#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106019.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_7106019
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
_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                 101.431(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.415(2)
_cell_length_b                   18.416(4)
_cell_length_c                   18.845(4)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      1.56
_cell_volume                     3542.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28583
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_recrystallization_method 'slow evaporation from methanol'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+1.1135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                7592
_reflns_number_total             9161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04279J.TXT
_cod_data_source_block           5
_cod_original_cell_volume        3542.8(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7106019
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 1.2013(3) 0.42324(19) 0.40533(17) 0.0342(7) Uani 1 1 d . . .
C2A C 1.1713(3) 0.4502(2) 0.4639(2) 0.0367(8) Uani 1 1 d . . .
H2A H 1.2375 0.4757 0.4964 0.044 Uiso 1 1 calc R . .
C3A C 1.0467(3) 0.4439(2) 0.48227(19) 0.0301(7) Uani 1 1 d . . .
H3A H 1.0312 0.4648 0.5259 0.036 Uiso 1 1 calc R . .
C4A C 0.9482(3) 0.40778(18) 0.43724(16) 0.0230(6) Uani 1 1 d . . .
C5A C 0.8842(3) 0.33497(18) 0.32323(17) 0.0261(6) Uani 1 1 d . . .
H5A H 0.7976 0.3280 0.3309 0.031 Uiso 1 1 calc R . .
C6A C 0.9215(3) 0.3052(2) 0.26359(19) 0.0300(7) Uani 1 1 d . . .
C7A C 1.0489(4) 0.3175(2) 0.2499(2) 0.0348(8) Uani 1 1 d . . .
H7A H 1.0717 0.2983 0.2073 0.042 Uiso 1 1 calc R . .
C8A C 1.1374(3) 0.3561(2) 0.2965(2) 0.0323(8) Uani 1 1 d . . .
H8A H 1.2226 0.3634 0.2867 0.039 Uiso 1 1 calc R . .
C9A C 0.8133(3) 0.40343(17) 0.45667(15) 0.0202(6) Uani 1 1 d . . .
H9A H 0.7740 0.3545 0.4435 0.024 Uiso 1 1 calc R . .
C10A C 0.7263(3) 0.46250(16) 0.41459(16) 0.0204(6) Uani 1 1 d . . .
H10A H 0.7426 0.4629 0.3640 0.024 Uiso 1 1 calc R . .
N11A N 0.5823(3) 0.44686(16) 0.41033(15) 0.0221(5) Uani 1 1 d . . .
H11A H 0.559(5) 0.409(3) 0.389(3) 0.048(13) Uiso 1 1 d . . .
C12A C 0.5017(3) 0.49961(19) 0.35846(18) 0.0285(7) Uani 1 1 d . . .
H12G H 0.4075 0.4882 0.3535 0.034 Uiso 1 1 calc R . .
H12F H 0.5248 0.4952 0.3101 0.034 Uiso 1 1 calc R . .
C13A C 0.5282(3) 0.57752(19) 0.3869(2) 0.0326(8) Uani 1 1 d . . .
H13A H 0.4445 0.5966 0.3981 0.039 Uiso 1 1 calc R . .
C14A C 0.6281(3) 0.57330(19) 0.4591(2) 0.0318(8) Uani 1 1 d . . .
H14A H 0.6471 0.6233 0.4791 0.038 Uiso 1 1 calc R . .
C15A C 0.7546(3) 0.53868(18) 0.44579(19) 0.0273(7) Uani 1 1 d . . .
H15F H 0.7922 0.5689 0.4115 0.033 Uiso 1 1 calc R . .
H15G H 0.8194 0.5359 0.4919 0.033 Uiso 1 1 calc R . .
C16A C 0.5702(4) 0.5275(2) 0.5127(2) 0.0384(9) Uani 1 1 d . . .
H16F H 0.6332 0.5246 0.5594 0.046 Uiso 1 1 calc R . .
H16G H 0.4888 0.5504 0.5215 0.046 Uiso 1 1 calc R . .
C17A C 0.5407(3) 0.4520(2) 0.48189(18) 0.0296(7) Uani 1 1 d . . .
H17F H 0.5884 0.4155 0.5157 0.035 Uiso 1 1 calc R . .
H17G H 0.4457 0.4420 0.4755 0.035 Uiso 1 1 calc R . .
C18A C 0.5739(4) 0.6309(2) 0.3383(2) 0.0466(10) Uani 1 1 d . . .
H18A H 0.5861 0.6791 0.3564 0.056 Uiso 1 1 calc R . .
C19A C 0.5987(5) 0.6206(3) 0.2764(3) 0.0630(14) Uani 1 1 d . . .
H19F H 0.5885 0.5737 0.2552 0.076 Uiso 1 1 calc R . .
H19G H 0.6275 0.6599 0.2508 0.076 Uiso 1 1 calc R . .
C20A C 1.1053(3) 0.38595(18) 0.35999(18) 0.0259(7) Uani 1 1 d . . .
C21A C 0.9755(3) 0.37613(17) 0.37338(17) 0.0232(6) Uani 1 1 d . . .
O22A O 0.8451(3) 0.26340(16) 0.21272(14) 0.0412(7) Uani 1 1 d . . .
C23A C 0.7195(4) 0.2425(3) 0.2253(2) 0.0464(10) Uani 1 1 d . . .
H23H H 0.7304 0.2135 0.2697 0.070 Uiso 1 1 calc R . .
H23F H 0.6739 0.2135 0.1843 0.070 Uiso 1 1 calc R . .
H23G H 0.6679 0.2860 0.2304 0.070 Uiso 1 1 calc R . .
O24A O 0.8239(2) 0.41582(14) 0.53193(11) 0.0273(5) Uani 1 1 d . . .
H24A H 0.7953 0.3795 0.5509 0.033 Uiso 1 1 calc R . .
O31A O 0.5149(3) 0.33822(14) 0.31275(13) 0.0341(6) Uani 1 1 d . . .
C32A C 0.4594(3) 0.27849(18) 0.31749(16) 0.0246(6) Uani 1 1 d . . .
C34A C 0.4964(3) 0.23767(18) 0.39058(16) 0.0236(6) Uani 1 1 d . . .
H34A H 0.4138 0.2229 0.4060 0.028 Uiso 1 1 calc R . .
O35A O 0.5650(2) 0.28596(13) 0.44281(12) 0.0300(5) Uani 1 1 d . . .
H35A H 0.5872 0.2642 0.4825 0.036 Uiso 1 1 calc R . .
C36A C 0.5732(3) 0.16947(17) 0.38090(17) 0.0243(6) Uani 1 1 d . . .
C37A C 0.5167(4) 0.1151(2) 0.33307(19) 0.0316(7) Uani 1 1 d . . .
H37A H 0.4302 0.1210 0.3058 0.038 Uiso 1 1 calc R . .
C38A C 0.5862(4) 0.0527(2) 0.3253(2) 0.0377(8) Uani 1 1 d . . .
H38A H 0.5472 0.0160 0.2925 0.045 Uiso 1 1 calc R . .
C39A C 0.7114(4) 0.0431(2) 0.3646(2) 0.0388(8) Uani 1 1 d . . .
H39A H 0.7585 -0.0001 0.3592 0.047 Uiso 1 1 calc R . .
C40A C 0.7675(4) 0.0962(2) 0.4114(2) 0.0416(9) Uani 1 1 d . . .
H40A H 0.8539 0.0900 0.4385 0.050 Uiso 1 1 calc R . .
C41A C 0.6987(3) 0.1588(2) 0.41943(19) 0.0313(7) Uani 1 1 d . . .
H41A H 0.7387 0.1953 0.4522 0.038 Uiso 1 1 calc R . .
N1B N 0.9003(3) 0.41029(19) 0.08211(17) 0.0358(7) Uani 1 1 d . . .
C2B C 0.8675(4) 0.4442(2) 0.1369(2) 0.0393(9) Uani 1 1 d . . .
H2B H 0.9326 0.4727 0.1669 0.047 Uiso 1 1 calc R . .
C3B C 0.7425(3) 0.4413(2) 0.15418(19) 0.0319(7) Uani 1 1 d . . .
H3B H 0.7248 0.4675 0.1946 0.038 Uiso 1 1 calc R . .
C4B C 0.6458(3) 0.40032(18) 0.11232(16) 0.0226(6) Uani 1 1 d . . .
C5B C 0.5891(3) 0.31364(17) 0.00892(17) 0.0236(6) Uani 1 1 d . . .
H5B H 0.5027 0.3074 0.0172 0.028 Uiso 1 1 calc R . .
C6B C 0.6284(3) 0.27700(18) -0.04695(16) 0.0252(6) Uani 1 1 d . . .
C7B C 0.7559(4) 0.2872(2) -0.06079(19) 0.0318(7) Uani 1 1 d . . .
H7B H 0.7808 0.2630 -0.1005 0.038 Uiso 1 1 calc R . .
C8B C 0.8425(3) 0.33113(19) -0.01817(19) 0.0296(7) Uani 1 1 d . . .
H8B H 0.9281 0.3369 -0.0278 0.036 Uiso 1 1 calc R . .
C9B C 0.5100(3) 0.39926(17) 0.13161(15) 0.0206(6) Uani 1 1 d . . .
H9B H 0.4753 0.3485 0.1275 0.025 Uiso 1 1 calc R . .
C10B C 0.4166(3) 0.44861(17) 0.07956(16) 0.0211(6) Uani 1 1 d . . .
H10B H 0.4324 0.4398 0.0296 0.025 Uiso 1 1 calc R . .
N11B N 0.2753(3) 0.43032(15) 0.07946(15) 0.0224(5) Uani 1 1 d . . .
H11B H 0.265(4) 0.389(2) 0.064(2) 0.023(10) Uiso 1 1 d . . .
C12B C 0.1887(3) 0.47227(19) 0.02069(19) 0.0281(7) Uani 1 1 d . . .
H12I H 0.0968 0.4561 0.0163 0.034 Uiso 1 1 calc R . .
H12J H 0.2153 0.4631 -0.0261 0.034 Uiso 1 1 calc R . .
C13B C 0.1990(3) 0.55374(18) 0.03814(19) 0.0288(7) Uani 1 1 d . . .
H13B H 0.1137 0.5699 0.0496 0.035 Uiso 1 1 calc R . .
C14B C 0.3062(3) 0.56321(18) 0.10685(18) 0.0268(7) Uani 1 1 d . . .
H14B H 0.3194 0.6160 0.1182 0.032 Uiso 1 1 calc R . .
C15B C 0.4342(3) 0.52994(18) 0.09516(18) 0.0260(7) Uani 1 1 d . . .
H15I H 0.5031 0.5374 0.1389 0.031 Uiso 1 1 calc R . .
H15J H 0.4623 0.5543 0.0540 0.031 Uiso 1 1 calc R . .
C16B C 0.2616(4) 0.5247(2) 0.16963(19) 0.0311(7) Uani 1 1 d . . .
H16J H 0.3307 0.5281 0.2139 0.037 Uiso 1 1 calc R . .
H16I H 0.1813 0.5480 0.1795 0.037 Uiso 1 1 calc R . .
C17B C 0.2343(3) 0.44567(19) 0.14952(18) 0.0277(7) Uani 1 1 d . . .
H17J H 0.2834 0.4140 0.1880 0.033 Uiso 1 1 calc R . .
H17I H 0.1397 0.4354 0.1448 0.033 Uiso 1 1 calc R . .
C18B C 0.2228(4) 0.5968(2) -0.0253(2) 0.0412(9) Uani 1 1 d . . .
H18B H 0.2937 0.5832 -0.0473 0.049 Uiso 1 1 calc R . .
C19B C 0.1503(5) 0.6525(2) -0.0519(3) 0.0513(11) Uani 1 1 d . . .
H19J H 0.0789 0.6671 -0.0308 0.062 Uiso 1 1 calc R . .
H19I H 0.1693 0.6782 -0.0923 0.062 Uiso 1 1 calc R . .
C20B C 0.8070(3) 0.36861(19) 0.04073(18) 0.0270(7) Uani 1 1 d . . .
C21B C 0.6776(3) 0.36064(18) 0.05390(16) 0.0224(6) Uani 1 1 d . . .
O22B O 0.5553(3) 0.22965(14) -0.09264(13) 0.0349(6) Uani 1 1 d . . .
C23B C 0.4328(4) 0.2080(2) -0.0758(2) 0.0380(8) Uani 1 1 d . . .
H23K H 0.4477 0.1878 -0.0268 0.057 Uiso 1 1 calc R . .
H23I H 0.3919 0.1712 -0.1106 0.057 Uiso 1 1 calc R . .
H23J H 0.3749 0.2503 -0.0786 0.057 Uiso 1 1 calc R . .
O24B O 0.5170(2) 0.42449(13) 0.20335(11) 0.0260(5) Uani 1 1 d . . .
H24B H 0.496(4) 0.384(3) 0.226(2) 0.038(11) Uiso 1 1 d . . .
O31B O 0.2543(3) 0.31831(14) -0.00396(14) 0.0442(7) Uani 1 1 d . . .
C32B C 0.1860(4) 0.2632(2) 0.00092(18) 0.0347(9) Uani 1 1 d . . .
O33B O 0.1098(3) 0.2362(2) -0.05024(16) 0.0594(10) Uani 1 1 d . . .
C34B C 0.2058(3) 0.22735(18) 0.07662(17) 0.0272(7) Uani 1 1 d . . .
H34B H 0.1180 0.2144 0.0869 0.033 Uiso 1 1 calc R . .
O35B O 0.2648(3) 0.27974(13) 0.12792(12) 0.0329(6) Uani 1 1 d . . .
C36B C 0.2854(4) 0.15840(18) 0.07713(18) 0.0279(7) Uani 1 1 d . . .
C37B C 0.2410(4) 0.1053(2) 0.02654(19) 0.0334(8) Uani 1 1 d . . .
H37B H 0.1610 0.1114 -0.0073 0.040 Uiso 1 1 calc R . .
C38B C 0.3159(5) 0.0422(2) 0.0258(2) 0.0464(11) Uani 1 1 d . . .
H38B H 0.2866 0.0057 -0.0092 0.056 Uiso 1 1 calc R . .
C39B C 0.4310(6) 0.0324(2) 0.0751(2) 0.0541(13) Uani 1 1 d . . .
H39B H 0.4810 -0.0107 0.0744 0.065 Uiso 1 1 calc R . .
H35B H 0.2928 0.2717 0.1760 0.041(12) Uiso 1 1 d R . .
C40B C 0.4721(5) 0.0850(3) 0.1246(2) 0.0505(12) Uani 1 1 d . . .
H40B H 0.5514 0.0783 0.1589 0.061 Uiso 1 1 calc R . .
C41B C 0.4016(4) 0.1480(2) 0.1266(2) 0.0376(8) Uani 1 1 d . . .
H41B H 0.4326 0.1842 0.1617 0.045 Uiso 1 1 calc R . .
N1C N 0.4951(3) 0.36293(17) -0.25104(15) 0.0294(6) Uani 1 1 d . . .
C2C C 0.4650(3) 0.3746(2) -0.18736(19) 0.0331(8) Uani 1 1 d . . .
H2C H 0.5343 0.3848 -0.1477 0.040 Uiso 1 1 calc R . .
C3C C 0.3368(3) 0.3728(2) -0.17458(18) 0.0313(7) Uani 1 1 d . . .
H3C H 0.3210 0.3839 -0.1278 0.038 Uiso 1 1 calc R . .
C4C C 0.2344(3) 0.35505(18) -0.22944(17) 0.0262(7) Uani 1 1 d . . .
C5C C 0.1693(3) 0.31015(18) -0.35740(18) 0.0254(6) Uani 1 1 d . . .
H5C H 0.0816 0.3019 -0.3521 0.030 Uiso 1 1 calc R . .
C6C C 0.2049(3) 0.29571(18) -0.42187(17) 0.0262(7) Uani 1 1 d . . .
C7C C 0.3341(3) 0.3111(2) -0.43249(18) 0.0290(7) Uani 1 1 d . . .
H7C H 0.3554 0.3048 -0.4788 0.035 Uiso 1 1 calc R . .
C8C C 0.4257(3) 0.33471(19) -0.37614(18) 0.0276(7) Uani 1 1 d . . .
H8C H 0.5121 0.3442 -0.3830 0.033 Uiso 1 1 calc R . .
C9C C 0.0940(3) 0.35628(19) -0.21667(17) 0.0277(7) Uani 1 1 d . . .
H9C H 0.0471 0.3112 -0.2369 0.033 Uiso 1 1 calc R . .
C10C C 0.0252(3) 0.42324(18) -0.25559(16) 0.0225(6) Uani 1 1 d . . .
H10C H 0.0397 0.4224 -0.3065 0.027 Uiso 1 1 calc R . .
N11C N -0.1217(3) 0.42095(16) -0.25907(14) 0.0230(5) Uani 1 1 d . . .
H11C H -0.148(4) 0.377(3) -0.278(2) 0.048(13) Uiso 1 1 d . . .
C12C C -0.1847(3) 0.4792(2) -0.30923(18) 0.0284(7) Uani 1 1 d . . .
H12L H -0.2812 0.4754 -0.3159 0.034 Uiso 1 1 calc R . .
H12K H -0.1605 0.4732 -0.3571 0.034 Uiso 1 1 calc R . .
C13C C -0.1394(4) 0.5537(2) -0.2776(2) 0.0323(8) Uani 1 1 d . . .
H13C H -0.2165 0.5788 -0.2644 0.039 Uiso 1 1 calc R . .
C14C C -0.0364(3) 0.5419(2) -0.20759(19) 0.0310(7) Uani 1 1 d . . .
H14C H -0.0026 0.5898 -0.1869 0.037 Uiso 1 1 calc R . .
C15C C 0.0761(3) 0.4959(2) -0.2223(2) 0.0305(7) Uani 1 1 d . . .
H15L H 0.1395 0.4873 -0.1765 0.037 Uiso 1 1 calc R . .
H15K H 0.1221 0.5220 -0.2559 0.037 Uiso 1 1 calc R . .
C16C C -0.1035(4) 0.5018(2) -0.1539(2) 0.0370(8) Uani 1 1 d . . .
H16L H -0.0390 0.4915 -0.1089 0.044 Uiso 1 1 calc R . .
H16K H -0.1738 0.5325 -0.1414 0.044 Uiso 1 1 calc R . .
C17C C -0.1610(3) 0.4314(2) -0.18737(18) 0.0295(7) Uani 1 1 d . . .
H17L H -0.1287 0.3903 -0.1549 0.035 Uiso 1 1 calc R . .
H17K H -0.2577 0.4328 -0.1942 0.035 Uiso 1 1 calc R . .
C18C C -0.0920(5) 0.5991(2) -0.3333(2) 0.0458(10) Uani 1 1 d . . .
H18C H -0.0273 0.5788 -0.3565 0.055 Uiso 1 1 calc R . .
C19C C -0.1329(5) 0.6643(3) -0.3520(3) 0.0543(12) Uani 1 1 d . . .
H19L H -0.1975 0.6865 -0.3299 0.065 Uiso 1 1 calc R . .
H19K H -0.0983 0.6899 -0.3878 0.065 Uiso 1 1 calc R . .
C20C C 0.3949(3) 0.34554(18) -0.30676(17) 0.0236(6) Uani 1 1 d . . .
C21C C 0.2623(3) 0.33726(18) -0.29855(17) 0.0244(6) Uani 1 1 d . . .
O22C O 0.1274(2) 0.26546(15) -0.48090(14) 0.0355(6) Uani 1 1 d . . .
C23C C 0.0032(4) 0.2396(3) -0.4720(2) 0.0442(10) Uani 1 1 d . . .
H23N H 0.0153 0.2022 -0.4342 0.066 Uiso 1 1 calc R . .
H23L H -0.0436 0.2188 -0.5177 0.066 Uiso 1 1 calc R . .
H23M H -0.0477 0.2799 -0.4578 0.066 Uiso 1 1 calc R . .
O24C O 0.0895(3) 0.36288(18) -0.14270(13) 0.0415(7) Uani 1 1 d . . .
H24C H 0.1297 0.3279 -0.1197 0.050 Uiso 1 1 calc R . .
O31C O -0.2138(3) 0.32341(14) -0.37112(13) 0.0382(6) Uani 1 1 d . . .
C32C C -0.2731(3) 0.26411(18) -0.37151(17) 0.0261(7) Uani 1 1 d . . .
O33C O -0.3331(3) 0.23133(16) -0.42503(13) 0.0390(6) Uani 1 1 d . . .
C34C C -0.2678(3) 0.22885(18) -0.29679(16) 0.0246(6) Uani 1 1 d . . .
H34C H -0.3492 0.1996 -0.2981 0.030 Uiso 1 1 calc R . .
O35C O -0.2574(2) 0.28150(13) -0.24130(12) 0.0267(5) Uani 1 1 d . . .
H35C H -0.3304 0.3016 -0.2432 0.032 Uiso 1 1 calc R . .
C36C C -0.1501(3) 0.17905(18) -0.28080(17) 0.0248(6) Uani 1 1 d . . .
C37C C -0.1340(4) 0.1256(2) -0.3310(2) 0.0325(7) Uani 1 1 d . . .
H37C H -0.1992 0.1193 -0.3736 0.039 Uiso 1 1 calc R . .
C38C C -0.0254(4) 0.0823(2) -0.3192(2) 0.0422(9) Uani 1 1 d . . .
H38C H -0.0152 0.0461 -0.3537 0.051 Uiso 1 1 calc R . .
C39C C 0.0705(4) 0.0910(2) -0.2567(2) 0.0442(10) Uani 1 1 d . . .
H39C H 0.1475 0.0621 -0.2493 0.053 Uiso 1 1 calc R . .
C40C C 0.0531(4) 0.1416(2) -0.2060(2) 0.0384(9) Uani 1 1 d . . .
H40C H 0.1171 0.1465 -0.1627 0.046 Uiso 1 1 calc R . .
C41C C -0.0568(3) 0.18535(19) -0.21746(18) 0.0283(7) Uani 1 1 d . . .
H41C H -0.0684 0.2199 -0.1818 0.034 Uiso 1 1 calc R . .
O33A O 0.3798(3) 0.24855(14) 0.26931(12) 0.0343(6) 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 0.0033 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 116.9(3) . . ?
N1A C2A C3A 124.2(3) . . ?
N1A C2A H2A 117.9 . . ?
C3A C2A H2A 117.9 . . ?
C4A C3A C2A 120.0(3) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C21A 118.4(3) . . ?
C3A C4A C9A 119.4(3) . . ?
C21A C4A C9A 122.2(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 113.6(3) . . ?
C5A C6A C7A 120.8(3) . . ?
C8A C7A C6A 120.7(3) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C20A 120.7(3) . . ?
C7A C8A H8A 119.6 . . ?
C20A C8A H8A 119.6 . . ?
O24A C9A C4A 109.8(2) . . ?
O24A C9A C10A 108.9(2) . . ?
C4A C9A C10A 108.5(2) . . ?
O24A C9A H9A 109.9 . . ?
C4A C9A H9A 109.9 . . ?
C10A C9A H9A 109.9 . . ?
N11A C10A C15A 108.0(2) . . ?
N11A C10A C9A 111.7(2) . . ?
C15A C10A C9A 113.8(2) . . ?
N11A C10A H10A 107.7 . . ?
C15A C10A H10A 107.7 . . ?
C9A C10A H10A 107.7 . . ?
C17A N11A C12A 108.6(3) . . ?
C17A N11A C10A 113.6(2) . . ?
C12A N11A C10A 109.3(2) . . ?
C17A N11A H11A 113(3) . . ?
C12A N11A H11A 99(3) . . ?
C10A N11A H11A 113(3) . . ?
N11A C12A C13A 109.6(3) . . ?
N11A C12A H12G 109.7 . . ?
C13A C12A H12G 109.7 . . ?
N11A C12A H12F 109.7 . . ?
C13A C12A H12F 109.7 . . ?
H12G C12A H12F 108.2 . . ?
C18A C13A C12A 117.4(3) . . ?
C18A C13A C14A 109.5(3) . . ?
C12A C13A C14A 107.7(3) . . ?
C18A C13A H13A 107.3 . . ?
C12A C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C16A C14A C15A 110.1(3) . . ?
C16A C14A C13A 109.0(3) . . ?
C15A C14A C13A 109.2(3) . . ?
C16A C14A H14A 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C10A C15A C14A 109.9(3) . . ?
C10A C15A H15F 109.7 . . ?
C14A C15A H15F 109.7 . . ?
C10A C15A H15G 109.7 . . ?
C14A C15A H15G 109.7 . . ?
H15F C15A H15G 108.2 . . ?
C17A C16A C14A 109.3(3) . . ?
C17A C16A H16F 109.8 . . ?
C14A C16A H16F 109.8 . . ?
C17A C16A H16G 109.8 . . ?
C14A C16A H16G 109.8 . . ?
H16F C16A H16G 108.3 . . ?
N11A C17A C16A 109.3(3) . . ?
N11A C17A H17F 109.8 . . ?
C16A C17A H17F 109.8 . . ?
N11A C17A H17G 109.8 . . ?
C16A C17A H17G 109.8 . . ?
H17F C17A H17G 108.3 . . ?
C19A C18A C13A 128.5(5) . . ?
C19A C18A H18A 115.8 . . ?
C13A C18A H18A 115.8 . . ?
C18A C19A H19F 120.0 . . ?
C18A C19A H19G 120.0 . . ?
H19F C19A H19G 120.0 . . ?
N1A C20A C8A 117.3(3) . . ?
N1A C20A C21A 123.5(3) . . ?
C8A C20A C21A 119.2(3) . . ?
C4A C21A C5A 124.4(3) . . ?
C4A C21A C20A 116.9(3) . . ?
C5A C21A C20A 118.7(3) . . ?
C6A O22A C23A 117.7(3) . . ?
O22A C23A H23H 109.5 . . ?
O22A C23A H23F 109.5 . . ?
H23H C23A H23F 109.5 . . ?
O22A C23A H23G 109.5 . . ?
H23H C23A H23G 109.5 . . ?
H23F C23A H23G 109.5 . . ?
C9A O24A H24A 109.5 . . ?
O33A C32A O31A 126.4(3) . . ?
O33A C32A C34A 116.8(3) . . ?
O31A C32A C34A 116.9(3) . . ?
O35A C34A C36A 113.5(3) . . ?
O35A C34A C32A 108.5(3) . . ?
C36A C34A C32A 109.8(3) . . ?
O35A C34A H34A 108.3 . . ?
C36A C34A H34A 108.3 . . ?
C32A C34A H34A 108.3 . . ?
C34A O35A H35A 109.5 . . ?
C41A C36A C37A 118.2(3) . . ?
C41A C36A C34A 121.4(3) . . ?
C37A C36A C34A 120.4(3) . . ?
C38A C37A C36A 120.1(3) . . ?
C38A C37A H37A 119.9 . . ?
C36A C37A H37A 119.9 . . ?
C39A C38A C37A 120.7(4) . . ?
C39A C38A H38A 119.7 . . ?
C37A C38A H38A 119.7 . . ?
C40A C39A C38A 119.5(4) . . ?
C40A C39A H39A 120.3 . . ?
C38A C39A H39A 120.3 . . ?
C39A C40A C41A 120.2(4) . . ?
C39A C40A H40A 119.9 . . ?
C41A C40A H40A 119.9 . . ?
C36A C41A C40A 121.3(3) . . ?
C36A C41A H41A 119.3 . . ?
C40A C41A H41A 119.3 . . ?
C2B N1B C20B 117.0(3) . . ?
N1B C2B C3B 124.3(4) . . ?
N1B C2B H2B 117.8 . . ?
C3B C2B H2B 117.8 . . ?
C4B C3B C2B 119.7(3) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C21B 118.2(3) . . ?
C3B C4B C9B 118.5(3) . . ?
C21B C4B C9B 123.3(3) . . ?
C6B C5B C21B 120.0(3) . . ?
C6B C5B H5B 120.0 . . ?
C21B C5B H5B 120.0 . . ?
O22B C6B C5B 126.0(3) . . ?
O22B C6B C7B 113.6(3) . . ?
C5B C6B C7B 120.4(3) . . ?
C8B C7B C6B 120.7(3) . . ?
C8B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C7B C8B C20B 120.7(3) . . ?
C7B C8B H8B 119.7 . . ?
C20B C8B H8B 119.7 . . ?
O24B C9B C4B 110.3(2) . . ?
O24B C9B C10B 108.8(2) . . ?
C4B C9B C10B 109.8(2) . . ?
O24B C9B H9B 109.3 . . ?
C4B C9B H9B 109.3 . . ?
C10B C9B H9B 109.3 . . ?
N11B C10B C15B 107.3(2) . . ?
N11B C10B C9B 111.3(2) . . ?
C15B C10B C9B 114.9(3) . . ?
N11B C10B H10B 107.7 . . ?
C15B C10B H10B 107.7 . . ?
C9B C10B H10B 107.7 . . ?
C17B N11B C12B 108.7(3) . . ?
C17B N11B C10B 114.0(2) . . ?
C12B N11B C10B 109.3(2) . . ?
C17B N11B H11B 117(3) . . ?
C12B N11B H11B 102(3) . . ?
C10B N11B H11B 105(3) . . ?
N11B C12B C13B 109.9(3) . . ?
N11B C12B H12I 109.7 . . ?
C13B C12B H12I 109.7 . . ?
N11B C12B H12J 109.7 . . ?
C13B C12B H12J 109.7 . . ?
H12I C12B H12J 108.2 . . ?
C18B C13B C12B 111.2(3) . . ?
C18B C13B C14B 113.8(3) . . ?
C12B C13B C14B 107.4(3) . . ?
C18B C13B H13B 108.1 . . ?
C12B C13B H13B 108.1 . . ?
C14B C13B H13B 108.1 . . ?
C15B C14B C16B 109.5(3) . . ?
C15B C14B C13B 110.0(3) . . ?
C16B C14B C13B 108.4(3) . . ?
C15B C14B H14B 109.6 . . ?
C16B C14B H14B 109.6 . . ?
C13B C14B H14B 109.6 . . ?
C14B C15B C10B 110.3(3) . . ?
C14B C15B H15I 109.6 . . ?
C10B C15B H15I 109.6 . . ?
C14B C15B H15J 109.6 . . ?
C10B C15B H15J 109.6 . . ?
H15I C15B H15J 108.1 . . ?
C17B C16B C14B 108.8(3) . . ?
C17B C16B H16J 109.9 . . ?
C14B C16B H16J 109.9 . . ?
C17B C16B H16I 109.9 . . ?
C14B C16B H16I 109.9 . . ?
H16J C16B H16I 108.3 . . ?
N11B C17B C16B 109.3(3) . . ?
N11B C17B H17J 109.8 . . ?
C16B C17B H17J 109.8 . . ?
N11B C17B H17I 109.8 . . ?
C16B C17B H17I 109.8 . . ?
H17J C17B H17I 108.3 . . ?
C19B C18B C13B 123.0(4) . . ?
C19B C18B H18B 118.5 . . ?
C13B C18B H18B 118.5 . . ?
C18B C19B H19J 120.0 . . ?
C18B C19B H19I 120.0 . . ?
H19J C19B H19I 120.0 . . ?
N1B C20B C8B 117.2(3) . . ?
N1B C20B C21B 123.6(3) . . ?
C8B C20B C21B 119.3(3) . . ?
C4B C21B C5B 123.8(3) . . ?
C4B C21B C20B 117.2(3) . . ?
C5B C21B C20B 119.0(3) . . ?
C6B O22B C23B 117.0(3) . . ?
O22B C23B H23K 109.5 . . ?
O22B C23B H23I 109.5 . . ?
H23K C23B H23I 109.5 . . ?
O22B C23B H23J 109.5 . . ?
H23K C23B H23J 109.5 . . ?
H23I C23B H23J 109.5 . . ?
C9B O24B H24B 102(3) . . ?
O33B C32B O31B 124.0(4) . . ?
O33B C32B C34B 120.0(4) . . ?
O31B C32B C34B 116.0(3) . . ?
O35B C34B C36B 113.8(3) . . ?
O35B C34B C32B 107.4(3) . . ?
C36B C34B C32B 109.6(3) . . ?
O35B C34B H34B 108.6 . . ?
C36B C34B H34B 108.6 . . ?
C32B C34B H34B 108.6 . . ?
C34B O35B H35B 125.5 . . ?
C37B C36B C41B 119.6(3) . . ?
C37B C36B C34B 118.8(3) . . ?
C41B C36B C34B 121.6(3) . . ?
C36B C37B C38B 118.9(4) . . ?
C36B C37B H37B 120.5 . . ?
C38B C37B H37B 120.5 . . ?
C39B C38B C37B 121.0(4) . . ?
C39B C38B H38B 119.5 . . ?
C37B C38B H38B 119.5 . . ?
C40B C39B C38B 119.0(4) . . ?
C40B C39B H39B 120.5 . . ?
C38B C39B H39B 120.5 . . ?
C39B C40B C41B 121.5(4) . . ?
C39B C40B H40B 119.2 . . ?
C41B C40B H40B 119.2 . . ?
C40B C41B C36B 119.9(4) . . ?
C40B C41B H41B 120.1 . . ?
C36B C41B H41B 120.1 . . ?
C2C N1C C20C 117.1(3) . . ?
N1C C2C C3C 124.0(3) . . ?
N1C C2C H2C 118.0 . . ?
C3C C2C H2C 118.0 . . ?
C4C C3C C2C 120.1(3) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C3C C4C C21C 118.4(3) . . ?
C3C C4C C9C 120.2(3) . . ?
C21C C4C C9C 121.4(3) . . ?
C6C C5C C21C 120.2(3) . . ?
C6C C5C H5C 119.9 . . ?
C21C C5C H5C 119.9 . . ?
O22C C6C C5C 125.9(3) . . ?
O22C C6C C7C 113.0(3) . . ?
C5C C6C C7C 121.1(3) . . ?
C8C C7C C6C 119.5(3) . . ?
C8C C7C H7C 120.2 . . ?
C6C C7C H7C 120.2 . . ?
C7C C8C C20C 121.0(3) . . ?
C7C C8C H8C 119.5 . . ?
C20C C8C H8C 119.5 . . ?
O24C C9C C4C 112.2(3) . . ?
O24C C9C C10C 107.4(3) . . ?
C4C C9C C10C 107.9(3) . . ?
O24C C9C H9C 109.8 . . ?
C4C C9C H9C 109.8 . . ?
C10C C9C H9C 109.8 . . ?
N11C C10C C15C 107.9(3) . . ?
N11C C10C C9C 111.7(3) . . ?
C15C C10C C9C 114.6(3) . . ?
N11C C10C H10C 107.5 . . ?
C15C C10C H10C 107.5 . . ?
C9C C10C H10C 107.5 . . ?
C12C N11C C17C 108.3(3) . . ?
C12C N11C C10C 108.7(3) . . ?
C17C N11C C10C 114.2(2) . . ?
C12C N11C H11C 110(3) . . ?
C17C N11C H11C 110(3) . . ?
C10C N11C H11C 105(3) . . ?
N11C C12C C13C 109.5(3) . . ?
N11C C12C H12L 109.8 . . ?
C13C C12C H12L 109.8 . . ?
N11C C12C H12K 109.8 . . ?
C13C C12C H12K 109.8 . . ?
H12L C12C H12K 108.2 . . ?
C18C C13C C12C 110.3(3) . . ?
C18C C13C C14C 114.1(3) . . ?
C12C C13C C14C 108.3(3) . . ?
C18C C13C H13C 108.0 . . ?
C12C C13C H13C 108.0 . . ?
C14C C13C H13C 108.0 . . ?
C15C C14C C16C 108.8(3) . . ?
C15C C14C C13C 110.7(3) . . ?
C16C C14C C13C 107.7(3) . . ?
C15C C14C H14C 109.9 . . ?
C16C C14C H14C 109.9 . . ?
C13C C14C H14C 109.9 . . ?
C14C C15C C10C 110.3(3) . . ?
C14C C15C H15L 109.6 . . ?
C10C C15C H15L 109.6 . . ?
C14C C15C H15K 109.6 . . ?
C10C C15C H15K 109.6 . . ?
H15L C15C H15K 108.1 . . ?
C17C C16C C14C 109.4(3) . . ?
C17C C16C H16L 109.8 . . ?
C14C C16C H16L 109.8 . . ?
C17C C16C H16K 109.8 . . ?
C14C C16C H16K 109.8 . . ?
H16L C16C H16K 108.2 . . ?
N11C C17C C16C 109.2(3) . . ?
N11C C17C H17L 109.8 . . ?
C16C C17C H17L 109.8 . . ?
N11C C17C H17K 109.8 . . ?
C16C C17C H17K 109.8 . . ?
H17L C17C H17K 108.3 . . ?
C19C C18C C13C 124.7(4) . . ?
C19C C18C H18C 117.6 . . ?
C13C C18C H18C 117.6 . . ?
C18C C19C H19L 120.0 . . ?
C18C C19C H19K 120.0 . . ?
H19L C19C H19K 120.0 . . ?
N1C C20C C8C 117.6(3) . . ?
N1C C20C C21C 123.4(3) . . ?
C8C C20C C21C 119.0(3) . . ?
C5C C21C C4C 124.5(3) . . ?
C5C C21C C20C 118.7(3) . . ?
C4C C21C C20C 116.7(3) . . ?
C6C O22C C23C 116.6(3) . . ?
O22C C23C H23N 109.5 . . ?
O22C C23C H23L 109.5 . . ?
H23N C23C H23L 109.5 . . ?
O22C C23C H23M 109.5 . . ?
H23N C23C H23M 109.5 . . ?
H23L C23C H23M 109.5 . . ?
C9C O24C H24C 109.5 . . ?
O33C C32C O31C 126.9(3) . . ?
O33C C32C C34C 117.5(3) . . ?
O31C C32C C34C 115.7(3) . . ?
O35C C34C C36C 109.1(2) . . ?
O35C C34C C32C 111.7(3) . . ?
C36C C34C C32C 108.5(3) . . ?
O35C C34C H34C 109.1 . . ?
C36C C34C H34C 109.1 . . ?
C32C C34C H34C 109.1 . . ?
C34C O35C H35C 109.5 . . ?
C41C C36C C37C 118.9(3) . . ?
C41C C36C C34C 121.5(3) . . ?
C37C C36C C34C 119.6(3) . . ?
C38C C37C C36C 120.6(4) . . ?
C38C C37C H37C 119.7 . . ?
C36C C37C H37C 119.7 . . ?
C37C C38C C39C 120.1(4) . . ?
C37C C38C H38C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C40C C39C C38C 119.7(4) . . ?
C40C C39C H39C 120.2 . . ?
C38C C39C H39C 120.2 . . ?
C39C C40C C41C 120.5(4) . . ?
C39C C40C H40C 119.8 . . ?
C41C C40C H40C 119.8 . . ?
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 1.304(5) . ?
N1A C20A 1.365(5) . ?
C2A C3A 1.412(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.367(5) . ?
C3A H3A 0.9500 . ?
C4A C21A 1.416(4) . ?
C4A C9A 1.523(4) . ?
C5A C6A 1.373(5) . ?
C5A C21A 1.420(5) . ?
C5A H5A 0.9500 . ?
C6A O22A 1.358(4) . ?
C6A C7A 1.419(5) . ?
C7A C8A 1.343(6) . ?
C7A H7A 0.9500 . ?
C8A C20A 1.416(5) . ?
C8A H8A 0.9500 . ?
C9A O24A 1.419(4) . ?
C9A C10A 1.532(4) . ?
C9A H9A 1.0000 . ?
C10A N11A 1.514(4) . ?
C10A C15A 1.527(4) . ?
C10A H10A 1.0000 . ?
N11A C17A 1.499(4) . ?
N11A C12A 1.509(4) . ?
N11A H11A 0.81(5) . ?
C12A C13A 1.538(5) . ?
C12A H12G 0.9900 . ?
C12A H12F 0.9900 . ?
C13A C18A 1.485(6) . ?
C13A C14A 1.542(5) . ?
C13A H13A 1.0000 . ?
C14A C16A 1.528(6) . ?
C14A C15A 1.529(5) . ?
C14A H14A 1.0000 . ?
C15A H15F 0.9900 . ?
C15A H15G 0.9900 . ?
C16A C17A 1.515(5) . ?
C16A H16F 0.9900 . ?
C16A H16G 0.9900 . ?
C17A H17F 0.9900 . ?
C17A H17G 0.9900 . ?
C18A C19A 1.259(7) . ?
C18A H18A 0.9500 . ?
C19A H19F 0.9500 . ?
C19A H19G 0.9500 . ?
C20A C21A 1.435(4) . ?
O22A C23A 1.428(5) . ?
C23A H23H 0.9800 . ?
C23A H23F 0.9800 . ?
C23A H23G 0.9800 . ?
O24A H24A 0.8400 . ?
O31A C32A 1.254(4) . ?
C32A O33A 1.232(4) . ?
C32A C34A 1.549(4) . ?
C34A O35A 1.411(4) . ?
C34A C36A 1.519(5) . ?
C34A H34A 1.0000 . ?
O35A H35A 0.8400 . ?
C36A C41A 1.377(5) . ?
C36A C37A 1.397(5) . ?
C37A C38A 1.381(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.378(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.369(6) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.381(5) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
N1B C2B 1.308(5) . ?
N1B C20B 1.357(5) . ?
C2B C3B 1.405(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.375(5) . ?
C3B H3B 0.9500 . ?
C4B C21B 1.414(4) . ?
C4B C9B 1.529(4) . ?
C5B C6B 1.379(4) . ?
C5B C21B 1.417(4) . ?
C5B H5B 0.9500 . ?
C6B O22B 1.350(4) . ?
C6B C7B 1.416(5) . ?
C7B C8B 1.351(5) . ?
C7B H7B 0.9500 . ?
C8B C20B 1.417(5) . ?
C8B H8B 0.9500 . ?
C9B O24B 1.418(4) . ?
C9B C10B 1.535(4) . ?
C9B H9B 1.0000 . ?
C10B N11B 1.510(4) . ?
C10B C15B 1.530(4) . ?
C10B H10B 1.0000 . ?
N11B C17B 1.493(4) . ?
N11B C12B 1.497(4) . ?
N11B H11B 0.81(4) . ?
C12B C13B 1.535(5) . ?
C12B H12I 0.9900 . ?
C12B H12J 0.9900 . ?
C13B C18B 1.495(5) . ?
C13B C14B 1.543(5) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.522(5) . ?
C14B C16B 1.529(5) . ?
C14B H14B 1.0000 . ?
C15B H15I 0.9900 . ?
C15B H15J 0.9900 . ?
C16B C17B 1.516(5) . ?
C16B H16J 0.9900 . ?
C16B H16I 0.9900 . ?
C17B H17J 0.9900 . ?
C17B H17I 0.9900 . ?
C18B C19B 1.313(6) . ?
C18B H18B 0.9500 . ?
C19B H19J 0.9500 . ?
C19B H19I 0.9500 . ?
C20B C21B 1.425(4) . ?
O22B C23B 1.430(5) . ?
C23B H23K 0.9800 . ?
C23B H23I 0.9800 . ?
C23B H23J 0.9800 . ?
O24B H24B 0.91(5) . ?
O31B C32B 1.253(5) . ?
C32B O33B 1.226(5) . ?
C32B C34B 1.548(5) . ?
C34B O35B 1.417(4) . ?
C34B C36B 1.515(5) . ?
C34B H34B 1.0000 . ?
O35B H35B 0.9068 . ?
C36B C37B 1.380(5) . ?
C36B C41B 1.387(5) . ?
C37B C38B 1.400(6) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.375(7) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.355(7) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.377(6) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
N1C C2C 1.316(5) . ?
N1C C20C 1.364(4) . ?
C2C C3C 1.404(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.369(5) . ?
C3C H3C 0.9500 . ?
C4C C21C 1.427(4) . ?
C4C C9C 1.528(5) . ?
C5C C6C 1.365(5) . ?
C5C C21C 1.411(4) . ?
C5C H5C 0.9500 . ?
C6C O22C 1.358(4) . ?
C6C C7C 1.427(5) . ?
C7C C8C 1.352(5) . ?
C7C H7C 0.9500 . ?
C8C C20C 1.421(5) . ?
C8C H8C 0.9500 . ?
C9C O24C 1.409(4) . ?
C9C C10C 1.538(4) . ?
C9C H9C 1.0000 . ?
C10C N11C 1.518(4) . ?
C10C C15C 1.528(5) . ?
C10C H10C 1.0000 . ?
N11C C12C 1.493(4) . ?
N11C C17C 1.500(4) . ?
N11C H11C 0.91(5) . ?
C12C C13C 1.533(5) . ?
C12C H12L 0.9900 . ?
C12C H12K 0.9900 . ?
C13C C18C 1.499(6) . ?
C13C C14C 1.542(5) . ?
C13C H13C 1.0000 . ?
C14C C15C 1.515(5) . ?
C14C C16C 1.529(6) . ?
C14C H14C 1.0000 . ?
C15C H15L 0.9900 . ?
C15C H15K 0.9900 . ?
C16C C17C 1.514(5) . ?
C16C H16L 0.9900 . ?
C16C H16K 0.9900 . ?
C17C H17L 0.9900 . ?
C17C H17K 0.9900 . ?
C18C C19C 1.299(6) . ?
C18C H18C 0.9500 . ?
C19C H19L 0.9500 . ?
C19C H19K 0.9500 . ?
C20C C21C 1.428(4) . ?
O22C C23C 1.419(5) . ?
C23C H23N 0.9800 . ?
C23C H23L 0.9800 . ?
C23C H23M 0.9800 . ?
O24C H24C 0.8400 . ?
O31C C32C 1.254(4) . ?
C32C O33C 1.234(4) . ?
C32C C34C 1.542(4) . ?
C34C O35C 1.414(4) . ?
C34C C36C 1.513(5) . ?
C34C H34C 1.0000 . ?
O35C H35C 0.8400 . ?
C36C C41C 1.387(5) . ?
C36C C37C 1.398(5) . ?
C37C C38C 1.366(5) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.394(6) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.372(6) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.381(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 0.83(4) 1.92(4) 2.712(3) 160(4) .
N11B H11B O31B 0.81(3) 1.83(3) 2.576(3) 153(3) .
N11C H11C O31C 0.92(4) 2.00(4) 2.791(3) 143(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 -6.5(4) . . . . ?
C3A C4A C9A O24A -21.1(3) . . . . ?
N11A C10A C9A O24A -79.8(2) . . . . ?
C14A C13A C18A C19A 120.8(4) . . . . ?
C41A C36A C34A C32A 120.2(3) . . . . ?
O31A C32A C34A O35A 13.5(3) . . . . ?
C5B C6B O22B C23B -9.4(4) . . . . ?
C3B C4B C9B O24B -17.3(3) . . . . ?
N11B C10B C9B O24B -78.7(2) . . . . ?
C14B C13B C18B C19B -111.4(4) . . . . ?
C41B C36B C34B C32B 123.4(3) . . . . ?
O31B C32B C34B O35B 19.4(3) . . . . ?
C5C C6C O22C C23C -7.6(4) . . . . ?
C3C C4C C9C O24C -11.4(4) . . . . ?
N11C C10C C9C O24C -70.5(3) . . . . ?
C14C C13C C18C C19C -111.1(4) . . . . ?
C41C C36C C34C C32C 126.0(3) . . . . ?
O31C C32C C34C O35C 29.6(3) . . . . ?
