#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201791.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_7201791
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         '(C34H34O4), (C13H15NO2)'
_chemical_formula_sum            'C47 H49 N O6'
_chemical_formula_weight         723.87
_chemical_name_systematic
;
?
;
_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                 91.8046(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.42040(10)
_cell_length_b                   41.0982(6)
_cell_length_c                   10.1701(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3935.52(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11991
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.816
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                2889
_reflns_number_total             6620
_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               7201791
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 0.9678(6) 0.56215(16) 0.6275(5) 0.0761(19) Uani 1 1 d . . .
H1OA H 1.0193 0.5535 0.6839 0.114 Uiso 1 1 calc R . .
O2A O 1.1306(6) 0.53737(15) 0.8179(6) 0.0703(17) Uani 1 1 d . . .
H2OA H 1.1987 0.5249 0.8179 0.105 Uiso 1 1 calc R . .
O3A O 0.8475(6) 0.61532(14) 0.8937(5) 0.0554(15) Uani 1 1 d . . .
O4A O 1.0527(6) 0.60638(15) 1.0142(5) 0.0595(16) Uani 1 1 d . . .
C1A C 0.9152(8) 0.5876(2) 0.8375(8) 0.051(2) Uani 1 1 d . . .
H1A H 0.8667 0.5678 0.8658 0.061 Uiso 1 1 calc R . .
C2A C 0.9000(9) 0.5904(2) 0.6827(8) 0.055(2) Uani 1 1 d . . .
C3A C 0.9640(7) 0.62140(14) 0.6316(5) 0.050(2) Uani 1 1 d G . .
C4A C 0.8891(6) 0.65045(18) 0.6388(5) 0.063(3) Uani 1 1 d G . .
H4A H 0.7982 0.6506 0.6720 0.076 Uiso 1 1 calc R . .
C5A C 0.9499(10) 0.67925(14) 0.5963(7) 0.090(4) Uani 1 1 d G . .
H5A H 0.8998 0.6987 0.6011 0.108 Uiso 1 1 calc R . .
C6A C 1.0857(10) 0.6790(2) 0.5466(6) 0.104(4) Uani 1 1 d G . .
H6A H 1.1264 0.6983 0.5182 0.125 Uiso 1 1 calc R . .
C7A C 1.1606(6) 0.6499(3) 0.5394(6) 0.095(4) Uani 1 1 d G . .
H7A H 1.2515 0.6498 0.5062 0.114 Uiso 1 1 calc R . .
C8A C 1.0997(6) 0.6211(2) 0.5819(6) 0.084(3) Uani 1 1 d G . .
H8A H 1.1499 0.6017 0.5770 0.101 Uiso 1 1 calc R . .
C9A C 0.7412(5) 0.58756(15) 0.6334(6) 0.053(2) Uani 1 1 d G . .
C10A C 0.6272(7) 0.58474(16) 0.7162(4) 0.067(3) Uani 1 1 d G . .
H10A H 0.6424 0.5855 0.8069 0.080 Uiso 1 1 calc R . .
C11A C 0.4904(5) 0.58082(18) 0.6633(7) 0.076(3) Uani 1 1 d G . .
H11A H 0.4141 0.5789 0.7186 0.091 Uiso 1 1 calc R . .
C12A C 0.4676(5) 0.57972(18) 0.5276(7) 0.082(3) Uani 1 1 d G . .
H12A H 0.3761 0.5771 0.4922 0.098 Uiso 1 1 calc R . .
C13A C 0.5817(7) 0.58254(18) 0.4449(5) 0.078(3) Uani 1 1 d G . .
H13A H 0.5664 0.5818 0.3541 0.094 Uiso 1 1 calc R . .
C14A C 0.7185(6) 0.58646(16) 0.4978(5) 0.072(3) Uani 1 1 d G . .
H14A H 0.7947 0.5884 0.4424 0.086 Uiso 1 1 calc R . .
C15A C 1.0667(8) 0.5879(2) 0.8982(8) 0.051(2) Uani 1 1 d . . .
H15A H 1.1307 0.5990 0.8389 0.061 Uiso 1 1 calc R . .
C16A C 1.1306(9) 0.5547(2) 0.9389(9) 0.057(2) Uani 1 1 d . . .
C17A C 1.0410(7) 0.53667(19) 1.0412(8) 0.070(3) Uani 1 1 d G . .
C18A C 1.0409(8) 0.54751(18) 1.1706(9) 0.085(3) Uani 1 1 d G . .
H18A H 1.0978 0.5650 1.1967 0.102 Uiso 1 1 calc R . .
C19A C 0.9556(10) 0.5322(3) 1.2611(7) 0.139(6) Uani 1 1 d G . .
H19A H 0.9555 0.5395 1.3477 0.167 Uiso 1 1 calc R . .
C20A C 0.8704(8) 0.5061(3) 1.2221(12) 0.147(8) Uani 1 1 d G . .
H20A H 0.8134 0.4959 1.2827 0.176 Uiso 1 1 calc R . .
C21A C 0.8706(7) 0.49529(18) 1.0927(13) 0.135(6) Uani 1 1 d G . .
H21A H 0.8136 0.4778 1.0666 0.162 Uiso 1 1 calc R . .
C22A C 0.9559(9) 0.5106(2) 1.0022(8) 0.095(4) Uani 1 1 d G . .
H22A H 0.9586 0.5027 0.9153 0.114 Uiso 1 1 d R . .
C23A C 1.2867(4) 0.55764(16) 0.9913(5) 0.052(2) Uani 1 1 d G . .
C24A C 1.3619(7) 0.52875(13) 1.0079(7) 0.086(3) Uani 1 1 d G . .
H24A H 1.3171 0.5089 0.9916 0.103 Uiso 1 1 calc R . .
C25A C 1.5041(7) 0.52950(17) 1.0487(7) 0.096(4) Uani 1 1 d G . .
H25A H 1.5544 0.5102 1.0598 0.115 Uiso 1 1 calc R . .
C26A C 1.5711(5) 0.5591(2) 1.0730(6) 0.076(3) Uani 1 1 d G . .
H26A H 1.6662 0.5596 1.1004 0.091 Uiso 1 1 calc R . .
C27A C 1.4959(7) 0.58801(16) 1.0565(6) 0.072(3) Uani 1 1 d G . .
H27A H 1.5407 0.6078 1.0727 0.087 Uiso 1 1 calc R . .
C28A C 1.3537(6) 0.58727(13) 1.0156(6) 0.064(3) Uani 1 1 d G . .
H28A H 1.3034 0.6066 1.0045 0.076 Uiso 1 1 calc R . .
C29A C 0.9406(9) 0.6292(2) 0.9948(7) 0.048(2) Uani 1 1 d . . .
C30A C 0.8579(9) 0.6316(2) 1.1201(8) 0.064(3) Uani 1 1 d . . .
H30C H 0.8308 0.6100 1.1479 0.076 Uiso 1 1 calc R . .
H30D H 0.7719 0.6441 1.1031 0.076 Uiso 1 1 calc R . .
C31A C 0.9481(10) 0.6482(3) 1.2312(8) 0.072(3) Uani 1 1 d . . .
H31C H 0.8910 0.6507 1.3083 0.086 Uiso 1 1 calc R . .
H31D H 1.0284 0.6344 1.2551 0.086 Uiso 1 1 calc R . .
C32A C 1.0001(10) 0.6805(2) 1.1891(10) 0.076(3) Uani 1 1 d . . .
H32C H 1.0602 0.6898 1.2586 0.091 Uiso 1 1 calc R . .
H32D H 0.9199 0.6949 1.1736 0.091 Uiso 1 1 calc R . .
C33A C 1.0838(9) 0.6775(2) 1.0640(9) 0.067(3) Uani 1 1 d . . .
H33C H 1.1135 0.6990 1.0369 0.080 Uiso 1 1 calc R . .
H33D H 1.1686 0.6647 1.0824 0.080 Uiso 1 1 calc R . .
C34A C 0.9983(9) 0.6617(2) 0.9518(8) 0.056(2) Uani 1 1 d . . .
H34C H 0.9203 0.6758 0.9247 0.067 Uiso 1 1 calc R . .
H34D H 1.0584 0.6586 0.8771 0.067 Uiso 1 1 calc R . .
O5A O 0.9281(17) 0.9293(4) 0.4884(14) 0.132(10) Uiso 0.55(3) 1 d PD . .
O6A O 0.7826(9) 0.9760(2) 0.2284(9) 0.125(3) Uiso 1 1 d D . .
N1A N 0.7874(14) 0.9726(3) 0.4524(13) 0.162(5) Uiso 1 1 d D . .
C35A C 1.0813(11) 0.9498(4) 0.3251(10) 0.117(4) Uani 1 1 d GD . .
C36A C 1.1677(18) 0.9273(2) 0.2645(11) 0.146(6) Uani 1 1 d G . .
H36A H 1.1323 0.9068 0.2422 0.175 Uiso 1 1 calc R . .
C37A C 1.3071(16) 0.9353(4) 0.2374(10) 0.226(13) Uani 1 1 d G . .
H37A H 1.3649 0.9202 0.1969 0.271 Uiso 1 1 calc R . .
C38A C 1.3601(11) 0.9659(5) 0.2707(12) 0.179(9) Uani 1 1 d G . .
H38A H 1.4533 0.9712 0.2526 0.214 Uiso 1 1 calc R . .
C39A C 1.2736(17) 0.9884(3) 0.3313(12) 0.159(8) Uani 1 1 d G . .
H39A H 1.3091 1.0089 0.3536 0.191 Uiso 1 1 calc R . .
C40A C 1.1343(15) 0.9804(3) 0.3584(9) 0.141(6) Uani 1 1 d G . .
H40A H 1.0764 0.9955 0.3989 0.170 Uiso 1 1 calc R . .
C41A C 0.9361(13) 0.9392(4) 0.3532(14) 0.130(5) Uiso 1 1 d D . .
H41A H 0.9103 0.9208 0.2961 0.156 Uiso 1 1 calc R . .
C42A C 0.8279(14) 0.9655(3) 0.3347(12) 0.123(4) Uiso 1 1 d D . .
C43A C 0.868(2) 0.9554(4) 0.5579(16) 0.193(8) Uiso 1 1 d D . .
H43A H 0.9415 0.9695 0.5976 0.232 Uiso 1 1 calc R . .
C44A C 0.771(2) 0.9433(5) 0.658(2) 0.210(8) Uiso 1 1 d D . .
H44C H 0.8242 0.9332 0.7308 0.251 Uiso 1 1 calc R . .
H44D H 0.7053 0.9274 0.6206 0.251 Uiso 1 1 calc R . .
C45A C 0.692(2) 0.9730(5) 0.7047(19) 0.205(8) Uiso 1 1 d D . .
H45C H 0.7596 0.9888 0.7398 0.246 Uiso 1 1 calc R . .
H45D H 0.6298 0.9668 0.7746 0.246 Uiso 1 1 calc R . .
C46A C 0.6046(19) 0.9883(5) 0.5923(17) 0.188(7) Uiso 1 1 d D . .
H46C H 0.5369 0.9725 0.5574 0.225 Uiso 1 1 calc R . .
H46D H 0.5516 1.0066 0.6256 0.225 Uiso 1 1 calc R . .
C47A C 0.696(2) 0.9997(4) 0.4844(19) 0.205(8) Uiso 1 1 d D . .
H47C H 0.6385 1.0060 0.4081 0.246 Uiso 1 1 calc R . .
H47D H 0.7528 1.0182 0.5132 0.246 Uiso 1 1 calc R . .
O1B O 0.3729(6) 0.81556(15) 0.0740(6) 0.0704(18) Uani 1 1 d . . .
H1OB H 0.3223 0.8317 0.0805 0.106 Uiso 1 1 calc R . .
O2B O 0.5197(6) 0.78866(15) -0.1129(5) 0.0668(17) Uani 1 1 d . . .
H2OB H 0.4533 0.7939 -0.0671 0.100 Uiso 1 1 calc R . .
O3B O 0.4567(6) 0.74533(14) 0.2716(5) 0.0577(15) Uani 1 1 d . . .
O4B O 0.6596(5) 0.73897(13) 0.1615(5) 0.0512(14) Uani 1 1 d . . .
C1B C 0.4398(8) 0.7644(2) 0.1584(8) 0.048(2) Uani 1 1 d . . .
H1B H 0.3727 0.7538 0.0968 0.058 Uiso 1 1 calc R . .
C2B C 0.3786(9) 0.7980(2) 0.1994(8) 0.058(2) Uani 1 1 d . . .
C3B C 0.2244(5) 0.79558(16) 0.2490(6) 0.056(2) Uani 1 1 d G . .
C4B C 0.1605(6) 0.76653(13) 0.2845(6) 0.068(3) Uani 1 1 d G . .
H4B H 0.2109 0.7471 0.2808 0.082 Uiso 1 1 calc R . .
C5B C 0.0211(6) 0.76650(16) 0.3256(7) 0.076(3) Uani 1 1 d G . .
H5B H -0.0216 0.7471 0.3494 0.091 Uiso 1 1 calc R . .
C6B C -0.0543(5) 0.7955(2) 0.3312(6) 0.085(3) Uani 1 1 d G . .
H6B H -0.1475 0.7955 0.3587 0.102 Uiso 1 1 calc R . .
C7B C 0.0096(7) 0.82456(16) 0.2957(7) 0.086(3) Uani 1 1 d G . .
H7B H -0.0408 0.8440 0.2994 0.104 Uiso 1 1 calc R . .
C8B C 0.1490(7) 0.82459(13) 0.2546(7) 0.081(3) Uani 1 1 d G . .
H8B H 0.1917 0.8440 0.2308 0.098 Uiso 1 1 calc R . .
C9B C 0.4715(7) 0.81628(17) 0.2994(7) 0.066(3) Uani 1 1 d G . .
C10B C 0.4750(9) 0.80596(17) 0.4296(9) 0.093(4) Uani 1 1 d G . .
H10B H 0.4189 0.7886 0.4547 0.111 Uiso 1 1 calc R . .
C11B C 0.5623(11) 0.8217(3) 0.5222(7) 0.119(5) Uani 1 1 d G . .
H11B H 0.5647 0.8147 0.6094 0.143 Uiso 1 1 calc R . .
C12B C 0.6462(8) 0.8477(3) 0.4847(11) 0.154(8) Uani 1 1 d G . .
H12B H 0.7046 0.8582 0.5466 0.184 Uiso 1 1 calc R . .
C13B C 0.6427(8) 0.85799(18) 0.3544(12) 0.148(7) Uani 1 1 d G . .
H13B H 0.6988 0.8754 0.3293 0.177 Uiso 1 1 calc R . .
C14B C 0.5553(9) 0.84229(19) 0.2618(8) 0.100(4) Uani 1 1 d G . .
H14B H 0.5530 0.8492 0.1747 0.120 Uiso 1 1 calc R . .
C15B C 0.5877(8) 0.7651(2) 0.0988(8) 0.053(2) Uani 1 1 d . . .
H15B H 0.6349 0.7853 0.1263 0.063 Uiso 1 1 calc R . .
C16B C 0.5945(8) 0.7625(2) -0.0530(7) 0.048(2) Uani 1 1 d . . .
C17B C 0.5287(6) 0.72959(13) -0.1027(6) 0.052(2) Uani 1 1 d G . .
C18B C 0.6093(5) 0.70125(17) -0.0996(6) 0.062(2) Uani 1 1 d G . .
H18B H 0.7035 0.7018 -0.0694 0.074 Uiso 1 1 calc R . .
C19B C 0.5491(8) 0.67202(13) -0.1416(6) 0.063(2) Uani 1 1 d G . .
H19B H 0.6030 0.6531 -0.1395 0.075 Uiso 1 1 calc R . .
C20B C 0.4083(8) 0.67112(16) -0.1867(6) 0.085(3) Uani 1 1 d G . .
H20B H 0.3680 0.6516 -0.2147 0.102 Uiso 1 1 calc R . .
C21B C 0.3277(5) 0.6995(2) -0.1898(6) 0.082(3) Uani 1 1 d G . .
H21B H 0.2335 0.6989 -0.2199 0.098 Uiso 1 1 calc R . .
C22B C 0.3879(6) 0.72869(16) -0.1478(6) 0.074(3) Uani 1 1 d G . .
H22B H 0.3340 0.7477 -0.1498 0.089 Uiso 1 1 calc R . .
C23B C 0.7490(5) 0.76461(15) -0.1043(6) 0.054(2) Uani 1 1 d G . .
C24B C 0.7622(6) 0.76622(16) -0.2399(5) 0.062(2) Uani 1 1 d G . .
H24B H 0.6820 0.7646 -0.2952 0.075 Uiso 1 1 calc R . .
C25B C 0.8953(8) 0.77024(18) -0.2929(5) 0.080(3) Uani 1 1 d G . .
H25B H 0.9041 0.7713 -0.3836 0.096 Uiso 1 1 calc R . .
C26B C 1.0152(5) 0.77264(19) -0.2103(7) 0.084(3) Uani 1 1 d G . .
H26B H 1.1043 0.7753 -0.2457 0.101 Uiso 1 1 calc R . .
C27B C 1.0021(5) 0.77103(19) -0.0747(7) 0.084(3) Uani 1 1 d G . .
H27B H 1.0823 0.7726 -0.0194 0.100 Uiso 1 1 calc R . .
C28B C 0.8690(7) 0.76701(16) -0.0217(4) 0.065(2) Uani 1 1 d G . .
H28B H 0.8600 0.7651 0.0698 0.078 Uiso 1 1 d R . .
C29B C 0.5759(8) 0.7241(2) 0.2617(8) 0.050(2) Uani 1 1 d . . .
C30B C 0.5287(9) 0.6906(2) 0.2208(8) 0.055(2) Uani 1 1 d . . .
H30E H 0.4688 0.6922 0.1417 0.066 Uiso 1 1 calc R . .
H30F H 0.6112 0.6777 0.2004 0.066 Uiso 1 1 calc R . .
C31B C 0.4482(9) 0.6739(2) 0.3261(8) 0.068(3) Uani 1 1 d . . .
H31E H 0.4251 0.6519 0.2985 0.081 Uiso 1 1 calc R . .
H31F H 0.3600 0.6854 0.3400 0.081 Uiso 1 1 calc R . .
C32B C 0.5374(10) 0.6729(2) 0.4551(9) 0.066(3) Uani 1 1 d . . .
H32E H 0.4835 0.6627 0.5235 0.080 Uiso 1 1 calc R . .
H32F H 0.6227 0.6602 0.4430 0.080 Uiso 1 1 calc R . .
C33B C 0.5757(10) 0.7061(3) 0.4945(8) 0.068(3) Uani 1 1 d . . .
H33E H 0.6325 0.7052 0.5756 0.081 Uiso 1 1 calc R . .
H33F H 0.4897 0.7180 0.5121 0.081 Uiso 1 1 calc R . .
C34B C 0.6582(9) 0.7244(2) 0.3919(8) 0.056(2) Uani 1 1 d . . .
H34E H 0.6734 0.7467 0.4204 0.067 Uiso 1 1 calc R . .
H34F H 0.7502 0.7143 0.3817 0.067 Uiso 1 1 calc R . .
C35B C 0.5815(11) 0.9023(3) 0.9333(10) 0.113(5) Uani 1 1 d GD . .
C36B C 0.6740(18) 0.9248(2) 0.9915(11) 0.161(7) Uani 1 1 d G . .
H36B H 0.6416 0.9455 1.0127 0.193 Uiso 1 1 calc R . .
C37B C 0.8149(16) 0.9164(4) 1.0180(10) 0.158(8) Uani 1 1 d G . .
H37B H 0.8768 0.9315 1.0569 0.189 Uiso 1 1 calc R . .
C38B C 0.8634(10) 0.8856(4) 0.9863(11) 0.163(8) Uani 1 1 d G . .
H38B H 0.9577 0.8799 1.0041 0.195 Uiso 1 1 calc R . .
C39B C 0.7709(16) 0.8631(2) 0.9281(11) 0.159(7) Uani 1 1 d G . .
H39B H 0.8033 0.8424 0.9069 0.191 Uiso 1 1 calc R . .
C40B C 0.6299(14) 0.8714(3) 0.9016(9) 0.120(5) Uani 1 1 d G . .
H40B H 0.5680 0.8564 0.8627 0.143 Uiso 1 1 calc R . .
O5B O 0.4199(19) 0.9233(5) 0.7696(14) 0.135(9) Uiso 0.52(2) 1 d PD . .
O6B O 0.2888(10) 0.8768(2) 1.0253(9) 0.132(3) Uiso 1 1 d D . .
N1B N 0.281(2) 0.8876(5) 0.7963(17) 0.244(8) Uiso 1 1 d D . .
C41B C 0.4357(12) 0.9139(4) 0.9042(14) 0.130(5) Uiso 1 1 d D . .
H41B H 0.4147 0.9324 0.9609 0.156 Uiso 1 1 calc R . .
C42B C 0.3265(16) 0.8881(4) 0.9198(14) 0.143(5) Uiso 1 1 d D . .
C43B C 0.373(2) 0.8967(5) 0.690(2) 0.215(9) Uiso 1 1 d D . .
H43B H 0.4413 0.8812 0.6553 0.258 Uiso 1 1 calc R . .
C44B C 0.257(2) 0.9099(5) 0.606(2) 0.244(10) Uiso 1 1 d D . .
H44E H 0.2918 0.9243 0.5382 0.293 Uiso 1 1 calc R . .
H44F H 0.1863 0.9211 0.6562 0.293 Uiso 1 1 calc R . .
C45B C 0.202(2) 0.8778(5) 0.550(2) 0.221(9) Uiso 1 1 d D . .
H45E H 0.2804 0.8635 0.5298 0.266 Uiso 1 1 calc R . .
H45F H 0.1456 0.8815 0.4696 0.266 Uiso 1 1 calc R . .
C46B C 0.112(3) 0.8630(7) 0.656(2) 0.251(11) Uiso 1 1 d D . .
H46E H 0.0347 0.8777 0.6763 0.301 Uiso 1 1 calc R . .
H46F H 0.0710 0.8426 0.6251 0.301 Uiso 1 1 calc R . .
C47B C 0.205(3) 0.8576(6) 0.774(3) 0.300(14) Uiso 1 1 d D . .
H47E H 0.1491 0.8522 0.8493 0.360 Uiso 1 1 calc R . .
H47F H 0.2709 0.8399 0.7590 0.360 Uiso 1 1 calc R . .
O11A O 0.914(5) 0.9112(12) 0.311(5) 0.29(2) Uiso 0.45(3) 1 d P . .
O22B O 0.417(2) 0.9445(6) 0.953(2) 0.160(11) Uiso 0.48(2) 1 d P . .
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 . . ?
C1A O3A C29A 109.3(6) . . ?
C15A O4A C29A 109.2(5) . . ?
O3A C1A C15A 104.7(6) . . ?
O3A C1A C2A 108.2(6) . . ?
C15A C1A C2A 117.0(7) . . ?
O3A C1A H1A 108.9 . . ?
C15A C1A H1A 109.0 . . ?
C2A C1A H1A 108.9 . . ?
O1A C2A C3A 110.9(7) . . ?
O1A C2A C9A 104.2(6) . . ?
C3A C2A C9A 109.9(6) . . ?
O1A C2A C1A 107.5(6) . . ?
C3A C2A C1A 112.3(6) . . ?
C9A C2A C1A 111.7(6) . . ?
C4A C3A C8A 120.0 . . ?
C4A C3A C2A 119.9(6) . . ?
C8A C3A C2A 120.1(6) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A C2A 124.1(5) . . ?
C14A C9A C2A 115.8(5) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
O4A C15A C1A 103.3(6) . . ?
O4A C15A C16A 107.3(6) . . ?
C1A C15A C16A 116.8(7) . . ?
O4A C15A H15A 109.7 . . ?
C1A C15A H15A 109.7 . . ?
C16A C15A H15A 109.7 . . ?
O2A C16A C15A 102.8(6) . . ?
O2A C16A C17A 110.8(7) . . ?
C15A C16A C17A 112.8(6) . . ?
O2A C16A C23A 108.1(6) . . ?
C15A C16A C23A 112.4(6) . . ?
C17A C16A C23A 109.7(6) . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C16A 119.9(7) . . ?
C22A C17A C16A 120.0(7) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 119.9 . . ?
C17A C22A H22A 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C16A 116.7(5) . . ?
C28A C23A C16A 123.3(5) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
O4A C29A O3A 105.5(6) . . ?
O4A C29A C34A 110.5(7) . . ?
O3A C29A C34A 111.0(6) . . ?
O4A C29A C30A 109.0(6) . . ?
O3A C29A C30A 107.8(6) . . ?
C34A C29A C30A 112.7(7) . . ?
C29A C30A C31A 110.9(7) . . ?
C29A C30A H30C 109.5 . . ?
C31A C30A H30C 109.4 . . ?
C29A C30A H30D 109.4 . . ?
C31A C30A H30D 109.5 . . ?
H30C C30A H30D 108.0 . . ?
C32A C31A C30A 111.2(8) . . ?
C32A C31A H31C 109.4 . . ?
C30A C31A H31C 109.4 . . ?
C32A C31A H31D 109.4 . . ?
C30A C31A H31D 109.4 . . ?
H31C C31A H31D 108.0 . . ?
C31A C32A C33A 110.7(8) . . ?
C31A C32A H32C 109.5 . . ?
C33A C32A H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C33A C32A H32D 109.5 . . ?
H32C C32A H32D 108.1 . . ?
C34A C33A C32A 112.7(7) . . ?
C34A C33A H33C 109.0 . . ?
C32A C33A H33C 109.1 . . ?
C34A C33A H33D 109.1 . . ?
C32A C33A H33D 109.0 . . ?
H33C C33A H33D 107.8 . . ?
C29A C34A C33A 110.3(7) . . ?
C29A C34A H34C 109.6 . . ?
C33A C34A H34C 109.6 . . ?
C29A C34A H34D 109.6 . . ?
C33A C34A H34D 109.6 . . ?
H34C C34A H34D 108.1 . . ?
C43A O5A C41A 107.3(15) . . ?
C43A O5A O11A 137.2(19) . . ?
C41A O5A O11A 39.5(15) . . ?
C42A N1A C47A 124.9(15) . . ?
C42A N1A C43A 113.9(14) . . ?
C47A N1A C43A 119.8(15) . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A C41A 116.7(14) . . ?
C40A C35A C41A 123.3(13) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
O5A C41A C35A 110.3(12) . . ?
O5A C41A C42A 105.6(12) . . ?
C35A C41A C42A 113.4(12) . . ?
O5A C41A H41A 109.1 . . ?
C35A C41A H41A 109.2 . . ?
C42A C41A H41A 109.2 . . ?
O6A C42A N1A 128.8(13) . . ?
O6A C42A C41A 125.6(12) . . ?
N1A C42A C41A 105.4(12) . . ?
O5A C43A N1A 101.8(15) . . ?
O5A C43A C44A 110.8(16) . . ?
N1A C43A C44A 110.6(16) . . ?
O5A C43A H43A 111.1 . . ?
N1A C43A H43A 111.0 . . ?
C44A C43A H43A 111.2 . . ?
C43A C44A C45A 105.2(17) . . ?
C43A C44A H44C 110.9 . . ?
C45A C44A H44C 110.8 . . ?
C43A C44A H44D 110.6 . . ?
C45A C44A H44D 110.6 . . ?
H44C C44A H44D 108.8 . . ?
C44A C45A C46A 111.1(17) . . ?
C44A C45A H45C 109.5 . . ?
C46A C45A H45C 109.2 . . ?
C44A C45A H45D 109.5 . . ?
C46A C45A H45D 109.5 . . ?
H45C C45A H45D 108.1 . . ?
C47A C46A C45A 111.6(17) . . ?
C47A C46A H46C 109.3 . . ?
C45A C46A H46C 109.0 . . ?
C47A C46A H46D 109.3 . . ?
C45A C46A H46D 109.6 . . ?
H46C C46A H46D 108.0 . . ?
N1A C47A C46A 106.6(15) . . ?
N1A C47A H47C 110.4 . . ?
C46A C47A H47C 110.5 . . ?
N1A C47A H47D 110.4 . . ?
C46A C47A H47D 110.4 . . ?
H47C C47A H47D 108.6 . . ?
C2B O1B H1OB 109.5 . . ?
C16B O2B H2OB 109.5 . . ?
C1B O3B C29B 110.8(6) . . ?
C15B O4B C29B 112.2(6) . . ?
O3B C1B C15B 104.7(6) . . ?
O3B C1B C2B 108.1(6) . . ?
C15B C1B C2B 116.1(7) . . ?
O3B C1B H1B 109.3 . . ?
C15B C1B H1B 109.3 . . ?
C2B C1B H1B 109.3 . . ?
O1B C2B C9B 110.0(7) . . ?
O1B C2B C3B 107.7(6) . . ?
C9B C2B C3B 109.8(6) . . ?
O1B C2B C1B 102.0(6) . . ?
C9B C2B C1B 114.1(7) . . ?
C3B C2B C1B 112.9(7) . . ?
C4B C3B C8B 120.0 . . ?
C4B C3B C2B 123.7(5) . . ?
C8B C3B C2B 116.3(5) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C3B C8B H8B 120.0 . . ?
C10B C9B C14B 120.0 . . ?
C10B C9B C2B 118.8(7) . . ?
C14B C9B C2B 121.2(7) . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C9B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C9B C14B H14B 120.0 . . ?
O4B C15B C1B 103.7(6) . . ?
O4B C15B C16B 111.3(6) . . ?
C1B C15B C16B 117.3(6) . . ?
O4B C15B H15B 108.0 . . ?
C1B C15B H15B 108.1 . . ?
C16B C15B H15B 108.0 . . ?
O2B C16B C15B 109.9(6) . . ?
O2B C16B C17B 109.4(5) . . ?
C15B C16B C17B 110.6(6) . . ?
O2B C16B C23B 105.7(6) . . ?
C15B C16B C23B 113.3(6) . . ?
C17B C16B C23B 107.7(6) . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B C16B 120.4(5) . . ?
C22B C17B C16B 119.6(5) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B C16B 116.5(5) . . ?
C28B C23B C16B 123.4(5) . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.3 . . ?
C23B C28B H28B 119.7 . . ?
O3B C29B O4B 103.7(6) . . ?
O3B C29B C30B 110.7(7) . . ?
O4B C29B C30B 110.9(7) . . ?
O3B C29B C34B 108.3(7) . . ?
O4B C29B C34B 109.7(6) . . ?
C30B C29B C34B 113.0(7) . . ?
C31B C30B C29B 112.0(7) . . ?
C31B C30B H30E 109.2 . . ?
C29B C30B H30E 109.2 . . ?
C31B C30B H30F 109.2 . . ?
C29B C30B H30F 109.3 . . ?
H30E C30B H30F 107.9 . . ?
C30B C31B C32B 110.2(7) . . ?
C30B C31B H31E 109.7 . . ?
C32B C31B H31E 109.6 . . ?
C30B C31B H31F 109.5 . . ?
C32B C31B H31F 109.6 . . ?
H31E C31B H31F 108.1 . . ?
C33B C32B C31B 109.6(7) . . ?
C33B C32B H32E 109.7 . . ?
C31B C32B H32E 109.8 . . ?
C33B C32B H32F 109.8 . . ?
C31B C32B H32F 109.8 . . ?
H32E C32B H32F 108.2 . . ?
C32B C33B C34B 113.7(8) . . ?
C32B C33B H33E 108.8 . . ?
C34B C33B H33E 108.8 . . ?
C32B C33B H33F 108.9 . . ?
C34B C33B H33F 108.8 . . ?
H33E C33B H33F 107.7 . . ?
C29B C34B C33B 109.7(7) . . ?
C29B C34B H34E 109.7 . . ?
C33B C34B H34E 109.8 . . ?
C29B C34B H34F 109.7 . . ?
C33B C34B H34F 109.7 . . ?
H34E C34B H34F 108.2 . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B C41B 116.0(13) . . ?
C40B C35B C41B 124.0(13) . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C35B C40B H40B 120.0 . . ?
C43B O5B C41B 111.0(16) . . ?
C42B N1B C47B 108.0(19) . . ?
C42B N1B C43B 121.4(18) . . ?
C47B N1B C43B 114(2) . . ?
O5B C41B C35B 110.4(12) . . ?
O5B C41B C42B 104.1(13) . . ?
C35B C41B C42B 113.0(12) . . ?
O5B C41B H41B 109.8 . . ?
C35B C41B H41B 109.7 . . ?
C42B C41B H41B 109.7 . . ?
O6B C42B N1B 137.1(17) . . ?
O6B C42B C41B 125.5(14) . . ?
N1B C42B C41B 96.6(14) . . ?
O5B C43B N1B 87.7(17) . . ?
O5B C43B C44B 105.0(17) . . ?
N1B C43B C44B 94.5(19) . . ?
O5B C43B H43B 120.9 . . ?
N1B C43B H43B 120.9 . . ?
C44B C43B H43B 120.7 . . ?
C43B C44B C45B 97.9(17) . . ?
C43B C44B H44E 112.0 . . ?
C45B C44B H44E 112.0 . . ?
C43B C44B H44F 112.4 . . ?
C45B C44B H44F 112.3 . . ?
H44E C44B H44F 109.9 . . ?
C44B C45B C46B 106(2) . . ?
C44B C45B H45E 110.4 . . ?
C46B C45B H45E 110.9 . . ?
C44B C45B H45F 110.6 . . ?
C46B C45B H45F 110.4 . . ?
H45E C45B H45F 108.6 . . ?
C47B C46B C45B 108(2) . . ?
C47B C46B H46E 110.4 . . ?
C45B C46B H46E 110.7 . . ?
C47B C46B H46F 110.1 . . ?
C45B C46B H46F 109.6 . . ?
H46E C46B H46F 108.5 . . ?
N1B C47B C46B 106(2) . . ?
N1B C47B H47E 110.5 . . ?
C46B C47B H47E 110.4 . . ?
N1B C47B H47F 110.4 . . ?
C46B C47B H47F 110.7 . . ?
H47E C47B H47F 108.7 . . ?
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 1.447(10) . ?
O1A H1OA 0.8200 . ?
O2A C16A 1.423(10) . ?
O2A H2OA 0.8200 . ?
O3A C1A 1.434(9) . ?
O3A C29A 1.449(9) . ?
O4A C15A 1.413(9) . ?
O4A C29A 1.422(9) . ?
C1A C15A 1.537(11) . ?
C1A C2A 1.580(11) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.510(11) . ?
C2A C9A 1.566(9) . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.541(11) . ?
C15A H15A 0.9800 . ?
C16A C17A 1.549(11) . ?
C16A C23A 1.553(9) . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9429 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9300 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A C34A 1.511(11) . ?
C29A C30A 1.517(11) . ?
C30A C31A 1.549(12) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C31A C32A 1.483(13) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A C33A 1.523(12) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A C34A 1.521(11) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
O5A C43A 1.415(10) . ?
O5A C41A 1.438(9) . ?
O5A O11A 1.96(5) . ?
O6A C42A 1.228(8) . ?
N1A C42A 1.301(9) . ?
N1A C47A 1.448(10) . ?
N1A C43A 1.473(10) . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C35A C41A 1.472(9) . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9300 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9300 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9300 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9300 . ?
C40A H40A 0.9300 . ?
C41A C42A 1.492(9) . ?
C41A H41A 0.9800 . ?
C43A C44A 1.477(10) . ?
C43A H43A 0.9800 . ?
C44A C45A 1.512(10) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C45A C46A 1.524(10) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C46A C47A 1.493(10) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
O1B C2B 1.466(10) . ?
O1B H1OB 0.8200 . ?
O2B C16B 1.414(9) . ?
O2B H2OB 0.8200 . ?
O3B C1B 1.399(9) . ?
O3B C29B 1.429(9) . ?
O4B C15B 1.410(9) . ?
O4B C29B 1.444(9) . ?
C1B C15B 1.537(11) . ?
C1B C2B 1.555(12) . ?
C1B H1B 0.9800 . ?
C2B C9B 1.520(10) . ?
C2B C3B 1.556(10) . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9300 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9300 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9300 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15B C16B 1.551(11) . ?
C15B H15B 0.9800 . ?
C16B C17B 1.564(9) . ?
C16B C23B 1.564(9) . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9300 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9409 . ?
C29B C30B 1.499(11) . ?
C29B C34B 1.513(11) . ?
C30B C31B 1.499(11) . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
C31B C32B 1.536(12) . ?
C31B H31E 0.9700 . ?
C31B H31F 0.9700 . ?
C32B C33B 1.460(12) . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?
C33B C34B 1.520(12) . ?
C33B H33E 0.9700 . ?
C33B H33F 0.9700 . ?
C34B H34E 0.9700 . ?
C34B H34F 0.9700 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C35B C41B 1.474(9) . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9300 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9300 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9300 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9300 . ?
C40B H40B 0.9300 . ?
O5B C43B 1.420(10) . ?
O5B C41B 1.426(9) . ?
O6B C42B 1.231(9) . ?
N1B C42B 1.315(10) . ?
N1B C47B 1.439(10) . ?
N1B C43B 1.455(10) . ?
C41B C42B 1.491(9) . ?
C41B H41B 0.9800 . ?
C43B C44B 1.472(10) . ?
C43B H43B 0.9800 . ?
C44B C45B 1.523(10) . ?
C44B H44E 0.9700 . ?
C44B H44F 0.9700 . ?
C45B C46B 1.521(10) . ?
C45B H45E 0.9700 . ?
C45B H45F 0.9700 . ?
C46B C47B 1.487(10) . ?
C46B H46E 0.9700 . ?
C46B H46F 0.9700 . ?
C47B H47E 0.9700 . ?
C47B H47F 0.9700 . ?
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 -7.4(8) . . . . ?
C29A O3A C1A C2A -132.8(7) . . . . ?
O3A C1A C2A O1A -179.6(6) . . . . ?
C15A C1A C2A O1A 62.6(9) . . . . ?
O3A C1A C2A C3A 58.1(8) . . . . ?
C15A C1A C2A C3A -59.7(9) . . . . ?
O3A C1A C2A C9A -65.9(8) . . . . ?
C15A C1A C2A C9A 176.4(7) . . . . ?
O1A C2A C3A C4A 160.3(4) . . . . ?
C9A C2A C3A C4A 45.7(7) . . . . ?
C1A C2A C3A C4A -79.3(7) . . . . ?
O1A C2A C3A C8A -22.1(7) . . . . ?
C9A C2A C3A C8A -136.8(5) . . . . ?
C1A C2A C3A C8A 98.3(6) . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C5A 177.6(5) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C2A C3A C8A C7A -177.6(5) . . . . ?
O1A C2A C9A C10A 119.1(6) . . . . ?
C3A C2A C9A C10A -122.0(6) . . . . ?
C1A C2A C9A C10A 3.3(9) . . . . ?
O1A C2A C9A C14A -58.0(7) . . . . ?
C3A C2A C9A C14A 60.9(7) . . . . ?
C1A C2A C9A C14A -173.8(5) . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C2A C9A C10A C11A -177.0(7) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C2A C9A C14A C13A 177.2(6) . . . . ?
C29A O4A C15A C1A -29.3(8) . . . . ?
C29A O4A C15A C16A -153.3(6) . . . . ?
O3A C1A C15A O4A 22.0(8) . . . . ?
C2A C1A C15A O4A 141.7(7) . . . . ?
O3A C1A C15A C16A 139.5(7) . . . . ?
C2A C1A C15A C16A -100.8(9) . . . . ?
O4A C15A C16A O2A 176.0(6) . . . . ?
C1A C15A C16A O2A 60.7(9) . . . . ?
O4A C15A C16A C17A 56.6(9) . . . . ?
C1A C15A C16A C17A -58.7(9) . . . . ?
O4A C15A C16A C23A -68.1(8) . . . . ?
C1A C15A C16A C23A 176.6(7) . . . . ?
O2A C16A C17A C18A 172.4(5) . . . . ?
C15A C16A C17A C18A -72.9(7) . . . . ?
C23A C16A C17A C18A 53.2(7) . . . . ?
O2A C16A C17A C22A -10.5(8) . . . . ?
C15A C16A C17A C22A 104.2(6) . . . . ?
C23A C16A C17A C22A -129.7(5) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A C19A 177.1(6) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C16A C17A C22A C21A -177.1(6) . . . . ?
O2A C16A C23A C24A -55.9(7) . . . . ?
C15A C16A C23A C24A -168.6(5) . . . . ?
C17A C16A C23A C24A 65.0(7) . . . . ?
O2A C16A C23A C28A 121.1(6) . . . . ?
C15A C16A C23A C28A 8.4(9) . . . . ?
C17A C16A C23A C28A -118.0(6) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C16A C23A C24A C25A 177.1(6) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C16A C23A C28A C27A -176.9(6) . . . . ?
C15A O4A C29A O3A 25.3(8) . . . . ?
C15A O4A C29A C34A -94.8(7) . . . . ?
C15A O4A C29A C30A 140.8(7) . . . . ?
C1A O3A C29A O4A -9.9(8) . . . . ?
C1A O3A C29A C34A 109.9(7) . . . . ?
C1A O3A C29A C30A -126.3(7) . . . . ?
O4A C29A C30A C31A 69.2(9) . . . . ?
O3A C29A C30A C31A -176.7(7) . . . . ?
C34A C29A C30A C31A -53.9(10) . . . . ?
C29A C30A C31A C32A 55.3(10) . . . . ?
C30A C31A C32A C33A -56.1(11) . . . . ?
C31A C32A C33A C34A 56.7(11) . . . . ?
O4A C29A C34A C33A -68.9(8) . . . . ?
O3A C29A C34A C33A 174.4(7) . . . . ?
C30A C29A C34A C33A 53.3(9) . . . . ?
C32A C33A C34A C29A -54.3(10) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C41A C35A C36A C37A -178.7(10) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
C41A C35A C40A C39A 178.6(11) . . . . ?
C43A O5A C41A C35A 100.3(17) . . . . ?
O11A O5A C41A C35A -113(3) . . . . ?
C43A O5A C41A C42A -22.6(18) . . . . ?
O11A O5A C41A C42A 124(3) . . . . ?
C36A C35A C41A O5A 98.8(14) . . . . ?
C40A C35A C41A O5A -79.8(14) . . . . ?
C36A C35A C41A C42A -143.0(10) . . . . ?
C40A C35A C41A C42A 38.4(15) . . . . ?
C47A N1A C42A O6A -13(3) . . . . ?
C43A N1A C42A O6A -179.2(15) . . . . ?
C47A N1A C42A C41A 171.7(15) . . . . ?
C43A N1A C42A C41A 5.2(18) . . . . ?
O5A C41A C42A O6A -165.2(14) . . . . ?
C35A C41A C42A O6A 73.9(19) . . . . ?
O5A C41A C42A N1A 10.5(17) . . . . ?
C35A C41A C42A N1A -110.4(14) . . . . ?
C41A O5A C43A N1A 24.3(19) . . . . ?
O11A O5A C43A N1A -7(3) . . . . ?
C41A O5A C43A C44A 142.0(15) . . . . ?
O11A O5A C43A C44A 111(3) . . . . ?
C42A N1A C43A O5A -19(2) . . . . ?
C47A N1A C43A O5A 173.8(16) . . . . ?
C42A N1A C43A C44A -136.6(16) . . . . ?
C47A N1A C43A C44A 56(2) . . . . ?
O5A C43A C44A C45A -168.7(15) . . . . ?
N1A C43A C44A C45A -57(2) . . . . ?
C43A C44A C45A C46A 62(2) . . . . ?
C44A C45A C46A C47A -62(2) . . . . ?
C42A N1A C47A C46A 144.0(17) . . . . ?
C43A N1A C47A C46A -50(2) . . . . ?
C45A C46A C47A N1A 51(2) . . . . ?
C29B O3B C1B C15B -23.2(8) . . . . ?
C29B O3B C1B C2B -147.5(6) . . . . ?
O3B C1B C2B O1B 177.6(6) . . . . ?
C15B C1B C2B O1B 60.4(8) . . . . ?
O3B C1B C2B C9B 59.0(9) . . . . ?
C15B C1B C2B C9B -58.1(9) . . . . ?
O3B C1B C2B C3B -67.2(8) . . . . ?
C15B C1B C2B C3B 175.7(6) . . . . ?
O1B C2B C3B C4B 127.0(6) . . . . ?
C9B C2B C3B C4B -113.2(6) . . . . ?
C1B C2B C3B C4B 15.2(9) . . . . ?
O1B C2B C3B C8B -51.9(7) . . . . ?
C9B C2B C3B C8B 67.9(7) . . . . ?
C1B C2B C3B C8B -163.7(5) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C5B -178.9(6) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C2B C3B C8B C7B 178.9(6) . . . . ?
O1B C2B C9B C10B 171.3(5) . . . . ?
C3B C2B C9B C10B 53.0(7) . . . . ?
C1B C2B C9B C10B -74.8(8) . . . . ?
O1B C2B C9B C14B -10.7(8) . . . . ?
C3B C2B C9B C14B -129.0(6) . . . . ?
C1B C2B C9B C14B 103.2(7) . . . . ?
C14B C9B C10B C11B 0.0 . . . . ?
C2B C9B C10B C11B 178.0(6) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C9B 0.0 . . . . ?
C10B C9B C14B C13B 0.0 . . . . ?
C2B C9B C14B C13B -178.0(6) . . . . ?
C29B O4B C15B C1B -5.0(8) . . . . ?
C29B O4B C15B C16B -132.0(7) . . . . ?
O3B C1B C15B O4B 16.7(8) . . . . ?
C2B C1B C15B O4B 135.7(7) . . . . ?
O3B C1B C15B C16B 139.9(7) . . . . ?
C2B C1B C15B C16B -101.1(8) . . . . ?
O4B C15B C16B O2B 179.1(6) . . . . ?
C1B C15B C16B O2B 59.9(9) . . . . ?
O4B C15B C16B C17B 58.2(8) . . . . ?
C1B C15B C16B C17B -61.0(9) . . . . ?
O4B C15B C16B C23B -62.9(8) . . . . ?
C1B C15B C16B C23B 177.9(7) . . . . ?
O2B C16B C17B C18B 156.2(5) . . . . ?
C15B C16B C17B C18B -82.6(7) . . . . ?
C23B C16B C17B C18B 41.8(7) . . . . ?
O2B C16B C17B C22B -25.0(7) . . . . ?
C15B C16B C17B C22B 96.1(6) . . . . ?
C23B C16B C17B C22B -139.5(5) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B C19B 178.8(6) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C16B C17B C22B C21B -178.8(6) . . . . ?
O2B C16B C23B C24B -52.4(7) . . . . ?
C15B C16B C23B C24B -172.8(5) . . . . ?
C17B C16B C23B C24B 64.4(6) . . . . ?
O2B C16B C23B C28B 123.4(5) . . . . ?
C15B C16B C23B C28B 2.9(8) . . . . ?
C17B C16B C23B C28B -119.8(5) . . . . ?
C28B C23B C24B C25B 0.0 . . . . ?
C16B C23B C24B C25B 175.9(6) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B C23B 0.0 . . . . ?
C24B C23B C28B C27B 0.0 . . . . ?
C16B C23B C28B C27B -175.6(6) . . . . ?
C1B O3B C29B O4B 20.1(8) . . . . ?
C1B O3B C29B C30B -99.0(8) . . . . ?
C1B O3B C29B C34B 136.6(7) . . . . ?
C15B O4B C29B O3B -8.4(8) . . . . ?
C15B O4B C29B C30B 110.5(7) . . . . ?
C15B O4B C29B C34B -123.9(7) . . . . ?
O3B C29B C30B C31B -68.5(9) . . . . ?
O4B C29B C30B C31B 177.0(6) . . . . ?
C34B C29B C30B C31B 53.2(9) . . . . ?
C29B C30B C31B C32B -55.4(10) . . . . ?
C30B C31B C32B C33B 57.6(10) . . . . ?
C31B C32B C33B C34B -58.2(10) . . . . ?
O3B C29B C34B C33B 72.4(9) . . . . ?
O4B C29B C34B C33B -175.0(7) . . . . ?
C30B C29B C34B C33B -50.6(9) . . . . ?
C32B C33B C34B C29B 54.6(10) . . . . ?
C40B C35B C36B C37B 0.0 . . . . ?
C41B C35B C36B C37B -177.6(9) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C35B 0.0 . . . . ?
C36B C35B C40B C39B 0.0 . . . . ?
C41B C35B C40B C39B 177.4(10) . . . . ?
C43B O5B C41B C35B 90.7(17) . . . . ?
C43B O5B C41B C42B -31(2) . . . . ?
C36B C35B C41B O5B 98.3(14) . . . . ?
C40B C35B C41B O5B -79.3(14) . . . . ?
C36B C35B C41B C42B -145.6(10) . . . . ?
C40B C35B C41B C42B 36.9(16) . . . . ?
C47B N1B C42B O6B -29(4) . . . . ?
C43B N1B C42B O6B -163(2) . . . . ?
C47B N1B C42B C41B 162(2) . . . . ?
C43B N1B C42B C41B 27(2) . . . . ?
O5B C41B C42B O6B -168.1(16) . . . . ?
C35B C41B C42B O6B 72(2) . . . . ?
O5B C41B C42B N1B 2.9(18) . . . . ?
C35B C41B C42B N1B -117.0(16) . . . . ?
C41B O5B C43B N1B 39.5(18) . . . . ?
C41B O5B C43B C44B 133.5(18) . . . . ?
C42B N1B C43B O5B -43(2) . . . . ?
C47B N1B C43B O5B -176(2) . . . . ?
C42B N1B C43B C44B -148(2) . . . . ?
C47B N1B C43B C44B 80(2) . . . . ?
O5B C43B C44B C45B -169.4(18) . . . . ?
N1B C43B C44B C45B -81(2) . . . . ?
C43B C44B C45B C46B 79(2) . . . . ?
C44B C45B C46B C47B -61(3) . . . . ?
C42B N1B C47B C46B 159(2) . . . . ?
C43B N1B C47B C46B -63(3) . . . . ?
C45B C46B C47B N1B 49(3) . . . . ?
