# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1814820'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-03-14 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         'C27 H6 Co Fe2 N3 O15 S3'
_chemical_formula_sum            'C27 H6 Co Fe2 N3 O15 S3'
_chemical_formula_weight         879.16

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   17.856(5)
_cell_length_b                   9.751(5)
_cell_length_c                   21.203(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.928(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3598(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19998
_cell_measurement_theta_min      1.170
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.495
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19998
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6335
_reflns_number_gt                5501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+10.4347P] 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         6335
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.27736(3) 0.10335(5) 0.79118(2) 0.01942(13) Uani 1 1 d . . . . .
Fe2 Fe -0.28538(3) -0.22556(5) 0.56013(3) 0.02106(14) Uani 1 1 d . . . . .
Co1 Co 0.19645(3) 0.11957(6) 0.62085(3) 0.02981(15) Uani 1 1 d . . . . .
S1 S -0.02598(6) -0.06924(12) 0.67059(5) 0.0358(3) Uani 1 1 d . . . . .
S2 S -0.51377(6) -0.13638(11) 0.71099(5) 0.0302(2) Uani 1 1 d . . . . .
S3 S -0.23756(7) 0.29728(11) 0.49546(6) 0.0398(3) Uani 1 1 d . . . . .
O11 O -0.25583(16) -0.1026(3) 0.49148(13) 0.0302(6) Uani 1 1 d . . . . .
O2 O -0.18432(15) -0.1710(3) 0.62529(14) 0.0347(7) Uani 1 1 d . . . . .
O6 O -0.37264(15) -0.2648(3) 0.68982(14) 0.0333(7) Uani 1 1 d . . . . .
O3 O 0.12761(16) 0.0291(4) 0.67147(14) 0.0410(8) Uani 1 1 d . . . . .
O5 O -0.36170(16) -0.1367(3) 0.60472(15) 0.0353(7) Uani 1 1 d . . . . .
O1 O -0.20117(16) -0.2380(3) 0.72202(15) 0.0377(7) Uani 1 1 d . . . . .
C16 C -0.2689(3) 0.2689(5) 0.6060(2) 0.0516(14) Uani 1 1 d . . . . .
H16 H -0.2796 0.2875 0.6461 0.062 Uiso 1 1 calc R U . . .
C8 C -0.4690(2) -0.1071(4) 0.64832(19) 0.0275(8) Uani 1 1 d . . . . .
C17 C -0.2549(3) 0.3672(4) 0.5648(2) 0.0339(10) Uani 1 1 d . . . . .
O4 O 0.18385(16) -0.0292(3) 0.77324(15) 0.0404(8) Uani 1 1 d . . . . .
C2 C -0.0811(2) -0.1526(4) 0.7152(2) 0.0320(9) Uani 1 1 d . . . . .
C13 C -0.2410(2) 0.0187(4) 0.47875(19) 0.0268(8) Uani 1 1 d . . . . .
C7 C -0.3951(2) -0.1761(4) 0.6479(2) 0.0268(9) Uani 1 1 d . . . . .
C3 C -0.0399(3) -0.1850(5) 0.7753(2) 0.0433(12) Uani 1 1 d . . . . .
H3 H -0.0606 -0.2299 0.8062 0.052 Uiso 1 1 calc R U . . .
C10 C -0.5776(2) 0.0281(5) 0.6210(2) 0.0386(11) Uani 1 1 d . . . . .
H10 H -0.6117 0.0898 0.5963 0.046 Uiso 1 1 calc R U . . .
C15 C -0.2652(3) 0.1352(5) 0.5814(2) 0.0527(14) Uani 1 1 d . . . . .
H15 H -0.2729 0.0563 0.6038 0.063 Uiso 1 1 calc R U . . .
C11 C -0.5873(2) -0.0268(4) 0.67746(19) 0.0263(8) Uani 1 1 d . . . . .
C4 C 0.0372(3) -0.1435(5) 0.7860(2) 0.0436(12) Uani 1 1 d . . . . .
H4 H 0.0731 -0.1583 0.8245 0.052 Uiso 1 1 calc R U . . .
C14 C -0.2495(2) 0.1335(4) 0.5221(2) 0.0318(9) Uani 1 1 d . . . . .
C6 C 0.1282(2) -0.0219(4) 0.7256(2) 0.0318(9) Uani 1 1 d . . . . .
C5 C 0.0535(2) -0.0791(5) 0.7336(2) 0.0328(9) Uani 1 1 d . . . . .
C1 C -0.1620(2) -0.1890(4) 0.6850(2) 0.0286(9) Uani 1 1 d . . . . .
C9 C -0.5100(2) -0.0188(5) 0.6042(2) 0.0383(11) Uani 1 1 d . . . . .
H9 H -0.4951 0.0078 0.5667 0.046 Uiso 1 1 calc R U . . .
O12 O -0.21895(18) 0.0506(3) 0.42849(14) 0.0365(7) Uani 1 1 d . . . . .
C18 C -0.2585(2) 0.5153(4) 0.57046(19) 0.0279(9) Uani 1 1 d . . . . .
C12 C -0.6470(2) 0.0055(4) 0.71341(19) 0.0260(8) Uani 1 1 d . . . . .
O7 O -0.69748(14) 0.0958(3) 0.69098(13) 0.0292(6) Uani 1 1 d . . . . .
O9 O -0.29237(16) 0.5705(3) 0.60995(13) 0.0285(6) Uani 1 1 d . . . . .
O10 O -0.23418(19) 0.5889(3) 0.53065(16) 0.0416(8) Uani 1 1 d . . . . .
O8 O -0.64406(16) -0.0486(3) 0.76713(14) 0.0342(7) Uani 1 1 d . . . . .
O13 O -0.3871(2) -0.2834(4) 0.48810(17) 0.0544(9) Uani 1 1 d . . . . .
N1 N -0.4647(3) -0.4275(6) 0.4203(3) 0.0769(17) Uani 1 1 d . . . . .
C21 C -0.3957(4) -0.3819(6) 0.4537(3) 0.0648(17) Uani 1 1 d . . . . .
C20 C -0.5358(5) -0.3573(10) 0.4225(5) 0.109(3) Uani 1 1 d . . . . .
C19 C -0.4689(7) -0.5543(10) 0.3828(5) 0.145(5) Uani 1 1 d . . . . .
O14 O 0.2139(2) 0.3270(3) 0.63240(16) 0.0454(8) Uani 1 1 d . . . . .
O15 O 0.09669(17) 0.1677(4) 0.55145(16) 0.0488(9) Uani 1 1 d . . . . .
N2 N 0.0269(2) 0.2886(5) 0.4695(2) 0.0488(10) Uani 1 1 d . . . . .
N3 N 0.2550(3) 0.5206(4) 0.6870(2) 0.0516(11) Uani 1 1 d . . . . .
C22 C 0.0917(3) 0.2577(5) 0.5100(2) 0.0412(11) Uani 1 1 d . . . . .
C25 C 0.2626(3) 0.3911(5) 0.6710(3) 0.0479(12) Uani 1 1 d . . . . .
C23 C 0.0251(4) 0.3968(7) 0.4203(3) 0.0734(18) Uani 1 1 d . . . . .
C24 C -0.0438(3) 0.2134(9) 0.4705(4) 0.083(2) Uani 1 1 d . . . . .
C26 C 0.1838(4) 0.5937(7) 0.6638(4) 0.095(3) Uani 1 1 d . . . . .
C27 C 0.3139(5) 0.5881(7) 0.7360(4) 0.105(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
Fe1 O1 2.038(3) 2_556 ?
Fe1 O9 2.078(3) 2_546 ?
Fe1 O4 2.078(3) . ?
Fe1 O6 2.098(3) 2_556 ?
Fe1 O8 2.178(3) 1_655 ?
Fe1 O7 2.269(3) 1_655 ?
Fe2 O5 2.019(3) . ?
Fe2 O11 2.044(3) . ?
Fe2 O2 2.081(3) . ?
Fe2 O13 2.169(3) . ?
Fe2 O10 2.181(3) 1_545 ?
Fe2 O9 2.268(3) 1_545 ?
Co1 O3 2.008(3) . ?
Co1 O12 2.048(3) 3_556 ?
Co1 O14 2.052(3) . ?
Co1 O15 2.094(3) . ?
Co1 O7 2.143(3) 1_655 ?
S1 C2 1.716(4) . ?
S1 C5 1.720(4) . ?
S2 C11 1.718(4) . ?
S2 C8 1.721(4) . ?
S3 C17 1.710(4) . ?
S3 C14 1.723(4) . ?
O11 C13 1.254(5) . ?
O2 C1 1.251(5) . ?
O6 C7 1.241(5) . ?
O6 Fe1 2.098(3) 2_546 ?
O3 C6 1.249(5) . ?
O5 C7 1.259(5) . ?
O1 C1 1.257(5) . ?
O1 Fe1 2.038(3) 2_546 ?
C16 C17 1.358(6) . ?
C16 C15 1.411(6) . ?
C8 C9 1.359(6) . ?
C8 C7 1.484(5) . ?
C17 C18 1.452(6) . ?
O4 C6 1.251(5) . ?
C2 C3 1.358(6) . ?
C2 C1 1.487(5) . ?
C13 O12 1.255(5) . ?
C13 C14 1.479(5) . ?
C3 C4 1.404(6) . ?
C10 C11 1.356(6) . ?
C10 C9 1.408(6) . ?
C15 C14 1.347(6) . ?
C11 C12 1.477(5) . ?
C4 C5 1.363(6) . ?
C6 C5 1.490(5) . ?
O12 Co1 2.048(3) 3_556 ?
C18 O10 1.256(5) . ?
C18 O9 1.258(5) . ?
C12 O8 1.246(5) . ?
C12 O7 1.274(5) . ?
O7 Co1 2.143(3) 1_455 ?
O7 Fe1 2.269(3) 1_455 ?
O9 Fe1 2.078(3) 2_556 ?
O9 Fe2 2.268(3) 1_565 ?
O10 Fe2 2.181(3) 1_565 ?
O8 Fe1 2.178(3) 1_455 ?
O13 C21 1.194(7) . ?
N1 C21 1.352(7) . ?
N1 C20 1.452(11) . ?
N1 C19 1.463(10) . ?
O14 C25 1.225(6) . ?
O15 C22 1.230(6) . ?
N2 C22 1.313(6) . ?
N2 C24 1.464(7) . ?
N2 C23 1.478(7) . ?
N3 C25 1.322(6) . ?
N3 C26 1.445(8) . ?
N3 C27 1.459(8) . ?

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 O9 100.79(12) 2_556 2_546 ?
O1 Fe1 O4 87.87(13) 2_556 . ?
O9 Fe1 O4 90.33(11) 2_546 . ?
O1 Fe1 O6 92.80(13) 2_556 2_556 ?
O9 Fe1 O6 89.13(11) 2_546 2_556 ?
O4 Fe1 O6 179.21(13) . 2_556 ?
O1 Fe1 O8 158.36(12) 2_556 1_655 ?
O9 Fe1 O8 100.77(11) 2_546 1_655 ?
O4 Fe1 O8 93.87(13) . 1_655 ?
O6 Fe1 O8 85.67(12) 2_556 1_655 ?
O1 Fe1 O7 99.32(11) 2_556 1_655 ?
O9 Fe1 O7 158.71(10) 2_546 1_655 ?
O4 Fe1 O7 97.33(11) . 1_655 ?
O6 Fe1 O7 82.98(11) 2_556 1_655 ?
O8 Fe1 O7 59.05(10) 1_655 1_655 ?
O5 Fe2 O11 112.98(12) . . ?
O5 Fe2 O2 98.93(13) . . ?
O11 Fe2 O2 89.96(12) . . ?
O5 Fe2 O13 83.98(14) . . ?
O11 Fe2 O13 87.70(13) . . ?
O2 Fe2 O13 176.82(14) . . ?
O5 Fe2 O10 149.34(11) . 1_545 ?
O11 Fe2 O10 95.23(11) . 1_545 ?
O2 Fe2 O10 92.61(13) . 1_545 ?
O13 Fe2 O10 85.47(14) . 1_545 ?
O5 Fe2 O9 92.57(11) . 1_545 ?
O11 Fe2 O9 153.61(10) . 1_545 ?
O2 Fe2 O9 92.57(11) . 1_545 ?
O13 Fe2 O9 88.59(12) . 1_545 ?
O10 Fe2 O9 58.42(11) 1_545 1_545 ?
O3 Co1 O12 97.51(13) . 3_556 ?
O3 Co1 O14 117.62(14) . . ?
O12 Co1 O14 144.80(13) 3_556 . ?
O3 Co1 O15 87.01(13) . . ?
O12 Co1 O15 93.20(14) 3_556 . ?
O14 Co1 O15 86.87(14) . . ?
O3 Co1 O7 97.66(12) . 1_655 ?
O12 Co1 O7 91.31(12) 3_556 1_655 ?
O14 Co1 O7 86.39(12) . 1_655 ?
O15 Co1 O7 173.05(13) . 1_655 ?
C2 S1 C5 91.2(2) . . ?
C11 S2 C8 91.20(19) . . ?
C17 S3 C14 91.6(2) . . ?
C13 O11 Fe2 143.8(3) . . ?
C1 O2 Fe2 131.9(3) . . ?
C7 O6 Fe1 133.0(3) . 2_546 ?
C6 O3 Co1 141.8(3) . . ?
C7 O5 Fe2 133.5(3) . . ?
C1 O1 Fe1 130.5(3) . 2_546 ?
C17 C16 C15 112.6(4) . . ?
C9 C8 C7 128.8(4) . . ?
C9 C8 S2 111.4(3) . . ?
C7 C8 S2 119.8(3) . . ?
C16 C17 C18 129.2(4) . . ?
C16 C17 S3 111.5(3) . . ?
C18 C17 S3 119.2(3) . . ?
C6 O4 Fe1 125.0(3) . . ?
C3 C2 C1 128.3(4) . . ?
C3 C2 S1 111.8(3) . . ?
C1 C2 S1 119.8(3) . . ?
O11 C13 O12 122.5(4) . . ?
O11 C13 C14 121.6(4) . . ?
O12 C13 C14 115.8(3) . . ?
O6 C7 O5 127.2(4) . . ?
O6 C7 C8 117.2(3) . . ?
O5 C7 C8 115.6(4) . . ?
C2 C3 C4 112.9(4) . . ?
C11 C10 C9 112.4(4) . . ?
C14 C15 C16 113.1(4) . . ?
C10 C11 C12 128.3(4) . . ?
C10 C11 S2 112.0(3) . . ?
C12 C11 S2 119.5(3) . . ?
C5 C4 C3 112.5(4) . . ?
C15 C14 C13 131.4(4) . . ?
C15 C14 S3 111.2(3) . . ?
C13 C14 S3 117.4(3) . . ?
O3 C6 O4 127.3(4) . . ?
O3 C6 C5 115.5(4) . . ?
O4 C6 C5 117.2(4) . . ?
C4 C5 C6 128.7(4) . . ?
C4 C5 S1 111.7(3) . . ?
C6 C5 S1 119.7(3) . . ?
O2 C1 O1 126.2(4) . . ?
O2 C1 C2 117.5(3) . . ?
O1 C1 C2 116.3(4) . . ?
C8 C9 C10 113.0(4) . . ?
C13 O12 Co1 111.6(3) . 3_556 ?
O10 C18 O9 119.5(4) . . ?
O10 C18 C17 118.9(4) . . ?
O9 C18 C17 121.1(4) . . ?
O8 C12 O7 121.0(3) . . ?
O8 C12 C11 119.6(3) . . ?
O7 C12 C11 119.2(4) . . ?
C12 O7 Co1 140.9(3) . 1_455 ?
C12 O7 Fe1 86.8(2) . 1_455 ?
Co1 O7 Fe1 108.47(11) 1_455 1_455 ?
C18 O9 Fe1 139.9(3) . 2_556 ?
C18 O9 Fe2 88.9(2) . 1_565 ?
Fe1 O9 Fe2 109.06(11) 2_556 1_565 ?
C18 O10 Fe2 92.9(2) . 1_565 ?
C12 O8 Fe1 91.7(2) . 1_455 ?
C21 O13 Fe2 127.7(4) . . ?
C21 N1 C20 121.9(6) . . ?
C21 N1 C19 119.5(7) . . ?
C20 N1 C19 118.6(7) . . ?
O13 C21 N1 124.2(7) . . ?
C25 O14 Co1 130.5(3) . . ?
C22 O15 Co1 125.1(3) . . ?
C22 N2 C24 120.7(5) . . ?
C22 N2 C23 120.2(5) . . ?
C24 N2 C23 119.0(5) . . ?
C25 N3 C26 121.1(5) . . ?
C25 N3 C27 121.0(5) . . ?
C26 N3 C27 117.4(5) . . ?
O15 C22 N2 122.9(4) . . ?
O14 C25 N3 124.2(5) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.083

