#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508417.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_4508417
loop_
_publ_author_name
'Bajpai, Alankriti'
'Venugopalan, Paloth'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Self-Assembly of Rigid Three-Connecting Mesitylenetribenzoic Acid:
 Multifarious Supramolecular Synthons and Solvent-Induced Supramolecular
 Isomerism
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4721
_journal_paper_doi               10.1021/cg400805c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C48 H75 N O19'
_chemical_formula_weight         970.09
_chemical_name_common            1,3,5-Tris(4-carboxyphenyl)mesitylene
_chemical_name_systematic
;
 1,3,5-Tris(4-carboxyphenyl)mesitylene-{ammonium-18-crown-6}-2dimethoxyethane-2water
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.579(6)
_cell_angle_beta                 109.440(6)
_cell_angle_gamma                96.641(7)
_cell_formula_units_Z            2
_cell_length_a                   12.413(4)
_cell_length_b                   14.033(5)
_cell_length_c                   17.701(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2690.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9145
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1317
_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)+(0.1866P)²+11.8105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.3711
_reflns_number_gt                5738
_reflns_number_total             9145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400805c_si_006.cif
_cod_data_source_block           MTB-ACD
_cod_original_cell_volume        2690.3(16)
_cod_database_code               4508417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C47 C 0.0397(11) 0.2008(11) -0.6046(9) 0.045(6) Uani 0.50 1 d PDU A 1
O17A O 0.111(2) 0.181(2) -0.6397(17) 0.114(16) Uani 0.33 1 d PDU A 1
O17B O -0.0049(15) 0.2772(12) -0.6063(16) 0.078(7) Uani 0.33 1 d PDU A 1
O17C O 0.0108(19) 0.1453(16) -0.5672(16) 0.088(7) Uani 0.33 1 d PDU . 1
C49 C 0.1262(19) 0.2023(17) -0.6404(12) 0.032(5) Uani 0.50 1 d PDU B 2
H49A H 0.1643 0.2657 -0.6407 0.049 Uiso 1 1 d R B 2
H49B H 0.0634 0.1651 -0.6954 0.049 Uiso 1 1 d R B 2
H49C H 0.1822 0.1615 -0.6290 0.049 Uiso 1 1 d R B 2
O19 O 0.0756(10) 0.2240(9) -0.5749(8) 0.028(2) Uani 0.50 1 d PDU B 2
C48 C -0.1685(13) 0.1830(12) -0.6154(11) 0.078(13) Uani 0.50 1 d PDU C 2
O18A O -0.0992(14) 0.2675(14) -0.5616(13) 0.109(11) Uani 0.33 1 d PDU C 2
O18B O -0.130(2) 0.1021(16) -0.628(3) 0.22(3) Uani 0.33 1 d PDU C 2
O18C O -0.2747(9) 0.1782(9) -0.6569(7) 0.020(3) Uani 0.33 1 d PDU C 2
C49A C -0.086(2) 0.136(2) -0.570(4) 0.31(5) Uani 0.50 1 d PD . 3
H49D H -0.0965 0.0796 -0.6207 0.464 Uiso 1 1 d R . 3
H49E H -0.1012 0.1105 -0.5292 0.464 Uiso 1 1 d R . 3
H49F H -0.0064 0.1771 -0.5450 0.464 Uiso 1 1 d R . 3
O19A O -0.1671(8) 0.2006(10) -0.5888(10) 0.035(3) Uani 0.50 1 d PD D 3
O1 O 0.6017(4) 0.1914(4) -0.1973(3) 0.0332(12) Uani 1 1 d . . .
O2 O 0.5009(4) 0.3128(3) -0.1903(3) 0.0303(11) Uani 1 1 d . . .
O3 O 0.5031(4) 0.3514(3) 0.5607(3) 0.0273(11) Uani 1 1 d . . .
O4 O 0.5657(4) 0.2114(3) 0.5679(3) 0.0274(10) Uani 1 1 d . . .
O5 O -0.3103(4) -0.4180(3) -0.1910(3) 0.0309(11) Uani 1 1 d . . .
O6 O -0.1858(4) -0.5225(3) -0.1892(3) 0.0281(11) Uani 1 1 d . . .
O7 O 0.8517(4) 0.5285(4) 0.3551(3) 0.0285(11) Uani 1 1 d . . .
O8 O 0.7576(4) 0.4605(4) 0.4603(3) 0.0302(11) Uani 1 1 d . . .
O9 O 0.9149(4) 0.4783(3) 0.6260(3) 0.0261(10) Uani 1 1 d . . .
O10 O 0.2029(4) 0.0043(3) -0.5370(3) 0.0299(11) Uani 1 1 d . . .
O11 O 0.2145(4) 0.1389(3) -0.3747(3) 0.0284(11) Uani 1 1 d . . .
O12 O -0.0015(4) 0.1623(3) -0.3593(3) 0.0304(11) Uani 1 1 d . . .
O13 O 0.3414(4) -0.5249(3) -0.0967(3) 0.0302(11) Uani 1 1 d . . .
O14 O 0.1049(4) -0.5776(4) -0.1080(3) 0.0316(11) Uani 1 1 d . . .
O15 O 0.7032(4) 0.2722(3) -0.2714(3) 0.0232(10) Uani 1 1 d . . .
O16 O 0.5233(4) 0.4295(3) 0.7172(3) 0.0220(10) Uani 1 1 d . . .
N1 N 1.0102(9) 0.5743(8) 0.5304(8) 0.026(2) Uani 0.50 1 d P . .
N2 N 0.0230(10) -0.0406(8) -0.4656(7) 0.025(2) Uani 0.50 1 d P . .
C1 C 0.3137(5) 0.0609(5) 0.0139(4) 0.0237(14) Uani 1 1 d . . .
C2 C 0.3614(5) 0.1096(5) 0.1032(4) 0.0226(14) Uani 1 1 d . . .
C3 C 0.3147(5) 0.0719(5) 0.1540(4) 0.0207(13) Uani 1 1 d . . .
C4 C 0.2193(5) -0.0174(5) 0.1135(4) 0.0200(13) Uani 1 1 d . . .
C5 C 0.1758(5) -0.0669(5) 0.0241(4) 0.0204(13) Uani 1 1 d . . .
C6 C 0.2201(6) -0.0285(5) -0.0271(4) 0.0228(14) Uani 1 1 d . . .
C7 C 0.4668(5) 0.2016(5) 0.1455(4) 0.0237(14) Uani 1 1 d . . .
H7A H 0.5128 0.1953 0.1108 0.036 Uiso 1 1 calc R . .
H7B H 0.5142 0.2038 0.2015 0.036 Uiso 1 1 calc R . .
H7C H 0.4399 0.2638 0.1507 0.036 Uiso 1 1 calc R . .
C8 C 0.1635(6) -0.0592(5) 0.1656(4) 0.0274(15) Uani 1 1 d . . .
H8A H 0.0797 -0.0816 0.1348 0.041 Uiso 1 1 calc R . .
H8B H 0.1817 -0.0061 0.2202 0.041 Uiso 1 1 calc R . .
H8C H 0.1942 -0.1164 0.1747 0.041 Uiso 1 1 calc R . .
C9 C 0.1661(6) -0.0783(5) -0.1237(4) 0.0319(16) Uani 1 1 d . . .
H9A H 0.1996 -0.1351 -0.1417 0.048 Uiso 1 1 calc R . .
H9B H 0.1817 -0.0287 -0.1485 0.048 Uiso 1 1 calc R . .
H9C H 0.0826 -0.1027 -0.1426 0.048 Uiso 1 1 calc R . .
C10 C 0.3610(6) 0.1025(5) -0.0398(4) 0.0248(14) Uani 1 1 d . . .
C11 C 0.4331(6) 0.0528(5) -0.0772(4) 0.0259(15) Uani 1 1 d . . .
H11A H 0.4447 -0.0101 -0.0732 0.031 Uiso 1 1 calc R . .
C12 C 0.4865(6) 0.0964(5) -0.1196(4) 0.0299(15) Uani 1 1 d . . .
H12A H 0.5375 0.0645 -0.1409 0.036 Uiso 1 1 calc R . .
C13 C 0.4657(5) 0.1868(5) -0.1312(4) 0.0222(14) Uani 1 1 d . . .
C14 C 0.3891(6) 0.2335(5) -0.0992(4) 0.0243(14) Uani 1 1 d . . .
H14A H 0.3708 0.2923 -0.1089 0.029 Uiso 1 1 calc R . .
C15 C 0.3396(6) 0.1917(5) -0.0524(4) 0.0276(15) Uani 1 1 d . . .
H15A H 0.2910 0.2250 -0.0293 0.033 Uiso 1 1 calc R . .
C16 C 0.5241(6) 0.2354(5) -0.1766(4) 0.0248(14) Uani 1 1 d . . .
C17 C 0.3663(5) 0.1228(5) 0.2502(4) 0.0205(13) Uani 1 1 d . . .
C18 C 0.3674(5) 0.2250(5) 0.2908(4) 0.0196(13) Uani 1 1 d . . .
H18A H 0.3357 0.2633 0.2580 0.024 Uiso 1 1 calc R . .
C19 C 0.4160(5) 0.2702(5) 0.3803(4) 0.0209(13) Uani 1 1 d . . .
H19A H 0.4156 0.3383 0.4067 0.025 Uiso 1 1 calc R . .
C20 C 0.4647(5) 0.2150(5) 0.4306(4) 0.0214(13) Uani 1 1 d . . .
C21 C 0.4640(5) 0.1132(5) 0.3891(4) 0.0252(14) Uani 1 1 d . . .
H21A H 0.4973 0.0753 0.4217 0.030 Uiso 1 1 calc R . .
C22 C 0.4149(5) 0.0676(5) 0.3009(4) 0.0223(14) Uani 1 1 d . . .
H22A H 0.4142 -0.0009 0.2748 0.027 Uiso 1 1 calc R . .
C23 C 0.5146(5) 0.2633(5) 0.5266(4) 0.0224(14) Uani 1 1 d . . .
C24 C 0.0764(6) -0.1636(5) -0.0218(4) 0.0231(14) Uani 1 1 d . . .
C25 C -0.0392(6) -0.1573(5) -0.0404(4) 0.0267(15) Uani 1 1 d . . .
H25A H -0.0556 -0.0937 -0.0200 0.032 Uiso 1 1 calc R . .
C26 C -0.1311(6) -0.2440(5) -0.0888(4) 0.0244(14) Uani 1 1 d . . .
H26A H -0.2086 -0.2382 -0.1035 0.029 Uiso 1 1 calc R . .
C27 C -0.1059(6) -0.3426(5) -0.1162(4) 0.0242(14) Uani 1 1 d . . .
C28 C 0.0097(6) -0.3485(5) -0.0945(4) 0.0256(14) Uani 1 1 d . . .
H28A H 0.0272 -0.4122 -0.1118 0.031 Uiso 1 1 calc R . .
C29 C 0.1009(5) -0.2598(5) -0.0468(4) 0.0248(14) Uani 1 1 d . . .
H29A H 0.1787 -0.2650 -0.0317 0.030 Uiso 1 1 calc R . .
C30 C -0.2057(6) -0.4353(5) -0.1698(4) 0.0226(14) Uani 1 1 d . . .
C31 C 0.8887(6) 0.5097(6) 0.2847(4) 0.0289(15) Uani 1 1 d . . .
H31A H 0.8404 0.5337 0.2421 0.035 Uiso 1 1 calc R . .
H31B H 0.8799 0.4364 0.2576 0.035 Uiso 1 1 calc R . .
C32 C 0.7291(6) 0.4818(7) 0.3272(5) 0.0371(18) Uani 1 1 d . . .
H32A H 0.7143 0.4078 0.3001 0.044 Uiso 1 1 calc R . .
H32B H 0.6819 0.5077 0.2856 0.044 Uiso 1 1 calc R . .
C33 C 0.6963(6) 0.5073(6) 0.4038(5) 0.0346(17) Uani 1 1 d . . .
H33A H 0.7167 0.5814 0.4333 0.042 Uiso 1 1 calc R . .
H33B H 0.6121 0.4824 0.3854 0.042 Uiso 1 1 calc R . .
C34 C 0.7255(6) 0.4784(6) 0.5326(5) 0.0320(16) Uani 1 1 d . . .
H34A H 0.6414 0.4517 0.5134 0.038 Uiso 1 1 calc R . .
H34B H 0.7444 0.5518 0.5648 0.038 Uiso 1 1 calc R . .
C35 C 0.7918(6) 0.4254(6) 0.5889(5) 0.0324(16) Uani 1 1 d . . .
H35A H 0.7630 0.4283 0.6341 0.039 Uiso 1 1 calc R . .
H35B H 0.7812 0.3537 0.5552 0.039 Uiso 1 1 calc R . .
C36 C 0.9855(6) 0.4346(5) 0.6822(5) 0.0313(16) Uani 1 1 d . . .
H36A H 0.9757 0.3621 0.6514 0.038 Uiso 1 1 calc R . .
H36B H 0.9611 0.4410 0.7298 0.038 Uiso 1 1 calc R . .
C37 C 0.0128(7) -0.6413(6) -0.1016(5) 0.0365(17) Uani 1 1 d . . .
H37A H 0.0361 -0.7022 -0.0951 0.055 Uiso 1 1 calc R . .
H37B H -0.0570 -0.6604 -0.1529 0.055 Uiso 1 1 calc R . .
H37C H -0.0028 -0.6043 -0.0527 0.055 Uiso 1 1 calc R . .
C38 C 0.2040(6) -0.5369(6) -0.0301(4) 0.0346(17) Uani 1 1 d . . .
H38A H 0.2346 -0.5926 -0.0160 0.041 Uiso 1 1 calc R . .
H38B H 0.1817 -0.4991 0.0157 0.041 Uiso 1 1 calc R . .
C39 C 0.2972(7) -0.4665(5) -0.0376(5) 0.0337(17) Uani 1 1 d . . .
H39A H 0.2643 -0.4150 -0.0577 0.040 Uiso 1 1 calc R . .
H39B H 0.3608 -0.4313 0.0183 0.040 Uiso 1 1 calc R . .
C40 C 0.4368(6) -0.4627(6) -0.1000(5) 0.0353(17) Uani 1 1 d . . .
H40A H 0.4125 -0.4059 -0.1146 0.053 Uiso 1 1 calc R . .
H40B H 0.4614 -0.5030 -0.1428 0.053 Uiso 1 1 calc R . .
H40C H 0.5012 -0.4370 -0.0449 0.053 Uiso 1 1 calc R . .
C41 C 0.2081(7) -0.0929(6) -0.5901(6) 0.043(2) Uani 1 1 d . . .
H41A H 0.2200 -0.1388 -0.5582 0.065 Uiso 1 1 calc R . .
H41B H 0.2738 -0.0841 -0.6075 0.065 Uiso 1 1 calc R . .
C42 C 0.3107(6) 0.0553(5) -0.4625(5) 0.0306(16) Uani 1 1 d . . .
H42A H 0.3756 0.0653 -0.4805 0.037 Uiso 1 1 calc R . .
H42B H 0.3268 0.0130 -0.4277 0.037 Uiso 1 1 calc R . .
C43 C 0.2999(6) 0.1565(5) -0.4113(5) 0.0304(16) Uani 1 1 d . . .
H43A H 0.3755 0.1954 -0.3658 0.036 Uiso 1 1 calc R . .
H43B H 0.2745 0.1958 -0.4478 0.036 Uiso 1 1 calc R . .
C44 C 0.1997(6) 0.2331(5) -0.3239(5) 0.0285(15) Uani 1 1 d . . .
H44A H 0.1739 0.2741 -0.3588 0.034 Uiso 1 1 calc R . .
H44B H 0.2739 0.2725 -0.2768 0.034 Uiso 1 1 calc R . .
C45 C 0.1091(6) 0.2078(5) -0.2891(4) 0.0303(16) Uani 1 1 d . . .
H45A H 0.1305 0.1604 -0.2598 0.036 Uiso 1 1 calc R . .
H45B H 0.1049 0.2700 -0.2483 0.036 Uiso 1 1 calc R . .
C46 C -0.0956(7) 0.1385(6) -0.3323(5) 0.0410(19) Uani 1 1 d . . .
H46A H -0.1016 0.2006 -0.2925 0.061 Uiso 1 1 calc R . .
H46B H -0.0798 0.0899 -0.3033 0.061 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
O17A C47 O17C 121.0(8) . .
O17A C47 O17B 120.2(8) . .
O17C C47 O17B 118.7(8) . .
O17A C47 H49F 143.3 . .
O17C C47 H49F 24.5 . .
O17B C47 H49F 95.6 . .
C47 O17A H49A 109.4 . .
C47 O17A H49B 100.3 . .
H49A O17A H49B 89.1 . .
C47 O17A H49C 139.4 . .
H49A O17A H49C 87.8 . .
H49B O17A H49C 117.0 . .
C47 O17C N2 164.9(16) . 2_554
C47 O17C H49D 108.8 . .
N2 O17C H49D 66.9 2_554 .
C47 O17C H49F 96.4 . .
N2 O17C H49F 98.5 2_554 .
H49D O17C H49F 97.6 . .
O19 C49 H49A 109.9 . .
O19 C49 H49B 108.2 . .
H49A C49 H49B 109.5 . .
O19 C49 H49C 110.2 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C49 O19 H49F 143.1 . .
O18A C48 O18C 120.8(8) . .
O18A C48 O18B 119.4(8) . .
O18C C48 O18B 119.8(8) . .
C48 O18B H49D 154.2 . .
O19A C49A N2 160(2) . 2_554
O19A C49A H49D 111.7 . .
N2 C49A H49D 73.1 2_554 .
O19A C49A H49E 107.0 . .
N2 C49A H49E 54.2 2_554 .
H49D C49A H49E 109.5 . .
O19A C49A H49F 109.6 . .
N2 C49A H49F 85.7 2_554 .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C31 O7 C32 111.9(5) . .
C33 O8 C34 111.7(5) . .
C36 O9 C35 111.8(5) . .
C41 O10 C42 112.5(5) . .
C44 O11 C43 111.9(5) . .
C45 O12 C46 112.6(5) . .
C40 O13 C39 111.4(5) . .
C38 O14 C37 111.4(5) . .
O17C N2 C49A 38.2(10) 2_554 2_554
C2 C1 C6 120.8(6) . .
C2 C1 C10 120.2(5) . .
C6 C1 C10 118.9(6) . .
C1 C2 C3 120.3(6) . .
C1 C2 C7 119.3(5) . .
C3 C2 C7 120.3(6) . .
C2 C3 C4 119.5(6) . .
C2 C3 C17 120.8(5) . .
C4 C3 C17 119.7(5) . .
C5 C4 C3 119.1(5) . .
C5 C4 C8 119.6(5) . .
C3 C4 C8 121.3(5) . .
C4 C5 C6 121.8(5) . .
C4 C5 C24 121.1(5) . .
C6 C5 C24 117.1(5) . .
C5 C6 C1 118.4(6) . .
C5 C6 C9 121.0(6) . .
C1 C6 C9 120.5(6) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 117.8(6) . .
C15 C10 C1 121.7(6) . .
C11 C10 C1 120.4(6) . .
C12 C11 C10 120.6(6) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C11 C12 C13 121.2(6) . .
C11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C12 C13 C14 118.8(6) . .
C12 C13 C16 121.7(6) . .
C14 C13 C16 119.5(6) . .
C13 C14 C15 119.7(6) . .
C13 C14 H14A 120.1 . .
C15 C14 H14A 120.1 . .
C10 C15 C14 121.6(6) . .
C10 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
O2 C16 O1 123.7(6) . .
O2 C16 C13 121.3(6) . .
O1 C16 C13 115.0(6) . .
C22 C17 C18 118.5(6) . .
C22 C17 C3 119.9(5) . .
C18 C17 C3 121.6(6) . .
C17 C18 C19 120.3(6) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 121.0(6) . .
C20 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
C19 C20 C21 118.1(6) . .
C19 C20 C23 120.8(6) . .
C21 C20 C23 121.1(6) . .
C22 C21 C20 121.2(6) . .
C22 C21 H21A 119.4 . .
C20 C21 H21A 119.4 . .
C21 C22 C17 120.8(6) . .
C21 C22 H22A 119.6 . .
C17 C22 H22A 119.6 . .
O3 C23 O4 124.2(6) . .
O3 C23 C20 118.6(6) . .
O4 C23 C20 117.1(6) . .
C25 C24 C29 119.2(6) . .
C25 C24 C5 120.7(6) . .
C29 C24 C5 120.1(6) . .
C24 C25 C26 121.2(6) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C25 C26 C27 119.4(6) . .
C25 C26 H26A 120.3 . .
C27 C26 H26A 120.3 . .
C28 C27 C26 118.8(6) . .
C28 C27 C30 122.2(6) . .
C26 C27 C30 119.0(6) . .
C27 C28 C29 120.7(6) . .
C27 C28 H28A 119.6 . .
C29 C28 H28A 119.6 . .
C24 C29 C28 120.4(6) . .
C24 C29 H29A 119.8 . .
C28 C29 H29A 119.8 . .
O6 C30 O5 124.2(6) . .
O6 C30 C27 119.8(6) . .
O5 C30 C27 115.9(6) . .
O7 C31 C36 108.8(5) . 2_766
O7 C31 H31A 109.9 . .
C36 C31 H31A 109.9 2_766 .
O7 C31 H31B 109.9 . .
C36 C31 H31B 109.9 2_766 .
H31A C31 H31B 108.3 . .
O7 C32 C33 108.7(6) . .
O7 C32 H32A 109.9 . .
C33 C32 H32A 109.9 . .
O7 C32 H32B 109.9 . .
C33 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O8 C33 C32 109.4(6) . .
O8 C33 H33A 109.8 . .
C32 C33 H33A 109.8 . .
O8 C33 H33B 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
O8 C34 C35 109.0(6) . .
O8 C34 H34A 109.9 . .
C35 C34 H34A 109.9 . .
O8 C34 H34B 109.9 . .
C35 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
O9 C35 C34 107.6(5) . .
O9 C35 H35A 110.2 . .
C34 C35 H35A 110.2 . .
O9 C35 H35B 110.2 . .
C34 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
O9 C36 C31 108.8(5) . 2_766
O9 C36 H36A 109.9 . .
C31 C36 H36A 109.9 2_766 .
O9 C36 H36B 109.9 . .
C31 C36 H36B 109.9 2_766 .
H36A C36 H36B 108.3 . .
O14 C37 H37A 109.5 . .
O14 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O14 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O14 C38 C39 110.1(6) . .
O14 C38 H38A 109.6 . .
C39 C38 H38A 109.6 . .
O14 C38 H38B 109.6 . .
C39 C38 H38B 109.6 . .
H38A C38 H38B 108.2 . .
O13 C39 C38 109.6(6) . .
O13 C39 H39A 109.8 . .
C38 C39 H39A 109.8 . .
O13 C39 H39B 109.8 . .
C38 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
O13 C40 H40A 109.5 . .
O13 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O13 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O10 C41 C46 109.2(6) . 2_554
O10 C41 H41A 109.8 . .
C46 C41 H41A 109.8 2_554 .
O10 C41 H41B 109.8 . .
C46 C41 H41B 109.8 2_554 .
H41A C41 H41B 108.3 . .
O10 C42 C43 109.6(5) . .
O10 C42 H42A 109.8 . .
C43 C42 H42A 109.8 . .
O10 C42 H42B 109.8 . .
C43 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
O11 C43 C42 108.7(5) . .
O11 C43 H43A 110.0 . .
C42 C43 H43A 110.0 . .
O11 C43 H43B 110.0 . .
C42 C43 H43B 110.0 . .
H43A C43 H43B 108.3 . .
O11 C44 C45 108.4(5) . .
O11 C44 H44A 110.0 . .
C45 C44 H44A 110.0 . .
O11 C44 H44B 110.0 . .
C45 C44 H44B 110.0 . .
H44A C44 H44B 108.4 . .
O12 C45 C44 108.3(6) . .
O12 C45 H45A 110.0 . .
C44 C45 H45A 110.0 . .
O12 C45 H45B 110.0 . .
C44 C45 H45B 110.0 . .
H45A C45 H45B 108.4 . .
O12 C46 C41 108.6(6) . 2_554
O12 C46 H46A 110.0 . .
C41 C46 H46A 110.0 2_554 .
O12 C46 H46B 110.0 . .
C41 C46 H46B 110.0 2_554 .
H46A C46 H46B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C47 O17A 1.250(9) .
C47 O17C 1.257(9) .
C47 O17B 1.265(9) .
C47 H49F 1.4558 .
O17A H49A 1.2942 .
O17A H49B 0.9041 .
O17A H49C 0.9347 .
O17C N2 1.790(18) 2_554
O17C H49D 1.3671 .
O17C H49F 0.6073 .
C49 O19 1.464(8) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
O19 H49F 1.4710 .
C48 O18A 1.261(9) .
C48 O18C 1.261(9) .
C48 O18B 1.265(9) .
O18B H49D 0.5596 .
C49A O19A 1.452(9) .
C49A N2 1.80(2) 2_554
C49A H49D 0.9600 .
C49A H49E 0.9600 .
C49A H49F 0.9600 .
O1 C16 1.296(8) .
O2 C16 1.227(8) .
O3 C23 1.248(8) .
O4 C23 1.260(8) .
O5 C30 1.300(8) .
O6 C30 1.246(8) .
O7 C31 1.429(8) .
O7 C32 1.437(8) .
O8 C33 1.420(8) .
O8 C34 1.423(8) .
O9 C36 1.430(8) .
O9 C35 1.447(8) .
O10 C41 1.427(8) .
O10 C42 1.440(8) .
O11 C44 1.428(8) .
O11 C43 1.448(7) .
O12 C45 1.421(8) .
O12 C46 1.443(8) .
O13 C40 1.417(8) .
O13 C39 1.426(8) .
O14 C38 1.404(8) .
O14 C37 1.424(8) .
N2 O17C 1.790(18) 2_554
N2 C49A 1.80(2) 2_554
C1 C2 1.396(9) .
C1 C6 1.415(9) .
C1 C10 1.490(9) .
C2 C3 1.408(9) .
C2 C7 1.520(8) .
C3 C4 1.426(8) .
C3 C17 1.501(9) .
C4 C5 1.399(9) .
C4 C8 1.529(8) .
C5 C6 1.404(9) .
C5 C24 1.518(8) .
C6 C9 1.506(9) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.376(9) .
C10 C11 1.409(9) .
C11 C12 1.375(9) .
C11 H11A 0.9300 .
C12 C13 1.384(9) .
C12 H12A 0.9300 .
C13 C14 1.391(9) .
C13 C16 1.498(9) .
C14 C15 1.399(9) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C17 C22 1.391(9) .
C17 C18 1.393(9) .
C18 C19 1.396(9) .
C18 H18A 0.9300 .
C19 C20 1.386(9) .
C19 H19A 0.9300 .
C20 C21 1.393(9) .
C20 C23 1.497(9) .
C21 C22 1.376(9) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C24 C25 1.381(9) .
C24 C29 1.391(9) .
C25 C26 1.383(9) .
C25 H25A 0.9300 .
C26 C27 1.430(9) .
C26 H26A 0.9300 .
C27 C28 1.375(9) .
C27 C30 1.491(9) .
C28 C29 1.396(9) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C31 C36 1.492(10) 2_766
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.496(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.506(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C31 1.492(10) 2_766
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.500(10) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C46 1.495(12) 2_554
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.485(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.506(9) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C41 1.495(12) 2_554
C46 H46A 0.9700 .
C46 H46B 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_4
O17A C47 O17C N2 -30(6) 2_554
O17B C47 O17C N2 150(6) 2_554
C6 C1 C2 C3 -1.7(9) .
C10 C1 C2 C3 178.3(6) .
C6 C1 C2 C7 176.3(6) .
C10 C1 C2 C7 -3.7(9) .
C1 C2 C3 C4 0.9(9) .
C7 C2 C3 C4 -177.1(6) .
C1 C2 C3 C17 179.2(6) .
C7 C2 C3 C17 1.2(9) .
C2 C3 C4 C5 1.3(9) .
C17 C3 C4 C5 -177.0(5) .
C2 C3 C4 C8 -178.2(6) .
C17 C3 C4 C8 3.5(9) .
C3 C4 C5 C6 -2.8(9) .
C8 C4 C5 C6 176.8(6) .
C3 C4 C5 C24 178.5(6) .
C8 C4 C5 C24 -1.9(9) .
C4 C5 C6 C1 2.0(9) .
C24 C5 C6 C1 -179.3(6) .
C4 C5 C6 C9 -175.4(6) .
C24 C5 C6 C9 3.3(9) .
C2 C1 C6 C5 0.3(9) .
C10 C1 C6 C5 -179.8(6) .
C2 C1 C6 C9 177.7(6) .
C10 C1 C6 C9 -2.3(9) .
C2 C1 C10 C15 -72.6(8) .
C6 C1 C10 C15 107.4(7) .
C2 C1 C10 C11 105.3(7) .
C6 C1 C10 C11 -74.7(8) .
C15 C10 C11 C12 4.5(10) .
C1 C10 C11 C12 -173.5(6) .
C10 C11 C12 C13 -3.8(10) .
C11 C12 C13 C14 -0.2(10) .
C11 C12 C13 C16 179.5(6) .
C12 C13 C14 C15 3.3(9) .
C16 C13 C14 C15 -176.3(6) .
C11 C10 C15 C14 -1.3(10) .
C1 C10 C15 C14 176.7(6) .
C13 C14 C15 C10 -2.6(10) .
C12 C13 C16 O2 176.4(6) .
C14 C13 C16 O2 -3.9(9) .
C12 C13 C16 O1 -5.5(9) .
C14 C13 C16 O1 174.1(6) .
C2 C3 C17 C22 -118.5(7) .
C4 C3 C17 C22 59.7(8) .
C2 C3 C17 C18 61.3(8) .
C4 C3 C17 C18 -120.5(6) .
C22 C17 C18 C19 -0.3(8) .
C3 C17 C18 C19 179.9(5) .
C17 C18 C19 C20 0.5(8) .
C18 C19 C20 C21 0.1(8) .
C18 C19 C20 C23 -178.9(5) .
C19 C20 C21 C22 -1.0(9) .
C23 C20 C21 C22 178.0(5) .
C20 C21 C22 C17 1.2(9) .
C18 C17 C22 C21 -0.6(8) .
C3 C17 C22 C21 179.2(5) .
C19 C20 C23 O3 5.6(8) .
C21 C20 C23 O3 -173.3(5) .
C19 C20 C23 O4 -174.5(5) .
C21 C20 C23 O4 6.6(8) .
C4 C5 C24 C25 80.9(8) .
C6 C5 C24 C25 -97.8(7) .
C4 C5 C24 C29 -100.1(7) .
C6 C5 C24 C29 81.2(8) .
C29 C24 C25 C26 -4.8(10) .
C5 C24 C25 C26 174.2(6) .
C24 C25 C26 C27 3.4(10) .
C25 C26 C27 C28 -0.9(10) .
C25 C26 C27 C30 -178.9(6) .
C26 C27 C28 C29 -0.2(10) .
C30 C27 C28 C29 177.7(6) .
C25 C24 C29 C28 3.7(10) .
C5 C24 C29 C28 -175.3(6) .
C27 C28 C29 C24 -1.2(10) .
C28 C27 C30 O6 7.0(9) .
C26 C27 C30 O6 -175.0(6) .
C28 C27 C30 O5 -175.0(6) .
C26 C27 C30 O5 2.9(8) .
C32 O7 C31 C36 176.7(5) 2_766
C31 O7 C32 C33 -178.4(6) .
C34 O8 C33 C32 -177.3(6) .
O7 C32 C33 O8 -65.2(8) .
C33 O8 C34 C35 179.1(6) .
C36 O9 C35 C34 178.9(6) .
O8 C34 C35 O9 68.0(7) .
C35 O9 C36 C31 177.9(6) 2_766
C37 O14 C38 C39 -177.4(6) .
C40 O13 C39 C38 -174.9(6) .
O14 C38 C39 O13 -67.3(7) .
C42 O10 C41 C46 -177.3(6) 2_554
C41 O10 C42 C43 179.0(6) .
C44 O11 C43 C42 179.7(6) .
O10 C42 C43 O11 67.8(7) .
C43 O11 C44 C45 179.5(6) .
C46 O12 C45 C44 -177.9(6) .
O11 C44 C45 O12 -67.2(7) .
C45 O12 C46 C41 179.0(6) 2_554
