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

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

data_Ligand
_database_code_depnum_ccdc_archive 'CCDC 1576113'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 N2 O2'
_chemical_formula_weight         328.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7345(4)
_cell_length_b                   7.9738(3)
_cell_length_c                   18.3724(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.220(2)
_cell_angle_gamma                90
_cell_volume                     1563.32(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6506
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.71

_exptl_crystal_description       fiber
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26535
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         28.745
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4034
_reflns_number_gt                2786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep-2014
_computing_publication_material  SHELXL-2014

_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)+(0.0690P)²+0.2358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4034
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C 0.67001(12) 0.61509(18) 0.02400(8) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.62115(14) 0.7792(2) 0.01460(10) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.5603 0.8151 0.0435 0.033 Uiso 1 1 calc R U . . .
C3 C 0.66158(15) 0.8864(2) -0.03616(10) 0.0305(4) Uani 1 1 d . . . . .
H3 H 0.6284 0.9941 -0.0408 0.037 Uiso 1 1 calc R U . . .
C4 C 0.75160(14) 0.8366(2) -0.08087(10) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.7773 0.9096 -0.1158 0.033 Uiso 1 1 calc R U . . .
C5 C 1.03918(13) 0.4068(2) -0.16187(9) 0.0268(4) Uani 1 1 d . . . . .
H5 H 1.0642 0.4799 -0.1969 0.032 Uiso 1 1 calc R U . . .
C6 C 1.08777(14) 0.2465(2) -0.15617(10) 0.0295(4) Uani 1 1 d . . . . .
H6 H 1.1453 0.2121 -0.1875 0.035 Uiso 1 1 calc R U . . .
C7 C 1.05141(14) 0.1363(2) -0.10395(10) 0.0279(4) Uani 1 1 d . . . . .
H7 H 1.0852 0.0288 -0.0999 0.033 Uiso 1 1 calc R U . . .
C8 C 0.96455(13) 0.18696(19) -0.05782(9) 0.0233(3) Uani 1 1 d . . . . .
H8 H 0.9396 0.1129 -0.0231 0.028 Uiso 1 1 calc R U . . .
C9 C 0.81863(12) 0.39603(18) -0.01391(8) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.89947(13) 0.6305(2) -0.12173(9) 0.0236(3) Uani 1 1 d . . . . .
C11 C 0.95264(12) 0.45950(18) -0.11521(8) 0.0203(3) Uani 1 1 d . . . . .
C12 C 0.91435(12) 0.34834(18) -0.06318(8) 0.0185(3) Uani 1 1 d . . . . .
C13 C 0.76435(12) 0.56410(17) -0.02047(8) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.80241(12) 0.67779(18) -0.07293(9) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.52521(13) 0.5435(2) 0.11626(9) 0.0256(4) Uani 1 1 d . . . . .
H15A H 0.4886 0.4380 0.1293 0.031 Uiso 1 1 calc R U . . .
H15B H 0.4612 0.6057 0.0862 0.031 Uiso 1 1 calc R U . . .
C16 C 0.56312(13) 0.6432(2) 0.18625(9) 0.0241(3) Uani 1 1 d . . . . .
H16A H 0.6274 0.5828 0.2169 0.029 Uiso 1 1 calc R U . . .
H16B H 0.5973 0.7509 0.1739 0.029 Uiso 1 1 calc R U . . .
C17 C 0.45057(12) 0.66955(18) 0.22735(9) 0.0206(3) Uani 1 1 d . . . . .
C18 C 0.44428(14) 0.6006(2) 0.29601(9) 0.0253(3) Uani 1 1 d . . . . .
H18 H 0.5117 0.5407 0.3191 0.030 Uiso 1 1 calc R U . . .
C19 C 0.33587(15) 0.6220(2) 0.32987(9) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.3296 0.5770 0.3760 0.036 Uiso 1 1 calc R U . . .
C20 C 0.23789(14) 0.7108(2) 0.29410(9) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.1638 0.7262 0.3153 0.031 Uiso 1 1 calc R U . . .
C21 C 0.25217(13) 0.77634(19) 0.22610(9) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.1857 0.8368 0.2023 0.029 Uiso 1 1 calc R U . . .
N1 N 0.62785(11) 0.50858(16) 0.07319(7) 0.0258(3) Uani 1 1 d . . . . .
H1N H 0.6674 0.4096 0.0773 0.031 Uiso 1 1 d R U . . .
N2 N 0.35602(11) 0.75845(16) 0.19200(7) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.78814(10) 0.29093(13) 0.03022(7) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.93342(11) 0.73122(16) -0.16569(7) 0.0385(3) 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
C1 N1 1.3533(19) . ?
C1 C2 1.413(2) . ?
C1 C13 1.4275(17) . ?
C2 C3 1.370(2) . ?
C3 C4 1.392(2) . ?
C4 C14 1.380(2) . ?
C5 C6 1.380(2) . ?
C5 C11 1.3955(19) . ?
C6 C7 1.388(2) . ?
C7 C8 1.3865(19) . ?
C8 C12 1.394(2) . ?
C9 O1 1.2345(17) . ?
C9 C13 1.461(2) . ?
C9 C12 1.4904(17) . ?
C10 O2 1.2222(18) . ?
C10 C11 1.478(2) . ?
C10 C14 1.4947(19) . ?
C11 C12 1.3976(19) . ?
C13 C14 1.415(2) . ?
C15 N1 1.4515(16) . ?
C15 C16 1.529(2) . ?
C16 C17 1.5073(18) . ?
C17 N2 1.3459(19) . ?
C17 C18 1.384(2) . ?
C18 C19 1.3884(19) . ?
C19 C20 1.375(2) . ?
C20 C21 1.378(2) . ?
C21 N2 1.3442(17) . ?

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 C1 C2 121.07(13) . . ?
N1 C1 C13 120.84(13) . . ?
C2 C1 C13 118.08(13) . . ?
C3 C2 C1 121.36(14) . . ?
C2 C3 C4 120.96(14) . . ?
C14 C4 C3 119.43(15) . . ?
C6 C5 C11 120.24(14) . . ?
C5 C6 C7 120.44(13) . . ?
C8 C7 C6 119.75(15) . . ?
C7 C8 C12 120.41(14) . . ?
O1 C9 C13 123.03(12) . . ?
O1 C9 C12 118.35(13) . . ?
C13 C9 C12 118.61(12) . . ?
O2 C10 C11 121.31(13) . . ?
O2 C10 C14 120.51(14) . . ?
C11 C10 C14 118.18(13) . . ?
C5 C11 C12 119.59(14) . . ?
C5 C11 C10 120.33(14) . . ?
C12 C11 C10 120.06(12) . . ?
C8 C12 C11 119.57(12) . . ?
C8 C12 C9 118.63(13) . . ?
C11 C12 C9 121.79(13) . . ?
C14 C13 C1 118.84(13) . . ?
C14 C13 C9 120.12(12) . . ?
C1 C13 C9 121.02(13) . . ?
C4 C14 C13 121.31(13) . . ?
C4 C14 C10 117.47(13) . . ?
C13 C14 C10 121.22(13) . . ?
N1 C15 C16 114.19(12) . . ?
C17 C16 C15 109.82(12) . . ?
N2 C17 C18 122.70(12) . . ?
N2 C17 C16 115.79(13) . . ?
C18 C17 C16 121.47(13) . . ?
C17 C18 C19 119.03(14) . . ?
C20 C19 C18 118.96(15) . . ?
C19 C20 C21 118.31(13) . . ?
N2 C21 C20 124.17(15) . . ?
C1 N1 C15 124.89(13) . . ?
C21 N2 C17 116.82(13) . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.066

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1577523'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H34 Fe N4 O4.50'
_chemical_formula_sum            'C44 H34 Fe N4 O4.50'
_chemical_formula_weight         746.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.547(2)
_cell_length_b                   14.268(1)
_cell_length_c                   17.633(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.42(1)
_cell_angle_gamma                90
_cell_volume                     3532.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12000
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.2

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS II (Stoe)'
_diffrn_measurement_method       'IPDS II (Stoe)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27765
_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.450
_diffrn_reflns_theta_max         26.108
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6908
_reflns_number_gt                3158
_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       'IPDS II (Stoe)'
_computing_cell_refinement       'IPDS II (Stoe)'
_computing_data_reduction        'IPDS II (Stoe)'
_computing_structure_solution    
;
 SIR-92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori,
        Camalli, 1992)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6908
_refine_ls_number_parameters     483
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_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 0.36290(6) 0.17929(5) 0.17112(5) 0.0376(2) Uani 1 1 d . . . . .
O1 O 0.3117(3) 0.2699(2) 0.0714(2) 0.0397(9) Uani 1 1 d . . . . .
O2 O 0.0206(3) 0.2243(3) -0.2332(2) 0.0534(11) Uani 1 1 d . . . . .
N1 N 0.3586(3) 0.0853(3) 0.0780(3) 0.0407(11) Uani 1 1 d . . . . .
N2 N 0.4143(3) 0.0605(3) 0.2602(3) 0.0427(12) Uani 1 1 d . . . . .
C1 C 0.2509(4) 0.2532(4) -0.0028(3) 0.0395(14) Uani 1 1 d . . . . .
C2 C 0.2046(4) 0.3377(4) -0.0553(3) 0.0398(13) Uani 1 1 d . . . . .
C3 C 0.2380(4) 0.4270(4) -0.0249(4) 0.0473(15) Uani 1 1 d . . . . .
H31 H 0.2882 0.4342 0.0297 0.057(3) Uiso 1 1 calc R U . . .
C4 C 0.1982(5) 0.5059(4) -0.0740(4) 0.0531(16) Uani 1 1 d . . . . .
H41 H 0.2233 0.5663 -0.0540 0.057(3) Uiso 1 1 calc R U . . .
C5 C 0.1216(4) 0.4960(5) -0.1524(4) 0.0542(17) Uani 1 1 d . . . . .
H51 H 0.0933 0.5499 -0.1853 0.057(3) Uiso 1 1 calc R U . . .
C6 C 0.0869(5) 0.4082(5) -0.1824(4) 0.0518(16) Uani 1 1 d . . . . .
H61 H 0.0347 0.4017 -0.2360 0.057(3) Uiso 1 1 calc R U . . .
C7 C 0.1284(4) 0.3281(4) -0.1340(3) 0.0420(13) Uani 1 1 d . . . . .
C8 C 0.0923(4) 0.2346(4) -0.1675(3) 0.0431(14) Uani 1 1 d . . . . .
C9 C 0.1494(4) 0.1524(4) -0.1205(3) 0.0421(14) Uani 1 1 d . . . . .
C10 C 0.1284(4) 0.0672(4) -0.1614(4) 0.0483(15) Uani 1 1 d . . . . .
H101 H 0.0757 0.0616 -0.2147 0.057(3) Uiso 1 1 calc R U . . .
C11 C 0.1853(5) -0.0109(4) -0.1238(4) 0.0498(16) Uani 1 1 d . . . . .
H111 H 0.1712 -0.0695 -0.1521 0.057(3) Uiso 1 1 calc R U . . .
C12 C 0.2604(4) -0.0036(4) -0.0475(3) 0.0471(15) Uani 1 1 d . . . . .
H121 H 0.2988 -0.0576 -0.0250 0.057(3) Uiso 1 1 calc R U . . .
C13 C 0.2851(4) 0.0809(4) 0.0013(3) 0.0414(14) Uani 1 1 d . . . . .
C14 C 0.2269(4) 0.1627(4) -0.0391(3) 0.0382(13) Uani 1 1 d . . . . .
C15 C 0.4202(4) 0.0025(4) 0.1025(3) 0.0461(15) Uani 1 1 d . . . . .
H151 H 0.4411 -0.0115 0.0580 0.057(3) Uiso 1 1 calc R U . . .
H15B H 0.3828 -0.0518 0.1067 0.057(3) Uiso 1 1 calc R U . . .
C16 C 0.5087(4) 0.0141(4) 0.1866(3) 0.0438(14) Uani 1 1 d . . . . .
H161 H 0.5563 -0.0341 0.1909 0.057(3) Uiso 1 1 calc R U . . .
H162 H 0.5374 0.0764 0.1880 0.057(3) Uiso 1 1 calc R U . . .
C17 C 0.4849(4) 0.0054(4) 0.2607(3) 0.0416(14) Uani 1 1 d . . . . .
C18 C 0.5303(4) -0.0578(4) 0.3238(4) 0.0453(15) Uani 1 1 d . . . . .
H181 H 0.5810 -0.0946 0.3234 0.057(3) Uiso 1 1 calc R U . . .
C19 C 0.5024(4) -0.0681(4) 0.3885(4) 0.0499(16) Uani 1 1 d . . . . .
H191 H 0.5334 -0.1119 0.4324 0.057(3) Uiso 1 1 calc R U . . .
C20 C 0.4290(4) -0.0136(4) 0.3876(3) 0.0473(15) Uani 1 1 d . . . . .
H201 H 0.4076 -0.0197 0.4303 0.057(3) Uiso 1 1 calc R U . . .
C21 C 0.3868(4) 0.0505(4) 0.3229(3) 0.0443(14) Uani 1 1 d . . . . .
H211 H 0.3367 0.0888 0.3226 0.057(3) Uiso 1 1 calc R U . . .
O3 O 0.4990(3) 0.2286(2) 0.2108(2) 0.0387(9) Uani 1 1 d . . . . .
O4 O 0.7810(3) 0.2449(3) 0.5223(2) 0.0543(11) Uani 1 1 d . . . . .
N3 N 0.3657(3) 0.2659(3) 0.2684(3) 0.0390(11) Uani 1 1 d . . . . .
N4 N 0.2145(3) 0.1415(3) 0.1486(3) 0.0422(12) Uani 1 1 d . . . . .
C22 C 0.5591(4) 0.2460(4) 0.2845(3) 0.0390(13) Uani 1 1 d . . . . .
C23 C 0.6595(4) 0.2606(4) 0.2964(3) 0.0439(15) Uani 1 1 d . . . . .
C24 C 0.6798(5) 0.2699(4) 0.2272(4) 0.0507(16) Uani 1 1 d . . . . .
H241 H 0.6294 0.2658 0.1723 0.057(3) Uiso 1 1 calc R U . . .
C25 C 0.7716(5) 0.2849(5) 0.2366(4) 0.0620(19) Uani 1 1 d . . . . .
H251 H 0.7840 0.2909 0.1885 0.057(3) Uiso 1 1 calc R U . . .
C26 C 0.8453(5) 0.2910(5) 0.3160(4) 0.068(2) Uani 1 1 d . . . . .
H261 H 0.9084 0.3020 0.3227 0.057(3) Uiso 1 1 calc R U . . .
C27 C 0.8269(5) 0.2810(5) 0.3863(4) 0.0566(18) Uani 1 1 d . . . . .
H271 H 0.8779 0.2848 0.4409 0.057(3) Uiso 1 1 calc R U . . .
C28 C 0.7356(4) 0.2656(4) 0.3773(3) 0.0445(15) Uani 1 1 d . . . . .
C29 C 0.7153(4) 0.2546(4) 0.4515(3) 0.0449(15) Uani 1 1 d . . . . .
C30 C 0.6150(4) 0.2606(4) 0.4376(3) 0.0406(14) Uani 1 1 d . . . . .
C31 C 0.5975(5) 0.2754(4) 0.5069(3) 0.0451(15) Uani 1 1 d . . . . .
H311 H 0.6487 0.2749 0.5615 0.057(3) Uiso 1 1 calc R U . . .
C32 C 0.5051(5) 0.2910(4) 0.4970(3) 0.0450(15) Uani 1 1 d . . . . .
H321 H 0.4941 0.3024 0.5451 0.057(3) Uiso 1 1 calc R U . . .
C33 C 0.4301(4) 0.2903(4) 0.4200(3) 0.0411(14) Uani 1 1 d . . . . .
H331 H 0.3683 0.3039 0.4156 0.057(3) Uiso 1 1 calc R U . . .
C34 C 0.4413(4) 0.2695(4) 0.3443(3) 0.0374(13) Uani 1 1 d . . . . .
C35 C 0.5379(4) 0.2558(4) 0.3547(3) 0.0349(12) Uani 1 1 d . . . . .
C36 C 0.2751(4) 0.2993(4) 0.2667(3) 0.0429(14) Uani 1 1 d . . . . .
H361 H 0.2849 0.3626 0.2920 0.057(3) Uiso 1 1 calc R U . . .
H362 H 0.2563 0.2571 0.3015 0.057(3) Uiso 1 1 calc R U . . .
C37 C 0.1945(4) 0.3034(4) 0.1781(3) 0.0456(15) Uani 1 1 d . . . . .
H371 H 0.1439 0.3453 0.1784 0.057(3) Uiso 1 1 calc R U . . .
H372 H 0.2192 0.3310 0.1399 0.057(3) Uiso 1 1 calc R U . . .
C38 C 0.1517(4) 0.2087(4) 0.1447(3) 0.0418(14) Uani 1 1 d . . . . .
C39 C 0.0559(4) 0.1918(5) 0.1163(3) 0.0490(15) Uani 1 1 d . . . . .
H391 H 0.0133 0.2409 0.1132 0.057(3) Uiso 1 1 calc R U . . .
C40 C 0.0227(5) 0.1016(5) 0.0923(3) 0.0524(17) Uani 1 1 d . . . . .
H401 H -0.0435 0.0887 0.0715 0.057(3) Uiso 1 1 calc R U . . .
C41 C 0.0849(5) 0.0308(4) 0.0983(3) 0.0482(15) Uani 1 1 d . . . . .
H411 H 0.0632 -0.0318 0.0840 0.057(3) Uiso 1 1 calc R U . . .
C42 C 0.1813(4) 0.0534(4) 0.1262(3) 0.0440(14) Uani 1 1 d . . . . .
H421 H 0.2249 0.0052 0.1295 0.057(3) Uiso 1 1 calc R U . . .
O5 O -0.0470(7) 0.5092(6) -0.0417(6) 0.073(3) Uani 0.5 1 d D . P . .
C43 C -0.0246(15) 0.4309(9) 0.0161(7) 0.107(3) Uiso 0.5 1 d D U P . .
H431 H 0.0076 0.3832 -0.0003 0.057(3) Uiso 0.5 1 d R U P . .
H432 H -0.0821 0.4049 0.0151 0.057(3) Uiso 0.5 1 d R U P . .
C44 C 0.0412(12) 0.4684(11) 0.1040(9) 0.107(3) Uiso 0.5 1 d D U P . .
H441 H 0.0863 0.4214 0.1363 0.057(3) Uiso 0.5 1 d R U P . .
H442 H 0.0038 0.4860 0.1331 0.057(3) Uiso 0.5 1 d R U P . .
C45 C 0.0926(11) 0.5551(12) 0.0914(10) 0.107(3) Uiso 0.5 1 d D U P . .
H451 H 0.1480 0.5380 0.0837 0.057(3) Uiso 0.5 1 d R U P . .
H452 H 0.1095 0.5998 0.1362 0.057(3) Uiso 0.5 1 d R U P . .
C46 C 0.0080(12) 0.5864(9) 0.0099(9) 0.107(3) Uiso 0.5 1 d D U P . .
H461 H -0.0321 0.6282 0.0231 0.057(3) Uiso 0.5 1 d R U P . .
H462 H 0.0338 0.6204 -0.0226 0.057(3) Uiso 0.5 1 d R U P . .


_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 O3 2.048(4) . ?
Fe1 O1 2.048(3) . ?
Fe1 N3 2.098(4) . ?
Fe1 N1 2.099(4) . ?
Fe1 N2 2.214(5) . ?
Fe1 N4 2.233(5) . ?
O1 C1 1.265(6) . ?
O2 C8 1.223(6) . ?
N1 C13 1.346(7) . ?
N1 C15 1.465(7) . ?
N2 C17 1.347(7) . ?
N2 C21 1.353(8) . ?
C1 C14 1.418(7) . ?
C1 C2 1.501(7) . ?
C2 C7 1.392(7) . ?
C2 C3 1.394(8) . ?
C3 C4 1.392(8) . ?
C3 H31 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H41 0.9500 . ?
C5 C6 1.377(9) . ?
C5 H51 0.9500 . ?
C6 C7 1.406(8) . ?
C6 H61 0.9500 . ?
C7 C8 1.470(8) . ?
C8 C9 1.490(8) . ?
C9 C10 1.378(8) . ?
C9 C14 1.431(7) . ?
C10 C11 1.400(8) . ?
C10 H101 0.9500 . ?
C11 C12 1.355(8) . ?
C11 H111 0.9500 . ?
C12 C13 1.435(8) . ?
C12 H121 0.9500 . ?
C13 C14 1.461(8) . ?
C15 C16 1.538(8) . ?
C15 H151 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.509(8) . ?
C16 H161 0.9900 . ?
C16 H162 0.9900 . ?
C17 C18 1.369(7) . ?
C18 C19 1.391(9) . ?
C18 H181 0.9500 . ?
C19 C20 1.375(9) . ?
C19 H191 0.9500 . ?
C20 C21 1.387(8) . ?
C20 H201 0.9500 . ?
C21 H211 0.9500 . ?
O3 C22 1.258(6) . ?
O4 C29 1.236(6) . ?
N3 C34 1.351(7) . ?
N3 C36 1.475(7) . ?
N4 C38 1.349(7) . ?
N4 C42 1.351(7) . ?
C22 C35 1.418(8) . ?
C22 C23 1.498(9) . ?
C23 C24 1.392(8) . ?
C23 C28 1.412(8) . ?
C24 C25 1.381(9) . ?
C24 H241 0.9500 . ?
C25 C26 1.379(9) . ?
C25 H251 0.9500 . ?
C26 C27 1.393(9) . ?
C26 H261 0.9500 . ?
C27 C28 1.377(9) . ?
C27 H271 0.9500 . ?
C28 C29 1.479(8) . ?
C29 C30 1.474(9) . ?
C30 C31 1.377(8) . ?
C30 C35 1.440(7) . ?
C31 C32 1.389(9) . ?
C31 H311 0.9500 . ?
C32 C33 1.358(8) . ?
C32 H321 0.9500 . ?
C33 C34 1.449(8) . ?
C33 H331 0.9500 . ?
C34 C35 1.445(8) . ?
C36 C37 1.527(7) . ?
C36 H361 0.9900 . ?
C36 H362 0.9900 . ?
C37 C38 1.509(8) . ?
C37 H371 0.9900 . ?
C37 H372 0.9900 . ?
C38 C39 1.374(8) . ?
C39 C40 1.383(9) . ?
C39 H391 0.9500 . ?
C40 C41 1.371(9) . ?
C40 H401 0.9500 . ?
C41 C42 1.400(8) . ?
C41 H411 0.9500 . ?
C42 H421 0.9500 . ?
O5 C44 1.184(18) 3_565 ?
O5 C45 1.258(18) 3_565 ?
O5 C43 1.32(2) 3_565 ?
O5 C46 1.4501(10) . ?
O5 C43 1.4503(10) . ?
O5 C46 1.500(18) 3_565 ?
O5 O5 1.587(17) 3_565 ?
C43 C46 0.66(3) 3_565 ?
C43 O5 1.32(2) 3_565 ?
C43 C44 1.5397(11) . ?
C43 C45 1.741(17) 3_565 ?
C43 H431 0.9601 . ?
C43 H432 0.9601 . ?
C44 O5 1.184(18) 3_565 ?
C44 C45 1.5402(10) . ?
C44 C46 1.977(18) 3_565 ?
C44 H441 0.9600 . ?
C44 H442 0.9600 . ?
C45 O5 1.257(18) 3_565 ?
C45 C46 1.5401(11) . ?
C45 C43 1.741(17) 3_565 ?
C45 H451 0.9600 . ?
C45 H452 0.9601 . ?
C46 C43 0.66(3) 3_565 ?
C46 O5 1.500(18) 3_565 ?
C46 C44 1.977(18) 3_565 ?
C46 H461 0.9602 . ?
C46 H462 0.9600 . ?

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
O3 Fe1 O1 92.30(15) . . ?
O3 Fe1 N3 82.08(16) . . ?
O1 Fe1 N3 101.18(16) . . ?
O3 Fe1 N1 99.68(17) . . ?
O1 Fe1 N1 82.04(15) . . ?
N3 Fe1 N1 176.31(18) . . ?
O3 Fe1 N2 90.88(16) . . ?
O1 Fe1 N2 168.90(16) . . ?
N3 Fe1 N2 89.79(17) . . ?
N1 Fe1 N2 86.94(17) . . ?
O3 Fe1 N4 168.92(15) . . ?
O1 Fe1 N4 90.50(16) . . ?
N3 Fe1 N4 86.86(18) . . ?
N1 Fe1 N4 91.33(18) . . ?
N2 Fe1 N4 88.40(18) . . ?
C1 O1 Fe1 127.7(3) . . ?
C13 N1 C15 115.1(4) . . ?
C13 N1 Fe1 123.0(4) . . ?
C15 N1 Fe1 119.2(3) . . ?
C17 N2 C21 118.4(5) . . ?
C17 N2 Fe1 119.8(4) . . ?
C21 N2 Fe1 121.1(4) . . ?
O1 C1 C14 124.9(5) . . ?
O1 C1 C2 115.8(5) . . ?
C14 C1 C2 119.2(5) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H31 119.7 . . ?
C2 C3 H31 119.7 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H41 120.0 . . ?
C3 C4 H41 120.0 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H51 120.0 . . ?
C4 C5 H51 120.0 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H61 119.8 . . ?
C7 C6 H61 119.8 . . ?
C2 C7 C6 119.8(5) . . ?
C2 C7 C8 120.3(5) . . ?
C6 C7 C8 119.8(5) . . ?
O2 C8 C7 121.7(5) . . ?
O2 C8 C9 121.1(6) . . ?
C7 C8 C9 117.2(5) . . ?
C10 C9 C14 121.6(5) . . ?
C10 C9 C8 116.8(5) . . ?
C14 C9 C8 121.4(5) . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H101 120.2 . . ?
C11 C10 H101 120.2 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H111 119.7 . . ?
C10 C11 H111 119.7 . . ?
C11 C12 C13 123.7(6) . . ?
C11 C12 H121 118.2 . . ?
C13 C12 H121 118.2 . . ?
N1 C13 C12 122.3(5) . . ?
N1 C13 C14 122.2(5) . . ?
C12 C13 C14 115.4(5) . . ?
C1 C14 C9 119.5(5) . . ?
C1 C14 C13 121.3(5) . . ?
C9 C14 C13 119.0(5) . . ?
N1 C15 C16 113.5(4) . . ?
N1 C15 H151 108.9 . . ?
C16 C15 H151 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H151 C15 H15B 107.7 . . ?
C17 C16 C15 112.0(5) . . ?
C17 C16 H161 109.2 . . ?
C15 C16 H161 109.2 . . ?
C17 C16 H162 109.2 . . ?
C15 C16 H162 109.2 . . ?
H161 C16 H162 107.9 . . ?
N2 C17 C18 121.6(6) . . ?
N2 C17 C16 116.6(5) . . ?
C18 C17 C16 121.7(6) . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 H181 119.9 . . ?
C19 C18 H181 119.9 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H191 120.7 . . ?
C18 C19 H191 120.7 . . ?
C19 C20 C21 118.7(6) . . ?
C19 C20 H201 120.7 . . ?
C21 C20 H201 120.7 . . ?
N2 C21 C20 122.5(6) . . ?
N2 C21 H211 118.8 . . ?
C20 C21 H211 118.8 . . ?
C22 O3 Fe1 128.4(4) . . ?
C34 N3 C36 115.1(4) . . ?
C34 N3 Fe1 122.5(4) . . ?
C36 N3 Fe1 119.3(3) . . ?
C38 N4 C42 118.0(5) . . ?
C38 N4 Fe1 120.4(4) . . ?
C42 N4 Fe1 120.8(4) . . ?
O3 C22 C35 125.0(5) . . ?
O3 C22 C23 116.0(5) . . ?
C35 C22 C23 118.9(5) . . ?
C24 C23 C28 118.3(6) . . ?
C24 C23 C22 120.4(5) . . ?
C28 C23 C22 121.3(5) . . ?
C25 C24 C23 121.4(6) . . ?
C25 C24 H241 119.3 . . ?
C23 C24 H241 119.3 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H251 120.1 . . ?
C24 C25 H251 120.1 . . ?
C25 C26 C27 119.9(7) . . ?
C25 C26 H261 120.1 . . ?
C27 C26 H261 120.1 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H271 119.7 . . ?
C26 C27 H271 119.7 . . ?
C27 C28 C23 120.0(6) . . ?
C27 C28 C29 121.1(5) . . ?
C23 C28 C29 118.9(6) . . ?
O4 C29 C30 122.1(6) . . ?
O4 C29 C28 120.5(6) . . ?
C30 C29 C28 117.3(5) . . ?
C31 C30 C35 120.8(6) . . ?
C31 C30 C29 117.3(5) . . ?
C35 C30 C29 121.8(5) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H311 120.0 . . ?
C32 C31 H311 120.0 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H321 119.3 . . ?
C31 C32 H321 119.3 . . ?
C32 C33 C34 122.1(6) . . ?
C32 C33 H331 119.0 . . ?
C34 C33 H331 119.0 . . ?
N3 C34 C35 122.3(5) . . ?
N3 C34 C33 121.5(5) . . ?
C35 C34 C33 116.1(5) . . ?
C22 C35 C30 119.1(5) . . ?
C22 C35 C34 121.4(5) . . ?
C30 C35 C34 119.3(5) . . ?
N3 C36 C37 113.0(5) . . ?
N3 C36 H361 109.0 . . ?
C37 C36 H361 109.0 . . ?
N3 C36 H362 109.0 . . ?
C37 C36 H362 109.0 . . ?
H361 C36 H362 107.8 . . ?
C38 C37 C36 113.3(5) . . ?
C38 C37 H371 108.9 . . ?
C36 C37 H371 108.9 . . ?
C38 C37 H372 108.9 . . ?
C36 C37 H372 108.9 . . ?
H371 C37 H372 107.7 . . ?
N4 C38 C39 122.7(5) . . ?
N4 C38 C37 115.4(5) . . ?
C39 C38 C37 121.8(5) . . ?
C38 C39 C40 118.7(6) . . ?
C38 C39 H391 120.7 . . ?
C40 C39 H391 120.7 . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H401 119.9 . . ?
C39 C40 H401 119.9 . . ?
C40 C41 C42 118.1(6) . . ?
C40 C41 H411 121.0 . . ?
C42 C41 H411 121.0 . . ?
N4 C42 C41 122.3(6) . . ?
N4 C42 H421 118.9 . . ?
C41 C42 H421 118.9 . . ?
C44 O5 C45 78.2(8) 3_565 3_565 ?
C44 O5 C43 75.7(9) 3_565 3_565 ?
C45 O5 C43 148.4(14) 3_565 3_565 ?
C44 O5 C46 96.8(11) 3_565 . ?
C45 O5 C46 174.9(13) 3_565 . ?
C43 O5 C46 27.2(13) 3_565 . ?
C44 O5 C43 140.3(15) 3_565 . ?
C45 O5 C43 79.7(9) 3_565 . ?
C43 O5 C43 110.2(10) 3_565 . ?
C46 O5 C43 104.2(10) . . ?
C44 O5 C46 114.4(15) 3_565 3_565 ?
C45 O5 C46 67.2(7) 3_565 3_565 ?
C43 O5 C46 108.3(11) 3_565 3_565 ?
C46 O5 C46 114.9(9) . 3_565 ?
C43 O5 C46 25.9(12) . 3_565 ?
C44 O5 O5 119.8(14) 3_565 3_565 ?
C45 O5 O5 123.0(11) 3_565 3_565 ?
C43 O5 O5 59.0(6) 3_565 3_565 ?
C46 O5 O5 59.0(9) . 3_565 ?
C43 O5 O5 51.2(9) . 3_565 ?
C46 O5 O5 55.9(5) 3_565 3_565 ?
C46 C43 O5 87(2) 3_565 3_565 ?
C46 C43 O5 81.2(17) 3_565 . ?
O5 C43 O5 69.8(10) 3_565 . ?
C46 C43 C44 122(3) 3_565 . ?
O5 C43 C44 48.2(9) 3_565 . ?
O5 C43 C44 107.2(11) . . ?
C46 C43 C45 61.6(14) 3_565 3_565 ?
O5 C43 C45 109.1(11) 3_565 3_565 ?
O5 C43 C45 45.3(7) . 3_565 ?
C44 C43 C45 152.4(9) . 3_565 ?
C46 C43 H431 28.3 3_565 . ?
O5 C43 H431 95.1 3_565 . ?
O5 C43 H431 109.4 . . ?
C44 C43 H431 110.0 . . ?
C45 C43 H431 84.5 3_565 . ?
C46 C43 H432 118.6 3_565 . ?
O5 C43 H432 153.9 3_565 . ?
O5 C43 H432 110.1 . . ?
C44 C43 H432 111.4 . . ?
C45 C43 H432 84.2 3_565 . ?
H431 C43 H432 108.8 . . ?
O5 C44 C43 56.1(11) 3_565 . ?
O5 C44 C45 53.0(10) 3_565 . ?
C43 C44 C45 107.2(13) . . ?
O5 C44 C46 46.7(7) 3_565 3_565 ?
C43 C44 C46 16.5(12) . 3_565 ?
C45 C44 C46 99.8(11) . 3_565 ?
O5 C44 H441 114.3 3_565 . ?
C43 C44 H441 110.8 . . ?
C45 C44 H441 110.7 . . ?
C46 C44 H441 101.1 3_565 . ?
O5 C44 H442 137.0 3_565 . ?
C43 C44 H442 109.7 . . ?
C45 C44 H442 109.7 . . ?
C46 C44 H442 126.1 3_565 . ?
H441 C44 H442 108.7 . . ?
O5 C45 C46 63.9(10) 3_565 . ?
O5 C45 C44 48.8(9) 3_565 . ?
C46 C45 C44 94.5(12) . . ?
O5 C45 C43 55.0(7) 3_565 3_565 ?
C46 C45 C43 22.3(12) . 3_565 ?
C44 C45 C43 98.0(10) . 3_565 ?
O5 C45 H451 89.3 3_565 . ?
C46 C45 H451 113.6 . . ?
C44 C45 H451 111.6 . . ?
C43 C45 H451 92.1 3_565 . ?
O5 C45 H452 158.8 3_565 . ?
C46 C45 H452 113.5 . . ?
C44 C45 H452 113.0 . . ?
C43 C45 H452 130.1 3_565 . ?
H451 C45 H452 109.9 . . ?
C43 C46 O5 65.4(17) 3_565 . ?
C43 C46 O5 72.8(16) 3_565 3_565 ?
O5 C46 O5 65.1(9) . 3_565 ?
C43 C46 C45 96(2) 3_565 . ?
O5 C46 C45 113.7(12) . . ?
O5 C46 C45 48.8(8) 3_565 . ?
C43 C46 C44 41.1(17) 3_565 3_565 ?
O5 C46 C44 36.5(6) . 3_565 ?
O5 C46 C44 86.4(10) 3_565 3_565 ?
C45 C46 C44 129.5(15) . 3_565 ?
C43 C46 H461 152.2 3_565 . ?
O5 C46 H461 110.8 . . ?
O5 C46 H461 132.4 3_565 . ?
C45 C46 H461 109.7 . . ?
C44 C46 H461 118.9 3_565 . ?
C43 C46 H462 52.3 3_565 . ?
O5 C46 H462 107.1 . . ?
O5 C46 H462 118.5 3_565 . ?
C45 C46 H462 107.2 . . ?
C44 C46 H462 70.8 3_565 . ?
H461 C46 H462 108.1 . . ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.076

