . . . . ?
N2 N3 C8 C9 177.9(3) . . . . ?
N3 N2 C7 C6 -178.3(3) . . . . ?
N3 C8 C9 C10 -39.9(4) . . . . ?
N3 C8 C9 C22 141.8(3) . . . . ?
N4 Fe1 N2 N3 -90.6(2) . . . . ?
N4 Fe1 N2 C7 92.3(3) . . . . ?
N4 Fe1 N5 N6 175.3(3) . . . . ?
N4 Fe1 N5 C31 -1.8(3) . . . . ?
N4 C25 C26 C27 0.0(6) . . . . ?
N4 C30 C31 N5 0.8(5) . . . . ?
N5 N6 C32 O2 2.6(5) . . . . ?
N5 N6 C32 C33 179.4(3) . . . . ?
N6 N5 C31 C30 -176.0(3) . . . . ?
N6 C32 C33 C34 38.5(5) . . . . ?
N6 C32 C33 C46 -142.0(3) . . . . ?
O1 Fe1 N2 N3 -0.1(2) . . . . ?
O1 Fe1 N2 C7 -177.2(3) . . . . ?
O1 Fe1 N5 N6 84.2(2) . . . . ?
O1 Fe1 N5 C31 -92.9(3) . . . . ?
O1 C8 C9 C10 138.0(3) . . . . ?
O1 C8 C9 C22 -40.3(5) . . . . ?
O2 Fe1 N2 N3 86.7(2) . . . . ?
O2 Fe1 N2 C7 -90.4(3) . . . . ?
O2 Fe1 N5 N6 -2.7(2) . . . . ?
O2 Fe1 N5 C31 -179.8(3) . . . . ?
O2 C32 C33 C34 -144.5(3) . . . . ?
O2 C32 C33 C46 35.1(5) . . . . ?
C2 N1 C6 C5 0.8(5) . . . . ?
C2 N1 C6 C7 -178.7(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 N1 0.0(6) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
C5 C6 C7 N2 -179.5(3) . . . . ?
C6 N1 C2 C3 -0.8(5) . . . . ?
C7 N2 N3 C8 177.1(3) . . . . ?
C8 C9 C10 C11 -176.0(3) . . . . ?
C8 C9 C22 C21 -5.7(5) . . . . ?
C8 C9 C22 C23 176.0(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C9 C22 C23 C12 1.1(5) . . . . ?
C9 C22 C23 C24 179.9(3) . . . . ?
C10 C9 C22 C21 176.1(3) . . . . ?
C10 C9 C22 C23 -2.3(5) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
C10 C11 C12 C23 -0.1(5) . . . . ?
C11 C12 C13 C14 179.5(4) . . . . ?
C11 C12 C23 C22 0.0(5) . . . . ?
C11 C12 C23 C24 -178.7(3) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C12 C23 C24 C15 -1.4(5) . . . . ?
C12 C23 C24 C19 177.4(3) . . . . ?
C13 C12 C23 C22 -179.4(3) . . . . ?
C13 C12 C23 C24 1.8(5) . . . . ?
C13 C14 C15 C16 -178.1(4) . . . . ?
C13 C14 C15 C24 0.5(6) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
C14 C15 C24 C19 -178.6(3) . . . . ?
C14 C15 C24 C23 0.3(5) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C15 C24 C19 0.1(5) . . . . ?
C16 C15 C24 C23 179.0(3) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 -179.1(4) . . . . ?
C17 C18 C19 C24 -0.9(5) . . . . ?
C18 C19 C20 C21 179.4(3) . . . . ?
C18 C19 C24 C15 0.6(5) . . . . ?
C18 C19 C24 C23 -178.2(3) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C19 C24 C15 178.9(3) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 C9 -178.6(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C12 -177.3(3) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C9 C10 C11 2.3(5) . . . . ?
C22 C23 C24 C15 179.8(3) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C23 C12 C13 C14 -1.1(6) . . . . ?
C24 C15 C16 C17 -0.5(6) . . . . ?
C24 C19 C20 C21 1.2(5) . . . . ?
C25 N4 C30 C28 -1.2(5) . . . . ?
C25 N4 C30 C31 177.5(3) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C26 C27 C28 C30 0.8(6) . . . . ?
C27 C28 C30 N4 0.3(6) . . . . ?
C27 C28 C30 C31 -178.3(4) . . . . ?
C28 C30 C31 N5 179.5(4) . . . . ?
C30 N4 C25 C26 1.1(5) . . . . ?
C31 N5 N6 C32 178.2(3) . . . . ?
C32 C33 C34 C35 5.1(5) . . . . ?
C32 C33 C34 C47 -176.6(3) . . . . ?
C32 C33 C46 C45 176.2(3) . . . . ?
C33 C34 C35 C36 179.4(3) . . . . ?
C33 C34 C47 C44 -0.6(5) . . . . ?
C33 C34 C47 C48 179.5(3) . . . . ?
C34 C33 C46 C45 -4.2(5) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C34 C47 C48 C37 1.9(5) . . . . ?
C34 C47 C48 C41 -178.4(3) . . . . ?
C35 C34 C47 C44 177.9(3) . . . . ?
C35 C34 C47 C48 -2.1(5) . . . . ?
C35 C36 C37 C38 -179.4(4) . . . . ?
C35 C36 C37 C48 -0.4(5) . . . . ?
C36 C37 C38 C39 179.1(4) . . . . ?
C36 C37 C48 C41 179.7(3) . . . . ?
C36 C37 C48 C47 -0.6(5) . . . . ?
C37 C38 C39 C40 0.7(6) . . . . ?
C38 C37 C48 C41 -1.3(5) . . . . ?
C38 C37 C48 C47 178.4(3) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C39 C40 C41 C42 -179.1(4) . . . . ?
C39 C40 C41 C48 -0.9(5) . . . . ?
C40 C41 C42 C43 177.1(4) . . . . ?
C40 C41 C48 C37 1.7(5) . . . . ?
C40 C41 C48 C47 -178.0(3) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C41 C48 C37 180.0(3) . . . . ?
C42 C41 C48 C47 0.3(5) . . . . ?
C42 C43 C44 C45 -178.2(4) . . . . ?
C42 C43 C44 C47 1.9(6) . . . . ?
C43 C44 C45 C46 -177.5(3) . . . . ?
C43 C44 C47 C34 177.3(3) . . . . ?
C43 C44 C47 C48 -2.7(5) . . . . ?
C44 C45 C46 C33 1.0(6) . . . . ?
C44 C47 C48 C37 -178.1(3) . . . . ?
C44 C47 C48 C41 1.6(5) . . . . ?
C45 C44 C47 C34 -2.6(5) . . . . ?
C45 C44 C47 C48 177.4(3) . . . . ?
C46 C33 C34 C35 -174.5(3) . . . . ?
C46 C33 C34 C47 3.9(5) . . . . ?
C47 C34 C35 C36 1.1(5) . . . . ?
C47 C44 C45 C46 2.4(5) . . . . ?
C48 C37 C38 C39 0.1(5) . . . . ?
C48 C41 C42 C43 -1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.516
####################################################################### 
# 
# 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_exp_6954
_database_code_depnum_ccdc_archive 'CCDC 2338649'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H44 Fe N6 O4'
_chemical_formula_weight         896.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   16.9572(5)
_cell_length_b                   8.8976(2)
_cell_length_c                   29.1652(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.151(2)
_cell_angle_gamma                90
_cell_volume                     4382.63(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4896
_cell_measurement_theta_min      3.7960
_cell_measurement_theta_max      64.9490
_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.207
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15715
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.832
_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             7190
_reflns_number_gt                5643
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0550P)²+3.6268P]
 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         7190
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_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 0.25591(3) -0.05504(5) 0.50337(2) 0.02716(14) Uani 1 1 d . . . . .
N1 N 0.24271(19) 0.0396(3) 0.56848(9) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.14026(18) -0.0530(3) 0.50492(8) 0.0366(7) Uani 1 1 d . . . . .
N3 N 0.09259(17) -0.1041(3) 0.46657(9) 0.0383(7) Uani 1 1 d . . . . .
N4 N 0.30089(19) -0.2632(3) 0.53152(9) 0.0392(7) Uani 1 1 d . . . . .
N5 N 0.36717(17) -0.0496(3) 0.48971(9) 0.0351(6) Uani 1 1 d . . . . .
N6 N 0.39311(15) 0.0687(3) 0.46409(9) 0.0344(6) Uani 1 1 d . . . . .
O1 O 0.21733(14) -0.1434(3) 0.44256(7) 0.0391(6) Uani 1 1 d . . . . .
O2 O 0.26522(13) 0.1476(3) 0.47253(7) 0.0364(5) Uani 1 1 d . . . . .
O3 O 0.0141(2) -0.2320(8) 0.58575(14) 0.162(3) Uani 1 1 d . . . . .
O4 O 0.68656(16) 0.7832(3) 0.24200(8) 0.0472(6) Uani 1 1 d . . . . .
C1 C 0.3822(3) 0.0748(4) 0.59258(13) 0.0593(12) Uani 1 1 d . . . . .
H1A H 0.3962 -0.0320 0.5920 0.089 Uiso 1 1 calc R U . . .
H1B H 0.4155 0.1255 0.6171 0.089 Uiso 1 1 calc R U . . .
H1C H 0.3906 0.1206 0.5629 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2976(3) 0.0905(4) 0.60137(12) 0.0517(11) Uani 1 1 d . . . . .
C3 C 0.2760(4) 0.1544(4) 0.64183(13) 0.0667(14) Uani 1 1 d . . . . .
H3A H 0.3160 0.1889 0.6643 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1980(4) 0.1686(5) 0.64976(13) 0.0775(17) Uani 1 1 d . . . . .
H4A H 0.1833 0.2118 0.6775 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1413(3) 0.1185(5) 0.61646(12) 0.0629(13) Uani 1 1 d . . . . .
H5A H 0.0866 0.1269 0.6209 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1649(3) 0.0555(4) 0.57613(11) 0.0487(10) Uani 1 1 d . . . . .
C7 C 0.1083(2) 0.0060(4) 0.53916(11) 0.0445(9) Uani 1 1 d . . . . .
H7A H 0.0527 0.0161 0.5400 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1412(2) -0.1485(3) 0.43618(11) 0.0357(8) Uani 1 1 d . . . . .
C9 C 0.1055(2) -0.2106(4) 0.39182(11) 0.0353(8) Uani 1 1 d . . . . .
C10 C 0.0428(2) -0.3117(4) 0.39251(12) 0.0430(9) Uani 1 1 d . . . . .
H10A H 0.0221 -0.3334 0.4210 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0100(2) -0.3810(4) 0.35311(12) 0.0440(9) Uani 1 1 d . . . . .
H11A H -0.0321 -0.4506 0.3549 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0379(2) -0.3502(4) 0.31064(12) 0.0395(8) Uani 1 1 d . . . . .
C13 C 0.0061(2) -0.4203(4) 0.26846(13) 0.0474(9) Uani 1 1 d . . . . .
H13A H -0.0361 -0.4902 0.2695 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0338(2) -0.3905(4) 0.22800(13) 0.0483(9) Uani 1 1 d . . . . .
H14A H 0.0114 -0.4401 0.2011 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0972(2) -0.2847(4) 0.22447(11) 0.0420(8) Uani 1 1 d . . . . .
C16 C 0.1261(3) -0.2486(5) 0.18258(12) 0.0531(10) Uani 1 1 d . . . . .
H16A H 0.1051 -0.2975 0.1552 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1851(3) -0.1423(5) 0.18065(12) 0.0564(11) Uani 1 1 d . . . . .
H17A H 0.2039 -0.1183 0.1518 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2172(2) -0.0705(4) 0.21975(11) 0.0472(9) Uani 1 1 d . . . . .
H18A H 0.2574 0.0028 0.2176 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1909(2) -0.1044(4) 0.26271(11) 0.0368(8) Uani 1 1 d . . . . .
C20 C 0.2230(2) -0.0334(4) 0.30408(11) 0.0377(8) Uani 1 1 d . . . . .
H20A H 0.2635 0.0396 0.3025 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1975(2) -0.0672(4) 0.34543(11) 0.0341(7) Uani 1 1 d . . . . .
H21A H 0.2209 -0.0188 0.3723 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1351(2) -0.1757(3) 0.34948(10) 0.0328(7) Uani 1 1 d . . . . .
C23 C 0.10090(19) -0.2454(3) 0.30877(11) 0.0317(7) Uani 1 1 d . . . . .
C24 C 0.1304(2) -0.2126(4) 0.26534(10) 0.0345(7) Uani 1 1 d . . . . .
C25 C 0.1765(3) -0.3626(5) 0.55417(13) 0.0661(13) Uani 1 1 d . . . . .
H25A H 0.1656 -0.2780 0.5742 0.099 Uiso 1 1 calc R U . . .
H25B H 0.1565 -0.4556 0.5669 0.099 Uiso 1 1 calc R U . . .
H25C H 0.1502 -0.3455 0.5233 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2638(3) -0.3757(4) 0.55133(11) 0.0554(12) Uani 1 1 d . . . . .
C27 C 0.3059(4) -0.5020(5) 0.56830(14) 0.0825(19) Uani 1 1 d . . . . .
H27A H 0.2788 -0.5806 0.5823 0.099 Uiso 1 1 calc R U . . .
C28 C 0.3855(4) -0.5142(5) 0.56500(16) 0.0844(19) Uani 1 1 d . . . . .
H28A H 0.4141 -0.5983 0.5778 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4235(3) -0.4033(4) 0.54288(14) 0.0624(13) Uani 1 1 d . . . . .
H29A H 0.4783 -0.4111 0.5390 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3798(2) -0.2786(4) 0.52627(11) 0.0421(9) Uani 1 1 d . . . . .
C31 C 0.4150(2) -0.1587(4) 0.50170(11) 0.0383(8) Uani 1 1 d . . . . .
H31A H 0.4688 -0.1599 0.4949 0.046 Uiso 1 1 calc R U . . .
C32 C 0.33301(19) 0.1644(4) 0.45672(10) 0.0316(7) Uani 1 1 d . . . . .
C33 C 0.34670(19) 0.3044(4) 0.43035(10) 0.0334(7) Uani 1 1 d . . . . .
C34 C 0.39905(19) 0.3173(4) 0.39553(10) 0.0319(7) Uani 1 1 d . . . . .
C35 C 0.4405(2) 0.1932(4) 0.37699(11) 0.0376(8) Uani 1 1 d . . . . .
H35A H 0.4325 0.0948 0.3883 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4905(2) 0.2127(4) 0.34394(11) 0.0385(8) Uani 1 1 d . . . . .
H36A H 0.5159 0.1273 0.3324 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5065(2) 0.3580(4) 0.32585(11) 0.0373(8) Uani 1 1 d . . . . .
C38 C 0.5594(2) 0.3813(4) 0.29247(12) 0.0432(8) Uani 1 1 d . . . . .
H38A H 0.5871 0.2982 0.2812 0.052 Uiso 1 1 calc R U . . .
C39 C 0.5719(2) 0.5232(4) 0.27562(13) 0.0458(9) Uani 1 1 d . . . . .
H39A H 0.6076 0.5365 0.2527 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5334(2) 0.6456(4) 0.29163(12) 0.0447(9) Uani 1 1 d . . . . .
H40A H 0.5433 0.7426 0.2798 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4799(2) 0.6296(4) 0.32502(11) 0.0377(8) Uani 1 1 d . . . . .
C42 C 0.4368(2) 0.7536(4) 0.34205(12) 0.0422(9) Uani 1 1 d . . . . .
H42A H 0.4454 0.8516 0.3305 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3853(2) 0.7357(4) 0.37338(12) 0.0422(9) Uani 1 1 d . . . . .
H43A H 0.3581 0.8207 0.3838 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3702(2) 0.5896(4) 0.39178(11) 0.0363(8) Uani 1 1 d . . . . .
C45 C 0.3158(2) 0.5704(4) 0.42434(11) 0.0375(8) Uani 1 1 d . . . . .
H45A H 0.2863 0.6539 0.4337 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3048(2) 0.4306(4) 0.44297(11) 0.0379(8) Uani 1 1 d . . . . .
H46A H 0.2674 0.4197 0.4651 0.045 Uiso 1 1 calc R U . . .
C47 C 0.41142(19) 0.4629(4) 0.37651(10) 0.0328(7) Uani 1 1 d . . . . .
C48 C 0.46581(19) 0.4832(4) 0.34244(11) 0.0339(7) Uani 1 1 d . . . . .
C49 C -0.0751(3) -0.3304(6) 0.52683(15) 0.0726(14) Uani 1 1 d . . . . .
H49A H -0.0279 -0.3396 0.5099 0.109 Uiso 1 1 calc R U . . .
H49B H -0.1121 -0.2588 0.5110 0.109 Uiso 1 1 calc R U . . .
H49C H -0.1007 -0.4287 0.5283 0.109 Uiso 1 1 calc R U . . .
C50 C -0.1127(2) -0.2742(5) 0.60700(14) 0.0538(10) Uani 1 1 d . . . . .
H50A H -0.0890 -0.2433 0.6374 0.081 Uiso 1 1 calc R U . . .
H50B H -0.1353 -0.3751 0.6090 0.081 Uiso 1 1 calc R U . . .
H50C H -0.1546 -0.2031 0.5963 0.081 Uiso 1 1 calc R U . . .
C51 C -0.0516(3) -0.2757(6) 0.57431(15) 0.0645(13) Uani 1 1 d . . . . .
C52 C 0.7792(3) 0.9030(5) 0.19839(14) 0.0536(10) Uani 1 1 d . . . . .
H52A H 0.7918 0.7998 0.1898 0.080 Uiso 1 1 calc R U . . .
H52B H 0.8266 0.9510 0.2135 0.080 Uiso 1 1 calc R U . . .
H52C H 0.7607 0.9598 0.1707 0.080 Uiso 1 1 calc R U . . .
C53 C 0.6899(2) 1.0477(4) 0.24893(13) 0.0460(9) Uani 1 1 d . . . . .
H53A H 0.6498 1.0308 0.2705 0.069 Uiso 1 1 calc R U . . .
H53B H 0.6675 1.1102 0.2233 0.069 Uiso 1 1 calc R U . . .
H53C H 0.7357 1.0989 0.2648 0.069 Uiso 1 1 calc R U . . .
C54 C 0.7155(2) 0.9003(4) 0.23079(11) 0.0370(8) Uani 1 1 d . . . . .


_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 1.964(3) . ?
Fe1 N2 1.966(3) . ?
Fe1 O1 1.996(2) . ?
Fe1 O2 2.027(2) . ?
Fe1 N1 2.107(3) . ?
Fe1 N4 2.139(3) . ?
N1 C2 1.353(5) . ?
N1 C6 1.365(5) . ?
N2 C7 1.290(4) . ?
N2 N3 1.396(4) . ?
N3 C8 1.324(4) . ?
N4 C26 1.340(5) . ?
N4 C30 1.367(5) . ?
N5 C31 1.293(4) . ?
N5 N6 1.385(4) . ?
N6 C32 1.330(4) . ?
O1 C8 1.288(4) . ?
O2 C32 1.285(4) . ?
O3 C51 1.198(5) . ?
O4 C54 1.209(4) . ?
C1 C2 1.487(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(6) . ?
C3 C4 1.370(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.485(5) . ?
C9 C10 1.394(5) . ?
C9 C22 1.409(4) . ?
C10 C11 1.377(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11A 0.9500 . ?
C12 C23 1.422(5) . ?
C12 C13 1.440(5) . ?
C13 C14 1.336(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.439(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C24 1.424(5) . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.400(5) . ?
C18 H18A 0.9500 . ?
C19 C24 1.414(5) . ?
C19 C20 1.426(5) . ?
C20 C21 1.352(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.445(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.417(4) . ?
C23 C24 1.433(4) . ?
C25 C26 1.495(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.398(7) . ?
C27 C28 1.365(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.371(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.444(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.493(5) . ?
C33 C46 1.396(5) . ?
C33 C34 1.412(4) . ?
C34 C47 1.432(4) . ?
C34 C35 1.441(5) . ?
C35 C36 1.351(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.432(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.397(5) . ?
C37 C48 1.418(5) . ?
C38 C39 1.379(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.396(5) . ?
C40 H40A 0.9500 . ?
C41 C48 1.427(5) . ?
C41 C42 1.437(5) . ?
C42 C43 1.329(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.438(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(5) . ?
C44 C47 1.419(4) . ?
C45 C46 1.377(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.426(5) . ?
C49 C51 1.488(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.470(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C54 1.498(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.493(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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 N2 169.47(10) . . ?
N5 Fe1 O1 94.22(10) . . ?
N2 Fe1 O1 77.05(10) . . ?
N5 Fe1 O2 76.90(10) . . ?
N2 Fe1 O2 96.88(10) . . ?
O1 Fe1 O2 89.33(9) . . ?
N5 Fe1 N1 110.77(12) . . ?
N2 Fe1 N1 77.81(12) . . ?
O1 Fe1 N1 154.86(11) . . ?
O2 Fe1 N1 93.63(10) . . ?
N5 Fe1 N4 77.48(11) . . ?
N2 Fe1 N4 108.74(11) . . ?
O1 Fe1 N4 94.43(10) . . ?
O2 Fe1 N4 154.31(11) . . ?
N1 Fe1 N4 93.62(10) . . ?
C2 N1 C6 117.6(3) . . ?
C2 N1 Fe1 130.6(3) . . ?
C6 N1 Fe1 111.8(2) . . ?
C7 N2 N3 120.0(3) . . ?
C7 N2 Fe1 120.7(3) . . ?
N3 N2 Fe1 119.06(18) . . ?
C8 N3 N2 106.4(3) . . ?
C26 N4 C30 118.3(3) . . ?
C26 N4 Fe1 130.4(3) . . ?
C30 N4 Fe1 111.3(2) . . ?
C31 N5 N6 119.6(3) . . ?
C31 N5 Fe1 121.2(2) . . ?
N6 N5 Fe1 119.1(2) . . ?
C32 N6 N5 107.3(3) . . ?
C8 O1 Fe1 112.75(19) . . ?
C32 O2 Fe1 111.75(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.5(5) . . ?
N1 C2 C1 117.3(3) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
N1 C6 C5 122.3(4) . . ?
N1 C6 C7 115.6(3) . . ?
C5 C6 C7 122.0(4) . . ?
N2 C7 C6 113.9(3) . . ?
N2 C7 H7A 123.1 . . ?
C6 C7 H7A 123.1 . . ?
O1 C8 N3 124.7(3) . . ?
O1 C8 C9 117.7(3) . . ?
N3 C8 C9 117.6(3) . . ?
C10 C9 C22 119.1(3) . . ?
C10 C9 C8 118.7(3) . . ?
C22 C9 C8 122.1(3) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C23 118.7(3) . . ?
C11 C12 C13 122.9(3) . . ?
C23 C12 C13 118.4(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C24 119.1(4) . . ?
C16 C15 C14 122.5(3) . . ?
C24 C15 C14 118.5(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C24 119.1(3) . . ?
C18 C19 C20 122.3(3) . . ?
C24 C19 C20 118.7(3) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C9 C22 C23 119.2(3) . . ?
C9 C22 C21 122.7(3) . . ?
C23 C22 C21 118.1(3) . . ?
C22 C23 C12 120.4(3) . . ?
C22 C23 C24 120.2(3) . . ?
C12 C23 C24 119.4(3) . . ?
C19 C24 C15 119.7(3) . . ?
C19 C24 C23 119.9(3) . . ?
C15 C24 C23 120.3(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 120.6(5) . . ?
N4 C26 C25 118.1(4) . . ?
C27 C26 C25 121.3(4) . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
N4 C30 C29 122.4(4) . . ?
N4 C30 C31 115.7(3) . . ?
C29 C30 C31 121.9(4) . . ?
N5 C31 C30 114.3(3) . . ?
N5 C31 H31A 122.9 . . ?
C30 C31 H31A 122.9 . . ?
O2 C32 N6 124.4(3) . . ?
O2 C32 C33 117.9(3) . . ?
N6 C32 C33 117.7(3) . . ?
C46 C33 C34 119.5(3) . . ?
C46 C33 C32 115.4(3) . . ?
C34 C33 C32 125.1(3) . . ?
C33 C34 C47 118.4(3) . . ?
C33 C34 C35 124.6(3) . . ?
C47 C34 C35 117.0(3) . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C37 122.1(3) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C38 C37 C48 119.0(3) . . ?
C38 C37 C36 123.0(3) . . ?
C48 C37 C36 118.0(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C40 C41 C48 118.8(3) . . ?
C40 C41 C42 123.1(3) . . ?
C48 C41 C42 118.1(3) . . ?
C43 C42 C41 122.1(3) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 118.9 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C47 119.5(3) . . ?
C45 C44 C43 121.1(3) . . ?
C47 C44 C43 119.4(3) . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C33 122.1(3) . . ?
C45 C46 H46A 118.9 . . ?
C33 C46 H46A 118.9 . . ?
C44 C47 C48 119.1(3) . . ?
C44 C47 C34 120.2(3) . . ?
C48 C47 C34 120.7(3) . . ?
C37 C48 C47 120.2(3) . . ?
C37 C48 C41 119.6(3) . . ?
C47 C48 C41 120.2(3) . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 C50 120.5(5) . . ?
O3 C51 C49 122.0(5) . . ?
C50 C51 C49 117.5(4) . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C54 C53 121.6(3) . . ?
O4 C54 C52 121.1(3) . . ?
C53 C54 C52 117.3(3) . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_2210
_database_code_depnum_ccdc_archive 'CCDC 2338648'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H44 Fe N6 O4'
_chemical_formula_weight         896.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   17.2074(4)
_cell_length_b                   8.9066(2)
_cell_length_c                   29.2566(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.976(2)
_cell_angle_gamma                90
_cell_volume                     4466.95(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5681
_cell_measurement_theta_min      3.7690
_cell_measurement_theta_max      64.8230

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.146
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21821
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.807
_diffrn_reflns_theta_max         65.301
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             7490
_reflns_number_gt                5380
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0329P)²+3.0496P]
 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         7490
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.001
_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 0.25668(4) -0.05468(7) 0.50179(2) 0.03032(19) Uani 1 1 d . . . . .
N1 N 0.2350(2) 0.0368(4) 0.56991(11) 0.0361(9) Uani 1 1 d . . . . .
N2 N 0.1359(2) -0.0561(4) 0.50344(11) 0.0329(8) Uani 1 1 d . . . . .
N3 N 0.0898(2) -0.1062(4) 0.46516(12) 0.0362(9) Uani 1 1 d . . . . .
N4 N 0.3120(2) -0.2669(4) 0.53083(11) 0.0343(8) Uani 1 1 d . . . . .
N5 N 0.3718(2) -0.0472(4) 0.48605(11) 0.0325(8) Uani 1 1 d . . . . .
N6 N 0.3964(2) 0.0725(4) 0.46033(12) 0.0358(9) Uani 1 1 d . . . . .
O1 O 0.21218(18) -0.1533(3) 0.44134(10) 0.0434(8) Uani 1 1 d . . . . .
O2 O 0.27084(18) 0.1528(3) 0.47005(10) 0.0417(8) Uani 1 1 d . . . . .
O3 O 0.0194(3) -0.2765(8) 0.58008(18) 0.132(2) Uani 1 1 d . . . . .
O4 O 0.6914(2) 0.7880(4) 0.24098(13) 0.0641(11) Uani 1 1 d . . . . .
C1 C 0.3713(3) 0.0763(6) 0.59567(18) 0.0551(14) Uani 1 1 d . . . . .
H1A H 0.3869 -0.0296 0.5966 0.083 Uiso 1 1 calc R U . . .
H1B H 0.4024 0.1317 0.6197 0.083 Uiso 1 1 calc R U . . .
H1C H 0.3800 0.1186 0.5656 0.083 Uiso 1 1 calc R U . . .
C2 C 0.2869(3) 0.0886(5) 0.60335(15) 0.0410(11) Uani 1 1 d . . . . .
C3 C 0.2625(4) 0.1520(6) 0.64339(16) 0.0549(14) Uani 1 1 d . . . . .
H3A H 0.2999 0.1901 0.6663 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1844(4) 0.1593(6) 0.64956(17) 0.0597(15) Uani 1 1 d . . . . .
H4A H 0.1674 0.2004 0.6769 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1310(3) 0.1059(6) 0.61547(16) 0.0520(13) Uani 1 1 d . . . . .
H5A H 0.0767 0.1091 0.6191 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1580(3) 0.0478(5) 0.57598(15) 0.0381(11) Uani 1 1 d . . . . .
C7 C 0.1043(3) -0.0049(5) 0.53805(15) 0.0382(11) Uani 1 1 d . . . . .
H7A H 0.0493 -0.0013 0.5391 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1377(3) -0.1540(5) 0.43508(14) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.1021(3) -0.2140(5) 0.39072(15) 0.0343(10) Uani 1 1 d . . . . .
C10 C 0.0402(3) -0.3144(5) 0.39059(17) 0.0439(12) Uani 1 1 d . . . . .
H10A H 0.0193 -0.3379 0.4187 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0082(3) -0.3808(5) 0.35047(18) 0.0498(13) Uani 1 1 d . . . . .
H11A H -0.0337 -0.4500 0.3515 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0369(3) -0.3468(5) 0.30893(17) 0.0445(12) Uani 1 1 d . . . . .
C13 C 0.0059(3) -0.4144(6) 0.2660(2) 0.0581(15) Uani 1 1 d . . . . .
H13A H -0.0360 -0.4839 0.2662 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0347(3) -0.3813(6) 0.2263(2) 0.0620(16) Uani 1 1 d . . . . .
H14A H 0.0133 -0.4291 0.1990 0.074 Uiso 1 1 calc R U . . .
C15 C 0.0967(3) -0.2760(5) 0.22369(17) 0.0498(13) Uani 1 1 d . . . . .
C16 C 0.1266(4) -0.2367(7) 0.18230(18) 0.0650(17) Uani 1 1 d . . . . .
H16A H 0.1064 -0.2834 0.1546 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1848(4) -0.1313(7) 0.18131(19) 0.0692(17) Uani 1 1 d . . . . .
H17A H 0.2038 -0.1056 0.1528 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2160(3) -0.0625(6) 0.22082(17) 0.0557(14) Uani 1 1 d . . . . .
H18A H 0.2560 0.0105 0.2193 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1892(3) -0.0994(5) 0.26314(15) 0.0416(11) Uani 1 1 d . . . . .
C20 C 0.2205(3) -0.0311(5) 0.30510(15) 0.0408(11) Uani 1 1 d . . . . .
H20A H 0.2606 0.0418 0.3043 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1942(3) -0.0680(5) 0.34551(15) 0.0366(10) Uani 1 1 d . . . . .
H21A H 0.2170 -0.0215 0.3727 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1326(3) -0.1756(4) 0.34912(14) 0.0327(10) Uani 1 1 d . . . . .
C23 C 0.0993(3) -0.2424(4) 0.30779(15) 0.0355(11) Uani 1 1 d . . . . .
C24 C 0.1289(3) -0.2071(5) 0.26507(15) 0.0396(11) Uani 1 1 d . . . . .
C25 C 0.1934(3) -0.3735(6) 0.55535(17) 0.0517(13) Uani 1 1 d . . . . .
H25A H 0.1829 -0.2900 0.5758 0.078 Uiso 1 1 calc R U . . .
H25B H 0.1752 -0.4675 0.5682 0.078 Uiso 1 1 calc R U . . .
H25C H 0.1658 -0.3565 0.5251 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2791(3) -0.3835(5) 0.55086(15) 0.0414(11) Uani 1 1 d . . . . .
C27 C 0.3239(4) -0.5076(5) 0.56645(17) 0.0538(14) Uani 1 1 d . . . . .
H27A H 0.3001 -0.5886 0.5811 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4022(3) -0.5124(6) 0.56051(18) 0.0558(14) Uani 1 1 d . . . . .
H28A H 0.4330 -0.5955 0.5715 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4351(3) -0.3962(5) 0.53866(17) 0.0474(13) Uani 1 1 d . . . . .
H29A H 0.4890 -0.3981 0.5338 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3890(3) -0.2755(5) 0.52369(15) 0.0359(10) Uani 1 1 d . . . . .
C31 C 0.4199(3) -0.1519(5) 0.49860(15) 0.0373(11) Uani 1 1 d . . . . .
H31A H 0.4729 -0.1488 0.4919 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3365(3) 0.1678(5) 0.45354(14) 0.0333(10) Uani 1 1 d . . . . .
C33 C 0.3505(3) 0.3082(5) 0.42728(14) 0.0324(10) Uani 1 1 d . . . . .
C34 C 0.4029(2) 0.3210(4) 0.39279(14) 0.0309(10) Uani 1 1 d . . . . .
C35 C 0.4434(3) 0.1970(5) 0.37417(15) 0.0375(11) Uani 1 1 d . . . . .
H35A H 0.4347 0.0983 0.3849 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4935(3) 0.2182(5) 0.34172(16) 0.0423(11) Uani 1 1 d . . . . .
H36A H 0.5191 0.1332 0.3304 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5098(3) 0.3622(5) 0.32376(15) 0.0375(11) Uani 1 1 d . . . . .
C38 C 0.5626(3) 0.3861(6) 0.29095(17) 0.0471(12) Uani 1 1 d . . . . .
H38A H 0.5898 0.3031 0.2796 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5758(3) 0.5289(6) 0.27461(17) 0.0515(13) Uani 1 1 d . . . . .
H39A H 0.6118 0.5428 0.2521 0.062 Uiso 1 1 calc R U . . .
C40 C 0.5373(3) 0.6513(6) 0.29075(17) 0.0487(13) Uani 1 1 d . . . . .
H40A H 0.5473 0.7486 0.2793 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4837(3) 0.6341(5) 0.32363(15) 0.0378(11) Uani 1 1 d . . . . .
C42 C 0.4419(3) 0.7586(5) 0.34077(17) 0.0464(12) Uani 1 1 d . . . . .
H42A H 0.4512 0.8568 0.3298 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3906(3) 0.7397(5) 0.37139(16) 0.0436(12) Uani 1 1 d . . . . .
H43A H 0.3637 0.8246 0.3818 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3747(3) 0.5944(5) 0.38925(14) 0.0350(10) Uani 1 1 d . . . . .
C45 C 0.3206(3) 0.5737(5) 0.42146(15) 0.0393(11) Uani 1 1 d . . . . .
H45A H 0.2913 0.6569 0.4308 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3092(3) 0.4342(5) 0.43985(15) 0.0386(11) Uani 1 1 d . . . . .
H46A H 0.2721 0.4233 0.4618 0.046 Uiso 1 1 calc R U . . .
C47 C 0.4153(2) 0.4671(5) 0.37428(14) 0.0316(10) Uani 1 1 d . . . . .
C48 C 0.4695(3) 0.4874(5) 0.34043(14) 0.0334(10) Uani 1 1 d . . . . .
C49 C -0.0786(4) -0.3397(8) 0.5238(2) 0.086(2) Uani 1 1 d . . . . .
H49A H -0.0351 -0.3517 0.5046 0.128 Uiso 1 1 calc R U . . .
H49B H -0.1146 -0.2630 0.5104 0.128 Uiso 1 1 calc R U . . .
H49C H -0.1063 -0.4354 0.5255 0.128 Uiso 1 1 calc R U . . .
C50 C -0.1059(4) -0.2697(8) 0.6039(2) 0.0769(18) Uani 1 1 d . . . . .
H50A H -0.0790 -0.2386 0.6332 0.115 Uiso 1 1 calc R U . . .
H50B H -0.1342 -0.3635 0.6081 0.115 Uiso 1 1 calc R U . . .
H50C H -0.1428 -0.1914 0.5927 0.115 Uiso 1 1 calc R U . . .
C51 C -0.0483(3) -0.2932(6) 0.5702(2) 0.0587(15) Uani 1 1 d . . . . .
C52 C 0.7814(4) 0.9055(7) 0.1965(2) 0.0719(17) Uani 1 1 d . . . . .
H52A H 0.7934 0.8020 0.1882 0.108 Uiso 1 1 calc R U . . .
H52B H 0.8284 0.9535 0.2111 0.108 Uiso 1 1 calc R U . . .
H52C H 0.7631 0.9615 0.1688 0.108 Uiso 1 1 calc R U . . .
C53 C 0.6930(3) 1.0505(5) 0.24634(19) 0.0572(14) Uani 1 1 d . . . . .
H53A H 0.6532 1.0330 0.2678 0.086 Uiso 1 1 calc R U . . .
H53B H 0.6709 1.1116 0.2206 0.086 Uiso 1 1 calc R U . . .
H53C H 0.7375 1.1033 0.2622 0.086 Uiso 1 1 calc R U . . .
C54 C 0.7194(3) 0.9050(5) 0.22899(16) 0.0429(12) Uani 1 1 d . . . . .


_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 O1 2.061(3) . ?
Fe1 N5 2.073(4) . ?
Fe1 N2 2.083(4) . ?
Fe1 O2 2.092(3) . ?
Fe1 N1 2.215(3) . ?
Fe1 N4 2.250(3) . ?
N1 C2 1.348(6) . ?
N1 C6 1.355(6) . ?
N2 C7 1.275(5) . ?
N2 N3 1.389(5) . ?
N3 C8 1.328(5) . ?
N4 C26 1.342(6) . ?
N4 C30 1.360(6) . ?
N5 C31 1.280(5) . ?
N5 N6 1.392(5) . ?
N6 C32 1.336(5) . ?
O1 C8 1.278(5) . ?
O2 C32 1.274(5) . ?
O3 C51 1.185(6) . ?
O4 C54 1.213(5) . ?
C1 C2 1.492(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.398(7) . ?
C3 C4 1.373(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.459(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.486(6) . ?
C9 C10 1.391(6) . ?
C9 C22 1.409(6) . ?
C10 C11 1.385(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(7) . ?
C11 H11A 0.9500 . ?
C12 C23 1.423(6) . ?
C12 C13 1.451(7) . ?
C13 C14 1.335(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.428(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(8) . ?
C15 C24 1.426(6) . ?
C16 C17 1.374(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(7) . ?
C18 H18A 0.9500 . ?
C19 C24 1.418(7) . ?
C19 C20 1.433(6) . ?
C20 C21 1.343(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.439(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.423(6) . ?
C23 C24 1.425(6) . ?
C25 C26 1.494(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.402(7) . ?
C27 C28 1.374(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.365(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.450(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.498(6) . ?
C33 C46 1.394(6) . ?
C33 C34 1.415(6) . ?
C34 C47 1.432(6) . ?
C34 C35 1.438(6) . ?
C35 C36 1.351(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.423(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.394(6) . ?
C37 C48 1.422(6) . ?
C38 C39 1.385(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.381(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(7) . ?
C40 H40A 0.9500 . ?
C41 C48 1.424(6) . ?
C41 C42 1.436(7) . ?
C42 C43 1.321(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.431(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.393(6) . ?
C44 C47 1.421(6) . ?
C45 C46 1.375(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.430(6) . ?
C49 C51 1.471(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.471(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C54 1.488(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.478(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
O1 Fe1 N5 96.56(13) . . ?
O1 Fe1 N2 73.75(13) . . ?
N5 Fe1 N2 168.45(13) . . ?
O1 Fe1 O2 92.55(13) . . ?
N5 Fe1 O2 73.90(12) . . ?
N2 Fe1 O2 99.83(13) . . ?
O1 Fe1 N1 148.18(13) . . ?
N5 Fe1 N1 115.27(14) . . ?
N2 Fe1 N1 74.63(13) . . ?
O2 Fe1 N1 96.29(12) . . ?
O1 Fe1 N4 94.57(12) . . ?
N5 Fe1 N4 74.30(13) . . ?
N2 Fe1 N4 112.13(13) . . ?
O2 Fe1 N4 148.00(13) . . ?
N1 Fe1 N4 93.91(12) . . ?
C2 N1 C6 118.3(4) . . ?
C2 N1 Fe1 128.8(3) . . ?
C6 N1 Fe1 112.8(3) . . ?
C7 N2 N3 120.1(4) . . ?
C7 N2 Fe1 120.8(3) . . ?
N3 N2 Fe1 119.0(2) . . ?
C8 N3 N2 107.0(3) . . ?
C26 N4 C30 118.5(4) . . ?
C26 N4 Fe1 129.3(3) . . ?
C30 N4 Fe1 112.1(3) . . ?
C31 N5 N6 119.6(4) . . ?
C31 N5 Fe1 121.3(3) . . ?
N6 N5 Fe1 119.1(2) . . ?
C32 N6 N5 107.4(3) . . ?
C8 O1 Fe1 114.7(3) . . ?
C32 O2 Fe1 113.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.2(5) . . ?
N1 C2 C1 117.3(4) . . ?
C3 C2 C1 121.5(4) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
N1 C6 C5 122.7(4) . . ?
N1 C6 C7 116.1(4) . . ?
C5 C6 C7 121.2(4) . . ?
N2 C7 C6 115.7(4) . . ?
N2 C7 H7A 122.2 . . ?
C6 C7 H7A 122.2 . . ?
O1 C8 N3 125.2(4) . . ?
O1 C8 C9 117.3(4) . . ?
N3 C8 C9 117.5(4) . . ?
C10 C9 C22 119.8(4) . . ?
C10 C9 C8 119.4(4) . . ?
C22 C9 C8 120.7(4) . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C23 119.4(4) . . ?
C11 C12 C13 122.4(5) . . ?
C23 C12 C13 118.2(5) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 121.9(5) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C16 C15 C24 118.8(5) . . ?
C16 C15 C14 122.9(5) . . ?
C24 C15 C14 118.3(5) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C24 119.6(4) . . ?
C18 C19 C20 122.1(5) . . ?
C24 C19 C20 118.4(4) . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 122.3(4) . . ?
C20 C21 H21A 118.9 . . ?
C22 C21 H21A 118.9 . . ?
C9 C22 C23 118.7(4) . . ?
C9 C22 C21 123.8(4) . . ?
C23 C22 C21 117.4(4) . . ?
C12 C23 C22 120.2(4) . . ?
C12 C23 C24 119.5(4) . . ?
C22 C23 C24 120.3(4) . . ?
C19 C24 C23 120.2(4) . . ?
C19 C24 C15 119.3(4) . . ?
C23 C24 C15 120.6(5) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 120.7(5) . . ?
N4 C26 C25 116.8(4) . . ?
C27 C26 C25 122.5(5) . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
N4 C30 C29 122.3(4) . . ?
N4 C30 C31 116.1(4) . . ?
C29 C30 C31 121.6(4) . . ?
N5 C31 C30 116.2(4) . . ?
N5 C31 H31A 121.9 . . ?
C30 C31 H31A 121.9 . . ?
O2 C32 N6 125.1(4) . . ?
O2 C32 C33 117.9(4) . . ?
N6 C32 C33 116.8(4) . . ?
C46 C33 C34 119.6(4) . . ?
C46 C33 C32 115.4(4) . . ?
C34 C33 C32 125.0(4) . . ?
C33 C34 C47 117.9(4) . . ?
C33 C34 C35 124.6(4) . . ?
C47 C34 C35 117.5(4) . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 122.9(4) . . ?
C35 C36 H36A 118.5 . . ?
C37 C36 H36A 118.5 . . ?
C38 C37 C48 118.9(4) . . ?
C38 C37 C36 123.5(4) . . ?
C48 C37 C36 117.6(4) . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C40 C41 C48 118.8(4) . . ?
C40 C41 C42 122.4(4) . . ?
C48 C41 C42 118.8(4) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 121.5(4) . . ?
C42 C43 H43A 119.2 . . ?
C44 C43 H43A 119.2 . . ?
C45 C44 C47 118.5(4) . . ?
C45 C44 C43 121.8(4) . . ?
C47 C44 C43 119.7(4) . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C33 122.1(4) . . ?
C45 C46 H46A 119.0 . . ?
C33 C46 H46A 119.0 . . ?
C44 C47 C48 118.7(4) . . ?
C44 C47 C34 121.0(4) . . ?
C48 C47 C34 120.3(4) . . ?
C37 C48 C41 119.9(4) . . ?
C37 C48 C47 120.3(4) . . ?
C41 C48 C47 119.8(4) . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 C49 121.5(6) . . ?
O3 C51 C50 121.6(6) . . ?
C49 C51 C50 116.9(6) . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C54 C53 120.8(5) . . ?
O4 C54 C52 120.8(5) . . ?
C53 C54 C52 118.4(5) . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-2



