# 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 2022

####################################################################### 
# 
# 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_SPA525
_database_code_depnum_ccdc_archive 'CCDC 2115888'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H44 N2 O6'
_chemical_formula_sum            'C64 H44 N2 O6'
_chemical_formula_weight         937.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0040 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0074 0.0043 '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                   11.796(2)
_cell_length_b                   12.213(2)
_cell_length_c                   16.518(3)
_cell_angle_alpha                91.35(3)
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                93.85(3)
_cell_volume                     2367.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    50087
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.610
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23250
_diffrn_reflns_av_unetI/netI     0.2930
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             12050
_reflns_number_gt                2168
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1457P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12050
_refine_ls_number_parameters     650
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.3367
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.3220
_refine_ls_wR_factor_gt          0.2373
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_restrained_S_all      0.704
_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
O1 O 0.5678(3) 0.7672(3) 0.6101(2) 0.1009(13) Uani 1 1 d . U . . .
O2 O 0.5243(4) 0.7754(4) 0.3343(2) 0.1197(16) Uani 1 1 d . U . . .
O3 O 0.2500(4) 1.0095(4) 0.4204(2) 0.1262(17) Uani 1 1 d . U . . .
O4 O 0.7933(3) 0.5831(3) 0.8894(2) 0.1002(13) Uani 1 1 d . U . . .
O5 O 0.8232(4) 0.5287(4) 1.1608(2) 0.1189(16) Uani 1 1 d . U . . .
O6 O 0.9779(4) 0.2163(4) 1.0490(2) 0.1213(16) Uani 1 1 d . U . . .
N1 N 0.3500(4) 0.9257(4) 0.8116(2) 0.0986(16) Uani 1 1 d . U . . .
N2 N 0.8942(4) 0.3539(4) 0.6685(3) 0.0993(15) Uani 1 1 d . U . . .
C1 C 0.4028(6) 0.8549(6) 0.8702(3) 0.0878(17) Uani 1 1 d . U . . .
C2 C 0.3641(6) 0.7481(6) 0.8709(4) 0.105(2) Uani 1 1 d . U . . .
H2 H 0.304266 0.720857 0.833618 0.126 Uiso 1 1 calc R U . . .
C3 C 0.4142(6) 0.6775(6) 0.9283(4) 0.114(2) Uani 1 1 d . U . . .
H3 H 0.389633 0.602630 0.928493 0.137 Uiso 1 1 calc R U . . .
C4 C 0.4990(7) 0.7206(7) 0.9833(4) 0.113(2) Uani 1 1 d . U . . .
H4 H 0.531217 0.675271 1.022745 0.136 Uiso 1 1 calc R U . . .
C5 C 0.5374(7) 0.8284(7) 0.9817(4) 0.120(2) Uani 1 1 d . U . . .
H5 H 0.597990 0.856218 1.018098 0.145 Uiso 1 1 calc R U . . .
C6 C 0.4857(6) 0.8976(6) 0.9252(4) 0.105(2) Uani 1 1 d . U . . .
H6 H 0.508503 0.972871 0.925729 0.126 Uiso 1 1 calc R U . . .
C7 C 0.2889(5) 1.0144(6) 0.8407(3) 0.0902(18) Uani 1 1 d . U . . .
C8 C 0.2143(5) 0.9926(6) 0.9010(3) 0.1021(19) Uani 1 1 d . U . . .
H8 H 0.202442 0.921073 0.919900 0.123 Uiso 1 1 calc R U . . .
C9 C 0.1565(6) 1.0801(7) 0.9336(4) 0.114(2) Uani 1 1 d . U . . .
H9 H 0.104421 1.066697 0.973295 0.136 Uiso 1 1 calc R U . . .
C10 C 0.1772(6) 1.1837(7) 0.9067(4) 0.118(2) Uani 1 1 d . U . . .
H10 H 0.140274 1.241811 0.929019 0.141 Uiso 1 1 calc R U . . .
C11 C 0.2514(6) 1.2047(6) 0.8473(3) 0.103(2) Uani 1 1 d . U . . .
H11 H 0.264440 1.276469 0.828999 0.124 Uiso 1 1 calc R U . . .
C12 C 0.3066(6) 1.1189(6) 0.8148(3) 0.0970(19) Uani 1 1 d . U . . .
H12 H 0.357085 1.133043 0.774258 0.116 Uiso 1 1 calc R U . . .
C13 C 0.3717(5) 0.9110(5) 0.7296(3) 0.0924(18) Uani 1 1 d . U . . .
C14 C 0.4621(5) 0.8498(5) 0.7113(3) 0.0948(18) Uani 1 1 d . U . . .
H14 H 0.508786 0.821573 0.753276 0.114 Uiso 1 1 calc R U . . .
C15 C 0.4833(5) 0.8306(5) 0.6305(3) 0.0904(18) Uani 1 1 d . U . . .
C16 C 0.4159(5) 0.8743(5) 0.5665(3) 0.0874(17) Uani 1 1 d . U . . .
C17 C 0.3277(5) 0.9371(5) 0.5879(3) 0.097(2) Uani 1 1 d . U . . .
H17 H 0.282462 0.968059 0.546371 0.117 Uiso 1 1 calc R U . . .
C18 C 0.3038(5) 0.9557(5) 0.6675(3) 0.0973(19) Uani 1 1 d . U . . .
H18 H 0.243060 0.997715 0.679694 0.117 Uiso 1 1 calc R U . . .
C19 C 0.4426(5) 0.8520(5) 0.4842(3) 0.0924(18) Uani 1 1 d . U . . .
H19 H 0.504285 0.807537 0.481095 0.111 Uiso 1 1 calc R U . . .
C20 C 0.3987(5) 0.8808(5) 0.4104(3) 0.0890(17) Uani 1 1 d . U . . .
C21 C 0.4454(6) 0.8340(5) 0.3356(3) 0.0975(19) Uani 1 1 d . U . . .
C22 C 0.3740(6) 0.8701(5) 0.2649(3) 0.0974(19) Uani 1 1 d . U . . .
C23 C 0.3791(6) 0.8434(6) 0.1833(3) 0.110(2) Uani 1 1 d . U . . .
H23 H 0.431888 0.795448 0.165575 0.132 Uiso 1 1 calc R U . . .
C24 C 0.3027(6) 0.8908(7) 0.1289(4) 0.125(2) Uani 1 1 d . U . . .
H24 H 0.301898 0.872780 0.073168 0.150 Uiso 1 1 calc R U . . .
C25 C 0.2275(6) 0.9643(7) 0.1553(4) 0.127(2) Uani 1 1 d . U . . .
H25 H 0.179972 0.998770 0.117027 0.152 Uiso 1 1 calc R U . . .
C26 C 0.2217(6) 0.9878(6) 0.2377(4) 0.130(2) Uani 1 1 d . U . . .
H26 H 0.168636 1.035009 0.255970 0.156 Uiso 1 1 calc R U . . .
C27 C 0.2953(6) 0.9399(5) 0.2907(3) 0.1004(19) Uani 1 1 d . U . . .
C28 C 0.3073(6) 0.9505(5) 0.3806(3) 0.101(2) Uani 1 1 d . U . . .
C29 C 0.8268(6) 0.4152(6) 0.6104(3) 0.0926(17) Uani 1 1 d . U . . .
C30 C 0.7105(6) 0.4027(6) 0.6085(4) 0.113(2) Uani 1 1 d . U . . .
H30 H 0.674138 0.354409 0.643577 0.135 Uiso 1 1 calc R U . . .
C31 C 0.6463(6) 0.4641(7) 0.5525(4) 0.124(2) Uani 1 1 d . U . . .
H31 H 0.566219 0.457107 0.549994 0.148 Uiso 1 1 calc R U . . .
C32 C 0.7014(7) 0.5347(7) 0.5013(4) 0.126(3) Uani 1 1 d . U . . .
H32 H 0.658843 0.576350 0.464570 0.151 Uiso 1 1 calc R U . . .
C33 C 0.8163(7) 0.5437(6) 0.5044(4) 0.123(2) Uani 1 1 d . U . . .
H33 H 0.852892 0.590092 0.468316 0.147 Uiso 1 1 calc R U . . .
C34 C 0.8817(6) 0.4856(6) 0.5599(4) 0.108(2) Uani 1 1 d . U . . .
H34 H 0.961675 0.494322 0.562683 0.129 Uiso 1 1 calc R U . . .
C35 C 0.9741(7) 0.2870(6) 0.6366(3) 0.105(2) Uani 1 1 d . U . . .
C36 C 1.0867(7) 0.2955(6) 0.6683(4) 0.116(2) Uani 1 1 d . U . . .
H36 H 1.109094 0.343473 0.712755 0.140 Uiso 1 1 calc R U . . .
C37 C 1.1670(7) 0.2328(7) 0.6340(4) 0.141(3) Uani 1 1 d . U . . .
H37 H 1.242961 0.236362 0.656032 0.169 Uiso 1 1 calc R U . . .
C38 C 1.1312(10) 0.1637(7) 0.5652(5) 0.159(4) Uani 1 1 d . U . . .
H38 H 1.184533 0.123581 0.539706 0.191 Uiso 1 1 calc R U . . .
C39 C 1.0207(10) 0.1553(7) 0.5364(5) 0.162(3) Uani 1 1 d . U . . .
H39 H 0.996769 0.107647 0.492051 0.194 Uiso 1 1 calc R U . . .
C40 C 0.9430(7) 0.2170(6) 0.5724(4) 0.126(2) Uani 1 1 d . U . . .
H40 H 0.866365 0.210385 0.551802 0.151 Uiso 1 1 calc R U . . .
C41 C 0.8878(5) 0.3740(5) 0.7517(3) 0.0951(18) Uani 1 1 d . U . . .
C42 C 0.8417(5) 0.4692(5) 0.7790(3) 0.0923(18) Uani 1 1 d . U . . .
H42 H 0.814946 0.519590 0.741199 0.111 Uiso 1 1 calc R U . . .
C43 C 0.8349(5) 0.4900(5) 0.8614(3) 0.0895(17) Uani 1 1 d . U . . .
C44 C 0.8723(5) 0.4135(5) 0.9189(3) 0.0872(17) Uani 1 1 d . U . . .
C45 C 0.9164(5) 0.3201(5) 0.8890(3) 0.0934(19) Uani 1 1 d . U . . .
H45 H 0.942962 0.269037 0.926338 0.112 Uiso 1 1 calc R U . . .
C46 C 0.9237(5) 0.2977(5) 0.8087(3) 0.102(2) Uani 1 1 d . U . . .
H46 H 0.952361 0.231743 0.791396 0.123 Uiso 1 1 calc R U . . .
C47 C 0.8639(5) 0.4407(5) 1.0036(3) 0.0908(18) Uani 1 1 d . U . . .
H47 H 0.831416 0.507797 1.012275 0.109 Uiso 1 1 calc R U . . .
C48 C 0.8930(5) 0.3897(5) 1.0729(3) 0.0886(17) Uani 1 1 d . U . . .
C49 C 0.8675(6) 0.4420(6) 1.1514(4) 0.104(2) Uani 1 1 d . U . . .
C50 C 0.9035(5) 0.3680(6) 1.2166(3) 0.0996(19) Uani 1 1 d . U . . .
C51 C 0.8940(6) 0.3773(6) 1.3001(4) 0.120(2) Uani 1 1 d . U . . .
H51 H 0.862664 0.437773 1.324054 0.144 Uiso 1 1 calc R U . . .
C52 C 0.9337(7) 0.2919(7) 1.3455(4) 0.136(3) Uani 1 1 d . U . . .
H52 H 0.928573 0.296580 1.402007 0.164 Uiso 1 1 calc R U . . .
C53 C 0.9788(7) 0.2029(7) 1.3153(4) 0.137(3) Uani 1 1 d . U . . .
H53 H 1.006343 0.148752 1.349577 0.164 Uiso 1 1 calc R U . . .
C54 C 0.9836(6) 0.1935(6) 1.2293(4) 0.120(2) Uani 1 1 d . U . . .
H54 H 1.010235 0.130894 1.204822 0.144 Uiso 1 1 calc R U . . .
C55 C 0.9485(5) 0.2775(6) 1.1841(3) 0.0953(18) Uani 1 1 d . U . . .
C56 C 0.9435(5) 0.2870(6) 1.0931(4) 0.0996(19) Uani 1 1 d . U . . .
C57 C 0.6400(5) 0.7240(5) 0.6750(4) 0.0957(18) Uani 1 1 d . U . . .
H57A H 0.665424 0.783193 0.714580 0.115 Uiso 1 1 calc R U . . .
H57B H 0.707700 0.696561 0.652498 0.115 Uiso 1 1 calc R U . . .
C58 C 0.5777(6) 0.6321(6) 0.7173(4) 0.0910(17) Uani 1 1 d . U . . .
C59 C 0.4760(6) 0.5778(6) 0.6875(4) 0.1018(19) Uani 1 1 d . U . . .
H59 H 0.441431 0.602865 0.639012 0.122 Uiso 1 1 calc R U . . .
C60 C 0.4217(6) 0.4912(6) 0.7226(4) 0.111(2) Uani 1 1 d . U . . .
H60 H 0.353109 0.457350 0.698599 0.133 Uiso 1 1 calc R U . . .
C61 C 0.4724(6) 0.4541(6) 0.7964(5) 0.113(2) Uani 1 1 d . U . . .
H61 H 0.438564 0.394588 0.823126 0.135 Uiso 1 1 calc R U . . .
C62 C 0.5724(6) 0.5078(6) 0.8277(4) 0.1008(19) Uani 1 1 d . U . . .
H62 H 0.605556 0.482282 0.876498 0.121 Uiso 1 1 calc R U . . .
C63 C 0.6283(6) 0.5958(6) 0.7938(4) 0.0891(16) Uani 1 1 d . U . . .
C64 C 0.7355(5) 0.6527(5) 0.8324(3) 0.0962(18) Uani 1 1 d . U . . .
H64A H 0.786346 0.673657 0.790195 0.115 Uiso 1 1 calc R U . . .
H64B H 0.717277 0.719835 0.860879 0.115 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
O1 C15 1.359(6) . ?
O1 C57 1.452(6) . ?
O2 C21 1.213(7) . ?
O3 C28 1.232(6) . ?
O4 C43 1.353(6) . ?
O4 C64 1.446(6) . ?
O5 C49 1.223(7) . ?
O6 C56 1.225(7) . ?
N1 C13 1.406(6) . ?
N1 C7 1.433(7) . ?
N1 C1 1.447(7) . ?
N2 C41 1.399(6) . ?
N2 C35 1.410(7) . ?
N2 C29 1.455(7) . ?
C1 C2 1.353(8) . ?
C1 C6 1.356(8) . ?
C2 C3 1.421(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.364(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.407(8) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.364(8) . ?
C7 C8 1.394(7) . ?
C8 C9 1.421(8) . ?
C8 H8 0.9400 . ?
C9 C10 1.363(9) . ?
C9 H9 0.9400 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.389(7) . ?
C13 C18 1.400(7) . ?
C14 C15 1.394(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.414(7) . ?
C16 C17 1.394(7) . ?
C16 C19 1.441(7) . ?
C17 C18 1.381(7) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.353(7) . ?
C19 H19 0.9400 . ?
C20 C28 1.482(8) . ?
C20 C21 1.504(8) . ?
C21 C22 1.482(8) . ?
C22 C27 1.384(8) . ?
C22 C23 1.386(7) . ?
C23 C24 1.391(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9400 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9400 . ?
C26 C27 1.358(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.483(8) . ?
C29 C30 1.369(8) . ?
C29 C34 1.376(8) . ?
C30 C31 1.415(9) . ?
C30 H30 0.9400 . ?
C31 C32 1.385(9) . ?
C31 H31 0.9400 . ?
C32 C33 1.349(9) . ?
C32 H32 0.9400 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 C40 1.360(9) . ?
C35 C36 1.389(9) . ?
C36 C37 1.399(8) . ?
C36 H36 0.9400 . ?
C37 C38 1.422(12) . ?
C37 H37 0.9400 . ?
C38 C39 1.351(12) . ?
C38 H38 0.9400 . ?
C39 C40 1.383(10) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C42 1.394(7) . ?
C41 C46 1.404(7) . ?
C42 C43 1.388(7) . ?
C42 H42 0.9400 . ?
C43 C44 1.417(7) . ?
C44 C45 1.381(7) . ?
C44 C47 1.442(7) . ?
C45 C46 1.358(7) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.350(7) . ?
C47 H47 0.9400 . ?
C48 C56 1.460(8) . ?
C48 C49 1.491(8) . ?
C49 C50 1.479(8) . ?
C50 C55 1.373(8) . ?
C50 C51 1.393(8) . ?
C51 C52 1.387(9) . ?
C51 H51 0.9400 . ?
C52 C53 1.342(9) . ?
C52 H52 0.9400 . ?
C53 C54 1.429(8) . ?
C53 H53 0.9400 . ?
C54 C55 1.352(8) . ?
C54 H54 0.9400 . ?
C55 C56 1.507(8) . ?
C57 C58 1.513(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.383(8) . ?
C58 C63 1.450(8) . ?
C59 C60 1.362(8) . ?
C59 H59 0.9400 . ?
C60 C61 1.417(9) . ?
C60 H60 0.9400 . ?
C61 C62 1.371(8) . ?
C61 H61 0.9400 . ?
C62 C63 1.374(8) . ?
C62 H62 0.9400 . ?
C63 C64 1.495(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 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
C15 O1 C57 118.3(4) . . ?
C43 O4 C64 119.1(4) . . ?
C13 N1 C7 123.1(5) . . ?
C13 N1 C1 117.9(5) . . ?
C7 N1 C1 118.7(4) . . ?
C41 N2 C35 123.3(5) . . ?
C41 N2 C29 119.5(5) . . ?
C35 N2 C29 116.7(5) . . ?
C2 C1 C6 121.5(6) . . ?
C2 C1 N1 118.8(6) . . ?
C6 C1 N1 119.6(6) . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.5(7) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C12 C7 C8 119.8(6) . . ?
C12 C7 N1 122.1(6) . . ?
C8 C7 N1 118.0(6) . . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.3(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 121.2(6) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C18 120.4(5) . . ?
C14 C13 N1 118.4(5) . . ?
C18 C13 N1 121.3(5) . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O1 C15 C14 121.4(5) . . ?
O1 C15 C16 117.4(5) . . ?
C14 C15 C16 121.2(5) . . ?
C17 C16 C15 117.1(5) . . ?
C17 C16 C19 124.5(5) . . ?
C15 C16 C19 118.5(5) . . ?
C18 C17 C16 122.8(5) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C13 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
C20 C19 C16 134.2(6) . . ?
C20 C19 H19 112.9 . . ?
C16 C19 H19 112.9 . . ?
C19 C20 C28 135.4(5) . . ?
C19 C20 C21 118.9(5) . . ?
C28 C20 C21 105.7(5) . . ?
O2 C21 C22 127.0(6) . . ?
O2 C21 C20 126.1(6) . . ?
C22 C21 C20 106.9(5) . . ?
C27 C22 C23 121.2(6) . . ?
C27 C22 C21 110.0(5) . . ?
C23 C22 C21 128.8(6) . . ?
C22 C23 C24 117.0(7) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.9(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.6(7) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C26 C27 C22 122.1(6) . . ?
C26 C27 C28 128.7(6) . . ?
C22 C27 C28 109.2(5) . . ?
O3 C28 C20 128.3(5) . . ?
O3 C28 C27 123.7(6) . . ?
C20 C28 C27 108.0(5) . . ?
C30 C29 C34 121.8(6) . . ?
C30 C29 N2 119.1(6) . . ?
C34 C29 N2 119.1(6) . . ?
C29 C30 C31 118.3(7) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C32 C31 C30 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.4(8) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 118.6(7) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C40 C35 C36 119.2(7) . . ?
C40 C35 N2 120.5(7) . . ?
C36 C35 N2 120.2(6) . . ?
C35 C36 C37 120.1(7) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 118.5(8) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 120.2(8) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.8(9) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 122.0(9) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 N2 120.0(5) . . ?
C42 C41 C46 119.0(5) . . ?
N2 C41 C46 120.9(6) . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
O4 C43 C42 121.6(5) . . ?
O4 C43 C44 118.0(5) . . ?
C42 C43 C44 120.4(5) . . ?
C45 C44 C43 117.0(5) . . ?
C45 C44 C47 125.5(5) . . ?
C43 C44 C47 117.5(5) . . ?
C46 C45 C44 123.8(5) . . ?
C46 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
C45 C46 C41 119.3(6) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
C48 C47 C44 133.3(6) . . ?
C48 C47 H47 113.4 . . ?
C44 C47 H47 113.4 . . ?
C47 C48 C56 135.3(5) . . ?
C47 C48 C49 118.2(5) . . ?
C56 C48 C49 106.4(5) . . ?
O5 C49 C50 126.0(6) . . ?
O5 C49 C48 126.9(6) . . ?
C50 C49 C48 107.1(6) . . ?
C55 C50 C51 120.1(6) . . ?
C55 C50 C49 110.2(6) . . ?
C51 C50 C49 129.7(6) . . ?
C52 C51 C50 115.9(7) . . ?
C52 C51 H51 122.0 . . ?
C50 C51 H51 122.0 . . ?
C53 C52 C51 125.2(7) . . ?
C53 C52 H52 117.4 . . ?
C51 C52 H52 117.4 . . ?
C52 C53 C54 117.7(7) . . ?
C52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
C55 C54 C53 118.0(7) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C50 123.0(6) . . ?
C54 C55 C56 128.3(6) . . ?
C50 C55 C56 108.6(6) . . ?
O6 C56 C48 130.4(5) . . ?
O6 C56 C55 121.9(6) . . ?
C48 C56 C55 107.7(5) . . ?
O1 C57 C58 111.5(5) . . ?
O1 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
O1 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C63 116.9(7) . . ?
C59 C58 C57 124.7(6) . . ?
C63 C58 C57 118.4(6) . . ?
C60 C59 C58 125.6(8) . . ?
C60 C59 H59 117.2 . . ?
C58 C59 H59 117.2 . . ?
C59 C60 C61 117.6(8) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 H60 121.2 . . ?
C62 C61 C60 117.8(7) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C61 C62 C63 125.7(7) . . ?
C61 C62 H62 117.2 . . ?
C63 C62 H62 117.2 . . ?
C62 C63 C58 116.4(7) . . ?
C62 C63 C64 122.9(6) . . ?
C58 C63 C64 120.7(6) . . ?
O4 C64 C63 111.5(5) . . ?
O4 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
O4 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?

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
C13 N1 C1 C2 -71.8(8) . . . . ?
C7 N1 C1 C2 114.8(6) . . . . ?
C13 N1 C1 C6 111.4(6) . . . . ?
C7 N1 C1 C6 -62.0(8) . . . . ?
C6 C1 C2 C3 -2.7(10) . . . . ?
N1 C1 C2 C3 -179.5(5) . . . . ?
C1 C2 C3 C4 1.8(10) . . . . ?
C2 C3 C4 C5 -2.0(10) . . . . ?
C3 C4 C5 C6 3.0(11) . . . . ?
C2 C1 C6 C5 3.6(10) . . . . ?
N1 C1 C6 C5 -179.6(5) . . . . ?
C4 C5 C6 C1 -3.7(10) . . . . ?
C13 N1 C7 C12 -42.2(9) . . . . ?
C1 N1 C7 C12 130.8(6) . . . . ?
C13 N1 C7 C8 141.7(6) . . . . ?
C1 N1 C7 C8 -45.2(8) . . . . ?
C12 C7 C8 C9 1.0(9) . . . . ?
N1 C7 C8 C9 177.2(5) . . . . ?
C7 C8 C9 C10 -1.6(10) . . . . ?
C8 C9 C10 C11 1.4(10) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C8 C7 C12 C11 -0.2(9) . . . . ?
N1 C7 C12 C11 -176.2(5) . . . . ?
C10 C11 C12 C7 -0.1(9) . . . . ?
C7 N1 C13 C14 157.6(6) . . . . ?
C1 N1 C13 C14 -15.4(9) . . . . ?
C7 N1 C13 C18 -22.9(9) . . . . ?
C1 N1 C13 C18 164.1(6) . . . . ?
C18 C13 C14 C15 -1.7(10) . . . . ?
N1 C13 C14 C15 177.8(6) . . . . ?
C57 O1 C15 C14 -3.1(9) . . . . ?
C57 O1 C15 C16 178.3(5) . . . . ?
C13 C14 C15 O1 -177.1(6) . . . . ?
C13 C14 C15 C16 1.4(10) . . . . ?
O1 C15 C16 C17 178.5(5) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
O1 C15 C16 C19 -1.8(9) . . . . ?
C14 C15 C16 C19 179.6(6) . . . . ?
C15 C16 C17 C18 -1.1(10) . . . . ?
C19 C16 C17 C18 179.3(6) . . . . ?
C16 C17 C18 C13 0.8(10) . . . . ?
C14 C13 C18 C17 0.6(10) . . . . ?
N1 C13 C18 C17 -178.9(6) . . . . ?
C17 C16 C19 C20 0.7(11) . . . . ?
C15 C16 C19 C20 -179.0(7) . . . . ?
C16 C19 C20 C28 2.6(13) . . . . ?
C16 C19 C20 C21 -175.7(6) . . . . ?
C19 C20 C21 O2 -3.8(11) . . . . ?
C28 C20 C21 O2 177.4(7) . . . . ?
C19 C20 C21 C22 174.2(6) . . . . ?
C28 C20 C21 C22 -4.5(7) . . . . ?
O2 C21 C22 C27 -177.7(7) . . . . ?
C20 C21 C22 C27 4.2(8) . . . . ?
O2 C21 C22 C23 1.9(12) . . . . ?
C20 C21 C22 C23 -176.2(7) . . . . ?
C27 C22 C23 C24 0.7(10) . . . . ?
C21 C22 C23 C24 -178.8(7) . . . . ?
C22 C23 C24 C25 2.1(11) . . . . ?
C23 C24 C25 C26 -3.9(12) . . . . ?
C24 C25 C26 C27 2.8(12) . . . . ?
C25 C26 C27 C22 0.0(11) . . . . ?
C25 C26 C27 C28 -180.0(7) . . . . ?
C23 C22 C27 C26 -1.8(11) . . . . ?
C21 C22 C27 C26 177.8(7) . . . . ?
C23 C22 C27 C28 178.2(6) . . . . ?
C21 C22 C27 C28 -2.2(8) . . . . ?
C19 C20 C28 O3 5.9(13) . . . . ?
C21 C20 C28 O3 -175.7(7) . . . . ?
C19 C20 C28 C27 -175.1(7) . . . . ?
C21 C20 C28 C27 3.3(7) . . . . ?
C26 C27 C28 O3 -1.8(12) . . . . ?
C22 C27 C28 O3 178.2(7) . . . . ?
C26 C27 C28 C20 179.2(7) . . . . ?
C22 C27 C28 C20 -0.7(8) . . . . ?
C41 N2 C29 C30 -63.7(8) . . . . ?
C35 N2 C29 C30 124.3(7) . . . . ?
C41 N2 C29 C34 115.2(7) . . . . ?
C35 N2 C29 C34 -56.8(8) . . . . ?
C34 C29 C30 C31 0.2(10) . . . . ?
N2 C29 C30 C31 179.1(6) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C30 C31 C32 C33 0.8(11) . . . . ?
C31 C32 C33 C34 -1.9(11) . . . . ?
C30 C29 C34 C33 -1.2(10) . . . . ?
N2 C29 C34 C33 179.9(6) . . . . ?
C32 C33 C34 C29 2.1(11) . . . . ?
C41 N2 C35 C40 139.6(6) . . . . ?
C29 N2 C35 C40 -48.7(9) . . . . ?
C41 N2 C35 C36 -43.2(9) . . . . ?
C29 N2 C35 C36 128.5(7) . . . . ?
C40 C35 C36 C37 0.2(10) . . . . ?
N2 C35 C36 C37 -177.0(6) . . . . ?
C35 C36 C37 C38 1.9(10) . . . . ?
C36 C37 C38 C39 -3.1(12) . . . . ?
C37 C38 C39 C40 2.1(14) . . . . ?
C36 C35 C40 C39 -1.3(11) . . . . ?
N2 C35 C40 C39 175.9(6) . . . . ?
C38 C39 C40 C35 0.1(13) . . . . ?
C35 N2 C41 C42 155.1(6) . . . . ?
C29 N2 C41 C42 -16.3(9) . . . . ?
C35 N2 C41 C46 -27.1(10) . . . . ?
C29 N2 C41 C46 161.4(6) . . . . ?
N2 C41 C42 C43 -180.0(6) . . . . ?
C46 C41 C42 C43 2.2(10) . . . . ?
C64 O4 C43 C42 11.5(9) . . . . ?
C64 O4 C43 C44 -168.7(5) . . . . ?
C41 C42 C43 O4 178.2(6) . . . . ?
C41 C42 C43 C44 -1.6(9) . . . . ?
O4 C43 C44 C45 -178.8(6) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
O4 C43 C44 C47 -0.3(9) . . . . ?
C42 C43 C44 C47 179.4(6) . . . . ?
C43 C44 C45 C46 -1.2(10) . . . . ?
C47 C44 C45 C46 -179.5(6) . . . . ?
C44 C45 C46 C41 1.9(10) . . . . ?
C42 C41 C46 C45 -2.4(10) . . . . ?
N2 C41 C46 C45 179.9(6) . . . . ?
C45 C44 C47 C48 0.0(11) . . . . ?
C43 C44 C47 C48 -178.3(7) . . . . ?
C44 C47 C48 C56 -0.6(13) . . . . ?
C44 C47 C48 C49 -178.0(6) . . . . ?
C47 C48 C49 O5 -0.8(11) . . . . ?
C56 C48 C49 O5 -178.9(7) . . . . ?
C47 C48 C49 C50 177.9(6) . . . . ?
C56 C48 C49 C50 -0.2(7) . . . . ?
O5 C49 C50 C55 179.1(7) . . . . ?
C48 C49 C50 C55 0.4(8) . . . . ?
O5 C49 C50 C51 1.5(13) . . . . ?
C48 C49 C50 C51 -177.2(7) . . . . ?
C55 C50 C51 C52 0.9(11) . . . . ?
C49 C50 C51 C52 178.3(7) . . . . ?
C50 C51 C52 C53 -0.4(13) . . . . ?
C51 C52 C53 C54 -1.9(14) . . . . ?
C52 C53 C54 C55 3.7(12) . . . . ?
C53 C54 C55 C50 -3.4(11) . . . . ?
C53 C54 C55 C56 -179.1(7) . . . . ?
C51 C50 C55 C54 1.1(11) . . . . ?
C49 C50 C55 C54 -176.8(6) . . . . ?
C51 C50 C55 C56 177.5(6) . . . . ?
C49 C50 C55 C56 -0.4(8) . . . . ?
C47 C48 C56 O6 2.3(14) . . . . ?
C49 C48 C56 O6 179.9(7) . . . . ?
C47 C48 C56 C55 -177.6(7) . . . . ?
C49 C48 C56 C55 0.0(7) . . . . ?
C54 C55 C56 O6 -3.5(11) . . . . ?
C50 C55 C56 O6 -179.7(7) . . . . ?
C54 C55 C56 C48 176.5(7) . . . . ?
C50 C55 C56 C48 0.3(8) . . . . ?
C15 O1 C57 C58 73.3(7) . . . . ?
O1 C57 C58 C59 14.3(8) . . . . ?
O1 C57 C58 C63 -167.1(5) . . . . ?
C63 C58 C59 C60 -2.3(9) . . . . ?
C57 C58 C59 C60 176.4(6) . . . . ?
C58 C59 C60 C61 1.0(10) . . . . ?
C59 C60 C61 C62 0.1(9) . . . . ?
C60 C61 C62 C63 0.4(10) . . . . ?
C61 C62 C63 C58 -1.7(9) . . . . ?
C61 C62 C63 C64 178.2(6) . . . . ?
C59 C58 C63 C62 2.5(7) . . . . ?
C57 C58 C63 C62 -176.2(5) . . . . ?
C59 C58 C63 C64 -177.4(5) . . . . ?
C57 C58 C63 C64 3.9(8) . . . . ?
C43 O4 C64 C63 64.6(7) . . . . ?
C62 C63 C64 O4 21.2(8) . . . . ?
C58 C63 C64 O4 -158.9(5) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.071

