# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_je-266-1bnew
_database_code_depnum_ccdc_archive 'CCDC 2264782'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_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         'C27 H27 B2 Fe N7 O, 1.5(C H4 O)'
_chemical_formula_sum            'C28.50 H33 B2 Fe N7 O2.50'
_chemical_formula_weight         591.09
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.0632(7)
_cell_length_b                   10.5691(2)
_cell_length_c                   21.3067(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.182(2)
_cell_angle_gamma                90
_cell_volume                     5835.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    63217
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      1.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.2842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.771
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
 1595 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6496
_reflns_number_total             8470
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8470
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.076
_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)+(0.0892P)²+0.2519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-C29 \\sim O4-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim C29: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
Uanis(O2) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O2(0.5) H2(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) O4(0.5)
 H4A(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) O3(0.5) H3A(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5)
5.a Riding coordinates:
 O3(H3A), C30(H30A,H30B,H30C)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C25(H25), C1(H1), C9(H9), C19(H19), C24(H24), C22(H22), C18(H18),
 C17(H17), C8(H8), C3(H3), C23(H23), C4(H4), C6(H6), C5(H5)
5.d Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.25107(2) 0.39736(2) 0.63005(2) 0.02315(9) Uani 1 1 d . . . . .
O1 O 0.36152(5) 0.57252(12) 0.54614(6) 0.0295(3) Uani 1 1 d . . . . .
N6 N 0.24247(5) 0.22248(13) 0.60419(6) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.33559(6) 0.37262(13) 0.53567(6) 0.0253(3) Uani 1 1 d . . . . .
N7 N 0.19594(6) 0.37663(12) 0.68445(7) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.26247(7) 0.57987(13) 0.65798(7) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.30715(6) 0.43581(13) 0.57828(6) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.30450(6) 0.36112(14) 0.70004(6) 0.0280(3) Uani 1 1 d . . . . .
N5 N 0.20090(6) 0.47425(13) 0.56557(7) 0.0278(3) Uani 1 1 d . . . . .
C26 C 0.23744(6) 0.11513(14) 0.59703(7) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.36663(7) 0.45727(16) 0.51738(8) 0.0274(3) Uani 1 1 d . . . . .
C12 C 0.32363(7) 0.55005(16) 0.58306(8) 0.0288(3) Uani 1 1 d . . . . .
C27 C 0.16236(7) 0.36735(16) 0.71487(8) 0.0280(3) Uani 1 1 d . . . . .
C20 C 0.18057(7) 0.42350(17) 0.51092(9) 0.0310(4) Uani 1 1 d . . . . .
H20 H 0.189213 0.338822 0.501436 0.037 Uiso 1 1 calc R U . . .
C10 C 0.40423(7) 0.44313(19) 0.47174(8) 0.0311(4) Uani 1 1 d . . . . .
C25 C 0.33392(7) 0.25707(18) 0.70791(8) 0.0310(4) Uani 1 1 d . . . . .
H25 H 0.326165 0.187223 0.680460 0.037 Uiso 1 1 calc R U . . .
C21 C 0.31570(8) 0.46106(18) 0.73888(8) 0.0345(4) Uani 1 1 d . . . . .
C16 C 0.18883(8) 0.59559(16) 0.57877(9) 0.0331(4) Uani 1 1 d . . . . .
C15 C 0.27927(9) 0.57114(18) 0.72744(9) 0.0377(4) Uani 1 1 d . . . . .
H15A H 0.248864 0.558758 0.750885 0.045 Uiso 1 1 calc R U . . .
H15B H 0.296757 0.650403 0.742425 0.045 Uiso 1 1 calc R U . . .
C2 C 0.47432(7) 0.5237(2) 0.41702(9) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.43779(7) 0.53958(19) 0.46177(9) 0.0337(4) Uani 1 1 d . . . . .
H1 H 0.436692 0.616585 0.484586 0.040 Uiso 1 1 calc R U . . .
C14 C 0.21152(9) 0.64215(16) 0.64238(9) 0.0362(4) Uani 1 1 d . . . . .
H14A H 0.215836 0.735176 0.641517 0.043 Uiso 1 1 calc R U . . .
H14B H 0.188289 0.621066 0.674700 0.043 Uiso 1 1 calc R U . . .
C9 C 0.40499(8) 0.32773(19) 0.43753(9) 0.0364(4) Uani 1 1 d . . . . .
H9 H 0.381220 0.262214 0.444195 0.044 Uiso 1 1 calc R U . . .
C19 C 0.14735(8) 0.4900(2) 0.46767(10) 0.0391(4) Uani 1 1 d . . . . .
H19 H 0.132757 0.450763 0.429777 0.047 Uiso 1 1 calc R U . . .
C24 C 0.37511(8) 0.2473(2) 0.75440(9) 0.0423(5) Uani 1 1 d . . . . .
H24 H 0.394901 0.171728 0.759251 0.051 Uiso 1 1 calc R U . . .
C13 C 0.30279(9) 0.64582(17) 0.62428(9) 0.0364(4) Uani 1 1 d . . . . .
H13A H 0.287230 0.717067 0.598737 0.044 Uiso 1 1 calc R U . . .
H13B H 0.330616 0.679385 0.655078 0.044 Uiso 1 1 calc R U . . .
C22 C 0.35687(9) 0.4579(2) 0.78588(9) 0.0461(6) Uani 1 1 d . . . . .
H22 H 0.364425 0.529176 0.812449 0.055 Uiso 1 1 calc R U . . .
C7 C 0.47545(8) 0.4081(2) 0.38383(10) 0.0421(5) Uani 1 1 d . . . . .
C18 C 0.13575(10) 0.6145(2) 0.48051(12) 0.0458(5) Uani 1 1 d . . . . .
H18 H 0.113447 0.662329 0.451303 0.055 Uiso 1 1 calc R U . . .
C17 C 0.15726(9) 0.66874(18) 0.53688(11) 0.0432(5) Uani 1 1 d . . . . .
H17 H 0.150365 0.754482 0.546394 0.052 Uiso 1 1 calc R U . . .
C8 C 0.44032(8) 0.3116(2) 0.39477(10) 0.0417(5) Uani 1 1 d . . . . .
H8 H 0.441039 0.234135 0.372268 0.050 Uiso 1 1 calc R U . . .
B1 B 0.23106(8) -0.03419(17) 0.59243(9) 0.0285(4) Uani 1 1 d . . . . .
H1A H 0.259534 -0.083038 0.632694 0.043 Uiso 1 1 calc R U . . .
H1B H 0.241128 -0.069272 0.542111 0.043 Uiso 1 1 calc R U . . .
H1C H 0.187728 -0.062097 0.599026 0.043 Uiso 1 1 calc R U . . .
C3 C 0.50871(8) 0.6227(3) 0.40532(11) 0.0473(5) Uani 1 1 d . . . . .
H3 H 0.507868 0.700764 0.427308 0.057 Uiso 1 1 calc R U . . .
C23 C 0.38681(9) 0.3498(3) 0.79362(10) 0.0504(6) Uani 1 1 d . . . . .
H23 H 0.415145 0.346133 0.825579 0.061 Uiso 1 1 calc R U . . .
C4 C 0.54337(9) 0.6045(3) 0.36169(14) 0.0597(8) Uani 1 1 d . . . . .
H4 H 0.566536 0.670404 0.353558 0.072 Uiso 1 1 calc R U . . .
C6 C 0.51237(10) 0.3934(3) 0.33942(13) 0.0593(7) Uani 1 1 d . . . . .
H6 H 0.514024 0.315855 0.317170 0.071 Uiso 1 1 calc R U . . .
C5 C 0.54474(10) 0.4879(4) 0.32878(14) 0.0684(9) Uani 1 1 d . . . . .
H5 H 0.568868 0.476636 0.298858 0.082 Uiso 1 1 calc R U . . .
B2 B 0.11627(9) 0.3544(2) 0.75719(12) 0.0402(5) Uani 1 1 d . . . . .
H2A H 0.127955 0.403219 0.807006 0.060 Uiso 1 1 calc R U . . .
H2B H 0.107338 0.245342 0.764819 0.060 Uiso 1 1 calc R U . . .
H2C H 0.078899 0.404741 0.731552 0.060 Uiso 1 1 calc R U . . .
O2 O 0.4527(2) 0.0684(5) 0.6839(3) 0.0915(17) Uani 0.5 1 d . U P A -1
H2 H 0.466804 0.051521 0.651266 0.137 Uiso 0.5 1 calc R U P A -1
C28 C 0.4916(4) 0.1116(7) 0.7334(7) 0.101(4) Uani 0.5 1 d . U P A -1
H28A H 0.524016 0.127500 0.715469 0.152 Uiso 0.5 1 calc R U P A -1
H28B H 0.497045 0.046410 0.766207 0.152 Uiso 0.5 1 calc R U P A -1
H28C H 0.479793 0.189794 0.752001 0.152 Uiso 0.5 1 calc R U P A -1
O4 O 0.4828(3) 0.8762(6) 0.4748(3) 0.115(2) Uani 0.5 1 d D . P B 2
H4A H 0.489984 0.910569 0.510160 0.172 Uiso 0.5 1 calc R U P B 2
C29 C 0.4451(6) 0.957(2) 0.4016(9) 0.136(5) Uani 0.5 1 d D U P C 1
H29A H 0.436254 0.974441 0.356563 0.204 Uiso 0.5 1 calc R U P C 1
H29B H 0.423746 1.009937 0.426329 0.204 Uiso 0.5 1 calc R U P C 1
H29C H 0.438758 0.867727 0.410090 0.204 Uiso 0.5 1 calc R U P C 1
O3 O 0.4995(2) 0.9862(7) 0.4193(3) 0.108(2) Uani 0.5 1 d D . P C 1
H3A H 0.515227 0.979047 0.388216 0.161 Uiso 0.5 1 d R U P C 1
C30 C 0.4635(7) 0.970(2) 0.4292(9) 0.138(5) Uani 0.5 1 d D U P B 2
H30A H 0.475799 0.952959 0.389175 0.206 Uiso 0.5 1 d R U P B 2
H30B H 0.475469 1.052299 0.443765 0.206 Uiso 0.5 1 d R U P B 2
H30C H 0.426489 0.969129 0.424545 0.206 Uiso 0.5 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 1.9349(14) . ?
Fe1 N7 1.9531(15) . ?
Fe1 N3 2.0311(14) . ?
Fe1 N2 1.9660(14) . ?
Fe1 N4 1.9653(16) . ?
Fe1 N5 1.9674(16) . ?
O1 C11 1.376(2) . ?
O1 C12 1.348(2) . ?
N6 C26 1.150(2) . ?
N1 N2 1.4016(19) . ?
N1 C11 1.294(2) . ?
N7 C27 1.148(2) . ?
N3 C15 1.500(2) . ?
N3 C14 1.487(3) . ?
N3 C13 1.506(2) . ?
N2 C12 1.282(2) . ?
N4 C25 1.341(3) . ?
N4 C21 1.354(2) . ?
N5 C20 1.338(2) . ?
N5 C16 1.357(2) . ?
C26 B1 1.589(2) . ?
C11 C10 1.461(2) . ?
C12 C13 1.481(2) . ?
C27 B2 1.584(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(3) . ?
C10 C1 1.374(3) . ?
C10 C9 1.422(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(3) . ?
C21 C15 1.505(3) . ?
C21 C22 1.387(3) . ?
C16 C14 1.502(3) . ?
C16 C17 1.383(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 C1 1.428(3) . ?
C2 C7 1.413(3) . ?
C2 C3 1.418(3) . ?
C1 H1 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.374(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C7 C8 1.407(3) . ?
C7 C6 1.429(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
B1 H1A 1.1901 . ?
B1 H1B 1.1901 . ?
B1 H1C 1.1901 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.420(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.342(4) . ?
C5 H5 0.9500 . ?
B2 H2A 1.1901 . ?
B2 H2B 1.1901 . ?
B2 H2C 1.1901 . ?
O2 H2 0.8400 . ?
O2 C28 1.456(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O4 H4A 0.8400 . ?
O4 C30 1.443(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O3 1.460(16) . ?
O3 H3A 0.8199 . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9599 . ?

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
N6 Fe1 N7 89.53(6) . . ?
N6 Fe1 N3 178.21(7) . . ?
N6 Fe1 N2 96.20(6) . . ?
N6 Fe1 N4 94.64(6) . . ?
N6 Fe1 N5 98.50(6) . . ?
N7 Fe1 N3 91.51(6) . . ?
N7 Fe1 N2 174.27(5) . . ?
N7 Fe1 N4 91.96(6) . . ?
N7 Fe1 N5 89.12(6) . . ?
N2 Fe1 N3 82.76(6) . . ?
N2 Fe1 N5 90.06(6) . . ?
N4 Fe1 N3 83.88(7) . . ?
N4 Fe1 N2 87.55(6) . . ?
N4 Fe1 N5 166.83(6) . . ?
N5 Fe1 N3 82.97(7) . . ?
C12 O1 C11 102.48(13) . . ?
C26 N6 Fe1 171.10(13) . . ?
C11 N1 N2 104.90(14) . . ?
C27 N7 Fe1 177.37(15) . . ?
C15 N3 Fe1 104.40(11) . . ?
C15 N3 C13 110.76(16) . . ?
C14 N3 Fe1 104.82(11) . . ?
C14 N3 C15 113.98(15) . . ?
C14 N3 C13 109.91(15) . . ?
C13 N3 Fe1 112.79(11) . . ?
N1 N2 Fe1 137.89(11) . . ?
C12 N2 Fe1 114.40(11) . . ?
C12 N2 N1 107.71(14) . . ?
C25 N4 Fe1 127.14(12) . . ?
C25 N4 C21 118.72(17) . . ?
C21 N4 Fe1 113.59(14) . . ?
C20 N5 Fe1 127.81(12) . . ?
C20 N5 C16 118.70(17) . . ?
C16 N5 Fe1 113.39(13) . . ?
N6 C26 B1 175.95(17) . . ?
O1 C11 C10 119.41(15) . . ?
N1 C11 O1 112.58(14) . . ?
N1 C11 C10 128.01(16) . . ?
O1 C12 C13 124.34(15) . . ?
N2 C12 O1 112.32(15) . . ?
N2 C12 C13 123.34(15) . . ?
N7 C27 B2 179.7(2) . . ?
N5 C20 H20 118.8 . . ?
N5 C20 C19 122.38(17) . . ?
C19 C20 H20 118.8 . . ?
C1 C10 C11 120.71(18) . . ?
C1 C10 C9 120.84(17) . . ?
C9 C10 C11 118.45(16) . . ?
N4 C25 H25 118.7 . . ?
N4 C25 C24 122.69(18) . . ?
C24 C25 H25 118.7 . . ?
N4 C21 C15 114.41(17) . . ?
N4 C21 C22 121.4(2) . . ?
C22 C21 C15 124.13(18) . . ?
N5 C16 C14 114.79(17) . . ?
N5 C16 C17 121.97(19) . . ?
C17 C16 C14 123.24(17) . . ?
N3 C15 C21 108.62(14) . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
C21 C15 H15A 110.0 . . ?
C21 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C7 C2 C1 119.17(18) . . ?
C7 C2 C3 120.2(2) . . ?
C3 C2 C1 120.7(2) . . ?
C10 C1 C2 119.79(19) . . ?
C10 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
N3 C14 C16 108.17(14) . . ?
N3 C14 H14A 110.1 . . ?
N3 C14 H14B 110.1 . . ?
C16 C14 H14A 110.1 . . ?
C16 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.58(19) . . ?
C8 C9 H9 120.2 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 H24 120.7 . . ?
N3 C13 H13A 110.4 . . ?
N3 C13 H13B 110.4 . . ?
C12 C13 N3 106.61(14) . . ?
C12 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.24(19) . . ?
C23 C22 H22 120.4 . . ?
C2 C7 C6 118.5(2) . . ?
C8 C7 C2 119.65(19) . . ?
C8 C7 C6 121.8(2) . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C16 C17 C18 118.87(18) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C26 B1 H1A 109.5 . . ?
C26 B1 H1B 109.5 . . ?
C26 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C27 B2 H2A 109.5 . . ?
C27 B2 H2B 109.5 . . ?
C27 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C28 O2 H2 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 O4 H4A 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
C29 O3 H3A 109.2 . . ?
O4 C30 H30A 109.9 . . ?
O4 C30 H30B 109.1 . . ?
O4 C30 H30C 109.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C15 C21 40.66(16) . . . . ?
Fe1 N3 C14 C16 -41.65(15) . . . . ?
Fe1 N3 C13 C12 -3.3(2) . . . . ?
Fe1 N2 C12 O1 -179.15(11) . . . . ?
Fe1 N2 C12 C13 0.4(2) . . . . ?
Fe1 N4 C25 C24 171.32(13) . . . . ?
Fe1 N4 C21 C15 9.88(18) . . . . ?
Fe1 N4 C21 C22 -171.65(14) . . . . ?
Fe1 N5 C20 C19 -176.62(14) . . . . ?
Fe1 N5 C16 C14 -6.07(19) . . . . ?
Fe1 N5 C16 C17 175.06(15) . . . . ?
O1 C11 C10 C1 6.2(2) . . . . ?
O1 C11 C10 C9 -173.23(16) . . . . ?
O1 C12 C13 N3 -178.53(17) . . . . ?
N1 N2 C12 O1 0.7(2) . . . . ?
N1 N2 C12 C13 -179.78(18) . . . . ?
N1 C11 C10 C1 -173.92(18) . . . . ?
N1 C11 C10 C9 6.6(3) . . . . ?
N2 N1 C11 O1 1.33(19) . . . . ?
N2 N1 C11 C10 -178.51(16) . . . . ?
N2 C12 C13 N3 2.0(3) . . . . ?
N4 C25 C24 C23 -1.0(3) . . . . ?
N4 C21 C15 N3 -34.9(2) . . . . ?
N4 C21 C22 C23 -0.6(3) . . . . ?
N5 C20 C19 C18 1.7(3) . . . . ?
N5 C16 C14 N3 32.9(2) . . . . ?
N5 C16 C17 C18 2.4(3) . . . . ?
C11 O1 C12 N2 0.1(2) . . . . ?
C11 O1 C12 C13 -179.43(19) . . . . ?
C11 N1 N2 Fe1 178.55(14) . . . . ?
C11 N1 N2 C12 -1.22(19) . . . . ?
C11 C10 C1 C2 179.88(16) . . . . ?
C11 C10 C9 C8 -179.37(18) . . . . ?
C12 O1 C11 N1 -0.94(19) . . . . ?
C12 O1 C11 C10 178.92(15) . . . . ?
C20 N5 C16 C14 177.31(16) . . . . ?
C20 N5 C16 C17 -1.6(3) . . . . ?
C20 C19 C18 C17 -0.8(3) . . . . ?
C10 C9 C8 C7 -0.7(3) . . . . ?
C25 N4 C21 C15 -178.03(15) . . . . ?
C25 N4 C21 C22 0.4(2) . . . . ?
C25 C24 C23 C22 0.8(3) . . . . ?
C21 N4 C25 C24 0.4(2) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C16 N5 C20 C19 -0.5(3) . . . . ?
C15 N3 C14 C16 -155.17(14) . . . . ?
C15 N3 C13 C12 113.33(17) . . . . ?
C15 C21 C22 C23 177.67(18) . . . . ?
C2 C7 C8 C9 -0.3(3) . . . . ?
C2 C7 C6 C5 -1.0(4) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C1 C10 C9 C8 1.2(3) . . . . ?
C1 C2 C7 C8 0.8(3) . . . . ?
C1 C2 C7 C6 -179.71(19) . . . . ?
C1 C2 C3 C4 -179.79(19) . . . . ?
C14 N3 C15 C21 154.44(14) . . . . ?
C14 N3 C13 C12 -119.84(17) . . . . ?
C14 C16 C17 C18 -176.37(19) . . . . ?
C9 C10 C1 C2 -0.7(3) . . . . ?
C19 C18 C17 C16 -1.1(3) . . . . ?
C13 N3 C15 C21 -81.00(17) . . . . ?
C13 N3 C14 C16 79.82(17) . . . . ?
C22 C21 C15 N3 146.67(17) . . . . ?
C7 C2 C1 C10 -0.3(3) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C7 C6 C5 C4 0.5(4) . . . . ?
C17 C16 C14 N3 -148.20(18) . . . . ?
C8 C7 C6 C5 178.5(2) . . . . ?
C3 C2 C1 C10 178.99(18) . . . . ?
C3 C2 C7 C8 -178.52(19) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_je-266-1b-220k_b
_database_code_depnum_ccdc_archive 'CCDC 2264783'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_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         'C27 H27 B2 Fe N7 O, 1.5(C H4 O)'
_chemical_formula_sum            'C28.50 H33 B2 Fe N7 O2.50'
_chemical_formula_weight         591.09
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.7229(7)
_cell_length_b                   10.9749(2)
_cell_length_c                   21.1290(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.813(2)
_cell_angle_gamma                90
_cell_volume                     6164.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    56147
_cell_measurement_temperature    220
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.4678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.123
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      220.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
 1488 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6187
_reflns_number_total             9010
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C28
 1.48 with sigma of 0.02
 C29-O3 \\sim C30-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O2(0.5) H2(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) O3(0.5) H3A(0.5) O4(0.5) H4A(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C20(H20), C9(H9), C22(H22), C24(H24), C19(H19), C3(H3),
 C23(H23), C17(H17), C8(H8), C18(H18), C4(H4), C5(H5), C6(H6)
5.d Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), C29(H29A,H29B,H29C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3A), O4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.24246(2) 0.62951(2) 0.62730(2) 0.03596(9) Uani 1 1 d . . . . .
O1 O 0.35549(4) 0.43014(10) 0.54618(6) 0.0409(3) Uani 1 1 d . . . . .
N2 N 0.30466(5) 0.57393(11) 0.57264(6) 0.0372(3) Uani 1 1 d . . . . .
N3 N 0.25572(6) 0.43010(12) 0.65559(7) 0.0421(3) Uani 1 1 d . . . . .
N5 N 0.19207(6) 0.53177(12) 0.56011(7) 0.0412(3) Uani 1 1 d . . . . .
N4 N 0.30151(6) 0.63925(13) 0.70472(7) 0.0431(3) Uani 1 1 d . . . . .
N1 N 0.33642(6) 0.62507(12) 0.53074(7) 0.0392(3) Uani 1 1 d . . . . .
N6 N 0.24137(6) 0.81135(13) 0.60481(8) 0.0450(3) Uani 1 1 d . . . . .
N7 N 0.18369(7) 0.64717(14) 0.68893(8) 0.0509(4) Uani 1 1 d . . . . .
C11 C 0.36510(6) 0.53740(15) 0.51591(8) 0.0399(3) Uani 1 1 d . . . . .
C26 C 0.23843(7) 0.91505(15) 0.59874(8) 0.0405(3) Uani 1 1 d . . . . .
C12 C 0.31723(6) 0.46132(14) 0.58005(8) 0.0381(3) Uani 1 1 d . . . . .
C16 C 0.31000(8) 0.53504(19) 0.73830(8) 0.0503(5) Uani 1 1 d . . . . .
C21 C 0.18358(7) 0.41448(15) 0.57493(9) 0.0443(4) Uani 1 1 d . . . . .
C15 C 0.20573(8) 0.37399(14) 0.64011(10) 0.0480(4) Uani 1 1 d . . . . .
H15A H 0.183365 0.398035 0.671932 0.058 Uiso 1 1 calc R U . . .
H15B H 0.208898 0.285035 0.641042 0.058 Uiso 1 1 calc R U . . .
C14 C 0.27158(8) 0.43680(18) 0.72469(9) 0.0538(5) Uani 1 1 d . . . . .
H14A H 0.285805 0.358340 0.739543 0.065 Uiso 1 1 calc R U . . .
H14B H 0.242286 0.453716 0.747686 0.065 Uiso 1 1 calc R U . . .
C10 C 0.40437(7) 0.54192(18) 0.47265(9) 0.0459(4) Uani 1 1 d . . . . .
C2 C 0.47404(7) 0.4514(2) 0.42426(10) 0.0565(5) Uani 1 1 d . . . . .
C25 C 0.17160(7) 0.57472(17) 0.50389(9) 0.0487(4) Uani 1 1 d . . . . .
H25 H 0.177505 0.656364 0.493436 0.058 Uiso 1 1 calc R U . . .
C1 C 0.43563(7) 0.44439(19) 0.46619(9) 0.0488(4) Uani 1 1 d . . . . .
H1 H 0.431661 0.372720 0.489524 0.059 Uiso 1 1 calc R U . . .
C20 C 0.33380(7) 0.73180(19) 0.71467(9) 0.0510(4) Uani 1 1 d . . . . .
H20 H 0.327912 0.803529 0.690758 0.061 Uiso 1 1 calc R U . . .
C27 C 0.15277(8) 0.65373(19) 0.72145(10) 0.0531(5) Uani 1 1 d . . . . .
C13 C 0.29406(8) 0.37047(14) 0.62001(10) 0.0481(4) Uani 1 1 d . . . . .
H13A H 0.320094 0.333522 0.649998 0.058 Uiso 1 1 calc R U . . .
H13B H 0.278270 0.305680 0.593011 0.058 Uiso 1 1 calc R U . . .
C9 C 0.40934(9) 0.6497(2) 0.43695(11) 0.0625(5) Uani 1 1 d . . . . .
H9 H 0.387317 0.715516 0.440771 0.075 Uiso 1 1 calc R U . . .
C22 C 0.15558(9) 0.33742(18) 0.53297(11) 0.0596(5) Uani 1 1 d . . . . .
H22 H 0.150912 0.255362 0.543681 0.072 Uiso 1 1 calc R U . . .
C7 C 0.47923(9) 0.5607(3) 0.39027(11) 0.0659(6) Uani 1 1 d . . . . .
C24 C 0.14216(9) 0.5037(2) 0.46069(11) 0.0618(5) Uani 1 1 d . . . . .
H24 H 0.127557 0.537033 0.422192 0.074 Uiso 1 1 calc R U . . .
C19 C 0.37541(8) 0.7259(3) 0.75871(11) 0.0683(6) Uani 1 1 d . . . . .
H19 H 0.397406 0.792624 0.765002 0.082 Uiso 1 1 calc R U . . .
C3 C 0.50569(8) 0.3532(3) 0.41502(13) 0.0712(7) Uani 1 1 d . . . . .
H3 H 0.501939 0.279935 0.437113 0.085 Uiso 1 1 calc R U . . .
C23 C 0.13465(10) 0.3829(2) 0.47521(13) 0.0682(6) Uani 1 1 d . . . . .
H23 H 0.115536 0.332078 0.446198 0.082 Uiso 1 1 calc R U . . .
C17 C 0.35128(10) 0.5242(3) 0.78315(10) 0.0734(7) Uani 1 1 d . . . . .
H17 H 0.356926 0.451832 0.806559 0.088 Uiso 1 1 calc R U . . .
C8 C 0.44635(10) 0.6577(3) 0.39687(12) 0.0723(7) Uani 1 1 d . . . . .
H8 H 0.449697 0.729516 0.373433 0.087 Uiso 1 1 calc R U . . .
B1 B 0.23345(9) 1.05840(18) 0.59317(11) 0.0499(5) Uani 1 1 d . . . . .
H1A H 0.190400 1.086601 0.592565 0.075 Uiso 1 1 calc R U . . .
H1B H 0.249079 1.091582 0.545289 0.075 Uiso 1 1 calc R U . . .
H1C H 0.257121 1.104841 0.637480 0.075 Uiso 1 1 calc R U . . .
C18 C 0.38411(10) 0.6214(3) 0.79303(12) 0.0829(9) Uani 1 1 d . . . . .
H18 H 0.412316 0.615491 0.823299 0.099 Uiso 1 1 calc R U . . .
C4 C 0.54202(11) 0.3623(3) 0.37427(16) 0.0916(10) Uani 1 1 d . . . . .
H4 H 0.562940 0.295436 0.368082 0.110 Uiso 1 1 calc R U . . .
C5 C 0.54802(12) 0.4711(4) 0.34185(17) 0.1054(13) Uani 1 1 d . . . . .
H5 H 0.573577 0.476660 0.314515 0.126 Uiso 1 1 calc R U . . .
C6 C 0.51857(11) 0.5678(4) 0.34841(14) 0.0926(10) Uani 1 1 d . . . . .
H6 H 0.523457 0.639993 0.325889 0.111 Uiso 1 1 calc R U . . .
B2 B 0.10974(13) 0.6657(5) 0.76740(18) 0.1049(14) Uani 1 1 d . . . . .
H2A H 0.108847 0.767244 0.787055 0.157 Uiso 1 1 calc R U . . .
H2B H 0.117811 0.596963 0.810784 0.157 Uiso 1 1 calc R U . . .
H2C H 0.070242 0.641998 0.738884 0.157 Uiso 1 1 calc R U . . .
O2 O 0.4523(2) 0.9425(6) 0.6830(4) 0.145(2) Uani 0.5 1 d D U P A -1
H2 H 0.465892 0.965307 0.651431 0.217 Uiso 0.5 1 calc R U P A -1
C28 C 0.4885(6) 0.9063(12) 0.7298(8) 0.208(7) Uani 0.5 1 d D U P A -1
H28A H 0.518246 0.955375 0.729739 0.312 Uiso 0.5 1 d R U P A -1
H28B H 0.496666 0.822735 0.722349 0.312 Uiso 0.5 1 d R U P A -1
H28C H 0.475416 0.913415 0.770359 0.312 Uiso 0.5 1 d R U P A -1
C30 C 0.4510(15) -0.050(4) 0.4503(17) 0.57(4) Uani 0.5 1 d D U P B 2
H30A H 0.485979 -0.048691 0.467758 0.861 Uiso 0.5 1 d R U P B 2
H30B H 0.441319 -0.132921 0.438608 0.861 Uiso 0.5 1 d R U P B 2
H30C H 0.430069 -0.020351 0.481898 0.861 Uiso 0.5 1 d R U P B 2
O3 O 0.4955(3) 0.0064(8) 0.4176(4) 0.154(3) Uani 0.5 1 d D U P C 1
H3A H 0.500343 -0.065000 0.429602 0.231 Uiso 0.5 1 calc R U P C 1
O4 O 0.4455(3) 0.0228(9) 0.3964(5) 0.183(3) Uani 0.5 1 d D U P B 2
H4A H 0.471744 0.020958 0.378547 0.275 Uiso 0.5 1 calc R U P B 2
C29 C 0.4889(6) 0.0794(11) 0.4695(7) 0.201(6) Uani 0.5 1 d D U P C 1
H29A H 0.461790 0.136644 0.458246 0.302 Uiso 0.5 1 calc R U P C 1
H29B H 0.519693 0.123765 0.482020 0.302 Uiso 0.5 1 calc R U P C 1
H29C H 0.480518 0.028882 0.504598 0.302 Uiso 0.5 1 calc R U P C 1


_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 N2 2.2041(14) . ?
Fe1 N3 2.2868(13) . ?
Fe1 N5 2.1429(15) . ?
Fe1 N4 2.1573(15) . ?
Fe1 N6 2.0510(15) . ?
Fe1 N7 2.1479(18) . ?
O1 C11 1.376(2) . ?
O1 C12 1.3500(19) . ?
N2 N1 1.4040(19) . ?
N2 C12 1.2860(19) . ?
N3 C15 1.477(3) . ?
N3 C14 1.480(2) . ?
N3 C13 1.483(2) . ?
N5 C21 1.349(2) . ?
N5 C25 1.342(2) . ?
N4 C16 1.353(2) . ?
N4 C20 1.335(3) . ?
N1 C11 1.288(2) . ?
N6 C26 1.147(2) . ?
N7 C27 1.129(3) . ?
C11 C10 1.461(2) . ?
C26 B1 1.582(3) . ?
C12 C13 1.482(2) . ?
C16 C14 1.496(3) . ?
C16 C17 1.385(3) . ?
C21 C15 1.510(3) . ?
C21 C22 1.388(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C10 C1 1.373(3) . ?
C10 C9 1.417(3) . ?
C2 C1 1.424(3) . ?
C2 C7 1.412(4) . ?
C2 C3 1.396(3) . ?
C25 H25 0.9400 . ?
C25 C24 1.384(3) . ?
C1 H1 0.9400 . ?
C20 H20 0.9400 . ?
C20 C19 1.378(3) . ?
C27 B2 1.584(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C9 H9 0.9400 . ?
C9 C8 1.368(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.383(3) . ?
C7 C8 1.396(4) . ?
C7 C6 1.443(3) . ?
C24 H24 0.9400 . ?
C24 C23 1.380(3) . ?
C19 H19 0.9400 . ?
C19 C18 1.364(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.365(4) . ?
C23 H23 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.384(4) . ?
C8 H8 0.9400 . ?
B1 H1A 1.1901 . ?
B1 H1B 1.1901 . ?
B1 H1C 1.1901 . ?
C18 H18 0.9400 . ?
C4 H4 0.9400 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.337(5) . ?
C6 H6 0.9400 . ?
B2 H2A 1.1901 . ?
B2 H2B 1.1901 . ?
B2 H2C 1.1901 . ?
O2 H2 0.8300 . ?
O2 C28 1.371(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9602 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 O4 1.39(2) . ?
O3 H3A 0.8300 . ?
O3 C29 1.383(15) . ?
O4 H4A 0.8300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 76.52(5) . . ?
N5 Fe1 N2 88.33(5) . . ?
N5 Fe1 N3 76.38(5) . . ?
N5 Fe1 N4 152.80(5) . . ?
N5 Fe1 N7 89.88(6) . . ?
N4 Fe1 N2 83.02(5) . . ?
N4 Fe1 N3 76.53(6) . . ?
N6 Fe1 N2 98.14(6) . . ?
N6 Fe1 N3 171.86(6) . . ?
N6 Fe1 N5 109.90(6) . . ?
N6 Fe1 N4 96.87(6) . . ?
N6 Fe1 N7 93.36(6) . . ?
N7 Fe1 N2 168.28(5) . . ?
N7 Fe1 N3 91.80(5) . . ?
N7 Fe1 N4 93.41(6) . . ?
C12 O1 C11 102.50(12) . . ?
N1 N2 Fe1 139.10(10) . . ?
C12 N2 Fe1 113.81(11) . . ?
C12 N2 N1 107.08(13) . . ?
C15 N3 Fe1 103.20(10) . . ?
C15 N3 C14 113.65(14) . . ?
C15 N3 C13 111.06(15) . . ?
C14 N3 Fe1 103.39(10) . . ?
C14 N3 C13 112.24(15) . . ?
C13 N3 Fe1 112.75(9) . . ?
C21 N5 Fe1 115.66(12) . . ?
C25 N5 Fe1 125.67(12) . . ?
C25 N5 C21 118.52(16) . . ?
C16 N4 Fe1 115.26(13) . . ?
C20 N4 Fe1 124.63(13) . . ?
C20 N4 C16 119.27(17) . . ?
C11 N1 N2 105.50(12) . . ?
C26 N6 Fe1 172.08(15) . . ?
C27 N7 Fe1 178.47(16) . . ?
O1 C11 C10 119.97(15) . . ?
N1 C11 O1 112.47(14) . . ?
N1 C11 C10 127.56(16) . . ?
N6 C26 B1 177.59(19) . . ?
O1 C12 C13 120.93(13) . . ?
N2 C12 O1 112.43(14) . . ?
N2 C12 C13 126.64(15) . . ?
N4 C16 C14 115.65(16) . . ?
N4 C16 C17 120.7(2) . . ?
C17 C16 C14 123.6(2) . . ?
N5 C21 C15 115.64(16) . . ?
N5 C21 C22 121.70(18) . . ?
C22 C21 C15 122.65(16) . . ?
N3 C15 C21 109.97(14) . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C21 C15 H15A 109.7 . . ?
C21 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N3 C14 C16 110.34(14) . . ?
N3 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C16 C14 H14A 109.6 . . ?
C16 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C1 C10 C11 121.24(18) . . ?
C1 C10 C9 120.50(18) . . ?
C9 C10 C11 118.26(17) . . ?
C7 C2 C1 118.4(2) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 C7 119.5(2) . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C24 122.65(18) . . ?
C24 C25 H25 118.7 . . ?
C10 C1 C2 120.2(2) . . ?
C10 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
N4 C20 H20 118.8 . . ?
N4 C20 C19 122.4(2) . . ?
C19 C20 H20 118.8 . . ?
N7 C27 B2 178.8(3) . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C12 C13 N3 109.99(12) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.19(19) . . ?
C23 C22 H22 120.4 . . ?
C2 C7 C6 118.2(3) . . ?
C8 C7 C2 120.1(2) . . ?
C8 C7 C6 121.6(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 H24 120.6 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C26 B1 H1A 109.5 . . ?
C26 B1 H1B 109.5 . . ?
C26 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C27 B2 H2A 109.5 . . ?
C27 B2 H2B 109.5 . . ?
C27 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C28 O2 H2 109.5 . . ?
O2 C28 H28A 111.1 . . ?
O2 C28 H28B 108.2 . . ?
O2 C28 H28C 109.0 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C30 H30A 108.8 . . ?
O4 C30 H30B 109.2 . . ?
O4 C30 H30C 110.5 . . ?
C29 O3 H3A 109.5 . . ?
C30 O4 H4A 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N1 C11 -179.62(13) . . . . ?
Fe1 N2 C12 O1 -179.79(10) . . . . ?
Fe1 N2 C12 C13 0.5(2) . . . . ?
Fe1 N3 C15 C21 46.13(15) . . . . ?
Fe1 N3 C14 C16 -45.92(16) . . . . ?
Fe1 N3 C13 C12 5.8(2) . . . . ?
Fe1 N5 C21 C15 7.10(19) . . . . ?
Fe1 N5 C21 C22 -173.85(15) . . . . ?
Fe1 N5 C25 C24 175.23(16) . . . . ?
Fe1 N4 C16 C14 -10.7(2) . . . . ?
Fe1 N4 C16 C17 170.83(15) . . . . ?
Fe1 N4 C20 C19 -169.89(15) . . . . ?
O1 C11 C10 C1 -6.7(3) . . . . ?
O1 C11 C10 C9 172.98(17) . . . . ?
O1 C12 C13 N3 175.86(15) . . . . ?
N2 N1 C11 O1 -1.23(19) . . . . ?
N2 N1 C11 C10 178.85(16) . . . . ?
N2 C12 C13 N3 -4.5(3) . . . . ?
N5 C21 C15 N3 -38.4(2) . . . . ?
N5 C21 C22 C23 -1.9(3) . . . . ?
N5 C25 C24 C23 -1.8(3) . . . . ?
N4 C16 C14 N3 40.6(2) . . . . ?
N4 C16 C17 C18 -0.4(3) . . . . ?
N4 C20 C19 C18 0.5(3) . . . . ?
N1 N2 C12 O1 -0.11(19) . . . . ?
N1 N2 C12 C13 -179.80(18) . . . . ?
N1 C11 C10 C1 173.25(18) . . . . ?
N1 C11 C10 C9 -7.1(3) . . . . ?
C11 O1 C12 N2 -0.59(18) . . . . ?
C11 O1 C12 C13 179.12(17) . . . . ?
C11 C10 C1 C2 -179.27(16) . . . . ?
C11 C10 C9 C8 178.8(2) . . . . ?
C12 O1 C11 N1 1.16(19) . . . . ?
C12 O1 C11 C10 -178.92(15) . . . . ?
C12 N2 N1 C11 0.81(19) . . . . ?
C16 N4 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C21 N5 C25 C24 0.1(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C15 N3 C14 C16 -157.05(14) . . . . ?
C15 N3 C13 C12 121.03(17) . . . . ?
C15 C21 C22 C23 177.1(2) . . . . ?
C14 N3 C15 C21 157.38(14) . . . . ?
C14 N3 C13 C12 -110.51(18) . . . . ?
C14 C16 C17 C18 -178.7(2) . . . . ?
C10 C9 C8 C7 0.4(4) . . . . ?
C2 C7 C8 C9 1.2(4) . . . . ?
C2 C7 C6 C5 1.5(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C25 N5 C21 C15 -177.28(16) . . . . ?
C25 N5 C21 C22 1.8(3) . . . . ?
C25 C24 C23 C22 1.7(4) . . . . ?
C1 C10 C9 C8 -1.6(3) . . . . ?
C1 C2 C7 C8 -1.6(3) . . . . ?
C1 C2 C7 C6 179.3(2) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C20 N4 C16 C14 179.24(16) . . . . ?
C20 N4 C16 C17 0.8(3) . . . . ?
C20 C19 C18 C17 -0.1(4) . . . . ?
C13 N3 C15 C21 -74.92(17) . . . . ?
C13 N3 C14 C16 75.87(18) . . . . ?
C9 C10 C1 C2 1.1(3) . . . . ?
C22 C21 C15 N3 142.52(18) . . . . ?
C7 C2 C1 C10 0.5(3) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
C3 C2 C1 C10 -178.21(19) . . . . ?
C3 C2 C7 C8 177.1(2) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C17 C16 C14 N3 -141.01(19) . . . . ?
C8 C7 C6 C5 -177.6(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
