#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:02:29 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303673 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/10/7251051.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_7251051
loop_
_publ_author_name
'Madu, Shadrack J.'
'Wang, Ke'
'Fábián, László'
'Li, Mingzhong'
_publ_section_title
;
 Novel multicomponent crystal forms of artesunate
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7146
_journal_page_last               7169
_journal_paper_doi               10.1039/D5CE00279F
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C19 H28 O8, C12 H8 N2'
_chemical_formula_sum            'C31 H36 N2 O8'
_chemical_formula_weight         564.62
_chemical_name_common            'artesunate 1,10-phenanthroline'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-02-26 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.766(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.57054(18)
_cell_length_b                   51.5305(6)
_cell_length_c                   9.8305(2)
_cell_measurement_reflns_used    16423
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      76.8270
_cell_measurement_theta_min      3.4210
_cell_volume                     4249.85(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -72.00   0.50    0.82    --  -47.29-129.00 -22.00   92
  2  ω    -32.00  -4.00   0.50    0.82    --  -47.29  31.00-170.00   56
  3  ω   -165.00-122.00   0.50    3.30    --  -91.75 -31.00  29.00   86
  4  ω    -57.00 -21.00   0.50    3.30    --  -91.75  92.00 -20.00   72
  5  ω     51.00 118.00   0.50    3.30    --  106.64-140.00 164.00  134
  6  ω    -17.00   9.00   0.50    0.82    --  -47.29  19.00 -90.00   52
  7  ω   -118.00 -63.00   0.50    0.82    --  -47.29-140.00 164.00  110
  8  ω    -18.00  18.00   0.50    0.82    --   47.29 -19.00 -30.00   72
  9  ω    -51.00 -26.00   0.50    3.30    --  -91.75  45.00-120.00   50
 10  ω    -46.00 -20.00   0.50    3.30    --  -91.75  45.00 -30.00   52
 11  ω    -62.00 -36.00   0.50    3.30    --  -91.75  61.00  90.00   52
 12  ω   -160.00-106.00   0.50    3.30    --  -91.75 -77.00 -90.00  108
 13  ω    -71.00 -20.00   0.50    3.30    --  -91.75  61.00 -90.00  102
 14  ω    -50.00 -23.00   0.50    3.30    --  -91.75  45.00 -90.00   54
 15  ω    -68.00 -30.00   0.50    3.30    --  -91.75  61.00   0.00   76
 16  ω    144.00 171.00   0.50    3.30    --  106.64  77.00-150.00   54
 17  ω    107.00 132.00   0.50    3.30    --  106.64  77.00-150.00   50
 18  ω     39.00  64.00   0.50    3.30    --  106.64 -61.00   0.00   50
 19  ω     61.00  99.00   0.50    3.30    --  106.64 -77.00 -90.00   76
 20  ω     39.00  64.00   0.50    3.30    --  106.64 -61.00 120.00   50
 21  ω     44.00  91.00   0.50    3.30    --  106.64 -77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1373632000
_diffrn_orient_matrix_UB_12      -0.0039223000
_diffrn_orient_matrix_UB_13      0.0375864000
_diffrn_orient_matrix_UB_21      -0.1184114000
_diffrn_orient_matrix_UB_22      0.0111862000
_diffrn_orient_matrix_UB_23      -0.1598890000
_diffrn_orient_matrix_UB_31      -0.0286365000
_diffrn_orient_matrix_UB_32      -0.0274509000
_diffrn_orient_matrix_UB_33      -0.0705460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23260
_diffrn_reflns_point_group_measured_fraction_full 0.655
_diffrn_reflns_point_group_measured_fraction_max 0.598
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.294
_diffrn_reflns_theta_min         3.431
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         10786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0461
_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)+(0.0761P)²+0.7331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.345
_reflns_Friedel_fraction_full    0.350
_reflns_Friedel_fraction_max     0.310
_reflns_number_gt                10239
_reflns_number_total             10786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00279f2.cif
_cod_data_source_block           ATS-PHEN
_cod_depositor_comments
'Adding full bibliography for 7251047--7251052.cif.'
_cod_original_cell_volume        4249.88(16)
_cod_database_code               7251051
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 H36 N2 O8'
_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.
;
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5A(H5AA), C6(H6), C8A(H8AA), C9(H9), C10(H10), C12(H12), C5AB(H5AB),
 C6B(H6B), C8AB(H8AB), C9B(H9B), C10B(H10B), C12B(H12B), C5AD(H5AD), C6D(H6D),
 C8AD(H8AD), C9D(H9D), C10D(H10D), C12D(H12D)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C17(H17A,H17B), C18(H18A,
 H18B), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB),
 C17B(H17C,H17D), C18B(H18C,H18D), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C7D(H7DA,
 H7DB), C8D(H8DA,H8DB), C17D(H17E,H17F), C18D(H18E,H18F)
2.c Aromatic/amide H refined with riding coordinates:
 C2P(H2P), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P), C7P(H7P), C8P(H8P),
 C9P(H9P), C2Q(H2Q), C3Q(H3Q), C4Q(H4Q), C5Q(H5Q), C6Q(H6Q), C7Q(H7Q), C8Q(H8Q),
  C9Q(H9Q), C2R(H2R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C7R(H7R),
 C8R(H8R), C9R(H9R)
2.d Idealised Me refined as rotating group:
 C3M(H3MA,H3MB,H3MC), C6M(H6MA,H6MB,H6MC), C9M(H9MA,H9MB,H9MC), C3MB(H3MD,H3ME,
 H3MF), C6MB(H6MD,H6ME,H6MF), C9MB(H9MD,H9ME,H9MF), C3MD(H3MG,H3MH,H3MI),
 C6MD(H6MG,H6MH,H6MI), C9MD(H9MG,H9MH,H9MI)
2.e Idealised tetrahedral OH refined as rotating group:
 O21(H21), O21B(H21B), O21D(H21D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.656
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.2476(3) 0.70056(5) -0.1181(3) 0.0437(6) Uani 1 1 d . . . . .
O2 O 0.2965(3) 0.72796(5) -0.0875(4) 0.0471(7) Uani 1 1 d . . . . .
C3 C 0.4636(5) 0.72913(7) -0.0170(5) 0.0464(9) Uani 1 1 d . . . . .
C3M C 0.4991(6) 0.75809(8) -0.0101(7) 0.0604(12) Uani 1 1 d . . . . .
H3MA H 0.613638 0.760993 0.055923 0.091 Uiso 1 1 calc R U . . .
H3MB H 0.440024 0.767348 0.033226 0.091 Uiso 1 1 calc R U . . .
H3MC H 0.466474 0.764532 -0.114925 0.091 Uiso 1 1 calc R U . . .
C4 C 0.5320(5) 0.71331(8) -0.1017(5) 0.0492(9) Uani 1 1 d . . . . .
H4A H 0.624623 0.722706 -0.096596 0.059 Uiso 1 1 calc R U . . .
H4B H 0.450513 0.711955 -0.212409 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5846(5) 0.68609(7) -0.0372(5) 0.0416(8) Uani 1 1 d . . . . .
H5A H 0.674111 0.687617 0.069887 0.050 Uiso 1 1 calc R U . . .
H5B H 0.626064 0.677296 -0.100047 0.050 Uiso 1 1 calc R U . . .
C5A C 0.4566(4) 0.66872(7) -0.0334(4) 0.0356(7) Uani 1 1 d . . . . .
H5AA H 0.387550 0.662640 -0.142268 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5293(4) 0.64418(7) 0.0650(4) 0.0356(7) Uani 1 1 d . . . . .
H6 H 0.605914 0.649640 0.173341 0.043 Uiso 1 1 calc R U . . .
C6M C 0.6208(5) 0.62808(8) 0.0013(5) 0.0448(9) Uani 1 1 d . . . . .
H6MA H 0.552233 0.625051 -0.109972 0.067 Uiso 1 1 calc R U . . .
H6MB H 0.651832 0.611396 0.055656 0.067 Uiso 1 1 calc R U . . .
H6MC H 0.716404 0.637559 0.017671 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4023(4) 0.62746(7) 0.0698(4) 0.0367(8) Uani 1 1 d . . . . .
H7A H 0.453055 0.612276 0.137548 0.044 Uiso 1 1 calc R U . . .
H7B H 0.329559 0.620957 -0.035863 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3061(4) 0.64242(7) 0.1305(5) 0.0395(8) Uani 1 1 d . . . . .
H8A H 0.377480 0.648277 0.238025 0.047 Uiso 1 1 calc R U . . .
H8B H 0.223994 0.630921 0.131951 0.047 Uiso 1 1 calc R U . . .
C8A C 0.2256(4) 0.66605(7) 0.0265(5) 0.0376(8) Uani 1 1 d . . . . .
H8AA H 0.152329 0.659324 -0.079918 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1233(4) 0.68175(8) 0.0793(6) 0.0472(10) Uani 1 1 d . . . . .
H9 H 0.061715 0.694857 -0.003040 0.057 Uiso 1 1 calc R U . . .
C9M C 0.0035(6) 0.66488(10) 0.1000(9) 0.0713(17) Uani 1 1 d . . . . .
H9MA H -0.063240 0.655476 0.003410 0.107 Uiso 1 1 calc R U . . .
H9MB H -0.063937 0.675912 0.125666 0.107 Uiso 1 1 calc R U . . .
H9MC H 0.060864 0.652424 0.184142 0.107 Uiso 1 1 calc R U . . .
C10 C 0.2304(4) 0.69621(7) 0.2254(5) 0.0431(9) Uani 1 1 d . . . . .
H10 H 0.292363 0.683916 0.312679 0.052 Uiso 1 1 calc R U . . .
O11 O 0.3335(3) 0.71324(5) 0.2031(3) 0.0392(6) Uani 1 1 d . . . . .
C12 C 0.4384(4) 0.70039(6) 0.1589(4) 0.0348(7) Uani 1 1 d . . . . .
H12 H 0.511524 0.688829 0.245879 0.042 Uiso 1 1 calc R U . . .
C12A C 0.3466(4) 0.68388(7) 0.0130(4) 0.0360(8) Uani 1 1 d . . . . .
O13 O 0.5291(3) 0.72026(5) 0.1414(3) 0.0401(6) Uani 1 1 d . . . . .
O14 O 0.1371(3) 0.71360(5) 0.2637(4) 0.0518(7) Uani 1 1 d . . . . .
C15 C 0.1465(5) 0.71233(9) 0.4047(5) 0.0504(10) Uani 1 1 d . . . . .
O16 O 0.2332(5) 0.69746(11) 0.5036(4) 0.0972(17) Uani 1 1 d . . . . .
C17 C 0.0382(5) 0.73149(8) 0.4200(6) 0.0521(11) Uani 1 1 d . . . . .
H17A H -0.055756 0.734402 0.316956 0.063 Uiso 1 1 calc R U . . .
H17B H 0.094647 0.748244 0.456710 0.063 Uiso 1 1 calc R U . . .
C18 C -0.0164(4) 0.72225(7) 0.5314(6) 0.0476(10) Uani 1 1 d . . . . .
H18A H 0.077229 0.719933 0.635381 0.057 Uiso 1 1 calc R U . . .
H18B H -0.086459 0.735532 0.540086 0.057 Uiso 1 1 calc R U . . .
C19 C -0.1051(5) 0.69711(8) 0.4794(5) 0.0567(12) Uani 1 1 d . . . . .
O20 O -0.1397(7) 0.68699(8) 0.3586(5) 0.1033(18) Uani 1 1 d . . . . .
O21 O -0.1477(4) 0.68753(6) 0.5786(5) 0.0706(11) Uani 1 1 d . . . . .
H21 H -0.178119 0.672117 0.554517 0.106 Uiso 1 1 calc R U . . .
O1B O -0.1764(2) 0.53344(4) 0.0598(3) 0.0293(5) Uani 1 1 d . . . . .
O2B O -0.1483(3) 0.56120(5) 0.0466(3) 0.0318(5) Uani 1 1 d . . . . .
C3B C -0.0599(4) 0.56358(7) -0.0327(4) 0.0311(7) Uani 1 1 d . . . . .
C3MB C -0.0575(5) 0.59243(7) -0.0602(5) 0.0408(8) Uani 1 1 d . . . . .
H3MD H -0.033172 0.601856 0.035270 0.061 Uiso 1 1 calc R U . . .
H3ME H -0.161937 0.597882 -0.143342 0.061 Uiso 1 1 calc R U . . .
H3MF H 0.024306 0.596233 -0.090202 0.061 Uiso 1 1 calc R U . . .
C4B C -0.1297(4) 0.54756(7) -0.1818(4) 0.0328(7) Uani 1 1 d . . . . .
H4BA H -0.116570 0.557365 -0.261489 0.039 Uiso 1 1 calc R U . . .
H4BB H -0.245475 0.545366 -0.220123 0.039 Uiso 1 1 calc R U . . .
C5B C -0.0546(4) 0.52077(7) -0.1640(4) 0.0318(7) Uani 1 1 d . . . . .
H5BA H 0.057697 0.523140 -0.139881 0.038 Uiso 1 1 calc R U . . .
H5BB H -0.110509 0.511726 -0.265124 0.038 Uiso 1 1 calc R U . . .
C5AB C -0.0570(4) 0.50316(6) -0.0398(4) 0.0290(6) Uani 1 1 d . . . . .
H5AB H -0.166960 0.495738 -0.086956 0.035 Uiso 1 1 calc R U . . .
C6B C 0.0561(4) 0.47982(7) -0.0037(4) 0.0324(7) Uani 1 1 d . . . . .
H6B H 0.167038 0.486651 0.038116 0.039 Uiso 1 1 calc R U . . .
C6MB C 0.0159(6) 0.46406(8) -0.1507(5) 0.0461(9) Uani 1 1 d . . . . .
H6MD H -0.098106 0.459905 -0.204539 0.069 Uiso 1 1 calc R U . . .
H6ME H 0.077951 0.447951 -0.121911 0.069 Uiso 1 1 calc R U . . .
H6MF H 0.042141 0.474277 -0.219459 0.069 Uiso 1 1 calc R U . . .
C7B C 0.0521(4) 0.46244(6) 0.1185(4) 0.0319(7) Uani 1 1 d . . . . .
H7BA H 0.130463 0.448238 0.143746 0.038 Uiso 1 1 calc R U . . .
H7BB H -0.054984 0.454547 0.076826 0.038 Uiso 1 1 calc R U . . .
C8B C 0.0904(4) 0.47739(6) 0.2651(4) 0.0309(7) Uani 1 1 d . . . . .
H8BA H 0.199536 0.484571 0.309695 0.037 Uiso 1 1 calc R U . . .
H8BB H 0.087146 0.465442 0.342423 0.037 Uiso 1 1 calc R U . . .
C8AB C -0.0276(4) 0.49949(6) 0.2327(4) 0.0275(6) Uani 1 1 d . . . . .
H8AB H -0.135857 0.491508 0.190416 0.033 Uiso 1 1 calc R U . . .
C9B C 0.0020(4) 0.51503(7) 0.3767(4) 0.0305(6) Uani 1 1 d . . . . .
H9B H -0.089834 0.527151 0.346402 0.037 Uiso 1 1 calc R U . . .
C9MB C 0.0128(5) 0.49775(7) 0.5087(5) 0.0407(8) Uani 1 1 d . . . . .
H9MD H -0.082734 0.486884 0.470031 0.061 Uiso 1 1 calc R U . . .
H9ME H 0.020721 0.508685 0.593648 0.061 Uiso 1 1 calc R U . . .
H9MF H 0.107443 0.486666 0.546520 0.061 Uiso 1 1 calc R U . . .
C10B C 0.1506(4) 0.53117(6) 0.4298(4) 0.0297(6) Uani 1 1 d . . . . .
H10B H 0.245944 0.519770 0.462037 0.036 Uiso 1 1 calc R U . . .
O11B O 0.1362(3) 0.54880(4) 0.3127(3) 0.0295(5) Uani 1 1 d . . . . .
C12B C 0.1129(4) 0.53595(6) 0.1730(4) 0.0263(6) Uani 1 1 d . . . . .
H12B H 0.209467 0.525245 0.198002 0.032 Uiso 1 1 calc R U . . .
C12C C -0.0327(3) 0.51811(6) 0.1067(3) 0.0260(6) Uani 1 1 d . . . . .
O13B O 0.1023(3) 0.55580(4) 0.0707(3) 0.0304(5) Uani 1 1 d . . . . .
O14B O 0.1681(3) 0.54688(5) 0.5568(3) 0.0328(5) Uani 1 1 d . . . . .
C15B C 0.3184(4) 0.55109(6) 0.6730(4) 0.0309(7) Uani 1 1 d . . . . .
O16B O 0.4365(3) 0.54536(5) 0.6683(3) 0.0376(5) Uani 1 1 d . . . . .
C17B C 0.3130(4) 0.56509(7) 0.8055(4) 0.0340(7) Uani 1 1 d . . . . .
H17C H 0.208122 0.562089 0.799791 0.041 Uiso 1 1 calc R U . . .
H17D H 0.324780 0.583972 0.795514 0.041 Uiso 1 1 calc R U . . .
C18B C 0.4447(4) 0.55578(6) 0.9622(4) 0.0327(7) Uani 1 1 d . . . . .
H18C H 0.549659 0.559313 0.969137 0.039 Uiso 1 1 calc R U . . .
H18D H 0.439100 0.565597 1.045967 0.039 Uiso 1 1 calc R U . . .
C19B C 0.4308(4) 0.52725(6) 0.9853(4) 0.0308(7) Uani 1 1 d . . . . .
O20B O 0.3465(3) 0.51276(5) 0.8801(3) 0.0403(6) Uani 1 1 d . . . . .
O21B O 0.5208(3) 0.51997(5) 1.1309(3) 0.0379(5) Uani 1 1 d . . . . .
H21B H 0.503628 0.504253 1.140345 0.057 Uiso 1 1 calc R U . . .
O1D O 0.0570(3) 0.36532(4) 0.7057(3) 0.0299(5) Uani 1 1 d . . . . .
O2D O 0.0517(3) 0.39332(4) 0.6738(3) 0.0314(5) Uani 1 1 d . . . . .
C3D C -0.0189(4) 0.39672(7) 0.5113(4) 0.0321(7) Uani 1 1 d . . . . .
C3MD C -0.0427(4) 0.42556(7) 0.4876(5) 0.0398(8) Uani 1 1 d . . . . .
H3MG H 0.056360 0.434527 0.558180 0.060 Uiso 1 1 calc R U . . .
H3MH H -0.128069 0.431086 0.509236 0.060 Uiso 1 1 calc R U . . .
H3MI H -0.071910 0.429862 0.380101 0.060 Uiso 1 1 calc R U . . .
C4D C -0.1738(4) 0.38100(7) 0.4235(4) 0.0339(7) Uani 1 1 d . . . . .
H4DA H -0.220841 0.378366 0.492815 0.041 Uiso 1 1 calc R U . . .
H4DB H -0.250621 0.391271 0.333244 0.041 Uiso 1 1 calc R U . . .
C5D C -0.1515(4) 0.35442(7) 0.3659(4) 0.0334(7) Uani 1 1 d . . . . .
H5DA H -0.117851 0.357307 0.286377 0.040 Uiso 1 1 calc R U . . .
H5DB H -0.256296 0.345590 0.314298 0.040 Uiso 1 1 calc R U . . .
C5AD C -0.0309(3) 0.33608(6) 0.4899(4) 0.0283(6) Uani 1 1 d . . . . .
H5AD H -0.086913 0.328076 0.543060 0.034 Uiso 1 1 calc R U . . .
C6D C 0.0145(4) 0.31349(6) 0.4154(4) 0.0334(7) Uani 1 1 d . . . . .
H6D H 0.067562 0.320919 0.357923 0.040 Uiso 1 1 calc R U . . .
C6MD C -0.1328(5) 0.29831(8) 0.3002(5) 0.0499(10) Uani 1 1 d . . . . .
H6MG H -0.196061 0.293342 0.350171 0.075 Uiso 1 1 calc R U . . .
H6MH H -0.099165 0.282674 0.266974 0.075 Uiso 1 1 calc R U . . .
H6MI H -0.197414 0.309205 0.209589 0.075 Uiso 1 1 calc R U . . .
C7D C 0.1314(4) 0.29533(6) 0.5401(4) 0.0332(7) Uani 1 1 d . . . . .
H7DA H 0.162910 0.281406 0.490872 0.040 Uiso 1 1 calc R U . . .
H7DB H 0.078748 0.287106 0.594589 0.040 Uiso 1 1 calc R U . . .
C8D C 0.2798(4) 0.30975(6) 0.6574(4) 0.0306(7) Uani 1 1 d . . . . .
H8DA H 0.336178 0.317056 0.604060 0.037 Uiso 1 1 calc R U . . .
H8DB H 0.352683 0.297423 0.737341 0.037 Uiso 1 1 calc R U . . .
C8AD C 0.2368(4) 0.33171(6) 0.7357(4) 0.0279(6) Uani 1 1 d . . . . .
H8AD H 0.184815 0.323523 0.792242 0.034 Uiso 1 1 calc R U . . .
C9D C 0.3832(4) 0.34673(6) 0.8568(4) 0.0295(7) Uani 1 1 d . . . . .
H9D H 0.346039 0.358909 0.911943 0.035 Uiso 1 1 calc R U . . .
C9MD C 0.5103(4) 0.32930(7) 0.9779(4) 0.0429(9) Uani 1 1 d . . . . .
H9MG H 0.562595 0.319368 0.930063 0.064 Uiso 1 1 calc R U . . .
H9MH H 0.460692 0.317318 1.019518 0.064 Uiso 1 1 calc R U . . .
H9MI H 0.589572 0.339968 1.062334 0.064 Uiso 1 1 calc R U . . .
C10D C 0.4486(3) 0.36281(6) 0.7719(4) 0.0297(7) Uani 1 1 d . . . . .
H10D H 0.484573 0.351356 0.712608 0.036 Uiso 1 1 calc R U . . .
O11D O 0.3342(2) 0.38101(4) 0.6710(3) 0.0304(5) Uani 1 1 d . . . . .
C12D C 0.1942(3) 0.36887(6) 0.5509(4) 0.0268(6) Uani 1 1 d . . . . .
H12D H 0.225520 0.358577 0.483621 0.032 Uiso 1 1 calc R U . . .
C12E C 0.1158(3) 0.35047(6) 0.6173(4) 0.0257(6) Uani 1 1 d . . . . .
O13D O 0.0943(2) 0.38905(4) 0.4626(3) 0.0314(5) Uani 1 1 d . . . . .
O14D O 0.5783(2) 0.37786(4) 0.8826(3) 0.0341(5) Uani 1 1 d . . . . .
C15D C 0.6944(4) 0.38404(6) 0.8480(4) 0.0329(7) Uani 1 1 d . . . . .
O16D O 0.6871(3) 0.37980(5) 0.7246(3) 0.0394(6) Uani 1 1 d . . . . .
C17D C 0.8294(4) 0.39780(7) 0.9821(5) 0.0375(8) Uani 1 1 d . . . . .
H17E H 0.824576 0.394117 1.078524 0.045 Uiso 1 1 calc R U . . .
H17F H 0.817702 0.416767 0.963863 0.045 Uiso 1 1 calc R U . . .
C18D C 0.9918(4) 0.38909(7) 1.0021(4) 0.0336(7) Uani 1 1 d . . . . .
H18E H 0.996780 0.392813 0.905773 0.040 Uiso 1 1 calc R U . . .
H18F H 1.077585 0.399059 1.087591 0.040 Uiso 1 1 calc R U . . .
C19D C 1.0184(4) 0.36048(7) 1.0378(4) 0.0318(7) Uani 1 1 d . . . . .
O20D O 0.9114(3) 0.34562(5) 1.0146(3) 0.0424(6) Uani 1 1 d . . . . .
O21D O 1.1697(3) 0.35381(5) 1.0954(3) 0.0383(6) Uani 1 1 d . . . . .
H21D H 1.178970 0.337715 1.110817 0.057 Uiso 1 1 calc R U . . .
N1P N -0.1480(4) 0.63352(7) 0.4823(4) 0.0448(8) Uani 1 1 d . . . . .
C2P C -0.0445(5) 0.62780(11) 0.4324(6) 0.0593(12) Uani 1 1 d . . . . .
H2P H 0.030436 0.640743 0.442114 0.071 Uiso 1 1 calc R U . . .
C3P C -0.0391(6) 0.60427(12) 0.3673(6) 0.0622(13) Uani 1 1 d . . . . .
H3P H 0.036408 0.601349 0.332285 0.075 Uiso 1 1 calc R U . . .
C4P C -0.1433(6) 0.58558(10) 0.3546(5) 0.0582(13) Uani 1 1 d . . . . .
H4P H -0.140190 0.569148 0.312277 0.070 Uiso 1 1 calc R U . . .
C4AP C -0.2577(5) 0.59043(7) 0.4043(4) 0.0421(8) Uani 1 1 d . . . . .
C5P C -0.3749(5) 0.57207(7) 0.3885(5) 0.0471(10) Uani 1 1 d . . . . .
H5P H -0.373210 0.555157 0.350825 0.057 Uiso 1 1 calc R U . . .
C6P C -0.4874(6) 0.57823(9) 0.4257(5) 0.0535(12) Uani 1 1 d . . . . .
H6P H -0.565164 0.565615 0.413001 0.064 Uiso 1 1 calc R U . . .
C6AP C -0.4943(5) 0.60375(9) 0.4854(4) 0.0437(9) Uani 1 1 d . . . . .
C7P C -0.6122(6) 0.61094(12) 0.5205(5) 0.0592(12) Uani 1 1 d . . . . .
H7P H -0.691201 0.598844 0.511195 0.071 Uiso 1 1 calc R U . . .
C8P C -0.6132(5) 0.63595(13) 0.5691(6) 0.0637(14) Uani 1 1 d . . . . .
H8P H -0.694505 0.641449 0.591748 0.076 Uiso 1 1 calc R U . . .
C9P C -0.4923(5) 0.65336(11) 0.5851(5) 0.0574(12) Uani 1 1 d . . . . .
H9P H -0.494762 0.670556 0.618767 0.069 Uiso 1 1 calc R U . . .
N10P N -0.3761(4) 0.64691(7) 0.5556(4) 0.0425(7) Uani 1 1 d . . . . .
C10P C -0.3771(4) 0.62223(7) 0.5061(4) 0.0360(7) Uani 1 1 d . . . . .
C11P C -0.2554(4) 0.61529(7) 0.4664(4) 0.0356(7) Uani 1 1 d . . . . .
N1Q N 0.4872(4) 0.46602(6) 1.1250(4) 0.0369(6) Uani 1 1 d . . . . .
C2Q C 0.4572(6) 0.45560(8) 0.9912(5) 0.0475(10) Uani 1 1 d . . . . .
H2Q H 0.463636 0.466433 0.916180 0.057 Uiso 1 1 calc R U . . .
C3Q C 0.4164(6) 0.42936(8) 0.9529(5) 0.0502(10) Uani 1 1 d . . . . .
H3Q H 0.397069 0.422690 0.855307 0.060 Uiso 1 1 calc R U . . .
C4Q C 0.4051(5) 0.41370(7) 1.0593(5) 0.0435(9) Uani 1 1 d . . . . .
H4Q H 0.377712 0.395913 1.036608 0.052 Uiso 1 1 calc R U . . .
C4AQ C 0.4343(4) 0.42416(6) 1.2028(4) 0.0337(7) Uani 1 1 d . . . . .
C5Q C 0.4170(4) 0.40885(7) 1.3156(4) 0.0359(7) Uani 1 1 d . . . . .
H5Q H 0.390870 0.390964 1.296073 0.043 Uiso 1 1 calc R U . . .
C6Q C 0.4376(4) 0.41957(7) 1.4492(4) 0.0350(7) Uani 1 1 d . . . . .
H6Q H 0.425362 0.409188 1.522656 0.042 Uiso 1 1 calc R U . . .
C6AQ C 0.4778(4) 0.44650(7) 1.4815(4) 0.0328(7) Uani 1 1 d . . . . .
C7Q C 0.4924(4) 0.45883(8) 1.6155(4) 0.0389(8) Uani 1 1 d . . . . .
H7Q H 0.479164 0.449099 1.690575 0.047 Uiso 1 1 calc R U . . .
C8Q C 0.5256(4) 0.48473(8) 1.6378(4) 0.0387(8) Uani 1 1 d . . . . .
H8Q H 0.533151 0.493318 1.726576 0.046 Uiso 1 1 calc R U . . .
C9Q C 0.5484(4) 0.49839(7) 1.5261(4) 0.0362(7) Uani 1 1 d . . . . .
H9Q H 0.573465 0.516341 1.542957 0.043 Uiso 1 1 calc R U . . .
N10Q N 0.5369(3) 0.48763(6) 1.3989(3) 0.0326(6) Uani 1 1 d . . . . .
C10Q C 0.5001(3) 0.46205(6) 1.3756(4) 0.0282(6) Uani 1 1 d . . . . .
C11Q C 0.4756(4) 0.45061(6) 1.2311(4) 0.0295(6) Uani 1 1 d . . . . .
N1R N 1.1700(4) 0.29952(6) 1.1253(4) 0.0422(7) Uani 1 1 d . . . . .
C2R C 1.0402(5) 0.28861(9) 1.0151(5) 0.0574(12) Uani 1 1 d . . . . .
H2R H 0.968774 0.299147 0.930895 0.069 Uiso 1 1 calc R U . . .
C3R C 1.0013(6) 0.26226(10) 1.0148(6) 0.0665(15) Uani 1 1 d . . . . .
H3R H 0.906657 0.255221 0.932327 0.080 Uiso 1 1 calc R U . . .
C4R C 1.1029(5) 0.24707(8) 1.1359(6) 0.0587(12) Uani 1 1 d . . . . .
H4R H 1.078783 0.229301 1.140043 0.070 Uiso 1 1 calc R U . . .
C4AR C 1.2431(4) 0.25793(7) 1.2542(5) 0.0402(8) Uani 1 1 d . . . . .
C5R C 1.3524(5) 0.24290(7) 1.3862(5) 0.0450(9) Uani 1 1 d . . . . .
H5R H 1.333300 0.224919 1.391094 0.054 Uiso 1 1 calc R U . . .
C6R C 1.4809(5) 0.25409(8) 1.5024(5) 0.0447(9) Uani 1 1 d . . . . .
H6R H 1.551593 0.243883 1.588772 0.054 Uiso 1 1 calc R U . . .
C6AR C 1.5138(4) 0.28110(8) 1.4987(4) 0.0360(7) Uani 1 1 d . . . . .
C7R C 1.6455(4) 0.29359(8) 1.6213(4) 0.0424(9) Uani 1 1 d . . . . .
H7R H 1.719463 0.283913 1.708715 0.051 Uiso 1 1 calc R U . . .
C8R C 1.6660(4) 0.31974(8) 1.6135(5) 0.0405(8) Uani 1 1 d . . . . .
H8R H 1.752023 0.328580 1.696249 0.049 Uiso 1 1 calc R U . . .
C9R C 1.5567(4) 0.33316(8) 1.4803(4) 0.0368(8) Uani 1 1 d . . . . .
H9R H 1.573022 0.351227 1.474692 0.044 Uiso 1 1 calc R U . . .
N10R N 1.4329(3) 0.32229(6) 1.3624(3) 0.0328(6) Uani 1 1 d . . . . .
C10R C 1.4109(4) 0.29642(7) 1.3707(4) 0.0310(7) Uani 1 1 d . . . . .
C11R C 1.2711(4) 0.28460(7) 1.2454(4) 0.0344(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 0 0.0726
-1 3 0 0.1313
1 4 0 0.0660
-1 4 2 0.0910
0 -2 -1 0.0748
-2 1 1 0.0938
-1 -4 0 0.1043
1 -4 -1 0.0815
-1 -4 1 0.0718
2 -3 -3 0.0228
0 4 0 0.1158
1 3 0 0.0349
0 -1 0 0.0916
1 -4 1 0.1248
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
C12A O1 O2 112.2(2) . . ?
C3 O2 O1 108.4(2) . . ?
O2 C3 C3M 103.9(3) . . ?
O2 C3 C4 113.3(4) . . ?
O2 C3 O13 108.5(3) . . ?
C4 C3 C3M 113.8(4) . . ?
O13 C3 C3M 106.8(4) . . ?
O13 C3 C4 110.1(3) . . ?
C3 C3M H3MA 109.5 . . ?
C3 C3M H3MB 109.5 . . ?
C3 C3M H3MC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.2(4) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C4 C5 C5A 116.1(3) . . ?
H5A C5 H5B 107.4 . . ?
C5A C5 H5A 108.3 . . ?
C5A C5 H5B 108.3 . . ?
C5 C5A H5AA 106.3 . . ?
C5 C5A C6 111.7(3) . . ?
C5 C5A C12A 112.2(3) . . ?
C6 C5A H5AA 106.3 . . ?
C6 C5A C12A 113.3(3) . . ?
C12A C5A H5AA 106.3 . . ?
C5A C6 H6 108.4 . . ?
C5A C6 C6M 111.1(3) . . ?
C6M C6 H6 108.4 . . ?
C7 C6 C5A 111.2(3) . . ?
C7 C6 H6 108.4 . . ?
C7 C6 C6M 109.2(3) . . ?
C6 C6M H6MA 109.5 . . ?
C6 C6M H6MB 109.5 . . ?
C6 C6M H6MC 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.8(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C8A 110.1(3) . . ?
H8A C8 H8B 108.1 . . ?
C8A C8 H8A 109.6 . . ?
C8A C8 H8B 109.6 . . ?
C8 C8A H8AA 107.2 . . ?
C8 C8A C9 112.9(3) . . ?
C9 C8A H8AA 107.2 . . ?
C12A C8A C8 112.0(3) . . ?
C12A C8A H8AA 107.2 . . ?
C12A C8A C9 110.1(3) . . ?
C8A C9 H9 107.7 . . ?
C9M C9 C8A 112.7(3) . . ?
C9M C9 H9 107.7 . . ?
C10 C9 C8A 109.3(3) . . ?
C10 C9 H9 107.7 . . ?
C10 C9 C9M 111.5(4) . . ?
C9 C9M H9MA 109.5 . . ?
C9 C9M H9MB 109.5 . . ?
C9 C9M H9MC 109.5 . . ?
H9MA C9M H9MB 109.5 . . ?
H9MA C9M H9MC 109.5 . . ?
H9MB C9M H9MC 109.5 . . ?
C9 C10 H10 110.9 . . ?
O11 C10 C9 111.5(4) . . ?
O11 C10 H10 110.9 . . ?
O11 C10 O14 102.8(3) . . ?
O14 C10 C9 109.6(3) . . ?
O14 C10 H10 110.9 . . ?
C10 O11 C12 113.8(3) . . ?
O11 C12 H12 108.7 . . ?
O11 C12 C12A 111.8(3) . . ?
C12A C12 H12 108.7 . . ?
O13 C12 O11 105.3(3) . . ?
O13 C12 H12 108.7 . . ?
O13 C12 C12A 113.6(3) . . ?
O1 C12A C5A 106.4(3) . . ?
O1 C12A C8A 103.5(3) . . ?
O1 C12A C12 109.7(3) . . ?
C8A C12A C5A 111.9(3) . . ?
C12 C12A C5A 113.1(3) . . ?
C12 C12A C8A 111.7(3) . . ?
C12 O13 C3 112.9(3) . . ?
C15 O14 C10 119.8(3) . . ?
O14 C15 C17 111.5(4) . . ?
O16 C15 O14 122.8(4) . . ?
O16 C15 C17 125.7(5) . . ?
C15 C17 H17A 109.3 . . ?
C15 C17 H17B 109.3 . . ?
C15 C17 C18 111.5(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.4(4) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
O20 C19 C18 124.1(5) . . ?
O20 C19 O21 122.5(5) . . ?
O21 C19 C18 113.4(4) . . ?
C19 O21 H21 109.5 . . ?
C12C O1B O2B 111.7(2) . . ?
C3B O2B O1B 108.5(2) . . ?
O2B C3B C3MB 104.5(3) . . ?
O2B C3B C4B 112.5(3) . . ?
O2B C3B O13B 108.4(3) . . ?
C3MB C3B C4B 113.4(3) . . ?
O13B C3B C3MB 107.1(3) . . ?
O13B C3B C4B 110.6(3) . . ?
C3B C3MB H3MD 109.5 . . ?
C3B C3MB H3ME 109.5 . . ?
C3B C3MB H3MF 109.5 . . ?
H3MD C3MB H3ME 109.5 . . ?
H3MD C3MB H3MF 109.5 . . ?
H3ME C3MB H3MF 109.5 . . ?
C3B C4B H4BA 108.6 . . ?
C3B C4B H4BB 108.6 . . ?
C3B C4B C5B 114.5(3) . . ?
H4BA C4B H4BB 107.6 . . ?
C5B C4B H4BA 108.6 . . ?
C5B C4B H4BB 108.6 . . ?
C4B C5B H5BA 108.3 . . ?
C4B C5B H5BB 108.3 . . ?
C4B C5B C5AB 116.1(3) . . ?
H5BA C5B H5BB 107.4 . . ?
C5AB C5B H5BA 108.3 . . ?
C5AB C5B H5BB 108.3 . . ?
C5B C5AB H5AB 105.9 . . ?
C5B C5AB C6B 111.6(3) . . ?
C5B C5AB C12C 113.2(3) . . ?
C6B C5AB H5AB 105.9 . . ?
C6B C5AB C12C 113.6(3) . . ?
C12C C5AB H5AB 105.9 . . ?
C5AB C6B H6B 108.0 . . ?
C6MB C6B C5AB 111.4(3) . . ?
C6MB C6B H6B 108.0 . . ?
C7B C6B C5AB 111.2(3) . . ?
C7B C6B H6B 108.0 . . ?
C7B C6B C6MB 110.1(3) . . ?
C6B C6MB H6MD 109.5 . . ?
C6B C6MB H6ME 109.5 . . ?
C6B C6MB H6MF 109.5 . . ?
H6MD C6MB H6ME 109.5 . . ?
H6MD C6MB H6MF 109.5 . . ?
H6ME C6MB H6MF 109.5 . . ?
C6B C7B H7BA 109.3 . . ?
C6B C7B H7BB 109.3 . . ?
C6B C7B C8B 111.6(3) . . ?
H7BA C7B H7BB 108.0 . . ?
C8B C7B H7BA 109.3 . . ?
C8B C7B H7BB 109.3 . . ?
C7B C8B H8BA 109.3 . . ?
C7B C8B H8BB 109.3 . . ?
C7B C8B C8AB 111.4(3) . . ?
H8BA C8B H8BB 108.0 . . ?
C8AB C8B H8BA 109.3 . . ?
C8AB C8B H8BB 109.3 . . ?
C8B C8AB H8AB 107.1 . . ?
C8B C8AB C9B 114.1(3) . . ?
C8B C8AB C12C 111.4(3) . . ?
C9B C8AB H8AB 107.1 . . ?
C9B C8AB C12C 109.6(3) . . ?
C12C C8AB H8AB 107.1 . . ?
C8AB C9B H9B 107.8 . . ?
C8AB C9B C9MB 112.7(3) . . ?
C9MB C9B H9B 107.8 . . ?
C10B C9B C8AB 109.5(3) . . ?
C10B C9B H9B 107.8 . . ?
C10B C9B C9MB 111.0(3) . . ?
C9B C9MB H9MD 109.5 . . ?
C9B C9MB H9ME 109.5 . . ?
C9B C9MB H9MF 109.5 . . ?
H9MD C9MB H9ME 109.5 . . ?
H9MD C9MB H9MF 109.5 . . ?
H9ME C9MB H9MF 109.5 . . ?
C9B C10B H10B 110.5 . . ?
O11B C10B C9B 111.4(2) . . ?
O11B C10B H10B 110.5 . . ?
O11B C10B O14B 105.7(3) . . ?
O14B C10B C9B 108.0(3) . . ?
O14B C10B H10B 110.5 . . ?
C10B O11B C12B 112.8(2) . . ?
O11B C12B H12B 108.6 . . ?
O11B C12B C12C 111.9(2) . . ?
C12C C12B H12B 108.6 . . ?
O13B C12B O11B 105.8(2) . . ?
O13B C12B H12B 108.6 . . ?
O13B C12B C12C 113.3(2) . . ?
O1B C12C C5AB 106.2(2) . . ?
O1B C12C C8AB 104.5(2) . . ?
O1B C12C C12B 109.7(2) . . ?
C5AB C12C C8AB 111.6(3) . . ?
C12B C12C C5AB 113.2(3) . . ?
C12B C12C C8AB 111.1(2) . . ?
C12B O13B C3B 112.9(2) . . ?
C15B O14B C10B 117.2(3) . . ?
O14B C15B C17B 109.8(3) . . ?
O16B C15B O14B 124.8(3) . . ?
O16B C15B C17B 125.3(3) . . ?
C15B C17B H17C 109.3 . . ?
C15B C17B H17D 109.3 . . ?
C15B C17B C18B 111.5(3) . . ?
H17C C17B H17D 108.0 . . ?
C18B C17B H17C 109.3 . . ?
C18B C17B H17D 109.3 . . ?
C17B C18B H18C 109.3 . . ?
C17B C18B H18D 109.3 . . ?
H18C C18B H18D 107.9 . . ?
C19B C18B C17B 111.7(3) . . ?
C19B C18B H18C 109.3 . . ?
C19B C18B H18D 109.3 . . ?
O20B C19B C18B 123.0(3) . . ?
O20B C19B O21B 124.5(3) . . ?
O21B C19B C18B 112.5(3) . . ?
C19B O21B H21B 109.5 . . ?
C12E O1D O2D 111.7(2) . . ?
C3D O2D O1D 108.1(2) . . ?
O2D C3D C3MD 104.5(3) . . ?
O2D C3D C4D 112.1(3) . . ?
O2D C3D O13D 108.4(2) . . ?
C3MD C3D C4D 113.6(3) . . ?
O13D C3D C3MD 107.6(3) . . ?
O13D C3D C4D 110.3(3) . . ?
C3D C3MD H3MG 109.5 . . ?
C3D C3MD H3MH 109.5 . . ?
C3D C3MD H3MI 109.5 . . ?
H3MG C3MD H3MH 109.5 . . ?
H3MG C3MD H3MI 109.5 . . ?
H3MH C3MD H3MI 109.5 . . ?
C3D C4D H4DA 108.7 . . ?
C3D C4D H4DB 108.7 . . ?
H4DA C4D H4DB 107.6 . . ?
C5D C4D C3D 114.1(3) . . ?
C5D C4D H4DA 108.7 . . ?
C5D C4D H4DB 108.7 . . ?
C4D C5D H5DA 108.2 . . ?
C4D C5D H5DB 108.2 . . ?
C4D C5D C5AD 116.2(3) . . ?
H5DA C5D H5DB 107.4 . . ?
C5AD C5D H5DA 108.2 . . ?
C5AD C5D H5DB 108.2 . . ?
C5D C5AD H5AD 106.3 . . ?
C5D C5AD C6D 111.3(3) . . ?
C5D C5AD C12E 113.0(3) . . ?
C6D C5AD H5AD 106.3 . . ?
C6D C5AD C12E 113.1(2) . . ?
C12E C5AD H5AD 106.3 . . ?
C5AD C6D H6D 108.3 . . ?
C6MD C6D C5AD 111.5(3) . . ?
C6MD C6D H6D 108.3 . . ?
C7D C6D C5AD 110.3(3) . . ?
C7D C6D H6D 108.3 . . ?
C7D C6D C6MD 109.9(3) . . ?
C6D C6MD H6MG 109.5 . . ?
C6D C6MD H6MH 109.5 . . ?
C6D C6MD H6MI 109.5 . . ?
H6MG C6MD H6MH 109.5 . . ?
H6MG C6MD H6MI 109.5 . . ?
H6MH C6MD H6MI 109.5 . . ?
C6D C7D H7DA 109.3 . . ?
C6D C7D H7DB 109.3 . . ?
C6D C7D C8D 111.5(3) . . ?
H7DA C7D H7DB 108.0 . . ?
C8D C7D H7DA 109.3 . . ?
C8D C7D H7DB 109.3 . . ?
C7D C8D H8DA 109.4 . . ?
C7D C8D H8DB 109.4 . . ?
C7D C8D C8AD 111.2(3) . . ?
H8DA C8D H8DB 108.0 . . ?
C8AD C8D H8DA 109.4 . . ?
C8AD C8D H8DB 109.4 . . ?
C8D C8AD H8AD 107.1 . . ?
C8D C8AD C9D 113.2(3) . . ?
C9D C8AD H8AD 107.1 . . ?
C12E C8AD C8D 111.9(3) . . ?
C12E C8AD H8AD 107.1 . . ?
C12E C8AD C9D 110.2(2) . . ?
C8AD C9D H9D 107.8 . . ?
C9MD C9D C8AD 113.3(3) . . ?
C9MD C9D H9D 107.8 . . ?
C10D C9D C8AD 108.3(3) . . ?
C10D C9D H9D 107.8 . . ?
C10D C9D C9MD 111.7(3) . . ?
C9D C9MD H9MG 109.5 . . ?
C9D C9MD H9MH 109.5 . . ?
C9D C9MD H9MI 109.5 . . ?
H9MG C9MD H9MH 109.5 . . ?
H9MG C9MD H9MI 109.5 . . ?
H9MH C9MD H9MI 109.5 . . ?
C9D C10D H10D 110.4 . . ?
O11D C10D C9D 111.3(2) . . ?
O11D C10D H10D 110.4 . . ?
O11D C10D O14D 105.7(2) . . ?
O14D C10D C9D 108.5(3) . . ?
O14D C10D H10D 110.4 . . ?
C10D O11D C12D 112.8(2) . . ?
O11D C12D H12D 108.5 . . ?
O11D C12D C12E 111.9(3) . . ?
C12E C12D H12D 108.5 . . ?
O13D C12D O11D 106.0(2) . . ?
O13D C12D H12D 108.5 . . ?
O13D C12D C12E 113.3(2) . . ?
O1D C12E C5AD 105.8(2) . . ?
O1D C12E C8AD 104.2(3) . . ?
O1D C12E C12D 109.7(2) . . ?
C8AD C12E C5AD 111.9(2) . . ?
C8AD C12E C12D 111.6(2) . . ?
C12D C12E C5AD 113.0(3) . . ?
C12D O13D C3D 113.5(2) . . ?
C15D O14D C10D 117.2(3) . . ?
O14D C15D C17D 110.8(3) . . ?
O16D C15D O14D 123.9(3) . . ?
O16D C15D C17D 125.3(3) . . ?
C15D C17D H17E 109.4 . . ?
C15D C17D H17F 109.4 . . ?
C15D C17D C18D 111.3(3) . . ?
H17E C17D H17F 108.0 . . ?
C18D C17D H17E 109.4 . . ?
C18D C17D H17F 109.4 . . ?
C17D C18D H18E 109.4 . . ?
C17D C18D H18F 109.4 . . ?
H18E C18D H18F 108.0 . . ?
C19D C18D C17D 111.3(3) . . ?
C19D C18D H18E 109.4 . . ?
C19D C18D H18F 109.4 . . ?
O20D C19D C18D 122.8(3) . . ?
O20D C19D O21D 124.7(3) . . ?
O21D C19D C18D 112.4(3) . . ?
C19D O21D H21D 109.5 . . ?
C2P N1P C11P 117.6(4) . . ?
N1P C2P H2P 117.8 . . ?
N1P C2P C3P 124.3(5) . . ?
C3P C2P H2P 117.8 . . ?
C2P C3P H3P 120.7 . . ?
C4P C3P C2P 118.6(4) . . ?
C4P C3P H3P 120.7 . . ?
C3P C4P H4P 120.0 . . ?
C3P C4P C4AP 120.1(4) . . ?
C4AP C4P H4P 120.0 . . ?
C5P C4AP C4P 123.0(4) . . ?
C11P C4AP C4P 116.9(4) . . ?
C11P C4AP C5P 120.0(4) . . ?
C4AP C5P H5P 119.6 . . ?
C6P C5P C4AP 120.8(4) . . ?
C6P C5P H5P 119.6 . . ?
C5P C6P H6P 119.1 . . ?
C5P C6P C6AP 121.8(4) . . ?
C6AP C6P H6P 119.1 . . ?
C7P C6AP C6P 123.0(4) . . ?
C7P C6AP C10P 118.2(4) . . ?
C10P C6AP C6P 118.8(4) . . ?
C6AP C7P H7P 120.6 . . ?
C8P C7P C6AP 118.8(5) . . ?
C8P C7P H7P 120.6 . . ?
C7P C8P H8P 120.3 . . ?
C7P C8P C9P 119.4(4) . . ?
C9P C8P H8P 120.3 . . ?
C8P C9P H9P 118.4 . . ?
N10P C9P C8P 123.2(5) . . ?
N10P C9P H9P 118.4 . . ?
C9P N10P C10P 116.9(4) . . ?
C6AP C10P C11P 119.0(3) . . ?
N10P C10P C6AP 123.5(4) . . ?
N10P C10P C11P 117.5(3) . . ?
N1P C11P C4AP 122.4(4) . . ?
N1P C11P C10P 117.8(3) . . ?
C4AP C11P C10P 119.7(3) . . ?
C2Q N1Q C11Q 118.0(3) . . ?
N1Q C2Q H2Q 118.1 . . ?
N1Q C2Q C3Q 123.8(4) . . ?
C3Q C2Q H2Q 118.1 . . ?
C2Q C3Q H3Q 120.8 . . ?
C4Q C3Q C2Q 118.5(4) . . ?
C4Q C3Q H3Q 120.8 . . ?
C3Q C4Q H4Q 120.3 . . ?
C3Q C4Q C4AQ 119.4(4) . . ?
C4AQ C4Q H4Q 120.3 . . ?
C4Q C4AQ C5Q 121.6(3) . . ?
C4Q C4AQ C11Q 118.0(3) . . ?
C11Q C4AQ C5Q 120.4(3) . . ?
C4AQ C5Q H5Q 119.7 . . ?
C6Q C5Q C4AQ 120.7(3) . . ?
C6Q C5Q H5Q 119.7 . . ?
C5Q C6Q H6Q 119.7 . . ?
C5Q C6Q C6AQ 120.6(3) . . ?
C6AQ C6Q H6Q 119.7 . . ?
C7Q C6AQ C6Q 122.6(3) . . ?
C7Q C6AQ C10Q 116.9(3) . . ?
C10Q C6AQ C6Q 120.5(3) . . ?
C6AQ C7Q H7Q 119.9 . . ?
C8Q C7Q C6AQ 120.2(3) . . ?
C8Q C7Q H7Q 119.9 . . ?
C7Q C8Q H8Q 120.8 . . ?
C7Q C8Q C9Q 118.4(3) . . ?
C9Q C8Q H8Q 120.8 . . ?
C8Q C9Q H9Q 118.2 . . ?
N10Q C9Q C8Q 123.7(4) . . ?
N10Q C9Q H9Q 118.2 . . ?
C9Q N10Q C10Q 117.6(3) . . ?
C6AQ C10Q C11Q 118.8(3) . . ?
N10Q C10Q C6AQ 123.3(3) . . ?
N10Q C10Q C11Q 117.8(3) . . ?
N1Q C11Q C4AQ 122.2(3) . . ?
N1Q C11Q C10Q 118.8(3) . . ?
C4AQ C11Q C10Q 118.9(3) . . ?
C2R N1R C11R 118.2(4) . . ?
N1R C2R H2R 118.1 . . ?
N1R C2R C3R 123.8(4) . . ?
C3R C2R H2R 118.1 . . ?
C2R C3R H3R 120.8 . . ?
C4R C3R C2R 118.4(4) . . ?
C4R C3R H3R 120.8 . . ?
C3R C4R H4R 120.3 . . ?
C3R C4R C4AR 119.4(4) . . ?
C4AR C4R H4R 120.3 . . ?
C4R C4AR C5R 121.6(4) . . ?
C4R C4AR C11R 118.2(4) . . ?
C11R C4AR C5R 120.1(3) . . ?
C4AR C5R H5R 119.8 . . ?
C6R C5R C4AR 120.5(4) . . ?
C6R C5R H5R 119.8 . . ?
C5R C6R H6R 119.3 . . ?
C5R C6R C6AR 121.3(4) . . ?
C6AR C6R H6R 119.3 . . ?
C7R C6AR C6R 122.6(3) . . ?
C10R C6AR C6R 120.0(3) . . ?
C10R C6AR C7R 117.4(3) . . ?
C6AR C7R H7R 120.2 . . ?
C8R C7R C6AR 119.6(3) . . ?
C8R C7R H7R 120.2 . . ?
C7R C8R H8R 120.8 . . ?
C7R C8R C9R 118.4(3) . . ?
C9R C8R H8R 120.8 . . ?
C8R C9R H9R 117.9 . . ?
N10R C9R C8R 124.2(4) . . ?
N10R C9R H9R 117.9 . . ?
C9R N10R C10R 117.6(3) . . ?
C6AR C10R C11R 119.2(3) . . ?
N10R C10R C6AR 122.8(3) . . ?
N10R C10R C11R 117.9(3) . . ?
N1R C11R C4AR 122.0(3) . . ?
N1R C11R C10R 119.0(3) . . ?
C4AR C11R C10R 118.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 O2 1.472(3) . ?
O1 C12A 1.457(4) . ?
O2 C3 1.406(5) . ?
C3 C3M 1.525(5) . ?
C3 C4 1.520(6) . ?
C3 O13 1.445(5) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C5A 1.532(5) . ?
C5A H5AA 1.0000 . ?
C5A C6 1.540(5) . ?
C5A C12A 1.545(5) . ?
C6 H6 1.0000 . ?
C6 C6M 1.541(5) . ?
C6 C7 1.509(5) . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C8A 1.538(5) . ?
C8A H8AA 1.0000 . ?
C8A C9 1.540(6) . ?
C8A C12A 1.534(5) . ?
C9 H9 1.0000 . ?
C9 C9M 1.528(6) . ?
C9 C10 1.500(6) . ?
C9M H9MA 0.9800 . ?
C9M H9MB 0.9800 . ?
C9M H9MC 0.9800 . ?
C10 H10 1.0000 . ?
C10 O11 1.414(5) . ?
C10 O14 1.438(5) . ?
O11 C12 1.433(4) . ?
C12 H12 1.0000 . ?
C12 C12A 1.530(5) . ?
C12 O13 1.405(4) . ?
O14 C15 1.347(6) . ?
C15 O16 1.202(6) . ?
C15 C17 1.490(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.497(6) . ?
C19 O20 1.189(7) . ?
C19 O21 1.320(7) . ?
O21 H21 0.8400 . ?
O1B O2B 1.472(3) . ?
O1B C12C 1.455(4) . ?
O2B C3B 1.405(4) . ?
C3B C3MB 1.513(5) . ?
C3B C4B 1.527(5) . ?
C3B O13B 1.444(4) . ?
C3MB H3MD 0.9800 . ?
C3MB H3ME 0.9800 . ?
C3MB H3MF 0.9800 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.527(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C5AB 1.530(5) . ?
C5AB H5AB 1.0000 . ?
C5AB C6B 1.541(5) . ?
C5AB C12C 1.549(4) . ?
C6B H6B 1.0000 . ?
C6B C6MB 1.536(5) . ?
C6B C7B 1.514(5) . ?
C6MB H6MD 0.9800 . ?
C6MB H6ME 0.9800 . ?
C6MB H6MF 0.9800 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.515(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C8AB 1.525(4) . ?
C8AB H8AB 1.0000 . ?
C8AB C9B 1.529(5) . ?
C8AB C12C 1.550(4) . ?
C9B H9B 1.0000 . ?
C9B C9MB 1.535(5) . ?
C9B C10B 1.507(5) . ?
C9MB H9MD 0.9800 . ?
C9MB H9ME 0.9800 . ?
C9MB H9MF 0.9800 . ?
C10B H10B 1.0000 . ?
C10B O11B 1.421(4) . ?
C10B O14B 1.429(4) . ?
O11B C12B 1.442(4) . ?
C12B H12B 1.0000 . ?
C12B C12C 1.529(4) . ?
C12B O13B 1.403(4) . ?
O14B C15B 1.356(4) . ?
C15B O16B 1.190(4) . ?
C15B C17B 1.512(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.524(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.503(5) . ?
C19B O20B 1.214(4) . ?
C19B O21B 1.322(4) . ?
O21B H21B 0.8400 . ?
O1D O2D 1.473(3) . ?
O1D C12E 1.460(4) . ?
O2D C3D 1.415(4) . ?
C3D C3MD 1.505(5) . ?
C3D C4D 1.538(4) . ?
C3D O13D 1.435(4) . ?
C3MD H3MG 0.9800 . ?
C3MD H3MH 0.9800 . ?
C3MD H3MI 0.9800 . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.536(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C5AD 1.536(4) . ?
C5AD H5AD 1.0000 . ?
C5AD C6D 1.545(5) . ?
C5AD C12E 1.548(4) . ?
C6D H6D 1.0000 . ?
C6D C6MD 1.531(5) . ?
C6D C7D 1.520(4) . ?
C6MD H6MG 0.9800 . ?
C6MD H6MH 0.9800 . ?
C6MD H6MI 0.9800 . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C7D C8D 1.524(4) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D C8AD 1.532(5) . ?
C8AD H8AD 1.0000 . ?
C8AD C9D 1.541(4) . ?
C8AD C12E 1.527(4) . ?
C9D H9D 1.0000 . ?
C9D C9MD 1.520(4) . ?
C9D C10D 1.509(5) . ?
C9MD H9MG 0.9800 . ?
C9MD H9MH 0.9800 . ?
C9MD H9MI 0.9800 . ?
C10D H10D 1.0000 . ?
C10D O11D 1.420(4) . ?
C10D O14D 1.424(4) . ?
O11D C12D 1.435(4) . ?
C12D H12D 1.0000 . ?
C12D C12E 1.536(4) . ?
C12D O13D 1.397(4) . ?
O14D C15D 1.347(4) . ?
C15D O16D 1.202(4) . ?
C15D C17D 1.507(4) . ?
C17D H17E 0.9900 . ?
C17D H17F 0.9900 . ?
C17D C18D 1.536(5) . ?
C18D H18E 0.9900 . ?
C18D H18F 0.9900 . ?
C18D C19D 1.508(5) . ?
C19D O20D 1.209(4) . ?
C19D O21D 1.322(4) . ?
O21D H21D 0.8400 . ?
N1P C2P 1.333(6) . ?
N1P C11P 1.345(5) . ?
C2P H2P 0.9500 . ?
C2P C3P 1.384(8) . ?
C3P H3P 0.9500 . ?
C3P C4P 1.348(8) . ?
C4P H4P 0.9500 . ?
C4P C4AP 1.420(7) . ?
C4AP C5P 1.418(6) . ?
C4AP C11P 1.414(5) . ?
C5P H5P 0.9500 . ?
C5P C6P 1.331(7) . ?
C6P H6P 0.9500 . ?
C6P C6AP 1.454(7) . ?
C6AP C7P 1.379(7) . ?
C6AP C10P 1.410(5) . ?
C7P H7P 0.9500 . ?
C7P C8P 1.377(8) . ?
C8P H8P 0.9500 . ?
C8P C9P 1.411(8) . ?
C9P H9P 0.9500 . ?
C9P N10P 1.320(5) . ?
N10P C10P 1.360(5) . ?
C10P C11P 1.441(5) . ?
N1Q C2Q 1.318(5) . ?
N1Q C11Q 1.357(5) . ?
C2Q H2Q 0.9500 . ?
C2Q C3Q 1.408(6) . ?
C3Q H3Q 0.9500 . ?
C3Q C4Q 1.366(6) . ?
C4Q H4Q 0.9500 . ?
C4Q C4AQ 1.407(5) . ?
C4AQ C5Q 1.434(5) . ?
C4AQ C11Q 1.409(5) . ?
C5Q H5Q 0.9500 . ?
C5Q C6Q 1.349(5) . ?
C6Q H6Q 0.9500 . ?
C6Q C6AQ 1.434(5) . ?
C6AQ C7Q 1.408(5) . ?
C6AQ C10Q 1.409(5) . ?
C7Q H7Q 0.9500 . ?
C7Q C8Q 1.365(6) . ?
C8Q H8Q 0.9500 . ?
C8Q C9Q 1.407(5) . ?
C9Q H9Q 0.9500 . ?
C9Q N10Q 1.324(5) . ?
N10Q C10Q 1.355(4) . ?
C10Q C11Q 1.449(5) . ?
N1R C2R 1.318(5) . ?
N1R C11R 1.350(5) . ?
C2R H2R 0.9500 . ?
C2R C3R 1.408(7) . ?
C3R H3R 0.9500 . ?
C3R C4R 1.364(7) . ?
C4R H4R 0.9500 . ?
C4R C4AR 1.401(5) . ?
C4AR C5R 1.439(6) . ?
C4AR C11R 1.411(5) . ?
C5R H5R 0.9500 . ?
C5R C6R 1.341(6) . ?
C6R H6R 0.9500 . ?
C6R C6AR 1.431(6) . ?
C6AR C7R 1.412(5) . ?
C6AR C10R 1.408(5) . ?
C7R H7R 0.9500 . ?
C7R C8R 1.369(6) . ?
C8R H8R 0.9500 . ?
C8R C9R 1.403(5) . ?
C9R H9R 0.9500 . ?
C9R N10R 1.319(5) . ?
N10R C10R 1.358(5) . ?
C10R C11R 1.446(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
O1 O2 C3 C3M 172.9(3) . . . . ?
O1 O2 C3 C4 48.9(4) . . . . ?
O1 O2 C3 O13 -73.7(4) . . . . ?
O2 O1 C12A C5A -106.0(3) . . . . ?
O2 O1 C12A C8A 136.0(3) . . . . ?
O2 O1 C12A C12 16.7(4) . . . . ?
O2 C3 C4 C5 -95.1(4) . . . . ?
O2 C3 O13 C12 34.7(4) . . . . ?
C3 C4 C5 C5A 57.5(5) . . . . ?
C3M C3 C4 C5 146.5(4) . . . . ?
C3M C3 O13 C12 146.2(3) . . . . ?
C4 C3 O13 C12 -89.8(4) . . . . ?
C4 C5 C5A C6 -167.6(3) . . . . ?
C4 C5 C5A C12A -39.1(5) . . . . ?
C5 C5A C6 C6M -59.0(4) . . . . ?
C5 C5A C6 C7 179.1(3) . . . . ?
C5 C5A C12A O1 71.2(3) . . . . ?
C5 C5A C12A C8A -176.4(3) . . . . ?
C5 C5A C12A C12 -49.3(4) . . . . ?
C5A C6 C7 C8 -56.4(4) . . . . ?
C6 C5A C12A O1 -161.1(3) . . . . ?
C6 C5A C12A C8A -48.7(4) . . . . ?
C6 C5A C12A C12 78.4(4) . . . . ?
C6 C7 C8 C8A 59.2(4) . . . . ?
C6M C6 C7 C8 -179.4(3) . . . . ?
C7 C8 C8A C9 178.8(3) . . . . ?
C7 C8 C8A C12A -56.3(4) . . . . ?
C8 C8A C9 C9M -52.3(5) . . . . ?
C8 C8A C9 C10 72.3(4) . . . . ?
C8 C8A C12A O1 165.4(3) . . . . ?
C8 C8A C12A C5A 51.3(4) . . . . ?
C8 C8A C12A C12 -76.7(4) . . . . ?
C8A C9 C10 O11 59.0(4) . . . . ?
C8A C9 C10 O14 172.2(3) . . . . ?
C9 C8A C12A O1 -68.1(4) . . . . ?
C9 C8A C12A C5A 177.7(3) . . . . ?
C9 C8A C12A C12 49.8(4) . . . . ?
C9 C10 O11 C12 -61.1(4) . . . . ?
C9 C10 O14 C15 125.1(4) . . . . ?
C9M C9 C10 O11 -175.7(3) . . . . ?
C9M C9 C10 O14 -62.6(4) . . . . ?
C10 O11 C12 C12A 55.8(4) . . . . ?
C10 O11 C12 O13 179.6(3) . . . . ?
C10 O14 C15 O16 1.7(7) . . . . ?
C10 O14 C15 C17 -178.7(3) . . . . ?
O11 C10 O14 C15 -116.2(4) . . . . ?
O11 C12 C12A O1 64.1(4) . . . . ?
O11 C12 C12A C5A -177.3(3) . . . . ?
O11 C12 C12A C8A -50.0(4) . . . . ?
O11 C12 O13 C3 -94.8(3) . . . . ?
C12A O1 O2 C3 44.0(4) . . . . ?
C12A C5A C6 C6M 173.0(3) . . . . ?
C12A C5A C6 C7 51.1(4) . . . . ?
C12A C8A C9 C9M -178.2(4) . . . . ?
C12A C8A C9 C10 -53.6(4) . . . . ?
C12A C12 O13 C3 27.9(4) . . . . ?
O13 C3 C4 C5 26.6(5) . . . . ?
O13 C12 C12A O1 -54.9(4) . . . . ?
O13 C12 C12A C5A 63.7(4) . . . . ?
O13 C12 C12A C8A -169.0(3) . . . . ?
O14 C10 O11 C12 -178.5(3) . . . . ?
O14 C15 C17 C18 151.2(4) . . . . ?
C15 C17 C18 C19 -60.0(5) . . . . ?
O16 C15 C17 C18 -29.2(7) . . . . ?
C17 C18 C19 O20 -6.1(7) . . . . ?
C17 C18 C19 O21 176.4(4) . . . . ?
O1B O2B C3B C3MB 172.3(2) . . . . ?
O1B O2B C3B C4B 48.8(3) . . . . ?
O1B O2B C3B O13B -73.7(3) . . . . ?
O2B O1B C12C C5AB -106.3(3) . . . . ?
O2B O1B C12C C8AB 135.6(2) . . . . ?
O2B O1B C12C C12B 16.4(3) . . . . ?
O2B C3B C4B C5B -95.1(3) . . . . ?
O2B C3B O13B C12B 33.5(3) . . . . ?
C3B C4B C5B C5AB 55.8(4) . . . . ?
C3MB C3B C4B C5B 146.6(3) . . . . ?
C3MB C3B O13B C12B 145.7(3) . . . . ?
C4B C3B O13B C12B -90.2(3) . . . . ?
C4B C5B C5AB C6B -165.9(3) . . . . ?
C4B C5B C5AB C12C -36.3(4) . . . . ?
C5B C5AB C6B C6MB -56.4(4) . . . . ?
C5B C5AB C6B C7B -179.7(3) . . . . ?
C5B C5AB C12C O1B 69.4(3) . . . . ?
C5B C5AB C12C C8AB -177.2(2) . . . . ?
C5B C5AB C12C C12B -51.0(3) . . . . ?
C5AB C6B C7B C8B -55.6(4) . . . . ?
C6B C5AB C12C O1B -162.0(3) . . . . ?
C6B C5AB C12C C8AB -48.6(3) . . . . ?
C6B C5AB C12C C12B 77.6(3) . . . . ?
C6B C7B C8B C8AB 59.3(4) . . . . ?
C6MB C6B C7B C8B -179.7(3) . . . . ?
C7B C8B C8AB C9B 178.7(3) . . . . ?
C7B C8B C8AB C12C -56.5(3) . . . . ?
C8B C8AB C9B C9MB -52.8(4) . . . . ?
C8B C8AB C9B C10B 71.2(3) . . . . ?
C8B C8AB C12C O1B 165.2(2) . . . . ?
C8B C8AB C12C C5AB 50.8(3) . . . . ?
C8B C8AB C12C C12B -76.5(3) . . . . ?
C8AB C9B C10B O11B 60.0(3) . . . . ?
C8AB C9B C10B O14B 175.7(2) . . . . ?
C9B C8AB C12C O1B -67.5(3) . . . . ?
C9B C8AB C12C C5AB 178.1(2) . . . . ?
C9B C8AB C12C C12B 50.8(3) . . . . ?
C9B C10B O11B C12B -61.3(3) . . . . ?
C9B C10B O14B C15B 143.5(3) . . . . ?
C9MB C9B C10B O11B -175.0(3) . . . . ?
C9MB C9B C10B O14B -59.3(3) . . . . ?
C10B O11B C12B C12C 56.6(3) . . . . ?
C10B O11B C12B O13B -179.6(2) . . . . ?
C10B O14B C15B O16B 9.5(5) . . . . ?
C10B O14B C15B C17B -172.9(3) . . . . ?
O11B C10B O14B C15B -97.1(3) . . . . ?
O11B C12B C12C O1B 63.9(3) . . . . ?
O11B C12B C12C C5AB -177.7(2) . . . . ?
O11B C12B C12C C8AB -51.2(3) . . . . ?
O11B C12B O13B C3B -93.8(3) . . . . ?
C12C O1B O2B C3B 44.9(3) . . . . ?
C12C C5AB C6B C6MB 174.2(3) . . . . ?
C12C C5AB C6B C7B 50.9(4) . . . . ?
C12C C8AB C9B C9MB -178.6(3) . . . . ?
C12C C8AB C9B C10B -54.5(3) . . . . ?
C12C C12B O13B C3B 29.2(4) . . . . ?
O13B C3B C4B C5B 26.2(4) . . . . ?
O13B C12B C12C O1B -55.6(3) . . . . ?
O13B C12B C12C C5AB 62.8(3) . . . . ?
O13B C12B C12C C8AB -170.7(2) . . . . ?
O14B C10B O11B C12B -178.4(2) . . . . ?
O14B C15B C17B C18B 143.4(3) . . . . ?
C15B C17B C18B C19B -60.2(4) . . . . ?
O16B C15B C17B C18B -39.0(5) . . . . ?
C17B C18B C19B O20B 14.3(5) . . . . ?
C17B C18B C19B O21B -166.2(3) . . . . ?
O1D O2D C3D C3MD 171.5(2) . . . . ?
O1D O2D C3D C4D 48.1(3) . . . . ?
O1D O2D C3D O13D -73.9(3) . . . . ?
O2D O1D C12E C5AD -107.7(2) . . . . ?
O2D O1D C12E C8AD 134.2(2) . . . . ?
O2D O1D C12E C12D 14.5(3) . . . . ?
O2D C3D C4D C5D -95.2(4) . . . . ?
O2D C3D O13D C12D 32.7(3) . . . . ?
C3D C4D C5D C5AD 56.2(4) . . . . ?
C3MD C3D C4D C5D 146.6(3) . . . . ?
C3MD C3D O13D C12D 145.3(3) . . . . ?
C4D C3D O13D C12D -90.3(3) . . . . ?
C4D C5D C5AD C6D -164.9(3) . . . . ?
C4D C5D C5AD C12E -36.5(4) . . . . ?
C5D C5AD C6D C6MD -56.5(4) . . . . ?
C5D C5AD C6D C7D -178.9(3) . . . . ?
C5D C5AD C12E O1D 69.2(3) . . . . ?
C5D C5AD C12E C8AD -177.9(3) . . . . ?
C5D C5AD C12E C12D -50.8(4) . . . . ?
C5AD C6D C7D C8D -56.5(4) . . . . ?
C6D C5AD C12E O1D -163.3(3) . . . . ?
C6D C5AD C12E C8AD -50.4(4) . . . . ?
C6D C5AD C12E C12D 76.7(3) . . . . ?
C6D C7D C8D C8AD 58.5(4) . . . . ?
C6MD C6D C7D C8D -179.9(3) . . . . ?
C7D C8D C8AD C9D 179.4(3) . . . . ?
C7D C8D C8AD C12E -55.4(4) . . . . ?
C8D C8AD C9D C9MD -53.1(4) . . . . ?
C8D C8AD C9D C10D 71.3(3) . . . . ?
C8D C8AD C12E O1D 165.0(2) . . . . ?
C8D C8AD C12E C5AD 51.1(4) . . . . ?
C8D C8AD C12E C12D -76.7(3) . . . . ?
C8AD C9D C10D O11D 60.9(3) . . . . ?
C8AD C9D C10D O14D 176.7(2) . . . . ?
C9D C8AD C12E O1D -68.1(3) . . . . ?
C9D C8AD C12E C5AD 178.0(3) . . . . ?
C9D C8AD C12E C12D 50.3(4) . . . . ?
C9D C10D O11D C12D -62.5(3) . . . . ?
C9D C10D O14D C15D 150.8(3) . . . . ?
C9MD C9D C10D O11D -173.7(3) . . . . ?
C9MD C9D C10D O14D -57.8(3) . . . . ?
C10D O11D C12D C12E 55.9(3) . . . . ?
C10D O11D C12D O13D 179.9(3) . . . . ?
C10D O14D C15D O16D 7.4(4) . . . . ?
C10D O14D C15D C17D -174.9(3) . . . . ?
O11D C10D O14D C15D -89.7(3) . . . . ?
O11D C12D C12E O1D 65.0(3) . . . . ?
O11D C12D C12E C5AD -177.2(2) . . . . ?
O11D C12D C12E C8AD -50.0(3) . . . . ?
O11D C12D O13D C3D -93.4(3) . . . . ?
C12E O1D O2D C3D 46.2(3) . . . . ?
C12E C5AD C6D C6MD 175.2(3) . . . . ?
C12E C5AD C6D C7D 52.7(4) . . . . ?
C12E C8AD C9D C9MD -179.3(3) . . . . ?
C12E C8AD C9D C10D -54.8(3) . . . . ?
C12E C12D O13D C3D 29.7(4) . . . . ?
O13D C3D C4D C5D 25.7(4) . . . . ?
O13D C12D C12E O1D -54.8(3) . . . . ?
O13D C12D C12E C5AD 63.0(4) . . . . ?
O13D C12D C12E C8AD -169.8(3) . . . . ?
O14D C10D O11D C12D 179.9(3) . . . . ?
O14D C15D C17D C18D 140.8(3) . . . . ?
C15D C17D C18D C19D -61.8(4) . . . . ?
O16D C15D C17D C18D -41.5(5) . . . . ?
C17D C18D C19D O20D 17.2(5) . . . . ?
C17D C18D C19D O21D -163.2(3) . . . . ?
N1P C2P C3P C4P -0.9(8) . . . . ?
C2P N1P C11P C4AP 2.2(6) . . . . ?
C2P N1P C11P C10P -174.1(4) . . . . ?
C2P C3P C4P C4AP 1.4(7) . . . . ?
C3P C4P C4AP C5P 177.3(4) . . . . ?
C3P C4P C4AP C11P -0.1(6) . . . . ?
C4P C4AP C5P C6P -174.7(4) . . . . ?
C4P C4AP C11P N1P -1.8(5) . . . . ?
C4P C4AP C11P C10P 174.5(3) . . . . ?
C4AP C5P C6P C6AP -0.6(6) . . . . ?
C5P C4AP C11P N1P -179.3(3) . . . . ?
C5P C4AP C11P C10P -3.0(5) . . . . ?
C5P C6P C6AP C7P 178.0(4) . . . . ?
C5P C6P C6AP C10P -0.9(6) . . . . ?
C6P C6AP C7P C8P -176.8(4) . . . . ?
C6P C6AP C10P N10P 177.5(4) . . . . ?
C6P C6AP C10P C11P 0.5(5) . . . . ?
C6AP C7P C8P C9P -1.4(7) . . . . ?
C6AP C10P C11P N1P 177.9(3) . . . . ?
C6AP C10P C11P C4AP 1.5(5) . . . . ?
C7P C6AP C10P N10P -1.4(6) . . . . ?
C7P C6AP C10P C11P -178.5(4) . . . . ?
C7P C8P C9P N10P 0.0(7) . . . . ?
C8P C9P N10P C10P 0.7(6) . . . . ?
C9P N10P C10P C6AP 0.0(6) . . . . ?
C9P N10P C10P C11P 177.1(4) . . . . ?
N10P C10P C11P N1P 0.7(5) . . . . ?
N10P C10P C11P C4AP -175.8(3) . . . . ?
C10P C6AP C7P C8P 2.0(6) . . . . ?
C11P N1P C2P C3P -0.9(7) . . . . ?
C11P C4AP C5P C6P 2.6(6) . . . . ?
N1Q C2Q C3Q C4Q 0.8(7) . . . . ?
C2Q N1Q C11Q C4AQ 0.5(5) . . . . ?
C2Q N1Q C11Q C10Q -176.9(3) . . . . ?
C2Q C3Q C4Q C4AQ 0.0(7) . . . . ?
C3Q C4Q C4AQ C5Q 177.2(4) . . . . ?
C3Q C4Q C4AQ C11Q -0.5(6) . . . . ?
C4Q C4AQ C5Q C6Q -176.6(3) . . . . ?
C4Q C4AQ C11Q N1Q 0.2(5) . . . . ?
C4Q C4AQ C11Q C10Q 177.6(3) . . . . ?
C4AQ C5Q C6Q C6AQ -0.3(5) . . . . ?
C5Q C4AQ C11Q N1Q -177.5(3) . . . . ?
C5Q C4AQ C11Q C10Q -0.1(5) . . . . ?
C5Q C6Q C6AQ C7Q 176.7(3) . . . . ?
C5Q C6Q C6AQ C10Q -1.5(5) . . . . ?
C6Q C6AQ C7Q C8Q -177.8(3) . . . . ?
C6Q C6AQ C10Q N10Q 179.5(3) . . . . ?
C6Q C6AQ C10Q C11Q 2.4(4) . . . . ?
C6AQ C7Q C8Q C9Q -1.6(5) . . . . ?
C6AQ C10Q C11Q N1Q 175.9(3) . . . . ?
C6AQ C10Q C11Q C4AQ -1.6(4) . . . . ?
C7Q C6AQ C10Q N10Q 1.2(5) . . . . ?
C7Q C6AQ C10Q C11Q -175.9(3) . . . . ?
C7Q C8Q C9Q N10Q 1.1(5) . . . . ?
C8Q C9Q N10Q C10Q 0.4(5) . . . . ?
C9Q N10Q C10Q C6AQ -1.7(5) . . . . ?
C9Q N10Q C10Q C11Q 175.5(3) . . . . ?
N10Q C10Q C11Q N1Q -1.4(4) . . . . ?
N10Q C10Q C11Q C4AQ -178.8(3) . . . . ?
C10Q C6AQ C7Q C8Q 0.4(5) . . . . ?
C11Q N1Q C2Q C3Q -1.0(6) . . . . ?
C11Q C4AQ C5Q C6Q 1.0(5) . . . . ?
N1R C2R C3R C4R 0.4(9) . . . . ?
C2R N1R C11R C4AR 1.1(6) . . . . ?
C2R N1R C11R C10R -177.5(4) . . . . ?
C2R C3R C4R C4AR -1.3(9) . . . . ?
C3R C4R C4AR C5R 178.6(5) . . . . ?
C3R C4R C4AR C11R 2.0(7) . . . . ?
C4R C4AR C5R C6R -176.0(4) . . . . ?
C4R C4AR C11R N1R -2.0(6) . . . . ?
C4R C4AR C11R C10R 176.7(4) . . . . ?
C4AR C5R C6R C6AR -0.2(6) . . . . ?
C5R C4AR C11R N1R -178.6(4) . . . . ?
C5R C4AR C11R C10R 0.1(6) . . . . ?
C5R C6R C6AR C7R 178.1(4) . . . . ?
C5R C6R C6AR C10R -0.6(6) . . . . ?
C6R C6AR C7R C8R -177.0(4) . . . . ?
C6R C6AR C10R N10R 178.0(3) . . . . ?
C6R C6AR C10R C11R 1.1(5) . . . . ?
C6AR C7R C8R C9R -1.9(6) . . . . ?
C6AR C10R C11R N1R 177.8(3) . . . . ?
C6AR C10R C11R C4AR -0.8(5) . . . . ?
C7R C6AR C10R N10R -0.7(5) . . . . ?
C7R C6AR C10R C11R -177.6(3) . . . . ?
C7R C8R C9R N10R 1.4(6) . . . . ?
C8R C9R N10R C10R -0.4(5) . . . . ?
C9R N10R C10R C6AR 0.1(5) . . . . ?
C9R N10R C10R C11R 177.1(3) . . . . ?
N10R C10R C11R N1R 0.8(5) . . . . ?
N10R C10R C11R C4AR -177.9(3) . . . . ?
C10R C6AR C7R C8R 1.6(6) . . . . ?
C11R N1R C2R C3R -0.4(8) . . . . ?
C11R C4AR C5R C6R 0.5(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 4.0002 0.4994 0.0031 -0.0351 -0.1450
-1.0016 3.0117 0.0015 0.1258 0.1521 -0.0541
1.0016 3.9882 0.4982 -0.1345 -0.1536 -0.1733
-0.9997 4.0140 1.9976 0.1967 -0.1561 -0.2225
-0.0014 -2.0016 -1.4972 -0.0482 0.2172 0.1606
-2.0013 1.0257 1.4994 0.3272 0.0087 -0.0766
-1.0011 -3.9876 0.0007 0.1532 0.0738 0.1381
1.0012 -4.0122 -0.5006 -0.1406 -0.0834 0.1168
-1.0001 -3.9864 0.9987 0.1905 -0.0859 0.0676
2.0000 -3.0273 -2.9966 -0.3755 0.2084 0.2372
-0.0008 3.9990 -0.4985 -0.0343 0.1245 -0.0746
1.0006 2.9871 -0.4998 -0.1680 -0.0052 -0.0754
0.0001 -0.9999 -0.0001 0.0039 -0.0112 0.0275
1.0027 -4.0103 0.9964 -0.0846 -0.3229 0.0111
