#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106016.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_7106016
loop_
_publ_author_name
'Nikoletta B. Bathori'
'Luigi R. Nassimbeni'
'Clive L. Oliver'
_publ_section_title
;
 Quininium mandelates - Systematic study of chiral discrimination in
 crystals of diastereomeric salts
;
_journal_name_full               Chem.Commun.
_journal_page_first              2670
_journal_paper_doi               10.1039/c0cc04279j
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C28 H32 N2 O5'
_chemical_formula_weight         476.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.635(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.4121(14)
_cell_length_b                   18.574(3)
_cell_length_c                   19.070(3)
_cell_measurement_reflns_used    7610
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.00
_cell_volume                     3598.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19770
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          1.466
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+2.0438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                7121
_reflns_number_total             7610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04279J.TXT
_cod_data_source_block           2
_cod_original_cell_volume        3598.6(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7106016
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N -0.3654(3) 0.05808(18) 0.43178(16) 0.0299(6) Uani 1 1 d . . .
C2A C -0.3441(3) 0.0764(2) 0.36904(19) 0.0295(7) Uani 1 1 d . . .
H2A H -0.4178 0.0904 0.3328 0.035 Uiso 1 1 calc R . .
C3A C -0.2199(3) 0.07671(18) 0.35153(17) 0.0246(7) Uani 1 1 d . . .
H3A H -0.2108 0.0929 0.3056 0.030 Uiso 1 1 calc R . .
C4A C -0.1122(3) 0.05354(17) 0.40118(16) 0.0203(6) Uani 1 1 d . . .
C5A C -0.0293(3) -0.00418(18) 0.52188(16) 0.0229(6) Uani 1 1 d . . .
H5A H 0.0564 -0.0102 0.5131 0.027 Uiso 1 1 calc R . .
C6A C -0.0564(3) -0.0274(2) 0.58564(17) 0.0288(7) Uani 1 1 d . . .
C7A C -0.1809(4) -0.0136(2) 0.60167(18) 0.0327(8) Uani 1 1 d . . .
H7A H -0.1956 -0.0252 0.6478 0.039 Uiso 1 1 calc R . .
C8A C -0.2790(3) 0.0162(2) 0.5515(2) 0.0310(8) Uani 1 1 d . . .
H8A H -0.3625 0.0242 0.5624 0.037 Uiso 1 1 calc R . .
C9A C 0.0231(3) 0.05497(17) 0.38225(15) 0.0182(6) Uani 1 1 d . . .
H9A H 0.0715 0.0096 0.3995 0.022 Uiso 1 1 calc R . .
C10A C 0.1000(3) 0.11994(16) 0.42024(16) 0.0182(6) Uani 1 1 d . . .
H10A H 0.0865 0.1214 0.4706 0.022 Uiso 1 1 calc R . .
N11A N 0.2458(2) 0.11230(15) 0.42415(14) 0.0204(5) Uani 1 1 d . . .
H11A H 0.270(4) 0.072(3) 0.451(2) 0.036(11) Uiso 1 1 d . . .
C12A C 0.3164(3) 0.17227(19) 0.46881(19) 0.0282(7) Uani 1 1 d . . .
H12F H 0.4124 0.1630 0.4802 0.034 Uiso 1 1 calc R . .
H12G H 0.2865 0.1759 0.5145 0.034 Uiso 1 1 calc R . .
C13A C 0.2864(4) 0.2432(2) 0.4259(3) 0.0484(11) Uani 1 1 d . . .
H13A H 0.3658 0.2551 0.4066 0.058 Uiso 1 1 calc R . .
C14A C 0.1730(4) 0.2288(2) 0.3611(2) 0.0447(11) Uani 1 1 d . . .
H14A H 0.1441 0.2751 0.3358 0.054 Uiso 1 1 calc R . .
C15A C 0.0552(3) 0.19303(18) 0.38457(18) 0.0247(6) Uani 1 1 d . . .
H15G H -0.0179 0.1856 0.3422 0.030 Uiso 1 1 calc R . .
H15F H 0.0233 0.2246 0.4190 0.030 Uiso 1 1 calc R . .
C16A C 0.2254(4) 0.1783(3) 0.3106(2) 0.0489(12) Uani 1 1 d . . .
H16G H 0.1532 0.1643 0.2699 0.059 Uiso 1 1 calc R . .
H16F H 0.2944 0.2029 0.2911 0.059 Uiso 1 1 calc R . .
C17A C 0.2818(3) 0.1121(3) 0.35215(19) 0.0377(9) Uani 1 1 d . . .
H17G H 0.2465 0.0683 0.3252 0.045 Uiso 1 1 calc R . .
H17F H 0.3788 0.1119 0.3586 0.045 Uiso 1 1 calc R . .
C18A C 0.2584(5) 0.3056(3) 0.4662(3) 0.0583(13) Uani 1 1 d . . .
H23C H 0.2581 0.3508 0.4429 0.070 Uiso 1 1 calc R . .
C19A C 0.2338(7) 0.3072(5) 0.5301(3) 0.090(2) Uani 1 1 d . . .
H24E H 0.2326 0.2638 0.5562 0.107 Uiso 1 1 calc R . .
H24F H 0.2169 0.3519 0.5506 0.107 Uiso 1 1 calc R . .
C20A C -0.2585(3) 0.03555(19) 0.48298(18) 0.0257(7) Uani 1 1 d . . .
C21A C -0.1300(3) 0.02884(17) 0.46917(17) 0.0220(6) Uani 1 1 d . . .
O22A O 0.0264(3) -0.06509(16) 0.63711(13) 0.0368(6) Uani 1 1 d . . .
C23A C 0.1445(4) -0.0904(3) 0.6201(2) 0.0474(11) Uani 1 1 d . . .
H23G H 0.1995 -0.0493 0.6132 0.071 Uiso 1 1 calc R . .
H23H H 0.1233 -0.1189 0.5758 0.071 Uiso 1 1 calc R . .
H23F H 0.1923 -0.1205 0.6595 0.071 Uiso 1 1 calc R . .
O24A O 0.0101(2) 0.06120(12) 0.30724(11) 0.0221(4) Uani 1 1 d . . .
H24A H 0.0175 0.0203 0.2897 0.027 Uiso 1 1 calc R . .
O31A O 0.3092(3) 0.01794(16) 0.52916(14) 0.0387(6) Uani 1 1 d . . .
C32A C 0.3917(3) -0.03225(19) 0.5466(2) 0.0291(7) Uani 1 1 d . . .
O33A O 0.4436(3) -0.04838(19) 0.60833(14) 0.0457(7) Uani 1 1 d . . .
C34A C 0.4224(3) -0.0774(2) 0.4844(2) 0.0373(9) Uani 1 1 d . . .
H34A H 0.5154 -0.0947 0.4978 0.045 Uiso 1 1 calc R . .
O35A O 0.4045(3) -0.03436(17) 0.41974(14) 0.0395(6) Uani 1 1 d . . .
H35A H 0.4700 -0.0073 0.4221 0.047 Uiso 1 1 calc R . .
C36A C 0.3288(3) -0.1424(2) 0.4730(2) 0.0337(8) Uani 1 1 d . . .
C37A C 0.3491(4) -0.1990(3) 0.5193(2) 0.0434(10) Uani 1 1 d . . .
H37A H 0.4250 -0.1996 0.5574 0.052 Uiso 1 1 calc R . .
C38A C 0.2605(5) -0.2560(3) 0.5118(2) 0.0532(12) Uani 1 1 d . . .
H38A H 0.2756 -0.2950 0.5448 0.064 Uiso 1 1 calc R . .
C39A C 0.1507(5) -0.2558(3) 0.4563(2) 0.0534(12) Uani 1 1 d . . .
H39A H 0.0896 -0.2944 0.4512 0.064 Uiso 1 1 calc R . .
C40A C 0.1300(4) -0.1993(2) 0.4084(2) 0.0421(9) Uani 1 1 d . . .
H40A H 0.0549 -0.1995 0.3697 0.051 Uiso 1 1 calc R . .
C41A C 0.2183(3) -0.1419(2) 0.4160(2) 0.0325(8) Uani 1 1 d . . .
H41A H 0.2035 -0.1029 0.3829 0.039 Uiso 1 1 calc R . .
N1B N -0.0891(3) 0.09633(17) 0.76011(17) 0.0324(7) Uani 1 1 d . . .
C2B C -0.0593(3) 0.1342(2) 0.7082(2) 0.0317(8) Uani 1 1 d . . .
H2B H -0.1238 0.1664 0.6828 0.038 Uiso 1 1 calc R . .
C3B C 0.0619(3) 0.13047(19) 0.68745(18) 0.0270(7) Uani 1 1 d . . .
H3B H 0.0770 0.1593 0.6489 0.032 Uiso 1 1 calc R . .
C4B C 0.1579(3) 0.08533(18) 0.72273(17) 0.0218(6) Uani 1 1 d . . .
C5B C 0.2229(3) -0.00722(18) 0.82069(16) 0.0220(6) Uani 1 1 d . . .
H5B H 0.3080 -0.0126 0.8109 0.026 Uiso 1 1 calc R . .
C6B C 0.1878(3) -0.04758(19) 0.87375(17) 0.0259(7) Uani 1 1 d . . .
C7B C 0.0606(3) -0.0394(2) 0.88928(19) 0.0323(8) Uani 1 1 d . . .
H7B H 0.0374 -0.0671 0.9265 0.039 Uiso 1 1 calc R . .
C8B C -0.0264(3) 0.0072(2) 0.85169(19) 0.0318(8) Uani 1 1 d . . .
H8B H -0.1109 0.0116 0.8625 0.038 Uiso 1 1 calc R . .
C9B C 0.2896(3) 0.08254(17) 0.70008(16) 0.0197(6) Uani 1 1 d . . .
H9B H 0.3237 0.0320 0.7039 0.024 Uiso 1 1 calc R . .
C10B C 0.3869(3) 0.13155(17) 0.75015(16) 0.0191(6) Uani 1 1 d . . .
H10B H 0.3742 0.1240 0.8001 0.023 Uiso 1 1 calc R . .
N11B N 0.5282(2) 0.11263(16) 0.74972(14) 0.0200(5) Uani 1 1 d . . .
H11B H 0.531(3) 0.069(2) 0.7573(19) 0.015(9) Uiso 1 1 d . . .
C12B C 0.6179(3) 0.14917(18) 0.81200(18) 0.0239(7) Uani 1 1 d . . .
H12J H 0.7106 0.1374 0.8119 0.029 Uiso 1 1 calc R . .
H12I H 0.5989 0.1316 0.8577 0.029 Uiso 1 1 calc R . .
C13B C 0.5976(3) 0.23127(18) 0.80637(18) 0.0241(6) Uani 1 1 d . . .
H13B H 0.6842 0.2542 0.8058 0.029 Uiso 1 1 calc R . .
C14B C 0.5025(3) 0.24709(18) 0.73400(17) 0.0239(6) Uani 1 1 d . . .
H14B H 0.4919 0.3003 0.7272 0.029 Uiso 1 1 calc R . .
C15B C 0.3682(3) 0.21268(17) 0.73280(17) 0.0230(6) Uani 1 1 d . . .
H15J H 0.3097 0.2191 0.6848 0.028 Uiso 1 1 calc R . .
H15I H 0.3268 0.2364 0.7688 0.028 Uiso 1 1 calc R . .
C16B C 0.5594(3) 0.2152(2) 0.67332(18) 0.0284(7) Uani 1 1 d . . .
H16J H 0.6481 0.2354 0.6752 0.034 Uiso 1 1 calc R . .
H16I H 0.5023 0.2278 0.6263 0.034 Uiso 1 1 calc R . .
C17B C 0.5683(3) 0.13292(19) 0.68161(18) 0.0252(7) Uani 1 1 d . . .
H17I H 0.5094 0.1095 0.6401 0.030 Uiso 1 1 calc R . .
H17J H 0.6595 0.1167 0.6834 0.030 Uiso 1 1 calc R . .
C18B C 0.5489(4) 0.2614(2) 0.86875(19) 0.0319(7) Uani 1 1 d . . .
H18B H 0.4803 0.2359 0.8837 0.038 Uiso 1 1 calc R . .
C19B C 0.5931(5) 0.3196(2) 0.9043(2) 0.0419(9) Uani 1 1 d . . .
H19J H 0.6617 0.3466 0.8911 0.050 Uiso 1 1 calc R . .
H19I H 0.5568 0.3351 0.9433 0.050 Uiso 1 1 calc R . .
C20B C 0.0049(3) 0.05005(19) 0.79621(18) 0.0264(7) Uani 1 1 d . . .
C21B C 0.1325(3) 0.04270(18) 0.78021(16) 0.0221(6) Uani 1 1 d . . .
O22B O 0.2639(2) -0.09761(15) 0.91538(13) 0.0313(5) Uani 1 1 d . . .
C23B C 0.3874(3) -0.1137(2) 0.89737(19) 0.0326(8) Uani 1 1 d . . .
H23J H 0.4424 -0.0703 0.9032 0.049 Uiso 1 1 calc R . .
H23K H 0.3720 -0.1301 0.8474 0.049 Uiso 1 1 calc R . .
H23I H 0.4323 -0.1517 0.9292 0.049 Uiso 1 1 calc R . .
O24B O 0.2734(2) 0.10698(15) 0.62824(12) 0.0289(5) Uani 1 1 d . . .
H24B H 0.2903 0.0732 0.6023 0.035 Uiso 1 1 calc R . .
O31B O 0.5422(2) -0.02297(13) 0.78967(14) 0.0303(5) Uani 1 1 d . . .
C32B C 0.6341(3) -0.06349(16) 0.81918(17) 0.0207(6) Uani 1 1 d . . .
O33B O 0.6911(2) -0.06363(13) 0.88399(12) 0.0273(5) Uani 1 1 d . . .
C34B C 0.6784(3) -0.12160(19) 0.77141(17) 0.0258(7) Uani 1 1 d . . .
H34B H 0.7728 -0.1330 0.7925 0.031 Uiso 1 1 calc R . .
O35B O 0.6696(3) -0.0990(2) 0.70099(15) 0.0488(7) Uani 1 1 d . . .
H35B H 0.5984 -0.0768 0.6865 0.059 Uiso 1 1 calc R . .
C36B C 0.5988(3) -0.18885(18) 0.77642(17) 0.0236(6) Uani 1 1 d . . .
C37B C 0.6426(4) -0.2395(2) 0.82992(17) 0.0291(7) Uani 1 1 d . . .
H37B H 0.727(4) -0.227(2) 0.861(2) 0.026(9) Uiso 1 1 d . . .
C38B C 0.5707(5) -0.3008(2) 0.8345(2) 0.0381(9) Uani 1 1 d . . .
H38B H 0.609(4) -0.336(3) 0.876(2) 0.042(12) Uiso 1 1 d . . .
C39B C 0.4537(4) -0.3134(2) 0.7854(2) 0.0373(9) Uani 1 1 d . . .
H39B H 0.403(5) -0.362(3) 0.787(2) 0.045(12) Uiso 1 1 d . . .
C40B C 0.4087(4) -0.2633(2) 0.7319(2) 0.0358(8) Uani 1 1 d . . .
H40B H 0.332(5) -0.272(3) 0.697(3) 0.047(13) Uiso 1 1 d . . .
C41B C 0.4800(3) -0.20092(19) 0.72748(18) 0.0274(7) Uani 1 1 d . . .
H41B H 0.445(3) -0.165(2) 0.6916(19) 0.015(8) Uiso 1 1 d . . .
N1C N 0.2662(3) 0.04327(16) 1.07447(15) 0.0263(6) Uani 1 1 d . . .
C2C C 0.2943(3) 0.06383(19) 1.01382(18) 0.0259(7) Uani 1 1 d . . .
H2C H 0.2238 0.0808 0.9771 0.031 Uiso 1 1 calc R . .
C3C C 0.4207(3) 0.06277(17) 0.99889(16) 0.0226(6) Uani 1 1 d . . .
H3C H 0.4339 0.0800 0.9541 0.027 Uiso 1 1 calc R . .
C4C C 0.5254(3) 0.03654(16) 1.04957(16) 0.0191(6) Uani 1 1 d . . .
C5C C 0.5965(3) -0.02305(16) 1.17007(16) 0.0195(6) Uani 1 1 d . . .
H5C H 0.6842 -0.0280 1.1641 0.023 Uiso 1 1 calc R . .
C6C C 0.5622(3) -0.04741(17) 1.23160(17) 0.0228(6) Uani 1 1 d . . .
C7C C 0.4334(3) -0.03806(19) 1.24282(17) 0.0254(7) Uani 1 1 d . . .
H7C H 0.4128 -0.0535 1.2866 0.031 Uiso 1 1 calc R . .
C8C C 0.3396(3) -0.00725(18) 1.19144(18) 0.0253(7) Uani 1 1 d . . .
H8C H 0.2534 -0.0011 1.1995 0.030 Uiso 1 1 calc R . .
C9C C 0.6623(3) 0.03647(16) 1.03311(15) 0.0178(6) Uani 1 1 d . . .
H9C H 0.7053 -0.0112 1.0468 0.021 Uiso 1 1 calc R . .
C10C C 0.7458(3) 0.09672(16) 1.07719(16) 0.0180(6) Uani 1 1 d . . .
H10C H 0.7327 0.0936 1.1275 0.022 Uiso 1 1 calc R . .
N11C N 0.8908(2) 0.08641(16) 1.08020(14) 0.0215(5) Uani 1 1 d . . .
H11C H 0.913(4) 0.046(3) 1.094(2) 0.027(10) Uiso 1 1 d . . .
C12C C 0.9692(3) 0.13428(18) 1.13718(17) 0.0234(6) Uani 1 1 d . . .
H12L H 1.0643 0.1278 1.1390 0.028 Uiso 1 1 calc R . .
H12K H 0.9526 0.1207 1.1846 0.028 Uiso 1 1 calc R . .
C13C C 0.9310(3) 0.21403(19) 1.12115(18) 0.0276(7) Uani 1 1 d . . .
H13C H 1.0120 0.2407 1.1164 0.033 Uiso 1 1 calc R . .
C14C C 0.8327(3) 0.21650(19) 1.04751(18) 0.0269(7) Uani 1 1 d . . .
H17A H 0.8088 0.2676 1.0341 0.032 Uiso 1 1 calc R . .
C15C C 0.7081(3) 0.17332(17) 1.04995(17) 0.0217(6) Uani 1 1 d . . .
H15K H 0.6503 0.1711 1.0013 0.026 Uiso 1 1 calc R . .
H15L H 0.6590 0.1974 1.0823 0.026 Uiso 1 1 calc R . .
C16C C 0.8982(4) 0.1826(2) 0.99158(19) 0.0353(8) Uani 1 1 d . . .
H16L H 0.9804 0.2088 0.9902 0.042 Uiso 1 1 calc R . .
H16K H 0.8388 0.1861 0.9435 0.042 Uiso 1 1 calc R . .
C17C C 0.9298(3) 0.1025(2) 1.01052(18) 0.0313(8) Uani 1 1 d . . .
H17K H 0.8805 0.0711 0.9719 0.038 Uiso 1 1 calc R . .
H17L H 1.0251 0.0934 1.0154 0.038 Uiso 1 1 calc R . .
C18C C 0.8798(4) 0.2480(2) 1.18096(19) 0.0365(8) Uani 1 1 d . . .
H18C H 0.8041 0.2273 1.1930 0.044 Uiso 1 1 calc R . .
C19C C 0.9324(5) 0.3041(3) 1.2175(3) 0.0551(13) Uani 1 1 d . . .
H19L H 1.0082 0.3261 1.2068 0.066 Uiso 1 1 calc R . .
H19K H 0.8948 0.3229 1.2548 0.066 Uiso 1 1 calc R . .
C20C C 0.3681(3) 0.01618(17) 1.12535(17) 0.0221(6) Uani 1 1 d . . .
C21C C 0.4991(3) 0.00964(16) 1.11561(16) 0.0204(6) Uani 1 1 d . . .
O22C O 0.6443(2) -0.08344(14) 1.28598(12) 0.0282(5) Uani 1 1 d . . .
C23C C 0.7729(3) -0.0985(2) 1.27616(19) 0.0316(7) Uani 1 1 d . . .
H23M H 0.8169 -0.0533 1.2689 0.047 Uiso 1 1 calc R . .
H23N H 0.7672 -0.1295 1.2340 0.047 Uiso 1 1 calc R . .
H23L H 0.8235 -0.1230 1.3188 0.047 Uiso 1 1 calc R . .
O24C O 0.6555(2) 0.04923(13) 0.95978(11) 0.0230(4) Uani 1 1 d . . .
H24C H 0.6598 0.0099 0.9387 0.028 Uiso 1 1 calc R . .
O31C O 1.0666(2) -0.06676(14) 1.26003(13) 0.0295(5) Uani 1 1 d . . .
C32C C 1.0153(3) -0.07263(19) 1.19435(18) 0.0260(7) Uani 1 1 d . . .
O33C O 0.9345(2) -0.03039(13) 1.15786(13) 0.0313(5) Uani 1 1 d . . .
C34C C 1.0594(3) -0.1395(2) 1.1575(2) 0.0347(8) Uani 1 1 d . . .
H34C H 1.1141 -0.1227 1.1236 0.042 Uiso 1 1 calc R . .
O35C O 1.1388(3) -0.18371(19) 1.20999(18) 0.0541(9) Uani 1 1 d . . .
H35C H 1.1466 -0.1647 1.2507 0.065 Uiso 1 1 calc R . .
C36C C 0.9430(3) -0.1803(2) 1.11459(18) 0.0277(7) Uani 1 1 d . . .
C37C C 0.9048(4) -0.2451(2) 1.13886(18) 0.0298(7) Uani 1 1 d . . .
H37C H 0.9538 -0.2652 1.1824 0.036 Uiso 1 1 calc R . .
C38C C 0.7956(4) -0.2811(2) 1.1002(2) 0.0341(8) Uani 1 1 d . . .
H38C H 0.7700 -0.3258 1.1173 0.041 Uiso 1 1 calc R . .
C39C C 0.7237(4) -0.2524(2) 1.03693(19) 0.0332(8) Uani 1 1 d . . .
H39C H 0.6486 -0.2771 1.0106 0.040 Uiso 1 1 calc R . .
C40C C 0.7612(4) -0.1877(2) 1.01203(19) 0.0339(8) Uani 1 1 d . . .
H40C H 0.7112 -0.1676 0.9688 0.041 Uiso 1 1 calc R . .
C41C C 0.8712(4) -0.15205(19) 1.04977(19) 0.0314(7) Uani 1 1 d . . .
H41C H 0.8982 -0.1083 1.0316 0.038 Uiso 1 1 calc R . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C2A N1A C20A 117.0(3) . . ?
N1A C2A C3A 124.6(3) . . ?
N1A C2A H2A 117.7 . . ?
C3A C2A H2A 117.7 . . ?
C4A C3A C2A 119.5(3) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C21A 118.7(3) . . ?
C3A C4A C9A 119.3(3) . . ?
C21A C4A C9A 122.0(3) . . ?
C6A C5A C21A 119.8(3) . . ?
C6A C5A H5A 120.1 . . ?
C21A C5A H5A 120.1 . . ?
O22A C6A C5A 125.6(3) . . ?
O22A C6A C7A 113.9(3) . . ?
C5A C6A C7A 120.5(3) . . ?
C8A C7A C6A 120.3(3) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C7A C8A C20A 120.9(3) . . ?
C7A C8A H8A 119.6 . . ?
C20A C8A H8A 119.6 . . ?
O24A C9A C4A 110.6(2) . . ?
O24A C9A C10A 109.7(2) . . ?
C4A C9A C10A 108.3(2) . . ?
O24A C9A H9A 109.4 . . ?
C4A C9A H9A 109.4 . . ?
C10A C9A H9A 109.4 . . ?
N11A C10A C9A 111.3(2) . . ?
N11A C10A C15A 107.9(2) . . ?
C9A C10A C15A 114.0(2) . . ?
N11A C10A H10A 107.8 . . ?
C9A C10A H10A 107.8 . . ?
C15A C10A H10A 107.8 . . ?
C12A N11A C17A 109.4(3) . . ?
C12A N11A C10A 108.8(2) . . ?
C17A N11A C10A 113.9(2) . . ?
C12A N11A H11A 104(3) . . ?
C17A N11A H11A 115(3) . . ?
C10A N11A H11A 105(3) . . ?
N11A C12A C13A 108.4(3) . . ?
N11A C12A H12F 110.0 . . ?
C13A C12A H12F 110.0 . . ?
N11A C12A H12G 110.0 . . ?
C13A C12A H12G 110.0 . . ?
H12F C12A H12G 108.4 . . ?
C18A C13A C14A 110.9(4) . . ?
C18A C13A C12A 116.0(4) . . ?
C14A C13A C12A 108.0(3) . . ?
C18A C13A H13A 107.2 . . ?
C14A C13A H13A 107.2 . . ?
C12A C13A H13A 107.2 . . ?
C16A C14A C13A 107.3(4) . . ?
C16A C14A C15A 109.5(3) . . ?
C13A C14A C15A 111.2(3) . . ?
C16A C14A H14A 109.6 . . ?
C13A C14A H14A 109.6 . . ?
C15A C14A H14A 109.6 . . ?
C10A C15A C14A 108.9(3) . . ?
C10A C15A H15G 109.9 . . ?
C14A C15A H15G 109.9 . . ?
C10A C15A H15F 109.9 . . ?
C14A C15A H15F 109.9 . . ?
H15G C15A H15F 108.3 . . ?
C17A C16A C14A 108.7(3) . . ?
C17A C16A H16G 109.9 . . ?
C14A C16A H16G 109.9 . . ?
C17A C16A H16F 109.9 . . ?
C14A C16A H16F 109.9 . . ?
H16G C16A H16F 108.3 . . ?
N11A C17A C16A 109.4(3) . . ?
N11A C17A H17G 109.8 . . ?
C16A C17A H17G 109.8 . . ?
N11A C17A H17F 109.8 . . ?
C16A C17A H17F 109.8 . . ?
H17G C17A H17F 108.2 . . ?
C19A C18A C13A 128.2(6) . . ?
C19A C18A H23C 115.9 . . ?
C13A C18A H23C 115.9 . . ?
C18A C19A H24E 120.0 . . ?
C18A C19A H24F 120.0 . . ?
H24E C19A H24F 120.0 . . ?
N1A C20A C8A 118.0(3) . . ?
N1A C20A C21A 122.9(3) . . ?
C8A C20A C21A 119.1(3) . . ?
C5A C21A C20A 119.0(3) . . ?
C5A C21A C4A 124.0(3) . . ?
C20A C21A C4A 117.0(3) . . ?
C6A O22A C23A 116.9(3) . . ?
O22A C23A H23G 109.5 . . ?
O22A C23A H23H 109.5 . . ?
H23G C23A H23H 109.5 . . ?
O22A C23A H23F 109.5 . . ?
H23G C23A H23F 109.5 . . ?
H23H C23A H23F 109.5 . . ?
C9A O24A H24A 109.5 . . ?
O33A C32A O31A 124.6(4) . . ?
O33A C32A C34A 119.1(3) . . ?
O31A C32A C34A 116.3(3) . . ?
O35A C34A C36A 110.8(3) . . ?
O35A C34A C32A 110.2(3) . . ?
C36A C34A C32A 107.7(3) . . ?
O35A C34A H34A 109.4 . . ?
C36A C34A H34A 109.4 . . ?
C32A C34A H34A 109.4 . . ?
C34A O35A H35A 109.5 . . ?
C37A C36A C41A 119.7(4) . . ?
C37A C36A C34A 120.8(3) . . ?
C41A C36A C34A 119.5(4) . . ?
C36A C37A C38A 121.0(4) . . ?
C36A C37A H37A 119.5 . . ?
C38A C37A H37A 119.5 . . ?
C39A C38A C37A 119.9(4) . . ?
C39A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
C40A C39A C38A 119.6(4) . . ?
C40A C39A H39A 120.2 . . ?
C38A C39A H39A 120.2 . . ?
C39A C40A C41A 120.7(4) . . ?
C39A C40A H40A 119.7 . . ?
C41A C40A H40A 119.7 . . ?
C40A C41A C36A 119.1(4) . . ?
C40A C41A H41A 120.5 . . ?
C36A C41A H41A 120.5 . . ?
C2B N1B C20B 117.2(3) . . ?
N1B C2B C3B 124.3(3) . . ?
N1B C2B H2B 117.8 . . ?
C3B C2B H2B 117.8 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C3B C4B C21B 118.8(3) . . ?
C3B C4B C9B 119.2(3) . . ?
C21B C4B C9B 122.0(3) . . ?
C6B C5B C21B 120.3(3) . . ?
C6B C5B H5B 119.9 . . ?
C21B C5B H5B 119.9 . . ?
O22B C6B C5B 126.0(3) . . ?
O22B C6B C7B 113.7(3) . . ?
C5B C6B C7B 120.3(3) . . ?
C8B C7B C6B 120.5(3) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C7B C8B C20B 121.5(3) . . ?
C7B C8B H8B 119.3 . . ?
C20B C8B H8B 119.3 . . ?
O24B C9B C4B 109.8(2) . . ?
O24B C9B C10B 109.6(2) . . ?
C4B C9B C10B 108.4(2) . . ?
O24B C9B H9B 109.7 . . ?
C4B C9B H9B 109.7 . . ?
C10B C9B H9B 109.7 . . ?
N11B C10B C9B 111.7(2) . . ?
N11B C10B C15B 107.6(2) . . ?
C9B C10B C15B 114.3(2) . . ?
N11B C10B H10B 107.7 . . ?
C9B C10B H10B 107.7 . . ?
C15B C10B H10B 107.7 . . ?
C17B N11B C12B 109.2(2) . . ?
C17B N11B C10B 113.7(2) . . ?
C12B N11B C10B 109.2(2) . . ?
C17B N11B H11B 113(2) . . ?
C12B N11B H11B 108(2) . . ?
C10B N11B H11B 103(2) . . ?
N11B C12B C13B 109.8(3) . . ?
N11B C12B H12J 109.7 . . ?
C13B C12B H12J 109.7 . . ?
N11B C12B H12I 109.7 . . ?
C13B C12B H12I 109.7 . . ?
H12J C12B H12I 108.2 . . ?
C18B C13B C14B 112.2(3) . . ?
C18B C13B C12B 112.2(3) . . ?
C14B C13B C12B 107.6(3) . . ?
C18B C13B H13B 108.2 . . ?
C14B C13B H13B 108.2 . . ?
C12B C13B H13B 108.2 . . ?
C16B C14B C15B 109.3(3) . . ?
C16B C14B C13B 108.9(3) . . ?
C15B C14B C13B 109.8(2) . . ?
C16B C14B H14B 109.6 . . ?
C15B C14B H14B 109.6 . . ?
C13B C14B H14B 109.6 . . ?
C14B C15B C10B 109.4(2) . . ?
C14B C15B H15J 109.8 . . ?
C10B C15B H15J 109.8 . . ?
C14B C15B H15I 109.8 . . ?
C10B C15B H15I 109.8 . . ?
H15J C15B H15I 108.3 . . ?
C14B C16B C17B 109.4(3) . . ?
C14B C16B H16J 109.8 . . ?
C17B C16B H16J 109.8 . . ?
C14B C16B H16I 109.8 . . ?
C17B C16B H16I 109.8 . . ?
H16J C16B H16I 108.3 . . ?
N11B C17B C16B 108.5(3) . . ?
N11B C17B H17I 110.0 . . ?
C16B C17B H17I 110.0 . . ?
N11B C17B H17J 110.0 . . ?
C16B C17B H17J 110.0 . . ?
H17I C17B H17J 108.4 . . ?
C19B C18B C13B 125.3(4) . . ?
C19B C18B H18B 117.3 . . ?
C13B C18B H18B 117.3 . . ?
C18B C19B H19J 120.0 . . ?
C18B C19B H19I 120.0 . . ?
H19J C19B H19I 120.0 . . ?
N1B C20B C8B 118.2(3) . . ?
N1B C20B C21B 123.2(3) . . ?
C8B C20B C21B 118.7(3) . . ?
C5B C21B C4B 124.6(3) . . ?
C5B C21B C20B 118.8(3) . . ?
C4B C21B C20B 116.6(3) . . ?
C6B O22B C23B 116.3(3) . . ?
O22B C23B H23J 109.5 . . ?
O22B C23B H23K 109.5 . . ?
H23J C23B H23K 109.5 . . ?
O22B C23B H23I 109.5 . . ?
H23J C23B H23I 109.5 . . ?
H23K C23B H23I 109.5 . . ?
C9B O24B H24B 109.5 . . ?
O33B C32B O31B 126.7(3) . . ?
O33B C32B C34B 116.2(3) . . ?
O31B C32B C34B 117.0(3) . . ?
O35B C34B C36B 112.8(3) . . ?
O35B C34B C32B 113.0(3) . . ?
C36B C34B C32B 107.4(2) . . ?
O35B C34B H34B 107.8 . . ?
C36B C34B H34B 107.8 . . ?
C32B C34B H34B 107.8 . . ?
C34B O35B H35B 109.5 . . ?
C37B C36B C41B 118.9(3) . . ?
C37B C36B C34B 120.5(3) . . ?
C41B C36B C34B 120.6(3) . . ?
C38B C37B C36B 120.7(3) . . ?
C38B C37B H37B 125(2) . . ?
C36B C37B H37B 114(2) . . ?
C37B C38B C39B 120.5(4) . . ?
C37B C38B H38B 117(3) . . ?
C39B C38B H38B 123(3) . . ?
C40B C39B C38B 119.4(4) . . ?
C40B C39B H39B 120(3) . . ?
C38B C39B H39B 120(3) . . ?
C39B C40B C41B 120.4(4) . . ?
C39B C40B H40B 121(3) . . ?
C41B C40B H40B 119(3) . . ?
C40B C41B C36B 120.0(3) . . ?
C40B C41B H41B 120(2) . . ?
C36B C41B H41B 120(2) . . ?
C2C N1C C20C 116.5(3) . . ?
N1C C2C C3C 125.0(3) . . ?
N1C C2C H2C 117.5 . . ?
C3C C2C H2C 117.5 . . ?
C4C C3C C2C 119.7(3) . . ?
C4C C3C H3C 120.2 . . ?
C2C C3C H3C 120.2 . . ?
C3C C4C C21C 117.7(3) . . ?
C3C C4C C9C 119.2(3) . . ?
C21C C4C C9C 123.1(3) . . ?
C6C C5C C21C 119.2(3) . . ?
C6C C5C H5C 120.4 . . ?
C21C C5C H5C 120.4 . . ?
O22C C6C C5C 125.0(3) . . ?
O22C C6C C7C 113.7(3) . . ?
C5C C6C C7C 121.3(3) . . ?
C8C C7C C6C 120.1(3) . . ?
C8C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C7C C8C C20C 120.9(3) . . ?
C7C C8C H8C 119.5 . . ?
C20C C8C H8C 119.5 . . ?
O24C C9C C4C 111.0(2) . . ?
O24C C9C C10C 108.6(2) . . ?
C4C C9C C10C 109.1(2) . . ?
O24C C9C H9C 109.4 . . ?
C4C C9C H9C 109.4 . . ?
C10C C9C H9C 109.4 . . ?
N11C C10C C15C 108.0(2) . . ?
N11C C10C C9C 111.5(2) . . ?
C15C C10C C9C 114.5(2) . . ?
N11C C10C H10C 107.5 . . ?
C15C C10C H10C 107.5 . . ?
C9C C10C H10C 107.5 . . ?
C12C N11C C17C 108.2(3) . . ?
C12C N11C C10C 109.5(2) . . ?
C17C N11C C10C 113.8(2) . . ?
C12C N11C H11C 104(3) . . ?
C17C N11C H11C 111(3) . . ?
C10C N11C H11C 110(3) . . ?
N11C C12C C13C 110.4(2) . . ?
N11C C12C H12L 109.6 . . ?
C13C C12C H12L 109.6 . . ?
N11C C12C H12K 109.6 . . ?
C13C C12C H12K 109.6 . . ?
H12L C12C H12K 108.1 . . ?
C18C C13C C14C 113.8(3) . . ?
C18C C13C C12C 111.8(3) . . ?
C14C C13C C12C 107.4(3) . . ?
C18C C13C H13C 107.9 . . ?
C14C C13C H13C 107.9 . . ?
C12C C13C H13C 107.9 . . ?
C16C C14C C15C 108.4(3) . . ?
C16C C14C C13C 108.4(3) . . ?
C15C C14C C13C 110.7(3) . . ?
C16C C14C H17A 109.8 . . ?
C15C C14C H17A 109.8 . . ?
C13C C14C H17A 109.8 . . ?
C14C C15C C10C 109.8(2) . . ?
C14C C15C H15K 109.7 . . ?
C10C C15C H15K 109.7 . . ?
C14C C15C H15L 109.7 . . ?
C10C C15C H15L 109.7 . . ?
H15K C15C H15L 108.2 . . ?
C14C C16C C17C 109.8(3) . . ?
C14C C16C H16L 109.7 . . ?
C17C C16C H16L 109.7 . . ?
C14C C16C H16K 109.7 . . ?
C17C C16C H16K 109.7 . . ?
H16L C16C H16K 108.2 . . ?
N11C C17C C16C 108.2(3) . . ?
N11C C17C H17K 110.1 . . ?
C16C C17C H17K 110.1 . . ?
N11C C17C H17L 110.1 . . ?
C16C C17C H17L 110.1 . . ?
H17K C17C H17L 108.4 . . ?
C19C C18C C13C 124.4(4) . . ?
C19C C18C H18C 117.8 . . ?
C13C C18C H18C 117.8 . . ?
C18C C19C H19L 120.0 . . ?
C18C C19C H19K 120.0 . . ?
H19L C19C H19K 120.0 . . ?
N1C C20C C21C 123.8(3) . . ?
N1C C20C C8C 117.4(3) . . ?
C21C C20C C8C 118.8(3) . . ?
C5C C21C C20C 119.6(3) . . ?
C5C C21C C4C 123.2(3) . . ?
C20C C21C C4C 117.3(3) . . ?
C6C O22C C23C 116.6(2) . . ?
O22C C23C H23M 109.5 . . ?
O22C C23C H23N 109.5 . . ?
H23M C23C H23N 109.5 . . ?
O22C C23C H23L 109.5 . . ?
H23M C23C H23L 109.5 . . ?
H23N C23C H23L 109.5 . . ?
C9C O24C H24C 109.5 . . ?
O33C C32C O31C 126.2(3) . . ?
O33C C32C C34C 118.9(3) . . ?
O31C C32C C34C 114.9(3) . . ?
O35C C34C C36C 111.6(3) . . ?
O35C C34C C32C 109.3(3) . . ?
C36C C34C C32C 111.5(3) . . ?
O35C C34C H34C 108.1 . . ?
C36C C34C H34C 108.1 . . ?
C32C C34C H34C 108.1 . . ?
C34C O35C H35C 109.5 . . ?
C37C C36C C41C 119.1(3) . . ?
C37C C36C C34C 120.8(3) . . ?
C41C C36C C34C 120.1(3) . . ?
C36C C37C C38C 120.4(3) . . ?
C36C C37C H37C 119.8 . . ?
C38C C37C H37C 119.8 . . ?
C39C C38C C37C 120.2(4) . . ?
C39C C38C H38C 119.9 . . ?
C37C C38C H38C 119.9 . . ?
C40C C39C C38C 119.9(4) . . ?
C40C C39C H39C 120.1 . . ?
C38C C39C H39C 120.1 . . ?
C39C C40C C41C 120.2(3) . . ?
C39C C40C H40C 119.9 . . ?
C41C C40C H40C 119.9 . . ?
C40C C41C C36C 120.2(3) . . ?
C40C C41C H41C 119.9 . . ?
C36C C41C H41C 119.9 . . ?
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
N1A C2A 1.309(5) . ?
N1A C20A 1.375(5) . ?
C2A C3A 1.404(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.369(4) . ?
C3A H3A 0.9500 . ?
C4A C21A 1.426(4) . ?
C4A C9A 1.529(4) . ?
C5A C6A 1.377(4) . ?
C5A C21A 1.423(5) . ?
C5A H5A 0.9500 . ?
C6A O22A 1.352(4) . ?
C6A C7A 1.418(5) . ?
C7A C8A 1.356(6) . ?
C7A H7A 0.9500 . ?
C8A C20A 1.415(5) . ?
C8A H8A 0.9500 . ?
C9A O24A 1.412(3) . ?
C9A C10A 1.539(4) . ?
C9A H9A 1.0000 . ?
C10A N11A 1.511(4) . ?
C10A C15A 1.544(4) . ?
C10A H10A 1.0000 . ?
N11A C12A 1.495(4) . ?
N11A C17A 1.500(4) . ?
N11A H11A 0.91(5) . ?
C12A C13A 1.547(5) . ?
C12A H12F 0.9900 . ?
C12A H12G 0.9900 . ?
C13A C18A 1.456(7) . ?
C13A C14A 1.534(5) . ?
C13A H13A 1.0000 . ?
C14A C16A 1.527(7) . ?
C14A C15A 1.545(5) . ?
C14A H14A 1.0000 . ?
C15A H15G 0.9900 . ?
C15A H15F 0.9900 . ?
C16A C17A 1.510(6) . ?
C16A H16G 0.9900 . ?
C16A H16F 0.9900 . ?
C17A H17G 0.9900 . ?
C17A H17F 0.9900 . ?
C18A C19A 1.298(8) . ?
C18A H23C 0.9500 . ?
C19A H24E 0.9500 . ?
C19A H24F 0.9500 . ?
C20A C21A 1.424(4) . ?
O22A C23A 1.418(5) . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23F 0.9800 . ?
O24A H24A 0.8400 . ?
O31A C32A 1.262(4) . ?
C32A O33A 1.221(4) . ?
C32A C34A 1.542(5) . ?
C34A O35A 1.447(5) . ?
C34A C36A 1.537(6) . ?
C34A H34A 1.0000 . ?
O35A H35A 0.8400 . ?
C36A C37A 1.358(6) . ?
C36A C41A 1.400(5) . ?
C37A C38A 1.392(7) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.377(7) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.376(6) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.395(6) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
N1B C2B 1.307(5) . ?
N1B C20B 1.369(5) . ?
C2B C3B 1.405(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.364(5) . ?
C3B H3B 0.9500 . ?
C4B C21B 1.424(5) . ?
C4B C9B 1.526(4) . ?
C5B C6B 1.372(4) . ?
C5B C21B 1.423(5) . ?
C5B H5B 0.9500 . ?
C6B O22B 1.359(4) . ?
C6B C7B 1.426(4) . ?
C7B C8B 1.341(6) . ?
C7B H7B 0.9500 . ?
C8B C20B 1.418(5) . ?
C8B H8B 0.9500 . ?
C9B O24B 1.418(4) . ?
C9B C10B 1.531(4) . ?
C9B H9B 1.0000 . ?
C10B N11B 1.514(3) . ?
C10B C15B 1.546(4) . ?
C10B H10B 1.0000 . ?
N11B C17B 1.497(4) . ?
N11B C12B 1.503(4) . ?
N11B H11B 0.83(4) . ?
C12B C13B 1.541(5) . ?
C12B H12J 0.9900 . ?
C12B H12I 0.9900 . ?
C13B C18B 1.499(5) . ?
C13B C14B 1.540(4) . ?
C13B H13B 1.0000 . ?
C14B C16B 1.530(5) . ?
C14B C15B 1.533(4) . ?
C14B H14B 1.0000 . ?
C15B H15J 0.9900 . ?
C15B H15I 0.9900 . ?
C16B C17B 1.538(5) . ?
C16B H16J 0.9900 . ?
C16B H16I 0.9900 . ?
C17B H17I 0.9900 . ?
C17B H17J 0.9900 . ?
C18B C19B 1.306(6) . ?
C18B H18B 0.9500 . ?
C19B H19J 0.9500 . ?
C19B H19I 0.9500 . ?
C20B C21B 1.433(4) . ?
O22B C23B 1.433(4) . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23I 0.9800 . ?
O24B H24B 0.8400 . ?
O31B C32B 1.251(4) . ?
C32B O33B 1.249(4) . ?
C32B C34B 1.547(4) . ?
C34B O35B 1.392(4) . ?
C34B C36B 1.515(5) . ?
C34B H34B 1.0000 . ?
O35B H35B 0.8400 . ?
C36B C37B 1.389(5) . ?
C36B C41B 1.395(5) . ?
C37B C38B 1.376(6) . ?
C37B H37B 0.96(4) . ?
C38B C39B 1.384(6) . ?
C38B H38B 1.03(5) . ?
C39B C40B 1.384(6) . ?
C39B H39B 1.05(5) . ?
C40B C41B 1.388(5) . ?
C40B H40B 0.94(5) . ?
C41B H41B 0.97(4) . ?
N1C C2C 1.310(4) . ?
N1C C20C 1.367(4) . ?
C2C C3C 1.407(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.377(4) . ?
C3C H3C 0.9500 . ?
C4C C21C 1.436(4) . ?
C4C C9C 1.525(4) . ?
C5C C6C 1.375(4) . ?
C5C C21C 1.420(4) . ?
C5C H5C 0.9500 . ?
C6C O22C 1.366(4) . ?
C6C C7C 1.415(4) . ?
C7C C8C 1.350(5) . ?
C7C H7C 0.9500 . ?
C8C C20C 1.425(4) . ?
C8C H8C 0.9500 . ?
C9C O24C 1.405(3) . ?
C9C C10C 1.547(4) . ?
C9C H9C 1.0000 . ?
C10C N11C 1.510(4) . ?
C10C C15C 1.536(4) . ?
C10C H10C 1.0000 . ?
N11C C12C 1.500(4) . ?
N11C C17C 1.502(4) . ?
N11C H11C 0.81(5) . ?
C12C C13C 1.547(5) . ?
C12C H12L 0.9900 . ?
C12C H12K 0.9900 . ?
C13C C18C 1.499(5) . ?
C13C C14C 1.547(4) . ?
C13C H13C 1.0000 . ?
C14C C16C 1.523(5) . ?
C14C C15C 1.535(4) . ?
C14C H17A 1.0000 . ?
C15C H15K 0.9900 . ?
C15C H15L 0.9900 . ?
C16C C17C 1.549(6) . ?
C16C H16L 0.9900 . ?
C16C H16K 0.9900 . ?
C17C H17K 0.9900 . ?
C17C H17L 0.9900 . ?
C18C C19C 1.305(6) . ?
C18C H18C 0.9500 . ?
C19C H19L 0.9500 . ?
C19C H19K 0.9500 . ?
C20C C21C 1.421(4) . ?
O22C C23C 1.421(4) . ?
C23C H23M 0.9800 . ?
C23C H23N 0.9800 . ?
C23C H23L 0.9800 . ?
O24C H24C 0.8400 . ?
O31C C32C 1.254(4) . ?
C32C O33C 1.246(4) . ?
C32C C34C 1.545(5) . ?
C34C O35C 1.414(5) . ?
C34C C36C 1.508(5) . ?
C34C H34C 1.0000 . ?
O35C H35C 0.8400 . ?
C36C C37C 1.380(5) . ?
C36C C41C 1.399(5) . ?
C37C C38C 1.385(5) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.380(5) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.378(6) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.382(5) . ?
C40C H40C 0.9500 . ?
C41C H41C 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11A H11A O31A 0.91(5) 1.76(5) 2.634(4) 158(4) .
N11B H11B O31B 0.83(4) 1.81(4) 2.626(4) 170(4) .
N11C H11C O33C 0.81(5) 1.86(5) 2.610(4) 155(4) .
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
C5A C6A O22A C23A -8.4(5) . . . . ?
C3A C4A C9A O24A -17.1(4) . . . . ?
N11A C10A C9A O24A -77.3(3) . . . . ?
C14A C13A C18A C19A 111.1(6) . . . . ?
C41A C36A C34A C32A 101.8(4) . . . . ?
O31A C32A C34A O35A 28.6(4) . . . . ?
C5B C6B O22B C23B -5.9(5) . . . . ?
C3B C4B C9B O24B -22.7(4) . . . . ?
N11B C10B C9B O24B -80.5(3) . . . . ?
C14B C13B C18B C19B -103.2(4) . . . . ?
C41B C36B C34B C32B 91.2(4) . . . . ?
O31B C32B C34B O35B 34.2(4) . . . . ?
C5C C6C O22C C23C -2.2(5) . . . . ?
C3C C4C C9C O24C -13.4(4) . . . . ?
N11C C10C C9C O24C -75.2(3) . . . . ?
C14C C13C C18C C19C -117.6(4) . . . . ?
C37C C36C C34C C32C -106.4(4) . . . . ?
O31C C32C C34C O35C 6.4(4) . . . . ?
