# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_dml5
_database_code_depnum_ccdc_archive 'CCDC 1895812'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '5a in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N O'
_chemical_formula_weight         377.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4979(7)
_cell_length_b                   10.7112(7)
_cell_length_c                   10.8365(7)
_cell_angle_alpha                60.7986(16)
_cell_angle_beta                 76.2796(17)
_cell_angle_gamma                71.3801(17)
_cell_volume                     1003.08(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1680
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.29

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9717
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0391
_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       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_full        25.055
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3554
_reflns_number_gt                2206
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3554
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C11 C 0.2165(2) 0.5777(2) 0.2976(2) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.127210 0.640061 0.260933 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1885(2) 0.4772(2) 0.4529(2) 0.0288(5) Uani 1 1 d . . . . .
C13 C 0.1450(2) 0.5139(2) 0.5619(2) 0.0320(6) Uani 1 1 d . . . . .
H13 H 0.131074 0.613061 0.544440 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1205(2) 0.4052(2) 0.7014(2) 0.0315(6) Uani 1 1 d . . . . .
C15 C 0.0724(2) 0.4395(3) 0.8172(3) 0.0409(6) Uani 1 1 d . . . . .
H15 H 0.057774 0.538101 0.801741 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0467(2) 0.3341(3) 0.9504(3) 0.0462(7) Uani 1 1 d . . . . .
H16 H 0.014778 0.359656 1.026721 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0670(2) 0.1886(3) 0.9756(3) 0.0438(7) Uani 1 1 d . . . . .
H17 H 0.048043 0.115733 1.068730 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1142(2) 0.1508(3) 0.8660(2) 0.0375(6) Uani 1 1 d . . . . .
H18 H 0.128659 0.051279 0.884567 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1418(2) 0.2568(2) 0.7264(2) 0.0303(5) Uani 1 1 d . . . . .
C20 C 0.1889(2) 0.2193(2) 0.6105(2) 0.0298(5) Uani 1 1 d . . . . .
C21 C 0.2122(2) 0.3292(2) 0.4765(2) 0.0286(5) Uani 1 1 d . . . . .
C22 C 0.2614(2) 0.3263(2) 0.3379(2) 0.0326(6) Uani 1 1 d . . . . .
C23 C 0.2963(2) 0.2116(3) 0.2998(3) 0.0436(7) Uani 1 1 d . . . . .
H23 H 0.291655 0.114412 0.369200 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3378(3) 0.2422(3) 0.1590(3) 0.0534(7) Uani 1 1 d . . . . .
H24 H 0.362602 0.164886 0.131928 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3438(3) 0.3828(3) 0.0573(3) 0.0524(7) Uani 1 1 d . . . . .
H25 H 0.372035 0.401266 -0.038803 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3092(2) 0.4972(3) 0.0933(3) 0.0451(7) Uani 1 1 d . . . . .
H26 H 0.313361 0.594080 0.022640 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2683(2) 0.4692(2) 0.2340(2) 0.0342(6) Uani 1 1 d . . . . .
N31 N 0.29657(17) 0.67783(18) 0.27495(18) 0.0333(5) Uani 1 1 d . . . . .
C32 C 0.4334(2) 0.6061(3) 0.3162(3) 0.0449(7) Uani 1 1 d . . . . .
H32A H 0.487608 0.563776 0.251353 0.054 Uiso 1 1 calc R U . . .
H32B H 0.431373 0.525054 0.413967 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4965(3) 0.7185(3) 0.3093(3) 0.0597(8) Uani 1 1 d . . . . .
H33A H 0.445681 0.754853 0.379555 0.072 Uiso 1 1 calc R U . . .
H33B H 0.590639 0.671033 0.334267 0.072 Uiso 1 1 calc R U . . .
O34 O 0.49610(19) 0.8394(2) 0.17139(19) 0.0666(6) Uani 1 1 d . . . . .
C35 C 0.3626(3) 0.9073(3) 0.1319(3) 0.0571(8) Uani 1 1 d . . . . .
H35A H 0.364085 0.990921 0.035644 0.069 Uiso 1 1 calc R U . . .
H35B H 0.307775 0.946575 0.198864 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2991(2) 0.7996(2) 0.1328(2) 0.0440(7) Uani 1 1 d . . . . .
H36A H 0.205916 0.848800 0.105084 0.053 Uiso 1 1 calc R U . . .
H36B H 0.351694 0.762247 0.063765 0.053 Uiso 1 1 calc R U . . .
C41 C 0.2082(2) 0.0638(2) 0.6373(2) 0.0330(6) Uani 1 1 d . . . . .
C42 C 0.1023(2) 0.0157(3) 0.6326(2) 0.0399(6) Uani 1 1 d . . . . .
H42 H 0.016010 0.081999 0.613522 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1202(3) -0.1270(3) 0.6551(3) 0.0481(7) Uani 1 1 d . . . . .
H43 H 0.046775 -0.158024 0.650744 0.058 Uiso 1 1 calc R U . . .
C44 C 0.2443(3) -0.2242(3) 0.6838(3) 0.0521(7) Uani 1 1 d . . . . .
H44 H 0.256939 -0.322219 0.698573 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3498(3) -0.1796(3) 0.6912(3) 0.0563(8) Uani 1 1 d . . . . .
H45 H 0.435469 -0.246910 0.711777 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3317(2) -0.0366(3) 0.6686(3) 0.0496(7) Uani 1 1 d . . . . .
H46 H 0.405196 -0.006807 0.674699 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N31 1.462(3) . ?
C11 C12 1.509(3) . ?
C11 C27 1.523(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.357(3) . ?
C12 C21 1.423(3) . ?
C13 C14 1.413(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(3) . ?
C14 C19 1.425(3) . ?
C15 C16 1.360(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.432(3) . ?
C20 C21 1.379(3) . ?
C20 C41 1.497(3) . ?
C21 C22 1.480(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.403(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
N31 C36 1.455(3) . ?
N31 C32 1.455(3) . ?
C32 C33 1.514(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O34 1.422(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O34 C35 1.416(3) . ?
C35 C36 1.501(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.384(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 H46 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
N31 C11 C12 112.41(17) . . ?
N31 C11 C27 120.67(18) . . ?
C12 C11 C27 101.89(17) . . ?
N31 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C27 C11 H11 107.0 . . ?
C13 C12 C21 121.0(2) . . ?
C13 C12 C11 127.87(19) . . ?
C21 C12 C11 111.09(18) . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 C19 119.4(2) . . ?
C15 C14 C19 118.7(2) . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C20 121.9(2) . . ?
C14 C19 C20 119.80(19) . . ?
C21 C20 C19 118.65(19) . . ?
C21 C20 C41 121.92(19) . . ?
C19 C20 C41 119.41(18) . . ?
C20 C21 C12 120.9(2) . . ?
C20 C21 C22 131.7(2) . . ?
C12 C21 C22 107.43(18) . . ?
C23 C22 C27 119.9(2) . . ?
C23 C22 C21 131.4(2) . . ?
C27 C22 C21 108.63(19) . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 C11 128.8(2) . . ?
C22 C27 C11 110.81(19) . . ?
C36 N31 C32 109.93(17) . . ?
C36 N31 C11 114.63(17) . . ?
C32 N31 C11 114.75(17) . . ?
N31 C32 C33 109.0(2) . . ?
N31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
N31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O34 C33 C32 111.3(2) . . ?
O34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
O34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 O34 C33 110.44(19) . . ?
O34 C35 C36 111.0(2) . . ?
O34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N31 C36 C35 108.92(19) . . ?
N31 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
N31 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C46 C41 C42 118.0(2) . . ?
C46 C41 C20 121.1(2) . . ?
C42 C41 C20 120.9(2) . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 121.0(2) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 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
N31 C11 C12 C13 46.6(3) . . . . ?
C27 C11 C12 C13 177.2(2) . . . . ?
N31 C11 C12 C21 -134.12(19) . . . . ?
C27 C11 C12 C21 -3.5(2) . . . . ?
C21 C12 C13 C14 -1.0(3) . . . . ?
C11 C12 C13 C14 178.3(2) . . . . ?
C12 C13 C14 C15 -178.6(2) . . . . ?
C12 C13 C14 C19 0.0(3) . . . . ?
C13 C14 C15 C16 178.7(2) . . . . ?
C19 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C17 C18 C19 C20 -178.9(2) . . . . ?
C13 C14 C19 C18 -178.86(19) . . . . ?
C15 C14 C19 C18 -0.2(3) . . . . ?
C13 C14 C19 C20 0.5(3) . . . . ?
C15 C14 C19 C20 179.2(2) . . . . ?
C18 C19 C20 C21 179.2(2) . . . . ?
C14 C19 C20 C21 -0.2(3) . . . . ?
C18 C19 C20 C41 0.7(3) . . . . ?
C14 C19 C20 C41 -178.7(2) . . . . ?
C19 C20 C21 C12 -0.8(3) . . . . ?
C41 C20 C21 C12 177.74(19) . . . . ?
C19 C20 C21 C22 179.3(2) . . . . ?
C41 C20 C21 C22 -2.2(4) . . . . ?
C13 C12 C21 C20 1.4(3) . . . . ?
C11 C12 C21 C20 -178.00(19) . . . . ?
C13 C12 C21 C22 -178.65(19) . . . . ?
C11 C12 C21 C22 2.0(2) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C12 C21 C22 C23 -178.2(2) . . . . ?
C20 C21 C22 C27 -179.4(2) . . . . ?
C12 C21 C22 C27 0.6(2) . . . . ?
C27 C22 C23 C24 0.2(3) . . . . ?
C21 C22 C23 C24 179.0(2) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C25 C26 C27 C11 -175.4(2) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C21 C22 C27 C26 -178.7(2) . . . . ?
C23 C22 C27 C11 176.0(2) . . . . ?
C21 C22 C27 C11 -2.9(2) . . . . ?
N31 C11 C27 C26 -55.5(3) . . . . ?
C12 C11 C27 C26 179.2(2) . . . . ?
N31 C11 C27 C22 129.2(2) . . . . ?
C12 C11 C27 C22 3.9(2) . . . . ?
C12 C11 N31 C36 -165.83(18) . . . . ?
C27 C11 N31 C36 73.9(2) . . . . ?
C12 C11 N31 C32 65.5(2) . . . . ?
C27 C11 N31 C32 -54.7(3) . . . . ?
C36 N31 C32 C33 57.9(3) . . . . ?
C11 N31 C32 C33 -171.11(19) . . . . ?
N31 C32 C33 O34 -57.2(3) . . . . ?
C32 C33 O34 C35 57.8(3) . . . . ?
C33 O34 C35 C36 -58.9(3) . . . . ?
C32 N31 C36 C35 -59.1(3) . . . . ?
C11 N31 C36 C35 169.9(2) . . . . ?
O34 C35 C36 N31 59.5(3) . . . . ?
C21 C20 C41 C46 89.4(3) . . . . ?
C19 C20 C41 C46 -92.1(3) . . . . ?
C21 C20 C41 C42 -91.1(3) . . . . ?
C19 C20 C41 C42 87.4(3) . . . . ?
C46 C41 C42 C43 -1.5(3) . . . . ?
C20 C41 C42 C43 179.0(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C42 C41 C46 C45 1.5(4) . . . . ?
C20 C41 C46 C45 -179.0(2) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.040


####################################################################### 
# 
# 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_dml3
_database_code_depnum_ccdc_archive 'CCDC 1895813'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '6a in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N O'
_chemical_formula_weight         377.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.7344(4)
_cell_length_b                   18.9552(12)
_cell_length_c                   15.1244(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.856(4)
_cell_angle_gamma                90
_cell_volume                     1930.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12988
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      76.62

_exptl_crystal_description       'flat needle'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  1.580
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'STOE X-AREA Laue Analyzer'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            7422
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         75.952
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.641
_diffrn_reflns_point_group_measured_fraction_full 0.695
_reflns_number_total             5177
_reflns_number_gt                4053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.433
_reflns_Friedel_fraction_max     0.400
_reflns_Friedel_fraction_full    0.453

_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1024 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.2(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5177
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.578
_refine_ls_restrained_S_all      1.578
_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_1 C -0.4509(12) 0.4970(4) 0.7557(5) 0.0328(17) Uani 1 1 d . . . . .
H1_1 H -0.5385 0.4810 0.7057 0.039 Uiso 1 1 calc R U . . .
C2_1 C -0.2792(11) 0.5391(4) 0.7197(5) 0.0295(17) Uani 1 1 d . . . . .
C3_1 C -0.2814(12) 0.6091(4) 0.7540(5) 0.0315(17) Uani 1 1 d . . . . .
C4_1 C -0.1343(12) 0.6561(4) 0.7328(5) 0.0342(17) Uani 1 1 d . . . . .
H4_1 H -0.1354 0.7028 0.7558 0.041 Uiso 1 1 calc R U . . .
C5_1 C -0.1320(11) 0.5146(4) 0.6643(4) 0.0302(16) Uani 1 1 d . . . . .
C11_1 C -0.5601(11) 0.5524(4) 0.8101(5) 0.0331(17) Uani 1 1 d . . . . .
C12_1 C -0.4555(12) 0.6163(4) 0.8079(5) 0.0326(17) Uani 1 1 d . . . . .
C13_1 C -0.5197(13) 0.6755(5) 0.8560(5) 0.0386(19) Uani 1 1 d . . . . .
H13_1 H -0.4460 0.7182 0.8562 0.046 Uiso 1 1 calc R U . . .
C14_1 C -0.6961(14) 0.6694(5) 0.9039(5) 0.045(2) Uani 1 1 d . . . . .
H14_1 H -0.7438 0.7085 0.9367 0.054 Uiso 1 1 calc R U . . .
C15_1 C -0.8008(13) 0.6062(5) 0.9032(5) 0.045(2) Uani 1 1 d . . . . .
H15_1 H -0.9214 0.6029 0.9347 0.054 Uiso 1 1 calc R U . . .
C16_1 C -0.7320(13) 0.5473(5) 0.8570(5) 0.041(2) Uani 1 1 d . . . . .
H16_1 H -0.8038 0.5042 0.8581 0.049 Uiso 1 1 calc R U . . .
C21_1 C 0.0202(12) 0.6337(4) 0.6756(5) 0.0290(16) Uani 1 1 d . . . . .
C22_1 C 0.0228(11) 0.5640(4) 0.6424(5) 0.0293(16) Uani 1 1 d . . . . .
C23_1 C 0.1832(11) 0.5444(4) 0.5865(5) 0.0308(17) Uani 1 1 d . . . . .
H23_1 H 0.1894 0.4977 0.5640 0.037 Uiso 1 1 calc R U . . .
C24_1 C 0.3260(12) 0.5912(4) 0.5652(5) 0.0318(17) Uani 1 1 d . . . . .
H24_1 H 0.4310 0.5767 0.5282 0.038 Uiso 1 1 calc R U . . .
C25_1 C 0.3223(12) 0.6610(4) 0.5969(5) 0.0350(18) Uani 1 1 d . . . . .
H25_1 H 0.4225 0.6935 0.5803 0.042 Uiso 1 1 calc R U . . .
C26_1 C 0.1724(13) 0.6818(4) 0.6520(5) 0.0355(18) Uani 1 1 d . . . . .
H26_1 H 0.1707 0.7286 0.6744 0.043 Uiso 1 1 calc R U . . .
N31_1 N -0.3748(10) 0.4351(3) 0.8045(4) 0.0311(14) Uani 1 1 d . . . . .
C32_1 C -0.5165(13) 0.3775(4) 0.8208(6) 0.042(2) Uani 1 1 d . . . . .
H32A_1 H -0.5836 0.3641 0.7646 0.050 Uiso 1 1 calc R U . . .
H32B_1 H -0.6190 0.3937 0.8624 0.050 Uiso 1 1 calc R U . . .
C33_1 C -0.4120(15) 0.3156(5) 0.8584(6) 0.050(2) Uani 1 1 d . . . . .
H33A_1 H -0.5108 0.2787 0.8720 0.060 Uiso 1 1 calc R U . . .
H33B_1 H -0.3213 0.2963 0.8135 0.060 Uiso 1 1 calc R U . . .
O34_1 O -0.3008(10) 0.3314(3) 0.9363(4) 0.0490(16) Uani 1 1 d . . . . .
C35_1 C -0.1627(13) 0.3874(5) 0.9204(6) 0.0408(19) Uani 1 1 d . . . . .
H35A_1 H -0.0633 0.3714 0.8772 0.049 Uiso 1 1 calc R U . . .
H35B_1 H -0.0916 0.3992 0.9762 0.049 Uiso 1 1 calc R U . . .
C36_1 C -0.2668(12) 0.4531(4) 0.8850(5) 0.0362(18) Uani 1 1 d . . . . .
H36A_1 H -0.3598 0.4714 0.9296 0.043 Uiso 1 1 calc R U . . .
H36B_1 H -0.1677 0.4902 0.8726 0.043 Uiso 1 1 calc R U . . .
C41_1 C -0.1334(11) 0.4424(4) 0.6299(4) 0.0294(16) Uani 1 1 d . . . . .
C42_1 C -0.2712(13) 0.4211(4) 0.5653(5) 0.0336(18) Uani 1 1 d . . . . .
H42_1 H -0.3649 0.4543 0.5428 0.040 Uiso 1 1 calc R U . . .
C43_1 C -0.2735(13) 0.3531(5) 0.5339(5) 0.0399(19) Uani 1 1 d . . . . .
H43_1 H -0.3656 0.3399 0.4886 0.048 Uiso 1 1 calc R U . . .
C44_1 C -0.1407(13) 0.3034(4) 0.5684(5) 0.039(2) Uani 1 1 d . . . . .
H44_1 H -0.1431 0.2562 0.5475 0.047 Uiso 1 1 calc R U . . .
C45_1 C -0.0075(14) 0.3234(5) 0.6324(6) 0.043(2) Uani 1 1 d . . . . .
H45_1 H 0.0814 0.2893 0.6564 0.052 Uiso 1 1 calc R U . . .
C46_1 C 0.0015(12) 0.3917(4) 0.6630(5) 0.0333(17) Uani 1 1 d . . . . .
H46_1 H 0.0984 0.4046 0.7063 0.040 Uiso 1 1 calc R U . . .
C1_2 C 0.9842(11) 0.5122(4) 0.2256(5) 0.0309(16) Uani 1 1 d . . . . .
H1_2 H 1.0682 0.5286 0.2767 0.037 Uiso 1 1 calc R U . . .
C2_2 C 0.8157(11) 0.4660(4) 0.2598(5) 0.0293(16) Uani 1 1 d . . . . .
C3_2 C 0.8292(12) 0.3969(4) 0.2259(5) 0.0326(17) Uani 1 1 d . . . . .
C4_2 C 0.6891(12) 0.3475(4) 0.2431(5) 0.0327(17) Uani 1 1 d . . . . .
H4_2 H 0.6974 0.3019 0.2173 0.039 Uiso 1 1 calc R U . . .
C5_2 C 0.6634(11) 0.4858(4) 0.3143(5) 0.0287(16) Uani 1 1 d . . . . .
C11_2 C 1.1013(12) 0.4586(4) 0.1711(5) 0.0335(18) Uani 1 1 d . . . . .
C12_2 C 1.0072(13) 0.3934(4) 0.1695(5) 0.0353(18) Uani 1 1 d . . . . .
C13_2 C 1.0858(14) 0.3374(4) 0.1229(5) 0.0388(19) Uani 1 1 d . . . . .
H13_2 H 1.0222 0.2926 0.1234 0.047 Uiso 1 1 calc R U . . .
C14_2 C 1.2575(12) 0.3471(4) 0.0757(5) 0.0358(18) Uani 1 1 d . . . . .
H14_2 H 1.3096 0.3096 0.0414 0.043 Uiso 1 1 calc R U . . .
C15_2 C 1.3544(13) 0.4121(5) 0.0786(5) 0.040(2) Uani 1 1 d . . . . .
H15_2 H 1.4761 0.4176 0.0485 0.048 Uiso 1 1 calc R U . . .
C16_2 C 1.2765(13) 0.4691(5) 0.1247(5) 0.0379(18) Uani 1 1 d . . . . .
H16_2 H 1.3406 0.5138 0.1246 0.045 Uiso 1 1 calc R U . . .
C21_2 C 0.5300(12) 0.3643(4) 0.2999(5) 0.0337(17) Uani 1 1 d . . . . .
C22_2 C 0.5140(12) 0.4340(4) 0.3340(5) 0.0322(17) Uani 1 1 d . . . . .
C23_2 C 0.3513(12) 0.4507(4) 0.3891(5) 0.0315(17) Uani 1 1 d . . . . .
H23_2 H 0.3354 0.4972 0.4113 0.038 Uiso 1 1 calc R U . . .
C24_2 C 0.2147(12) 0.3977(5) 0.4104(5) 0.0355(18) Uani 1 1 d . . . . .
H24_2 H 0.1058 0.4089 0.4471 0.043 Uiso 1 1 calc R U . . .
C25_2 C 0.2351(13) 0.3302(5) 0.3793(5) 0.0388(19) Uani 1 1 d . . . . .
H25_2 H 0.1424 0.2951 0.3962 0.047 Uiso 1 1 calc R U . . .
C26_2 C 0.3899(12) 0.3122(4) 0.3232(5) 0.0371(18) Uani 1 1 d . . . . .
H26_2 H 0.4010 0.2655 0.3010 0.044 Uiso 1 1 calc R U . . .
N31_2 N 0.9042(10) 0.5736(3) 0.1785(4) 0.0347(15) Uani 1 1 d . . . . .
C32_2 C 1.0392(13) 0.6317(5) 0.1645(6) 0.042(2) Uani 1 1 d . . . . .
H32A_2 H 1.1429 0.6176 0.1223 0.050 Uiso 1 1 calc R U . . .
H32B_2 H 1.1052 0.6448 0.2211 0.050 Uiso 1 1 calc R U . . .
C33_2 C 0.9236(15) 0.6949(5) 0.1277(6) 0.047(2) Uani 1 1 d . . . . .
H33A_2 H 0.8268 0.7111 0.1720 0.056 Uiso 1 1 calc R U . . .
H33B_2 H 1.0165 0.7342 0.1162 0.056 Uiso 1 1 calc R U . . .
O34_2 O 0.8205(9) 0.6764(3) 0.0474(4) 0.0474(15) Uani 1 1 d . . . . .
C35_2 C 0.6884(13) 0.6192(5) 0.0629(6) 0.0404(19) Uani 1 1 d . . . . .
H35A_2 H 0.6170 0.6071 0.0072 0.048 Uiso 1 1 calc R U . . .
H35B_2 H 0.5888 0.6335 0.1069 0.048 Uiso 1 1 calc R U . . .
C36_2 C 0.7993(12) 0.5559(5) 0.0961(5) 0.0366(18) Uani 1 1 d . . . . .
H36A_2 H 0.7053 0.5168 0.1064 0.044 Uiso 1 1 calc R U . . .
H36B_2 H 0.8957 0.5404 0.0513 0.044 Uiso 1 1 calc R U . . .
C41_2 C 0.6524(11) 0.5589(4) 0.3502(4) 0.0284(16) Uani 1 1 d . . . . .
C42_2 C 0.7908(12) 0.5814(4) 0.4135(5) 0.0325(17) Uani 1 1 d . . . . .
H42_2 H 0.8917 0.5501 0.4338 0.039 Uiso 1 1 calc R U . . .
C43_2 C 0.7814(14) 0.6498(4) 0.4472(5) 0.040(2) Uani 1 1 d . . . . .
H43_2 H 0.8755 0.6643 0.4910 0.048 Uiso 1 1 calc R U . . .
C44_2 C 0.6399(13) 0.6962(4) 0.4185(5) 0.039(2) Uani 1 1 d . . . . .
H44_2 H 0.6355 0.7425 0.4424 0.047 Uiso 1 1 calc R U . . .
C45_2 C 0.5023(13) 0.6756(4) 0.3545(5) 0.0366(19) Uani 1 1 d . . . . .
H45_2 H 0.4046 0.7079 0.3335 0.044 Uiso 1 1 calc R U . . .
C46_2 C 0.5088(12) 0.6062(4) 0.3207(5) 0.0350(18) Uani 1 1 d . . . . .
H46_2 H 0.4138 0.5918 0.2773 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 N31_1 1.473(10) . ?
C1_1 C2_1 1.513(11) . ?
C1_1 C11_1 1.529(10) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C5_1 1.387(10) . ?
C2_1 C3_1 1.426(11) . ?
C3_1 C4_1 1.374(12) . ?
C3_1 C12_1 1.444(11) . ?
C4_1 C21_1 1.428(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C22_1 1.443(11) . ?
C5_1 C41_1 1.465(11) . ?
C11_1 C16_1 1.371(11) . ?
C11_1 C12_1 1.402(12) . ?
C12_1 C13_1 1.409(11) . ?
C13_1 C14_1 1.404(13) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.391(14) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.399(12) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C21_1 C22_1 1.414(11) . ?
C21_1 C26_1 1.422(11) . ?
C22_1 C23_1 1.430(10) . ?
C23_1 C24_1 1.350(11) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.408(11) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.377(11) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
N31_1 C36_1 1.450(11) . ?
N31_1 C32_1 1.474(11) . ?
C32_1 C33_1 1.477(13) . ?
C32_1 H32A_1 0.9900 . ?
C32_1 H32B_1 0.9900 . ?
C33_1 O34_1 1.418(13) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
O34_1 C35_1 1.434(11) . ?
C35_1 C36_1 1.522(12) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 H36A_1 0.9900 . ?
C36_1 H36B_1 0.9900 . ?
C41_1 C42_1 1.397(12) . ?
C41_1 C46_1 1.409(11) . ?
C42_1 C43_1 1.375(12) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.394(13) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.363(14) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.375(12) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C1_2 N31_2 1.463(10) . ?
C1_2 C2_2 1.530(10) . ?
C1_2 C11_2 1.535(10) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C5_2 1.377(10) . ?
C2_2 C3_2 1.412(11) . ?
C3_2 C4_2 1.357(12) . ?
C3_2 C12_2 1.483(12) . ?
C4_2 C21_2 1.420(11) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C22_2 1.441(10) . ?
C5_2 C41_2 1.490(10) . ?
C11_2 C12_2 1.389(11) . ?
C11_2 C16_2 1.396(11) . ?
C12_2 C13_2 1.384(11) . ?
C13_2 C14_2 1.380(12) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.394(13) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.394(12) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C21_2 C26_2 1.414(11) . ?
C21_2 C22_2 1.421(11) . ?
C22_2 C23_2 1.423(11) . ?
C23_2 C24_2 1.402(11) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.371(12) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.396(12) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
N31_2 C32_2 1.447(10) . ?
N31_2 C36_2 1.463(11) . ?
C32_2 C33_2 1.528(13) . ?
C32_2 H32A_2 0.9900 . ?
C32_2 H32B_2 0.9900 . ?
C33_2 O34_2 1.434(12) . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
O34_2 C35_2 1.424(10) . ?
C35_2 C36_2 1.495(12) . ?
C35_2 H35A_2 0.9900 . ?
C35_2 H35B_2 0.9900 . ?
C36_2 H36A_2 0.9900 . ?
C36_2 H36B_2 0.9900 . ?
C41_2 C46_2 1.387(11) . ?
C41_2 C42_2 1.393(12) . ?
C42_2 C43_2 1.395(11) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.363(13) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.386(13) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.412(11) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 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
N31_1 C1_1 C2_1 109.7(6) . . ?
N31_1 C1_1 C11_1 116.4(6) . . ?
C2_1 C1_1 C11_1 102.0(6) . . ?
N31_1 C1_1 H1_1 109.5 . . ?
C2_1 C1_1 H1_1 109.5 . . ?
C11_1 C1_1 H1_1 109.5 . . ?
C5_1 C2_1 C3_1 122.8(7) . . ?
C5_1 C2_1 C1_1 126.8(7) . . ?
C3_1 C2_1 C1_1 110.3(6) . . ?
C4_1 C3_1 C2_1 120.5(7) . . ?
C4_1 C3_1 C12_1 131.6(7) . . ?
C2_1 C3_1 C12_1 107.9(7) . . ?
C3_1 C4_1 C21_1 118.8(8) . . ?
C3_1 C4_1 H4_1 120.6 . . ?
C21_1 C4_1 H4_1 120.6 . . ?
C2_1 C5_1 C22_1 116.6(7) . . ?
C2_1 C5_1 C41_1 121.7(7) . . ?
C22_1 C5_1 C41_1 121.7(6) . . ?
C16_1 C11_1 C12_1 120.2(7) . . ?
C16_1 C11_1 C1_1 130.2(8) . . ?
C12_1 C11_1 C1_1 109.6(6) . . ?
C11_1 C12_1 C13_1 121.2(7) . . ?
C11_1 C12_1 C3_1 110.1(7) . . ?
C13_1 C12_1 C3_1 128.7(8) . . ?
C14_1 C13_1 C12_1 118.0(8) . . ?
C14_1 C13_1 H13_1 121.0 . . ?
C12_1 C13_1 H13_1 121.0 . . ?
C15_1 C14_1 C13_1 120.0(8) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C16_1 121.3(8) . . ?
C14_1 C15_1 H15_1 119.3 . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C11_1 C16_1 C15_1 119.4(9) . . ?
C11_1 C16_1 H16_1 120.3 . . ?
C15_1 C16_1 H16_1 120.3 . . ?
C22_1 C21_1 C26_1 119.8(7) . . ?
C22_1 C21_1 C4_1 120.5(7) . . ?
C26_1 C21_1 C4_1 119.7(7) . . ?
C21_1 C22_1 C23_1 117.8(7) . . ?
C21_1 C22_1 C5_1 120.7(6) . . ?
C23_1 C22_1 C5_1 121.5(7) . . ?
C24_1 C23_1 C22_1 121.1(7) . . ?
C24_1 C23_1 H23_1 119.4 . . ?
C22_1 C23_1 H23_1 119.4 . . ?
C23_1 C24_1 C25_1 121.3(7) . . ?
C23_1 C24_1 H24_1 119.3 . . ?
C25_1 C24_1 H24_1 119.3 . . ?
C26_1 C25_1 C24_1 119.5(7) . . ?
C26_1 C25_1 H25_1 120.3 . . ?
C24_1 C25_1 H25_1 120.3 . . ?
C25_1 C26_1 C21_1 120.4(7) . . ?
C25_1 C26_1 H26_1 119.8 . . ?
C21_1 C26_1 H26_1 119.8 . . ?
C36_1 N31_1 C1_1 113.6(6) . . ?
C36_1 N31_1 C32_1 110.6(6) . . ?
C1_1 N31_1 C32_1 116.9(7) . . ?
N31_1 C32_1 C33_1 110.3(7) . . ?
N31_1 C32_1 H32A_1 109.6 . . ?
C33_1 C32_1 H32A_1 109.6 . . ?
N31_1 C32_1 H32B_1 109.6 . . ?
C33_1 C32_1 H32B_1 109.6 . . ?
H32A_1 C32_1 H32B_1 108.1 . . ?
O34_1 C33_1 C32_1 113.3(8) . . ?
O34_1 C33_1 H33A_1 108.9 . . ?
C32_1 C33_1 H33A_1 108.9 . . ?
O34_1 C33_1 H33B_1 108.9 . . ?
C32_1 C33_1 H33B_1 108.9 . . ?
H33A_1 C33_1 H33B_1 107.7 . . ?
C33_1 O34_1 C35_1 110.6(7) . . ?
O34_1 C35_1 C36_1 111.6(7) . . ?
O34_1 C35_1 H35A_1 109.3 . . ?
C36_1 C35_1 H35A_1 109.3 . . ?
O34_1 C35_1 H35B_1 109.3 . . ?
C36_1 C35_1 H35B_1 109.3 . . ?
H35A_1 C35_1 H35B_1 108.0 . . ?
N31_1 C36_1 C35_1 109.0(7) . . ?
N31_1 C36_1 H36A_1 109.9 . . ?
C35_1 C36_1 H36A_1 109.9 . . ?
N31_1 C36_1 H36B_1 109.9 . . ?
C35_1 C36_1 H36B_1 109.9 . . ?
H36A_1 C36_1 H36B_1 108.3 . . ?
C42_1 C41_1 C46_1 118.0(7) . . ?
C42_1 C41_1 C5_1 121.2(7) . . ?
C46_1 C41_1 C5_1 120.7(7) . . ?
C43_1 C42_1 C41_1 121.1(8) . . ?
C43_1 C42_1 H42_1 119.4 . . ?
C41_1 C42_1 H42_1 119.4 . . ?
C42_1 C43_1 C44_1 120.0(8) . . ?
C42_1 C43_1 H43_1 120.0 . . ?
C44_1 C43_1 H43_1 120.0 . . ?
C45_1 C44_1 C43_1 119.3(8) . . ?
C45_1 C44_1 H44_1 120.3 . . ?
C43_1 C44_1 H44_1 120.3 . . ?
C44_1 C45_1 C46_1 121.7(8) . . ?
C44_1 C45_1 H45_1 119.2 . . ?
C46_1 C45_1 H45_1 119.2 . . ?
C45_1 C46_1 C41_1 119.8(8) . . ?
C45_1 C46_1 H46_1 120.1 . . ?
C41_1 C46_1 H46_1 120.1 . . ?
N31_2 C1_2 C2_2 110.5(6) . . ?
N31_2 C1_2 C11_2 117.0(6) . . ?
C2_2 C1_2 C11_2 101.1(6) . . ?
N31_2 C1_2 H1_2 109.3 . . ?
C2_2 C1_2 H1_2 109.3 . . ?
C11_2 C1_2 H1_2 109.3 . . ?
C5_2 C2_2 C3_2 121.6(7) . . ?
C5_2 C2_2 C1_2 127.5(7) . . ?
C3_2 C2_2 C1_2 110.9(6) . . ?
C4_2 C3_2 C2_2 121.5(7) . . ?
C4_2 C3_2 C12_2 130.6(7) . . ?
C2_2 C3_2 C12_2 107.9(7) . . ?
C3_2 C4_2 C21_2 119.6(7) . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C21_2 C4_2 H4_2 120.2 . . ?
C2_2 C5_2 C22_2 117.8(7) . . ?
C2_2 C5_2 C41_2 120.9(6) . . ?
C22_2 C5_2 C41_2 121.4(6) . . ?
C12_2 C11_2 C16_2 120.5(7) . . ?
C12_2 C11_2 C1_2 111.2(6) . . ?
C16_2 C11_2 C1_2 128.3(7) . . ?
C13_2 C12_2 C11_2 120.9(7) . . ?
C13_2 C12_2 C3_2 130.2(8) . . ?
C11_2 C12_2 C3_2 108.8(7) . . ?
C14_2 C13_2 C12_2 119.4(8) . . ?
C14_2 C13_2 H13_2 120.3 . . ?
C12_2 C13_2 H13_2 120.3 . . ?
C13_2 C14_2 C15_2 119.8(7) . . ?
C13_2 C14_2 H14_2 120.1 . . ?
C15_2 C14_2 H14_2 120.1 . . ?
C14_2 C15_2 C16_2 121.5(7) . . ?
C14_2 C15_2 H15_2 119.3 . . ?
C16_2 C15_2 H15_2 119.3 . . ?
C15_2 C16_2 C11_2 117.9(8) . . ?
C15_2 C16_2 H16_2 121.1 . . ?
C11_2 C16_2 H16_2 121.1 . . ?
C26_2 C21_2 C4_2 120.4(7) . . ?
C26_2 C21_2 C22_2 120.3(7) . . ?
C4_2 C21_2 C22_2 119.3(7) . . ?
C21_2 C22_2 C23_2 118.8(7) . . ?
C21_2 C22_2 C5_2 120.2(7) . . ?
C23_2 C22_2 C5_2 121.0(7) . . ?
C24_2 C23_2 C22_2 119.3(7) . . ?
C24_2 C23_2 H23_2 120.4 . . ?
C22_2 C23_2 H23_2 120.4 . . ?
C25_2 C24_2 C23_2 121.3(7) . . ?
C25_2 C24_2 H24_2 119.3 . . ?
C23_2 C24_2 H24_2 119.3 . . ?
C24_2 C25_2 C26_2 121.1(7) . . ?
C24_2 C25_2 H25_2 119.5 . . ?
C26_2 C25_2 H25_2 119.5 . . ?
C25_2 C26_2 C21_2 119.2(8) . . ?
C25_2 C26_2 H26_2 120.4 . . ?
C21_2 C26_2 H26_2 120.4 . . ?
C32_2 N31_2 C36_2 110.2(6) . . ?
C32_2 N31_2 C1_2 116.7(7) . . ?
C36_2 N31_2 C1_2 113.8(6) . . ?
N31_2 C32_2 C33_2 109.4(7) . . ?
N31_2 C32_2 H32A_2 109.8 . . ?
C33_2 C32_2 H32A_2 109.8 . . ?
N31_2 C32_2 H32B_2 109.8 . . ?
C33_2 C32_2 H32B_2 109.8 . . ?
H32A_2 C32_2 H32B_2 108.2 . . ?
O34_2 C33_2 C32_2 110.7(7) . . ?
O34_2 C33_2 H33A_2 109.5 . . ?
C32_2 C33_2 H33A_2 109.5 . . ?
O34_2 C33_2 H33B_2 109.5 . . ?
C32_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 108.1 . . ?
C35_2 O34_2 C33_2 110.0(6) . . ?
O34_2 C35_2 C36_2 110.8(7) . . ?
O34_2 C35_2 H35A_2 109.5 . . ?
C36_2 C35_2 H35A_2 109.5 . . ?
O34_2 C35_2 H35B_2 109.5 . . ?
C36_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 108.1 . . ?
N31_2 C36_2 C35_2 109.6(7) . . ?
N31_2 C36_2 H36A_2 109.8 . . ?
C35_2 C36_2 H36A_2 109.8 . . ?
N31_2 C36_2 H36B_2 109.8 . . ?
C35_2 C36_2 H36B_2 109.8 . . ?
H36A_2 C36_2 H36B_2 108.2 . . ?
C46_2 C41_2 C42_2 118.6(7) . . ?
C46_2 C41_2 C5_2 121.5(7) . . ?
C42_2 C41_2 C5_2 119.9(7) . . ?
C41_2 C42_2 C43_2 120.2(8) . . ?
C41_2 C42_2 H42_2 119.9 . . ?
C43_2 C42_2 H42_2 119.9 . . ?
C44_2 C43_2 C42_2 121.2(8) . . ?
C44_2 C43_2 H43_2 119.4 . . ?
C42_2 C43_2 H43_2 119.4 . . ?
C43_2 C44_2 C45_2 119.9(8) . . ?
C43_2 C44_2 H44_2 120.1 . . ?
C45_2 C44_2 H44_2 120.1 . . ?
C44_2 C45_2 C46_2 119.4(8) . . ?
C44_2 C45_2 H45_2 120.3 . . ?
C46_2 C45_2 H45_2 120.3 . . ?
C41_2 C46_2 C45_2 120.7(8) . . ?
C41_2 C46_2 H46_2 119.6 . . ?
C45_2 C46_2 H46_2 119.6 . . ?

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
N31_1 C1_1 C2_1 C5_1 56.8(10) . . . . ?
C11_1 C1_1 C2_1 C5_1 -179.2(7) . . . . ?
N31_1 C1_1 C2_1 C3_1 -120.4(7) . . . . ?
C11_1 C1_1 C2_1 C3_1 3.6(8) . . . . ?
C5_1 C2_1 C3_1 C4_1 0.1(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 177.5(7) . . . . ?
C5_1 C2_1 C3_1 C12_1 179.4(7) . . . . ?
C1_1 C2_1 C3_1 C12_1 -3.2(9) . . . . ?
C2_1 C3_1 C4_1 C21_1 0.2(12) . . . . ?
C12_1 C3_1 C4_1 C21_1 -178.9(8) . . . . ?
C3_1 C2_1 C5_1 C22_1 0.1(11) . . . . ?
C1_1 C2_1 C5_1 C22_1 -176.9(7) . . . . ?
C3_1 C2_1 C5_1 C41_1 -180.0(7) . . . . ?
C1_1 C2_1 C5_1 C41_1 3.1(12) . . . . ?
N31_1 C1_1 C11_1 C16_1 -62.8(11) . . . . ?
C2_1 C1_1 C11_1 C16_1 177.8(8) . . . . ?
N31_1 C1_1 C11_1 C12_1 116.7(8) . . . . ?
C2_1 C1_1 C11_1 C12_1 -2.7(8) . . . . ?
C16_1 C11_1 C12_1 C13_1 2.4(12) . . . . ?
C1_1 C11_1 C12_1 C13_1 -177.2(7) . . . . ?
C16_1 C11_1 C12_1 C3_1 -179.5(8) . . . . ?
C1_1 C11_1 C12_1 C3_1 0.9(9) . . . . ?
C4_1 C3_1 C12_1 C11_1 -179.5(8) . . . . ?
C2_1 C3_1 C12_1 C11_1 1.4(9) . . . . ?
C4_1 C3_1 C12_1 C13_1 -1.5(15) . . . . ?
C2_1 C3_1 C12_1 C13_1 179.3(8) . . . . ?
C11_1 C12_1 C13_1 C14_1 -2.3(12) . . . . ?
C3_1 C12_1 C13_1 C14_1 180.0(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.4(13) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.3(13) . . . . ?
C12_1 C11_1 C16_1 C15_1 -0.6(12) . . . . ?
C1_1 C11_1 C16_1 C15_1 178.9(7) . . . . ?
C14_1 C15_1 C16_1 C11_1 -1.3(13) . . . . ?
C3_1 C4_1 C21_1 C22_1 -0.8(11) . . . . ?
C3_1 C4_1 C21_1 C26_1 179.2(8) . . . . ?
C26_1 C21_1 C22_1 C23_1 1.0(11) . . . . ?
C4_1 C21_1 C22_1 C23_1 -179.0(7) . . . . ?
C26_1 C21_1 C22_1 C5_1 -179.0(7) . . . . ?
C4_1 C21_1 C22_1 C5_1 1.0(11) . . . . ?
C2_1 C5_1 C22_1 C21_1 -0.7(11) . . . . ?
C41_1 C5_1 C22_1 C21_1 179.4(7) . . . . ?
C2_1 C5_1 C22_1 C23_1 179.4(7) . . . . ?
C41_1 C5_1 C22_1 C23_1 -0.5(11) . . . . ?
C21_1 C22_1 C23_1 C24_1 -0.9(11) . . . . ?
C5_1 C22_1 C23_1 C24_1 179.0(7) . . . . ?
C22_1 C23_1 C24_1 C25_1 -0.2(12) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.3(12) . . . . ?
C24_1 C25_1 C26_1 C21_1 -1.2(13) . . . . ?
C22_1 C21_1 C26_1 C25_1 0.1(12) . . . . ?
C4_1 C21_1 C26_1 C25_1 -179.9(8) . . . . ?
C2_1 C1_1 N31_1 C36_1 67.3(7) . . . . ?
C11_1 C1_1 N31_1 C36_1 -47.8(9) . . . . ?
C2_1 C1_1 N31_1 C32_1 -162.0(6) . . . . ?
C11_1 C1_1 N31_1 C32_1 82.8(8) . . . . ?
C36_1 N31_1 C32_1 C33_1 -56.1(9) . . . . ?
C1_1 N31_1 C32_1 C33_1 171.8(6) . . . . ?
N31_1 C32_1 C33_1 O34_1 55.4(9) . . . . ?
C32_1 C33_1 O34_1 C35_1 -55.6(9) . . . . ?
C33_1 O34_1 C35_1 C36_1 56.2(9) . . . . ?
C1_1 N31_1 C36_1 C35_1 -169.4(6) . . . . ?
C32_1 N31_1 C36_1 C35_1 56.8(8) . . . . ?
O34_1 C35_1 C36_1 N31_1 -57.5(9) . . . . ?
C2_1 C5_1 C41_1 C42_1 71.8(9) . . . . ?
C22_1 C5_1 C41_1 C42_1 -108.3(8) . . . . ?
C2_1 C5_1 C41_1 C46_1 -106.5(9) . . . . ?
C22_1 C5_1 C41_1 C46_1 73.4(9) . . . . ?
C46_1 C41_1 C42_1 C43_1 -1.0(10) . . . . ?
C5_1 C41_1 C42_1 C43_1 -179.3(6) . . . . ?
C41_1 C42_1 C43_1 C44_1 1.9(11) . . . . ?
C42_1 C43_1 C44_1 C45_1 -1.0(11) . . . . ?
C43_1 C44_1 C45_1 C46_1 -1.0(12) . . . . ?
C44_1 C45_1 C46_1 C41_1 2.0(12) . . . . ?
C42_1 C41_1 C46_1 C45_1 -1.0(10) . . . . ?
C5_1 C41_1 C46_1 C45_1 177.4(7) . . . . ?
N31_2 C1_2 C2_2 C5_2 -56.4(10) . . . . ?
C11_2 C1_2 C2_2 C5_2 179.0(7) . . . . ?
N31_2 C1_2 C2_2 C3_2 121.8(7) . . . . ?
C11_2 C1_2 C2_2 C3_2 -2.7(8) . . . . ?
C5_2 C2_2 C3_2 C4_2 2.2(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 -176.2(7) . . . . ?
C5_2 C2_2 C3_2 C12_2 179.4(7) . . . . ?
C1_2 C2_2 C3_2 C12_2 1.0(9) . . . . ?
C2_2 C3_2 C4_2 C21_2 -3.1(12) . . . . ?
C12_2 C3_2 C4_2 C21_2 -179.6(8) . . . . ?
C3_2 C2_2 C5_2 C22_2 -1.6(11) . . . . ?
C1_2 C2_2 C5_2 C22_2 176.5(7) . . . . ?
C3_2 C2_2 C5_2 C41_2 179.5(7) . . . . ?
C1_2 C2_2 C5_2 C41_2 -2.4(12) . . . . ?
N31_2 C1_2 C11_2 C12_2 -116.5(8) . . . . ?
C2_2 C1_2 C11_2 C12_2 3.6(9) . . . . ?
N31_2 C1_2 C11_2 C16_2 61.6(11) . . . . ?
C2_2 C1_2 C11_2 C16_2 -178.4(8) . . . . ?
C16_2 C11_2 C12_2 C13_2 0.8(13) . . . . ?
C1_2 C11_2 C12_2 C13_2 179.0(7) . . . . ?
C16_2 C11_2 C12_2 C3_2 178.6(7) . . . . ?
C1_2 C11_2 C12_2 C3_2 -3.2(9) . . . . ?
C4_2 C3_2 C12_2 C13_2 -4.2(15) . . . . ?
C2_2 C3_2 C12_2 C13_2 178.9(8) . . . . ?
C4_2 C3_2 C12_2 C11_2 178.2(8) . . . . ?
C2_2 C3_2 C12_2 C11_2 1.3(9) . . . . ?
C11_2 C12_2 C13_2 C14_2 -1.6(12) . . . . ?
C3_2 C12_2 C13_2 C14_2 -178.9(8) . . . . ?
C12_2 C13_2 C14_2 C15_2 2.8(12) . . . . ?
C13_2 C14_2 C15_2 C16_2 -3.2(13) . . . . ?
C14_2 C15_2 C16_2 C11_2 2.4(12) . . . . ?
C12_2 C11_2 C16_2 C15_2 -1.1(12) . . . . ?
C1_2 C11_2 C16_2 C15_2 -179.1(7) . . . . ?
C3_2 C4_2 C21_2 C26_2 -175.9(8) . . . . ?
C3_2 C4_2 C21_2 C22_2 3.5(12) . . . . ?
C26_2 C21_2 C22_2 C23_2 -2.1(12) . . . . ?
C4_2 C21_2 C22_2 C23_2 178.5(7) . . . . ?
C26_2 C21_2 C22_2 C5_2 176.4(8) . . . . ?
C4_2 C21_2 C22_2 C5_2 -3.0(12) . . . . ?
C2_2 C5_2 C22_2 C21_2 2.1(12) . . . . ?
C41_2 C5_2 C22_2 C21_2 -179.0(7) . . . . ?
C2_2 C5_2 C22_2 C23_2 -179.5(7) . . . . ?
C41_2 C5_2 C22_2 C23_2 -0.5(12) . . . . ?
C21_2 C22_2 C23_2 C24_2 1.8(11) . . . . ?
C5_2 C22_2 C23_2 C24_2 -176.7(8) . . . . ?
C22_2 C23_2 C24_2 C25_2 0.2(12) . . . . ?
C23_2 C24_2 C25_2 C26_2 -1.8(12) . . . . ?
C24_2 C25_2 C26_2 C21_2 1.4(12) . . . . ?
C4_2 C21_2 C26_2 C25_2 179.9(7) . . . . ?
C22_2 C21_2 C26_2 C25_2 0.6(12) . . . . ?
C2_2 C1_2 N31_2 C32_2 162.8(6) . . . . ?
C11_2 C1_2 N31_2 C32_2 -82.3(9) . . . . ?
C2_2 C1_2 N31_2 C36_2 -67.0(7) . . . . ?
C11_2 C1_2 N31_2 C36_2 47.9(9) . . . . ?
C36_2 N31_2 C32_2 C33_2 56.9(9) . . . . ?
C1_2 N31_2 C32_2 C33_2 -171.3(6) . . . . ?
N31_2 C32_2 C33_2 O34_2 -57.2(9) . . . . ?
C32_2 C33_2 O34_2 C35_2 58.3(9) . . . . ?
C33_2 O34_2 C35_2 C36_2 -59.7(9) . . . . ?
C32_2 N31_2 C36_2 C35_2 -58.3(8) . . . . ?
C1_2 N31_2 C36_2 C35_2 168.4(6) . . . . ?
O34_2 C35_2 C36_2 N31_2 59.4(8) . . . . ?
C2_2 C5_2 C41_2 C46_2 109.0(8) . . . . ?
C22_2 C5_2 C41_2 C46_2 -69.9(9) . . . . ?
C2_2 C5_2 C41_2 C42_2 -69.8(9) . . . . ?
C22_2 C5_2 C41_2 C42_2 111.3(8) . . . . ?
C46_2 C41_2 C42_2 C43_2 1.1(10) . . . . ?
C5_2 C41_2 C42_2 C43_2 179.9(6) . . . . ?
C41_2 C42_2 C43_2 C44_2 -0.9(11) . . . . ?
C42_2 C43_2 C44_2 C45_2 -0.2(11) . . . . ?
C43_2 C44_2 C45_2 C46_2 1.0(11) . . . . ?
C42_2 C41_2 C46_2 C45_2 -0.3(10) . . . . ?
C5_2 C41_2 C46_2 C45_2 -179.1(6) . . . . ?
C44_2 C45_2 C46_2 C41_2 -0.7(11) . . . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.090



# start Validation Reply Form
_vrf_PLAT029_dml3                
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PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.921 Note
RESPONSE: This is the result of a data collection strategy planned 
with 100% completeness and fourfold redundancy for orthorhombic symmetry.
After structure solution the symmetry turned out to be monoclinic instead. 
The crystal and the diffractometer were not longer available to recollect 
some data. As our main intention of the experiment was the elucidation of 
the constitution and configuration, the missing few percent are not 
critical, neither for the data to parameter ratio nor the reliabilty or 
correctness or accuracy of the structure model.
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# end Validation Reply Form

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