#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:26:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/68/4036879.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_4036879
loop_
_publ_author_name
'Krivec, Marko'
'Perdih, Franc'
'Košmrlj, Janez'
'Kočevar, Marijan'
_publ_section_title
;
 Regioselective Hydrolysis and Transesterification of Dimethyl
 3-Benzamidophthalates Assisted by a Neighboring Amide Group.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5732
_journal_page_last               5739
_journal_paper_doi               10.1021/acs.joc.6b00765
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C52 H58 K2 N2 O17'
_chemical_formula_sum            'C52 H58 K2 N2 O17'
_chemical_formula_weight         1061.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.578(4)
_cell_angle_beta                 103.373(3)
_cell_angle_gamma                110.690(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8093(6)
_cell_length_b                   15.1888(8)
_cell_length_c                   15.3003(5)
_cell_measurement_reflns_used    8062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6950
_cell_measurement_theta_min      3.2400
_cell_volume                     2691.3(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro; Oxford Diffraction, 2013'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         12319
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0717P)²+0.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8102
_reflns_number_total             12319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b00765_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2691.3(2)
_cod_database_code               4036879
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.952
_exptl_absorpt_special_details
;
408 frames in 7 runs of ω scans. Crystal-detector distance = 55.0 mm. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
K1 K 0.83838(4) 0.35794(4) 0.39671(4) 0.05599(15) Uani 1 1 d . .
K2 K 0.76756(4) 0.39984(5) 0.65175(4) 0.05757(16) Uani 1 1 d . .
N1 N 0.53053(15) 0.55037(15) 0.40617(14) 0.0489(4) Uani 1 1 d . .
N2 N 0.95466(17) 0.62746(17) 1.04386(15) 0.0570(5) Uani 1 1 d . .
O1 O 0.67886(14) 0.37662(14) 0.45384(12) 0.0575(4) Uani 1 1 d . .
O2 O 0.68368(14) 0.53680(14) 0.51058(13) 0.0657(5) Uani 1 1 d . .
O3 O 0.63588(14) 0.21934(14) 0.24473(14) 0.0642(4) Uani 1 1 d . .
O4 O 0.51617(15) 0.14723(15) 0.29847(18) 0.0783(6) Uani 1 1 d . .
O5 O -0.00864(16) 0.0617(2) -0.21711(15) 0.1012(8) Uani 1 1 d . .
O6 O 0.40830(13) 0.59461(13) 0.34356(12) 0.0581(4) Uani 1 1 d . .
O7 O 1.03494(13) 0.62423(13) 1.31202(12) 0.0579(4) Uani 1 1 d . .
O8 O 1.08052(14) 0.73025(14) 1.24510(13) 0.0652(5) Uani 1 1 d . .
O9 O 0.82928(15) 0.49576(16) 1.32510(14) 0.0683(5) Uani 1 1 d . .
O10 O 0.87186(16) 0.66773(16) 1.36818(13) 0.0660(5) Uani 1 1 d . .
O11 O 0.27538(16) 0.13816(16) 0.68685(15) 0.0811(6) Uani 1 1 d . .
O12 O 0.88613(15) 0.53646(16) 0.86585(12) 0.0728(5) Uani 1 1 d . .
C1 C 0.50876(17) 0.28063(18) 0.26262(17) 0.0458(5) Uani 1 1 d . .
C2 C 0.54489(16) 0.38610(17) 0.34410(15) 0.0416(5) Uani 1 1 d . .
C3 C 0.48964(16) 0.44134(17) 0.32805(16) 0.0428(5) Uani 1 1 d . .
C4 C 0.39889(17) 0.38780(18) 0.23528(16) 0.0474(5) Uani 1 1 d . .
H4 H 0.3603 0.4230 0.2265 0.057 Uiso 1 1 calc R U
C5 C 0.36488(17) 0.28369(18) 0.15608(16) 0.0472(5) Uani 1 1 d . .
C6 C 0.42179(18) 0.22941(18) 0.16727(17) 0.0498(5) Uani 1 1 d . .
C7 C 0.56527(19) 0.21741(19) 0.27108(19) 0.0539(6) Uani 1 1 d . .
C8 C 0.64323(18) 0.4365(2) 0.44390(17) 0.0475(5) Uani 1 1 d . .
C9 C 0.26629(18) 0.22883(19) 0.05741(17) 0.0527(5) Uani 1 1 d . .
C10 C 0.2661(2) 0.2583(2) -0.0171(2) 0.0653(7) Uani 1 1 d . .
H10 H 0.3279 0.3156 -0.0050 0.078 Uiso 1 1 calc R U
C11 C 0.1762(2) 0.2050(2) -0.1097(2) 0.0706(7) Uani 1 1 d . .
H11 H 0.1783 0.2262 -0.1591 0.085 Uiso 1 1 calc R U
C12 C 0.0847(2) 0.1214(2) -0.12828(19) 0.0692(7) Uani 1 1 d . .
C13 C 0.0820(2) 0.0911(3) -0.0548(2) 0.0855(10) Uani 1 1 d . .
H13 H 0.0193 0.0351 -0.0666 0.103 Uiso 1 1 calc R U
C14 C 0.1728(2) 0.1439(3) 0.0370(2) 0.0761(8) Uani 1 1 d . .
H14 H 0.1706 0.1217 0.0857 0.091 Uiso 1 1 calc R U
C15 C -0.0039(3) 0.0734(4) -0.3041(2) 0.1052(12) Uani 1 1 d . .
H15A H 0.0198 0.1485 -0.2850 0.158 Uiso 1 1 calc R U
H15B H -0.0735 0.0276 -0.3614 0.158 Uiso 1 1 calc R U
H15C H 0.0450 0.0521 -0.3245 0.158 Uiso 1 1 calc R U
C16 C 0.3932(2) 0.1217(2) 0.0769(2) 0.0691(7) Uani 1 1 d . .
H16A H 0.3713 0.1221 0.0130 0.104 Uiso 1 1 calc R U
H16B H 0.3359 0.0632 0.0734 0.104 Uiso 1 1 calc R U
H16C H 0.4542 0.1111 0.0869 0.104 Uiso 1 1 calc R U
C17 C 0.49331(17) 0.62050(18) 0.40891(17) 0.0468(5) Uani 1 1 d . .
C18 C 0.56726(18) 0.73737(18) 0.49626(17) 0.0489(5) Uani 1 1 d . .
C19 C 0.6521(2) 0.7690(2) 0.58412(19) 0.0620(6) Uani 1 1 d . .
H19 H 0.6631 0.7163 0.5941 0.074 Uiso 1 1 calc R U
C20 C 0.7209(2) 0.8792(2) 0.6574(2) 0.0775(8) Uani 1 1 d . .
H20 H 0.7777 0.9000 0.7163 0.093 Uiso 1 1 calc R U
C21 C 0.7058(3) 0.9577(2) 0.6438(2) 0.0803(8) Uani 1 1 d . .
H21 H 0.7534 1.0315 0.6923 0.096 Uiso 1 1 calc R U
C22 C 0.6207(3) 0.9272(2) 0.5587(2) 0.0783(8) Uani 1 1 d . .
H22 H 0.6092 0.9803 0.5501 0.094 Uiso 1 1 calc R U
C23 C 0.5519(2) 0.8176(2) 0.4854(2) 0.0659(7) Uani 1 1 d . .
H23 H 0.4941 0.7976 0.4277 0.079 Uiso 1 1 calc R U
C24 C 0.5600(3) 0.0788(3) 0.3077(4) 0.1217(15) Uani 1 1 d . .
H24A H 0.5554 0.0327 0.2410 0.183 Uiso 1 1 calc R U
H24B H 0.5206 0.0341 0.3306 0.183 Uiso 1 1 calc R U
H24C H 0.6334 0.1239 0.3577 0.183 Uiso 1 1 calc R U
C25 C 0.81665(18) 0.54275(18) 1.19193(17) 0.0476(5) Uani 1 1 d . .
C26 C 0.89900(18) 0.59078(18) 1.16719(16) 0.0465(5) Uani 1 1 d . .
C27 C 0.87215(19) 0.57234(18) 1.06515(17) 0.0492(5) Uani 1 1 d . .
C28 C 0.76673(19) 0.5016(2) 0.99033(18) 0.0534(6) Uani 1 1 d . .
H28 H 0.7497 0.4880 0.9223 0.064 Uiso 1 1 calc R U
C29 C 0.68674(18) 0.45127(19) 1.01524(17) 0.0492(5) Uani 1 1 d . .
C30 C 0.71043(19) 0.47491(19) 1.11864(18) 0.0510(5) Uani 1 1 d . .
C31 C 0.84118(19) 0.5642(2) 1.30122(18) 0.0528(6) Uani 1 1 d . .
C32 C 1.01334(19) 0.65393(19) 1.24726(16) 0.0490(5) Uani 1 1 d . .
C33 C 0.57716(18) 0.3716(2) 0.92969(18) 0.0521(5) Uani 1 1 d . .
C34 C 0.5232(2) 0.2652(2) 0.9095(2) 0.0655(7) Uani 1 1 d . .
H34 H 0.5553 0.2443 0.9517 0.079 Uiso 1 1 calc R U
C35 C 0.4239(2) 0.1902(2) 0.8286(2) 0.0721(8) Uani 1 1 d . .
H35 H 0.3897 0.1195 0.8166 0.087 Uiso 1 1 calc R U
C36 C 0.3744(2) 0.2190(2) 0.7651(2) 0.0606(6) Uani 1 1 d . .
C37 C 0.4266(2) 0.3232(2) 0.7830(2) 0.0704(7) Uani 1 1 d . .
H37 H 0.3945 0.3436 0.7402 0.084 Uiso 1 1 calc R U
C38 C 0.5268(2) 0.3980(2) 0.8644(2) 0.0668(7) Uani 1 1 d . .
H38 H 0.5611 0.4682 0.8754 0.080 Uiso 1 1 calc R U
C39 C 0.2259(3) 0.1603(3) 0.6142(3) 0.0933(10) Uani 1 1 d . .
H39A H 0.2149 0.2204 0.6497 0.140 Uiso 1 1 calc R U
H39B H 0.1584 0.0966 0.5628 0.140 Uiso 1 1 calc R U
H39C H 0.2705 0.1789 0.5804 0.140 Uiso 1 1 calc R U
C40 C 0.6240(2) 0.4302(3) 1.1510(2) 0.0698(7) Uani 1 1 d . .
H40A H 0.6189 0.3649 1.1498 0.105 Uiso 1 1 calc R U
H40B H 0.5571 0.4133 1.1034 0.105 Uiso 1 1 calc R U
H40C H 0.6412 0.4839 1.2204 0.105 Uiso 1 1 calc R U
C41 C 0.95818(19) 0.6098(2) 0.95144(17) 0.0523(5) Uani 1 1 d . .
C42 C 1.06252(18) 0.68883(18) 0.96348(17) 0.0488(5) Uani 1 1 d . .
C43 C 1.1241(2) 0.7956(2) 1.0476(2) 0.0686(7) Uani 1 1 d . .
H43 H 1.0996 0.8210 1.0975 0.082 Uiso 1 1 calc R U
C44 C 1.2215(3) 0.8640(2) 1.0576(2) 0.0815(9) Uani 1 1 d . .
H44 H 1.2624 0.9354 1.1142 0.098 Uiso 1 1 calc R U
C45 C 1.2582(2) 0.8270(2) 0.9837(2) 0.0745(8) Uani 1 1 d . .
H45 H 1.3242 0.8729 0.9908 0.089 Uiso 1 1 calc R U
C46 C 1.1969(2) 0.7221(2) 0.8999(2) 0.0646(7) Uani 1 1 d . .
H46 H 1.2213 0.6972 0.8497 0.078 Uiso 1 1 calc R U
C47 C 1.0995(2) 0.6533(2) 0.88934(18) 0.0552(6) Uani 1 1 d . .
H47 H 1.0583 0.5825 0.8318 0.066 Uiso 1 1 calc R U
C48 C 0.8976(3) 0.6968(3) 1.4764(2) 0.0929(10) Uani 1 1 d . .
H48A H 0.8365 0.6516 1.4809 0.139 Uiso 1 1 calc R U
H48B H 0.9177 0.7723 1.5180 0.139 Uiso 1 1 calc R U
H48C H 0.9558 0.6855 1.5018 0.139 Uiso 1 1 calc R U
H1 H 0.589(3) 0.575(3) 0.458(3) 0.139 Uiso 1 1 d . U
H2 H 1.019(3) 0.683(3) 1.108(3) 0.139 Uiso 1 1 d . U
O13 O 0.70891(17) 0.21775(19) 0.67294(18) 0.0804(6) Uani 1 1 d D .
H13A H 0.7696(18) 0.228(3) 0.692(3) 0.121 Uiso 1 1 d D U
C49 C 0.6763(3) 0.2270(3) 0.7537(3) 0.1007(11) Uani 1 1 d . .
H49A H 0.7368 0.2796 0.8200 0.151 Uiso 1 1 calc R U
H49B H 0.6456 0.1572 0.7489 0.151 Uiso 1 1 calc R U
H49C H 0.6242 0.2506 0.7474 0.151 Uiso 1 1 calc R U
O14 O 0.8262(2) 0.22663(18) 0.49111(16) 0.0928(7) Uani 1 1 d D .
H14A H 0.867(3) 0.273(3) 0.5577(16) 0.139 Uiso 1 1 d D U
C50 C 0.8094(4) 0.1237(3) 0.4730(3) 0.1233(15) Uani 1 1 d . .
H50A H 0.7925 0.0777 0.4010 0.185 Uiso 1 1 calc R U
H50B H 0.7514 0.0914 0.4885 0.185 Uiso 1 1 calc R U
H50C H 0.8729 0.1312 0.5170 0.185 Uiso 1 1 calc R U
O15 O 0.9000(4) 0.2119(4) 0.2921(3) 0.1822(16) Uani 1 1 d . .
H15 H 0.8812 0.2238 0.3399 0.273 Uiso 1 1 calc R U
C51 C 0.8448(6) 0.1016(4) 0.2205(4) 0.184(3) Uani 1 1 d . .
H51A H 0.7701 0.0743 0.2032 0.276 Uiso 1 1 calc R U
H51B H 0.8697 0.0643 0.2498 0.276 Uiso 1 1 calc R U
H51C H 0.8561 0.0890 0.1585 0.276 Uiso 1 1 calc R U
O16 O 0.86350(18) 0.6238(2) 0.67226(15) 0.0917(7) Uani 1 1 d D .
H16 H 0.808(2) 0.594(3) 0.618(2) 0.138 Uiso 1 1 d D U
C52 C 0.8730(3) 0.7099(3) 0.7567(3) 0.0997(11) Uani 1 1 d . .
H52A H 0.8149 0.6839 0.7746 0.150 Uiso 1 1 calc R U
H52B H 0.8713 0.7639 0.7394 0.150 Uiso 1 1 calc R U
H52C H 0.9393 0.7421 0.8151 0.150 Uiso 1 1 calc R U
O17 O 1.03238(15) 0.48425(16) 0.39619(14) 0.0647(5) Uani 1 1 d D .
H17A H 1.014(3) 0.507(3) 0.358(2) 0.097 Uiso 1 1 d D U
H17B H 1.055(3) 0.442(2) 0.369(2) 0.097 Uiso 1 1 d D U
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'
K K 0.2009 0.2494 '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
O3 K1 O9 83.72(6) . 1_554
O3 K1 O17 146.88(6) . 2_766
O9 K1 O17 97.39(6) 1_554 2_766
O3 K1 O1 64.04(5) . .
O9 K1 O1 85.76(5) 1_554 .
O17 K1 O1 82.98(5) 2_766 .
O3 K1 O17 132.57(6) . .
O9 K1 O17 66.13(5) 1_554 .
O17 K1 O17 75.82(6) 2_766 .
O1 K1 O17 141.65(6) . .
O3 K1 O14 94.23(6) . .
O9 K1 O14 169.49(7) 1_554 .
O17 K1 O14 78.69(6) 2_766 .
O1 K1 O14 84.09(7) . .
O17 K1 O14 121.49(7) . .
O3 K1 C7 18.20(5) . .
O9 K1 C7 86.12(6) 1_554 .
O17 K1 C7 128.70(6) 2_766 .
O1 K1 C7 46.08(5) . .
O17 K1 C7 146.41(6) . .
O14 K1 C7 88.79(7) . .
O3 K1 K2 97.70(4) . .
O9 K1 K2 116.19(4) 1_554 .
O17 K1 K2 52.04(4) 2_766 .
O1 K1 K2 42.88(3) . .
O17 K1 K2 127.86(4) . .
O14 K1 K2 53.77(5) . .
C7 K1 K2 80.48(4) . .
O3 K1 K1 163.30(5) . 2_766
O9 K1 K1 79.61(4) 1_554 2_766
O17 K1 K1 38.61(4) 2_766 2_766
O1 K1 K1 115.37(4) . 2_766
O17 K1 K1 37.21(4) . 2_766
O14 K1 K1 102.35(5) . 2_766
C7 K1 K1 157.84(5) . 2_766
K2 K1 K1 90.653(18) . 2_766
O6 K2 O13 91.50(6) 2_666 .
O6 K2 O12 94.10(6) 2_666 .
O13 K2 O12 90.77(6) . .
O6 K2 O1 80.85(5) 2_666 .
O13 K2 O1 120.21(6) . .
O12 K2 O1 148.57(6) . .
O6 K2 O7 165.10(5) 2_666 2_767
O13 K2 O7 76.70(6) . 2_767
O12 K2 O7 77.22(6) . 2_767
O1 K2 O7 112.85(5) . 2_767
O6 K2 O16 91.72(5) 2_666 .
O13 K2 O16 168.86(6) . .
O12 K2 O16 78.37(6) . .
O1 K2 O16 70.85(5) . .
O7 K2 O16 98.25(5) 2_767 .
O6 K2 O17 139.50(5) 2_666 2_766
O13 K2 O17 128.34(6) . 2_766
O12 K2 O17 92.46(5) . 2_766
O1 K2 O17 73.13(5) . 2_766
O7 K2 O17 54.06(4) 2_767 2_766
O16 K2 O17 50.80(5) . 2_766
O6 K2 O14 136.20(6) 2_666 .
O13 K2 O14 71.68(6) . .
O12 K2 O14 125.25(6) . .
O1 K2 O14 74.28(5) . .
O7 K2 O14 48.65(5) 2_767 .
O16 K2 O14 112.61(6) . .
O17 K2 O14 64.74(6) 2_766 .
O6 K2 K1 122.49(4) 2_666 .
O13 K2 K1 113.21(5) . .
O12 K2 K1 133.74(4) . .
O1 K2 K1 41.66(4) . .
O7 K2 K1 71.30(3) 2_767 .
O16 K2 K1 73.70(4) . .
O17 K2 K1 41.48(3) 2_766 .
O14 K2 K1 43.20(4) . .
O6 K2 H13A 106.8(5) 2_666 .
O13 K2 H13A 16.2(4) . .
O12 K2 H13A 84.5(8) . .
O1 K2 H13A 126.8(8) . .
O7 K2 H13A 60.8(5) 2_767 .
O16 K2 H13A 155.6(5) . .
O17 K2 H13A 113.6(5) 2_766 .
O14 K2 H13A 64.3(8) . .
K1 K2 H13A 107.5(8) . .
O6 K2 H14A 148.5(6) 2_666 .
O13 K2 H14A 70.5(8) . .
O12 K2 H14A 111.3(5) . .
O1 K2 H14A 86.2(6) . .
O7 K2 H14A 34.7(5) 2_767 .
O16 K2 H14A 111.0(8) . .
O17 K2 H14A 60.5(8) 2_766 .
O14 K2 H14A 14.0(5) . .
K1 K2 H14A 50.2(7) . .
H13A K2 H14A 59.6(11) . .
O6 K2 H16 83.1(7) 2_666 .
O13 K2 H16 174.1(5) . .
O12 K2 H16 92.2(5) . .
O1 K2 H16 56.5(5) . .
O7 K2 H16 109.0(7) 2_767 .
O16 K2 H16 15.7(4) . .
O17 K2 H16 56.7(8) 2_766 .
O14 K2 H16 110.6(8) . .
K1 K2 H16 68.1(8) . .
H13A K2 H16 169.7(8) . .
H14A K2 H16 113.1(12) . .
C17 N1 C3 129.36(18) . .
C17 N1 H1 117(3) . .
C3 N1 H1 113(3) . .
C41 N2 C27 130.2(2) . .
C41 N2 H2 118(2) . .
C27 N2 H2 111(2) . .
C8 O1 K1 123.98(14) . .
C8 O1 K2 121.01(14) . .
K1 O1 K2 95.46(5) . .
C7 O3 K1 116.77(16) . .
C7 O4 C24 116.6(2) . .
C12 O5 C15 117.0(3) . .
C17 O6 K2 135.27(15) . 2_666
C32 O7 K2 116.17(14) . 2_767
C31 O9 K1 170.44(17) . 1_556
C31 O10 C48 115.8(2) . .
C36 O11 C39 117.9(2) . .
C41 O12 K2 162.28(16) . .
C6 C1 C2 122.8(2) . .
C6 C1 C7 115.6(2) . .
C2 C1 C7 121.54(19) . .
C1 C2 C3 117.83(18) . .
C1 C2 C8 118.74(19) . .
C3 C2 C8 123.40(19) . .
C4 C3 N1 122.46(19) . .
C4 C3 C2 119.45(19) . .
N1 C3 C2 118.07(18) . .
C5 C4 C3 121.5(2) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 120.3(2) . .
C4 C5 C9 119.7(2) . .
C6 C5 C9 120.0(2) . .
C1 C6 C5 117.9(2) . .
C1 C6 C16 121.2(2) . .
C5 C6 C16 120.7(2) . .
O3 C7 O4 124.2(2) . .
O3 C7 C1 125.2(2) . .
O4 C7 C1 110.0(2) . .
O3 C7 K1 45.03(12) . .
O4 C7 K1 115.45(15) . .
C1 C7 K1 118.23(14) . .
O1 C8 O2 124.3(2) . .
O1 C8 C2 117.7(2) . .
O2 C8 C2 117.94(19) . .
C10 C9 C14 117.5(2) . .
C10 C9 C5 121.9(2) . .
C14 C9 C5 120.6(2) . .
C9 C10 C11 121.8(2) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C12 C11 C10 119.8(3) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 O5 125.3(3) . .
C11 C12 C13 119.7(2) . .
O5 C12 C13 115.0(3) . .
C12 C13 C14 120.0(3) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C9 C14 C13 121.1(3) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
O5 C15 H15A 109.5 . .
O5 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O5 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C6 C16 H16A 109.5 . .
C6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O6 C17 N1 124.1(2) . .
O6 C17 C18 120.8(2) . .
N1 C17 C18 115.03(19) . .
C23 C18 C19 118.4(2) . .
C23 C18 C17 117.7(2) . .
C19 C18 C17 123.9(2) . .
C18 C19 C20 120.1(2) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.6(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 119.7(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 120.0(3) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C18 C23 C22 121.2(3) . .
C18 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
O4 C24 H24A 109.5 . .
O4 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O4 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 122.65(19) . .
C30 C25 C31 117.4(2) . .
C26 C25 C31 119.9(2) . .
C25 C26 C27 118.1(2) . .
C25 C26 C32 119.81(18) . .
C27 C26 C32 121.9(2) . .
C28 C27 N2 123.08(19) . .
C28 C27 C26 119.6(2) . .
N2 C27 C26 117.3(2) . .
C29 C28 C27 121.4(2) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 119.9(2) . .
C28 C29 C33 118.28(19) . .
C30 C29 C33 121.8(2) . .
C25 C30 C29 118.1(2) . .
C25 C30 C40 120.4(2) . .
C29 C30 C40 121.5(2) . .
O9 C31 O10 123.6(2) . .
O9 C31 C25 124.6(2) . .
O10 C31 C25 111.64(19) . .
O8 C32 O7 124.1(2) . .
O8 C32 C26 119.28(19) . .
O7 C32 C26 116.7(2) . .
C38 C33 C34 116.9(2) . .
C38 C33 C29 121.8(2) . .
C34 C33 C29 121.2(2) . .
C35 C34 C33 121.6(2) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C36 120.4(2) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
O11 C36 C37 125.2(2) . .
O11 C36 C35 115.8(2) . .
C37 C36 C35 119.0(2) . .
C36 C37 C38 120.1(2) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C33 C38 C37 122.0(2) . .
C33 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
O11 C39 H39A 109.5 . .
O11 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O11 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C30 C40 H40A 109.5 . .
C30 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C30 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O12 C41 N2 124.8(2) . .
O12 C41 C42 122.0(2) . .
N2 C41 C42 113.1(2) . .
C47 C42 C43 118.9(2) . .
C47 C42 C41 118.7(2) . .
C43 C42 C41 122.4(2) . .
C44 C43 C42 120.4(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 120.2(3) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C46 C45 C44 119.6(3) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C45 C46 C47 120.5(2) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C46 C47 C42 120.4(2) . .
C46 C47 H47 119.8 . .
C42 C47 H47 119.8 . .
O10 C48 H48A 109.5 . .
O10 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O10 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 O13 K2 114.1(2) . .
C49 O13 H13A 110(3) . .
K2 O13 H13A 92(3) . .
O13 C49 H49A 109.5 . .
O13 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O13 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C50 O14 K1 143.7(2) . .
C50 O14 K2 129.5(2) . .
K1 O14 K2 83.03(6) . .
C50 O14 H14A 107(3) . .
K1 O14 H14A 105(3) . .
K2 O14 H14A 56(3) . .
O14 C50 H50A 109.5 . .
O14 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O14 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 O15 H15 109.5 . .
O15 C51 H51A 109.5 . .
O15 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O15 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 O16 K2 117.8(2) . .
C52 O16 H16 113(3) . .
K2 O16 H16 84(3) . .
O16 C52 H52A 109.5 . .
O16 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O16 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
K1 O17 K1 104.18(6) 2_766 .
K1 O17 K2 86.48(5) 2_766 2_766
K1 O17 K2 169.33(7) . 2_766
K1 O17 H17A 115(2) 2_766 .
K1 O17 H17A 103(2) . .
K2 O17 H17A 71(2) 2_766 .
K1 O17 H17B 114(2) 2_766 .
K1 O17 H17B 108(2) . .
K2 O17 H17B 67(2) 2_766 .
H17A O17 H17B 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.7177(18) .
K1 O9 2.7373(16) 1_554
K1 O17 2.7513(19) 2_766
K1 O1 2.7684(18) .
K1 O17 2.839(2) .
K1 O14 2.859(2) .
K1 C7 3.430(2) .
K2 O6 2.6519(17) 2_666
K2 O13 2.762(2) .
K2 O12 2.7686(17) .
K2 O1 2.8340(15) .
K2 O7 3.0260(18) 2_767
K2 O16 3.041(3) .
K2 O17 3.275(2) 2_766
K2 O14 3.369(3) .
K2 H13A 2.91(4) .
K2 H14A 2.96(4) .
K2 H16 3.06(4) .
N1 C17 1.353(3) .
N1 C3 1.405(3) .
N1 H1 0.87(4) .
N2 C41 1.352(3) .
N2 C27 1.404(3) .
N2 H2 0.97(4) .
O1 C8 1.240(3) .
O2 C8 1.264(3) .
O3 C7 1.200(3) .
O4 C7 1.333(3) .
O4 C24 1.439(3) .
O5 C12 1.371(3) .
O5 C15 1.423(4) .
O6 C17 1.227(3) .
O6 K2 2.6518(17) 2_666
O7 C32 1.259(2) .
O7 K2 3.0260(18) 2_767
O8 C32 1.251(3) .
O9 C31 1.199(3) .
O9 K1 2.7372(16) 1_556
O10 C31 1.331(3) .
O10 C48 1.452(3) .
O11 C36 1.371(3) .
O11 C39 1.403(4) .
O12 C41 1.220(3) .
C1 C6 1.394(3) .
C1 C2 1.400(3) .
C1 C7 1.501(3) .
C2 C3 1.409(3) .
C2 C8 1.525(3) .
C3 C4 1.393(3) .
C4 C5 1.381(3) .
C4 H4 0.9300 .
C5 C6 1.397(3) .
C5 C9 1.503(3) .
C6 C16 1.507(3) .
C9 C10 1.375(3) .
C9 C14 1.382(3) .
C10 C11 1.386(3) .
C10 H10 0.9300 .
C11 C12 1.363(4) .
C11 H11 0.9300 .
C12 C13 1.373(4) .
C13 C14 1.387(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.505(3) .
C18 C23 1.378(3) .
C18 C19 1.383(3) .
C19 C20 1.387(4) .
C19 H19 0.9300 .
C20 C21 1.368(4) .
C20 H20 0.9300 .
C21 C22 1.365(4) .
C21 H21 0.9300 .
C22 C23 1.381(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C30 1.395(3) .
C25 C26 1.400(3) .
C25 C31 1.500(3) .
C26 C27 1.404(3) .
C26 C32 1.509(3) .
C27 C28 1.395(3) .
C28 C29 1.388(3) .
C28 H28 0.9300 .
C29 C30 1.404(3) .
C29 C33 1.492(3) .
C30 C40 1.510(3) .
C33 C38 1.374(3) .
C33 C34 1.392(3) .
C34 C35 1.373(4) .
C34 H34 0.9300 .
C35 C36 1.376(4) .
C35 H35 0.9300 .
C36 C37 1.372(4) .
C37 C38 1.383(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.500(3) .
C42 C47 1.379(3) .
C42 C43 1.388(3) .
C43 C44 1.378(4) .
C43 H43 0.9300 .
C44 C45 1.379(4) .
C44 H44 0.9300 .
C45 C46 1.370(4) .
C45 H45 0.9300 .
C46 C47 1.378(4) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
O13 C49 1.404(4) .
O13 H13A 0.811(18) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
O14 C50 1.394(4) .
O14 H14A 0.873(19) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
O15 C51 1.373(6) .
O15 H15 0.8200 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
O16 C52 1.375(4) .
O16 H16 0.836(19) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
O17 K1 2.7513(19) 2_766
O17 K2 3.275(2) 2_766
O17 H17A 0.821(18) .
O17 H17B 0.848(18) .
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
N1 H1 O2 0.87(4) 1.83(4) 2.578(2) 143(4) .
N2 H2 O8 0.97(4) 1.81(4) 2.644(2) 143(3) .
O13 H13A O8 0.811(18) 1.952(19) 2.759(3) 173(4) 2_767
O14 H14A O7 0.873(19) 1.79(2) 2.653(3) 171(4) 2_767
O15 H15 O14 0.82 2.62 3.422(5) 167.8 .
O16 H16 O2 0.836(19) 1.796(19) 2.629(2) 175(5) .
O17 H17A O7 0.821(18) 2.11(2) 2.872(2) 154(3) 1_554
O17 H17A O9 0.821(18) 2.60(3) 3.044(3) 115(3) 1_554
O17 H17B O16 0.848(18) 1.88(2) 2.717(3) 167(4) 2_766
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
C6 C1 C2 C3 0.5(3) .
C7 C1 C2 C3 177.51(19) .
C6 C1 C2 C8 -177.79(19) .
C7 C1 C2 C8 -0.8(3) .
C17 N1 C3 C4 1.0(4) .
C17 N1 C3 C2 179.3(2) .
C1 C2 C3 C4 3.4(3) .
C8 C2 C3 C4 -178.43(19) .
C1 C2 C3 N1 -175.02(18) .
C8 C2 C3 N1 3.2(3) .
N1 C3 C4 C5 174.8(2) .
C2 C3 C4 C5 -3.5(3) .
C3 C4 C5 C6 -0.3(3) .
C3 C4 C5 C9 179.8(2) .
C2 C1 C6 C5 -4.2(3) .
C7 C1 C6 C5 178.6(2) .
C2 C1 C6 C16 172.6(2) .
C7 C1 C6 C16 -4.6(3) .
C4 C5 C6 C1 4.1(3) .
C9 C5 C6 C1 -176.0(2) .
C4 C5 C6 C16 -172.7(2) .
C9 C5 C6 C16 7.1(3) .
K1 O3 C7 O4 -93.2(3) .
K1 O3 C7 C1 96.5(2) .
C24 O4 C7 O3 7.2(4) .
C24 O4 C7 C1 178.8(3) .
C24 O4 C7 K1 -44.2(3) .
C6 C1 C7 O3 87.0(3) .
C2 C1 C7 O3 -90.2(3) .
C6 C1 C7 O4 -84.4(3) .
C2 C1 C7 O4 98.3(2) .
C6 C1 C7 K1 139.91(16) .
C2 C1 C7 K1 -37.3(3) .
K1 O1 C8 O2 -86.0(3) .
K2 O1 C8 O2 36.7(3) .
K1 O1 C8 C2 93.3(2) .
K2 O1 C8 C2 -144.04(14) .
C1 C2 C8 O1 -9.1(3) .
C3 C2 C8 O1 172.8(2) .
C1 C2 C8 O2 170.3(2) .
C3 C2 C8 O2 -7.9(3) .
C4 C5 C9 C10 75.0(3) .
C6 C5 C9 C10 -104.8(3) .
C4 C5 C9 C14 -107.0(3) .
C6 C5 C9 C14 73.1(3) .
C14 C9 C10 C11 -0.4(4) .
C5 C9 C10 C11 177.6(2) .
C9 C10 C11 C12 0.5(4) .
C10 C11 C12 O5 -179.1(3) .
C10 C11 C12 C13 0.4(5) .
C15 O5 C12 C11 12.6(5) .
C15 O5 C12 C13 -166.9(3) .
C11 C12 C13 C14 -1.3(5) .
O5 C12 C13 C14 178.2(3) .
C10 C9 C14 C13 -0.5(4) .
C5 C9 C14 C13 -178.6(3) .
C12 C13 C14 C9 1.4(5) .
K2 O6 C17 N1 121.7(2) 2_666
K2 O6 C17 C18 -61.8(3) 2_666
C3 N1 C17 O6 6.8(4) .
C3 N1 C17 C18 -169.9(2) .
O6 C17 C18 C23 -17.2(3) .
N1 C17 C18 C23 159.6(2) .
O6 C17 C18 C19 165.8(2) .
N1 C17 C18 C19 -17.4(3) .
C23 C18 C19 C20 -1.6(4) .
C17 C18 C19 C20 175.4(2) .
C18 C19 C20 C21 -0.1(5) .
C19 C20 C21 C22 1.7(5) .
C20 C21 C22 C23 -1.7(5) .
C19 C18 C23 C22 1.7(4) .
C17 C18 C23 C22 -175.5(3) .
C21 C22 C23 C18 0.0(5) .
C30 C25 C26 C27 2.2(3) .
C31 C25 C26 C27 -177.4(2) .
C30 C25 C26 C32 -173.8(2) .
C31 C25 C26 C32 6.5(3) .
C41 N2 C27 C28 -15.3(4) .
C41 N2 C27 C26 164.8(2) .
C25 C26 C27 C28 -4.3(3) .
C32 C26 C27 C28 171.6(2) .
C25 C26 C27 N2 175.5(2) .
C32 C26 C27 N2 -8.5(3) .
N2 C27 C28 C29 -178.0(2) .
C26 C27 C28 C29 1.9(4) .
C27 C28 C29 C30 2.8(4) .
C27 C28 C29 C33 -176.4(2) .
C26 C25 C30 C29 2.4(3) .
C31 C25 C30 C29 -178.0(2) .
C26 C25 C30 C40 -176.7(2) .
C31 C25 C30 C40 2.9(3) .
C28 C29 C30 C25 -4.9(3) .
C33 C29 C30 C25 174.3(2) .
C28 C29 C30 C40 174.2(2) .
C33 C29 C30 C40 -6.6(4) .
C48 O10 C31 O9 3.9(4) .
C48 O10 C31 C25 -179.9(2) .
C30 C25 C31 O9 64.9(3) .
C26 C25 C31 O9 -115.5(3) .
C30 C25 C31 O10 -111.3(2) .
C26 C25 C31 O10 68.4(3) .
K2 O7 C32 O8 -45.4(3) 2_767
K2 O7 C32 C26 133.60(17) 2_767
C25 C26 C32 O8 -151.5(2) .
C27 C26 C32 O8 32.7(3) .
C25 C26 C32 O7 29.5(3) .
C27 C26 C32 O7 -146.4(2) .
C28 C29 C33 C38 -52.2(3) .
C30 C29 C33 C38 128.5(3) .
C28 C29 C33 C34 124.8(3) .
C30 C29 C33 C34 -54.5(3) .
C38 C33 C34 C35 -0.5(4) .
C29 C33 C34 C35 -177.7(3) .
C33 C34 C35 C36 -0.3(5) .
C39 O11 C36 C37 4.9(4) .
C39 O11 C36 C35 -174.2(3) .
C34 C35 C36 O11 -179.9(3) .
C34 C35 C36 C37 0.9(5) .
O11 C36 C37 C38 -179.8(3) .
C35 C36 C37 C38 -0.8(5) .
C34 C33 C38 C37 0.7(4) .
C29 C33 C38 C37 177.9(3) .
C36 C37 C38 C33 -0.1(5) .
K2 O12 C41 N2 179.8(4) .
K2 O12 C41 C42 -1.8(8) .
C27 N2 C41 O12 -2.0(4) .
C27 N2 C41 C42 179.5(2) .
O12 C41 C42 C47 -30.9(3) .
N2 C41 C42 C47 147.6(2) .
O12 C41 C42 C43 150.4(3) .
N2 C41 C42 C43 -31.0(3) .
C47 C42 C43 C44 -1.2(4) .
C41 C42 C43 C44 177.5(3) .
C42 C43 C44 C45 0.2(5) .
C43 C44 C45 C46 0.7(5) .
C44 C45 C46 C47 -0.5(4) .
C45 C46 C47 C42 -0.5(4) .
C43 C42 C47 C46 1.3(4) .
C41 C42 C47 C46 -177.4(2) .
