# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1997584'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 N2 O2'
_chemical_formula_sum            'C16 H20 N2 O2'
_chemical_formula_weight         272.34
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.863(4)
_cell_length_b                   7.173(2)
_cell_length_c                   16.464(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1519.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1758 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.8208. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                983
_reflns_number_total             1877
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.024
_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)+(0.0653P)²+0.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C3(0.5) H3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.10070(12) 0.7500 0.11966(9) 0.0647(5) Uani 1 2 d S T P A .
O2 O 0.14748(14) 0.7500 0.25109(10) 0.0937(8) Uani 1 2 d S T P . .
N1 N 0.26881(14) 0.7500 0.14734(11) 0.0599(6) Uani 1 2 d S T P . .
N2 N 0.34682(17) 0.7500 0.02124(12) 0.0865(8) Uani 1 2 d S T P . .
C1 C 0.1728(2) 0.7500 0.18151(17) 0.0685(8) Uani 1 2 d S T P . .
C2 C 0.26402(18) 0.7500 0.06209(13) 0.0571(6) Uani 1 2 d S T P A .
C3 C 0.3476(3) 0.6921(7) -0.0675(2) 0.075(2) Uani 0.5 1 d . . . A -1
H3 H 0.2810 0.6352 -0.0823 0.090 Uiso 0.5 1 calc R . . A -1
C4 C 0.4360(4) 0.5618(9) -0.0875(4) 0.109(2) Uani 0.5 1 d . . . A -1
H4A H 0.5005 0.6170 -0.0707 0.164 Uiso 0.5 1 calc GR . . A -1
H4B H 0.4376 0.5397 -0.1450 0.164 Uiso 0.5 1 calc GR . . A -1
H4C H 0.4261 0.4457 -0.0595 0.164 Uiso 0.5 1 calc GR . . A -1
C5 C 0.15091(17) 0.7500 0.04481(13) 0.0536(6) Uani 1 2 d S T P . .
C6 C 0.09710(18) 0.7500 -0.02351(15) 0.0581(7) Uani 1 2 d S T P A .
H6 H 0.1374 0.7500 -0.0704 0.070 Uiso 1 2 calc RS T P . .
C7 C -0.01474(19) 0.7500 -0.03775(14) 0.0557(6) Uani 1 2 d S T P . .
C8 C -0.08913(19) 0.7500 0.02390(16) 0.0682(7) Uani 1 2 d S T P A .
H8 H -0.0680 0.7500 0.0779 0.082 Uiso 1 2 calc RS T P . .
C9 C -0.1934(2) 0.7500 0.00558(19) 0.0778(8) Uani 1 2 d S T P . .
H9 H -0.2419 0.7500 0.0474 0.093 Uiso 1 2 calc RS T P A .
C10 C -0.2264(2) 0.7500 -0.0727(2) 0.0820(9) Uani 1 2 d S T P A .
H10 H -0.2971 0.7500 -0.0845 0.098 Uiso 1 2 calc RS T P . .
C11 C -0.1555(2) 0.7500 -0.1333(2) 0.0891(9) Uani 1 2 d S T P . .
H11 H -0.1779 0.7500 -0.1870 0.107 Uiso 1 2 calc RS T P A .
C12 C -0.0509(2) 0.7500 -0.11680(16) 0.0729(8) Uani 1 2 d S T P A .
H12 H -0.0036 0.7500 -0.1595 0.087 Uiso 1 2 calc RS T P . .
C13 C 0.36670(18) 0.7500 0.19447(15) 0.0664(7) Uani 1 2 d S T P . .
H13 H 0.4241 0.7500 0.1553 0.080 Uiso 1 2 calc RS T P . .
C14 C 0.37664(16) 0.5751(3) 0.24476(12) 0.0918(8) Uani 1 1 d . . . . .
H14A H 0.3224 0.5722 0.2848 0.138 Uiso 1 1 calc GR . . . .
H14B H 0.4431 0.5738 0.2713 0.138 Uiso 1 1 calc GR . . . .
H14C H 0.3707 0.4679 0.2101 0.138 Uiso 1 1 calc GR . . . .
C15 C 0.3589(6) 0.8784(11) -0.1077(4) 0.129(2) Uani 0.5 1 d . . . A -1
H15A H 0.3016 0.9567 -0.0926 0.194 Uiso 0.5 1 calc GR . . A -1
H15B H 0.3596 0.8624 -0.1656 0.194 Uiso 0.5 1 calc GR . . A -1
H15C H 0.4228 0.9353 -0.0906 0.194 Uiso 0.5 1 calc GR . . 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
O1 C1 1.378(3) . ?
O1 C5 1.391(3) . ?
O2 C1 1.191(3) . ?
N1 C1 1.357(3) . ?
N1 C2 1.405(3) . ?
N1 C13 1.479(3) . ?
N2 C2 1.260(3) . ?
N2 C3 1.519(5) . ?
C2 C5 1.482(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.508(7) . ?
C3 C15 1.498(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.321(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.458(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.509(2) 7_575 ?
C13 C14 1.509(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C5 110.00(18) . . ?
C1 N1 C2 112.0(2) . . ?
C1 N1 C13 123.9(2) . . ?
C2 N1 C13 124.16(19) . . ?
C2 N2 C3 121.3(2) . . ?
O2 C1 O1 121.8(2) . . ?
O2 C1 N1 130.4(2) . . ?
N1 C1 O1 107.8(2) . . ?
N1 C2 C5 103.58(18) . . ?
N2 C2 N1 119.8(2) . . ?
N2 C2 C5 136.7(2) . . ?
N2 C3 H3 110.3 . . ?
C4 C3 N2 112.6(3) . . ?
C4 C3 H3 110.3 . . ?
C15 C3 N2 100.5(3) . . ?
C15 C3 H3 110.3 . . ?
C15 C3 C4 112.5(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C2 106.59(18) . . ?
C6 C5 O1 120.7(2) . . ?
C6 C5 C2 132.7(2) . . ?
C5 C6 H6 114.6 . . ?
C5 C6 C7 130.9(2) . . ?
C7 C6 H6 114.6 . . ?
C8 C7 C6 124.0(2) . . ?
C12 C7 C6 118.9(2) . . ?
C12 C7 C8 117.0(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
N1 C13 H13 107.3 . . ?
N1 C13 C14 111.11(13) . 7_575 ?
N1 C13 C14 111.11(13) . . ?
C14 C13 H13 107.3 7_575 . ?
C14 C13 H13 107.3 . . ?
C14 C13 C14 112.5(2) 7_575 . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
O1 C5 C6 C7 0.0 . . . . ?
N1 C2 C5 O1 0.0 . . . . ?
N1 C2 C5 C6 180.0 . . . . ?
N2 C2 C5 O1 180.0 . . . . ?
N2 C2 C5 C6 0.0 . . . . ?
C1 O1 C5 C2 0.0 . . . . ?
C1 O1 C5 C6 180.0 . . . . ?
C1 N1 C2 N2 180.0 . . . . ?
C1 N1 C2 C5 0.0 . . . . ?
C1 N1 C13 C14 63.05(16) . . . . ?
C1 N1 C13 C14 -63.05(16) . . . 7_575 ?
C2 N1 C1 O1 0.000(0) . . . . ?
C2 N1 C1 O2 180.000(0) . . . . ?
C2 N1 C13 C14 116.95(16) . . . 7_575 ?
C2 N1 C13 C14 -116.95(16) . . . . ?
C2 N2 C3 C4 -134.6(4) . . . . ?
C2 N2 C3 C15 105.4(4) . . . . ?
C2 C5 C6 C7 180.0 . . . . ?
C3 N2 C2 N1 161.3(2) . . . . ?
C3 N2 C2 C5 -18.7(2) . . . . ?
C5 O1 C1 O2 180.000(0) . . . . ?
C5 O1 C1 N1 0.000(0) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C12 180.000(0) . . . . ?
C6 C7 C8 C9 180.0 . . . . ?
C6 C7 C12 C11 180.000(0) . . . . ?
C7 C8 C9 C10 0.000(0) . . . . ?
C8 C7 C12 C11 0.000(0) . . . . ?
C8 C9 C10 C11 0.000(0) . . . . ?
C9 C10 C11 C12 0.000(0) . . . . ?
C10 C11 C12 C7 0.000(0) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 N1 C1 O1 180.0 . . . . ?
C13 N1 C1 O2 0.000(0) . . . . ?
C13 N1 C2 N2 0.000(0) . . . . ?
C13 N1 C2 C5 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1997585'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 N2 O2'
_chemical_formula_weight         352.46

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P4(2)bc '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   20.029(3)
_cell_length_b                   20.029(3)
_cell_length_c                   9.929(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3983.3(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1754
_cell_measurement_theta_min      2.2737
_cell_measurement_theta_max      19.1041

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25427
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.58
_reflns_number_total             4571
_reflns_number_gt                2273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_number_reflns         4571
_refine_ls_number_parameters     235
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.20541(12) 0.35970(11) 0.2409(3) 0.0641(8) Uani 1 1 d . . .
N1 N 0.31339(13) 0.38302(11) 0.1663(3) 0.0597(7) Uani 1 1 d . . .
C17 C 0.37809(14) 0.36201(15) 0.1085(3) 0.0559(8) Uani 1 1 d . . .
H17A H 0.3806 0.3132 0.1128 0.067 Uiso 1 1 calc R . .
O2 O 0.19566(10) 0.25078(9) 0.1997(3) 0.0719(7) Uani 1 1 d . . .
O1 O 0.11376(13) 0.30027(12) 0.3167(4) 0.0980(10) Uani 1 1 d . . .
C10 C 0.26510(15) 0.34203(15) 0.1741(3) 0.0574(8) Uani 1 1 d . . .
C1 C 0.26959(15) 0.16228(15) 0.0107(3) 0.0593(8) Uani 1 1 d . . .
C6 C 0.30194(17) 0.13531(19) -0.0987(4) 0.0824(11) Uani 1 1 d . . .
H6A H 0.3302 0.1620 -0.1499 0.099 Uiso 1 1 calc R . .
C11 C 0.18917(15) 0.42653(15) 0.2927(4) 0.0598(8) Uani 1 1 d . . .
H11A H 0.2257 0.4565 0.2671 0.072 Uiso 1 1 calc R . .
C2 C 0.2270(2) 0.12099(16) 0.0834(4) 0.0753(11) Uani 1 1 d . . .
H2A H 0.2036 0.1379 0.1568 0.090 Uiso 1 1 calc R . .
C12 C 0.12549(18) 0.45274(17) 0.2270(4) 0.0753(10) Uani 1 1 d . . .
H12A H 0.1323 0.4561 0.1305 0.090 Uiso 1 1 calc R . .
H12B H 0.0895 0.4213 0.2427 0.090 Uiso 1 1 calc R . .
C18 C 0.43439(17) 0.39036(18) 0.1921(4) 0.0724(10) Uani 1 1 d . . .
H18A H 0.4302 0.3751 0.2845 0.087 Uiso 1 1 calc R . .
H18B H 0.4319 0.4387 0.1919 0.087 Uiso 1 1 calc R . .
C13 C 0.1058(2) 0.52048(18) 0.2818(5) 0.0884(12) Uani 1 1 d . . .
H13A H 0.1390 0.5534 0.2561 0.106 Uiso 1 1 calc R . .
H13B H 0.0633 0.5338 0.2436 0.106 Uiso 1 1 calc R . .
C7 C 0.28405(16) 0.23237(15) 0.0453(3) 0.0597(8) Uani 1 1 d . . .
H7A H 0.3195 0.2517 -0.0010 0.072 Uiso 1 1 calc R . .
C8 C 0.25333(15) 0.27172(14) 0.1336(3) 0.0595(8) Uani 1 1 d . . .
C15 C 0.1634(2) 0.4948(2) 0.4981(4) 0.0897(13) Uani 1 1 d . . .
H15A H 0.1569 0.4920 0.5948 0.108 Uiso 1 1 calc R . .
H15B H 0.1985 0.5271 0.4810 0.108 Uiso 1 1 calc R . .
C9 C 0.16574(18) 0.30525(15) 0.2594(4) 0.0719(10) Uani 1 1 d . . .
C5 C 0.2929(2) 0.0689(2) -0.1337(5) 0.0962(14) Uani 1 1 d . . .
H5A H 0.3153 0.0514 -0.2077 0.115 Uiso 1 1 calc R . .
C20 C 0.50917(18) 0.3878(2) -0.0095(4) 0.0849(12) Uani 1 1 d . . .
H20A H 0.5509 0.3702 -0.0440 0.102 Uiso 1 1 calc R . .
H20B H 0.5109 0.4361 -0.0159 0.102 Uiso 1 1 calc R . .
C19 C 0.50161(17) 0.3680(2) 0.1349(4) 0.0827(11) Uani 1 1 d . . .
H19A H 0.5374 0.3879 0.1873 0.099 Uiso 1 1 calc R . .
H19B H 0.5054 0.3199 0.1426 0.099 Uiso 1 1 calc R . .
C22 C 0.38364(16) 0.38273(17) -0.0367(4) 0.0666(9) Uani 1 1 d . . .
H22A H 0.3786 0.4308 -0.0437 0.080 Uiso 1 1 calc R . .
H22B H 0.3482 0.3620 -0.0884 0.080 Uiso 1 1 calc R . .
C16 C 0.18482(17) 0.42652(17) 0.4442(4) 0.0717(10) Uani 1 1 d . . .
H16A H 0.2280 0.4149 0.4817 0.086 Uiso 1 1 calc R . .
H16B H 0.1529 0.3930 0.4729 0.086 Uiso 1 1 calc R . .
C3 C 0.21928(19) 0.05509(17) 0.0472(4) 0.0823(11) Uani 1 1 d . . .
H3A H 0.1914 0.0277 0.0976 0.099 Uiso 1 1 calc R . .
C14 C 0.1003(2) 0.51796(19) 0.4334(5) 0.0902(14) Uani 1 1 d . . .
H14A H 0.0893 0.5621 0.4670 0.108 Uiso 1 1 calc R . .
H14B H 0.0643 0.4880 0.4583 0.108 Uiso 1 1 calc R . .
C4 C 0.2518(2) 0.02965(19) -0.0609(5) 0.0843(12) Uani 1 1 d . . .
H4A H 0.2458 -0.0148 -0.0849 0.101 Uiso 1 1 calc R . .
C21 C 0.45177(17) 0.36184(19) -0.0949(4) 0.0770(10) Uani 1 1 d . . .
H21A H 0.4541 0.3135 -0.0994 0.092 Uiso 1 1 calc R . .
H21B H 0.4560 0.3791 -0.1858 0.092 Uiso 1 1 calc R . .


_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
N2 C9 1.362(4) . ?
N2 C10 1.413(4) . ?
N2 C11 1.470(4) . ?
N1 C10 1.271(4) . ?
N1 C17 1.478(4) . ?
C17 C22 1.505(5) . ?
C17 C18 1.511(5) . ?
O2 C9 1.379(4) . ?
O2 C8 1.393(3) . ?
O1 C9 1.190(4) . ?
C10 C8 1.483(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.391(5) . ?
C1 C7 1.474(4) . ?
C6 C5 1.386(5) . ?
C11 C16 1.507(5) . ?
C11 C12 1.526(5) . ?
C2 C3 1.377(5) . ?
C12 C13 1.514(5) . ?
C18 C19 1.529(5) . ?
C13 C14 1.510(6) . ?
C7 C8 1.330(4) . ?
C15 C14 1.492(6) . ?
C15 C16 1.530(5) . ?
C5 C4 1.349(6) . ?
C20 C19 1.495(6) . ?
C20 C21 1.520(5) . ?
C22 C21 1.540(4) . ?
C3 C4 1.355(6) . ?

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
C9 N2 C10 110.9(2) . . ?
C9 N2 C11 123.5(3) . . ?
C10 N2 C11 125.4(2) . . ?
C10 N1 C17 120.5(2) . . ?
N1 C17 C22 111.0(3) . . ?
N1 C17 C18 109.5(3) . . ?
C22 C17 C18 111.6(3) . . ?
C9 O2 C8 109.0(2) . . ?
N1 C10 N2 120.7(3) . . ?
N1 C10 C8 135.9(3) . . ?
N2 C10 C8 103.3(2) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 C7 117.7(3) . . ?
C2 C1 C7 124.5(3) . . ?
C1 C6 C5 120.9(4) . . ?
N2 C11 C16 111.2(3) . . ?
N2 C11 C12 110.4(3) . . ?
C16 C11 C12 112.3(3) . . ?
C3 C2 C1 120.2(3) . . ?
C13 C12 C11 111.8(3) . . ?
C17 C18 C19 110.1(3) . . ?
C14 C13 C12 110.4(4) . . ?
C8 C7 C1 128.8(3) . . ?
C7 C8 O2 121.0(3) . . ?
C7 C8 C10 131.9(3) . . ?
O2 C8 C10 106.9(2) . . ?
C14 C15 C16 111.4(3) . . ?
O1 C9 N2 129.9(3) . . ?
O1 C9 O2 121.3(3) . . ?
N2 C9 O2 108.8(3) . . ?
C4 C5 C6 120.3(4) . . ?
C19 C20 C21 111.6(3) . . ?
C20 C19 C18 111.6(3) . . ?
C17 C22 C21 110.5(3) . . ?
C11 C16 C15 111.4(3) . . ?
C4 C3 C2 120.9(4) . . ?
C15 C14 C13 112.2(3) . . ?
C5 C4 C3 119.9(4) . . ?
C20 C21 C22 111.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1997582'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H47 N7 S2'
_chemical_formula_weight         533.84

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9503(6)
_cell_length_b                   12.9375(6)
_cell_length_c                   19.6351(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3035.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4798
_cell_measurement_theta_min      2.5415
_cell_measurement_theta_max      24.1991

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26794
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5351
_reflns_number_gt                4537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.3935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(7)
_refine_ls_number_reflns         5351
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23289(6) 0.09553(5) 0.23097(4) 0.03465(19) Uani 1 1 d . . .
S2 S 0.17982(7) 0.26327(5) 0.13258(4) 0.0436(2) Uani 1 1 d . . .
N7 N 0.30247(16) -0.07453(14) 0.12160(10) 0.0211(5) Uani 1 1 d . . .
N5 N 0.16633(16) 0.06131(14) 0.10232(11) 0.0222(5) Uani 1 1 d . . .
N4 N 0.43709(17) 0.05565(15) 0.08277(11) 0.0249(5) Uani 1 1 d . . .
N1 N 0.09509(16) -0.27495(15) 0.15882(10) 0.0220(5) Uani 1 1 d . . .
C17 C 0.13932(18) -0.21391(18) 0.11063(12) 0.0205(5) Uani 1 1 d . . .
N3 N 0.47078(18) -0.03123(17) 0.17582(11) 0.0285(5) Uani 1 1 d . . .
N6 N 0.11519(16) -0.11132(15) 0.10505(11) 0.0225(5) Uani 1 1 d . . .
N2 N 0.20027(16) -0.27459(15) 0.06852(10) 0.0238(5) Uani 1 1 d . . .
C5 C 0.1980(2) -0.04390(17) 0.11095(12) 0.0203(5) Uani 1 1 d . . .
C4 C 0.1934(2) 0.13600(19) 0.15325(14) 0.0280(6) Uani 1 1 d . . .
C25 C 0.2504(2) -0.2363(2) 0.00457(13) 0.0279(6) Uani 1 1 d . . .
H25A H 0.2423 -0.1609 0.0051 0.033 Uiso 1 1 calc R . .
C20 C 0.0275(2) -0.24041(18) 0.21848(12) 0.0232(5) Uani 1 1 d . . .
H20A H -0.0015 -0.3029 0.2405 0.028 Uiso 1 1 calc R . .
C6 C 0.3936(2) -0.01522(18) 0.12628(13) 0.0224(5) Uani 1 1 d . . .
C27 C 0.3757(2) -0.2585(2) 0.00096(15) 0.0371(7) Uani 1 1 d . . .
H27A H 0.4049 -0.2335 -0.0415 0.056 Uiso 1 1 calc R . .
H27B H 0.3881 -0.3316 0.0042 0.056 Uiso 1 1 calc R . .
H27C H 0.4130 -0.2242 0.0379 0.056 Uiso 1 1 calc R . .
C1 C -0.0410(2) 0.0760(2) 0.08646(16) 0.0394(7) Uani 1 1 d . . .
H1A H -0.0974 0.0924 0.0534 0.059 Uiso 1 1 calc R . .
H1B H -0.0469 0.1226 0.1243 0.059 Uiso 1 1 calc R . .
H1C H -0.0512 0.0063 0.1020 0.059 Uiso 1 1 calc R . .
C7 C 0.5644(2) 0.0305(2) 0.16279(15) 0.0361(7) Uani 1 1 d . . .
C19 C 0.1960(2) -0.37722(18) 0.09287(14) 0.0270(6) Uani 1 1 d . . .
C22 C -0.0730(2) -0.1768(2) 0.19701(14) 0.0347(7) Uani 1 1 d . . .
H22A H -0.1158 -0.2147 0.1640 0.052 Uiso 1 1 calc R . .
H22B H -0.0480 -0.1129 0.1773 0.052 Uiso 1 1 calc R . .
H22C H -0.1187 -0.1625 0.2361 0.052 Uiso 1 1 calc R . .
C3 C 0.0750(2) 0.0867(2) 0.05387(13) 0.0302(6) Uani 1 1 d . . .
H3A H 0.0838 0.1602 0.0431 0.036 Uiso 1 1 calc R . .
C9 C 0.4492(2) -0.1035(2) 0.23300(14) 0.0369(7) Uani 1 1 d . . .
H9A H 0.3692 -0.1200 0.2316 0.044 Uiso 1 1 calc R . .
C21 C 0.1025(2) -0.1874(2) 0.26983(14) 0.0339(6) Uani 1 1 d . . .
H21A H 0.0584 -0.1642 0.3077 0.051 Uiso 1 1 calc R . .
H21B H 0.1384 -0.1292 0.2488 0.051 Uiso 1 1 calc R . .
H21C H 0.1583 -0.2352 0.2855 0.051 Uiso 1 1 calc R . .
C18 C 0.1307(2) -0.37655(18) 0.14828(14) 0.0257(6) Uani 1 1 d . . .
C24 C 0.0943(2) -0.46296(19) 0.19394(14) 0.0321(6) Uani 1 1 d . . .
H24A H 0.1295 -0.5261 0.1797 0.048 Uiso 1 1 calc R . .
H24B H 0.0145 -0.4705 0.1914 0.048 Uiso 1 1 calc R . .
H24C H 0.1156 -0.4477 0.2400 0.048 Uiso 1 1 calc R . .
C14 C 0.4608(3) 0.0175(2) -0.03979(15) 0.0471(8) Uani 1 1 d . . .
H14A H 0.4690 -0.0542 -0.0283 0.071 Uiso 1 1 calc R . .
H14B H 0.5333 0.0495 -0.0417 0.071 Uiso 1 1 calc R . .
H14C H 0.4250 0.0235 -0.0834 0.071 Uiso 1 1 calc R . .
C8 C 0.5441(2) 0.0839(2) 0.10503(15) 0.0330(6) Uani 1 1 d . . .
C2 C 0.0826(2) 0.0299(2) -0.01355(14) 0.0410(7) Uani 1 1 d . . .
H2A H 0.1561 0.0387 -0.0324 0.061 Uiso 1 1 calc R . .
H2B H 0.0281 0.0573 -0.0445 0.061 Uiso 1 1 calc R . .
H2C H 0.0685 -0.0423 -0.0064 0.061 Uiso 1 1 calc R . .
C12 C 0.3902(2) 0.0709(2) 0.01373(14) 0.0316(6) Uani 1 1 d . . .
H12A H 0.3168 0.0370 0.0132 0.038 Uiso 1 1 calc R . .
C23 C 0.2573(2) -0.4656(2) 0.06081(17) 0.0427(8) Uani 1 1 d . . .
H23A H 0.2412 -0.5280 0.0854 0.064 Uiso 1 1 calc R . .
H23B H 0.3363 -0.4523 0.0622 0.064 Uiso 1 1 calc R . .
H23C H 0.2337 -0.4731 0.0143 0.064 Uiso 1 1 calc R . .
C15 C 0.6145(2) 0.1657(2) 0.07242(18) 0.0487(8) Uani 1 1 d . . .
H15A H 0.6848 0.1707 0.0959 0.073 Uiso 1 1 calc R . .
H15B H 0.5763 0.2309 0.0749 0.073 Uiso 1 1 calc R . .
H15C H 0.6275 0.1481 0.0256 0.073 Uiso 1 1 calc R . .
C26 C 0.1875(2) -0.2747(3) -0.05766(14) 0.0469(8) Uani 1 1 d . . .
H26A H 0.2234 -0.2495 -0.0981 0.070 Uiso 1 1 calc R . .
H26B H 0.1118 -0.2499 -0.0562 0.070 Uiso 1 1 calc R . .
H26C H 0.1874 -0.3489 -0.0580 0.070 Uiso 1 1 calc R . .
C11 C 0.5114(3) -0.2049(3) 0.22250(18) 0.0581(9) Uani 1 1 d . . .
H11A H 0.4968 -0.2305 0.1775 0.087 Uiso 1 1 calc R . .
H11B H 0.4864 -0.2545 0.2555 0.087 Uiso 1 1 calc R . .
H11C H 0.5903 -0.1935 0.2279 0.087 Uiso 1 1 calc R . .
C13 C 0.3705(3) 0.1833(3) -0.00398(18) 0.0550(10) Uani 1 1 d . . .
H13A H 0.3240 0.2145 0.0302 0.082 Uiso 1 1 calc R . .
H13B H 0.3340 0.1878 -0.0474 0.082 Uiso 1 1 calc R . .
H13C H 0.4409 0.2188 -0.0059 0.082 Uiso 1 1 calc R . .
C16 C 0.6674(2) 0.0327(3) 0.20644(18) 0.0564(10) Uani 1 1 d . . .
H16A H 0.7196 0.0820 0.1883 0.085 Uiso 1 1 calc R . .
H16B H 0.7012 -0.0346 0.2070 0.085 Uiso 1 1 calc R . .
H16C H 0.6475 0.0523 0.2520 0.085 Uiso 1 1 calc R . .
C10 C 0.4713(3) -0.0559(3) 0.30170(16) 0.0626(11) Uani 1 1 d . . .
H10A H 0.4344 0.0099 0.3045 0.094 Uiso 1 1 calc R . .
H10B H 0.5504 -0.0465 0.3077 0.094 Uiso 1 1 calc R . .
H10C H 0.4432 -0.1007 0.3367 0.094 Uiso 1 1 calc R . .


_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
S1 C4 1.681(3) . ?
S2 C4 1.704(3) . ?
N7 C5 1.326(3) . ?
N7 C6 1.335(3) . ?
N5 C5 1.423(3) . ?
N5 C4 1.428(3) . ?
N5 C3 1.484(3) . ?
N4 C6 1.357(3) . ?
N4 C8 1.400(3) . ?
N4 C12 1.480(3) . ?
N1 C17 1.341(3) . ?
N1 C18 1.397(3) . ?
N1 C20 1.491(3) . ?
C17 N2 1.353(3) . ?
C17 N6 1.363(3) . ?
N3 C6 1.356(3) . ?
N3 C7 1.398(3) . ?
N3 C9 1.484(3) . ?
N6 C5 1.325(3) . ?
N2 C19 1.412(3) . ?
N2 C25 1.477(3) . ?
C25 C26 1.518(4) . ?
C25 C27 1.527(3) . ?
C20 C22 1.516(3) . ?
C20 C21 1.513(3) . ?
C1 C3 1.533(4) . ?
C7 C8 1.350(4) . ?
C7 C16 1.501(4) . ?
C19 C18 1.339(4) . ?
C19 C23 1.496(4) . ?
C3 C2 1.517(4) . ?
C9 C10 1.506(4) . ?
C9 C11 1.521(4) . ?
C18 C24 1.497(3) . ?
C14 C12 1.514(4) . ?
C8 C15 1.496(4) . ?
C12 C13 1.514(4) . ?

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
C5 N7 C6 127.3(2) . . ?
C5 N5 C4 120.2(2) . . ?
C5 N5 C3 118.9(2) . . ?
C4 N5 C3 117.8(2) . . ?
C6 N4 C8 109.3(2) . . ?
C6 N4 C12 121.4(2) . . ?
C8 N4 C12 126.7(2) . . ?
C17 N1 C18 109.2(2) . . ?
C17 N1 C20 126.3(2) . . ?
C18 N1 C20 124.3(2) . . ?
N1 C17 N2 107.6(2) . . ?
N1 C17 N6 123.1(2) . . ?
N2 C17 N6 129.1(2) . . ?
C6 N3 C7 109.0(2) . . ?
C6 N3 C9 121.4(2) . . ?
C7 N3 C9 129.6(2) . . ?
C5 N6 C17 118.4(2) . . ?
C17 N2 C19 108.6(2) . . ?
C17 N2 C25 122.9(2) . . ?
C19 N2 C25 128.2(2) . . ?
N6 C5 N7 121.4(2) . . ?
N6 C5 N5 114.9(2) . . ?
N7 C5 N5 123.7(2) . . ?
N5 C4 S1 119.26(18) . . ?
N5 C4 S2 117.74(19) . . ?
S1 C4 S2 122.97(16) . . ?
N2 C25 C26 112.0(2) . . ?
N2 C25 C27 112.0(2) . . ?
C26 C25 C27 112.8(2) . . ?
N1 C20 C22 111.9(2) . . ?
N1 C20 C21 109.79(19) . . ?
C22 C20 C21 114.1(2) . . ?
N7 C6 N4 131.1(2) . . ?
N7 C6 N3 121.1(2) . . ?
N4 C6 N3 107.1(2) . . ?
C8 C7 N3 107.6(2) . . ?
C8 C7 C16 128.1(3) . . ?
N3 C7 C16 124.3(3) . . ?
C18 C19 N2 106.9(2) . . ?
C18 C19 C23 129.2(2) . . ?
N2 C19 C23 123.9(2) . . ?
N5 C3 C2 114.1(2) . . ?
N5 C3 C1 112.1(2) . . ?
C2 C3 C1 112.0(2) . . ?
N3 C9 C10 112.9(2) . . ?
N3 C9 C11 110.8(2) . . ?
C10 C9 C11 112.8(3) . . ?
C19 C18 N1 107.7(2) . . ?
C19 C18 C24 130.6(2) . . ?
N1 C18 C24 121.7(2) . . ?
C7 C8 N4 107.0(2) . . ?
C7 C8 C15 128.4(3) . . ?
N4 C8 C15 124.4(3) . . ?
N4 C12 C13 113.4(3) . . ?
N4 C12 C14 111.3(2) . . ?
C13 C12 C14 111.4(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1997581'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Dalian university of Technology
China
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-27
_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         'C28 H49 N7 O2'
_chemical_formula_sum            'C28 H49 N7 O2'
_chemical_formula_weight         515.74
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.003(7)
_cell_length_b                   19.823(11)
_cell_length_c                   16.309(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.59
_cell_angle_gamma                90
_cell_volume                     3608(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1689 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.6774. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       none
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.1627
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16091
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                2624
_reflns_number_total             6015
_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 V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      0.787
_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)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1506
_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 Ternary CH refined with riding coordinates:
 C8(H8), C19(H19), C26(H26), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C23(H23A,H23B,
 H23C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C27(H27A,H27B,
 H27C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
N5 N 0.58554(16) 0.42900(11) 0.33348(12) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.67350(17) 0.54196(10) 0.44963(12) 0.0439(5) Uani 1 1 d . . . . .
O1 O 0.73592(17) 0.62141(10) 0.37720(13) 0.0509(6) Uani 1 1 d . . . . .
N6 N 0.73283(18) 0.39580(11) 0.46913(13) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.38911(19) 0.38161(11) 0.11588(14) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.32996(17) 0.37669(11) 0.22911(13) 0.0284(5) Uani 1 1 d . . . . .
N7 N 0.80034(17) 0.42996(11) 0.36738(13) 0.0322(5) Uani 1 1 d . . . . .
N3 N 0.43747(17) 0.47783(11) 0.21299(13) 0.0295(5) Uani 1 1 d . . . . .
N4 N 0.59418(17) 0.54557(11) 0.29641(13) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.7001(2) 0.42232(12) 0.38659(15) 0.0267(6) Uani 1 1 d . . . . .
C12 C 0.5417(2) 0.48279(13) 0.28369(15) 0.0262(6) Uani 1 1 d . . . . .
C11 C 0.3921(2) 0.41505(13) 0.19058(16) 0.0277(6) Uani 1 1 d . . . . .
C8 C 0.3022(2) 0.40282(14) 0.30398(17) 0.0334(6) Uani 1 1 d . . . . .
H8 H 0.357823 0.440099 0.329554 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6451(3) 0.38579(15) 0.51257(17) 0.0393(7) Uani 1 1 d . . . . .
H19 H 0.566024 0.395779 0.468005 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2860(2) 0.31865(13) 0.17720(17) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.6757(2) 0.57130(14) 0.38327(19) 0.0362(7) Uani 1 1 d . . . . .
C15 C 0.4676(3) 0.64780(15) 0.24504(18) 0.0391(7) Uani 1 1 d . . . . .
H15A H 0.398452 0.623930 0.247676 0.047 Uiso 1 1 calc R . . . .
H15B H 0.508874 0.668278 0.302265 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3233(2) 0.32159(14) 0.10792(17) 0.0362(7) Uani 1 1 d . . . . .
C14 C 0.5509(2) 0.59734(13) 0.22697(16) 0.0322(6) Uani 1 1 d . . . . .
H14A H 0.508968 0.575458 0.170825 0.039 Uiso 1 1 calc R . . . .
H14B H 0.619085 0.621160 0.222554 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7982(2) 0.44420(15) 0.27732(17) 0.0383(7) Uani 1 1 d . . . . .
H26 H 0.713875 0.451470 0.240240 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8577(2) 0.38839(14) 0.50352(17) 0.0371(7) Uani 1 1 d . . . . .
C28 C 0.8391(3) 0.38286(18) 0.2383(2) 0.0530(9) Uani 1 1 d . . . . .
H28A H 0.923865 0.376676 0.268018 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.821396 0.390191 0.176606 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.797726 0.343331 0.245913 0.079 Uiso 1 1 calc GR . . . .
C2 C 0.4382(3) 0.41192(16) 0.05364(19) 0.0452(7) Uani 1 1 d . . . . .
H2 H 0.478074 0.453415 0.082433 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2139(2) 0.26543(15) 0.19965(18) 0.0441(7) Uani 1 1 d . . . . .
H7A H 0.258162 0.248102 0.257510 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.197456 0.229489 0.157391 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.139835 0.284483 0.198500 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.9004(2) 0.40939(16) 0.44167(19) 0.0407(7) Uani 1 1 d . . . . .
C10 C 0.3210(3) 0.35100(16) 0.37746(18) 0.0478(8) Uani 1 1 d . . . . .
H10A H 0.255994 0.319291 0.359648 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.323692 0.373682 0.430164 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.395115 0.327525 0.388655 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.9262(3) 0.35941(18) 0.5934(2) 0.0577(9) Uani 1 1 d . . . . .
H23A H 0.910242 0.385601 0.637388 0.087 Uiso 1 1 calc GR . . . .
H23B H 1.010470 0.360577 0.604451 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.901627 0.313599 0.595736 0.087 Uiso 1 1 calc GR . . . .
C9 C 0.1776(3) 0.43198(18) 0.2721(2) 0.0555(9) Uani 1 1 d . . . . .
H9A H 0.170710 0.466598 0.229370 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.162224 0.450934 0.321111 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.120326 0.396987 0.245591 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.6631(3) 0.43496(17) 0.5888(2) 0.0569(9) Uani 1 1 d . . . . .
H20A H 0.734308 0.422947 0.637752 0.085 Uiso 1 1 calc GR . . . .
H20B H 0.595254 0.432761 0.606547 0.085 Uiso 1 1 calc GR . . . .
H20C H 0.671057 0.479998 0.570050 0.085 Uiso 1 1 calc GR . . . .
C1 C 0.5351(3) 0.3703(2) 0.0414(2) 0.0655(10) Uani 1 1 d . . . . .
H1A H 0.587271 0.353256 0.097441 0.098 Uiso 1 1 calc GR . . . .
H1B H 0.580295 0.397798 0.016269 0.098 Uiso 1 1 calc GR . . . .
H1C H 0.499830 0.333318 0.002543 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.8631(3) 0.50802(17) 0.2708(2) 0.0537(9) Uani 1 1 d . . . . .
H27A H 0.832393 0.545213 0.293729 0.081 Uiso 1 1 calc GR . . . .
H27B H 0.851116 0.516488 0.210163 0.081 Uiso 1 1 calc GR . . . .
H27C H 0.947225 0.502912 0.304322 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.4251(3) 0.70269(16) 0.1768(2) 0.0490(8) Uani 1 1 d . . . . .
H16A H 0.377330 0.682971 0.120368 0.059 Uiso 1 1 calc R . . . .
H16B H 0.493831 0.724572 0.170542 0.059 Uiso 1 1 calc R . . . .
C21 C 0.6406(3) 0.31311(16) 0.5404(2) 0.0572(9) Uani 1 1 d . . . . .
H21A H 0.631072 0.283751 0.491484 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.574209 0.307338 0.559170 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.713797 0.302265 0.588241 0.086 Uiso 1 1 calc GR . . . .
C25 C 1.0269(2) 0.4134(2) 0.4459(2) 0.0630(10) Uani 1 1 d . . . . .
H25A H 1.035271 0.386748 0.399374 0.095 Uiso 1 1 calc GR . . . .
H25B H 1.080070 0.396648 0.501813 0.095 Uiso 1 1 calc GR . . . .
H25C H 1.046542 0.459548 0.439176 0.095 Uiso 1 1 calc GR . . . .
C3 C 0.3425(3) 0.4346(2) -0.0297(2) 0.0713(11) Uani 1 1 d . . . . .
H3A H 0.303339 0.395974 -0.063510 0.107 Uiso 1 1 calc GR . . . .
H3B H 0.377433 0.461153 -0.063251 0.107 Uiso 1 1 calc GR . . . .
H3C H 0.284999 0.461375 -0.015911 0.107 Uiso 1 1 calc GR . . . .
C5 C 0.3055(3) 0.27084(16) 0.03522(19) 0.0547(9) Uani 1 1 d . . . . .
H5A H 0.252268 0.289212 -0.019698 0.082 Uiso 1 1 calc GR . . . .
H5B H 0.271496 0.230277 0.048241 0.082 Uiso 1 1 calc GR . . . .
H5C H 0.381310 0.260736 0.030851 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.3506(3) 0.75501(18) 0.2022(2) 0.0680(10) Uani 1 1 d . . . . .
H17A H 0.323529 0.788812 0.157059 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.398709 0.775763 0.257052 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.282705 0.733416 0.208656 0.102 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
N5 C18 1.335(3) . ?
N5 C12 1.326(3) . ?
O2 C13 1.237(3) . ?
O1 C13 1.254(3) . ?
N6 C18 1.361(3) . ?
N6 C19 1.483(3) . ?
N6 C22 1.402(3) . ?
N1 C11 1.376(3) . ?
N1 C4 1.408(3) . ?
N1 C2 1.476(4) . ?
N2 C11 1.369(3) . ?
N2 C8 1.473(3) . ?
N2 C6 1.411(3) . ?
N7 C18 1.359(3) . ?
N7 C26 1.486(4) . ?
N7 C24 1.416(3) . ?
N3 C12 1.357(3) . ?
N3 C11 1.354(3) . ?
N4 C12 1.376(3) . ?
N4 C13 1.484(3) . ?
N4 C14 1.474(3) . ?
C8 H8 0.9800 . ?
C8 C10 1.531(4) . ?
C8 C9 1.507(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.532(4) . ?
C19 C21 1.518(4) . ?
C6 C4 1.361(4) . ?
C6 C7 1.492(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.518(4) . ?
C15 C16 1.505(4) . ?
C4 C5 1.509(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 H26 0.9800 . ?
C26 C28 1.535(4) . ?
C26 C27 1.510(4) . ?
C22 C24 1.354(4) . ?
C22 C23 1.506(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C1 1.497(4) . ?
C2 C3 1.490(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C24 C25 1.497(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.523(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N5 C18 124.0(2) . . ?
C18 N6 C19 121.8(2) . . ?
C18 N6 C22 108.2(2) . . ?
C22 N6 C19 129.6(2) . . ?
C11 N1 C4 108.6(2) . . ?
C11 N1 C2 121.7(2) . . ?
C4 N1 C2 129.3(2) . . ?
C11 N2 C8 120.8(2) . . ?
C11 N2 C6 108.9(2) . . ?
C6 N2 C8 129.4(2) . . ?
C18 N7 C26 123.66(19) . . ?
C18 N7 C24 108.3(2) . . ?
C24 N7 C26 126.9(2) . . ?
C11 N3 C12 116.7(2) . . ?
C12 N4 C13 124.0(2) . . ?
C12 N4 C14 120.10(19) . . ?
C14 N4 C13 114.6(2) . . ?
N5 C18 N6 122.2(2) . . ?
N5 C18 N7 128.9(2) . . ?
N7 C18 N6 108.3(2) . . ?
N5 C12 N3 119.7(2) . . ?
N5 C12 N4 125.3(2) . . ?
N3 C12 N4 114.9(2) . . ?
N2 C11 N1 107.3(2) . . ?
N3 C11 N1 124.0(2) . . ?
N3 C11 N2 128.3(2) . . ?
N2 C8 H8 107.0 . . ?
N2 C8 C10 113.6(2) . . ?
N2 C8 C9 110.4(2) . . ?
C10 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
C9 C8 C10 111.6(3) . . ?
N6 C19 H19 106.4 . . ?
N6 C19 C20 113.0(2) . . ?
N6 C19 C21 112.3(2) . . ?
C20 C19 H19 106.4 . . ?
C21 C19 H19 106.4 . . ?
C21 C19 C20 111.8(2) . . ?
N2 C6 C7 123.5(2) . . ?
C4 C6 N2 107.3(2) . . ?
C4 C6 C7 129.1(2) . . ?
O2 C13 O1 129.8(3) . . ?
O2 C13 N4 117.0(2) . . ?
O1 C13 N4 113.2(2) . . ?
H15A C15 H15B 107.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C16 C15 C14 113.6(2) . . ?
N1 C4 C5 123.3(3) . . ?
C6 C4 N1 107.7(2) . . ?
C6 C4 C5 129.0(3) . . ?
N4 C14 C15 112.4(2) . . ?
N4 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N7 C26 H26 106.0 . . ?
N7 C26 C28 111.6(2) . . ?
N7 C26 C27 114.0(2) . . ?
C28 C26 H26 106.0 . . ?
C27 C26 H26 106.0 . . ?
C27 C26 C28 112.5(3) . . ?
N6 C22 C23 123.4(3) . . ?
C24 C22 N6 108.2(2) . . ?
C24 C22 C23 128.4(3) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C2 H2 105.1 . . ?
N1 C2 C1 113.2(3) . . ?
N1 C2 C3 112.4(2) . . ?
C1 C2 H2 105.1 . . ?
C3 C2 H2 105.1 . . ?
C3 C2 C1 114.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C24 C25 123.4(3) . . ?
C22 C24 N7 107.0(2) . . ?
C22 C24 C25 129.6(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.4(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1997583'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C H O3), C26 H48 N7, C26 H47 N7, H2 O, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H115 N14 O9'
_chemical_formula_weight         1200.67
_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                   12.8442(7)
_cell_length_b                   17.5019(9)
_cell_length_c                   18.6407(9)
_cell_angle_alpha                63.9960(10)
_cell_angle_beta                 70.8360(10)
_cell_angle_gamma                69.4750(10)
_cell_volume                     3450.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8115.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22567
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                9588
_reflns_number_total             12780
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12780
_refine_ls_number_restraints     1981
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.094
_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)+(0.1420P)²+2.4493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H5-O5
 0.84 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C6 \\sim C16 \\sim C38 \\sim C9 \\sim C32 \\sim C5 \\sim C4 \\sim C42
\\sim C43 \\sim C31 \\sim C30 \\sim C44 \\sim C50 \\sim C11 \\sim C17 \\sim C39
\\sim C8 \\sim C19 \\sim C24 \\sim C28 \\sim C18 \\sim C34 \\sim C7 \\sim C2
\\sim C59 \\sim C45 \\sim C62 \\sim C13 \\sim C21 \\sim C20 \\sim C27 \\sim C35
\\sim C41 \\sim C1 \\sim C10 \\sim C33 \\sim C3 \\sim C60 \\sim C37 \\sim C46
\\sim C23 \\sim C47 \\sim C22 \\sim C25 \\sim C26 \\sim C29 \\sim C61 \\sim C36
\\sim C15 \\sim C40 \\sim C14 \\sim C49 \\sim C49A \\sim C48 \\sim C54 \\sim
C53 \\sim C52 \\sim C51 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim C54A
\\sim C53A \\sim C52A \\sim C51A \\sim C58A \\sim C55A \\sim C56A \\sim C57A
\\sim O5 \\sim O6 \\sim O4 \\sim O1 \\sim O3 \\sim O2 \\sim O01E \\sim O7 \\sim
O8 \\sim O7A \\sim O8A: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(O7A)=Sof(C54A)=Sof(H54C)=
 Sof(H54D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(O8A)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=
 Sof(H57D)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(O7)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(O8)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(1)
5.a Riding coordinates:
 O5(H5), O01E(H01A,H01B), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
5.b Ternary CH refined with riding coordinates:
 C9(H9), C39(H39), C19(H19), C24(H24), C28(H28), C2(H2), C59(H59), C13(H13),
 C35(H35)
5.c Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C53(H53A,H53B), C52(H52A,H52B), C51(H51A,H51B), C58(H58A,
 H58B), C57(H57A,H57B), C56(H56A,H56B), C55(H55A,H55B), C54A(H54C,H54D),
 C53A(H53C,H53D), C52A(H52C,H52D), C51A(H51C,H51D), C58A(H58C,H58D), C55A(H55C,
 H55D), C56A(H56C,H56D), C57A(H57C,H57D)
5.d Aromatic/amide H refined with riding coordinates:
 N12(H12), N7(H7)
5.e Fitted pentagon refined as free rotating group:
 O7(C54,C53,C52,C51), O8(C58,C57,C56,C55), O7A(C54A,C53A,C52A,C51A), C58A(O8A,
 C55A,C56A,C57A)
5.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C34(H34A,H34B,H34C), C7(H7A,H7B,H7C),
 C45(H45A,H45B,H45C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C41(H41A,H41B,H41C), C33(H33A,H33B,H33C), C3(H3A,H3B,H3C), C60(H60A,
 H60B,H60C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C),
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,
 H29C), C61(H61A,H61B,H61C), C36(H36A,H36B,H36C), C15(H15A,H15B,H15C), C40(H40A,
 H40B,H40C), C14(H14A,H14B,H14C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F),
 C48(H48A,H48B,H48C)
5.g Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O5 O 0.11207(18) 1.43833(15) 0.45262(14) 0.0534(6) Uani 1 1 d D U . . .
H5 H 0.0868 1.4572 0.4916 0.16(3) Uiso 1 1 d DR . . . .
N3 N 0.43370(18) 0.86749(13) 0.27321(12) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.52239(17) 0.73886(13) 0.37588(12) 0.0285(4) Uani 1 1 d . . . . .
N4 N 0.39584(18) 0.76803(13) 0.23886(13) 0.0313(5) Uani 1 1 d . . . . .
O6 O -0.06315(18) 1.50036(17) 0.43151(14) 0.0577(6) Uani 1 1 d . U . . .
N2 N 0.63115(18) 0.81532(13) 0.27341(12) 0.0296(5) Uani 1 1 d . . . . .
N12 N -0.0695(2) 1.41632(14) 0.27181(14) 0.0375(5) Uani 1 1 d . . . . .
H12 H -0.0245 1.4159 0.2990 0.045 Uiso 1 1 calc R . . . .
O4 O 0.06745(19) 1.44034(15) 0.34752(14) 0.0559(6) Uani 1 1 d . U . . .
N7 N 0.29002(19) 0.91477(14) 0.20608(14) 0.0367(5) Uani 1 1 d . . . . .
H7 H 0.2517 0.9050 0.1808 0.044 Uiso 1 1 calc R . . . .
N6 N 0.28543(19) 0.70046(14) 0.21433(14) 0.0354(5) Uani 1 1 d . . . . .
N5 N 0.37747(19) 0.78677(15) 0.10688(13) 0.0374(5) Uani 1 1 d . . . . .
N8 N -0.14058(19) 1.21919(14) 0.21711(13) 0.0349(5) Uani 1 1 d . . . . .
N11 N 0.0376(2) 1.27621(14) 0.27188(14) 0.0389(5) Uani 1 1 d . . . . .
N9 N -0.04378(19) 1.29012(14) 0.10205(13) 0.0345(5) Uani 1 1 d . . . . .
N13 N 0.08537(18) 1.23721(15) 0.40055(13) 0.0349(5) Uani 1 1 d . . . . .
O1 O 0.1179(2) 0.89487(16) 0.15545(15) 0.0607(6) Uani 1 1 d . U . . .
N10 N -0.1118(2) 1.35380(14) 0.20385(14) 0.0383(5) Uani 1 1 d . . . . .
N14 N 0.2062(2) 1.28898(15) 0.29078(13) 0.0377(5) Uani 1 1 d . . . . .
O3 O -0.0279(2) 0.9317(2) 0.10161(15) 0.0698(7) Uani 1 1 d . U . . .
H3 H -0.0419 0.9481 0.0554 0.105 Uiso 1 1 calc GR . . . .
C12 C 0.3743(2) 0.84840(15) 0.23974(14) 0.0272(5) Uani 1 1 d . U . . .
C6 C 0.5233(2) 0.80773(15) 0.30393(14) 0.0267(5) Uani 1 1 d . U . . .
O2 O 0.1294(2) 0.97181(19) 0.02188(17) 0.0735(8) Uani 1 1 d . U . . .
C16 C 0.3522(2) 0.75576(16) 0.18924(15) 0.0319(5) Uani 1 1 d . U . . .
C38 C -0.0465(2) 1.34707(16) 0.25024(15) 0.0313(5) Uani 1 1 d . U . . .
C9 C 0.4165(2) 0.71401(16) 0.42859(15) 0.0324(5) Uani 1 1 d . U . . .
H9 H 0.3544 0.7531 0.3982 0.039 Uiso 1 1 calc R . . . .
C32 C -0.0949(2) 1.28892(16) 0.17785(16) 0.0327(5) Uani 1 1 d . U . . .
C5 C 0.6329(2) 0.70245(16) 0.39080(15) 0.0313(5) Uani 1 1 d . U . . .
C4 C 0.7000(2) 0.75033(17) 0.32726(16) 0.0326(5) Uani 1 1 d . U . . .
C42 C 0.1038(2) 1.27110(16) 0.31823(15) 0.0336(5) Uani 1 1 d . U . . .
C43 C 0.1776(2) 1.23603(19) 0.42508(17) 0.0407(6) Uani 1 1 d . U . . .
C31 C -0.0600(2) 1.21992(17) 0.09275(17) 0.0375(6) Uani 1 1 d . U . . .
C30 C -0.1200(2) 1.17619(18) 0.16369(17) 0.0380(6) Uani 1 1 d . U . . .
C44 C 0.2520(2) 1.2686(2) 0.35706(18) 0.0431(6) Uani 1 1 d . U . . .
C50 C 0.0391(2) 1.45900(18) 0.40885(17) 0.0382(6) Uani 1 1 d . U . . .
C11 C 0.4197(3) 0.62094(19) 0.4441(2) 0.0478(7) Uani 1 1 d . U . . .
H11A H 0.4480 0.6111 0.3924 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.3430 0.6114 0.4680 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.4702 0.5800 0.4818 0.072 Uiso 1 1 calc GR . . . .
C17 C 0.2673(3) 0.69702(19) 0.14625(19) 0.0438(6) Uani 1 1 d . U . . .
C39 C -0.1648(3) 1.49170(17) 0.25238(18) 0.0420(6) Uani 1 1 d . U . . .
H39 H -0.1806 1.4997 0.2001 0.050 Uiso 1 1 calc R . . . .
C8 C 0.6646(3) 0.62468(19) 0.46380(18) 0.0459(7) Uani 1 1 d . U . . .
H8A H 0.6097 0.6311 0.5130 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.7408 0.6203 0.4680 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.6642 0.5715 0.4585 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.2428(2) 0.65309(18) 0.30165(17) 0.0405(6) Uani 1 1 d . U . . .
H19 H 0.2619 0.6783 0.3332 0.049 Uiso 1 1 calc R . . . .
C24 C 0.4624(2) 0.8389(2) 0.05934(17) 0.0423(6) Uani 1 1 d . U . . .
H24 H 0.4754 0.8591 0.0975 0.051 Uiso 1 1 calc R . . . .
C28 C -0.2037(2) 1.19727(19) 0.30252(17) 0.0420(6) Uani 1 1 d . U . . .
H28 H -0.2041 1.2435 0.3204 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3242(3) 0.7502(2) 0.07976(18) 0.0442(6) Uani 1 1 d . U . . .
C34 C -0.0126(3) 1.1986(2) 0.01752(19) 0.0527(8) Uani 1 1 d . U . . .
H34A H -0.0372 1.2500 -0.0291 0.079 Uiso 1 1 calc GR . . . .
H34B H -0.0401 1.1498 0.0242 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.0706 1.1820 0.0080 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.8245(2) 0.7389(2) 0.31411(19) 0.0438(7) Uani 1 1 d . U . . .
H7A H 0.8623 0.7327 0.2613 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.8548 0.6863 0.3577 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.8383 0.7903 0.3146 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.6635(3) 0.88271(18) 0.19301(16) 0.0401(6) Uani 1 1 d . U . . .
H2 H 0.5909 0.9162 0.1733 0.048 Uiso 1 1 calc R . . . .
C59 C -0.0180(3) 1.2079(2) 0.45166(17) 0.0448(7) Uani 1 1 d . U . . .
H59 H -0.0667 1.2201 0.4138 0.054 Uiso 1 1 calc R . . . .
C45 C 0.1831(3) 1.2125(3) 0.51095(19) 0.0579(8) Uani 1 1 d . U . . .
H45A H 0.1293 1.2579 0.5313 0.087 Uiso 1 1 calc GR . . . .
H45B H 0.2602 1.2080 0.5133 0.087 Uiso 1 1 calc GR . . . .
H45C H 0.1633 1.1561 0.5448 0.087 Uiso 1 1 calc GR . . . .
C62 C 0.0762(3) 0.9325(2) 0.0935(2) 0.0466(7) Uani 1 1 d . U . . .
C13 C 0.2601(2) 1.00132(17) 0.20992(19) 0.0434(7) Uani 1 1 d . U . . .
H13 H 0.3318 1.0162 0.2038 0.052 Uiso 1 1 calc R . . . .
O01E O -0.0262(3) 0.8944(2) 0.2999(2) 0.1031(10) Uani 1 1 d . U . . .
H01A H 0.0438 0.8732 0.2826 0.155 Uiso 1 1 d R . . . .
H01B H -0.0387 0.8953 0.2575 0.155 Uiso 1 1 d R . . . .
C21 C 0.1140(3) 0.6666(2) 0.3237(2) 0.0573(8) Uani 1 1 d . U . . .
H21A H 0.0780 0.7291 0.3003 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.0885 0.6456 0.3832 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.0927 0.6338 0.3018 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.3053(3) 0.5562(2) 0.3272(2) 0.0576(8) Uani 1 1 d . U . . .
H20A H 0.2870 0.5285 0.2987 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.2816 0.5271 0.3863 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.3874 0.5508 0.3131 0.086 Uiso 1 1 calc GR . . . .
C27 C -0.1427(3) 1.1113(2) 0.3578(2) 0.0594(9) Uani 1 1 d . U . . .
H27A H -0.1426 1.0633 0.3440 0.089 Uiso 1 1 calc GR . . . .
H27B H -0.1817 1.1021 0.4147 0.089 Uiso 1 1 calc GR . . . .
H27C H -0.0642 1.1128 0.3505 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.0099(3) 1.3612(2) 0.04103(19) 0.0484(7) Uani 1 1 d . U . . .
H35 H 0.0056 1.3975 0.0715 0.058 Uiso 1 1 calc R . . . .
C41 C -0.1348(4) 1.5730(2) 0.2408(2) 0.0637(10) Uani 1 1 d . U . . .
H41A H -0.1196 1.5662 0.2917 0.096 Uiso 1 1 calc GR . . . .
H41B H -0.1983 1.6240 0.2258 0.096 Uiso 1 1 calc GR . . . .
H41C H -0.0669 1.5815 0.1973 0.096 Uiso 1 1 calc GR . . . .
C1 C 0.7047(4) 0.9481(2) 0.1996(2) 0.0621(9) Uani 1 1 d . U . . .
H1A H 0.7012 0.9413 0.2554 0.093 Uiso 1 1 d R . . . .
H1B H 0.7837 0.9422 0.1695 0.093 Uiso 1 1 d R . . . .
H1C H 0.6590 1.0061 0.1723 0.093 Uiso 1 1 d R . . . .
C10 C 0.3868(3) 0.7319(2) 0.50689(19) 0.0577(8) Uani 1 1 d . U . . .
H10A H 0.4488 0.7419 0.5187 0.087 Uiso 1 1 d R . . . .
H10B H 0.3660 0.6785 0.5494 0.087 Uiso 1 1 d R . . . .
H10C H 0.3208 0.7819 0.5056 0.087 Uiso 1 1 d R . . . .
C33 C -0.1584(4) 1.0962(2) 0.1859(2) 0.0616(9) Uani 1 1 d . U . . .
H33A H -0.1301 1.0502 0.2340 0.092 Uiso 1 1 calc GR . . . .
H33B H -0.1289 1.0756 0.1402 0.092 Uiso 1 1 calc GR . . . .
H33C H -0.2417 1.1101 0.1982 0.092 Uiso 1 1 calc GR . . . .
C3 C 0.7371(4) 0.8428(2) 0.13142(19) 0.0639(9) Uani 1 1 d . U . . .
H3A H 0.8123 0.8123 0.1450 0.096 Uiso 1 1 calc GR . . . .
H3B H 0.7450 0.8889 0.0771 0.096 Uiso 1 1 calc GR . . . .
H3C H 0.7024 0.8008 0.1317 0.096 Uiso 1 1 calc GR . . . .
C60 C -0.0857(3) 1.2601(3) 0.5059(2) 0.0622(9) Uani 1 1 d . U . . .
H60A H -0.0423 1.2481 0.5458 0.093 Uiso 1 1 calc GR . . . .
H60B H -0.1579 1.2432 0.5346 0.093 Uiso 1 1 calc GR . . . .
H60C H -0.1008 1.3228 0.4725 0.093 Uiso 1 1 calc GR . . . .
C37 C -0.0582(4) 1.4211(2) -0.0225(2) 0.0690(10) Uani 1 1 d . U . . .
H37A H -0.0660 1.3878 -0.0504 0.104 Uiso 1 1 calc GR . . . .
H37B H -0.0198 1.4673 -0.0622 0.104 Uiso 1 1 calc GR . . . .
H37C H -0.1337 1.4477 0.0032 0.104 Uiso 1 1 calc GR . . . .
C46 C 0.3579(3) 1.2907(3) 0.3497(2) 0.0645(9) Uani 1 1 d . U . . .
H46A H 0.4182 1.2716 0.3083 0.097 Uiso 1 1 calc GR . . . .
H46B H 0.3813 1.2608 0.4023 0.097 Uiso 1 1 calc GR . . . .
H46C H 0.3437 1.3542 0.3336 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.3258(3) 0.7742(3) -0.0078(2) 0.0625(9) Uani 1 1 d . U . . .
H23A H 0.2840 0.8353 -0.0301 0.094 Uiso 1 1 calc GR . . . .
H23B H 0.2899 0.7360 -0.0125 0.094 Uiso 1 1 calc GR . . . .
H23C H 0.4046 0.7670 -0.0385 0.094 Uiso 1 1 calc GR . . . .
C47 C 0.2536(3) 1.3278(2) 0.2031(2) 0.0620(9) Uani 1 1 d . U . . .
C22 C 0.1907(4) 0.6469(3) 0.1508(2) 0.0671(10) Uani 1 1 d . U . . .
H22A H 0.1994 0.5908 0.1968 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.2108 0.6361 0.1000 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.1117 0.6809 0.1585 0.101 Uiso 1 1 calc GR . . . .
C25 C 0.5747(3) 0.7805(3) 0.0335(2) 0.0651(9) Uani 1 1 d . U . . .
H25A H 0.6000 0.7328 0.0820 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.6316 0.8151 0.0031 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.5650 0.7558 -0.0013 0.098 Uiso 1 1 calc GR . . . .
C26 C 0.4213(4) 0.9208(3) -0.0099(2) 0.0681(10) Uani 1 1 d . U . . .
H26A H 0.4301 0.9055 -0.0566 0.102 Uiso 1 1 calc GR . . . .
H26B H 0.4662 0.9630 -0.0259 0.102 Uiso 1 1 calc GR . . . .
H26C H 0.3410 0.9467 0.0081 0.102 Uiso 1 1 calc GR . . . .
C29 C -0.3260(3) 1.2023(3) 0.3108(2) 0.0669(10) Uani 1 1 d . U . . .
H29A H -0.3615 1.2603 0.2753 0.100 Uiso 1 1 calc GR . . . .
H29B H -0.3660 1.1926 0.3676 0.100 Uiso 1 1 calc GR . . . .
H29C H -0.3303 1.1572 0.2948 0.100 Uiso 1 1 calc GR . . . .
C61 C 0.0102(4) 1.1091(2) 0.4976(2) 0.0650(9) Uani 1 1 d . U . . .
H61A H 0.0510 1.0795 0.4587 0.097 Uiso 1 1 calc GR . . . .
H61B H -0.0603 1.0901 0.5280 0.097 Uiso 1 1 calc GR . . . .
H61C H 0.0579 1.0942 0.5358 0.097 Uiso 1 1 calc GR . . . .
C36 C 0.1334(3) 1.3299(3) 0.0104(3) 0.0773(11) Uani 1 1 d . U . . .
H36A H 0.1710 1.2937 0.0567 0.116 Uiso 1 1 calc GR . . . .
H36B H 0.1666 1.3804 -0.0239 0.116 Uiso 1 1 calc GR . . . .
H36C H 0.1440 1.2951 -0.0218 0.116 Uiso 1 1 calc GR . . . .
C15 C 0.2049(4) 1.0674(2) 0.1393(3) 0.0784(12) Uani 1 1 d . U . . .
H15A H 0.2591 1.0683 0.0878 0.118 Uiso 1 1 calc GR . . . .
H15B H 0.1819 1.1257 0.1424 0.118 Uiso 1 1 calc GR . . . .
H15C H 0.1378 1.0511 0.1417 0.118 Uiso 1 1 calc GR . . . .
C40 C -0.2693(4) 1.4776(3) 0.3181(3) 0.0836(13) Uani 1 1 d . U . . .
H40A H -0.2854 1.4232 0.3265 0.125 Uiso 1 1 calc GR . . . .
H40B H -0.3339 1.5270 0.3018 0.125 Uiso 1 1 calc GR . . . .
H40C H -0.2568 1.4735 0.3689 0.125 Uiso 1 1 calc GR . . . .
C14 C 0.1849(4) 1.0042(3) 0.2894(3) 0.0858(13) Uani 1 1 d . U . . .
H14A H 0.1111 0.9958 0.2941 0.129 Uiso 1 1 calc GR . . . .
H14B H 0.1740 1.0613 0.2922 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.2201 0.9576 0.3342 0.129 Uiso 1 1 calc GR . . . .
C49 C 0.2582(7) 1.4222(5) 0.1777(5) 0.0518(16) Uani 0.553(4) 1 d . U P A 1
H49A H 0.1841 1.4554 0.1984 0.078 Uiso 0.553(4) 1 calc GR . P A 1
H49B H 0.2770 1.4488 0.1181 0.078 Uiso 0.553(4) 1 calc GR . P A 1
H49C H 0.3165 1.4230 0.2004 0.078 Uiso 0.553(4) 1 calc GR . P A 1
C49A C 0.2159(10) 1.4111(7) 0.1644(6) 0.077(3) Uani 0.447(4) 1 d . U P A 2
H49D H 0.1454 1.4207 0.1485 0.115 Uiso 0.447(4) 1 calc GR . P A 2
H49E H 0.2729 1.4323 0.1155 0.115 Uiso 0.447(4) 1 calc GR . P A 2
H49F H 0.2008 1.4432 0.2000 0.115 Uiso 0.447(4) 1 calc GR . P A 2
C48 C 0.3448(5) 1.2666(3) 0.1712(3) 0.0995(17) Uani 1 1 d . U . . .
H48A H 0.4042 1.2406 0.2032 0.149 Uiso 1 1 calc GR . . . .
H48B H 0.3769 1.2975 0.1141 0.149 Uiso 1 1 calc GR . . . .
H48C H 0.3152 1.2202 0.1749 0.149 Uiso 1 1 calc GR . . . .
O7 O -0.4074(6) 1.4405(4) 0.1827(3) 0.1239(19) Uani 0.553(4) 1 d . U P A 1
C54 C -0.3843(8) 1.4011(3) 0.1250(5) 0.106(2) Uani 0.553(4) 1 d G U P A 1
H54A H -0.4398 1.3661 0.1408 0.127 Uiso 0.553(4) 1 calc R . P A 1
H54B H -0.3071 1.3616 0.1230 0.127 Uiso 0.553(4) 1 calc R . P A 1
C53 C -0.3925(8) 1.4690(5) 0.0476(4) 0.116(2) Uani 0.553(4) 1 d G U P A 1
H53A H -0.3192 1.4621 0.0084 0.139 Uiso 0.553(4) 1 calc R . P A 1
H53B H -0.4519 1.4666 0.0262 0.139 Uiso 0.553(4) 1 calc R . P A 1
C52 C -0.4207(9) 1.5504(4) 0.0574(4) 0.131(3) Uani 0.553(4) 1 d G U P A 1
H52A H -0.4936 1.5870 0.0407 0.157 Uiso 0.553(4) 1 calc R . P A 1
H52B H -0.3609 1.5825 0.0229 0.157 Uiso 0.553(4) 1 calc R . P A 1
C51 C -0.4299(8) 1.5328(4) 0.1409(5) 0.131(3) Uani 0.553(4) 1 d G U P A 1
H51A H -0.3746 1.5565 0.1464 0.157 Uiso 0.553(4) 1 calc R . P A 1
H51B H -0.5073 1.5609 0.1642 0.157 Uiso 0.553(4) 1 calc R . P A 1
O8 O 0.3340(6) 0.9820(5) 0.4456(5) 0.154(2) Uani 0.553(4) 1 d . U P A 1
C58 C 0.4370(7) 0.9305(5) 0.4725(4) 0.103(2) Uani 0.553(4) 1 d G U P A 1
H58A H 0.4466 0.8682 0.4826 0.124 Uiso 0.553(4) 1 calc R . P A 1
H58B H 0.4358 0.9348 0.5240 0.124 Uiso 0.553(4) 1 calc R . P A 1
C57 C 0.5280(5) 0.9624(6) 0.4107(5) 0.124(3) Uani 0.553(4) 1 d G U P A 1
H57A H 0.5703 0.9822 0.4325 0.149 Uiso 0.553(4) 1 calc R . P A 1
H57B H 0.5811 0.9155 0.3911 0.149 Uiso 0.553(4) 1 calc R . P A 1
C56 C 0.4812(7) 1.0337(6) 0.3455(5) 0.139(3) Uani 0.553(4) 1 d G U P A 1
H56A H 0.5012 1.0876 0.3361 0.167 Uiso 0.553(4) 1 calc R . P A 1
H56B H 0.5120 1.0209 0.2948 0.167 Uiso 0.553(4) 1 calc R . P A 1
C55 C 0.3614(6) 1.0458(5) 0.3671(5) 0.114(2) Uani 0.553(4) 1 d G U P A 1
H55A H 0.3347 1.0387 0.3267 0.137 Uiso 0.553(4) 1 calc R . P A 1
H55B H 0.3239 1.1054 0.3681 0.137 Uiso 0.553(4) 1 calc R . P A 1
O7A O -0.4640(8) 1.4035(5) 0.1427(6) 0.137(2) Uani 0.447(4) 1 d . U P A 2
C54A C -0.3660(8) 1.4240(7) 0.0822(7) 0.120(3) Uani 0.447(4) 1 d G U P A 2
H54C H -0.3761 1.4339 0.0281 0.144 Uiso 0.447(4) 1 calc R . P A 2
H54D H -0.2985 1.3748 0.0951 0.144 Uiso 0.447(4) 1 calc R . P A 2
C53A C -0.3506(8) 1.5009(7) 0.0812(7) 0.134(3) Uani 0.447(4) 1 d G U P A 2
H53C H -0.2758 1.4887 0.0936 0.161 Uiso 0.447(4) 1 calc R . P A 2
H53D H -0.3533 1.5478 0.0266 0.161 Uiso 0.447(4) 1 calc R . P A 2
C52A C -0.4391(11) 1.5280(6) 0.1411(8) 0.135(3) Uani 0.447(4) 1 d G U P A 2
H52C H -0.4068 1.5288 0.1821 0.162 Uiso 0.447(4) 1 calc R . P A 2
H52D H -0.4843 1.5878 0.1152 0.162 Uiso 0.447(4) 1 calc R . P A 2
C51A C -0.5092(9) 1.4678(7) 0.1791(6) 0.145(3) Uani 0.447(4) 1 d G U P A 2
H51C H -0.5880 1.4987 0.1715 0.174 Uiso 0.447(4) 1 calc R . P A 2
H51D H -0.5105 1.4396 0.2384 0.174 Uiso 0.447(4) 1 calc R . P A 2
C58A C 0.5106(8) 0.9278(5) 0.4386(5) 0.093(2) Uani 0.447(4) 1 d . U P A 2
H58C H 0.4970 0.9169 0.4974 0.111 Uiso 0.447(4) 1 calc R . P A 2
H58D H 0.5485 0.8713 0.4307 0.111 Uiso 0.447(4) 1 calc R . P A 2
O8A O 0.4059(7) 0.9646(5) 0.4121(5) 0.131(2) Uani 0.447(4) 1 d G U P A 2
C55A C 0.4109(7) 1.0476(5) 0.3491(6) 0.113(3) Uani 0.447(4) 1 d G U P A 2
H55C H 0.4009 1.0486 0.2982 0.136 Uiso 0.447(4) 1 calc R . P A 2
H55D H 0.3495 1.0942 0.3649 0.136 Uiso 0.447(4) 1 calc R . P A 2
C56A C 0.5186(8) 1.0621(5) 0.3366(5) 0.0956(19) Uani 0.447(4) 1 d G U P A 2
H56C H 0.5088 1.1157 0.3464 0.115 Uiso 0.447(4) 1 calc R . P A 2
H56D H 0.5603 1.0701 0.2797 0.115 Uiso 0.447(4) 1 calc R . P A 2
C57A C 0.5802(7) 0.9881(6) 0.3920(6) 0.095(2) Uani 0.447(4) 1 d G U P A 2
H57C H 0.6515 0.9605 0.3616 0.114 Uiso 0.447(4) 1 calc R . P A 2
H57D H 0.6000 1.0061 0.4283 0.114 Uiso 0.447(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 H5 0.8505 . ?
O5 C50 1.297(3) . ?
N3 C12 1.325(3) . ?
N3 C6 1.346(3) . ?
N1 C6 1.354(3) . ?
N1 C9 1.472(3) . ?
N1 C5 1.402(3) . ?
N4 C12 1.342(3) . ?
N4 C16 1.347(3) . ?
O6 C50 1.290(4) . ?
N2 C6 1.343(3) . ?
N2 C4 1.400(3) . ?
N2 C2 1.481(3) . ?
N12 H12 0.8800 . ?
N12 C38 1.348(3) . ?
N12 C39 1.453(4) . ?
O4 C50 1.232(3) . ?
N7 H7 0.8800 . ?
N7 C12 1.356(3) . ?
N7 C13 1.455(3) . ?
N6 C16 1.347(3) . ?
N6 C17 1.392(3) . ?
N6 C19 1.479(4) . ?
N5 C16 1.350(3) . ?
N5 C24 1.470(4) . ?
N5 C18 1.397(4) . ?
N8 C32 1.344(3) . ?
N8 C30 1.404(3) . ?
N8 C28 1.475(3) . ?
N11 C38 1.332(3) . ?
N11 C42 1.356(3) . ?
N9 C32 1.343(3) . ?
N9 C31 1.404(3) . ?
N9 C35 1.471(4) . ?
N13 C42 1.351(3) . ?
N13 C43 1.394(3) . ?
N13 C59 1.467(4) . ?
O1 C62 1.245(4) . ?
N10 C38 1.336(3) . ?
N10 C32 1.346(3) . ?
N14 C42 1.341(4) . ?
N14 C44 1.394(4) . ?
N14 C47 1.472(4) . ?
O3 H3 0.8400 . ?
O3 C62 1.300(4) . ?
O2 C62 1.283(4) . ?
C9 H9 1.0000 . ?
C9 C11 1.512(4) . ?
C9 C10 1.525(4) . ?
C5 C4 1.347(4) . ?
C5 C8 1.491(4) . ?
C4 C7 1.490(4) . ?
C43 C44 1.341(4) . ?
C43 C45 1.487(4) . ?
C31 C30 1.336(4) . ?
C31 C34 1.488(4) . ?
C30 C33 1.490(4) . ?
C44 C46 1.489(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 C18 1.344(4) . ?
C17 C22 1.494(4) . ?
C39 H39 1.0000 . ?
C39 C41 1.510(4) . ?
C39 C40 1.500(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.525(4) . ?
C19 C20 1.528(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.516(5) . ?
C24 C26 1.514(4) . ?
C28 H28 1.0000 . ?
C28 C27 1.511(4) . ?
C28 C29 1.502(5) . ?
C18 C23 1.492(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C1 1.482(4) . ?
C2 C3 1.493(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.513(5) . ?
C59 C61 1.524(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.509(5) . ?
C13 C14 1.492(5) . ?
O01E H01A 0.8543 . ?
O01E H01B 0.8495 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C37 1.489(5) . ?
C35 C36 1.488(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9799 . ?
C1 H1C 0.9799 . ?
C10 H10A 0.9801 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9801 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 C49 1.524(8) . ?
C47 C49A 1.302(11) . ?
C47 C48 1.447(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O7 C54 1.4200 . ?
O7 C51 1.4200 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.4200 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.4200 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.4200 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O8 C58 1.4200 . ?
O8 C55 1.4200 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.4200 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.4200 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.4200 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O7A C54A 1.4200 . ?
O7A C51A 1.4200 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C53A 1.4200 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C52A 1.4200 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C51A 1.4200 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A O8A 1.4200 . ?
C58A C57A 1.4200 . ?
O8A C55A 1.4200 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.4200 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.4200 . ?
C57A H57C 0.9900 . ?
C57A H57D 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
C50 O5 H5 114.6 . . ?
C12 N3 C6 121.0(2) . . ?
C6 N1 C9 122.1(2) . . ?
C6 N1 C5 109.3(2) . . ?
C5 N1 C9 128.5(2) . . ?
C12 N4 C16 120.2(2) . . ?
C6 N2 C4 109.4(2) . . ?
C6 N2 C2 121.4(2) . . ?
C4 N2 C2 129.2(2) . . ?
C38 N12 H12 118.4 . . ?
C38 N12 C39 123.2(2) . . ?
C39 N12 H12 118.4 . . ?
C12 N7 H7 118.5 . . ?
C12 N7 C13 122.9(2) . . ?
C13 N7 H7 118.5 . . ?
C16 N6 C17 109.0(2) . . ?
C16 N6 C19 122.4(2) . . ?
C17 N6 C19 128.7(2) . . ?
C16 N5 C24 122.0(2) . . ?
C16 N5 C18 108.7(2) . . ?
C18 N5 C24 128.6(2) . . ?
C32 N8 C30 109.3(2) . . ?
C32 N8 C28 122.3(2) . . ?
C30 N8 C28 128.4(2) . . ?
C38 N11 C42 120.1(2) . . ?
C32 N9 C31 109.1(2) . . ?
C32 N9 C35 121.5(2) . . ?
C31 N9 C35 129.2(2) . . ?
C42 N13 C43 109.1(2) . . ?
C42 N13 C59 122.5(2) . . ?
C43 N13 C59 128.4(2) . . ?
C38 N10 C32 120.9(2) . . ?
C42 N14 C44 109.2(2) . . ?
C42 N14 C47 122.0(3) . . ?
C44 N14 C47 128.8(3) . . ?
C62 O3 H3 109.5 . . ?
N3 C12 N4 122.2(2) . . ?
N3 C12 N7 116.4(2) . . ?
N4 C12 N7 121.4(2) . . ?
N3 C6 N1 127.9(2) . . ?
N2 C6 N3 124.2(2) . . ?
N2 C6 N1 107.1(2) . . ?
N4 C16 N5 127.2(2) . . ?
N6 C16 N4 124.7(2) . . ?
N6 C16 N5 107.6(2) . . ?
N11 C38 N12 122.8(2) . . ?
N11 C38 N10 121.1(2) . . ?
N10 C38 N12 116.1(2) . . ?
N1 C9 H9 106.7 . . ?
N1 C9 C11 112.0(2) . . ?
N1 C9 C10 111.1(2) . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 113.0(2) . . ?
C10 C9 H9 106.7 . . ?
N8 C32 N10 126.9(2) . . ?
N9 C32 N8 107.3(2) . . ?
N9 C32 N10 125.0(2) . . ?
N1 C5 C8 124.4(2) . . ?
C4 C5 N1 106.8(2) . . ?
C4 C5 C8 128.8(2) . . ?
N2 C4 C7 124.6(2) . . ?
C5 C4 N2 107.4(2) . . ?
C5 C4 C7 128.0(2) . . ?
N13 C42 N11 126.3(2) . . ?
N14 C42 N11 126.0(2) . . ?
N14 C42 N13 107.2(2) . . ?
N13 C43 C45 125.0(3) . . ?
C44 C43 N13 107.0(2) . . ?
C44 C43 C45 127.7(3) . . ?
N9 C31 C34 124.5(3) . . ?
C30 C31 N9 107.3(2) . . ?
C30 C31 C34 128.1(3) . . ?
N8 C30 C33 124.4(3) . . ?
C31 C30 N8 107.0(2) . . ?
C31 C30 C33 128.6(3) . . ?
N14 C44 C46 123.9(3) . . ?
C43 C44 N14 107.5(2) . . ?
C43 C44 C46 128.3(3) . . ?
O6 C50 O5 117.6(3) . . ?
O4 C50 O5 120.7(3) . . ?
O4 C50 O6 121.7(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C17 C22 123.8(3) . . ?
C18 C17 N6 107.4(2) . . ?
C18 C17 C22 128.6(3) . . ?
N12 C39 H39 108.5 . . ?
N12 C39 C41 109.7(3) . . ?
N12 C39 C40 110.8(3) . . ?
C41 C39 H39 108.5 . . ?
C40 C39 H39 108.5 . . ?
C40 C39 C41 110.6(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C19 H19 106.8 . . ?
N6 C19 C21 112.9(2) . . ?
N6 C19 C20 110.6(3) . . ?
C21 C19 H19 106.8 . . ?
C21 C19 C20 112.5(3) . . ?
C20 C19 H19 106.8 . . ?
N5 C24 H24 106.4 . . ?
N5 C24 C25 109.7(3) . . ?
N5 C24 C26 113.1(3) . . ?
C25 C24 H24 106.4 . . ?
C26 C24 H24 106.4 . . ?
C26 C24 C25 114.3(3) . . ?
N8 C28 H28 106.3 . . ?
N8 C28 C27 111.5(2) . . ?
N8 C28 C29 112.4(3) . . ?
C27 C28 H28 106.3 . . ?
C29 C28 H28 106.3 . . ?
C29 C28 C27 113.5(3) . . ?
N5 C18 C23 124.0(3) . . ?
C17 C18 N5 107.3(2) . . ?
C17 C18 C23 128.6(3) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C2 H2 105.2 . . ?
N2 C2 C1 112.4(2) . . ?
N2 C2 C3 111.8(2) . . ?
C1 C2 H2 105.2 . . ?
C1 C2 C3 115.9(3) . . ?
C3 C2 H2 105.2 . . ?
N13 C59 H59 106.7 . . ?
N13 C59 C60 111.8(3) . . ?
N13 C59 C61 110.6(3) . . ?
C60 C59 H59 106.7 . . ?
C60 C59 C61 113.9(3) . . ?
C61 C59 H59 106.7 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C62 O3 117.9(3) . . ?
O1 C62 O2 124.2(3) . . ?
O2 C62 O3 117.9(3) . . ?
N7 C13 H13 108.2 . . ?
N7 C13 C15 108.8(3) . . ?
N7 C13 C14 111.9(3) . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 111.3(3) . . ?
H01A O01E H01B 86.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C35 H35 105.0 . . ?
N9 C35 C37 111.7(3) . . ?
N9 C35 C36 113.2(3) . . ?
C37 C35 H35 105.0 . . ?
C36 C35 H35 105.0 . . ?
C36 C35 C37 115.8(3) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C2 C1 H1A 115.4 . . ?
C2 C1 H1B 105.7 . . ?
C2 C1 H1C 107.2 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 H10A 115.0 . . ?
C9 C10 H10B 103.4 . . ?
C9 C10 H10C 109.8 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N14 C47 C49 112.2(4) . . ?
C49A C47 N14 118.9(5) . . ?
C49A C47 C48 127.4(6) . . ?
C48 C47 N14 113.5(3) . . ?
C48 C47 C49 121.9(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 O7 C51 108.0 . . ?
O7 C54 H54A 110.1 . . ?
O7 C54 H54B 110.1 . . ?
O7 C54 C53 108.0 . . ?
H54A C54 H54B 108.4 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C52 C53 C54 108.0 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C53 C52 C51 108.0 . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
O7 C51 C52 108.0 . . ?
O7 C51 H51A 110.1 . . ?
O7 C51 H51B 110.1 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C58 O8 C55 108.0 . . ?
O8 C58 H58A 110.1 . . ?
O8 C58 H58B 110.1 . . ?
O8 C58 C57 108.0 . . ?
H58A C58 H58B 108.4 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
C58 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C56 C57 C58 108.0 . . ?
C56 C57 H57A 110.1 . . ?
C56 C57 H57B 110.1 . . ?
C57 C56 H56A 110.1 . . ?
C57 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C55 C56 C57 108.0 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
O8 C55 H55A 110.1 . . ?
O8 C55 H55B 110.1 . . ?
C56 C55 O8 108.0 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
C54A O7A C51A 108.0 . . ?
O7A C54A H54C 110.1 . . ?
O7A C54A H54D 110.1 . . ?
O7A C54A C53A 108.0 . . ?
H54C C54A H54D 108.4 . . ?
C53A C54A H54C 110.1 . . ?
C53A C54A H54D 110.1 . . ?
C54A C53A H53C 110.1 . . ?
C54A C53A H53D 110.1 . . ?
H53C C53A H53D 108.4 . . ?
C52A C53A C54A 108.0 . . ?
C52A C53A H53C 110.1 . . ?
C52A C53A H53D 110.1 . . ?
C53A C52A H52C 110.1 . . ?
C53A C52A H52D 110.1 . . ?
H52C C52A H52D 108.4 . . ?
C51A C52A C53A 108.0 . . ?
C51A C52A H52C 110.1 . . ?
C51A C52A H52D 110.1 . . ?
O7A C51A H51C 110.1 . . ?
O7A C51A H51D 110.1 . . ?
C52A C51A O7A 108.0 . . ?
C52A C51A H51C 110.1 . . ?
C52A C51A H51D 110.1 . . ?
H51C C51A H51D 108.4 . . ?
H58C C58A H58D 108.4 . . ?
O8A C58A H58C 110.1 . . ?
O8A C58A H58D 110.1 . . ?
C57A C58A H58C 110.1 . . ?
C57A C58A H58D 110.1 . . ?
C57A C58A O8A 108.0 . . ?
C55A O8A C58A 108.0 . . ?
O8A C55A H55C 110.1 . . ?
O8A C55A H55D 110.1 . . ?
H55C C55A H55D 108.4 . . ?
C56A C55A O8A 108.0 . . ?
C56A C55A H55C 110.1 . . ?
C56A C55A H55D 110.1 . . ?
C55A C56A H56C 110.1 . . ?
C55A C56A H56D 110.1 . . ?
C55A C56A C57A 108.0 . . ?
H56C C56A H56D 108.4 . . ?
C57A C56A H56C 110.1 . . ?
C57A C56A H56D 110.1 . . ?
C58A C57A C56A 108.0 . . ?
C58A C57A H57C 110.1 . . ?
C58A C57A H57D 110.1 . . ?
C56A C57A H57C 110.1 . . ?
C56A C57A H57D 110.1 . . ?
H57C C57A H57D 108.4 . . ?

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
N1 C5 C4 N2 -0.4(3) . . . . ?
N1 C5 C4 C7 179.4(2) . . . . ?
N6 C17 C18 N5 -0.1(3) . . . . ?
N6 C17 C18 C23 -175.4(3) . . . . ?
N9 C31 C30 N8 -0.2(3) . . . . ?
N9 C31 C30 C33 -179.3(3) . . . . ?
N13 C43 C44 N14 -0.6(3) . . . . ?
N13 C43 C44 C46 172.4(3) . . . . ?
C12 N3 C6 N1 -77.3(3) . . . . ?
C12 N3 C6 N2 114.5(3) . . . . ?
C12 N4 C16 N6 -122.7(3) . . . . ?
C12 N4 C16 N5 66.2(4) . . . . ?
C12 N7 C13 C15 155.2(3) . . . . ?
C12 N7 C13 C14 -81.4(4) . . . . ?
C6 N3 C12 N4 3.9(4) . . . . ?
C6 N3 C12 N7 -176.1(2) . . . . ?
C6 N1 C9 C11 121.4(3) . . . . ?
C6 N1 C9 C10 -111.1(3) . . . . ?
C6 N1 C5 C4 0.2(3) . . . . ?
C6 N1 C5 C8 -179.0(2) . . . . ?
C6 N2 C4 C5 0.5(3) . . . . ?
C6 N2 C4 C7 -179.4(2) . . . . ?
C6 N2 C2 C1 115.6(3) . . . . ?
C6 N2 C2 C3 -112.0(3) . . . . ?
C16 N4 C12 N3 -165.0(2) . . . . ?
C16 N4 C12 N7 14.9(4) . . . . ?
C16 N6 C17 C18 0.4(3) . . . . ?
C16 N6 C17 C22 -175.7(3) . . . . ?
C16 N6 C19 C21 126.5(3) . . . . ?
C16 N6 C19 C20 -106.6(3) . . . . ?
C16 N5 C24 C25 98.5(3) . . . . ?
C16 N5 C24 C26 -132.7(3) . . . . ?
C16 N5 C18 C17 -0.2(3) . . . . ?
C16 N5 C18 C23 175.4(3) . . . . ?
C38 N12 C39 C41 -148.9(3) . . . . ?
C38 N12 C39 C40 88.7(4) . . . . ?
C38 N11 C42 N13 90.7(3) . . . . ?
C38 N11 C42 N14 -97.9(3) . . . . ?
C38 N10 C32 N8 88.3(3) . . . . ?
C38 N10 C32 N9 -103.2(3) . . . . ?
C9 N1 C6 N3 7.0(4) . . . . ?
C9 N1 C6 N2 176.9(2) . . . . ?
C9 N1 C5 C4 -176.3(2) . . . . ?
C9 N1 C5 C8 4.5(4) . . . . ?
C32 N8 C30 C31 1.1(3) . . . . ?
C32 N8 C30 C33 -179.8(3) . . . . ?
C32 N8 C28 C27 -114.5(3) . . . . ?
C32 N8 C28 C29 116.7(3) . . . . ?
C32 N9 C31 C30 -0.7(3) . . . . ?
C32 N9 C31 C34 -178.2(3) . . . . ?
C32 N9 C35 C37 -106.9(3) . . . . ?
C32 N9 C35 C36 120.2(3) . . . . ?
C32 N10 C38 N12 179.0(2) . . . . ?
C32 N10 C38 N11 0.3(4) . . . . ?
C5 N1 C6 N3 -169.7(2) . . . . ?
C5 N1 C6 N2 0.1(3) . . . . ?
C5 N1 C9 C11 -62.5(3) . . . . ?
C5 N1 C9 C10 65.0(3) . . . . ?
C4 N2 C6 N3 169.9(2) . . . . ?
C4 N2 C6 N1 -0.4(3) . . . . ?
C4 N2 C2 C1 -66.7(4) . . . . ?
C4 N2 C2 C3 65.7(4) . . . . ?
C42 N11 C38 N12 0.6(4) . . . . ?
C42 N11 C38 N10 179.2(2) . . . . ?
C42 N13 C43 C44 -0.6(3) . . . . ?
C42 N13 C43 C45 173.0(3) . . . . ?
C42 N13 C59 C60 -117.9(3) . . . . ?
C42 N13 C59 C61 114.1(3) . . . . ?
C42 N14 C44 C43 1.6(3) . . . . ?
C42 N14 C44 C46 -171.8(3) . . . . ?
C42 N14 C47 C49 109.9(4) . . . . ?
C42 N14 C47 C49A 76.8(8) . . . . ?
C42 N14 C47 C48 -106.9(4) . . . . ?
C43 N13 C42 N11 174.3(2) . . . . ?
C43 N13 C42 N14 1.6(3) . . . . ?
C43 N13 C59 C60 62.0(4) . . . . ?
C43 N13 C59 C61 -66.0(4) . . . . ?
C31 N9 C32 N8 1.4(3) . . . . ?
C31 N9 C32 N10 -169.1(2) . . . . ?
C31 N9 C35 C37 67.4(4) . . . . ?
C31 N9 C35 C36 -65.5(4) . . . . ?
C30 N8 C32 N9 -1.5(3) . . . . ?
C30 N8 C32 N10 168.7(2) . . . . ?
C30 N8 C28 C27 67.1(4) . . . . ?
C30 N8 C28 C29 -61.6(4) . . . . ?
C44 N14 C42 N11 -174.7(2) . . . . ?
C44 N14 C42 N13 -1.9(3) . . . . ?
C44 N14 C47 C49 -67.0(5) . . . . ?
C44 N14 C47 C49A -100.2(8) . . . . ?
C44 N14 C47 C48 76.1(5) . . . . ?
C17 N6 C16 N4 -173.1(2) . . . . ?
C17 N6 C16 N5 -0.5(3) . . . . ?
C17 N6 C19 C21 -54.1(4) . . . . ?
C17 N6 C19 C20 72.9(4) . . . . ?
C39 N12 C38 N11 -176.4(3) . . . . ?
C39 N12 C38 N10 4.9(4) . . . . ?
C8 C5 C4 N2 178.8(3) . . . . ?
C8 C5 C4 C7 -1.4(5) . . . . ?
C19 N6 C16 N4 6.4(4) . . . . ?
C19 N6 C16 N5 179.0(2) . . . . ?
C19 N6 C17 C18 -179.1(3) . . . . ?
C19 N6 C17 C22 4.8(5) . . . . ?
C24 N5 C16 N4 1.5(4) . . . . ?
C24 N5 C16 N6 -170.9(2) . . . . ?
C24 N5 C18 C17 170.4(3) . . . . ?
C24 N5 C18 C23 -14.1(5) . . . . ?
C28 N8 C32 N9 179.9(2) . . . . ?
C28 N8 C32 N10 -9.9(4) . . . . ?
C28 N8 C30 C31 179.6(3) . . . . ?
C28 N8 C30 C33 -1.3(5) . . . . ?
C18 N5 C16 N4 172.8(3) . . . . ?
C18 N5 C16 N6 0.4(3) . . . . ?
C18 N5 C24 C25 -71.0(4) . . . . ?
C18 N5 C24 C26 57.8(4) . . . . ?
C34 C31 C30 N8 177.1(3) . . . . ?
C34 C31 C30 C33 -1.9(5) . . . . ?
C2 N2 C6 N3 -12.0(4) . . . . ?
C2 N2 C6 N1 177.7(2) . . . . ?
C2 N2 C4 C5 -177.4(2) . . . . ?
C2 N2 C4 C7 2.7(4) . . . . ?
C59 N13 C42 N11 -5.8(4) . . . . ?
C59 N13 C42 N14 -178.6(2) . . . . ?
C59 N13 C43 C44 179.5(3) . . . . ?
C59 N13 C43 C45 -6.9(5) . . . . ?
C45 C43 C44 N14 -173.9(3) . . . . ?
C45 C43 C44 C46 -0.9(6) . . . . ?
C13 N7 C12 N3 -3.6(4) . . . . ?
C13 N7 C12 N4 176.5(2) . . . . ?
C35 N9 C32 N8 176.7(2) . . . . ?
C35 N9 C32 N10 6.2(4) . . . . ?
C35 N9 C31 C30 -175.5(3) . . . . ?
C35 N9 C31 C34 7.0(4) . . . . ?
C47 N14 C42 N11 7.8(4) . . . . ?
C47 N14 C42 N13 -179.4(2) . . . . ?
C47 N14 C44 C43 178.9(3) . . . . ?
C47 N14 C44 C46 5.5(5) . . . . ?
C22 C17 C18 N5 175.7(3) . . . . ?
C22 C17 C18 C23 0.4(6) . . . . ?
O7 C54 C53 C52 0.0 . . . . ?
C54 O7 C51 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 O7 0.0 . . . . ?
C51 O7 C54 C53 0.0 . . . . ?
O8 C58 C57 C56 0.0 . . . . ?
C58 O8 C55 C56 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 O8 0.0 . . . . ?
C55 O8 C58 C57 0.0 . . . . ?
O7A C54A C53A C52A 0.0 . . . . ?
C54A O7A C51A C52A 0.0 . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C53A C52A C51A O7A 0.0 . . . . ?
C51A O7A C54A C53A 0.0 . . . . ?
C58A O8A C55A C56A 0.0 . . . . ?
O8A C58A C57A C56A 0.0 . . . . ?
O8A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C57A C58A O8A C55A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
