# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_220318b_0m
_database_code_depnum_ccdc_archive 'CCDC 2309776'
loop_
_audit_author_name
_audit_author_address
'Gaosheng Yang'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 N O5, 1.3[CH2Cl2]'
_chemical_formula_sum            'C28 H23 N O5'
_chemical_formula_weight         453.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9433(10)
_cell_length_b                   12.3276(10)
_cell_length_c                   20.1320(17)
_cell_angle_alpha                75.0600(10)
_cell_angle_beta                 81.1420(10)
_cell_angle_gamma                75.9140(10)
_cell_volume                     2764.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  25.68
_exptl_absorpt_correction_T_min  2.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27603
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6090
_reflns_number_total             9696
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C35(H35), C14(H14), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C36(H36a,H36b), C2(H2a,H2b), C42(H42a,H42b)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C52(H52), C55(H55), C17(H17), C19(H19), C18(H18), C24(H24),
 C32(H32), C34(H34), C53(H53), C54(H54), C28(H28), C49(H49), C45(H45), C29(H29),
  C25(H25), C13(H13), C30(H30), C9(H9), C26(H26), C27(H27), C31(H31), C46(H46),
 C47(H47), C11(H11), C48(H48), C12(H12), C10(H10)
2.d Idealised Me refined as rotating group:
 C43(H43a,H43b,H43c), C1(H1a,H1b,H1c)
;
_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
O10 O 0.44238(16) 0.51751(16) 0.56633(9) 0.0379(5) Uani 1 1 d . . . . .
O5 O -0.01622(16) -0.01232(16) 0.93289(9) 0.0381(5) Uani 1 1 d . . . . .
O4 O 0.26010(16) -0.00236(17) 0.82686(10) 0.0412(5) Uani 1 1 d . . . . .
O9 O 0.66708(16) 0.51237(18) 0.67248(10) 0.0441(5) Uani 1 1 d . . . . .
O1 O 0.18010(19) 0.1516(2) 0.62537(11) 0.0567(6) Uani 1 1 d . . . . .
O7 O 0.56965(19) 0.3435(2) 0.87203(11) 0.0557(6) Uani 1 1 d . . . . .
O3 O 0.32901(18) 0.1121(2) 0.73155(12) 0.0575(6) Uani 1 1 d . . . . .
N1 N 0.4084(2) 0.4077(2) 0.59515(12) 0.0368(6) Uani 1 1 d . . . . .
N2 N -0.0927(2) 0.0957(2) 0.90243(12) 0.0382(6) Uani 1 1 d . . . . .
O6 O 0.40751(19) 0.3316(2) 0.83449(12) 0.0630(7) Uani 1 1 d . . . . .
O8 O 0.74913(19) 0.3924(2) 0.76456(13) 0.0683(7) Uani 1 1 d . . . . .
O2 O -0.0073(2) 0.1646(3) 0.66500(13) 0.0777(8) Uani 1 1 d . . . . .
C6 C 0.4766(2) 0.4884(2) 0.70544(14) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.3520(2) 0.4990(3) 0.69843(14) 0.0369(7) Uani 1 1 d . . . . .
H22A H 0.320612 0.576742 0.673960 0.044 Uiso 1 1 calc R U . . .
H22B H 0.310550 0.486566 0.744188 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6081(2) 0.3784(3) 0.59267(14) 0.0381(7) Uani 1 1 d . . . . .
C7 C 0.5533(2) 0.5497(3) 0.64784(15) 0.0377(7) Uani 1 1 d . . . . .
C20 C 0.5159(2) 0.3262(2) 0.60308(14) 0.0361(7) Uani 1 1 d . . . . .
C21 C 0.3293(2) 0.4141(2) 0.65992(14) 0.0359(7) Uani 1 1 d . . . . .
H21 H 0.341882 0.337389 0.690876 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1371(2) 0.0709(3) 0.74181(15) 0.0394(7) Uani 1 1 d . . . . .
C4 C 0.5418(2) 0.4269(3) 0.75671(14) 0.0372(7) Uani 1 1 d . . . . .
C51 C 0.0897(2) 0.1293(3) 0.90568(14) 0.0379(7) Uani 1 1 d . . . . .
C56 C -0.0243(3) 0.1793(3) 0.89413(14) 0.0388(7) Uani 1 1 d . . . . .
C35 C -0.1315(2) 0.0854(3) 0.83817(15) 0.0389(7) Uani 1 1 d . . . . .
H35 H -0.140488 0.160903 0.805884 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2505(3) 0.0669(3) 0.76157(15) 0.0409(7) Uani 1 1 d . . . . .
C38 C 0.1558(2) -0.0436(3) 0.85191(15) 0.0378(7) Uani 1 1 d . . . . .
C14 C 0.5600(2) 0.5052(2) 0.58180(14) 0.0367(7) Uani 1 1 d . . . . .
H14 H 0.604120 0.547881 0.543051 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2042(2) 0.4470(3) 0.64424(15) 0.0404(7) Uani 1 1 d . . . . .
C3 C 0.4977(3) 0.3617(3) 0.82430(15) 0.0418(7) Uani 1 1 d . . . . .
C37 C 0.0777(2) 0.0112(3) 0.79377(14) 0.0370(7) Uani 1 1 d . . . . .
C36 C -0.0447(2) -0.0032(3) 0.80178(15) 0.0414(7) Uani 1 1 d . . . . .
H36A H -0.048242 -0.080256 0.828427 0.050 Uiso 1 1 calc R U . . .
H36B H -0.068441 0.004760 0.756490 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1013(2) 0.0023(3) 0.91787(14) 0.0369(7) Uani 1 1 d . . . . .
H50 H 0.146310 -0.038390 0.957134 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7196(3) 0.3134(3) 0.59577(15) 0.0466(8) Uani 1 1 d . . . . .
H16 H 0.782429 0.348443 0.589087 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0935(3) 0.1341(3) 0.67385(16) 0.0485(8) Uani 1 1 d . . . . .
C33 C -0.2488(2) 0.0523(3) 0.85361(15) 0.0420(7) Uani 1 1 d . . . . .
C5 C 0.6628(3) 0.4384(3) 0.73572(16) 0.0442(7) Uani 1 1 d . . . . .
C44 C 0.1846(3) -0.1743(3) 0.86617(16) 0.0432(7) Uani 1 1 d . . . . .
C8 C 0.5161(3) 0.6795(3) 0.63632(16) 0.0454(8) Uani 1 1 d . . . . .
C52 C 0.1689(3) 0.1950(3) 0.90311(16) 0.0494(8) Uani 1 1 d . . . . .
H52 H 0.245756 0.161161 0.910856 0.059 Uiso 1 1 calc R U . . .
C55 C -0.0634(3) 0.2971(3) 0.87955(17) 0.0496(8) Uani 1 1 d . . . . .
H55 H -0.140369 0.330385 0.871952 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7362(3) 0.1952(3) 0.60901(18) 0.0540(9) Uani 1 1 d . . . . .
H17 H 0.810898 0.150167 0.611084 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5302(3) 0.2091(3) 0.61711(16) 0.0466(8) Uani 1 1 d . . . . .
H19 H 0.466885 0.174435 0.624999 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6433(3) 0.1439(3) 0.61909(18) 0.0554(9) Uani 1 1 d . . . . .
H18 H 0.655868 0.064312 0.627398 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1709(3) 0.5172(3) 0.58183(17) 0.0507(8) Uani 1 1 d . . . . .
H24 H 0.226466 0.544425 0.548202 0.061 Uiso 1 1 calc R U . . .
C32 C -0.3267(3) 0.0914(3) 0.80339(18) 0.0569(9) Uani 1 1 d . . . . .
H32 H -0.306974 0.138463 0.761186 0.068 Uiso 1 1 calc R U . . .
C34 C -0.2793(3) -0.0180(3) 0.91602(18) 0.0563(9) Uani 1 1 d . . . . .
H34 H -0.228137 -0.045091 0.950013 0.068 Uiso 1 1 calc R U . . .
C53 C 0.1304(3) 0.3141(3) 0.88851(19) 0.0593(9) Uani 1 1 d . . . . .
H53 H 0.181832 0.360810 0.886684 0.071 Uiso 1 1 calc R U . . .
C54 C 0.0149(3) 0.3636(3) 0.87662(19) 0.0588(9) Uani 1 1 d . . . . .
H54 H -0.009377 0.443196 0.866514 0.071 Uiso 1 1 calc R U . . .
C28 C 0.1204(3) 0.4088(3) 0.69357(18) 0.0565(9) Uani 1 1 d . . . . .
H28 H 0.141533 0.361628 0.735818 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1233(3) -0.2421(3) 0.9175(2) 0.0659(10) Uani 1 1 d . . . . .
H49 H 0.059976 -0.207512 0.943525 0.079 Uiso 1 1 calc R U . . .
C45 C 0.2805(3) -0.2288(3) 0.82851(19) 0.0645(10) Uani 1 1 d . . . . .
H45 H 0.323437 -0.185449 0.793932 0.077 Uiso 1 1 calc R U . . .
C29 C -0.3865(3) -0.0478(4) 0.9277(2) 0.0706(11) Uani 1 1 d . . . . .
H29 H -0.406598 -0.094908 0.969754 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0553(3) 0.5474(3) 0.5689(2) 0.0676(10) Uani 1 1 d . . . . .
H25 H 0.033771 0.592663 0.526311 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5426(4) 0.7328(3) 0.68319(18) 0.0642(10) Uani 1 1 d . . . . .
H13 H 0.585178 0.689122 0.719654 0.077 Uiso 1 1 calc R U . . .
C30 C -0.4629(3) -0.0095(4) 0.8788(3) 0.0752(12) Uani 1 1 d . . . . .
H30 H -0.534494 -0.030190 0.887554 0.090 Uiso 1 1 calc R U . . .
C9 C 0.4531(3) 0.7474(3) 0.5832(2) 0.0668(10) Uani 1 1 d . . . . .
H9 H 0.432192 0.713286 0.552113 0.080 Uiso 1 1 calc R U . . .
C26 C -0.0272(3) 0.5102(4) 0.6194(2) 0.0730(12) Uani 1 1 d . . . . .
H26 H -0.105194 0.532801 0.611753 0.088 Uiso 1 1 calc R U . . .
C2 C 0.5345(4) 0.2784(4) 0.94024(18) 0.0724(11) Uani 1 1 d . . . . .
H2A H 0.524566 0.204024 0.937292 0.087 Uiso 1 1 calc R U . . .
H2B H 0.461460 0.319427 0.958930 0.087 Uiso 1 1 calc R U . . .
C27 C 0.0056(3) 0.4397(4) 0.6810(2) 0.0722(11) Uani 1 1 d . . . . .
H27 H -0.050109 0.412578 0.714551 0.087 Uiso 1 1 calc R U . . .
C31 C -0.4333(3) 0.0604(4) 0.8160(2) 0.0757(12) Uani 1 1 d . . . . .
H31 H -0.484963 0.086651 0.782303 0.091 Uiso 1 1 calc R U . . .
C46 C 0.3110(4) -0.3478(3) 0.8431(2) 0.0733(12) Uani 1 1 d . . . . .
H46 H 0.374851 -0.383916 0.818069 0.088 Uiso 1 1 calc R U . . .
C42 C 0.1449(4) 0.2155(4) 0.55730(18) 0.0773(12) Uani 1 1 d . . . . .
H42A H 0.097653 0.290581 0.560051 0.093 Uiso 1 1 calc R U . . .
H42B H 0.099684 0.174460 0.540447 0.093 Uiso 1 1 calc R U . . .
C47 C 0.2493(4) -0.4121(3) 0.8930(2) 0.0776(12) Uani 1 1 d . . . . .
H47 H 0.271636 -0.491833 0.901696 0.093 Uiso 1 1 calc R U . . .
C11 C 0.4458(4) 0.9165(4) 0.6222(3) 0.0822(13) Uani 1 1 d . . . . .
H11 H 0.421751 0.995567 0.617103 0.099 Uiso 1 1 calc R U . . .
C48 C 0.1562(4) -0.3633(3) 0.9305(2) 0.0774(12) Uani 1 1 d . . . . .
H48 H 0.114146 -0.408673 0.964398 0.093 Uiso 1 1 calc R U . . .
C12 C 0.5054(5) 0.8525(4) 0.6758(2) 0.0855(14) Uani 1 1 d . . . . .
H12 H 0.521965 0.887428 0.707844 0.103 Uiso 1 1 calc R U . . .
C10 C 0.4205(4) 0.8645(3) 0.5750(3) 0.0900(14) Uani 1 1 d . . . . .
H10 H 0.381205 0.909025 0.537380 0.108 Uiso 1 1 calc R U . . .
C43 C 0.2519(4) 0.2280(5) 0.5097(2) 0.0995(16) Uani 1 1 d . . . . .
H43A H 0.230905 0.270267 0.464617 0.149 Uiso 1 1 calc R U . . .
H43B H 0.297635 0.153330 0.507013 0.149 Uiso 1 1 calc R U . . .
H43C H 0.296065 0.268591 0.526900 0.149 Uiso 1 1 calc R U . . .
C1 C 0.6265(5) 0.2636(5) 0.9851(2) 0.1024(17) Uani 1 1 d . . . . .
H1A H 0.699170 0.226682 0.964848 0.154 Uiso 1 1 calc R U . . .
H1B H 0.607761 0.217063 1.029765 0.154 Uiso 1 1 calc R U . . .
H1C H 0.632342 0.337449 0.989935 0.154 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
O10 N1 1.457(3) . ?
O10 C14 1.449(3) . ?
O5 N2 1.464(3) . ?
O5 C50 1.435(3) . ?
O4 C40 1.375(4) . ?
O4 C38 1.431(3) . ?
O9 C7 1.445(3) . ?
O9 C5 1.363(4) . ?
O1 C41 1.326(4) . ?
O1 C42 1.461(4) . ?
O7 C3 1.327(4) . ?
O7 C2 1.458(4) . ?
O3 C40 1.209(3) . ?
N1 C20 1.426(4) . ?
N1 C21 1.496(3) . ?
N2 C56 1.427(4) . ?
N2 C35 1.484(4) . ?
O6 C3 1.194(4) . ?
O8 C5 1.205(4) . ?
O2 C41 1.198(4) . ?
C6 C22 1.487(4) . ?
C6 C7 1.521(4) . ?
C6 C4 1.343(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.546(4) . ?
C15 C20 1.369(4) . ?
C15 C14 1.499(4) . ?
C15 C16 1.378(4) . ?
C7 C14 1.548(4) . ?
C7 C8 1.519(4) . ?
C20 C19 1.370(4) . ?
C21 H21 0.9800 . ?
C21 C23 1.510(4) . ?
C39 C40 1.455(4) . ?
C39 C37 1.330(4) . ?
C39 C41 1.491(4) . ?
C4 C3 1.482(4) . ?
C4 C5 1.472(4) . ?
C51 C56 1.379(4) . ?
C51 C50 1.495(4) . ?
C51 C52 1.376(4) . ?
C56 C55 1.381(4) . ?
C35 H35 0.9800 . ?
C35 C36 1.560(4) . ?
C35 C33 1.518(4) . ?
C38 C37 1.523(4) . ?
C38 C50 1.565(4) . ?
C38 C44 1.522(4) . ?
C14 H14 0.9800 . ?
C23 C24 1.383(4) . ?
C23 C28 1.376(4) . ?
C37 C36 1.495(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C50 H50 0.9800 . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C33 C32 1.393(4) . ?
C33 C34 1.383(4) . ?
C44 C49 1.386(5) . ?
C44 C45 1.399(5) . ?
C8 C13 1.391(5) . ?
C8 C9 1.375(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.371(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.394(4) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.386(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(5) . ?
C34 H34 0.9300 . ?
C34 C29 1.386(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.395(5) . ?
C54 H54 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.375(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.414(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.360(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.409(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.477(6) . ?
C27 H27 0.9300 . ?
C31 H31 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.352(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.489(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.349(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.347(6) . ?
C11 C10 1.379(6) . ?
C48 H48 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C14 O10 N1 108.10(19) . . ?
C50 O5 N2 108.42(19) . . ?
C40 O4 C38 110.0(2) . . ?
C5 O9 C7 110.2(2) . . ?
C41 O1 C42 115.0(3) . . ?
C3 O7 C2 115.6(3) . . ?
O10 N1 C21 109.5(2) . . ?
C20 N1 O10 104.14(19) . . ?
C20 N1 C21 115.8(2) . . ?
O5 N2 C35 109.6(2) . . ?
C56 N2 O5 103.6(2) . . ?
C56 N2 C35 115.9(2) . . ?
C22 C6 C7 121.0(2) . . ?
C4 C6 C22 130.4(3) . . ?
C4 C6 C7 108.5(2) . . ?
C6 C22 H22A 108.7 . . ?
C6 C22 H22B 108.7 . . ?
C6 C22 C21 114.2(2) . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C20 C15 C14 107.2(2) . . ?
C20 C15 C16 120.3(3) . . ?
C16 C15 C14 132.4(3) . . ?
O9 C7 C6 104.0(2) . . ?
O9 C7 C14 107.5(2) . . ?
O9 C7 C8 109.3(2) . . ?
C6 C7 C14 109.8(2) . . ?
C8 C7 C6 112.1(2) . . ?
C8 C7 C14 113.6(2) . . ?
C15 C20 N1 112.0(2) . . ?
C15 C20 C19 121.9(3) . . ?
C19 C20 N1 126.0(3) . . ?
N1 C21 C22 113.2(2) . . ?
N1 C21 H21 107.9 . . ?
N1 C21 C23 110.4(2) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 C22 109.4(2) . . ?
C23 C21 H21 107.9 . . ?
C40 C39 C41 125.0(3) . . ?
C37 C39 C40 109.8(3) . . ?
C37 C39 C41 125.1(3) . . ?
C6 C4 C3 125.2(3) . . ?
C6 C4 C5 108.9(3) . . ?
C5 C4 C3 125.8(3) . . ?
C56 C51 C50 106.8(3) . . ?
C52 C51 C56 121.2(3) . . ?
C52 C51 C50 132.0(3) . . ?
C51 C56 N2 112.0(3) . . ?
C51 C56 C55 121.4(3) . . ?
C55 C56 N2 126.4(3) . . ?
N2 C35 H35 108.0 . . ?
N2 C35 C36 113.7(2) . . ?
N2 C35 C33 110.0(2) . . ?
C36 C35 H35 108.0 . . ?
C33 C35 H35 108.0 . . ?
C33 C35 C36 108.9(2) . . ?
O4 C40 C39 107.9(2) . . ?
O3 C40 O4 120.4(3) . . ?
O3 C40 C39 131.7(3) . . ?
O4 C38 C37 104.1(2) . . ?
O4 C38 C50 108.1(2) . . ?
O4 C38 C44 108.9(2) . . ?
C37 C38 C50 109.9(2) . . ?
C44 C38 C37 112.6(2) . . ?
C44 C38 C50 112.7(2) . . ?
O10 C14 C15 103.3(2) . . ?
O10 C14 C7 107.8(2) . . ?
O10 C14 H14 110.9 . . ?
C15 C14 C7 112.7(2) . . ?
C15 C14 H14 110.9 . . ?
C7 C14 H14 110.9 . . ?
C24 C23 C21 121.6(3) . . ?
C28 C23 C21 119.6(3) . . ?
C28 C23 C24 118.8(3) . . ?
O7 C3 C4 111.4(3) . . ?
O6 C3 O7 124.6(3) . . ?
O6 C3 C4 123.9(3) . . ?
C39 C37 C38 108.0(2) . . ?
C39 C37 C36 130.8(3) . . ?
C36 C37 C38 121.1(2) . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 C35 113.1(2) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O5 C50 C51 103.7(2) . . ?
O5 C50 C38 108.5(2) . . ?
O5 C50 H50 110.8 . . ?
C51 C50 C38 112.1(2) . . ?
C51 C50 H50 110.8 . . ?
C38 C50 H50 110.8 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
O1 C41 C39 111.4(3) . . ?
O2 C41 O1 125.0(3) . . ?
O2 C41 C39 123.6(3) . . ?
C32 C33 C35 119.4(3) . . ?
C34 C33 C35 121.5(3) . . ?
C34 C33 C32 119.1(3) . . ?
O9 C5 C4 108.3(3) . . ?
O8 C5 O9 121.4(3) . . ?
O8 C5 C4 130.2(3) . . ?
C49 C44 C38 122.7(3) . . ?
C49 C44 C45 118.4(3) . . ?
C45 C44 C38 118.9(3) . . ?
C13 C8 C7 118.8(3) . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 C13 117.9(3) . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.9(3) . . ?
C53 C52 H52 121.1 . . ?
C56 C55 H55 121.0 . . ?
C54 C55 C56 117.9(3) . . ?
C54 C55 H55 121.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C20 C19 H19 121.3 . . ?
C20 C19 C18 117.5(3) . . ?
C18 C19 H19 121.3 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C29 119.7(3) . . ?
C29 C34 H34 120.1 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C44 C49 H49 119.7 . . ?
C44 C49 C48 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C34 C29 H29 119.3 . . ?
C30 C29 C34 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
O7 C2 H2A 110.2 . . ?
O7 C2 H2B 110.2 . . ?
O7 C2 C1 107.6(3) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
O1 C42 H42A 110.1 . . ?
O1 C42 H42B 110.1 . . ?
O1 C42 C43 107.9(3) . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 119.0(4) . . ?
C47 C48 H48 120.5 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
O10 N1 C20 C15 10.0(3) . . . . ?
O10 N1 C20 C19 -167.9(3) . . . . ?
O10 N1 C21 C22 -29.2(3) . . . . ?
O10 N1 C21 C23 93.7(3) . . . . ?
O5 N2 C56 C51 10.1(3) . . . . ?
O5 N2 C56 C55 -167.0(3) . . . . ?
O5 N2 C35 C36 -27.0(3) . . . . ?
O5 N2 C35 C33 95.4(3) . . . . ?
O4 C38 C37 C39 2.8(3) . . . . ?
O4 C38 C37 C36 -175.2(2) . . . . ?
O4 C38 C50 O5 165.1(2) . . . . ?
O4 C38 C50 C51 51.2(3) . . . . ?
O4 C38 C44 C49 149.2(3) . . . . ?
O4 C38 C44 C45 -27.5(4) . . . . ?
O9 C7 C14 O10 166.5(2) . . . . ?
O9 C7 C14 C15 53.2(3) . . . . ?
O9 C7 C8 C13 -39.0(4) . . . . ?
O9 C7 C8 C9 143.7(3) . . . . ?
N1 O10 C14 C15 23.1(2) . . . . ?
N1 O10 C14 C7 -96.3(2) . . . . ?
N1 C20 C19 C18 176.4(3) . . . . ?
N1 C21 C23 C24 -31.3(4) . . . . ?
N1 C21 C23 C28 150.2(3) . . . . ?
N2 O5 C50 C51 23.5(2) . . . . ?
N2 O5 C50 C38 -95.8(2) . . . . ?
N2 C56 C55 C54 177.0(3) . . . . ?
N2 C35 C36 C37 -48.4(3) . . . . ?
N2 C35 C33 C32 148.0(3) . . . . ?
N2 C35 C33 C34 -33.3(4) . . . . ?
C6 C22 C21 N1 -46.0(3) . . . . ?
C6 C22 C21 C23 -169.5(2) . . . . ?
C6 C7 C14 O10 53.9(3) . . . . ?
C6 C7 C14 C15 -59.3(3) . . . . ?
C6 C7 C8 C13 75.7(4) . . . . ?
C6 C7 C8 C9 -101.6(4) . . . . ?
C6 C4 C3 O7 -158.2(3) . . . . ?
C6 C4 C3 O6 20.4(5) . . . . ?
C6 C4 C5 O9 2.9(3) . . . . ?
C6 C4 C5 O8 -175.3(4) . . . . ?
C22 C6 C7 O9 -176.5(2) . . . . ?
C22 C6 C7 C14 -61.7(3) . . . . ?
C22 C6 C7 C8 65.5(3) . . . . ?
C22 C6 C4 C3 -7.0(5) . . . . ?
C22 C6 C4 C5 175.1(3) . . . . ?
C22 C21 C23 C24 93.8(3) . . . . ?
C22 C21 C23 C28 -84.6(3) . . . . ?
C15 C20 C19 C18 -1.3(4) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C7 O9 C5 O8 176.5(3) . . . . ?
C7 O9 C5 C4 -1.9(3) . . . . ?
C7 C6 C22 C21 84.5(3) . . . . ?
C7 C6 C4 C3 175.3(3) . . . . ?
C7 C6 C4 C5 -2.7(3) . . . . ?
C7 C8 C13 C12 -177.4(3) . . . . ?
C7 C8 C9 C10 179.5(4) . . . . ?
C20 N1 C21 C22 88.1(3) . . . . ?
C20 N1 C21 C23 -149.0(2) . . . . ?
C20 C15 C14 O10 -16.8(3) . . . . ?
C20 C15 C14 C7 99.2(3) . . . . ?
C20 C15 C16 C17 0.5(4) . . . . ?
C20 C19 C18 C17 1.5(5) . . . . ?
C21 N1 C20 C15 -110.3(3) . . . . ?
C21 N1 C20 C19 71.8(4) . . . . ?
C21 C23 C24 C25 -179.2(3) . . . . ?
C21 C23 C28 C27 178.6(3) . . . . ?
C39 C37 C36 C35 -92.8(4) . . . . ?
C4 C6 C22 C21 -93.0(3) . . . . ?
C4 C6 C7 O9 1.5(3) . . . . ?
C4 C6 C7 C14 116.3(3) . . . . ?
C4 C6 C7 C8 -116.4(3) . . . . ?
C51 C56 C55 C54 0.2(5) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C56 N2 C35 C36 89.7(3) . . . . ?
C56 N2 C35 C33 -147.9(3) . . . . ?
C56 C51 C50 O5 -17.0(3) . . . . ?
C56 C51 C50 C38 99.9(3) . . . . ?
C56 C51 C52 C53 0.1(4) . . . . ?
C56 C55 C54 C53 -0.5(5) . . . . ?
C35 N2 C56 C51 -109.9(3) . . . . ?
C35 N2 C56 C55 73.0(4) . . . . ?
C35 C33 C32 C31 178.9(3) . . . . ?
C35 C33 C34 C29 -179.0(3) . . . . ?
C40 O4 C38 C37 -1.1(3) . . . . ?
C40 O4 C38 C50 -118.0(2) . . . . ?
C40 O4 C38 C44 119.2(2) . . . . ?
C40 C39 C37 C38 -3.4(3) . . . . ?
C40 C39 C37 C36 174.4(3) . . . . ?
C40 C39 C41 O1 22.5(4) . . . . ?
C40 C39 C41 O2 -157.6(3) . . . . ?
C38 O4 C40 O3 178.8(3) . . . . ?
C38 O4 C40 C39 -0.8(3) . . . . ?
C38 C37 C36 C35 84.7(3) . . . . ?
C38 C44 C49 C48 -177.6(3) . . . . ?
C38 C44 C45 C46 177.1(3) . . . . ?
C14 O10 N1 C20 -20.9(2) . . . . ?
C14 O10 N1 C21 103.6(2) . . . . ?
C14 C15 C20 N1 4.3(3) . . . . ?
C14 C15 C20 C19 -177.6(3) . . . . ?
C14 C15 C16 C17 177.8(3) . . . . ?
C14 C7 C8 C13 -159.1(3) . . . . ?
C14 C7 C8 C9 23.6(4) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C23 C28 C27 C26 -0.8(6) . . . . ?
C3 O7 C2 C1 178.0(4) . . . . ?
C3 C4 C5 O9 -175.0(3) . . . . ?
C3 C4 C5 O8 6.8(6) . . . . ?
C37 C39 C40 O4 2.7(3) . . . . ?
C37 C39 C40 O3 -176.8(3) . . . . ?
C37 C39 C41 O1 -158.5(3) . . . . ?
C37 C39 C41 O2 21.4(5) . . . . ?
C37 C38 C50 O5 52.1(3) . . . . ?
C37 C38 C50 C51 -61.9(3) . . . . ?
C37 C38 C44 C49 -95.8(4) . . . . ?
C37 C38 C44 C45 87.5(3) . . . . ?
C36 C35 C33 C32 -86.8(4) . . . . ?
C36 C35 C33 C34 91.9(3) . . . . ?
C50 O5 N2 C56 -21.2(2) . . . . ?
C50 O5 N2 C35 103.0(2) . . . . ?
C50 C51 C56 N2 4.2(3) . . . . ?
C50 C51 C56 C55 -178.6(3) . . . . ?
C50 C51 C52 C53 178.2(3) . . . . ?
C50 C38 C37 C39 118.4(3) . . . . ?
C50 C38 C37 C36 -59.7(3) . . . . ?
C50 C38 C44 C49 29.2(4) . . . . ?
C50 C38 C44 C45 -147.4(3) . . . . ?
C16 C15 C20 N1 -177.7(2) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C16 C15 C14 O10 165.6(3) . . . . ?
C16 C15 C14 C7 -78.4(4) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C41 O1 C42 C43 179.5(4) . . . . ?
C41 C39 C40 O4 -178.2(3) . . . . ?
C41 C39 C40 O3 2.3(6) . . . . ?
C41 C39 C37 C38 177.5(3) . . . . ?
C41 C39 C37 C36 -4.7(5) . . . . ?
C33 C35 C36 C37 -171.4(2) . . . . ?
C33 C32 C31 C30 0.1(6) . . . . ?
C33 C34 C29 C30 0.1(6) . . . . ?
C5 O9 C7 C6 0.3(3) . . . . ?
C5 O9 C7 C14 -116.0(3) . . . . ?
C5 O9 C7 C8 120.2(3) . . . . ?
C5 C4 C3 O7 19.4(4) . . . . ?
C5 C4 C3 O6 -162.0(3) . . . . ?
C44 C38 C37 C39 -115.0(3) . . . . ?
C44 C38 C37 C36 66.9(3) . . . . ?
C44 C38 C50 O5 -74.4(3) . . . . ?
C44 C38 C50 C51 171.6(2) . . . . ?
C44 C49 C48 C47 1.1(7) . . . . ?
C44 C45 C46 C47 0.2(6) . . . . ?
C8 C7 C14 O10 -72.5(3) . . . . ?
C8 C7 C14 C15 174.3(2) . . . . ?
C8 C13 C12 C11 -1.4(7) . . . . ?
C8 C9 C10 C11 -3.1(7) . . . . ?
C52 C51 C56 N2 -177.3(3) . . . . ?
C52 C51 C56 C55 0.0(4) . . . . ?
C52 C51 C50 O5 164.7(3) . . . . ?
C52 C51 C50 C38 -78.5(4) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C24 C23 C28 C27 0.1(5) . . . . ?
C24 C25 C26 C27 -2.7(6) . . . . ?
C32 C33 C34 C29 -0.3(5) . . . . ?
C34 C33 C32 C31 0.2(5) . . . . ?
C34 C29 C30 C31 0.2(7) . . . . ?
C28 C23 C24 C25 -0.8(5) . . . . ?
C49 C44 C45 C46 0.3(5) . . . . ?
C45 C44 C49 C48 -0.9(6) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C25 C26 C27 C28 2.1(7) . . . . ?
C13 C8 C9 C10 2.2(6) . . . . ?
C9 C8 C13 C12 0.0(5) . . . . ?
C2 O7 C3 O6 2.3(5) . . . . ?
C2 O7 C3 C4 -179.1(3) . . . . ?
C46 C47 C48 C49 -0.6(7) . . . . ?
C42 O1 C41 O2 1.5(5) . . . . ?
C42 O1 C41 C39 -178.7(3) . . . . ?
C12 C11 C10 C9 1.7(8) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 715Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.3[CH2Cl2] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.221 0.221 0.279 714.7 236.1 '5.2 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2349182'
loop_
_audit_author_name
_audit_author_address
'Gaosheng Yang'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H31 Br O5'
_chemical_formula_sum            'C35 H31 Br O5'
_chemical_formula_weight         611.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   11.5209(2)
_cell_length_b                   11.5209(2)
_cell_length_c                   40.4128(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4645.4(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      65.400
_cell_measurement_theta_min      4.431
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1562 before and 0.1081 after correction.
The Ratio of minimum to maximum transmission is 0.4647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            104615
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.387
_diffrn_reflns_theta_min         4.431
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                4743
_reflns_number_total             5495
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.068
_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)+(0.0741P)²+2.6817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C4-C10 \\sim C4-C10A
 with sigma of 0.04
 C4-C6 \\sim C4-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C10-C6 \\sim C10A-C6A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C5 \\sim C10 \\sim C6 \\sim C8 \\sim C7 \\sim C9: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C5A \\sim C10A \\sim C6A \\sim C8A \\sim C7A \\sim C9A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C5, C10, C6, C8, C7, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5A, C10A, C6A, C8A, C7A, C9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C5A)=Sof(C10A)=Sof(H10A)=Sof(C6A)=Sof(H6A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=
 Sof(H7A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C5)=Sof(C10)=Sof(H10)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=
 Sof(C9)=Sof(H9)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C17(H17), C2(H2), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C12(H12), C15(H15), C16(H16), C22(H22), C33(H33), C32(H32),
 C24(H24), C13(H13), C26(H26), C35(H35), C23(H23), C34(H34), C10(H10), C6(H6),
 C8(H8), C25(H25), C7(H7), C9(H9), C10A(H10A), C6A(H6A), C8A(H8A), C7A(H7A),
 C9A(H9A)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.24674(9) 0.50532(10) 0.18950(3) 0.1125(4) Uani 1 1 d . . . . .
O3 O 1.1207(3) 0.9623(3) 0.22589(8) 0.0529(8) Uani 1 1 d . . . . .
O2 O 1.1246(4) 0.8045(4) 0.19460(10) 0.0700(10) Uani 1 1 d . . . . .
O5 O 0.8569(4) 0.9165(4) 0.22799(9) 0.0601(8) Uani 1 1 d . . . . .
O4 O 0.8510(4) 0.8038(4) 0.27396(8) 0.0679(9) Uani 1 1 d . . . . .
O1 O 1.0867(4) 0.7441(4) 0.26940(11) 0.0867(14) Uani 1 1 d . . . . .
C18 C 1.0671(4) 0.8414(4) 0.21288(11) 0.0478(10) Uani 1 1 d . . . . .
C19 C 1.2647(5) 1.0519(5) 0.22185(12) 0.0561(12) Uani 1 1 d . . . . .
H19 H 1.306816 0.999820 0.215173 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8967(4) 0.6224(4) 0.23632(11) 0.0472(10) Uani 1 1 d . . . . .
C17 C 0.9197(4) 0.7533(5) 0.22206(11) 0.0458(9) Uani 1 1 d . . . . .
H17 H 0.867301 0.732872 0.201626 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7554(5) 0.4996(5) 0.23407(12) 0.0566(11) Uani 1 1 d . . . . .
H2 H 0.734051 0.436318 0.252385 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6380(5) 0.5094(4) 0.22237(12) 0.0543(11) Uani 1 1 d . . . . .
C27 C 0.8732(4) 0.8258(5) 0.24498(12) 0.0511(11) Uani 1 1 d . . . . .
C4 C 0.9866(5) 0.6357(5) 0.26425(12) 0.0556(11) Uani 1 1 d D . . . .
C1 C 0.8646(6) 0.5098(5) 0.21201(13) 0.0600(12) Uani 1 1 d . . . . .
H1A H 0.860211 0.527601 0.188720 0.072 Uiso 1 1 calc R U . . .
H1B H 0.900410 0.451165 0.216628 0.072 Uiso 1 1 calc R U . . .
C21 C 1.3198(5) 1.1170(5) 0.25479(13) 0.0578(12) Uani 1 1 d . . . . .
C30 C 0.6837(5) 0.9465(5) 0.25430(13) 0.0573(12) Uani 1 1 d . . . . .
C31 C 0.6412(7) 0.9609(7) 0.28500(15) 0.0791(17) Uani 1 1 d . . . . .
H31 H 0.704047 1.005607 0.301567 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6110(5) 0.5146(6) 0.18907(13) 0.0696(16) Uani 1 1 d . . . . .
H12 H 0.670413 0.516951 0.173122 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8301(6) 1.0075(5) 0.24700(15) 0.0670(14) Uani 1 1 d . . . . .
H28 H 0.879673 1.028653 0.267898 0.080 Uiso 1 1 calc R U . . .
C5 C 0.969(3) 0.520(3) 0.2842(7) 0.059(5) Uani 0.53(4) 1 d D U P A 1
C15 C 0.4337(7) 0.5080(7) 0.23580(17) 0.0811(17) Uani 1 1 d . . . . .
H15 H 0.374430 0.506190 0.251680 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5480(6) 0.5072(7) 0.24501(14) 0.0692(14) Uani 1 1 d . . . . .
H16 H 0.565160 0.505168 0.267423 0.083 Uiso 1 1 calc R U . . .
C22 C 1.4523(6) 1.1629(6) 0.26167(15) 0.0739(15) Uani 1 1 d . . . . .
H22 H 1.505892 1.153804 0.245862 0.089 Uiso 1 1 calc R U . . .
C33 C 0.4150(7) 0.8463(7) 0.2681(2) 0.090(2) Uani 1 1 d . . . . .
H33 H 0.324740 0.813155 0.272745 0.107 Uiso 1 1 calc R U . . .
C32 C 0.5085(8) 0.9107(9) 0.29158(19) 0.098(2) Uani 1 1 d . . . . .
H32 H 0.482192 0.921148 0.312613 0.118 Uiso 1 1 calc R U . . .
C24 C 1.4289(10) 1.2363(8) 0.31529(18) 0.098(2) Uani 1 1 d . . . . .
H24 H 1.465327 1.276216 0.335547 0.117 Uiso 1 1 calc R U . . .
C13 C 0.4954(6) 0.5161(6) 0.17933(16) 0.0778(18) Uani 1 1 d . . . . .
H13 H 0.477985 0.520343 0.157025 0.093 Uiso 1 1 calc R U . . .
C26 C 1.2438(8) 1.1322(9) 0.27847(17) 0.099(2) Uani 1 1 d . . . . .
H26 H 1.153819 1.102460 0.274260 0.119 Uiso 1 1 calc R U . . .
C35 C 0.5884(7) 0.8822(7) 0.23051(16) 0.0827(18) Uani 1 1 d . . . . .
H35 H 0.614143 0.873094 0.209305 0.099 Uiso 1 1 calc R U . . .
C20 C 1.2847(7) 1.1507(6) 0.19531(15) 0.088(2) Uani 1 1 d . . . . .
H20A H 1.242233 1.103692 0.175299 0.132 Uiso 1 1 calc R U . . .
H20B H 1.378836 1.208267 0.191437 0.132 Uiso 1 1 calc R U . . .
H20C H 1.245800 1.203632 0.202151 0.132 Uiso 1 1 calc R U . . .
C23 C 1.5080(8) 1.2228(7) 0.29190(19) 0.093(2) Uani 1 1 d . . . . .
H23 H 1.598033 1.253570 0.296230 0.112 Uiso 1 1 calc R U . . .
C29 C 0.8853(9) 1.1341(7) 0.2261(2) 0.107(3) Uani 1 1 d . . . . .
H29A H 0.979635 1.169871 0.222705 0.161 Uiso 1 1 calc R U . . .
H29B H 0.870924 1.199185 0.237385 0.161 Uiso 1 1 calc R U . . .
H29C H 0.840322 1.113022 0.205142 0.161 Uiso 1 1 calc R U . . .
C34 C 0.4540(7) 0.8305(8) 0.2376(2) 0.093(2) Uani 1 1 d . . . . .
H34 H 0.389998 0.784551 0.221335 0.111 Uiso 1 1 calc R U . . .
C10 C 0.878(2) 0.470(2) 0.3098(5) 0.074(5) Uani 0.53(4) 1 d D U P A 1
H10 H 0.816595 0.499325 0.312537 0.089 Uiso 0.53(4) 1 calc R U P A 1
C6 C 1.056(2) 0.4722(19) 0.2785(6) 0.078(4) Uani 0.53(4) 1 d D U P A 1
H6 H 1.117872 0.506737 0.261352 0.094 Uiso 0.53(4) 1 calc R U P A 1
C14 C 0.4085(6) 0.5114(6) 0.20282(17) 0.0750(16) Uani 1 1 d . . . . .
C8 C 0.962(3) 0.3300(19) 0.3254(6) 0.091(5) Uani 0.53(4) 1 d D U P A 1
H8 H 0.962178 0.266533 0.339666 0.109 Uiso 0.53(4) 1 calc R U P A 1
C25 C 1.2988(10) 1.1916(11) 0.3088(2) 0.120(3) Uani 1 1 d . . . . .
H25 H 1.245250 1.200384 0.324678 0.144 Uiso 1 1 calc R U . . .
C7 C 1.048(2) 0.3700(16) 0.2991(7) 0.093(5) Uani 0.53(4) 1 d D U P A 1
H7 H 1.099760 0.330679 0.294822 0.111 Uiso 0.53(4) 1 calc R U P A 1
C9 C 0.879(3) 0.375(2) 0.3322(5) 0.092(5) Uani 0.53(4) 1 d D U P A 1
H9 H 0.823436 0.345613 0.350751 0.110 Uiso 0.53(4) 1 calc R U P A 1
C5A C 0.955(3) 0.525(3) 0.2876(8) 0.060(5) Uani 0.47(4) 1 d D U P A 2
C10A C 0.858(2) 0.497(2) 0.3116(5) 0.073(5) Uani 0.47(4) 1 d D U P A 2
H10A H 0.807514 0.539334 0.311932 0.088 Uiso 0.47(4) 1 calc R U P A 2
C6A C 1.031(2) 0.465(2) 0.2888(6) 0.080(5) Uani 0.47(4) 1 d D U P A 2
H6A H 1.098080 0.488281 0.273017 0.096 Uiso 0.47(4) 1 calc R U P A 2
C8A C 0.919(3) 0.341(2) 0.3349(6) 0.083(6) Uani 0.47(4) 1 d D U P A 2
H8A H 0.904229 0.278508 0.351194 0.099 Uiso 0.47(4) 1 calc R U P A 2
C7A C 1.014(2) 0.368(2) 0.3132(8) 0.098(6) Uani 0.47(4) 1 d D U P A 2
H7A H 1.065265 0.326472 0.313694 0.117 Uiso 0.47(4) 1 calc R U P A 2
C9A C 0.840(2) 0.399(2) 0.3354(5) 0.084(5) Uani 0.47(4) 1 d D U P A 2
H9A H 0.774109 0.374082 0.351538 0.101 Uiso 0.47(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C14 1.908(6) . ?
O3 C18 1.319(5) . ?
O3 C19 1.460(6) . ?
O2 C18 1.203(6) . ?
O5 C27 1.340(6) . ?
O5 C28 1.452(6) . ?
O4 C27 1.199(6) . ?
O1 C4 1.222(6) . ?
C18 C17 1.526(6) . ?
C19 H19 0.9800 . ?
C19 C21 1.504(7) . ?
C19 C20 1.496(8) . ?
C3 C17 1.509(7) . ?
C3 C2 1.535(6) . ?
C3 C4 1.487(6) . ?
C3 C1 1.518(7) . ?
C17 H17 0.9800 . ?
C17 C27 1.513(7) . ?
C2 H2 0.9800 . ?
C2 C11 1.490(7) . ?
C2 C1 1.497(8) . ?
C11 C12 1.389(7) . ?
C11 C16 1.373(8) . ?
C4 C5 1.488(13) . ?
C4 C5A 1.481(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C21 C22 1.370(8) . ?
C21 C26 1.367(9) . ?
C30 C31 1.374(8) . ?
C30 C28 1.497(8) . ?
C30 C35 1.366(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.521(9) . ?
C5 C10 1.380(16) . ?
C5 C6 1.372(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(9) . ?
C15 C14 1.368(9) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.392(9) . ?
C33 H33 0.9300 . ?
C33 C32 1.347(11) . ?
C33 C34 1.355(11) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.374(12) . ?
C24 C25 1.345(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.392(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.382(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 H23 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.427(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(16) . ?
C8 H8 0.9300 . ?
C8 C7 1.37(2) . ?
C8 C9 1.33(2) . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C5A C10A 1.394(18) . ?
C5A C6A 1.361(18) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.413(19) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.43(2) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.31(2) . ?
C8A C9A 1.37(2) . ?
C7A H7A 0.9300 . ?
C9A H9A 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
C18 O3 C19 117.9(4) . . ?
C27 O5 C28 117.1(4) . . ?
O3 C18 C17 112.5(4) . . ?
O2 C18 O3 124.7(4) . . ?
O2 C18 C17 122.7(4) . . ?
O3 C19 H19 109.5 . . ?
O3 C19 C21 107.5(4) . . ?
O3 C19 C20 107.8(5) . . ?
C21 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 112.9(4) . . ?
C17 C3 C2 118.3(4) . . ?
C17 C3 C1 116.9(4) . . ?
C4 C3 C17 114.9(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 C1 116.1(4) . . ?
C1 C3 C2 58.7(3) . . ?
C18 C17 H17 107.6 . . ?
C3 C17 C18 109.8(4) . . ?
C3 C17 H17 107.6 . . ?
C3 C17 C27 112.6(4) . . ?
C27 C17 C18 111.4(4) . . ?
C27 C17 H17 107.6 . . ?
C3 C2 H2 113.4 . . ?
C11 C2 C3 122.2(4) . . ?
C11 C2 H2 113.4 . . ?
C11 C2 C1 124.3(4) . . ?
C1 C2 C3 60.0(3) . . ?
C1 C2 H2 113.4 . . ?
C12 C11 C2 122.8(5) . . ?
C16 C11 C2 119.5(4) . . ?
C16 C11 C12 117.6(5) . . ?
O5 C27 C17 110.1(4) . . ?
O4 C27 O5 124.5(5) . . ?
O4 C27 C17 125.3(4) . . ?
O1 C4 C3 119.2(5) . . ?
O1 C4 C5 117.4(15) . . ?
O1 C4 C5A 118.1(17) . . ?
C3 C4 C5 123.1(15) . . ?
C5A C4 C3 122.5(16) . . ?
C3 C1 H1A 117.6 . . ?
C3 C1 H1B 117.6 . . ?
C2 C1 C3 61.2(3) . . ?
C2 C1 H1A 117.6 . . ?
C2 C1 H1B 117.6 . . ?
H1A C1 H1B 114.8 . . ?
C22 C21 C19 118.9(5) . . ?
C26 C21 C19 123.0(5) . . ?
C26 C21 C22 118.0(5) . . ?
C31 C30 C28 120.5(5) . . ?
C35 C30 C31 117.6(6) . . ?
C35 C30 C28 121.8(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(7) . . ?
C32 C31 H31 119.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(6) . . ?
C13 C12 H12 119.7 . . ?
O5 C28 C30 111.2(4) . . ?
O5 C28 H28 109.1 . . ?
O5 C28 C29 105.1(5) . . ?
C30 C28 H28 109.1 . . ?
C30 C28 C29 113.2(5) . . ?
C29 C28 H28 109.1 . . ?
C10 C5 C4 120.5(14) . . ?
C6 C5 C4 118.0(13) . . ?
C6 C5 C10 121.1(12) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(7) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.5(5) . . ?
C15 C16 H16 118.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(7) . . ?
C34 C33 H33 120.4 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 121.0(7) . . ?
C25 C26 H26 119.5 . . ?
C30 C35 H35 119.6 . . ?
C30 C35 C34 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C5 C10 H10 120.1 . . ?
C5 C10 C9 119.9(15) . . ?
C9 C10 H10 120.1 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.5(15) . . ?
C7 C6 H6 120.8 . . ?
C15 C14 Br1 119.4(6) . . ?
C13 C14 Br1 119.3(5) . . ?
C13 C14 C15 121.2(6) . . ?
C7 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C9 C8 C7 124.8(15) . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(16) . . ?
C8 C7 H7 120.7 . . ?
C10 C9 H9 121.6 . . ?
C8 C9 C10 116.9(16) . . ?
C8 C9 H9 121.6 . . ?
C10A C5A C4 117.7(16) . . ?
C6A C5A C4 121.4(16) . . ?
C6A C5A C10A 120.2(15) . . ?
C5A C10A H10A 121.9 . . ?
C5A C10A C9A 116.1(17) . . ?
C9A C10A H10A 121.9 . . ?
C5A C6A H6A 118.4 . . ?
C5A C6A C7A 123.2(17) . . ?
C7A C6A H6A 118.4 . . ?
C7A C8A H8A 117.4 . . ?
C7A C8A C9A 125.1(17) . . ?
C9A C8A H8A 117.4 . . ?
C6A C7A H7A 122.6 . . ?
C8A C7A C6A 114.9(19) . . ?
C8A C7A H7A 122.6 . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A C10A 120.5(17) . . ?
C8A C9A H9A 119.8 . . ?

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
O3 C18 C17 C3 -127.6(4) . . . . ?
O3 C18 C17 C27 -2.1(5) . . . . ?
O3 C19 C21 C22 155.0(5) . . . . ?
O3 C19 C21 C26 -24.7(8) . . . . ?
O2 C18 C17 C3 55.4(6) . . . . ?
O2 C18 C17 C27 -179.1(5) . . . . ?
O1 C4 C5 C10 105(3) . . . . ?
O1 C4 C5 C6 -69(3) . . . . ?
O1 C4 C5A C10A 100(3) . . . . ?
O1 C4 C5A C6A -70(3) . . . . ?
C18 O3 C19 C21 -135.1(4) . . . . ?
C18 O3 C19 C20 102.9(5) . . . . ?
C18 C17 C27 O5 75.1(5) . . . . ?
C18 C17 C27 O4 -106.5(5) . . . . ?
C19 O3 C18 O2 -9.3(7) . . . . ?
C19 O3 C18 C17 173.8(4) . . . . ?
C19 C21 C22 C23 -179.5(5) . . . . ?
C19 C21 C26 C25 179.2(8) . . . . ?
C3 C17 C27 O5 -161.0(4) . . . . ?
C3 C17 C27 O4 17.4(6) . . . . ?
C3 C2 C11 C12 80.8(7) . . . . ?
C3 C2 C11 C16 -102.4(6) . . . . ?
C3 C4 C5 C10 -82(3) . . . . ?
C3 C4 C5 C6 104(3) . . . . ?
C3 C4 C5A C10A -76(3) . . . . ?
C3 C4 C5A C6A 114(3) . . . . ?
C17 C3 C2 C11 -8.0(7) . . . . ?
C17 C3 C2 C1 105.9(5) . . . . ?
C17 C3 C4 O1 -14.6(7) . . . . ?
C17 C3 C4 C5 172.6(11) . . . . ?
C17 C3 C4 C5A 161.4(13) . . . . ?
C17 C3 C1 C2 -108.3(5) . . . . ?
C2 C3 C17 C18 -155.3(4) . . . . ?
C2 C3 C17 C27 79.9(5) . . . . ?
C2 C3 C4 O1 -165.6(5) . . . . ?
C2 C3 C4 C5 21.5(12) . . . . ?
C2 C3 C4 C5A 10.4(14) . . . . ?
C2 C11 C12 C13 176.4(5) . . . . ?
C2 C11 C16 C15 -176.1(6) . . . . ?
C11 C2 C1 C3 110.6(5) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C27 O5 C28 C30 -85.3(6) . . . . ?
C27 O5 C28 C29 151.9(5) . . . . ?
C4 C3 C17 C18 53.1(5) . . . . ?
C4 C3 C17 C27 -71.7(5) . . . . ?
C4 C3 C2 C11 142.1(5) . . . . ?
C4 C3 C2 C1 -104.0(5) . . . . ?
C4 C3 C1 C2 111.0(5) . . . . ?
C4 C5 C10 C9 -169(2) . . . . ?
C4 C5 C6 C7 175(2) . . . . ?
C4 C5A C10A C9A -174(3) . . . . ?
C4 C5A C6A C7A 173(3) . . . . ?
C1 C3 C17 C18 -88.1(5) . . . . ?
C1 C3 C17 C27 147.1(4) . . . . ?
C1 C3 C2 C11 -114.0(5) . . . . ?
C1 C3 C4 O1 126.9(6) . . . . ?
C1 C3 C4 C5 -45.9(12) . . . . ?
C1 C3 C4 C5A -57.1(13) . . . . ?
C1 C2 C11 C12 7.3(8) . . . . ?
C1 C2 C11 C16 -175.8(5) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C21 C26 C25 C24 0.6(16) . . . . ?
C30 C31 C32 C33 -0.5(13) . . . . ?
C30 C35 C34 C33 2.0(11) . . . . ?
C31 C30 C28 O5 138.2(6) . . . . ?
C31 C30 C28 C29 -103.8(7) . . . . ?
C31 C30 C35 C34 -1.8(10) . . . . ?
C12 C11 C16 C15 0.9(9) . . . . ?
C12 C13 C14 Br1 -177.2(5) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C28 O5 C27 O4 9.7(7) . . . . ?
C28 O5 C27 C17 -171.9(4) . . . . ?
C28 C30 C31 C32 177.2(6) . . . . ?
C28 C30 C35 C34 -177.8(6) . . . . ?
C5 C10 C9 C8 -5(3) . . . . ?
C5 C6 C7 C8 -5(3) . . . . ?
C16 C11 C12 C13 -0.6(8) . . . . ?
C16 C15 C14 Br1 177.5(5) . . . . ?
C16 C15 C14 C13 -1.0(10) . . . . ?
C22 C21 C26 C25 -0.5(12) . . . . ?
C32 C33 C34 C35 -1.3(12) . . . . ?
C26 C21 C22 C23 0.3(9) . . . . ?
C35 C30 C31 C32 1.1(10) . . . . ?
C35 C30 C28 O5 -45.9(7) . . . . ?
C35 C30 C28 C29 72.1(8) . . . . ?
C20 C19 C21 C22 -86.1(7) . . . . ?
C20 C19 C21 C26 94.2(8) . . . . ?
C23 C24 C25 C26 -0.3(15) . . . . ?
C34 C33 C32 C31 0.6(13) . . . . ?
C10 C5 C6 C7 1(4) . . . . ?
C6 C5 C10 C9 4(4) . . . . ?
C14 C15 C16 C11 -0.2(11) . . . . ?
C25 C24 C23 C22 0.0(12) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C9 C8 C7 C6 4(3) . . . . ?
C5A C10A C9A C8A 2(3) . . . . ?
C5A C6A C7A C8A -1(4) . . . . ?
C10A C5A C6A C7A 3(5) . . . . ?
C6A C5A C10A C9A -3(4) . . . . ?
C7A C8A C9A C10A -1(3) . . . . ?
C9A C8A C7A C6A 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230510c_0m
_database_code_depnum_ccdc_archive 'CCDC 2309778'
loop_
_audit_author_name
_audit_author_address
'Gaosheng Yang'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N O2'
_chemical_formula_sum            'C25 H25 N O2'
_chemical_formula_weight         371.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.3577(14)
_cell_length_b                   12.6655(16)
_cell_length_c                   27.035(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3889.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1037 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.8542. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32590
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                6902
_reflns_number_total             8633
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2692 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(5)
_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     507
_refine_ls_number_reflns         8633
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0501
_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)+(0.0850P)²+0.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 N0AA(H0AA), N3(H3B)
2.b Ternary CH refined with riding coordinates:
 C9(H9), C28(H28), C7(H7), C26(H26), C19(H19), C43(H43)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C35(H35A,H35B), C27(H27A,H27B), C10(H10A,H10B), C12(H12A,H12B),
 C36(H36A,H36B)
2.d Aromatic/amide H refined with riding coordinates:
 C49(H49), C48(H48), C24(H24), C18(H18), C38(H38), C2(H2), C47(H47), C30(H30),
 C39(H39), C6(H6), C17(H17), C40(H40), C42(H42), C46(H46), C34(H34), C31(H31),
 C3(H3), C14(H14), C23(H23), C5(H5), C21(H21), C33(H33), C4(H4), C16(H16),
 C22(H22), C32(H32), C15(H15), C41(H41)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_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
O2 O 1.11224(17) 0.20875(15) 0.61412(8) 0.0394(5) Uani 1 1 d . . . . .
O4 O 1.35845(18) 0.28514(16) 0.38387(9) 0.0433(5) Uani 1 1 d . . . . .
O1 O 0.8240(2) 0.21848(18) 0.55432(9) 0.0497(6) Uani 1 1 d . . . . .
H1 H 0.7815 0.1758 0.5685 0.075 Uiso 1 1 calc R U . . .
O3 O 1.0728(2) 0.26120(19) 0.44491(10) 0.0523(6) Uani 1 1 d . . . . .
H3A H 1.0282 0.2996 0.4293 0.078 Uiso 1 1 calc R U . . .
N0AA N 0.7871(2) 0.03157(19) 0.60167(9) 0.0395(6) Uani 1 1 d . . . . .
H0AA H 0.7212 0.0020 0.5944 0.047 Uiso 1 1 d R U . . .
C1AA C 0.8819(3) -0.0035(2) 0.57096(12) 0.0354(7) Uani 1 1 d . . . . .
N3 N 1.0280(2) 0.4490(2) 0.39912(10) 0.0422(6) Uani 1 1 d . . . . .
H3B H 0.9601 0.4741 0.4070 0.051 Uiso 1 1 d R U . . .
C49 C 1.3002(3) 0.4495(3) 0.47482(13) 0.0458(8) Uani 1 1 d . . . . .
H49 H 1.3559 0.4019 0.4866 0.055 Uiso 1 1 calc R U . . .
C48 C 1.3114(3) 0.5568(3) 0.48534(14) 0.0530(9) Uani 1 1 d . . . . .
H48 H 1.3758 0.5806 0.5034 0.064 Uiso 1 1 calc R U . . .
C9 C 0.9390(2) 0.2022(2) 0.65972(10) 0.0312(6) Uani 1 1 d . . . . .
H9 H 0.8630 0.2362 0.6661 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9620(3) 0.0708(2) 0.55340(11) 0.0380(6) Uani 1 1 d . . . . .
C11 C 0.9900(2) 0.23813(19) 0.60934(11) 0.0323(6) Uani 1 1 d . . . . .
C25 C 1.2382(2) 0.2506(2) 0.38835(11) 0.0336(6) Uani 1 1 d . . . . .
C37 C 1.2358(3) 0.1285(2) 0.39228(12) 0.0377(6) Uani 1 1 d . . . . .
C28 C 1.0557(3) 0.4613(2) 0.34606(12) 0.0371(7) Uani 1 1 d . . . . .
H28 H 1.0647 0.5370 0.3398 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9307(3) 0.0824(2) 0.66748(11) 0.0345(6) Uani 1 1 d . . . . .
H8A H 0.9921 0.0495 0.6479 0.041 Uiso 1 1 calc R U . . .
H8B H 0.9483 0.0679 0.7019 0.041 Uiso 1 1 calc R U . . .
C29 C 0.9535(3) 0.4234(2) 0.31436(12) 0.0401(7) Uani 1 1 d . . . . .
C7 C 0.8141(3) 0.0276(2) 0.65492(11) 0.0347(6) Uani 1 1 d . . . . .
H7 H 0.8230 -0.0470 0.6638 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9817(3) 0.3591(2) 0.60432(12) 0.0367(6) Uani 1 1 d . . . . .
C26 C 1.1837(2) 0.2887(2) 0.33914(11) 0.0332(6) Uani 1 1 d . . . . .
H26 H 1.1086 0.2532 0.3327 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9447(3) 0.1886(2) 0.56068(11) 0.0379(7) Uani 1 1 d . . . . .
H19 H 0.9884 0.2232 0.5339 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7124(3) 0.0707(2) 0.68516(12) 0.0369(6) Uani 1 1 d . . . . .
C35 C 1.2808(3) 0.2488(3) 0.30362(12) 0.0430(7) Uani 1 1 d . . . . .
H35A H 1.2705 0.1745 0.2960 0.052 Uiso 1 1 calc R U . . .
H35B H 1.2814 0.2889 0.2731 0.052 Uiso 1 1 calc R U . . .
C43 C 1.1904(3) 0.2952(2) 0.43786(11) 0.0400(7) Uani 1 1 d . . . . .
H43 H 1.2363 0.2605 0.4639 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8954(3) -0.1107(3) 0.55902(14) 0.0495(8) Uani 1 1 d . . . . .
H24 H 0.8407 -0.1599 0.5702 0.059 Uiso 1 1 calc R U . . .
C27 C 1.1725(2) 0.4087(2) 0.33214(12) 0.0355(6) Uani 1 1 d . . . . .
H27A H 1.2342 0.4421 0.3514 0.043 Uiso 1 1 calc R U . . .
H27B H 1.1880 0.4244 0.2976 0.043 Uiso 1 1 calc R U . . .
C44 C 1.2055(3) 0.4132(2) 0.44658(11) 0.0384(7) Uani 1 1 d . . . . .
C18 C 0.8851(3) 0.4160(3) 0.62028(15) 0.0521(9) Uani 1 1 d . . . . .
H18 H 0.8206 0.3805 0.6334 0.063 Uiso 1 1 calc R U . . .
C38 C 1.3303(3) 0.0769(3) 0.41391(14) 0.0514(8) Uani 1 1 d . . . . .
H38 H 1.3924 0.1164 0.4267 0.062 Uiso 1 1 calc R U . . .
C10 C 1.0348(3) 0.2469(2) 0.69405(12) 0.0416(7) Uani 1 1 d . . . . .
H10A H 1.0208 0.3209 0.7012 0.050 Uiso 1 1 calc R U . . .
H10B H 1.0381 0.2080 0.7249 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6295(3) 0.1388(3) 0.66617(14) 0.0477(8) Uani 1 1 d . . . . .
H2 H 0.6350 0.1607 0.6334 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1476(3) 0.2323(3) 0.66421(13) 0.0455(8) Uani 1 1 d . . . . .
H12A H 1.1946 0.2962 0.6651 0.055 Uiso 1 1 calc R U . . .
H12B H 1.1939 0.1747 0.6777 0.055 Uiso 1 1 calc R U . . .
C47 C 1.2289(4) 0.6272(3) 0.46940(14) 0.0561(9) Uani 1 1 d . . . . .
H47 H 1.2364 0.6984 0.4771 0.067 Uiso 1 1 calc R U . . .
C30 C 0.8661(3) 0.3575(3) 0.33143(15) 0.0495(8) Uani 1 1 d . . . . .
H30 H 0.8689 0.3332 0.3639 0.059 Uiso 1 1 calc R U . . .
C39 C 1.3343(4) -0.0332(3) 0.41693(16) 0.0624(10) Uani 1 1 d . . . . .
H39 H 1.3986 -0.0668 0.4312 0.075 Uiso 1 1 calc R U . . .
C36 C 1.3928(3) 0.2675(3) 0.33341(13) 0.0478(8) Uani 1 1 d . . . . .
H36A H 1.4442 0.2065 0.3312 0.057 Uiso 1 1 calc R U . . .
H36B H 1.4347 0.3284 0.3207 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7019(3) 0.0392(3) 0.73435(13) 0.0521(9) Uani 1 1 d . . . . .
H6 H 0.7572 -0.0068 0.7477 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8831(4) 0.5255(3) 0.61701(18) 0.0680(12) Uani 1 1 d . . . . .
H17 H 0.8178 0.5628 0.6283 0.082 Uiso 1 1 calc R U . . .
C45 C 1.1231(3) 0.4867(3) 0.43004(13) 0.0399(8) Uani 1 1 d . . . . .
C40 C 1.2423(4) -0.0909(3) 0.39864(16) 0.0629(10) Uani 1 1 d . . . . .
H40 H 1.2445 -0.1642 0.4002 0.076 Uiso 1 1 calc R U . . .
C42 C 1.1434(3) 0.0679(3) 0.37513(16) 0.0538(9) Uani 1 1 d . . . . .
H42 H 1.0778 0.1007 0.3615 0.065 Uiso 1 1 calc R U . . .
C46 C 1.1340(3) 0.5927(3) 0.44172(13) 0.0493(8) Uani 1 1 d . . . . .
H46 H 1.0775 0.6406 0.4310 0.059 Uiso 1 1 calc R U . . .
C34 C 0.9471(3) 0.4592(3) 0.26561(14) 0.0544(9) Uani 1 1 d . . . . .
H34 H 1.0053 0.5037 0.2534 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7741(3) 0.3269(3) 0.30107(18) 0.0636(11) Uani 1 1 d . . . . .
H31 H 0.7164 0.2813 0.3129 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5368(3) 0.1753(3) 0.69588(17) 0.0612(10) Uani 1 1 d . . . . .
H3 H 0.4812 0.2214 0.6829 0.073 Uiso 1 1 calc R U . . .
C14 C 1.0741(3) 0.4141(3) 0.58268(14) 0.0509(8) Uani 1 1 d . . . . .
H14 H 1.1389 0.3773 0.5707 0.061 Uiso 1 1 calc R U . . .
C23 C 0.9896(4) -0.1433(3) 0.53065(14) 0.0550(9) Uani 1 1 d . . . . .
H23 H 0.9981 -0.2142 0.5226 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6106(4) 0.0752(4) 0.76359(16) 0.0681(12) Uani 1 1 d . . . . .
H5 H 0.6048 0.0538 0.7964 0.082 Uiso 1 1 calc R U . . .
C21 C 1.0570(3) 0.0353(3) 0.52489(13) 0.0448(8) Uani 1 1 d . . . . .
H21 H 1.1116 0.0837 0.5129 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8549(4) 0.4292(4) 0.23529(17) 0.0697(12) Uani 1 1 d . . . . .
H33 H 0.8518 0.4530 0.2028 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5282(4) 0.1430(4) 0.74385(18) 0.0726(13) Uani 1 1 d . . . . .
H4 H 0.4664 0.1670 0.7634 0.087 Uiso 1 1 calc R U . . .
C16 C 0.9772(4) 0.5786(3) 0.59717(17) 0.0679(12) Uani 1 1 d . . . . .
H16 H 0.9773 0.6520 0.5962 0.082 Uiso 1 1 calc R U . . .
C22 C 1.0708(4) -0.0707(3) 0.51429(13) 0.0539(9) Uani 1 1 d . . . . .
H22 H 1.1355 -0.0932 0.4960 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7682(4) 0.3644(4) 0.25304(18) 0.0698(12) Uani 1 1 d . . . . .
H32 H 0.7053 0.3456 0.2328 0.084 Uiso 1 1 calc R U . . .
C15 C 1.0709(4) 0.5235(3) 0.57876(17) 0.0635(11) Uani 1 1 d . . . . .
H15 H 1.1327 0.5592 0.5636 0.076 Uiso 1 1 calc R U . . .
C41 C 1.1473(4) -0.0415(3) 0.37803(18) 0.0657(11) Uani 1 1 d . . . . .
H41 H 1.0849 -0.0814 0.3659 0.079 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
O2 C11 1.444(3) . ?
O2 C12 1.444(4) . ?
O4 C25 1.440(3) . ?
O4 C36 1.437(4) . ?
O1 H1 0.8200 . ?
O1 C19 1.432(4) . ?
O3 H3A 0.8200 . ?
O3 C43 1.416(4) . ?
N0AA H0AA 0.8600 . ?
N0AA C1AA 1.430(4) . ?
N0AA C7 1.473(4) . ?
C1AA C20 1.393(4) . ?
C1AA C24 1.404(4) . ?
N3 H3B 0.8601 . ?
N3 C28 1.477(4) . ?
N3 C45 1.447(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.395(5) . ?
C49 C44 1.397(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.363(6) . ?
C9 H9 0.9800 . ?
C9 C11 1.548(4) . ?
C9 C8 1.535(4) . ?
C9 C10 1.537(4) . ?
C20 C19 1.518(4) . ?
C20 C21 1.401(4) . ?
C11 C13 1.541(4) . ?
C11 C19 1.545(4) . ?
C25 C37 1.551(4) . ?
C25 C26 1.544(4) . ?
C25 C43 1.551(4) . ?
C37 C38 1.386(5) . ?
C37 C42 1.380(5) . ?
C28 H28 0.9800 . ?
C28 C29 1.520(4) . ?
C28 C27 1.531(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.533(4) . ?
C29 C30 1.376(5) . ?
C29 C34 1.396(5) . ?
C7 H7 0.9800 . ?
C7 C1 1.517(4) . ?
C13 C18 1.381(5) . ?
C13 C14 1.389(5) . ?
C26 H26 0.9800 . ?
C26 C35 1.548(4) . ?
C26 C27 1.537(4) . ?
C19 H19 0.9800 . ?
C1 C2 1.375(5) . ?
C1 C6 1.394(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.525(5) . ?
C43 H43 0.9800 . ?
C43 C44 1.523(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.379(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C44 C45 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.390(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.398(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C12 1.525(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C47 H47 0.9300 . ?
C47 C46 1.383(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.381(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(7) . ?
C45 C46 1.385(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(5) . ?
C46 H46 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.383(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.369(7) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.367(6) . ?
C22 H22 0.9300 . ?
C32 H32 0.9300 . ?
C15 H15 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O2 C12 107.3(2) . . ?
C36 O4 C25 106.9(2) . . ?
C19 O1 H1 109.5 . . ?
C43 O3 H3A 109.5 . . ?
C1AA N0AA H0AA 112.8 . . ?
C1AA N0AA C7 113.6(3) . . ?
C7 N0AA H0AA 112.9 . . ?
C20 C1AA N0AA 118.7(3) . . ?
C20 C1AA C24 120.3(3) . . ?
C24 C1AA N0AA 121.1(3) . . ?
C28 N3 H3B 113.0 . . ?
C45 N3 H3B 113.9 . . ?
C45 N3 C28 111.5(3) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C44 120.1(3) . . ?
C44 C49 H49 119.9 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C47 C48 H48 119.7 . . ?
C11 C9 H9 110.8 . . ?
C8 C9 H9 110.8 . . ?
C8 C9 C11 115.7(2) . . ?
C8 C9 C10 109.0(2) . . ?
C10 C9 H9 110.8 . . ?
C10 C9 C11 99.2(2) . . ?
C1AA C20 C19 122.4(3) . . ?
C1AA C20 C21 118.3(3) . . ?
C21 C20 C19 119.1(3) . . ?
O2 C11 C9 101.8(2) . . ?
O2 C11 C13 108.8(2) . . ?
O2 C11 C19 107.0(2) . . ?
C13 C11 C9 110.3(2) . . ?
C13 C11 C19 108.0(2) . . ?
C19 C11 C9 120.4(2) . . ?
O4 C25 C37 109.0(2) . . ?
O4 C25 C26 102.3(2) . . ?
O4 C25 C43 107.1(2) . . ?
C26 C25 C37 111.3(2) . . ?
C26 C25 C43 119.3(2) . . ?
C43 C25 C37 107.3(2) . . ?
C38 C37 C25 119.0(3) . . ?
C42 C37 C25 123.0(3) . . ?
C42 C37 C38 118.0(3) . . ?
N3 C28 H28 107.0 . . ?
N3 C28 C29 110.6(3) . . ?
N3 C28 C27 112.2(3) . . ?
C29 C28 H28 107.0 . . ?
C29 C28 C27 112.7(2) . . ?
C27 C28 H28 107.0 . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
C30 C29 C28 123.6(3) . . ?
C30 C29 C34 118.4(3) . . ?
C34 C29 C28 118.0(3) . . ?
N0AA C7 C8 112.4(2) . . ?
N0AA C7 H7 107.1 . . ?
N0AA C7 C1 110.8(2) . . ?
C8 C7 H7 107.1 . . ?
C1 C7 C8 112.0(2) . . ?
C1 C7 H7 107.1 . . ?
C18 C13 C11 122.7(3) . . ?
C18 C13 C14 118.0(3) . . ?
C14 C13 C11 119.3(3) . . ?
C25 C26 H26 111.1 . . ?
C25 C26 C35 98.5(2) . . ?
C35 C26 H26 111.1 . . ?
C27 C26 C25 116.6(2) . . ?
C27 C26 H26 111.1 . . ?
C27 C26 C35 107.8(2) . . ?
O1 C19 C20 111.6(2) . . ?
O1 C19 C11 108.3(2) . . ?
O1 C19 H19 106.1 . . ?
C20 C19 C11 117.8(2) . . ?
C20 C19 H19 106.1 . . ?
C11 C19 H19 106.1 . . ?
C2 C1 C7 123.1(3) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 C7 118.4(3) . . ?
C26 C35 H35A 111.3 . . ?
C26 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C36 C35 C26 102.5(3) . . ?
C36 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
O3 C43 C25 109.6(2) . . ?
O3 C43 H43 105.6 . . ?
O3 C43 C44 112.6(3) . . ?
C25 C43 H43 105.6 . . ?
C44 C43 C25 116.8(2) . . ?
C44 C43 H43 105.6 . . ?
C1AA C24 H24 120.0 . . ?
C23 C24 C1AA 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C26 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C49 C44 C43 119.6(3) . . ?
C45 C44 C49 118.3(3) . . ?
C45 C44 C43 122.0(3) . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C12 C10 C9 103.3(3) . . ?
C12 C10 H10A 111.1 . . ?
C12 C10 H10B 111.1 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
O2 C12 C10 106.7(2) . . ?
O2 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
C10 C12 H12A 110.4 . . ?
C10 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
O4 C36 C35 107.4(2) . . ?
O4 C36 H36A 110.2 . . ?
O4 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C44 C45 N3 117.9(3) . . ?
C46 C45 N3 121.2(3) . . ?
C46 C45 C44 120.9(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C41 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?

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
O2 C11 C13 C18 -150.9(3) . . . . ?
O2 C11 C13 C14 29.5(4) . . . . ?
O2 C11 C19 O1 -178.7(2) . . . . ?
O2 C11 C19 C20 53.6(3) . . . . ?
O4 C25 C37 C38 30.2(4) . . . . ?
O4 C25 C37 C42 -149.7(3) . . . . ?
O4 C25 C26 C35 46.9(2) . . . . ?
O4 C25 C26 C27 -68.0(3) . . . . ?
O4 C25 C43 O3 -178.4(2) . . . . ?
O4 C25 C43 C44 52.0(3) . . . . ?
O3 C43 C44 C49 134.5(3) . . . . ?
O3 C43 C44 C45 -41.0(4) . . . . ?
N0AA C1AA C20 C19 -7.2(4) . . . . ?
N0AA C1AA C20 C21 177.6(3) . . . . ?
N0AA C1AA C24 C23 -177.9(3) . . . . ?
N0AA C7 C1 C2 -22.6(4) . . . . ?
N0AA C7 C1 C6 156.8(3) . . . . ?
C1AA N0AA C7 C8 51.0(3) . . . . ?
C1AA N0AA C7 C1 177.2(2) . . . . ?
C1AA C20 C19 O1 -39.8(4) . . . . ?
C1AA C20 C19 C11 86.3(4) . . . . ?
C1AA C20 C21 C22 0.2(5) . . . . ?
C1AA C24 C23 C22 0.4(5) . . . . ?
N3 C28 C29 C30 -19.0(4) . . . . ?
N3 C28 C29 C34 159.7(3) . . . . ?
N3 C28 C27 C26 62.0(3) . . . . ?
N3 C45 C46 C47 -177.0(3) . . . . ?
C49 C48 C47 C46 -1.2(6) . . . . ?
C49 C44 C45 N3 177.5(3) . . . . ?
C49 C44 C45 C46 -0.7(5) . . . . ?
C48 C49 C44 C43 -176.5(3) . . . . ?
C48 C49 C44 C45 -0.7(5) . . . . ?
C48 C47 C46 C45 -0.3(6) . . . . ?
C9 C11 C13 C18 -40.0(4) . . . . ?
C9 C11 C13 C14 140.4(3) . . . . ?
C9 C11 C19 O1 66.0(3) . . . . ?
C9 C11 C19 C20 -61.7(4) . . . . ?
C9 C8 C7 N0AA 65.8(3) . . . . ?
C9 C8 C7 C1 -59.7(3) . . . . ?
C9 C10 C12 O2 13.8(3) . . . . ?
C20 C1AA C24 C23 1.4(5) . . . . ?
C20 C21 C22 C23 1.5(5) . . . . ?
C11 O2 C12 C10 16.2(3) . . . . ?
C11 C9 C8 C7 -94.1(3) . . . . ?
C11 C9 C10 C12 -35.7(3) . . . . ?
C11 C13 C18 C17 177.3(3) . . . . ?
C11 C13 C14 C15 -178.3(3) . . . . ?
C25 O4 C36 C35 15.0(3) . . . . ?
C25 C37 C38 C39 -177.9(3) . . . . ?
C25 C37 C42 C41 177.8(3) . . . . ?
C25 C26 C35 C36 -36.8(3) . . . . ?
C25 C26 C27 C28 -94.4(3) . . . . ?
C25 C43 C44 C49 -97.3(3) . . . . ?
C25 C43 C44 C45 87.1(4) . . . . ?
C37 C25 C26 C35 -69.4(3) . . . . ?
C37 C25 C26 C27 175.8(2) . . . . ?
C37 C25 C43 O3 -61.5(3) . . . . ?
C37 C25 C43 C44 168.9(3) . . . . ?
C37 C38 C39 C40 -0.7(6) . . . . ?
C37 C42 C41 C40 0.9(6) . . . . ?
C28 N3 C45 C44 -94.7(4) . . . . ?
C28 N3 C45 C46 83.6(4) . . . . ?
C28 C29 C30 C31 179.0(3) . . . . ?
C28 C29 C34 C33 -178.7(3) . . . . ?
C8 C9 C11 O2 -70.4(3) . . . . ?
C8 C9 C11 C13 174.2(2) . . . . ?
C8 C9 C11 C19 47.5(3) . . . . ?
C8 C9 C10 C12 85.6(3) . . . . ?
C8 C7 C1 C2 103.8(3) . . . . ?
C8 C7 C1 C6 -76.8(3) . . . . ?
C29 C28 C27 C26 -63.6(4) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C29 C34 C33 C32 0.5(6) . . . . ?
C7 N0AA C1AA C20 -92.0(3) . . . . ?
C7 N0AA C1AA C24 87.2(3) . . . . ?
C7 C1 C2 C3 179.4(3) . . . . ?
C7 C1 C6 C5 -179.5(3) . . . . ?
C13 C11 C19 O1 -61.7(3) . . . . ?
C13 C11 C19 C20 170.6(3) . . . . ?
C13 C18 C17 C16 0.8(6) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C26 C25 C37 C38 142.3(3) . . . . ?
C26 C25 C37 C42 -37.7(4) . . . . ?
C26 C25 C43 O3 66.2(3) . . . . ?
C26 C25 C43 C44 -63.4(3) . . . . ?
C26 C35 C36 O4 15.3(3) . . . . ?
C19 C20 C21 C22 -175.1(3) . . . . ?
C19 C11 C13 C18 93.4(4) . . . . ?
C19 C11 C13 C14 -86.2(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C6 C5 C4 0.3(6) . . . . ?
C35 C26 C27 C28 156.1(3) . . . . ?
C43 C25 C37 C38 -85.5(3) . . . . ?
C43 C25 C37 C42 94.6(4) . . . . ?
C43 C25 C26 C35 164.8(3) . . . . ?
C43 C25 C26 C27 49.9(3) . . . . ?
C43 C44 C45 N3 -6.8(5) . . . . ?
C43 C44 C45 C46 174.9(3) . . . . ?
C24 C1AA C20 C19 173.5(3) . . . . ?
C24 C1AA C20 C21 -1.7(4) . . . . ?
C24 C23 C22 C21 -1.8(6) . . . . ?
C27 C28 C29 C30 107.4(3) . . . . ?
C27 C28 C29 C34 -73.9(3) . . . . ?
C27 C26 C35 C36 84.7(3) . . . . ?
C44 C49 C48 C47 1.7(5) . . . . ?
C44 C45 C46 C47 1.3(5) . . . . ?
C18 C13 C14 C15 2.1(5) . . . . ?
C18 C17 C16 C15 2.7(7) . . . . ?
C38 C37 C42 C41 -2.1(6) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C10 C9 C11 O2 45.9(2) . . . . ?
C10 C9 C11 C13 -69.5(3) . . . . ?
C10 C9 C11 C19 163.9(2) . . . . ?
C10 C9 C8 C7 155.3(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C12 O2 C11 C9 -39.4(2) . . . . ?
C12 O2 C11 C13 77.1(3) . . . . ?
C12 O2 C11 C19 -166.5(2) . . . . ?
C30 C29 C34 C33 0.1(5) . . . . ?
C30 C31 C32 C33 1.8(6) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C36 O4 C25 C37 78.5(3) . . . . ?
C36 O4 C25 C26 -39.4(3) . . . . ?
C36 O4 C25 C43 -165.7(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C17 C16 C15 C14 -3.7(7) . . . . ?
C45 N3 C28 C29 -178.8(2) . . . . ?
C45 N3 C28 C27 54.4(3) . . . . ?
C42 C37 C38 C39 2.0(5) . . . . ?
C34 C29 C30 C31 0.3(5) . . . . ?
C34 C33 C32 C31 -1.5(6) . . . . ?
C14 C13 C18 C17 -3.1(6) . . . . ?
C21 C20 C19 O1 135.3(3) . . . . ?
C21 C20 C19 C11 -98.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20240413b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2349183'
loop_
_audit_author_name
_audit_author_address
'Gaosheng Yang'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Br N O5'
_chemical_formula_sum            'C34 H26 Br N O5'
_chemical_formula_weight         608.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.4122(6)
_cell_length_b                   13.8828(10)
_cell_length_c                   19.5704(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2828.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.512
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0941 before and 0.0758 after correction. The Ratio of minimum to maximum transmission is 0.7849. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3715
_reflns_number_total             4978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.054
_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)+(0.0321P)²+0.9708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00X(H00X)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015)
2.d Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br01 Br 0.51400(7) 0.70382(6) 0.79815(3) 0.0962(3) Uani 1 1 d . . . . .
O002 O 0.3816(2) 0.7985(2) 0.43948(14) 0.0421(7) Uani 1 1 d . . . . .
O003 O 0.5522(3) 0.8156(2) 0.27435(13) 0.0451(7) Uani 1 1 d . . . . .
O004 O 0.7280(4) 0.5556(2) 0.38691(18) 0.0607(10) Uani 1 1 d . . . . .
O005 O 0.6542(3) 0.7193(3) 0.20029(16) 0.0601(9) Uani 1 1 d . . . . .
N006 N 0.3807(3) 0.6957(3) 0.45908(17) 0.0396(8) Uani 1 1 d . . . . .
O007 O 0.7627(5) 0.5504(3) 0.2743(2) 0.0871(14) Uani 1 1 d . . . . .
C008 C 0.6129(3) 0.7379(3) 0.3758(2) 0.0359(10) Uani 1 1 d . . . . .
C009 C 0.3437(4) 0.7085(4) 0.3418(2) 0.0439(11) Uani 1 1 d . . . . .
C00A C 0.5173(4) 0.6741(3) 0.56083(19) 0.0381(9) Uani 1 1 d . . . . .
C00B C 0.6258(4) 0.7361(3) 0.2581(2) 0.0446(11) Uani 1 1 d . . . . .
C00C C 0.5377(4) 0.8234(3) 0.34821(19) 0.0379(10) Uani 1 1 d . . . . .
C00D C 0.7221(4) 0.5902(3) 0.3237(2) 0.0447(11) Uani 1 1 d . . . . .
C00E C 0.6569(4) 0.6860(3) 0.3230(2) 0.0364(10) Uani 1 1 d . . . . .
C00F C 0.7081(4) 0.9331(3) 0.3967(2) 0.0464(11) Uani 1 1 d . . . . .
H00F H 0.762754 0.880230 0.399494 0.056 Uiso 1 1 calc R . . . .
C00G C 0.6226(4) 0.7237(3) 0.4515(2) 0.0347(9) Uani 1 1 d . . . . .
H00A H 0.626166 0.786484 0.473261 0.042 Uiso 1 1 calc R . . . .
H00B H 0.702599 0.690846 0.461485 0.042 Uiso 1 1 calc R . . . .
C00H C 0.5108(4) 0.6657(3) 0.48362(18) 0.0374(9) Uani 1 1 d . . . . .
H00H H 0.522946 0.597738 0.471618 0.045 Uiso 1 1 calc R . . . .
C00I C 0.3934(4) 0.8035(3) 0.3659(2) 0.0416(10) Uani 1 1 d . . . . .
H00I H 0.339431 0.855638 0.348091 0.050 Uiso 1 1 calc R . . . .
C00J C 0.7508(5) 1.0228(3) 0.4177(3) 0.0542(13) Uani 1 1 d . . . . .
H00J H 0.833683 1.029600 0.434769 0.065 Uiso 1 1 calc R . . . .
C00K C 0.4887(4) 0.7700(4) 0.6624(2) 0.0531(12) Uani 1 1 d . . . . .
H00K H 0.469092 0.828511 0.683030 0.064 Uiso 1 1 calc R . . . .
C00L C 0.5071(5) 1.0029(3) 0.3656(2) 0.0501(11) Uani 1 1 d . . . . .
H00L H 0.425134 0.997115 0.347222 0.060 Uiso 1 1 calc R . . . .
C00M C 0.5538(4) 0.5973(3) 0.6018(2) 0.0503(12) Uani 1 1 d . . . . .
H00M H 0.577759 0.539590 0.581330 0.060 Uiso 1 1 calc R . . . .
C00N C 0.5203(4) 0.6907(4) 0.7017(2) 0.0538(12) Uani 1 1 d . . . . .
C00O C 0.5848(4) 0.9212(3) 0.3715(2) 0.0396(10) Uani 1 1 d . . . . .
C00P C 0.5505(5) 1.0924(4) 0.3868(3) 0.0577(13) Uani 1 1 d . . . . .
H00P H 0.497528 1.146065 0.382933 0.069 Uiso 1 1 calc R . . . .
C00Q C 0.3409(4) 0.6480(3) 0.3975(2) 0.0452(11) Uani 1 1 d . . . . .
C00R C 0.5553(4) 0.6045(4) 0.6721(3) 0.0584(14) Uani 1 1 d . . . . .
H00R H 0.579439 0.552273 0.698972 0.070 Uiso 1 1 calc R . . . .
C00S C 0.4867(4) 0.7611(3) 0.5924(2) 0.0464(10) Uani 1 1 d . . . . .
H00S H 0.464466 0.813953 0.565688 0.056 Uiso 1 1 calc R . . . .
C00T C 0.6717(5) 1.1019(4) 0.4136(3) 0.0583(13) Uani 1 1 d . . . . .
H00T H 0.700260 1.161655 0.428889 0.070 Uiso 1 1 calc R . . . .
C00U C 0.6955(5) 0.4049(3) 0.4435(3) 0.0526(12) Uani 1 1 d . . . . .
C00V C 0.5746(6) 0.3785(4) 0.4169(3) 0.0676(15) Uani 1 1 d . . . . .
H00V H 0.553624 0.393452 0.371937 0.081 Uiso 1 1 calc R . . . .
C00W C 0.3081(4) 0.6747(4) 0.2778(2) 0.0583(14) Uani 1 1 d . . . . .
H00W H 0.309712 0.714858 0.239759 0.070 Uiso 1 1 calc R . . . .
C00X C 0.7876(5) 0.4598(3) 0.3978(3) 0.0575(13) Uani 1 1 d . . . . .
H00X H 0.795384 0.426395 0.353901 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.4873(6) 0.3305(4) 0.4577(4) 0.0774(16) Uani 1 1 d . . . . .
H00Y H 0.407506 0.313774 0.439899 0.093 Uiso 1 1 calc R . . . .
C00Z C 0.3031(5) 0.5528(4) 0.3925(3) 0.0572(14) Uani 1 1 d . . . . .
H00Z H 0.301209 0.512640 0.430502 0.069 Uiso 1 1 calc R . . . .
C010 C 0.9198(5) 0.4771(4) 0.4271(3) 0.0729(16) Uani 1 1 d . . . . .
H01A H 0.970531 0.512559 0.394707 0.109 Uiso 1 1 calc GR . . . .
H01B H 0.960416 0.416432 0.436393 0.109 Uiso 1 1 calc GR . . . .
H01C H 0.912621 0.513381 0.468646 0.109 Uiso 1 1 calc GR . . . .
C011 C 0.2701(5) 0.5793(5) 0.2720(3) 0.0665(16) Uani 1 1 d . . . . .
H011 H 0.245672 0.555315 0.229601 0.080 Uiso 1 1 calc R . . . .
C012 C 0.7238(5) 0.3809(4) 0.5097(3) 0.0630(14) Uani 1 1 d . . . . .
H012 H 0.803054 0.397749 0.528093 0.076 Uiso 1 1 calc R . . . .
C013 C 0.2678(6) 0.5196(4) 0.3280(3) 0.0715(17) Uani 1 1 d . . . . .
H013 H 0.242313 0.455877 0.322778 0.086 Uiso 1 1 calc R . . . .
C014 C 0.5164(6) 0.3070(4) 0.5238(3) 0.0790(16) Uani 1 1 d . . . . .
H014 H 0.456593 0.275086 0.550895 0.095 Uiso 1 1 calc R . . . .
C015 C 0.6344(6) 0.3311(4) 0.5498(3) 0.0750(16) Uani 1 1 d . . . . .
H015 H 0.655269 0.314297 0.594456 0.090 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00N 1.897(4) . ?
O002 N006 1.479(5) . ?
O002 C00I 1.447(5) . ?
O003 C00B 1.381(5) . ?
O003 C00C 1.457(5) . ?
O004 C00D 1.329(6) . ?
O004 C00X 1.483(5) . ?
O005 C00B 1.192(5) . ?
N006 C00H 1.497(5) . ?
N006 C00Q 1.436(5) . ?
O007 C00D 1.191(5) . ?
C008 C00C 1.521(6) . ?
C008 C00E 1.341(6) . ?
C008 C00G 1.498(6) . ?
C009 C00I 1.493(7) . ?
C009 C00Q 1.376(6) . ?
C009 C00W 1.390(6) . ?
C00A C00H 1.517(5) . ?
C00A C00M 1.386(6) . ?
C00A C00S 1.393(6) . ?
C00B C00E 1.485(6) . ?
C00C C00I 1.566(6) . ?
C00C C00O 1.514(6) . ?
C00D C00E 1.493(6) . ?
C00F C00J 1.386(6) . ?
C00F C00O 1.385(6) . ?
C00G C00H 1.549(5) . ?
C00J C00T 1.375(7) . ?
C00K C00N 1.382(6) . ?
C00K C00S 1.377(6) . ?
C00L C00O 1.397(6) . ?
C00L C00P 1.386(7) . ?
C00M C00R 1.381(7) . ?
C00N C00R 1.379(7) . ?
C00P C00T 1.373(7) . ?
C00Q C00Z 1.383(7) . ?
C00U C00V 1.411(7) . ?
C00U C00X 1.516(7) . ?
C00U C012 1.370(7) . ?
C00V C00Y 1.381(8) . ?
C00W C011 1.386(8) . ?
C00X C010 1.510(7) . ?
C00Y C014 1.368(8) . ?
C00Z C013 1.392(8) . ?
C011 C013 1.374(8) . ?
C012 C015 1.400(8) . ?
C014 C015 1.372(8) . ?

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
C00I O002 N006 107.8(3) . . ?
C00B O003 C00C 110.2(3) . . ?
C00D O004 C00X 118.6(4) . . ?
O002 N006 C00H 110.3(3) . . ?
C00Q N006 O002 103.2(3) . . ?
C00Q N006 C00H 113.7(3) . . ?
C00E C008 C00C 108.7(4) . . ?
C00E C008 C00G 132.0(4) . . ?
C00G C008 C00C 119.2(4) . . ?
C00Q C009 C00I 107.3(4) . . ?
C00Q C009 C00W 120.2(5) . . ?
C00W C009 C00I 132.5(5) . . ?
C00M C00A C00H 121.9(4) . . ?
C00M C00A C00S 118.2(4) . . ?
C00S C00A C00H 119.9(3) . . ?
O003 C00B C00E 107.3(4) . . ?
O005 C00B O003 120.9(4) . . ?
O005 C00B C00E 131.8(4) . . ?
O003 C00C C008 104.0(3) . . ?
O003 C00C C00I 107.8(3) . . ?
O003 C00C C00O 109.3(3) . . ?
C008 C00C C00I 106.1(3) . . ?
C00O C00C C008 115.2(3) . . ?
C00O C00C C00I 113.7(4) . . ?
O004 C00D C00E 110.6(4) . . ?
O007 C00D O004 124.8(4) . . ?
O007 C00D C00E 124.6(4) . . ?
C008 C00E C00B 109.5(4) . . ?
C008 C00E C00D 128.8(4) . . ?
C00B C00E C00D 121.6(4) . . ?
C00O C00F C00J 120.7(4) . . ?
C008 C00G C00H 114.8(3) . . ?
N006 C00H C00A 109.8(3) . . ?
N006 C00H C00G 113.9(3) . . ?
C00A C00H C00G 109.3(3) . . ?
O002 C00I C009 104.0(3) . . ?
O002 C00I C00C 108.1(3) . . ?
C009 C00I C00C 114.7(4) . . ?
C00T C00J C00F 120.6(5) . . ?
C00S C00K C00N 119.1(4) . . ?
C00P C00L C00O 120.9(4) . . ?
C00R C00M C00A 121.6(5) . . ?
C00K C00N Br01 118.0(4) . . ?
C00R C00N Br01 120.7(3) . . ?
C00R C00N C00K 121.3(4) . . ?
C00F C00O C00C 120.9(4) . . ?
C00F C00O C00L 118.0(4) . . ?
C00L C00O C00C 121.0(4) . . ?
C00T C00P C00L 120.0(5) . . ?
C009 C00Q N006 112.1(4) . . ?
C009 C00Q C00Z 122.2(4) . . ?
C00Z C00Q N006 125.6(4) . . ?
C00N C00R C00M 118.6(4) . . ?
C00K C00S C00A 121.0(4) . . ?
C00P C00T C00J 119.7(5) . . ?
C00V C00U C00X 118.5(5) . . ?
C012 C00U C00V 118.5(5) . . ?
C012 C00U C00X 122.9(5) . . ?
C00Y C00V C00U 120.0(6) . . ?
C011 C00W C009 118.2(5) . . ?
O004 C00X C00U 105.7(4) . . ?
O004 C00X C010 107.0(4) . . ?
C010 C00X C00U 115.7(5) . . ?
C014 C00Y C00V 121.1(6) . . ?
C00Q C00Z C013 117.1(5) . . ?
C013 C011 C00W 121.1(5) . . ?
C00U C012 C015 120.5(5) . . ?
C011 C013 C00Z 121.3(5) . . ?
C00Y C014 C015 119.4(6) . . ?
C014 C015 C012 120.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20231110d_0m
_database_code_depnum_ccdc_archive 'CCDC 2309779'
loop_
_audit_author_name
_audit_author_address
'Gaosheng Yang'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 N O3'
_chemical_formula_sum            'C27 H27 N O3'
_chemical_formula_weight         413.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0943(6)
_cell_length_b                   12.4294(8)
_cell_length_c                   18.1764(13)
_cell_angle_alpha                85.359(2)
_cell_angle_beta                 80.756(2)
_cell_angle_gamma                85.323(2)
_cell_volume                     2238.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             7849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.039
_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)+(0.0610P)²+0.8506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01Q-C017 \\sim C01R-C0
 with sigma of 0.02
 O1-C017 \\sim O1A-C0
 with sigma of 0.02
 O002-C017 \\sim O002-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O005) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C017
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O002, C017, C01Q, O1, C0, C01R, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C0)=Sof(C01R)=Sof(H01m)=Sof(H01n)=Sof(H01o)=Sof(O1A)=1-FVAR(1)
 Sof(C017)=Sof(C01Q)=Sof(H01f)=Sof(H01i)=Sof(H01j)=Sof(O1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R)
6.b Secondary CH2 refined with riding coordinates:
 C00U(H00b,H00c), C011(H01p,H01q), C013(H01a,H01b), C01D(H01t,H01u), C01F(H01d,
 H01e), C01I(H01w,H01x)
6.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00E(H00E), C00K(H00K), C00Q(H00Q), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C014(H014), C015(H015), C016(H016), C018(H018), C019(H019),
 C01A(H01c), C01B(H01r), C01C(H01s), C01E(H01v), C01G(H01G), C01H(H01H),
 C01J(H01y), C01K(H01K), C01L(H01L), C01M(H01z), C01N(H01), C01O(H1)
6.d Idealised Me refined as rotating group:
 C01P(H2,H,Ha), C01Q(H01f,H01i,H01j), C01R(H01m,H01n,H01o)
;
_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
O001 O -0.08242(16) -0.07277(13) 0.18202(10) 0.0499(4) Uani 1 1 d . U . . .
O002 O 0.65982(16) 0.43633(13) 0.82035(10) 0.0501(4) Uani 1 1 d D U . . .
O003 O 0.59389(16) 0.63777(14) 0.85832(10) 0.0509(4) Uani 1 1 d . U . . .
O004 O -0.05362(17) 0.11206(14) 0.10060(10) 0.0538(4) Uani 1 1 d . U . . .
O005 O -0.29810(19) -0.03914(17) 0.23070(14) 0.0801(7) Uani 1 1 d . U . . .
N006 N 0.0540(2) 0.14886(15) 0.33235(12) 0.0489(5) Uani 1 1 d . U . . .
H006 H 0.1115 0.1851 0.3483 0.059 Uiso 1 1 calc R U . . .
N007 N 0.5334(2) 0.61483(15) 0.61656(12) 0.0495(5) Uani 1 1 d . U . . .
H007 H 0.4773 0.6453 0.5891 0.059 Uiso 1 1 calc R U . . .
C008 C 0.3948(2) 0.54447(17) 0.84901(13) 0.0399(5) Uani 1 1 d . U . . .
C009 C 0.5193(2) 0.59745(18) 0.80652(13) 0.0392(5) Uani 1 1 d . U . . .
C00A C 0.6170(2) 0.51490(17) 0.76381(13) 0.0397(5) Uani 1 1 d . U . . .
H00A H 0.6952 0.5513 0.7374 0.048 Uiso 1 1 calc R U . . .
C00B C 0.1662(2) 0.02542(18) 0.11821(13) 0.0417(5) Uani 1 1 d . U . . .
C00C C 0.5558(2) 0.45679(17) 0.70856(13) 0.0401(5) Uani 1 1 d . U . . .
C00D C -0.1072(2) 0.29557(18) 0.36796(14) 0.0450(6) Uani 1 1 d . U . . .
C00E C 0.2874(2) 0.52523(17) 0.81415(14) 0.0422(5) Uani 1 1 d . U . . .
H00E H 0.2902 0.5441 0.7634 0.051 Uiso 1 1 calc R U . . .
C00F C 0.0844(2) 0.03739(18) 0.32772(13) 0.0426(5) Uani 1 1 d . U . . .
C00G C 0.6807(2) 0.75353(18) 0.56205(13) 0.0426(5) Uani 1 1 d . U . . .
C00H C 0.5156(2) 0.50756(17) 0.64307(13) 0.0411(5) Uani 1 1 d . U . . .
C00I C 0.0393(2) -0.02733(18) 0.27812(13) 0.0415(5) Uani 1 1 d . U . . .
C00J C -0.2135(3) -0.0889(2) 0.19087(16) 0.0516(6) Uani 1 1 d . U . . .
C00K C 0.2785(2) 0.0086(2) 0.15397(15) 0.0474(6) Uani 1 1 d . U . . .
H00K H 0.2761 0.0364 0.2002 0.057 Uiso 1 1 calc R U . . .
C00L C 0.0372(2) 0.08681(18) 0.15396(13) 0.0418(5) Uani 1 1 d . U . . .
C00M C -0.0675(2) 0.20866(18) 0.31230(14) 0.0431(5) Uani 1 1 d . U . . .
H00M H -0.1393 0.1585 0.3196 0.052 Uiso 1 1 calc R U . . .
C00N C 0.6395(2) 0.68001(18) 0.63152(13) 0.0429(5) Uani 1 1 d . U . . .
H00N H 0.7174 0.6310 0.6402 0.052 Uiso 1 1 calc R U . . .
C00O C 0.4809(2) 0.70175(18) 0.75982(13) 0.0427(5) Uani 1 1 d . U . . .
H00O H 0.4027 0.6913 0.7361 0.051 Uiso 1 1 calc R U . . .
C00P C -0.0416(2) 0.01651(18) 0.21768(13) 0.0412(5) Uani 1 1 d . U . . .
H00P H -0.1219 0.0589 0.2402 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.1753(2) 0.47786(19) 0.85462(16) 0.0527(7) Uani 1 1 d . U . . .
H00Q H 0.1029 0.4667 0.8310 0.063 Uiso 1 1 calc R U . . .
C00R C 0.0640(2) 0.19938(18) 0.17622(14) 0.0450(6) Uani 1 1 d . U . . .
H00R H 0.1489 0.1956 0.1962 0.054 Uiso 1 1 calc R U . . .
C00T C 0.0828(3) -0.13741(19) 0.28115(15) 0.0510(6) Uani 1 1 d . U . . .
H00T H 0.0504 -0.1825 0.2507 0.061 Uiso 1 1 calc R U . . .
C00U C 0.5946(3) 0.74439(19) 0.70144(14) 0.0479(6) Uani 1 1 d . U . . .
H00B H 0.6725 0.7483 0.7260 0.057 Uiso 1 1 calc R U . . .
H00C H 0.5669 0.8177 0.6849 0.057 Uiso 1 1 calc R U . . .
C00V C 0.5266(3) 0.34812(19) 0.72637(16) 0.0518(6) Uani 1 1 d . U . . .
H00V H 0.5541 0.3124 0.7689 0.062 Uiso 1 1 calc R U . . .
C00W C 0.5899(3) 0.8301(2) 0.53478(15) 0.0561(7) Uani 1 1 d . U . . .
H00W H 0.5023 0.8382 0.5600 0.067 Uiso 1 1 calc R U . . .
C00X C 0.8108(3) 0.7447(2) 0.52354(14) 0.0512(6) Uani 1 1 d . U . . .
H00X H 0.8734 0.6935 0.5406 0.061 Uiso 1 1 calc R U . . .
C00Y C -0.1886(3) 0.2712(2) 0.43483(16) 0.0596(7) Uani 1 1 d . U . . .
H00Y H -0.2247 0.2040 0.4431 0.072 Uiso 1 1 calc R U . . .
C00Z C 0.3936(3) -0.0485(2) 0.12225(18) 0.0605(7) Uani 1 1 d . U . . .
H00Z H 0.4673 -0.0595 0.1475 0.073 Uiso 1 1 calc R U . . .
C010 C 0.1744(3) -0.0164(2) 0.04926(15) 0.0553(7) Uani 1 1 d . U . . .
H010 H 0.1006 -0.0066 0.0241 0.066 Uiso 1 1 calc R U . . .
C011 C -0.0492(3) 0.2532(2) 0.23038(14) 0.0515(6) Uani 1 1 d . U . . .
H01P H -0.1331 0.2481 0.2118 0.062 Uiso 1 1 calc R U . . .
H01Q H -0.0340 0.3294 0.2290 0.062 Uiso 1 1 calc R U . . .
C012 C 0.4453(3) 0.4494(2) 0.60107(15) 0.0534(6) Uani 1 1 d . U . . .
H012 H 0.4177 0.4832 0.5580 0.064 Uiso 1 1 calc R U . . .
C013 C 0.4414(3) 0.7801(2) 0.82205(16) 0.0561(7) Uani 1 1 d . U . . .
H01A H 0.4576 0.8538 0.8032 0.067 Uiso 1 1 calc R U . . .
H01B H 0.3472 0.7767 0.8433 0.067 Uiso 1 1 calc R U . . .
C014 C 0.1711(3) 0.4475(2) 0.92937(17) 0.0624(8) Uani 1 1 d . U . . .
H014 H 0.0960 0.4160 0.9563 0.075 Uiso 1 1 calc R U . . .
C015 C 0.1746(3) -0.0092(2) 0.37437(15) 0.0548(7) Uani 1 1 d . U . . .
H015 H 0.2053 0.0338 0.4068 0.066 Uiso 1 1 calc R U . . .
C016 C -0.0560(3) 0.3970(2) 0.35715(17) 0.0601(7) Uani 1 1 d . U . . .
H016 H -0.0012 0.4164 0.3127 0.072 Uiso 1 1 calc R U . . .
C017 C 0.7898(8) 0.408(2) 0.8157(14) 0.050(3) Uani 0.56(3) 1 d D U P A 1
C018 C 0.4590(3) 0.2926(2) 0.68324(17) 0.0623(8) Uani 1 1 d . U . . .
H018 H 0.4429 0.2204 0.6962 0.075 Uiso 1 1 calc R U . . .
C019 C 0.3879(3) 0.5128(2) 0.92397(15) 0.0593(7) Uani 1 1 d . U . . .
H019 H 0.4592 0.5246 0.9482 0.071 Uiso 1 1 calc R U . . .
C01A C 0.4155(3) 0.3441(2) 0.62123(17) 0.0631(8) Uani 1 1 d . U . . .
H01C H 0.3662 0.3083 0.5930 0.076 Uiso 1 1 calc R U . . .
C01B C 0.1717(3) -0.1817(2) 0.32752(16) 0.0618(7) Uani 1 1 d . U . . .
H01R H 0.1993 -0.2549 0.3276 0.074 Uiso 1 1 calc R U . . .
C01C C 0.2189(3) -0.1166(2) 0.37340(17) 0.0632(8) Uani 1 1 d . U . . .
H01S H 0.2809 -0.1451 0.4038 0.076 Uiso 1 1 calc R U . . .
C01D C 0.0789(3) 0.2614(2) 0.09948(16) 0.0600(7) Uani 1 1 d . U . . .
H01T H 0.0614 0.3387 0.1040 0.072 Uiso 1 1 calc R U . . .
H01U H 0.1682 0.2475 0.0716 0.072 Uiso 1 1 calc R U . . .
C01E C 0.4001(3) -0.0891(2) 0.05392(19) 0.0676(8) Uani 1 1 d . U . . .
H01V H 0.4778 -0.1274 0.0326 0.081 Uiso 1 1 calc R U . . .
C01F C 0.5311(3) 0.7412(2) 0.87951(17) 0.0627(8) Uani 1 1 d . U . . .
H01D H 0.5987 0.7921 0.8801 0.075 Uiso 1 1 calc R U . . .
H01E H 0.4782 0.7341 0.9290 0.075 Uiso 1 1 calc R U . . .
C01G C 0.6283(4) 0.8947(2) 0.47023(17) 0.0681(8) Uani 1 1 d . U . . .
H01G H 0.5656 0.9444 0.4518 0.082 Uiso 1 1 calc R U . . .
C01H C 0.7577(4) 0.8858(2) 0.43363(17) 0.0711(9) Uani 1 1 d . U . . .
H01H H 0.7835 0.9303 0.3909 0.085 Uiso 1 1 calc R U . . .
C01I C -0.0273(3) 0.2161(2) 0.06253(17) 0.0664(8) Uani 1 1 d . U . . .
H01W H -0.1087 0.2638 0.0672 0.080 Uiso 1 1 calc R U . . .
H01X H 0.0053 0.2085 0.0099 0.080 Uiso 1 1 calc R U . . .
C01J C 0.2906(3) -0.0727(2) 0.01701(17) 0.0669(8) Uani 1 1 d . U . . .
H01Y H 0.2945 -0.0995 -0.0297 0.080 Uiso 1 1 calc R U . . .
C01K C 0.2779(3) 0.4640(2) 0.96397(17) 0.0708(8) Uani 1 1 d . U . . .
H01K H 0.2764 0.4424 1.0143 0.085 Uiso 1 1 calc R U . . .
C01L C 0.8491(3) 0.8112(3) 0.46005(17) 0.0673(8) Uani 1 1 d . U . . .
H01L H 0.9371 0.8050 0.4353 0.081 Uiso 1 1 calc R U . . .
C01M C -0.0867(3) 0.4698(2) 0.4129(2) 0.0729(9) Uani 1 1 d . U . . .
H01Z H -0.0517 0.5375 0.4053 0.087 Uiso 1 1 calc R U . . .
C01N C -0.2182(3) 0.3440(3) 0.48981(18) 0.0741(9) Uani 1 1 d . U . . .
H01 H -0.2727 0.3253 0.5346 0.089 Uiso 1 1 calc R U . . .
C01O C -0.1669(4) 0.4435(3) 0.4780(2) 0.0768(10) Uani 1 1 d . U . . .
H1 H -0.1871 0.4930 0.5146 0.092 Uiso 1 1 calc R U . . .
C01P C -0.2374(3) -0.1771(2) 0.1445(2) 0.0758(9) Uani 1 1 d . U . . .
H2 H -0.1696 -0.2353 0.1479 0.114 Uiso 1 1 calc R U . . .
H H -0.2336 -0.1496 0.0934 0.114 Uiso 1 1 calc R U . . .
HA H -0.3245 -0.2032 0.1625 0.114 Uiso 1 1 calc R U . . .
C01Q C 0.823(2) 0.3321(14) 0.8792(10) 0.062(3) Uani 0.56(3) 1 d D U P A 1
H01F H 0.8072 0.3690 0.9245 0.093 Uiso 0.56(3) 1 calc R U P A 1
H01I H 0.9164 0.3066 0.8693 0.093 Uiso 0.56(3) 1 calc R U P A 1
H01J H 0.7681 0.2718 0.8844 0.093 Uiso 0.56(3) 1 calc R U P A 1
O1 O 0.8745(7) 0.4324(10) 0.7642(6) 0.070(3) Uani 0.56(3) 1 d D U P A 1
C0 C 0.7887(11) 0.419(3) 0.8273(17) 0.058(6) Uani 0.44(3) 1 d D U P A 2
C01R C 0.800(3) 0.332(2) 0.8896(14) 0.080(6) Uani 0.44(3) 1 d D U P A 2
H01M H 0.7196 0.3354 0.9256 0.120 Uiso 0.44(3) 1 calc R U P A 2
H01N H 0.8759 0.3434 0.9134 0.120 Uiso 0.44(3) 1 calc R U P A 2
H01O H 0.8129 0.2621 0.8695 0.120 Uiso 0.44(3) 1 calc R U P A 2
O1A O 0.8711(10) 0.4760(15) 0.7920(10) 0.078(4) Uani 0.44(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00J 1.336(3) . ?
O001 C00P 1.448(3) . ?
O002 C00A 1.452(3) . ?
O002 C017 1.321(10) . ?
O002 C0 1.326(11) . ?
O003 C009 1.439(3) . ?
O003 C01F 1.439(3) . ?
O004 C00L 1.439(3) . ?
O004 C01I 1.440(3) . ?
O005 C00J 1.194(3) . ?
N006 H006 0.8600 . ?
N006 C00F 1.401(3) . ?
N006 C00M 1.463(3) . ?
N007 H007 0.8600 . ?
N007 C00H 1.396(3) . ?
N007 C00N 1.465(3) . ?
C008 C009 1.534(3) . ?
C008 C00E 1.386(3) . ?
C008 C019 1.380(3) . ?
C009 C00A 1.532(3) . ?
C009 C00O 1.548(3) . ?
C00A H00A 0.9800 . ?
C00A C00C 1.517(3) . ?
C00B C00K 1.389(3) . ?
C00B C00L 1.531(3) . ?
C00B C010 1.383(3) . ?
C00C C00H 1.404(3) . ?
C00C C00V 1.407(3) . ?
C00D C00M 1.526(3) . ?
C00D C00Y 1.380(4) . ?
C00D C016 1.389(4) . ?
C00E H00E 0.9300 . ?
C00E C00Q 1.392(3) . ?
C00F C00I 1.406(3) . ?
C00F C015 1.403(3) . ?
C00G C00N 1.520(3) . ?
C00G C00W 1.385(3) . ?
C00G C00X 1.386(3) . ?
C00H C012 1.399(3) . ?
C00I C00P 1.513(3) . ?
C00I C00T 1.402(3) . ?
C00J C01P 1.493(4) . ?
C00K H00K 0.9300 . ?
C00K C00Z 1.380(4) . ?
C00L C00P 1.547(3) . ?
C00L C00R 1.544(3) . ?
C00M H00M 0.9800 . ?
C00M C011 1.534(3) . ?
C00N H00N 0.9800 . ?
C00N C00U 1.543(3) . ?
C00O H00O 0.9800 . ?
C00O C00U 1.530(3) . ?
C00O C013 1.535(3) . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9300 . ?
C00Q C014 1.375(4) . ?
C00R H00R 0.9800 . ?
C00R C011 1.530(3) . ?
C00R C01D 1.530(3) . ?
C00T H00T 0.9300 . ?
C00T C01B 1.381(4) . ?
C00U H00B 0.9700 . ?
C00U H00C 0.9700 . ?
C00V H00V 0.9300 . ?
C00V C018 1.376(4) . ?
C00W H00W 0.9300 . ?
C00W C01G 1.387(4) . ?
C00X H00X 0.9300 . ?
C00X C01L 1.385(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C01N 1.383(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C01E 1.368(4) . ?
C010 H010 0.9300 . ?
C010 C01J 1.386(4) . ?
C011 H01P 0.9700 . ?
C011 H01Q 0.9700 . ?
C012 H012 0.9300 . ?
C012 C01A 1.375(4) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C01F 1.515(4) . ?
C014 H014 0.9300 . ?
C014 C01K 1.369(4) . ?
C015 H015 0.9300 . ?
C015 C01C 1.374(4) . ?
C016 H016 0.9300 . ?
C016 C01M 1.394(4) . ?
C017 C01Q 1.497(10) . ?
C017 O1 1.198(12) . ?
C018 H018 0.9300 . ?
C018 C01A 1.367(4) . ?
C019 H019 0.9300 . ?
C019 C01K 1.381(4) . ?
C01A H01C 0.9300 . ?
C01B H01R 0.9300 . ?
C01B C01C 1.370(4) . ?
C01C H01S 0.9300 . ?
C01D H01T 0.9700 . ?
C01D H01U 0.9700 . ?
C01D C01I 1.520(4) . ?
C01E H01V 0.9300 . ?
C01E C01J 1.376(4) . ?
C01F H01D 0.9700 . ?
C01F H01E 0.9700 . ?
C01G H01G 0.9300 . ?
C01G C01H 1.368(4) . ?
C01H H01H 0.9300 . ?
C01H C01L 1.368(5) . ?
C01I H01W 0.9700 . ?
C01I H01X 0.9700 . ?
C01J H01Y 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01Z 0.9300 . ?
C01M C01O 1.356(5) . ?
C01N H01 0.9300 . ?
C01N C01O 1.367(5) . ?
C01O H1 0.9300 . ?
C01P H2 0.9600 . ?
C01P H 0.9600 . ?
C01P HA 0.9600 . ?
C01Q H01F 0.9600 . ?
C01Q H01I 0.9600 . ?
C01Q H01J 0.9600 . ?
C0 C01R 1.510(12) . ?
C0 O1A 1.210(15) . ?
C01R H01M 0.9600 . ?
C01R H01N 0.9600 . ?
C01R H01O 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
C00J O001 C00P 118.14(19) . . ?
C017 O002 C00A 117.7(5) . . ?
C0 O002 C00A 121.0(7) . . ?
C009 O003 C01F 108.20(18) . . ?
C00L O004 C01I 109.31(19) . . ?
C00F N006 H006 117.4 . . ?
C00F N006 C00M 125.3(2) . . ?
C00M N006 H006 117.4 . . ?
C00H N007 H007 117.2 . . ?
C00H N007 C00N 125.7(2) . . ?
C00N N007 H007 117.2 . . ?
C00E C008 C009 122.0(2) . . ?
C019 C008 C009 120.1(2) . . ?
C019 C008 C00E 117.9(2) . . ?
O003 C009 C008 110.06(18) . . ?
O003 C009 C00A 105.27(17) . . ?
O003 C009 C00O 102.31(17) . . ?
C008 C009 C00O 111.86(18) . . ?
C00A C009 C008 111.34(18) . . ?
C00A C009 C00O 115.31(19) . . ?
O002 C00A C009 105.67(18) . . ?
O002 C00A H00A 109.2 . . ?
O002 C00A C00C 109.14(18) . . ?
C009 C00A H00A 109.2 . . ?
C00C C00A C009 114.19(18) . . ?
C00C C00A H00A 109.2 . . ?
C00K C00B C00L 121.4(2) . . ?
C010 C00B C00K 117.5(2) . . ?
C010 C00B C00L 121.1(2) . . ?
C00H C00C C00A 123.77(19) . . ?
C00H C00C C00V 117.3(2) . . ?
C00V C00C C00A 118.7(2) . . ?
C00Y C00D C00M 119.6(2) . . ?
C00Y C00D C016 117.6(2) . . ?
C016 C00D C00M 122.6(2) . . ?
C008 C00E H00E 119.8 . . ?
C008 C00E C00Q 120.4(2) . . ?
C00Q C00E H00E 119.8 . . ?
N006 C00F C00I 125.8(2) . . ?
N006 C00F C015 115.0(2) . . ?
C015 C00F C00I 119.1(2) . . ?
C00W C00G C00N 121.4(2) . . ?
C00W C00G C00X 118.0(2) . . ?
C00X C00G C00N 120.6(2) . . ?
N007 C00H C00C 126.0(2) . . ?
N007 C00H C012 115.2(2) . . ?
C012 C00H C00C 118.7(2) . . ?
C00F C00I C00P 123.9(2) . . ?
C00T C00I C00F 117.2(2) . . ?
C00T C00I C00P 118.6(2) . . ?
O001 C00J C01P 110.5(2) . . ?
O005 C00J O001 123.9(2) . . ?
O005 C00J C01P 125.6(2) . . ?
C00B C00K H00K 119.4 . . ?
C00Z C00K C00B 121.3(3) . . ?
C00Z C00K H00K 119.4 . . ?
O004 C00L C00B 110.62(19) . . ?
O004 C00L C00P 104.88(18) . . ?
O004 C00L C00R 103.01(18) . . ?
C00B C00L C00P 111.43(18) . . ?
C00B C00L C00R 112.10(18) . . ?
C00R C00L C00P 114.19(19) . . ?
N006 C00M C00D 106.85(19) . . ?
N006 C00M H00M 107.8 . . ?
N006 C00M C011 112.5(2) . . ?
C00D C00M H00M 107.8 . . ?
C00D C00M C011 113.78(19) . . ?
C011 C00M H00M 107.8 . . ?
N007 C00N C00G 108.00(19) . . ?
N007 C00N H00N 108.2 . . ?
N007 C00N C00U 112.04(19) . . ?
C00G C00N H00N 108.2 . . ?
C00G C00N C00U 112.03(18) . . ?
C00U C00N H00N 108.2 . . ?
C009 C00O H00O 110.1 . . ?
C00U C00O C009 115.22(19) . . ?
C00U C00O H00O 110.1 . . ?
C00U C00O C013 110.62(19) . . ?
C013 C00O C009 100.16(19) . . ?
C013 C00O H00O 110.1 . . ?
O001 C00P C00I 109.38(18) . . ?
O001 C00P C00L 105.43(18) . . ?
O001 C00P H00P 109.2 . . ?
C00I C00P C00L 114.18(18) . . ?
C00I C00P H00P 109.2 . . ?
C00L C00P H00P 109.2 . . ?
C00E C00Q H00Q 119.8 . . ?
C014 C00Q C00E 120.4(3) . . ?
C014 C00Q H00Q 119.8 . . ?
C00L C00R H00R 110.2 . . ?
C011 C00R C00L 115.4(2) . . ?
C011 C00R H00R 110.2 . . ?
C01D C00R C00L 99.9(2) . . ?
C01D C00R H00R 110.2 . . ?
C01D C00R C011 110.7(2) . . ?
C00I C00T H00T 118.7 . . ?
C01B C00T C00I 122.7(3) . . ?
C01B C00T H00T 118.7 . . ?
C00N C00U H00B 107.9 . . ?
C00N C00U H00C 107.9 . . ?
C00O C00U C00N 117.55(19) . . ?
C00O C00U H00B 107.9 . . ?
C00O C00U H00C 107.9 . . ?
H00B C00U H00C 107.2 . . ?
C00C C00V H00V 118.8 . . ?
C018 C00V C00C 122.5(3) . . ?
C018 C00V H00V 118.8 . . ?
C00G C00W H00W 119.6 . . ?
C00G C00W C01G 120.7(3) . . ?
C01G C00W H00W 119.6 . . ?
C00G C00X H00X 119.5 . . ?
C01L C00X C00G 120.9(3) . . ?
C01L C00X H00X 119.5 . . ?
C00D C00Y H00Y 119.1 . . ?
C00D C00Y C01N 121.9(3) . . ?
C01N C00Y H00Y 119.1 . . ?
C00K C00Z H00Z 119.8 . . ?
C01E C00Z C00K 120.4(3) . . ?
C01E C00Z H00Z 119.8 . . ?
C00B C010 H010 119.4 . . ?
C00B C010 C01J 121.2(3) . . ?
C01J C010 H010 119.4 . . ?
C00M C011 H01P 107.9 . . ?
C00M C011 H01Q 107.9 . . ?
C00R C011 C00M 117.45(19) . . ?
C00R C011 H01P 107.9 . . ?
C00R C011 H01Q 107.9 . . ?
H01P C011 H01Q 107.2 . . ?
C00H C012 H012 118.8 . . ?
C01A C012 C00H 122.3(3) . . ?
C01A C012 H012 118.8 . . ?
C00O C013 H01A 110.9 . . ?
C00O C013 H01B 110.9 . . ?
H01A C013 H01B 108.9 . . ?
C01F C013 C00O 104.3(2) . . ?
C01F C013 H01A 110.9 . . ?
C01F C013 H01B 110.9 . . ?
C00Q C014 H014 120.2 . . ?
C01K C014 C00Q 119.7(2) . . ?
C01K C014 H014 120.2 . . ?
C00F C015 H015 119.1 . . ?
C01C C015 C00F 121.7(3) . . ?
C01C C015 H015 119.1 . . ?
C00D C016 H016 120.0 . . ?
C00D C016 C01M 120.1(3) . . ?
C01M C016 H016 120.0 . . ?
O002 C017 C01Q 113.2(11) . . ?
O1 C017 O002 125.6(11) . . ?
O1 C017 C01Q 121.0(11) . . ?
C00V C018 H018 120.1 . . ?
C01A C018 C00V 119.7(2) . . ?
C01A C018 H018 120.1 . . ?
C008 C019 H019 119.1 . . ?
C008 C019 C01K 121.8(3) . . ?
C01K C019 H019 119.1 . . ?
C012 C01A H01C 120.3 . . ?
C018 C01A C012 119.3(3) . . ?
C018 C01A H01C 120.3 . . ?
C00T C01B H01R 120.3 . . ?
C01C C01B C00T 119.3(2) . . ?
C01C C01B H01R 120.3 . . ?
C015 C01C H01S 120.1 . . ?
C01B C01C C015 119.8(3) . . ?
C01B C01C H01S 120.1 . . ?
C00R C01D H01T 111.2 . . ?
C00R C01D H01U 111.2 . . ?
H01T C01D H01U 109.1 . . ?
C01I C01D C00R 102.7(2) . . ?
C01I C01D H01T 111.2 . . ?
C01I C01D H01U 111.2 . . ?
C00Z C01E H01V 120.3 . . ?
C00Z C01E C01J 119.5(3) . . ?
C01J C01E H01V 120.3 . . ?
O003 C01F C013 106.8(2) . . ?
O003 C01F H01D 110.4 . . ?
O003 C01F H01E 110.4 . . ?
C013 C01F H01D 110.4 . . ?
C013 C01F H01E 110.4 . . ?
H01D C01F H01E 108.6 . . ?
C00W C01G H01G 119.8 . . ?
C01H C01G C00W 120.4(3) . . ?
C01H C01G H01G 119.8 . . ?
C01G C01H H01H 120.1 . . ?
C01G C01H C01L 119.8(3) . . ?
C01L C01H H01H 120.1 . . ?
O004 C01I C01D 106.5(2) . . ?
O004 C01I H01W 110.4 . . ?
O004 C01I H01X 110.4 . . ?
C01D C01I H01W 110.4 . . ?
C01D C01I H01X 110.4 . . ?
H01W C01I H01X 108.6 . . ?
C010 C01J H01Y 119.9 . . ?
C01E C01J C010 120.1(3) . . ?
C01E C01J H01Y 119.9 . . ?
C014 C01K C019 119.8(3) . . ?
C014 C01K H01K 120.1 . . ?
C019 C01K H01K 120.1 . . ?
C00X C01L H01L 119.9 . . ?
C01H C01L C00X 120.2(3) . . ?
C01H C01L H01L 119.9 . . ?
C016 C01M H01Z 119.5 . . ?
C01O C01M C016 121.0(3) . . ?
C01O C01M H01Z 119.5 . . ?
C00Y C01N H01 120.2 . . ?
C01O C01N C00Y 119.7(3) . . ?
C01O C01N H01 120.2 . . ?
C01M C01O C01N 119.9(3) . . ?
C01M C01O H1 120.1 . . ?
C01N C01O H1 120.1 . . ?
C00J C01P H2 109.5 . . ?
C00J C01P H 109.5 . . ?
C00J C01P HA 109.5 . . ?
H2 C01P H 109.5 . . ?
H2 C01P HA 109.5 . . ?
H C01P HA 109.5 . . ?
C017 C01Q H01F 109.5 . . ?
C017 C01Q H01I 109.5 . . ?
C017 C01Q H01J 109.5 . . ?
H01F C01Q H01I 109.5 . . ?
H01F C01Q H01J 109.5 . . ?
H01I C01Q H01J 109.5 . . ?
O002 C0 C01R 108.2(14) . . ?
O1A C0 O002 120.1(13) . . ?
O1A C0 C01R 131.2(16) . . ?
C0 C01R H01M 109.5 . . ?
C0 C01R H01N 109.5 . . ?
C0 C01R H01O 109.5 . . ?
H01M C01R H01N 109.5 . . ?
H01M C01R H01O 109.5 . . ?
H01N C01R H01O 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
O002 C00A C00C C00H -173.9(2) . . . . ?
O002 C00A C00C C00V 11.7(3) . . . . ?
O003 C009 C00A O002 56.6(2) . . . . ?
O003 C009 C00A C00C 176.60(17) . . . . ?
O003 C009 C00O C00U 76.6(2) . . . . ?
O003 C009 C00O C013 -42.1(2) . . . . ?
O004 C00L C00P O001 55.4(2) . . . . ?
O004 C00L C00P C00I 175.45(18) . . . . ?
O004 C00L C00R C011 76.8(2) . . . . ?
O004 C00L C00R C01D -41.8(2) . . . . ?
N006 C00F C00I C00P 4.8(4) . . . . ?
N006 C00F C00I C00T 178.8(2) . . . . ?
N006 C00F C015 C01C -176.8(2) . . . . ?
N006 C00M C011 C00R 21.2(3) . . . . ?
N007 C00H C012 C01A -177.7(3) . . . . ?
N007 C00N C00U C00O 23.5(3) . . . . ?
C008 C009 C00A O002 -62.6(2) . . . . ?
C008 C009 C00A C00C 57.4(2) . . . . ?
C008 C009 C00O C00U -165.67(19) . . . . ?
C008 C009 C00O C013 75.7(2) . . . . ?
C008 C00E C00Q C014 -1.4(4) . . . . ?
C008 C019 C01K C014 -1.0(5) . . . . ?
C009 O003 C01F C013 -17.0(3) . . . . ?
C009 C008 C00E C00Q -179.4(2) . . . . ?
C009 C008 C019 C01K -179.4(3) . . . . ?
C009 C00A C00C C00H 68.1(3) . . . . ?
C009 C00A C00C C00V -106.3(2) . . . . ?
C009 C00O C00U C00N 72.0(3) . . . . ?
C009 C00O C013 C01F 31.8(2) . . . . ?
C00A O002 C017 C01Q 176.7(15) . . . . ?
C00A O002 C017 O1 -9(4) . . . . ?
C00A O002 C0 C01R -179.1(17) . . . . ?
C00A O002 C0 O1A 8(5) . . . . ?
C00A C009 C00O C00U -37.1(3) . . . . ?
C00A C009 C00O C013 -155.8(2) . . . . ?
C00A C00C C00H N007 4.5(4) . . . . ?
C00A C00C C00H C012 -172.2(2) . . . . ?
C00A C00C C00V C018 173.4(2) . . . . ?
C00B C00K C00Z C01E 0.8(4) . . . . ?
C00B C00L C00P O001 -64.4(2) . . . . ?
C00B C00L C00P C00I 55.7(3) . . . . ?
C00B C00L C00R C011 -164.2(2) . . . . ?
C00B C00L C00R C01D 77.1(2) . . . . ?
C00B C010 C01J C01E 0.7(4) . . . . ?
C00C C00H C012 C01A -0.7(4) . . . . ?
C00C C00V C018 C01A -1.2(4) . . . . ?
C00D C00M C011 C00R 142.9(2) . . . . ?
C00D C00Y C01N C01O 0.6(5) . . . . ?
C00D C016 C01M C01O -0.3(5) . . . . ?
C00E C008 C009 O003 162.3(2) . . . . ?
C00E C008 C009 C00A -81.4(3) . . . . ?
C00E C008 C009 C00O 49.3(3) . . . . ?
C00E C008 C019 C01K -0.4(4) . . . . ?
C00E C00Q C014 C01K -0.1(4) . . . . ?
C00F N006 C00M C00D 143.4(2) . . . . ?
C00F N006 C00M C011 -91.0(3) . . . . ?
C00F C00I C00P O001 -174.4(2) . . . . ?
C00F C00I C00P C00L 67.8(3) . . . . ?
C00F C00I C00T C01B -3.3(4) . . . . ?
C00F C015 C01C C01B -1.9(4) . . . . ?
C00G C00N C00U C00O 145.0(2) . . . . ?
C00G C00W C01G C01H -1.8(4) . . . . ?
C00G C00X C01L C01H -1.0(4) . . . . ?
C00H N007 C00N C00G 144.7(2) . . . . ?
C00H N007 C00N C00U -91.5(3) . . . . ?
C00H C00C C00V C018 -1.4(4) . . . . ?
C00H C012 C01A C018 -1.9(4) . . . . ?
C00I C00F C015 C01C -0.7(4) . . . . ?
C00I C00T C01B C01C 0.8(4) . . . . ?
C00J O001 C00P C00I 113.4(2) . . . . ?
C00J O001 C00P C00L -123.3(2) . . . . ?
C00K C00B C00L O004 168.6(2) . . . . ?
C00K C00B C00L C00P -75.2(3) . . . . ?
C00K C00B C00L C00R 54.2(3) . . . . ?
C00K C00B C010 C01J -0.2(4) . . . . ?
C00K C00Z C01E C01J -0.2(4) . . . . ?
C00L O004 C01I C01D -4.8(3) . . . . ?
C00L C00B C00K C00Z 178.7(2) . . . . ?
C00L C00B C010 C01J -179.5(2) . . . . ?
C00L C00R C011 C00M 74.1(3) . . . . ?
C00L C00R C01D C01I 38.4(3) . . . . ?
C00M N006 C00F C00I 27.4(4) . . . . ?
C00M N006 C00F C015 -156.8(2) . . . . ?
C00M C00D C00Y C01N 174.4(3) . . . . ?
C00M C00D C016 C01M -174.4(2) . . . . ?
C00N N007 C00H C00C 26.7(4) . . . . ?
C00N N007 C00H C012 -156.6(2) . . . . ?
C00N C00G C00W C01G -178.4(2) . . . . ?
C00N C00G C00X C01L 179.8(2) . . . . ?
C00O C009 C00A O002 168.58(17) . . . . ?
C00O C009 C00A C00C -71.5(2) . . . . ?
C00O C013 C01F O003 -10.8(3) . . . . ?
C00P O001 C00J O005 -5.6(4) . . . . ?
C00P O001 C00J C01P 174.6(2) . . . . ?
C00P C00I C00T C01B 171.1(2) . . . . ?
C00P C00L C00R C011 -36.3(3) . . . . ?
C00P C00L C00R C01D -155.0(2) . . . . ?
C00Q C014 C01K C019 1.3(5) . . . . ?
C00R C00L C00P O001 167.38(18) . . . . ?
C00R C00L C00P C00I -72.5(3) . . . . ?
C00R C01D C01I O004 -22.2(3) . . . . ?
C00T C00I C00P O001 11.6(3) . . . . ?
C00T C00I C00P C00L -106.2(2) . . . . ?
C00T C01B C01C C015 1.8(4) . . . . ?
C00U C00O C013 C01F -90.2(2) . . . . ?
C00V C00C C00H N007 179.0(2) . . . . ?
C00V C00C C00H C012 2.3(3) . . . . ?
C00V C018 C01A C012 2.9(4) . . . . ?
C00W C00G C00N N007 61.5(3) . . . . ?
C00W C00G C00N C00U -62.4(3) . . . . ?
C00W C00G C00X C01L 0.5(4) . . . . ?
C00W C01G C01H C01L 1.3(5) . . . . ?
C00X C00G C00N N007 -117.7(2) . . . . ?
C00X C00G C00N C00U 118.4(2) . . . . ?
C00X C00G C00W C01G 0.9(4) . . . . ?
C00Y C00D C00M N006 -87.4(3) . . . . ?
C00Y C00D C00M C011 147.8(2) . . . . ?
C00Y C00D C016 C01M 0.4(4) . . . . ?
C00Y C01N C01O C01M -0.5(5) . . . . ?
C00Z C01E C01J C010 -0.6(5) . . . . ?
C010 C00B C00K C00Z -0.6(4) . . . . ?
C010 C00B C00L O004 -12.1(3) . . . . ?
C010 C00B C00L C00P 104.1(2) . . . . ?
C010 C00B C00L C00R -126.5(2) . . . . ?
C011 C00R C01D C01I -83.6(3) . . . . ?
C013 C00O C00U C00N -175.3(2) . . . . ?
C015 C00F C00I C00P -170.9(2) . . . . ?
C015 C00F C00I C00T 3.2(3) . . . . ?
C016 C00D C00M N006 87.3(3) . . . . ?
C016 C00D C00M C011 -37.5(3) . . . . ?
C016 C00D C00Y C01N -0.5(4) . . . . ?
C016 C01M C01O C01N 0.4(5) . . . . ?
C017 O002 C00A C009 -132.9(17) . . . . ?
C017 O002 C00A C00C 103.9(17) . . . . ?
C019 C008 C009 O003 -18.7(3) . . . . ?
C019 C008 C009 C00A 97.6(3) . . . . ?
C019 C008 C009 C00O -131.7(2) . . . . ?
C019 C008 C00E C00Q 1.6(3) . . . . ?
C01D C00R C011 C00M -173.4(2) . . . . ?
C01F O003 C009 C008 -81.5(2) . . . . ?
C01F O003 C009 C00A 158.39(19) . . . . ?
C01F O003 C009 C00O 37.5(2) . . . . ?
C01G C01H C01L C00X 0.1(5) . . . . ?
C01I O004 C00L C00B -90.3(2) . . . . ?
C01I O004 C00L C00P 149.4(2) . . . . ?
C01I O004 C00L C00R 29.6(2) . . . . ?
C0 O002 C00A C009 -121(2) . . . . ?
C0 O002 C00A C00C 116(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230322b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2309777'
loop_
_audit_author_name
_audit_author_address
'Gaosheng Yang'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         '0.061(C28 H25 N O4)'
_chemical_formula_sum            'C1.697 H1.515 N0.061 O0.242'
_chemical_formula_weight         26.637
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.838(4)
_cell_length_b                   11.101(4)
_cell_length_c                   11.425(4)
_cell_angle_alpha                97.664(5)
_cell_angle_beta                 97.936(5)
_cell_angle_gamma                110.262(4)
_cell_volume                     1137.0(7)
_cell_formula_units_Z            33
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0697 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.8468.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             464.299
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.9913
_diffrn_reflns_Laue_measured_fraction_max 0.9546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9787
_diffrn_reflns_point_group_measured_fraction_full 0.9913
_diffrn_reflns_point_group_measured_fraction_max 0.9546
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.83
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.9546
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3074
_reflns_number_total             4981
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2834
_refine_diff_density_min         -0.3145
_refine_diff_density_rms         0.0632
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             11.0983
_refine_ls_goodness_of_fit_ref   1.0833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.0833
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+0.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1543
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C7(H7), C12(H12), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C27(H27a,H27b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C14(H14), C21(H21), C3(H3), C4(H4), C18(H18), C15(H15),
 C25(H25), C17(H17), C16(H16), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O2 O 0.45045(14) 0.00934(12) 0.29322(11) 0.0477(4) Uani 1.000000 .
N1 N 0.66934(16) 0.30251(13) 0.20705(13) 0.0368(4) Uani 1.000000 .
O1 O 0.33732(16) 0.02332(14) 0.44415(13) 0.0625(4) Uani 1.000000 .
O4 O 0.56816(18) 0.27061(16) 0.61902(13) 0.0662(5) Uani 1.000000 .
O3 O 0.40239(19) 0.34762(19) 0.53565(16) 0.0831(6) Uani 1.000000 .
C6 C 0.5339(2) 0.25346(18) 0.12446(16) 0.0388(4) Uani 1.000000 .
C8 C 0.67768(19) 0.19991(17) 0.27544(15) 0.0362(4) Uani 1.000000 .
C9 C 0.66793(19) 0.25645(17) 0.40301(16) 0.0387(4) Uani 1.000000 .
H9 H 0.71458(19) 0.22047(17) 0.46347(16) 0.0464(5) Uiso 1.000000 R
C20 C 0.8204(2) 0.17494(18) 0.27333(16) 0.0401(4) Uani 1.000000 .
C1 C 0.4575(2) 0.12255(18) 0.12113(16) 0.0398(5) Uani 1.000000 .
C7 C 0.5408(2) 0.07467(17) 0.21241(16) 0.0402(5) Uani 1.000000 .
H7 H 0.5757(2) 0.01228(17) 0.16934(16) 0.0483(5) Uiso 1.000000 R
C12 C 0.5047(2) 0.22605(18) 0.40956(17) 0.0419(5) Uani 1.000000 .
H12 H 0.4620(2) 0.26018(18) 0.34519(17) 0.0503(6) Uiso 1.000000 R
C11 C 0.7147(2) 0.43061(17) 0.28879(17) 0.0414(5) Uani 1.000000 .
H11 H 0.6285(2) 0.45573(17) 0.28758(17) 0.0497(6) Uiso 1.000000 R
C13 C 0.4226(2) 0.08005(19) 0.38588(17) 0.0445(5) Uani 1.000000 .
C19 C 0.8369(2) 0.53889(18) 0.25449(19) 0.0454(5) Uani 1.000000 .
C10 C 0.7563(2) 0.40174(18) 0.41364(17) 0.0465(5) Uani 1.000000 .
H10a H 0.7297(2) 0.45390(18) 0.47495(17) 0.0558(6) Uiso 1.000000 R
H10b H 0.8615(2) 0.42050(18) 0.43408(17) 0.0558(6) Uiso 1.000000 R
C5 C 0.4766(2) 0.3222(2) 0.05164(19) 0.0513(5) Uani 1.000000 .
H5 H 0.5271(2) 0.4109(2) 0.05481(19) 0.0615(6) Uiso 1.000000 R
C2 C 0.3223(2) 0.0558(2) 0.04311(18) 0.0514(5) Uani 1.000000 .
H2 H 0.2710(2) -0.0326(2) 0.04080(18) 0.0616(6) Uiso 1.000000 R
C26 C 0.4824(2) 0.2883(2) 0.5272(2) 0.0521(5) Uani 1.000000 .
C14 C 0.8656(2) 0.5305(2) 0.1392(2) 0.0527(5) Uani 1.000000 .
H14 H 0.8102(2) 0.4559(2) 0.0811(2) 0.0633(7) Uiso 1.000000 R
C21 C 0.9173(2) 0.2290(2) 0.2015(2) 0.0619(6) Uani 1.000000 .
H21 H 0.8983(2) 0.2864(2) 0.1553(2) 0.0743(8) Uiso 1.000000 R
C3 C 0.2647(2) 0.1224(3) -0.03104(19) 0.0607(6) Uani 1.000000 .
H3 H 0.1746(2) 0.0786(3) -0.08418(19) 0.0728(7) Uiso 1.000000 R
C4 C 0.3411(2) 0.2538(3) -0.0262(2) 0.0600(6) Uani 1.000000 .
H4 H 0.3010(2) 0.2977(3) -0.0762(2) 0.0720(7) Uiso 1.000000 R
C18 C 0.9219(3) 0.6514(2) 0.3393(2) 0.0661(7) Uani 1.000000 .
H18 H 0.9034(3) 0.6598(2) 0.4171(2) 0.0793(8) Uiso 1.000000 R
C15 C 0.9758(3) 0.6321(2) 0.1092(2) 0.0699(7) Uani 1.000000 .
H15 H 0.9929(3) 0.6260(2) 0.0310(2) 0.0838(8) Uiso 1.000000 R
C25 C 0.8535(3) 0.0915(3) 0.3425(2) 0.0729(7) Uani 1.000000 .
H25 H 0.7894(3) 0.0523(3) 0.3910(2) 0.0875(9) Uiso 1.000000 R
C17 C 1.0336(3) 0.7512(2) 0.3095(3) 0.0833(8) Uani 1.000000 .
H17 H 1.0913(3) 0.8252(2) 0.3675(3) 0.0999(10) Uiso 1.000000 R
C16 C 1.0593(3) 0.7411(2) 0.1949(3) 0.0822(8) Uani 1.000000 .
H16 H 1.1339(3) 0.8087(2) 0.1749(3) 0.0987(10) Uiso 1.000000 R
C22 C 1.0421(3) 0.1999(3) 0.1968(3) 0.0830(8) Uani 1.000000 .
H22 H 1.1042(3) 0.2352(3) 0.1455(3) 0.0996(10) Uiso 1.000000 R
C27 C 0.5672(4) 0.3301(3) 0.7405(2) 0.0891(9) Uani 1.000000 .
H27a H 0.4712(4) 0.3350(3) 0.7436(2) 0.1069(11) Uiso 1.000000 R
H27b H 0.5852(4) 0.2766(3) 0.7968(2) 0.1069(11) Uiso 1.000000 R
C23 C 1.0746(3) 0.1200(3) 0.2667(3) 0.0878(9) Uani 1.000000 .
H23 H 1.1600(3) 0.1021(3) 0.2649(3) 0.1054(11) Uiso 1.000000 R
C24 C 0.9813(4) 0.0662(3) 0.3397(2) 0.0947(10) Uani 1.000000 .
H24 H 1.0037(4) 0.0120(3) 0.3882(2) 0.1137(12) Uiso 1.000000 R
C28 C 0.6826(4) 0.4626(3) 0.7749(3) 0.1100(11) Uani 1.000000 .
H28a H 0.6591(14) 0.5177(7) 0.7240(15) 0.1651(16) Uiso 1.000000 GR
H28b H 0.6875(19) 0.4984(10) 0.8574(7) 0.1651(16) Uiso 1.000000 GR
H28c H 0.7764(6) 0.4581(4) 0.766(2) 0.1651(16) Uiso 1.000000 GR


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 C7 1.458(2) . ?
O2 C13 1.349(2) . ?
N1 C6 1.405(2) . ?
N1 C8 1.483(2) . ?
N1 C11 1.478(2) . ?
O1 C13 1.202(2) . ?
O4 C26 1.333(3) . ?
O4 C27 1.458(3) . ?
O3 C26 1.193(3) . ?
C6 C1 1.378(3) . ?
C6 C5 1.389(3) . ?
C8 C9 1.537(2) . ?
C8 C20 1.525(3) . ?
C8 C7 1.560(2) . ?
C9 H9 0.9800 . ?
C9 C12 1.537(2) . ?
C9 C10 1.523(2) . ?
C20 C21 1.376(3) . ?
C20 C25 1.386(3) . ?
C1 C7 1.501(3) . ?
C1 C2 1.388(3) . ?
C7 H7 0.9800 . ?
C12 H12 0.9800 . ?
C12 C13 1.506(3) . ?
C12 C26 1.508(3) . ?
C11 H11 0.9800 . ?
C11 C19 1.516(3) . ?
C11 C10 1.535(3) . ?
C19 C14 1.382(3) . ?
C19 C18 1.389(3) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.392(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.365(4) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.357(4) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.474(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(4) . ?
C24 H24 0.9300 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 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
C13 O2 C7 120.37(14) . . ?
C8 N1 C6 108.71(14) . . ?
C11 N1 C6 119.85(14) . . ?
C11 N1 C8 110.92(13) . . ?
C27 O4 C26 117.86(19) . . ?
C1 C6 N1 112.02(16) . . ?
C5 C6 N1 127.03(17) . . ?
C5 C6 C1 120.95(18) . . ?
C9 C8 N1 102.93(13) . . ?
C20 C8 N1 112.02(14) . . ?
C20 C8 C9 112.18(15) . . ?
C7 C8 N1 105.22(14) . . ?
C7 C8 C9 113.45(13) . . ?
C7 C8 C20 110.62(14) . . ?
H9 C9 C8 110.82(9) . . ?
C12 C9 C8 109.08(14) . . ?
C12 C9 H9 110.82(10) . . ?
C10 C9 C8 101.68(13) . . ?
C10 C9 H9 110.82(10) . . ?
C10 C9 C12 113.27(15) . . ?
C21 C20 C8 122.45(17) . . ?
C25 C20 C8 119.82(17) . . ?
C25 C20 C21 117.69(19) . . ?
C7 C1 C6 109.85(16) . . ?
C2 C1 C6 120.57(18) . . ?
C2 C1 C7 129.56(17) . . ?
C8 C7 O2 114.93(14) . . ?
C1 C7 O2 112.93(14) . . ?
C1 C7 C8 103.61(14) . . ?
H7 C7 O2 108.37(9) . . ?
H7 C7 C8 108.37(9) . . ?
H7 C7 C1 108.37(9) . . ?
H12 C12 C9 107.70(10) . . ?
C13 C12 C9 109.69(15) . . ?
C13 C12 H12 107.70(10) . . ?
C26 C12 C9 113.74(16) . . ?
C26 C12 H12 107.70(12) . . ?
C26 C12 C13 110.09(15) . . ?
H11 C11 N1 108.42(9) . . ?
C19 C11 N1 113.57(15) . . ?
C19 C11 H11 108.42(10) . . ?
C10 C11 N1 103.67(14) . . ?
C10 C11 H11 108.42(11) . . ?
C10 C11 C19 114.09(16) . . ?
O1 C13 O2 118.59(18) . . ?
C12 C13 O2 116.52(15) . . ?
C12 C13 O1 124.88(19) . . ?
C14 C19 C11 121.82(18) . . ?
C18 C19 C11 119.99(19) . . ?
C18 C19 C14 118.18(19) . . ?
C11 C10 C9 104.87(15) . . ?
H10a C10 C9 110.77(10) . . ?
H10a C10 C11 110.77(11) . . ?
H10b C10 C9 110.77(10) . . ?
H10b C10 C11 110.77(10) . . ?
H10b C10 H10a 108.8 . . ?
H5 C5 C6 121.12(12) . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 H5 121.12(13) . . ?
H2 C2 C1 120.42(12) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.42(13) . . ?
O3 C26 O4 125.6(2) . . ?
C12 C26 O4 109.93(18) . . ?
C12 C26 O3 124.5(2) . . ?
H14 C14 C19 119.59(11) . . ?
C15 C14 C19 120.8(2) . . ?
C15 C14 H14 119.59(15) . . ?
H21 C21 C20 119.31(12) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.31(16) . . ?
H3 C3 C2 120.03(13) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.03(13) . . ?
C3 C4 C5 121.6(2) . . ?
H4 C4 C5 119.19(13) . . ?
H4 C4 C3 119.19(13) . . ?
H18 C18 C19 119.64(13) . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.64(17) . . ?
H15 C15 C14 120.07(15) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.07(15) . . ?
H25 C25 C20 119.79(13) . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.79(16) . . ?
H17 C17 C18 119.98(17) . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 119.98(15) . . ?
C17 C16 C15 120.4(2) . . ?
H16 C16 C15 119.81(15) . . ?
H16 C16 C17 119.81(15) . . ?
H22 C22 C21 119.86(16) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.86(16) . . ?
H27a C27 O4 109.72(14) . . ?
H27b C27 O4 109.72(14) . . ?
H27b C27 H27a 108.2 . . ?
C28 C27 O4 109.8(2) . . ?
C28 C27 H27a 109.72(17) . . ?
C28 C27 H27b 109.72(18) . . ?
H23 C23 C22 120.23(16) . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.23(16) . . ?
C23 C24 C25 120.7(2) . . ?
H24 C24 C25 119.67(16) . . ?
H24 C24 C23 119.67(16) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 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
O2 C7 C8 N1 -129.62(15) . . . . ?
O2 C7 C8 C9 -17.86(17) . . . . ?
O2 C7 C8 C20 109.22(15) . . . . ?
O2 C7 C1 C6 127.15(15) . . . . ?
O2 C7 C1 C2 -51.1(2) . . . . ?
O2 C13 C12 C9 -44.41(17) . . . . ?
O2 C13 C12 C26 -170.30(18) . . . . ?
N1 C6 C1 C7 2.79(16) . . . . ?
N1 C6 C1 C2 -178.75(15) . . . . ?
N1 C6 C5 C4 178.6(2) . . . . ?
N1 C8 C9 C12 82.87(14) . . . . ?
N1 C8 C9 C10 -37.02(14) . . . . ?
N1 C8 C20 C21 -8.6(2) . . . . ?
N1 C8 C20 C25 173.63(17) . . . . ?
N1 C8 C7 C1 -5.94(14) . . . . ?
N1 C11 C19 C14 21.06(19) . . . . ?
N1 C11 C19 C18 -160.18(17) . . . . ?
N1 C11 C10 C9 -25.32(14) . . . . ?
O1 C13 C12 C9 134.4(2) . . . . ?
O1 C13 C12 C26 8.5(2) . . . . ?
O4 C26 C12 C9 -45.79(18) . . . . ?
O4 C26 C12 C13 77.77(17) . . . . ?
O3 C26 C12 C9 132.3(2) . . . . ?
O3 C26 C12 C13 -104.1(2) . . . . ?
C6 C1 C7 C8 2.17(15) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C6 C5 C4 C3 0.5(2) . . . . ?
C8 C9 C12 C13 61.88(15) . . . . ?
C8 C9 C12 C26 -174.35(15) . . . . ?
C8 C9 C10 C11 38.77(15) . . . . ?
C8 C20 C21 C22 -176.8(2) . . . . ?
C8 C20 C25 C24 178.8(2) . . . . ?
C8 C7 C1 C2 -176.11(14) . . . . ?
C9 C10 C11 C19 -149.34(14) . . . . ?
C20 C21 C22 C23 -2.3(3) . . . . ?
C20 C25 C24 C23 -1.8(3) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C11 C19 C14 C15 178.6(2) . . . . ?
C11 C19 C18 C17 -179.9(2) . . . . ?
C19 C14 C15 C16 1.1(3) . . . . ?
C19 C18 C17 C16 1.5(3) . . . . ?
C5 C4 C3 C2 0.4(2) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C18 C17 C16 C15 -0.5(3) . . . . ?
C25 C24 C23 C22 0.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
