#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106017.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_7106017
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                 102.557(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.381(3)
_cell_length_b                   18.456(5)
_cell_length_c                   19.036(5)
_cell_measurement_reflns_used    14587
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.01
_cell_volume                     3559.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42152
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14587
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          1.118
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+1.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                12252
_reflns_number_total             14587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04279J.TXT
_cod_data_source_block           3
_cod_original_cell_volume        3559.7(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7106017
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 -0.3640(3) 0.05831(18) 0.43158(16) 0.0284(7) Uani 1 1 d . . .
C2A C -0.3418(4) 0.0763(2) 0.36849(19) 0.0304(8) Uani 1 1 d . . .
H2A H -0.4153 0.0902 0.3318 0.036 Uiso 1 1 calc R . .
C3A C -0.2170(3) 0.0764(2) 0.35179(18) 0.0257(7) Uani 1 1 d . . .
H3A H -0.2072 0.0925 0.3058 0.031 Uiso 1 1 calc R . .
C4A C -0.1095(3) 0.05347(19) 0.40156(17) 0.0209(7) Uani 1 1 d . . .
C5A C -0.0284(3) -0.00348(19) 0.52241(17) 0.0237(7) Uani 1 1 d . . .
H5A H 0.0578 -0.0096 0.5139 0.028 Uiso 1 1 calc R . .
C6A C -0.0564(4) -0.0263(2) 0.58610(18) 0.0283(8) Uani 1 1 d . . .
C7A C -0.1797(4) -0.0127(2) 0.60193(19) 0.0308(8) Uani 1 1 d . . .
H7A H -0.1944 -0.0244 0.6482 0.037 Uiso 1 1 calc R . .
C8A C -0.2791(4) 0.0173(2) 0.55130(19) 0.0288(8) Uani 1 1 d . . .
H8A H -0.3630 0.0256 0.5620 0.035 Uiso 1 1 calc R . .
C9A C 0.0254(3) 0.05453(19) 0.38281(16) 0.0198(7) Uani 1 1 d . . .
H9A H 0.0738 0.0089 0.4004 0.024 Uiso 1 1 calc R . .
C10A C 0.1028(3) 0.11984(18) 0.42021(16) 0.0196(7) Uani 1 1 d . . .
H10A H 0.0890 0.1216 0.4705 0.023 Uiso 1 1 calc R . .
N11A N 0.2490(3) 0.11209(17) 0.42475(15) 0.0215(6) Uani 1 1 d . . .
H11A H 0.272(4) 0.071(2) 0.449(2) 0.028(11) Uiso 1 1 d . . .
C12A C 0.3196(4) 0.1724(2) 0.46836(19) 0.0273(8) Uani 1 1 d . . .
H12F H 0.4159 0.1633 0.4791 0.033 Uiso 1 1 calc R . .
H12G H 0.2908 0.1761 0.5145 0.033 Uiso 1 1 calc R . .
C13A C 0.2883(4) 0.2438(2) 0.4254(2) 0.0399(10) Uani 1 1 d . . .
H13A H 0.3679 0.2565 0.4064 0.048 Uiso 1 1 calc R . .
C14A C 0.1758(4) 0.2286(2) 0.3604(2) 0.0395(10) Uani 1 1 d . . .
H14A H 0.1463 0.2750 0.3347 0.047 Uiso 1 1 calc R . .
C15A C 0.0583(3) 0.19280(19) 0.38474(18) 0.0246(7) Uani 1 1 d . . .
H15G H 0.0271 0.2247 0.4194 0.030 Uiso 1 1 calc R . .
H15F H -0.0155 0.1853 0.3427 0.030 Uiso 1 1 calc R . .
C16A C 0.2276(4) 0.1777(3) 0.3105(2) 0.0417(10) Uani 1 1 d . . .
H16G H 0.1550 0.1631 0.2701 0.050 Uiso 1 1 calc R . .
H16F H 0.2962 0.2024 0.2903 0.050 Uiso 1 1 calc R . .
C17A C 0.2853(4) 0.1118(3) 0.35261(19) 0.0336(9) Uani 1 1 d . . .
H17G H 0.2509 0.0673 0.3259 0.040 Uiso 1 1 calc R . .
H17F H 0.3826 0.1120 0.3591 0.040 Uiso 1 1 calc R . .
C18A C 0.2585(5) 0.3063(3) 0.4663(3) 0.0525(13) Uani 1 1 d . . .
H23C H 0.2510 0.3512 0.4413 0.063 Uiso 1 1 calc R . .
C19A C 0.2408(6) 0.3098(4) 0.5311(3) 0.0747(18) Uani 1 1 d . . .
H24E H 0.2467 0.2671 0.5595 0.090 Uiso 1 1 calc R . .
H24F H 0.2218 0.3550 0.5504 0.090 Uiso 1 1 calc R . .
C20A C -0.2567(3) 0.03589(19) 0.48280(18) 0.0245(7) Uani 1 1 d . . .
C21A C -0.1290(3) 0.02925(19) 0.46925(17) 0.0231(7) Uani 1 1 d . . .
O22A O 0.0264(3) -0.06384(15) 0.63817(13) 0.0331(6) Uani 1 1 d . . .
C23A C 0.1460(4) -0.0885(3) 0.6216(2) 0.0464(11) Uani 1 1 d . . .
H23G H 0.1997 -0.0467 0.6141 0.070 Uiso 1 1 calc R . .
H23H H 0.1260 -0.1180 0.5777 0.070 Uiso 1 1 calc R . .
H23F H 0.1947 -0.1178 0.6616 0.070 Uiso 1 1 calc R . .
O24A O 0.0136(2) 0.06058(14) 0.30800(12) 0.0240(5) Uani 1 1 d . . .
H24A H 0.0118 0.0190 0.2898 0.029 Uiso 1 1 calc R . .
O31A O 0.3119(3) 0.01854(15) 0.52993(13) 0.0354(6) Uani 1 1 d . . .
C32A C 0.3936(3) -0.0329(2) 0.54704(19) 0.0265(8) Uani 1 1 d . . .
O33A O 0.4447(3) -0.04897(19) 0.60916(13) 0.0415(7) Uani 1 1 d . . .
C34A C 0.4233(3) -0.0776(2) 0.4852(2) 0.0320(8) Uani 1 1 d . . .
H34A H 0.5161 -0.0960 0.4985 0.038 Uiso 1 1 calc R . .
O35A O 0.4067(3) -0.03452(17) 0.42056(13) 0.0358(6) Uani 1 1 d . . .
H35A H 0.4699 -0.0053 0.4244 0.043 Uiso 1 1 calc R . .
C36A C 0.3284(3) -0.1411(2) 0.47335(19) 0.0280(8) Uani 1 1 d . . .
C37A C 0.3475(4) -0.1986(2) 0.5198(2) 0.0374(9) Uani 1 1 d . . .
H37A H 0.4234 -0.1997 0.5581 0.045 Uiso 1 1 calc R . .
C38A C 0.2585(5) -0.2550(3) 0.5119(2) 0.0487(12) Uani 1 1 d . . .
H38A H 0.2731 -0.2944 0.5447 0.058 Uiso 1 1 calc R . .
C39A C 0.1488(5) -0.2541(3) 0.4568(2) 0.0477(11) Uani 1 1 d . . .
H39A H 0.0866 -0.2925 0.4517 0.057 Uiso 1 1 calc R . .
C40A C 0.1296(4) -0.1977(2) 0.4092(2) 0.0404(10) Uani 1 1 d . . .
H40A H 0.0541 -0.1975 0.3706 0.048 Uiso 1 1 calc R . .
C41A C 0.2181(4) -0.1412(2) 0.4164(2) 0.0307(8) Uani 1 1 d . . .
H41A H 0.2042 -0.1024 0.3828 0.037 Uiso 1 1 calc R . .
N1B N -0.0888(3) 0.09721(18) 0.75879(17) 0.0311(7) Uani 1 1 d . . .
C2B C -0.0572(4) 0.1355(2) 0.7077(2) 0.0317(8) Uani 1 1 d . . .
H2B H -0.1213 0.1684 0.6825 0.038 Uiso 1 1 calc R . .
C3B C 0.0642(3) 0.1319(2) 0.68707(19) 0.0279(8) Uani 1 1 d . . .
H3B H 0.0795 0.1609 0.6484 0.034 Uiso 1 1 calc R . .
C4B C 0.1604(3) 0.08665(19) 0.72258(17) 0.0227(7) Uani 1 1 d . . .
C5B C 0.2229(3) -0.00649(19) 0.81997(17) 0.0224(7) Uani 1 1 d . . .
H5B H 0.3087 -0.0117 0.8106 0.027 Uiso 1 1 calc R . .
C6B C 0.1866(3) -0.0473(2) 0.87270(17) 0.0262(8) Uani 1 1 d . . .
C7B C 0.0599(4) -0.0397(2) 0.88757(19) 0.0320(9) Uani 1 1 d . . .
H7B H 0.0360 -0.0681 0.9244 0.038 Uiso 1 1 calc R . .
C8B C -0.0278(4) 0.0079(2) 0.84975(19) 0.0303(8) Uani 1 1 d . . .
H8B H -0.1129 0.0125 0.8602 0.036 Uiso 1 1 calc R . .
C9B C 0.2924(3) 0.08433(19) 0.70056(16) 0.0207(7) Uani 1 1 d . . .
H9B H 0.3262 0.0334 0.7041 0.025 Uiso 1 1 calc R . .
C10B C 0.3898(3) 0.13285(19) 0.75141(17) 0.0211(7) Uani 1 1 d . . .
H10B H 0.3765 0.1249 0.8013 0.025 Uiso 1 1 calc R . .
N11B N 0.5311(3) 0.11423(18) 0.75110(15) 0.0208(6) Uani 1 1 d . . .
H11B H 0.539(3) 0.074(2) 0.7572(18) 0.010(9) Uiso 1 1 d . . .
C12B C 0.6203(3) 0.1500(2) 0.81287(19) 0.0254(8) Uani 1 1 d . . .
H12J H 0.7132 0.1381 0.8125 0.030 Uiso 1 1 calc R . .
H12I H 0.6012 0.1320 0.8585 0.030 Uiso 1 1 calc R . .
C13B C 0.6007(3) 0.2323(2) 0.80785(18) 0.0266(8) Uani 1 1 d . . .
H13B H 0.6876 0.2554 0.8074 0.032 Uiso 1 1 calc R . .
C14B C 0.5056(4) 0.24842(19) 0.73581(18) 0.0253(7) Uani 1 1 d . . .
H14B H 0.4952 0.3020 0.7292 0.030 Uiso 1 1 calc R . .
C15B C 0.3716(3) 0.2141(2) 0.73449(18) 0.0244(7) Uani 1 1 d . . .
H15J H 0.3129 0.2208 0.6865 0.029 Uiso 1 1 calc R . .
H15I H 0.3300 0.2379 0.7706 0.029 Uiso 1 1 calc R . .
C16B C 0.5624(4) 0.2166(2) 0.67525(19) 0.0285(8) Uani 1 1 d . . .
H16J H 0.6513 0.2369 0.6771 0.034 Uiso 1 1 calc R . .
H16I H 0.5051 0.2294 0.6282 0.034 Uiso 1 1 calc R . .
C17B C 0.5713(4) 0.1342(2) 0.68312(19) 0.0266(8) Uani 1 1 d . . .
H17I H 0.5121 0.1107 0.6416 0.032 Uiso 1 1 calc R . .
H17J H 0.6627 0.1178 0.6848 0.032 Uiso 1 1 calc R . .
C18B C 0.5509(4) 0.2624(2) 0.87033(19) 0.0334(9) Uani 1 1 d . . .
H18B H 0.4806 0.2373 0.8842 0.040 Uiso 1 1 calc R . .
C19B C 0.5958(5) 0.3200(2) 0.9071(2) 0.0453(11) Uani 1 1 d . . .
H19J H 0.6661 0.3468 0.8950 0.054 Uiso 1 1 calc R . .
H19I H 0.5583 0.3352 0.9459 0.054 Uiso 1 1 calc R . .
C20B C 0.0058(3) 0.0509(2) 0.79499(19) 0.0257(7) Uani 1 1 d . . .
C21B C 0.1326(3) 0.04333(19) 0.77956(17) 0.0224(7) Uani 1 1 d . . .
O22B O 0.2624(3) -0.09774(15) 0.91366(13) 0.0305(6) Uani 1 1 d . . .
C23B C 0.3853(4) -0.1144(2) 0.89589(19) 0.0314(8) Uani 1 1 d . . .
H23J H 0.4426 -0.0716 0.9041 0.047 Uiso 1 1 calc R . .
H23K H 0.3703 -0.1286 0.8452 0.047 Uiso 1 1 calc R . .
H23I H 0.4276 -0.1544 0.9262 0.047 Uiso 1 1 calc R . .
O24B O 0.2771(3) 0.10897(15) 0.62922(12) 0.0290(6) Uani 1 1 d . . .
H24B H 0.3099 0.0786 0.6053 0.035 Uiso 1 1 calc R . .
O31B O 0.5449(2) -0.02254(14) 0.78994(14) 0.0301(6) Uani 1 1 d . . .
C32B C 0.6356(3) -0.06399(18) 0.81980(17) 0.0205(7) Uani 1 1 d . . .
O33B O 0.6898(2) -0.06484(13) 0.88501(12) 0.0265(5) Uani 1 1 d . . .
C34B C 0.6789(3) -0.1221(2) 0.77260(18) 0.0248(7) Uani 1 1 d . . .
H34B H 0.7734 -0.1339 0.7940 0.030 Uiso 1 1 calc R . .
O35B O 0.6715(3) -0.09961(18) 0.70182(14) 0.0398(7) Uani 1 1 d . . .
H35B H 0.6017 -0.0758 0.6874 0.048 Uiso 1 1 calc R . .
C36B C 0.5994(3) -0.18933(19) 0.77708(17) 0.0226(7) Uani 1 1 d . . .
C37B C 0.6412(4) -0.2401(2) 0.83070(18) 0.0265(8) Uani 1 1 d . . .
H37B H 0.720(4) -0.230(2) 0.8614(19) 0.017(9) Uiso 1 1 d . . .
C38B C 0.5691(5) -0.3015(2) 0.8352(2) 0.0352(9) Uani 1 1 d . . .
H38B H 0.593(6) -0.343(4) 0.877(3) 0.082(19) Uiso 1 1 d . . .
C39B C 0.4532(4) -0.3138(2) 0.7861(2) 0.0360(9) Uani 1 1 d . . .
H39B H 0.397(4) -0.359(3) 0.789(2) 0.038(11) Uiso 1 1 d . . .
C40B C 0.4081(4) -0.2634(2) 0.7329(2) 0.0339(9) Uani 1 1 d . . .
H40B H 0.328(4) -0.277(2) 0.695(2) 0.027(10) Uiso 1 1 d . . .
C41B C 0.4811(4) -0.2015(2) 0.72817(18) 0.0260(8) Uani 1 1 d . . .
H41B H 0.445(4) -0.163(2) 0.6927(19) 0.020(9) Uiso 1 1 d . . .
N1C N 0.2675(3) 0.04117(17) 1.07514(16) 0.0288(7) Uani 1 1 d . . .
C2C C 0.2950(4) 0.0621(2) 1.01409(19) 0.0292(8) Uani 1 1 d . . .
H2C H 0.2244 0.0789 0.9772 0.035 Uiso 1 1 calc R . .
C3C C 0.4217(3) 0.0610(2) 0.99987(18) 0.0256(7) Uani 1 1 d . . .
H3C H 0.4352 0.0782 0.9550 0.031 Uiso 1 1 calc R . .
C4C C 0.5266(3) 0.03526(18) 1.05062(17) 0.0225(7) Uani 1 1 d . . .
C5C C 0.5979(3) -0.02406(18) 1.17118(17) 0.0229(7) Uani 1 1 d . . .
H5C H 0.6859 -0.0292 1.1651 0.028 Uiso 1 1 calc R . .
C6C C 0.5639(4) -0.04807(19) 1.23299(18) 0.0262(8) Uani 1 1 d . . .
C7C C 0.4345(4) -0.0386(2) 1.24394(19) 0.0282(8) Uani 1 1 d . . .
H7C H 0.4137 -0.0536 1.2879 0.034 Uiso 1 1 calc R . .
C8C C 0.3404(4) -0.0082(2) 1.19206(19) 0.0285(8) Uani 1 1 d . . .
H8C H 0.2537 -0.0024 1.1999 0.034 Uiso 1 1 calc R . .
C9C C 0.6646(3) 0.03543(19) 1.03412(16) 0.0214(7) Uani 1 1 d . . .
H9C H 0.7078 -0.0125 1.0476 0.026 Uiso 1 1 calc R . .
C10C C 0.7478(3) 0.09565(18) 1.07787(17) 0.0206(7) Uani 1 1 d . . .
H10C H 0.7352 0.0923 1.1284 0.025 Uiso 1 1 calc R . .
N11C N 0.8926(3) 0.08548(17) 1.08039(15) 0.0235(6) Uani 1 1 d . . .
H11C H 0.921(4) 0.041(3) 1.095(2) 0.037(12) Uiso 1 1 d . . .
C12C C 0.9709(3) 0.1336(2) 1.13728(18) 0.0254(7) Uani 1 1 d . . .
H12L H 1.0663 0.1270 1.1392 0.030 Uiso 1 1 calc R . .
H12K H 0.9540 0.1201 1.1848 0.030 Uiso 1 1 calc R . .
C13C C 0.9330(4) 0.2134(2) 1.12108(19) 0.0293(8) Uani 1 1 d . . .
H13C H 1.0144 0.2400 1.1160 0.035 Uiso 1 1 calc R . .
C14C C 0.8344(4) 0.2161(2) 1.04773(19) 0.0286(8) Uani 1 1 d . . .
H17A H 0.8107 0.2676 1.0344 0.034 Uiso 1 1 calc R . .
C15C C 0.7095(3) 0.17298(19) 1.05091(17) 0.0223(7) Uani 1 1 d . . .
H15K H 0.6507 0.1710 1.0025 0.027 Uiso 1 1 calc R . .
H15L H 0.6613 0.1973 1.0838 0.027 Uiso 1 1 calc R . .
C16C C 0.8979(4) 0.1820(2) 0.9917(2) 0.0352(9) Uani 1 1 d . . .
H16L H 0.9798 0.2086 0.9894 0.042 Uiso 1 1 calc R . .
H16K H 0.8371 0.1852 0.9439 0.042 Uiso 1 1 calc R . .
C17C C 0.9310(4) 0.1017(2) 1.01067(19) 0.0325(9) Uani 1 1 d . . .
H17K H 0.8817 0.0698 0.9722 0.039 Uiso 1 1 calc R . .
H17L H 1.0265 0.0930 1.0153 0.039 Uiso 1 1 calc R . .
C18C C 0.8832(4) 0.2476(2) 1.18088(19) 0.0344(9) Uani 1 1 d . . .
H18C H 0.8069 0.2271 1.1930 0.041 Uiso 1 1 calc R . .
C19C C 0.9362(5) 0.3034(3) 1.2178(2) 0.0476(12) Uani 1 1 d . . .
H19L H 1.0126 0.3254 1.2073 0.057 Uiso 1 1 calc R . .
H19K H 0.8985 0.3221 1.2552 0.057 Uiso 1 1 calc R . .
C20C C 0.3691(3) 0.0153(2) 1.12587(18) 0.0259(7) Uani 1 1 d . . .
C21C C 0.5005(3) 0.00849(19) 1.11650(17) 0.0230(7) Uani 1 1 d . . .
O22C O 0.6458(3) -0.08350(15) 1.28692(13) 0.0310(6) Uani 1 1 d . . .
C23C C 0.7751(4) -0.0989(2) 1.2777(2) 0.0358(9) Uani 1 1 d . . .
H23M H 0.8191 -0.0536 1.2698 0.054 Uiso 1 1 calc R . .
H23N H 0.7699 -0.1309 1.2361 0.054 Uiso 1 1 calc R . .
H23L H 0.8255 -0.1229 1.3210 0.054 Uiso 1 1 calc R . .
O24C O 0.6568(2) 0.04838(14) 0.96057(11) 0.0246(5) Uani 1 1 d . . .
H24C H 0.6644 0.0090 0.9397 0.029 Uiso 1 1 calc R . .
O31C O 1.0680(5) -0.0668(3) 1.2602(3) 0.0271(12) Uani 0.831(5) 1 d P A 1
C32C C 1.0156(8) -0.0732(4) 1.1948(3) 0.024(2) Uani 0.831(5) 1 d P A 1
O33C O 0.9336(5) -0.0318(4) 1.1583(3) 0.0300(11) Uani 0.831(5) 1 d P A 1
C34C C 1.0588(4) -0.1420(3) 1.1595(3) 0.0311(11) Uani 0.831(5) 1 d P A 1
H34C H 1.1157 -0.1262 1.1262 0.037 Uiso 0.831(5) 1 calc PR A 1
O35C O 1.1354(3) -0.1869(2) 1.2123(2) 0.0487(11) Uani 0.831(5) 1 d P A 1
H35C H 1.1499 -0.1657 1.2523 0.058 Uiso 0.831(5) 1 calc PR A 1
C36C C 0.9429(5) -0.1820(4) 1.1157(3) 0.0240(11) Uani 0.831(5) 1 d P A 1
C37C C 0.9017(7) -0.2474(4) 1.1392(3) 0.0255(10) Uani 0.831(5) 1 d P A 1
H37C H 0.9486 -0.2680 1.1831 0.031 Uiso 0.831(5) 1 calc PR A 1
C38C C 0.7937(7) -0.2826(3) 1.0996(3) 0.0302(11) Uani 0.831(5) 1 d P A 1
H38C H 0.7671 -0.3277 1.1158 0.036 Uiso 0.831(5) 1 calc PR A 1
C39C C 0.7230(6) -0.2528(4) 1.0357(4) 0.0305(15) Uani 0.831(5) 1 d P A 1
H39C H 0.6471 -0.2767 1.0087 0.037 Uiso 0.831(5) 1 calc PR A 1
C40C C 0.7652(8) -0.1873(4) 1.0119(3) 0.0324(19) Uani 0.831(5) 1 d P A 1
H40C H 0.7182 -0.1667 0.9680 0.039 Uiso 0.831(5) 1 calc PR A 1
C41C C 0.8738(9) -0.1525(4) 1.0512(4) 0.0305(19) Uani 0.831(5) 1 d P A 1
H41C H 0.9020 -0.1080 1.0344 0.037 Uiso 0.831(5) 1 calc PR A 1
O31D O 0.945(5) -0.017(2) 1.173(2) 0.073(13) Uani 0.169(5) 1 d PD A 2
C32D C 1.013(8) -0.072(4) 1.1920(16) 0.08(3) Uiso 0.169(5) 1 d PD A 2
O33D O 1.055(5) -0.083(2) 1.257(2) 0.073(13) Uani 0.17 1 d PD A 2
C34D C 1.049(2) -0.0998(13) 1.1222(10) 0.030(5) Uani 0.169(5) 1 d PD A 2
H34D H 1.1382 -0.1229 1.1350 0.035 Uiso 0.169(5) 1 calc PR A 2
O35D O 1.0462(18) -0.0528(10) 1.0651(8) 0.040(5) Uani 0.169(5) 1 d P A 2
H35D H 1.1146 -0.0271 1.0733 0.049 Uiso 0.169(5) 1 calc PR A 2
C36D C 0.944(4) -0.1604(19) 1.095(2) 0.031(9) Uiso 0.169(5) 1 d P A 2
C37D C 0.942(3) -0.220(2) 1.1368(17) 0.025(7) Uiso 0.169(5) 1 d P A 2
H37D H 1.0084 -0.2246 1.1798 0.031 Uiso 0.169(5) 1 calc PR A 2
C38D C 0.853(4) -0.273(2) 1.121(2) 0.032(8) Uiso 0.169(5) 1 d P A 2
H38D H 0.8585 -0.3158 1.1496 0.038 Uiso 0.169(5) 1 calc PR A 2
C39D C 0.752(3) -0.2631(16) 1.060(2) 0.021(7) Uiso 0.169(5) 1 d P A 2
H39D H 0.6867 -0.2997 1.0468 0.025 Uiso 0.169(5) 1 calc PR A 2
C40D C 0.745(3) -0.203(2) 1.0217(15) 0.009(7) Uiso 0.169(5) 1 d P A 2
H40D H 0.6688 -0.1930 0.9854 0.011 Uiso 0.169(5) 1 calc PR A 2
C41D C 0.847(5) -0.157(3) 1.034(2) 0.027(10) Uiso 0.169(5) 1 d P A 2
H41D H 0.8518 -0.1206 0.9994 0.032 Uiso 0.169(5) 1 calc PR A 2
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'
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 116.6(2) . . ?
N1A C2A C3A 124.3(3) . . ?
N1A C2A H2A 117.8 . . ?
C3A C2A H2A 117.8 . . ?
C4A C3A C2A 120.0(3) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C21A 118.1(2) . . ?
C3A C4A C9A 119.5(2) . . ?
C21A C4A C9A 122.4(2) . . ?
C6A C5A C21A 119.7(3) . . ?
C6A C5A H5A 120.1 . . ?
C21A C5A H5A 120.1 . . ?
O22A C6A C5A 125.6(3) . . ?
O22A C6A C7A 113.5(2) . . ?
C5A C6A C7A 120.9(3) . . ?
C8A C7A C6A 120.5(3) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C7A C8A C20A 119.9(3) . . ?
C7A C8A H8A 120.0 . . ?
C20A C8A H8A 120.0 . . ?
O24A C9A C4A 110.9(2) . . ?
O24A C9A C10A 109.1(2) . . ?
C4A C9A C10A 108.6(2) . . ?
O24A C9A H9A 109.4 . . ?
C4A C9A H9A 109.4 . . ?
C10A C9A H9A 109.4 . . ?
N11A C10A C15A 108.1(2) . . ?
N11A C10A C9A 111.8(2) . . ?
C15A C10A C9A 114.2(2) . . ?
N11A C10A H10A 107.5 . . ?
C15A C10A H10A 107.5 . . ?
C9A C10A H10A 107.5 . . ?
C12A N11A C17A 108.9(2) . . ?
C12A N11A C10A 109.3(2) . . ?
C17A N11A C10A 113.4(2) . . ?
C12A N11A H11A 109(2) . . ?
C17A N11A H11A 110(2) . . ?
C10A N11A H11A 106(2) . . ?
N11A C12A C13A 108.9(2) . . ?
N11A C12A H12F 109.9 . . ?
C13A C12A H12F 109.9 . . ?
N11A C12A H12G 109.9 . . ?
C13A C12A H12G 109.9 . . ?
H12F C12A H12G 108.3 . . ?
C18A C13A C14A 111.5(3) . . ?
C18A C13A C12A 116.0(3) . . ?
C14A C13A C12A 107.8(2) . . ?
C18A C13A H13A 107.0 . . ?
C14A C13A H13A 107.0 . . ?
C12A C13A H13A 107.0 . . ?
C16A C14A C13A 108.1(3) . . ?
C16A C14A C15A 109.6(3) . . ?
C13A C14A C15A 110.2(3) . . ?
C16A C14A H14A 109.6 . . ?
C13A C14A H14A 109.6 . . ?
C15A C14A H14A 109.6 . . ?
C10A C15A C14A 109.1(2) . . ?
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 108.8(2) . . ?
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 108.3 . . ?
C19A C18A C13A 129.9(4) . . ?
C19A C18A H23C 115.1 . . ?
C13A C18A H23C 115.1 . . ?
C18A C19A H24E 120.0 . . ?
C18A C19A H24F 120.0 . . ?
H24E C19A H24F 120.0 . . ?
N1A C20A C21A 123.2(2) . . ?
N1A C20A C8A 117.2(2) . . ?
C21A C20A C8A 119.6(3) . . ?
C20A C21A C5A 118.8(2) . . ?
C20A C21A C4A 117.5(2) . . ?
C5A C21A C4A 123.6(2) . . ?
C6A O22A C23A 116.6(2) . . ?
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 123.7(3) . . ?
O33A C32A C34A 119.8(3) . . ?
O31A C32A C34A 116.5(2) . . ?
O35A C34A C36A 110.1(2) . . ?
O35A C34A C32A 110.6(2) . . ?
C36A C34A C32A 107.5(2) . . ?
O35A C34A H34A 109.6 . . ?
C36A C34A H34A 109.6 . . ?
C32A C34A H34A 109.6 . . ?
C34A O35A H35A 109.5 . . ?
C37A C36A C41A 118.7(3) . . ?
C37A C36A C34A 120.2(3) . . ?
C41A C36A C34A 121.0(3) . . ?
C36A C37A C38A 121.3(3) . . ?
C36A C37A H37A 119.4 . . ?
C38A C37A H37A 119.4 . . ?
C37A C38A C39A 119.7(3) . . ?
C37A C38A H38A 120.2 . . ?
C39A C38A H38A 120.2 . . ?
C40A C39A C38A 119.6(3) . . ?
C40A C39A H39A 120.2 . . ?
C38A C39A H39A 120.2 . . ?
C39A C40A C41A 120.8(3) . . ?
C39A C40A H40A 119.6 . . ?
C41A C40A H40A 119.6 . . ?
C40A C41A C36A 119.8(3) . . ?
C40A C41A H41A 120.1 . . ?
C36A C41A H41A 120.1 . . ?
C2B N1B C20B 116.4(2) . . ?
N1B C2B C3B 124.9(3) . . ?
N1B C2B H2B 117.6 . . ?
C3B C2B H2B 117.6 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C3B C4B C21B 118.2(2) . . ?
C3B C4B C9B 119.3(2) . . ?
C21B C4B C9B 122.6(2) . . ?
C6B C5B C21B 120.0(3) . . ?
C6B C5B H5B 120.0 . . ?
C21B C5B H5B 120.0 . . ?
O22B C6B C5B 125.6(3) . . ?
O22B C6B C7B 114.0(2) . . ?
C5B C6B C7B 120.5(3) . . ?
C8B C7B C6B 120.6(3) . . ?
C8B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C7B C8B C20B 120.7(3) . . ?
C7B C8B H8B 119.6 . . ?
C20B C8B H8B 119.6 . . ?
O24B C9B C4B 109.8(2) . . ?
O24B C9B C10B 109.8(2) . . ?
C4B C9B C10B 108.8(2) . . ?
O24B C9B H9B 109.4 . . ?
C4B C9B H9B 109.4 . . ?
C10B C9B H9B 109.4 . . ?
N11B C10B C9B 112.0(2) . . ?
N11B C10B C15B 107.3(2) . . ?
C9B C10B C15B 113.9(2) . . ?
N11B C10B H10B 107.8 . . ?
C9B C10B H10B 107.8 . . ?
C15B C10B H10B 107.8 . . ?
C12B N11B C17B 109.5(2) . . ?
C12B N11B C10B 109.6(2) . . ?
C17B N11B C10B 113.8(2) . . ?
C12B N11B H11B 107(2) . . ?
C17B N11B H11B 110(2) . . ?
C10B N11B H11B 106(2) . . ?
N11B C12B C13B 109.9(2) . . ?
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 C12B 112.7(2) . . ?
C18B C13B C14B 111.8(2) . . ?
C12B C13B C14B 107.3(2) . . ?
C18B C13B H13B 108.3 . . ?
C12B C13B H13B 108.3 . . ?
C14B C13B H13B 108.3 . . ?
C16B C14B C15B 109.4(2) . . ?
C16B C14B C13B 108.9(2) . . ?
C15B C14B C13B 109.8(2) . . ?
C16B C14B H14B 109.6 . . ?
C15B C14B H14B 109.6 . . ?
C13B C14B H14B 109.6 . . ?
C14B C15B C10B 109.3(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 109.6(2) . . ?
C14B C16B H16J 109.7 . . ?
C17B C16B H16J 109.7 . . ?
C14B C16B H16I 109.7 . . ?
C17B C16B H16I 109.7 . . ?
H16J C16B H16I 108.2 . . ?
N11B C17B C16B 108.0(2) . . ?
N11B C17B H17I 110.1 . . ?
C16B C17B H17I 110.1 . . ?
N11B C17B H17J 110.1 . . ?
C16B C17B H17J 110.1 . . ?
H17I C17B H17J 108.4 . . ?
C19B C18B C13B 125.8(3) . . ?
C19B C18B H18B 117.1 . . ?
C13B C18B H18B 117.1 . . ?
C18B C19B H19J 120.0 . . ?
C18B C19B H19I 120.0 . . ?
H19J C19B H19I 120.0 . . ?
N1B C20B C8B 117.1(2) . . ?
N1B C20B C21B 123.7(3) . . ?
C8B C20B C21B 119.1(3) . . ?
C20B C21B C5B 119.1(2) . . ?
C20B C21B C4B 117.0(2) . . ?
C5B C21B C4B 123.9(2) . . ?
C6B O22B C23B 116.9(2) . . ?
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 126.2(3) . . ?
O33B C32B C34B 116.7(2) . . ?
O31B C32B C34B 117.0(2) . . ?
O35B C34B C36B 112.6(2) . . ?
O35B C34B C32B 113.4(2) . . ?
C36B C34B C32B 108.0(2) . . ?
O35B C34B H34B 107.6 . . ?
C36B C34B H34B 107.6 . . ?
C32B C34B H34B 107.6 . . ?
C34B O35B H35B 109.5 . . ?
C37B C36B C41B 118.2(3) . . ?
C37B C36B C34B 120.8(3) . . ?
C41B C36B C34B 121.0(2) . . ?
C38B C37B C36B 121.2(3) . . ?
C38B C37B H37B 123.3(18) . . ?
C36B C37B H37B 115.5(18) . . ?
C39B C38B C37B 120.3(3) . . ?
C39B C38B H38B 113(2) . . ?
C37B C38B H38B 127(2) . . ?
C38B C39B C40B 119.8(3) . . ?
C38B C39B H39B 121.0(18) . . ?
C40B C39B H39B 119.2(18) . . ?
C39B C40B C41B 120.0(3) . . ?
C39B C40B H40B 116.7(18) . . ?
C41B C40B H40B 122.6(18) . . ?
C40B C41B C36B 120.6(3) . . ?
C40B C41B H41B 120.5(17) . . ?
C36B C41B H41B 118.6(17) . . ?
C2C N1C C20C 116.8(2) . . ?
N1C C2C C3C 124.0(3) . . ?
N1C C2C H2C 118.0 . . ?
C3C C2C H2C 118.0 . . ?
C4C C3C C2C 120.4(3) . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C3C C4C C21C 117.7(2) . . ?
C3C C4C C9C 119.4(2) . . ?
C21C C4C C9C 122.9(2) . . ?
C6C C5C C21C 119.4(3) . . ?
C6C C5C H5C 120.3 . . ?
C21C C5C H5C 120.3 . . ?
O22C C6C C5C 124.8(3) . . ?
O22C C6C C7C 114.0(2) . . ?
C5C C6C C7C 121.1(3) . . ?
C8C C7C C6C 120.1(3) . . ?
C8C C7C H7C 119.9 . . ?
C6C C7C H7C 119.9 . . ?
C7C C8C C20C 121.1(3) . . ?
C7C C8C H8C 119.4 . . ?
C20C C8C H8C 119.4 . . ?
O24C C9C C4C 110.4(2) . . ?
O24C C9C C10C 108.7(2) . . ?
C4C C9C C10C 109.5(2) . . ?
O24C C9C H9C 109.4 . . ?
C4C C9C H9C 109.4 . . ?
C10C C9C H9C 109.4 . . ?
N11C C10C C9C 111.7(2) . . ?
N11C C10C C15C 108.1(2) . . ?
C9C C10C C15C 114.6(2) . . ?
N11C C10C H10C 107.4 . . ?
C9C C10C H10C 107.4 . . ?
C15C C10C H10C 107.4 . . ?
C12C N11C C17C 108.4(2) . . ?
C12C N11C C10C 109.5(2) . . ?
C17C N11C C10C 113.8(2) . . ?
C12C N11C H11C 104(2) . . ?
C17C N11C H11C 109(2) . . ?
C10C N11C H11C 111(2) . . ?
N11C C12C C13C 110.3(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 C12C 111.7(2) . . ?
C18C C13C C14C 114.1(2) . . ?
C12C C13C C14C 107.6(2) . . ?
C18C C13C H13C 107.7 . . ?
C12C C13C H13C 107.7 . . ?
C14C C13C H13C 107.7 . . ?
C16C C14C C15C 108.3(2) . . ?
C16C C14C C13C 108.9(2) . . ?
C15C C14C C13C 110.4(2) . . ?
C16C C14C H17A 109.7 . . ?
C15C C14C H17A 109.7 . . ?
C13C C14C H17A 109.7 . . ?
C14C C15C C10C 109.5(2) . . ?
C14C C15C H15K 109.8 . . ?
C10C C15C H15K 109.8 . . ?
C14C C15C H15L 109.8 . . ?
C10C C15C H15L 109.8 . . ?
H15K C15C H15L 108.2 . . ?
C14C C16C C17C 110.1(2) . . ?
C14C C16C H16L 109.6 . . ?
C17C C16C H16L 109.6 . . ?
C14C C16C H16K 109.6 . . ?
C17C C16C H16K 109.6 . . ?
H16L C16C H16K 108.1 . . ?
N11C C17C C16C 107.9(2) . . ?
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 125.0(3) . . ?
C19C C18C H18C 117.5 . . ?
C13C C18C H18C 117.5 . . ?
C18C C19C H19L 120.0 . . ?
C18C C19C H19K 120.0 . . ?
H19L C19C H19K 120.0 . . ?
N1C C20C C21C 124.1(2) . . ?
N1C C20C C8C 117.4(3) . . ?
C21C C20C C8C 118.5(3) . . ?
C5C C21C C20C 119.7(2) . . ?
C5C C21C C4C 123.5(2) . . ?
C20C C21C C4C 116.8(2) . . ?
C6C O22C C23C 117.2(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 126.6(4) . . ?
O33C C32C C34C 119.4(4) . . ?
O31C C32C C34C 114.0(4) . . ?
O35C C34C C36C 111.3(4) . . ?
O35C C34C C32C 110.2(3) . . ?
C36C C34C C32C 111.9(3) . . ?
O35C C34C H34C 107.8 . . ?
C36C C34C H34C 107.8 . . ?
C32C C34C H34C 107.8 . . ?
C37C C36C C41C 119.3(5) . . ?
C37C C36C C34C 121.3(5) . . ?
C41C C36C C34C 119.4(6) . . ?
C38C C37C C36C 120.6(4) . . ?
C38C C37C H37C 119.7 . . ?
C36C C37C H37C 119.7 . . ?
C37C C38C C39C 120.2(4) . . ?
C37C C38C H38C 119.9 . . ?
C39C C38C H38C 119.9 . . ?
C38C C39C C40C 119.2(4) . . ?
C38C C39C H39C 120.4 . . ?
C40C C39C H39C 120.4 . . ?
C41C C40C C39C 120.5(5) . . ?
C41C C40C H40C 119.8 . . ?
C39C C40C H40C 119.8 . . ?
C40C C41C C36C 120.3(6) . . ?
C40C C41C H41C 119.9 . . ?
C36C C41C H41C 119.9 . . ?
O31D C32D O33D 119(3) . . ?
O31D C32D C34D 105(3) . . ?
O33D C32D C34D 135(3) . . ?
O35D C34D C32D 119(2) . . ?
O35D C34D C36D 107.3(16) . . ?
C32D C34D C36D 105(3) . . ?
O35D C34D H34D 108.6 . . ?
C32D C34D H34D 108.6 . . ?
C36D C34D H34D 108.6 . . ?
C34D O35D H35D 109.5 . . ?
C37D C36D C41D 116(3) . . ?
C37D C36D C34D 119(3) . . ?
C41D C36D C34D 125(3) . . ?
C38D C37D C36D 123(3) . . ?
C38D C37D H37D 118.5 . . ?
C36D C37D H37D 118.4 . . ?
C37D C38D C39D 117(2) . . ?
C37D C38D H38D 121.3 . . ?
C39D C38D H38D 121.3 . . ?
C40D C39D C38D 120(2) . . ?
C40D C39D H39D 119.9 . . ?
C38D C39D H39D 119.9 . . ?
C41D C40D C39D 119(2) . . ?
C41D C40D H40D 120.3 . . ?
C39D C40D H40D 120.3 . . ?
C40D C41D C36D 122(4) . . ?
C40D C41D H41D 118.8 . . ?
C36D C41D H41D 118.8 . . ?
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 1.314(4) . ?
N1A C20A 1.372(4) . ?
C2A C3A 1.398(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.364(4) . ?
C3A H3A 0.9500 . ?
C4A C21A 1.422(4) . ?
C4A C9A 1.519(4) . ?
C5A C6A 1.372(4) . ?
C5A C21A 1.419(4) . ?
C5A H5A 0.9500 . ?
C6A O22A 1.354(3) . ?
C6A C7A 1.402(4) . ?
C7A C8A 1.363(4) . ?
C7A H7A 0.9500 . ?
C8A C20A 1.417(4) . ?
C8A H8A 0.9500 . ?
C9A O24A 1.406(3) . ?
C9A C10A 1.535(4) . ?
C9A H9A 1.0000 . ?
C10A N11A 1.508(3) . ?
C10A C15A 1.530(4) . ?
C10A H10A 1.0000 . ?
N11A C12A 1.481(4) . ?
N11A C17A 1.503(3) . ?
N11A H11A 0.87(3) . ?
C12A C13A 1.546(4) . ?
C12A H12F 0.9900 . ?
C12A H12G 0.9900 . ?
C13A C18A 1.457(5) . ?
C13A C14A 1.531(4) . ?
C13A H13A 1.0000 . ?
C14A C16A 1.513(5) . ?
C14A C15A 1.543(4) . ?
C14A H14A 1.0000 . ?
C15A H15G 0.9900 . ?
C15A H15F 0.9900 . ?
C16A C17A 1.508(5) . ?
C16A H16G 0.9900 . ?
C16A H16F 0.9900 . ?
C17A H17G 0.9900 . ?
C17A H17F 0.9900 . ?
C18A C19A 1.289(6) . ?
C18A H23C 0.9500 . ?
C19A H24E 0.9500 . ?
C19A H24F 0.9500 . ?
C20A C21A 1.412(4) . ?
O22A C23A 1.421(4) . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23F 0.9800 . ?
O24A H24A 0.8400 . ?
O31A C32A 1.267(3) . ?
C32A O33A 1.223(3) . ?
C32A C34A 1.523(4) . ?
C34A O35A 1.445(4) . ?
C34A C36A 1.518(4) . ?
C34A H34A 1.0000 . ?
O35A H35A 0.8400 . ?
C36A C37A 1.368(4) . ?
C36A C41A 1.389(4) . ?
C37A C38A 1.374(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.376(5) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.363(5) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.377(4) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
N1B C2B 1.302(4) . ?
N1B C20B 1.369(4) . ?
C2B C3B 1.399(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.363(4) . ?
C3B H3B 0.9500 . ?
C4B C21B 1.425(4) . ?
C4B C9B 1.517(4) . ?
C5B C6B 1.372(4) . ?
C5B C21B 1.416(4) . ?
C5B H5B 0.9500 . ?
C6B O22B 1.351(3) . ?
C6B C7B 1.410(4) . ?
C7B C8B 1.351(4) . ?
C7B H7B 0.9500 . ?
C8B C20B 1.415(4) . ?
C8B H8B 0.9500 . ?
C9B O24B 1.409(3) . ?
C9B C10B 1.529(4) . ?
C9B H9B 1.0000 . ?
C10B N11B 1.508(3) . ?
C10B C15B 1.536(4) . ?
C10B H10B 1.0000 . ?
N11B C12B 1.483(4) . ?
N11B C17B 1.489(3) . ?
N11B H11B 0.75(3) . ?
C12B C13B 1.532(4) . ?
C12B H12J 0.9900 . ?
C12B H12I 0.9900 . ?
C13B C18B 1.500(4) . ?
C13B C14B 1.537(4) . ?
C13B H13B 1.0000 . ?
C14B C16B 1.520(4) . ?
C14B C15B 1.524(4) . ?
C14B H14B 1.0000 . ?
C15B H15J 0.9900 . ?
C15B H15I 0.9900 . ?
C16B C17B 1.527(4) . ?
C16B H16J 0.9900 . ?
C16B H16I 0.9900 . ?
C17B H17I 0.9900 . ?
C17B H17J 0.9900 . ?
C18B C19B 1.299(5) . ?
C18B H18B 0.9500 . ?
C19B H19J 0.9500 . ?
C19B H19I 0.9500 . ?
C20B C21B 1.415(4) . ?
O22B C23B 1.423(3) . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23I 0.9800 . ?
O24B H24B 0.8400 . ?
O31B C32B 1.251(3) . ?
C32B O33B 1.247(3) . ?
C32B C34B 1.527(4) . ?
C34B O35B 1.397(3) . ?
C34B C36B 1.504(4) . ?
C34B H34B 1.0000 . ?
O35B H35B 0.8400 . ?
C36B C37B 1.384(4) . ?
C36B C41B 1.389(4) . ?
C37B C38B 1.371(4) . ?
C37B H37B 0.93(3) . ?
C38B C39B 1.369(5) . ?
C38B H38B 1.07(4) . ?
C39B C40B 1.381(4) . ?
C39B H39B 1.02(3) . ?
C40B C41B 1.382(4) . ?
C40B H40B 0.99(3) . ?
C41B H41B 0.98(3) . ?
N1C C2C 1.315(4) . ?
N1C C20C 1.352(4) . ?
C2C C3C 1.397(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.372(4) . ?
C3C H3C 0.9500 . ?
C4C C21C 1.428(4) . ?
C4C C9C 1.532(4) . ?
C5C C6C 1.373(4) . ?
C5C C21C 1.416(4) . ?
C5C H5C 0.9500 . ?
C6C O22C 1.352(3) . ?
C6C C7C 1.414(4) . ?
C7C C8C 1.350(4) . ?
C7C H7C 0.9500 . ?
C8C C20C 1.421(4) . ?
C8C H8C 0.9500 . ?
C9C O24C 1.406(3) . ?
C9C C10C 1.535(4) . ?
C9C H9C 1.0000 . ?
C10C N11C 1.501(3) . ?
C10C C15C 1.539(4) . ?
C10C H10C 1.0000 . ?
N11C C12C 1.496(4) . ?
N11C C17C 1.498(3) . ?
N11C H11C 0.86(4) . ?
C12C C13C 1.538(4) . ?
C12C H12L 0.9900 . ?
C12C H12K 0.9900 . ?
C13C C18C 1.488(4) . ?
C13C C14C 1.539(4) . ?
C13C H13C 1.0000 . ?
C14C C16C 1.506(4) . ?
C14C C15C 1.534(4) . ?
C14C H17A 1.0000 . ?
C15C H15K 0.9900 . ?
C15C H15L 0.9900 . ?
C16C C17C 1.548(5) . ?
C16C H16L 0.9900 . ?
C16C H16K 0.9900 . ?
C17C H17K 0.9900 . ?
C17C H17L 0.9900 . ?
C18C C19C 1.297(5) . ?
C18C H18C 0.9500 . ?
C19C H19L 0.9500 . ?
C19C H19K 0.9500 . ?
C20C C21C 1.421(4) . ?
O22C C23C 1.422(4) . ?
C23C H23M 0.9800 . ?
C23C H23N 0.9800 . ?
C23C H23L 0.9800 . ?
O24C H24C 0.8400 . ?
O31C C32C 1.251(5) . ?
C32C O33C 1.236(5) . ?
C32C C34C 1.548(5) . ?
C34C O35C 1.410(5) . ?
C34C C36C 1.498(6) . ?
C34C H34C 1.0000 . ?
O35C H35C 0.8400 . ?
C36C C37C 1.385(7) . ?
C36C C41C 1.393(8) . ?
C37C C38C 1.375(7) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.390(6) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.391(7) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.372(9) . ?
C40C H40C 0.9500 . ?
C41C H41C 0.9500 . ?
O31D C32D 1.245(10) . ?
C32D O33D 1.245(10) . ?
C32D C34D 1.547(10) . ?
C34D O35D 1.39(2) . ?
C34D C36D 1.58(3) . ?
C34D H34D 1.0000 . ?
O35D H35D 0.8400 . ?
C36D C37D 1.35(3) . ?
C36D C41D 1.36(4) . ?
C37D C38D 1.34(3) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.38(3) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.34(3) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.32(5) . ?
C40D H40D 0.9500 . ?
C41D H41D 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 0.87(3) 1.83(3) 2.617(3) 151(3) .
N11B H11B O31B 0.75(3) 1.89(3) 2.626(3) 168(3) .
N11C H11C O33C 0.86(4) 1.82(4) 2.609(6) 152(3) .
N11C H11C O31D 0.86(4) 1.82(5) 2.56(3) 142(3) .
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 -7.4(4) . . . . ?
C3A C4A C9A O24A -16.8(3) . . . . ?
N11A C10A C9A O24A -77.4(3) . . . . ?
C14A C13A C18A C19A 115.7(5) . . . . ?
C41A C36A C34A C32A 102.3(3) . . . . ?
O31A C32A C34A O35A 28.2(3) . . . . ?
C5B C6B O22B C23B -6.2(4) . . . . ?
C3B C4B C9B O24B -22.7(3) . . . . ?
N11B C10B C9B O24B -79.8(3) . . . . ?
C14B C13B C18B C19B -104.6(4) . . . . ?
C41B C36B C34B C32B 91.3(3) . . . . ?
O31B C32B C34B O35B 34.0(3) . . . . ?
C5C C6C O22C C23C -2.1(4) . . . . ?
C3C C4C C9C O24C -13.0(3) . . . . ?
N11C C10C C9C O24C -75.3(3) . . . . ?
C14C C13C C18C C19C -117.8(3) . . . . ?
C37C C36C C34C C32C -107.8(4) . . . . ?
O31C C32C C34C O35C 7.9(7) . . . . ?
C41D C36D C34D C32D 111(3) . . . . ?
O31D C32D C34D O35D 23(7) . . . . ?
