# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1849785'
loop_
_audit_author_name
_audit_author_address
'shan jiang'
;Jilin University
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H31 N O3'
_chemical_formula_sum            'C41 H31 N O3'
_chemical_formula_weight         585.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.057(2)
_cell_length_b                   19.813(4)
_cell_length_c                   11.851(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.567(3)
_cell_angle_gamma                90
_cell_volume                     3047.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22707
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22707
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7644
_reflns_number_gt                3099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7644
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.09984(19) 0.67921(13) 0.2589(2) 0.0488(6) Uani 1 1 d . . . . .
C2 C -0.02615(18) 0.72697(12) 0.3406(2) 0.0444(6) Uani 1 1 d . . . . .
C3 C -0.0613(2) 0.78260(14) 0.3854(2) 0.0590(7) Uani 1 1 d . . . . .
H3 H -0.1318 0.7889 0.3618 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0042(2) 0.82774(14) 0.4621(2) 0.0667(8) Uani 1 1 d . . . . .
H4 H -0.0212 0.8642 0.4916 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1095(2) 0.81907(13) 0.4963(2) 0.0631(8) Uani 1 1 d . . . . .
H5 H 0.1546 0.8505 0.5478 0.076 Uiso 1 1 calc R U . . .
C6 C 0.14817(19) 0.76465(12) 0.4553(2) 0.0523(7) Uani 1 1 d . . . . .
H6 H 0.2189 0.7594 0.4791 0.063 Uiso 1 1 calc R U . . .
C7 C 0.07991(17) 0.71701(11) 0.37709(19) 0.0419(6) Uani 1 1 d . . . . .
C8 C 0.05049(17) 0.61022(11) 0.26878(19) 0.0416(6) Uani 1 1 d . . . . .
C9 C 0.08908(19) 0.55122(13) 0.2362(2) 0.0559(7) Uani 1 1 d . . . . .
H9 H 0.1596 0.5462 0.2569 0.067 Uiso 1 1 calc R U . . .
C10 C 0.0228(2) 0.50111(14) 0.1740(3) 0.0717(8) Uani 1 1 d . . . . .
H10 H 0.0493 0.4618 0.1545 0.086 Uiso 1 1 calc R U . . .
C11 C -0.0826(2) 0.50728(14) 0.1393(2) 0.0696(8) Uani 1 1 d . . . . .
H11 H -0.1264 0.4726 0.0974 0.084 Uiso 1 1 calc R U . . .
C12 C -0.12100(19) 0.56479(14) 0.1674(2) 0.0568(7) Uani 1 1 d . . . . .
H12 H -0.1919 0.5693 0.1436 0.068 Uiso 1 1 calc R U . . .
C13 C -0.05613(17) 0.61769(12) 0.2317(2) 0.0448(6) Uani 1 1 d . . . . .
C14 C 0.22678(16) 0.65202(11) 0.3742(2) 0.0404(6) Uani 1 1 d . . . . .
C15 C 0.27817(17) 0.60695(12) 0.4655(2) 0.0468(6) Uani 1 1 d . . . . .
H15 H 0.2421 0.5819 0.5024 0.056 Uiso 1 1 calc R U . . .
C16 C 0.38336(17) 0.59878(12) 0.5024(2) 0.0470(6) Uani 1 1 d . . . . .
H16 H 0.4173 0.5681 0.5641 0.056 Uiso 1 1 calc R U . . .
C17 C 0.43939(16) 0.63550(11) 0.4493(2) 0.0412(6) Uani 1 1 d . . . . .
C18 C 0.38620(17) 0.68158(12) 0.3581(2) 0.0489(6) Uani 1 1 d . . . . .
H18 H 0.4222 0.7074 0.3221 0.059 Uiso 1 1 calc R U . . .
C19 C 0.28091(16) 0.68944(12) 0.3203(2) 0.0470(6) Uani 1 1 d . . . . .
H19 H 0.2464 0.7200 0.2585 0.056 Uiso 1 1 calc R U . . .
C20 C 0.55388(16) 0.62609(11) 0.4932(2) 0.0430(6) Uani 1 1 d . . . . .
C21 C 0.60734(15) 0.63278(12) 0.6283(2) 0.0419(6) Uani 1 1 d . . . . .
C22 C 0.58381(17) 0.68664(13) 0.6890(2) 0.0518(6) Uani 1 1 d . . . . .
H22 H 0.5349 0.7181 0.6440 0.062 Uiso 1 1 calc R U . . .
C23 C 0.63121(19) 0.69437(14) 0.8136(2) 0.0597(7) Uani 1 1 d . . . . .
H23 H 0.6154 0.7314 0.8516 0.072 Uiso 1 1 calc R U . . .
C24 C 0.70188(19) 0.64741(15) 0.8821(2) 0.0594(7) Uani 1 1 d . . . . .
H24 H 0.7339 0.6522 0.9664 0.071 Uiso 1 1 calc R U . . .
C25 C 0.72443(18) 0.59325(14) 0.8239(2) 0.0575(7) Uani 1 1 d . . . . .
H25 H 0.7718 0.5611 0.8696 0.069 Uiso 1 1 calc R U . . .
C26 C 0.67791(17) 0.58598(12) 0.6992(2) 0.0489(6) Uani 1 1 d . . . . .
H26 H 0.6942 0.5489 0.6619 0.059 Uiso 1 1 calc R U . . .
C27 C 0.60179(16) 0.61338(11) 0.4162(2) 0.0429(6) Uani 1 1 d . . . . .
C28 C 0.71705(16) 0.61285(11) 0.4588(2) 0.0381(5) Uani 1 1 d . . . . .
C29 C 0.77753(16) 0.66233(11) 0.5338(2) 0.0428(6) Uani 1 1 d . . . . .
H29 H 0.7464 0.6980 0.5576 0.051 Uiso 1 1 calc R U . . .
C30 C 0.88406(17) 0.65987(12) 0.5745(2) 0.0445(6) Uani 1 1 d . . . . .
H30 H 0.9238 0.6939 0.6247 0.053 Uiso 1 1 calc R U . . .
C31 C 0.93084(16) 0.60717(12) 0.5405(2) 0.0413(6) Uani 1 1 d . . . . .
C32 C 0.87237(17) 0.55746(12) 0.4640(2) 0.0469(6) Uani 1 1 d . . . . .
H32 H 0.9039 0.5219 0.4405 0.056 Uiso 1 1 calc R U . . .
C33 C 0.76576(17) 0.56122(11) 0.4223(2) 0.0453(6) Uani 1 1 d . . . . .
H33 H 0.7260 0.5284 0.3687 0.054 Uiso 1 1 calc R U . . .
C34 C 1.10003(18) 0.64385(15) 0.6684(2) 0.0748(9) Uani 1 1 d . . . . .
H34A H 1.0923 0.6892 0.6377 0.112 Uiso 1 1 d R U . . .
H34B H 1.1705 0.6300 0.6924 0.112 Uiso 1 1 d R U . . .
H34C H 1.0808 0.6420 0.7378 0.112 Uiso 1 1 d R U . . .
C35 C 0.54471(17) 0.60013(12) 0.2831(2) 0.0443(6) Uani 1 1 d . . . . .
C36 C 0.57729(17) 0.62950(12) 0.1975(2) 0.0493(6) Uani 1 1 d . . . . .
H36 H 0.6370 0.6554 0.2245 0.059 Uiso 1 1 calc R U . . .
C37 C 0.52323(18) 0.62119(13) 0.0733(2) 0.0571(7) Uani 1 1 d . . . . .
H37 H 0.5456 0.6420 0.0175 0.069 Uiso 1 1 calc R U . . .
C38 C 0.43558(19) 0.58158(14) 0.0328(2) 0.0598(7) Uani 1 1 d . . . . .
C39 C 0.4049(2) 0.54985(14) 0.1156(2) 0.0654(8) Uani 1 1 d . . . . .
H39 H 0.3469 0.5223 0.0883 0.079 Uiso 1 1 calc R U . . .
C40 C 0.45875(18) 0.55828(12) 0.2382(2) 0.0563(7) Uani 1 1 d . . . . .
H40 H 0.4374 0.5355 0.2930 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4048(2) 0.60004(18) -0.1772(3) 0.0953(11) Uani 1 1 d . . . . .
H41A H 0.4046 0.6483 -0.1698 0.143 Uiso 1 1 d R U . . .
H41B H 0.3574 0.5870 -0.2571 0.143 Uiso 1 1 d R U . . .
H41C H 0.4728 0.5850 -0.1657 0.143 Uiso 1 1 d R U . . .
N1 N 0.11705(13) 0.66101(9) 0.33578(16) 0.0414(5) Uani 1 1 d . . . . .
O1 O -0.19297(12) 0.69058(9) 0.21505(17) 0.0727(6) Uani 1 1 d . . . . .
O2 O 1.03558(11) 0.60004(9) 0.57566(15) 0.0617(5) Uani 1 1 d . . . . .
O3 O 0.37465(14) 0.57057(11) -0.08845(18) 0.0873(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.230(2) . ?
C1 C13 1.456(3) . ?
C1 C2 1.461(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.353(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(3) . ?
C6 H6 0.9300 . ?
C7 N1 1.393(3) . ?
C8 N1 1.396(3) . ?
C8 C13 1.399(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.368(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.375(3) . ?
C14 C19 1.382(3) . ?
C14 N1 1.442(2) . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(3) . ?
C17 C20 1.501(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C27 1.350(3) . ?
C20 C21 1.490(3) . ?
C21 C26 1.382(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C35 1.492(3) . ?
C27 C28 1.501(3) . ?
C28 C29 1.376(3) . ?
C28 C33 1.389(3) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(3) . ?
C30 H30 0.9300 . ?
C31 O2 1.375(2) . ?
C31 C32 1.377(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O2 1.421(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.391(3) . ?
C35 C40 1.392(3) . ?
C36 C37 1.384(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(3) . ?
C38 O3 1.379(3) . ?
C39 C40 1.366(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 O3 1.403(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
O1 C1 C13 122.1(2) . . ?
O1 C1 C2 122.0(2) . . ?
C13 C1 C2 115.9(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.0(2) . . ?
C7 C2 C1 121.0(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N1 C7 C2 120.2(2) . . ?
N1 C7 C6 120.8(2) . . ?
C2 C7 C6 119.0(2) . . ?
N1 C8 C13 120.4(2) . . ?
N1 C8 C9 120.8(2) . . ?
C13 C8 C9 118.8(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 119.0(2) . . ?
C8 C13 C1 120.8(2) . . ?
C12 C13 C1 120.2(2) . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 N1 120.3(2) . . ?
C19 C14 N1 120.0(2) . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 117.8(2) . . ?
C16 C17 C20 119.8(2) . . ?
C18 C17 C20 122.3(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C27 C20 C21 124.5(2) . . ?
C27 C20 C17 122.4(2) . . ?
C21 C20 C17 113.1(2) . . ?
C26 C21 C22 117.2(2) . . ?
C26 C21 C20 122.8(2) . . ?
C22 C21 C20 120.0(2) . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C20 C27 C35 122.8(2) . . ?
C20 C27 C28 121.8(2) . . ?
C35 C27 C28 115.3(2) . . ?
C29 C28 C33 118.0(2) . . ?
C29 C28 C27 122.1(2) . . ?
C33 C28 C27 119.8(2) . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 O2 124.5(2) . . ?
C30 C31 C32 120.3(2) . . ?
O2 C31 C32 115.2(2) . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C28 121.5(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 116.8(2) . . ?
C36 C35 C27 120.2(2) . . ?
C40 C35 C27 123.0(2) . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 O3 115.7(2) . . ?
C39 C38 C37 119.8(2) . . ?
O3 C38 C37 124.4(3) . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 121.7(2) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 H40 119.2 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7 N1 C8 120.96(18) . . ?
C7 N1 C14 119.17(18) . . ?
C8 N1 C14 119.52(18) . . ?
C31 O2 C34 117.55(19) . . ?
C38 O3 C41 118.0(2) . . ?

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 C1 C2 C3 9.5(4) . . . . ?
C13 C1 C2 C3 -171.1(2) . . . . ?
O1 C1 C2 C7 -172.0(2) . . . . ?
C13 C1 C2 C7 7.5(3) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C3 C2 C7 N1 178.6(2) . . . . ?
C1 C2 C7 N1 0.0(3) . . . . ?
C3 C2 C7 C6 -1.9(3) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C5 C6 C7 N1 -179.0(2) . . . . ?
C5 C6 C7 C2 1.4(3) . . . . ?
N1 C8 C9 C10 177.9(2) . . . . ?
C13 C8 C9 C10 -2.9(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
N1 C8 C13 C12 -178.2(2) . . . . ?
C9 C8 C13 C12 2.6(3) . . . . ?
N1 C8 C13 C1 1.9(3) . . . . ?
C9 C8 C13 C1 -177.4(2) . . . . ?
C11 C12 C13 C8 -0.9(4) . . . . ?
C11 C12 C13 C1 179.1(2) . . . . ?
O1 C1 C13 C8 171.0(2) . . . . ?
C2 C1 C13 C8 -8.4(3) . . . . ?
O1 C1 C13 C12 -8.9(4) . . . . ?
C2 C1 C13 C12 171.6(2) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
N1 C14 C15 C16 -179.6(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C20 179.0(2) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C20 C17 C18 C19 -179.5(2) . . . . ?
C17 C18 C19 C14 0.9(4) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
N1 C14 C19 C18 179.1(2) . . . . ?
C16 C17 C20 C27 128.9(3) . . . . ?
C18 C17 C20 C27 -52.9(3) . . . . ?
C16 C17 C20 C21 -51.6(3) . . . . ?
C18 C17 C20 C21 126.7(2) . . . . ?
C27 C20 C21 C26 -49.7(3) . . . . ?
C17 C20 C21 C26 130.8(2) . . . . ?
C27 C20 C21 C22 133.0(2) . . . . ?
C17 C20 C21 C22 -46.6(3) . . . . ?
C26 C21 C22 C23 2.2(3) . . . . ?
C20 C21 C22 C23 179.7(2) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 C25 -1.4(3) . . . . ?
C20 C21 C26 C25 -178.9(2) . . . . ?
C21 C20 C27 C35 173.6(2) . . . . ?
C17 C20 C27 C35 -6.9(3) . . . . ?
C21 C20 C27 C28 -7.5(4) . . . . ?
C17 C20 C27 C28 172.0(2) . . . . ?
C20 C27 C28 C29 -45.4(3) . . . . ?
C35 C27 C28 C29 133.6(2) . . . . ?
C20 C27 C28 C33 134.8(2) . . . . ?
C35 C27 C28 C33 -46.2(3) . . . . ?
C33 C28 C29 C30 -1.7(3) . . . . ?
C27 C28 C29 C30 178.4(2) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 O2 180.0(2) . . . . ?
C29 C30 C31 C32 1.4(3) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
O2 C31 C32 C33 -179.0(2) . . . . ?
C31 C32 C33 C28 -1.9(3) . . . . ?
C29 C28 C33 C32 2.9(3) . . . . ?
C27 C28 C33 C32 -177.3(2) . . . . ?
C20 C27 C35 C36 137.1(2) . . . . ?
C28 C27 C35 C36 -41.9(3) . . . . ?
C20 C27 C35 C40 -43.6(3) . . . . ?
C28 C27 C35 C40 137.4(2) . . . . ?
C40 C35 C36 C37 4.1(4) . . . . ?
C27 C35 C36 C37 -176.6(2) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
C36 C37 C38 C39 -1.6(4) . . . . ?
C36 C37 C38 O3 178.9(2) . . . . ?
O3 C38 C39 C40 -178.9(2) . . . . ?
C37 C38 C39 C40 1.6(4) . . . . ?
C38 C39 C40 C35 1.4(4) . . . . ?
C36 C35 C40 C39 -4.1(4) . . . . ?
C27 C35 C40 C39 176.6(2) . . . . ?
C2 C7 N1 C8 -7.1(3) . . . . ?
C6 C7 N1 C8 173.4(2) . . . . ?
C2 C7 N1 C14 179.7(2) . . . . ?
C6 C7 N1 C14 0.1(3) . . . . ?
C13 C8 N1 C7 6.2(3) . . . . ?
C9 C8 N1 C7 -174.6(2) . . . . ?
C13 C8 N1 C14 179.4(2) . . . . ?
C9 C8 N1 C14 -1.4(3) . . . . ?
C15 C14 N1 C7 101.5(3) . . . . ?
C19 C14 N1 C7 -77.7(3) . . . . ?
C15 C14 N1 C8 -71.9(3) . . . . ?
C19 C14 N1 C8 109.0(2) . . . . ?
C30 C31 O2 C34 10.6(3) . . . . ?
C32 C31 O2 C34 -170.8(2) . . . . ?
C39 C38 O3 C41 -177.8(3) . . . . ?
C37 C38 O3 C41 1.7(4) . . . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.193
_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_qqk0525_sq
_database_code_depnum_ccdc_archive 'CCDC 1849786'
loop_
_audit_author_name
_audit_author_address
'shan jiang'
;Jilin University
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H31 N O3, 0.5 (C4 H8 O2), 0.5(C5 H12)'
_chemical_formula_sum            'C45.50 H41 N O4'
_chemical_formula_weight         665.79

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.277(2)
_cell_length_b                   10.359(2)
_cell_length_c                   16.047(3)
_cell_angle_alpha                96.13(3)
_cell_angle_beta                 93.45(3)
_cell_angle_gamma                94.20(3)
_cell_volume                     1690.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16588
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13332
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5924
_reflns_number_gt                2536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1066P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5924
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0500(4) 0.6814(3) 0.0876(2) 0.0523(9) Uani 1 1 d . . . . .
C2 C -0.0703(3) 0.5972(3) 0.0836(2) 0.0493(8) Uani 1 1 d . . . . .
C3 C -0.1858(4) 0.6369(4) 0.0493(2) 0.0679(11) Uani 1 1 d . . . . .
H3 H -0.1846 0.7168 0.0277 0.082 Uiso 1 1 calc R U . . .
C4 C -0.3008(5) 0.5621(5) 0.0464(3) 0.0788(12) Uani 1 1 d . . . . .
H4 H -0.3772 0.5905 0.0230 0.095 Uiso 1 1 calc R U . . .
C5 C -0.3030(4) 0.4437(4) 0.0787(3) 0.0734(11) Uani 1 1 d . . . . .
H5 H -0.3815 0.3924 0.0767 0.088 Uiso 1 1 calc R U . . .
C6 C -0.1917(3) 0.4003(3) 0.1137(2) 0.0587(10) Uani 1 1 d . . . . .
H6 H -0.1952 0.3209 0.1359 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0716(3) 0.4769(3) 0.1160(2) 0.0461(8) Uani 1 1 d . . . . .
C8 C 0.1620(3) 0.5075(3) 0.1515(2) 0.0458(8) Uani 1 1 d . . . . .
C9 C 0.2781(3) 0.4607(3) 0.1805(2) 0.0568(9) Uani 1 1 d . . . . .
H9 H 0.2760 0.3792 0.1998 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3949(4) 0.5327(4) 0.1810(2) 0.0702(11) Uani 1 1 d . . . . .
H10 H 0.4712 0.4995 0.2005 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4009(4) 0.6536(4) 0.1530(3) 0.0774(12) Uani 1 1 d . . . . .
H11 H 0.4808 0.7022 0.1537 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2892(4) 0.7016(4) 0.1243(2) 0.0681(11) Uani 1 1 d . . . . .
H12 H 0.2939 0.7837 0.1057 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1665(3) 0.6309(3) 0.1218(2) 0.0496(9) Uani 1 1 d . . . . .
C14 C 0.0370(3) 0.3164(3) 0.1912(2) 0.0450(8) Uani 1 1 d . . . . .
C15 C 0.0208(4) 0.1965(3) 0.1433(2) 0.0544(9) Uani 1 1 d . . . . .
H15 H 0.0107 0.1914 0.0850 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0199(4) 0.0840(3) 0.1827(2) 0.0583(10) Uani 1 1 d . . . . .
H16 H 0.0063 0.0032 0.1508 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0391(3) 0.0904(3) 0.2698(2) 0.0496(9) Uani 1 1 d . . . . .
C18 C 0.0548(3) 0.2111(3) 0.3160(2) 0.0518(9) Uani 1 1 d . . . . .
H18 H 0.0680 0.2167 0.3742 0.062 Uiso 1 1 calc R U . . .
C19 C 0.0513(3) 0.3246(3) 0.2773(2) 0.0488(8) Uani 1 1 d . . . . .
H19 H 0.0586 0.4054 0.3094 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0463(3) -0.0328(3) 0.3107(2) 0.0510(9) Uani 1 1 d . . . . .
C21 C -0.0799(3) -0.1131(3) 0.3089(2) 0.0511(9) Uani 1 1 d . . . . .
C22 C -0.1920(4) -0.0551(3) 0.3335(3) 0.0712(12) Uani 1 1 d . . . . .
H22 H -0.1871 0.0339 0.3502 0.085 Uiso 1 1 calc R U . . .
C23 C -0.3102(4) -0.1285(4) 0.3334(3) 0.0850(13) Uani 1 1 d . . . . .
H23 H -0.3839 -0.0881 0.3499 0.102 Uiso 1 1 calc R U . . .
C24 C -0.3196(4) -0.2589(4) 0.3093(3) 0.0788(12) Uani 1 1 d . . . . .
H24 H -0.3987 -0.3080 0.3107 0.095 Uiso 1 1 calc R U . . .
C25 C -0.2105(5) -0.3180(4) 0.2827(2) 0.0775(12) Uani 1 1 d . . . . .
H25 H -0.2171 -0.4068 0.2647 0.093 Uiso 1 1 calc R U . . .
C26 C -0.0917(4) -0.2457(3) 0.2828(2) 0.0625(10) Uani 1 1 d . . . . .
H26 H -0.0189 -0.2864 0.2650 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1614(4) -0.0646(3) 0.3445(2) 0.0517(9) Uani 1 1 d . . . . .
C28 C 0.1758(3) -0.1833(3) 0.3885(2) 0.0492(9) Uani 1 1 d . . . . .
C29 C 0.0938(4) -0.2192(3) 0.4492(2) 0.0588(10) Uani 1 1 d . . . . .
H29 H 0.0291 -0.1656 0.4655 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1061(4) -0.3322(3) 0.4857(2) 0.0648(11) Uani 1 1 d . . . . .
H30 H 0.0502 -0.3544 0.5263 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2016(4) -0.4125(3) 0.4619(2) 0.0574(10) Uani 1 1 d . . . . .
C32 C 0.2856(4) -0.3791(3) 0.4031(2) 0.0589(10) Uani 1 1 d . . . . .
H32 H 0.3512 -0.4324 0.3876 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2712(4) -0.2649(3) 0.3672(2) 0.0606(10) Uani 1 1 d . . . . .
H33 H 0.3281 -0.2425 0.3273 0.073 Uiso 1 1 calc R U . . .
C34 C 0.3014(5) -0.6087(4) 0.4826(3) 0.0938(15) Uani 1 1 d . . . . .
H34A H 0.2957 -0.6362 0.4233 0.141 Uiso 1 1 calc R U . . .
H34B H 0.2896 -0.6835 0.5127 0.141 Uiso 1 1 calc R U . . .
H34C H 0.3858 -0.5642 0.4990 0.141 Uiso 1 1 calc R U . . .
C35 C 0.2899(8) 0.0221(10) 0.3532(4) 0.047(3) Uani 0.5 1 d G . P A 1
C36 C 0.3579(8) 0.0578(9) 0.4307(3) 0.048(2) Uani 0.5 1 d G . P A 1
H36 H 0.3261 0.0283 0.4789 0.058 Uiso 0.5 1 calc R U P A 1
C37 C 0.4735(6) 0.1378(7) 0.4362(3) 0.059(3) Uani 0.5 1 d G . P A 1
H37 H 0.5190 0.1617 0.4880 0.071 Uiso 0.5 1 calc R U P A 1
C38 C 0.5210(5) 0.1820(6) 0.3641(3) 0.045(2) Uani 0.5 1 d G . P A 1
C39 C 0.4530(6) 0.1462(7) 0.2866(3) 0.049(2) Uani 0.5 1 d G . P A 1
H39 H 0.4848 0.1758 0.2384 0.059 Uiso 0.5 1 calc R U P A 1
C40 C 0.3374(7) 0.0663(8) 0.2811(3) 0.048(2) Uani 0.5 1 d G . P A 1
H40 H 0.2919 0.0423 0.2293 0.057 Uiso 0.5 1 calc R U P A 1
O3 O 0.6293(7) 0.2606(7) 0.3730(6) 0.080(2) Uani 0.5 1 d . . P A 1
C41 C 0.6878(14) 0.3061(15) 0.3028(12) 0.078(5) Uani 0.5 1 d . . P A 1
H41A H 0.6973 0.2355 0.2602 0.117 Uiso 0.5 1 d R U P A 1
H41B H 0.7725 0.3472 0.3223 0.117 Uiso 0.5 1 d R U P A 1
H41C H 0.6356 0.3685 0.2797 0.117 Uiso 0.5 1 d R U P A 1
C35' C 0.2845(8) 0.0093(10) 0.3246(6) 0.056(3) Uani 0.5 1 d G . P A 2
C36' C 0.3657(9) 0.0656(9) 0.3933(5) 0.075(3) Uani 0.5 1 d G . P A 2
H36' H 0.3462 0.0499 0.4473 0.090 Uiso 0.5 1 calc R U P A 2
C37' C 0.4762(7) 0.1453(8) 0.3812(6) 0.109(6) Uani 0.5 1 d G . P A 2
H37' H 0.5305 0.1830 0.4271 0.130 Uiso 0.5 1 calc R U P A 2
C38' C 0.5054(6) 0.1688(7) 0.3004(7) 0.099(6) Uani 0.5 1 d G . P A 2
C39' C 0.4242(8) 0.1125(8) 0.2317(6) 0.091(3) Uani 0.5 1 d G . P A 2
H39' H 0.4438 0.1283 0.1777 0.110 Uiso 0.5 1 calc R U P A 2
C40' C 0.3137(8) 0.0328(9) 0.2438(5) 0.076(3) Uani 0.5 1 d G . P A 2
H40' H 0.2594 -0.0049 0.1979 0.092 Uiso 0.5 1 calc R U P A 2
O3' O 0.6097(11) 0.2480(10) 0.2698(6) 0.142(3) Uani 0.5 1 d . . P A 2
C41' C 0.684(3) 0.312(3) 0.3421(15) 0.160(15) Uani 0.5 1 d . . P A 2
H41D H 0.6202 0.3510 0.3762 0.240 Uiso 0.5 1 d R U P A 2
H41E H 0.7509 0.3771 0.3330 0.240 Uiso 0.5 1 d R U P A 2
H41F H 0.7215 0.2449 0.3701 0.240 Uiso 0.5 1 d R U P A 2
N1 N 0.0426(3) 0.4344(2) 0.15115(16) 0.0456(7) Uani 1 1 d . . . . .
O1 O 0.0528(3) 0.7917(2) 0.06261(16) 0.0754(8) Uani 1 1 d . . . . .
O2 O 0.2043(3) -0.5248(2) 0.50109(19) 0.0846(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.250(3) . ?
C1 C13 1.443(5) . ?
C1 C2 1.455(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.400(4) . ?
C3 C4 1.360(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.393(4) . ?
C8 N1 1.393(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.365(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9300 . ?
C14 C19 1.375(4) . ?
C14 C15 1.383(4) . ?
C14 N1 1.439(3) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 C20 1.501(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C27 1.349(5) . ?
C20 C21 1.486(5) . ?
C21 C26 1.387(4) . ?
C21 C22 1.395(5) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.493(4) . ?
C27 C35' 1.500(6) . ?
C27 C35 1.532(5) . ?
C28 C33 1.376(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.374(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(5) . ?
C31 O2 1.381(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O2 1.396(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 O3 1.321(7) . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
O3 C41 1.42(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C35' C36' 1.3900 . ?
C35' C40' 1.3900 . ?
C36' C37' 1.3900 . ?
C36' H36' 0.9300 . ?
C37' C38' 1.3900 . ?
C37' H37' 0.9300 . ?
C38' C39' 1.3900 . ?
C38' O3' 1.444(12) . ?
C39' C40' 1.3900 . ?
C39' H39' 0.9300 . ?
C40' H40' 0.9300 . ?
O3' C41' 1.42(2) . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9599 . ?
C41' H41F 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
O1 C1 C13 121.6(3) . . ?
O1 C1 C2 121.9(3) . . ?
C13 C1 C2 116.5(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 120.6(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N1 C7 C2 120.7(3) . . ?
N1 C7 C6 120.5(3) . . ?
C2 C7 C6 118.7(3) . . ?
N1 C8 C9 121.1(3) . . ?
N1 C8 C13 119.9(3) . . ?
C9 C8 C13 119.0(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 117.8(3) . . ?
C12 C13 C1 121.0(3) . . ?
C8 C13 C1 121.2(3) . . ?
C19 C14 C15 120.6(3) . . ?
C19 C14 N1 119.1(3) . . ?
C15 C14 N1 120.3(3) . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 C20 121.7(3) . . ?
C16 C17 C20 119.7(3) . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.4(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C27 C20 C21 124.8(3) . . ?
C27 C20 C17 120.4(3) . . ?
C21 C20 C17 114.8(3) . . ?
C26 C21 C22 117.8(3) . . ?
C26 C21 C20 122.2(3) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C20 C27 C28 123.6(3) . . ?
C20 C27 C35' 118.3(5) . . ?
C28 C27 C35' 117.2(5) . . ?
C20 C27 C35 125.3(5) . . ?
C28 C27 C35 110.7(5) . . ?
C33 C28 C29 117.0(3) . . ?
C33 C28 C27 119.8(3) . . ?
C29 C28 C27 123.1(3) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 O2 124.4(3) . . ?
C30 C31 O2 115.3(3) . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C28 C33 C32 122.5(3) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C27 121.6(4) . . ?
C40 C35 C27 118.3(4) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
O3 C38 C39 122.3(5) . . ?
O3 C38 C37 117.7(5) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C38 O3 C41 121.6(10) . . ?
O3 C41 H41A 111.2 . . ?
O3 C41 H41B 107.4 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.9 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36' C35' C40' 120.0 . . ?
C36' C35' C27 115.9(5) . . ?
C40' C35' C27 123.8(5) . . ?
C35' C36' C37' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C38' C37' C36' 120.0 . . ?
C38' C37' H37' 120.0 . . ?
C36' C37' H37' 120.0 . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' O3' 131.9(8) . . ?
C39' C38' O3' 108.1(8) . . ?
C40' C39' C38' 120.0 . . ?
C40' C39' H39' 120.0 . . ?
C38' C39' H39' 120.0 . . ?
C39' C40' C35' 120.0 . . ?
C39' C40' H40' 120.0 . . ?
C35' C40' H40' 120.0 . . ?
C41' O3' C38' 106.1(14) . . ?
O3' C41' H41D 104.8 . . ?
O3' C41' H41E 116.9 . . ?
H41D C41' H41E 109.5 . . ?
O3' C41' H41F 106.4 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C7 N1 C8 120.9(2) . . ?
C7 N1 C14 119.8(2) . . ?
C8 N1 C14 119.2(3) . . ?
C31 O2 C34 118.6(3) . . ?

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 C1 C2 C3 1.7(5) . . . . ?
C13 C1 C2 C3 -178.1(3) . . . . ?
O1 C1 C2 C7 -176.8(3) . . . . ?
C13 C1 C2 C7 3.4(4) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -178.3(3) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C3 C2 C7 N1 -179.8(3) . . . . ?
C1 C2 C7 N1 -1.3(5) . . . . ?
C3 C2 C7 C6 -0.9(5) . . . . ?
C1 C2 C7 C6 177.6(3) . . . . ?
C5 C6 C7 N1 -179.8(3) . . . . ?
C5 C6 C7 C2 1.2(5) . . . . ?
N1 C8 C9 C10 -179.8(3) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
C11 C12 C13 C1 -177.2(4) . . . . ?
N1 C8 C13 C12 179.3(3) . . . . ?
C9 C8 C13 C12 -0.9(5) . . . . ?
N1 C8 C13 C1 -2.5(5) . . . . ?
C9 C8 C13 C1 177.2(3) . . . . ?
O1 C1 C13 C12 -3.3(5) . . . . ?
C2 C1 C13 C12 176.5(3) . . . . ?
O1 C1 C13 C8 178.7(3) . . . . ?
C2 C1 C13 C8 -1.5(4) . . . . ?
C19 C14 C15 C16 -0.4(5) . . . . ?
N1 C14 C15 C16 177.9(3) . . . . ?
C14 C15 C16 C17 -2.0(5) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C15 C16 C17 C20 -176.0(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C20 C17 C18 C19 178.3(3) . . . . ?
C15 C14 C19 C18 2.6(5) . . . . ?
N1 C14 C19 C18 -175.7(3) . . . . ?
C17 C18 C19 C14 -2.6(5) . . . . ?
C18 C17 C20 C27 -70.0(5) . . . . ?
C16 C17 C20 C27 108.1(4) . . . . ?
C18 C17 C20 C21 110.8(4) . . . . ?
C16 C17 C20 C21 -71.1(4) . . . . ?
C27 C20 C21 C26 -48.3(5) . . . . ?
C17 C20 C21 C26 130.8(3) . . . . ?
C27 C20 C21 C22 132.2(4) . . . . ?
C17 C20 C21 C22 -48.7(4) . . . . ?
C26 C21 C22 C23 1.3(6) . . . . ?
C20 C21 C22 C23 -179.2(4) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
C23 C24 C25 C26 1.8(6) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C22 C21 C26 C25 -1.2(5) . . . . ?
C20 C21 C26 C25 179.3(3) . . . . ?
C21 C20 C27 C28 -2.8(5) . . . . ?
C17 C20 C27 C28 178.1(3) . . . . ?
C21 C20 C27 C35' 166.3(5) . . . . ?
C17 C20 C27 C35' -12.8(6) . . . . ?
C21 C20 C27 C35 -174.8(5) . . . . ?
C17 C20 C27 C35 6.2(6) . . . . ?
C20 C27 C28 C33 130.4(4) . . . . ?
C35' C27 C28 C33 -38.9(6) . . . . ?
C35 C27 C28 C33 -56.7(5) . . . . ?
C20 C27 C28 C29 -47.5(5) . . . . ?
C35' C27 C28 C29 143.3(5) . . . . ?
C35 C27 C28 C29 125.5(5) . . . . ?
C33 C28 C29 C30 -0.9(6) . . . . ?
C27 C28 C29 C30 177.0(4) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C29 C30 C31 O2 -178.8(4) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
O2 C31 C32 C33 178.8(4) . . . . ?
C29 C28 C33 C32 0.8(6) . . . . ?
C27 C28 C33 C32 -177.1(3) . . . . ?
C31 C32 C33 C28 0.1(6) . . . . ?
C20 C27 C35 C36 122.9(5) . . . . ?
C28 C27 C35 C36 -49.9(7) . . . . ?
C20 C27 C35 C40 -56.4(8) . . . . ?
C28 C27 C35 C40 130.7(5) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C27 C35 C36 C37 -179.3(9) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 O3 178.2(8) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
O3 C38 C39 C40 -178.1(9) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C27 C35 C40 C39 179.3(9) . . . . ?
C39 C38 O3 C41 -4.6(13) . . . . ?
C37 C38 O3 C41 177.3(10) . . . . ?
C20 C27 C35' C36' 126.0(5) . . . . ?
C28 C27 C35' C36' -64.2(7) . . . . ?
C20 C27 C35' C40' -48.1(8) . . . . ?
C28 C27 C35' C40' 121.7(6) . . . . ?
C40' C35' C36' C37' 0.0 . . . . ?
C27 C35' C36' C37' -174.4(9) . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
C36' C37' C38' O3' 178.5(10) . . . . ?
C37' C38' C39' C40' 0.0 . . . . ?
O3' C38' C39' C40' -178.8(8) . . . . ?
C38' C39' C40' C35' 0.0 . . . . ?
C36' C35' C40' C39' 0.0 . . . . ?
C27 C35' C40' C39' 173.9(10) . . . . ?
C37' C38' O3' C41' -3.4(17) . . . . ?
C39' C38' O3' C41' 175.2(13) . . . . ?
C2 C7 N1 C8 -2.9(4) . . . . ?
C6 C7 N1 C8 178.2(3) . . . . ?
C2 C7 N1 C14 174.2(3) . . . . ?
C6 C7 N1 C14 -4.7(4) . . . . ?
C9 C8 N1 C7 -174.9(3) . . . . ?
C13 C8 N1 C7 4.8(4) . . . . ?
C9 C8 N1 C14 8.0(4) . . . . ?
C13 C8 N1 C14 -172.3(3) . . . . ?
C19 C14 N1 C7 -106.2(4) . . . . ?
C15 C14 N1 C7 75.4(4) . . . . ?
C19 C14 N1 C8 70.9(4) . . . . ?
C15 C14 N1 C8 -107.4(4) . . . . ?
C32 C31 O2 C34 2.5(6) . . . . ?
C30 C31 O2 C34 -177.7(4) . . . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.058



