# 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 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p0_0m
_database_code_depnum_ccdc_archive 'CCDC 2047651'
loop_
_audit_author_name
_audit_author_address
'chenfei Zhu' 'Zhejiang University of Technology '
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H46 N4 O2'
_chemical_formula_sum            'C54 H46 N4 O2'
_chemical_formula_weight         782.95
_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'
O O 0.0106 0.0060 '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                   9.6640(5)
_cell_length_b                   9.9563(5)
_cell_length_c                   11.7006(6)
_cell_angle_alpha                106.265(2)
_cell_angle_beta                 99.813(2)
_cell_angle_gamma                97.972(2)
_cell_volume                     1044.05(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.414
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1306 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7452. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12011
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3300
_reflns_number_total             4243
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C21(H21), C18(H18), C14(H14), C24(H24), C8(H8), C17(H17), C1(H1),
 C10(H10), C12(H12), C5(H5), C9(H9), C2(H2), C11(H11), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O1 O 0.38772(12) 0.26620(11) 0.79559(9) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.84888(15) 0.51028(13) 0.29548(12) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.62192(18) 0.84529(15) 0.83239(13) 0.0386(4) Uani 1 1 d . . . . .
C16 C 0.66929(16) 0.55726(16) 0.60717(13) 0.0212(3) Uani 1 1 d . . . . .
C15 C 0.68119(16) 0.66539(16) 0.55176(13) 0.0236(3) Uani 1 1 d . . . . .
H15 H 0.649961 0.751263 0.585795 0.028 Uiso 1 1 calc R . . . .
C13 C 0.78621(16) 0.52588(16) 0.39741(13) 0.0234(3) Uani 1 1 d . . . . .
C21 C 0.58061(16) 0.47593(16) 0.77105(13) 0.0239(3) Uani 1 1 d . . . . .
H21 H 0.577246 0.381166 0.721996 0.029 Uiso 1 1 calc R . . . .
C18 C 0.76896(17) 0.41577(16) 0.44924(14) 0.0257(3) Uani 1 1 d . . . . .
H18 H 0.796860 0.328545 0.413339 0.031 Uiso 1 1 calc R . . . .
C7 C 0.85187(17) 0.36858(16) 0.22200(13) 0.0232(3) Uani 1 1 d . . . . .
C14 C 0.73715(17) 0.64955(16) 0.44913(14) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.742443 0.723944 0.412986 0.030 Uiso 1 1 calc R . . . .
C23 C 0.44178(16) 0.37946(15) 0.89881(13) 0.0224(3) Uani 1 1 d . . . . .
C22 C 0.54135(16) 0.49043(16) 0.88810(13) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.62123(16) 0.58011(15) 0.72327(13) 0.0216(3) Uani 1 1 d . . . . .
C24 C 0.40096(16) 0.39062(16) 1.00835(13) 0.0226(3) Uani 1 1 d . . . . .
H24 H 0.332119 0.315789 1.013476 0.027 Uiso 1 1 calc R . . . .
C20 C 0.62004(17) 0.72682(17) 0.78601(13) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.93503(17) 0.62492(16) 0.27433(14) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.73217(17) 0.28802(17) 0.13414(14) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.647614 0.325792 0.122987 0.033 Uiso 1 1 calc R . . . .
C17 C 0.71214(17) 0.43147(16) 0.55160(14) 0.0253(3) Uani 1 1 d . . . . .
H17 H 0.702002 0.354858 0.584937 0.030 Uiso 1 1 calc R . . . .
C1 C 1.00665(18) 0.74862(17) 0.36755(15) 0.0289(4) Uani 1 1 d . . . . .
H1 H 0.996196 0.760342 0.448848 0.035 Uiso 1 1 calc R . . . .
C25 C 0.3157(2) 0.13694(16) 0.80842(14) 0.0307(4) Uani 1 1 d . . . . .
H25A H 0.225468 0.151626 0.834869 0.037 Uiso 1 1 calc R . . . .
H25B H 0.377187 0.108168 0.870555 0.037 Uiso 1 1 calc R . . . .
C10 C 0.85828(19) 0.09706(17) 0.07801(15) 0.0310(4) Uani 1 1 d . . . . .
H10 H 0.860960 0.004486 0.027960 0.037 Uiso 1 1 calc R . . . .
C12 C 0.97403(18) 0.31301(18) 0.23909(15) 0.0305(4) Uani 1 1 d . . . . .
H12 H 1.055800 0.367667 0.300247 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2841(2) 0.02258(17) 0.68622(15) 0.0337(4) Uani 1 1 d . . . . .
H26A H 0.237740 -0.068158 0.694715 0.040 Uiso 1 1 calc R . . . .
H26B H 0.215160 0.049045 0.627479 0.040 Uiso 1 1 calc R . . . .
C5 C 0.9521(2) 0.61118(18) 0.15564(15) 0.0332(4) Uani 1 1 d . . . . .
H5 H 0.902382 0.528422 0.090680 0.040 Uiso 1 1 calc R . . . .
C9 C 0.73561(19) 0.15223(17) 0.06240(15) 0.0313(4) Uani 1 1 d . . . . .
H9 H 0.653232 0.096937 0.002267 0.038 Uiso 1 1 calc R . . . .
C2 C 1.09377(19) 0.85545(18) 0.34177(16) 0.0354(4) Uani 1 1 d . . . . .
H2 H 1.140986 0.940189 0.405657 0.042 Uiso 1 1 calc R . . . .
C11 C 0.97733(19) 0.17709(18) 0.16682(17) 0.0350(4) Uani 1 1 d . . . . .
H11 H 1.061592 0.138956 0.178408 0.042 Uiso 1 1 calc R . . . .
C3 C 1.1122(2) 0.83937(19) 0.22415(18) 0.0391(4) Uani 1 1 d . . . . .
H3 H 1.173080 0.911436 0.207211 0.047 Uiso 1 1 calc R . . . .
C4 C 1.0404(2) 0.71651(19) 0.13180(17) 0.0394(4) Uani 1 1 d . . . . .
H4 H 1.052092 0.704508 0.050782 0.047 Uiso 1 1 calc R . . . .
C27 C 0.4147(2) -0.0014(2) 0.63473(19) 0.0505(5) Uani 1 1 d . . . . .
H27A H 0.387233 -0.081065 0.558476 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.485474 -0.023779 0.693658 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.456322 0.085166 0.618607 0.076 Uiso 1 1 calc GR . . . .


_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
O1 C23 1.3645(17) . ?
O1 C25 1.4346(18) . ?
N2 C13 1.4078(19) . ?
N2 C7 1.4390(19) . ?
N2 C6 1.4219(19) . ?
N1 C20 1.148(2) . ?
C16 C15 1.405(2) . ?
C16 C19 1.478(2) . ?
C16 C17 1.394(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.378(2) . ?
C13 C18 1.398(2) . ?
C13 C14 1.396(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.457(2) . ?
C21 C19 1.352(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(2) . ?
C7 C8 1.383(2) . ?
C7 C12 1.379(2) . ?
C14 H14 0.9500 . ?
C23 C22 1.409(2) . ?
C23 C24 1.384(2) . ?
C22 C24 1.402(2) 2_667 ?
C19 C20 1.442(2) . ?
C24 H24 0.9500 . ?
C6 C1 1.393(2) . ?
C6 C5 1.397(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C17 H17 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.396(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(2) . ?
C10 C11 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.508(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(2) . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C23 O1 C25 117.82(11) . . ?
C13 N2 C7 118.52(12) . . ?
C13 N2 C6 123.65(13) . . ?
C6 N2 C7 116.55(12) . . ?
C15 C16 C19 121.00(13) . . ?
C17 C16 C15 117.16(13) . . ?
C17 C16 C19 121.75(13) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.42(14) . . ?
C14 C15 H15 119.3 . . ?
C18 C13 N2 120.60(14) . . ?
C14 C13 N2 121.77(13) . . ?
C14 C13 C18 117.62(14) . . ?
C22 C21 H21 115.8 . . ?
C19 C21 H21 115.8 . . ?
C19 C21 C22 128.31(14) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.18(14) . . ?
C17 C18 H18 119.4 . . ?
C8 C7 N2 119.99(14) . . ?
C12 C7 N2 120.04(14) . . ?
C12 C7 C8 119.96(14) . . ?
C15 C14 C13 121.04(14) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O1 C23 C22 116.09(13) . . ?
O1 C23 C24 123.62(13) . . ?
C24 C23 C22 120.27(14) . . ?
C23 C22 C21 118.83(13) . . ?
C24 C22 C21 123.10(14) 2_667 . ?
C24 C22 C23 118.07(13) 2_667 . ?
C21 C19 C16 124.97(14) . . ?
C21 C19 C20 120.42(13) . . ?
C20 C19 C16 114.62(12) . . ?
C23 C24 C22 121.65(14) . 2_667 ?
C23 C24 H24 119.2 . . ?
C22 C24 H24 119.2 2_667 . ?
N1 C20 C19 177.08(16) . . ?
C1 C6 N2 122.76(14) . . ?
C1 C6 C5 118.55(14) . . ?
C5 C6 N2 118.67(14) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.99(15) . . ?
C9 C8 H8 120.0 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.45(14) . . ?
C18 C17 H17 119.3 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.13(15) . . ?
C2 C1 H1 119.9 . . ?
O1 C25 H25A 110.1 . . ?
O1 C25 H25B 110.1 . . ?
O1 C25 C26 108.02(12) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.72(15) . . ?
C11 C10 H10 120.1 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 119.92(15) . . ?
C11 C12 H12 120.0 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 113.99(16) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.70(16) . . ?
C4 C5 H5 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.23(15) . . ?
C10 C9 H9 119.9 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.80(16) . . ?
C3 C2 H2 119.6 . . ?
C10 C11 C12 120.17(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.83(16) . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.97(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane ?Dichloromethane'
####################################################################### 
# 
# 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_p1_0m
_database_code_depnum_ccdc_archive 'CCDC 2047652'
loop_
_audit_author_name
_audit_author_address
'chenfei Zhu' 'Zhejiang University of Technology '
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H54 N4 O6'
_chemical_formula_sum            'C58 H54 N4 O6'
_chemical_formula_weight         903.05
_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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   48.6981(16)
_cell_length_b                   10.7458(4)
_cell_length_c                   18.7001(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.8500(10)
_cell_angle_gamma                90
_cell_volume                     9458.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.032
_cell_measurement_theta_min      2.596
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1549 before and 0.0796 after correction. The Ratio of minimum to maximum transmission is 0.9039. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42749
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6252
_reflns_number_total             9676
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+6.6889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C60 \\sim C30-C62 \\sim C34-C33
 with sigma of 0.02
 C61-C60 \\sim C63-C62
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) H61C(0.5) C59(0.5) H59A(0.5) H59B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C30(H30A,H30B), C62(H62A,H62B), C60(H60A,
 H60B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C53(H53), C23(H23), C44(H44), C28(H28), C57(H57), C19(H19),
 C25(H25), C40(H40), C41(H41), C43(H43), C36(H36), C46(H46), C20(H20), C49(H49),
  C13(H13), C17(H17), C12(H12), C16(H16), C54(H54), C56(H56), C48(H48), C7(H7),
 C10(H10), C2(H2), C9(H9), C5(H5), C4(H4)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C58(H58A,H58B,
 H58C), C35(H35A,H35B,H35C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O3 O 0.46750(3) 0.70028(13) 0.39448(8) 0.0357(3) Uani 1 1 d . . . . .
O1 O 0.63930(3) 1.00707(13) 0.25292(8) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.43657(3) 0.28013(13) 0.52439(8) 0.0391(4) Uani 1 1 d . . . . .
O2 O 0.66766(3) 0.17599(15) 0.11414(8) 0.0482(4) Uani 1 1 d . . . . .
O5 O 0.25936(3) -0.06212(15) 0.67991(9) 0.0477(4) Uani 1 1 d . . . . .
N1 N 0.60758(3) 0.50675(15) 0.24807(9) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.27956(3) 0.41954(17) 0.59523(10) 0.0413(5) Uani 1 1 d . . . . .
O6 O 0.19639(4) 0.78244(19) 0.57870(10) 0.0736(6) Uani 1 1 d . . . . .
C39 C 0.53740(4) 0.42302(18) 0.33484(10) 0.0292(4) Uani 1 1 d . . . . .
C52 C 0.62207(4) 0.41776(18) 0.21490(10) 0.0293(4) Uani 1 1 d . . . . .
C42 C 0.58365(4) 0.47501(19) 0.27409(10) 0.0304(4) Uani 1 1 d . . . . .
C29 C 0.44392(4) 0.38163(19) 0.48902(11) 0.0304(4) Uani 1 1 d . . . . .
C50 C 0.62369(4) 0.68979(19) 0.19196(11) 0.0317(5) Uani 1 1 d . . . . .
H50 H 0.623385 0.642268 0.148926 0.038 Uiso 1 1 calc R . . . .
C37 C 0.51435(4) 0.39927(19) 0.37178(11) 0.0304(4) Uani 1 1 d . . . . .
C47 C 0.63176(4) 0.88444(19) 0.25688(11) 0.0330(5) Uani 1 1 d . . . . .
C53 C 0.60777(4) 0.32413(19) 0.16952(11) 0.0344(5) Uani 1 1 d . . . . .
H53 H 0.587766 0.316891 0.161409 0.041 Uiso 1 1 calc R . . . .
N2 N 0.51074(4) 0.1691(2) 0.40895(14) 0.0618(6) Uani 1 1 d . . . . .
C24 C 0.42660(4) 0.48779(19) 0.48450(10) 0.0298(4) Uani 1 1 d . . . . .
C23 C 0.40061(4) 0.47683(19) 0.50865(10) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.396674 0.394397 0.521461 0.037 Uiso 1 1 calc R . . . .
C44 C 0.55824(4) 0.33446(19) 0.33459(11) 0.0340(5) Uani 1 1 d . . . . .
H44 H 0.556811 0.254700 0.355260 0.041 Uiso 1 1 calc R . . . .
C28 C 0.46671(4) 0.3813(2) 0.45758(11) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.477644 0.307468 0.459736 0.039 Uiso 1 1 calc R . . . .
C57 C 0.65148(4) 0.42678(19) 0.22582(11) 0.0316(5) Uani 1 1 d . . . . .
H57 H 0.661754 0.489456 0.257480 0.038 Uiso 1 1 calc R . . . .
N3 N 0.38604(5) 0.7991(2) 0.50318(12) 0.0555(6) Uani 1 1 d . . . . .
C19 C 0.34238(4) 0.40772(19) 0.51808(11) 0.0322(5) Uani 1 1 d . . . . .
H19 H 0.351274 0.350549 0.492396 0.039 Uiso 1 1 calc R . . . .
C25 C 0.43504(4) 0.59533(19) 0.45325(10) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.424384 0.669693 0.452077 0.038 Uiso 1 1 calc R . . . .
C45 C 0.61642(4) 0.63358(18) 0.25190(11) 0.0300(4) Uani 1 1 d . . . . .
C40 C 0.53972(4) 0.53674(19) 0.30091(11) 0.0325(5) Uani 1 1 d . . . . .
H40 H 0.525506 0.598273 0.298586 0.039 Uiso 1 1 calc R . . . .
C41 C 0.56206(4) 0.56198(19) 0.27075(11) 0.0322(5) Uani 1 1 d . . . . .
H41 H 0.562818 0.639830 0.247258 0.039 Uiso 1 1 calc R . . . .
C43 C 0.58103(4) 0.35942(19) 0.30499(11) 0.0336(5) Uani 1 1 d . . . . .
H43 H 0.594935 0.297047 0.305845 0.040 Uiso 1 1 calc R . . . .
C36 C 0.49741(4) 0.48954(19) 0.38707(10) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.501437 0.570251 0.371677 0.038 Uiso 1 1 calc R . . . .
C18 C 0.35434(4) 0.52579(19) 0.53540(10) 0.0299(4) Uani 1 1 d . . . . .
C46 C 0.61756(4) 0.7052(2) 0.31434(11) 0.0343(5) Uani 1 1 d . . . . .
H46 H 0.613169 0.667790 0.356092 0.041 Uiso 1 1 calc R . . . .
C15 C 0.30434(4) 0.4545(2) 0.57469(11) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.31807(4) 0.3722(2) 0.53728(11) 0.0340(5) Uani 1 1 d . . . . .
H20 H 0.310544 0.291152 0.525022 0.041 Uiso 1 1 calc R . . . .
C49 C 0.63129(4) 0.81333(19) 0.19463(11) 0.0339(5) Uani 1 1 d . . . . .
H49 H 0.636253 0.850282 0.153517 0.041 Uiso 1 1 calc R . . . .
C27 C 0.47409(4) 0.48621(19) 0.42280(10) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.29755(4) 0.2240(2) 0.65550(11) 0.0375(5) Uani 1 1 d . . . . .
H13 H 0.316227 0.257486 0.667765 0.045 Uiso 1 1 calc R . . . .
C17 C 0.34004(4) 0.6082(2) 0.57058(11) 0.0334(5) Uani 1 1 d . . . . .
H17 H 0.347197 0.690173 0.581294 0.040 Uiso 1 1 calc R . . . .
C26 C 0.45838(4) 0.59613(19) 0.42418(10) 0.0301(4) Uani 1 1 d . . . . .
C12 C 0.29321(4) 0.1036(2) 0.67641(11) 0.0379(5) Uani 1 1 d . . . . .
H12 H 0.308900 0.054137 0.701457 0.045 Uiso 1 1 calc R . . . .
C21 C 0.38092(4) 0.56114(19) 0.51645(10) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.26595(4) 0.0554(2) 0.66073(11) 0.0370(5) Uani 1 1 d . . . . .
C16 C 0.31562(4) 0.5732(2) 0.59032(11) 0.0350(5) Uani 1 1 d . . . . .
H16 H 0.306449 0.631158 0.614867 0.042 Uiso 1 1 calc R . . . .
C54 C 0.62219(4) 0.2406(2) 0.13563(11) 0.0369(5) Uani 1 1 d . . . . .
H54 H 0.612072 0.175951 0.105355 0.044 Uiso 1 1 calc R . . . .
C56 C 0.66570(4) 0.3453(2) 0.19097(11) 0.0352(5) Uani 1 1 d . . . . .
H56 H 0.685629 0.353687 0.197908 0.042 Uiso 1 1 calc R . . . .
C55 C 0.65119(4) 0.2512(2) 0.14586(11) 0.0355(5) Uani 1 1 d . . . . .
C48 C 0.62497(4) 0.8299(2) 0.31720(11) 0.0349(5) Uani 1 1 d . . . . .
H48 H 0.625380 0.877613 0.360229 0.042 Uiso 1 1 calc R . . . .
C6 C 0.25792(4) 0.5115(2) 0.59273(12) 0.0374(5) Uani 1 1 d . . . . .
C7 C 0.24981(4) 0.5437(2) 0.65515(12) 0.0398(5) Uani 1 1 d . . . . .
H7 H 0.258517 0.504321 0.700820 0.048 Uiso 1 1 calc R . . . .
C10 C 0.24328(4) 0.1281(2) 0.62356(12) 0.0406(5) Uani 1 1 d . . . . .
H10 H 0.224525 0.095605 0.613055 0.049 Uiso 1 1 calc R . . . .
C2 C 0.22892(4) 0.6335(2) 0.65251(12) 0.0394(5) Uani 1 1 d . . . . .
H2 H 0.223339 0.654715 0.696068 0.047 Uiso 1 1 calc R . . . .
C38 C 0.51189(4) 0.2719(2) 0.39274(13) 0.0397(5) Uani 1 1 d . . . . .
C8 C 0.27504(4) 0.2968(2) 0.61687(11) 0.0354(5) Uani 1 1 d . . . . .
C9 C 0.24774(4) 0.2468(2) 0.60182(12) 0.0408(5) Uani 1 1 d . . . . .
H9 H 0.232007 0.295515 0.576170 0.049 Uiso 1 1 calc R . . . .
C22 C 0.38455(4) 0.6931(2) 0.50849(12) 0.0374(5) Uani 1 1 d . . . . .
C33 C 0.45030(4) 0.81069(19) 0.38664(13) 0.0398(5) Uani 1 1 d D . . . .
H33A H 0.449412 0.841410 0.435906 0.048 Uiso 1 1 calc R . . . .
H33B H 0.430730 0.792170 0.357370 0.048 Uiso 1 1 calc R . . . .
C51 C 0.63938(5) 1.0846(2) 0.31436(14) 0.0477(6) Uani 1 1 d . . . . .
H51A H 0.644254 1.169882 0.303592 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.653441 1.053797 0.358088 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.620499 1.083837 0.323845 0.072 Uiso 1 1 calc GR . . . .
C3 C 0.21654(5) 0.6908(2) 0.58728(13) 0.0479(6) Uani 1 1 d . . . . .
C1 C 0.19063(5) 0.8335(2) 0.64200(14) 0.0494(6) Uani 1 1 d . . . . .
H1A H 0.177250 0.902800 0.627829 0.074 Uiso 1 1 calc GR . . . .
H1B H 0.208321 0.864001 0.675201 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.182289 0.769668 0.667388 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.46351(5) 0.9074(2) 0.34799(16) 0.0561(7) Uani 1 1 d D . . . .
H34A H 0.467307 0.870764 0.302896 0.067 Uiso 1 1 calc R . . . .
H34B H 0.481886 0.934091 0.380934 0.067 Uiso 1 1 calc R . . . .
C14 C 0.28234(5) -0.1384(2) 0.71882(16) 0.0607(7) Uani 1 1 d . . . . .
H14A H 0.295663 -0.151372 0.688148 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.274948 -0.218994 0.729956 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.292173 -0.097363 0.765087 0.091 Uiso 1 1 calc GR . . . .
C5 C 0.24509(6) 0.5693(3) 0.52709(14) 0.0742(10) Uani 1 1 d . . . . .
H5 H 0.250559 0.548051 0.483391 0.089 Uiso 1 1 calc R . . . .
C58 C 0.65381(6) 0.0794(2) 0.06604(15) 0.0628(7) Uani 1 1 d . . . . .
H58A H 0.640406 0.116139 0.022983 0.094 Uiso 1 1 calc GR . . . .
H58B H 0.643495 0.025461 0.092485 0.094 Uiso 1 1 calc GR . . . .
H58C H 0.667991 0.030249 0.049553 0.094 Uiso 1 1 calc GR . . . .
C4 C 0.22439(6) 0.6577(3) 0.52419(14) 0.0893(12) Uani 1 1 d . . . . .
H4 H 0.215459 0.696129 0.478383 0.107 Uiso 1 1 calc R . . . .
C35 C 0.44412(6) 1.0205(3) 0.3266(2) 0.0939(12) Uani 1 1 d . . . . .
H35A H 0.426002 0.994399 0.293519 0.141 Uiso 1 1 calc GR . . . .
H35B H 0.453240 1.081696 0.301395 0.141 Uiso 1 1 calc GR . . . .
H35C H 0.440666 1.057945 0.371334 0.141 Uiso 1 1 calc GR . . . .
C30 C 0.45977(10) 0.1896(5) 0.5562(3) 0.0387(12) Uani 0.5 1 d D U P A 2
H30A H 0.477457 0.234491 0.580471 0.046 Uiso 0.5 1 calc R . P A 2
H30B H 0.463553 0.136276 0.516659 0.046 Uiso 0.5 1 calc R . P A 2
C62 C 0.44994(11) 0.1102(5) 0.6127(4) 0.0432(12) Uani 0.5 1 d D . P A 2
H62A H 0.465810 0.057032 0.639846 0.052 Uiso 0.5 1 calc R . P A 2
H62B H 0.444263 0.165001 0.649060 0.052 Uiso 0.5 1 calc R . P A 2
C60 C 0.43820(13) 0.0676(5) 0.5575(3) 0.0486(14) Uani 0.5 1 d D . P A 1
H60A H 0.446555 -0.013492 0.549249 0.058 Uiso 0.5 1 calc R . P A 1
H60B H 0.417523 0.062795 0.534455 0.058 Uiso 0.5 1 calc R . P A 1
C63 C 0.42541(12) 0.0304(5) 0.5751(4) 0.0566(14) Uani 0.5 1 d D . P A 2
H63A H 0.431068 -0.023791 0.539159 0.085 Uiso 0.5 1 calc GR . P A 2
H63B H 0.409543 0.083273 0.549346 0.085 Uiso 0.5 1 calc GR . P A 2
H63C H 0.419507 -0.020693 0.611902 0.085 Uiso 0.5 1 calc GR . P A 2
C61 C 0.44270(15) 0.0858(7) 0.6409(4) 0.069(2) Uani 0.5 1 d D . P A 1
H61A H 0.434257 0.165051 0.650077 0.104 Uiso 0.5 1 calc GR . P A 1
H61B H 0.463098 0.086567 0.664976 0.104 Uiso 0.5 1 calc GR . P A 1
H61C H 0.433631 0.017450 0.660942 0.104 Uiso 0.5 1 calc GR . P A 1
C59 C 0.45046(11) 0.1657(5) 0.5186(3) 0.0381(12) Uani 0.5 1 d . . P A 1
H59A H 0.471106 0.173749 0.541429 0.046 Uiso 0.5 1 calc R . P A 1
H59B H 0.447680 0.142991 0.465946 0.046 Uiso 0.5 1 calc R . P A 1


_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
O3 C26 1.373(2) . ?
O3 C33 1.438(2) . ?
O1 C47 1.375(2) . ?
O1 C51 1.419(3) . ?
O4 C29 1.370(2) . ?
O4 C30 1.494(5) . ?
O4 C59 1.421(5) . ?
O2 C55 1.376(2) . ?
O2 C58 1.425(3) . ?
O5 C11 1.374(3) . ?
O5 C14 1.427(3) . ?
N1 C52 1.422(2) . ?
N1 C42 1.415(2) . ?
N1 C45 1.426(3) . ?
N4 C15 1.408(3) . ?
N4 C6 1.437(3) . ?
N4 C8 1.413(3) . ?
O6 C3 1.370(3) . ?
O6 C1 1.397(3) . ?
C39 C37 1.483(3) . ?
C39 C44 1.392(3) . ?
C39 C40 1.395(3) . ?
C52 C53 1.384(3) . ?
C52 C57 1.397(3) . ?
C42 C41 1.396(3) . ?
C42 C43 1.390(3) . ?
C29 C24 1.408(3) . ?
C29 C28 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C45 1.396(3) . ?
C50 C49 1.376(3) . ?
C37 C36 1.351(3) . ?
C37 C38 1.437(3) . ?
C47 C49 1.388(3) . ?
C47 C48 1.385(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(3) . ?
N2 C38 1.150(3) . ?
C24 C23 1.453(3) . ?
C24 C25 1.403(3) . ?
C23 H23 0.9500 . ?
C23 C21 1.354(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.379(3) . ?
N3 C22 1.147(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.399(3) . ?
C19 C20 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C45 C46 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(3) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C36 H36 0.9500 . ?
C36 C27 1.458(3) . ?
C18 C17 1.391(3) . ?
C18 C21 1.477(3) . ?
C46 H46 0.9500 . ?
C46 C48 1.385(3) . ?
C15 C20 1.399(3) . ?
C15 C16 1.390(3) . ?
C20 H20 0.9500 . ?
C49 H49 0.9500 . ?
C27 C26 1.411(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(3) . ?
C13 C8 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C21 C22 1.442(3) . ?
C11 C10 1.385(3) . ?
C16 H16 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.381(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.388(3) . ?
C48 H48 0.9500 . ?
C6 C7 1.369(3) . ?
C6 C5 1.375(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.373(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(3) . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C3 C4 1.377(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C62 1.527(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.493(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.530(8) . ?
C60 C59 1.489(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

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
C26 O3 C33 118.27(15) . . ?
C47 O1 C51 117.71(17) . . ?
C29 O4 C30 116.5(2) . . ?
C29 O4 C59 117.7(2) . . ?
C55 O2 C58 117.78(18) . . ?
C11 O5 C14 117.16(17) . . ?
C52 N1 C45 119.18(15) . . ?
C42 N1 C52 122.18(16) . . ?
C42 N1 C45 118.55(16) . . ?
C15 N4 C6 118.71(18) . . ?
C15 N4 C8 122.31(16) . . ?
C8 N4 C6 118.97(16) . . ?
C3 O6 C1 118.46(18) . . ?
C44 C39 C37 121.56(18) . . ?
C44 C39 C40 116.96(17) . . ?
C40 C39 C37 121.45(17) . . ?
C53 C52 N1 121.91(17) . . ?
C53 C52 C57 118.42(18) . . ?
C57 C52 N1 119.63(18) . . ?
C41 C42 N1 120.03(18) . . ?
C43 C42 N1 122.01(18) . . ?
C43 C42 C41 117.94(17) . . ?
O4 C29 C24 116.59(16) . . ?
O4 C29 C28 122.71(18) . . ?
C28 C29 C24 120.69(18) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C45 120.63(19) . . ?
C36 C37 C39 123.45(18) . . ?
C36 C37 C38 121.88(18) . . ?
C38 C37 C39 114.63(17) . . ?
O1 C47 C49 115.46(18) . . ?
O1 C47 C48 124.92(19) . . ?
C48 C47 C49 119.62(19) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.08(19) . . ?
C54 C53 H53 119.5 . . ?
C29 C24 C23 118.12(18) . . ?
C25 C24 C29 117.21(17) . . ?
C25 C24 C23 124.58(18) . . ?
C24 C23 H23 113.7 . . ?
C21 C23 C24 132.6(2) . . ?
C21 C23 H23 113.7 . . ?
C39 C44 H44 119.1 . . ?
C43 C44 C39 121.84(19) . . ?
C43 C44 H44 119.1 . . ?
C29 C28 H28 119.1 . . ?
C29 C28 C27 121.79(19) . . ?
C27 C28 H28 119.1 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.45(19) . . ?
C56 C57 H57 119.8 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.74(18) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.87(19) . . ?
C26 C25 H25 119.1 . . ?
C50 C45 N1 120.57(18) . . ?
C46 C45 N1 121.26(17) . . ?
C46 C45 C50 118.16(19) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.62(18) . . ?
C41 C40 H40 119.2 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.05(19) . . ?
C40 C41 H41 119.5 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.45(18) . . ?
C44 C43 H43 119.8 . . ?
C37 C36 H36 114.0 . . ?
C37 C36 C27 131.99(19) . . ?
C27 C36 H36 114.0 . . ?
C19 C18 C21 121.09(17) . . ?
C17 C18 C19 117.22(18) . . ?
C17 C18 C21 121.70(19) . . ?
C45 C46 H46 119.2 . . ?
C48 C46 C45 121.53(19) . . ?
C48 C46 H46 119.2 . . ?
C20 C15 N4 121.37(19) . . ?
C16 C15 N4 120.50(18) . . ?
C16 C15 C20 118.12(18) . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C50 C49 C47 120.55(19) . . ?
C50 C49 H49 119.7 . . ?
C47 C49 H49 119.7 . . ?
C28 C27 C36 123.90(18) . . ?
C28 C27 C26 117.56(17) . . ?
C26 C27 C36 118.53(18) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C8 121.10(19) . . ?
C8 C13 H13 119.4 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
O3 C26 C25 123.30(18) . . ?
O3 C26 C27 116.21(16) . . ?
C25 C26 C27 120.48(18) . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.82(19) . . ?
C11 C12 H12 120.1 . . ?
C23 C21 C18 122.84(19) . . ?
C23 C21 C22 122.54(18) . . ?
C22 C21 C18 114.60(17) . . ?
O5 C11 C12 124.35(19) . . ?
O5 C11 C10 116.09(18) . . ?
C12 C11 C10 119.6(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.85(19) . . ?
C17 C16 H16 119.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 119.9 . . ?
C57 C56 H56 119.6 . . ?
C57 C56 C55 120.70(18) . . ?
C55 C56 H56 119.6 . . ?
O2 C55 C54 125.5(2) . . ?
O2 C55 C56 115.33(18) . . ?
C54 C55 C56 119.20(19) . . ?
C47 C48 C46 119.49(19) . . ?
C47 C48 H48 120.3 . . ?
C46 C48 H48 120.3 . . ?
C7 C6 N4 121.03(19) . . ?
C7 C6 C5 118.87(19) . . ?
C5 C6 N4 120.10(19) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C2 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C7 C2 H2 120.1 . . ?
C3 C2 C7 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
N2 C38 C37 177.8(2) . . ?
C13 C8 N4 120.95(18) . . ?
C13 C8 C9 118.2(2) . . ?
C9 C8 N4 120.84(19) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N3 C22 C21 176.2(2) . . ?
O3 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
O3 C33 C34 108.06(17) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C3 C4 115.7(2) . . ?
C2 C3 O6 124.7(2) . . ?
C2 C3 C4 119.6(2) . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.3(2) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
O2 C58 H58A 109.5 . . ?
O2 C58 H58B 109.5 . . ?
O2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C30 H30A 110.2 . . ?
O4 C30 H30B 110.2 . . ?
O4 C30 C62 107.5(4) . . ?
H30A C30 H30B 108.5 . . ?
C62 C30 H30A 110.2 . . ?
C62 C30 H30B 110.2 . . ?
C30 C62 H62A 109.6 . . ?
C30 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 C30 110.4(6) . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C59 C60 C61 115.8(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O4 C59 C60 108.5(4) . . ?
O4 C59 H59A 110.0 . . ?
O4 C59 H59B 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane , Dichloromethane'
