# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2057123'
loop_
_audit_author_name
_audit_author_address
'Xia Yu'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'1-[4-(methyl oleanolate)-4-oxobutyl]pyridinium bromide'
_chemical_name_common            C4-MOP
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H64 Br N O5'
_chemical_formula_weight         730.84

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

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

_cell_length_a                   7.4108(2)
_cell_length_b                   12.5694(3)
_cell_length_c                   41.6512(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3879.78(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    11640
_cell_measurement_theta_min      2.7900
_cell_measurement_theta_max      28.6190

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.61372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29588
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.540
_diffrn_reflns_theta_max         29.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9538
_reflns_number_gt                7902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    0.973

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.6244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9538
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.00655(4) 0.22394(2) 0.72251(2) 0.03896(9) Uani 1 1 d . . . . .
O5 O 0.3544(3) 0.2647(2) 0.67956(6) 0.0540(6) Uani 1 1 d . . . . .
H5A H 0.2616 0.2625 0.6903 0.081 Uiso 1 1 calc R U . . .
C41 C 0.3326(5) 0.2033(3) 0.65190(9) 0.0632(11) Uani 1 1 d . . . . .
H41A H 0.4067 0.1408 0.6534 0.095 Uiso 1 1 calc R U . . .
H41B H 0.3677 0.2441 0.6335 0.095 Uiso 1 1 calc R U . . .
H41C H 0.2084 0.1826 0.6498 0.095 Uiso 1 1 calc R U . . .
O1 O 1.1021(3) 0.55179(17) 0.61626(4) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.8437(2) 0.45904(14) 0.61322(4) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.1684(3) 0.50492(17) 0.36440(6) 0.0540(6) Uani 1 1 d . . . . .
O4 O 0.4246(3) 0.41489(15) 0.36769(5) 0.0373(5) Uani 1 1 d . . . . .
N1 N 0.6324(3) 0.50391(17) 0.73150(5) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.6030(4) 0.5844(2) 0.75212(6) 0.0286(6) Uani 1 1 d . . . . .
H1 H 0.6935 0.6341 0.7559 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4404(4) 0.5934(2) 0.76753(7) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.4202 0.6490 0.7818 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3078(4) 0.5199(2) 0.76176(7) 0.0356(7) Uani 1 1 d . . . . .
H3 H 0.1968 0.5256 0.7720 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3392(4) 0.4382(3) 0.74080(7) 0.0380(7) Uani 1 1 d . . . . .
H4 H 0.2502 0.3878 0.7368 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5039(4) 0.4313(2) 0.72567(6) 0.0318(5) Uani 1 1 d . . . . .
H5 H 0.5262 0.3761 0.7113 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8118(3) 0.4922(2) 0.71572(6) 0.0270(6) Uani 1 1 d . . . . .
H6A H 0.8622 0.4233 0.7211 0.032 Uiso 1 1 calc R U . . .
H6B H 0.8928 0.5465 0.7239 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7992(3) 0.5021(2) 0.67961(6) 0.0284(6) Uani 1 1 d . . . . .
H7A H 0.7673 0.5745 0.6739 0.034 Uiso 1 1 calc R U . . .
H7B H 0.7053 0.4552 0.6716 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9796(4) 0.4727(2) 0.66416(6) 0.0263(5) Uani 1 1 d . . . . .
H8A H 1.0757 0.5105 0.6751 0.032 Uiso 1 1 calc R U . . .
H8B H 1.0005 0.3971 0.6669 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9864(4) 0.49917(19) 0.62882(6) 0.0245(5) Uani 1 1 d . . . . .
C10 C 0.8239(3) 0.4879(2) 0.57929(6) 0.0230(5) Uani 1 1 d . . . . .
H10 H 0.8716 0.5600 0.5764 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9322(3) 0.4134(2) 0.55860(6) 0.0276(6) Uani 1 1 d . . . . .
H11A H 0.8904 0.3410 0.5617 0.033 Uiso 1 1 calc R U . . .
H11B H 1.0584 0.4167 0.5647 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9120(3) 0.4447(2) 0.52326(6) 0.0255(6) Uani 1 1 d . . . . .
H12A H 0.9802 0.3952 0.5102 0.031 Uiso 1 1 calc R U . . .
H12B H 0.9629 0.5150 0.5201 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7133(3) 0.4451(2) 0.51183(6) 0.0209(5) Uani 1 1 d . . . . .
C14 C 0.6016(3) 0.5149(2) 0.53543(6) 0.0208(5) Uani 1 1 d . . . . .
H14 H 0.6518 0.5866 0.5330 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6197(3) 0.4902(2) 0.57203(6) 0.0232(5) Uani 1 1 d . . . . .
C16 C 0.5265(4) 0.3873(2) 0.58281(6) 0.0326(6) Uani 1 1 d . . . . .
H16A H 0.5885 0.3273 0.5738 0.049 Uiso 1 1 calc R U . . .
H16B H 0.4035 0.3875 0.5756 0.049 Uiso 1 1 calc R U . . .
H16C H 0.5293 0.3827 0.6058 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5381(4) 0.5830(2) 0.59108(6) 0.0318(7) Uani 1 1 d . . . . .
H17A H 0.5741 0.5778 0.6132 0.048 Uiso 1 1 calc R U . . .
H17B H 0.4089 0.5802 0.5897 0.048 Uiso 1 1 calc R U . . .
H17C H 0.5802 0.6492 0.5823 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4070(3) 0.5246(2) 0.52373(6) 0.0249(6) Uani 1 1 d . . . . .
H18A H 0.3365 0.5636 0.5394 0.030 Uiso 1 1 calc R U . . .
H18B H 0.3548 0.4543 0.5215 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3997(3) 0.5824(2) 0.49146(6) 0.0229(5) Uani 1 1 d . . . . .
H19A H 0.4392 0.6552 0.4946 0.028 Uiso 1 1 calc R U . . .
H19B H 0.2754 0.5844 0.4842 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5165(3) 0.53101(17) 0.46497(5) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.7077(3) 0.5039(2) 0.47866(6) 0.0204(5) Uani 1 1 d . . . . .
H21 H 0.7634 0.5732 0.4828 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6489(4) 0.3277(2) 0.51005(6) 0.0293(6) Uani 1 1 d . . . . .
H22A H 0.6808 0.2982 0.4896 0.044 Uiso 1 1 calc R U . . .
H22B H 0.5203 0.3249 0.5127 0.044 Uiso 1 1 calc R U . . .
H22C H 0.7058 0.2872 0.5268 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8274(4) 0.4528(2) 0.45298(6) 0.0304(6) Uani 1 1 d . . . . .
H23A H 0.9524 0.4687 0.4579 0.036 Uiso 1 1 calc R U . . .
H23B H 0.8126 0.3762 0.4541 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7894(3) 0.4882(2) 0.41940(6) 0.0255(6) Uani 1 1 d . . . . .
H24 H 0.8617 0.4599 0.4033 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6619(3) 0.55642(19) 0.41048(6) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.5439(3) 0.61146(19) 0.43567(6) 0.0195(5) Uani 1 1 d . . . . .
C27 C 0.4213(4) 0.4292(2) 0.45308(6) 0.0271(6) Uani 1 1 d . . . . .
H27A H 0.3816 0.3882 0.4712 0.041 Uiso 1 1 calc R U . . .
H27B H 0.5040 0.3877 0.4405 0.041 Uiso 1 1 calc R U . . .
H27C H 0.3191 0.4483 0.4402 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6427(3) 0.7147(2) 0.44574(6) 0.0253(5) Uani 1 1 d . . . . .
H28A H 0.5875 0.7431 0.4647 0.038 Uiso 1 1 calc R U . . .
H28B H 0.6348 0.7660 0.4287 0.038 Uiso 1 1 calc R U . . .
H28C H 0.7672 0.6991 0.4500 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3577(3) 0.6459(2) 0.42225(6) 0.0253(6) Uani 1 1 d . . . . .
H29A H 0.2761 0.5857 0.4233 0.030 Uiso 1 1 calc R U . . .
H29B H 0.3091 0.7015 0.4359 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3625(3) 0.6868(2) 0.38765(6) 0.0240(5) Uani 1 1 d . . . . .
H30A H 0.4320 0.7521 0.3868 0.029 Uiso 1 1 calc R U . . .
H30B H 0.2406 0.7027 0.3806 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4466(3) 0.6046(2) 0.36489(6) 0.0218(5) Uani 1 1 d . . . . .
C32 C 0.6441(3) 0.5839(2) 0.37500(6) 0.0203(5) Uani 1 1 d . . . . .
H32 H 0.6854 0.5216 0.3629 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7691(3) 0.6770(2) 0.36574(6) 0.0223(5) Uani 1 1 d . . . . .
H33A H 0.7365 0.7387 0.3785 0.027 Uiso 1 1 calc R U . . .
H33B H 0.8922 0.6581 0.3712 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7618(3) 0.7075(2) 0.33008(6) 0.0264(6) Uani 1 1 d . . . . .
C35 C 0.5646(3) 0.7327(2) 0.32165(6) 0.0288(6) Uani 1 1 d . . . . .
H35A H 0.5269 0.7954 0.3334 0.035 Uiso 1 1 calc R U . . .
H35B H 0.5564 0.7488 0.2989 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4376(3) 0.6419(2) 0.32939(6) 0.0276(6) Uani 1 1 d . . . . .
H36A H 0.4660 0.5821 0.3156 0.033 Uiso 1 1 calc R U . . .
H36B H 0.3151 0.6640 0.3246 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3299(4) 0.5044(2) 0.36593(6) 0.0276(6) Uani 1 1 d . . . . .
C38 C 0.3217(5) 0.3173(2) 0.36791(9) 0.0499(9) Uani 1 1 d . . . . .
H38A H 0.2693 0.3061 0.3471 0.075 Uiso 1 1 calc R U . . .
H38B H 0.2277 0.3222 0.3837 0.075 Uiso 1 1 calc R U . . .
H38C H 0.3998 0.2588 0.3731 0.075 Uiso 1 1 calc R U . . .
C39 C 0.8350(4) 0.6177(2) 0.30873(7) 0.0372(7) Uani 1 1 d . . . . .
H39A H 0.9573 0.6021 0.3147 0.056 Uiso 1 1 calc R U . . .
H39B H 0.8313 0.6397 0.2867 0.056 Uiso 1 1 calc R U . . .
H39C H 0.7621 0.5553 0.3115 0.056 Uiso 1 1 calc R U . . .
C40 C 0.8781(4) 0.8067(2) 0.32465(7) 0.0354(7) Uani 1 1 d . . . . .
H40A H 0.8385 0.8626 0.3387 0.053 Uiso 1 1 calc R U . . .
H40B H 0.8665 0.8295 0.3027 0.053 Uiso 1 1 calc R U . . .
H40C H 1.0020 0.7901 0.3291 0.053 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
O5 C41 1.396(4) . ?
O5 H5A 0.8200 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O1 C9 1.203(3) . ?
O2 C9 1.340(3) . ?
O2 C10 1.466(3) . ?
O3 C37 1.198(3) . ?
O4 C37 1.329(3) . ?
O4 C38 1.444(3) . ?
N1 C5 1.341(3) . ?
N1 C1 1.345(3) . ?
N1 C6 1.490(3) . ?
C1 C2 1.370(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.512(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.529(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.505(4) . ?
C10 C15 1.544(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.531(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.547(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C22 1.553(4) . ?
C13 C14 1.556(3) . ?
C13 C21 1.568(3) . ?
C14 C18 1.527(3) . ?
C14 C15 1.561(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.534(4) . ?
C15 C17 1.535(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.544(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C27 1.543(3) . ?
C20 C21 1.565(3) . ?
C20 C26 1.598(3) . ?
C21 C23 1.531(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.494(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.329(3) . ?
C24 H24 0.9300 . ?
C25 C32 1.523(3) . ?
C25 C26 1.531(3) . ?
C26 C28 1.548(3) . ?
C26 C29 1.551(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.530(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.534(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C37 1.528(4) . ?
C31 C32 1.545(3) . ?
C31 C36 1.553(4) . ?
C32 C33 1.541(3) . ?
C32 H32 0.9800 . ?
C33 C34 1.535(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C40 1.532(4) . ?
C34 C35 1.535(4) . ?
C34 C39 1.536(4) . ?
C35 C36 1.514(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C41 O5 H5A 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C9 O2 C10 116.93(19) . . ?
C37 O4 C38 116.1(2) . . ?
C5 N1 C1 120.8(2) . . ?
C5 N1 C6 119.1(2) . . ?
C1 N1 C6 120.0(2) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.2(2) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N1 C6 C7 112.1(2) . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 110.2(2) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 112.7(2) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 O2 124.0(2) . . ?
O1 C9 C8 124.7(2) . . ?
O2 C9 C8 111.3(2) . . ?
O2 C10 C11 110.1(2) . . ?
O2 C10 C15 106.94(19) . . ?
C11 C10 C15 115.0(2) . . ?
O2 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C15 C10 H10 108.2 . . ?
C10 C11 C12 109.8(2) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C13 113.0(2) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C22 107.7(2) . . ?
C12 C13 C14 108.3(2) . . ?
C22 C13 C14 113.8(2) . . ?
C12 C13 C21 107.32(19) . . ?
C22 C13 C21 113.4(2) . . ?
C14 C13 C21 106.08(19) . . ?
C18 C14 C13 110.2(2) . . ?
C18 C14 C15 114.1(2) . . ?
C13 C14 C15 117.3(2) . . ?
C18 C14 H14 104.5 . . ?
C13 C14 H14 104.5 . . ?
C15 C14 H14 104.5 . . ?
C16 C15 C17 108.2(2) . . ?
C16 C15 C10 111.6(2) . . ?
C17 C15 C10 107.4(2) . . ?
C16 C15 C14 114.5(2) . . ?
C17 C15 C14 108.7(2) . . ?
C10 C15 C14 106.22(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 110.6(2) . . ?
C14 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 114.2(2) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C27 C20 C19 108.6(2) . . ?
C27 C20 C21 110.50(19) . . ?
C19 C20 C21 109.77(18) . . ?
C27 C20 C26 109.77(18) . . ?
C19 C20 C26 110.63(18) . . ?
C21 C20 C26 107.53(18) . . ?
C23 C21 C20 111.2(2) . . ?
C23 C21 C13 113.77(19) . . ?
C20 C21 C13 116.60(18) . . ?
C23 C21 H21 104.6 . . ?
C20 C21 H21 104.6 . . ?
C13 C21 H21 104.6 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 114.9(2) . . ?
C24 C23 H23A 108.6 . . ?
C21 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C21 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 126.0(2) . . ?
C25 C24 H24 117.0 . . ?
C23 C24 H24 117.0 . . ?
C24 C25 C32 118.6(2) . . ?
C24 C25 C26 120.4(2) . . ?
C32 C25 C26 120.9(2) . . ?
C25 C26 C28 107.12(19) . . ?
C25 C26 C29 112.79(19) . . ?
C28 C26 C29 106.5(2) . . ?
C25 C26 C20 108.06(18) . . ?
C28 C26 C20 112.57(19) . . ?
C29 C26 C20 109.83(18) . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C26 114.4(2) . . ?
C30 C29 H29A 108.7 . . ?
C26 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C26 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 111.4(2) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C37 C31 C30 107.9(2) . . ?
C37 C31 C32 113.0(2) . . ?
C30 C31 C32 109.3(2) . . ?
C37 C31 C36 104.5(2) . . ?
C30 C31 C36 111.6(2) . . ?
C32 C31 C36 110.56(19) . . ?
C25 C32 C33 111.28(19) . . ?
C25 C32 C31 112.6(2) . . ?
C33 C32 C31 111.9(2) . . ?
C25 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C31 C32 H32 106.9 . . ?
C34 C33 C32 114.2(2) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C40 C34 C33 109.0(2) . . ?
C40 C34 C35 109.5(2) . . ?
C33 C34 C35 107.8(2) . . ?
C40 C34 C39 108.3(2) . . ?
C33 C34 C39 111.4(2) . . ?
C35 C34 C39 110.8(2) . . ?
C36 C35 C34 112.8(2) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C31 113.8(2) . . ?
C35 C36 H36A 108.8 . . ?
C31 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C31 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O3 C37 O4 122.4(3) . . ?
O3 C37 C31 124.0(3) . . ?
O4 C37 C31 113.6(2) . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C5 N1 C1 C2 -0.1(4) . . . . ?
C6 N1 C1 C2 -177.8(2) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
C6 N1 C5 C4 177.7(2) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C5 N1 C6 C7 64.3(3) . . . . ?
C1 N1 C6 C7 -117.9(3) . . . . ?
N1 C6 C7 C8 -171.3(2) . . . . ?
C6 C7 C8 C9 -170.0(2) . . . . ?
C10 O2 C9 O1 -4.2(4) . . . . ?
C10 O2 C9 C8 174.0(2) . . . . ?
C7 C8 C9 O1 126.8(3) . . . . ?
C7 C8 C9 O2 -51.4(3) . . . . ?
C9 O2 C10 C11 85.6(3) . . . . ?
C9 O2 C10 C15 -148.9(2) . . . . ?
O2 C10 C11 C12 -179.6(2) . . . . ?
C15 C10 C11 C12 59.5(3) . . . . ?
C10 C11 C12 C13 -57.5(3) . . . . ?
C11 C12 C13 C22 -71.0(3) . . . . ?
C11 C12 C13 C14 52.4(3) . . . . ?
C11 C12 C13 C21 166.6(2) . . . . ?
C12 C13 C14 C18 175.7(2) . . . . ?
C22 C13 C14 C18 -64.6(3) . . . . ?
C21 C13 C14 C18 60.8(2) . . . . ?
C12 C13 C14 C15 -51.4(3) . . . . ?
C22 C13 C14 C15 68.3(3) . . . . ?
C21 C13 C14 C15 -166.3(2) . . . . ?
O2 C10 C15 C16 -51.5(3) . . . . ?
C11 C10 C15 C16 71.1(3) . . . . ?
O2 C10 C15 C17 66.9(3) . . . . ?
C11 C10 C15 C17 -170.4(2) . . . . ?
O2 C10 C15 C14 -176.92(19) . . . . ?
C11 C10 C15 C14 -54.3(3) . . . . ?
C18 C14 C15 C16 58.6(3) . . . . ?
C13 C14 C15 C16 -72.6(3) . . . . ?
C18 C14 C15 C17 -62.5(3) . . . . ?
C13 C14 C15 C17 166.3(2) . . . . ?
C18 C14 C15 C10 -177.8(2) . . . . ?
C13 C14 C15 C10 51.0(3) . . . . ?
C13 C14 C18 C19 -63.6(3) . . . . ?
C15 C14 C18 C19 161.9(2) . . . . ?
C14 C18 C19 C20 55.8(3) . . . . ?
C18 C19 C20 C27 74.8(3) . . . . ?
C18 C19 C20 C21 -46.1(3) . . . . ?
C18 C19 C20 C26 -164.6(2) . . . . ?
C27 C20 C21 C23 60.2(3) . . . . ?
C19 C20 C21 C23 -180.0(2) . . . . ?
C26 C20 C21 C23 -59.5(3) . . . . ?
C27 C20 C21 C13 -72.4(3) . . . . ?
C19 C20 C21 C13 47.4(3) . . . . ?
C26 C20 C21 C13 167.82(19) . . . . ?
C12 C13 C21 C23 58.4(3) . . . . ?
C22 C13 C21 C23 -60.4(3) . . . . ?
C14 C13 C21 C23 174.0(2) . . . . ?
C12 C13 C21 C20 -170.1(2) . . . . ?
C22 C13 C21 C20 71.0(3) . . . . ?
C14 C13 C21 C20 -54.6(3) . . . . ?
C20 C21 C23 C24 30.6(3) . . . . ?
C13 C21 C23 C24 164.7(2) . . . . ?
C21 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C32 179.5(2) . . . . ?
C23 C24 C25 C26 3.4(4) . . . . ?
C24 C25 C26 C28 88.6(3) . . . . ?
C32 C25 C26 C28 -87.4(2) . . . . ?
C24 C25 C26 C29 -154.5(2) . . . . ?
C32 C25 C26 C29 29.5(3) . . . . ?
C24 C25 C26 C20 -32.9(3) . . . . ?
C32 C25 C26 C20 151.1(2) . . . . ?
C27 C20 C26 C25 -60.7(2) . . . . ?
C19 C20 C26 C25 179.45(19) . . . . ?
C21 C20 C26 C25 59.6(2) . . . . ?
C27 C20 C26 C28 -178.75(19) . . . . ?
C19 C20 C26 C28 61.4(2) . . . . ?
C21 C20 C26 C28 -58.5(2) . . . . ?
C27 C20 C26 C29 62.7(2) . . . . ?
C19 C20 C26 C29 -57.1(3) . . . . ?
C21 C20 C26 C29 -177.01(19) . . . . ?
C25 C26 C29 C30 -37.4(3) . . . . ?
C28 C26 C29 C30 79.8(3) . . . . ?
C20 C26 C29 C30 -158.0(2) . . . . ?
C26 C29 C30 C31 55.7(3) . . . . ?
C29 C30 C31 C37 61.1(3) . . . . ?
C29 C30 C31 C32 -62.1(3) . . . . ?
C29 C30 C31 C36 175.4(2) . . . . ?
C24 C25 C32 C33 -87.1(3) . . . . ?
C26 C25 C32 C33 89.0(3) . . . . ?
C24 C25 C32 C31 146.3(2) . . . . ?
C26 C25 C32 C31 -37.7(3) . . . . ?
C37 C31 C32 C25 -68.2(3) . . . . ?
C30 C31 C32 C25 51.9(3) . . . . ?
C36 C31 C32 C25 175.0(2) . . . . ?
C37 C31 C32 C33 165.5(2) . . . . ?
C30 C31 C32 C33 -74.4(2) . . . . ?
C36 C31 C32 C33 48.8(3) . . . . ?
C25 C32 C33 C34 178.6(2) . . . . ?
C31 C32 C33 C34 -54.4(3) . . . . ?
C32 C33 C34 C40 174.9(2) . . . . ?
C32 C33 C34 C35 56.1(3) . . . . ?
C32 C33 C34 C39 -65.6(3) . . . . ?
C40 C34 C35 C36 -174.5(2) . . . . ?
C33 C34 C35 C36 -56.0(3) . . . . ?
C39 C34 C35 C36 66.1(3) . . . . ?
C34 C35 C36 C31 55.5(3) . . . . ?
C37 C31 C36 C35 -172.3(2) . . . . ?
C30 C31 C36 C35 71.4(3) . . . . ?
C32 C31 C36 C35 -50.4(3) . . . . ?
C38 O4 C37 O3 -0.4(4) . . . . ?
C38 O4 C37 C31 -178.5(3) . . . . ?
C30 C31 C37 O3 46.0(4) . . . . ?
C32 C31 C37 O3 166.8(3) . . . . ?
C36 C31 C37 O3 -72.9(3) . . . . ?
C30 C31 C37 O4 -136.1(2) . . . . ?
C32 C31 C37 O4 -15.2(3) . . . . ?
C36 C31 C37 O4 105.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A Br1 0.82 2.45 3.258(2) 170.4 .

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.046

