#------------------------------------------------------------------------------
#$Date: 2026-06-05 21:28:25 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306473 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064365
loop_
_publ_author_name
'Zhu, Xin-Ru'
'Li, Ze'
'Sun, Dan'
'Elmidaoui, Roudaina'
'Dai, Meng-Xuan'
'Zhao, Zhi-Long'
'Chen, Xiang-Zhu'
'Jiang, Fei'
'Liu, Lu'
_publ_section_title
;
 Novel palmatine hydrochloride--phenolic acid cocrystals: effects of
 different phenolic acids on hygroscopicity improvement and antibacterial
 activity enhancement
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7647
_journal_page_last               7657
_journal_paper_doi               10.1039/D5NJ04579G
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C52 H60 Cl2 N2 O15'
_chemical_formula_weight         1023.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc28xz7f
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-17 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.156(2)
_cell_angle_beta                 98.473(2)
_cell_angle_gamma                90.140(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2190(9)
_cell_length_b                   14.2559(13)
_cell_length_c                   18.0089(14)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.33
_cell_volume                     2772.1(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37297
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         2.308
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9673
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0707
_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)+(0.0802P)²+2.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5195
_reflns_number_total             9673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04579g2.cif
_cod_data_source_block           z_sq
_cod_depositor_comments
'Adding full bibliography for 7064365--7064366.cif.'
_cod_database_code               7064365
_shelx_shelxl_version_number     2018/3
_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'
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 . . .
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'
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) . . ?
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) . ?
