# 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 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2237993'
loop_
_audit_author_name
_audit_author_address
'WASEEM ARIF'
;NATIONAL INSTITUTE OF TECHNOLOGY SRINAGAR  INDIA
India
;
_audit_update_record             
;
2023-04-16 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    C58      --C59      .        9.0 s.u.
RESPONSE: Atoms C58 and C59 are belongs to the benzene ring attached at the meso position of the macrocycle
;
# Added during the CSD deposition process: Sunday 16 April 2023 08:05 AM
# end Validation Reply Form

_audit_creation_date             2023-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H36 Cu N4'
_chemical_formula_sum            'C60 H36 Cu N4'
_chemical_formula_weight         876.47
_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'
Cu Cu 0.3201 1.2651 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6718(5)
_cell_length_b                   13.6174(7)
_cell_length_c                   15.3876(7)
_cell_angle_alpha                66.9110(10)
_cell_angle_beta                 82.2880(10)
_cell_angle_gamma                67.6690(10)
_cell_volume                     2080.75(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15338
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.7130
_cell_measurement_theta_min      1.5310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26123
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                6535
_reflns_number_total             7277
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+2.5273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.5
Uanis(C58) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.4
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C23(H23), C37(H37), C50(H50), C57(H57), C58(H58), C49(H49)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cu Cu 0.59892(3) 0.42322(2) 0.35513(2) 0.01723(11) Uani 1 1 d . . . . .
N1 N 0.45079(19) 0.42827(17) 0.43574(14) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.70751(18) 0.29832(17) 0.46636(14) 0.0187(4) Uani 1 1 d . . . . .
N3 N 0.74675(19) 0.42503(17) 0.27580(14) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.48916(19) 0.54183(17) 0.24326(14) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.3308(2) 0.5026(2) 0.41117(18) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.2543(2) 0.4869(2) 0.49385(18) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.171(3) 0.533(2) 0.4924(19) 0.019(7) Uiso 1 1 d . . . . .
C3 C 0.3270(2) 0.4009(2) 0.56579(19) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.308(3) 0.373(3) 0.629(2) 0.032(8) Uiso 1 1 d . . . . .
C4 C 0.4487(2) 0.3614(2) 0.53007(17) 0.0195(5) Uani 1 1 d . . . . .
C5 C 0.5463(2) 0.2660(2) 0.58298(17) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.6683(2) 0.2382(2) 0.55224(17) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.7734(2) 0.1457(2) 0.60796(17) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.8773(2) 0.1523(2) 0.55481(17) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.8345(2) 0.2492(2) 0.46717(17) 0.0202(5) Uani 1 1 d . . . . .
C10 C 0.9122(2) 0.2864(2) 0.39520(17) 0.0199(5) Uani 1 1 d . . . . .
C11 C 0.8695(2) 0.3690(2) 0.30555(18) 0.0207(5) Uani 1 1 d . . . . .
C12 C 0.9492(2) 0.4012(2) 0.22828(19) 0.0256(6) Uani 1 1 d . . . . .
H12 H 1.044(3) 0.374(2) 0.230(2) 0.029(8) Uiso 1 1 d . . . . .
C13 C 0.8761(2) 0.4717(2) 0.15110(19) 0.0247(6) Uani 1 1 d . . . . .
H13 H 0.901(3) 0.507(3) 0.089(2) 0.034(8) Uiso 1 1 d . . . . .
C14 C 0.7500(2) 0.4867(2) 0.18041(17) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.6472(2) 0.5553(2) 0.11964(17) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.5253(2) 0.5815(2) 0.15057(17) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.4187(2) 0.6579(2) 0.09017(18) 0.0268(6) Uani 1 1 d . . . . .
H17 H 0.418902 0.695056 0.024966 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3179(2) 0.6659(2) 0.14554(18) 0.0267(6) Uani 1 1 d . . . . .
H18 H 0.236042 0.709920 0.125813 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3619(2) 0.5927(2) 0.24136(18) 0.0223(5) Uani 1 1 d . . . . .
C20 C 0.2854(2) 0.5767(2) 0.31975(18) 0.0223(5) Uani 1 1 d . . . . .
C21 C 0.5127(2) 0.1882(2) 0.67471(17) 0.0220(5) Uani 1 1 d . . . . .
C22 C 0.5133(3) 0.1996(3) 0.7602(2) 0.0328(7) Uani 1 1 d . . . . .
H22 H 0.539(3) 0.252(2) 0.7619(19) 0.020(7) Uiso 1 1 d . . . . .
C23 C 0.4802(3) 0.1261(3) 0.8422(2) 0.0423(8) Uani 1 1 d . . . . .
H23 H 0.481766 0.133815 0.899397 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4448(3) 0.0413(3) 0.8396(2) 0.0414(8) Uani 1 1 d . . . . .
H24 H 0.418(3) -0.009(3) 0.901(3) 0.054(10) Uiso 1 1 d . . . . .
C25 C 0.4407(3) 0.0305(3) 0.7548(2) 0.0347(7) Uani 1 1 d . . . . .
H25 H 0.414(3) -0.016(3) 0.750(2) 0.039(9) Uiso 1 1 d . . . . .
C26 C 0.4745(2) 0.1032(2) 0.6738(2) 0.0264(6) Uani 1 1 d . . . . .
H26 H 0.471(3) 0.094(3) 0.620(2) 0.038(9) Uiso 1 1 d . . . . .
C27 C 1.0496(2) 0.2350(2) 0.41314(17) 0.0219(5) Uani 1 1 d . . . . .
C28 C 1.1031(3) 0.2682(2) 0.46658(19) 0.0261(6) Uani 1 1 d . . . . .
H28 H 1.057(3) 0.318(3) 0.496(2) 0.026(7) Uiso 1 1 d . . . . .
C29 C 1.2302(3) 0.2221(3) 0.4826(2) 0.0309(6) Uani 1 1 d . . . . .
H29 H 1.257(3) 0.246(3) 0.513(2) 0.027(8) Uiso 1 1 d . . . . .
C30 C 1.3041(3) 0.1418(2) 0.4458(2) 0.0296(6) Uani 1 1 d . . . . .
H30 H 1.391(3) 0.111(3) 0.457(2) 0.034(8) Uiso 1 1 d . . . . .
C31 C 1.2516(2) 0.1072(2) 0.39261(19) 0.0269(6) Uani 1 1 d . . . . .
H31 H 1.296(3) 0.055(3) 0.367(2) 0.025(7) Uiso 1 1 d . . . . .
C32 C 1.1246(2) 0.1542(2) 0.37613(18) 0.0237(6) Uani 1 1 d . . . . .
H32 H 1.091(2) 0.130(2) 0.3411(18) 0.011(6) Uiso 1 1 d . . . . .
C33 C 0.6708(2) 0.5994(2) 0.01551(17) 0.0217(5) Uani 1 1 d . . . . .
C34 C 0.7108(3) 0.5238(3) -0.0308(2) 0.0318(6) Uani 1 1 d . . . . .
H34 H 0.719(3) 0.444(3) 0.001(3) 0.048(10) Uiso 1 1 d . . . . .
C35 C 0.7355(3) 0.5601(3) -0.1268(2) 0.0353(7) Uani 1 1 d . . . . .
H35 H 0.753(3) 0.507(3) -0.157(2) 0.039(9) Uiso 1 1 d . . . . .
C36 C 0.7175(2) 0.6740(3) -0.17766(19) 0.0302(6) Uani 1 1 d . . . . .
H36 H 0.738(3) 0.701(2) -0.250(2) 0.030(8) Uiso 1 1 d . . . . .
C37 C 0.6783(3) 0.7499(2) -0.1324(2) 0.0347(7) Uani 1 1 d . . . . .
H37 H 0.666800 0.826492 -0.166409 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6556(3) 0.7134(3) -0.0365(2) 0.0331(7) Uani 1 1 d . . . . .
H38 H 0.631(3) 0.767(3) -0.006(2) 0.038(9) Uiso 1 1 d . . . . .
C39 C 0.1479(2) 0.6326(2) 0.30609(17) 0.0233(5) Uani 1 1 d . . . . .
C40 C 0.0872(3) 0.7504(2) 0.27841(19) 0.0278(6) Uani 1 1 d . . . . .
H40 H 0.133(2) 0.795(2) 0.2654(18) 0.017(7) Uiso 1 1 d . . . . .
C41 C -0.0413(3) 0.7978(3) 0.2713(2) 0.0309(6) Uani 1 1 d . . . . .
H41 H -0.078(3) 0.877(3) 0.254(2) 0.035(8) Uiso 1 1 d . . . . .
C42 C -0.1102(3) 0.7305(3) 0.2894(2) 0.0313(6) Uani 1 1 d . . . . .
H42 H -0.194(3) 0.764(3) 0.285(2) 0.040(9) Uiso 1 1 d . . . . .
C43 C -0.0499(3) 0.6119(3) 0.3149(2) 0.0315(6) Uani 1 1 d . . . . .
H43 H -0.101(3) 0.566(3) 0.321(2) 0.045(9) Uiso 1 1 d . . . . .
C44 C 0.0765(3) 0.5644(2) 0.32347(19) 0.0262(6) Uani 1 1 d . . . . .
H44 H 0.112(3) 0.492(3) 0.338(2) 0.028(8) Uiso 1 1 d . . . . .
C45 C 0.7806(3) 0.0664(2) 0.7024(2) 0.0298(6) Uani 1 1 d . . . . .
C46 C 0.8088(3) -0.0028(3) 0.7816(2) 0.0335(7) Uani 1 1 d . . . . .
C47 C 0.8472(3) -0.0843(3) 0.8759(2) 0.0368(7) Uani 1 1 d . . . . .
C48 C 0.8033(4) -0.0516(4) 0.9501(2) 0.0529(10) Uani 1 1 d . . . . .
H48 H 0.759(3) 0.012(3) 0.9373(19) 0.016(7) Uiso 1 1 d . . . . .
C50 C 0.9355(4) -0.2415(3) 1.0537(3) 0.0627(11) Uani 1 1 d . . . . .
H50 H 0.966039 -0.293671 1.113646 0.075 Uiso 1 1 calc R U . . .
C51 C 0.9728(3) -0.2709(3) 0.9801(2) 0.0459(8) Uani 1 1 d . . . . .
H51 H 1.029(4) -0.344(4) 0.983(3) 0.084(15) Uiso 1 1 d . . . . .
C52 C 0.9296(3) -0.1951(3) 0.8898(2) 0.0393(7) Uani 1 1 d . . . . .
H52 H 0.959(4) -0.221(4) 0.830(3) 0.071(12) Uiso 1 1 d . . . . .
C53 C 0.9986(3) 0.0724(2) 0.5860(2) 0.0294(6) Uani 1 1 d . . . . .
C54 C 1.0937(3) -0.0020(2) 0.6243(2) 0.0314(6) Uani 1 1 d . . . . .
C55 C 1.2000(3) -0.0906(2) 0.6789(2) 0.0283(6) Uani 1 1 d . . . . .
C56 C 1.1904(3) -0.1376(3) 0.7786(2) 0.0382(7) Uani 1 1 d . . . . .
H56 H 1.116(3) -0.116(3) 0.802(2) 0.037(9) Uiso 1 1 d . . . . .
C57 C 1.2894(3) -0.2234(3) 0.8323(2) 0.0470(9) Uani 1 1 d . . . . .
H57 H 1.281609 -0.253450 0.897554 0.056 Uiso 1 1 calc R U . . .
C58 C 1.3992(3) -0.2661(2) 0.7933(2) 0.0379(8) Uani 1 1 d . U . . .
H58 H 1.465133 -0.325294 0.831342 0.046 Uiso 1 1 calc R U . . .
C59 C 1.4120(3) -0.2217(3) 0.6979(3) 0.0434(8) Uani 1 1 d . U . . .
H59 H 1.491(4) -0.248(3) 0.665(3) 0.052(10) Uiso 1 1 d . . . . .
C60 C 1.3128(3) -0.1338(3) 0.6390(2) 0.0355(7) Uani 1 1 d . . . . .
H60 H 1.319(3) -0.104(3) 0.570(3) 0.053(10) Uiso 1 1 d . . . . .
C49 C 0.8504(5) -0.1325(4) 1.0424(3) 0.093(2) Uani 1 1 d . . . . .
H49 H 0.824182 -0.112259 1.094839 0.112 Uiso 1 1 calc R U . . .


_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
Cu N1 1.983(2) . ?
Cu N2 2.022(2) . ?
Cu N3 1.978(2) . ?
Cu N4 2.013(2) . ?
N1 C1 1.376(3) . ?
N1 C4 1.381(3) . ?
N2 C6 1.378(3) . ?
N2 C9 1.374(3) . ?
N3 C11 1.385(3) . ?
N3 C14 1.380(3) . ?
N4 C16 1.383(3) . ?
N4 C19 1.379(3) . ?
C1 C2 1.445(3) . ?
C1 C20 1.399(4) . ?
C2 H2 0.93(3) . ?
C2 C3 1.341(4) . ?
C3 H3 0.93(3) . ?
C3 C4 1.432(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.395(4) . ?
C5 C21 1.505(3) . ?
C6 C7 1.445(3) . ?
C7 C8 1.381(4) . ?
C7 C45 1.420(4) . ?
C8 C9 1.447(3) . ?
C8 C53 1.421(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.399(4) . ?
C10 C27 1.501(3) . ?
C11 C12 1.440(4) . ?
C12 H12 1.03(3) . ?
C12 C13 1.348(4) . ?
C13 H13 0.95(3) . ?
C13 C14 1.441(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.393(4) . ?
C15 C33 1.502(3) . ?
C16 C17 1.437(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.352(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.447(4) . ?
C19 C20 1.397(4) . ?
C20 C39 1.496(3) . ?
C21 C22 1.385(4) . ?
C21 C26 1.395(4) . ?
C22 H22 0.88(3) . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 1.02(4) . ?
C24 C25 1.378(5) . ?
C25 H25 0.84(4) . ?
C25 C26 1.374(4) . ?
C26 H26 0.90(3) . ?
C27 C28 1.383(4) . ?
C27 C32 1.389(4) . ?
C28 H28 0.92(3) . ?
C28 C29 1.387(4) . ?
C29 H29 0.81(3) . ?
C29 C30 1.377(4) . ?
C30 H30 0.94(3) . ?
C30 C31 1.389(4) . ?
C31 H31 0.90(3) . ?
C31 C32 1.386(4) . ?
C32 H32 0.92(3) . ?
C33 C34 1.381(4) . ?
C33 C38 1.392(4) . ?
C34 H34 0.97(4) . ?
C34 C35 1.390(4) . ?
C35 H35 0.96(3) . ?
C35 C36 1.381(4) . ?
C36 H36 1.05(3) . ?
C36 C37 1.373(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(4) . ?
C38 H38 0.96(3) . ?
C39 C40 1.392(4) . ?
C39 C44 1.401(4) . ?
C40 H40 0.91(3) . ?
C40 C41 1.390(4) . ?
C41 H41 0.93(3) . ?
C41 C42 1.365(4) . ?
C42 H42 0.91(3) . ?
C42 C43 1.403(4) . ?
C43 H43 0.98(4) . ?
C43 C44 1.368(4) . ?
C44 H44 0.85(3) . ?
C45 C46 1.205(4) . ?
C46 C47 1.439(4) . ?
C47 C48 1.355(5) . ?
C47 C52 1.395(5) . ?
C48 H48 0.79(3) . ?
C48 C49 1.434(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.312(5) . ?
C50 C49 1.394(6) . ?
C51 H51 0.96(5) . ?
C51 C52 1.384(5) . ?
C52 H52 1.07(4) . ?
C53 C54 1.208(4) . ?
C54 C55 1.431(4) . ?
C55 C56 1.419(4) . ?
C55 C60 1.391(4) . ?
C56 H56 0.89(3) . ?
C56 C57 1.362(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.357(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.362(5) . ?
C59 H59 1.00(4) . ?
C59 C60 1.404(5) . ?
C60 H60 0.99(4) . ?
C49 H49 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
N1 Cu N2 90.03(8) . . ?
N1 Cu N4 89.69(8) . . ?
N3 Cu N1 177.07(9) . . ?
N3 Cu N2 90.41(8) . . ?
N3 Cu N4 90.01(8) . . ?
N4 Cu N2 177.29(8) . . ?
C1 N1 Cu 127.40(16) . . ?
C1 N1 C4 105.9(2) . . ?
C4 N1 Cu 126.61(16) . . ?
C6 N2 Cu 126.68(16) . . ?
C9 N2 Cu 126.23(16) . . ?
C9 N2 C6 106.8(2) . . ?
C11 N3 Cu 127.03(16) . . ?
C14 N3 Cu 127.65(17) . . ?
C14 N3 C11 105.2(2) . . ?
C16 N4 Cu 126.68(17) . . ?
C19 N4 Cu 127.39(16) . . ?
C19 N4 C16 105.7(2) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 C20 126.2(2) . . ?
C20 C1 C2 124.1(2) . . ?
C1 C2 H2 122.5(17) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2 130.6(17) . . ?
C2 C3 H3 128.7(19) . . ?
C2 C3 C4 107.9(2) . . ?
C4 C3 H3 123.3(19) . . ?
N1 C4 C3 109.5(2) . . ?
N1 C4 C5 126.4(2) . . ?
C5 C4 C3 124.0(2) . . ?
C4 C5 C6 123.3(2) . . ?
C4 C5 C21 116.3(2) . . ?
C6 C5 C21 120.3(2) . . ?
N2 C6 C5 125.1(2) . . ?
N2 C6 C7 109.9(2) . . ?
C5 C6 C7 124.9(2) . . ?
C8 C7 C6 106.7(2) . . ?
C8 C7 C45 122.5(2) . . ?
C45 C7 C6 130.5(2) . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 C53 122.7(2) . . ?
C53 C8 C9 130.6(2) . . ?
N2 C9 C8 110.0(2) . . ?
N2 C9 C10 125.8(2) . . ?
C10 C9 C8 124.3(2) . . ?
C9 C10 C11 123.7(2) . . ?
C9 C10 C27 119.0(2) . . ?
C11 C10 C27 117.3(2) . . ?
N3 C11 C10 125.6(2) . . ?
N3 C11 C12 110.1(2) . . ?
C10 C11 C12 124.1(2) . . ?
C11 C12 H12 127.4(16) . . ?
C13 C12 C11 107.2(2) . . ?
C13 C12 H12 125.4(17) . . ?
C12 C13 H13 127.8(19) . . ?
C12 C13 C14 107.1(2) . . ?
C14 C13 H13 125.1(19) . . ?
N3 C14 C13 110.3(2) . . ?
N3 C14 C15 125.8(2) . . ?
C15 C14 C13 123.9(2) . . ?
C14 C15 C33 117.5(2) . . ?
C16 C15 C14 123.4(2) . . ?
C16 C15 C33 119.1(2) . . ?
N4 C16 C15 125.6(2) . . ?
N4 C16 C17 110.0(2) . . ?
C15 C16 C17 124.4(2) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 C16 107.4(2) . . ?
C18 C17 H17 126.3 . . ?
C17 C18 H18 126.6 . . ?
C17 C18 C19 106.8(2) . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C18 110.0(2) . . ?
N4 C19 C20 125.6(2) . . ?
C20 C19 C18 124.4(2) . . ?
C1 C20 C39 117.3(2) . . ?
C19 C20 C1 122.9(2) . . ?
C19 C20 C39 119.6(2) . . ?
C22 C21 C5 123.0(2) . . ?
C22 C21 C26 118.1(2) . . ?
C26 C21 C5 118.9(2) . . ?
C21 C22 H22 118.9(18) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 120.6(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 118(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 122(2) . . ?
C24 C25 H25 123(2) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 118(2) . . ?
C21 C26 H26 121(2) . . ?
C25 C26 C21 121.8(3) . . ?
C25 C26 H26 117(2) . . ?
C28 C27 C10 120.2(2) . . ?
C28 C27 C32 119.2(2) . . ?
C32 C27 C10 120.6(2) . . ?
C27 C28 H28 122.6(18) . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 116.7(18) . . ?
C28 C29 H29 116(2) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 124(2) . . ?
C29 C30 H30 119.8(19) . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.1(19) . . ?
C30 C31 H31 123.5(19) . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 116.7(19) . . ?
C27 C32 H32 120.9(15) . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 118.7(15) . . ?
C34 C33 C15 118.9(2) . . ?
C34 C33 C38 118.2(2) . . ?
C38 C33 C15 122.8(2) . . ?
C33 C34 H34 122(2) . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 117(2) . . ?
C34 C35 H35 118(2) . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 122(2) . . ?
C35 C36 H36 119.8(16) . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.5(16) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 120(2) . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119(2) . . ?
C40 C39 C20 122.5(2) . . ?
C40 C39 C44 118.3(2) . . ?
C44 C39 C20 119.2(2) . . ?
C39 C40 H40 118.8(17) . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 120.8(17) . . ?
C40 C41 H41 117(2) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 122(2) . . ?
C41 C42 H42 119(2) . . ?
C41 C42 C43 119.3(3) . . ?
C43 C42 H42 122(2) . . ?
C42 C43 H43 118(2) . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 122(2) . . ?
C39 C44 H44 120(2) . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 119(2) . . ?
C46 C45 C7 168.2(3) . . ?
C45 C46 C47 177.5(3) . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 C52 120.9(3) . . ?
C52 C47 C46 120.0(3) . . ?
C47 C48 H48 116(2) . . ?
C47 C48 C49 117.5(4) . . ?
C49 C48 H48 126(2) . . ?
C51 C50 H50 119.8 . . ?
C51 C50 C49 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C50 C51 H51 125(3) . . ?
C50 C51 C52 121.3(3) . . ?
C52 C51 H51 114(3) . . ?
C47 C52 H52 120(2) . . ?
C51 C52 C47 119.8(3) . . ?
C51 C52 H52 121(2) . . ?
C54 C53 C8 170.7(3) . . ?
C53 C54 C55 174.0(3) . . ?
C56 C55 C54 118.8(3) . . ?
C60 C55 C54 123.2(3) . . ?
C60 C55 C56 118.0(3) . . ?
C55 C56 H56 117(2) . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H56 122(2) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.8(3) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(3) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 123(2) . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 116(2) . . ?
C55 C60 C59 119.4(3) . . ?
C55 C60 H60 119(2) . . ?
C59 C60 H60 122(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?

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
Cu N1 C1 C2 -172.55(17) . . . . ?
Cu N1 C1 C20 11.8(4) . . . . ?
Cu N1 C4 C3 172.55(17) . . . . ?
Cu N1 C4 C5 -10.7(4) . . . . ?
Cu N2 C6 C5 -11.3(4) . . . . ?
Cu N2 C6 C7 171.94(16) . . . . ?
Cu N2 C9 C8 -171.87(16) . . . . ?
Cu N2 C9 C10 8.6(4) . . . . ?
Cu N3 C11 C10 10.5(4) . . . . ?
Cu N3 C11 C12 -174.03(17) . . . . ?
Cu N3 C14 C13 175.08(17) . . . . ?
Cu N3 C14 C15 -4.3(4) . . . . ?
Cu N4 C16 C15 -7.5(4) . . . . ?
Cu N4 C16 C17 174.65(17) . . . . ?
Cu N4 C19 C18 -175.01(17) . . . . ?
Cu N4 C19 C20 4.9(4) . . . . ?
N1 C1 C2 C3 -2.6(3) . . . . ?
N1 C1 C20 C19 -6.8(4) . . . . ?
N1 C1 C20 C39 167.9(2) . . . . ?
N1 C4 C5 C6 13.3(4) . . . . ?
N1 C4 C5 C21 -163.1(2) . . . . ?
N2 C6 C7 C8 1.1(3) . . . . ?
N2 C6 C7 C45 175.1(3) . . . . ?
N2 C9 C10 C11 -10.3(4) . . . . ?
N2 C9 C10 C27 170.4(2) . . . . ?
N3 C11 C12 C13 -3.0(3) . . . . ?
N3 C14 C15 C16 8.1(4) . . . . ?
N3 C14 C15 C33 -169.9(2) . . . . ?
N4 C16 C17 C18 0.6(3) . . . . ?
N4 C19 C20 C1 -1.9(4) . . . . ?
N4 C19 C20 C39 -176.5(2) . . . . ?
C1 N1 C4 C3 -4.3(3) . . . . ?
C1 N1 C4 C5 172.5(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C20 C39 C40 115.6(3) . . . . ?
C1 C20 C39 C44 -63.1(3) . . . . ?
C2 C1 C20 C19 178.1(3) . . . . ?
C2 C1 C20 C39 -7.2(4) . . . . ?
C2 C3 C4 N1 2.7(3) . . . . ?
C2 C3 C4 C5 -174.2(2) . . . . ?
C3 C4 C5 C6 -170.3(2) . . . . ?
C3 C4 C5 C21 13.3(4) . . . . ?
C4 N1 C1 C2 4.2(3) . . . . ?
C4 N1 C1 C20 -171.4(2) . . . . ?
C4 C5 C6 N2 -1.6(4) . . . . ?
C4 C5 C6 C7 174.7(2) . . . . ?
C4 C5 C21 C22 -92.2(3) . . . . ?
C4 C5 C21 C26 85.2(3) . . . . ?
C5 C6 C7 C8 -175.7(2) . . . . ?
C5 C6 C7 C45 -1.7(4) . . . . ?
C5 C21 C22 C23 179.3(3) . . . . ?
C5 C21 C26 C25 -178.9(2) . . . . ?
C6 N2 C9 C8 2.0(3) . . . . ?
C6 N2 C9 C10 -177.5(2) . . . . ?
C6 C5 C21 C22 91.3(3) . . . . ?
C6 C5 C21 C26 -91.3(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C53 -178.1(2) . . . . ?
C6 C7 C45 C46 -157.7(14) . . . . ?
C7 C8 C9 N2 -1.4(3) . . . . ?
C7 C8 C9 C10 178.2(2) . . . . ?
C8 C7 C45 C46 15.5(17) . . . . ?
C8 C9 C10 C11 170.2(2) . . . . ?
C8 C9 C10 C27 -9.0(4) . . . . ?
C9 N2 C6 C5 174.9(2) . . . . ?
C9 N2 C6 C7 -1.9(3) . . . . ?
C9 C10 C11 N3 0.2(4) . . . . ?
C9 C10 C11 C12 -174.6(3) . . . . ?
C9 C10 C27 C28 -76.6(3) . . . . ?
C9 C10 C27 C32 103.6(3) . . . . ?
C10 C11 C12 C13 172.6(3) . . . . ?
C10 C27 C28 C29 -179.3(2) . . . . ?
C10 C27 C32 C31 179.8(2) . . . . ?
C11 N3 C14 C13 -1.8(3) . . . . ?
C11 N3 C14 C15 178.8(2) . . . . ?
C11 C10 C27 C28 104.0(3) . . . . ?
C11 C10 C27 C32 -75.7(3) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 N3 0.0(3) . . . . ?
C12 C13 C14 C15 179.4(3) . . . . ?
C13 C14 C15 C16 -171.2(3) . . . . ?
C13 C14 C15 C33 10.8(4) . . . . ?
C14 N3 C11 C10 -172.5(2) . . . . ?
C14 N3 C11 C12 2.9(3) . . . . ?
C14 C15 C16 N4 -1.9(4) . . . . ?
C14 C15 C16 C17 175.7(3) . . . . ?
C14 C15 C33 C34 71.3(3) . . . . ?
C14 C15 C33 C38 -107.9(3) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C15 C33 C34 C35 -179.1(3) . . . . ?
C15 C33 C38 C37 -179.9(3) . . . . ?
C16 N4 C19 C18 -0.2(3) . . . . ?
C16 N4 C19 C20 179.8(3) . . . . ?
C16 C15 C33 C34 -106.8(3) . . . . ?
C16 C15 C33 C38 74.1(4) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 N4 0.5(3) . . . . ?
C17 C18 C19 C20 -179.4(3) . . . . ?
C18 C19 C20 C1 178.0(3) . . . . ?
C18 C19 C20 C39 3.4(4) . . . . ?
C19 N4 C16 C15 177.6(2) . . . . ?
C19 N4 C16 C17 -0.2(3) . . . . ?
C19 C20 C39 C40 -69.5(4) . . . . ?
C19 C20 C39 C44 111.8(3) . . . . ?
C20 C1 C2 C3 173.1(3) . . . . ?
C20 C39 C40 C41 -176.7(2) . . . . ?
C20 C39 C44 C43 177.8(3) . . . . ?
C21 C5 C6 N2 174.7(2) . . . . ?
C21 C5 C6 C7 -9.0(4) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C26 C21 C22 C23 1.8(4) . . . . ?
C27 C10 C11 N3 179.5(2) . . . . ?
C27 C10 C11 C12 4.7(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
C33 C15 C16 N4 176.1(2) . . . . ?
C33 C15 C16 C17 -6.4(4) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C33 C38 C37 1.0(4) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 C33 -0.7(5) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C40 C39 C44 C43 -1.0(4) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 C44 1.5(4) . . . . ?
C42 C43 C44 C39 -0.8(4) . . . . ?
C44 C39 C40 C41 2.0(4) . . . . ?
C45 C7 C8 C9 -174.4(2) . . . . ?
C45 C7 C8 C53 7.3(4) . . . . ?
C46 C47 C48 C49 -175.7(4) . . . . ?
C46 C47 C52 C51 175.7(3) . . . . ?
C47 C48 C49 C50 -1.9(8) . . . . ?
C48 C47 C52 C51 -3.7(5) . . . . ?
C50 C51 C52 C47 1.5(6) . . . . ?
C51 C50 C49 C48 -0.2(9) . . . . ?
C52 C47 C48 C49 3.8(6) . . . . ?
C53 C8 C9 N2 176.7(3) . . . . ?
C53 C8 C9 C10 -3.8(4) . . . . ?
C54 C55 C56 C57 178.9(3) . . . . ?
C54 C55 C60 C59 -179.3(3) . . . . ?
C55 C56 C57 C58 0.2(5) . . . . ?
C56 C55 C60 C59 0.3(4) . . . . ?
C56 C57 C58 C59 0.8(5) . . . . ?
C57 C58 C59 C60 -1.2(5) . . . . ?
C58 C59 C60 C55 0.6(5) . . . . ?
C60 C55 C56 C57 -0.7(5) . . . . ?
C49 C50 C51 C52 0.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 53.7 4.6 '1 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and methanol'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2242270'
loop_
_audit_author_name
_audit_author_address
'WASEEM ARIF'
;NATIONAL INSTITUTE OF TECHNOLOGY SRINAGAR  INDIA
India
;
_audit_update_record             
;
2023-04-16 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 N4'
_chemical_formula_sum            'C46 H34 N4'
_chemical_formula_weight         642.77
_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'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9752(18)
_cell_length_b                   18.392(3)
_cell_length_c                   14.596(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.631(4)
_cell_angle_gamma                90
_cell_volume                     3353.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.295
_cell_measurement_theta_min      0.005
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                6273
_reflns_number_total             8319
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Servive vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+1.7088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
N4 N 0.48806(10) 0.65337(7) 0.74518(9) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.32675(10) 0.60954(7) 0.44582(9) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.55670(11) 0.61872(7) 0.58741(9) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.26229(11) 0.63530(7) 0.60572(9) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.44607(12) 0.66781(8) 0.81266(11) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.56544(12) 0.59966(8) 0.50036(11) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.73309(12) 0.59873(8) 0.63326(11) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.36953(12) 0.59942(8) 0.37875(11) 0.0211(3) Uani 1 1 d . . . . .
C18 C 0.62412(13) 0.67806(9) 0.90718(12) 0.0237(3) Uani 1 1 d . . . . .
C19 C 0.59682(12) 0.65752(8) 0.80194(11) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.47891(12) 0.59569(8) 0.40209(11) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.53137(12) 0.68390(9) 0.91368(11) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.65642(12) 0.62074(8) 0.66975(11) 0.0202(3) Uani 1 1 d . . . . .
C14 C 0.25304(12) 0.65075(8) 0.69380(11) 0.0213(3) Uani 1 1 d . . . . .
C9 C 0.21754(12) 0.60633(8) 0.38782(11) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.67724(12) 0.58553(8) 0.52995(11) 0.0220(3) Uani 1 1 d . . . . .
C20 C 0.67529(12) 0.64134(8) 0.76907(11) 0.0203(3) Uani 1 1 d . . . . .
C11 C 0.16189(12) 0.62790(8) 0.52531(11) 0.0216(3) Uani 1 1 d . . . . .
C41 C 0.78800(12) 0.64393(8) 0.85255(11) 0.0207(3) Uani 1 1 d . . . . .
C15 C 0.33766(12) 0.66525(8) 0.79019(11) 0.0209(3) Uani 1 1 d . . . . .
C23 C 0.50103(12) 0.59014(9) 0.31055(11) 0.0212(3) Uani 1 1 d . . . . .
C29 C 0.02476(12) 0.60923(9) 0.34649(11) 0.0232(3) Uani 1 1 d . . . . .
C13 C 0.14110(13) 0.65287(9) 0.66725(12) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.28478(13) 0.59024(9) 0.27494(12) 0.0244(3) Uani 1 1 d . . . . .
C35 C 0.30933(12) 0.67858(9) 0.87629(11) 0.0239(3) Uani 1 1 d . . . . .
C10 C 0.13990(12) 0.61412(8) 0.42316(11) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.19137(13) 0.59317(9) 0.28097(12) 0.0244(3) Uani 1 1 d . . . . .
C12 C 0.08566(13) 0.63920(9) 0.56455(12) 0.0247(3) Uani 1 1 d . . . . .
C25 C 0.49839(14) 0.52183(10) 0.16749(13) 0.0299(4) Uani 1 1 d . . . . .
C28 C 0.53286(14) 0.65142(9) 0.27497(12) 0.0268(3) Uani 1 1 d . . . . .
C46 C 0.82946(13) 0.58511(9) 0.91952(12) 0.0270(3) Uani 1 1 d . . . . .
C24 C 0.48433(14) 0.52542(9) 0.25620(12) 0.0275(4) Uani 1 1 d . . . . .
C30 C -0.01910(13) 0.66059(10) 0.26772(12) 0.0270(3) Uani 1 1 d . . . . .
C34 C -0.04124(14) 0.55415(10) 0.35220(13) 0.0302(4) Uani 1 1 d . . . . .
C42 C 0.85048(13) 0.70601(9) 0.86867(13) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.52879(14) 0.58311(10) 0.13237(13) 0.0293(4) Uani 1 1 d . . . . .
C40 C 0.32562(14) 0.74733(10) 0.92269(13) 0.0293(4) Uani 1 1 d . . . . .
C45 C 0.93217(14) 0.58798(10) 0.99964(13) 0.0313(4) Uani 1 1 d . . . . .
C39 C 0.30279(15) 0.75855(11) 1.00543(14) 0.0342(4) Uani 1 1 d . . . . .
C21 C 0.72437(14) 0.55730(10) 0.46195(13) 0.0294(4) Uani 1 1 d . . . . .
C43 C 0.95348(14) 0.70883(11) 0.94905(14) 0.0339(4) Uani 1 1 d . . . . .
C27 C 0.54688(15) 0.64795(10) 0.18655(13) 0.0317(4) Uani 1 1 d . . . . .
C22 C 0.85272(14) 0.59120(11) 0.69537(13) 0.0299(4) Uani 1 1 d . . . . .
C44 C 0.99425(14) 0.64980(11) 1.01400(13) 0.0328(4) Uani 1 1 d . . . . .
C38 C 0.26164(15) 0.70239(12) 1.04071(13) 0.0370(4) Uani 1 1 d . . . . .
C31 C -0.12561(14) 0.65675(11) 0.19597(13) 0.0345(4) Uani 1 1 d . . . . .
C36 C 0.26887(15) 0.62306(11) 0.91310(13) 0.0329(4) Uani 1 1 d . . . . .
C33 C -0.14822(15) 0.55044(12) 0.28032(15) 0.0377(4) Uani 1 1 d . . . . .
C32 C -0.19002(14) 0.60167(12) 0.20213(15) 0.0398(5) Uani 1 1 d . . . . .
C37 C 0.24425(16) 0.63511(12) 0.99447(14) 0.0396(5) Uani 1 1 d . . . . .
H13 H 0.1066(14) 0.6649(10) 0.7197(14) 0.029(5) Uiso 1 1 d . . . . .
H17 H 0.5203(13) 0.6997(10) 0.9747(13) 0.024(4) Uiso 1 1 d . . . . .
H18 H 0.6981(14) 0.6879(10) 0.9633(13) 0.025(4) Uiso 1 1 d . . . . .
H30 H 0.0260(15) 0.7000(11) 0.2602(14) 0.031(5) Uiso 1 1 d . . . . .
H40 H 0.3553(15) 0.7892(11) 0.8966(14) 0.037(5) Uiso 1 1 d . . . . .
H8 H 0.1162(15) 0.5863(10) 0.2258(14) 0.029(5) Uiso 1 1 d . . . . .
H24 H 0.4629(15) 0.4811(11) 0.2832(14) 0.036(5) Uiso 1 1 d . . . . .
H25 H 0.4879(16) 0.4764(12) 0.1298(15) 0.040(6) Uiso 1 1 d . . . . .
H42 H 0.8198(15) 0.7480(11) 0.8206(15) 0.037(5) Uiso 1 1 d . . . . .
H34 H -0.0104(14) 0.5150(11) 0.4070(14) 0.031(5) Uiso 1 1 d . . . . .
H7 H 0.2974(15) 0.5799(11) 0.2129(15) 0.039(5) Uiso 1 1 d . . . . .
H1 H 0.4967(19) 0.6284(13) 0.5878(18) 0.059(7) Uiso 1 1 d . . . . .
H12 H 0.0015(15) 0.6403(10) 0.5199(14) 0.031(5) Uiso 1 1 d . . . . .
H36 H 0.2601(17) 0.5746(12) 0.8824(16) 0.046(6) Uiso 1 1 d . . . . .
H46 H 0.7844(16) 0.5422(12) 0.9108(15) 0.040(6) Uiso 1 1 d . . . . .
H28 H 0.5468(15) 0.6986(11) 0.3145(14) 0.035(5) Uiso 1 1 d . . . . .
H38 H 0.2464(16) 0.7112(11) 1.1002(16) 0.043(6) Uiso 1 1 d . . . . .
H21A H 0.8038(17) 0.5407(11) 0.5043(15) 0.042(6) Uiso 1 1 d . . . . .
H26 H 0.5396(15) 0.5790(11) 0.0684(15) 0.035(5) Uiso 1 1 d . . . . .
H27 H 0.5735(16) 0.6928(12) 0.1640(16) 0.045(6) Uiso 1 1 d . . . . .
H31 H -0.1567(17) 0.6952(12) 0.1405(16) 0.046(6) Uiso 1 1 d . . . . .
H33 H -0.1901(16) 0.5108(12) 0.2867(15) 0.042(6) Uiso 1 1 d . . . . .
H3 H 0.324(2) 0.6340(16) 0.597(2) 0.086(9) Uiso 1 1 d . . . . .
H45 H 0.9578(16) 0.5447(12) 1.0475(16) 0.044(6) Uiso 1 1 d . . . . .
H39 H 0.3162(16) 0.8089(12) 1.0393(16) 0.043(6) Uiso 1 1 d . . . . .
H22A H 0.8935(17) 0.6436(13) 0.7193(16) 0.052(6) Uiso 1 1 d . . . . .
H21B H 0.6812(17) 0.5126(13) 0.4213(16) 0.051(6) Uiso 1 1 d . . . . .
H22B H 0.8707(17) 0.5603(12) 0.7592(17) 0.048(6) Uiso 1 1 d . . . . .
H37 H 0.2111(18) 0.5932(13) 1.0153(18) 0.059(7) Uiso 1 1 d . . . . .
H21C H 0.7243(16) 0.5984(12) 0.4103(16) 0.046(6) Uiso 1 1 d . . . . .
H22C H 0.8880(16) 0.5655(12) 0.6524(16) 0.048(6) Uiso 1 1 d . . . . .
H32 H -0.2631(18) 0.5993(12) 0.1527(16) 0.047(6) Uiso 1 1 d . . . . .
H43 H 0.9976(17) 0.7541(12) 0.9616(16) 0.047(6) Uiso 1 1 d . . . . .
H44 H 1.0688(16) 0.6528(11) 1.0726(16) 0.042(6) 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 C16 1.3795(19) . ?
N4 C19 1.3688(19) . ?
N2 C6 1.3693(19) . ?
N2 C9 1.3753(19) . ?
N1 C4 1.3751(18) . ?
N1 C1 1.3734(19) . ?
N1 H1 0.86(2) . ?
N3 C14 1.3782(19) . ?
N3 C11 1.3742(19) . ?
N3 H3 0.93(3) . ?
C16 C17 1.451(2) . ?
C16 C15 1.400(2) . ?
C4 C5 1.404(2) . ?
C4 C3 1.446(2) . ?
C2 C1 1.452(2) . ?
C2 C3 1.374(2) . ?
C2 C22 1.509(2) . ?
C6 C5 1.411(2) . ?
C6 C7 1.455(2) . ?
C18 C19 1.457(2) . ?
C18 C17 1.346(2) . ?
C18 H18 1.006(18) . ?
C19 C20 1.412(2) . ?
C5 C23 1.5037(19) . ?
C17 H17 1.013(17) . ?
C1 C20 1.404(2) . ?
C14 C15 1.399(2) . ?
C14 C13 1.434(2) . ?
C9 C10 1.402(2) . ?
C9 C8 1.454(2) . ?
C3 C21 1.508(2) . ?
C20 C41 1.499(2) . ?
C11 C10 1.404(2) . ?
C11 C12 1.433(2) . ?
C41 C46 1.398(2) . ?
C41 C42 1.392(2) . ?
C15 C35 1.497(2) . ?
C23 C28 1.395(2) . ?
C23 C24 1.391(2) . ?
C29 C10 1.495(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.398(2) . ?
C13 C12 1.367(2) . ?
C13 H13 1.095(18) . ?
C7 C8 1.348(2) . ?
C7 H7 1.01(2) . ?
C35 C40 1.404(2) . ?
C35 C36 1.387(2) . ?
C8 H8 1.004(18) . ?
C12 H12 1.058(19) . ?
C25 C24 1.395(2) . ?
C25 C26 1.382(2) . ?
C25 H25 0.97(2) . ?
C28 C27 1.391(2) . ?
C28 H28 1.01(2) . ?
C46 C45 1.388(2) . ?
C46 H46 0.98(2) . ?
C24 H24 1.01(2) . ?
C30 C31 1.386(2) . ?
C30 H30 0.998(19) . ?
C34 C33 1.391(2) . ?
C34 H34 1.017(19) . ?
C42 C43 1.392(2) . ?
C42 H42 1.00(2) . ?
C26 C27 1.390(2) . ?
C26 H26 1.014(19) . ?
C40 C39 1.396(2) . ?
C40 H40 1.03(2) . ?
C45 C44 1.388(3) . ?
C45 H45 1.01(2) . ?
C39 C38 1.389(3) . ?
C39 H39 1.03(2) . ?
C21 H21A 1.04(2) . ?
C21 H21B 1.04(2) . ?
C21 H21C 1.07(2) . ?
C43 C44 1.385(3) . ?
C43 H43 1.00(2) . ?
C27 H27 1.02(2) . ?
C22 H22A 1.09(2) . ?
C22 H22B 1.02(2) . ?
C22 H22C 1.07(2) . ?
C44 H44 1.01(2) . ?
C38 C37 1.378(3) . ?
C38 H38 1.00(2) . ?
C31 C32 1.385(3) . ?
C31 H31 1.01(2) . ?
C36 C37 1.394(2) . ?
C36 H36 0.98(2) . ?
C33 C32 1.391(3) . ?
C33 H33 0.97(2) . ?
C32 H32 0.95(2) . ?
C37 H37 1.01(2) . ?

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
C19 N4 C16 105.63(12) . . ?
C6 N2 C9 105.88(12) . . ?
C4 N1 H1 123.4(16) . . ?
C1 N1 C4 109.87(13) . . ?
C1 N1 H1 126.7(16) . . ?
C14 N3 H3 128.3(17) . . ?
C11 N3 C14 109.29(13) . . ?
C11 N3 H3 122.2(17) . . ?
N4 C16 C17 110.24(13) . . ?
N4 C16 C15 126.03(13) . . ?
C15 C16 C17 123.69(14) . . ?
N1 C4 C5 124.40(14) . . ?
N1 C4 C3 107.54(13) . . ?
C5 C4 C3 128.06(14) . . ?
C1 C2 C22 127.32(14) . . ?
C3 C2 C1 107.60(13) . . ?
C3 C2 C22 125.08(14) . . ?
N2 C6 C5 127.37(13) . . ?
N2 C6 C7 110.35(13) . . ?
C5 C6 C7 122.26(13) . . ?
C19 C18 H18 126.4(10) . . ?
C17 C18 C19 106.84(14) . . ?
C17 C18 H18 126.8(10) . . ?
N4 C19 C18 110.34(13) . . ?
N4 C19 C20 127.12(13) . . ?
C20 C19 C18 122.46(14) . . ?
C4 C5 C6 126.02(14) . . ?
C4 C5 C23 119.05(13) . . ?
C6 C5 C23 114.88(13) . . ?
C16 C17 H17 124.9(10) . . ?
C18 C17 C16 106.89(13) . . ?
C18 C17 H17 128.1(10) . . ?
N1 C1 C2 107.32(13) . . ?
N1 C1 C20 123.92(14) . . ?
C20 C1 C2 128.76(14) . . ?
N3 C14 C15 125.94(14) . . ?
N3 C14 C13 107.50(13) . . ?
C15 C14 C13 126.49(14) . . ?
N2 C9 C10 126.69(13) . . ?
N2 C9 C8 110.11(13) . . ?
C10 C9 C8 123.21(14) . . ?
C4 C3 C21 126.70(14) . . ?
C2 C3 C4 107.61(13) . . ?
C2 C3 C21 125.61(14) . . ?
C19 C20 C41 114.22(13) . . ?
C1 C20 C19 126.34(14) . . ?
C1 C20 C41 119.37(13) . . ?
N3 C11 C10 125.35(14) . . ?
N3 C11 C12 107.56(13) . . ?
C10 C11 C12 127.06(14) . . ?
C46 C41 C20 119.93(14) . . ?
C42 C41 C20 120.97(14) . . ?
C42 C41 C46 118.99(14) . . ?
C16 C15 C35 117.61(13) . . ?
C14 C15 C16 125.47(14) . . ?
C14 C15 C35 116.93(13) . . ?
C28 C23 C5 120.19(14) . . ?
C24 C23 C5 121.07(14) . . ?
C24 C23 C28 118.63(14) . . ?
C30 C29 C10 120.17(15) . . ?
C34 C29 C10 121.11(15) . . ?
C34 C29 C30 118.72(15) . . ?
C14 C13 H13 125.8(9) . . ?
C12 C13 C14 107.74(14) . . ?
C12 C13 H13 126.4(9) . . ?
C6 C7 H7 124.4(11) . . ?
C8 C7 C6 106.70(14) . . ?
C8 C7 H7 128.8(11) . . ?
C40 C35 C15 120.37(15) . . ?
C36 C35 C15 120.78(15) . . ?
C36 C35 C40 118.84(15) . . ?
C9 C10 C11 124.89(14) . . ?
C9 C10 C29 117.99(13) . . ?
C11 C10 C29 117.10(13) . . ?
C9 C8 H8 123.4(10) . . ?
C7 C8 C9 106.94(14) . . ?
C7 C8 H8 129.6(10) . . ?
C11 C12 H12 125.2(10) . . ?
C13 C12 C11 107.91(14) . . ?
C13 C12 H12 126.8(10) . . ?
C24 C25 H25 121.0(12) . . ?
C26 C25 C24 120.02(16) . . ?
C26 C25 H25 118.9(12) . . ?
C23 C28 H28 119.6(11) . . ?
C27 C28 C23 120.63(15) . . ?
C27 C28 H28 119.8(11) . . ?
C41 C46 H46 119.4(12) . . ?
C45 C46 C41 120.52(16) . . ?
C45 C46 H46 120.1(12) . . ?
C23 C24 C25 120.82(15) . . ?
C23 C24 H24 118.2(11) . . ?
C25 C24 H24 121.0(11) . . ?
C29 C30 H30 121.0(11) . . ?
C31 C30 C29 120.88(17) . . ?
C31 C30 H30 118.1(11) . . ?
C29 C34 H34 120.1(11) . . ?
C33 C34 C29 120.38(18) . . ?
C33 C34 H34 119.5(11) . . ?
C41 C42 H42 118.4(11) . . ?
C43 C42 C41 120.43(16) . . ?
C43 C42 H42 121.2(12) . . ?
C25 C26 C27 119.77(15) . . ?
C25 C26 H26 118.6(11) . . ?
C27 C26 H26 121.6(11) . . ?
C35 C40 H40 120.1(11) . . ?
C39 C40 C35 120.00(17) . . ?
C39 C40 H40 119.9(11) . . ?
C46 C45 C44 119.93(16) . . ?
C46 C45 H45 117.6(12) . . ?
C44 C45 H45 122.4(12) . . ?
C40 C39 H39 119.1(12) . . ?
C38 C39 C40 120.27(18) . . ?
C38 C39 H39 120.6(12) . . ?
C3 C21 H21A 111.9(11) . . ?
C3 C21 H21B 109.6(12) . . ?
C3 C21 H21C 111.0(12) . . ?
H21A C21 H21B 107.4(16) . . ?
H21A C21 H21C 106.8(16) . . ?
H21B C21 H21C 110.0(16) . . ?
C42 C43 H43 120.3(12) . . ?
C44 C43 C42 120.04(17) . . ?
C44 C43 H43 119.7(12) . . ?
C28 C27 H27 119.1(12) . . ?
C26 C27 C28 120.13(16) . . ?
C26 C27 H27 120.7(12) . . ?
C2 C22 H22A 112.9(12) . . ?
C2 C22 H22B 110.6(12) . . ?
C2 C22 H22C 111.5(11) . . ?
H22A C22 H22B 108.6(16) . . ?
H22A C22 H22C 105.4(16) . . ?
H22B C22 H22C 107.4(17) . . ?
C45 C44 H44 120.7(12) . . ?
C43 C44 C45 120.09(16) . . ?
C43 C44 H44 119.2(12) . . ?
C39 C38 H38 119.3(12) . . ?
C37 C38 C39 119.86(16) . . ?
C37 C38 H38 120.8(13) . . ?
C30 C31 H31 119.9(12) . . ?
C32 C31 C30 119.84(18) . . ?
C32 C31 H31 120.3(12) . . ?
C35 C36 C37 120.80(18) . . ?
C35 C36 H36 118.7(13) . . ?
C37 C36 H36 120.4(13) . . ?
C34 C33 H33 117.3(12) . . ?
C32 C33 C34 120.00(18) . . ?
C32 C33 H33 122.7(12) . . ?
C31 C32 C33 120.19(17) . . ?
C31 C32 H32 119.5(13) . . ?
C33 C32 H32 120.3(13) . . ?
C38 C37 C36 120.21(18) . . ?
C38 C37 H37 122.7(13) . . ?
C36 C37 H37 117.0(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform\methanol'
