#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205591.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_7205591
loop_
_publ_author_name
'Báthori, Nikoletta B.'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 Selectivity of amides by host--guest inclusion
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3156
_journal_paper_doi               10.1039/c0ce00362j
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C34 H34 O4, C2 H5 N O'
_chemical_formula_sum            'C36 H39 N O5'
_chemical_formula_weight         565.68
_chemical_name_common
;
(R,R)-(-)-trans-2,3-bis(hydroxydiphenylmethyl)-1,4-
dioxaspiro(4,5)decane NMF solvate
;
_chemical_name_systematic
;(R,R)-(-)-trans-2,3-bis(hydroxydiphenylmethyl)-1,4-dioxaspiro(4,5)decane
NMF solvate
;
_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                 93.835(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3699(14)
_cell_length_b                   32.679(5)
_cell_length_c                   10.0882(15)
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.02
_cell_volume                     3082.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20262
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0398
_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)+(0.0404P)²+0.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                5002
_reflns_number_total             6369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00362j.txt
_cod_data_source_block           H.NMF
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205591
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
O1A O 0.3649(2) 0.25119(7) 0.80084(19) 0.0385(5) Uani 1 1 d . . .
H1A H 0.4202 0.2414 0.7353 0.074(13) Uiso 1 1 d R . .
C1A C 0.3962(3) 0.22954(9) 0.9225(3) 0.0270(6) Uani 1 1 d . . .
C2A C 0.4619(3) 0.18775(9) 0.8877(2) 0.0242(6) Uani 1 1 d . . .
H2A H 0.3932 0.1724 0.8259 0.029 Uiso 1 1 calc R . .
O3A O 0.48710(19) 0.16515(7) 1.00796(17) 0.0271(4) Uani 1 1 d . . .
C3A C 0.5989(3) 0.13669(9) 0.9916(2) 0.0241(6) Uani 1 1 d . . .
O4A O 0.68375(18) 0.15401(7) 0.89199(17) 0.0262(4) Uani 1 1 d . . .
C4A C 0.6121(3) 0.18828(9) 0.8306(2) 0.0237(6) Uani 1 1 d . . .
H4A H 0.6631 0.2138 0.8611 0.028 Uiso 1 1 calc R . .
C5A C 0.6162(3) 0.18494(9) 0.6770(2) 0.0245(6) Uani 1 1 d . . .
O2A O 0.5355(2) 0.21975(7) 0.62286(17) 0.0291(4) Uani 1 1 d . . .
H3A H 0.5831 0.2412 0.6055 0.111(19) Uiso 1 1 d R . .
C11A C 0.4990(3) 0.25407(10) 1.0166(3) 0.0326(7) Uani 1 1 d . . .
C12A C 0.5786(3) 0.28609(11) 0.9702(4) 0.0477(9) Uani 1 1 d . . .
H12A H 0.5670 0.2941 0.8795 0.057 Uiso 1 1 calc R . .
C13A C 0.6771(4) 0.30685(12) 1.0585(5) 0.0619(12) Uani 1 1 d . . .
H13A H 0.7315 0.3288 1.0264 0.074 Uiso 1 1 calc R . .
C14A C 0.6956(4) 0.29598(14) 1.1882(5) 0.0657(12) Uani 1 1 d . . .
H14A H 0.7641 0.3097 1.2459 0.079 Uiso 1 1 calc R . .
C15A C 0.6145(4) 0.26502(12) 1.2349(4) 0.0591(11) Uani 1 1 d . . .
H15A H 0.6253 0.2578 1.3263 0.071 Uiso 1 1 calc R . .
C16A C 0.5164(4) 0.24402(11) 1.1506(3) 0.0436(8) Uani 1 1 d . . .
H16A H 0.4608 0.2226 1.1849 0.052 Uiso 1 1 calc R . .
C17A C 0.2499(3) 0.22536(10) 0.9818(3) 0.0274(6) Uani 1 1 d . . .
C18A C 0.1726(4) 0.26090(11) 0.9961(4) 0.0543(10) Uani 1 1 d . . .
H18A H 0.2136 0.2863 0.9733 0.065 Uiso 1 1 calc R . .
C19A C 0.0375(4) 0.26042(11) 1.0423(4) 0.0572(11) Uani 1 1 d . . .
H19A H -0.0130 0.2854 1.0512 0.069 Uiso 1 1 calc R . .
C20A C -0.0245(3) 0.22417(10) 1.0757(3) 0.0374(7) Uani 1 1 d . . .
H20A H -0.1182 0.2237 1.1064 0.045 Uiso 1 1 calc R . .
C21A C 0.0504(3) 0.18885(11) 1.0640(3) 0.0374(7) Uani 1 1 d . . .
H21A H 0.0090 0.1636 1.0882 0.045 Uiso 1 1 calc R . .
C22A C 0.1872(3) 0.18916(10) 1.0172(3) 0.0325(7) Uani 1 1 d . . .
H22A H 0.2376 0.1641 1.0095 0.039 Uiso 1 1 calc R . .
C31A C 0.6881(3) 0.13390(9) 1.1223(2) 0.0269(6) Uani 1 1 d . . .
H111 H 0.7160 0.1618 1.1523 0.032 Uiso 1 1 calc R . .
H112 H 0.7766 0.1183 1.1088 0.032 Uiso 1 1 calc R . .
C32A C 0.6064(3) 0.11291(10) 1.2296(3) 0.0321(7) Uani 1 1 d . . .
H113 H 0.6692 0.1103 1.3121 0.038 Uiso 1 1 calc R . .
H114 H 0.5227 0.1297 1.2496 0.038 Uiso 1 1 calc R . .
C33A C 0.5566(3) 0.07070(10) 1.1830(3) 0.0349(7) Uani 1 1 d . . .
H115 H 0.5027 0.0576 1.2525 0.042 Uiso 1 1 calc R . .
H116 H 0.6407 0.0534 1.1678 0.042 Uiso 1 1 calc R . .
C34A C 0.4610(3) 0.07393(10) 1.0540(3) 0.0325(7) Uani 1 1 d . . .
H117 H 0.4321 0.0462 1.0234 0.039 Uiso 1 1 calc R . .
H118 H 0.3732 0.0894 1.0710 0.039 Uiso 1 1 calc R . .
C35A C 0.5396(3) 0.09548(9) 0.9456(3) 0.0282(6) Uani 1 1 d . . .
H119 H 0.6192 0.0779 0.9197 0.034 Uiso 1 1 calc R . .
H120 H 0.4730 0.0994 0.8663 0.034 Uiso 1 1 calc R . .
C51A C 0.5432(3) 0.14623(9) 0.6232(2) 0.0252(6) Uani 1 1 d . . .
C52A C 0.4012(3) 0.14648(10) 0.5735(3) 0.0323(7) Uani 1 1 d . . .
H52A H 0.3484 0.1713 0.5713 0.039 Uiso 1 1 calc R . .
C53A C 0.3362(3) 0.11052(11) 0.5269(3) 0.0400(8) Uani 1 1 d . . .
H53A H 0.2393 0.1110 0.4925 0.048 Uiso 1 1 calc R . .
C54A C 0.4103(3) 0.07451(11) 0.5303(3) 0.0417(8) Uani 1 1 d . . .
H54A H 0.3649 0.0500 0.4992 0.050 Uiso 1 1 calc R . .
C55A C 0.5522(4) 0.07377(10) 0.5793(3) 0.0359(7) Uani 1 1 d . . .
H55A H 0.6042 0.0488 0.5813 0.043 Uiso 1 1 calc R . .
C56A C 0.6179(3) 0.10943(9) 0.6253(3) 0.0280(6) Uani 1 1 d . . .
H56A H 0.7151 0.1088 0.6586 0.034 Uiso 1 1 calc R . .
C57A C 0.7671(3) 0.18796(9) 0.6282(2) 0.0254(6) Uani 1 1 d . . .
C58A C 0.7786(3) 0.18877(10) 0.4911(3) 0.0320(7) Uani 1 1 d . . .
H58A H 0.6945 0.1867 0.4334 0.038 Uiso 1 1 calc R . .
C59A C 0.9096(3) 0.19250(11) 0.4374(3) 0.0408(8) Uani 1 1 d . . .
H59A H 0.9154 0.1929 0.3438 0.049 Uiso 1 1 calc R . .
C60A C 1.0325(3) 0.19565(11) 0.5206(3) 0.0431(8) Uani 1 1 d . . .
H60A H 1.1228 0.1987 0.4842 0.052 Uiso 1 1 calc R . .
C61A C 1.0238(3) 0.19434(12) 0.6557(3) 0.0433(8) Uani 1 1 d . . .
H61A H 1.1086 0.1960 0.7126 0.052 Uiso 1 1 calc R . .
C62A C 0.8914(3) 0.19056(11) 0.7104(3) 0.0332(7) Uani 1 1 d . . .
H62A H 0.8865 0.1898 0.8041 0.040 Uiso 1 1 calc R . .
O1B O -0.1504(2) 0.40062(7) 0.43924(19) 0.0358(5) Uani 1 1 d . . .
H1B H -0.1030 0.4109 0.5125 0.064(12) Uiso 1 1 d R . .
C1B C -0.1510(3) 0.42797(9) 0.3287(2) 0.0262(6) Uani 1 1 d . . .
C2B C -0.0808(3) 0.46873(9) 0.3763(2) 0.0237(6) Uani 1 1 d . . .
H2B H -0.1429 0.4827 0.4393 0.028 Uiso 1 1 calc R . .
O3B O -0.06978(19) 0.49349(7) 0.26140(17) 0.0284(4) Uani 1 1 d . . .
C3B C 0.0434(3) 0.52193(9) 0.2850(2) 0.0229(6) Uani 1 1 d . . .
O4B O 0.13678(18) 0.50436(7) 0.38828(16) 0.0261(4) Uani 1 1 d . . .
C4B C 0.0756(3) 0.46779(9) 0.4364(2) 0.0237(6) Uani 1 1 d . . .
H4B H 0.1256 0.4437 0.3995 0.028 Uiso 1 1 calc R . .
C5B C 0.0969(3) 0.46688(9) 0.5910(2) 0.0243(6) Uani 1 1 d . . .
O2B O 0.0258(2) 0.43028(7) 0.63397(17) 0.0298(4) Uani 1 1 d . . .
H3B H 0.0862 0.4094 0.6257 0.068(13) Uiso 1 1 d R . .
C11B C -0.0700(3) 0.40898(9) 0.2173(3) 0.0297(6) Uani 1 1 d . . .
C12B C 0.0299(3) 0.37809(10) 0.2440(3) 0.0366(7) Uani 1 1 d . . .
H12B H 0.0456 0.3678 0.3319 0.044 Uiso 1 1 calc R . .
C13B C 0.1068(4) 0.36217(11) 0.1428(4) 0.0517(9) Uani 1 1 d . . .
H13B H 0.1746 0.3410 0.1625 0.062 Uiso 1 1 calc R . .
C14B C 0.0867(4) 0.37644(12) 0.0151(4) 0.0550(10) Uani 1 1 d . . .
H14B H 0.1401 0.3654 -0.0532 0.066 Uiso 1 1 calc R . .
C15B C -0.0121(4) 0.40715(12) -0.0129(3) 0.0505(9) Uani 1 1 d . . .
H15B H -0.0264 0.4175 -0.1008 0.061 Uiso 1 1 calc R . .
C16B C -0.0909(3) 0.42296(10) 0.0875(3) 0.0381(7) Uani 1 1 d . . .
H16B H -0.1600 0.4437 0.0669 0.046 Uiso 1 1 calc R . .
C17B C -0.3093(3) 0.43392(10) 0.2829(2) 0.0269(6) Uani 1 1 d . . .
C18B C -0.3929(4) 0.39920(11) 0.2685(4) 0.0543(10) Uani 1 1 d . . .
H18B H -0.3506 0.3732 0.2868 0.065 Uiso 1 1 calc R . .
C19B C -0.5363(4) 0.40129(12) 0.2282(4) 0.0587(10) Uani 1 1 d . . .
H19B H -0.5912 0.3769 0.2194 0.070 Uiso 1 1 calc R . .
C20B C -0.6002(3) 0.43829(11) 0.2009(3) 0.0378(7) Uani 1 1 d . . .
H20B H -0.6990 0.4397 0.1735 0.045 Uiso 1 1 calc R . .
C21B C -0.5195(3) 0.47315(11) 0.2135(3) 0.0358(7) Uani 1 1 d . . .
H21B H -0.5627 0.4990 0.1945 0.043 Uiso 1 1 calc R . .
C22B C -0.3746(3) 0.47112(10) 0.2539(3) 0.0331(7) Uani 1 1 d . . .
H22B H -0.3200 0.4956 0.2617 0.040 Uiso 1 1 calc R . .
C31B C 0.1235(3) 0.52554(10) 0.1600(3) 0.0296(7) Uani 1 1 d . . .
H121 H 0.1525 0.4979 0.1315 0.036 Uiso 1 1 calc R . .
H122 H 0.2114 0.5419 0.1791 0.036 Uiso 1 1 calc R . .
C32B C 0.0315(3) 0.54580(10) 0.0476(3) 0.0344(7) Uani 1 1 d . . .
H123 H 0.0886 0.5494 -0.0306 0.041 Uiso 1 1 calc R . .
H124 H -0.0509 0.5279 0.0214 0.041 Uiso 1 1 calc R . .
C33B C -0.0225(3) 0.58710(10) 0.0908(3) 0.0370(7) Uani 1 1 d . . .
H125 H -0.0849 0.5992 0.0180 0.044 Uiso 1 1 calc R . .
H126 H 0.0596 0.6058 0.1097 0.044 Uiso 1 1 calc R . .
C34B C -0.1064(3) 0.58294(10) 0.2150(3) 0.0344(7) Uani 1 1 d . . .
H127 H -0.1368 0.6104 0.2436 0.041 Uiso 1 1 calc R . .
H128 H -0.1935 0.5664 0.1936 0.041 Uiso 1 1 calc R . .
C35B C -0.0167(3) 0.56265(9) 0.3282(3) 0.0300(6) Uani 1 1 d . . .
H129 H 0.0630 0.5810 0.3581 0.036 Uiso 1 1 calc R . .
H130 H -0.0766 0.5582 0.4041 0.036 Uiso 1 1 calc R . .
C51B C 0.0253(3) 0.50366(10) 0.6501(2) 0.0259(6) Uani 1 1 d . . .
C52B C -0.1089(3) 0.50014(11) 0.7007(3) 0.0332(7) Uani 1 1 d . . .
H52B H -0.1529 0.4740 0.7045 0.040 Uiso 1 1 calc R . .
C53B C -0.1787(3) 0.53405(12) 0.7455(3) 0.0421(8) Uani 1 1 d . . .
H53B H -0.2695 0.5311 0.7810 0.051 Uiso 1 1 calc R . .
C54B C -0.1171(4) 0.57223(12) 0.7390(3) 0.0432(8) Uani 1 1 d . . .
H54B H -0.1668 0.5957 0.7669 0.052 Uiso 1 1 calc R . .
C55B C 0.0170(3) 0.57616(11) 0.6916(3) 0.0387(8) Uani 1 1 d . . .
H55B H 0.0604 0.6024 0.6885 0.046 Uiso 1 1 calc R . .
C56B C 0.0888(3) 0.54203(10) 0.6486(3) 0.0308(7) Uani 1 1 d . . .
H56B H 0.1819 0.5449 0.6179 0.037 Uiso 1 1 calc R . .
C57B C 0.2550(3) 0.46355(9) 0.6416(2) 0.0250(6) Uani 1 1 d . . .
C58B C 0.2844(3) 0.45904(10) 0.7784(3) 0.0351(7) Uani 1 1 d . . .
H58B H 0.2082 0.4606 0.8357 0.042 Uiso 1 1 calc R . .
C59B C 0.4218(3) 0.45245(11) 0.8319(3) 0.0419(8) Uani 1 1 d . . .
H59B H 0.4397 0.4493 0.9251 0.050 Uiso 1 1 calc R . .
C60B C 0.5336(3) 0.45040(11) 0.7488(3) 0.0442(8) Uani 1 1 d . . .
H60B H 0.6283 0.4454 0.7847 0.053 Uiso 1 1 calc R . .
C61B C 0.5068(3) 0.45561(12) 0.6145(3) 0.0429(8) Uani 1 1 d . . .
H61B H 0.5839 0.4547 0.5580 0.051 Uiso 1 1 calc R . .
C62B C 0.3679(3) 0.46225(10) 0.5595(3) 0.0326(7) Uani 1 1 d . . .
H62B H 0.3509 0.4658 0.4663 0.039 Uiso 1 1 calc R . .
N1G N 0.8834(3) 0.31970(10) 0.6202(3) 0.070(3) Uani 0.624(6) 1 d PRD A 1
H132 H 0.9479 0.3343 0.5819 0.084 Uiso 0.624(6) 1 d PR A 1
O5G O 0.6508(10) 0.2971(4) 0.5931(18) 0.072(4) Uani 0.624(6) 1 d PD A 1
C71G C 0.7534(4) 0.3189(3) 0.5661(7) 0.080(3) Uani 0.624(6) 1 d PD A 1
H131 H 0.7342 0.3377 0.4954 0.095 Uiso 0.624(6) 1 calc PR A 1
C72G C 0.9250(8) 0.2975(3) 0.7409(6) 0.104(3) Uani 0.624(6) 1 d PD A 1
H136 H 0.8613 0.3049 0.8102 0.155 Uiso 0.624(6) 1 calc PR A 1
H138 H 1.0238 0.3045 0.7703 0.155 Uiso 0.624(6) 1 calc PR A 1
H137 H 0.9179 0.2680 0.7237 0.155 Uiso 0.624(6) 1 calc PR A 1
N2G N 0.8480(12) 0.3288(2) 0.6538(12) 0.085(5) Uani 0.376(6) 1 d PD A 2
H232 H 0.9409 0.3318 0.6497 0.102 Uiso 0.376(6) 1 calc PR A 2
O6G O 0.6584(11) 0.2917(6) 0.616(2) 0.038(3) Uani 0.376(6) 1 d PD A 2
C81G C 0.7891(9) 0.2953(3) 0.6066(15) 0.076(4) Uani 0.376(6) 1 d PD A 2
H231 H 0.8436 0.2747 0.5671 0.091 Uiso 0.376(6) 1 calc PR A 2
C82G C 0.7681(15) 0.3613(3) 0.7127(12) 0.091(5) Uani 0.376(6) 1 d PD A 2
H236 H 0.7030 0.3739 0.6444 0.137 Uiso 0.376(6) 1 calc PR A 2
H238 H 0.8346 0.3820 0.7505 0.137 Uiso 0.376(6) 1 calc PR A 2
H237 H 0.7127 0.3499 0.7831 0.137 Uiso 0.376(6) 1 calc PR A 2
O7G O 0.1643(3) 0.36028(9) 0.6007(3) 0.0746(8) Uani 1 1 d . . .
C91G C 0.2943(4) 0.35290(13) 0.6091(4) 0.0676(12) Uani 1 1 d . . .
H331 H 0.3543 0.3719 0.6573 0.081 Uiso 1 1 calc R . .
N3G N 0.3561(3) 0.32166(11) 0.5581(4) 0.0676(9) Uani 1 1 d . . .
H332 H 0.4497 0.3193 0.5695 0.081 Uiso 1 1 calc R . .
C92G C 0.2761(6) 0.29049(16) 0.4832(6) 0.1058(19) Uani 1 1 d . . .
H336 H 0.2309 0.2720 0.5445 0.159 Uiso 1 1 calc R . .
H337 H 0.3409 0.2748 0.4302 0.159 Uiso 1 1 calc R . .
H338 H 0.2021 0.3035 0.4241 0.159 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
O1A C1A C11A 110.9(2) . . ?
O1A C1A C17A 104.0(2) . . ?
C11A C1A C17A 110.1(2) . . ?
O1A C1A C2A 107.7(2) . . ?
C11A C1A C2A 111.0(2) . . ?
C17A C1A C2A 112.8(2) . . ?
O3A C2A C1A 108.08(19) . . ?
O3A C2A C4A 102.59(19) . . ?
C1A C2A C4A 117.2(2) . . ?
C3A O3A C2A 108.81(18) . . ?
O3A C3A O4A 105.67(19) . . ?
O3A C3A C31A 107.9(2) . . ?
O4A C3A C31A 109.4(2) . . ?
O3A C3A C35A 111.1(2) . . ?
O4A C3A C35A 110.1(2) . . ?
C31A C3A C35A 112.4(2) . . ?
C4A O4A C3A 110.25(18) . . ?
O4A C4A C5A 109.6(2) . . ?
O4A C4A C2A 104.0(2) . . ?
C5A C4A C2A 116.8(2) . . ?
O2A C5A C51A 107.9(2) . . ?
O2A C5A C57A 107.3(2) . . ?
C51A C5A C57A 110.0(2) . . ?
O2A C5A C4A 105.8(2) . . ?
C51A C5A C4A 111.9(2) . . ?
C57A C5A C4A 113.6(2) . . ?
C12A C11A C16A 118.5(3) . . ?
C12A C11A C1A 121.0(3) . . ?
C16A C11A C1A 120.5(3) . . ?
C11A C12A C13A 119.6(4) . . ?
C14A C13A C12A 121.3(4) . . ?
C13A C14A C15A 119.3(4) . . ?
C14A C15A C16A 120.9(4) . . ?
C11A C16A C15A 120.5(3) . . ?
C22A C17A C18A 117.3(2) . . ?
C22A C17A C1A 125.7(3) . . ?
C18A C17A C1A 116.9(3) . . ?
C19A C18A C17A 121.7(3) . . ?
C20A C19A C18A 120.5(3) . . ?
C21A C20A C19A 118.8(3) . . ?
C20A C21A C22A 120.9(3) . . ?
C17A C22A C21A 120.7(3) . . ?
C3A C31A C32A 111.7(2) . . ?
C33A C32A C31A 110.2(2) . . ?
C32A C33A C34A 110.5(2) . . ?
C35A C34A C33A 110.8(2) . . ?
C3A C35A C34A 111.9(2) . . ?
C52A C51A C56A 118.6(3) . . ?
C52A C51A C5A 121.4(3) . . ?
C56A C51A C5A 120.0(2) . . ?
C51A C52A C53A 120.3(3) . . ?
C54A C53A C52A 120.6(3) . . ?
C53A C54A C55A 119.8(3) . . ?
C56A C55A C54A 119.9(3) . . ?
C55A C56A C51A 120.8(3) . . ?
C62A C57A C58A 118.3(2) . . ?
C62A C57A C5A 124.6(2) . . ?
C58A C57A C5A 117.0(2) . . ?
C59A C58A C57A 121.3(3) . . ?
C58A C59A C60A 119.7(3) . . ?
C61A C60A C59A 119.9(3) . . ?
C60A C61A C62A 120.6(3) . . ?
C57A C62A C61A 120.1(2) . . ?
O1B C1B C11B 110.1(2) . . ?
O1B C1B C17B 105.5(2) . . ?
C11B C1B C17B 110.3(2) . . ?
O1B C1B C2B 108.5(2) . . ?
C11B C1B C2B 110.8(2) . . ?
C17B C1B C2B 111.5(2) . . ?
O3B C2B C4B 102.22(19) . . ?
O3B C2B C1B 106.83(19) . . ?
C4B C2B C1B 118.4(2) . . ?
C3B O3B C2B 109.28(18) . . ?
O3B C3B O4B 105.81(19) . . ?
O3B C3B C31B 108.5(2) . . ?
O4B C3B C31B 108.9(2) . . ?
O3B C3B C35B 109.5(2) . . ?
O4B C3B C35B 111.3(2) . . ?
C31B C3B C35B 112.6(2) . . ?
C4B O4B C3B 110.09(18) . . ?
O4B C4B C2B 104.0(2) . . ?
O4B C4B C5B 109.2(2) . . ?
C2B C4B C5B 116.5(2) . . ?
O2B C5B C51B 108.2(2) . . ?
O2B C5B C57B 107.1(2) . . ?
C51B C5B C57B 111.6(2) . . ?
O2B C5B C4B 106.5(2) . . ?
C51B C5B C4B 110.3(2) . . ?
C57B C5B C4B 112.9(2) . . ?
C16B C11B C12B 118.2(3) . . ?
C16B C11B C1B 120.9(3) . . ?
C12B C11B C1B 120.9(2) . . ?
C13B C12B C11B 120.3(3) . . ?
C14B C13B C12B 121.2(3) . . ?
C13B C14B C15B 119.1(3) . . ?
C14B C15B C16B 120.1(3) . . ?
C11B C16B C15B 121.1(3) . . ?
C18B C17B C22B 117.4(3) . . ?
C18B C17B C1B 117.2(3) . . ?
C22B C17B C1B 125.4(3) . . ?
C19B C18B C17B 121.7(3) . . ?
C20B C19B C18B 120.5(3) . . ?
C21B C20B C19B 119.0(3) . . ?
C20B C21B C22B 120.6(3) . . ?
C17B C22B C21B 120.8(3) . . ?
C3B C31B C32B 111.4(2) . . ?
C33B C32B C31B 110.8(2) . . ?
C32B C33B C34B 110.9(2) . . ?
C35B C34B C33B 111.4(2) . . ?
C3B C35B C34B 111.3(2) . . ?
C56B C51B C52B 118.5(3) . . ?
C56B C51B C5B 120.6(2) . . ?
C52B C51B C5B 120.8(3) . . ?
C53B C52B C51B 120.9(3) . . ?
C52B C53B C54B 120.2(3) . . ?
C53B C54B C55B 119.6(3) . . ?
C54B C55B C56B 120.4(3) . . ?
C55B C56B C51B 120.3(3) . . ?
C62B C57B C58B 118.6(2) . . ?
C62B C57B C5B 124.1(2) . . ?
C58B C57B C5B 117.2(2) . . ?
C59B C58B C57B 121.4(3) . . ?
C58B C59B C60B 119.6(3) . . ?
C61B C60B C59B 119.7(3) . . ?
C60B C61B C62B 121.0(3) . . ?
C57B C62B C61B 119.7(2) . . ?
C71G N1G C72G 122.3(5) . . ?
O5G C71G N1G 129.6(8) . . ?
C81G N2G C82G 123.2(11) . . ?
O6G C81G N2G 116.7(13) . . ?
O7G C91G N3G 126.1(4) . . ?
C91G N3G C92G 122.1(4) . . ?
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
O1A C1A 1.430(3) . ?
C1A C11A 1.533(4) . ?
C1A C17A 1.538(4) . ?
C1A C2A 1.548(4) . ?
C2A O3A 1.426(3) . ?
C2A C4A 1.556(3) . ?
O3A C3A 1.419(3) . ?
C3A O4A 1.439(3) . ?
C3A C31A 1.516(4) . ?
C3A C35A 1.517(4) . ?
O4A C4A 1.426(3) . ?
C4A C5A 1.556(3) . ?
C5A O2A 1.452(3) . ?
C5A C51A 1.521(4) . ?
C5A C57A 1.532(4) . ?
C11A C12A 1.385(4) . ?
C11A C16A 1.390(4) . ?
C12A C13A 1.413(5) . ?
C13A C14A 1.355(6) . ?
C14A C15A 1.369(6) . ?
C15A C16A 1.391(5) . ?
C17A C22A 1.378(4) . ?
C17A C18A 1.381(4) . ?
C18A C19A 1.378(5) . ?
C19A C20A 1.371(5) . ?
C20A C21A 1.360(4) . ?
C21A C22A 1.396(4) . ?
C31A C32A 1.530(4) . ?
C32A C33A 1.521(4) . ?
C33A C34A 1.533(4) . ?
C34A C35A 1.530(4) . ?
C51A C52A 1.390(4) . ?
C51A C56A 1.391(4) . ?
C52A C53A 1.391(4) . ?
C53A C54A 1.366(5) . ?
C54A C55A 1.387(4) . ?
C55A C56A 1.383(4) . ?
C57A C62A 1.387(4) . ?
C57A C58A 1.395(3) . ?
C58A C59A 1.380(4) . ?
C59A C60A 1.382(4) . ?
C60A C61A 1.372(4) . ?
C61A C62A 1.397(4) . ?
O1B C1B 1.429(3) . ?
C1B C11B 1.529(4) . ?
C1B C17B 1.536(4) . ?
C1B C2B 1.547(4) . ?
C2B O3B 1.423(3) . ?
C2B C4B 1.549(3) . ?
O3B C3B 1.418(3) . ?
C3B O4B 1.435(3) . ?
C3B C31B 1.515(4) . ?
C3B C35B 1.520(4) . ?
O4B C4B 1.424(3) . ?
C4B C5B 1.560(3) . ?
C5B O2B 1.450(3) . ?
C5B C51B 1.518(4) . ?
C5B C57B 1.537(3) . ?
C11B C16B 1.388(4) . ?
C11B C12B 1.390(4) . ?
C12B C13B 1.390(4) . ?
C13B C14B 1.371(5) . ?
C14B C15B 1.382(5) . ?
C15B C16B 1.392(4) . ?
C17B C18B 1.381(4) . ?
C17B C22B 1.383(4) . ?
C18B C19B 1.379(5) . ?
C19B C20B 1.369(5) . ?
C20B C21B 1.368(4) . ?
C21B C22B 1.393(4) . ?
C31B C32B 1.528(4) . ?
C32B C33B 1.516(4) . ?
C33B C34B 1.529(4) . ?
C34B C35B 1.523(4) . ?
C51B C56B 1.389(4) . ?
C51B C52B 1.393(4) . ?
C52B C53B 1.378(4) . ?
C53B C54B 1.378(5) . ?
C54B C55B 1.380(5) . ?
C55B C56B 1.387(4) . ?
C57B C62B 1.387(4) . ?
C57B C58B 1.397(4) . ?
C58B C59B 1.379(4) . ?
C59B C60B 1.386(4) . ?
C60B C61B 1.372(4) . ?
C61B C62B 1.397(4) . ?
N1G C71G 1.3008(11) . ?
N1G C72G 1.4486(11) . ?
O5G C71G 1.2402(11) . ?
N2G C81G 1.2999(11) . ?
N2G C82G 1.4500(11) . ?
O6G C81G 1.2400(11) . ?
O7G C91G 1.239(4) . ?
C91G N3G 1.297(5) . ?
N3G C92G 1.448(6) . ?
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
O1A H1A O2A 0.92 1.77 2.687(3) 174.2 .
O2A H3A O6G 0.86 1.80 2.622(16) 161.9 .
O1B H1B O2B 0.90 1.78 2.663(3) 166.5 .
O2A H3A O5G 0.86 1.94 2.774(11) 164.2 .
N3G H332 O5G 0.88 2.02 2.874(12) 163.9 .
N3G H332 O6G 0.88 2.18 3.016(16) 159.6 .
O2B H3B O7G 0.89 1.79 2.662(3) 164.8 .
N1G H132 O7G 0.88 2.19 2.966(4) 146.2 1_655
N2G H232 O7G 0.88 2.37 3.216(11) 160.7 1_655
O1B H1B O2B 0.90 1.78 2.663(3) 166.5 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C11A C12A -17.2(4) . . . . ?
O1A C1A C17A C18A -53.4(3) . . . . ?
O2A C5A C51A C52A -20.4(3) . . . . ?
O2A C5A C57A C58A -58.0(3) . . . . ?
O3A C3A C35A C34A -69.0(3) . . . . ?
C1A C2A C4A C5A -98.5(3) . . . . ?
O1B C1B C11B C12B -21.7(3) . . . . ?
O1B C1B C17B C18B -47.3(3) . . . . ?
O2B C5B C51B C52B -16.7(3) . . . . ?
O2B C5B C57B C58B -57.8(3) . . . . ?
O3B C3B C35B C34B -67.9(3) . . . . ?
C1B C2B C4B C5B -97.7(3) . . . . ?
