# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_160708_pzx_2_9236
_database_code_depnum_ccdc_archive 'CCDC 1521109'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H29 N O2'
_chemical_formula_sum            'C42 H29 N O2'
_chemical_formula_weight         579.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4456(6)
_cell_length_b                   9.9577(6)
_cell_length_c                   16.2906(10)
_cell_angle_alpha                102.183(5)
_cell_angle_beta                 93.914(5)
_cell_angle_gamma                93.086(5)
_cell_volume                     1490.57(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      29.5349
_cell_measurement_theta_min      3.2152
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9365
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      170.2
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0382016000
_diffrn_orient_matrix_UB_12      -0.0654227000
_diffrn_orient_matrix_UB_13      -0.0105414000
_diffrn_orient_matrix_UB_21      0.0560981000
_diffrn_orient_matrix_UB_22      -0.0274236000
_diffrn_orient_matrix_UB_23      -0.0236742000
_diffrn_orient_matrix_UB_31      0.0329684000
_diffrn_orient_matrix_UB_32      -0.0174459000
_diffrn_orient_matrix_UB_33      0.0364121000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3958
_reflns_number_total             5409
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0386P)²+1.9913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1896
_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. 
;
_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. Restrained distances
 C39-C41
 2.4 with sigma of 0.04
 C40-C36
 2.4 with sigma of 0.04
 C41-C37
 2.4 with sigma of 0.04
 C36-C38
 2.4 with sigma of 0.04
 C37-C39
 2.4 with sigma of 0.04
 C38-C40
 2.4 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C23 \\sim C22A \\sim C36A \\sim C36 \\sim C37A \\sim C38A \\sim C39A \\sim C40A
\\sim C41A \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37 \\sim C22 \\sim
C23A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C22A)=Sof(C23A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C36A)=Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(C36)=Sof(C23)=Sof(C41)=Sof(H41)=Sof(C37)=Sof(H37)=Sof(C22)=Sof(C39)=
 Sof(H39)=Sof(C38)=Sof(H38)=Sof(C40)=Sof(H40)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C21(H21), C12(H12), C1(H1), C17(H17), C2(H2), C20(H20), C8(H8),
 C5(H5), C4(H4), C18(H18), C25(H25), C34(H34), C29(H29), C35(H35), C31(H31),
 C28(H28), C41(H41), C26(H26), C37(H37), C27(H27), C32(H32), C33(H33), C39(H39),
  C38(H38), C40(H40), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.9178(2) 0.5746(2) 0.12076(13) 0.0389(5) Uani 1 d . . .
O2 O 0.2232(3) 0.8367(3) -0.18212(16) 0.0538(7) Uani 1 d . . .
C10 C 1.0224(3) 0.7022(3) 0.03869(18) 0.0369(7) Uani 1 d . . .
C13 C 1.0614(3) 0.5828(3) 0.14055(19) 0.0364(7) Uani 1 d . . .
C9 C 1.0198(4) 0.7831(4) -0.0217(2) 0.0444(8) Uani 1 d . . .
H9 H 1.1055 0.8217 -0.0372 0.053 Uiso 1 calc . . R
C3 C 0.3572(4) 0.8235(4) -0.1486(2) 0.0429(8) Uani 1 d . . .
C16 C 1.1087(3) 0.5214(3) 0.21037(19) 0.0356(7) Uani 1 d . . .
C21 C 1.2420(3) 0.5579(3) 0.25283(19) 0.0386(7) Uani 1 d . . .
H21 H 1.3074 0.6171 0.2330 0.046 Uiso 1 calc . . R
C12 C 0.7622(4) 0.6671(3) 0.0230(2) 0.0406(8) Uani 1 d . . .
H12 H 0.6771 0.6274 0.0386 0.049 Uiso 1 calc . . R
C14 C 1.1298(3) 0.6570(3) 0.09149(19) 0.0361(7) Uani 1 d . . .
C11 C 0.8939(4) 0.6476(3) 0.05833(19) 0.0398(8) Uani 1 d . . .
N1 N 1.3990(3) 0.7115(3) 0.09310(19) 0.0551(8) Uani 1 d . . .
C7 C 0.7606(4) 0.7485(3) -0.03723(19) 0.0407(8) Uani 1 d . . .
C42 C 1.2788(4) 0.6862(3) 0.0925(2) 0.0400(8) Uani 1 d . . .
C1 C 0.5892(4) 0.9051(4) -0.0860(2) 0.0472(9) Uani 1 d . . .
H1 H 0.6590 0.9796 -0.0670 0.057 Uiso 1 calc . . R
C17 C 1.0165(4) 0.4303(3) 0.2392(2) 0.0448(8) Uani 1 d . . .
H17 H 0.9252 0.4031 0.2105 0.054 Uiso 1 calc . . R
C6 C 0.6228(4) 0.7745(3) -0.07789(19) 0.0404(8) Uani 1 d . . .
C36 C 1.269(2) 0.546(2) 0.5170(19) 0.0400(15) Uani 0.519(4) d A 1 D
C2 C 0.4588(4) 0.9315(4) -0.1203(2) 0.0462(8) Uani 1 d . . .
H2 H 0.4392 1.0225 -0.1244 0.055 Uiso 1 calc . . R
C20 C 1.2805(4) 0.5087(4) 0.3237(2) 0.0447(8) Uani 1 d A . .
H20 H 1.3709 0.5370 0.3534 0.054 Uiso 1 calc . . R
C8 C 0.8892(4) 0.8055(3) -0.0582(2) 0.0443(8) Uani 1 d . . .
H8 H 0.8862 0.8614 -0.0989 0.053 Uiso 1 calc . . R
C5 C 0.5186(4) 0.6678(4) -0.1073(2) 0.0496(9) Uani 1 d . . .
H5 H 0.5377 0.5768 -0.1029 0.059 Uiso 1 calc . . R
C4 C 0.3887(4) 0.6916(4) -0.1427(2) 0.0541(10) Uani 1 d . . .
H4 H 0.3198 0.6169 -0.1633 0.065 Uiso 1 calc . . R
C18 C 1.0570(4) 0.3799(4) 0.3083(3) 0.0578(11) Uani 1 d A . .
H18 H 0.9934 0.3172 0.3266 0.069 Uiso 1 calc . . R
C25 C 1.2565(4) 0.1273(4) 0.3085(3) 0.0579(10) Uani 1 d A . .
H25 H 1.3089 0.1923 0.2853 0.069 Uiso 1 calc . . R
C19 C 1.1884(4) 0.4182(4) 0.3522(3) 0.0566(10) Uani 1 d . . .
C15 C 0.1822(4) 0.9719(4) -0.1848(3) 0.0621(11) Uani 1 d . . .
H15A H 0.2448 1.0132 -0.2197 0.093 Uiso 1 calc . . GR
H15B H 0.1900 1.0289 -0.1276 0.093 Uiso 1 calc . . GR
H15C H 0.0836 0.9662 -0.2090 0.093 Uiso 1 calc . . GR
C24 C 1.2129(4) 0.1652(4) 0.3879(2) 0.0540(10) Uani 1 d . . .
C34 C 1.2930(7) 0.2840(5) 0.6974(3) 0.0894(18) Uani 1 d . . .
H34 H 1.2495 0.3101 0.7487 0.107 Uiso 1 calc . . R
C29 C 1.1426(5) 0.0657(5) 0.4198(2) 0.0772(14) Uani 1 d A . .
H29 H 1.1170 0.0865 0.4762 0.093 Uiso 1 calc . . R
C30 C 1.3059(4) 0.2897(5) 0.5533(2) 0.0687(13) Uani 1 d . . .
C35 C 1.2428(6) 0.3265(5) 0.6273(3) 0.0790(15) Uani 1 d A . .
H35 H 1.1637 0.3818 0.6298 0.095 Uiso 1 calc . . R
C31 C 1.4177(4) 0.2070(5) 0.5505(3) 0.0732(14) Uani 1 d A . .
H31 H 1.4602 0.1785 0.4990 0.088 Uiso 1 calc . . R
C28 C 1.1091(6) -0.0635(5) 0.3708(5) 0.0952(19) Uani 1 d . . .
H28 H 1.0566 -0.1301 0.3927 0.114 Uiso 1 calc A . R
C23 C 1.2615(7) 0.3904(7) 0.4909(5) 0.0386(12) Uani 0.519(4) d A 1 .
C41 C 1.1359(8) 0.6085(7) 0.4994(4) 0.0406(12) Uani 0.519(4) d A 1 D
H41 H 1.0567 0.5538 0.4682 0.049 Uiso 0.519(4) calc A 1 R
C26 C 1.2250(6) -0.0035(7) 0.2625(3) 0.0853(17) Uani 1 d . . .
H26 H 1.2570 -0.0297 0.2077 0.102 Uiso 1 calc A . R
C37 C 1.3615(8) 0.6184(8) 0.5771(5) 0.0435(12) Uani 0.519(4) d A 1 D
H37 H 1.4346 0.5734 0.6012 0.052 Uiso 0.519(4) calc A 1 R
C27 C 1.1489(7) -0.0954(6) 0.2943(5) 0.111(3) Uani 1 d A . .
H27 H 1.1237 -0.1849 0.2608 0.133 Uiso 1 calc . . R
C22 C 1.2210(7) 0.3262(7) 0.4105(4) 0.0363(12) Uani 0.519(4) d A 1 .
C32 C 1.4677(6) 0.1660(5) 0.6193(6) 0.105(2) Uani 1 d . . .
H32 H 1.5465 0.1102 0.6166 0.126 Uiso 1 calc A . R
C33 C 1.4064(8) 0.2037(7) 0.6934(5) 0.113(3) Uani 1 d A . .
H33 H 1.4423 0.1742 0.7421 0.136 Uiso 1 calc . . R
C39 C 1.2407(10) 0.8236(8) 0.5838(6) 0.0462(15) Uani 0.519(4) d A 1 D
H39 H 1.2360 0.9197 0.6049 0.055 Uiso 0.519(4) calc A 1 R
C38 C 1.3530(9) 0.7600(8) 0.6055(5) 0.0472(14) Uani 0.519(4) d A 1 D
H38 H 1.4293 0.8121 0.6413 0.057 Uiso 0.519(4) calc A 1 R
C40 C 1.1278(8) 0.7466(7) 0.5286(4) 0.0433(12) Uani 0.519(4) d A 1 D
H40 H 1.0473 0.7910 0.5122 0.052 Uiso 0.519(4) calc A 1 R
C22A C 1.2416(8) 0.4115(8) 0.4485(5) 0.0374(13) Uani 0.481(4) d A 2 .
C23A C 1.2519(7) 0.2858(7) 0.4639(4) 0.0363(13) Uani 0.481(4) d A 2 .
C37A C 1.3887(9) 0.5556(8) 0.5754(5) 0.0420(12) Uani 0.481(4) d A 2 .
H37A H 1.4526 0.4845 0.5718 0.050 Uiso 0.481(4) calc A 2 R
C38A C 1.4173(8) 0.6796(7) 0.6347(5) 0.0439(13) Uani 0.481(4) d A 2 .
H38A H 1.4950 0.6879 0.6761 0.053 Uiso 0.481(4) calc A 2 R
C39A C 1.3366(10) 0.7886(9) 0.6346(5) 0.0443(15) Uani 0.481(4) d A 2 .
H39A H 1.3558 0.8704 0.6769 0.053 Uiso 0.481(4) calc A 2 R
C40A C 1.2219(12) 0.7799(9) 0.5702(7) 0.0461(15) Uani 0.481(4) d A 2 .
H40A H 1.1676 0.8564 0.5668 0.055 Uiso 0.481(4) calc A 2 R
C36A C 1.258(3) 0.538(2) 0.519(2) 0.0402(15) Uani 0.481(4) d A 2 .
C41A C 1.1949(9) 0.6559(8) 0.5137(5) 0.0416(12) Uani 0.481(4) d A 2 .
H41A H 1.1268 0.6521 0.4674 0.050 Uiso 0.481(4) calc A 2 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
O1 C13 1.367(4) . ?
O1 C11 1.383(4) . ?
O2 C3 1.368(4) . ?
O2 C15 1.429(4) . ?
C10 C9 1.396(4) . ?
C10 C14 1.437(4) . ?
C10 C11 1.389(4) . ?
C13 C16 1.456(4) . ?
C13 C14 1.367(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(5) . ?
C3 C2 1.382(5) . ?
C3 C4 1.384(5) . ?
C16 C21 1.386(4) . ?
C16 C17 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(5) . ?
C12 C7 1.398(4) . ?
C14 C42 1.421(5) . ?
N1 C42 1.148(4) . ?
C7 C6 1.480(5) . ?
C7 C8 1.407(5) . ?
C1 H1 0.9500 . ?
C1 C6 1.386(5) . ?
C1 C2 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(5) . ?
C6 C5 1.391(5) . ?
C36 C23 1.51(2) . ?
C36 C41 1.47(3) . ?
C36 C37 1.33(3) . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.390(5) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.366(5) . ?
C25 C26 1.365(7) . ?
C19 C22 1.481(7) . ?
C19 C22A 1.630(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 C29 1.373(5) . ?
C24 C22 1.564(7) . ?
C24 C23A 1.540(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(6) . ?
C34 C33 1.368(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.370(7) . ?
C30 C35 1.371(5) . ?
C30 C31 1.371(6) . ?
C30 C23 1.623(8) . ?
C30 C23A 1.503(7) . ?
C35 H35 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.337(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.305(9) . ?
C23 C22 1.349(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.365(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.343(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(11) . ?
C27 H27 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.364(9) . ?
C33 H33 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.329(13) . ?
C39 C40 1.422(10) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C22A C23A 1.334(10) . ?
C22A C36A 1.51(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.398(10) . ?
C37A C36A 1.46(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.359(12) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.442(15) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.375(12) . ?
C36A C41A 1.37(3) . ?
C41A H41A 0.9500 . ?

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
C13 O1 C11 107.3(2) . . ?
C3 O2 C15 118.2(3) . . ?
C9 C10 C14 136.2(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C14 105.5(3) . . ?
O1 C13 C16 116.0(3) . . ?
O1 C13 C14 110.2(3) . . ?
C14 C13 C16 133.7(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
O2 C3 C2 124.6(3) . . ?
O2 C3 C4 115.9(3) . . ?
C2 C3 C4 119.5(3) . . ?
C21 C16 C13 121.1(3) . . ?
C21 C16 C17 118.5(3) . . ?
C17 C16 C13 120.3(3) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C11 C12 H12 121.9 . . ?
C11 C12 C7 116.2(3) . . ?
C7 C12 H12 121.9 . . ?
C13 C14 C10 107.3(3) . . ?
C13 C14 C42 126.9(3) . . ?
C42 C14 C10 125.8(3) . . ?
O1 C11 C10 109.8(3) . . ?
C12 C11 O1 125.1(3) . . ?
C12 C11 C10 125.1(3) . . ?
C12 C7 C6 119.4(3) . . ?
C12 C7 C8 120.0(3) . . ?
C8 C7 C6 120.7(3) . . ?
N1 C42 C14 179.1(4) . . ?
C6 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C2 C1 C6 122.8(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C1 C6 C7 122.2(3) . . ?
C1 C6 C5 116.9(3) . . ?
C5 C6 C7 120.8(3) . . ?
C41 C36 C23 114.9(15) . . ?
C37 C36 C23 124(2) . . ?
C37 C36 C41 117.0(17) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C20 C19 C22 128.7(4) . . ?
C20 C19 C22A 109.5(4) . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 C22 111.0(4) . . ?
C18 C19 C22A 129.8(4) . . ?
C22 C19 C22A 34.8(3) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C24 C29 117.4(4) . . ?
C25 C24 C22 106.9(4) . . ?
C25 C24 C23A 135.3(4) . . ?
C29 C24 C22 133.3(4) . . ?
C29 C24 C23A 105.4(4) . . ?
C23A C24 C22 40.0(3) . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C35 C30 C23 109.7(4) . . ?
C35 C30 C23A 131.0(4) . . ?
C31 C30 C35 119.0(4) . . ?
C31 C30 C23 128.8(4) . . ?
C31 C30 C23A 107.3(4) . . ?
C23A C30 C23 38.6(3) . . ?
C34 C35 C30 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C36 C23 C30 124.2(13) . . ?
C22 C23 C36 120.6(14) . . ?
C22 C23 C30 115.2(6) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.1(10) . . ?
C40 C41 H41 120.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(13) . . ?
C38 C37 H37 119.4 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C19 C22 C24 126.6(5) . . ?
C23 C22 C19 115.4(6) . . ?
C23 C22 C24 118.1(6) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(7) . . ?
C40 C39 H39 120.3 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(8) . . ?
C39 C38 H38 119.2 . . ?
C41 C40 C39 119.5(7) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C23A C22A C19 116.1(6) . . ?
C23A C22A C36A 121.0(14) . . ?
C36A C22A C19 122.3(14) . . ?
C30 C23A C24 131.8(5) . . ?
C22A C23A C24 115.7(6) . . ?
C22A C23A C30 112.4(6) . . ?
C38A C37A H37A 120.7 . . ?
C38A C37A C36A 118.6(12) . . ?
C36A C37A H37A 120.7 . . ?
C37A C38A H38A 119.2 . . ?
C39A C38A C37A 121.7(8) . . ?
C39A C38A H38A 119.2 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 119.9(8) . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 121.5 . . ?
C41A C40A C39A 117.0(9) . . ?
C41A C40A H40A 121.5 . . ?
C37A C36A C22A 116.9(18) . . ?
C41A C36A C22A 122(2) . . ?
C41A C36A C37A 115.5(17) . . ?
C40A C41A H41A 117.5 . . ?
C36A C41A C40A 125.0(15) . . ?
C36A C41A H41A 117.5 . . ?

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 C13 C16 C21 -160.1(3) . . . . ?
O1 C13 C16 C17 16.0(4) . . . . ?
O1 C13 C14 C10 1.6(3) . . . . ?
O1 C13 C14 C42 -179.0(3) . . . . ?
O2 C3 C2 C1 178.5(3) . . . . ?
O2 C3 C4 C5 -177.7(3) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
C10 C14 C42 N1 38(25) . . . . ?
C13 O1 C11 C10 -0.1(3) . . . . ?
C13 O1 C11 C12 -178.1(3) . . . . ?
C13 C16 C21 C20 174.0(3) . . . . ?
C13 C16 C17 C18 -175.5(3) . . . . ?
C13 C14 C42 N1 -141(24) . . . . ?
C9 C10 C14 C13 177.4(4) . . . . ?
C9 C10 C14 C42 -1.9(6) . . . . ?
C9 C10 C11 O1 -178.2(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C16 C13 C14 C10 -173.6(3) . . . . ?
C16 C13 C14 C42 5.7(6) . . . . ?
C16 C21 C20 C19 2.2(5) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C21 C16 C17 C18 0.8(5) . . . . ?
C21 C20 C19 C18 -0.6(6) . . . . ?
C21 C20 C19 C22 161.8(5) . . . . ?
C21 C20 C19 C22A -164.6(4) . . . . ?
C12 C7 C6 C1 132.6(3) . . . . ?
C12 C7 C6 C5 -45.2(4) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C14 C10 C9 C8 -178.5(3) . . . . ?
C14 C10 C11 O1 1.1(3) . . . . ?
C14 C10 C11 C12 179.1(3) . . . . ?
C14 C13 C16 C21 14.9(5) . . . . ?
C14 C13 C16 C17 -168.9(3) . . . . ?
C11 O1 C13 C16 175.2(3) . . . . ?
C11 O1 C13 C14 -1.0(3) . . . . ?
C11 C10 C9 C8 0.6(5) . . . . ?
C11 C10 C14 C13 -1.6(3) . . . . ?
C11 C10 C14 C42 179.0(3) . . . . ?
C11 C12 C7 C6 -179.8(3) . . . . ?
C11 C12 C7 C8 -0.2(4) . . . . ?
C7 C12 C11 O1 177.7(3) . . . . ?
C7 C12 C11 C10 0.0(5) . . . . ?
C7 C6 C5 C4 177.9(3) . . . . ?
C1 C6 C5 C4 0.0(5) . . . . ?
C17 C16 C21 C20 -2.2(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C17 C18 C19 C22 -166.2(4) . . . . ?
C17 C18 C19 C22A 159.3(5) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
C36 C23 C22 C19 1.0(13) . . . . ?
C36 C23 C22 C24 -179.0(11) . . . . ?
C36 C41 C40 C39 -7.7(17) . . . . ?
C36 C37 C38 C39 10.8(19) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C2 C1 C6 C7 -177.0(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C20 C19 C22 C24 -112.4(6) . . . . ?
C20 C19 C22 C23 67.6(7) . . . . ?
C20 C19 C22A C23A -130.3(6) . . . . ?
C20 C19 C22A C36A 58.1(13) . . . . ?
C8 C7 C6 C1 -47.0(5) . . . . ?
C8 C7 C6 C5 135.2(3) . . . . ?
C4 C3 C2 C1 -0.6(5) . . . . ?
C18 C19 C22 C24 51.1(7) . . . . ?
C18 C19 C22 C23 -128.9(5) . . . . ?
C18 C19 C22A C23A 68.2(8) . . . . ?
C18 C19 C22A C36A -103.4(13) . . . . ?
C25 C24 C29 C28 -4.7(7) . . . . ?
C25 C24 C22 C19 36.3(7) . . . . ?
C25 C24 C22 C23 -143.7(5) . . . . ?
C25 C24 C23A C30 -122.2(7) . . . . ?
C25 C24 C23A C22A 55.0(9) . . . . ?
C25 C26 C27 C28 -3.0(9) . . . . ?
C19 C22A C23A C24 0.4(8) . . . . ?
C19 C22A C23A C30 178.2(5) . . . . ?
C19 C22A C36A C37A -134.4(16) . . . . ?
C19 C22A C36A C41A 18(3) . . . . ?
C15 O2 C3 C2 -2.9(5) . . . . ?
C15 O2 C3 C4 176.1(3) . . . . ?
C24 C25 C26 C27 1.1(7) . . . . ?
C24 C29 C28 C27 2.9(8) . . . . ?
C29 C24 C22 C19 -124.9(6) . . . . ?
C29 C24 C22 C23 55.1(8) . . . . ?
C29 C24 C23A C30 40.9(8) . . . . ?
C29 C24 C23A C22A -141.9(6) . . . . ?
C29 C28 C27 C26 1.0(9) . . . . ?
C30 C31 C32 C33 1.2(8) . . . . ?
C30 C23 C22 C19 -176.6(4) . . . . ?
C30 C23 C22 C24 3.4(8) . . . . ?
C35 C34 C33 C32 -0.4(8) . . . . ?
C35 C30 C31 C32 -2.0(8) . . . . ?
C35 C30 C23 C36 48.7(13) . . . . ?
C35 C30 C23 C22 -133.7(6) . . . . ?
C35 C30 C23A C24 -111.7(7) . . . . ?
C35 C30 C23A C22A 71.1(8) . . . . ?
C31 C30 C35 C34 1.6(8) . . . . ?
C31 C30 C23 C36 -112.7(12) . . . . ?
C31 C30 C23 C22 64.9(8) . . . . ?
C31 C30 C23A C24 48.9(8) . . . . ?
C31 C30 C23A C22A -128.4(6) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C23 C36 C41 C40 173.2(13) . . . . ?
C23 C36 C37 C38 -172.4(14) . . . . ?
C23 C30 C35 C34 -161.9(5) . . . . ?
C23 C30 C31 C32 157.9(5) . . . . ?
C23 C30 C23A C24 -179.7(10) . . . . ?
C23 C30 C23A C22A 3.0(6) . . . . ?
C41 C36 C23 C30 -126.4(17) . . . . ?
C41 C36 C23 C22 56(2) . . . . ?
C41 C36 C37 C38 -17(3) . . . . ?
C26 C25 C24 C29 2.7(6) . . . . ?
C26 C25 C24 C22 -162.0(4) . . . . ?
C26 C25 C24 C23A 164.3(5) . . . . ?
C37 C36 C23 C30 29(3) . . . . ?
C37 C36 C23 C22 -148.4(18) . . . . ?
C37 C36 C41 C40 16(3) . . . . ?
C22 C19 C22A C23A 0.5(6) . . . . ?
C22 C19 C22A C36A -171.1(15) . . . . ?
C22 C24 C29 C28 155.0(5) . . . . ?
C22 C24 C23A C30 -178.0(10) . . . . ?
C22 C24 C23A C22A -0.8(5) . . . . ?
C33 C34 C35 C30 -0.4(8) . . . . ?
C38 C39 C40 C41 0.5(13) . . . . ?
C40 C39 C38 C37 -1.5(14) . . . . ?
C22A C19 C22 C24 -178.5(10) . . . . ?
C22A C19 C22 C23 1.5(6) . . . . ?
C22A C36A C41A C40A -170.1(13) . . . . ?
C23A C24 C29 C28 -171.4(5) . . . . ?
C23A C24 C22 C19 178.9(9) . . . . ?
C23A C24 C22 C23 -1.1(5) . . . . ?
C23A C30 C35 C34 160.2(6) . . . . ?
C23A C30 C31 C32 -165.3(5) . . . . ?
C23A C30 C23 C36 -179.3(14) . . . . ?
C23A C30 C23 C22 -1.8(5) . . . . ?
C23A C22A C36A C37A 54(2) . . . . ?
C23A C22A C36A C41A -152.7(16) . . . . ?
C37A C38A C39A C40A -2.6(13) . . . . ?
C37A C36A C41A C40A -17(3) . . . . ?
C38A C37A C36A C22A 171.6(14) . . . . ?
C38A C37A C36A C41A 17(3) . . . . ?
C38A C39A C40A C41A 3.6(14) . . . . ?
C39A C40A C41A C36A 7(2) . . . . ?
C36A C22A C23A C24 172.1(12) . . . . ?
C36A C22A C23A C30 -10.1(14) . . . . ?
C36A C37A C38A C39A -7.9(17) . . . . ?

####################################################################### 
# 
# 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_160422_pzx9235
_database_code_depnum_ccdc_archive 'CCDC 1521110'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H29 N O2'
_chemical_formula_sum            'C42 H29 N O2'
_chemical_formula_weight         579.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4088(7)
_cell_length_b                   11.4520(8)
_cell_length_c                   15.1598(9)
_cell_angle_alpha                90.309(5)
_cell_angle_beta                 105.929(6)
_cell_angle_gamma                93.468(6)
_cell_volume                     1567.45(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3431
_cell_measurement_theta_min      2.9581
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9877
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0701340000
_diffrn_orient_matrix_UB_12      -0.0212544000
_diffrn_orient_matrix_UB_13      0.0042770000
_diffrn_orient_matrix_UB_21      -0.0114565000
_diffrn_orient_matrix_UB_22      0.0560942000
_diffrn_orient_matrix_UB_23      0.0158691000
_diffrn_orient_matrix_UB_31      -0.0334926000
_diffrn_orient_matrix_UB_32      0.0159359000
_diffrn_orient_matrix_UB_33      -0.0458102000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3625
_reflns_number_total             5721
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.0145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1273
_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. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17),
 C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.15917(14) 0.52846(10) 0.43439(8) 0.0462(3) Uani 1 d . . .
O2 O -0.2756(2) 0.94901(13) 0.39127(11) 0.0823(5) Uani 1 d . . .
N1 N 0.5225(2) 0.24827(17) 0.51495(13) 0.0720(6) Uani 1 d . . .
C1 C 0.1670(2) 0.64950(16) 0.57040(13) 0.0473(5) Uani 1 d . . .
C2 C 0.2442(2) 0.66104(18) 0.66360(14) 0.0595(6) Uani 1 d . . .
H2 H 0.2207 0.7205 0.6982 0.071 Uiso 1 calc . . R
C3 C 0.3537(3) 0.5886(2) 0.70692(15) 0.0644(6) Uani 1 d . . .
H3 H 0.3995 0.6003 0.7693 0.077 Uiso 1 calc . . R
C4 C 0.3968(2) 0.49965(18) 0.66039(14) 0.0567(6) Uani 1 d . . .
H4 H 0.4706 0.4514 0.6898 0.068 Uiso 1 calc . . R
C5 C 0.3250(2) 0.48542(16) 0.56740(13) 0.0461(5) Uani 1 d . . .
C6 C 0.2136(2) 0.55862(15) 0.52653(12) 0.0435(5) Uani 1 d . . .
C7 C 0.2366(2) 0.43802(15) 0.41631(13) 0.0431(5) Uani 1 d . . .
C8 C 0.3383(2) 0.40891(15) 0.49519(13) 0.0454(5) Uani 1 d . . .
C9 C 0.0504(2) 0.72810(16) 0.52508(14) 0.0491(5) Uani 1 d . . .
C10 C -0.0098(2) 0.80357(17) 0.57440(15) 0.0572(6) Uani 1 d . . .
H10 H 0.0237 0.8039 0.6381 0.069 Uiso 1 calc . . R
C11 C -0.1175(2) 0.87863(17) 0.53375(15) 0.0597(6) Uani 1 d . . .
H11 H -0.1544 0.9282 0.5698 0.072 Uiso 1 calc . . R
C12 C -0.1693(3) 0.87943(17) 0.44008(16) 0.0617(6) Uani 1 d . . .
C13 C -0.1117(3) 0.8061(2) 0.38873(16) 0.0888(9) Uani 1 d . . .
H13 H -0.1457 0.8064 0.3251 0.107 Uiso 1 calc . . R
C14 C -0.0042(3) 0.7321(2) 0.43014(16) 0.0787(8) Uani 1 d . . .
H14 H 0.0329 0.6835 0.3936 0.094 Uiso 1 calc . . R
C15 C -0.3372(3) 1.02808(19) 0.44010(18) 0.0798(7) Uani 1 d . . .
H15A H -0.4049 1.0743 0.3975 0.120 Uiso 1 calc . . GR
H15B H -0.2594 1.0785 0.4787 0.120 Uiso 1 calc . . GR
H15C H -0.3890 0.9852 0.4773 0.120 Uiso 1 calc . . GR
C16 C 0.1920(2) 0.39496(14) 0.32168(12) 0.0412(5) Uani 1 d . . .
C17 C 0.0595(2) 0.42779(15) 0.26257(13) 0.0471(5) Uani 1 d . . .
H17 H 0.0022 0.4791 0.2834 0.057 Uiso 1 calc . . R
C18 C 0.0132(2) 0.38485(16) 0.17380(13) 0.0489(5) Uani 1 d . . .
H18 H -0.0768 0.4060 0.1359 0.059 Uiso 1 calc . . R
C19 C 0.0973(2) 0.31081(15) 0.13927(12) 0.0431(5) Uani 1 d . . .
C20 C 0.2317(2) 0.28225(16) 0.19742(13) 0.0497(5) Uani 1 d . . .
H20 H 0.2926 0.2359 0.1752 0.060 Uiso 1 calc . . R
C21 C 0.2764(2) 0.32137(16) 0.28771(13) 0.0485(5) Uani 1 d . . .
H21 H 0.3647 0.2978 0.3262 0.058 Uiso 1 calc . . R
C22 C 0.0475(2) 0.26845(15) 0.04159(13) 0.0471(5) Uani 1 d . . .
C23 C 0.1543(2) 0.29904(16) -0.01361(13) 0.0468(5) Uani 1 d . . .
C24 C 0.2199(2) 0.41196(18) -0.00771(15) 0.0609(6) Uani 1 d . . .
H24 H 0.1972 0.4680 0.0301 0.073 Uiso 1 calc . . R
C25 C 0.3195(3) 0.4412(2) -0.05827(18) 0.0741(7) Uani 1 d . . .
H25 H 0.3619 0.5171 -0.0552 0.089 Uiso 1 calc . . R
C26 C 0.3550(3) 0.3580(3) -0.11265(17) 0.0778(7) Uani 1 d . . .
H26 H 0.4216 0.3776 -0.1464 0.093 Uiso 1 calc . . R
C27 C 0.2930(3) 0.2469(2) -0.11728(16) 0.0719(7) Uani 1 d . . .
H27 H 0.3181 0.1906 -0.1538 0.086 Uiso 1 calc . . R
C28 C 0.1936(2) 0.21740(19) -0.06834(14) 0.0586(6) Uani 1 d . . .
H28 H 0.1521 0.1411 -0.0722 0.070 Uiso 1 calc . . R
C29 C -0.0851(2) 0.21068(16) 0.00588(13) 0.0493(5) Uani 1 d . . .
C30 C -0.1477(2) 0.18760(16) -0.09488(12) 0.0468(5) Uani 1 d . . .
C31 C -0.1648(2) 0.27739(17) -0.15720(14) 0.0622(6) Uani 1 d . . .
H31 H -0.1326 0.3535 -0.1363 0.075 Uiso 1 calc . . R
C32 C -0.2283(3) 0.2559(2) -0.24909(15) 0.0740(7) Uani 1 d . . .
H32 H -0.2392 0.3175 -0.2897 0.089 Uiso 1 calc . . R
C33 C -0.2758(3) 0.1446(2) -0.28142(15) 0.0766(7) Uani 1 d . . .
H33 H -0.3183 0.1304 -0.3439 0.092 Uiso 1 calc . . R
C34 C -0.2605(3) 0.0543(2) -0.22163(15) 0.0726(7) Uani 1 d . . .
H34 H -0.2915 -0.0216 -0.2435 0.087 Uiso 1 calc . . R
C35 C -0.1989(2) 0.07563(17) -0.12851(14) 0.0595(6) Uani 1 d . . .
H35 H -0.1918 0.0141 -0.0881 0.071 Uiso 1 calc . . R
C36 C -0.1811(2) 0.16708(16) 0.06401(13) 0.0493(5) Uani 1 d . . .
C37 C -0.3319(3) 0.1820(2) 0.03707(17) 0.0767(7) Uani 1 d . . .
H37 H -0.3725 0.2216 -0.0165 0.092 Uiso 1 calc . . R
C38 C -0.4233(3) 0.1385(3) 0.0890(2) 0.0970(9) Uani 1 d . . .
H38 H -0.5241 0.1497 0.0706 0.116 Uiso 1 calc . . R
C39 C -0.3649(4) 0.0792(2) 0.1672(2) 0.0905(9) Uani 1 d . . .
H39 H -0.4262 0.0503 0.2020 0.109 Uiso 1 calc . . R
C40 C -0.2176(3) 0.06223(19) 0.19448(16) 0.0724(7) Uani 1 d . . .
H40 H -0.1785 0.0214 0.2476 0.087 Uiso 1 calc . . R
C41 C -0.1260(2) 0.10546(16) 0.14359(13) 0.0556(6) Uani 1 d . . .
H41 H -0.0254 0.0932 0.1628 0.067 Uiso 1 calc . . R
C42 C 0.4393(2) 0.31904(18) 0.50509(13) 0.0512(5) Uani 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
O1 C6 1.383(2) . ?
O1 C7 1.370(2) . ?
O2 C12 1.371(3) . ?
O2 C15 1.412(3) . ?
N1 C42 1.143(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.388(3) . ?
C1 C9 1.483(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.393(3) . ?
C5 C8 1.435(3) . ?
C7 C8 1.368(3) . ?
C7 C16 1.454(2) . ?
C8 C42 1.424(3) . ?
C9 C10 1.383(3) . ?
C9 C14 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(3) . ?
C12 C13 1.373(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.395(2) . ?
C16 C21 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C19 C20 1.387(3) . ?
C19 C22 1.494(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.501(3) . ?
C22 C29 1.346(3) . ?
C23 C24 1.390(3) . ?
C23 C28 1.379(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.494(3) . ?
C29 C36 1.493(3) . ?
C30 C31 1.387(2) . ?
C30 C35 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.367(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(3) . ?
C36 C41 1.390(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.365(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(3) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C6 107.93(14) . . ?
C12 O2 C15 118.43(19) . . ?
C2 C1 C9 122.74(19) . . ?
C6 C1 C2 112.53(19) . . ?
C6 C1 C9 124.73(17) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.5(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 119.54(19) . . ?
C4 C5 C8 134.8(2) . . ?
C6 C5 C8 105.69(16) . . ?
O1 C6 C1 125.20(17) . . ?
O1 C6 C5 109.17(17) . . ?
C1 C6 C5 125.61(17) . . ?
O1 C7 C16 114.94(15) . . ?
C8 C7 O1 109.59(17) . . ?
C8 C7 C16 135.46(19) . . ?
C7 C8 C5 107.62(18) . . ?
C7 C8 C42 126.78(19) . . ?
C42 C8 C5 125.60(17) . . ?
C10 C9 C1 122.18(18) . . ?
C10 C9 C14 115.5(2) . . ?
C14 C9 C1 122.3(2) . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.3(2) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
O2 C12 C13 115.7(2) . . ?
C11 C12 O2 125.4(2) . . ?
C11 C12 C13 118.9(2) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C7 119.63(18) . . ?
C21 C16 C7 122.15(17) . . ?
C21 C16 C17 118.23(18) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.41(19) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.65(18) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 120.80(16) . . ?
C20 C19 C18 117.56(17) . . ?
C20 C19 C22 121.58(19) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.90(17) . . ?
C20 C21 H21 119.5 . . ?
C19 C22 C23 114.74(15) . . ?
C29 C22 C19 122.10(18) . . ?
C29 C22 C23 123.13(17) . . ?
C24 C23 C22 119.54(19) . . ?
C28 C23 C22 122.06(16) . . ?
C28 C23 C24 118.37(19) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C22 C29 C30 122.34(18) . . ?
C22 C29 C36 122.35(17) . . ?
C36 C29 C30 115.30(16) . . ?
C31 C30 C29 121.64(17) . . ?
C35 C30 C29 120.55(16) . . ?
C35 C30 C31 117.70(18) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.19(19) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.41(19) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.75(18) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C29 120.27(18) . . ?
C37 C36 C41 117.51(19) . . ?
C41 C36 C29 122.14(19) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(2) . . ?
C40 C41 H41 119.4 . . ?
N1 C42 C8 178.3(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 C7 C8 C5 -0.19(19) . . . . ?
O1 C7 C8 C42 179.60(17) . . . . ?
O1 C7 C16 C17 -13.6(2) . . . . ?
O1 C7 C16 C21 166.76(15) . . . . ?
O2 C12 C13 C14 180.0(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C9 C10 C11 179.27(18) . . . . ?
C1 C9 C14 C13 -179.5(2) . . . . ?
C2 C1 C6 O1 -178.69(15) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C9 C10 -12.5(3) . . . . ?
C2 C1 C9 C14 166.5(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C8 177.73(19) . . . . ?
C4 C5 C6 O1 179.81(15) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C8 C7 -179.2(2) . . . . ?
C4 C5 C8 C42 1.0(3) . . . . ?
C5 C8 C42 N1 -21(8) . . . . ?
C6 O1 C7 C8 0.66(18) . . . . ?
C6 O1 C7 C16 179.60(13) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C1 C9 C10 168.47(17) . . . . ?
C6 C1 C9 C14 -12.5(3) . . . . ?
C6 C5 C8 C7 -0.34(19) . . . . ?
C6 C5 C8 C42 179.86(18) . . . . ?
C7 O1 C6 C1 177.50(16) . . . . ?
C7 O1 C6 C5 -0.88(18) . . . . ?
C7 C8 C42 N1 160(8) . . . . ?
C7 C16 C17 C18 -177.83(15) . . . . ?
C7 C16 C21 C20 -179.70(16) . . . . ?
C8 C5 C6 O1 0.75(19) . . . . ?
C8 C5 C6 C1 -177.63(16) . . . . ?
C8 C7 C16 C17 165.0(2) . . . . ?
C8 C7 C16 C21 -14.7(3) . . . . ?
C9 C1 C2 C3 -179.82(19) . . . . ?
C9 C1 C6 O1 0.4(3) . . . . ?
C9 C1 C6 C5 178.56(17) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C10 C11 C12 O2 179.8(2) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C15 O2 C12 C11 0.8(3) . . . . ?
C15 O2 C12 C13 -178.8(2) . . . . ?
C16 C7 C8 C5 -178.83(18) . . . . ?
C16 C7 C8 C42 1.0(3) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C17 C16 C21 C20 0.6(2) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C22 -177.84(16) . . . . ?
C18 C19 C20 C21 3.2(3) . . . . ?
C18 C19 C22 C23 121.48(19) . . . . ?
C18 C19 C22 C29 -56.5(2) . . . . ?
C19 C20 C21 C16 -3.2(3) . . . . ?
C19 C22 C23 C24 -45.5(2) . . . . ?
C19 C22 C23 C28 132.40(19) . . . . ?
C19 C22 C29 C30 168.38(17) . . . . ?
C19 C22 C29 C36 -10.5(3) . . . . ?
C20 C19 C22 C23 -55.6(2) . . . . ?
C20 C19 C22 C29 126.4(2) . . . . ?
C21 C16 C17 C18 1.8(2) . . . . ?
C22 C19 C20 C21 -179.69(16) . . . . ?
C22 C23 C24 C25 179.74(18) . . . . ?
C22 C23 C28 C27 -179.10(18) . . . . ?
C22 C29 C30 C31 -55.1(3) . . . . ?
C22 C29 C30 C35 128.8(2) . . . . ?
C22 C29 C36 C37 136.0(2) . . . . ?
C22 C29 C36 C41 -47.4(3) . . . . ?
C23 C22 C29 C30 -9.4(3) . . . . ?
C23 C22 C29 C36 171.68(18) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C23 C28 C27 -1.2(3) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C28 C23 C24 C25 1.8(3) . . . . ?
C29 C22 C23 C24 132.5(2) . . . . ?
C29 C22 C23 C28 -49.6(3) . . . . ?
C29 C30 C31 C32 -177.1(2) . . . . ?
C29 C30 C35 C34 178.3(2) . . . . ?
C29 C36 C37 C38 177.9(2) . . . . ?
C29 C36 C41 C40 -177.59(19) . . . . ?
C30 C29 C36 C37 -42.9(3) . . . . ?
C30 C29 C36 C41 133.66(19) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C31 C30 C35 C34 2.1(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C33 C34 C35 C30 -2.1(4) . . . . ?
C35 C30 C31 C32 -0.9(3) . . . . ?
C36 C29 C30 C31 123.9(2) . . . . ?
C36 C29 C30 C35 -52.3(3) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C36 C41 C40 -0.9(3) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C39 C40 C41 C36 0.1(3) . . . . ?
C41 C36 C37 C38 1.2(4) . . . . ?

####################################################################### 
# 
# 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_161109_pzx_2_9235
_database_code_depnum_ccdc_archive 'CCDC 1521108'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H29 N O2'
_chemical_formula_sum            'C42 H29 N O2'
_chemical_formula_weight         579.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.2932(10)
_cell_length_b                   19.3313(9)
_cell_length_c                   9.1613(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.670(6)
_cell_angle_gamma                90.00
_cell_volume                     3148.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4202
_cell_measurement_theta_min      3.1075
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19844
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0112964000
_diffrn_orient_matrix_UB_12      -0.0307494000
_diffrn_orient_matrix_UB_13      -0.0307595000
_diffrn_orient_matrix_UB_21      -0.0382705000
_diffrn_orient_matrix_UB_22      -0.0085342000
_diffrn_orient_matrix_UB_23      -0.0307183000
_diffrn_orient_matrix_UB_31      0.0011433000
_diffrn_orient_matrix_UB_32      0.0181141000
_diffrn_orient_matrix_UB_33      -0.0667381000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3438
_reflns_number_total             5740
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1674
_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. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.47852(12) 0.67163(11) -0.4294(3) 0.0970(7) Uani 1 d . . .
O2 O 0.05350(9) 0.69980(7) 0.04378(18) 0.0556(4) Uani 1 d . . .
N1 N 0.11791(14) 0.92882(12) -0.0686(3) 0.0841(8) Uani 1 d . . .
C1 C 0.35243(18) 0.72226(16) -0.2010(4) 0.0901(10) Uani 1 d . . .
H1 H 0.3508 0.7571 -0.1318 0.108 Uiso 1 calc . . R
C2 C 0.41311(18) 0.71950(19) -0.2656(4) 0.1030(12) Uani 1 d . . .
H2 H 0.4515 0.7520 -0.2392 0.124 Uiso 1 calc . . R
C3 C 0.41730(16) 0.66936(15) -0.3681(3) 0.0729(8) Uani 1 d . . .
C4 C 0.36083(18) 0.62241(15) -0.4040(3) 0.0772(8) Uani 1 d . . .
H4 H 0.3628 0.5880 -0.4739 0.093 Uiso 1 calc . . R
C5 C 0.30040(16) 0.62509(13) -0.3377(3) 0.0705(8) Uani 1 d . . .
H5 H 0.2628 0.5918 -0.3633 0.085 Uiso 1 calc . . R
C6 C 0.29409(14) 0.67555(12) -0.2348(3) 0.0580(7) Uani 1 d . . .
C7 C 0.22923(13) 0.68012(12) -0.1643(3) 0.0546(6) Uani 1 d . . .
C8 C 0.19550(15) 0.62000(13) -0.1242(3) 0.0663(7) Uani 1 d . . .
H8 H 0.2135 0.5772 -0.1465 0.080 Uiso 1 calc . . R
C9 C 0.13691(15) 0.62155(12) -0.0531(3) 0.0649(7) Uani 1 d . . .
H9 H 0.1156 0.5813 -0.0262 0.078 Uiso 1 calc . . R
C10 C 0.11182(13) 0.68574(11) -0.0244(3) 0.0527(6) Uani 1 d . . .
C11 C 0.14115(13) 0.74678(11) -0.0654(3) 0.0483(6) Uani 1 d . . .
C12 C 0.20101(13) 0.74406(11) -0.1349(3) 0.0530(6) Uani 1 d . . .
H12 H 0.2219 0.7846 -0.1614 0.064 Uiso 1 calc . . R
C13 C 0.09672(13) 0.80111(11) -0.0214(3) 0.0481(6) Uani 1 d . . .
C14 C 0.04469(13) 0.77035(11) 0.0432(2) 0.0489(6) Uani 1 d . . .
C15 C -0.01639(12) 0.79656(11) 0.1053(2) 0.0464(6) Uani 1 d . . .
C16 C -0.05485(13) 0.75441(11) 0.1837(3) 0.0523(6) Uani 1 d . . .
H16 H -0.0427 0.7077 0.1957 0.063 Uiso 1 calc . . R
C17 C -0.11114(13) 0.78111(12) 0.2444(3) 0.0526(6) Uani 1 d . . .
H17 H -0.1348 0.7525 0.3008 0.063 Uiso 1 calc . . R
C18 C -0.13298(13) 0.84981(11) 0.2228(2) 0.0472(6) Uani 1 d . . .
C19 C -0.09569(14) 0.89083(12) 0.1397(3) 0.0588(7) Uani 1 d . . .
H19 H -0.1105 0.9366 0.1209 0.071 Uiso 1 calc . . R
C20 C -0.03759(14) 0.86556(12) 0.0846(3) 0.0599(7) Uani 1 d . . .
H20 H -0.0121 0.8948 0.0329 0.072 Uiso 1 calc . . R
C21 C -0.18942(13) 0.88259(11) 0.2952(3) 0.0484(6) Uani 1 d . . .
C22 C -0.25935(13) 0.89870(11) 0.2160(3) 0.0510(6) Uani 1 d . . .
C23 C -0.31221(14) 0.94300(13) 0.2775(3) 0.0583(7) Uani 1 d . . .
C24 C -0.38103(16) 0.91804(16) 0.2903(3) 0.0776(8) Uani 1 d . . .
H24 H -0.3942 0.8728 0.2610 0.093 Uiso 1 calc . . R
C25 C -0.4307(2) 0.9580(3) 0.3449(4) 0.1078(12) Uani 1 d . . .
H25 H -0.4763 0.9396 0.3545 0.129 Uiso 1 calc . . R
C26 C -0.4124(3) 1.0246(3) 0.3848(4) 0.1201(15) Uani 1 d . . .
H26 H -0.4457 1.0519 0.4222 0.144 Uiso 1 calc . . R
C27 C -0.3454(2) 1.05214(19) 0.3706(4) 0.1072(13) Uani 1 d . . .
H27 H -0.3337 1.0980 0.3970 0.129 Uiso 1 calc . . R
C28 C -0.29477(17) 1.01130(15) 0.3163(3) 0.0805(9) Uani 1 d . . .
H28 H -0.2494 1.0299 0.3062 0.097 Uiso 1 calc . . R
C29 C 0.4848(2) 0.6213(2) -0.5361(5) 0.1283(14) Uani 1 d . . .
H29A H 0.4416 0.6235 -0.6191 0.192 Uiso 1 calc . . GR
H29B H 0.4878 0.5763 -0.4909 0.192 Uiso 1 calc . . GR
H29C H 0.5294 0.6297 -0.5714 0.192 Uiso 1 calc . . GR
C30 C 0.10711(14) 0.87230(13) -0.0458(3) 0.0573(6) Uani 1 d . . .
C31 C -0.15862(13) 0.90284(11) 0.4559(3) 0.0499(6) Uani 1 d . . .
C32 C -0.19995(16) 0.89839(14) 0.5635(3) 0.0660(7) Uani 1 d . . .
H32 H -0.2481 0.8797 0.5381 0.079 Uiso 1 calc . . R
C33 C -0.17081(19) 0.92135(16) 0.7083(3) 0.0804(9) Uani 1 d . . .
H33 H -0.1994 0.9180 0.7795 0.096 Uiso 1 calc . . R
C34 C -0.0997(2) 0.94913(14) 0.7474(3) 0.0777(9) Uani 1 d . . .
H34 H -0.0812 0.9669 0.8433 0.093 Uiso 1 calc . . R
C35 C -0.05633(18) 0.95052(13) 0.6448(3) 0.0722(8) Uani 1 d . . .
H35 H -0.0073 0.9672 0.6725 0.087 Uiso 1 calc . . R
C36 C -0.08498(14) 0.92725(12) 0.5006(3) 0.0590(7) Uani 1 d . . .
H36 H -0.0548 0.9278 0.4320 0.071 Uiso 1 calc . . R
C37 C -0.28930(13) 0.87668(12) 0.0559(3) 0.0524(6) Uani 1 d . . .
C38 C -0.28796(16) 0.80875(14) 0.0104(3) 0.0693(8) Uani 1 d . . .
H38 H -0.2665 0.7750 0.0797 0.083 Uiso 1 calc . . R
C39 C -0.31832(19) 0.79035(18) -0.1374(4) 0.0866(9) Uani 1 d . . .
H39 H -0.3167 0.7444 -0.1666 0.104 Uiso 1 calc . . R
C40 C -0.35061(19) 0.8389(2) -0.2406(4) 0.0932(10) Uani 1 d . . .
H40 H -0.3718 0.8260 -0.3393 0.112 Uiso 1 calc . . R
C41 C -0.35166(18) 0.9068(2) -0.1981(3) 0.0926(10) Uani 1 d . . .
H41 H -0.3726 0.9403 -0.2686 0.111 Uiso 1 calc . . R
C42 C -0.32155(16) 0.92558(15) -0.0508(3) 0.0714(8) Uani 1 d . . .
H42 H -0.3229 0.9717 -0.0227 0.086 Uiso 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
O1 C3 1.367(3) . ?
O1 C29 1.403(4) . ?
O2 C10 1.384(3) . ?
O2 C14 1.373(2) . ?
N1 C30 1.138(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(4) . ?
C1 C6 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(4) . ?
C3 C4 1.356(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C6 C7 1.482(3) . ?
C7 C8 1.405(3) . ?
C7 C12 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.392(3) . ?
C11 C13 1.443(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(3) . ?
C13 C30 1.414(3) . ?
C14 C15 1.459(3) . ?
C15 C16 1.384(3) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 C19 1.385(3) . ?
C18 C21 1.493(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.349(3) . ?
C21 C31 1.499(3) . ?
C22 C23 1.498(3) . ?
C22 C37 1.501(3) . ?
C23 C24 1.379(4) . ?
C23 C28 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.379(3) . ?
C31 C36 1.394(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(3) . ?
C37 C42 1.388(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C29 118.3(3) . . ?
C14 O2 C10 107.18(17) . . ?
C2 C1 H1 118.7 . . ?
C6 C1 H1 118.7 . . ?
C6 C1 C2 122.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 O1 116.4(3) . . ?
C4 C3 O1 125.0(3) . . ?
C4 C3 C2 118.6(3) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 115.6(3) . . ?
C1 C6 C7 121.4(2) . . ?
C5 C6 C7 123.0(2) . . ?
C8 C7 C6 120.7(2) . . ?
C12 C7 C6 120.6(2) . . ?
C12 C7 C8 118.6(2) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 122.9(2) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.3(2) . . ?
C10 C9 H9 121.8 . . ?
O2 C10 C11 110.15(19) . . ?
C9 C10 O2 126.4(2) . . ?
C9 C10 C11 123.4(2) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 C13 105.3(2) . . ?
C12 C11 C13 135.4(2) . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C11 107.44(19) . . ?
C14 C13 C30 128.6(2) . . ?
C30 C13 C11 123.9(2) . . ?
O2 C14 C15 116.3(2) . . ?
C13 C14 O2 109.88(19) . . ?
C13 C14 C15 133.8(2) . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 C20 118.5(2) . . ?
C20 C15 C14 119.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C21 123.3(2) . . ?
C19 C18 C17 117.6(2) . . ?
C19 C18 C21 118.9(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C18 C21 C31 114.09(19) . . ?
C22 C21 C18 121.8(2) . . ?
C22 C21 C31 123.8(2) . . ?
C21 C22 C23 122.9(2) . . ?
C21 C22 C37 122.7(2) . . ?
C23 C22 C37 114.26(19) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 C28 118.1(3) . . ?
C28 C23 C22 120.8(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 C13 177.0(3) . . ?
C32 C31 C21 122.9(2) . . ?
C32 C31 C36 117.8(2) . . ?
C36 C31 C21 119.3(2) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C22 122.5(2) . . ?
C38 C37 C42 118.1(2) . . ?
C42 C37 C22 119.4(2) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(3) . . ?
C41 C42 H42 119.5 . . ?

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 C3 C4 C5 -178.8(3) . . . . ?
O2 C10 C11 C12 179.45(19) . . . . ?
O2 C10 C11 C13 -1.0(2) . . . . ?
O2 C14 C15 C16 10.9(3) . . . . ?
O2 C14 C15 C20 -168.5(2) . . . . ?
C1 C2 C3 O1 178.3(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C6 C7 C8 -142.6(3) . . . . ?
C1 C6 C7 C12 36.7(4) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C5 C6 C7 C8 37.5(4) . . . . ?
C5 C6 C7 C12 -143.2(3) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C6 C7 C8 C9 177.5(2) . . . . ?
C6 C7 C12 C11 -178.6(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C8 C9 C10 O2 179.2(2) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C9 C10 C11 C13 177.2(2) . . . . ?
C10 O2 C14 C13 -1.0(2) . . . . ?
C10 O2 C14 C15 177.73(18) . . . . ?
C10 C11 C12 C7 1.2(3) . . . . ?
C10 C11 C13 C14 0.4(2) . . . . ?
C10 C11 C13 C30 -178.7(2) . . . . ?
C11 C13 C14 O2 0.3(2) . . . . ?
C11 C13 C14 C15 -178.0(2) . . . . ?
C11 C13 C30 N1 2(6) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C12 C11 C13 C14 179.8(2) . . . . ?
C12 C11 C13 C30 0.7(4) . . . . ?
C13 C11 C12 C7 -178.1(2) . . . . ?
C13 C14 C15 C16 -170.8(2) . . . . ?
C13 C14 C15 C20 9.8(4) . . . . ?
C14 O2 C10 C9 -176.9(2) . . . . ?
C14 O2 C10 C11 1.2(2) . . . . ?
C14 C13 C30 N1 -177(5) . . . . ?
C14 C15 C16 C17 178.4(2) . . . . ?
C14 C15 C20 C19 178.8(2) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
C16 C15 C20 C19 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C16 C17 C18 C21 -175.3(2) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
C17 C18 C21 C22 -107.5(3) . . . . ?
C17 C18 C21 C31 79.2(3) . . . . ?
C18 C19 C20 C15 2.8(4) . . . . ?
C18 C21 C22 C23 -168.3(2) . . . . ?
C18 C21 C22 C37 8.5(3) . . . . ?
C18 C21 C31 C32 -144.3(2) . . . . ?
C18 C21 C31 C36 35.6(3) . . . . ?
C19 C18 C21 C22 78.0(3) . . . . ?
C19 C18 C21 C31 -95.3(2) . . . . ?
C20 C15 C16 C17 -2.3(3) . . . . ?
C21 C18 C19 C20 172.7(2) . . . . ?
C21 C22 C23 C24 -120.2(3) . . . . ?
C21 C22 C23 C28 63.0(3) . . . . ?
C21 C22 C37 C38 52.7(3) . . . . ?
C21 C22 C37 C42 -129.0(3) . . . . ?
C21 C31 C32 C33 -176.2(2) . . . . ?
C21 C31 C36 C35 175.8(2) . . . . ?
C22 C21 C31 C32 42.6(3) . . . . ?
C22 C21 C31 C36 -137.6(2) . . . . ?
C22 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C28 C27 178.7(3) . . . . ?
C22 C37 C38 C39 178.0(3) . . . . ?
C22 C37 C42 C41 -178.1(3) . . . . ?
C23 C22 C37 C38 -130.2(3) . . . . ?
C23 C22 C37 C42 48.0(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C23 C28 C27 1.8(4) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C28 C23 C24 C25 -2.4(4) . . . . ?
C29 O1 C3 C2 -179.6(3) . . . . ?
C29 O1 C3 C4 -1.0(4) . . . . ?
C30 C13 C14 O2 179.4(2) . . . . ?
C30 C13 C14 C15 1.0(4) . . . . ?
C31 C21 C22 C23 4.3(4) . . . . ?
C31 C21 C22 C37 -178.9(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C31 C36 C35 -4.3(3) . . . . ?
C32 C33 C34 C35 -3.6(4) . . . . ?
C33 C34 C35 C36 3.1(4) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C36 C31 C32 C33 3.9(4) . . . . ?
C37 C22 C23 C24 62.7(3) . . . . ?
C37 C22 C23 C28 -114.1(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C38 C37 C42 C41 0.2(4) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C40 C41 C42 -1.4(5) . . . . ?
C40 C41 C42 C37 0.6(5) . . . . ?
C42 C37 C38 C39 -0.3(4) . . . . ?

