# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ic22071_sq
_database_code_depnum_ccdc_archive 'CCDC 2265792'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;national Taiwan University
Taiwan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H44 Cl2 Co N6, 10( C H4 O ), 7( C3 H7 N O ), 10( H2 O )'
_chemical_formula_sum            'C93 H153 Cl2 Co N13 O27'
_chemical_formula_weight         2015.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

_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+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   25.018(2)
_cell_length_b                   11.9310(11)
_cell_length_c                   27.747(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8282.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      66.70

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             4316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.033
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121372
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         78.893
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8863
_reflns_number_gt                3932
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1000P)²+12.0000P] 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         8863
_refine_ls_number_parameters     413
_refine_ls_number_restraints     768
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.1229
_refine_ls_wR_factor_ref         0.3471
_refine_ls_wR_factor_gt          0.3024
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.237
_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
Co1 Co 0.750000 1.000000 0.62541(6) 0.0483(3) Uani 1 2 d S T P B .
Cl1 Cl 0.82285(5) 0.86169(12) 0.62585(7) 0.0760(5) Uani 1 1 d . . . . .
N1 N 0.53531(18) 0.4996(4) 0.3759(2) 0.0794(17) Uani 1 1 d . . . . .
N2 N 0.70831(17) 0.9062(4) 0.57188(18) 0.0623(10) Uani 1 1 d . U . . .
N3 N 0.70912(17) 0.0936(4) 0.18027(18) 0.0630(11) Uani 1 1 d . U . . .
C1 C 0.4779(2) 0.4991(5) 0.3752(3) 0.0641(15) Uani 1 1 d . . . . .
C6 C 0.4500(2) 0.4029(6) 0.3743(3) 0.085(2) Uani 1 1 d . . . . .
H6 H 0.468436 0.333299 0.374062 0.102 Uiso 1 1 calc R U . . .
C5 C 0.3948(2) 0.4041(5) 0.3736(3) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.376288 0.334679 0.372042 0.100 Uiso 1 1 calc R U . . .
C4 C 0.36582(19) 0.5013(4) 0.3751(2) 0.0551(12) Uani 1 1 d . . . . .
C3 C 0.3951(2) 0.5976(6) 0.3763(3) 0.107(3) Uani 1 1 d . . . . .
H3 H 0.376790 0.667326 0.377308 0.129 Uiso 1 1 calc R U . . .
C2 C 0.4504(2) 0.5978(6) 0.3761(4) 0.115(3) Uani 1 1 d . . . . .
H2 H 0.469305 0.666874 0.376532 0.138 Uiso 1 1 calc R U . . .
C7 C 0.30646(19) 0.5014(4) 0.3748(3) 0.0524(11) Uani 1 1 d . . . . .
C8 C 0.2770(4) 0.5702(9) 0.3445(5) 0.059(3) Uani 0.5 1 d . . P A -1
H8 H 0.295052 0.619405 0.323080 0.071 Uiso 0.5 1 calc R U P A -1
C9 C 0.2228(4) 0.5684(9) 0.3451(5) 0.060(3) Uani 0.5 1 d . . P A -1
H9 H 0.203817 0.617026 0.324110 0.072 Uiso 0.5 1 d R U P A -1
C10 C 0.2233(4) 0.4298(9) 0.4048(5) 0.063(3) Uani 0.5 1 d . . P A -1
H10 H 0.205119 0.380105 0.426010 0.075 Uiso 0.5 1 d R U P A -1
C11 C 0.2784(4) 0.4313(9) 0.4043(5) 0.063(3) Uani 0.5 1 d . . P A -1
H11 H 0.297394 0.382205 0.425112 0.076 Uiso 0.5 1 calc R U P A -1
C12 C 0.5630(2) 0.5704(6) 0.4080(3) 0.0743(19) Uani 1 1 d . . . . .
C13 C 0.5485(3) 0.5806(9) 0.4547(3) 0.136(4) Uani 1 1 d . . . . .
H13 H 0.518709 0.539133 0.466095 0.163 Uiso 1 1 calc R U . . .
C14 C 0.5755(3) 0.6487(9) 0.4860(3) 0.130(4) Uani 1 1 d . . . . .
H14 H 0.563345 0.655001 0.518342 0.156 Uiso 1 1 calc R U . . .
C15 C 0.6193(2) 0.7076(5) 0.4718(2) 0.0641(15) Uani 1 1 d . . . . .
C16 C 0.6331(4) 0.6985(9) 0.4248(3) 0.146(4) Uani 1 1 d . . . . .
H16 H 0.662054 0.741987 0.412910 0.175 Uiso 1 1 calc R U . . .
C17 C 0.6067(4) 0.6287(9) 0.3938(3) 0.144(4) Uani 1 1 d . . . . .
H17 H 0.619299 0.620906 0.361677 0.172 Uiso 1 1 calc R U . . .
C18 C 0.6502(2) 0.7786(5) 0.5058(2) 0.0612(11) Uani 1 1 d . U . . .
C19 C 0.6248(4) 0.8383(8) 0.5449(4) 0.0651(15) Uani 0.565(4) 1 d . U P B 1
H19 H 0.587035 0.833904 0.548131 0.078 Uiso 0.565(4) 1 calc R U P B 1
C20 C 0.6529(4) 0.9007(9) 0.5774(4) 0.0653(15) Uani 0.565(4) 1 d . U P B 1
H20 H 0.635434 0.939115 0.602871 0.078 Uiso 0.565(4) 1 calc R U P B 1
C21 C 0.7320(4) 0.8564(9) 0.5406(4) 0.0643(15) Uani 0.565(4) 1 d . U P B 1
H21 H 0.769903 0.861765 0.539590 0.077 Uiso 0.565(4) 1 calc R U P B 1
C22 C 0.7063(4) 0.7917(8) 0.5060(4) 0.0629(15) Uani 0.565(4) 1 d . U P B 1
H22 H 0.726959 0.755411 0.481943 0.075 Uiso 0.565(4) 1 calc R U P B 1
C19' C 0.6564(5) 0.8882(11) 0.4970(5) 0.0658(16) Uani 0.435(4) 1 d . U P B 2
H19' H 0.641247 0.922209 0.469165 0.079 Uiso 0.435(4) 1 calc R U P B 2
C20' C 0.6858(5) 0.9506(12) 0.5302(5) 0.0652(16) Uani 0.435(4) 1 d . U P B 2
H20' H 0.690888 1.028176 0.523915 0.078 Uiso 0.435(4) 1 calc R U P B 2
C21' C 0.7073(5) 0.7926(11) 0.5712(5) 0.0630(16) Uani 0.435(4) 1 d . U P B 2
H21' H 0.728878 0.754500 0.594081 0.076 Uiso 0.435(4) 1 calc R U P B 2
C22' C 0.6777(5) 0.7278(12) 0.5401(5) 0.0641(16) Uani 0.435(4) 1 d . U P B 2
H22' H 0.676963 0.648476 0.543276 0.077 Uiso 0.435(4) 1 calc R U P B 2
C23 C 0.5638(3) 0.4307(7) 0.3441(3) 0.0935(18) Uani 1 1 d . U . . .
C24 C 0.6090(3) 0.3732(8) 0.3585(3) 0.118(2) Uani 1 1 d . U . . .
H24 H 0.621856 0.382730 0.390436 0.141 Uiso 1 1 calc R U . . .
C25 C 0.6360(3) 0.3018(8) 0.3274(3) 0.1161(19) Uani 1 1 d . U . . .
H25 H 0.665405 0.259416 0.339096 0.139 Uiso 1 1 calc R U . . .
C26 C 0.6214(2) 0.2916(7) 0.2807(3) 0.0900(17) Uani 1 1 d . U . . .
C27 C 0.5769(3) 0.3472(8) 0.2678(3) 0.117(2) Uani 1 1 d . U . . .
H27 H 0.564267 0.339578 0.235714 0.141 Uiso 1 1 calc R U . . .
C28 C 0.5487(3) 0.4148(8) 0.2993(3) 0.118(2) Uani 1 1 d . U . . .
H28 H 0.517233 0.451137 0.288044 0.141 Uiso 1 1 calc R U . . .
C29 C 0.6509(2) 0.2228(5) 0.2471(2) 0.0644(11) Uani 1 1 d . U . . .
C30 C 0.6799(4) 0.2760(11) 0.2132(5) 0.0656(16) Uani 0.474(4) 1 d . U P C 1
H30 H 0.680983 0.355407 0.211092 0.079 Uiso 0.474(4) 1 calc R U P C 1
C31 C 0.7087(5) 0.2069(11) 0.1809(5) 0.0655(17) Uani 0.474(4) 1 d . U P C 1
H31 H 0.729777 0.243764 0.157242 0.079 Uiso 0.474(4) 1 calc R U P C 1
C32 C 0.6863(5) 0.0512(11) 0.2222(5) 0.0673(17) Uani 0.474(4) 1 d . U P C 1
H32 H 0.691147 -0.026383 0.228627 0.081 Uiso 0.474(4) 1 calc R U P C 1
C33 C 0.6569(5) 0.1135(11) 0.2557(5) 0.0690(16) Uani 0.474(4) 1 d . U P C 1
H33 H 0.641730 0.079284 0.283427 0.083 Uiso 0.474(4) 1 calc R U P C 1
C30' C 0.7064(4) 0.2096(10) 0.2463(4) 0.0658(16) Uani 0.526(4) 1 d . U P C 2
H30' H 0.727003 0.246698 0.270194 0.079 Uiso 0.526(4) 1 calc R U P C 2
C31' C 0.7338(5) 0.1428(10) 0.2112(4) 0.0652(17) Uani 0.526(4) 1 d . U P C 2
H31' H 0.771627 0.137202 0.212217 0.078 Uiso 0.526(4) 1 calc R U P C 2
C32' C 0.6555(4) 0.0988(9) 0.1755(4) 0.0667(17) Uani 0.526(4) 1 d . U P C 2
H32' H 0.638890 0.061870 0.149149 0.080 Uiso 0.526(4) 1 calc R U P C 2
C33' C 0.6238(4) 0.1574(9) 0.2087(4) 0.0659(16) Uani 0.526(4) 1 d . U P C 2
H33' H 0.585889 0.155402 0.206587 0.079 Uiso 0.526(4) 1 calc R U P C 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
Co1 N2 2.132(5) . ?
Co1 N2 2.132(5) 2_675 ?
Co1 N3 2.147(5) 8_766 ?
Co1 N3 2.147(5) 7_566 ?
Co1 Cl1 2.4587(14) . ?
Co1 Cl1 2.4587(14) 2_675 ?
N1 C23 1.400(8) . ?
N1 C12 1.409(7) . ?
N1 C1 1.437(7) . ?
N2 C21 1.207(11) . ?
N2 C21' 1.356(14) . ?
N2 C20' 1.392(14) . ?
N2 C20 1.395(10) . ?
N3 C31' 1.209(12) . ?
N3 C32' 1.349(11) . ?
N3 C31 1.352(13) . ?
N3 C32 1.391(13) . ?
C1 C6 1.344(8) . ?
C1 C2 1.363(8) . ?
C6 C5 1.380(7) . ?
C5 C4 1.369(7) . ?
C4 C3 1.363(8) . ?
C4 C7 1.485(7) . ?
C3 C2 1.384(8) . ?
C7 C11 1.365(13) . ?
C7 C8 1.386(12) . ?
C8 C9 1.357(14) . ?
C10 C11 1.379(15) . ?
C12 C13 1.350(10) . ?
C12 C17 1.355(10) . ?
C13 C14 1.368(10) . ?
C14 C15 1.361(9) . ?
C15 C16 1.354(9) . ?
C15 C18 1.485(7) . ?
C16 C17 1.366(10) . ?
C18 C22' 1.322(14) . ?
C18 C19' 1.340(14) . ?
C18 C22 1.413(10) . ?
C18 C19 1.444(11) . ?
C19 C20 1.365(13) . ?
C21 C22 1.389(13) . ?
C19' C20' 1.395(17) . ?
C21' C22' 1.374(17) . ?
C23 C28 1.314(9) . ?
C23 C24 1.382(9) . ?
C24 C25 1.389(10) . ?
C25 C26 1.351(9) . ?
C26 C27 1.344(9) . ?
C26 C29 1.445(8) . ?
C27 C28 1.382(9) . ?
C29 C33 1.335(13) . ?
C29 C30 1.346(13) . ?
C29 C30' 1.398(11) . ?
C29 C33' 1.485(12) . ?
C30 C31 1.415(16) . ?
C32 C33 1.400(16) . ?
C30' C31' 1.432(15) . ?
C32' C33' 1.402(14) . ?

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 N2 91.7(3) . 2_675 ?
N2 Co1 N3 178.9(2) . 8_766 ?
N2 Co1 N3 89.31(18) 2_675 8_766 ?
N2 Co1 N3 89.31(18) . 7_566 ?
N2 Co1 N3 178.9(2) 2_675 7_566 ?
N3 Co1 N3 89.7(3) 8_766 7_566 ?
N2 Co1 Cl1 90.78(13) . . ?
N2 Co1 Cl1 89.61(13) 2_675 . ?
N3 Co1 Cl1 89.57(13) 8_766 . ?
N3 Co1 Cl1 90.04(14) 7_566 . ?
N2 Co1 Cl1 89.61(13) . 2_675 ?
N2 Co1 Cl1 90.78(13) 2_675 2_675 ?
N3 Co1 Cl1 90.04(14) 8_766 2_675 ?
N3 Co1 Cl1 89.57(13) 7_566 2_675 ?
Cl1 Co1 Cl1 179.44(12) . 2_675 ?
C23 N1 C12 120.0(5) . . ?
C23 N1 C1 119.9(5) . . ?
C12 N1 C1 120.1(5) . . ?
C21' N2 C20' 111.2(9) . . ?
C21 N2 C20 122.9(8) . . ?
C21 N2 Co1 121.2(6) . . ?
C21' N2 Co1 123.0(7) . . ?
C20' N2 Co1 125.2(6) . . ?
C20 N2 Co1 115.7(5) . . ?
C31' N3 C32' 123.6(8) . . ?
C31 N3 C32 110.5(9) . . ?
C31 N3 Co1 122.2(6) . 7_565 ?
C32 N3 Co1 126.8(6) . 7_565 ?
C6 C1 C2 118.5(5) . . ?
C6 C1 N1 121.5(5) . . ?
C2 C1 N1 120.0(5) . . ?
C1 C6 C5 120.7(6) . . ?
C4 C5 C6 122.6(6) . . ?
C3 C4 C5 115.5(5) . . ?
C3 C4 C7 122.5(5) . . ?
C5 C4 C7 122.0(5) . . ?
C4 C3 C2 122.6(6) . . ?
C1 C2 C3 120.2(6) . . ?
C11 C7 C8 116.9(7) . . ?
C11 C7 C4 120.7(7) . . ?
C8 C7 C4 122.4(7) . . ?
C9 C8 C7 121.0(9) . . ?
C7 C11 C10 121.9(10) . . ?
C13 C12 C17 116.6(7) . . ?
C13 C12 N1 121.9(6) . . ?
C17 C12 N1 121.4(6) . . ?
C12 C13 C14 122.1(7) . . ?
C15 C14 C13 121.3(7) . . ?
C16 C15 C14 116.3(6) . . ?
C16 C15 C18 121.7(6) . . ?
C14 C15 C18 122.0(6) . . ?
C15 C16 C17 122.1(8) . . ?
C12 C17 C16 121.4(8) . . ?
C22' C18 C19' 121.3(9) . . ?
C22 C18 C19 112.3(7) . . ?
C22' C18 C15 117.8(7) . . ?
C19' C18 C15 120.0(8) . . ?
C22 C18 C15 125.6(6) . . ?
C19 C18 C15 122.0(6) . . ?
C20 C19 C18 122.5(8) . . ?
C19 C20 N2 117.8(9) . . ?
N2 C21 C22 122.8(9) . . ?
C21 C22 C18 121.7(9) . . ?
C18 C19' C20' 117.4(12) . . ?
N2 C20' C19' 124.0(12) . . ?
N2 C21' C22' 125.6(12) . . ?
C18 C22' C21' 118.3(12) . . ?
C28 C23 C24 115.9(7) . . ?
C28 C23 N1 122.4(7) . . ?
C24 C23 N1 121.7(7) . . ?
C23 C24 C25 121.6(7) . . ?
C26 C25 C24 121.3(7) . . ?
C27 C26 C25 115.8(7) . . ?
C27 C26 C29 122.1(7) . . ?
C25 C26 C29 122.1(6) . . ?
C26 C27 C28 122.9(7) . . ?
C23 C28 C27 122.3(7) . . ?
C33 C29 C30 121.7(9) . . ?
C33 C29 C26 119.8(8) . . ?
C30 C29 C26 117.3(8) . . ?
C30' C29 C26 125.6(7) . . ?
C30' C29 C33' 112.5(8) . . ?
C26 C29 C33' 121.9(6) . . ?
C29 C30 C31 116.3(11) . . ?
N3 C31 C30 126.5(11) . . ?
N3 C32 C33 125.3(11) . . ?
C29 C33 C32 117.3(12) . . ?
C29 C30' C31' 123.3(10) . . ?
N3 C31' C30' 120.6(10) . . ?
N3 C32' C33' 121.5(10) . . ?
C32' C33' C29 118.3(9) . . ?

_refine_diff_density_max         2.458
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.101



