# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_z_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28xz7f
_database_code_depnum_ccdc_archive 'CCDC 2113215'
loop_
_audit_author_name
_audit_author_address
'Palmatine hydrochloride ferulic acid'
;Linyi University  
China
;
_audit_update_record             
;
2025-07-17 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H60 Cl2 N2 O15'
_chemical_formula_weight         1023.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2190(9)
_cell_length_b                   14.2559(13)
_cell_length_c                   18.0089(14)
_cell_angle_alpha                103.156(2)
_cell_angle_beta                 98.473(2)
_cell_angle_gamma                90.140(2)
_cell_volume                     2772.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4215
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.00

_exptl_crystal_description       Bloc
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37297
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_full        25.106
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9673
_reflns_number_gt                5195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0802P)²+2.4081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9673
_refine_ls_number_parameters     640
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.20039(9) 0.59914(8) 0.89269(6) 0.0560(3) Uani 1 1 d . . . . .
Cl02 Cl 0.97431(11) 0.88255(10) 0.87317(7) 0.0825(4) Uani 1 1 d . . . . .
O003 O 0.7343(2) 0.6786(2) 1.22961(15) 0.0527(7) Uani 1 1 d . . . . .
O4 O 0.7448(3) 0.8763(2) 1.09899(15) 0.0607(8) Uani 1 1 d . . . . .
O005 O 0.8556(3) 0.1940(2) 0.77924(16) 0.0654(8) Uani 1 1 d . . . . .
O006 O 0.4301(2) 0.5341(2) 0.66886(15) 0.0630(8) Uani 1 1 d . . . . .
O007 O 0.5302(2) 0.7122(2) 1.29076(16) 0.0638(8) Uani 1 1 d . . . . .
O008 O 0.9683(3) 0.3605(2) 0.86283(15) 0.0627(8) Uani 1 1 d . . . . .
H00A H 0.932351 0.318991 0.876843 0.094 Uiso 1 1 calc R U . . .
O009 O 0.6351(2) 0.5511(2) 0.62598(15) 0.0597(8) Uani 1 1 d . . . . .
C1 C 0.7226(3) 0.5950(2) 0.9929(2) 0.0359(5) Uani 1 1 d . U . . .
O00C O 0.9662(3) 0.3742(2) 0.37819(16) 0.0699(9) Uani 1 1 d . . . . .
H00F H 0.949722 0.355263 0.331217 0.105 Uiso 1 1 calc R U . . .
O1 O 0.4412(2) 0.7460(2) 0.54011(16) 0.0632(8) Uani 1 1 d . . . . .
N00E N 0.4515(3) 0.7958(2) 0.77583(18) 0.0409(8) Uani 1 1 d . . . . .
O3 O 0.5401(3) 0.9088(2) 1.14568(16) 0.0693(9) Uani 1 1 d . . . . .
O2 O 0.6459(3) 0.7585(3) 0.47976(17) 0.0790(10) Uani 1 1 d . . . . .
C00J C 0.6170(3) 0.5947(2) 0.9417(2) 0.0374(5) Uani 1 1 d . U . . .
C00K C 0.7261(3) 0.6184(2) 1.0682(2) 0.0385(6) Uani 1 1 d . U . . .
H00B H 0.799572 0.618806 1.099903 0.046 Uiso 1 1 calc R U . . .
C00L C 0.6221(3) 0.6427(3) 1.1019(2) 0.0396(9) Uani 1 1 d . . . . .
C00M C 0.6600(3) 0.8317(3) 0.7980(2) 0.0420(9) Uani 1 1 d . . . . .
H00C H 0.731807 0.848748 0.831673 0.050 Uiso 1 1 calc R U . . .
O00N O 0.8495(4) 0.2488(3) 0.37508(19) 0.1067(14) Uani 1 1 d . . . . .
C00O C 0.6255(3) 0.5775(3) 0.8593(2) 0.0490(6) Uani 1 1 d . U . . .
C00P C 0.8960(3) 0.2563(3) 0.7394(2) 0.0467(10) Uani 1 1 d . . . . .
C00Q C 0.6541(3) 0.8462(3) 0.9646(2) 0.0436(9) Uani 1 1 d . . . . .
H00D H 0.728223 0.834052 0.947748 0.052 Uiso 1 1 calc R U . . .
C00R C 0.5491(3) 0.8409(3) 0.9103(2) 0.0416(9) Uani 1 1 d . . . . .
C00S C 0.5565(3) 0.8222(3) 0.8278(2) 0.0391(9) Uani 1 1 d . . . . .
C00T C 0.9518(3) 0.3413(3) 0.7846(2) 0.0460(10) Uani 1 1 d . . . . .
C00U C 0.6255(3) 0.6706(3) 1.1825(2) 0.0436(9) Uani 1 1 d . . . . .
C00V C 0.5125(3) 0.6138(2) 0.9720(2) 0.0381(6) Uani 1 1 d . U . . .
H00E H 0.440345 0.611529 0.938614 0.046 Uiso 1 1 calc R U . . .
C00W C 0.9235(3) 0.3078(3) 0.6237(2) 0.0458(10) Uani 1 1 d . . . . .
C00X C 0.5102(3) 0.6367(3) 1.0517(2) 0.0394(9) Uani 1 1 d . . . . .
C00Y C 0.5520(3) 0.7893(3) 0.6678(2) 0.0436(9) Uani 1 1 d . . . . .
N1 N 0.7367(3) 0.5856(2) 0.83480(19) 0.0524(5) Uani 1 1 d . U . . .
C010 C 0.6617(3) 0.8168(3) 0.7186(2) 0.0436(9) Uani 1 1 d . . . . .
C011 C 0.5203(3) 0.5585(3) 0.8036(2) 0.0441(10) Uani 1 1 d . . . . .
H01A H 0.446021 0.551356 0.819164 0.053 Uiso 1 1 calc R U . . .
C012 C 0.8803(3) 0.2398(3) 0.6595(2) 0.0506(10) Uani 1 1 d . . . . .
H01B H 0.840910 0.183318 0.629618 0.061 Uiso 1 1 calc R U . . .
C013 C 0.9964(4) 0.4073(3) 0.7493(2) 0.0508(10) Uani 1 1 d . . . . .
H01C H 1.036092 0.463592 0.779242 0.061 Uiso 1 1 calc R U . . .
C014 C 0.8346(3) 0.5630(3) 0.9612(2) 0.0404(6) Uani 1 1 d . U . . .
H01D H 0.831610 0.493311 0.944131 0.048 Uiso 1 1 calc R U . . .
H01E H 0.903794 0.581872 1.001289 0.048 Uiso 1 1 calc R U . . .
C015 C 0.5266(3) 0.5505(3) 0.7269(2) 0.0466(10) Uani 1 1 d . . . . .
C016 C 0.7417(4) 0.5767(3) 0.7563(2) 0.0510(6) Uani 1 1 d . U . . .
H01F H 0.815772 0.582256 0.740007 0.061 Uiso 1 1 calc R U . . .
C017 C 0.6482(4) 0.8692(3) 1.0421(2) 0.0477(10) Uani 1 1 d . . . . .
C018 C 0.4039(3) 0.6544(3) 1.0846(2) 0.0464(10) Uani 1 1 d . . . . .
H01G H 0.329891 0.650201 1.052821 0.056 Uiso 1 1 calc R U . . .
C019 C 0.8481(3) 0.6071(3) 0.8949(2) 0.0518(7) Uani 1 1 d . U . . .
H01H H 0.917719 0.581581 0.872000 0.062 Uiso 1 1 calc R U . . .
H01I H 0.861080 0.676351 0.913215 0.062 Uiso 1 1 calc R U . . .
C01A C 0.6390(3) 0.5599(3) 0.7034(2) 0.0459(10) Uani 1 1 d . . . . .
C01B C 0.9827(4) 0.3904(3) 0.6701(2) 0.0503(10) Uani 1 1 d . . . . .
H01J H 1.013809 0.435586 0.647385 0.060 Uiso 1 1 calc R U . . .
C01C C 0.9138(4) 0.3165(3) 0.4116(2) 0.0549(11) Uani 1 1 d . . . . .
C01D C 0.4483(4) 0.7805(3) 0.7002(2) 0.0488(10) Uani 1 1 d . . . . .
H01K H 0.375081 0.763466 0.668000 0.059 Uiso 1 1 calc R U . . .
C01E C 0.9381(3) 0.3444(3) 0.4960(2) 0.0520(11) Uani 1 1 d . . . . .
H01L H 0.979095 0.402778 0.519544 0.062 Uiso 1 1 calc R U . . .
C01F C 0.4389(3) 0.8592(3) 0.9361(2) 0.0463(10) Uani 1 1 d . . . . .
C01G C 0.7670(4) 0.8275(3) 0.6868(2) 0.0539(11) Uani 1 1 d . . . . .
H01M H 0.839819 0.846247 0.719143 0.065 Uiso 1 1 calc R U . . .
C01H C 0.4340(4) 0.8819(3) 1.0150(2) 0.0507(11) Uani 1 1 d . . . . .
H01N H 0.360063 0.893442 1.032228 0.061 Uiso 1 1 calc R U . . .
C01I C 0.5368(4) 0.8874(3) 1.0677(2) 0.0503(10) Uani 1 1 d . . . . .
C01J C 0.4085(3) 0.6776(3) 1.1624(2) 0.0486(10) Uani 1 1 d . . . . .
H01O H 0.337012 0.687420 1.182949 0.058 Uiso 1 1 calc R U . . .
C01K C 0.5493(4) 0.7706(3) 0.5869(2) 0.0541(11) Uani 1 1 d . . . . .
C01L C 0.5193(4) 0.6873(3) 1.2130(2) 0.0478(10) Uani 1 1 d . . . . .
C01M C 0.9040(4) 0.2899(3) 0.5398(2) 0.0530(11) Uani 1 1 d . . . . .
H01P H 0.862211 0.232619 0.513794 0.064 Uiso 1 1 calc R U . . .
C01N C 0.3382(3) 0.7788(3) 0.8060(2) 0.0534(11) Uani 1 1 d . . . . .
H01Q H 0.338867 0.715980 0.818222 0.064 Uiso 1 1 calc R U . . .
H01R H 0.269151 0.779872 0.766911 0.064 Uiso 1 1 calc R U . . .
C01O C 0.6537(4) 0.7795(3) 0.5580(2) 0.0581(12) Uani 1 1 d . . . . .
C01P C 0.3281(4) 0.8558(3) 0.8774(2) 0.0562(11) Uani 1 1 d . . . . .
H01S H 0.319010 0.917884 0.864080 0.067 Uiso 1 1 calc R U . . .
H01T H 0.257400 0.842081 0.898827 0.067 Uiso 1 1 calc R U . . .
C01Q C 0.7625(4) 0.8105(3) 0.6087(2) 0.0618(12) Uani 1 1 d . . . . .
H01U H 0.832121 0.819333 0.588369 0.074 Uiso 1 1 calc R U . . .
C01R C 0.7805(4) 0.7756(3) 1.2577(3) 0.0650(13) Uani 1 1 d . . . . .
H01V H 0.856581 0.776403 1.290185 0.097 Uiso 1 1 calc R U . . .
H01W H 0.791336 0.802784 1.214876 0.097 Uiso 1 1 calc R U . . .
H01X H 0.724620 0.812890 1.286751 0.097 Uiso 1 1 calc R U . . .
C01S C 0.8611(4) 0.8654(4) 1.0771(3) 0.0697(13) Uani 1 1 d . . . . .
H01Y H 0.920576 0.871973 1.122304 0.105 Uiso 1 1 calc R U . . .
H01Z H 0.865208 0.802764 1.043894 0.105 Uiso 1 1 calc R U . . .
H02A H 0.876473 0.914025 1.050184 0.105 Uiso 1 1 calc R U . . .
C01T C 0.3158(4) 0.5123(4) 0.6870(3) 0.0664(13) Uani 1 1 d . . . . .
H02B H 0.256597 0.502518 0.641437 0.100 Uiso 1 1 calc R U . . .
H02C H 0.320098 0.454695 0.706326 0.100 Uiso 1 1 calc R U . . .
H02D H 0.293452 0.564778 0.725609 0.100 Uiso 1 1 calc R U . . .
C01U C 0.4239(4) 0.6455(4) 0.5039(3) 0.0797(15) Uani 1 1 d . . . . .
H02E H 0.346230 0.634202 0.472204 0.120 Uiso 1 1 calc R U . . .
H02F H 0.485607 0.626105 0.472434 0.120 Uiso 1 1 calc R U . . .
H02G H 0.428287 0.608795 0.542714 0.120 Uiso 1 1 calc R U . . .
C01V C 0.7481(4) 0.5560(4) 0.5989(3) 0.0688(13) Uani 1 1 d . . . . .
H02H H 0.734308 0.548998 0.543951 0.103 Uiso 1 1 calc R U . . .
H02I H 0.788486 0.617058 0.623169 0.103 Uiso 1 1 calc R U . . .
H02J H 0.797398 0.505032 0.611243 0.103 Uiso 1 1 calc R U . . .
C01W C 0.8411(5) 0.0950(3) 0.7427(3) 0.0774(15) Uani 1 1 d . . . . .
H02K H 0.812604 0.060242 0.776874 0.116 Uiso 1 1 calc R U . . .
H02L H 0.783578 0.086585 0.696382 0.116 Uiso 1 1 calc R U . . .
H02M H 0.917096 0.070802 0.730013 0.116 Uiso 1 1 calc R U . . .
C01X C 0.4239(4) 0.7292(4) 1.3253(3) 0.0805(16) Uani 1 1 d . . . . .
H02N H 0.445209 0.746176 1.380439 0.121 Uiso 1 1 calc R U . . .
H02O H 0.381904 0.780983 1.308386 0.121 Uiso 1 1 calc R U . . .
H02P H 0.372703 0.671889 1.310461 0.121 Uiso 1 1 calc R U . . .
C01Y C 0.4286(5) 0.9245(4) 1.1750(3) 0.0802(15) Uani 1 1 d . . . . .
H02Q H 0.443659 0.938810 1.230317 0.120 Uiso 1 1 calc R U . . .
H02R H 0.389943 0.977592 1.158113 0.120 Uiso 1 1 calc R U . . .
H02S H 0.377216 0.867491 1.156164 0.120 Uiso 1 1 calc R U . . .
C01Z C 0.7532(5) 0.7490(5) 0.4467(3) 0.0960(19) Uani 1 1 d . . . . .
H02T H 0.733556 0.734236 0.391517 0.144 Uiso 1 1 calc R U . . .
H02U H 0.800411 0.808334 0.463865 0.144 Uiso 1 1 calc R U . . .
H02V H 0.798689 0.697958 0.462382 0.144 Uiso 1 1 calc R U . . .
O05 O 0.1389(3) 0.9260(2) 0.03814(18) 0.0755(9) Uani 1 1 d . . . . .
H05C H 0.107064 0.974249 0.064088 0.113 Uiso 1 1 d R U . . .
H05D H 0.105974 0.906198 -0.008522 0.113 Uiso 1 1 d R U . . .
O06 O 0.1112(3) 0.7301(2) 1.04145(17) 0.0793(10) Uani 1 1 d . . . . .
H06C H 0.113111 0.692673 0.997577 0.119 Uiso 1 1 d R U . . .
H06D H 0.113731 0.791233 1.049576 0.119 Uiso 1 1 d R U . . .
O07 O 0.0423(3) 0.6816(2) 0.77030(15) 0.0679(9) Uani 1 1 d . . . . .
H07C H 0.080314 0.652745 0.802392 0.102 Uiso 1 1 d R U . . .
H07D H 0.030324 0.741005 0.787303 0.102 Uiso 1 1 d 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
O003 C00U 1.369(4) . ?
O003 C01R 1.428(5) . ?
O4 C017 1.363(5) . ?
O4 C01S 1.417(5) . ?
O005 C00P 1.376(5) . ?
O005 C01W 1.413(5) . ?
O006 C015 1.368(4) . ?
O006 C01T 1.421(5) . ?
O007 C01L 1.352(5) . ?
O007 C01X 1.422(5) . ?
O008 C00T 1.358(4) . ?
O009 C01A 1.365(4) . ?
O009 C01V 1.431(5) . ?
C1 C00K 1.316(5) . ?
C1 C00J 1.390(5) . ?
C1 C014 1.485(5) . ?
O00C C01C 1.308(5) . ?
O1 C01K 1.367(5) . ?
O1 C01U 1.432(5) . ?
N00E C01D 1.324(5) . ?
N00E C00S 1.384(5) . ?
N00E C01N 1.494(5) . ?
O3 C01I 1.362(5) . ?
O3 C01Y 1.426(5) . ?
O2 C01O 1.361(5) . ?
O2 C01Z 1.414(5) . ?
C00J C00V 1.368(5) . ?
C00J C00O 1.465(5) . ?
C00K C00L 1.402(5) . ?
C00L C00U 1.409(5) . ?
C00L C00X 1.425(5) . ?
C00M C00S 1.367(5) . ?
C00M C010 1.399(5) . ?
O00N C01C 1.205(5) . ?
C00O N1 1.396(5) . ?
C00O C011 1.413(5) . ?
C00P C00T 1.385(5) . ?
C00P C012 1.388(5) . ?
C00Q C017 1.372(5) . ?
C00Q C00R 1.405(5) . ?
C00R C01F 1.388(5) . ?
C00R C00S 1.465(5) . ?
C00T C013 1.379(5) . ?
C00U C01L 1.382(5) . ?
C00V C00X 1.401(5) . ?
C00W C01B 1.383(5) . ?
C00W C012 1.402(5) . ?
C00W C01M 1.456(5) . ?
C00X C018 1.407(5) . ?
C00Y C01D 1.394(5) . ?
C00Y C01K 1.415(5) . ?
C00Y C010 1.417(5) . ?
N1 C016 1.400(5) . ?
N1 C019 1.508(5) . ?
C010 C01G 1.410(5) . ?
C011 C015 1.373(5) . ?
C013 C01B 1.376(5) . ?
C014 C019 1.497(5) . ?
C015 C01A 1.404(5) . ?
C016 C01A 1.365(5) . ?
C017 C01I 1.399(5) . ?
C018 C01J 1.357(5) . ?
C01C C01E 1.464(6) . ?
C01E C01M 1.319(5) . ?
C01F C01H 1.394(5) . ?
C01F C01P 1.501(5) . ?
C01G C01Q 1.366(5) . ?
C01H C01I 1.370(6) . ?
C01J C01L 1.415(5) . ?
C01K C01O 1.367(6) . ?
C01N C01P 1.506(6) . ?
C01O C01Q 1.415(6) . ?

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
C00U O003 C01R 113.5(3) . . ?
C017 O4 C01S 118.0(3) . . ?
C00P O005 C01W 118.4(3) . . ?
C015 O006 C01T 118.1(3) . . ?
C01L O007 C01X 118.6(3) . . ?
C01A O009 C01V 116.9(3) . . ?
C00K C1 C00J 122.6(3) . . ?
C00K C1 C014 118.8(3) . . ?
C00J C1 C014 118.6(3) . . ?
C01K O1 C01U 114.6(3) . . ?
C01D N00E C00S 122.8(3) . . ?
C01D N00E C01N 118.5(3) . . ?
C00S N00E C01N 118.7(3) . . ?
C01I O3 C01Y 118.0(4) . . ?
C01O O2 C01Z 119.0(4) . . ?
C00V C00J C1 117.6(3) . . ?
C00V C00J C00O 124.4(3) . . ?
C1 C00J C00O 118.0(3) . . ?
C1 C00K C00L 121.8(3) . . ?
C00K C00L C00U 122.2(3) . . ?
C00K C00L C00X 117.6(3) . . ?
C00U C00L C00X 120.2(3) . . ?
C00S C00M C010 122.4(4) . . ?
N1 C00O C011 118.9(4) . . ?
N1 C00O C00J 120.6(3) . . ?
C011 C00O C00J 120.4(3) . . ?
O005 C00P C00T 115.5(3) . . ?
O005 C00P C012 124.2(4) . . ?
C00T C00P C012 120.3(4) . . ?
C017 C00Q C00R 120.6(4) . . ?
C01F C00R C00Q 119.3(3) . . ?
C01F C00R C00S 120.2(3) . . ?
C00Q C00R C00S 120.5(3) . . ?
C00M C00S N00E 117.2(3) . . ?
C00M C00S C00R 124.4(3) . . ?
N00E C00S C00R 118.3(3) . . ?
O008 C00T C013 118.6(4) . . ?
O008 C00T C00P 122.1(4) . . ?
C013 C00T C00P 119.2(4) . . ?
O003 C00U C01L 120.9(3) . . ?
O003 C00U C00L 119.2(3) . . ?
C01L C00U C00L 119.9(3) . . ?
C00J C00V C00X 122.3(3) . . ?
C01B C00W C012 118.1(4) . . ?
C01B C00W C01M 122.4(4) . . ?
C012 C00W C01M 119.5(4) . . ?
C00V C00X C018 123.6(3) . . ?
C00V C00X C00L 118.0(3) . . ?
C018 C00X C00L 118.4(3) . . ?
C01D C00Y C01K 121.7(4) . . ?
C01D C00Y C010 117.7(4) . . ?
C01K C00Y C010 120.6(4) . . ?
C00O N1 C016 119.7(3) . . ?
C00O N1 C019 118.4(3) . . ?
C016 N1 C019 121.9(3) . . ?
C00M C010 C01G 123.3(4) . . ?
C00M C010 C00Y 118.3(3) . . ?
C01G C010 C00Y 118.4(4) . . ?
C015 C011 C00O 120.8(4) . . ?
C00P C012 C00W 120.4(4) . . ?
C01B C013 C00T 120.6(4) . . ?
C1 C014 C019 110.3(3) . . ?
O006 C015 C011 125.3(4) . . ?
O006 C015 C01A 115.2(3) . . ?
C011 C015 C01A 119.5(4) . . ?
C01A C016 N1 120.7(4) . . ?
O4 C017 C00Q 124.9(4) . . ?
O4 C017 C01I 115.2(4) . . ?
C00Q C017 C01I 119.9(4) . . ?
C01J C018 C00X 120.5(4) . . ?
C014 C019 N1 110.4(3) . . ?
C016 C01A O009 124.8(4) . . ?
C016 C01A C015 120.4(4) . . ?
O009 C01A C015 114.8(3) . . ?
C013 C01B C00W 121.4(4) . . ?
O00N C01C O00C 122.0(4) . . ?
O00N C01C C01E 124.4(4) . . ?
O00C C01C C01E 113.6(4) . . ?
N00E C01D C00Y 121.6(4) . . ?
C01M C01E C01C 122.5(4) . . ?
C00R C01F C01H 119.6(4) . . ?
C00R C01F C01P 118.5(4) . . ?
C01H C01F C01P 121.9(4) . . ?
C01Q C01G C010 120.2(4) . . ?
C01I C01H C01F 120.9(4) . . ?
O3 C01I C01H 124.7(4) . . ?
O3 C01I C017 115.6(4) . . ?
C01H C01I C017 119.8(4) . . ?
C018 C01J C01L 121.7(4) . . ?
O1 C01K C01O 122.0(4) . . ?
O1 C01K C00Y 118.5(4) . . ?
C01O C01K C00Y 119.4(4) . . ?
O007 C01L C00U 116.2(3) . . ?
O007 C01L C01J 124.6(3) . . ?
C00U C01L C01J 119.2(4) . . ?
C01E C01M C00W 128.4(4) . . ?
N00E C01N C01P 109.9(3) . . ?
O2 C01O C01K 116.7(4) . . ?
O2 C01O C01Q 123.2(4) . . ?
C01K C01O C01Q 120.1(4) . . ?
C01F C01P C01N 109.9(3) . . ?
C01G C01Q C01O 121.2(4) . . ?

_refine_diff_density_max         1.033
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 2473564'
loop_
_audit_author_name
_audit_author_address
'Palmatine hydrochloride vanillic acid'
;Linyi University  
China
;
_audit_update_record             
;
2025-07-17 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 Cl N O7.50'
_chemical_formula_weight         498.94

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8962(8)
_cell_length_b                   15.0725(11)
_cell_length_c                   15.0474(11)
_cell_angle_alpha                104.598(2)
_cell_angle_beta                 92.940(2)
_cell_angle_gamma                93.154(2)
_cell_volume                     2382.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      22.13

_exptl_crystal_description       Bloc
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31580
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.067
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8343
_reflns_number_gt                3417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0841P)²+2.9520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0069(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8343
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2312
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl -0.01467(15) -0.33233(12) 0.88233(12) 0.0690(6) Uani 1 1 d . . . . .
Cl1 Cl 0.17303(17) 0.60767(15) 0.58700(15) 0.1002(8) Uani 1 1 d . . . . .
O4 O 0.2617(3) 0.5858(2) 0.0618(3) 0.0522(11) Uani 1 1 d . . . . .
O6 O 0.5292(4) -0.0173(3) 0.1030(3) 0.0552(11) Uani 1 1 d . . . . .
O03 O 0.4700(3) 0.6756(3) 0.1046(3) 0.0545(11) Uani 1 1 d . . . . .
O1 O 0.2921(4) 0.7078(3) 0.3619(3) 0.0589(11) Uani 1 1 d . . . . .
O3 O 0.5904(4) 0.1098(3) 0.4068(3) 0.0632(12) Uani 1 1 d . . . . .
O2 O 0.3821(4) 0.0201(3) 0.3780(3) 0.0668(13) Uani 1 1 d . . . . .
O01 O 0.5038(4) 0.8094(3) 0.3650(3) 0.0650(12) Uani 1 1 d . . . . .
N4 N 0.5353(4) 0.2593(3) 0.1132(3) 0.0425(12) Uani 1 1 d . . . . .
O5 O 0.3139(4) -0.1177(3) 0.0934(3) 0.0675(12) Uani 1 1 d . . . . .
O8 O 0.1326(5) -0.2357(3) 0.7622(4) 0.0848(15) Uani 1 1 d G . . . .
HC H 0.088337 -0.272845 0.783305 0.127 Uiso 1 1 d G U . . .
HD H 0.119563 -0.270661 0.708229 0.127 Uiso 1 1 d G U . . .
N2 N 0.2978(4) 0.4372(3) 0.3751(3) 0.0493(13) Uani 1 1 d . . . . .
O7 O 0.0284(4) -0.0708(3) 0.6530(4) 0.0868(16) Uani 1 1 d . . . . .
O05 O 0.0573(4) 0.2712(4) 0.6494(4) 0.0866(16) Uani 1 1 d . . . . .
O06 O 0.1011(5) -0.0619(4) 0.7964(4) 0.1011(18) Uani 1 1 d . . . . .
H06A H 0.107463 -0.117209 0.776188 0.152 Uiso 1 1 calc R U . . .
O09 O 0.1087(4) 0.3609(4) 0.8265(4) 0.1033(19) Uani 1 1 d . . . . .
H09A H 0.072414 0.382150 0.788342 0.155 Uiso 1 1 calc R U . . .
C26 C 0.4421(5) 0.4044(4) 0.1170(4) 0.0406(14) Uani 1 1 d . . . . .
C24 C 0.3527(5) 0.5379(4) 0.0893(4) 0.0409(14) Uani 1 1 d . . . . .
C5 C 0.5186(5) 0.5364(4) 0.3753(4) 0.0430(14) Uani 1 1 d . . . . .
C25 C 0.3391(5) 0.4481(4) 0.0930(3) 0.0399(14) Uani 1 1 d . . . . .
HI H 0.262169 0.416021 0.079669 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4226(5) 0.1195(4) 0.1119(4) 0.0448(15) Uani 1 1 d . . . . .
C12 C 0.3958(5) 0.2961(4) 0.3776(4) 0.0417(14) Uani 1 1 d . . . . .
C33 C 0.3196(5) 0.2581(4) 0.1176(4) 0.0436(15) Uani 1 1 d . . . . .
HJ H 0.247513 0.288739 0.120979 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4199(5) 0.0240(4) 0.1069(4) 0.0455(15) Uani 1 1 d . . . . .
C23 C 0.4685(5) 0.5870(4) 0.1112(4) 0.0435(15) Uani 1 1 d . . . . .
C40 C 0.1995(5) 0.1110(4) 0.1086(4) 0.0539(17) Uani 1 1 d . . . . .
HK H 0.125221 0.138685 0.109903 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4054(5) 0.5774(4) 0.3695(4) 0.0439(15) Uani 1 1 d . . . . .
C27 C 0.5565(5) 0.4536(4) 0.1389(4) 0.0434(15) Uani 1 1 d . . . . .
C34 C 0.3110(5) 0.1643(4) 0.1134(4) 0.0464(15) Uani 1 1 d . . . . .
C10 C 0.4057(5) 0.3934(4) 0.3765(4) 0.0423(14) Uani 1 1 d . . . . .
C36 C 0.5324(5) 0.1707(4) 0.1120(4) 0.0470(15) Uani 1 1 d . . . . .
HL H 0.606110 0.142292 0.111310 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4290(5) 0.3069(4) 0.1168(4) 0.0411(14) Uani 1 1 d . . . . .
C7 C 0.4029(5) 0.6701(4) 0.3648(4) 0.0452(15) Uani 1 1 d . . . . .
C28 C 0.5686(5) 0.5448(4) 0.1365(4) 0.0458(15) Uani 1 1 d . . . . .
HM H 0.644737 0.577724 0.152136 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5142(5) 0.4441(4) 0.3781(3) 0.0450(15) Uani 1 1 d . . . . .
H11 H 0.587828 0.416273 0.381112 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4950(5) 0.1596(4) 0.3909(4) 0.0471(15) Uani 1 1 d . . . . .
C3 C 0.6245(6) 0.6796(4) 0.3734(4) 0.0504(16) Uani 1 1 d . . . . .
H3 H 0.698042 0.714418 0.374928 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5123(6) 0.7204(4) 0.3677(4) 0.0499(16) Uani 1 1 d . . . . .
C13 C 0.2825(5) 0.2451(4) 0.3604(4) 0.0482(15) Uani 1 1 d . . . . .
C16 C 0.5020(5) 0.2513(4) 0.3927(4) 0.0492(16) Uani 1 1 d . . . . .
H16 H 0.578245 0.284349 0.403989 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1436(5) 0.5393(4) 0.0355(4) 0.0597(18) Uani 1 1 d . . . . .
HN H 0.150235 0.485653 -0.013954 0.090 Uiso 1 1 calc R U . . .
HO H 0.089127 0.579481 0.015457 0.090 Uiso 1 1 calc R U . . .
HP H 0.111422 0.521413 0.087055 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2969(5) 0.5240(4) 0.3710(4) 0.0523(16) Uani 1 1 d . . . . .
H9 H 0.221759 0.550181 0.369161 0.063 Uiso 1 1 calc R U . . .
C39 C 0.1994(6) 0.0193(4) 0.1022(4) 0.0550(17) Uani 1 1 d . . . . .
HQ H 0.124375 -0.014586 0.097805 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6282(5) 0.5904(4) 0.3769(4) 0.0494(16) Uani 1 1 d . . . . .
H4 H 0.703725 0.565140 0.380301 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3797(6) 0.1100(4) 0.3755(4) 0.0524(16) Uani 1 1 d . . . . .
C31 C 0.6550(5) 0.3070(4) 0.1027(4) 0.0514(16) Uani 1 1 d . . . . .
HR H 0.661286 0.307335 0.038695 0.062 Uiso 1 1 calc R U . . .
HS H 0.722152 0.274026 0.120338 0.062 Uiso 1 1 calc R U . . .
C38 C 0.3090(6) -0.0260(4) 0.1018(4) 0.0519(16) Uani 1 1 d . . . . .
C19 C 0.2756(6) 0.1531(4) 0.3596(4) 0.0551(17) Uani 1 1 d . . . . .
H19 H 0.199537 0.119819 0.348274 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0688(6) 0.2181(6) 0.7092(6) 0.071(2) Uani 1 1 d . . . . .
C32 C 0.6656(5) 0.4042(4) 0.1615(4) 0.0517(16) Uani 1 1 d . . . . .
HT H 0.668606 0.404163 0.226045 0.062 Uiso 1 1 calc R U . . .
HU H 0.741105 0.435752 0.150399 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1702(6) 0.2922(5) 0.3407(5) 0.0674(19) Uani 1 1 d . . . . .
H14A H 0.159182 0.286045 0.274989 0.081 Uiso 1 1 calc R U . . .
H14B H 0.098295 0.262198 0.359078 0.081 Uiso 1 1 calc R U . . .
C50 C 0.0655(6) -0.0261(6) 0.7285(7) 0.076(2) Uani 1 1 d . . . . .
C15 C 0.1791(5) 0.3895(4) 0.3890(5) 0.069(2) Uani 1 1 d . . . . .
H15A H 0.172323 0.395576 0.454240 0.083 Uiso 1 1 calc R U . . .
H15B H 0.111022 0.418862 0.367017 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0770(6) 0.0767(5) 0.7564(6) 0.071(2) Uani 1 1 d . . . . .
C20 C 0.7098(5) 0.1549(4) 0.4200(5) 0.0681(19) Uani 1 1 d . . . . .
H20A H 0.727772 0.175780 0.366474 0.102 Uiso 1 1 calc R U . . .
H20B H 0.769242 0.112952 0.429540 0.102 Uiso 1 1 calc R U . . .
H20C H 0.713450 0.206609 0.472771 0.102 Uiso 1 1 calc R U . . .
C01 C 0.6108(6) 0.8712(4) 0.3844(4) 0.0663(19) Uani 1 1 d . . . . .
H01A H 0.589202 0.930791 0.379579 0.099 Uiso 1 1 calc R U . . .
H01B H 0.644597 0.875499 0.445618 0.099 Uiso 1 1 calc R U . . .
H01C H 0.670740 0.849019 0.341063 0.099 Uiso 1 1 calc R U . . .
C42 C 0.2009(6) -0.1719(4) 0.0896(5) 0.073(2) Uani 1 1 d . . . . .
HV H 0.151094 -0.170828 0.035450 0.109 Uiso 1 1 calc R U . . .
HW H 0.157479 -0.147183 0.143255 0.109 Uiso 1 1 calc R U . . .
HX H 0.218417 -0.234080 0.087594 0.109 Uiso 1 1 calc R U . . .
C45 C 0.0945(6) 0.2676(6) 0.8000(6) 0.079(2) Uani 1 1 d . . . . .
C46 C 0.1095(6) 0.2218(7) 0.8687(6) 0.085(3) Uani 1 1 d . . . . .
HY H 0.123237 0.255241 0.929763 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5848(6) 0.7270(4) 0.1205(4) 0.068(2) Uani 1 1 d . . . . .
HZ H 0.643398 0.693715 0.082001 0.102 Uiso 1 1 calc R U . . .
H1 H 0.613371 0.737143 0.183946 0.102 Uiso 1 1 calc R U . . .
H2 H 0.575822 0.785072 0.106443 0.102 Uiso 1 1 calc R U . . .
C49 C 0.0583(6) 0.1232(6) 0.6888(5) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.038288 0.089782 0.628334 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2475(6) 0.7108(5) 0.2726(5) 0.081(2) Uani 1 1 d . . . . .
H8A H 0.224403 0.649532 0.236220 0.121 Uiso 1 1 calc R U . . .
H8B H 0.310831 0.738170 0.243912 0.121 Uiso 1 1 calc R U . . .
H8C H 0.176992 0.746819 0.277202 0.121 Uiso 1 1 calc R U . . .
C47 C 0.1040(6) 0.1250(6) 0.8468(5) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.118251 0.094359 0.892346 0.096 Uiso 1 1 calc R U . . .
C41 C 0.5776(6) -0.0238(5) 0.1903(5) 0.080(2) Uani 1 1 d . . . . .
H7 H 0.653519 -0.053520 0.183403 0.120 Uiso 1 1 calc R U . . .
H8 H 0.519560 -0.058975 0.215949 0.120 Uiso 1 1 calc R U . . .
H10 H 0.592558 0.036736 0.230643 0.120 Uiso 1 1 calc R U . . .
C21 C 0.2666(7) -0.0323(5) 0.3701(5) 0.087(2) Uani 1 1 d . . . . .
H21A H 0.226101 -0.037581 0.310644 0.131 Uiso 1 1 calc R U . . .
H21B H 0.215623 -0.001916 0.417057 0.131 Uiso 1 1 calc R U . . .
H21C H 0.280499 -0.092475 0.377423 0.131 Uiso 1 1 calc R U . . .
C43 C 0.0136(7) 0.2262(6) 0.5571(6) 0.105(3) Uani 1 1 d . . . . .
H12 H 0.003380 0.271163 0.522570 0.158 Uiso 1 1 calc R U . . .
H13 H -0.064088 0.193004 0.557370 0.158 Uiso 1 1 calc R U . . .
H14 H 0.072130 0.184163 0.529248 0.158 Uiso 1 1 calc R U . . .
O07 O 0.0199(6) 0.4785(4) 0.7377(4) 0.150(3) Uani 1 1 d . . . . .
H07A H 0.067358 0.526054 0.741163 0.225 Uiso 1 1 d R U . . .
H07B H -0.042872 0.496554 0.766663 0.225 Uiso 1 1 d R U . . .
O08 O 0.0269(11) 0.4433(7) 0.5722(8) 0.287(6) Uani 1 1 d . . . . .
H08A H 0.017382 0.412537 0.611870 0.431 Uiso 1 1 d R U . . .
H08B H 0.048032 0.499647 0.596760 0.431 Uiso 1 1 d 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
O4 C24 1.365(6) . ?
O4 C29 1.419(6) . ?
O6 C37 1.370(6) . ?
O6 C41 1.420(7) . ?
O03 C23 1.363(6) . ?
O03 C22 1.411(6) . ?
O1 C7 1.365(6) . ?
O1 C8 1.418(7) . ?
O3 C17 1.361(6) . ?
O3 C20 1.416(7) . ?
O2 C18 1.367(7) . ?
O2 C21 1.432(7) . ?
O01 C2 1.361(7) . ?
O01 C01 1.421(7) . ?
N4 C36 1.329(6) . ?
N4 C30 1.392(6) . ?
N4 C31 1.489(6) . ?
O5 C38 1.359(7) . ?
O5 C42 1.430(7) . ?
O8 HC 0.8500 . ?
O8 HD 0.8500 . ?
N2 C9 1.326(7) . ?
N2 C10 1.382(7) . ?
N2 C15 1.495(7) . ?
O7 C50 1.202(8) . ?
O05 C44 1.352(9) . ?
O05 C43 1.427(8) . ?
O06 C50 1.322(9) . ?
O06 H06A 0.8200 . ?
O09 C45 1.359(9) . ?
O09 H09A 0.8200 . ?
C26 C27 1.394(7) . ?
C26 C25 1.408(7) . ?
C26 C30 1.469(7) . ?
C24 C25 1.369(7) . ?
C24 C23 1.407(7) . ?
C5 C11 1.400(7) . ?
C5 C4 1.404(7) . ?
C5 C6 1.418(7) . ?
C25 HI 0.9300 . ?
C35 C36 1.388(7) . ?
C35 C37 1.421(8) . ?
C35 C34 1.421(7) . ?
C12 C13 1.394(7) . ?
C12 C16 1.408(7) . ?
C12 C10 1.469(7) . ?
C33 C30 1.369(7) . ?
C33 C34 1.397(7) . ?
C33 HJ 0.9300 . ?
C37 C38 1.377(8) . ?
C23 C28 1.378(7) . ?
C40 C39 1.360(7) . ?
C40 C34 1.408(7) . ?
C40 HK 0.9300 . ?
C6 C9 1.398(8) . ?
C6 C7 1.418(7) . ?
C27 C28 1.383(7) . ?
C27 C32 1.506(7) . ?
C10 C11 1.368(7) . ?
C36 HL 0.9300 . ?
C7 C2 1.371(8) . ?
C28 HM 0.9300 . ?
C11 H11 0.9300 . ?
C17 C16 1.372(7) . ?
C17 C18 1.403(8) . ?
C3 C4 1.360(7) . ?
C3 C2 1.407(8) . ?
C3 H3 0.9300 . ?
C13 C19 1.381(8) . ?
C13 C14 1.502(8) . ?
C16 H16 0.9300 . ?
C29 HN 0.9600 . ?
C29 HO 0.9600 . ?
C29 HP 0.9600 . ?
C9 H9 0.9300 . ?
C39 C38 1.408(8) . ?
C39 HQ 0.9300 . ?
C4 H4 0.9300 . ?
C18 C19 1.378(8) . ?
C31 C32 1.504(7) . ?
C31 HR 0.9700 . ?
C31 HS 0.9700 . ?
C19 H19 0.9300 . ?
C44 C49 1.382(10) . ?
C44 C45 1.388(10) . ?
C32 HT 0.9700 . ?
C32 HU 0.9700 . ?
C14 C15 1.458(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C50 C48 1.496(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C48 C47 1.379(9) . ?
C48 C49 1.386(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C42 HV 0.9600 . ?
C42 HW 0.9600 . ?
C42 HX 0.9600 . ?
C45 C46 1.389(10) . ?
C46 C47 1.408(10) . ?
C46 HY 0.9300 . ?
C22 HZ 0.9600 . ?
C22 H1 0.9600 . ?
C22 H2 0.9600 . ?
C49 H5 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C47 H6 0.9300 . ?
C41 H7 0.9600 . ?
C41 H8 0.9600 . ?
C41 H10 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C43 H12 0.9600 . ?
C43 H13 0.9600 . ?
C43 H14 0.9600 . ?
O07 H07A 0.8500 . ?
O07 H07B 0.8500 . ?
O08 H08A 0.8500 . ?
O08 H08B 0.8501 . ?

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
C24 O4 C29 117.6(4) . . ?
C37 O6 C41 113.1(4) . . ?
C23 O03 C22 117.3(5) . . ?
C7 O1 C8 114.4(4) . . ?
C17 O3 C20 117.0(5) . . ?
C18 O2 C21 117.7(5) . . ?
C2 O01 C01 119.8(5) . . ?
C36 N4 C30 122.2(5) . . ?
C36 N4 C31 118.7(5) . . ?
C30 N4 C31 118.9(5) . . ?
C38 O5 C42 118.5(5) . . ?
HC O8 HD 90.2 . . ?
C9 N2 C10 122.2(5) . . ?
C9 N2 C15 118.1(5) . . ?
C10 N2 C15 119.4(5) . . ?
C44 O05 C43 117.1(6) . . ?
C50 O06 H06A 109.5 . . ?
C45 O09 H09A 109.5 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 C30 120.4(5) . . ?
C25 C26 C30 119.8(5) . . ?
O4 C24 C25 125.0(5) . . ?
O4 C24 C23 114.7(5) . . ?
C25 C24 C23 120.2(5) . . ?
C11 C5 C4 124.0(5) . . ?
C11 C5 C6 118.0(5) . . ?
C4 C5 C6 118.0(5) . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 HI 120.2 . . ?
C26 C25 HI 120.2 . . ?
C36 C35 C37 121.5(5) . . ?
C36 C35 C34 118.2(6) . . ?
C37 C35 C34 120.3(5) . . ?
C13 C12 C16 118.4(5) . . ?
C13 C12 C10 121.2(5) . . ?
C16 C12 C10 120.3(5) . . ?
C30 C33 C34 123.0(5) . . ?
C30 C33 HJ 118.5 . . ?
C34 C33 HJ 118.5 . . ?
O6 C37 C38 121.3(5) . . ?
O6 C37 C35 118.6(5) . . ?
C38 C37 C35 120.1(5) . . ?
O03 C23 C28 125.4(5) . . ?
O03 C23 C24 114.6(5) . . ?
C28 C23 C24 120.0(5) . . ?
C39 C40 C34 120.6(6) . . ?
C39 C40 HK 119.7 . . ?
C34 C40 HK 119.7 . . ?
C9 C6 C5 117.6(5) . . ?
C9 C6 C7 121.3(5) . . ?
C5 C6 C7 121.0(5) . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 C32 121.4(5) . . ?
C26 C27 C32 118.5(5) . . ?
C33 C34 C40 124.4(5) . . ?
C33 C34 C35 117.6(5) . . ?
C40 C34 C35 118.0(6) . . ?
C11 C10 N2 117.6(5) . . ?
C11 C10 C12 124.7(5) . . ?
N2 C10 C12 117.7(5) . . ?
N4 C36 C35 121.9(5) . . ?
N4 C36 HL 119.1 . . ?
C35 C36 HL 119.1 . . ?
C33 C30 N4 117.1(5) . . ?
C33 C30 C26 125.0(5) . . ?
N4 C30 C26 117.9(5) . . ?
O1 C7 C2 121.9(5) . . ?
O1 C7 C6 119.2(5) . . ?
C2 C7 C6 118.8(5) . . ?
C23 C28 C27 120.3(5) . . ?
C23 C28 HM 119.9 . . ?
C27 C28 HM 119.9 . . ?
C10 C11 C5 122.5(5) . . ?
C10 C11 H11 118.7 . . ?
C5 C11 H11 118.7 . . ?
O3 C17 C16 126.4(5) . . ?
O3 C17 C18 114.1(6) . . ?
C16 C17 C18 119.5(6) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
O01 C2 C7 116.0(5) . . ?
O01 C2 C3 124.0(6) . . ?
C7 C2 C3 120.0(6) . . ?
C19 C13 C12 120.2(5) . . ?
C19 C13 C14 121.5(6) . . ?
C12 C13 C14 118.3(6) . . ?
C17 C16 C12 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C12 C16 H16 119.4 . . ?
O4 C29 HN 109.5 . . ?
O4 C29 HO 109.5 . . ?
HN C29 HO 109.5 . . ?
O4 C29 HP 109.5 . . ?
HN C29 HP 109.5 . . ?
HO C29 HP 109.5 . . ?
N2 C9 C6 122.0(5) . . ?
N2 C9 H9 119.0 . . ?
C6 C9 H9 119.0 . . ?
C40 C39 C38 122.2(6) . . ?
C40 C39 HQ 118.9 . . ?
C38 C39 HQ 118.9 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
O2 C18 C19 125.4(6) . . ?
O2 C18 C17 115.0(6) . . ?
C19 C18 C17 119.6(6) . . ?
N4 C31 C32 110.8(5) . . ?
N4 C31 HR 109.5 . . ?
C32 C31 HR 109.5 . . ?
N4 C31 HS 109.5 . . ?
C32 C31 HS 109.5 . . ?
HR C31 HS 108.1 . . ?
O5 C38 C37 116.6(6) . . ?
O5 C38 C39 124.5(6) . . ?
C37 C38 C39 118.8(6) . . ?
C18 C19 C13 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C13 C19 H19 119.5 . . ?
O05 C44 C49 127.2(7) . . ?
O05 C44 C45 113.8(8) . . ?
C49 C44 C45 119.0(9) . . ?
C27 C32 C31 109.5(5) . . ?
C27 C32 HT 109.8 . . ?
C31 C32 HT 109.8 . . ?
C27 C32 HU 109.8 . . ?
C31 C32 HU 109.8 . . ?
HT C32 HU 108.2 . . ?
C15 C14 C13 112.2(5) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O7 C50 O06 124.0(8) . . ?
O7 C50 C48 123.9(8) . . ?
O06 C50 C48 112.1(8) . . ?
C14 C15 N2 112.1(5) . . ?
C14 C15 H15A 109.2 . . ?
N2 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
N2 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C47 C48 C49 120.2(7) . . ?
C47 C48 C50 121.7(9) . . ?
C49 C48 C50 118.2(7) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O01 C01 H01A 109.5 . . ?
O01 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
O01 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
O5 C42 HV 109.5 . . ?
O5 C42 HW 109.5 . . ?
HV C42 HW 109.5 . . ?
O5 C42 HX 109.5 . . ?
HV C42 HX 109.5 . . ?
HW C42 HX 109.5 . . ?
O09 C45 C46 116.7(8) . . ?
O09 C45 C44 123.3(9) . . ?
C46 C45 C44 120.0(8) . . ?
C45 C46 C47 120.6(7) . . ?
C45 C46 HY 119.7 . . ?
C47 C46 HY 119.7 . . ?
O03 C22 HZ 109.5 . . ?
O03 C22 H1 109.5 . . ?
HZ C22 H1 109.5 . . ?
O03 C22 H2 109.5 . . ?
HZ C22 H2 109.5 . . ?
H1 C22 H2 109.5 . . ?
C44 C49 C48 121.4(7) . . ?
C44 C49 H5 119.3 . . ?
C48 C49 H5 119.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C48 C47 C46 118.7(8) . . ?
C48 C47 H6 120.7 . . ?
C46 C47 H6 120.7 . . ?
O6 C41 H7 109.5 . . ?
O6 C41 H8 109.5 . . ?
H7 C41 H8 109.5 . . ?
O6 C41 H10 109.5 . . ?
H7 C41 H10 109.5 . . ?
H8 C41 H10 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O05 C43 H12 109.5 . . ?
O05 C43 H13 109.5 . . ?
H12 C43 H13 109.5 . . ?
O05 C43 H14 109.5 . . ?
H12 C43 H14 109.5 . . ?
H13 C43 H14 109.5 . . ?
H07A O07 H07B 106.8 . . ?
H08A O08 H08B 112.5 . . ?

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
C29 O4 C24 C25 0.3(8) . . . . ?
C29 O4 C24 C23 177.8(5) . . . . ?
O4 C24 C25 C26 176.0(5) . . . . ?
C23 C24 C25 C26 -1.3(8) . . . . ?
C27 C26 C25 C24 1.5(8) . . . . ?
C30 C26 C25 C24 -177.1(5) . . . . ?
C41 O6 C37 C38 -87.0(7) . . . . ?
C41 O6 C37 C35 95.9(6) . . . . ?
C36 C35 C37 O6 0.6(8) . . . . ?
C34 C35 C37 O6 178.3(5) . . . . ?
C36 C35 C37 C38 -176.5(5) . . . . ?
C34 C35 C37 C38 1.2(8) . . . . ?
C22 O03 C23 C28 3.4(8) . . . . ?
C22 O03 C23 C24 -176.4(5) . . . . ?
O4 C24 C23 O03 2.2(7) . . . . ?
C25 C24 C23 O03 179.8(5) . . . . ?
O4 C24 C23 C28 -177.6(5) . . . . ?
C25 C24 C23 C28 0.0(8) . . . . ?
C11 C5 C6 C9 2.8(8) . . . . ?
C4 C5 C6 C9 -177.9(5) . . . . ?
C11 C5 C6 C7 -178.9(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C30 C26 C27 C28 178.3(5) . . . . ?
C25 C26 C27 C32 -178.2(5) . . . . ?
C30 C26 C27 C32 0.4(8) . . . . ?
C30 C33 C34 C40 -176.1(5) . . . . ?
C30 C33 C34 C35 2.4(8) . . . . ?
C39 C40 C34 C33 178.1(6) . . . . ?
C39 C40 C34 C35 -0.4(8) . . . . ?
C36 C35 C34 C33 -1.7(8) . . . . ?
C37 C35 C34 C33 -179.4(5) . . . . ?
C36 C35 C34 C40 176.9(5) . . . . ?
C37 C35 C34 C40 -0.9(8) . . . . ?
C9 N2 C10 C11 3.2(8) . . . . ?
C15 N2 C10 C11 -170.0(5) . . . . ?
C9 N2 C10 C12 -177.8(5) . . . . ?
C15 N2 C10 C12 9.1(7) . . . . ?
C13 C12 C10 C11 -169.1(5) . . . . ?
C16 C12 C10 C11 8.4(8) . . . . ?
C13 C12 C10 N2 11.9(8) . . . . ?
C16 C12 C10 N2 -170.6(5) . . . . ?
C30 N4 C36 C35 1.8(8) . . . . ?
C31 N4 C36 C35 -173.3(5) . . . . ?
C37 C35 C36 N4 177.4(5) . . . . ?
C34 C35 C36 N4 -0.3(8) . . . . ?
C34 C33 C30 N4 -1.0(8) . . . . ?
C34 C33 C30 C26 177.2(5) . . . . ?
C36 N4 C30 C33 -1.2(7) . . . . ?
C31 N4 C30 C33 173.9(5) . . . . ?
C36 N4 C30 C26 -179.5(5) . . . . ?
C31 N4 C30 C26 -4.4(7) . . . . ?
C27 C26 C30 C33 164.1(5) . . . . ?
C25 C26 C30 C33 -17.3(8) . . . . ?
C27 C26 C30 N4 -17.7(7) . . . . ?
C25 C26 C30 N4 160.9(5) . . . . ?
C8 O1 C7 C2 83.2(7) . . . . ?
C8 O1 C7 C6 -99.9(6) . . . . ?
C9 C6 C7 O1 0.1(8) . . . . ?
C5 C6 C7 O1 -178.2(5) . . . . ?
C9 C6 C7 C2 177.1(5) . . . . ?
C5 C6 C7 C2 -1.2(8) . . . . ?
O03 C23 C28 C27 -178.6(5) . . . . ?
C24 C23 C28 C27 1.2(8) . . . . ?
C26 C27 C28 C23 -1.0(8) . . . . ?
C32 C27 C28 C23 176.8(5) . . . . ?
N2 C10 C11 C5 -2.1(8) . . . . ?
C12 C10 C11 C5 178.8(5) . . . . ?
C4 C5 C11 C10 179.9(5) . . . . ?
C6 C5 C11 C10 -0.8(8) . . . . ?
C20 O3 C17 C16 -4.8(8) . . . . ?
C20 O3 C17 C18 178.1(5) . . . . ?
C01 O01 C2 C7 168.5(5) . . . . ?
C01 O01 C2 C3 -11.2(8) . . . . ?
O1 C7 C2 O01 -1.7(8) . . . . ?
C6 C7 C2 O01 -178.6(5) . . . . ?
O1 C7 C2 C3 178.1(5) . . . . ?
C6 C7 C2 C3 1.1(8) . . . . ?
C4 C3 C2 O01 179.3(5) . . . . ?
C4 C3 C2 C7 -0.4(9) . . . . ?
C16 C12 C13 C19 1.0(8) . . . . ?
C10 C12 C13 C19 178.5(5) . . . . ?
C16 C12 C13 C14 -177.6(5) . . . . ?
C10 C12 C13 C14 -0.1(8) . . . . ?
O3 C17 C16 C12 -178.1(5) . . . . ?
C18 C17 C16 C12 -1.2(8) . . . . ?
C13 C12 C16 C17 -0.3(8) . . . . ?
C10 C12 C16 C17 -177.8(5) . . . . ?
C10 N2 C9 C6 -1.1(8) . . . . ?
C15 N2 C9 C6 172.1(5) . . . . ?
C5 C6 C9 N2 -1.9(8) . . . . ?
C7 C6 C9 N2 179.8(5) . . . . ?
C34 C40 C39 C38 1.3(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C11 C5 C4 C3 179.7(5) . . . . ?
C6 C5 C4 C3 0.3(8) . . . . ?
C21 O2 C18 C19 -4.8(9) . . . . ?
C21 O2 C18 C17 175.1(5) . . . . ?
O3 C17 C18 O2 -0.7(7) . . . . ?
C16 C17 C18 O2 -178.0(5) . . . . ?
O3 C17 C18 C19 179.3(5) . . . . ?
C16 C17 C18 C19 1.9(9) . . . . ?
C36 N4 C31 C32 -143.5(5) . . . . ?
C30 N4 C31 C32 41.3(6) . . . . ?
C42 O5 C38 C37 178.9(5) . . . . ?
C42 O5 C38 C39 -3.6(9) . . . . ?
O6 C37 C38 O5 0.4(8) . . . . ?
C35 C37 C38 O5 177.4(5) . . . . ?
O6 C37 C38 C39 -177.3(5) . . . . ?
C35 C37 C38 C39 -0.3(8) . . . . ?
C40 C39 C38 O5 -178.4(6) . . . . ?
C40 C39 C38 C37 -1.0(9) . . . . ?
O2 C18 C19 C13 178.7(5) . . . . ?
C17 C18 C19 C13 -1.3(9) . . . . ?
C12 C13 C19 C18 -0.2(9) . . . . ?
C14 C13 C19 C18 178.4(6) . . . . ?
C43 O05 C44 C49 9.1(10) . . . . ?
C43 O05 C44 C45 -171.3(6) . . . . ?
C28 C27 C32 C31 -141.9(5) . . . . ?
C26 C27 C32 C31 35.9(7) . . . . ?
N4 C31 C32 C27 -55.1(6) . . . . ?
C19 C13 C14 C15 149.9(6) . . . . ?
C12 C13 C14 C15 -31.5(8) . . . . ?
C13 C14 C15 N2 50.1(8) . . . . ?
C9 N2 C15 C14 145.8(6) . . . . ?
C10 N2 C15 C14 -40.7(8) . . . . ?
O7 C50 C48 C47 171.1(7) . . . . ?
O06 C50 C48 C47 -9.1(9) . . . . ?
O7 C50 C48 C49 -8.2(10) . . . . ?
O06 C50 C48 C49 171.7(6) . . . . ?
O05 C44 C45 O09 -0.9(9) . . . . ?
C49 C44 C45 O09 178.8(6) . . . . ?
O05 C44 C45 C46 -179.6(6) . . . . ?
C49 C44 C45 C46 0.1(10) . . . . ?
O09 C45 C46 C47 -176.1(6) . . . . ?
C44 C45 C46 C47 2.7(10) . . . . ?
O05 C44 C49 C48 177.4(6) . . . . ?
C45 C44 C49 C48 -2.2(10) . . . . ?
C47 C48 C49 C44 1.5(10) . . . . ?
C50 C48 C49 C44 -179.3(6) . . . . ?
C49 C48 C47 C46 1.3(9) . . . . ?
C50 C48 C47 C46 -177.9(6) . . . . ?
C45 C46 C47 C48 -3.4(10) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.057

