#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106018.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_7106018
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                 102.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.4377(14)
_cell_length_b                   18.501(2)
_cell_length_c                   19.116(2)
_cell_measurement_reflns_used    6629
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.00
_cell_volume                     3606.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47197
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.090
_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    1.317
_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         0.282
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0329
_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)+(0.0408P)²+0.8275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                6192
_reflns_number_total             6629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04279J.TXT
_cod_data_source_block           4
_cod_original_cell_volume        3606.5(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7106018
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 -0.3609(2) 0.05759(13) 0.43157(12) 0.0262(5) Uani 1 1 d . . .
C2A C -0.3382(3) 0.07526(15) 0.36857(15) 0.0264(6) Uani 1 1 d . . .
H2A H -0.4110 0.0887 0.3319 0.032 Uiso 1 1 calc R . .
C3A C -0.2137(3) 0.07554(15) 0.35204(14) 0.0237(6) Uani 1 1 d . . .
H3A H -0.2037 0.0914 0.3062 0.028 Uiso 1 1 calc R . .
C4A C -0.1061(2) 0.05293(14) 0.40189(13) 0.0205(5) Uani 1 1 d . . .
C5A C -0.0256(3) -0.00324(14) 0.52315(13) 0.0234(6) Uani 1 1 d . . .
H5A H 0.0602 -0.0092 0.5148 0.028 Uiso 1 1 calc R . .
C6A C -0.0542(3) -0.02573(15) 0.58673(14) 0.0260(6) Uani 1 1 d . . .
C7A C -0.1782(3) -0.01185(16) 0.60241(15) 0.0289(6) Uani 1 1 d . . .
H7A H -0.1932 -0.0230 0.6485 0.035 Uiso 1 1 calc R . .
C8A C -0.2764(3) 0.01749(16) 0.55174(15) 0.0275(6) Uani 1 1 d . . .
H8A H -0.3600 0.0258 0.5624 0.033 Uiso 1 1 calc R . .
C9A C 0.0294(2) 0.05371(15) 0.38329(13) 0.0202(5) Uani 1 1 d . . .
H9A H 0.0771 0.0082 0.4009 0.024 Uiso 1 1 calc R . .
C10A C 0.1068(2) 0.11934(14) 0.42076(13) 0.0195(5) Uani 1 1 d . . .
H10A H 0.0933 0.1211 0.4710 0.023 Uiso 1 1 calc R . .
N11A N 0.2522(2) 0.11170(13) 0.42456(11) 0.0203(5) Uani 1 1 d . . .
H11A H 0.275(2) 0.0732(16) 0.4486(14) 0.012(6) Uiso 1 1 d . . .
C12A C 0.3221(3) 0.17301(15) 0.46797(14) 0.0256(6) Uani 1 1 d . . .
H12F H 0.4179 0.1644 0.4784 0.031 Uiso 1 1 calc R . .
H12G H 0.2936 0.1766 0.5140 0.031 Uiso 1 1 calc R . .
C13A C 0.2898(3) 0.24435(16) 0.42511(16) 0.0326(7) Uani 1 1 d . . .
H13A H 0.3688 0.2577 0.4061 0.039 Uiso 1 1 calc R . .
C14A C 0.1775(3) 0.22850(16) 0.36011(15) 0.0308(7) Uani 1 1 d . . .
H14A H 0.1478 0.2746 0.3344 0.037 Uiso 1 1 calc R . .
C15A C 0.0617(2) 0.19269(14) 0.38497(14) 0.0232(6) Uani 1 1 d . . .
H15G H -0.0118 0.1850 0.3434 0.028 Uiso 1 1 calc R . .
H15F H 0.0307 0.2246 0.4195 0.028 Uiso 1 1 calc R . .
C16A C 0.2295(3) 0.17714(19) 0.31013(15) 0.0349(7) Uani 1 1 d . . .
H16G H 0.2972 0.2018 0.2896 0.042 Uiso 1 1 calc R . .
H16F H 0.1572 0.1623 0.2703 0.042 Uiso 1 1 calc R . .
C17A C 0.2885(2) 0.11070(18) 0.35274(14) 0.0285(6) Uani 1 1 d . . .
H17G H 0.2546 0.0661 0.3266 0.034 Uiso 1 1 calc R . .
H17F H 0.3851 0.1112 0.3589 0.034 Uiso 1 1 calc R . .
C18A C 0.2583(3) 0.30690(18) 0.46696(19) 0.0443(8) Uani 1 1 d . . .
H23C H 0.2476 0.3516 0.4420 0.053 Uiso 1 1 calc R . .
C19A C 0.2433(4) 0.3098(2) 0.5324(2) 0.0620(11) Uani 1 1 d . . .
H24E H 0.2525 0.2672 0.5608 0.074 Uiso 1 1 calc R . .
H24F H 0.2230 0.3545 0.5520 0.074 Uiso 1 1 calc R . .
C20A C -0.2541(2) 0.03571(14) 0.48307(14) 0.0225(6) Uani 1 1 d . . .
C21A C -0.1260(2) 0.02906(14) 0.46992(13) 0.0217(5) Uani 1 1 d . . .
O22A O 0.02842(19) -0.06260(11) 0.63924(10) 0.0324(5) Uani 1 1 d . . .
C23A C 0.1492(3) -0.0864(2) 0.62342(17) 0.0438(9) Uani 1 1 d . . .
H23G H 0.2002 -0.0444 0.6140 0.066 Uiso 1 1 calc R . .
H23H H 0.1311 -0.1177 0.5811 0.066 Uiso 1 1 calc R . .
H23F H 0.1993 -0.1135 0.6643 0.066 Uiso 1 1 calc R . .
O24A O 0.01803(18) 0.05941(11) 0.30885(9) 0.0247(4) Uani 1 1 d . . .
H24A H 0.0213 0.0180 0.2913 0.030 Uiso 1 1 calc R . .
O31A O 0.3167(2) 0.01955(11) 0.53109(10) 0.0308(5) Uani 1 1 d . . .
C32A C 0.3963(2) -0.03301(15) 0.54781(14) 0.0236(6) Uani 1 1 d . . .
O33A O 0.44669(19) -0.05074(13) 0.60965(10) 0.0353(5) Uani 1 1 d . . .
C34A C 0.4247(2) -0.07751(15) 0.48505(14) 0.0260(6) Uani 1 1 d . . .
H34A H 0.5164 -0.0966 0.4979 0.031 Uiso 1 1 calc R . .
O35A O 0.40946(18) -0.03486(11) 0.42141(10) 0.0294(4) Uani 1 1 d . . .
H35A H 0.4722 -0.0057 0.4255 0.035 Uiso 1 1 calc R . .
C36A C 0.3289(3) -0.14044(15) 0.47269(14) 0.0243(6) Uani 1 1 d . . .
C37A C 0.3461(3) -0.19805(16) 0.51988(16) 0.0314(7) Uani 1 1 d . . .
H37A H 0.4208 -0.1992 0.5583 0.038 Uiso 1 1 calc R . .
C38A C 0.2563(3) -0.25415(18) 0.51210(16) 0.0398(8) Uani 1 1 d . . .
H38A H 0.2695 -0.2933 0.5450 0.048 Uiso 1 1 calc R . .
C39A C 0.1475(3) -0.25305(18) 0.45635(17) 0.0425(8) Uani 1 1 d . . .
H39A H 0.0848 -0.2910 0.4513 0.051 Uiso 1 1 calc R . .
C40A C 0.1305(3) -0.19684(17) 0.40840(17) 0.0361(7) Uani 1 1 d . . .
H40A H 0.0564 -0.1964 0.3696 0.043 Uiso 1 1 calc R . .
C41A C 0.2204(3) -0.14053(16) 0.41589(15) 0.0279(6) Uani 1 1 d . . .
H41A H 0.2078 -0.1020 0.3822 0.033 Uiso 1 1 calc R . .
N1B N -0.0853(2) 0.09775(13) 0.75866(13) 0.0283(5) Uani 1 1 d . . .
C2B C -0.0532(3) 0.13659(16) 0.70739(16) 0.0302(6) Uani 1 1 d . . .
H2B H -0.1167 0.1692 0.6820 0.036 Uiso 1 1 calc R . .
C3B C 0.0683(2) 0.13312(15) 0.68763(14) 0.0252(6) Uani 1 1 d . . .
H3B H 0.0843 0.1625 0.6496 0.030 Uiso 1 1 calc R . .
C4B C 0.1642(2) 0.08765(14) 0.72283(14) 0.0219(5) Uani 1 1 d . . .
C5B C 0.2255(2) -0.00660(14) 0.81968(13) 0.0214(5) Uani 1 1 d . . .
H5B H 0.3109 -0.0118 0.8105 0.026 Uiso 1 1 calc R . .
C6B C 0.1881(3) -0.04774(15) 0.87177(13) 0.0230(6) Uani 1 1 d . . .
C7B C 0.0615(3) -0.04021(16) 0.88671(15) 0.0279(6) Uani 1 1 d . . .
H7B H 0.0372 -0.0688 0.9231 0.034 Uiso 1 1 calc R . .
C8B C -0.0251(3) 0.00773(16) 0.84913(15) 0.0272(6) Uani 1 1 d . . .
H8B H -0.1097 0.0123 0.8595 0.033 Uiso 1 1 calc R . .
C9B C 0.2969(2) 0.08542(14) 0.70128(13) 0.0201(5) Uani 1 1 d . . .
H9B H 0.3306 0.0347 0.7046 0.024 Uiso 1 1 calc R . .
C10B C 0.3940(2) 0.13423(14) 0.75238(14) 0.0207(5) Uani 1 1 d . . .
H10B H 0.3799 0.1261 0.8019 0.025 Uiso 1 1 calc R . .
N11B N 0.5350(2) 0.11475(13) 0.75250(12) 0.0211(5) Uani 1 1 d . . .
H11B H 0.545(3) 0.0700(18) 0.7585(15) 0.020(7) Uiso 1 1 d . . .
C12B C 0.6240(3) 0.15094(15) 0.81450(15) 0.0251(6) Uani 1 1 d . . .
H12J H 0.7163 0.1390 0.8142 0.030 Uiso 1 1 calc R . .
H12I H 0.6046 0.1330 0.8599 0.030 Uiso 1 1 calc R . .
C13B C 0.6045(3) 0.23375(15) 0.80963(14) 0.0254(6) Uani 1 1 d . . .
H13B H 0.6911 0.2567 0.8094 0.030 Uiso 1 1 calc R . .
C14B C 0.5108(3) 0.25005(15) 0.73729(14) 0.0244(6) Uani 1 1 d . . .
H14B H 0.5008 0.3035 0.7306 0.029 Uiso 1 1 calc R . .
C15B C 0.3761(2) 0.21566(14) 0.73600(14) 0.0231(6) Uani 1 1 d . . .
H15J H 0.3180 0.2227 0.6883 0.028 Uiso 1 1 calc R . .
H15I H 0.3349 0.2392 0.7722 0.028 Uiso 1 1 calc R . .
C16B C 0.5677(3) 0.21788(16) 0.67703(15) 0.0279(6) Uani 1 1 d . . .
H16J H 0.6562 0.2380 0.6789 0.034 Uiso 1 1 calc R . .
H16I H 0.5113 0.2308 0.6302 0.034 Uiso 1 1 calc R . .
C17B C 0.5762(3) 0.13497(16) 0.68469(15) 0.0259(6) Uani 1 1 d . . .
H17I H 0.5178 0.1117 0.6432 0.031 Uiso 1 1 calc R . .
H17J H 0.6671 0.1186 0.6865 0.031 Uiso 1 1 calc R . .
C18B C 0.5545(3) 0.26384(18) 0.87160(15) 0.0328(7) Uani 1 1 d . . .
H18B H 0.4830 0.2395 0.8847 0.039 Uiso 1 1 calc R . .
C19B C 0.6010(4) 0.32086(18) 0.90917(17) 0.0447(8) Uani 1 1 d . . .
H19J H 0.6724 0.3469 0.8979 0.054 Uiso 1 1 calc R . .
H19I H 0.5633 0.3362 0.9477 0.054 Uiso 1 1 calc R . .
C20B C 0.0087(2) 0.05126(15) 0.79446(14) 0.0231(6) Uani 1 1 d . . .
C21B C 0.1358(2) 0.04399(14) 0.77939(13) 0.0207(5) Uani 1 1 d . . .
O22B O 0.26395(18) -0.09852(11) 0.91287(10) 0.0277(4) Uani 1 1 d . . .
C23B C 0.3867(3) -0.11532(17) 0.89479(15) 0.0304(6) Uani 1 1 d . . .
H23J H 0.4447 -0.0731 0.9040 0.046 Uiso 1 1 calc R . .
H23K H 0.3720 -0.1282 0.8440 0.046 Uiso 1 1 calc R . .
H23I H 0.4276 -0.1561 0.9240 0.046 Uiso 1 1 calc R . .
O24B O 0.28298(18) 0.11082(10) 0.63006(9) 0.0261(4) Uani 1 1 d . . .
H24B H 0.3061 0.0783 0.6047 0.031 Uiso 1 1 calc R . .
O31B O 0.54857(18) -0.02239(10) 0.79001(10) 0.0275(4) Uani 1 1 d . . .
C32B C 0.6376(2) -0.06446(14) 0.82015(14) 0.0198(5) Uani 1 1 d . . .
O33B O 0.69137(17) -0.06550(10) 0.88553(9) 0.0245(4) Uani 1 1 d . . .
C34B C 0.6815(2) -0.12297(14) 0.77341(13) 0.0219(6) Uani 1 1 d . . .
H34B H 0.787(3) -0.1338(16) 0.7924(15) 0.026 Uiso 1 1 d . . .
O35B O 0.67504(19) -0.10070(12) 0.70242(10) 0.0319(5) Uani 1 1 d . . .
H35B H 0.6037 -0.0792 0.6870 0.038 Uiso 1 1 calc R . .
C36B C 0.6003(2) -0.19022(14) 0.77743(13) 0.0212(5) Uani 1 1 d . . .
C37B C 0.6418(3) -0.24097(15) 0.83157(14) 0.0242(6) Uani 1 1 d . . .
H37B H 0.725(3) -0.2317(16) 0.8668(15) 0.025(7) Uiso 1 1 d . . .
C38B C 0.5683(3) -0.30238(16) 0.83609(15) 0.0315(7) Uani 1 1 d . . .
H38B H 0.598(3) -0.3410(19) 0.8749(18) 0.042(9) Uiso 1 1 d . . .
C39B C 0.4526(3) -0.31455(16) 0.78652(15) 0.0317(7) Uani 1 1 d . . .
H39B H 0.401(3) -0.360(2) 0.7908(17) 0.044(9) Uiso 1 1 d . . .
C40B C 0.4096(3) -0.26421(17) 0.73293(16) 0.0313(7) Uani 1 1 d . . .
H40B H 0.331(3) -0.2730(17) 0.6955(16) 0.030(8) Uiso 1 1 d . . .
C41B C 0.4829(3) -0.20196(15) 0.72829(14) 0.0249(6) Uani 1 1 d . . .
H41B H 0.454(3) -0.1656(18) 0.6897(16) 0.032(8) Uiso 1 1 d . . .
N1C N 0.2704(2) 0.03882(13) 1.07572(12) 0.0296(5) Uani 1 1 d . . .
C2C C 0.2983(3) 0.05974(17) 1.01472(15) 0.0301(6) Uani 1 1 d . . .
H2C H 0.2281 0.0761 0.9779 0.036 Uiso 1 1 calc R . .
C3C C 0.4249(3) 0.05947(15) 1.00061(14) 0.0254(6) Uani 1 1 d . . .
H3C H 0.4382 0.0767 0.9559 0.030 Uiso 1 1 calc R . .
C4C C 0.5301(3) 0.03444(13) 1.05118(14) 0.0221(5) Uani 1 1 d . . .
C5C C 0.6014(3) -0.02459(14) 1.17184(14) 0.0236(6) Uani 1 1 d . . .
H5C H 0.6891 -0.0290 1.1659 0.028 Uiso 1 1 calc R . .
C6C C 0.5671(3) -0.04920(15) 1.23359(14) 0.0268(6) Uani 1 1 d . . .
C7C C 0.4380(3) -0.03967(16) 1.24454(15) 0.0289(6) Uani 1 1 d . . .
H7C H 0.4176 -0.0543 1.2885 0.035 Uiso 1 1 calc R . .
C8C C 0.3436(3) -0.00986(15) 1.19292(15) 0.0293(6) Uani 1 1 d . . .
H8C H 0.2574 -0.0042 1.2009 0.035 Uiso 1 1 calc R . .
C9C C 0.6673(2) 0.03533(14) 1.03457(13) 0.0216(5) Uani 1 1 d . . .
H9C H 0.7106 -0.0124 1.0480 0.026 Uiso 1 1 calc R . .
C10C C 0.7502(2) 0.09563(14) 1.07816(13) 0.0194(5) Uani 1 1 d . . .
H10C H 0.7381 0.0919 1.1286 0.023 Uiso 1 1 calc R . .
N11C N 0.8953(2) 0.08617(13) 1.07998(12) 0.0230(5) Uani 1 1 d . . .
H11C H 0.917(3) 0.0419(19) 1.0933(16) 0.031(8) Uiso 1 1 d . . .
C12C C 0.9729(3) 0.13399(15) 1.13678(14) 0.0246(6) Uani 1 1 d . . .
H12L H 1.0677 0.1278 1.1382 0.030 Uiso 1 1 calc R . .
H12K H 0.9566 0.1200 1.1841 0.030 Uiso 1 1 calc R . .
C13C C 0.9340(3) 0.21415(16) 1.12136(15) 0.0270(6) Uani 1 1 d . . .
H13C H 1.0144 0.2412 1.1162 0.032 Uiso 1 1 calc R . .
C14C C 0.8354(3) 0.21692(16) 1.04850(14) 0.0272(6) Uani 1 1 d . . .
H17A H 0.8110 0.2682 1.0357 0.033 Uiso 1 1 calc R . .
C15C C 0.7115(2) 0.17309(14) 1.05184(14) 0.0224(5) Uani 1 1 d . . .
H15K H 0.6529 0.1712 1.0037 0.027 Uiso 1 1 calc R . .
H15L H 0.6634 0.1969 1.0849 0.027 Uiso 1 1 calc R . .
C16C C 0.8994(3) 0.18347(18) 0.99169(15) 0.0344(7) Uani 1 1 d . . .
H16L H 0.9807 0.2102 0.9895 0.041 Uiso 1 1 calc R . .
H16K H 0.8391 0.1869 0.9442 0.041 Uiso 1 1 calc R . .
C17C C 0.9324(3) 0.10334(18) 1.01010(15) 0.0315(7) Uani 1 1 d . . .
H17K H 0.8832 0.0718 0.9718 0.038 Uiso 1 1 calc R . .
H17L H 1.0273 0.0948 1.0141 0.038 Uiso 1 1 calc R . .
C18C C 0.8843(3) 0.24741(17) 1.18204(15) 0.0320(7) Uani 1 1 d . . .
H18C H 0.8097 0.2258 1.1945 0.038 Uiso 1 1 calc R . .
C19C C 0.9349(3) 0.30349(18) 1.21909(17) 0.0429(8) Uani 1 1 d . . .
H19L H 1.0096 0.3268 1.2084 0.052 Uiso 1 1 calc R . .
H19K H 0.8971 0.3211 1.2568 0.052 Uiso 1 1 calc R . .
C20C C 0.3724(3) 0.01317(15) 1.12671(14) 0.0266(6) Uani 1 1 d . . .
C21C C 0.5037(3) 0.00758(14) 1.11712(13) 0.0227(6) Uani 1 1 d . . .
O22C O 0.6490(2) -0.08430(11) 1.28796(10) 0.0316(5) Uani 1 1 d . . .
C23C C 0.7786(3) -0.09990(18) 1.27839(16) 0.0365(7) Uani 1 1 d . . .
H23M H 0.8236 -0.0546 1.2722 0.055 Uiso 1 1 calc R . .
H23N H 0.7733 -0.1303 1.2359 0.055 Uiso 1 1 calc R . .
H23L H 0.8276 -0.1255 1.3206 0.055 Uiso 1 1 calc R . .
O24C O 0.65996(18) 0.04816(10) 0.96127(9) 0.0246(4) Uani 1 1 d . . .
H24C H 0.6634 0.0086 0.9401 0.030 Uiso 1 1 calc R . .
O31C O 1.0664(6) -0.0665(4) 1.2585(3) 0.0279(14) Uani 0.688(4) 1 d P A 1
C32C C 1.0150(15) -0.0691(8) 1.1917(7) 0.056(5) Uani 0.688(4) 1 d P A 1
O33C O 0.9315(5) -0.0299(3) 1.1600(3) 0.0327(14) Uani 0.688(4) 1 d P A 1
C34C C 1.0578(4) -0.1444(2) 1.1611(2) 0.0298(10) Uani 0.688(4) 1 d P A 1
H34C H 1.1169 -0.1317 1.1281 0.036 Uiso 0.688(4) 1 calc PR A 1
O35C O 1.1314(3) -0.19016(19) 1.21439(18) 0.0460(10) Uani 0.688(4) 1 d P A 1
H35C H 1.1474 -0.1684 1.2539 0.055 Uiso 0.688(4) 1 calc PR A 1
C36C C 0.9424(4) -0.1831(4) 1.1164(3) 0.0235(11) Uani 0.688(4) 1 d P A 1
C37C C 0.9005(7) -0.2487(4) 1.1394(2) 0.0262(11) Uani 0.688(4) 1 d P A 1
H37C H 0.9464 -0.2697 1.1829 0.031 Uiso 0.688(4) 1 calc PR A 1
C38C C 0.7919(7) -0.2832(3) 1.0990(4) 0.0285(11) Uani 0.688(4) 1 d P A 1
H38C H 0.7649 -0.3282 1.1149 0.034 Uiso 0.688(4) 1 calc PR A 1
C39C C 0.7215(5) -0.2533(3) 1.0354(3) 0.0292(14) Uani 0.688(4) 1 d P A 1
H39C H 0.6462 -0.2770 1.0085 0.035 Uiso 0.688(4) 1 calc PR A 1
C40C C 0.7644(8) -0.1875(4) 1.0122(3) 0.0300(19) Uani 0.688(4) 1 d P A 1
H40C H 0.7174 -0.1657 0.9694 0.036 Uiso 0.688(4) 1 calc PR A 1
C41C C 0.8757(10) -0.1541(6) 1.0519(5) 0.032(2) Uani 0.688(4) 1 d P A 1
H41C H 0.9067 -0.1108 1.0346 0.039 Uiso 0.688(4) 1 calc PR A 1
O31D O 0.946(2) -0.0213(12) 1.1690(13) 0.099(10) Uiso 0.312(4) 1 d PD A 2
C32D C 1.0156(17) -0.0744(9) 1.1952(8) 0.003(4) Uiso 0.312(4) 1 d PD A 2
O33D O 1.0744(18) -0.0822(9) 1.2564(9) 0.044(6) Uiso 0.312(4) 1 d PD A 2
C34D C 1.0480(8) -0.1016(5) 1.1230(4) 0.022(2) Uiso 0.312(4) 1 d PD A 2
H34D H 1.1358 -0.1256 1.1347 0.026 Uiso 0.312(4) 1 calc PR A 2
O35D O 1.0475(6) -0.0532(3) 1.0656(3) 0.0273(16) Uiso 0.312(4) 1 d P A 2
H35D H 1.1098 -0.0238 1.0771 0.033 Uiso 0.312(4) 1 calc PR A 2
C36D C 0.9451(14) -0.1597(7) 1.0973(9) 0.023(3) Uiso 0.312(4) 1 d P A 2
C37D C 0.9452(12) -0.2199(10) 1.1394(7) 0.026(3) Uiso 0.312(4) 1 d P A 2
H37D H 1.0109 -0.2248 1.1820 0.031 Uiso 0.312(4) 1 calc PR A 2
C38D C 0.8529(18) -0.2726(9) 1.1212(9) 0.032(4) Uiso 0.312(4) 1 d P A 2
H38D H 0.8579 -0.3152 1.1495 0.039 Uiso 0.312(4) 1 calc PR A 2
C39D C 0.7506(14) -0.2642(8) 1.0609(10) 0.026(4) Uiso 0.312(4) 1 d P A 2
H39D H 0.6848 -0.3002 1.0485 0.031 Uiso 0.312(4) 1 calc PR A 2
C40D C 0.7476(17) -0.2045(12) 1.0212(9) 0.022(4) Uiso 0.312(4) 1 d P A 2
H40D H 0.6787 -0.1980 0.9803 0.027 Uiso 0.312(4) 1 calc PR A 2
C41D C 0.846(2) -0.1507(15) 1.0392(13) 0.020(4) Uiso 0.312(4) 1 d P A 2
H41D H 0.8420 -0.1084 1.0107 0.024 Uiso 0.312(4) 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 0.0000 '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 116.7(2) . . ?
N1A C2A C3A 124.3(3) . . ?
N1A C2A H2A 117.8 . . ?
C3A C2A H2A 117.8 . . ?
C4A C3A C2A 120.2(2) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C3A C4A C21A 118.0(2) . . ?
C3A C4A C9A 119.7(2) . . ?
C21A C4A C9A 122.3(2) . . ?
C6A C5A C21A 119.5(2) . . ?
C6A C5A H5A 120.3 . . ?
C21A C5A H5A 120.3 . . ?
O22A C6A C5A 125.5(3) . . ?
O22A C6A C7A 113.6(2) . . ?
C5A C6A C7A 120.9(3) . . ?
C8A C7A C6A 120.4(2) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C7A C8A C20A 120.3(2) . . ?
C7A C8A H8A 119.9 . . ?
C20A C8A H8A 119.9 . . ?
O24A C9A C4A 110.68(19) . . ?
O24A C9A C10A 109.4(2) . . ?
C4A C9A C10A 108.5(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 111.7(2) . . ?
C15A C10A C9A 113.8(2) . . ?
N11A C10A H10A 107.7 . . ?
C15A C10A H10A 107.7 . . ?
C9A C10A H10A 107.7 . . ?
C12A N11A C17A 109.1(2) . . ?
C12A N11A C10A 108.7(2) . . ?
C17A N11A C10A 113.86(19) . . ?
C12A N11A H11A 106.5(17) . . ?
C17A N11A H11A 112.5(17) . . ?
C10A N11A H11A 105.8(17) . . ?
N11A C12A C13A 109.0(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 111.4(3) . . ?
C18A C13A C12A 115.3(3) . . ?
C14A C13A C12A 107.8(2) . . ?
C18A C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C12A C13A H13A 107.3 . . ?
C16A C14A C15A 109.4(2) . . ?
C16A C14A C13A 108.2(2) . . ?
C15A C14A C13A 110.1(2) . . ?
C16A C14A H14A 109.7 . . ?
C15A C14A H14A 109.7 . . ?
C13A C14A H14A 109.7 . . ?
C14A C15A C10A 109.2(2) . . ?
C14A C15A H15G 109.8 . . ?
C10A C15A H15G 109.8 . . ?
C14A C15A H15F 109.8 . . ?
C10A C15A H15F 109.8 . . ?
H15G C15A H15F 108.3 . . ?
C14A C16A C17A 108.9(2) . . ?
C14A C16A H16G 109.9 . . ?
C17A C16A H16G 109.9 . . ?
C14A C16A H16F 109.9 . . ?
C17A C16A H16F 109.9 . . ?
H16G C16A H16F 108.3 . . ?
N11A C17A C16A 109.0(2) . . ?
N11A C17A H17G 109.9 . . ?
C16A C17A H17G 109.9 . . ?
N11A C17A H17F 109.9 . . ?
C16A C17A H17F 109.9 . . ?
H17G C17A H17F 108.3 . . ?
C19A C18A C13A 129.8(3) . . ?
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 117.5(2) . . ?
C21A C20A C8A 119.3(2) . . ?
C20A C21A C5A 119.1(2) . . ?
C20A C21A C4A 117.4(2) . . ?
C5A C21A C4A 123.5(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 124.5(3) . . ?
O33A C32A C34A 119.5(2) . . ?
O31A C32A C34A 116.0(2) . . ?
O35A C34A C36A 109.9(2) . . ?
O35A C34A C32A 111.3(2) . . ?
C36A C34A C32A 107.5(2) . . ?
O35A C34A H34A 109.3 . . ?
C36A C34A H34A 109.3 . . ?
C32A C34A H34A 109.3 . . ?
C34A O35A H35A 109.5 . . ?
C37A C36A C41A 118.6(3) . . ?
C37A C36A C34A 120.0(2) . . ?
C41A C36A C34A 121.4(3) . . ?
C36A C37A C38A 121.1(3) . . ?
C36A C37A H37A 119.4 . . ?
C38A C37A H37A 119.4 . . ?
C39A C38A C37A 119.8(3) . . ?
C39A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
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 120.0(3) . . ?
C40A C41A H41A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C2B N1B C20B 116.4(2) . . ?
N1B C2B C3B 124.5(3) . . ?
N1B C2B H2B 117.8 . . ?
C3B C2B H2B 117.8 . . ?
C4B C3B C2B 120.3(3) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C21B 118.1(2) . . ?
C3B C4B C9B 119.6(2) . . ?
C21B C4B C9B 122.3(2) . . ?
C6B C5B C21B 120.0(2) . . ?
C6B C5B H5B 120.0 . . ?
C21B C5B H5B 120.0 . . ?
O22B C6B C5B 125.4(2) . . ?
O22B C6B C7B 113.8(2) . . ?
C5B C6B C7B 120.8(3) . . ?
C8B C7B C6B 120.1(3) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C7B C8B C20B 121.2(2) . . ?
C7B C8B H8B 119.4 . . ?
C20B C8B H8B 119.4 . . ?
O24B C9B C4B 109.7(2) . . ?
O24B C9B C10B 109.5(2) . . ?
C4B C9B C10B 109.0(2) . . ?
O24B C9B H9B 109.6 . . ?
C4B C9B H9B 109.6 . . ?
C10B C9B H9B 109.6 . . ?
N11B C10B C9B 111.7(2) . . ?
N11B C10B C15B 108.0(2) . . ?
C9B C10B C15B 114.1(2) . . ?
N11B C10B H10B 107.6 . . ?
C9B C10B H10B 107.6 . . ?
C15B C10B H10B 107.6 . . ?
C17B N11B C12B 109.2(2) . . ?
C17B N11B C10B 113.4(2) . . ?
C12B N11B C10B 109.5(2) . . ?
C17B N11B H11B 108.4(19) . . ?
C12B N11B H11B 107.3(19) . . ?
C10B N11B H11B 108.9(19) . . ?
N11B C12B C13B 110.1(2) . . ?
N11B C12B H12J 109.6 . . ?
C13B C12B H12J 109.6 . . ?
N11B C12B H12I 109.6 . . ?
C13B C12B H12I 109.6 . . ?
H12J C12B H12I 108.2 . . ?
C18B C13B C12B 112.6(2) . . ?
C18B C13B C14B 112.0(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 109.2(2) . . ?
C16B C14B C13B 109.1(2) . . ?
C15B C14B C13B 109.6(2) . . ?
C16B C14B H14B 109.7 . . ?
C15B C14B H14B 109.7 . . ?
C13B C14B H14B 109.7 . . ?
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 109.9(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 125.6(3) . . ?
C19B C18B H18B 117.2 . . ?
C13B C18B H18B 117.2 . . ?
C18B C19B H19J 120.0 . . ?
C18B C19B H19I 120.0 . . ?
H19J C19B H19I 120.0 . . ?
N1B C20B C8B 117.3(2) . . ?
N1B C20B C21B 123.8(2) . . ?
C8B C20B C21B 118.9(2) . . ?
C20B C21B C5B 119.0(2) . . ?
C20B C21B C4B 116.9(2) . . ?
C5B C21B C4B 124.1(2) . . ?
C6B O22B C23B 116.7(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 126.6(2) . . ?
O33B C32B C34B 116.3(2) . . ?
O31B C32B C34B 117.0(2) . . ?
O35B C34B C36B 112.2(2) . . ?
O35B C34B C32B 113.3(2) . . ?
C36B C34B C32B 108.0(2) . . ?
O35B C34B H34B 102.3(13) . . ?
C36B C34B H34B 111.3(13) . . ?
C32B C34B H34B 109.7(13) . . ?
C34B O35B H35B 109.5 . . ?
C41B C36B C37B 119.0(3) . . ?
C41B C36B C34B 121.0(2) . . ?
C37B C36B C34B 120.1(2) . . ?
C38B C37B C36B 120.7(3) . . ?
C38B C37B H37B 120.9(17) . . ?
C36B C37B H37B 118.5(17) . . ?
C39B C38B C37B 120.3(3) . . ?
C39B C38B H38B 117.6(19) . . ?
C37B C38B H38B 122.1(19) . . ?
C38B C39B C40B 119.6(3) . . ?
C38B C39B H39B 118.8(19) . . ?
C40B C39B H39B 121.6(19) . . ?
C39B C40B C41B 120.4(3) . . ?
C39B C40B H40B 121.1(19) . . ?
C41B C40B H40B 118.4(19) . . ?
C36B C41B C40B 120.1(3) . . ?
C36B C41B H41B 118.8(18) . . ?
C40B C41B H41B 121.1(18) . . ?
C2C N1C C20C 116.6(2) . . ?
N1C C2C C3C 124.3(3) . . ?
N1C C2C H2C 117.9 . . ?
C3C C2C H2C 117.9 . . ?
C4C C3C C2C 120.5(2) . . ?
C4C C3C H3C 119.7 . . ?
C2C C3C H3C 119.7 . . ?
C3C C4C C21C 117.3(2) . . ?
C3C C4C C9C 119.4(2) . . ?
C21C C4C C9C 123.3(2) . . ?
C6C C5C C21C 119.3(2) . . ?
C6C C5C H5C 120.3 . . ?
C21C C5C H5C 120.3 . . ?
O22C C6C C5C 125.1(3) . . ?
O22C C6C C7C 114.1(2) . . ?
C5C C6C C7C 120.8(3) . . ?
C8C C7C C6C 120.6(3) . . ?
C8C C7C H7C 119.7 . . ?
C6C C7C H7C 119.7 . . ?
C7C C8C C20C 120.6(3) . . ?
C7C C8C H8C 119.7 . . ?
C20C C8C H8C 119.7 . . ?
O24C C9C C4C 110.7(2) . . ?
O24C C9C C10C 108.7(2) . . ?
C4C C9C C10C 109.7(2) . . ?
O24C C9C H9C 109.2 . . ?
C4C C9C H9C 109.2 . . ?
C10C C9C H9C 109.2 . . ?
N11C C10C C9C 111.8(2) . . ?
N11C C10C C15C 107.8(2) . . ?
C9C C10C C15C 114.7(2) . . ?
N11C C10C H10C 107.4 . . ?
C9C C10C H10C 107.4 . . ?
C15C C10C H10C 107.4 . . ?
C12C N11C C17C 108.5(2) . . ?
C12C N11C C10C 109.4(2) . . ?
C17C N11C C10C 113.7(2) . . ?
C12C N11C H11C 106(2) . . ?
C17C N11C H11C 111(2) . . ?
C10C N11C H11C 108(2) . . ?
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 114.2(2) . . ?
C18C C13C C12C 111.4(2) . . ?
C14C C13C C12C 107.5(2) . . ?
C18C C13C H13C 107.8 . . ?
C14C C13C H13C 107.8 . . ?
C12C C13C H13C 107.8 . . ?
C16C C14C C15C 108.4(2) . . ?
C16C C14C C13C 108.6(2) . . ?
C15C C14C C13C 110.4(2) . . ?
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 109.7(2) . . ?
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 108.5(2) . . ?
N11C C17C H17K 110.0 . . ?
C16C C17C H17K 110.0 . . ?
N11C C17C H17L 110.0 . . ?
C16C C17C H17L 110.0 . . ?
H17K C17C H17L 108.4 . . ?
C19C C18C C13C 125.5(3) . . ?
C19C C18C H18C 117.3 . . ?
C13C C18C H18C 117.3 . . ?
C18C C19C H19L 120.0 . . ?
C18C C19C H19K 120.0 . . ?
H19L C19C H19K 120.0 . . ?
N1C C20C C21C 123.9(2) . . ?
N1C C20C C8C 117.2(2) . . ?
C21C C20C C8C 118.9(3) . . ?
C20C C21C C5C 119.5(2) . . ?
C20C C21C C4C 117.2(2) . . ?
C5C C21C C4C 123.2(2) . . ?
C6C O22C C23C 117.0(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(11) . . ?
O33C C32C C34C 124.7(11) . . ?
O31C C32C C34C 107.9(11) . . ?
O35C C34C C36C 111.8(5) . . ?
O35C C34C C32C 113.9(6) . . ?
C36C C34C C32C 111.6(6) . . ?
O35C C34C H34C 106.3 . . ?
C36C C34C H34C 106.3 . . ?
C32C C34C H34C 106.3 . . ?
C41C C36C C37C 119.1(7) . . ?
C41C C36C C34C 120.7(8) . . ?
C37C C36C C34C 120.1(6) . . ?
C38C C37C C36C 120.0(4) . . ?
C38C C37C H37C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C37C C38C C39C 121.4(5) . . ?
C37C C38C H38C 119.3 . . ?
C39C C38C H38C 119.3 . . ?
C38C C39C C40C 118.4(5) . . ?
C38C C39C H39C 120.8 . . ?
C40C C39C H39C 120.8 . . ?
C41C C40C C39C 120.0(7) . . ?
C41C C40C H40C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
C36C C41C C40C 121.0(10) . . ?
C36C C41C H41C 119.5 . . ?
C40C C41C H41C 119.5 . . ?
O33D C32D O31D 127.4(18) . . ?
O33D C32D C34D 130.6(14) . . ?
O31D C32D C34D 96.8(15) . . ?
O35D C34D C36D 108.1(9) . . ?
O35D C34D C32D 120.8(9) . . ?
C36D C34D C32D 103.9(10) . . ?
O35D C34D H34D 107.8 . . ?
C36D C34D H34D 107.8 . . ?
C32D C34D H34D 107.8 . . ?
C34D O35D H35D 109.5 . . ?
C41D C36D C37D 118.6(17) . . ?
C41D C36D C34D 122.9(19) . . ?
C37D C36D C34D 118.1(15) . . ?
C38D C37D C36D 121.3(15) . . ?
C38D C37D H37D 119.3 . . ?
C36D C37D H37D 119.3 . . ?
C37D C38D C39D 120.1(14) . . ?
C37D C38D H38D 119.9 . . ?
C39D C38D H38D 119.9 . . ?
C40D C39D C38D 118.6(13) . . ?
C40D C39D H39D 120.7 . . ?
C38D C39D H39D 120.7 . . ?
C39D C40D C41D 120.8(16) . . ?
C39D C40D H40D 119.6 . . ?
C41D C40D H40D 119.6 . . ?
C36D C41D C40D 120(2) . . ?
C36D C41D H41D 119.8 . . ?
C40D C41D H41D 119.8 . . ?
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 1.317(3) . ?
N1A C20A 1.381(4) . ?
C2A C3A 1.401(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.374(4) . ?
C3A H3A 0.9500 . ?
C4A C21A 1.430(3) . ?
C4A C9A 1.530(3) . ?
C5A C6A 1.376(4) . ?
C5A C21A 1.426(4) . ?
C5A H5A 0.9500 . ?
C6A O22A 1.359(3) . ?
C6A C7A 1.413(4) . ?
C7A C8A 1.364(4) . ?
C7A H7A 0.9500 . ?
C8A C20A 1.422(4) . ?
C8A H8A 0.9500 . ?
C9A O24A 1.407(3) . ?
C9A C10A 1.547(4) . ?
C9A H9A 1.0000 . ?
C10A N11A 1.510(3) . ?
C10A C15A 1.547(4) . ?
C10A H10A 1.0000 . ?
N11A C12A 1.500(3) . ?
N11A C17A 1.500(3) . ?
N11A H11A 0.85(3) . ?
C12A C13A 1.552(4) . ?
C12A H12F 0.9900 . ?
C12A H12G 0.9900 . ?
C13A C18A 1.483(5) . ?
C13A C14A 1.543(4) . ?
C13A H13A 1.0000 . ?
C14A C16A 1.527(5) . ?
C14A C15A 1.540(4) . ?
C14A H14A 1.0000 . ?
C15A H15G 0.9900 . ?
C15A H15F 0.9900 . ?
C16A C17A 1.530(4) . ?
C16A H16G 0.9900 . ?
C16A H16F 0.9900 . ?
C17A H17G 0.9900 . ?
C17A H17F 0.9900 . ?
C18A C19A 1.294(5) . ?
C18A H23C 0.9500 . ?
C19A H24E 0.9500 . ?
C19A H24F 0.9500 . ?
C20A C21A 1.418(4) . ?
O22A C23A 1.427(4) . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23F 0.9800 . ?
O24A H24A 0.8400 . ?
O31A C32A 1.274(3) . ?
C32A O33A 1.232(3) . ?
C32A C34A 1.535(4) . ?
C34A O35A 1.430(3) . ?
C34A C36A 1.520(4) . ?
C34A H34A 1.0000 . ?
O35A H35A 0.8400 . ?
C36A C37A 1.383(4) . ?
C36A C41A 1.392(4) . ?
C37A C38A 1.385(4) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.382(4) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.372(5) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.389(4) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
N1B C2B 1.315(4) . ?
N1B C20B 1.372(4) . ?
C2B C3B 1.399(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.369(4) . ?
C3B H3B 0.9500 . ?
C4B C21B 1.431(4) . ?
C4B C9B 1.528(3) . ?
C5B C6B 1.374(4) . ?
C5B C21B 1.427(4) . ?
C5B H5B 0.9500 . ?
C6B O22B 1.364(3) . ?
C6B C7B 1.418(4) . ?
C7B C8B 1.357(4) . ?
C7B H7B 0.9500 . ?
C8B C20B 1.422(4) . ?
C8B H8B 0.9500 . ?
C9B O24B 1.418(3) . ?
C9B C10B 1.541(4) . ?
C9B H9B 1.0000 . ?
C10B N11B 1.514(3) . ?
C10B C15B 1.542(4) . ?
C10B H10B 1.0000 . ?
N11B C17B 1.498(3) . ?
N11B C12B 1.499(4) . ?
N11B H11B 0.84(3) . ?
C12B C13B 1.546(4) . ?
C12B H12J 0.9900 . ?
C12B H12I 0.9900 . ?
C13B C18B 1.500(4) . ?
C13B C14B 1.543(4) . ?
C13B H13B 1.0000 . ?
C14B C16B 1.525(4) . ?
C14B C15B 1.539(4) . ?
C14B H14B 1.0000 . ?
C15B H15J 0.9900 . ?
C15B H15I 0.9900 . ?
C16B C17B 1.542(4) . ?
C16B H16J 0.9900 . ?
C16B H16I 0.9900 . ?
C17B H17I 0.9900 . ?
C17B H17J 0.9900 . ?
C18B C19B 1.310(5) . ?
C18B H18B 0.9500 . ?
C19B H19J 0.9500 . ?
C19B H19I 0.9500 . ?
C20B C21B 1.423(3) . ?
O22B C23B 1.431(3) . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23I 0.9800 . ?
O24B H24B 0.8400 . ?
O31B C32B 1.254(3) . ?
C32B O33B 1.256(3) . ?
C32B C34B 1.535(4) . ?
C34B O35B 1.406(3) . ?
C34B C36B 1.517(4) . ?
C34B H34B 1.09(2) . ?
O35B H35B 0.8400 . ?
C36B C41B 1.393(4) . ?
C36B C37B 1.396(4) . ?
C37B C38B 1.384(4) . ?
C37B H37B 1.00(3) . ?
C38B C39B 1.385(4) . ?
C38B H38B 1.03(4) . ?
C39B C40B 1.386(4) . ?
C39B H39B 1.01(4) . ?
C40B C41B 1.395(4) . ?
C40B H40B 0.98(3) . ?
C41B H41B 1.00(3) . ?
N1C C2C 1.319(4) . ?
N1C C20C 1.366(4) . ?
C2C C3C 1.404(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.379(4) . ?
C3C H3C 0.9500 . ?
C4C C21C 1.435(4) . ?
C4C C9C 1.532(4) . ?
C5C C6C 1.382(4) . ?
C5C C21C 1.426(4) . ?
C5C H5C 0.9500 . ?
C6C O22C 1.361(4) . ?
C6C C7C 1.418(4) . ?
C7C C8C 1.355(4) . ?
C7C H7C 0.9500 . ?
C8C C20C 1.427(4) . ?
C8C H8C 0.9500 . ?
C9C O24C 1.407(3) . ?
C9C C10C 1.543(4) . ?
C9C H9C 1.0000 . ?
C10C N11C 1.518(3) . ?
C10C C15C 1.544(4) . ?
C10C H10C 1.0000 . ?
N11C C12C 1.498(4) . ?
N11C C17C 1.502(3) . ?
N11C H11C 0.87(4) . ?
C12C C13C 1.549(4) . ?
C12C H12L 0.9900 . ?
C12C H12K 0.9900 . ?
C13C C18C 1.500(4) . ?
C13C C14C 1.546(4) . ?
C13C H13C 1.0000 . ?
C14C C16C 1.523(4) . ?
C14C C15C 1.539(4) . ?
C14C H17A 1.0000 . ?
C15C H15K 0.9900 . ?
C15C H15L 0.9900 . ?
C16C C17C 1.546(5) . ?
C16C H16L 0.9900 . ?
C16C H16K 0.9900 . ?
C17C H17K 0.9900 . ?
C17C H17L 0.9900 . ?
C18C C19C 1.303(5) . ?
C18C H18C 0.9500 . ?
C19C H19L 0.9500 . ?
C19C H19K 0.9500 . ?
C20C C21C 1.425(4) . ?
O22C C23C 1.433(4) . ?
C23C H23M 0.9800 . ?
C23C H23N 0.9800 . ?
C23C H23L 0.9800 . ?
O24C H24C 0.8400 . ?
O31C C32C 1.276(13) . ?
C32C O33C 1.196(14) . ?
C32C C34C 1.610(15) . ?
C34C O35C 1.418(5) . ?
C34C C36C 1.501(7) . ?
C34C H34C 1.0000 . ?
O35C H35C 0.8400 . ?
C36C C41C 1.387(11) . ?
C36C C37C 1.394(9) . ?
C37C C38C 1.384(9) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.393(8) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.402(9) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.390(12) . ?
C40C H40C 0.9500 . ?
C41C H41C 0.9500 . ?
O31D C32D 1.261(19) . ?
C32D O33D 1.208(18) . ?
C32D C34D 1.571(15) . ?
C34D O35D 1.416(11) . ?
C34D C36D 1.526(15) . ?
C34D H34D 1.0000 . ?
O35D H35D 0.8400 . ?
C36D C41D 1.358(19) . ?
C36D C37D 1.372(18) . ?
C37D C38D 1.363(18) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.405(19) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.34(2) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.41(3) . ?
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 0.85(3) 1.84(3) 2.631(3) 154(2) .
N11B H11B O31B 0.84(3) 1.81(3) 2.632(3) 166(3) .
N11C H11C O33C 0.87(4) 1.83(3) 2.616(5) 150(3) .
N11C H11C O31D 0.87(4) 1.84(4) 2.60(2) 145(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 -7.1(4) . . . . ?
C3A C4A C9A O24A -16.5(3) . . . . ?
N11A C10A C9A O24A -76.8(3) . . . . ?
C14A C13A C18A C19A 117.0(4) . . . . ?
C41A C36A C34A C32A 103.7(3) . . . . ?
O31A C32A C34A O35A 27.6(3) . . . . ?
C5B C6B O22B C23B -7.0(4) . . . . ?
C3B C4B C9B O24B -22.6(3) . . . . ?
N11B C10B C9B O24B -80.7(2) . . . . ?
C14B C13B C18B C19B -105.9(3) . . . . ?
C41B C36B C34B C32B 91.0(3) . . . . ?
O31B C32B C34B O35B 33.3(3) . . . . ?
C5C C6C O22C C23C -3.3(4) . . . . ?
C3C C4C C9C O24C -12.9(3) . . . . ?
N11C C10C C9C O24C -74.5(3) . . . . ?
C14C C13C C18C C19C -117.3(3) . . . . ?
C37C C36C C34C C32C -113.8(7) . . . . ?
O31C C32C C34C O35C 4.0(13) . . . . ?
C41D C36D C34D C32D 109.9(17) . . . . ?
O31D C32D C34D O35D 26.1(18) . . . . ?
