# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dr155_0ma
_database_code_depnum_ccdc_archive 'CCDC 2063799'
loop_
_audit_author_name
_audit_author_address
'Monika Singh'
;Institute of Nano Science and Technology
India
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            MOF
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H28 Co2 N9 O13'
_chemical_formula_sum            'C31 H28 Co2 N9 O13'
_chemical_formula_weight         852.48

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   13.471(3)
_cell_length_b                   15.430(3)
_cell_length_c                   17.434(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00
_cell_volume                     3623.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9506
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740.0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_T_max  0.282
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39312
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.67
_reflns_number_total             5479
_reflns_number_gt                3597
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+3.7965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3964
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49397(3) 0.22507(2) 0.14037(3) 0.0322(2) Uani 1 1 d . . .
Co2 Co 0.98179(4) 0.78657(3) 0.56013(3) 0.0398(2) Uani 1 1 d . . .
N1 N 0.9307(2) 0.70673(17) 0.4629(2) 0.0470(9) Uani 1 1 d . . .
N2 N 0.5929(2) 0.30698(16) 0.19663(18) 0.0378(8) Uani 1 1 d . . .
N3 N 0.5028(2) 0.14626(15) 0.24499(17) 0.0332(7) Uani 1 1 d . . .
N4 N 0.4091(2) 0.15388(16) 0.05583(18) 0.0396(8) Uani 1 1 d . . .
N5 N 1.0457(2) 0.86429(17) 0.6531(2) 0.0458(8) Uani 1 1 d . . .
N6 N 0.9942(3) 0.6743(2) 0.6726(2) 0.0626(10) Uani 1 1 d . . .
N7 N 0.8344(3) 0.8916(2) 0.5425(2) 0.0582(10) Uani 1 1 d . . .
N8 N 0.3560(2) 0.32953(18) 0.1429(2) 0.0495(9) Uani 1 1 d . . .
N9 N 0.6689(3) 0.2106(2) 0.0318(2) 0.0511(9) Uani 1 1 d . . .
O9 O 0.4163(2) 0.32591(14) 0.08037(17) 0.0503(7) Uani 1 1 d . . .
O6 O 0.7881(2) 0.95121(18) 0.5347(2) 0.0843(11) Uani 1 1 d . . .
O10 O 0.2906(2) 0.37728(18) 0.1467(2) 0.0864(11) Uani 1 1 d . . .
O11 O 0.7553(3) 0.1879(2) 0.0166(2) 0.0863(11) Uani 1 1 d . . .
O12 O 0.6338(4) 0.2650(2) -0.0032(2) 0.1030(14) Uani 1 1 d . . .
O1 O 0.9161(2) 0.71278(18) 0.6631(2) 0.0706(9) Uani 1 1 d . . .
O2 O 1.0649(2) 0.69276(16) 0.62258(19) 0.0584(8) Uani 1 1 d . . .
O5 O 0.91305(19) 0.88109(16) 0.49833(18) 0.0575(8) Uani 1 1 d . . .
O7 O 1.1079(2) 0.80532(17) 0.48510(19) 0.0632(8) Uani 1 1 d . . .
O4 O 0.8109(3) 0.8408(2) 0.5928(3) 0.1018(13) Uani 1 1 d . . .
O3 O 1.0016(3) 0.6237(2) 0.7251(3) 0.1141(15) Uani 1 1 d . . .
O8 O 0.3678(2) 0.27965(15) 0.20134(17) 0.0536(8) Uani 1 1 d . . .
O13 O 0.6199(2) 0.17195(15) 0.08507(18) 0.0583(8) Uani 1 1 d . . .
C19 C 0.4108(3) 0.0772(2) 0.0640(2) 0.0490(11) Uani 1 1 d . . .
H19 H 0.4450 0.0516 0.1045 0.059 Uiso 1 1 calc R . .
C13 C 0.4365(3) 0.14796(19) 0.3094(2) 0.0371(9) Uani 1 1 d . . .
H13 H 0.3802 0.1821 0.3028 0.045 Uiso 1 1 calc R . .
C14 C 0.4435(3) 0.10486(19) 0.3829(2) 0.0388(9) Uani 1 1 d . . .
H14 H 0.3950 0.1114 0.4204 0.047 Uiso 1 1 calc R . .
C16 C 0.5343(3) 0.00612(18) 0.4702(2) 0.0355(9) Uani 1 1 d . . .
H16 H 0.5961 -0.0193 0.4781 0.043 Uiso 1 1 calc R . .
C15 C 0.5230(2) 0.05533(18) 0.3939(2) 0.0328(9) Uani 1 1 d . . .
C5 C 0.8782(3) 0.7282(2) 0.3945(2) 0.0472(11) Uani 1 1 d . . .
H5 H 0.8681 0.7873 0.3880 0.057 Uiso 1 1 calc R . .
C18 C 0.5798(3) 0.0983(2) 0.2562(2) 0.0465(10) Uani 1 1 d . . .
H18 H 0.6275 0.0928 0.2180 0.056 Uiso 1 1 calc R . .
C20 C 0.3603(3) 0.0284(2) 0.0112(2) 0.0489(11) Uani 1 1 d . . .
H20 H 0.3624 -0.0312 0.0192 0.059 Uiso 1 1 calc R . .
C25 C 0.2002(3) 0.0205(2) -0.1817(2) 0.0478(11) Uani 1 1 d . . .
H25 H 0.2041 0.0784 -0.1962 0.057 Uiso 1 1 calc R . .
C26 C 0.1468(3) -0.0335(2) -0.2374(2) 0.0416(10) Uani 1 1 d . . .
C24 C 0.2475(3) 0.0033(2) -0.1103(2) 0.0467(10) Uani 1 1 d . . .
H24 H 0.2411 -0.0541 -0.0948 0.056 Uiso 1 1 calc R . .
C4 C 0.8391(3) 0.6777(2) 0.3355(2) 0.0452(10) Uani 1 1 d . . .
H4 H 0.8070 0.7004 0.2928 0.054 Uiso 1 1 calc R . .
C23 C 0.3550(3) 0.1810(2) -0.0098(2) 0.0528(11) Uani 1 1 d . . .
H23 H 0.3542 0.2408 -0.0168 0.063 Uiso 1 1 calc R . .
C22 C 0.3031(3) 0.1356(2) -0.0658(3) 0.0582(12) Uani 1 1 d . . .
H22 H 0.2710 0.1622 -0.1067 0.070 Uiso 1 1 calc R . .
C21 C 0.3038(3) 0.0561(2) -0.0559(2) 0.0406(10) Uani 1 1 d . . .
C27 C 0.1118(3) -0.0113(2) -0.3165(3) 0.0532(11) Uani 1 1 d . . .
H27 H 0.1253 0.0450 -0.3324 0.064 Uiso 1 1 calc R . .
C10 C 0.6114(3) 0.3744(2) 0.1584(2) 0.0475(10) Uani 1 1 d . . .
H10 H 0.5835 0.3848 0.1105 0.057 Uiso 1 1 calc R . .
C9 C 0.6733(3) 0.4290(2) 0.1915(2) 0.0493(11) Uani 1 1 d . . .
H9 H 0.6882 0.4798 0.1652 0.059 Uiso 1 1 calc R . .
C8 C 0.7216(3) 0.4162(2) 0.2681(2) 0.0406(10) Uani 1 1 d . . .
C12 C 0.6420(3) 0.2940(2) 0.2693(3) 0.0595(13) Uani 1 1 d . . .
H12 H 0.6270 0.2423 0.2941 0.071 Uiso 1 1 calc R . .
C30 C 1.0795(3) 0.8429(2) 0.7303(3) 0.0575(12) Uani 1 1 d . . .
H30 H 1.0646 0.7865 0.7452 0.069 Uiso 1 1 calc R . .
C31 C 1.0630(3) 0.9382(2) 0.6315(3) 0.0542(11) Uani 1 1 d . . .
H31 H 1.0444 0.9584 0.5833 0.065 Uiso 1 1 calc R . .
C3 C 0.8519(3) 0.5992(2) 0.3463(2) 0.0417(10) Uani 1 1 d . . .
C6 C 0.7995(3) 0.5445(2) 0.2913(2) 0.0434(10) Uani 1 1 d . . .
H6 H 0.7786 0.5649 0.2438 0.052 Uiso 1 1 calc R . .
C17 C 0.5918(3) 0.0535(2) 0.3276(2) 0.0454(10) Uani 1 1 d . . .
H17 H 0.6487 0.0198 0.3329 0.055 Uiso 1 1 calc R . .
C7 C 0.7855(3) 0.4717(2) 0.3118(2) 0.0468(10) Uani 1 1 d . . .
H7 H 0.8159 0.4510 0.3561 0.056 Uiso 1 1 calc R . .
C29 C 1.1204(5) 0.8464(5) 0.4128(5) 0.150(3) Uani 1 1 d . . .
H29A H 1.0565 0.8577 0.3906 0.225 Uiso 1 1 calc R . .
H29B H 1.1577 0.8093 0.3794 0.225 Uiso 1 1 calc R . .
H29C H 1.1553 0.9001 0.4197 0.225 Uiso 1 1 calc R . .
C2 C 0.9111(3) 0.5773(2) 0.4146(3) 0.0602(13) Uani 1 1 d . . .
H2 H 0.9253 0.5188 0.4210 0.072 Uiso 1 1 calc R . .
C11 C 0.7059(3) 0.3455(2) 0.3064(3) 0.0593(12) Uani 1 1 d . . .
H11A H 0.7351 0.3324 0.3534 0.071 Uiso 1 1 calc R . .
C1 C 0.9480(3) 0.6314(2) 0.4700(3) 0.0604(12) Uani 1 1 d . . .
H1 H 0.9848 0.6104 0.5111 0.072 Uiso 1 1 calc R . .
C28 C 0.1296(3) -0.1098(2) -0.2141(2) 0.0520(11) Uani 1 1 d . . .
H28 H 0.1480 -0.1313 -0.1663 0.062 Uiso 1 1 calc R . .


_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
Co1 N2 2.082(3) . ?
Co1 O13 2.117(3) . ?
Co1 O9 2.147(2) . ?
Co1 N4 2.165(3) . ?
Co1 O8 2.174(3) . ?
Co1 N3 2.195(3) . ?
Co2 O5 2.036(3) . ?
Co2 O2 2.130(3) . ?
Co2 O7 2.163(3) . ?
Co2 N5 2.193(3) . ?
Co2 N1 2.206(3) . ?
Co2 O1 2.303(3) . ?
N1 C1 1.192(4) . ?
N1 C5 1.426(5) . ?
N2 C10 1.260(4) . ?
N2 C12 1.444(5) . ?
N3 C18 1.289(4) . ?
N3 C13 1.435(5) . ?
N4 C19 1.192(4) . ?
N4 C23 1.420(5) . ?
N5 C31 1.224(5) . ?
N5 C30 1.458(5) . ?
N6 O3 1.207(5) . ?
N6 O1 1.219(4) . ?
N6 O2 1.323(5) . ?
N7 O6 1.119(4) . ?
N7 O4 1.218(5) . ?
N7 O5 1.320(4) . ?
N8 O10 1.150(4) . ?
N8 O8 1.286(4) . ?
N8 O9 1.361(4) . ?
N9 O12 1.140(5) . ?
N9 O11 1.243(4) . ?
N9 O13 1.286(4) . ?
O7 C29 1.420(8) . ?
C19 C20 1.371(5) . ?
C19 H19 0.9300 . ?
C13 C14 1.447(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.330(5) . ?
C14 H14 0.9300 . ?
C16 C16 1.403(7) 3_656 ?
C16 C15 1.541(5) . ?
C16 H16 0.9300 . ?
C15 C17 1.481(5) . ?
C5 C4 1.393(5) . ?
C5 H5 0.9300 . ?
C18 C17 1.434(5) . ?
C18 H18 0.9300 . ?
C20 C21 1.459(5) . ?
C20 H20 0.9300 . ?
C25 C24 1.424(6) . ?
C25 C26 1.468(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.267(5) . ?
C26 C27 1.497(6) . ?
C24 C21 1.463(5) . ?
C24 H24 0.9300 . ?
C4 C3 1.237(5) . ?
C4 H4 0.9300 . ?
C23 C22 1.390(5) . ?
C23 H23 0.9300 . ?
C22 C21 1.238(5) . ?
C22 H22 0.9300 . ?
C27 C31 1.365(5) 1_444 ?
C27 H27 0.9300 . ?
C10 C9 1.319(5) . ?
C10 H10 0.9300 . ?
C9 C8 1.499(6) . ?
C9 H9 0.9300 . ?
C8 C11 1.296(5) . ?
C8 C7 1.433(5) . ?
C12 C11 1.338(5) . ?
C12 H12 0.9300 . ?
C30 C28 1.388(6) 1_666 ?
C30 H30 0.9300 . ?
C31 C27 1.365(5) 1_666 ?
C31 H31 0.9300 . ?
C3 C6 1.459(5) . ?
C3 C2 1.472(6) . ?
C6 C7 1.194(5) . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 C1 1.370(6) . ?
C2 H2 0.9300 . ?
C11 H11A 0.9300 . ?
C1 H1 0.9300 . ?
C28 C30 1.388(6) 1_444 ?
C28 H28 0.9300 . ?

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 Co1 O13 86.37(11) . . ?
N2 Co1 O9 95.82(10) . . ?
O13 Co1 O9 116.70(12) . . ?
N2 Co1 N4 165.20(12) . . ?
O13 Co1 N4 85.24(11) . . ?
O9 Co1 N4 77.21(10) . . ?
N2 Co1 O8 91.99(11) . . ?
O13 Co1 O8 177.77(12) . . ?
O9 Co1 O8 64.95(11) . . ?
N4 Co1 O8 96.68(11) . . ?
N2 Co1 N3 84.84(11) . . ?
O13 Co1 N3 96.92(11) . . ?
O9 Co1 N3 146.37(11) . . ?
N4 Co1 N3 108.25(10) . . ?
O8 Co1 N3 81.42(10) . . ?
O5 Co2 O2 175.30(11) . . ?
O5 Co2 O7 86.64(12) . . ?
O2 Co2 O7 89.26(12) . . ?
O5 Co2 N5 100.26(11) . . ?
O2 Co2 N5 77.72(11) . . ?
O7 Co2 N5 93.78(12) . . ?
O5 Co2 N1 81.46(11) . . ?
O2 Co2 N1 100.21(11) . . ?
O7 Co2 N1 81.64(12) . . ?
N5 Co2 N1 175.04(12) . . ?
O5 Co2 O1 126.31(12) . . ?
O2 Co2 O1 57.81(12) . . ?
O7 Co2 O1 147.05(12) . . ?
N5 Co2 O1 81.06(12) . . ?
N1 Co2 O1 101.74(11) . . ?
C1 N1 C5 114.2(3) . . ?
C1 N1 Co2 113.8(3) . . ?
C5 N1 Co2 131.9(2) . . ?
C10 N2 C12 119.2(3) . . ?
C10 N2 Co1 112.2(3) . . ?
C12 N2 Co1 128.5(2) . . ?
C18 N3 C13 113.1(3) . . ?
C18 N3 Co1 119.2(2) . . ?
C13 N3 Co1 127.3(2) . . ?
C19 N4 C23 113.5(3) . . ?
C19 N4 Co1 114.3(3) . . ?
C23 N4 Co1 132.1(2) . . ?
C31 N5 C30 115.9(3) . . ?
C31 N5 Co2 110.9(3) . . ?
C30 N5 Co2 132.9(2) . . ?
O3 N6 O1 119.3(5) . . ?
O3 N6 O2 125.5(4) . . ?
O1 N6 O2 115.3(4) . . ?
O6 N7 O4 118.1(4) . . ?
O6 N7 O5 118.5(4) . . ?
O4 N7 O5 123.3(3) . . ?
O10 N8 O8 115.7(4) . . ?
O10 N8 O9 121.9(4) . . ?
O8 N8 O9 122.4(3) . . ?
O12 N9 O11 118.8(4) . . ?
O12 N9 O13 121.0(4) . . ?
O11 N9 O13 120.2(4) . . ?
N8 O9 Co1 86.01(18) . . ?
N6 O1 Co2 90.9(3) . . ?
N6 O2 Co2 96.0(2) . . ?
N7 O5 Co2 98.3(2) . . ?
C29 O7 Co2 133.5(3) . . ?
N8 O8 Co1 86.7(2) . . ?
N9 O13 Co1 124.1(2) . . ?
N4 C19 C20 117.1(4) . . ?
N4 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
N3 C13 C14 130.1(3) . . ?
N3 C13 H13 115.0 . . ?
C14 C13 H13 115.0 . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
C16 C16 C15 129.8(4) 3_656 . ?
C16 C16 H16 115.1 3_656 . ?
C15 C16 H16 115.1 . . ?
C14 C15 C17 113.8(3) . . ?
C14 C15 C16 119.2(3) . . ?
C17 C15 C16 127.1(3) . . ?
C4 C5 N1 132.4(3) . . ?
C4 C5 H5 113.8 . . ?
N1 C5 H5 113.8 . . ?
N3 C18 C17 120.0(3) . . ?
N3 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C20 C21 129.5(3) . . ?
C19 C20 H20 115.3 . . ?
C21 C20 H20 115.3 . . ?
C24 C25 C26 133.7(3) . . ?
C24 C25 H25 113.1 . . ?
C26 C25 H25 113.1 . . ?
C28 C26 C25 114.0(4) . . ?
C28 C26 C27 116.8(3) . . ?
C25 C26 C27 129.2(3) . . ?
C25 C24 C21 134.0(3) . . ?
C25 C24 H24 113.0 . . ?
C21 C24 H24 113.0 . . ?
C3 C4 C5 112.5(4) . . ?
C3 C4 H4 123.8 . . ?
C5 C4 H4 123.8 . . ?
C22 C23 N4 132.5(3) . . ?
C22 C23 H23 113.8 . . ?
N4 C23 H23 113.8 . . ?
C21 C22 C23 113.4(4) . . ?
C21 C22 H22 123.3 . . ?
C23 C22 H22 123.3 . . ?
C22 C21 C20 114.0(3) . . ?
C22 C21 C24 117.2(4) . . ?
C20 C21 C24 128.8(3) . . ?
C31 C27 C26 129.3(3) 1_444 . ?
C31 C27 H27 115.4 1_444 . ?
C26 C27 H27 115.4 . . ?
N2 C10 C9 114.9(4) . . ?
N2 C10 H10 122.6 . . ?
C9 C10 H10 122.6 . . ?
C10 C9 C8 125.5(3) . . ?
C10 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
C11 C8 C7 109.1(4) . . ?
C11 C8 C9 120.0(3) . . ?
C7 C8 C9 130.9(3) . . ?
C11 C12 N2 129.6(3) . . ?
C11 C12 H12 115.2 . . ?
N2 C12 H12 115.2 . . ?
C28 C30 N5 132.6(3) 1_666 . ?
C28 C30 H30 113.7 1_666 . ?
N5 C30 H30 113.7 . . ?
N5 C31 C27 114.7(4) . 1_666 ?
N5 C31 H31 122.6 . . ?
C27 C31 H31 122.6 1_666 . ?
C4 C3 C6 113.5(4) . . ?
C4 C3 C2 115.0(3) . . ?
C6 C3 C2 131.3(3) . . ?
C7 C6 C3 115.1(4) . . ?
C7 C6 H6 122.4 . . ?
C3 C6 H6 122.4 . . ?
C18 C17 C15 126.7(3) . . ?
C18 C17 H17 116.7 . . ?
C15 C17 H17 116.7 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C2 C3 128.8(3) . . ?
C1 C2 H2 115.6 . . ?
C3 C2 H2 115.6 . . ?
C8 C11 C12 110.8(4) . . ?
C8 C11 H11A 124.6 . . ?
C12 C11 H11A 124.6 . . ?
N1 C1 C2 116.7(4) . . ?
N1 C1 H1 121.6 . . ?
C2 C1 H1 121.6 . . ?
C26 C28 C30 110.7(4) . 1_444 ?
C26 C28 H28 124.6 . . ?
C30 C28 H28 124.6 1_444 . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.67
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.063
