# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_ctetmpc
_database_code_depnum_ccdc_archive 'CCDC 1990315'
loop_
_audit_author_name
_audit_author_address
'sameeta sahoo'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_vrf_PLAT353_ctetmpc             
;
RESPONSE: Due to the strong intramolecular N-H...N hydrogen bonding interactions.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            porphycene
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 N4'
_chemical_formula_sum            'C32 H38 N4'
_chemical_formula_weight         478.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   25.014(3)
_cell_length_b                   7.9647(8)
_cell_length_c                   25.811(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.742(5)
_cell_angle_gamma                90
_cell_volume                     5095.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7075
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.71

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26065
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4814
_reflns_number_gt                3611
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.1000P)²+0.3136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4814
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31362(6) 0.28399(16) 0.36444(6) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.31225(6) 0.61055(17) 0.41381(6) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.20921(6) 0.61869(17) 0.39819(6) 0.0257(4) Uani 1 1 d . . . . .
N4 N 0.20846(6) 0.29541(16) 0.34752(6) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.32658(7) 0.1325(2) 0.34342(7) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.16288(6) 0.3718(2) 0.35795(7) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.19467(7) 0.1480(2) 0.32142(7) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.28857(7) 0.0176(2) 0.31822(7) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.35907(7) 0.3654(2) 0.38514(7) 0.0244(4) Uani 1 1 d . . . . .
C17 C 0.13588(7) 0.1297(2) 0.31656(7) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.32563(8) 0.7595(2) 0.43913(7) 0.0293(4) Uani 1 1 d . . . . .
C14 C 0.16296(7) 0.5325(2) 0.38150(7) 0.0256(4) Uani 1 1 d . . . . .
C19 C 0.23188(7) 0.0334(2) 0.30390(7) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.35853(7) 0.5231(2) 0.41046(7) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.19660(8) 0.7691(2) 0.41927(7) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.11686(7) 0.2669(2) 0.34039(7) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.38537(7) 0.1219(2) 0.35102(7) 0.0277(4) Uani 1 1 d . . . . .
C3 C 0.40459(7) 0.2651(2) 0.37652(7) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.28960(8) 0.8893(2) 0.45091(7) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.23352(8) 0.8929(2) 0.44250(7) 0.0308(5) Uani 1 1 d . . . . .
C27 C 0.09899(7) -0.0085(2) 0.29324(8) 0.0342(5) Uani 1 1 d . . . . .
H27A H 0.0707 -0.0278 0.3160 0.041 Uiso 1 1 calc R U . . .
H27B H 0.1201 -0.1135 0.2926 0.041 Uiso 1 1 calc R U . . .
C13 C 0.11887(8) 0.6336(2) 0.39183(8) 0.0371(5) Uani 1 1 d . . . . .
H13 H 0.0817 0.6054 0.3843 0.044 Uiso 1 1 calc R U . . .
C6 C 0.40297(8) 0.6184(2) 0.43520(9) 0.0390(5) Uani 1 1 d . . . . .
H6 H 0.4399 0.5867 0.4388 0.047 Uiso 1 1 calc R U . . .
C7 C 0.38287(8) 0.7622(2) 0.45250(8) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.4033 0.8500 0.4705 0.048 Uiso 1 1 calc R U . . .
C25 C 0.05946(7) 0.2943(2) 0.34972(8) 0.0368(5) Uani 1 1 d . . . . .
H25A H 0.0356 0.2190 0.3265 0.044 Uiso 1 1 calc R U . . .
H25B H 0.0489 0.4115 0.3405 0.044 Uiso 1 1 calc R U . . .
C21 C 0.42267(8) -0.0031(2) 0.33013(8) 0.0373(5) Uani 1 1 d . . . . .
H21A H 0.4086 -0.1180 0.3339 0.045 Uiso 1 1 calc R U . . .
H21B H 0.4588 0.0038 0.3511 0.045 Uiso 1 1 calc R U . . .
C12 C 0.13930(8) 0.7774(2) 0.41439(8) 0.0384(5) Uani 1 1 d . . . . .
H12 H 0.1189 0.8685 0.4251 0.046 Uiso 1 1 calc R U . . .
C23 C 0.46317(7) 0.3080(3) 0.39185(8) 0.0390(5) Uani 1 1 d . . . . .
H23A H 0.4679 0.4307 0.3885 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4848 0.2522 0.3674 0.047 Uiso 1 1 calc R U . . .
C32 C 0.31116(8) -0.1539(2) 0.30613(9) 0.0390(5) Uani 1 1 d . . . . .
H32A H 0.3241 -0.1502 0.2720 0.059 Uiso 1 1 calc R U . . .
H32B H 0.2827 -0.2388 0.3055 0.059 Uiso 1 1 calc R U . . .
H32C H 0.3411 -0.1828 0.3331 0.059 Uiso 1 1 calc R U . . .
C26 C 0.05122(9) 0.2609(3) 0.40666(9) 0.0471(6) Uani 1 1 d . . . . .
H26A H 0.0589 0.1427 0.4152 0.071 Uiso 1 1 calc R U . . .
H26B H 0.0138 0.2862 0.4112 0.071 Uiso 1 1 calc R U . . .
H26C H 0.0757 0.3324 0.4299 0.071 Uiso 1 1 calc R U . . .
C28 C 0.07205(9) 0.0304(3) 0.23799(9) 0.0430(5) Uani 1 1 d . . . . .
H28A H 0.0521 0.1362 0.2381 0.065 Uiso 1 1 calc R U . . .
H28B H 0.0471 -0.0605 0.2257 0.065 Uiso 1 1 calc R U . . .
H28C H 0.0997 0.0405 0.2146 0.065 Uiso 1 1 calc R U . . .
C31 C 0.20813(8) -0.0904(3) 0.26203(9) 0.0438(6) Uani 1 1 d . . . . .
H31A H 0.1998 -0.1962 0.2786 0.066 Uiso 1 1 calc R U . . .
H31B H 0.2343 -0.1112 0.2377 0.066 Uiso 1 1 calc R U . . .
H31C H 0.1750 -0.0434 0.2429 0.066 Uiso 1 1 calc R U . . .
C29 C 0.31813(9) 1.0422(2) 0.47701(9) 0.0446(6) Uani 1 1 d . . . . .
H29A H 0.3036 1.1443 0.4591 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3569 1.0344 0.4750 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3122 1.0465 0.5138 0.067 Uiso 1 1 calc R U . . .
C30 C 0.20602(9) 1.0486(2) 0.46148(9) 0.0463(6) Uani 1 1 d . . . . .
H30A H 0.2164 1.0615 0.4993 0.069 Uiso 1 1 calc R U . . .
H30B H 0.1668 1.0358 0.4539 0.069 Uiso 1 1 calc R U . . .
H30C H 0.2173 1.1482 0.4434 0.069 Uiso 1 1 calc R U . . .
C22 C 0.42802(10) 0.0284(3) 0.27318(10) 0.0539(7) Uani 1 1 d . . . . .
H22A H 0.3924 0.0213 0.2522 0.081 Uiso 1 1 calc R U . . .
H22B H 0.4520 -0.0561 0.2611 0.081 Uiso 1 1 calc R U . . .
H22C H 0.4432 0.1405 0.2694 0.081 Uiso 1 1 calc R U . . .
C24 C 0.48440(10) 0.2544(3) 0.44780(10) 0.0592(7) Uani 1 1 d . . . . .
H24A H 0.4624 0.3061 0.4721 0.089 Uiso 1 1 calc R U . . .
H24B H 0.5220 0.2909 0.4565 0.089 Uiso 1 1 calc R U . . .
H24C H 0.4825 0.1319 0.4506 0.089 Uiso 1 1 calc R U . . .
H1X H 0.2698(11) 0.324(3) 0.3606(10) 0.081(8) Uiso 1 1 d . . . . .
H3X H 0.2551(13) 0.586(4) 0.4003(13) 0.112(11) Uiso 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
N1 C4 1.354(2) . ?
N1 C1 1.379(2) . ?
N1 H1X 1.13(3) . ?
N2 C5 1.364(2) . ?
N2 C8 1.374(2) . ?
N2 H3X 1.44(3) . ?
N3 C14 1.364(2) . ?
N3 C11 1.370(2) . ?
N3 H3X 1.17(3) . ?
N4 C15 1.351(2) . ?
N4 C18 1.374(2) . ?
C1 C20 1.413(2) . ?
C1 C2 1.459(2) . ?
C15 C14 1.417(2) . ?
C15 C16 1.445(2) . ?
C18 C19 1.421(2) . ?
C18 C17 1.466(2) . ?
C20 C19 1.422(3) . ?
C20 C32 1.527(2) . ?
C4 C5 1.417(2) . ?
C4 C3 1.433(2) . ?
C17 C16 1.370(2) . ?
C17 C27 1.509(2) . ?
C8 C7 1.427(3) . ?
C8 C9 1.431(3) . ?
C14 C13 1.419(2) . ?
C19 C31 1.523(3) . ?
C5 C6 1.424(3) . ?
C11 C12 1.423(3) . ?
C11 C10 1.427(3) . ?
C16 C25 1.504(2) . ?
C2 C3 1.371(2) . ?
C2 C21 1.513(2) . ?
C3 C23 1.505(3) . ?
C9 C10 1.391(3) . ?
C9 C29 1.522(3) . ?
C10 C30 1.530(2) . ?
C27 C28 1.525(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 C12 1.353(3) . ?
C13 H13 0.9500 . ?
C6 C7 1.351(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C25 C26 1.534(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C21 C22 1.515(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12 H12 0.9500 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C4 N1 C1 110.15(14) . . ?
C4 N1 H1X 130.5(14) . . ?
C1 N1 H1X 119.3(14) . . ?
C5 N2 C8 108.47(15) . . ?
C5 N2 H3X 137.7(13) . . ?
C8 N2 H3X 113.7(13) . . ?
C14 N3 C11 109.54(15) . . ?
C14 N3 H3X 133.5(16) . . ?
C11 N3 H3X 116.8(16) . . ?
C15 N4 C18 108.64(14) . . ?
N1 C1 C20 124.61(15) . . ?
N1 C1 C2 106.49(14) . . ?
C20 C1 C2 128.87(15) . . ?
N4 C15 C14 122.67(15) . . ?
N4 C15 C16 109.60(14) . . ?
C14 C15 C16 127.72(15) . . ?
N4 C18 C19 124.98(15) . . ?
N4 C18 C17 108.03(14) . . ?
C19 C18 C17 126.97(15) . . ?
C1 C20 C19 130.40(15) . . ?
C1 C20 C32 115.39(15) . . ?
C19 C20 C32 114.16(15) . . ?
N1 C4 C5 123.14(15) . . ?
N1 C4 C3 108.32(15) . . ?
C5 C4 C3 128.54(16) . . ?
C16 C17 C18 106.68(15) . . ?
C16 C17 C27 122.03(16) . . ?
C18 C17 C27 131.24(16) . . ?
N2 C8 C7 107.46(16) . . ?
N2 C8 C9 127.21(17) . . ?
C7 C8 C9 125.32(17) . . ?
N3 C14 C15 122.82(15) . . ?
N3 C14 C13 107.62(15) . . ?
C15 C14 C13 129.56(17) . . ?
C18 C19 C20 130.33(16) . . ?
C18 C19 C31 115.61(16) . . ?
C20 C19 C31 114.04(15) . . ?
N2 C5 C4 122.88(16) . . ?
N2 C5 C6 108.50(15) . . ?
C4 C5 C6 128.61(16) . . ?
N3 C11 C12 106.77(16) . . ?
N3 C11 C10 126.92(17) . . ?
C12 C11 C10 126.30(16) . . ?
C17 C16 C15 106.96(15) . . ?
C17 C16 C25 125.74(16) . . ?
C15 C16 C25 127.15(16) . . ?
C3 C2 C1 107.36(14) . . ?
C3 C2 C21 121.69(16) . . ?
C1 C2 C21 130.45(16) . . ?
C2 C3 C4 107.67(15) . . ?
C2 C3 C23 125.56(16) . . ?
C4 C3 C23 126.77(16) . . ?
C10 C9 C8 129.28(17) . . ?
C10 C9 C29 117.08(16) . . ?
C8 C9 C29 113.64(17) . . ?
C9 C10 C11 129.30(16) . . ?
C9 C10 C30 117.04(16) . . ?
C11 C10 C30 113.65(17) . . ?
C17 C27 C28 113.21(16) . . ?
C17 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C17 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C12 C13 C14 107.64(17) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C7 C6 C5 107.30(17) . . ?
C7 C6 H6 126.3 . . ?
C5 C6 H6 126.3 . . ?
C6 C7 C8 108.26(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
C16 C25 C26 112.50(16) . . ?
C16 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C16 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C2 C21 C22 112.09(17) . . ?
C2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C13 C12 C11 108.42(16) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C3 C23 C24 112.74(17) . . ?
C3 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C3 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C20 C32 H32A 109.5 . . ?
C20 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C20 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C29 H29A 109.5 . . ?
C9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_ttetmpc
_database_code_depnum_ccdc_archive 'CCDC 1990316'
loop_
_audit_author_name
_audit_author_address
'sameeta sahoo'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_vrf_PLAT353_ttetmpc             
;
RESPONSE: Due to the strong intramolecular N-H...N hydrogen bonding interactions.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            porphycene
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 N4'
_chemical_formula_sum            'C32 H38 N4'
_chemical_formula_weight         478.66

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.7208(5)
_cell_length_b                   11.1760(5)
_cell_length_c                   11.7946(6)
_cell_angle_alpha                109.612(2)
_cell_angle_beta                 98.619(2)
_cell_angle_gamma                98.654(2)
_cell_volume                     1285.22(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4722
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      23.32

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26332
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4871
_reflns_number_gt                2991
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.1000P)²+0.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4871
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.33546(18) 0.56352(19) 0.53121(17) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.48982(19) 0.7371(2) 0.44906(18) 0.0392(5) Uani 1 1 d . . . . .
N1 N 0.17104(19) 0.4580(2) 0.32261(18) 0.0399(5) Uani 1 1 d . . . . .
N2 N 0.33695(19) 0.6164(2) 0.23374(18) 0.0413(5) Uani 1 1 d . . . . .
C14 C 0.5271(2) 0.7263(2) 0.5599(2) 0.0375(6) Uani 1 1 d . . . . .
C15 C 0.4551(2) 0.6359(2) 0.5968(2) 0.0371(6) Uani 1 1 d . . . . .
C1 C 0.0765(2) 0.3730(2) 0.3396(2) 0.0398(6) Uani 1 1 d . . . . .
C4 C 0.1556(2) 0.4412(2) 0.2013(2) 0.0411(6) Uani 1 1 d . . . . .
C20 C 0.0700(2) 0.3597(2) 0.4549(2) 0.0429(6) Uani 1 1 d . . . . .
C17 C 0.3920(2) 0.5103(3) 0.6987(2) 0.0443(6) Uani 1 1 d . . . . .
H17 H 0.3887 0.4696 0.7555 0.053 Uiso 1 1 calc R U . . .
C2 C -0.0040(2) 0.2958(2) 0.2188(2) 0.0425(6) Uani 1 1 d . . . . .
C8 C 0.4051(2) 0.6635(3) 0.1634(2) 0.0432(6) Uani 1 1 d . . . . .
C3 C 0.0448(2) 0.3381(2) 0.1348(2) 0.0439(6) Uani 1 1 d . . . . .
C11 C 0.5761(2) 0.8317(2) 0.4359(2) 0.0432(6) Uani 1 1 d . . . . .
C13 C 0.6449(2) 0.8205(2) 0.6234(2) 0.0424(6) Uani 1 1 d . . . . .
C18 C 0.2928(2) 0.4861(2) 0.5920(2) 0.0389(6) Uani 1 1 d . . . . .
C16 C 0.4899(3) 0.6020(3) 0.7017(2) 0.0457(7) Uani 1 1 d . . . . .
H16 H 0.5664 0.6371 0.7612 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1686(3) 0.4028(2) 0.5621(2) 0.0445(6) Uani 1 1 d . . . . .
C9 C 0.5070(3) 0.7750(3) 0.2043(2) 0.0473(7) Uani 1 1 d . . . . .
C5 C 0.2408(2) 0.5151(2) 0.1577(2) 0.0424(6) Uani 1 1 d . . . . .
C27 C 0.7203(2) 0.8458(3) 0.7507(2) 0.0510(7) Uani 1 1 d . . . . .
H27A H 0.8074 0.8932 0.7607 0.061 Uiso 1 1 calc R U . . .
H27B H 0.7264 0.7633 0.7589 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5718(2) 0.8580(3) 0.3254(2) 0.0478(7) Uani 1 1 d . . . . .
C12 C 0.6754(2) 0.8864(3) 0.5491(2) 0.0483(7) Uani 1 1 d . . . . .
C21 C -0.1147(2) 0.1786(3) 0.1801(3) 0.0526(7) Uani 1 1 d . . . . .
H21A H -0.1065 0.1387 0.2416 0.063 Uiso 1 1 calc R U . . .
H21B H -0.1074 0.1153 0.1029 0.063 Uiso 1 1 calc R U . . .
C23 C -0.0059(3) 0.2804(3) -0.0032(2) 0.0573(8) Uani 1 1 d . . . . .
H23A H 0.0040 0.3494 -0.0359 0.069 Uiso 1 1 calc R U . . .
H23B H -0.0974 0.2423 -0.0207 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3478(3) 0.5867(3) 0.0368(2) 0.0609(8) Uani 1 1 d . . . . .
H7 H 0.3755 0.5968 -0.0312 0.073 Uiso 1 1 calc R U . . .
C32 C -0.0590(3) 0.2896(3) 0.4621(3) 0.0563(8) Uani 1 1 d . . . . .
H32A H -0.0555 0.2015 0.4524 0.085 Uiso 1 1 calc R U . . .
H32B H -0.1253 0.2900 0.3978 0.085 Uiso 1 1 calc R U . . .
H32C H -0.0780 0.3329 0.5408 0.085 Uiso 1 1 calc R U . . .
C22 C -0.2487(3) 0.2100(3) 0.1641(3) 0.0688(9) Uani 1 1 d . . . . .
H22A H -0.2609 0.2645 0.2423 0.103 Uiso 1 1 calc R U . . .
H22B H -0.3135 0.1307 0.1325 0.103 Uiso 1 1 calc R U . . .
H22C H -0.2559 0.2545 0.1073 0.103 Uiso 1 1 calc R U . . .
C29 C 0.5527(3) 0.8095(3) 0.1008(3) 0.0663(9) Uani 1 1 d . . . . .
H29A H 0.5010 0.8640 0.0777 0.099 Uiso 1 1 calc R U . . .
H29B H 0.5444 0.7312 0.0310 0.099 Uiso 1 1 calc R U . . .
H29C H 0.6415 0.8549 0.1285 0.099 Uiso 1 1 calc R U . . .
C6 C 0.2468(3) 0.4972(3) 0.0335(2) 0.0641(9) Uani 1 1 d . . . . .
H6 H 0.1912 0.4352 -0.0368 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6597(3) 0.9230(3) 0.8521(3) 0.0673(9) Uani 1 1 d . . . . .
H28A H 0.6571 1.0065 0.8468 0.101 Uiso 1 1 calc R U . . .
H28B H 0.7103 0.9346 0.9309 0.101 Uiso 1 1 calc R U . . .
H28C H 0.5735 0.8767 0.8426 0.101 Uiso 1 1 calc R U . . .
C31 C 0.1405(3) 0.3538(3) 0.6632(3) 0.0725(10) Uani 1 1 d . . . . .
H31A H 0.2202 0.3621 0.7175 0.109 Uiso 1 1 calc R U . . .
H31B H 0.0963 0.2640 0.6269 0.109 Uiso 1 1 calc R U . . .
H31C H 0.0871 0.4042 0.7090 0.109 Uiso 1 1 calc R U . . .
C25 C 0.8020(3) 0.9861(3) 0.5800(3) 0.0703(9) Uani 1 1 d . . . . .
H25A H 0.8704 0.9590 0.6227 0.084 Uiso 1 1 calc R U . . .
H25B H 0.8246 0.9886 0.5041 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6483(3) 0.9903(3) 0.3401(3) 0.0702(9) Uani 1 1 d . . . . .
H30A H 0.7303 0.9814 0.3187 0.105 Uiso 1 1 calc R U . . .
H30B H 0.6619 1.0485 0.4241 0.105 Uiso 1 1 calc R U . . .
H30C H 0.6011 1.0245 0.2868 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0637(3) 0.1770(3) -0.0680(3) 0.0803(11) Uani 1 1 d . . . . .
H24A H 0.1538 0.2150 -0.0535 0.120 Uiso 1 1 calc R U . . .
H24B H 0.0274 0.1427 -0.1550 0.120 Uiso 1 1 calc R U . . .
H24C H 0.0537 0.1081 -0.0365 0.120 Uiso 1 1 calc R U . . .
C26 C 0.7931(4) 1.1177(3) 0.6578(3) 0.0878(12) Uani 1 1 d . . . . .
H26A H 0.7283 1.1467 0.6144 0.132 Uiso 1 1 calc R U . . .
H26B H 0.8750 1.1765 0.6769 0.132 Uiso 1 1 calc R U . . .
H26C H 0.7701 1.1156 0.7328 0.132 Uiso 1 1 calc R U . . .
H3X H 0.400(4) 0.673(4) 0.364(4) 0.128(14) Uiso 1 1 d . . . . .
H1X H 0.250(3) 0.526(3) 0.408(3) 0.107(12) Uiso 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
N4 C15 1.367(3) . ?
N4 C18 1.367(3) . ?
N4 H1X 1.49(4) . ?
N3 C14 1.359(3) . ?
N3 C11 1.363(3) . ?
N3 H3X 1.21(4) . ?
N1 C4 1.360(3) . ?
N1 C1 1.367(3) . ?
N1 H1X 1.16(4) . ?
N2 C5 1.356(3) . ?
N2 C8 1.363(3) . ?
N2 H3X 1.46(4) . ?
C14 C15 1.404(3) . ?
C14 C13 1.432(3) . ?
C15 C16 1.425(3) . ?
C1 C20 1.427(3) . ?
C1 C2 1.450(3) . ?
C4 C5 1.407(4) . ?
C4 C3 1.434(3) . ?
C20 C19 1.409(4) . ?
C20 C32 1.512(3) . ?
C17 C16 1.339(4) . ?
C17 C18 1.440(3) . ?
C17 H17 0.9300 . ?
C2 C3 1.368(4) . ?
C2 C21 1.517(3) . ?
C8 C9 1.417(4) . ?
C8 C7 1.433(4) . ?
C3 C23 1.512(3) . ?
C11 C10 1.425(4) . ?
C11 C12 1.456(4) . ?
C13 C12 1.366(4) . ?
C13 C27 1.506(3) . ?
C18 C19 1.425(3) . ?
C16 H16 0.9300 . ?
C19 C31 1.519(4) . ?
C9 C10 1.414(4) . ?
C9 C29 1.523(4) . ?
C5 C6 1.423(4) . ?
C27 C28 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C10 C30 1.520(4) . ?
C12 C25 1.530(4) . ?
C21 C22 1.529(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 C6 1.345(4) . ?
C7 H7 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C25 C26 1.475(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N4 C18 107.6(2) . . ?
C15 N4 H1X 140.0(14) . . ?
C18 N4 H1X 111.3(14) . . ?
C14 N3 C11 110.5(2) . . ?
C14 N3 H3X 130.0(19) . . ?
C11 N3 H3X 119.3(19) . . ?
C4 N1 C1 110.4(2) . . ?
C4 N1 H1X 131.2(18) . . ?
C1 N1 H1X 118.3(17) . . ?
C5 N2 C8 108.5(2) . . ?
C5 N2 H3X 138.1(15) . . ?
C8 N2 H3X 112.3(15) . . ?
N3 C14 C15 122.2(2) . . ?
N3 C14 C13 107.8(2) . . ?
C15 C14 C13 130.1(2) . . ?
N4 C15 C14 122.5(2) . . ?
N4 C15 C16 109.2(2) . . ?
C14 C15 C16 128.3(2) . . ?
N1 C1 C20 124.4(2) . . ?
N1 C1 C2 106.6(2) . . ?
C20 C1 C2 128.7(2) . . ?
N1 C4 C5 122.3(2) . . ?
N1 C4 C3 107.7(2) . . ?
C5 C4 C3 129.9(2) . . ?
C19 C20 C1 128.2(2) . . ?
C19 C20 C32 116.1(2) . . ?
C1 C20 C32 115.6(2) . . ?
C16 C17 C18 107.9(2) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 C21 122.1(2) . . ?
C1 C2 C21 129.8(2) . . ?
N2 C8 C9 127.5(2) . . ?
N2 C8 C7 107.7(2) . . ?
C9 C8 C7 124.6(2) . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 C23 125.6(2) . . ?
C4 C3 C23 126.9(2) . . ?
N3 C11 C10 124.3(2) . . ?
N3 C11 C12 106.6(2) . . ?
C10 C11 C12 128.8(2) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C27 125.8(2) . . ?
C14 C13 C27 126.6(2) . . ?
N4 C18 C19 126.8(2) . . ?
N4 C18 C17 108.1(2) . . ?
C19 C18 C17 125.0(2) . . ?
C17 C16 C15 107.3(2) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
C20 C19 C18 130.2(2) . . ?
C20 C19 C31 116.1(2) . . ?
C18 C19 C31 113.7(2) . . ?
C10 C9 C8 130.1(2) . . ?
C10 C9 C29 115.7(2) . . ?
C8 C9 C29 114.2(2) . . ?
N2 C5 C4 122.9(2) . . ?
N2 C5 C6 108.7(2) . . ?
C4 C5 C6 128.4(2) . . ?
C13 C27 C28 112.9(2) . . ?
C13 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C13 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C9 C10 C11 127.7(2) . . ?
C9 C10 C30 116.7(2) . . ?
C11 C10 C30 115.6(2) . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 C25 123.0(2) . . ?
C11 C12 C25 129.1(3) . . ?
C2 C21 C22 114.1(2) . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C3 C23 C24 112.6(2) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C6 C7 C8 107.8(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C20 C32 H32A 109.5 . . ?
C20 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C20 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C29 H29A 109.5 . . ?
C9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C6 C5 107.3(2) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C25 C12 112.2(3) . . ?
C26 C25 H25A 109.2 . . ?
C12 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C12 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.041

