#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205592.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_7205592
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, C3 H7 N O'
_chemical_formula_sum            'C37 H41 N O5'
_chemical_formula_weight         579.71
_chemical_name_systematic
;(R,R)-(-)-trans-2,3-bis(hydroxydiphenylmethyl)-1,4-dioxaspiro(4,5)decane
NMA 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                 94.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3986(10)
_cell_length_b                   33.587(4)
_cell_length_c                   10.0932(10)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.03
_cell_volume                     3174.1(6)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6127
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.0062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0469
_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)+(0.0462P)²+0.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                4461
_reflns_number_total             6127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00362j.txt
_cod_data_source_block           H.NMA
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205592
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
N1 N 0.6160(6) 0.03195(13) 0.5155(5) 0.0762(15) Uani 1 1 d . . .
H132 H 0.6630 0.0539 0.5005 0.091 Uiso 1 1 calc R . .
N2 N 0.2953(8) 0.0157(2) 0.7392(8) 0.118(2) Uani 1 1 d . . .
H232 H 0.3189 -0.0081 0.7703 0.142 Uiso 1 1 calc R . .
O5 O 0.6144(5) -0.02416(10) 0.6339(4) 0.0785(13) Uani 1 1 d . . .
O6 O 0.1494(4) 0.05057(10) 0.5985(5) 0.0792(13) Uani 1 1 d . . .
C71 C 0.6705(7) 0.00664(17) 0.6018(7) 0.0753(18) Uani 1 1 d . . .
C72 C 0.8042(10) 0.0224(4) 0.6805(11) 0.200(6) Uani 1 1 d . . .
H135 H 0.7776 0.0358 0.7609 0.300 Uiso 1 1 calc R . .
H134 H 0.8526 0.0413 0.6257 0.300 Uiso 1 1 calc R . .
H133 H 0.8685 0.0001 0.7055 0.300 Uiso 1 1 calc R . .
C73 C 0.4771(7) 0.0247(2) 0.4422(7) 0.091(2) Uani 1 1 d . . .
H136 H 0.4886 0.0235 0.3467 0.136 Uiso 1 1 calc R . .
H137 H 0.4113 0.0463 0.4598 0.136 Uiso 1 1 calc R . .
H138 H 0.4383 -0.0007 0.4711 0.136 Uiso 1 1 calc R . .
C81 C 0.2000(7) 0.0203(3) 0.6469(8) 0.093(3) Uani 1 1 d . . .
C82 C 0.1465(11) -0.0217(2) 0.5863(11) 0.152(4) Uani 1 1 d . . .
H235 H 0.0446 -0.0201 0.5567 0.228 Uiso 1 1 calc R . .
H234 H 0.1618 -0.0424 0.6546 0.228 Uiso 1 1 calc R . .
H233 H 0.2005 -0.0284 0.5105 0.228 Uiso 1 1 calc R . .
C83 C 0.3630(7) 0.04991(16) 0.7912(6) 0.0761(18) Uani 1 1 d . . .
H236 H 0.4138 0.0629 0.7222 0.114 Uiso 1 1 calc R . .
H238 H 0.4313 0.0427 0.8663 0.114 Uiso 1 1 calc R . .
H237 H 0.2917 0.0683 0.8217 0.114 Uiso 1 1 calc R . .
O1A O 0.3807(3) -0.06706(8) 0.8174(3) 0.0341(7) Uani 1 1 d . . .
C1A C 0.4140(4) -0.08772(10) 0.9404(4) 0.0260(9) Uani 1 1 d . . .
H1A H 0.422(6) -0.0782(16) 0.756(6) 0.071(19) Uiso 1 1 d . . .
O2A O 0.5393(3) -0.09975(8) 0.6407(3) 0.0291(6) Uani 1 1 d . . .
C2A C 0.4781(4) -0.12851(10) 0.9070(4) 0.0235(8) Uani 1 1 d . . .
H2A H 0.4081 -0.1436 0.8457 0.028 Uiso 1 1 calc R . .
O3A O 0.5055(3) -0.14986(7) 1.0274(3) 0.0254(6) Uani 1 1 d . . .
C3A C 0.6155(4) -0.17800(10) 1.0126(4) 0.0226(8) Uani 1 1 d . . .
H3A H 0.591(5) -0.0767(15) 0.633(5) 0.063(15) Uiso 1 1 d . . .
O4A O 0.6989(3) -0.16157(7) 0.9132(2) 0.0249(6) Uani 1 1 d . . .
C4A C 0.6266(4) -0.12847(10) 0.8501(4) 0.0222(8) Uani 1 1 d . . .
H4A H 0.6783 -0.1036 0.8797 0.027 Uiso 1 1 calc R . .
C5A C 0.6252(4) -0.13180(10) 0.6963(4) 0.0239(8) Uani 1 1 d . . .
C11A C 0.5185(4) -0.06391(10) 1.0331(4) 0.0300(10) Uani 1 1 d . . .
C12A C 0.6010(4) -0.03368(12) 0.9843(5) 0.0402(11) Uani 1 1 d . . .
H12A H 0.5906 -0.0273 0.8923 0.048 Uiso 1 1 calc R . .
C13A C 0.6983(5) -0.01283(12) 1.0696(6) 0.0496(13) Uani 1 1 d . . .
H13A H 0.7537 0.0078 1.0353 0.059 Uiso 1 1 calc R . .
C14A C 0.7153(5) -0.02172(14) 1.2023(6) 0.0539(14) Uani 1 1 d . . .
H14A H 0.7826 -0.0075 1.2599 0.065 Uiso 1 1 calc R . .
C15A C 0.6342(6) -0.05134(14) 1.2516(5) 0.0533(13) Uani 1 1 d . . .
H15A H 0.6455 -0.0575 1.3438 0.064 Uiso 1 1 calc R . .
C16A C 0.5355(5) -0.07240(12) 1.1677(5) 0.0417(11) Uani 1 1 d . . .
H16A H 0.4795 -0.0927 1.2031 0.050 Uiso 1 1 calc R . .
C17A C 0.2689(4) -0.09173(10) 1.0001(4) 0.0262(9) Uani 1 1 d . . .
C18A C 0.1922(5) -0.05713(12) 1.0140(5) 0.0501(13) Uani 1 1 d . . .
H18A H 0.2334 -0.0323 0.9932 0.060 Uiso 1 1 calc R . .
C19A C 0.0570(5) -0.05784(13) 1.0575(6) 0.0568(15) Uani 1 1 d . . .
H19A H 0.0056 -0.0337 1.0640 0.068 Uiso 1 1 calc R . .
C20A C -0.0035(4) -0.09275(11) 1.0911(4) 0.0365(10) Uani 1 1 d . . .
H20A H -0.0959 -0.0931 1.1224 0.044 Uiso 1 1 calc R . .
C21A C 0.0711(4) -0.12763(12) 1.0791(4) 0.0351(10) Uani 1 1 d . . .
H21A H 0.0301 -0.1522 1.1024 0.042 Uiso 1 1 calc R . .
C22A C 0.2068(4) -0.12706(11) 1.0328(4) 0.0340(10) Uani 1 1 d . . .
H22A H 0.2568 -0.1514 1.0238 0.041 Uiso 1 1 calc R . .
C31A C 0.7058(4) -0.18084(11) 1.1438(4) 0.0249(9) Uani 1 1 d . . .
H111 H 0.7371 -0.1538 1.1728 0.030 Uiso 1 1 calc R . .
H112 H 0.7922 -0.1969 1.1318 0.030 Uiso 1 1 calc R . .
C32A C 0.6233(4) -0.19988(11) 1.2508(4) 0.0320(10) Uani 1 1 d . . .
H114 H 0.6864 -0.2025 1.3342 0.038 Uiso 1 1 calc R . .
H113 H 0.5417 -0.1827 1.2689 0.038 Uiso 1 1 calc R . .
C33A C 0.5689(4) -0.24067(11) 1.2058(4) 0.0323(10) Uani 1 1 d . . .
H115 H 0.5136 -0.2524 1.2753 0.039 Uiso 1 1 calc R . .
H116 H 0.6510 -0.2584 1.1938 0.039 Uiso 1 1 calc R . .
C34A C 0.4747(4) -0.23796(11) 1.0761(4) 0.0308(9) Uani 1 1 d . . .
H117 H 0.3881 -0.2223 1.0903 0.037 Uiso 1 1 calc R . .
H118 H 0.4441 -0.2650 1.0472 0.037 Uiso 1 1 calc R . .
C35A C 0.5538(4) -0.21833(10) 0.9671(4) 0.0246(9) Uani 1 1 d . . .
H120 H 0.6321 -0.2360 0.9436 0.030 Uiso 1 1 calc R . .
H119 H 0.4871 -0.2146 0.8866 0.030 Uiso 1 1 calc R . .
C51A C 0.5560(4) -0.17080(10) 0.6450(4) 0.0245(8) Uani 1 1 d . . .
C52A C 0.4134(4) -0.17225(12) 0.5972(4) 0.0304(9) Uani 1 1 d . . .
H52A H 0.3574 -0.1487 0.5947 0.036 Uiso 1 1 calc R . .
C53A C 0.3524(5) -0.20757(13) 0.5534(4) 0.0385(11) Uani 1 1 d . . .
H53A H 0.2545 -0.2081 0.5209 0.046 Uiso 1 1 calc R . .
C54A C 0.4313(5) -0.24221(12) 0.5560(4) 0.0396(11) Uani 1 1 d . . .
H54A H 0.3878 -0.2666 0.5270 0.048 Uiso 1 1 calc R . .
C55A C 0.5724(5) -0.24118(11) 0.6004(4) 0.0313(9) Uani 1 1 d . . .
H55A H 0.6279 -0.2648 0.6007 0.038 Uiso 1 1 calc R . .
C56A C 0.6349(4) -0.20592(11) 0.6451(4) 0.0293(9) Uani 1 1 d . . .
H56A H 0.7332 -0.2056 0.6765 0.035 Uiso 1 1 calc R . .
C57A C 0.7743(4) -0.12860(10) 0.6469(4) 0.0239(8) Uani 1 1 d . . .
C58A C 0.7829(4) -0.12708(11) 0.5103(4) 0.0309(9) Uani 1 1 d . . .
H58A H 0.6975 -0.1278 0.4526 0.037 Uiso 1 1 calc R . .
C59A C 0.9133(4) -0.12449(13) 0.4561(4) 0.0388(10) Uani 1 1 d . . .
H59A H 0.9169 -0.1235 0.3624 0.047 Uiso 1 1 calc R . .
C60A C 1.0378(4) -0.12340(13) 0.5393(5) 0.0416(11) Uani 1 1 d . . .
H60A H 1.1277 -0.1220 0.5031 0.050 Uiso 1 1 calc R . .
C61A C 1.0312(4) -0.12441(14) 0.6737(4) 0.0400(11) Uani 1 1 d . . .
H61A H 1.1169 -0.1234 0.7309 0.048 Uiso 1 1 calc R . .
C62A C 0.9003(4) -0.12698(12) 0.7285(4) 0.0295(9) Uani 1 1 d . . .
H62A H 0.8976 -0.1276 0.8224 0.035 Uiso 1 1 calc R . .
O1B O -0.1811(3) 0.09520(8) 0.4357(3) 0.0370(7) Uani 1 1 d . . .
C1B C -0.1643(4) 0.11717(10) 0.3166(4) 0.0262(9) Uani 1 1 d . . .
H1B H -0.108(6) 0.0988(17) 0.493(6) 0.078(19) Uiso 1 1 d . . .
O2B O 0.0228(3) 0.12050(8) 0.6162(3) 0.0302(7) Uani 1 1 d . . .
C2B C -0.0906(4) 0.15708(10) 0.3568(4) 0.0221(8) Uani 1 1 d . . .
H2B H -0.1505 0.1721 0.4170 0.027 Uiso 1 1 calc R . .
O3B O -0.0802(3) 0.17915(7) 0.2376(2) 0.0264(6) Uani 1 1 d . . .
C3B C 0.0304(4) 0.20799(10) 0.2618(4) 0.0228(8) Uani 1 1 d . . .
H3B H 0.081(6) 0.0994(17) 0.611(5) 0.079(19) Uiso 1 1 d . . .
O4B O 0.1252(2) 0.19139(7) 0.3669(2) 0.0241(6) Uani 1 1 d . . .
C4B C 0.0652(4) 0.15610(10) 0.4177(4) 0.0236(8) Uani 1 1 d . . .
H4B H 0.1141 0.1324 0.3824 0.028 Uiso 1 1 calc R . .
C5B C 0.0897(4) 0.15622(10) 0.5717(4) 0.0229(8) Uani 1 1 d . . .
C11B C -0.0772(4) 0.09411(11) 0.2218(5) 0.0355(11) Uani 1 1 d . . .
C12B C 0.0133(5) 0.06342(12) 0.2688(6) 0.0481(13) Uani 1 1 d . . .
H12B H 0.0202 0.0565 0.3603 0.058 Uiso 1 1 calc R . .
C13B C 0.0937(5) 0.04291(14) 0.1813(8) 0.0680(19) Uani 1 1 d . . .
H13B H 0.1541 0.0217 0.2134 0.082 Uiso 1 1 calc R . .
C14B C 0.0867(6) 0.05301(16) 0.0503(8) 0.0707(19) Uani 1 1 d . . .
H14B H 0.1419 0.0388 -0.0085 0.085 Uiso 1 1 calc R . .
C15B C 0.0003(6) 0.08357(14) 0.0029(6) 0.0606(15) Uani 1 1 d . . .
H15B H -0.0032 0.0907 -0.0884 0.073 Uiso 1 1 calc R . .
C16B C -0.0818(5) 0.10412(12) 0.0874(5) 0.0428(11) Uani 1 1 d . . .
H16B H -0.1419 0.1252 0.0536 0.051 Uiso 1 1 calc R . .
C17B C -0.3176(4) 0.12308(10) 0.2541(4) 0.0255(9) Uani 1 1 d . . .
C18B C -0.3933(4) 0.08920(12) 0.2103(4) 0.0383(11) Uani 1 1 d . . .
H18B H -0.3456 0.0642 0.2119 0.046 Uiso 1 1 calc R . .
C19B C -0.5361(5) 0.09101(13) 0.1646(5) 0.0413(11) Uani 1 1 d . . .
H19B H -0.5852 0.0675 0.1350 0.050 Uiso 1 1 calc R . .
C20B C -0.6068(4) 0.12658(12) 0.1618(4) 0.0350(10) Uani 1 1 d . . .
H20B H -0.7058 0.1278 0.1335 0.042 Uiso 1 1 calc R . .
C21B C -0.5328(4) 0.16061(12) 0.2004(4) 0.0350(10) Uani 1 1 d . . .
H21B H -0.5801 0.1856 0.1947 0.042 Uiso 1 1 calc R . .
C22B C -0.3904(4) 0.15880(11) 0.2475(4) 0.0300(9) Uani 1 1 d . . .
H22B H -0.3419 0.1825 0.2758 0.036 Uiso 1 1 calc R . .
C31B C 0.1092(4) 0.21169(11) 0.1379(4) 0.0262(9) Uani 1 1 d . . .
H221 H 0.1393 0.1849 0.1103 0.031 Uiso 1 1 calc R . .
H222 H 0.1963 0.2279 0.1581 0.031 Uiso 1 1 calc R . .
C32B C 0.0167(4) 0.23090(12) 0.0239(4) 0.0331(10) Uani 1 1 d . . .
H224 H 0.0737 0.2347 -0.0531 0.040 Uiso 1 1 calc R . .
H223 H -0.0644 0.2131 -0.0039 0.040 Uiso 1 1 calc R . .
C33B C -0.0399(5) 0.27096(11) 0.0662(4) 0.0369(10) Uani 1 1 d . . .
H225 H -0.1028 0.2824 -0.0079 0.044 Uiso 1 1 calc R . .
H226 H 0.0410 0.2895 0.0866 0.044 Uiso 1 1 calc R . .
C34B C -0.1233(4) 0.26654(11) 0.1881(4) 0.0324(10) Uani 1 1 d . . .
H227 H -0.2097 0.2502 0.1649 0.039 Uiso 1 1 calc R . .
H228 H -0.1547 0.2931 0.2163 0.039 Uiso 1 1 calc R . .
C35B C -0.0327(4) 0.24686(11) 0.3031(4) 0.0269(9) Uani 1 1 d . . .
H230 H 0.0454 0.2651 0.3354 0.032 Uiso 1 1 calc R . .
H229 H -0.0927 0.2420 0.3774 0.032 Uiso 1 1 calc R . .
C51B C 0.0154(4) 0.19200(11) 0.6283(4) 0.0248(8) Uani 1 1 d . . .
C52B C -0.1173(4) 0.18796(13) 0.6785(4) 0.0342(10) Uani 1 1 d . . .
H52B H -0.1593 0.1623 0.6840 0.041 Uiso 1 1 calc R . .
C53B C -0.1882(4) 0.22117(14) 0.7206(4) 0.0400(11) Uani 1 1 d . . .
H53B H -0.2786 0.2182 0.7549 0.048 Uiso 1 1 calc R . .
C54B C -0.1288(5) 0.25846(13) 0.7130(4) 0.0397(11) Uani 1 1 d . . .
H54B H -0.1788 0.2812 0.7401 0.048 Uiso 1 1 calc R . .
C55B C 0.0028(5) 0.26252(12) 0.6662(4) 0.0341(10) Uani 1 1 d . . .
H55B H 0.0446 0.2882 0.6624 0.041 Uiso 1 1 calc R . .
C56B C 0.0758(4) 0.22961(11) 0.6243(4) 0.0284(9) Uani 1 1 d . . .
H56B H 0.1674 0.2328 0.5928 0.034 Uiso 1 1 calc R . .
C57B C 0.2479(4) 0.15440(10) 0.6223(4) 0.0242(8) Uani 1 1 d . . .
C58B C 0.2817(4) 0.15595(11) 0.7598(4) 0.0306(9) Uani 1 1 d . . .
H58B H 0.2079 0.1601 0.8169 0.037 Uiso 1 1 calc R . .
C59B C 0.4211(4) 0.15155(11) 0.8141(4) 0.0348(10) Uani 1 1 d . . .
H59B H 0.4429 0.1527 0.9077 0.042 Uiso 1 1 calc R . .
C60B C 0.5289(5) 0.14537(12) 0.7308(5) 0.0391(11) Uani 1 1 d . . .
H60B H 0.6246 0.1417 0.7674 0.047 Uiso 1 1 calc R . .
C61B C 0.4977(4) 0.14452(13) 0.5964(5) 0.0393(11) Uani 1 1 d . . .
H61B H 0.5722 0.1410 0.5396 0.047 Uiso 1 1 calc R . .
C62B C 0.3572(4) 0.14883(11) 0.5418(4) 0.0295(9) Uani 1 1 d . . .
H62B H 0.3366 0.1479 0.4480 0.035 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71 N1 C73 121.0(5) . . ?
C81 N2 C83 117.1(7) . . ?
O5 C71 N1 125.7(6) . . ?
O5 C71 C72 120.8(6) . . ?
N1 C71 C72 112.7(6) . . ?
O6 C81 N2 129.8(9) . . ?
O6 C81 C82 119.2(7) . . ?
N2 C81 C82 111.0(8) . . ?
O1A C1A C11A 111.0(3) . . ?
O1A C1A C17A 104.3(3) . . ?
C11A C1A C17A 110.5(3) . . ?
O1A C1A C2A 107.5(3) . . ?
C11A C1A C2A 110.9(3) . . ?
C17A C1A C2A 112.5(3) . . ?
O3A C2A C1A 107.9(3) . . ?
O3A C2A C4A 102.4(3) . . ?
C1A C2A C4A 117.3(3) . . ?
C2A O3A C3A 109.1(3) . . ?
O3A C3A O4A 105.3(3) . . ?
O3A C3A C31A 108.0(3) . . ?
O4A C3A C31A 109.7(3) . . ?
O3A C3A C35A 111.2(3) . . ?
O4A C3A C35A 110.3(3) . . ?
C31A C3A C35A 112.1(3) . . ?
C4A O4A C3A 110.1(2) . . ?
O4A C4A C2A 104.1(3) . . ?
O4A C4A C5A 110.6(3) . . ?
C2A C4A C5A 116.0(3) . . ?
O2A C5A C57A 108.7(3) . . ?
O2A C5A C51A 107.6(3) . . ?
C57A C5A C51A 108.9(3) . . ?
O2A C5A C4A 107.0(3) . . ?
C57A C5A C4A 113.0(3) . . ?
C51A C5A C4A 111.4(3) . . ?
C16A C11A C12A 118.5(4) . . ?
C16A C11A C1A 120.5(3) . . ?
C12A C11A C1A 121.0(4) . . ?
C13A C12A C11A 120.3(5) . . ?
C14A C13A C12A 120.7(4) . . ?
C13A C14A C15A 119.5(4) . . ?
C14A C15A C16A 120.6(5) . . ?
C11A C16A C15A 120.4(4) . . ?
C22A C17A C18A 117.8(3) . . ?
C22A C17A C1A 125.2(3) . . ?
C18A C17A C1A 116.9(3) . . ?
C17A C18A C19A 121.4(4) . . ?
C20A C19A C18A 120.7(4) . . ?
C19A C20A C21A 119.0(4) . . ?
C20A C21A C22A 120.3(4) . . ?
C17A C22A C21A 120.7(4) . . ?
C3A C31A C32A 111.4(3) . . ?
C33A C32A C31A 110.2(3) . . ?
C32A C33A C34A 111.1(3) . . ?
C33A C34A C35A 111.3(3) . . ?
C3A C35A C34A 111.2(3) . . ?
C52A C51A C56A 118.0(3) . . ?
C52A C51A C5A 121.1(3) . . ?
C56A C51A C5A 120.9(3) . . ?
C53A C52A C51A 120.4(4) . . ?
C52A C53A C54A 120.9(4) . . ?
C55A C54A C53A 119.4(4) . . ?
C54A C55A C56A 120.3(4) . . ?
C55A C56A C51A 121.0(4) . . ?
C62A C57A C58A 118.0(3) . . ?
C62A C57A C5A 124.7(3) . . ?
C58A C57A C5A 117.3(3) . . ?
C59A C58A C57A 121.5(4) . . ?
C60A C59A C58A 119.5(4) . . ?
C61A C60A C59A 119.7(4) . . ?
C60A C61A C62A 120.9(4) . . ?
C57A C62A C61A 120.3(4) . . ?
O1B C1B C11B 111.7(3) . . ?
O1B C1B C17B 104.1(3) . . ?
C11B C1B C17B 110.1(3) . . ?
O1B C1B C2B 107.8(3) . . ?
C11B C1B C2B 110.6(3) . . ?
C17B C1B C2B 112.2(3) . . ?
O3B C2B C4B 102.5(3) . . ?
O3B C2B C1B 106.9(3) . . ?
C4B C2B C1B 118.4(3) . . ?
C2B O3B C3B 108.1(3) . . ?
O3B C3B O4B 105.0(3) . . ?
O3B C3B C35B 109.7(3) . . ?
O4B C3B C35B 111.4(3) . . ?
O3B C3B C31B 108.4(3) . . ?
O4B C3B C31B 109.0(3) . . ?
C35B C3B C31B 113.0(3) . . ?
C4B O4B C3B 110.4(3) . . ?
O4B C4B C2B 103.3(3) . . ?
O4B C4B C5B 109.2(3) . . ?
C2B C4B C5B 117.0(3) . . ?
O2B C5B C51B 108.2(3) . . ?
O2B C5B C57B 107.4(3) . . ?
C51B C5B C57B 111.7(3) . . ?
O2B C5B C4B 106.2(3) . . ?
C51B C5B C4B 110.1(3) . . ?
C57B C5B C4B 112.9(3) . . ?
C12B C11B C16B 118.4(4) . . ?
C12B C11B C1B 120.5(4) . . ?
C16B C11B C1B 121.0(4) . . ?
C11B C12B C13B 119.9(5) . . ?
C14B C13B C12B 120.6(5) . . ?
C13B C14B C15B 120.2(5) . . ?
C14B C15B C16B 120.3(6) . . ?
C15B C16B C11B 120.5(5) . . ?
C22B C17B C18B 117.2(4) . . ?
C22B C17B C1B 125.2(3) . . ?
C18B C17B C1B 117.4(3) . . ?
C19B C18B C17B 121.6(4) . . ?
C20B C19B C18B 120.1(4) . . ?
C19B C20B C21B 119.2(4) . . ?
C20B C21B C22B 120.8(4) . . ?
C17B C22B C21B 121.1(4) . . ?
C3B C31B C32B 111.7(3) . . ?
C33B C32B C31B 110.7(3) . . ?
C32B C33B C34B 110.9(3) . . ?
C33B C34B C35B 111.3(3) . . ?
C3B C35B C34B 111.8(3) . . ?
C56B C51B C52B 118.7(4) . . ?
C56B C51B C5B 120.4(3) . . ?
C52B C51B C5B 120.8(3) . . ?
C53B C52B C51B 120.2(4) . . ?
C54B C53B C52B 120.5(4) . . ?
C55B C54B C53B 119.5(4) . . ?
C54B C55B C56B 120.8(4) . . ?
C51B C56B C55B 120.2(4) . . ?
C62B C57B C58B 118.3(3) . . ?
C62B C57B C5B 124.1(3) . . ?
C58B C57B C5B 117.4(3) . . ?
C59B C58B C57B 121.0(4) . . ?
C58B C59B C60B 119.5(4) . . ?
C61B C60B C59B 120.1(4) . . ?
C60B C61B C62B 120.4(4) . . ?
C57B C62B C61B 120.7(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
N1 C71 1.291(7) . ?
N1 C73 1.464(8) . ?
N2 C81 1.244(9) . ?
N2 C83 1.394(9) . ?
O5 C71 1.218(6) . ?
O6 C81 1.208(8) . ?
C71 C72 1.522(11) . ?
C81 C82 1.601(11) . ?
O1A C1A 1.433(5) . ?
C1A C11A 1.523(6) . ?
C1A C17A 1.545(5) . ?
C1A C2A 1.545(5) . ?
O2A C5A 1.430(4) . ?
C2A O3A 1.416(4) . ?
C2A C4A 1.554(5) . ?
O3A C3A 1.418(4) . ?
C3A O4A 1.436(4) . ?
C3A C31A 1.512(5) . ?
C3A C35A 1.528(5) . ?
O4A C4A 1.424(4) . ?
C4A C5A 1.556(5) . ?
C5A C57A 1.531(5) . ?
C5A C51A 1.532(5) . ?
C11A C16A 1.384(6) . ?
C11A C12A 1.393(6) . ?
C12A C13A 1.390(6) . ?
C13A C14A 1.369(7) . ?
C14A C15A 1.373(7) . ?
C15A C16A 1.393(6) . ?
C17A C22A 1.375(5) . ?
C17A C18A 1.381(5) . ?
C18A C19A 1.381(6) . ?
C19A C20A 1.359(6) . ?
C20A C21A 1.376(5) . ?
C21A C22A 1.396(5) . ?
C31A C32A 1.524(5) . ?
C32A C33A 1.518(5) . ?
C33A C34A 1.518(6) . ?
C34A C35A 1.529(5) . ?
C51A C52A 1.386(5) . ?
C51A C56A 1.393(5) . ?
C52A C53A 1.374(5) . ?
C53A C54A 1.379(6) . ?
C54A C55A 1.363(6) . ?
C55A C56A 1.380(5) . ?
C57A C62A 1.383(5) . ?
C57A C58A 1.389(5) . ?
C58A C59A 1.388(5) . ?
C59A C60A 1.380(6) . ?
C60A C61A 1.364(6) . ?
C61A C62A 1.395(5) . ?
O1B C1B 1.432(5) . ?
C1B C11B 1.523(6) . ?
C1B C17B 1.535(5) . ?
C1B C2B 1.547(5) . ?
O2B C5B 1.444(4) . ?
C2B O3B 1.423(4) . ?
C2B C4B 1.539(5) . ?
O3B C3B 1.427(4) . ?
C3B O4B 1.437(4) . ?
C3B C35B 1.508(5) . ?
C3B C31B 1.513(5) . ?
O4B C4B 1.426(4) . ?
C4B C5B 1.552(5) . ?
C5B C51B 1.525(5) . ?
C5B C57B 1.531(5) . ?
C11B C12B 1.393(6) . ?
C11B C16B 1.395(6) . ?
C12B C13B 1.394(8) . ?
C13B C14B 1.361(8) . ?
C14B C15B 1.369(8) . ?
C15B C16B 1.384(6) . ?
C17B C22B 1.380(5) . ?
C17B C18B 1.394(5) . ?
C18B C19B 1.382(6) . ?
C19B C20B 1.366(6) . ?
C20B C21B 1.377(6) . ?
C21B C22B 1.382(5) . ?
C31B C32B 1.524(5) . ?
C32B C33B 1.521(5) . ?
C33B C34B 1.523(6) . ?
C34B C35B 1.529(5) . ?
C51B C56B 1.386(5) . ?
C51B C52B 1.394(5) . ?
C52B C53B 1.385(6) . ?
C53B C54B 1.376(6) . ?
C54B C55B 1.369(6) . ?
C55B C56B 1.386(5) . ?
C57B C62B 1.377(5) . ?
C57B C58B 1.398(5) . ?
C58B C59B 1.384(5) . ?
C59B C60B 1.387(6) . ?
C60B C61B 1.363(6) . ?
C61B C62B 1.394(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 0.84(5) 1.82(6) 2.659(4) 170(5) .
O2A H3A O5 0.92(5) 1.78(5) 2.637(4) 154(5) .
N1 H132 O1B 0.88 2.16 3.011(5) 162.7 1_655
N2 H232 O1A 0.88 2.11 2.981(7) 172.1 .
O1B H1B O2B 0.87(6) 1.82(6) 2.666(4) 164(6) .
O2B H3B O6 0.90(6) 1.77(6) 2.646(4) 164(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 -18.9(5) . . . . ?
O1A C1A C17A C18A -54.0(4) . . . . ?
O2A C5A C51A C52A -20.9(5) . . . . ?
O2A C5A C57A C58A -54.8(4) . . . . ?
O3A C3A C35A C34A -68.2(4) . . . . ?
C1A C2A C4A C5A -98.0(4) . . . . ?
O1B C1B C11B C12B -21.1(5) . . . . ?
O1B C1B C17B C18B -65.5(4) . . . . ?
O2B C5B C51B C52B -16.5(5) . . . . ?
O2B C5B C57B C58B -65.7(4) . . . . ?
O3B C3B C35B C34B -69.2(4) . . . . ?
C1B C2B C4B C5B -95.4(4) . . . . ?
