# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_MMG0147_10B_A_0m
_database_code_depnum_ccdc_archive 'CCDC 2290713'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 Br N2 O2'
_chemical_formula_sum            'C31 H27 Br N2 O2'
_chemical_formula_weight         539.45

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7396(4)
_cell_length_b                   26.8784(14)
_cell_length_c                   12.5740(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.563(3)
_cell_angle_gamma                90
_cell_volume                     2519.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3678
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      68.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    2.470
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.702
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26987
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.288
_diffrn_reflns_theta_max         68.304
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4557
_reflns_number_gt                3678
_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    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1313P)²+4.4704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2416
_refine_ls_wR_factor_gt          0.2273
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.13908(10) -0.10844(3) 1.16159(6) 0.0746(3) Uani 1 1 d . . . . .
O1 O 0.4610(5) 0.19219(13) 0.7233(3) 0.0506(9) Uani 1 1 d . . . . .
O2 O 0.2832(8) 0.08251(17) 0.4431(3) 0.0810(15) Uani 1 1 d . . . . .
N1 N 0.3621(6) 0.09602(15) 1.0621(3) 0.0440(9) Uani 1 1 d . . . . .
N2 N 0.3757(6) 0.13704(15) 0.5836(3) 0.0426(9) Uani 1 1 d . . . . .
C1 C 0.3178(7) 0.05056(19) 1.1009(4) 0.0444(11) Uani 1 1 d . . . . .
C2 C 0.3094(9) 0.0376(2) 1.2061(5) 0.0548(14) Uani 1 1 d . . . . .
C3 C 0.2570(8) -0.0099(2) 1.2233(5) 0.0592(15) Uani 1 1 d . . . . .
H3 H 0.2489 -0.0195 1.2928 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2165(7) -0.0432(2) 1.1366(5) 0.0519(13) Uani 1 1 d . . . . .
C5 C 0.2235(7) -0.03177(19) 1.0330(5) 0.0467(12) Uani 1 1 d . . . . .
H5 H 0.1951 -0.0554 0.9769 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2741(6) 0.01625(17) 1.0125(4) 0.0396(10) Uani 1 1 d . . . . .
C7 C 0.2935(6) 0.04216(16) 0.9170(4) 0.0358(10) Uani 1 1 d . . . . .
C8 C 0.3503(6) 0.09102(17) 0.9512(4) 0.0369(10) Uani 1 1 d . . . . .
C9 C 0.3846(6) 0.12663(17) 0.8788(4) 0.0380(10) Uani 1 1 d . . . . .
C10 C 0.3629(6) 0.11386(16) 0.7702(4) 0.0362(10) Uani 1 1 d . . . . .
C11 C 0.3014(6) 0.06539(17) 0.7310(4) 0.0362(10) Uani 1 1 d . . . . .
C12 C 0.2755(8) 0.05351(18) 0.6187(4) 0.0476(12) Uani 1 1 d . . . . .
C13 C 0.2150(9) 0.0067(2) 0.5799(5) 0.0622(16) Uani 1 1 d . . . . .
H13 H 0.2003 -0.0012 0.5060 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1765(11) -0.0281(2) 0.6510(5) 0.0709(19) Uani 1 1 d . . . . .
H14 H 0.1320 -0.0591 0.6239 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2027(8) -0.01788(19) 0.7605(5) 0.0534(14) Uani 1 1 d . . . . .
H15 H 0.1780 -0.0421 0.8070 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2667(6) 0.02901(16) 0.8040(4) 0.0386(10) Uani 1 1 d . . . . .
C17 C 0.4043(6) 0.15110(17) 0.6942(4) 0.0388(10) Uani 1 1 d . . . . .
C18 C 0.3091(8) 0.0909(2) 0.5404(4) 0.0521(13) Uani 1 1 d . . . . .
C19 C 0.4182(6) 0.17236(17) 0.5070(4) 0.0401(11) Uani 1 1 d . . . . .
C20 C 0.5805(7) 0.16748(19) 0.4807(4) 0.0453(11) Uani 1 1 d . . . . .
C21 C 0.6165(8) 0.1997(2) 0.4051(5) 0.0532(14) Uani 1 1 d . . . . .
C22 C 0.4969(8) 0.2365(2) 0.3544(4) 0.0507(13) Uani 1 1 d . . . . .
C23 C 0.3373(8) 0.2404(2) 0.3827(5) 0.0527(13) Uani 1 1 d . . . . .
C24 C 0.2950(7) 0.2081(2) 0.4584(4) 0.0457(11) Uani 1 1 d . . . . .
C25 C 0.3836(8) 0.1432(2) 1.1221(5) 0.0514(13) Uani 1 1 d . . . . .
C26 C 0.2073(8) 0.1716(2) 1.1041(5) 0.0555(14) Uani 1 1 d . . . . .
H26A H 0.1505 0.1738 1.0255 0.067 Uiso 1 1 calc R U . . .
H26B H 0.2327 0.2051 1.1322 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0769(9) 0.1471(2) 1.1605(6) 0.0648(16) Uani 1 1 d . . . . .
H27A H 0.0471 0.1141 1.1301 0.078 Uiso 1 1 calc R U . . .
H27B H 0.1352 0.1436 1.2387 0.078 Uiso 1 1 calc R U . . .
C28 C -0.0931(11) 0.1765(3) 1.1463(8) 0.092(2) Uani 1 1 d . . . . .
H28A H -0.0645 0.2093 1.1764 0.138 Uiso 1 1 calc R U . . .
H28B H -0.1693 0.1601 1.1842 0.138 Uiso 1 1 calc R U . . .
H28C H -0.1540 0.1790 1.0692 0.138 Uiso 1 1 calc R U . . .
C29 C 0.7116(9) 0.1271(3) 0.5314(6) 0.0771(19) Uani 1 1 d . . . . .
H29A H 0.6622 0.0953 0.5044 0.116 Uiso 1 1 calc R U . . .
H29B H 0.7342 0.1281 0.6102 0.116 Uiso 1 1 calc R U . . .
H29C H 0.8219 0.1322 0.5117 0.116 Uiso 1 1 calc R U . . .
C30 C 0.5432(11) 0.2709(3) 0.2724(6) 0.0754(19) Uani 1 1 d . . . . .
H30A H 0.4399 0.2754 0.2107 0.113 Uiso 1 1 calc R U . . .
H30B H 0.6391 0.2568 0.2472 0.113 Uiso 1 1 calc R U . . .
H30C H 0.5800 0.3024 0.3067 0.113 Uiso 1 1 calc R U . . .
C31 C 0.1157(8) 0.2119(3) 0.4827(7) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.0408 0.1848 0.4477 0.122 Uiso 1 1 calc R U . . .
H31B H 0.0600 0.2428 0.4548 0.122 Uiso 1 1 calc R U . . .
H31C H 0.1317 0.2103 0.5610 0.122 Uiso 1 1 calc R U . . .
H9 H 0.428(7) 0.159(2) 0.915(4) 0.047(14) Uiso 1 1 d . . . . .
H21 H 0.733(8) 0.193(2) 0.391(5) 0.055(15) Uiso 1 1 d . . . . .
H25A H 0.470(9) 0.159(2) 1.103(5) 0.060(17) Uiso 1 1 d . . . . .
H23 H 0.268(7) 0.263(2) 0.359(4) 0.041(15) Uiso 1 1 d . . . . .
H2 H 0.341(8) 0.057(2) 1.255(5) 0.049(17) Uiso 1 1 d . . . . .
H25B H 0.437(10) 0.138(3) 1.200(7) 0.08(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.906(5) . ?
O1 C17 1.208(6) . ?
O2 C18 1.206(6) . ?
N1 C8 1.380(6) . ?
N1 C1 1.392(6) . ?
N1 C25 1.462(7) . ?
N2 C18 1.396(7) . ?
N2 C17 1.400(6) . ?
N2 C19 1.451(6) . ?
C1 C2 1.386(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.375(9) . ?
C2 H2 0.80(6) . ?
C3 C4 1.381(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(7) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(6) . ?
C7 C8 1.415(6) . ?
C7 C16 1.425(6) . ?
C8 C9 1.394(6) . ?
C9 C10 1.374(7) . ?
C9 H9 1.00(6) . ?
C10 C11 1.429(6) . ?
C10 C17 1.477(6) . ?
C11 C12 1.408(6) . ?
C11 C16 1.415(6) . ?
C12 C13 1.385(7) . ?
C12 C18 1.478(7) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(7) . ?
C15 H15 0.9300 . ?
C19 C24 1.376(7) . ?
C19 C20 1.389(7) . ?
C20 C21 1.368(7) . ?
C20 C29 1.505(8) . ?
C21 C22 1.388(8) . ?
C21 H21 0.98(6) . ?
C22 C23 1.378(8) . ?
C22 C30 1.498(7) . ?
C23 C24 1.392(7) . ?
C23 H23 0.81(6) . ?
C24 C31 1.501(7) . ?
C25 C26 1.526(9) . ?
C25 H25A 0.88(6) . ?
C25 H25B 0.96(8) . ?
C26 C27 1.529(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.504(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C1 108.2(4) . . ?
C8 N1 C25 125.0(4) . . ?
C1 N1 C25 125.9(4) . . ?
C18 N2 C17 124.7(4) . . ?
C18 N2 C19 116.7(4) . . ?
C17 N2 C19 118.6(4) . . ?
C2 C1 N1 129.3(5) . . ?
C2 C1 C6 121.6(5) . . ?
N1 C1 C6 109.1(4) . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 H2 123(4) . . ?
C1 C2 H2 119(4) . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 123.6(5) . . ?
C5 C4 Br1 117.6(5) . . ?
C3 C4 Br1 118.8(4) . . ?
C4 C5 C6 118.3(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 134.8(5) . . ?
C1 C6 C7 106.6(4) . . ?
C8 C7 C16 118.9(4) . . ?
C8 C7 C6 106.9(4) . . ?
C16 C7 C6 134.2(4) . . ?
N1 C8 C9 128.3(4) . . ?
N1 C8 C7 109.2(4) . . ?
C9 C8 C7 122.5(4) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 127(3) . . ?
C8 C9 H9 114(3) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 C17 119.0(4) . . ?
C11 C10 C17 120.3(4) . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 C10 119.8(4) . . ?
C16 C11 C10 120.7(4) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 C18 119.0(5) . . ?
C11 C12 C18 120.7(4) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.3(4) . . ?
C15 C16 C7 123.4(4) . . ?
C11 C16 C7 118.3(4) . . ?
O1 C17 N2 119.7(4) . . ?
O1 C17 C10 123.2(4) . . ?
N2 C17 C10 117.1(4) . . ?
O2 C18 N2 120.3(5) . . ?
O2 C18 C12 122.5(5) . . ?
N2 C18 C12 117.2(4) . . ?
C24 C19 C20 121.6(4) . . ?
C24 C19 N2 119.9(4) . . ?
C20 C19 N2 118.5(4) . . ?
C21 C20 C19 118.1(5) . . ?
C21 C20 C29 120.7(5) . . ?
C19 C20 C29 121.2(5) . . ?
C20 C21 C22 122.3(5) . . ?
C20 C21 H21 112(3) . . ?
C22 C21 H21 126(3) . . ?
C23 C22 C21 118.1(5) . . ?
C23 C22 C30 121.8(6) . . ?
C21 C22 C30 120.2(5) . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23 121(4) . . ?
C24 C23 H23 118(4) . . ?
C19 C24 C23 118.5(5) . . ?
C19 C24 C31 121.7(5) . . ?
C23 C24 C31 119.8(5) . . ?
N1 C25 C26 112.5(5) . . ?
N1 C25 H25A 105(4) . . ?
C26 C25 H25A 116(4) . . ?
N1 C25 H25B 111(4) . . ?
C26 C25 H25B 110(4) . . ?
H25A C25 H25B 102(6) . . ?
C25 C26 C27 113.1(5) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.6(6) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 -179.5(5) . . . . ?
C25 N1 C1 C2 -10.2(9) . . . . ?
C8 N1 C1 C6 -1.0(5) . . . . ?
C25 N1 C1 C6 168.3(5) . . . . ?
N1 C1 C2 C3 178.3(5) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 Br1 -178.6(4) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
Br1 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C4 C5 C6 C7 -178.6(5) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
N1 C1 C6 C5 -179.3(4) . . . . ?
C2 C1 C6 C7 178.8(5) . . . . ?
N1 C1 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 -180.0(5) . . . . ?
C1 C6 C7 C8 0.7(5) . . . . ?
C5 C6 C7 C16 0.8(9) . . . . ?
C1 C6 C7 C16 -178.6(5) . . . . ?
C1 N1 C8 C9 -179.2(5) . . . . ?
C25 N1 C8 C9 11.4(8) . . . . ?
C1 N1 C8 C7 1.4(5) . . . . ?
C25 N1 C8 C7 -168.0(5) . . . . ?
C16 C7 C8 N1 178.1(4) . . . . ?
C6 C7 C8 N1 -1.3(5) . . . . ?
C16 C7 C8 C9 -1.3(7) . . . . ?
C6 C7 C8 C9 179.3(4) . . . . ?
N1 C8 C9 C10 -179.4(5) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 1.8(7) . . . . ?
C8 C9 C10 C17 -178.2(4) . . . . ?
C9 C10 C11 C12 178.3(5) . . . . ?
C17 C10 C11 C12 -1.7(7) . . . . ?
C9 C10 C11 C16 -1.9(7) . . . . ?
C17 C10 C11 C16 178.1(4) . . . . ?
C16 C11 C12 C13 0.6(8) . . . . ?
C10 C11 C12 C13 -179.6(5) . . . . ?
C16 C11 C12 C18 179.4(5) . . . . ?
C10 C11 C12 C18 -0.8(8) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C18 C12 C13 C14 -177.6(6) . . . . ?
C12 C13 C14 C15 -2.2(11) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C14 C15 C16 C11 0.6(9) . . . . ?
C14 C15 C16 C7 178.8(6) . . . . ?
C12 C11 C16 C15 -1.5(7) . . . . ?
C10 C11 C16 C15 178.7(5) . . . . ?
C12 C11 C16 C7 -179.8(4) . . . . ?
C10 C11 C16 C7 0.4(7) . . . . ?
C8 C7 C16 C15 -177.1(5) . . . . ?
C6 C7 C16 C15 2.1(8) . . . . ?
C8 C7 C16 C11 1.1(6) . . . . ?
C6 C7 C16 C11 -179.7(5) . . . . ?
C18 N2 C17 O1 -179.3(5) . . . . ?
C19 N2 C17 O1 1.0(7) . . . . ?
C18 N2 C17 C10 0.9(7) . . . . ?
C19 N2 C17 C10 -178.8(4) . . . . ?
C9 C10 C17 O1 1.9(7) . . . . ?
C11 C10 C17 O1 -178.1(5) . . . . ?
C9 C10 C17 N2 -178.3(4) . . . . ?
C11 C10 C17 N2 1.7(6) . . . . ?
C17 N2 C18 O2 177.6(6) . . . . ?
C19 N2 C18 O2 -2.7(8) . . . . ?
C17 N2 C18 C12 -3.3(8) . . . . ?
C19 N2 C18 C12 176.4(5) . . . . ?
C13 C12 C18 O2 1.2(10) . . . . ?
C11 C12 C18 O2 -177.7(6) . . . . ?
C13 C12 C18 N2 -177.9(6) . . . . ?
C11 C12 C18 N2 3.2(8) . . . . ?
C18 N2 C19 C24 96.3(6) . . . . ?
C17 N2 C19 C24 -84.0(6) . . . . ?
C18 N2 C19 C20 -80.7(6) . . . . ?
C17 N2 C19 C20 99.1(5) . . . . ?
C24 C19 C20 C21 0.5(8) . . . . ?
N2 C19 C20 C21 177.4(4) . . . . ?
C24 C19 C20 C29 -177.8(6) . . . . ?
N2 C19 C20 C29 -0.9(8) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C29 C20 C21 C22 178.2(6) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C20 C21 C22 C30 179.8(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C30 C22 C23 C24 179.6(6) . . . . ?
C20 C19 C24 C23 -1.1(8) . . . . ?
N2 C19 C24 C23 -178.0(5) . . . . ?
C20 C19 C24 C31 177.0(6) . . . . ?
N2 C19 C24 C31 0.2(8) . . . . ?
C22 C23 C24 C19 1.4(8) . . . . ?
C22 C23 C24 C31 -176.8(6) . . . . ?
C8 N1 C25 C26 79.7(6) . . . . ?
C1 N1 C25 C26 -87.8(6) . . . . ?
N1 C25 C26 C27 70.6(6) . . . . ?
C25 C26 C27 C28 177.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C26 H26A Br1 0.97 3.29 4.052(6) 136.9 3_557
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556
C2 H2 O2 0.80(6) 2.61(6) 3.272(7) 141(5) 1_556

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.106

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_MMG0153_10B_0m
_database_code_depnum_ccdc_archive 'CCDC 2290714'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H41 N3 O2, C4 H8 O2'
_chemical_formula_sum            'C50 H49 N3 O4'
_chemical_formula_weight         755.92

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

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

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

_cell_length_a                   16.6094(6)
_cell_length_b                   9.5173(3)
_cell_length_c                   27.5112(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.757(2)
_cell_angle_gamma                90
_cell_volume                     4205.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4320
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      68.73

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.641
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Crystal selected for X-ray experiment was thin plate
 with dimensions  0.641 mm x 0.298 mm x 0.212 mm
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32567
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.751
_diffrn_reflns_theta_max         68.734
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             7120
_reflns_number_gt                4320
_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    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0708P)²+3.4237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7120
_refine_ls_number_parameters     526
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79867(13) -0.1523(2) 0.15257(8) 0.0526(6) Uani 1 1 d . . . . .
O2 O 0.53223(15) -0.1412(3) 0.16494(10) 0.0683(7) Uani 1 1 d . . . . .
N1 N 0.94539(15) 0.2293(2) 0.27768(9) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.66563(15) -0.1472(3) 0.15915(9) 0.0434(6) Uani 1 1 d . . . . .
N3 N 0.87076(17) 0.5972(3) 0.41675(10) 0.0462(7) Uani 1 1 d . . . . .
C1 C 0.93738(19) 0.3253(3) 0.31390(11) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.9991(2) 0.3966(3) 0.34869(12) 0.0418(8) Uani 1 1 d . . . . .
C3 C 0.9753(2) 0.4844(3) 0.38215(12) 0.0466(8) Uani 1 1 d . . . . .
H3 H 1.0157 0.5315 0.4062 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8915(2) 0.5040(3) 0.38062(12) 0.0433(8) Uani 1 1 d . . . . .
C5 C 0.8297(2) 0.4349(3) 0.34595(11) 0.0420(8) Uani 1 1 d . . . . .
H5 H 0.7740 0.4492 0.3452 0.050 Uiso 1 1 calc R U . . .
C6 C 0.85186(19) 0.3426(3) 0.31183(11) 0.0380(7) Uani 1 1 d . . . . .
C7 C 0.80677(18) 0.2476(3) 0.27387(11) 0.0376(7) Uani 1 1 d . . . . .
C8 C 0.86707(18) 0.1805(3) 0.25401(11) 0.0382(7) Uani 1 1 d . . . . .
C9 C 0.84663(18) 0.0747(3) 0.21800(11) 0.0383(7) Uani 1 1 d . . . . .
H9 H 0.8871 0.0360 0.2041 0.046 Uiso 1 1 calc R U . . .
C10 C 0.76567(18) 0.0285(3) 0.20337(11) 0.0369(7) Uani 1 1 d . . . . .
C11 C 0.70271(18) 0.0912(3) 0.22304(11) 0.0384(7) Uani 1 1 d . . . . .
C12 C 0.62059(19) 0.0377(3) 0.20861(12) 0.0447(8) Uani 1 1 d . . . . .
C13 C 0.5593(2) 0.0978(4) 0.22737(14) 0.0597(10) Uani 1 1 d . . . . .
H13 H 0.5054 0.0620 0.2182 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5775(2) 0.2115(4) 0.25995(15) 0.0623(10) Uani 1 1 d . . . . .
H14 H 0.5353 0.2533 0.2715 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6570(2) 0.2630(4) 0.27531(13) 0.0516(9) Uani 1 1 d . . . . .
H15 H 0.6682 0.3376 0.2978 0.062 Uiso 1 1 calc R U . . .
C16 C 0.72211(18) 0.2043(3) 0.25746(12) 0.0399(7) Uani 1 1 d . . . . .
C17 C 0.74662(19) -0.0944(3) 0.16997(11) 0.0407(7) Uani 1 1 d . . . . .
C18 C 0.6009(2) -0.0872(4) 0.17629(13) 0.0481(8) Uani 1 1 d . . . . .
C19 C 0.6508(2) -0.2823(4) 0.13428(14) 0.0509(9) Uani 1 1 d . . . . .
C20 C 0.6193(2) -0.2885(5) 0.08269(15) 0.0639(10) Uani 1 1 d . . . . .
C21 C 0.6077(3) -0.4239(6) 0.06112(19) 0.0888(15) Uani 1 1 d . . . . .
H21 H 0.5862 -0.4323 0.0266 0.107 Uiso 1 1 calc R U . . .
C22 C 0.6273(3) -0.5436(6) 0.0894(3) 0.1011(18) Uani 1 1 d . . . . .
C23 C 0.6579(3) -0.5300(5) 0.1403(2) 0.0985(16) Uani 1 1 d . . . . .
H23 H 0.6707 -0.6109 0.1597 0.118 Uiso 1 1 calc R U . . .
C24 C 0.6703(2) -0.4015(4) 0.16380(17) 0.0695(11) Uani 1 1 d . . . . .
C25 C 1.0229(2) 0.1744(3) 0.26999(14) 0.0521(9) Uani 1 1 d D . . . .
H25A H 1.0670 0.2410 0.2838 0.063 Uiso 1 1 calc R U . . .
H25B H 1.0177 0.1685 0.2341 0.063 Uiso 1 1 calc R U . . .
C26 C 1.0483(3) 0.0353(5) 0.2924(2) 0.0895(15) Uani 1 1 d D . . . .
H26A H 1.0022 -0.0291 0.2806 0.107 Uiso 1 1 calc R U . . .
H26B H 1.0942 0.0019 0.2797 0.107 Uiso 1 1 calc R U . . .
C27 C 1.0723(4) 0.0281(5) 0.3444(2) 0.123(2) Uani 1 1 d D . . . .
H27A H 1.0255 0.0551 0.3575 0.147 Uiso 1 1 calc R U . . .
H27B H 1.1167 0.0952 0.3568 0.147 Uiso 1 1 calc R U . . .
C28 C 1.1032(5) -0.1230(5) 0.3652(2) 0.140(3) Uani 1 1 d D . . . .
H28A H 1.0613 -0.1914 0.3510 0.210 Uiso 1 1 calc R U . . .
H28B H 1.1134 -0.1237 0.4011 0.210 Uiso 1 1 calc R U . . .
H28C H 1.1537 -0.1456 0.3560 0.210 Uiso 1 1 calc R U . . .
C29 C 0.5979(3) -0.1575(6) 0.05181(16) 0.0927(15) Uani 1 1 d . . . . .
H29A H 0.5531 -0.1095 0.0610 0.139 Uiso 1 1 calc R U . . .
H29B H 0.5811 -0.1819 0.0168 0.139 Uiso 1 1 calc R U . . .
H29C H 0.6457 -0.0972 0.0578 0.139 Uiso 1 1 calc R U . . .
C30 C 0.6134(4) -0.6865(6) 0.0633(3) 0.176(4) Uani 1 1 d . . . . .
H30A H 0.6604 -0.7461 0.0769 0.264 Uiso 1 1 calc R U . . .
H30B H 0.6071 -0.6742 0.0279 0.264 Uiso 1 1 calc R U . . .
H30C H 0.5640 -0.7288 0.0688 0.264 Uiso 1 1 calc R U . . .
C31 C 0.7033(3) -0.3914(5) 0.22007(18) 0.1013(16) Uani 1 1 d . . . . .
H31A H 0.6604 -0.3565 0.2345 0.152 Uiso 1 1 calc R U . . .
H31B H 0.7500 -0.3284 0.2280 0.152 Uiso 1 1 calc R U . . .
H31C H 0.7206 -0.4827 0.2335 0.152 Uiso 1 1 calc R U . . .
C32 C 0.85296(19) 0.5417(3) 0.46019(11) 0.0413(7) Uani 1 1 d . . . . .
C33 C 0.8483(2) 0.3977(3) 0.46681(13) 0.0568(9) Uani 1 1 d . . . . .
H33 H 0.8592 0.3367 0.4429 0.068 Uiso 1 1 calc R U . . .
C34 C 0.8275(3) 0.3445(4) 0.50850(14) 0.0650(11) Uani 1 1 d . . . . .
H34 H 0.8246 0.2477 0.5125 0.078 Uiso 1 1 calc R U . . .
C35 C 0.8113(2) 0.4320(4) 0.54398(14) 0.0625(10) Uani 1 1 d . . . . .
H35 H 0.7960 0.3956 0.5717 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8178(2) 0.5750(4) 0.53835(12) 0.0531(9) Uani 1 1 d . . . . .
H36 H 0.8076 0.6344 0.5629 0.064 Uiso 1 1 calc R U . . .
C37 C 0.83918(19) 0.6330(3) 0.49714(11) 0.0411(7) Uani 1 1 d . . . . .
C38 C 0.8553(2) 0.7901(3) 0.49457(12) 0.0511(9) Uani 1 1 d . . . . .
C39 C 0.8449(2) 0.8353(3) 0.44020(12) 0.0473(8) Uani 1 1 d . . . . .
C40 C 0.8299(3) 0.9732(4) 0.42539(15) 0.0768(13) Uani 1 1 d . . . . .
H40 H 0.8221 1.0386 0.4489 0.092 Uiso 1 1 calc R U . . .
C41 C 0.8258(3) 1.0181(4) 0.37765(16) 0.0951(16) Uani 1 1 d . . . . .
H41 H 0.8164 1.1123 0.3692 0.114 Uiso 1 1 calc R U . . .
C42 C 0.8359(3) 0.9224(4) 0.34244(16) 0.0816(13) Uani 1 1 d . . . . .
H42 H 0.8327 0.9516 0.3097 0.098 Uiso 1 1 calc R U . . .
C43 C 0.8507(2) 0.7845(4) 0.35516(13) 0.0584(10) Uani 1 1 d . . . . .
H43 H 0.8576 0.7202 0.3311 0.070 Uiso 1 1 calc R U . . .
C44 C 0.85566(19) 0.7387(3) 0.40440(12) 0.0423(8) Uani 1 1 d . . . . .
C45 C 0.7964(3) 0.8738(4) 0.51834(17) 0.0948(16) Uani 1 1 d . . . . .
H45A H 0.8077 0.9723 0.5167 0.142 Uiso 1 1 calc R U . . .
H45B H 0.8048 0.8462 0.5528 0.142 Uiso 1 1 calc R U . . .
H45C H 0.7398 0.8551 0.5004 0.142 Uiso 1 1 calc R U . . .
C46 C 0.9463(3) 0.8179(5) 0.52264(16) 0.0896(15) Uani 1 1 d . . . . .
H46A H 0.9824 0.7675 0.5065 0.134 Uiso 1 1 calc R U . . .
H46B H 0.9557 0.7868 0.5568 0.134 Uiso 1 1 calc R U . . .
H46C H 0.9577 0.9167 0.5221 0.134 Uiso 1 1 calc R U . . .
H2 H 1.0549(18) 0.382(3) 0.3513(10) 0.033(8) Uiso 1 1 d . . . . .
O51 O 0.6043(3) 0.7390(8) 0.39453(19) 0.1478(18) Uani 1 1 d . . . . .
O52 O 0.6477(2) 0.5946(6) 0.34372(19) 0.162(2) Uani 1 1 d . . . . .
C51 C 0.5887(5) 0.9882(11) 0.3863(4) 0.211(4) Uani 1 1 d . . . . .
H51A H 0.6398 1.0364 0.4013 0.317 Uiso 1 1 calc R U . . .
H51B H 0.5611 0.9644 0.4119 0.317 Uiso 1 1 calc R U . . .
H51C H 0.5533 1.0480 0.3618 0.317 Uiso 1 1 calc R U . . .
C52 C 0.6074(6) 0.8555(12) 0.3610(3) 0.179(3) Uani 1 1 d . . . . .
H52A H 0.5666 0.8423 0.3292 0.214 Uiso 1 1 calc R U . . .
H52B H 0.6621 0.8615 0.3547 0.214 Uiso 1 1 calc R U . . .
C54 C 0.6274(3) 0.6088(11) 0.3833(3) 0.139(3) Uani 1 1 d . . . . .
C56 C 0.6238(4) 0.5000(10) 0.4202(3) 0.165(3) Uani 1 1 d . . . . .
H56A H 0.6221 0.4092 0.4048 0.248 Uiso 1 1 calc R U . . .
H56B H 0.5746 0.5130 0.4320 0.248 Uiso 1 1 calc R U . . .
H56C H 0.6722 0.5064 0.4480 0.248 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.221(3) . ?
O2 C18 1.216(4) . ?
N1 C8 1.379(4) . ?
N1 C1 1.383(4) . ?
N1 C25 1.455(4) . ?
N2 C17 1.395(4) . ?
N2 C18 1.402(4) . ?
N2 C19 1.448(4) . ?
N3 C44 1.396(4) . ?
N3 C32 1.405(4) . ?
N3 C4 1.438(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.92(3) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C5 C6 1.401(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(4) . ?
C7 C8 1.410(4) . ?
C7 C16 1.424(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.425(4) . ?
C10 C17 1.472(4) . ?
C11 C16 1.416(4) . ?
C11 C12 1.415(4) . ?
C12 C13 1.378(4) . ?
C12 C18 1.470(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(4) . ?
C15 H15 0.9300 . ?
C19 C20 1.383(5) . ?
C19 C24 1.384(5) . ?
C20 C21 1.411(6) . ?
C20 C29 1.500(6) . ?
C21 C22 1.372(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(7) . ?
C22 C30 1.527(7) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9300 . ?
C24 C31 1.508(6) . ?
C25 C26 1.475(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.386(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.584(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.387(4) . ?
C32 C37 1.399(4) . ?
C33 C34 1.376(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.524(4) . ?
C38 C39 1.523(4) . ?
C38 C45 1.531(5) . ?
C38 C46 1.535(5) . ?
C39 C40 1.378(5) . ?
C39 C44 1.391(4) . ?
C40 C41 1.366(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.405(4) . ?
C43 H43 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O51 C54 1.356(8) . ?
O51 C52 1.451(9) . ?
O52 C54 1.227(7) . ?
C51 C52 1.512(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C54 C56 1.461(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C1 108.1(2) . . ?
C8 N1 C25 125.1(3) . . ?
C1 N1 C25 126.4(3) . . ?
C17 N2 C18 124.3(3) . . ?
C17 N2 C19 117.3(2) . . ?
C18 N2 C19 117.9(3) . . ?
C44 N3 C32 120.4(3) . . ?
C44 N3 C4 119.1(2) . . ?
C32 N3 C4 119.7(2) . . ?
N1 C1 C2 129.1(3) . . ?
N1 C1 C6 109.1(3) . . ?
C2 C1 C6 121.8(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 119.7(17) . . ?
C1 C2 H2 122.0(17) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 N3 120.4(3) . . ?
C3 C4 N3 118.3(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 134.7(3) . . ?
C1 C6 C7 106.7(3) . . ?
C8 C7 C16 119.2(3) . . ?
C8 C7 C6 106.0(3) . . ?
C16 C7 C6 134.5(3) . . ?
N1 C8 C9 127.5(3) . . ?
N1 C8 C7 110.0(3) . . ?
C9 C8 C7 122.3(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 C17 118.4(3) . . ?
C11 C10 C17 120.5(3) . . ?
C16 C11 C12 120.0(3) . . ?
C16 C11 C10 120.6(3) . . ?
C12 C11 C10 119.4(3) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 C18 119.3(3) . . ?
C11 C12 C18 120.8(3) . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.0(3) . . ?
C15 C16 C7 123.9(3) . . ?
C11 C16 C7 118.1(3) . . ?
O1 C17 N2 119.7(3) . . ?
O1 C17 C10 122.8(3) . . ?
N2 C17 C10 117.5(3) . . ?
O2 C18 N2 119.4(3) . . ?
O2 C18 C12 123.2(3) . . ?
N2 C18 C12 117.4(3) . . ?
C20 C19 C24 122.6(4) . . ?
C20 C19 N2 119.8(3) . . ?
C24 C19 N2 117.7(3) . . ?
C19 C20 C21 116.4(4) . . ?
C19 C20 C29 121.3(4) . . ?
C21 C20 C29 122.3(4) . . ?
C22 C21 C20 122.2(5) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C30 122.5(6) . . ?
C21 C22 C30 119.2(6) . . ?
C22 C23 C24 122.5(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C19 117.9(4) . . ?
C23 C24 C31 120.8(4) . . ?
C19 C24 C31 121.3(4) . . ?
N1 C25 C26 115.5(3) . . ?
N1 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 116.9(4) . . ?
C27 C26 H26A 108.1 . . ?
C25 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C25 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 113.5(5) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 119.5(3) . . ?
C33 C32 N3 120.9(3) . . ?
C37 C32 N3 119.6(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C32 118.1(3) . . ?
C36 C37 C38 120.9(3) . . ?
C32 C37 C38 120.8(3) . . ?
C39 C38 C37 110.2(3) . . ?
C39 C38 C45 110.4(3) . . ?
C37 C38 C45 110.6(3) . . ?
C39 C38 C46 107.2(3) . . ?
C37 C38 C46 107.9(3) . . ?
C45 C38 C46 110.5(4) . . ?
C40 C39 C44 117.8(3) . . ?
C40 C39 C38 121.7(3) . . ?
C44 C39 C38 120.4(3) . . ?
C41 C40 C39 122.9(4) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C42 119.1(4) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 N3 120.8(3) . . ?
C39 C44 C43 119.4(3) . . ?
N3 C44 C43 119.8(3) . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C54 O51 C52 119.7(7) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O51 C52 C51 107.5(8) . . ?
O51 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
O51 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O52 C54 O51 117.4(10) . . ?
O52 C54 C56 127.4(9) . . ?
O51 C54 C56 115.2(7) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 176.5(3) . . . . ?
C25 N1 C1 C2 4.0(5) . . . . ?
C8 N1 C1 C6 -2.5(3) . . . . ?
C25 N1 C1 C6 -175.0(3) . . . . ?
N1 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 N3 179.9(3) . . . . ?
C44 N3 C4 C5 -89.3(4) . . . . ?
C32 N3 C4 C5 80.6(4) . . . . ?
C44 N3 C4 C3 91.6(4) . . . . ?
C32 N3 C4 C3 -98.5(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
N3 C4 C5 C6 -178.7(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C7 174.9(3) . . . . ?
N1 C1 C6 C5 179.3(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
N1 C1 C6 C7 2.5(3) . . . . ?
C2 C1 C6 C7 -176.6(3) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C1 C6 C7 C8 -1.5(3) . . . . ?
C5 C6 C7 C16 -3.7(6) . . . . ?
C1 C6 C7 C16 172.4(3) . . . . ?
C1 N1 C8 C9 -174.5(3) . . . . ?
C25 N1 C8 C9 -1.9(5) . . . . ?
C1 N1 C8 C7 1.6(3) . . . . ?
C25 N1 C8 C7 174.2(3) . . . . ?
C16 C7 C8 N1 -175.0(2) . . . . ?
C6 C7 C8 N1 0.0(3) . . . . ?
C16 C7 C8 C9 1.3(4) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
N1 C8 C9 C10 171.8(3) . . . . ?
C7 C8 C9 C10 -3.8(4) . . . . ?
C8 C9 C10 C11 2.5(4) . . . . ?
C8 C9 C10 C17 -172.8(3) . . . . ?
C9 C10 C11 C16 1.1(4) . . . . ?
C17 C10 C11 C16 176.3(3) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C17 C10 C11 C12 -2.5(4) . . . . ?
C16 C11 C12 C13 1.3(5) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C16 C11 C12 C18 -174.8(3) . . . . ?
C10 C11 C12 C18 4.0(4) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C18 C12 C13 C14 176.8(3) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C14 C15 C16 C7 -176.5(3) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C10 C11 C16 C15 179.5(3) . . . . ?
C12 C11 C16 C7 175.2(3) . . . . ?
C10 C11 C16 C7 -3.6(4) . . . . ?
C8 C7 C16 C15 179.2(3) . . . . ?
C6 C7 C16 C15 5.9(5) . . . . ?
C8 C7 C16 C11 2.4(4) . . . . ?
C6 C7 C16 C11 -170.9(3) . . . . ?
C18 N2 C17 O1 -178.6(3) . . . . ?
C19 N2 C17 O1 9.9(4) . . . . ?
C18 N2 C17 C10 2.8(4) . . . . ?
C19 N2 C17 C10 -168.7(3) . . . . ?
C9 C10 C17 O1 -4.1(4) . . . . ?
C11 C10 C17 O1 -179.4(3) . . . . ?
C9 C10 C17 N2 174.5(3) . . . . ?
C11 C10 C17 N2 -0.8(4) . . . . ?
C17 N2 C18 O2 -179.8(3) . . . . ?
C19 N2 C18 O2 -8.3(5) . . . . ?
C17 N2 C18 C12 -1.3(4) . . . . ?
C19 N2 C18 C12 170.2(3) . . . . ?
C13 C12 C18 O2 0.1(5) . . . . ?
C11 C12 C18 O2 176.2(3) . . . . ?
C13 C12 C18 N2 -178.3(3) . . . . ?
C11 C12 C18 N2 -2.2(4) . . . . ?
C17 N2 C19 C20 -97.4(4) . . . . ?
C18 N2 C19 C20 90.6(4) . . . . ?
C17 N2 C19 C24 81.8(4) . . . . ?
C18 N2 C19 C24 -90.3(4) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
N2 C19 C20 C21 179.1(3) . . . . ?
C24 C19 C20 C29 179.3(4) . . . . ?
N2 C19 C20 C29 -1.6(5) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C29 C20 C21 C22 -179.9(4) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C20 C21 C22 C30 -179.7(4) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C30 C22 C23 C24 -180.0(5) . . . . ?
C22 C23 C24 C19 0.0(7) . . . . ?
C22 C23 C24 C31 179.3(5) . . . . ?
C20 C19 C24 C23 0.3(6) . . . . ?
N2 C19 C24 C23 -178.8(4) . . . . ?
C20 C19 C24 C31 -179.0(4) . . . . ?
N2 C19 C24 C31 1.9(6) . . . . ?
C8 N1 C25 C26 -72.9(4) . . . . ?
C1 N1 C25 C26 98.4(4) . . . . ?
N1 C25 C26 C27 -68.5(6) . . . . ?
C25 C26 C27 C28 -176.8(5) . . . . ?
C44 N3 C32 C33 164.3(3) . . . . ?
C4 N3 C32 C33 -5.4(5) . . . . ?
C44 N3 C32 C37 -15.2(4) . . . . ?
C4 N3 C32 C37 175.1(3) . . . . ?
C37 C32 C33 C34 2.1(5) . . . . ?
N3 C32 C33 C34 -177.4(3) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 -1.6(6) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C35 C36 C37 C32 1.0(5) . . . . ?
C35 C36 C37 C38 -173.2(3) . . . . ?
C33 C32 C37 C36 -2.6(5) . . . . ?
N3 C32 C37 C36 177.0(3) . . . . ?
C33 C32 C37 C38 171.7(3) . . . . ?
N3 C32 C37 C38 -8.8(4) . . . . ?
C36 C37 C38 C39 -158.6(3) . . . . ?
C32 C37 C38 C39 27.3(4) . . . . ?
C36 C37 C38 C45 -36.3(5) . . . . ?
C32 C37 C38 C45 149.6(3) . . . . ?
C36 C37 C38 C46 84.6(4) . . . . ?
C32 C37 C38 C46 -89.5(4) . . . . ?
C37 C38 C39 C40 159.2(3) . . . . ?
C45 C38 C39 C40 36.8(5) . . . . ?
C46 C38 C39 C40 -83.6(4) . . . . ?
C37 C38 C39 C44 -25.0(4) . . . . ?
C45 C38 C39 C44 -147.4(3) . . . . ?
C46 C38 C39 C44 92.2(4) . . . . ?
C44 C39 C40 C41 -0.5(7) . . . . ?
C38 C39 C40 C41 175.5(4) . . . . ?
C39 C40 C41 C42 0.9(8) . . . . ?
C40 C41 C42 C43 -0.7(8) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C40 C39 C44 N3 -179.8(3) . . . . ?
C38 C39 C44 N3 4.2(5) . . . . ?
C40 C39 C44 C43 -0.2(5) . . . . ?
C38 C39 C44 C43 -176.2(3) . . . . ?
C32 N3 C44 C39 17.7(5) . . . . ?
C4 N3 C44 C39 -172.6(3) . . . . ?
C32 N3 C44 C43 -161.9(3) . . . . ?
C4 N3 C44 C43 7.8(5) . . . . ?
C42 C43 C44 C39 0.4(5) . . . . ?
C42 C43 C44 N3 180.0(4) . . . . ?
C54 O51 C52 C51 -173.1(6) . . . . ?
C52 O51 C54 O52 -2.4(9) . . . . ?
C52 O51 C54 C56 178.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.92(3) 2.48(3) 3.401(4) 173(2) 2_755
C5 H5 O52 0.93 2.50 3.370(5) 154.9 .
C5 H5 O52 0.93 2.50 3.370(5) 154.9 .
C2 H2 O1 0.92(3) 2.48(3) 3.401(4) 173(2) 2_755

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.047

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_2023_08_10_dt_jw-156_n_auto
_database_code_depnum_ccdc_archive 'CCDC 2333246'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre University of Warsaw
Poland
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'JW 156'
_chemical_name_systematic        'MMG 156'
_chemical_formula_moiety         'C43 H35 N3 O3, C H2 Cl2'
_chemical_formula_sum            'C44 H37 Cl2 N3 O3'
_chemical_formula_weight         726.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H37 Cl2 N3 O3'
_chemical_oxdiff_usercomment     '100 K'
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'
Cl Cl 0.3639 0.7018 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.9323(4)
_cell_length_b                   11.41330(17)
_cell_length_c                   13.3857(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5023(15)
_cell_angle_gamma                90
_cell_volume                     3624.94(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8830
_cell_measurement_theta_min      4.2900
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 5 -1 0.0410
-11 -3 6 0.0421
14 -3 -2 0.0320
-7 6 -3 0.0422
1 4 7 0.0654
-15 0 2 0.0303
15 1 0 0.0242
-5 -4 -7 0.0594
-14 -2 -2 0.0427
8 4 -6 0.0676

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.1817 5.3544 -1.1470 0.0204 0.7728 0.6344
-11.3842 -2.9359 5.5954 -0.0140 -0.5765 0.8170
14.2720 -2.8035 -2.0165 -0.0092 -0.3241 -0.9460
-6.7069 6.0835 -2.7262 0.0240 0.9218 0.3870
1.4087 3.9695 7.1291 0.9739 -0.0252 0.2257
-15.4795 -0.2759 1.7756 -0.2717 0.0061 0.9624
15.2248 1.1723 -0.0812 0.4840 -0.0116 -0.8750
-4.5016 -3.9050 -6.5533 -0.9994 0.0257 -0.0239
-13.9766 -2.1067 -1.8302 -0.6923 0.0171 0.7214
8.0942 4.4577 -5.8054 0.0198 0.7925 -0.6095

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.201
_diffrn_reflns_theta_min         3.726
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -35.00   0.50    0.20    --    0.00 121.00 -81.00   50
  2  ω    -73.00 -47.00   0.50    0.20    --    0.00 153.00  77.00   52
  3  ω    -12.00  14.00   0.50    0.20    --    0.00  57.00   0.00   52
  4  ω    -15.00  78.00   0.50    0.20    --    0.00  57.00-150.00  186
  5  ω     36.00  62.00   0.50    0.20    --    0.00  57.00   0.00   52
  6  ω   -130.00-105.00   0.50    2.00    --  -54.00-121.00-164.00   50
  7  ω    -99.00 -54.00   0.50    2.00    --  -54.00-153.00  36.00   90
  8  ω   -133.00 -86.00   0.50    2.00    --  -54.00 -99.00-120.00   94
  9  ω   -127.00 -91.00   0.50    2.00    --  -54.00 -99.00 -60.00   72
 10  ω   -138.00 -93.00   0.50    2.00    --  -54.00 -99.00 -90.00   90
 11  ω   -140.00-112.00   0.50    2.00    --  -54.00 -99.00  60.00   56
 12  ω   -140.00 -90.00   0.50    2.00    --  -54.00 -99.00-150.00  100
 13  ω     36.00 110.00   0.50    2.00    --   55.77-121.00-164.00  148
 14  ω     93.00 126.00   0.50    2.00    --   55.77 153.00  77.00   66
 15  ω     35.00 134.00   0.50    2.00    --   55.77  57.00 -90.00  198
 16  ω     83.00 110.00   0.50    5.00    --  111.55-121.00-164.00   54
 17  ω     99.00 167.00   0.50    5.00    --  111.55 121.00 -81.00  136
 18  ω     74.00 132.00   0.50    5.00    --  111.55-153.00  36.00  116
 19  ω     76.00 116.00   0.50    5.00    --  111.55 153.00  77.00   80
 20  ω     77.00 117.00   0.50    5.00    --  111.55  61.00 -90.00   80
 21  ω     85.00 177.00   0.50    5.00    --  111.55  61.00 -30.00  184
 22  ω     83.00 116.00   0.50    5.00    --  111.55 -61.00 150.00   66
 23  ω     80.00 105.00   0.50    5.00    --  111.55 -94.00-150.00   50
 24  ω     77.00 156.00   0.50    5.00    --  111.55  61.00-150.00  158
 25  ω     27.00  69.00   0.50    5.00    --  111.55 -94.00-150.00   84
 26  ω     49.00 102.00   0.50    5.00    --  111.55-111.00  90.00  106
 27  ω    116.00 149.00   0.50    5.00    --  111.55  77.00 -90.00   66
 28  ω     70.00 112.00   0.50    5.00    --  111.55  77.00 -90.00   84
 29  ω    139.00 168.00   0.50    5.00    --  111.55  61.00-120.00   58
 30  ω     70.00 159.00   0.50    5.00    --  111.55  77.00   0.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0265972000
_diffrn_orient_matrix_UB_12      0.0737324000
_diffrn_orient_matrix_UB_13      0.0902946000
_diffrn_orient_matrix_UB_21      -0.0097377000
_diffrn_orient_matrix_UB_22      0.1120939000
_diffrn_orient_matrix_UB_23      -0.0640214000
_diffrn_orient_matrix_UB_31      -0.0584272000
_diffrn_orient_matrix_UB_32      0.0148552000
_diffrn_orient_matrix_UB_33      0.0349340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5724
_reflns_number_total             7095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+1.3822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1A-C49 \\sim Cl1B-C49
 with sigma of 0.02
 Cl1B-C49 \\sim Cl1A-C49
 with sigma of 0.01
3. Others
 Sof(H49C)=Sof(H49D)=Sof(Cl1B)=1-FVAR(1)
 Sof(H49A)=Sof(H49B)=Sof(Cl1A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C49(H49C,H49D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C17(H17), C23(H23),
 C25(H25), C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42),
  C43(H43)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.21326(7) 0.75443(14) 0.49815(12) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.26897(7) 0.75606(14) 0.46014(12) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.30728(7) 0.84182(14) 0.49508(12) 0.0195(3) Uani 1 1 d . . . . .
H4 H 0.297624 0.898832 0.541622 0.023 Uiso 1 1 calc R U . . .
C5 C 0.36054(7) 0.84479(14) 0.46181(12) 0.0192(3) Uani 1 1 d . . . . .
H5 H 0.386689 0.904404 0.485391 0.023 Uiso 1 1 calc R U . . .
C6 C 0.37506(6) 0.76165(14) 0.39514(11) 0.0182(3) Uani 1 1 d . . . . .
H6 H 0.411496 0.763957 0.374291 0.022 Uiso 1 1 calc R U . . .
C7 C 0.33672(6) 0.67277(13) 0.35702(11) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.34869(6) 0.58499(14) 0.28686(11) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.39727(7) 0.55627(13) 0.23882(11) 0.0167(3) Uani 1 1 d . . . . .
C10 C 0.45176(6) 0.60343(13) 0.24123(11) 0.0172(3) Uani 1 1 d . . . . .
H10 H 0.462899 0.669741 0.281909 0.021 Uiso 1 1 calc R U . . .
C11 C 0.48880(6) 0.55181(14) 0.18355(12) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.47341(7) 0.45236(14) 0.12413(12) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.499782 0.418877 0.085159 0.023 Uiso 1 1 calc R U . . .
C13 C 0.42049(7) 0.40243(14) 0.12148(11) 0.0186(3) Uani 1 1 d . . . . .
H13 H 0.410316 0.334548 0.082208 0.022 Uiso 1 1 calc R U . . .
C14 C 0.38248(7) 0.45550(13) 0.17874(11) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.30720(7) 0.50123(13) 0.25297(11) 0.0174(3) Uani 1 1 d . . . . .
C17 C 0.25367(7) 0.49996(14) 0.28578(12) 0.0194(3) Uani 1 1 d . . . . .
H17 H 0.226168 0.443333 0.261208 0.023 Uiso 1 1 calc R U . . .
C18 C 0.24251(7) 0.58330(14) 0.35447(12) 0.0188(3) Uani 1 1 d . . . . .
C19 C 0.18665(7) 0.57995(14) 0.39083(12) 0.0209(3) Uani 1 1 d . . . . .
C20 C 0.28273(7) 0.67086(14) 0.39072(11) 0.0177(3) Uani 1 1 d . . . . .
C21 C 0.11969(7) 0.66461(15) 0.49172(12) 0.0211(3) Uani 1 1 d . . . . .
C22 C 0.10956(7) 0.59683(15) 0.57390(13) 0.0238(3) Uani 1 1 d . . . . .
C23 C 0.05488(8) 0.59396(16) 0.59825(13) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.047006 0.547440 0.653583 0.031 Uiso 1 1 calc R U . . .
C24 C 0.01129(7) 0.65719(16) 0.54403(14) 0.0281(4) Uani 1 1 d . . . . .
C25 C 0.02329(8) 0.72320(17) 0.46251(14) 0.0300(4) Uani 1 1 d . . . . .
H25 H -0.006139 0.766481 0.424766 0.036 Uiso 1 1 calc R U . . .
C26 C 0.07727(8) 0.72786(16) 0.43435(13) 0.0265(4) Uani 1 1 d . . . . .
C27 C 0.15615(8) 0.52869(18) 0.63456(15) 0.0330(4) Uani 1 1 d . . . . .
H27A H 0.175769 0.480983 0.589180 0.049 Uiso 1 1 calc R U . . .
H27B H 0.140112 0.477547 0.682295 0.049 Uiso 1 1 calc R U . . .
H27C H 0.182880 0.583238 0.671667 0.049 Uiso 1 1 calc R U . . .
C28 C -0.04732(8) 0.65461(19) 0.57440(17) 0.0377(5) Uani 1 1 d . . . . .
H28A H -0.056245 0.574779 0.594132 0.057 Uiso 1 1 calc R U . . .
H28B H -0.074635 0.679572 0.517401 0.057 Uiso 1 1 calc R U . . .
H28C H -0.049091 0.707821 0.631361 0.057 Uiso 1 1 calc R U . . .
C29 C 0.08923(9) 0.8007(2) 0.34565(16) 0.0378(5) Uani 1 1 d . . . . .
H29A H 0.112594 0.868044 0.369653 0.057 Uiso 1 1 calc R U . . .
H29B H 0.053625 0.828383 0.308731 0.057 Uiso 1 1 calc R U . . .
H29C H 0.109241 0.752914 0.300887 0.057 Uiso 1 1 calc R U . . .
C32 C 0.55444(7) 0.69615(13) 0.12693(11) 0.0167(3) Uani 1 1 d . . . . .
C33 C 0.51099(7) 0.75773(14) 0.07015(11) 0.0189(3) Uani 1 1 d . . . . .
H33 H 0.473033 0.733596 0.070568 0.023 Uiso 1 1 calc R U . . .
C34 C 0.52286(7) 0.85459(14) 0.01268(12) 0.0220(3) Uani 1 1 d . . . . .
H34 H 0.492921 0.895209 -0.026253 0.026 Uiso 1 1 calc R U . . .
C35 C 0.57783(7) 0.89194(14) 0.01192(12) 0.0228(3) Uani 1 1 d . . . . .
H35 H 0.585640 0.958806 -0.026187 0.027 Uiso 1 1 calc R U . . .
C36 C 0.62163(7) 0.83038(14) 0.06769(12) 0.0203(3) Uani 1 1 d . . . . .
H36 H 0.659534 0.854894 0.067336 0.024 Uiso 1 1 calc R U . . .
C37 C 0.60984(7) 0.73375(14) 0.12341(11) 0.0174(3) Uani 1 1 d . . . . .
C39 C 0.64546(7) 0.57431(14) 0.22595(12) 0.0196(3) Uani 1 1 d . . . . .
C40 C 0.69203(7) 0.51315(16) 0.26980(13) 0.0250(4) Uani 1 1 d . . . . .
H40 H 0.728836 0.539981 0.262365 0.030 Uiso 1 1 calc R U . . .
C41 C 0.68500(8) 0.41224(16) 0.32486(14) 0.0277(4) Uani 1 1 d . . . . .
H41 H 0.716933 0.369420 0.354669 0.033 Uiso 1 1 calc R U . . .
C42 C 0.63127(7) 0.37450(15) 0.33604(12) 0.0236(3) Uani 1 1 d . . . . .
H42 H 0.626374 0.306521 0.374917 0.028 Uiso 1 1 calc R U . . .
C43 C 0.58442(7) 0.43529(14) 0.29082(11) 0.0193(3) Uani 1 1 d . . . . .
H43 H 0.547715 0.408206 0.298663 0.023 Uiso 1 1 calc R U . . .
C44 C 0.59071(7) 0.53566(14) 0.23402(11) 0.0176(3) Uani 1 1 d . . . . .
C45 C 0.29636(7) 0.32615(14) 0.13662(12) 0.0195(3) Uani 1 1 d . . . . .
H45A H 0.270352 0.294147 0.181542 0.023 Uiso 1 1 calc R U . . .
H45B H 0.323162 0.263249 0.124535 0.023 Uiso 1 1 calc R U . . .
C46 C 0.26243(7) 0.36002(14) 0.03653(12) 0.0208(3) Uani 1 1 d . . . . .
H46A H 0.288594 0.382980 -0.011547 0.025 Uiso 1 1 calc R U . . .
H46B H 0.238527 0.428617 0.046866 0.025 Uiso 1 1 calc R U . . .
C47 C 0.22499(7) 0.25934(15) -0.00859(13) 0.0253(4) Uani 1 1 d . . . . .
H47A H 0.248629 0.189101 -0.014347 0.030 Uiso 1 1 calc R U . . .
H47B H 0.197165 0.240072 0.037525 0.030 Uiso 1 1 calc R U . . .
C48 C 0.19383(8) 0.28922(18) -0.11207(14) 0.0326(4) Uani 1 1 d . . . . .
H48A H 0.221182 0.303565 -0.159156 0.049 Uiso 1 1 calc R U . . .
H48B H 0.170925 0.359639 -0.107079 0.049 Uiso 1 1 calc R U . . .
H48C H 0.169332 0.223673 -0.136529 0.049 Uiso 1 1 calc R U . . .
N1 N 0.17576(6) 0.66576(12) 0.46077(10) 0.0204(3) Uani 1 1 d . . . . .
N15 N 0.32790(6) 0.42378(12) 0.18784(10) 0.0182(3) Uani 1 1 d . . . . .
N31 N 0.54459(6) 0.59882(12) 0.18619(10) 0.0193(3) Uani 1 1 d . . . . .
O30 O 0.20001(5) 0.82512(11) 0.55903(10) 0.0290(3) Uani 1 1 d . . . . .
O38 O 0.65588(5) 0.67582(10) 0.17444(9) 0.0230(3) Uani 1 1 d . . . . .
O47 O 0.15119(5) 0.50727(11) 0.36255(10) 0.0280(3) Uani 1 1 d . . . . .
C49 C 0.08815(10) 0.5516(2) 0.13635(19) 0.0460(5) Uani 1 1 d D . . . .
H49A H 0.111775 0.578107 0.198477 0.055 Uiso 0.65(3) 1 calc R U P A 1
H49B H 0.091606 0.610464 0.083193 0.055 Uiso 0.65(3) 1 calc R U P A 1
H49C H 0.113036 0.549081 0.201487 0.055 Uiso 0.35(3) 1 calc R U P A 2
H49D H 0.094881 0.626800 0.103070 0.055 Uiso 0.35(3) 1 calc R U P A 2
Cl1A Cl 0.11410(14) 0.4171(6) 0.0989(10) 0.0725(15) Uani 0.65(3) 1 d D . P A 1
Cl1B Cl 0.1055(6) 0.4365(7) 0.0608(11) 0.0638(19) Uani 0.35(3) 1 d D . P A 2
Cl50 Cl 0.01827(3) 0.54570(6) 0.15884(7) 0.0701(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.488(2) . ?
C2 N1 1.401(2) . ?
C2 O30 1.218(2) . ?
C3 C4 1.381(2) . ?
C3 C20 1.413(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.417(2) . ?
C7 C8 1.428(2) . ?
C7 C20 1.423(2) . ?
C8 C9 1.438(2) . ?
C8 C16 1.410(2) . ?
C9 C10 1.407(2) . ?
C9 C14 1.422(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(2) . ?
C11 C12 1.407(2) . ?
C11 N31 1.435(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(2) . ?
C14 N15 1.376(2) . ?
C16 C17 1.408(2) . ?
C16 N15 1.378(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(2) . ?
C18 C19 1.482(2) . ?
C18 C20 1.428(2) . ?
C19 N1 1.403(2) . ?
C19 O47 1.212(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.392(2) . ?
C21 N1 1.455(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.507(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 C25 1.387(3) . ?
C24 C28 1.511(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(2) . ?
C26 C29 1.507(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.395(2) . ?
C32 C37 1.400(2) . ?
C32 N31 1.403(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(2) . ?
C37 O38 1.3861(19) . ?
C39 C40 1.379(2) . ?
C39 C44 1.400(2) . ?
C39 O38 1.3873(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(2) . ?
C44 N31 1.401(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(2) . ?
C45 N15 1.465(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.532(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.524(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 Cl1A 1.754(4) . ?
C49 Cl1B 1.741(5) . ?
C49 Cl50 1.739(2) . ?

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
N1 C2 C3 116.59(14) . . ?
O30 C2 C3 122.94(15) . . ?
O30 C2 N1 120.46(15) . . ?
C4 C3 C2 118.57(14) . . ?
C4 C3 C20 120.60(14) . . ?
C20 C3 C2 120.83(14) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.99(14) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.32(14) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.33(14) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 124.27(14) . . ?
C6 C7 C20 117.94(14) . . ?
C20 C7 C8 117.78(14) . . ?
C7 C8 C9 134.22(14) . . ?
C16 C8 C7 119.62(14) . . ?
C16 C8 C9 106.15(13) . . ?
C10 C9 C8 134.71(15) . . ?
C10 C9 C14 118.95(14) . . ?
C14 C9 C8 106.33(13) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.98(14) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 121.35(14) . . ?
C10 C11 N31 119.32(14) . . ?
C12 C11 N31 119.31(14) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.16(14) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.71(15) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C9 121.84(14) . . ?
N15 C14 C9 109.39(13) . . ?
N15 C14 C13 128.77(15) . . ?
C17 C16 C8 122.55(14) . . ?
N15 C16 C8 110.01(13) . . ?
N15 C16 C17 127.42(14) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.79(14) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 C19 117.69(14) . . ?
C17 C18 C20 122.07(15) . . ?
C20 C18 C19 120.24(14) . . ?
N1 C19 C18 117.09(14) . . ?
O47 C19 C18 122.71(15) . . ?
O47 C19 N1 120.20(14) . . ?
C3 C20 C7 119.81(14) . . ?
C3 C20 C18 120.02(14) . . ?
C7 C20 C18 120.17(14) . . ?
C22 C21 C26 122.31(15) . . ?
C22 C21 N1 119.50(15) . . ?
C26 C21 N1 118.13(15) . . ?
C21 C22 C27 121.31(15) . . ?
C23 C22 C21 117.72(16) . . ?
C23 C22 C27 120.97(16) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.01(16) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C28 120.57(17) . . ?
C25 C24 C23 118.28(16) . . ?
C25 C24 C28 121.15(18) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.89(17) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 117.79(16) . . ?
C21 C26 C29 121.39(16) . . ?
C25 C26 C29 120.82(17) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C32 C37 117.96(14) . . ?
C33 C32 N31 122.60(14) . . ?
C37 C32 N31 119.44(14) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.53(15) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.63(15) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.31(15) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.94(15) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 121.61(15) . . ?
C36 C37 O38 116.22(14) . . ?
O38 C37 C32 122.17(14) . . ?
C40 C39 C44 121.32(15) . . ?
C40 C39 O38 116.52(15) . . ?
O38 C39 C44 122.16(14) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.88(16) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.63(16) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.44(15) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.66(15) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 N31 119.47(14) . . ?
C43 C44 C39 118.03(15) . . ?
C43 C44 N31 122.50(14) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
N15 C45 H45A 108.8 . . ?
N15 C45 H45B 108.8 . . ?
N15 C45 C46 113.68(13) . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 111.94(14) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 C46 112.47(15) . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2 N1 C19 125.22(13) . . ?
C2 N1 C21 118.45(13) . . ?
C19 N1 C21 116.25(13) . . ?
C14 N15 C16 108.12(13) . . ?
C14 N15 C45 126.56(13) . . ?
C16 N15 C45 125.31(13) . . ?
C32 N31 C11 120.44(13) . . ?
C44 N31 C11 119.59(13) . . ?
C44 N31 C32 119.03(13) . . ?
C37 O38 C39 117.42(12) . . ?
H49A C49 H49B 107.7 . . ?
H49C C49 H49D 107.9 . . ?
Cl1A C49 H49A 108.8 . . ?
Cl1A C49 H49B 108.8 . . ?
Cl1B C49 H49C 109.1 . . ?
Cl1B C49 H49D 109.1 . . ?
Cl50 C49 H49A 108.8 . . ?
Cl50 C49 H49B 108.8 . . ?
Cl50 C49 H49C 109.1 . . ?
Cl50 C49 H49D 109.1 . . ?
Cl50 C49 Cl1A 113.6(2) . . ?
Cl50 C49 Cl1B 112.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 179.08(14) . . . . ?
C2 C3 C20 C7 -178.71(14) . . . . ?
C2 C3 C20 C18 1.4(2) . . . . ?
C3 C2 N1 C19 -0.3(2) . . . . ?
C3 C2 N1 C21 -176.74(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C3 C20 C7 0.5(2) . . . . ?
C4 C3 C20 C18 -179.42(15) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C8 179.13(14) . . . . ?
C5 C6 C7 C20 -0.8(2) . . . . ?
C6 C7 C8 C9 2.2(3) . . . . ?
C6 C7 C8 C16 -179.34(14) . . . . ?
C6 C7 C20 C3 0.0(2) . . . . ?
C6 C7 C20 C18 179.87(14) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C7 C8 C9 C14 178.20(16) . . . . ?
C7 C8 C16 C17 -0.1(2) . . . . ?
C7 C8 C16 N15 -178.67(13) . . . . ?
C8 C7 C20 C3 -179.97(14) . . . . ?
C8 C7 C20 C18 -0.1(2) . . . . ?
C8 C9 C10 C11 179.99(16) . . . . ?
C8 C9 C14 C13 -179.43(14) . . . . ?
C8 C9 C14 N15 0.52(17) . . . . ?
C8 C16 C17 C18 -0.9(2) . . . . ?
C8 C16 N15 C14 0.12(17) . . . . ?
C8 C16 N15 C45 -179.01(14) . . . . ?
C9 C8 C16 C17 178.75(14) . . . . ?
C9 C8 C16 N15 0.20(17) . . . . ?
C9 C10 C11 C12 -1.1(2) . . . . ?
C9 C10 C11 N31 -179.52(13) . . . . ?
C9 C14 N15 C16 -0.41(17) . . . . ?
C9 C14 N15 C45 178.72(14) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
C10 C9 C14 N15 179.54(13) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 N31 C32 -82.19(19) . . . . ?
C10 C11 N31 C44 109.01(17) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C11 N31 C32 99.35(17) . . . . ?
C12 C11 N31 C44 -69.45(19) . . . . ?
C12 C13 C14 C9 -0.8(2) . . . . ?
C12 C13 C14 N15 179.30(15) . . . . ?
C13 C14 N15 C16 179.54(15) . . . . ?
C13 C14 N15 C45 -1.3(3) . . . . ?
C14 C9 C10 C11 1.3(2) . . . . ?
C16 C8 C9 C10 -179.23(16) . . . . ?
C16 C8 C9 C14 -0.43(16) . . . . ?
C16 C17 C18 C19 -178.50(14) . . . . ?
C16 C17 C18 C20 1.4(2) . . . . ?
C17 C16 N15 C14 -178.33(15) . . . . ?
C17 C16 N15 C45 2.5(3) . . . . ?
C17 C18 C19 N1 -179.83(14) . . . . ?
C17 C18 C19 O47 0.1(2) . . . . ?
C17 C18 C20 C3 178.92(15) . . . . ?
C17 C18 C20 C7 -1.0(2) . . . . ?
C18 C19 N1 C2 0.5(2) . . . . ?
C18 C19 N1 C21 177.03(14) . . . . ?
C19 C18 C20 C3 -1.1(2) . . . . ?
C19 C18 C20 C7 178.94(14) . . . . ?
C20 C3 C4 C5 -0.1(2) . . . . ?
C20 C7 C8 C9 -177.91(16) . . . . ?
C20 C7 C8 C16 0.6(2) . . . . ?
C20 C18 C19 N1 0.2(2) . . . . ?
C20 C18 C19 O47 -179.81(16) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C21 C26 C29 -179.99(18) . . . . ?
C22 C21 N1 C2 -94.07(19) . . . . ?
C22 C21 N1 C19 89.15(19) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C22 C23 C24 C28 -178.32(17) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
C24 C25 C26 C29 -179.77(18) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C26 C21 C22 C27 179.72(17) . . . . ?
C26 C21 N1 C2 88.88(19) . . . . ?
C26 C21 N1 C19 -87.90(19) . . . . ?
C27 C22 C23 C24 179.27(17) . . . . ?
C28 C24 C25 C26 179.08(18) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
C32 C37 O38 C39 3.2(2) . . . . ?
C33 C32 C37 C36 1.5(2) . . . . ?
C33 C32 C37 O38 -177.74(14) . . . . ?
C33 C32 N31 C11 5.6(2) . . . . ?
C33 C32 N31 C44 174.51(14) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 C32 -1.0(2) . . . . ?
C35 C36 C37 O38 178.33(14) . . . . ?
C36 C37 O38 C39 -176.12(14) . . . . ?
C37 C32 C33 C34 -0.7(2) . . . . ?
C37 C32 N31 C11 -174.02(14) . . . . ?
C37 C32 N31 C44 -5.2(2) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C39 C44 N31 C11 172.20(14) . . . . ?
C39 C44 N31 C32 3.2(2) . . . . ?
C40 C39 C44 C43 2.2(2) . . . . ?
C40 C39 C44 N31 -178.41(15) . . . . ?
C40 C39 O38 C37 175.23(14) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
C41 C42 C43 C44 -0.4(2) . . . . ?
C42 C43 C44 C39 -1.3(2) . . . . ?
C42 C43 C44 N31 179.26(15) . . . . ?
C43 C44 N31 C11 -8.4(2) . . . . ?
C43 C44 N31 C32 -177.37(14) . . . . ?
C44 C39 C40 C41 -1.2(3) . . . . ?
C44 C39 O38 C37 -5.2(2) . . . . ?
C45 C46 C47 C48 -176.12(14) . . . . ?
C46 C45 N15 C14 -91.50(18) . . . . ?
C46 C45 N15 C16 87.48(18) . . . . ?
N1 C2 C3 C4 -179.90(14) . . . . ?
N1 C2 C3 C20 -0.7(2) . . . . ?
N1 C21 C22 C23 -177.17(15) . . . . ?
N1 C21 C22 C27 2.8(2) . . . . ?
N1 C21 C26 C25 177.92(15) . . . . ?
N1 C21 C26 C29 -3.0(3) . . . . ?
N15 C16 C17 C18 177.40(15) . . . . ?
N15 C45 C46 C47 -173.53(13) . . . . ?
N31 C11 C12 C13 178.33(14) . . . . ?
N31 C32 C33 C34 179.64(14) . . . . ?
N31 C32 C37 C36 -178.78(14) . . . . ?
N31 C32 C37 O38 1.9(2) . . . . ?
O30 C2 C3 C4 -0.3(2) . . . . ?
O30 C2 C3 C20 178.93(16) . . . . ?
O30 C2 N1 C19 -179.90(16) . . . . ?
O30 C2 N1 C21 3.6(2) . . . . ?
O38 C39 C40 C41 178.35(15) . . . . ?
O38 C39 C44 C43 -177.38(14) . . . . ?
O38 C39 C44 N31 2.0(2) . . . . ?
O47 C19 N1 C2 -179.47(16) . . . . ?
O47 C19 N1 C21 -2.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.833
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_MMG0249_0m
_database_code_depnum_ccdc_archive 'CCDC 2290716'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H31 N3 O2, 0.5(C8 H22 O4)'
_chemical_formula_sum            'C42 H42 N3 O4'
_chemical_formula_weight         652.78

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

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

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

_cell_length_a                   11.2686(3)
_cell_length_b                   12.7274(3)
_cell_length_c                   13.7006(3)
_cell_angle_alpha                113.3290(10)
_cell_angle_beta                 94.2160(10)
_cell_angle_gamma                104.5440(10)
_cell_volume                     1713.09(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3205
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      68.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7920
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 The solvent molecule is placed on special position.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50392
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.582
_diffrn_reflns_theta_max         68.348
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             6059
_reflns_number_gt                3205
_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    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1044P)²+0.9650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6059
_refine_ls_number_parameters     478
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2253
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O2 O 0.2948(3) -0.3506(2) 0.3700(2) 0.0917(10) Uani 1 1 d . . . . .
O1 O 0.2008(2) -0.26197(19) 0.09155(18) 0.0633(7) Uani 1 1 d . . . . .
N2 N 0.2474(2) -0.3060(2) 0.2311(2) 0.0507(7) Uani 1 1 d . . . . .
N1 N 0.2479(3) 0.1930(2) 0.2778(2) 0.0544(7) Uani 1 1 d . . . . .
N3 N 0.4921(4) 0.9173(3) 1.1043(3) 0.1034(13) Uani 1 1 d . . . . .
C38 C 0.4622(4) 0.8449(4) 1.0164(4) 0.0766(12) Uani 1 1 d . . . . .
C35 C 0.4295(3) 0.7520(3) 0.9075(3) 0.0607(10) Uani 1 1 d . . . . .
C36 C 0.3578(4) 0.6365(3) 0.8851(3) 0.0649(10) Uani 1 1 d . . . . .
H36 H 0.3279 0.6192 0.9402 0.078 Uiso 1 1 calc R U . . .
C37 C 0.3306(4) 0.5470(3) 0.7803(3) 0.0585(9) Uani 1 1 d . . . . .
C32 C 0.3735(3) 0.5706(3) 0.6965(3) 0.0513(8) Uani 1 1 d . . . . .
C4 C 0.3452(3) 0.4738(3) 0.5842(3) 0.0526(9) Uani 1 1 d . . . . .
C5 C 0.3404(3) 0.3579(3) 0.5659(3) 0.0515(9) Uani 1 1 d . . . . .
C6 C 0.3093(3) 0.2667(3) 0.4605(2) 0.0456(8) Uani 1 1 d . . . . .
C7 C 0.2956(3) 0.1404(3) 0.4126(2) 0.0449(8) Uani 1 1 d . . . . .
C16 C 0.3132(3) 0.0578(3) 0.4544(2) 0.0443(8) Uani 1 1 d . . . . .
C11 C 0.2896(3) -0.0642(3) 0.3791(2) 0.0437(8) Uani 1 1 d . . . . .
C12 C 0.3059(3) -0.1485(3) 0.4174(2) 0.0483(8) Uani 1 1 d . . . . .
C18 C 0.2826(4) -0.2744(3) 0.3409(3) 0.0596(10) Uani 1 1 d . . . . .
C19 C 0.2343(4) -0.4282(3) 0.1543(3) 0.0527(9) Uani 1 1 d . . . . .
C20 C 0.3412(4) -0.4551(3) 0.1240(3) 0.0591(9) Uani 1 1 d . . . . .
C21 C 0.3272(4) -0.5709(3) 0.0468(3) 0.0703(11) Uani 1 1 d . . . . .
H21 H 0.3983 -0.5912 0.0266 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2131(5) -0.6557(3) -0.0006(3) 0.0720(11) Uani 1 1 d . . . . .
C26 C 0.2003(5) -0.7786(4) -0.0892(4) 0.1108(17) Uani 1 1 d . . . . .
H26A H 0.2352 -0.7695 -0.1483 0.166 Uiso 1 1 calc R U . . .
H26B H 0.1135 -0.8246 -0.1144 0.166 Uiso 1 1 calc R U . . .
H26C H 0.2440 -0.8194 -0.0611 0.166 Uiso 1 1 calc R U . . .
C25 C 0.4672(4) -0.3642(4) 0.1720(3) 0.0830(12) Uani 1 1 d . . . . .
H25A H 0.4689 -0.2953 0.1586 0.124 Uiso 1 1 calc R U . . .
H25B H 0.5292 -0.3985 0.1396 0.124 Uiso 1 1 calc R U . . .
H25C H 0.4846 -0.3401 0.2487 0.124 Uiso 1 1 calc R U . . .
C13 C 0.3457(4) -0.1137(3) 0.5259(3) 0.0599(10) Uani 1 1 d . . . . .
C14 C 0.3692(4) 0.0055(3) 0.5994(3) 0.0613(10) Uani 1 1 d . . . . .
C15 C 0.3524(3) 0.0885(3) 0.5644(3) 0.0549(9) Uani 1 1 d . . . . .
H15 H 0.3674 0.1675 0.6149 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2508(3) -0.1009(3) 0.2666(2) 0.0439(8) Uani 1 1 d . . . . .
C9 C 0.2348(3) -0.0209(3) 0.2271(3) 0.0486(8) Uani 1 1 d . . . . .
C8 C 0.2573(3) 0.0986(3) 0.3009(2) 0.0469(8) Uani 1 1 d . . . . .
C1 C 0.2805(3) 0.2960(3) 0.3742(2) 0.0499(8) Uani 1 1 d . . . . .
C3 C 0.3213(4) 0.4993(3) 0.4954(3) 0.0600(10) Uani 1 1 d . . . . .
C2 C 0.2876(4) 0.4121(3) 0.3907(3) 0.0608(10) Uani 1 1 d . . . . .
C34 C 0.4698(4) 0.7781(3) 0.8242(3) 0.0671(10) Uani 1 1 d . . . . .
H34 H 0.5153 0.8562 0.8384 0.080 Uiso 1 1 calc R U . . .
C33 C 0.4422(3) 0.6880(3) 0.7202(3) 0.0627(10) Uani 1 1 d . . . . .
H33 H 0.4701 0.7062 0.6648 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2006(4) 0.1824(3) 0.1718(3) 0.0677(11) Uani 1 1 d . . . . .
H28A H 0.2339 0.1272 0.1180 0.081 Uiso 1 1 calc R U . . .
H28B H 0.2311 0.2603 0.1709 0.081 Uiso 1 1 calc R U . . .
C29 C 0.0613(5) 0.1393(5) 0.1406(4) 0.1099(17) Uani 1 1 d . . . . .
H29A H 0.0386 0.1285 0.0669 0.132 Uiso 1 1 calc R U . . .
H29B H 0.0317 0.0609 0.1408 0.132 Uiso 1 1 calc R U . . .
C30 C -0.0032(6) 0.2141(6) 0.2067(5) 0.142(2) Uani 1 1 d . . . . .
H30A H 0.0238 0.2921 0.2054 0.170 Uiso 1 1 calc R U . . .
H30B H 0.0191 0.2259 0.2808 0.170 Uiso 1 1 calc R U . . .
C17 C 0.2304(3) -0.2259(3) 0.1893(3) 0.0480(8) Uani 1 1 d . . . . .
C24 C 0.1171(4) -0.5122(3) 0.1129(3) 0.0627(10) Uani 1 1 d . . . . .
C27 C 0.0021(4) -0.4840(4) 0.1495(4) 0.0859(13) Uani 1 1 d . . . . .
H27A H 0.0072 -0.4688 0.2244 0.129 Uiso 1 1 calc R U . . .
H27B H -0.0703 -0.5510 0.1066 0.129 Uiso 1 1 calc R U . . .
H27C H -0.0042 -0.4141 0.1411 0.129 Uiso 1 1 calc R U . . .
C23 C 0.1094(4) -0.6259(3) 0.0340(3) 0.0730(11) Uani 1 1 d . . . . .
H23 H 0.0314 -0.6835 0.0038 0.088 Uiso 1 1 calc R U . . .
C31 C -0.1491(6) 0.1611(8) 0.1693(7) 0.203(4) Uani 1 1 d . . . . .
H31A H -0.1717 0.1469 0.0953 0.304 Uiso 1 1 calc R U . . .
H31B H -0.1874 0.2172 0.2143 0.304 Uiso 1 1 calc R U . . .
H31C H -0.1773 0.0867 0.1756 0.304 Uiso 1 1 calc R U . . .
C41 C 1.0116(16) 0.903(3) 0.5162(18) 0.60(5) Uani 1 1 d D . . . .
H41A H 1.1008 0.9216 0.5258 0.897 Uiso 1 1 calc R U . . .
H41B H 0.9803 0.8575 0.5553 0.897 Uiso 1 1 calc R U . . .
H41C H 0.9900 0.9767 0.5432 0.897 Uiso 1 1 calc R U . . .
H3 H 0.333(3) 0.584(4) 0.508(3) 0.085(12) Uiso 1 1 d . . . . .
O41 O 0.974(2) 0.856(5) 0.438(4) 0.76(3) Uani 1 1 d . . . . .
O42 O 1.0138(12) 0.6862(14) 0.5037(17) 0.452(13) Uani 1 1 d . . . . .
C44 C 0.9982(11) 0.5383(14) 0.4625(10) 0.269(7) Uani 1 1 d . . . . .
H44A H 0.9190 0.4963 0.4118 0.323 Uiso 1 1 calc R U . . .
H44B H 1.0621 0.5238 0.4196 0.323 Uiso 1 1 calc R U . . .
H5 H 0.362(3) 0.344(3) 0.628(3) 0.053(9) Uiso 1 1 d . . . . .
C43 C 0.9926(15) 0.747(2) 0.445(3) 0.425(19) Uani 1 1 d . . . . .
H43A H 1.0166 0.7129 0.3761 0.637 Uiso 1 1 calc R U . . .
H43B H 1.0408 0.8298 0.4835 0.637 Uiso 1 1 calc R U . . .
H43C H 0.9054 0.7398 0.4336 0.637 Uiso 1 1 calc R U . . .
C42 C 0.931(3) 0.911(6) 0.3523(15) 1.19(8) Uani 1 1 d D . . . .
H42A H 0.8811 0.9625 0.3843 1.785 Uiso 1 1 calc R U . . .
H42B H 0.8827 0.8461 0.2854 1.785 Uiso 1 1 calc R U . . .
H42C H 1.0040 0.9569 0.3385 1.785 Uiso 1 1 calc R U . . .
H9 H 0.214(3) -0.048(3) 0.149(3) 0.069(10) Uiso 1 1 d . . . . .
H14 H 0.397(3) 0.029(3) 0.674(3) 0.056(9) Uiso 1 1 d . . . . .
H13 H 0.352(3) -0.183(3) 0.549(3) 0.086(12) Uiso 1 1 d . . . . .
H2 H 0.272(3) 0.432(3) 0.332(3) 0.088(13) Uiso 1 1 d . . . . .
H37 H 0.272(3) 0.462(3) 0.762(3) 0.076(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C18 1.218(4) . ?
O1 C17 1.219(3) . ?
N2 C18 1.391(4) . ?
N2 C17 1.396(4) . ?
N2 C19 1.454(4) . ?
N1 C1 1.383(4) . ?
N1 C8 1.384(4) . ?
N1 C28 1.451(4) . ?
N3 C38 1.148(5) . ?
C38 C35 1.437(5) . ?
C35 C34 1.384(5) . ?
C35 C36 1.385(5) . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C37 C32 1.387(5) . ?
C37 H37 1.03(4) . ?
C32 C33 1.392(4) . ?
C32 C4 1.488(4) . ?
C4 C5 1.380(4) . ?
C4 C3 1.401(5) . ?
C5 C6 1.397(4) . ?
C5 H5 0.96(3) . ?
C6 C1 1.412(4) . ?
C6 C7 1.436(4) . ?
C7 C8 1.398(4) . ?
C7 C16 1.427(4) . ?
C16 C15 1.402(4) . ?
C16 C11 1.425(4) . ?
C11 C12 1.411(4) . ?
C11 C10 1.419(4) . ?
C12 C13 1.374(4) . ?
C12 C18 1.467(4) . ?
C19 C20 1.382(5) . ?
C19 C24 1.381(5) . ?
C20 C21 1.393(5) . ?
C20 C25 1.491(5) . ?
C21 C22 1.365(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(5) . ?
C22 C26 1.516(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 C14 1.391(5) . ?
C13 H13 1.07(4) . ?
C14 C15 1.367(4) . ?
C14 H14 0.94(3) . ?
C15 H15 0.9300 . ?
C10 C9 1.370(4) . ?
C10 C17 1.466(4) . ?
C9 C8 1.396(4) . ?
C9 H9 0.98(3) . ?
C1 C2 1.384(4) . ?
C3 C2 1.372(5) . ?
C3 H3 0.99(4) . ?
C2 H2 0.95(4) . ?
C34 C33 1.380(5) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C28 C29 1.494(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.420(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.570(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C24 C23 1.398(5) . ?
C24 C27 1.499(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 H23 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 O41 0.99(5) . ?
C41 H41A 0.9607 . ?
C41 H41B 0.9607 . ?
C41 H41C 0.9607 . ?
O41 C42 1.70(7) . ?
O42 C43 1.36(3) . ?
O42 C44 1.694(18) . ?
C44 C44 1.68(2) 2_766 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 H43A 0.9601 . ?
C43 H43B 0.9601 . ?
C43 H43C 0.9601 . ?
C42 H42A 0.9888 . ?
C42 H42B 0.9887 . ?
C42 H42C 0.9873 . ?

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
C18 N2 C17 124.1(3) . . ?
C18 N2 C19 118.2(2) . . ?
C17 N2 C19 117.7(2) . . ?
C1 N1 C8 108.2(2) . . ?
C1 N1 C28 126.2(3) . . ?
C8 N1 C28 125.3(3) . . ?
N3 C38 C35 177.2(5) . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 C38 119.8(4) . . ?
C36 C35 C38 120.5(4) . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C32 C37 C36 121.3(4) . . ?
C32 C37 H37 118.3(19) . . ?
C36 C37 H37 120.3(19) . . ?
C37 C32 C33 117.9(3) . . ?
C37 C32 C4 121.1(3) . . ?
C33 C32 C4 120.9(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C32 120.8(3) . . ?
C3 C4 C32 120.0(3) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 117.3(18) . . ?
C6 C5 H5 122.3(18) . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 135.3(3) . . ?
C1 C6 C7 106.5(3) . . ?
C8 C7 C16 118.9(3) . . ?
C8 C7 C6 106.8(3) . . ?
C16 C7 C6 134.3(3) . . ?
C15 C16 C7 124.5(3) . . ?
C15 C16 C11 117.8(3) . . ?
C7 C16 C11 117.7(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C16 119.3(3) . . ?
C10 C11 C16 120.6(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 C18 119.2(3) . . ?
C11 C12 C18 120.0(3) . . ?
O2 C18 N2 119.5(3) . . ?
O2 C18 C12 122.5(3) . . ?
N2 C18 C12 118.0(3) . . ?
C20 C19 C24 122.3(3) . . ?
C20 C19 N2 117.9(3) . . ?
C24 C19 N2 119.8(3) . . ?
C19 C20 C21 117.6(3) . . ?
C19 C20 C25 121.5(3) . . ?
C21 C20 C25 120.9(4) . . ?
C22 C21 C20 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C26 121.3(4) . . ?
C23 C22 C26 120.8(4) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 117(2) . . ?
C14 C13 H13 123(2) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8(19) . . ?
C13 C14 H14 119.8(19) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 C17 118.4(3) . . ?
C11 C10 C17 120.2(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 119(2) . . ?
C8 C9 H9 122(2) . . ?
N1 C8 C7 109.5(3) . . ?
N1 C8 C9 127.2(3) . . ?
C7 C8 C9 123.3(3) . . ?
N1 C1 C2 128.8(3) . . ?
N1 C1 C6 109.0(3) . . ?
C2 C1 C6 122.2(3) . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 H3 118(2) . . ?
C4 C3 H3 119(2) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2 120(2) . . ?
C1 C2 H2 122(2) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
N1 C28 C29 114.0(3) . . ?
N1 C28 H28A 108.8 . . ?
C29 C28 H28A 108.7 . . ?
N1 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 116.5(5) . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 113.1(6) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
O1 C17 N2 119.1(3) . . ?
O1 C17 C10 123.3(3) . . ?
N2 C17 C10 117.6(3) . . ?
C19 C24 C23 117.1(4) . . ?
C19 C24 C27 122.1(3) . . ?
C23 C24 C27 120.7(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 C24 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O41 C41 H41A 109.4 . . ?
O41 C41 H41B 109.4 . . ?
H41A C41 H41B 109.3 . . ?
O41 C41 H41C 110.0 . . ?
H41A C41 H41C 109.4 . . ?
H41B C41 H41C 109.3 . . ?
C41 O41 C42 126(8) . . ?
C43 O42 C44 130(2) . . ?
C44 C44 O42 129.0(17) 2_766 . ?
C44 C44 H44A 105.1 2_766 . ?
O42 C44 H44A 105.1 . . ?
C44 C44 H44B 105.0 2_766 . ?
O42 C44 H44B 105.0 . . ?
H44A C44 H44B 105.8 . . ?
O42 C43 H43A 109.7 . . ?
O42 C43 H43B 109.2 . . ?
H43A C43 H43B 109.5 . . ?
O42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O41 C42 H42A 112.1 . . ?
O41 C42 H42B 112.1 . . ?
H42A C42 H42B 106.9 . . ?
O41 C42 H42C 111.5 . . ?
H42A C42 H42C 107.0 . . ?
H42B C42 H42C 106.9 . . ?

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
C34 C35 C36 C37 2.3(5) . . . . ?
C38 C35 C36 C37 -177.8(3) . . . . ?
C35 C36 C37 C32 -0.3(5) . . . . ?
C36 C37 C32 C33 -1.7(5) . . . . ?
C36 C37 C32 C4 179.3(3) . . . . ?
C37 C32 C4 C5 -35.9(5) . . . . ?
C33 C32 C4 C5 145.2(3) . . . . ?
C37 C32 C4 C3 143.2(4) . . . . ?
C33 C32 C4 C3 -35.8(5) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C32 C4 C5 C6 177.6(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C5 C6 C7 C8 177.7(4) . . . . ?
C1 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C16 -2.8(6) . . . . ?
C1 C6 C7 C16 178.5(3) . . . . ?
C8 C7 C16 C15 179.4(3) . . . . ?
C6 C7 C16 C15 -0.1(6) . . . . ?
C8 C7 C16 C11 -0.4(4) . . . . ?
C6 C7 C16 C11 -179.9(3) . . . . ?
C15 C16 C11 C12 0.2(4) . . . . ?
C7 C16 C11 C12 -179.9(3) . . . . ?
C15 C16 C11 C10 -179.4(3) . . . . ?
C7 C16 C11 C10 0.4(4) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 C18 0.0(5) . . . . ?
C16 C11 C12 C18 -179.7(3) . . . . ?
C17 N2 C18 O2 179.7(3) . . . . ?
C19 N2 C18 O2 -3.9(5) . . . . ?
C17 N2 C18 C12 -1.4(5) . . . . ?
C19 N2 C18 C12 175.0(3) . . . . ?
C13 C12 C18 O2 1.5(6) . . . . ?
C11 C12 C18 O2 -179.7(3) . . . . ?
C13 C12 C18 N2 -177.3(3) . . . . ?
C11 C12 C18 N2 1.5(5) . . . . ?
C18 N2 C19 C20 -82.3(4) . . . . ?
C17 N2 C19 C20 94.4(4) . . . . ?
C18 N2 C19 C24 98.9(4) . . . . ?
C17 N2 C19 C24 -84.4(4) . . . . ?
C24 C19 C20 C21 1.7(5) . . . . ?
N2 C19 C20 C21 -177.1(3) . . . . ?
C24 C19 C20 C25 -178.3(3) . . . . ?
N2 C19 C20 C25 2.9(5) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C25 C20 C21 C22 -178.6(4) . . . . ?
C20 C21 C22 C23 -3.1(6) . . . . ?
C20 C21 C22 C26 176.4(4) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C18 C12 C13 C14 179.5(3) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C7 C16 C15 C14 -179.1(3) . . . . ?
C11 C16 C15 C14 0.7(5) . . . . ?
C12 C11 C10 C9 -179.7(3) . . . . ?
C16 C11 C10 C9 -0.1(5) . . . . ?
C12 C11 C10 C17 -1.5(5) . . . . ?
C16 C11 C10 C17 178.2(3) . . . . ?
C11 C10 C9 C8 -0.2(5) . . . . ?
C17 C10 C9 C8 -178.5(3) . . . . ?
C1 N1 C8 C7 0.2(4) . . . . ?
C28 N1 C8 C7 -174.5(3) . . . . ?
C1 N1 C8 C9 -179.0(3) . . . . ?
C28 N1 C8 C9 6.4(5) . . . . ?
C16 C7 C8 N1 -179.1(3) . . . . ?
C6 C7 C8 N1 0.5(4) . . . . ?
C16 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C10 C9 C8 N1 179.3(3) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
C8 N1 C1 C2 178.3(3) . . . . ?
C28 N1 C1 C2 -7.1(6) . . . . ?
C8 N1 C1 C6 -0.9(4) . . . . ?
C28 N1 C1 C6 173.7(3) . . . . ?
C5 C6 C1 N1 -177.8(3) . . . . ?
C7 C6 C1 N1 1.2(4) . . . . ?
C5 C6 C1 C2 3.0(5) . . . . ?
C7 C6 C1 C2 -178.1(3) . . . . ?
C5 C4 C3 C2 3.0(6) . . . . ?
C32 C4 C3 C2 -176.1(3) . . . . ?
C4 C3 C2 C1 -1.5(6) . . . . ?
N1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C36 C35 C34 C33 -2.4(5) . . . . ?
C38 C35 C34 C33 177.7(3) . . . . ?
C35 C34 C33 C32 0.5(5) . . . . ?
C37 C32 C33 C34 1.6(5) . . . . ?
C4 C32 C33 C34 -179.4(3) . . . . ?
C1 N1 C28 C29 -94.6(4) . . . . ?
C8 N1 C28 C29 79.1(4) . . . . ?
N1 C28 C29 C30 62.7(6) . . . . ?
C28 C29 C30 C31 -179.0(5) . . . . ?
C18 N2 C17 O1 179.2(3) . . . . ?
C19 N2 C17 O1 2.7(5) . . . . ?
C18 N2 C17 C10 -0.1(5) . . . . ?
C19 N2 C17 C10 -176.5(3) . . . . ?
C9 C10 C17 O1 0.6(5) . . . . ?
C11 C10 C17 O1 -177.7(3) . . . . ?
C9 C10 C17 N2 179.8(3) . . . . ?
C11 C10 C17 N2 1.5(4) . . . . ?
C20 C19 C24 C23 -2.9(5) . . . . ?
N2 C19 C24 C23 175.8(3) . . . . ?
C20 C19 C24 C27 177.3(3) . . . . ?
N2 C19 C24 C27 -3.9(5) . . . . ?
C21 C22 C23 C24 1.7(6) . . . . ?
C26 C22 C23 C24 -177.8(4) . . . . ?
C19 C24 C23 C22 1.2(5) . . . . ?
C27 C24 C23 C22 -179.0(4) . . . . ?
C43 O42 C44 C44 -168.8(15) . . . 2_766 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O2 0.95(4) 2.54(4) 3.125(4) 120(3) 1_565
C42 H42A O41 0.99 2.65 3.06(4) 104.8 2_776
O41 H43B O42 1.13 1.91 2.76(4) 128.8 .
C41 H43B O42 1.02 1.91 2.71(5) 133.4 .
C41 H41C O41 0.96 1.97 2.83(3) 147.6 2_776
C2 H2 O2 0.95(4) 2.54(4) 3.125(4) 120(3) 1_565
C42 H42A O41 0.99 2.65 3.06(4) 104.8 2_776
O41 H43B O42 1.13 1.91 2.76(4) 128.8 .
C41 H43B O42 1.02 1.91 2.71(5) 133.4 .
C41 H41C O41 0.96 1.97 2.83(3) 147.6 2_776
C41 H43B O42 1.02 1.91 2.71(5) 133.4 .
O41 H43B O42 1.13 1.91 2.76(4) 128.8 .
C42 H42A O41 0.99 2.65 3.06(4) 104.8 2_776
C2 H2 O2 0.95(4) 2.54(4) 3.125(4) 120(3) 1_565

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.063

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_MMG0250_0m
_database_code_depnum_ccdc_archive 'CCDC 2292983'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 N2 O2'
_chemical_formula_sum            'C45 H36 N2 O2'
_chemical_formula_weight         636.76

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   11.4231(4)
_cell_length_b                   13.6228(4)
_cell_length_c                   44.3130(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6895.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      52.14

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 The crystal selected for X-ray experiment was thin
 prism with dimensions 0.316 mm x 0.204 mm x 0.156 mm.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90340
_diffrn_reflns_av_unetI/netI     0.2491
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         52.136
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.537
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.537
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.537
_reflns_number_total             3357
_reflns_number_gt                1373
_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    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3357
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2581
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9888(6) 0.4350(4) 0.19039(13) 0.109(2) Uani 1 1 d . . . . .
O2 O 0.6769(5) 0.6184(4) 0.16249(12) 0.089(2) Uani 1 1 d . . . . .
N1 N 1.0711(6) 0.2194(5) 0.0967(2) 0.0493(18) Uani 1 1 d . . . . .
N2 N 0.8319(8) 0.5256(6) 0.17679(19) 0.063(2) Uani 1 1 d . . . . .
C1 C 1.0408(8) 0.2005(6) 0.0670(2) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.9440(7) 0.2558(6) 0.0590(2) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.9135(8) 0.3142(6) 0.0853(2) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.9934(8) 0.2886(7) 0.1075(3) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.9947(8) 0.3323(7) 0.1360(2) 0.062(2) Uani 1 1 d . . . . .
H5 H 1.0489 0.3137 0.1506 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9131(9) 0.4033(7) 0.1416(2) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.8278(9) 0.4318(7) 0.1200(3) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.7452(9) 0.5041(7) 0.1261(2) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.6631(7) 0.5321(5) 0.1050(3) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.6089 0.5810 0.1095 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6624(7) 0.4864(7) 0.0769(2) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.6062 0.5039 0.0626 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7436(8) 0.4162(6) 0.07000(18) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.7429 0.3877 0.0509 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8281(8) 0.3860(6) 0.0911(3) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.9160(10) 0.4536(8) 0.1713(2) 0.074(3) Uani 1 1 d . . . . .
C14 C 0.7467(8) 0.5551(7) 0.1561(3) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.8355(11) 0.5769(9) 0.2060(3) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.9106(9) 0.6545(10) 0.2086(3) 0.072(3) Uani 1 1 d . . . . .
C17 C 0.9207(10) 0.7021(7) 0.2363(4) 0.086(3) Uani 1 1 d . . . . .
C18 C 0.8531(13) 0.6718(9) 0.2599(3) 0.109(4) Uani 1 1 d . . . . .
C19 C 0.7763(11) 0.5957(10) 0.2562(3) 0.132(4) Uani 1 1 d . . . . .
H19 H 0.7300 0.5764 0.2724 0.158 Uiso 1 1 calc R U . . .
C20 C 0.7653(10) 0.5459(7) 0.2287(3) 0.100(3) Uani 1 1 d . . . . .
C21 C 0.9837(7) 0.6920(6) 0.18262(19) 0.115(3) Uani 1 1 d . . . . .
H21A H 1.0159 0.6374 0.1717 0.173 Uiso 1 1 calc R U . . .
H21B H 1.0462 0.7319 0.1903 0.173 Uiso 1 1 calc R U . . .
H21C H 0.9356 0.7304 0.1694 0.173 Uiso 1 1 calc R U . . .
C22 C 0.8640(10) 0.7249(7) 0.29058(19) 0.179(5) Uani 1 1 d . . . . .
H22A H 0.9444 0.7253 0.2968 0.269 Uiso 1 1 calc R U . . .
H22B H 0.8176 0.6912 0.3054 0.269 Uiso 1 1 calc R U . . .
H22C H 0.8366 0.7912 0.2886 0.269 Uiso 1 1 calc R U . . .
C23 C 0.6814(9) 0.4604(7) 0.2251(2) 0.170(5) Uani 1 1 d . . . . .
H23A H 0.6331 0.4708 0.2076 0.255 Uiso 1 1 calc R U . . .
H23B H 0.6328 0.4555 0.2427 0.255 Uiso 1 1 calc R U . . .
H23C H 0.7251 0.4007 0.2227 0.255 Uiso 1 1 calc R U . . .
C24 C 1.1667(6) 0.1733(5) 0.11357(16) 0.057(2) Uani 1 1 d . . . . .
H24A H 1.1985 0.2204 0.1278 0.069 Uiso 1 1 calc R U . . .
H24B H 1.2286 0.1556 0.0996 0.069 Uiso 1 1 calc R U . . .
C25 C 1.1282(5) 0.0815(6) 0.13078(16) 0.060(2) Uani 1 1 d . . . . .
H25A H 1.0986 0.0333 0.1166 0.072 Uiso 1 1 calc R U . . .
H25B H 1.0652 0.0985 0.1445 0.072 Uiso 1 1 calc R U . . .
C26 C 1.2296(6) 0.0370(6) 0.14868(16) 0.076(2) Uani 1 1 d . . . . .
H26A H 1.2636 0.0872 0.1615 0.091 Uiso 1 1 calc R U . . .
H26B H 1.2896 0.0150 0.1348 0.091 Uiso 1 1 calc R U . . .
C27 C 1.1904(7) -0.0498(6) 0.16829(17) 0.112(3) Uani 1 1 d . . . . .
H27A H 1.1311 -0.0284 0.1821 0.168 Uiso 1 1 calc R U . . .
H27B H 1.2562 -0.0747 0.1794 0.168 Uiso 1 1 calc R U . . .
H27C H 1.1594 -0.1007 0.1556 0.168 Uiso 1 1 calc R U . . .
C28 C 0.8987(6) 0.2450(6) 0.0294(2) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.8333 0.2810 0.0235 0.060 Uiso 1 1 calc R U . . .
C29 C 0.9509(8) 0.1813(6) 0.0091(2) 0.045(2) Uani 1 1 d . . . . .
C30 C 1.0489(8) 0.1284(5) 0.0183(2) 0.052(2) Uani 1 1 d . . . . .
H30 H 1.0847 0.0862 0.0047 0.063 Uiso 1 1 calc R U . . .
C31 C 1.0951(6) 0.1363(5) 0.0472(3) 0.055(2) Uani 1 1 d . . . . .
H31 H 1.1602 0.0999 0.0530 0.067 Uiso 1 1 calc R U . . .
C32 C 0.9053(8) 0.1699(6) -0.0223(2) 0.043(2) Uani 1 1 d . . . . .
C33 C 0.8045(8) 0.1133(6) -0.0265(2) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.7441(9) 0.0615(6) -0.0033(2) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.6498(9) 0.0048(6) -0.0097(2) 0.065(3) Uani 1 1 d . . . . .
H35 H 0.6132 -0.0295 0.0058 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6059(7) -0.0033(6) -0.0393(3) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.5395 -0.0409 -0.0431 0.082 Uiso 1 1 calc R U . . .
C37 C 0.6599(9) 0.0432(7) -0.0620(2) 0.061(2) Uani 1 1 d . . . . .
H37 H 0.6308 0.0369 -0.0815 0.073 Uiso 1 1 calc R U . . .
C38 C 0.7611(8) 0.1020(6) -0.0568(3) 0.050(2) Uani 1 1 d . . . . .
C39 C 0.8203(8) 0.1447(6) -0.08056(18) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.7910 0.1372 -0.1000 0.064 Uiso 1 1 calc R U . . .
C40 C 0.9213(8) 0.1980(6) -0.0765(3) 0.055(2) Uani 1 1 d . . . . .
C41 C 0.9837(10) 0.2409(7) -0.1006(3) 0.073(3) Uani 1 1 d . . . . .
C42 C 1.0805(10) 0.2944(7) -0.0958(3) 0.075(3) Uani 1 1 d . . . . .
H42 H 1.1215 0.3207 -0.1120 0.090 Uiso 1 1 calc R U . . .
C43 C 1.1200(7) 0.3110(5) -0.0659(3) 0.065(3) Uani 1 1 d . . . . .
H43 H 1.1857 0.3500 -0.0626 0.078 Uiso 1 1 calc R U . . .
C44 C 1.0642(9) 0.2713(7) -0.0422(2) 0.059(2) Uani 1 1 d . . . . .
H44 H 1.0925 0.2818 -0.0228 0.071 Uiso 1 1 calc R U . . .
C45 C 0.9636(8) 0.2142(6) -0.0465(3) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.990(5) 0.757(5) 0.2402(14) 0.09(3) Uiso 1 1 d . . . . .
H41 H 0.949(6) 0.225(5) -0.1225(16) 0.11(3) Uiso 1 1 d . . . . .
H34 H 0.779(5) 0.063(5) 0.0206(16) 0.10(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.212(8) . ?
O2 C14 1.208(8) . ?
N1 C4 1.380(8) . ?
N1 C1 1.387(8) . ?
N1 C24 1.464(7) . ?
N2 C13 1.394(9) . ?
N2 C14 1.395(9) . ?
N2 C15 1.471(10) . ?
C1 C2 1.384(8) . ?
C1 C31 1.387(8) . ?
C2 C28 1.419(8) . ?
C2 C3 1.452(9) . ?
C3 C4 1.390(8) . ?
C3 C12 1.406(9) . ?
C4 C5 1.396(9) . ?
C5 C6 1.366(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(9) . ?
C6 C13 1.485(10) . ?
C7 C8 1.391(9) . ?
C7 C12 1.421(9) . ?
C8 C9 1.379(8) . ?
C8 C14 1.501(10) . ?
C9 C10 1.393(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(9) . ?
C11 H11 0.9300 . ?
C15 C20 1.354(10) . ?
C15 C16 1.367(10) . ?
C16 C17 1.393(11) . ?
C16 C21 1.510(10) . ?
C17 C18 1.365(11) . ?
C17 H17 1.10(6) . ?
C18 C19 1.368(11) . ?
C18 C22 1.544(11) . ?
C19 C20 1.400(11) . ?
C19 H19 0.9300 . ?
C20 C23 1.517(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.529(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.530(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.535(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(8) . ?
C29 C32 1.494(9) . ?
C30 C31 1.386(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.398(9) . ?
C32 C45 1.400(9) . ?
C33 C34 1.425(9) . ?
C33 C38 1.441(9) . ?
C34 C35 1.355(9) . ?
C34 H34 1.14(6) . ?
C35 C36 1.410(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.338(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.425(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(8) . ?
C39 C40 1.375(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.412(10) . ?
C40 C45 1.428(9) . ?
C41 C42 1.341(9) . ?
C41 H41 1.07(7) . ?
C42 C43 1.417(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.340(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.401(9) . ?
C44 H44 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
C4 N1 C1 107.2(7) . . ?
C4 N1 C24 126.6(9) . . ?
C1 N1 C24 126.2(8) . . ?
C13 N2 C14 124.7(9) . . ?
C13 N2 C15 117.9(9) . . ?
C14 N2 C15 117.4(9) . . ?
C2 C1 C31 122.6(10) . . ?
C2 C1 N1 110.0(8) . . ?
C31 C1 N1 127.5(10) . . ?
C1 C2 C28 118.2(9) . . ?
C1 C2 C3 106.6(9) . . ?
C28 C2 C3 135.2(9) . . ?
C4 C3 C12 119.9(10) . . ?
C4 C3 C2 105.9(9) . . ?
C12 C3 C2 134.2(10) . . ?
N1 C4 C3 110.3(9) . . ?
N1 C4 C5 126.7(11) . . ?
C3 C4 C5 122.9(10) . . ?
C6 C5 C4 117.3(8) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C7 122.6(9) . . ?
C5 C6 C13 118.2(11) . . ?
C7 C6 C13 119.2(10) . . ?
C8 C7 C12 119.2(10) . . ?
C8 C7 C6 121.7(11) . . ?
C12 C7 C6 119.0(10) . . ?
C9 C8 C7 121.7(9) . . ?
C9 C8 C14 118.7(11) . . ?
C7 C8 C14 119.6(10) . . ?
C8 C9 C10 119.1(8) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.5(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C3 C12 C11 123.8(11) . . ?
C3 C12 C7 118.3(10) . . ?
C11 C12 C7 117.9(9) . . ?
O1 C13 N2 119.9(10) . . ?
O1 C13 C6 122.5(11) . . ?
N2 C13 C6 117.6(10) . . ?
O2 C14 N2 120.8(11) . . ?
O2 C14 C8 122.0(11) . . ?
N2 C14 C8 117.1(9) . . ?
C20 C15 C16 123.4(10) . . ?
C20 C15 N2 119.2(13) . . ?
C16 C15 N2 117.4(12) . . ?
C15 C16 C17 119.1(10) . . ?
C15 C16 C21 123.0(12) . . ?
C17 C16 C21 117.9(13) . . ?
C18 C17 C16 119.2(11) . . ?
C18 C17 H17 119(3) . . ?
C16 C17 H17 121(3) . . ?
C17 C18 C19 119.9(10) . . ?
C17 C18 C22 119.2(14) . . ?
C19 C18 C22 120.9(14) . . ?
C18 C19 C20 122.0(10) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C19 116.3(10) . . ?
C15 C20 C23 122.4(12) . . ?
C19 C20 C23 121.3(13) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 113.0(6) . . ?
N1 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N1 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.4(6) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 112.2(6) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C2 120.5(7) . . ?
C29 C28 H28 119.7 . . ?
C2 C28 H28 119.7 . . ?
C28 C29 C30 118.6(8) . . ?
C28 C29 C32 121.3(8) . . ?
C30 C29 C32 120.1(9) . . ?
C31 C30 C29 122.5(7) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C1 117.5(8) . . ?
C30 C31 H31 121.2 . . ?
C1 C31 H31 121.2 . . ?
C33 C32 C45 121.9(9) . . ?
C33 C32 C29 117.9(9) . . ?
C45 C32 C29 120.2(9) . . ?
C32 C33 C34 125.2(10) . . ?
C32 C33 C38 117.7(9) . . ?
C34 C33 C38 117.0(9) . . ?
C35 C34 C33 121.1(9) . . ?
C35 C34 H34 119(3) . . ?
C33 C34 H34 119(3) . . ?
C34 C35 C36 121.4(8) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 119.9(8) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 121.4(8) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 120.9(11) . . ?
C39 C38 C33 119.9(9) . . ?
C37 C38 C33 119.2(9) . . ?
C40 C39 C38 122.3(8) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 122.8(12) . . ?
C39 C40 C45 119.2(9) . . ?
C41 C40 C45 117.9(10) . . ?
C42 C41 C40 121.3(9) . . ?
C42 C41 H41 124(4) . . ?
C40 C41 H41 114(4) . . ?
C41 C42 C43 119.9(8) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.9(8) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.5(8) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C32 C45 C44 121.7(11) . . ?
C32 C45 C40 118.9(9) . . ?
C44 C45 C40 119.4(9) . . ?

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
C4 N1 C1 C2 -0.8(7) . . . . ?
C24 N1 C1 C2 178.4(6) . . . . ?
C4 N1 C1 C31 179.5(6) . . . . ?
C24 N1 C1 C31 -1.3(10) . . . . ?
C31 C1 C2 C28 0.7(9) . . . . ?
N1 C1 C2 C28 -179.0(5) . . . . ?
C31 C1 C2 C3 -179.2(6) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C28 C2 C3 C4 179.1(7) . . . . ?
C1 C2 C3 C12 177.4(7) . . . . ?
C28 C2 C3 C12 -2.5(13) . . . . ?
C1 N1 C4 C3 0.2(7) . . . . ?
C24 N1 C4 C3 -179.0(6) . . . . ?
C1 N1 C4 C5 -176.9(6) . . . . ?
C24 N1 C4 C5 3.9(10) . . . . ?
C12 C3 C4 N1 -178.2(5) . . . . ?
C2 C3 C4 N1 0.5(7) . . . . ?
C12 C3 C4 C5 -0.9(10) . . . . ?
C2 C3 C4 C5 177.7(6) . . . . ?
N1 C4 C5 C6 176.5(6) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 1.3(10) . . . . ?
C4 C5 C6 C13 -177.5(6) . . . . ?
C5 C6 C7 C8 179.8(7) . . . . ?
C13 C6 C7 C8 -1.4(10) . . . . ?
C5 C6 C7 C12 -1.1(10) . . . . ?
C13 C6 C7 C12 177.7(6) . . . . ?
C12 C7 C8 C9 0.4(10) . . . . ?
C6 C7 C8 C9 179.5(6) . . . . ?
C12 C7 C8 C14 -178.0(6) . . . . ?
C6 C7 C8 C14 1.1(10) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C14 C8 C9 C10 178.8(6) . . . . ?
C8 C9 C10 C11 -1.4(10) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C4 C3 C12 C11 -179.8(6) . . . . ?
C2 C3 C12 C11 2.0(11) . . . . ?
C4 C3 C12 C7 1.1(9) . . . . ?
C2 C3 C12 C7 -177.1(7) . . . . ?
C10 C11 C12 C3 -180.0(6) . . . . ?
C10 C11 C12 C7 -0.8(10) . . . . ?
C8 C7 C12 C3 179.0(6) . . . . ?
C6 C7 C12 C3 -0.1(9) . . . . ?
C8 C7 C12 C11 -0.2(9) . . . . ?
C6 C7 C12 C11 -179.3(6) . . . . ?
C14 N2 C13 O1 177.8(8) . . . . ?
C15 N2 C13 O1 0.2(12) . . . . ?
C14 N2 C13 C6 -1.4(10) . . . . ?
C15 N2 C13 C6 -179.0(9) . . . . ?
C5 C6 C13 O1 1.2(12) . . . . ?
C7 C6 C13 O1 -177.6(8) . . . . ?
C5 C6 C13 N2 -179.6(6) . . . . ?
C7 C6 C13 N2 1.5(10) . . . . ?
C13 N2 C14 O2 -179.7(7) . . . . ?
C15 N2 C14 O2 -2.1(12) . . . . ?
C13 N2 C14 C8 1.1(10) . . . . ?
C15 N2 C14 C8 178.6(8) . . . . ?
C9 C8 C14 O2 1.5(11) . . . . ?
C7 C8 C14 O2 179.9(7) . . . . ?
C9 C8 C14 N2 -179.3(6) . . . . ?
C7 C8 C14 N2 -0.8(10) . . . . ?
C13 N2 C15 C20 -96.7(10) . . . . ?
C14 N2 C15 C20 85.5(10) . . . . ?
C13 N2 C15 C16 83.5(9) . . . . ?
C14 N2 C15 C16 -94.3(9) . . . . ?
C20 C15 C16 C17 3.2(13) . . . . ?
N2 C15 C16 C17 -177.0(8) . . . . ?
C20 C15 C16 C21 -176.5(8) . . . . ?
N2 C15 C16 C21 3.3(12) . . . . ?
C15 C16 C17 C18 -1.8(13) . . . . ?
C21 C16 C17 C18 178.0(8) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C16 C17 C18 C22 -179.8(8) . . . . ?
C17 C18 C19 C20 0.9(16) . . . . ?
C22 C18 C19 C20 -179.6(9) . . . . ?
C16 C15 C20 C19 -2.5(14) . . . . ?
N2 C15 C20 C19 177.7(8) . . . . ?
C16 C15 C20 C23 179.1(8) . . . . ?
N2 C15 C20 C23 -0.6(13) . . . . ?
C18 C19 C20 C15 0.4(15) . . . . ?
C18 C19 C20 C23 178.8(9) . . . . ?
C4 N1 C24 C25 87.5(7) . . . . ?
C1 N1 C24 C25 -91.5(7) . . . . ?
N1 C24 C25 C26 -178.5(6) . . . . ?
C24 C25 C26 C27 175.0(6) . . . . ?
C1 C2 C28 C29 -0.5(9) . . . . ?
C3 C2 C28 C29 179.4(7) . . . . ?
C2 C28 C29 C30 -0.2(9) . . . . ?
C2 C28 C29 C32 -179.2(7) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C32 C29 C30 C31 179.8(7) . . . . ?
C29 C30 C31 C1 -0.6(10) . . . . ?
C2 C1 C31 C30 -0.2(9) . . . . ?
N1 C1 C31 C30 179.5(6) . . . . ?
C28 C29 C32 C33 -77.3(8) . . . . ?
C30 C29 C32 C33 103.7(7) . . . . ?
C28 C29 C32 C45 103.4(8) . . . . ?
C30 C29 C32 C45 -75.6(8) . . . . ?
C45 C32 C33 C34 176.3(6) . . . . ?
C29 C32 C33 C34 -3.0(10) . . . . ?
C45 C32 C33 C38 -0.4(9) . . . . ?
C29 C32 C33 C38 -179.7(6) . . . . ?
C32 C33 C34 C35 -177.0(6) . . . . ?
C38 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C34 C35 C36 C37 2.1(11) . . . . ?
C35 C36 C37 C38 -0.6(11) . . . . ?
C36 C37 C38 C39 176.0(7) . . . . ?
C36 C37 C38 C33 -1.4(10) . . . . ?
C32 C33 C38 C39 1.4(9) . . . . ?
C34 C33 C38 C39 -175.6(6) . . . . ?
C32 C33 C38 C37 178.8(6) . . . . ?
C34 C33 C38 C37 1.8(9) . . . . ?
C37 C38 C39 C40 -176.9(6) . . . . ?
C33 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C41 179.1(7) . . . . ?
C38 C39 C40 C45 -3.2(10) . . . . ?
C39 C40 C41 C42 178.4(7) . . . . ?
C45 C40 C41 C42 0.7(11) . . . . ?
C40 C41 C42 C43 -1.7(12) . . . . ?
C41 C42 C43 C44 2.1(11) . . . . ?
C42 C43 C44 C45 -1.4(11) . . . . ?
C33 C32 C45 C44 179.6(6) . . . . ?
C29 C32 C45 C44 -1.1(10) . . . . ?
C33 C32 C45 C40 -2.4(9) . . . . ?
C29 C32 C45 C40 176.9(7) . . . . ?
C43 C44 C45 C32 178.4(7) . . . . ?
C43 C44 C45 C40 0.4(10) . . . . ?
C39 C40 C45 C32 4.1(10) . . . . ?
C41 C40 C45 C32 -178.0(6) . . . . ?
C39 C40 C45 C44 -177.8(6) . . . . ?
C41 C40 C45 C44 0.0(10) . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3

