#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:39:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201796.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_7201796
loop_
_publ_author_name
'Lavy, Tali'
'Sheynin, Yana'
'Sparkes, Hazel A.'
'Howard, Judith A. K.'
'Kaftory, Menahem'
_publ_section_title
;
 Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and
 1-(phenylglyoxylyl)piperidine in solid supramolecular systems
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              734
_journal_paper_doi               10.1039/b715981a
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C34 H34 O4, C13 H15 N O2'
_chemical_formula_sum            'C47 H49 N O6'
_chemical_formula_weight         723.87
_chemical_name_common
;
4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane, 1-
(phenylglyoxylyl)piperidine clathrate
;
_chemical_name_systematic
;
4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-
dioxolane, 1-(phenylglyoxylyl)piperidine clathrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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                 91.7547(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4158(2)
_cell_length_b                   40.9669(10)
_cell_length_c                   10.2490(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3951.56(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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    0.2029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11479
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0851P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4482
_reflns_number_total             11479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715981a.txt
_cod_data_source_block           Ib
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7201796
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 0.9620(6) 0.56423(13) 0.6116(4) 0.0659(15) Uani 1 1 d . . .
H1OA H 1.0161 0.5560 0.6667 0.099 Uiso 1 1 calc R . .
O2A O 1.1233(6) 0.53962(12) 0.8015(4) 0.0617(14) Uani 1 1 d . . .
H2OA H 1.1648 0.5221 0.8112 0.093 Uiso 1 1 calc R . .
O3A O 0.8442(5) 0.61843(11) 0.8747(4) 0.0473(12) Uani 1 1 d . . .
O4A O 1.0482(5) 0.60922(11) 0.9946(4) 0.0487(12) Uani 1 1 d . . .
C1A C 0.9113(7) 0.59008(18) 0.8196(6) 0.0483(18) Uani 1 1 d . . .
H1A H 0.8691 0.5701 0.8481 0.058 Uiso 1 1 d R . .
C2A C 0.8929(8) 0.59265(19) 0.6672(6) 0.0522(19) Uani 1 1 d . . .
C3A C 0.9566(8) 0.6235(2) 0.6150(6) 0.052(2) Uani 1 1 d . . .
C4A C 0.8857(9) 0.6527(2) 0.6172(7) 0.060(2) Uani 1 1 d . . .
H4A H 0.7907 0.6528 0.6487 0.072 Uiso 1 1 d R . .
C5A C 0.9472(12) 0.6812(3) 0.5747(8) 0.087(3) Uani 1 1 d . . .
H5A H 0.8943 0.7013 0.5753 0.104 Uiso 1 1 d R . .
C6A C 1.0840(13) 0.6800(3) 0.5272(10) 0.099(4) Uani 1 1 d . . .
H6A H 1.1322 0.6997 0.5034 0.119 Uiso 1 1 d R . .
C7A C 1.1522(12) 0.6521(4) 0.5218(9) 0.110(4) Uani 1 1 d . . .
H7A H 1.2441 0.6521 0.4838 0.132 Uiso 1 1 d R . .
C8A C 1.0937(9) 0.6237(3) 0.5633(7) 0.075(3) Uani 1 1 d . . .
H8A H 1.1434 0.6032 0.5612 0.090 Uiso 1 1 d R . .
C9A C 0.7376(8) 0.58915(17) 0.6190(7) 0.0476(18) Uani 1 1 d . . .
C10A C 0.6219(9) 0.58676(19) 0.6978(7) 0.061(2) Uani 1 1 d . . .
H10A H 0.6365 0.5879 0.7908 0.073 Uiso 1 1 d R . .
C11A C 0.4840(8) 0.5827(2) 0.6432(9) 0.074(3) Uani 1 1 d . . .
H11A H 0.4059 0.5811 0.7008 0.089 Uiso 1 1 d R . .
C12A C 0.4618(9) 0.58083(18) 0.5120(9) 0.064(2) Uani 1 1 d . . .
H12A H 0.3686 0.5780 0.4730 0.077 Uiso 1 1 d R . .
C13A C 0.5764(10) 0.5836(2) 0.4312(7) 0.070(2) Uani 1 1 d . . .
H13A H 0.5647 0.5816 0.3382 0.084 Uiso 1 1 d R . .
C14A C 0.7146(9) 0.58830(19) 0.4842(7) 0.059(2) Uani 1 1 d . . .
H14A H 0.7947 0.5919 0.4302 0.071 Uiso 1 1 d R . .
C15A C 1.0618(7) 0.59059(16) 0.8808(6) 0.0426(17) Uani 1 1 d . . .
H15A H 1.1230 0.6000 0.8177 0.051 Uiso 1 1 d R . .
C16A C 1.1281(7) 0.55725(18) 0.9223(6) 0.0501(19) Uani 1 1 d . . .
C17A C 1.0359(8) 0.54028(19) 1.0266(8) 0.056(2) Uani 1 1 d . . .
C18A C 1.0429(9) 0.55106(19) 1.1532(8) 0.065(2) Uani 1 1 d . . .
H18A H 1.1046 0.5690 1.1746 0.078 Uiso 1 1 d R . .
C19A C 0.9549(11) 0.5362(3) 1.2440(9) 0.094(3) Uani 1 1 d . . .
H19A H 0.9552 0.5434 1.3331 0.113 Uiso 1 1 d R . .
C20A C 0.8659(13) 0.5094(4) 1.2004(17) 0.119(5) Uani 1 1 d . . .
H20A H 0.8073 0.4990 1.2630 0.142 Uiso 1 1 d R . .
C21A C 0.8676(12) 0.4999(3) 1.0824(16) 0.101(4) Uani 1 1 d . . .
H21A H 0.8086 0.4821 1.0525 0.122 Uiso 1 1 d R . .
C22A C 0.9505(9) 0.5145(2) 0.9952(10) 0.074(3) Uani 1 1 d . . .
H22A H 0.9517 0.5066 0.9070 0.089 Uiso 1 1 d R . .
C23A C 1.2806(7) 0.56007(19) 0.9726(6) 0.0504(19) Uani 1 1 d . . .
C24A C 1.3595(9) 0.5310(2) 0.9888(7) 0.065(2) Uani 1 1 d . . .
H24A H 1.3133 0.5105 0.9700 0.078 Uiso 1 1 d R . .
C25A C 1.4996(10) 0.5321(3) 1.0299(8) 0.077(3) Uani 1 1 d . . .
H25A H 1.5525 0.5122 1.0418 0.093 Uiso 1 1 d R . .
C26A C 1.5656(9) 0.5616(3) 1.0553(8) 0.073(2) Uani 1 1 d . . .
H26A H 1.6641 0.5621 1.0826 0.088 Uiso 1 1 d R . .
C27A C 1.4927(9) 0.5903(2) 1.0400(7) 0.067(2) Uani 1 1 d . . .
H27A H 1.5386 0.6108 1.0582 0.081 Uiso 1 1 d R . .
C28A C 1.3489(8) 0.5891(2) 0.9982(6) 0.0534(19) Uani 1 1 d . . .
H28A H 1.2979 0.6093 0.9868 0.064 Uiso 1 1 d R . .
C29A C 0.9339(8) 0.63229(17) 0.9759(6) 0.0466(18) Uani 1 1 d . . .
C30A C 0.8541(8) 0.63342(18) 1.0999(6) 0.057(2) Uani 1 1 d . . .
H30C H 0.8286 0.6116 1.1237 0.068 Uiso 1 1 d R . .
H30D H 0.7695 0.6461 1.0849 0.068 Uiso 1 1 d R . .
C31A C 0.9426(9) 0.6500(2) 1.2112(7) 0.062(2) Uani 1 1 d . . .
H31C H 1.0260 0.6369 1.2261 0.075 Uiso 1 1 d R . .
H31D H 0.8906 0.6514 1.2901 0.075 Uiso 1 1 d R . .
C32A C 0.9944(9) 0.6831(2) 1.1714(8) 0.072(2) Uani 1 1 d . . .
H32C H 1.0508 0.6929 1.2405 0.086 Uiso 1 1 d R . .
H32D H 0.9112 0.6961 1.1541 0.086 Uiso 1 1 d R . .
C33A C 1.0776(8) 0.68136(19) 1.0463(7) 0.064(2) Uani 1 1 d . . .
H33C H 1.1050 0.7028 1.0194 0.077 Uiso 1 1 d R . .
H33D H 1.1611 0.6684 1.0639 0.077 Uiso 1 1 d R . .
C34A C 0.9909(7) 0.66506(17) 0.9360(7) 0.0507(19) Uani 1 1 d . . .
H34C H 0.9127 0.6792 0.9133 0.061 Uiso 1 1 d R . .
H34D H 1.0485 0.6620 0.8613 0.061 Uiso 1 1 d R . .
O5A O 0.9181(8) 0.91259(17) 0.3249(6) 0.107(2) Uani 1 1 d . . .
O6A O 0.7850(7) 0.97933(14) 0.2553(6) 0.090(2) Uani 1 1 d . . .
N1A N 0.8074(10) 0.9750(2) 0.4734(9) 0.108(3) Uani 1 1 d . . .
C35A C 1.0967(11) 0.9525(2) 0.3142(8) 0.070(2) Uani 1 1 d . . .
C36A C 1.1936(14) 0.9318(3) 0.2587(9) 0.099(3) Uani 1 1 d . . .
H36A H 1.1604 0.9105 0.2341 0.119 Uiso 1 1 d R . .
C37A C 1.3305(17) 0.9399(4) 0.2401(11) 0.119(4) Uani 1 1 d . . .
H37A H 1.3937 0.9241 0.2045 0.143 Uiso 1 1 d R . .
C38A C 1.3743(16) 0.9712(5) 0.2728(14) 0.136(5) Uani 1 1 d . . .
H38A H 1.4704 0.9774 0.2557 0.163 Uiso 1 1 d R . .
C39A C 1.2848(15) 0.9932(3) 0.3281(13) 0.122(5) Uani 1 1 d . . .
H39A H 1.3179 1.0147 0.3506 0.146 Uiso 1 1 d R . .
C40A C 1.1434(13) 0.9841(2) 0.3517(9) 0.097(3) Uani 1 1 d . . .
H40A H 1.0784 0.9987 0.3922 0.116 Uiso 1 1 d R . .
C41A C 0.9546(13) 0.9410(3) 0.3347(9) 0.088(3) Uani 1 1 d . . .
C42A C 0.8372(11) 0.9668(2) 0.3522(11) 0.079(3) Uani 1 1 d . . .
C43A C 0.8718(13) 0.9584(3) 0.5944(12) 0.128(4) Uani 1 1 d . . .
H43C H 0.9302 0.9738 0.6420 0.154 Uiso 1 1 d R . .
H43D H 0.9294 0.9405 0.5663 0.154 Uiso 1 1 d R . .
C44A C 0.7718(15) 0.9471(3) 0.6804(12) 0.148(5) Uani 1 1 d . . .
H44C H 0.8150 0.9365 0.7550 0.178 Uiso 1 1 d R . .
H44D H 0.7131 0.9318 0.6326 0.178 Uiso 1 1 d R . .
C45A C 0.6743(18) 0.9746(4) 0.7163(13) 0.179(7) Uani 1 1 d . . .
H45C H 0.6062 0.9687 0.7800 0.214 Uiso 1 1 d R . .
H45D H 0.7358 0.9913 0.7515 0.214 Uiso 1 1 d R . .
C46A C 0.6052(14) 0.9892(3) 0.5906(16) 0.164(6) Uani 1 1 d . . .
H46C H 0.5407 1.0063 0.6139 0.197 Uiso 1 1 d R . .
H46D H 0.5529 0.9717 0.5494 0.197 Uiso 1 1 d R . .
C47A C 0.7066(15) 1.0003(3) 0.5041(13) 0.147(5) Uani 1 1 d . . .
H47C H 0.6648 1.0083 0.4237 0.177 Uiso 1 1 d R . .
H47D H 0.7581 1.0175 0.5476 0.177 Uiso 1 1 d R . .
O1B O 0.3646(6) 0.81711(11) 0.0612(4) 0.0608(14) Uani 1 1 d . . .
H1OB H 0.3550 0.8367 0.0740 0.091 Uiso 1 1 calc R . .
O2B O 0.5128(5) 0.79124(12) -0.1279(4) 0.0602(14) Uani 1 1 d . . .
H2OB H 0.4732 0.8018 -0.0718 0.090 Uiso 1 1 calc R . .
O3B O 0.4492(5) 0.74660(11) 0.2554(4) 0.0506(13) Uani 1 1 d . . .
O4B O 0.6526(4) 0.74074(11) 0.1442(4) 0.0484(12) Uani 1 1 d . . .
C1B C 0.4284(7) 0.76630(15) 0.1427(6) 0.0445(17) Uani 1 1 d . . .
H1B H 0.3610 0.7574 0.0803 0.053 Uiso 1 1 d R . .
C2B C 0.3688(7) 0.80001(16) 0.1850(7) 0.0471(18) Uani 1 1 d . . .
C3B C 0.2172(8) 0.79783(19) 0.2315(6) 0.0488(18) Uani 1 1 d . . .
C4B C 0.1513(8) 0.7686(2) 0.2676(7) 0.062(2) Uani 1 1 d . . .
H4B H 0.2029 0.7485 0.2604 0.075 Uiso 1 1 d R . .
C5B C 0.0123(8) 0.7691(2) 0.3105(7) 0.064(2) Uani 1 1 d . . .
H5B H -0.0296 0.7490 0.3381 0.077 Uiso 1 1 d R . .
C6B C -0.0625(8) 0.7971(2) 0.3166(7) 0.068(2) Uani 1 1 d . . .
H6B H -0.1592 0.7972 0.3436 0.081 Uiso 1 1 d R . .
C7B C 0.0003(9) 0.8262(2) 0.2833(7) 0.070(2) Uani 1 1 d . . .
H7B H -0.0517 0.8463 0.2891 0.084 Uiso 1 1 d R . .
C8B C 0.1393(8) 0.8259(2) 0.2423(7) 0.063(2) Uani 1 1 d . . .
H8B H 0.1833 0.8462 0.2200 0.075 Uiso 1 1 d R . .
C9B C 0.4653(8) 0.81754(18) 0.2860(8) 0.052(2) Uani 1 1 d . . .
C10B C 0.4653(9) 0.80679(19) 0.4158(8) 0.066(2) Uani 1 1 d . . .
H10B H 0.4040 0.7893 0.4407 0.080 Uiso 1 1 d R . .
C11B C 0.5511(14) 0.8219(3) 0.5079(11) 0.105(4) Uani 1 1 d . . .
H11B H 0.5470 0.8149 0.5972 0.126 Uiso 1 1 d R . .
C12B C 0.6397(15) 0.8465(4) 0.4785(16) 0.127(6) Uani 1 1 d . . .
H12B H 0.7023 0.8548 0.5464 0.152 Uiso 1 1 d R . .
C13B C 0.6352(11) 0.8580(3) 0.3533(17) 0.122(5) Uani 1 1 d . . .
H13B H 0.6933 0.8764 0.3317 0.146 Uiso 1 1 d R . .
C14B C 0.5512(9) 0.8434(2) 0.2538(9) 0.080(3) Uani 1 1 d . . .
H14B H 0.5473 0.8503 0.1643 0.096 Uiso 1 1 d R . .
C15B C 0.5805(7) 0.76752(16) 0.0830(6) 0.0417(17) Uani 1 1 d . . .
H15B H 0.6221 0.7881 0.1069 0.050 Uiso 1 1 d R . .
C16B C 0.5873(7) 0.76437(17) -0.0681(6) 0.0446(18) Uani 1 1 d . . .
C17B C 0.5221(8) 0.73266(18) -0.1199(6) 0.0478(19) Uani 1 1 d . . .
C18B C 0.6008(9) 0.7037(2) -0.1165(6) 0.054(2) Uani 1 1 d . . .
H18B H 0.6981 0.7046 -0.0859 0.065 Uiso 1 1 d R . .
C19B C 0.5386(11) 0.6749(2) -0.1581(8) 0.069(2) Uani 1 1 d . . .
H19B H 0.5921 0.6550 -0.1520 0.083 Uiso 1 1 d R . .
C20B C 0.4016(14) 0.6742(3) -0.2067(8) 0.089(3) Uani 1 1 d . . .
H20B H 0.3627 0.6539 -0.2377 0.106 Uiso 1 1 d R . .
C21B C 0.3218(10) 0.7025(3) -0.2103(9) 0.086(3) Uani 1 1 d . . .
H21B H 0.2257 0.7023 -0.2446 0.103 Uiso 1 1 d R . .
C22B C 0.3827(9) 0.7311(2) -0.1665(7) 0.063(2) Uani 1 1 d . . .
H22B H 0.3277 0.7508 -0.1667 0.076 Uiso 1 1 d R . .
C23B C 0.7400(8) 0.76778(17) -0.1152(7) 0.0467(18) Uani 1 1 d . . .
C24B C 0.7563(8) 0.76878(19) -0.2508(7) 0.061(2) Uani 1 1 d . . .
H24B H 0.6728 0.7672 -0.3065 0.073 Uiso 1 1 d R . .
C25B C 0.8892(10) 0.7719(2) -0.3034(8) 0.075(3) Uani 1 1 d . . .
H25B H 0.9019 0.7717 -0.3960 0.090 Uiso 1 1 d R . .
C26B C 1.0077(11) 0.7751(2) -0.2242(9) 0.082(3) Uani 1 1 d . . .
H26B H 1.0986 0.7790 -0.2612 0.099 Uiso 1 1 d R . .
C27B C 0.9932(9) 0.7739(2) -0.0897(9) 0.075(2) Uani 1 1 d . . .
H27B H 1.0771 0.7740 -0.0340 0.090 Uiso 1 1 d R . .
C28B C 0.8587(9) 0.7704(2) -0.0362(8) 0.066(2) Uani 1 1 d . . .
H28B H 0.8470 0.7709 0.0565 0.079 Uiso 1 1 d R . .
C29B C 0.5686(7) 0.72595(16) 0.2419(6) 0.0428(18) Uani 1 1 d . . .
C30B C 0.5226(8) 0.69173(18) 0.2029(7) 0.054(2) Uani 1 1 d . . .
H30E H 0.6043 0.6789 0.1826 0.065 Uiso 1 1 d R . .
H30F H 0.4614 0.6936 0.1267 0.065 Uiso 1 1 d R . .
C31B C 0.4446(9) 0.6747(2) 0.3096(7) 0.066(2) Uani 1 1 d . . .
H31E H 0.3584 0.6865 0.3243 0.079 Uiso 1 1 d R . .
H31F H 0.4221 0.6527 0.2840 0.079 Uiso 1 1 d R . .
C32B C 0.5340(9) 0.6745(2) 0.4354(8) 0.070(2) Uani 1 1 d . . .
H32E H 0.6215 0.6633 0.4199 0.084 Uiso 1 1 d R . .
H32F H 0.4842 0.6633 0.5026 0.084 Uiso 1 1 d R . .
C33B C 0.5701(8) 0.7086(2) 0.4769(6) 0.062(2) Uani 1 1 d . . .
H33E H 0.4840 0.7207 0.4888 0.074 Uiso 1 1 d R . .
H33F H 0.6260 0.7087 0.5569 0.074 Uiso 1 1 d R . .
C34B C 0.6509(8) 0.72572(19) 0.3708(6) 0.055(2) Uani 1 1 d . . .
H34E H 0.6709 0.7480 0.3938 0.066 Uiso 1 1 d R . .
H34F H 0.7385 0.7141 0.3613 0.066 Uiso 1 1 d R . .
O5B O 0.4177(4) 0.94539(7) 0.9432(4) 0.109(2) Uani 1 1 d G . .
O6B O 0.2840(4) 0.87913(10) 1.0047(4) 0.096(2) Uani 1 1 d G . .
N1B N 0.2914(4) 0.88447(9) 0.7939(4) 0.178(6) Uani 1 1 d G . .
C35B C 0.5899(3) 0.90322(9) 0.9483(3) 0.079(3) Uani 1 1 d G . .
C36B C 0.6869(4) 0.92540(12) 0.9990(3) 0.140(6) Uani 1 1 d G . .
H36B H 0.6495 0.9456 1.0308 0.168 Uiso 1 1 d R . .
C37B C 0.8136(4) 0.91915(15) 1.0204(4) 0.213(13) Uani 1 1 d G . .
H37B H 0.8814 0.9357 1.0453 0.255 Uiso 1 1 d R . .
C38B C 0.8654(3) 0.89418(16) 0.9929(5) 0.179(9) Uani 1 1 d G . .
H38B H 0.9625 0.8888 1.0149 0.214 Uiso 1 1 d R . .
C39B C 0.7926(4) 0.86540(14) 0.9395(5) 0.149(6) Uani 1 1 d G . .
H39B H 0.8301 0.8443 0.9188 0.178 Uiso 1 1 d R . .
C40B C 0.6372(4) 0.87317(10) 0.9117(4) 0.102(4) Uani 1 1 d G . .
H40B H 0.5657 0.8600 0.8685 0.122 Uiso 1 1 d R . .
C41B C 0.4483(4) 0.91683(7) 0.9305(3) 0.075(3) Uani 1 1 d G . .
C42B C 0.3364(3) 0.89200(8) 0.9120(3) 0.086(3) Uani 1 1 d G . .
C43B C 0.3712(4) 0.89343(12) 0.6741(3) 0.193(7) Uani 1 1 d G . .
H43E H 0.4025 0.9140 0.7093 0.231 Uiso 1 1 d R . .
H43F H 0.4523 0.8800 0.6577 0.231 Uiso 1 1 d R . .
C44B C 0.2776(5) 0.90363(16) 0.5820(4) 0.250(12) Uani 1 1 d G . .
H44E H 0.3418 0.9054 0.5114 0.301 Uiso 1 1 d R . .
H44F H 0.2237 0.9234 0.5883 0.301 Uiso 1 1 d R . .
C45B C 0.1731(6) 0.87217(17) 0.5629(5) 0.236(10) Uani 1 1 d G . .
H45E H 0.1022 0.8803 0.5020 0.283 Uiso 1 1 d R . .
H45F H 0.2242 0.8547 0.5234 0.283 Uiso 1 1 d R . .
C46B C 0.0906(5) 0.86850(15) 0.6918(5) 0.234(11) Uani 1 1 d G . .
H46E H 0.0345 0.8859 0.7263 0.281 Uiso 1 1 d R . .
H46F H 0.0298 0.8506 0.6670 0.281 Uiso 1 1 d R . .
C47B C 0.2009(5) 0.85503(12) 0.7547(5) 0.193(7) Uani 1 1 d G . .
H47E H 0.2557 0.8374 0.7208 0.232 Uiso 1 1 d R . .
H47F H 0.1523 0.8478 0.8304 0.232 Uiso 1 1 d 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
C2A O1A H1OA 109.5 . . ?
C16A O2A H2OA 109.5 . . ?
C29A O3A C1A 110.2(5) . . ?
C15A O4A C29A 109.5(5) . . ?
O3A C1A C15A 103.9(5) . . ?
O3A C1A C2A 107.4(5) . . ?
C15A C1A C2A 118.6(5) . . ?
O3A C1A H1A 112.1 . . ?
C15A C1A H1A 105.9 . . ?
C2A C1A H1A 109.0 . . ?
O1A C2A C3A 110.2(6) . . ?
O1A C2A C9A 103.4(6) . . ?
C3A C2A C9A 110.5(6) . . ?
O1A C2A C1A 107.4(5) . . ?
C3A C2A C1A 112.2(6) . . ?
C9A C2A C1A 112.9(5) . . ?
C4A C3A C8A 117.0(8) . . ?
C4A C3A C2A 121.9(7) . . ?
C8A C3A C2A 121.1(8) . . ?
C3A C4A C5A 121.7(9) . . ?
C3A C4A H4A 117.8 . . ?
C5A C4A H4A 120.5 . . ?
C6A C5A C4A 118.7(10) . . ?
C6A C5A H5A 121.3 . . ?
C4A C5A H5A 119.9 . . ?
C7A C6A C5A 120.4(10) . . ?
C7A C6A H6A 118.9 . . ?
C5A C6A H6A 120.6 . . ?
C6A C7A C8A 121.9(11) . . ?
C6A C7A H7A 117.5 . . ?
C8A C7A H7A 120.5 . . ?
C7A C8A C3A 120.3(10) . . ?
C7A C8A H8A 122.4 . . ?
C3A C8A H8A 117.2 . . ?
C10A C9A C14A 118.5(7) . . ?
C10A C9A C2A 125.4(6) . . ?
C14A C9A C2A 116.1(6) . . ?
C9A C10A C11A 120.7(7) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 120.8(8) . . ?
C12A C11A H11A 120.6 . . ?
C10A C11A H11A 118.6 . . ?
C11A C12A C13A 119.2(8) . . ?
C11A C12A H12A 122.1 . . ?
C13A C12A H12A 118.7 . . ?
C12A C13A C14A 120.6(7) . . ?
C12A C13A H13A 121.3 . . ?
C14A C13A H13A 118.1 . . ?
C13A C14A C9A 120.0(7) . . ?
C13A C14A H14A 122.1 . . ?
C9A C14A H14A 117.8 . . ?
O4A C15A C1A 103.9(5) . . ?
O4A C15A C16A 107.3(5) . . ?
C1A C15A C16A 117.3(6) . . ?
O4A C15A H15A 114.5 . . ?
C1A C15A H15A 107.2 . . ?
C16A C15A H15A 107.0 . . ?
O2A C16A C23A 109.7(5) . . ?
O2A C16A C15A 101.8(5) . . ?
C23A C16A C15A 113.2(6) . . ?
O2A C16A C17A 111.3(6) . . ?
C23A C16A C17A 110.0(6) . . ?
C15A C16A C17A 110.6(5) . . ?
C22A C17A C18A 119.0(8) . . ?
C22A C17A C16A 121.3(8) . . ?
C18A C17A C16A 119.6(7) . . ?
C17A C18A C19A 118.4(9) . . ?
C17A C18A H18A 118.3 . . ?
C19A C18A H18A 123.2 . . ?
C18A C19A C20A 118.3(10) . . ?
C18A C19A H19A 120.8 . . ?
C20A C19A H19A 120.9 . . ?
C21A C20A C19A 120.3(12) . . ?
C21A C20A H20A 121.5 . . ?
C19A C20A H20A 118.2 . . ?
C20A C21A C22A 121.3(13) . . ?
C20A C21A H21A 120.8 . . ?
C22A C21A H21A 117.9 . . ?
C21A C22A C17A 122.6(10) . . ?
C21A C22A H22A 119.9 . . ?
C17A C22A H22A 117.4 . . ?
C28A C23A C24A 117.8(7) . . ?
C28A C23A C16A 124.4(7) . . ?
C24A C23A C16A 117.7(7) . . ?
C25A C24A C23A 120.4(8) . . ?
C25A C24A H24A 121.0 . . ?
C23A C24A H24A 118.6 . . ?
C24A C25A C26A 120.6(9) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 119.3 . . ?
C27A C26A C25A 120.6(8) . . ?
C27A C26A H26A 119.4 . . ?
C25A C26A H26A 119.9 . . ?
C26A C27A C28A 118.7(8) . . ?
C26A C27A H27A 120.5 . . ?
C28A C27A H27A 120.7 . . ?
C23A C28A C27A 121.8(7) . . ?
C23A C28A H28A 119.4 . . ?
C27A C28A H28A 118.8 . . ?
O3A C29A O4A 104.9(5) . . ?
O3A C29A C30A 109.1(6) . . ?
O4A C29A C30A 107.4(5) . . ?
O3A C29A C34A 111.3(5) . . ?
O4A C29A C34A 110.4(5) . . ?
C30A C29A C34A 113.3(6) . . ?
C29A C30A C31A 111.5(6) . . ?
C29A C30A H30C 108.8 . . ?
C31A C30A H30C 110.9 . . ?
C29A C30A H30D 108.4 . . ?
C31A C30A H30D 107.8 . . ?
H30C C30A H30D 109.5 . . ?
C32A C31A C30A 111.6(6) . . ?
C32A C31A H31C 106.2 . . ?
C30A C31A H31C 106.9 . . ?
C32A C31A H31D 110.8 . . ?
C30A C31A H31D 111.6 . . ?
H31C C31A H31D 109.5 . . ?
C31A C32A C33A 111.5(6) . . ?
C31A C32A H32C 110.7 . . ?
C33A C32A H32C 110.6 . . ?
C31A C32A H32D 106.4 . . ?
C33A C32A H32D 107.9 . . ?
H32C C32A H32D 109.5 . . ?
C34A C33A C32A 111.4(6) . . ?
C34A C33A H33C 109.3 . . ?
C32A C33A H33C 110.4 . . ?
C34A C33A H33D 108.3 . . ?
C32A C33A H33D 107.9 . . ?
H33C C33A H33D 109.5 . . ?
C29A C34A C33A 112.0(6) . . ?
C29A C34A H34C 109.0 . . ?
C33A C34A H34C 107.8 . . ?
C29A C34A H34D 108.3 . . ?
C33A C34A H34D 110.2 . . ?
H34C C34A H34D 109.5 . . ?
C42A N1A C47A 123.0(10) . . ?
C42A N1A C43A 124.0(10) . . ?
C47A N1A C43A 113.0(9) . . ?
C36A C35A C40A 118.0(10) . . ?
C36A C35A C41A 119.3(9) . . ?
C40A C35A C41A 122.8(10) . . ?
C37A C36A C35A 123.5(12) . . ?
C37A C36A H36A 119.5 . . ?
C35A C36A H36A 116.9 . . ?
C38A C37A C36A 118.2(13) . . ?
C38A C37A H37A 122.3 . . ?
C36A C37A H37A 119.5 . . ?
C37A C38A C39A 121.8(15) . . ?
C37A C38A H38A 118.2 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C40A 119.6(12) . . ?
C38A C39A H39A 120.2 . . ?
C40A C39A H39A 120.2 . . ?
C39A C40A C35A 118.8(11) . . ?
C39A C40A H40A 121.8 . . ?
C35A C40A H40A 119.4 . . ?
O5A C41A C35A 124.2(11) . . ?
O5A C41A C42A 117.6(10) . . ?
C35A C41A C42A 117.8(9) . . ?
O6A C42A N1A 124.8(10) . . ?
O6A C42A C41A 118.0(9) . . ?
N1A C42A C41A 117.1(9) . . ?
C44A C43A N1A 113.9(10) . . ?
C44A C43A H43C 106.6 . . ?
N1A C43A H43C 109.0 . . ?
C44A C43A H43D 109.7 . . ?
N1A C43A H43D 108.1 . . ?
H43C C43A H43D 109.5 . . ?
C43A C44A C45A 109.7(11) . . ?
C43A C44A H44C 112.2 . . ?
C45A C44A H44C 113.0 . . ?
C43A C44A H44D 106.5 . . ?
C45A C44A H44D 105.5 . . ?
H44C C44A H44D 109.5 . . ?
C44A C45A C46A 109.3(11) . . ?
C44A C45A H45C 113.7 . . ?
C46A C45A H45C 113.1 . . ?
C44A C45A H45D 105.1 . . ?
C46A C45A H45D 105.6 . . ?
H45C C45A H45D 109.5 . . ?
C47A C46A C45A 112.0(13) . . ?
C47A C46A H46C 111.9 . . ?
C45A C46A H46C 109.1 . . ?
C47A C46A H46D 108.2 . . ?
C45A C46A H46D 105.9 . . ?
H46C C46A H46D 109.5 . . ?
C46A C47A N1A 111.9(12) . . ?
C46A C47A H47C 112.6 . . ?
N1A C47A H47C 108.3 . . ?
C46A C47A H47D 106.8 . . ?
N1A C47A H47D 107.7 . . ?
H47C C47A H47D 109.5 . . ?
C2B O1B H1OB 109.5 . . ?
C16B O2B H2OB 109.5 . . ?
C1B O3B C29B 110.5(4) . . ?
C15B O4B C29B 111.6(5) . . ?
O3B C1B C2B 108.6(5) . . ?
O3B C1B C15B 103.3(5) . . ?
C2B C1B C15B 114.8(5) . . ?
O3B C1B H1B 113.5 . . ?
C2B C1B H1B 106.6 . . ?
C15B C1B H1B 110.1 . . ?
O1B C2B C3B 107.6(6) . . ?
O1B C2B C9B 111.4(6) . . ?
C3B C2B C9B 111.0(6) . . ?
O1B C2B C1B 100.7(5) . . ?
C3B C2B C1B 112.6(6) . . ?
C9B C2B C1B 113.1(6) . . ?
C8B C3B C4B 116.9(7) . . ?
C8B C3B C2B 119.0(7) . . ?
C4B C3B C2B 124.0(7) . . ?
C5B C4B C3B 119.9(7) . . ?
C5B C4B H4B 121.2 . . ?
C3B C4B H4B 118.9 . . ?
C6B C5B C4B 121.5(8) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 118.7 . . ?
C5B C6B C7B 119.7(7) . . ?
C5B C6B H6B 121.0 . . ?
C7B C6B H6B 119.2 . . ?
C6B C7B C8B 119.0(8) . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B H7B 120.9 . . ?
C3B C8B C7B 122.9(8) . . ?
C3B C8B H8B 118.2 . . ?
C7B C8B H8B 118.9 . . ?
C14B C9B C10B 119.1(8) . . ?
C14B C9B C2B 122.5(7) . . ?
C10B C9B C2B 118.4(7) . . ?
C11B C10B C9B 119.7(9) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.3 . . ?
C12B C11B C10B 122.6(13) . . ?
C12B C11B H11B 118.6 . . ?
C10B C11B H11B 118.8 . . ?
C11B C12B C13B 117.8(14) . . ?
C11B C12B H12B 118.3 . . ?
C13B C12B H12B 123.9 . . ?
C12B C13B C14B 122.4(13) . . ?
C12B C13B H13B 119.1 . . ?
C14B C13B H13B 118.6 . . ?
C9B C14B C13B 118.3(10) . . ?
C9B C14B H14B 116.9 . . ?
C13B C14B H14B 124.8 . . ?
O4B C15B C16B 109.9(5) . . ?
O4B C15B C1B 103.3(5) . . ?
C16B C15B C1B 116.7(6) . . ?
O4B C15B H15B 112.3 . . ?
C16B C15B H15B 107.3 . . ?
C1B C15B H15B 107.3 . . ?
O2B C16B C23B 104.2(5) . . ?
O2B C16B C17B 108.6(6) . . ?
C23B C16B C17B 109.8(5) . . ?
O2B C16B C15B 109.1(5) . . ?
C23B C16B C15B 111.8(6) . . ?
C17B C16B C15B 112.9(5) . . ?
C22B C17B C18B 117.7(7) . . ?
C22B C17B C16B 121.8(7) . . ?
C18B C17B C16B 120.5(7) . . ?
C19B C18B C17B 119.9(8) . . ?
C19B C18B H18B 121.7 . . ?
C17B C18B H18B 118.4 . . ?
C20B C19B C18B 121.1(9) . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B H19B 119.4 . . ?
C19B C20B C21B 119.9(9) . . ?
C19B C20B H20B 118.9 . . ?
C21B C20B H20B 121.1 . . ?
C22B C21B C20B 119.0(10) . . ?
C22B C21B H21B 120.3 . . ?
C20B C21B H21B 120.7 . . ?
C21B C22B C17B 122.3(9) . . ?
C21B C22B H22B 119.9 . . ?
C17B C22B H22B 117.8 . . ?
C28B C23B C24B 118.2(6) . . ?
C28B C23B C16B 125.3(6) . . ?
C24B C23B C16B 116.4(7) . . ?
C25B C24B C23B 121.1(8) . . ?
C25B C24B H24B 120.5 . . ?
C23B C24B H24B 118.3 . . ?
C24B C25B C26B 120.6(8) . . ?
C24B C25B H25B 121.8 . . ?
C26B C25B H25B 117.6 . . ?
C25B C26B C27B 118.8(8) . . ?
C25B C26B H26B 120.2 . . ?
C27B C26B H26B 120.9 . . ?
C26B C27B C28B 120.6(8) . . ?
C26B C27B H27B 119.0 . . ?
C28B C27B H27B 120.2 . . ?
C23B C28B C27B 120.6(7) . . ?
C23B C28B H28B 118.1 . . ?
C27B C28B H28B 121.1 . . ?
O3B C29B O4B 105.9(5) . . ?
O3B C29B C34B 107.8(5) . . ?
O4B C29B C34B 109.6(5) . . ?
O3B C29B C30B 110.9(6) . . ?
O4B C29B C30B 111.5(5) . . ?
C34B C29B C30B 111.0(6) . . ?
C31B C30B C29B 112.2(6) . . ?
C31B C30B H30E 108.4 . . ?
C29B C30B H30E 109.9 . . ?
C31B C30B H30F 109.5 . . ?
C29B C30B H30F 107.3 . . ?
H30E C30B H30F 109.5 . . ?
C30B C31B C32B 110.4(7) . . ?
C30B C31B H31E 108.4 . . ?
C32B C31B H31E 108.6 . . ?
C30B C31B H31F 110.1 . . ?
C32B C31B H31F 109.7 . . ?
H31E C31B H31F 109.5 . . ?
C33B C32B C31B 110.5(7) . . ?
C33B C32B H32E 107.6 . . ?
C31B C32B H32E 108.6 . . ?
C33B C32B H32F 110.6 . . ?
C31B C32B H32F 110.0 . . ?
H32E C32B H32F 109.5 . . ?
C32B C33B C34B 110.0(6) . . ?
C32B C33B H33E 109.3 . . ?
C34B C33B H33E 107.3 . . ?
C32B C33B H33F 111.0 . . ?
C34B C33B H33F 109.7 . . ?
H33E C33B H33F 109.4 . . ?
C29B C34B C33B 112.0(6) . . ?
C29B C34B H34E 107.5 . . ?
C33B C34B H34E 111.3 . . ?
C29B C34B H34F 109.5 . . ?
C33B C34B H34F 107.2 . . ?
H34E C34B H34F 109.5 . . ?
C42B N1B C43B 122.8 . . ?
C42B N1B C47B 126.4 . . ?
C43B N1B C47B 105.5 . . ?
C40B C35B C36B 118.7 . . ?
C40B C35B C41B 128.1 . . ?
C36B C35B C41B 112.9 . . ?
C37B C36B C35B 123.8 . . ?
C37B C36B H36B 118.8 . . ?
C35B C36B H36B 116.8 . . ?
C38B C37B C36B 123.1 . . ?
C38B C37B H37B 113.7 . . ?
C36B C37B H37B 122.1 . . ?
C37B C38B C39B 126.9 . . ?
C37B C38B H38B 122.9 . . ?
C39B C38B H38B 109.6 . . ?
C38B C39B C40B 109.9 . . ?
C38B C39B H39B 129.6 . . ?
C40B C39B H39B 120.4 . . ?
C35B C40B C39B 117.3 . . ?
C35B C40B H40B 113.9 . . ?
C39B C40B H40B 128.9 . . ?
O5B C41B C35B 125.3 . . ?
O5B C41B C42B 120.5 . . ?
C35B C41B C42B 113.7 . . ?
O6B C42B N1B 119.9 . . ?
O6B C42B C41B 120.6 . . ?
N1B C42B C41B 119.5 . . ?
C44B C43B N1B 108.5 . . ?
C44B C43B H43E 100.3 . . ?
N1B C43B H43E 93.6 . . ?
C44B C43B H43F 124.4 . . ?
N1B C43B H43F 115.0 . . ?
H43E C43B H43F 109.5 . . ?
C43B C44B C45B 102.7 . . ?
C43B C44B H44E 98.0 . . ?
C45B C44B H44E 111.2 . . ?
C43B C44B H44F 123.7 . . ?
C45B C44B H44F 111.0 . . ?
H44E C44B H44F 109.5 . . ?
C46B C45B C44B 106.8 . . ?
C46B C45B H45E 103.3 . . ?
C44B C45B H45E 102.0 . . ?
C46B C45B H45F 123.6 . . ?
C44B C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C47B C46B C45B 92.8 . . ?
C47B C46B H46E 124.1 . . ?
C45B C46B H46E 122.3 . . ?
C47B C46B H46F 105.2 . . ?
C45B C46B H46F 99.0 . . ?
H46E C46B H46F 109.5 . . ?
C46B C47B N1B 102.8 . . ?
C46B C47B H47E 124.0 . . ?
N1B C47B H47E 112.9 . . ?
C46B C47B H47F 97.9 . . ?
N1B C47B H47F 108.0 . . ?
H47E C47B H47F 109.5 . . ?
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 C2A 1.458(8) . ?
O1A H1OA 0.8200 . ?
O2A C16A 1.432(7) . ?
O2A H2OA 0.8200 . ?
O3A C29A 1.435(7) . ?
O3A C1A 1.445(7) . ?
O4A C15A 1.403(7) . ?
O4A C29A 1.441(8) . ?
C1A C15A 1.532(9) . ?
C1A C2A 1.570(9) . ?
C1A H1A 0.9598 . ?
C2A C3A 1.505(10) . ?
C2A C9A 1.536(9) . ?
C3A C4A 1.370(10) . ?
C3A C8A 1.410(10) . ?
C4A C5A 1.381(11) . ?
C4A H4A 0.9600 . ?
C5A C6A 1.391(14) . ?
C5A H5A 0.9599 . ?
C6A C7A 1.314(15) . ?
C6A H6A 0.9600 . ?
C7A C8A 1.361(14) . ?
C7A H7A 0.9600 . ?
C8A H8A 0.9600 . ?
C9A C10A 1.379(9) . ?
C9A C14A 1.392(9) . ?
C10A C11A 1.408(10) . ?
C10A H10A 0.9600 . ?
C11A C12A 1.357(10) . ?
C11A H11A 0.9601 . ?
C12A C13A 1.384(11) . ?
C12A H12A 0.9599 . ?
C13A C14A 1.408(10) . ?
C13A H13A 0.9599 . ?
C14A H14A 0.9601 . ?
C15A C16A 1.556(9) . ?
C15A H15A 0.9602 . ?
C16A C23A 1.515(9) . ?
C16A C17A 1.561(10) . ?
C17A C22A 1.360(11) . ?
C17A C18A 1.370(10) . ?
C18A C19A 1.404(12) . ?
C18A H18A 0.9599 . ?
C19A C20A 1.443(16) . ?
C19A H19A 0.9601 . ?
C20A C21A 1.272(15) . ?
C20A H20A 0.9599 . ?
C21A C22A 1.346(13) . ?
C21A H21A 0.9601 . ?
C22A H22A 0.9600 . ?
C23A C28A 1.375(10) . ?
C23A C24A 1.412(10) . ?
C24A C25A 1.373(10) . ?
C24A H24A 0.9601 . ?
C25A C26A 1.381(12) . ?
C25A H25A 0.9599 . ?
C26A C27A 1.369(11) . ?
C26A H26A 0.9599 . ?
C27A C28A 1.408(10) . ?
C27A H27A 0.9597 . ?
C28A H28A 0.9603 . ?
C29A C30A 1.497(9) . ?
C29A C34A 1.507(9) . ?
C30A C31A 1.548(10) . ?
C30A H30C 0.9600 . ?
C30A H30D 0.9603 . ?
C31A C32A 1.500(10) . ?
C31A H31C 0.9601 . ?
C31A H31D 0.9600 . ?
C32A C33A 1.525(9) . ?
C32A H32C 0.9600 . ?
C32A H32D 0.9599 . ?
C33A C34A 1.528(9) . ?
C33A H33C 0.9603 . ?
C33A H33D 0.9599 . ?
C34A H34C 0.9600 . ?
C34A H34D 0.9601 . ?
O5A C41A 1.219(10) . ?
O6A C42A 1.209(10) . ?
N1A C42A 1.324(11) . ?
N1A C47A 1.445(13) . ?
N1A C43A 1.525(13) . ?
C35A C36A 1.381(12) . ?
C35A C40A 1.417(12) . ?
C35A C41A 1.439(13) . ?
C36A C37A 1.350(15) . ?
C36A H36A 0.9597 . ?
C37A C38A 1.385(17) . ?
C37A H37A 0.9600 . ?
C38A C39A 1.368(16) . ?
C38A H38A 0.9600 . ?
C39A C40A 1.411(14) . ?
C39A H39A 0.9603 . ?
C40A H40A 0.9598 . ?
C41A C42A 1.543(13) . ?
C43A C44A 1.388(14) . ?
C43A H43C 0.9601 . ?
C43A H43D 0.9599 . ?
C44A C45A 1.505(15) . ?
C44A H44C 0.9599 . ?
C44A H44D 0.9600 . ?
C45A C46A 1.547(18) . ?
C45A H45C 0.9601 . ?
C45A H45D 0.9600 . ?
C46A C47A 1.398(15) . ?
C46A H46C 0.9601 . ?
C46A H46D 0.9599 . ?
C47A H47C 0.9597 . ?
C47A H47D 0.9595 . ?
O1B C2B 1.449(7) . ?
O1B H1OB 0.8200 . ?
O2B C16B 1.433(8) . ?
O2B H2OB 0.8200 . ?
O3B C1B 1.418(7) . ?
O3B C29B 1.417(7) . ?
O4B C15B 1.426(7) . ?
O4B C29B 1.429(7) . ?
C1B C2B 1.557(9) . ?
C1B C15B 1.575(9) . ?
C1B H1B 0.9599 . ?
C2B C3B 1.521(10) . ?
C2B C9B 1.535(10) . ?
C3B C8B 1.371(10) . ?
C3B C4B 1.403(10) . ?
C4B C5B 1.394(10) . ?
C4B H4B 0.9599 . ?
C5B C6B 1.350(10) . ?
C5B H5B 0.9597 . ?
C6B C7B 1.377(11) . ?
C6B H6B 0.9600 . ?
C7B C8B 1.387(10) . ?
C7B H7B 0.9600 . ?
C8B H8B 0.9600 . ?
C9B C14B 1.378(10) . ?
C9B C10B 1.400(10) . ?
C10B C11B 1.371(13) . ?
C10B H10B 0.9601 . ?
C11B C12B 1.348(16) . ?
C11B H11B 0.9601 . ?
C12B C13B 1.366(16) . ?
C12B H12B 0.9599 . ?
C13B C14B 1.406(14) . ?
C13B H13B 0.9598 . ?
C14B H14B 0.9601 . ?
C15B C16B 1.557(8) . ?
C15B H15B 0.9599 . ?
C16B C23B 1.537(9) . ?
C16B C17B 1.525(9) . ?
C17B C22B 1.385(10) . ?
C17B C18B 1.398(9) . ?
C18B C19B 1.378(11) . ?
C18B H18B 0.9600 . ?
C19B C20B 1.370(12) . ?
C19B H19B 0.9597 . ?
C20B C21B 1.379(13) . ?
C20B H20B 0.9601 . ?
C21B C22B 1.374(12) . ?
C21B H21B 0.9600 . ?
C22B H22B 0.9597 . ?
C23B C28B 1.364(10) . ?
C23B C24B 1.404(9) . ?
C24B C25B 1.383(10) . ?
C24B H24B 0.9600 . ?
C25B C26B 1.366(11) . ?
C25B H25B 0.9599 . ?
C26B C27B 1.390(11) . ?
C26B H26B 0.9599 . ?
C27B C28B 1.402(10) . ?
C27B H27B 0.9600 . ?
C28B H28B 0.9600 . ?
C29B C34B 1.511(9) . ?
C29B C30B 1.517(9) . ?
C30B C31B 1.507(9) . ?
C30B H30E 0.9601 . ?
C30B H30F 0.9599 . ?
C31B C32B 1.518(10) . ?
C31B H31E 0.9602 . ?
C31B H31F 0.9597 . ?
C32B C33B 1.498(10) . ?
C32B H32E 0.9599 . ?
C32B H32F 0.9601 . ?
C33B C34B 1.517(9) . ?
C33B H33E 0.9602 . ?
C33B H33F 0.9599 . ?
C34B H34E 0.9598 . ?
C34B H34F 0.9600 . ?
O5B C41B 1.2129 . ?
O6B C42B 1.2058 . ?
N1B C42B 1.3065 . ?
N1B C43B 1.5045 . ?
N1B C47B 1.5238 . ?
C35B C40B 1.3659 . ?
C35B C36B 1.3785 . ?
C35B C41B 1.4510 . ?
C36B C37B 1.2338 . ?
C36B H36B 0.9601 . ?
C37B C38B 1.1713 . ?
C37B H37B 0.9600 . ?
C38B C39B 1.4615 . ?
C38B H38B 0.9601 . ?
C39B C40B 1.5167 . ?
C39B H39B 0.9601 . ?
C40B H40B 0.9601 . ?
C41B C42B 1.4731 . ?
C43B C44B 1.3388 . ?
C43B H43E 0.9598 . ?
C43B H43F 0.9601 . ?
C44B C45B 1.6295 . ?
C44B H44E 0.9599 . ?
C44B H44F 0.9602 . ?
C45B C46B 1.5606 . ?
C45B H45E 0.9599 . ?
C45B H45F 0.9601 . ?
C46B C47B 1.3255 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9602 . ?
C47B H47E 0.9598 . ?
C47B H47F 0.9599 . ?
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 H1OA O2A 0.82 1.82 2.633(7) 173.9 .
O2A H2OA O6A 0.82 1.95 2.686(7) 149.9 2_746
O1B H1OB O6B 0.82 1.98 2.709(16) 146.9 1_554
O2B H2OB O1B 0.82 1.84 2.644(6) 167.5 .
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
C29A O3A C1A C15A -8.7(6) . . . . ?
C29A O3A C1A C2A -135.1(5) . . . . ?
O3A C1A C2A O1A 179.4(5) . . . . ?
C15A C1A C2A O1A 62.2(8) . . . . ?
O3A C1A C2A C3A 58.2(7) . . . . ?
C15A C1A C2A C3A -58.9(8) . . . . ?
O3A C1A C2A C9A -67.3(7) . . . . ?
C15A C1A C2A C9A 175.5(6) . . . . ?
O1A C2A C3A C4A 159.1(6) . . . . ?
C9A C2A C3A C4A 45.6(9) . . . . ?
C1A C2A C3A C4A -81.3(8) . . . . ?
O1A C2A C3A C8A -22.0(9) . . . . ?
C9A C2A C3A C8A -135.6(7) . . . . ?
C1A C2A C3A C8A 97.6(7) . . . . ?
C8A C3A C4A C5A -2.0(11) . . . . ?
C2A C3A C4A C5A 177.0(7) . . . . ?
C3A C4A C5A C6A 0.7(12) . . . . ?
C4A C5A C6A C7A 0.7(15) . . . . ?
C5A C6A C7A C8A -0.8(17) . . . . ?
C6A C7A C8A C3A -0.5(15) . . . . ?
C4A C3A C8A C7A 1.9(11) . . . . ?
C2A C3A C8A C7A -177.1(8) . . . . ?
O1A C2A C9A C10A 120.9(8) . . . . ?
C3A C2A C9A C10A -121.2(8) . . . . ?
C1A C2A C9A C10A 5.3(10) . . . . ?
O1A C2A C9A C14A -58.9(8) . . . . ?
C3A C2A C9A C14A 58.9(8) . . . . ?
C1A C2A C9A C14A -174.6(6) . . . . ?
C14A C9A C10A C11A 1.6(12) . . . . ?
C2A C9A C10A C11A -178.2(7) . . . . ?
C9A C10A C11A C12A 0.5(13) . . . . ?
C10A C11A C12A C13A -1.3(12) . . . . ?
C11A C12A C13A C14A 0.1(12) . . . . ?
C12A C13A C14A C9A 2.1(12) . . . . ?
C10A C9A C14A C13A -2.9(11) . . . . ?
C2A C9A C14A C13A 177.0(7) . . . . ?
C29A O4A C15A C1A -28.6(6) . . . . ?
C29A O4A C15A C16A -153.4(5) . . . . ?
O3A C1A C15A O4A 22.3(6) . . . . ?
C2A C1A C15A O4A 141.3(6) . . . . ?
O3A C1A C15A C16A 140.5(5) . . . . ?
C2A C1A C15A C16A -100.5(7) . . . . ?
O4A C15A C16A O2A 174.5(5) . . . . ?
C1A C15A C16A O2A 58.2(7) . . . . ?
O4A C15A C16A C23A -67.8(7) . . . . ?
C1A C15A C16A C23A 175.9(5) . . . . ?
O4A C15A C16A C17A 56.1(7) . . . . ?
C1A C15A C16A C17A -60.2(7) . . . . ?
O2A C16A C17A C22A -7.6(9) . . . . ?
C23A C16A C17A C22A -129.4(8) . . . . ?
C15A C16A C17A C22A 104.8(8) . . . . ?
O2A C16A C17A C18A 171.1(6) . . . . ?
C23A C16A C17A C18A 49.3(9) . . . . ?
C15A C16A C17A C18A -76.5(8) . . . . ?
C22A C17A C18A C19A -3.6(11) . . . . ?
C16A C17A C18A C19A 177.6(7) . . . . ?
C17A C18A C19A C20A 2.5(12) . . . . ?
C18A C19A C20A C21A -0.4(16) . . . . ?
C19A C20A C21A C22A -0.6(18) . . . . ?
C20A C21A C22A C17A -0.6(16) . . . . ?
C18A C17A C22A C21A 2.8(12) . . . . ?
C16A C17A C22A C21A -178.5(8) . . . . ?
O2A C16A C23A C28A 122.2(7) . . . . ?
C15A C16A C23A C28A 9.2(9) . . . . ?
C17A C16A C23A C28A -115.0(7) . . . . ?
O2A C16A C23A C24A -55.0(8) . . . . ?
C15A C16A C23A C24A -168.0(6) . . . . ?
C17A C16A C23A C24A 67.8(8) . . . . ?
C28A C23A C24A C25A 0.5(10) . . . . ?
C16A C23A C24A C25A 177.8(7) . . . . ?
C23A C24A C25A C26A -0.3(12) . . . . ?
C24A C25A C26A C27A 0.0(12) . . . . ?
C25A C26A C27A C28A 0.2(11) . . . . ?
C24A C23A C28A C27A -0.3(10) . . . . ?
C16A C23A C28A C27A -177.4(6) . . . . ?
C26A C27A C28A C23A -0.1(11) . . . . ?
C1A O3A C29A O4A -7.9(6) . . . . ?
C1A O3A C29A C30A -122.8(6) . . . . ?
C1A O3A C29A C34A 111.5(6) . . . . ?
C15A O4A C29A O3A 23.5(6) . . . . ?
C15A O4A C29A C30A 139.5(6) . . . . ?
C15A O4A C29A C34A -96.5(6) . . . . ?
O3A C29A C30A C31A -176.7(6) . . . . ?
O4A C29A C30A C31A 70.1(7) . . . . ?
C34A C29A C30A C31A -52.2(8) . . . . ?
C29A C30A C31A C32A 53.6(9) . . . . ?
C30A C31A C32A C33A -55.1(9) . . . . ?
C31A C32A C33A C34A 54.9(9) . . . . ?
O3A C29A C34A C33A 175.7(5) . . . . ?
O4A C29A C34A C33A -68.2(7) . . . . ?
C30A C29A C34A C33A 52.4(8) . . . . ?
C32A C33A C34A C29A -52.8(8) . . . . ?
C40A C35A C36A C37A 1.0(15) . . . . ?
C41A C35A C36A C37A -177.5(10) . . . . ?
C35A C36A C37A C38A -3.1(18) . . . . ?
C36A C37A C38A C39A 3(2) . . . . ?
C37A C38A C39A C40A -1(2) . . . . ?
C38A C39A C40A C35A -1.7(16) . . . . ?
C36A C35A C40A C39A 1.5(13) . . . . ?
C41A C35A C40A C39A 179.8(9) . . . . ?
C36A C35A C41A O5A 11.6(14) . . . . ?
C40A C35A C41A O5A -166.7(9) . . . . ?
C36A C35A C41A C42A -159.9(9) . . . . ?
C40A C35A C41A C42A 21.7(13) . . . . ?
C47A N1A C42A O6A 0.3(16) . . . . ?
C43A N1A C42A O6A 178.5(10) . . . . ?
C47A N1A C42A C41A 175.9(11) . . . . ?
C43A N1A C42A C41A -5.9(14) . . . . ?
O5A C41A C42A O6A -91.0(11) . . . . ?
C35A C41A C42A O6A 81.1(11) . . . . ?
O5A C41A C42A N1A 93.0(11) . . . . ?
C35A C41A C42A N1A -94.9(10) . . . . ?
C42A N1A C43A C44A -126.6(13) . . . . ?
C47A N1A C43A C44A 51.8(15) . . . . ?
N1A C43A C44A C45A -54.3(16) . . . . ?
C43A C44A C45A C46A 56.3(17) . . . . ?
C44A C45A C46A C47A -57.4(17) . . . . ?
C45A C46A C47A N1A 54.6(17) . . . . ?
C42A N1A C47A C46A 127.9(13) . . . . ?
C43A N1A C47A C46A -50.5(16) . . . . ?
C29B O3B C1B C2B -146.3(5) . . . . ?
C29B O3B C1B C15B -24.0(7) . . . . ?
O3B C1B C2B O1B 176.0(5) . . . . ?
C15B C1B C2B O1B 61.0(7) . . . . ?
O3B C1B C2B C3B -69.6(7) . . . . ?
C15B C1B C2B C3B 175.3(6) . . . . ?
O3B C1B C2B C9B 57.2(7) . . . . ?
C15B C1B C2B C9B -57.9(7) . . . . ?
O1B C2B C3B C8B -54.6(8) . . . . ?
C9B C2B C3B C8B 67.4(8) . . . . ?
C1B C2B C3B C8B -164.7(6) . . . . ?
O1B C2B C3B C4B 126.8(7) . . . . ?
C9B C2B C3B C4B -111.1(8) . . . . ?
C1B C2B C3B C4B 16.8(9) . . . . ?
C8B C3B C4B C5B 0.7(11) . . . . ?
C2B C3B C4B C5B 179.3(7) . . . . ?
C3B C4B C5B C6B 1.0(12) . . . . ?
C4B C5B C6B C7B -1.8(12) . . . . ?
C5B C6B C7B C8B 0.8(12) . . . . ?
C4B C3B C8B C7B -1.7(11) . . . . ?
C2B C3B C8B C7B 179.7(7) . . . . ?
C6B C7B C8B C3B 1.0(12) . . . . ?
O1B C2B C9B C14B -8.8(9) . . . . ?
C3B C2B C9B C14B -128.6(7) . . . . ?
C1B C2B C9B C14B 103.7(7) . . . . ?
O1B C2B C9B C10B 171.1(6) . . . . ?
C3B C2B C9B C10B 51.3(8) . . . . ?
C1B C2B C9B C10B -76.4(8) . . . . ?
C14B C9B C10B C11B -0.5(11) . . . . ?
C2B C9B C10B C11B 179.6(7) . . . . ?
C9B C10B C11B C12B -1.8(15) . . . . ?
C10B C11B C12B C13B 4.6(18) . . . . ?
C11B C12B C13B C14B -5.5(18) . . . . ?
C10B C9B C14B C13B -0.3(11) . . . . ?
C2B C9B C14B C13B 179.6(7) . . . . ?
C12B C13B C14B C9B 3.4(15) . . . . ?
C29B O4B C15B C16B -131.2(5) . . . . ?
C29B O4B C15B C1B -6.0(6) . . . . ?
O3B C1B C15B O4B 17.7(6) . . . . ?
C2B C1B C15B O4B 135.9(6) . . . . ?
O3B C1B C15B C16B 138.5(6) . . . . ?
C2B C1B C15B C16B -103.4(7) . . . . ?
O4B C15B C16B O2B 179.3(5) . . . . ?
C1B C15B C16B O2B 62.1(7) . . . . ?
O4B C15B C16B C23B -65.9(7) . . . . ?
C1B C15B C16B C23B 176.9(6) . . . . ?
O4B C15B C16B C17B 58.4(7) . . . . ?
C1B C15B C16B C17B -58.8(8) . . . . ?
O2B C16B C17B C22B -25.7(8) . . . . ?
C23B C16B C17B C22B -139.0(6) . . . . ?
C15B C16B C17B C22B 95.5(7) . . . . ?
O2B C16B C17B C18B 157.1(6) . . . . ?
C23B C16B C17B C18B 43.7(8) . . . . ?
C15B C16B C17B C18B -81.8(7) . . . . ?
C22B C17B C18B C19B -0.3(9) . . . . ?
C16B C17B C18B C19B 177.1(6) . . . . ?
C17B C18B C19B C20B 1.9(11) . . . . ?
C18B C19B C20B C21B -2.3(12) . . . . ?
C19B C20B C21B C22B 1.0(13) . . . . ?
C20B C21B C22B C17B 0.7(12) . . . . ?
C18B C17B C22B C21B -1.0(10) . . . . ?
C16B C17B C22B C21B -178.3(7) . . . . ?
O2B C16B C23B C28B 123.2(8) . . . . ?
C17B C16B C23B C28B -120.7(8) . . . . ?
C15B C16B C23B C28B 5.4(10) . . . . ?
O2B C16B C23B C24B -55.7(8) . . . . ?
C17B C16B C23B C24B 60.5(8) . . . . ?
C15B C16B C23B C24B -173.5(6) . . . . ?
C28B C23B C24B C25B 0.9(12) . . . . ?
C16B C23B C24B C25B 179.8(7) . . . . ?
C23B C24B C25B C26B -2.0(14) . . . . ?
C24B C25B C26B C27B 2.3(14) . . . . ?
C25B C26B C27B C28B -1.6(13) . . . . ?
C24B C23B C28B C27B -0.1(12) . . . . ?
C16B C23B C28B C27B -179.0(7) . . . . ?
C26B C27B C28B C23B 0.5(13) . . . . ?
C1B O3B C29B O4B 20.9(7) . . . . ?
C1B O3B C29B C34B 138.1(5) . . . . ?
C1B O3B C29B C30B -100.2(6) . . . . ?
C15B O4B C29B O3B -8.2(7) . . . . ?
C15B O4B C29B C34B -124.1(6) . . . . ?
C15B O4B C29B C30B 112.6(6) . . . . ?
O3B C29B C30B C31B -67.1(7) . . . . ?
O4B C29B C30B C31B 175.1(6) . . . . ?
C34B C29B C30B C31B 52.6(8) . . . . ?
C29B C30B C31B C32B -55.2(8) . . . . ?
C30B C31B C32B C33B 58.4(8) . . . . ?
C31B C32B C33B C34B -58.9(8) . . . . ?
O3B C29B C34B C33B 68.4(7) . . . . ?
O4B C29B C34B C33B -176.9(6) . . . . ?
C30B C29B C34B C33B -53.3(8) . . . . ?
C32B C33B C34B C29B 56.8(8) . . . . ?
C40B C35B C36B C37B -4.3 . . . . ?
C41B C35B C36B C37B -179.0 . . . . ?
C35B C36B C37B C38B 4.3 . . . . ?
C36B C37B C38B C39B -5.1 . . . . ?
C37B C38B C39B C40B 5.2 . . . . ?
C36B C35B C40B C39B 4.7 . . . . ?
C41B C35B C40B C39B 178.5 . . . . ?
C38B C39B C40B C35B -4.8 . . . . ?
C40B C35B C41B O5B -166.0 . . . . ?
C36B C35B C41B O5B 8.1 . . . . ?
C40B C35B C41B C42B 21.9 . . . . ?
C36B C35B C41B C42B -163.9 . . . . ?
C43B N1B C42B O6B -165.9 . . . . ?
C47B N1B C42B O6B -15.2 . . . . ?
C43B N1B C42B C41B 15.6 . . . . ?
C47B N1B C42B C41B 166.4 . . . . ?
O5B C41B C42B O6B -88.0 . . . . ?
C35B C41B C42B O6B 84.5 . . . . ?
O5B C41B C42B N1B 90.4 . . . . ?
C35B C41B C42B N1B -97.1 . . . . ?
C42B N1B C43B C44B -138.3 . . . . ?
C47B N1B C43B C44B 65.8 . . . . ?
N1B C43B C44B C45B -58.8 . . . . ?
C43B C44B C45B C46B 67.6 . . . . ?
C44B C45B C46B C47B -77.7 . . . . ?
C45B C46B C47B N1B 80.9 . . . . ?
C42B N1B C47B C46B 124.7 . . . . ?
C43B N1B C47B C46B -80.5 . . . . ?
