#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:44:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202270.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_7202270
loop_
_publ_author_name
'Suwinska, Kinga'
'Coleman, Anthony W.'
_publ_section_title
;
 Structure of the kanamycin--calix[4]arene di-O-phosphonate salt
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1302
_journal_paper_doi               10.1039/b808568d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
'2(C28 H22 O10 P2 2+), C18 H40 N4 O11 4+, 4(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C78 H106 N4 O38 P4'
_chemical_formula_weight         1831.55
_chemical_name_common            cole02
_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                 106.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6530(10)
_cell_length_b                   13.4462(5)
_cell_length_c                   19.2990(10)
_cell_measurement_reflns_used    24074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.97
_cell_volume                     4142.9(4)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaApexII
_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  0.081
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24074
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.937
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         11487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1013P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.152
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                7787
_reflns_number_total             11487
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b808568d.txt
_cod_data_source_block           cole02
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7202270
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
P1A P 0.68361(11) 0.67207(12) 0.65534(10) 0.0369(5) Uani 1 1 d . . .
P2A P 0.71442(14) 1.19669(16) 0.54656(13) 0.0604(6) Uani 1 1 d . . .
O1A O 0.7544(3) 0.9657(3) 0.7148(3) 0.0453(12) Uani 1 1 d . . .
H1A H 0.7471 0.9039 0.7114 0.068 Uiso 1 1 calc R . .
O2A O 0.8263(3) 0.8939(4) 0.5862(3) 0.0531(14) Uani 1 1 d . . .
H2A H 0.8127 0.9540 0.5754 0.080 Uiso 1 1 d R . .
O3A O 0.7584(3) 0.7565(3) 0.6707(2) 0.0383(11) Uani 1 1 d . . .
O4A O 0.7037(3) 0.6004(3) 0.5987(2) 0.0411(12) Uani 1 1 d . . .
O5A O 0.6881(3) 0.6200(3) 0.7245(2) 0.0448(12) Uani 1 1 d . . .
O6A O 0.6069(3) 0.7294(3) 0.6195(3) 0.0470(13) Uani 1 1 d . . .
O7A O 0.7720(3) 1.1086(3) 0.5958(3) 0.0519(14) Uani 1 1 d . . .
O8A O 0.6380(3) 1.1422(4) 0.5062(3) 0.0646(16) Uani 1 1 d . . .
O9A O 0.7065(4) 1.2816(4) 0.5934(4) 0.0780(19) Uani 1 1 d . . .
O10A O 0.7655(4) 1.2355(6) 0.4960(4) 0.114(3) Uani 1 1 d . . .
C1A C 0.8387(4) 0.7378(4) 0.7177(4) 0.0352(16) Uani 1 1 d . . .
C2A C 0.9008(5) 0.7022(5) 0.6885(4) 0.0442(19) Uani 1 1 d . . .
C3A C 0.9794(5) 0.6836(5) 0.7359(6) 0.057(2) Uani 1 1 d . . .
H3A H 1.0229 0.6597 0.7174 0.069 Uiso 1 1 calc R . .
C4A C 0.9953(5) 0.6991(5) 0.8089(5) 0.052(2) Uani 1 1 d . . .
H4A H 1.0487 0.6827 0.8404 0.062 Uiso 1 1 calc R . .
C5A C 0.9345(5) 0.7384(5) 0.8372(4) 0.0454(19) Uani 1 1 d . . .
H5A H 0.9469 0.7508 0.8876 0.054 Uiso 1 1 calc R . .
C6A C 0.8543(4) 0.7600(4) 0.7911(4) 0.0346(17) Uani 1 1 d . . .
C7A C 0.7904(4) 0.8090(5) 0.8216(4) 0.0393(18) Uani 1 1 d . . .
H7A1 H 0.7885 0.7732 0.8659 0.047 Uiso 1 1 calc R . .
H7A2 H 0.7345 0.8031 0.7861 0.047 Uiso 1 1 calc R . .
C8A C 0.7904(4) 0.9908(5) 0.7858(4) 0.0362(17) Uani 1 1 d . . .
C9A C 0.8085(4) 0.9174(5) 0.8396(4) 0.0349(16) Uani 1 1 d . . .
C10A C 0.8448(5) 0.9489(5) 0.9110(4) 0.049(2) Uani 1 1 d . . .
H10A H 0.8606 0.9006 0.9483 0.059 Uiso 1 1 calc R . .
C11A C 0.8581(5) 1.0479(5) 0.9285(4) 0.049(2) Uani 1 1 d . . .
H11A H 0.8807 1.0677 0.9774 0.059 Uiso 1 1 calc R . .
C12A C 0.8385(4) 1.1174(5) 0.8746(4) 0.0432(18) Uani 1 1 d . . .
H12A H 0.8469 1.1856 0.8876 0.052 Uiso 1 1 calc R . .
C13A C 0.8073(4) 1.0939(5) 0.8026(4) 0.0444(19) Uani 1 1 d . . .
C14A C 0.7941(5) 1.1695(6) 0.7424(4) 0.054(2) Uani 1 1 d . . .
H14D H 0.7409 1.1552 0.7050 0.065 Uiso 1 1 calc R . .
H14E H 0.7900 1.2369 0.7618 0.065 Uiso 1 1 calc R . .
C15A C 0.8531(4) 1.1325(5) 0.6400(5) 0.047(2) Uani 1 1 d . . .
C16A C 0.8652(5) 1.1666(5) 0.7090(4) 0.0463(19) Uani 1 1 d . . .
C17A C 0.9467(5) 1.1917(5) 0.7480(4) 0.049(2) Uani 1 1 d . . .
H17A H 0.9565 1.2191 0.7950 0.059 Uiso 1 1 calc R . .
C18A C 1.0133(5) 1.1777(5) 0.7202(5) 0.0485(19) Uani 1 1 d . . .
H18D H 1.0681 1.1971 0.7472 0.058 Uiso 1 1 calc R . .
C19A C 0.9997(5) 1.1350(5) 0.6527(5) 0.054(2) Uani 1 1 d . . .
H19A H 1.0464 1.1233 0.6348 0.065 Uiso 1 1 calc R . .
C20A C 0.9200(5) 1.1085(5) 0.6097(4) 0.050(2) Uani 1 1 d . . .
C21A C 0.9087(5) 1.0566(6) 0.5400(5) 0.060(2) Uani 1 1 d . . .
H21C H 0.9370 1.0951 0.5100 0.072 Uiso 1 1 calc R . .
H21D H 0.8483 1.0540 0.5139 0.072 Uiso 1 1 calc R . .
C22A C 0.9022(5) 0.8739(6) 0.5727(4) 0.0460(19) Uani 1 1 d . . .
C23A C 0.9435(4) 0.9518(6) 0.5494(4) 0.0440(18) Uani 1 1 d . . .
C24A C 1.0190(5) 0.9301(6) 0.5354(4) 0.055(2) Uani 1 1 d . . .
H24A H 1.0494 0.9821 0.5210 0.066 Uiso 1 1 calc R . .
C25A C 1.0508(6) 0.8348(7) 0.5422(5) 0.063(2) Uani 1 1 d . . .
H25A H 1.1017 0.8210 0.5311 0.075 Uiso 1 1 calc R . .
C26A C 1.0078(6) 0.7589(6) 0.5655(5) 0.068(3) Uani 1 1 d . . .
H26A H 1.0305 0.6935 0.5713 0.081 Uiso 1 1 calc R . .
C27A C 0.9314(5) 0.7774(6) 0.5805(4) 0.055(2) Uani 1 1 d . . .
C28A C 0.8875(6) 0.6940(6) 0.6078(5) 0.064(2) Uani 1 1 d . . .
H28C H 0.9094 0.6293 0.5967 0.076 Uiso 1 1 calc R . .
H28D H 0.8268 0.6964 0.5827 0.076 Uiso 1 1 calc R . .
P1B P 0.34005(13) 0.01945(13) 0.98408(11) 0.0487(6) Uani 1 1 d . . .
P2B P 0.36944(12) 0.43380(14) 0.82396(11) 0.0463(5) Uani 1 1 d . . .
O1B O 0.2946(3) 0.1625(3) 0.7839(2) 0.0373(11) Uani 1 1 d . A .
H1B H 0.3031 0.2245 0.7812 0.056 Uiso 1 1 d R . .
O2B O 0.2155(3) 0.2647(3) 0.8979(2) 0.0399(12) Uani 1 1 d . A .
H2B H 0.2330 0.2085 0.9163 0.060 Uiso 1 1 d R . .
O3B O 0.2738(3) 0.0697(3) 0.9144(2) 0.0320(10) Uani 1 1 d . A .
O4B1 O 0.3380(4) 0.1044(5) 1.0470(4) 0.044(2) Uani 0.657(11) 1 d P A 1
O5B1 O 0.3008(5) -0.0713(6) 1.0065(5) 0.040(2) Uani 0.657(11) 1 d P A 1
O6B1 O 0.4211(5) 0.0246(9) 0.9770(5) 0.052(3) Uani 0.657(11) 1 d P A 1
O4B2 O 0.3668(8) -0.0826(8) 0.9468(7) 0.035(4) Uani 0.343(11) 1 d P A 2
O5B2 O 0.4137(10) 0.0879(13) 1.0017(11) 0.057(5) Uani 0.343(11) 1 d P A 2
O6B2 O 0.3056(11) -0.0163(14) 1.0411(9) 0.053(5) Uani 0.343(11) 1 d P A 2
O7B O 0.2894(3) 0.3601(3) 0.7997(2) 0.0382(11) Uani 1 1 d . A .
O8B O 0.4366(3) 0.3572(4) 0.8644(3) 0.0544(14) Uani 1 1 d . . .
O9B O 0.3907(4) 0.4722(4) 0.7579(3) 0.0612(15) Uani 1 1 d . . .
O10B O 0.3522(3) 0.5101(3) 0.8738(3) 0.0513(13) Uani 1 1 d . . .
C1B C 0.1996(4) 0.0262(4) 0.8749(4) 0.0342(16) Uani 1 1 d . . .
C2B C 0.1275(5) 0.0461(4) 0.8958(4) 0.0371(17) Uani 1 1 d . A .
C3B C 0.0521(4) 0.0027(5) 0.8552(4) 0.0408(17) Uani 1 1 d . . .
H3B H 0.0033 0.0118 0.8707 0.049 Uiso 1 1 calc R A .
C4B C 0.0460(5) -0.0519(5) 0.7947(4) 0.0412(18) Uani 1 1 d . A .
H4B H -0.0060 -0.0798 0.7681 0.049 Uiso 1 1 calc R . .
C5B C 0.1199(4) -0.0661(5) 0.7723(4) 0.0403(17) Uani 1 1 d . . .
H5B H 0.1167 -0.1033 0.7297 0.048 Uiso 1 1 calc R A .
C6B C 0.1961(4) -0.0266(4) 0.8115(4) 0.0311(16) Uani 1 1 d . A .
C7B C 0.2719(4) -0.0393(4) 0.7822(3) 0.0332(16) Uani 1 1 d . . .
H7B1 H 0.3229 -0.0162 0.8190 0.040 Uiso 1 1 calc R A .
H7B2 H 0.2792 -0.1107 0.7731 0.040 Uiso 1 1 calc R . .
C8B C 0.2697(4) 0.1225(5) 0.7154(4) 0.0343(16) Uani 1 1 d . . .
C9B C 0.2616(4) 0.0181(5) 0.7134(4) 0.0337(16) Uani 1 1 d . A .
C10B C 0.2407(4) -0.0274(5) 0.6458(4) 0.0413(18) Uani 1 1 d . . .
H10B H 0.2340 -0.0976 0.6428 0.050 Uiso 1 1 calc R A .
C11B C 0.2296(4) 0.0266(5) 0.5832(4) 0.0432(18) Uani 1 1 d . A .
H11B H 0.2172 -0.0066 0.5380 0.052 Uiso 1 1 calc R . .
C12B C 0.2363(4) 0.1285(5) 0.5860(4) 0.0374(17) Uani 1 1 d . . .
H12B H 0.2273 0.1653 0.5425 0.045 Uiso 1 1 calc R A .
C13B C 0.2561(4) 0.1787(5) 0.6525(4) 0.0370(16) Uani 1 1 d . A .
C14B C 0.2647(4) 0.2920(4) 0.6551(4) 0.0384(17) Uani 1 1 d . . .
H14A H 0.3201 0.3093 0.6883 0.046 Uiso 1 1 calc R A .
H14B H 0.2636 0.3160 0.6064 0.046 Uiso 1 1 calc R . .
C15B C 0.2104(4) 0.3812(4) 0.7496(4) 0.0358(17) Uani 1 1 d . . .
C16B C 0.1972(4) 0.3472(5) 0.6795(4) 0.0362(17) Uani 1 1 d . A .
C17B C 0.1201(5) 0.3604(5) 0.6313(4) 0.0401(18) Uani 1 1 d . . .
H17B H 0.1092 0.3374 0.5830 0.048 Uiso 1 1 calc R A .
C18B C 0.0574(5) 0.4081(5) 0.6541(4) 0.0449(19) Uani 1 1 d . A .
H18C H 0.0047 0.4207 0.6200 0.054 Uiso 1 1 calc R . .
C19B C 0.0706(5) 0.4370(5) 0.7247(4) 0.0469(19) Uani 1 1 d . . .
H19B H 0.0262 0.4662 0.7395 0.056 Uiso 1 1 calc R A .
C20B C 0.1482(5) 0.4238(4) 0.7746(4) 0.0395(18) Uani 1 1 d . A .
C21B C 0.1583(4) 0.4492(5) 0.8534(4) 0.0394(17) Uani 1 1 d . . .
H21A H 0.2185 0.4456 0.8804 0.047 Uiso 1 1 calc R A .
H21B H 0.1395 0.5185 0.8564 0.047 Uiso 1 1 calc R . .
C22B C 0.1405(4) 0.2853(4) 0.9099(4) 0.0333(16) Uani 1 1 d . . .
C23B C 0.1095(4) 0.3810(5) 0.8893(4) 0.0354(16) Uani 1 1 d . A .
C24B C 0.0357(4) 0.4093(5) 0.9010(4) 0.0385(17) Uani 1 1 d . . .
H24B H 0.0143 0.4740 0.8870 0.046 Uiso 1 1 calc R A .
C25B C -0.0086(4) 0.3454(5) 0.9330(4) 0.0418(18) Uani 1 1 d . A .
H25B H -0.0591 0.3664 0.9421 0.050 Uiso 1 1 calc R . .
C26B C 0.0227(4) 0.2489(5) 0.9515(3) 0.0370(17) Uani 1 1 d . . .
H26B H -0.0075 0.2047 0.9732 0.044 Uiso 1 1 calc R A .
C27B C 0.0962(4) 0.2165(5) 0.9392(4) 0.0368(17) Uani 1 1 d . A .
C28B C 0.1279(5) 0.1109(5) 0.9604(4) 0.0396(17) Uani 1 1 d . . .
H28A H 0.1857 0.1144 0.9929 0.048 Uiso 1 1 calc R A .
H28B H 0.0923 0.0794 0.9875 0.048 Uiso 1 1 calc R . .
O1C O 0.5972(3) 1.0266(3) 0.7649(2) 0.0402(11) Uani 1 1 d . . .
H10 H 0.6362 1.0124 0.7461 0.031(19) Uiso 1 1 d R . .
O2C O 0.5420(3) 1.1587(3) 0.6425(2) 0.0393(11) Uani 1 1 d . . .
O3C O 0.5090(3) 1.2301(3) 0.7410(2) 0.0364(11) Uani 1 1 d . . .
O4C O 0.6640(3) 1.4249(4) 0.7477(3) 0.0640(16) Uani 1 1 d . . .
H4O H 0.6609 1.4871 0.7395 0.096 Uiso 1 1 d R . .
O5C O 0.5307(4) 1.4715(3) 0.6119(3) 0.0613(15) Uani 1 1 d . . .
H5O H 0.4847 1.4935 0.6167 0.092 Uiso 1 1 d R . .
O6C O 0.4430(3) 1.2858(3) 0.5483(3) 0.0531(14) Uani 1 1 d . . .
H6O H 0.3926 1.3043 0.5301 0.080 Uiso 1 1 d R . .
O7C O 0.4949(3) 0.8473(3) 0.7561(2) 0.0356(11) Uani 1 1 d . . .
O8C O 0.6161(3) 0.8287(3) 0.8520(2) 0.0375(11) Uani 1 1 d . . .
O9C O 0.4424(3) 0.6664(3) 0.7696(2) 0.0479(13) Uani 1 1 d . . .
H9O H 0.4271 0.6102 0.7801 0.072 Uiso 1 1 calc R . .
O10C O 0.5113(3) 0.8493(3) 0.9952(2) 0.0409(12) Uani 1 1 d . . .
H10O H 0.5473 0.8464 1.0364 0.061 Uiso 1 1 d R . .
O11C O 0.6299(3) 1.0224(3) 0.9832(3) 0.0561(14) Uani 1 1 d . . .
H11O H 0.5823 1.0429 0.9579 0.084 Uiso 1 1 d R . .
N1C N 0.4484(4) 0.7506(4) 0.6219(3) 0.0449(15) Uani 1 1 d . . .
H1N3 H 0.4995 0.7326 0.6176 0.067 Uiso 1 1 calc R . .
H1N2 H 0.4078 0.7306 0.5819 0.067 Uiso 1 1 calc R . .
H1N1 H 0.4401 0.7212 0.6617 0.067 Uiso 1 1 calc R . .
N2C N 0.4642(4) 1.0848(5) 0.5094(3) 0.0587(18) Uani 1 1 d . . .
H2N2 H 0.5159 1.0742 0.5037 0.088 Uiso 1 1 calc R . .
H2N1 H 0.4578 1.1506 0.5173 0.088 Uiso 1 1 calc R . .
H2N3 H 0.4244 1.0652 0.4688 0.088 Uiso 1 1 calc R . .
N3C N 0.4473(4) 0.6680(4) 0.9282(3) 0.0505(16) Uani 1 1 d . . .
H3N3 H 0.4147 0.6246 0.8961 0.076 Uiso 1 1 calc R . .
H3N1 H 0.4168 0.6955 0.9556 0.076 Uiso 1 1 calc R . .
H3N2 H 0.4920 0.6351 0.9573 0.076 Uiso 1 1 calc R . .
N4C N 0.6149(4) 1.1836(4) 0.8728(3) 0.0482(16) Uani 1 1 d . . .
H4N1 H 0.5609 1.1662 0.8685 0.072 Uiso 1 1 calc R . .
H4N2 H 0.6447 1.1840 0.9203 0.072 Uiso 1 1 calc R . .
H4N3 H 0.6379 1.1390 0.8486 0.072 Uiso 1 1 calc R . .
C1C C 0.5238(4) 1.0057(5) 0.7065(4) 0.0388(17) Uani 1 1 d . . .
H1C H 0.4734 1.0321 0.7187 0.047 Uiso 1 1 calc R . .
C2C C 0.5152(4) 0.8918(4) 0.6963(4) 0.0344(17) Uani 1 1 d . . .
H2C H 0.5695 0.8639 0.6925 0.041 Uiso 1 1 calc R . .
C3C C 0.4450(5) 0.8621(5) 0.6291(4) 0.0407(18) Uani 1 1 d . . .
H3C H 0.3898 0.8810 0.6364 0.049 Uiso 1 1 calc R . .
C4C C 0.4543(5) 0.9143(4) 0.5597(4) 0.0417(18) Uani 1 1 d . . .
H4C1 H 0.5070 0.8932 0.5499 0.050 Uiso 1 1 calc R . .
H4C2 H 0.4067 0.8965 0.5175 0.050 Uiso 1 1 calc R . .
C5C C 0.4553(5) 1.0255(5) 0.5733(4) 0.0463(19) Uani 1 1 d . . .
H5C H 0.4022 1.0452 0.5841 0.056 Uiso 1 1 calc R . .
C6C C 0.5297(4) 1.0532(4) 0.6373(4) 0.0362(17) Uani 1 1 d . . .
H6C H 0.5805 1.0245 0.6270 0.043 Uiso 1 1 calc R . .
C7C C 0.4820(5) 1.2135(5) 0.6659(4) 0.0412(18) Uani 1 1 d . . .
H7C H 0.4281 1.1757 0.6535 0.049 Uiso 1 1 calc R . .
C8C C 0.4691(5) 1.3093(5) 0.6243(4) 0.0452(19) Uiso 1 1 d . . .
H8C H 0.4230 1.3470 0.6361 0.054 Uiso 1 1 calc R . .
C9C C 0.5469(5) 1.3731(5) 0.6439(4) 0.052(2) Uani 1 1 d . . .
H9C H 0.5903 1.3402 0.6252 0.063 Uiso 1 1 calc R . .
C10C C 0.5819(4) 1.3831(5) 0.7269(4) 0.0421(18) Uani 1 1 d . . .
H10C H 0.5434 1.4249 0.7461 0.051 Uiso 1 1 calc R . .
C11C C 0.5902(5) 1.2788(5) 0.7614(4) 0.0431(18) Uani 1 1 d . . .
H11C H 0.6313 1.2383 0.7444 0.052 Uiso 1 1 calc R . .
C12C C 0.6169(5) 1.2840(5) 0.8419(4) 0.0450(19) Uani 1 1 d . . .
H12C H 0.6743 1.3114 0.8589 0.054 Uiso 1 1 calc R . .
H12D H 0.5789 1.3288 0.8585 0.054 Uiso 1 1 calc R . .
C13C C 0.5553(4) 0.7805(4) 0.7981(4) 0.0375(17) Uani 1 1 d . . .
H13C H 0.5834 0.7461 0.7654 0.045 Uiso 1 1 calc R . .
C14C C 0.5077(4) 0.7029(5) 0.8285(4) 0.0423(18) Uani 1 1 d . . .
H14C H 0.5466 0.6468 0.8489 0.051 Uiso 1 1 calc R . .
C15C C 0.4773(4) 0.7477(5) 0.8884(4) 0.0357(16) Uani 1 1 d . . .
H15C H 0.4295 0.7934 0.8664 0.043 Uiso 1 1 calc R . .
C16C C 0.5449(4) 0.8060(5) 0.9427(4) 0.0356(17) Uani 1 1 d . . .
H16C H 0.5903 0.7588 0.9677 0.043 Uiso 1 1 calc R . .
C17C C 0.5821(4) 0.8833(4) 0.9020(4) 0.0319(16) Uani 1 1 d . . .
H17C H 0.5375 0.9302 0.8750 0.038 Uiso 1 1 calc R . .
C18C C 0.6543(4) 0.9399(5) 0.9493(4) 0.0439(18) Uani 1 1 d . . .
H18A H 0.6881 0.8946 0.9868 0.053 Uiso 1 1 calc R . .
H18B H 0.6904 0.9631 0.9196 0.053 Uiso 1 1 calc R . .
O1M O 0.6826(3) 0.2413(3) 0.0198(3) 0.0466(13) Uani 1 1 d . . .
H1M H 0.6838 0.2994 0.0041 0.070 Uiso 1 1 calc R . .
C1M C 0.7645(5) 0.2137(6) 0.0624(5) 0.057(2) Uani 1 1 d . . .
H1M1 H 0.8067 0.2502 0.0461 0.085 Uiso 1 1 d R . .
H1M2 H 0.7722 0.1421 0.0573 0.085 Uiso 1 1 d R . .
H1M3 H 0.7706 0.2295 0.1132 0.085 Uiso 1 1 d R . .
O2M O 0.7876(5) 0.4456(4) 0.6255(5) 0.112(3) Uani 1 1 d . . .
H2M H 0.7810 0.3900 0.6049 0.169 Uiso 1 1 d R . .
C2M C 0.8443(8) 0.4363(7) 0.6936(10) 0.149(7) Uani 1 1 d . . .
H2M1 H 0.8908 0.3934 0.6906 0.223 Uiso 1 1 calc R . .
H2M2 H 0.8162 0.4068 0.7269 0.223 Uiso 1 1 calc R . .
H2M3 H 0.8660 0.5021 0.7114 0.223 Uiso 1 1 calc R . .
O3M O 0.2512(4) 0.0807(5) 1.1335(3) 0.090(2) Uani 1 1 d . . .
H3M H 0.2661 0.1061 1.1749 0.135 Uiso 1 1 d R . .
C3M C 0.1832(9) 0.0051(10) 1.1306(9) 0.152(6) Uani 1 1 d . . .
H3M1 H 0.1763 -0.0376 1.0882 0.229 Uiso 1 1 calc R . .
H3M2 H 0.1304 0.0396 1.1273 0.229 Uiso 1 1 calc R . .
H3M3 H 0.1988 -0.0357 1.1745 0.229 Uiso 1 1 calc R . .
O4M O 0.7333(5) 0.1610(12) 0.3665(5) 0.205(7) Uani 1 1 d G . .
H4M H 0.7624 0.1951 0.4018 0.307 Uiso 1 1 d R . .
C4M C 0.7863(7) 0.1569(8) 0.3119(10) 0.164(8) Uani 1 1 d . . .
H4M1 H 0.7568 0.1924 0.2676 0.246 Uiso 1 1 calc R . .
H4M2 H 0.7947 0.0874 0.3003 0.246 Uiso 1 1 calc R . .
H4M3 H 0.8408 0.1884 0.3334 0.246 Uiso 1 1 calc R . .
O1W O 0.3792(6) 0.5353(6) 0.6338(4) 0.127(3) Uani 1 1 d . . .
H1WA H 0.3910 0.5507 0.6783 0.191 Uiso 1 1 d R . .
H1WB H 0.3287 0.5522 0.6140 0.191 Uiso 1 1 d R . .
O2W O 0.3317(4) 0.4417(5) 0.4995(4) 0.093(2) Uani 1 1 d G . .
H2WA H 0.3617 0.5281 0.5175 0.139 Uiso 1 1 d R . .
H2WB H 0.3587 0.4221 0.4508 0.139 Uiso 1 1 d R . .
O3W O 0.4607(3) 0.1056(4) 0.8637(3) 0.0551(14) Uani 1 1 d G . .
H3WA H 0.4252 0.1159 0.8230 0.083 Uiso 1 1 d R . .
H3WB H 0.4373 0.1194 0.8964 0.083 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O6A P1A O5A 118.6(3) . . ?
O6A P1A O4A 108.8(3) . . ?
O5A P1A O4A 111.7(3) . . ?
O6A P1A O3A 103.4(3) . . ?
O5A P1A O3A 108.7(3) . . ?
O4A P1A O3A 104.4(3) . . ?
O8A P2A O9A 119.2(4) . . ?
O8A P2A O10A 112.1(4) . . ?
O9A P2A O10A 106.4(4) . . ?
O8A P2A O7A 102.7(3) . . ?
O9A P2A O7A 109.8(3) . . ?
O10A P2A O7A 105.8(3) . . ?
C8A O1A H1A 109.5 . . ?
C22A O2A H2A 109.5 . . ?
C1A O3A P1A 121.5(4) . . ?
C15A O7A P2A 119.0(4) . . ?
C2A C1A C6A 122.5(6) . . ?
C2A C1A O3A 118.6(6) . . ?
C6A C1A O3A 118.8(6) . . ?
C3A C2A C1A 117.6(7) . . ?
C3A C2A C28A 119.9(8) . . ?
C1A C2A C28A 122.2(7) . . ?
C4A C3A C2A 121.2(8) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 120.9(7) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C6A 119.9(7) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C5A 117.7(7) . . ?
C1A C6A C7A 122.8(6) . . ?
C5A C6A C7A 119.5(7) . . ?
C6A C7A C9A 113.3(6) . . ?
C6A C7A H7A1 108.9 . . ?
C9A C7A H7A1 108.9 . . ?
C6A C7A H7A2 108.9 . . ?
C9A C7A H7A2 108.9 . . ?
H7A1 C7A H7A2 107.7 . . ?
O1A C8A C9A 120.5(5) . . ?
O1A C8A C13A 117.7(6) . . ?
C9A C8A C13A 121.7(6) . . ?
C8A C9A C10A 117.2(6) . . ?
C8A C9A C7A 121.5(6) . . ?
C10A C9A C7A 121.3(6) . . ?
C11A C10A C9A 121.8(8) . . ?
C11A C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
C12A C11A C10A 119.2(7) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C11A C12A C13A 123.4(7) . . ?
C11A C12A H12A 118.3 . . ?
C13A C12A H12A 118.3 . . ?
C12A C13A C8A 116.4(7) . . ?
C12A C13A C14A 123.5(7) . . ?
C8A C13A C14A 120.0(7) . . ?
C16A C14A C13A 110.7(6) . . ?
C16A C14A H14D 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C16A C14A H14E 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 108.1 . . ?
C16A C15A O7A 120.9(7) . . ?
C16A C15A C20A 123.8(7) . . ?
O7A C15A C20A 115.0(7) . . ?
C15A C16A C17A 117.3(7) . . ?
C15A C16A C14A 120.7(7) . . ?
C17A C16A C14A 121.9(7) . . ?
C18A C17A C16A 121.7(8) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C19A 119.4(8) . . ?
C17A C18A H18D 120.3 . . ?
C19A C18A H18D 120.3 . . ?
C18A C19A C20A 122.6(8) . . ?
C18A C19A H19A 118.7 . . ?
C20A C19A H19A 118.7 . . ?
C19A C20A C15A 114.7(8) . . ?
C19A C20A C21A 120.9(8) . . ?
C15A C20A C21A 124.4(7) . . ?
C20A C21A C23A 112.7(6) . . ?
C20A C21A H21C 109.1 . . ?
C23A C21A H21C 109.1 . . ?
C20A C21A H21D 109.1 . . ?
C23A C21A H21D 109.1 . . ?
H21C C21A H21D 107.8 . . ?
C27A C22A O2A 118.2(7) . . ?
C27A C22A C23A 123.4(7) . . ?
O2A C22A C23A 118.3(7) . . ?
C24A C23A C22A 117.5(7) . . ?
C24A C23A C21A 120.5(7) . . ?
C22A C23A C21A 122.0(7) . . ?
C25A C24A C23A 121.3(8) . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C26A 119.6(8) . . ?
C24A C25A H25A 120.2 . . ?
C26A C25A H25A 120.2 . . ?
C25A C26A C27A 121.0(8) . . ?
C25A C26A H26A 119.5 . . ?
C27A C26A H26A 119.5 . . ?
C22A C27A C26A 117.1(7) . . ?
C22A C27A C28A 123.1(7) . . ?
C26A C27A C28A 119.7(8) . . ?
C27A C28A C2A 111.1(6) . . ?
C27A C28A H28C 109.4 . . ?
C2A C28A H28C 109.4 . . ?
C27A C28A H28D 109.4 . . ?
C2A C28A H28D 109.4 . . ?
H28C C28A H28D 108.0 . . ?
O6B1 P1B O6B2 133.5(8) . . ?
O6B1 P1B O5B2 40.3(7) . . ?
O6B2 P1B O5B2 120.3(13) . . ?
O6B1 P1B O5B1 125.4(6) . . ?
O6B2 P1B O5B1 38.8(7) . . ?
O5B2 P1B O5B1 146.1(7) . . ?
O6B1 P1B O3B 110.3(4) . . ?
O6B2 P1B O3B 116.1(7) . . ?
O5B2 P1B O3B 104.6(6) . . ?
O5B1 P1B O3B 109.1(3) . . ?
O6B1 P1B O4B2 67.3(7) . . ?
O6B2 P1B O4B2 105.4(9) . . ?
O5B2 P1B O4B2 107.6(10) . . ?
O5B1 P1B O4B2 69.4(6) . . ?
O3B P1B O4B2 100.8(5) . . ?
O6B1 P1B O4B1 104.9(5) . . ?
O6B2 P1B O4B1 65.5(9) . . ?
O5B2 P1B O4B1 66.3(9) . . ?
O5B1 P1B O4B1 104.2(5) . . ?
O3B P1B O4B1 99.6(3) . . ?
O4B2 P1B O4B1 159.6(5) . . ?
O10B P2B O9B 116.4(3) . . ?
O10B P2B O8B 112.0(3) . . ?
O9B P2B O8B 110.1(3) . . ?
O10B P2B O7B 108.3(3) . . ?
O9B P2B O7B 109.7(3) . . ?
O8B P2B O7B 98.9(3) . . ?
C8B O1B H1B 109.5 . . ?
C22B O2B H2B 109.5 . . ?
C1B O3B P1B 124.8(4) . . ?
C15B O7B P2B 126.9(4) . . ?
O3B C1B C2B 117.8(6) . . ?
O3B C1B C6B 120.2(6) . . ?
C2B C1B C6B 121.6(6) . . ?
C1B C2B C3B 117.6(6) . . ?
C1B C2B C28B 122.9(6) . . ?
C3B C2B C28B 119.4(6) . . ?
C4B C3B C2B 122.8(7) . . ?
C4B C3B H3B 118.6 . . ?
C2B C3B H3B 118.6 . . ?
C3B C4B C5B 118.2(7) . . ?
C3B C4B H4B 120.9 . . ?
C5B C4B H4B 120.9 . . ?
C6B C5B C4B 121.2(7) . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B H5B 119.4 . . ?
C5B C6B C1B 118.4(6) . . ?
C5B C6B C7B 118.6(6) . . ?
C1B C6B C7B 123.0(6) . . ?
C9B C7B C6B 111.7(5) . . ?
C9B C7B H7B1 109.3 . . ?
C6B C7B H7B1 109.3 . . ?
C9B C7B H7B2 109.3 . . ?
C6B C7B H7B2 109.3 . . ?
H7B1 C7B H7B2 107.9 . . ?
O1B C8B C13B 123.7(6) . . ?
O1B C8B C9B 114.5(6) . . ?
C13B C8B C9B 121.8(6) . . ?
C10B C9B C8B 117.3(6) . . ?
C10B C9B C7B 122.5(6) . . ?
C8B C9B C7B 120.1(6) . . ?
C11B C10B C9B 121.7(6) . . ?
C11B C10B H10B 119.1 . . ?
C9B C10B H10B 119.1 . . ?
C12B C11B C10B 120.2(7) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 120.7(7) . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B H12B 119.6 . . ?
C8B C13B C12B 118.2(6) . . ?
C8B C13B C14B 121.4(6) . . ?
C12B C13B C14B 120.3(6) . . ?
C16B C14B C13B 115.1(6) . . ?
C16B C14B H14A 108.5 . . ?
C13B C14B H14A 108.5 . . ?
C16B C14B H14B 108.5 . . ?
C13B C14B H14B 108.5 . . ?
H14A C14B H14B 107.5 . . ?
C16B C15B C20B 123.4(7) . . ?
C16B C15B O7B 117.3(6) . . ?
C20B C15B O7B 119.0(6) . . ?
C17B C16B C15B 118.6(7) . . ?
C17B C16B C14B 119.0(6) . . ?
C15B C16B C14B 122.3(6) . . ?
C16B C17B C18B 119.2(7) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C19B C18B C17B 121.2(7) . . ?
C19B C18B H18C 119.4 . . ?
C17B C18B H18C 119.4 . . ?
C18B C19B C20B 120.6(7) . . ?
C18B C19B H19B 119.7 . . ?
C20B C19B H19B 119.7 . . ?
C19B C20B C15B 116.9(7) . . ?
C19B C20B C21B 118.9(7) . . ?
C15B C20B C21B 124.1(6) . . ?
C23B C21B C20B 113.5(5) . . ?
C23B C21B H21A 108.9 . . ?
C20B C21B H21A 108.9 . . ?
C23B C21B H21B 108.9 . . ?
C20B C21B H21B 108.9 . . ?
H21A C21B H21B 107.7 . . ?
O2B C22B C27B 123.2(6) . . ?
O2B C22B C23B 114.9(6) . . ?
C27B C22B C23B 121.9(6) . . ?
C24B C23B C22B 119.0(6) . . ?
C24B C23B C21B 122.1(6) . . ?
C22B C23B C21B 118.9(6) . . ?
C23B C24B C25B 121.3(6) . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B C26B 118.6(6) . . ?
C24B C25B H25B 120.7 . . ?
C26B C25B H25B 120.7 . . ?
C27B C26B C25B 122.0(6) . . ?
C27B C26B H26B 119.0 . . ?
C25B C26B H26B 119.0 . . ?
C26B C27B C22B 117.1(6) . . ?
C26B C27B C28B 120.1(6) . . ?
C22B C27B C28B 122.7(6) . . ?
C2B C28B C27B 113.1(6) . . ?
C2B C28B H28A 109.0 . . ?
C27B C28B H28A 109.0 . . ?
C2B C28B H28B 109.0 . . ?
C27B C28B H28B 109.0 . . ?
H28A C28B H28B 107.8 . . ?
C1C O1C H10 101.7 . . ?
C7C O2C C6C 116.0(5) . . ?
C7C O3C C11C 110.5(5) . . ?
C10C O4C H4O 109.5 . . ?
C9C O5C H5O 109.5 . . ?
C8C O6C H6O 109.5 . . ?
C13C O7C C2C 115.9(5) . . ?
C13C O8C C17C 113.2(5) . . ?
C14C O9C H9O 109.5 . . ?
C16C O10C H10O 109.5 . . ?
C18C O11C H11O 109.4 . . ?
C3C N1C H1N3 109.5 . . ?
C3C N1C H1N2 109.5 . . ?
H1N3 N1C H1N2 109.5 . . ?
C3C N1C H1N1 109.5 . . ?
H1N3 N1C H1N1 109.5 . . ?
H1N2 N1C H1N1 109.5 . . ?
C5C N2C H2N2 109.5 . . ?
C5C N2C H2N1 109.5 . . ?
H2N2 N2C H2N1 109.5 . . ?
C5C N2C H2N3 109.5 . . ?
H2N2 N2C H2N3 109.5 . . ?
H2N1 N2C H2N3 109.5 . . ?
C15C N3C H3N3 109.5 . . ?
C15C N3C H3N1 109.5 . . ?
H3N3 N3C H3N1 109.5 . . ?
C15C N3C H3N2 109.5 . . ?
H3N3 N3C H3N2 109.5 . . ?
H3N1 N3C H3N2 109.5 . . ?
C12C N4C H4N1 109.5 . . ?
C12C N4C H4N2 109.5 . . ?
H4N1 N4C H4N2 109.5 . . ?
C12C N4C H4N3 109.5 . . ?
H4N1 N4C H4N3 109.5 . . ?
H4N2 N4C H4N3 109.5 . . ?
O1C C1C C6C 110.9(5) . . ?
O1C C1C C2C 108.8(5) . . ?
C6C C1C C2C 109.5(6) . . ?
O1C C1C H1C 109.2 . . ?
C6C C1C H1C 109.2 . . ?
C2C C1C H1C 109.2 . . ?
O7C C2C C3C 106.0(5) . . ?
O7C C2C C1C 110.4(5) . . ?
C3C C2C C1C 112.8(5) . . ?
O7C C2C H2C 109.2 . . ?
C3C C2C H2C 109.2 . . ?
C1C C2C H2C 109.2 . . ?
N1C C3C C2C 107.3(5) . . ?
N1C C3C C4C 110.6(6) . . ?
C2C C3C C4C 111.8(6) . . ?
N1C C3C H3C 109.0 . . ?
C2C C3C H3C 109.0 . . ?
C4C C3C H3C 109.0 . . ?
C5C C4C C3C 107.1(6) . . ?
C5C C4C H4C1 110.3 . . ?
C3C C4C H4C1 110.3 . . ?
C5C C4C H4C2 110.3 . . ?
C3C C4C H4C2 110.3 . . ?
H4C1 C4C H4C2 108.5 . . ?
N2C C5C C4C 112.2(6) . . ?
N2C C5C C6C 106.7(6) . . ?
C4C C5C C6C 110.3(6) . . ?
N2C C5C H5C 109.2 . . ?
C4C C5C H5C 109.2 . . ?
C6C C5C H5C 109.2 . . ?
O2C C6C C1C 113.7(5) . . ?
O2C C6C C5C 111.4(5) . . ?
C1C C6C C5C 111.8(5) . . ?
O2C C6C H6C 106.5 . . ?
C1C C6C H6C 106.5 . . ?
C5C C6C H6C 106.5 . . ?
O3C C7C O2C 111.3(5) . . ?
O3C C7C C8C 111.7(5) . . ?
O2C C7C C8C 106.4(6) . . ?
O3C C7C H7C 109.1 . . ?
O2C C7C H7C 109.1 . . ?
C8C C7C H7C 109.1 . . ?
O6C C8C C7C 108.2(5) . . ?
O6C C8C C9C 111.7(6) . . ?
C7C C8C C9C 111.8(6) . . ?
O6C C8C H8C 108.3 . . ?
C7C C8C H8C 108.3 . . ?
C9C C8C H8C 108.3 . . ?
O5C C9C C8C 111.7(6) . . ?
O5C C9C C10C 109.4(6) . . ?
C8C C9C C10C 110.8(6) . . ?
O5C C9C H9C 108.3 . . ?
C8C C9C H9C 108.3 . . ?
C10C C9C H9C 108.3 . . ?
O4C C10C C11C 106.0(5) . . ?
O4C C10C C9C 112.1(6) . . ?
C11C C10C C9C 109.2(5) . . ?
O4C C10C H10C 109.8 . . ?
C11C C10C H10C 109.8 . . ?
C9C C10C H10C 109.8 . . ?
O3C C11C C12C 106.4(6) . . ?
O3C C11C C10C 109.3(5) . . ?
C12C C11C C10C 111.8(5) . . ?
O3C C11C H11C 109.8 . . ?
C12C C11C H11C 109.8 . . ?
C10C C11C H11C 109.8 . . ?
N4C C12C C11C 110.1(5) . . ?
N4C C12C H12C 109.6 . . ?
C11C C12C H12C 109.6 . . ?
N4C C12C H12D 109.6 . . ?
C11C C12C H12D 109.6 . . ?
H12C C12C H12D 108.2 . . ?
O8C C13C O7C 112.3(5) . . ?
O8C C13C C14C 112.3(5) . . ?
O7C C13C C14C 107.0(5) . . ?
O8C C13C H13C 108.4 . . ?
O7C C13C H13C 108.4 . . ?
C14C C13C H13C 108.4 . . ?
O9C C14C C15C 113.8(6) . . ?
O9C C14C C13C 107.0(5) . . ?
C15C C14C C13C 110.2(5) . . ?
O9C C14C H14C 108.6 . . ?
C15C C14C H14C 108.6 . . ?
C13C C14C H14C 108.6 . . ?
N3C C15C C14C 110.1(5) . . ?
N3C C15C C16C 107.9(5) . . ?
C14C C15C C16C 112.9(5) . . ?
N3C C15C H15C 108.6 . . ?
C14C C15C H15C 108.6 . . ?
C16C C15C H15C 108.6 . . ?
O10C C16C C15C 109.9(5) . . ?
O10C C16C C17C 112.8(5) . . ?
C15C C16C C17C 108.9(5) . . ?
O10C C16C H16C 108.4 . . ?
C15C C16C H16C 108.4 . . ?
C17C C16C H16C 108.4 . . ?
O8C C17C C18C 105.3(5) . . ?
O8C C17C C16C 106.8(5) . . ?
C18C C17C C16C 113.9(6) . . ?
O8C C17C H17C 110.2 . . ?
C18C C17C H17C 110.2 . . ?
C16C C17C H17C 110.2 . . ?
O11C C18C C17C 113.4(6) . . ?
O11C C18C H18A 108.9 . . ?
C17C C18C H18A 108.9 . . ?
O11C C18C H18B 108.9 . . ?
C17C C18C H18B 108.9 . . ?
H18A C18C H18B 107.7 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1M1 109.9 . . ?
O1M C1M H1M2 109.2 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.3 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M H2M 109.3 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C3M O3M H3M 108.9 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C4M O4M H4M 104.9 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
H1WA O1W H1WB 107.7 . . ?
H2WA O2W H2WB 102.3 . . ?
H3WA O3W H3WB 107.7 . . ?
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
P1A O6A 1.484(5) . ?
P1A O5A 1.490(5) . ?
P1A O4A 1.563(5) . ?
P1A O3A 1.648(4) . ?
P2A O8A 1.484(6) . ?
P2A O9A 1.485(6) . ?
P2A O10A 1.555(7) . ?
P2A O7A 1.645(5) . ?
O1A C8A 1.373(8) . ?
O1A H1A 0.8400 . ?
O2A C22A 1.387(9) . ?
O2A H2A 0.8500 . ?
O3A C1A 1.409(8) . ?
O7A C15A 1.414(9) . ?
C1A C2A 1.394(10) . ?
C1A C6A 1.399(9) . ?
C2A C3A 1.389(11) . ?
C2A C28A 1.513(11) . ?
C3A C4A 1.374(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.408(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.506(10) . ?
C7A C9A 1.509(9) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.401(9) . ?
C8A C13A 1.433(9) . ?
C9A C10A 1.402(10) . ?
C10A C11A 1.375(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.367(10) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.375(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.514(10) . ?
C14A C16A 1.500(11) . ?
C14A H14D 0.9900 . ?
C14A H14E 0.9900 . ?
C15A C16A 1.368(11) . ?
C15A C20A 1.433(11) . ?
C16A C17A 1.394(10) . ?
C17A C18A 1.375(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.382(11) . ?
C18A H18D 0.9500 . ?
C19A C20A 1.397(11) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.480(11) . ?
C21A C23A 1.515(11) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C27A 1.378(11) . ?
C22A C23A 1.396(11) . ?
C23A C24A 1.390(11) . ?
C24A C25A 1.378(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(11) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.406(11) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.512(11) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
P1B O6B1 1.396(8) . ?
P1B O6B2 1.459(15) . ?
P1B O5B2 1.493(16) . ?
P1B O5B1 1.505(7) . ?
P1B O3B 1.624(4) . ?
P1B O4B2 1.668(11) . ?
P1B O4B1 1.675(7) . ?
P2B O10B 1.489(5) . ?
P2B O9B 1.509(6) . ?
P2B O8B 1.558(5) . ?
P2B O7B 1.619(5) . ?
O1B C8B 1.378(8) . ?
O1B H1B 0.8499 . ?
O2B C22B 1.361(8) . ?
O2B H2B 0.8501 . ?
O3B C1B 1.384(7) . ?
O7B C15B 1.422(8) . ?
C1B C2B 1.396(9) . ?
C1B C6B 1.402(9) . ?
C2B C3B 1.404(10) . ?
C2B C28B 1.518(10) . ?
C3B C4B 1.357(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.429(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.385(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.532(9) . ?
C7B C9B 1.502(9) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C13B 1.394(9) . ?
C8B C9B 1.409(9) . ?
C9B C10B 1.392(9) . ?
C10B C11B 1.376(10) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.375(10) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.402(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.529(9) . ?
C14B C16B 1.529(10) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C15B C16B 1.386(10) . ?
C15B C20B 1.386(10) . ?
C16B C17B 1.365(10) . ?
C17B C18B 1.398(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.374(10) . ?
C18B H18C 0.9500 . ?
C19B C20B 1.386(10) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.520(10) . ?
C21B C23B 1.517(9) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C22B C27B 1.399(9) . ?
C22B C23B 1.401(9) . ?
C23B C24B 1.366(9) . ?
C24B C25B 1.385(10) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.407(10) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.383(10) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.529(9) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
O1C C1C 1.436(8) . ?
O1C H10 0.8497 . ?
O2C C7C 1.415(8) . ?
O2C C6C 1.433(7) . ?
O3C C7C 1.409(8) . ?
O3C C11C 1.452(8) . ?
O4C C10C 1.425(8) . ?
O4C H4O 0.8501 . ?
O5C C9C 1.453(8) . ?
O5C H5O 0.8500 . ?
O6C C8C 1.440(8) . ?
O6C H6O 0.8500 . ?
O7C C13C 1.418(7) . ?
O7C C2C 1.424(8) . ?
O8C C13C 1.390(8) . ?
O8C C17C 1.450(8) . ?
O9C C14C 1.419(8) . ?
O9C H9O 0.8400 . ?
O10C C16C 1.414(8) . ?
O10C H10O 0.8500 . ?
O11C C18C 1.407(8) . ?
O11C H11O 0.8501 . ?
N1C C3C 1.509(8) . ?
N1C H1N3 0.9100 . ?
N1C H1N2 0.9100 . ?
N1C H1N1 0.9100 . ?
N2C C5C 1.509(9) . ?
N2C H2N2 0.9100 . ?
N2C H2N1 0.9100 . ?
N2C H2N3 0.9100 . ?
N3C C15C 1.486(8) . ?
N3C H3N3 0.9100 . ?
N3C H3N1 0.9100 . ?
N3C H3N2 0.9100 . ?
N4C C12C 1.479(9) . ?
N4C H4N1 0.9100 . ?
N4C H4N2 0.9100 . ?
N4C H4N3 0.9100 . ?
C1C C6C 1.508(9) . ?
C1C C2C 1.544(9) . ?
C1C H1C 1.0000 . ?
C2C C3C 1.532(9) . ?
C2C H2C 1.0000 . ?
C3C C4C 1.558(10) . ?
C3C H3C 1.0000 . ?
C4C C5C 1.518(10) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.526(10) . ?
C5C H5C 1.0000 . ?
C6C H6C 1.0000 . ?
C7C C8C 1.500(9) . ?
C7C H7C 1.0000 . ?
C8C C9C 1.509(10) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.546(10) . ?
C9C H9C 1.0000 . ?
C10C C11C 1.542(9) . ?
C10C H10C 1.0000 . ?
C11C C12C 1.491(10) . ?
C11C H11C 1.0000 . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C13C C14C 1.524(9) . ?
C13C H13C 1.0000 . ?
C14C C15C 1.512(10) . ?
C14C H14C 1.0000 . ?
C15C C16C 1.519(9) . ?
C15C H15C 1.0000 . ?
C16C C17C 1.535(9) . ?
C16C H16C 1.0000 . ?
C17C C18C 1.494(9) . ?
C17C H17C 1.0000 . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
O1M C1M 1.426(8) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.389(15) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O3M C3M 1.511(13) . ?
O3M H3M 0.8400 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4M C4M 1.557(16) . ?
O4M H4M 0.8500 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 1.2724 . ?
O2W H2WB 1.1810 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1A O3A 0.84 2.16 2.946(6) 155.6 .
O2A H2A O7A 0.85 2.26 3.048(7) 155.1 .
O1B H1B O7B 0.85 1.88 2.679(6) 155.0 .
O2B H2B O3B 0.85 1.99 2.782(6) 154.7 .
O4C H4O O5A 0.85 1.89 2.711(6) 163.1 1_565
O5C H5O O1W 0.85 1.96 2.809(11) 175.1 1_565
O6C H6O O2W 0.85 2.11 2.780(8) 135.3 1_565
O9C H9O O9B 0.84 1.96 2.739(6) 153.4 .
O10C H10O O8B 0.85 1.86 2.602(7) 144.6 2_657
O11C H11O O3W 0.85 2.45 3.288(7) 167.4 1_565
N1C H1N3 O6A 0.91 1.78 2.667(8) 164.7 .
N1C H1N2 O8A 0.91 2.04 2.877(8) 153.1 2_646
N1C H1N1 O9C 0.91 2.20 3.095(7) 168.6 .
N2C H2N2 O8A 0.91 2.22 3.013(9) 145.7 .
N2C H2N1 O6C 0.91 1.95 2.855(8) 171.5 .
N2C H2N3 O4A 0.91 2.21 2.984(8) 142.2 2_656
N2C H2N3 O5C 0.91 2.29 2.815(8) 116.5 2_646
N3C H3N3 O10B 0.91 1.84 2.678(7) 152.2 .
N3C H3N1 O1M 0.91 1.95 2.810(8) 157.6 2_656
N3C H3N2 O5B2 0.91 1.67 2.563(18) 166.3 2_657
N3C H3N2 O6B1 0.91 2.21 3.096(12) 166.0 2_657
N4C H4N1 O3W 0.91 1.83 2.733(8) 168.4 1_565
N4C H4N2 O1M 0.91 2.00 2.846(8) 154.6 1_566
N4C H4N2 O11C 0.91 2.53 3.000(8) 112.3 .
N4C H4N3 O1C 0.91 2.17 2.921(7) 138.8 .
O1M H1M O5B1 0.84 1.78 2.600(10) 165.9 2_656
O1M H1M O4B2 0.84 2.14 2.646(12) 118.5 2_656
O2M H2M O9A 0.84 1.89 2.569(8) 137.6 1_545
O3M H3M O5A 0.84 1.88 2.690(8) 161.1 2_647
O4M H4M O10A 0.85 1.88 2.602(15) 141.4 1_545
O1W H1WA O9B 0.85 1.86 2.495(9) 129.7 .
O1W H1WA O9C 0.85 2.32 3.084(9) 149.2 .
O1W H1WB O4M 0.85 1.89 2.522(16) 130.1 2_656
O2W H2WA O8A 1.27 1.60 2.750(8) 146.0 2_646
O3W H3WA O1B 0.85 2.18 2.862(7) 136.9 .
O3W H3WB O6B1 0.85 2.09 2.688(9) 127.1 .
O3W H3WB O5B2 0.85 2.22 2.99(2) 151.1 .
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
O6A P1A O3A C1A 166.2(5) . . . . ?
O5A P1A O3A C1A 39.3(5) . . . . ?
O4A P1A O3A C1A -80.0(5) . . . . ?
O8A P2A O7A C15A 177.1(6) . . . . ?
O9A P2A O7A C15A -55.1(7) . . . . ?
O10A P2A O7A C15A 59.4(7) . . . . ?
P1A O3A C1A C2A 93.9(6) . . . . ?
P1A O3A C1A C6A -89.2(6) . . . . ?
C6A C1A C2A C3A 3.6(9) . . . . ?
O3A C1A C2A C3A -179.5(5) . . . . ?
C6A C1A C2A C28A -170.0(6) . . . . ?
O3A C1A C2A C28A 6.9(9) . . . . ?
C1A C2A C3A C4A 0.3(10) . . . . ?
C28A C2A C3A C4A 174.1(6) . . . . ?
C2A C3A C4A C5A -3.1(10) . . . . ?
C3A C4A C5A C6A 2.0(10) . . . . ?
C2A C1A C6A C5A -4.6(9) . . . . ?
O3A C1A C6A C5A 178.5(5) . . . . ?
C2A C1A C6A C7A 173.0(6) . . . . ?
O3A C1A C6A C7A -3.9(9) . . . . ?
C4A C5A C6A C1A 1.7(9) . . . . ?
C4A C5A C6A C7A -175.9(6) . . . . ?
C1A C6A C7A C9A -104.5(7) . . . . ?
C5A C6A C7A C9A 73.1(8) . . . . ?
O1A C8A C9A C10A -179.6(6) . . . . ?
C13A C8A C9A C10A -0.6(10) . . . . ?
O1A C8A C9A C7A 0.9(9) . . . . ?
C13A C8A C9A C7A 179.9(7) . . . . ?
C6A C7A C9A C8A 78.1(8) . . . . ?
C6A C7A C9A C10A -101.3(8) . . . . ?
C8A C9A C10A C11A 3.4(10) . . . . ?
C7A C9A C10A C11A -177.1(7) . . . . ?
C9A C10A C11A C12A -2.6(11) . . . . ?
C10A C11A C12A C13A -1.4(11) . . . . ?
C11A C12A C13A C8A 4.0(11) . . . . ?
C11A C12A C13A C14A -173.4(7) . . . . ?
O1A C8A C13A C12A 176.1(6) . . . . ?
C9A C8A C13A C12A -2.9(10) . . . . ?
O1A C8A C13A C14A -6.4(10) . . . . ?
C9A C8A C13A C14A 174.5(6) . . . . ?
C12A C13A C14A C16A 99.4(8) . . . . ?
C8A C13A C14A C16A -77.9(9) . . . . ?
P2A O7A C15A C16A 87.9(7) . . . . ?
P2A O7A C15A C20A -98.2(6) . . . . ?
O7A C15A C16A C17A -177.8(6) . . . . ?
C20A C15A C16A C17A 8.8(10) . . . . ?
O7A C15A C16A C14A 6.5(10) . . . . ?
C20A C15A C16A C14A -166.8(6) . . . . ?
C13A C14A C16A C15A 111.2(8) . . . . ?
C13A C14A C16A C17A -64.2(9) . . . . ?
C15A C16A C17A C18A -3.5(10) . . . . ?
C14A C16A C17A C18A 172.1(6) . . . . ?
C16A C17A C18A C19A -1.9(11) . . . . ?
C17A C18A C19A C20A 2.4(11) . . . . ?
C18A C19A C20A C15A 2.3(10) . . . . ?
C18A C19A C20A C21A -175.6(7) . . . . ?
C16A C15A C20A C19A -8.2(10) . . . . ?
O7A C15A C20A C19A 178.1(5) . . . . ?
C16A C15A C20A C21A 169.7(7) . . . . ?
O7A C15A C20A C21A -4.0(10) . . . . ?
C19A C20A C21A C23A 67.9(9) . . . . ?
C15A C20A C21A C23A -109.8(8) . . . . ?
C27A C22A C23A C24A -1.9(11) . . . . ?
O2A C22A C23A C24A -179.4(6) . . . . ?
C27A C22A C23A C21A 178.8(7) . . . . ?
O2A C22A C23A C21A 1.3(10) . . . . ?
C20A C21A C23A C24A -103.9(9) . . . . ?
C20A C21A C23A C22A 75.4(9) . . . . ?
C22A C23A C24A C25A 2.0(11) . . . . ?
C21A C23A C24A C25A -178.6(7) . . . . ?
C23A C24A C25A C26A -1.9(13) . . . . ?
C24A C25A C26A C27A 1.5(14) . . . . ?
O2A C22A C27A C26A 179.0(7) . . . . ?
C23A C22A C27A C26A 1.5(12) . . . . ?
O2A C22A C27A C28A -4.2(11) . . . . ?
C23A C22A C27A C28A 178.3(7) . . . . ?
C25A C26A C27A C22A -1.3(13) . . . . ?
C25A C26A C27A C28A -178.2(8) . . . . ?
C22A C27A C28A C2A -74.5(11) . . . . ?
C26A C27A C28A C2A 102.2(9) . . . . ?
C3A C2A C28A C27A -70.1(9) . . . . ?
C1A C2A C28A C27A 103.3(8) . . . . ?
O6B1 P1B O3B C1B 131.1(7) . . . . ?
O6B2 P1B O3B C1B -51.8(11) . . . . ?
O5B2 P1B O3B C1B 173.0(10) . . . . ?
O5B1 P1B O3B C1B -10.3(7) . . . . ?
O4B2 P1B O3B C1B 61.5(7) . . . . ?
O4B1 P1B O3B C1B -119.1(5) . . . . ?
O10B P2B O7B C15B 74.9(6) . . . . ?
O9B P2B O7B C15B -53.1(6) . . . . ?
O8B P2B O7B C15B -168.2(5) . . . . ?
P1B O3B C1B C2B 91.0(6) . . . . ?
P1B O3B C1B C6B -96.0(6) . . . . ?
O3B C1B C2B C3B 179.4(5) . . . . ?
C6B C1B C2B C3B 6.5(9) . . . . ?
O3B C1B C2B C28B -1.4(9) . . . . ?
C6B C1B C2B C28B -174.3(6) . . . . ?
C1B C2B C3B C4B -4.2(10) . . . . ?
C28B C2B C3B C4B 176.6(6) . . . . ?
C2B C3B C4B C5B 0.7(10) . . . . ?
C3B C4B C5B C6B 0.8(10) . . . . ?
C4B C5B C6B C1B 1.3(9) . . . . ?
C4B C5B C6B C7B -176.5(6) . . . . ?
O3B C1B C6B C5B -177.9(5) . . . . ?
C2B C1B C6B C5B -5.1(9) . . . . ?
O3B C1B C6B C7B -0.1(9) . . . . ?
C2B C1B C6B C7B 172.6(6) . . . . ?
C5B C6B C7B C9B 67.0(7) . . . . ?
C1B C6B C7B C9B -110.7(7) . . . . ?
O1B C8B C9B C10B -176.9(5) . . . . ?
C13B C8B C9B C10B 0.9(9) . . . . ?
O1B C8B C9B C7B 5.7(8) . . . . ?
C13B C8B C9B C7B -176.5(6) . . . . ?
C6B C7B C9B C10B -103.5(7) . . . . ?
C6B C7B C9B C8B 73.7(7) . . . . ?
C8B C9B C10B C11B 1.0(10) . . . . ?
C7B C9B C10B C11B 178.4(6) . . . . ?
C9B C10B C11B C12B -2.1(10) . . . . ?
C10B C11B C12B C13B 1.3(10) . . . . ?
O1B C8B C13B C12B 175.9(6) . . . . ?
C9B C8B C13B C12B -1.7(9) . . . . ?
O1B C8B C13B C14B -2.6(10) . . . . ?
C9B C8B C13B C14B 179.8(6) . . . . ?
C11B C12B C13B C8B 0.6(10) . . . . ?
C11B C12B C13B C14B 179.1(7) . . . . ?
C8B C13B C14B C16B -69.2(8) . . . . ?
C12B C13B C14B C16B 112.4(7) . . . . ?
P2B O7B C15B C16B 97.9(6) . . . . ?
P2B O7B C15B C20B -89.3(7) . . . . ?
C20B C15B C16B C17B 3.1(10) . . . . ?
O7B C15B C16B C17B 175.6(5) . . . . ?
C20B C15B C16B C14B -174.3(6) . . . . ?
O7B C15B C16B C14B -1.8(9) . . . . ?
C13B C14B C16B C17B -78.3(8) . . . . ?
C13B C14B C16B C15B 99.1(8) . . . . ?
C15B C16B C17B C18B 0.5(9) . . . . ?
C14B C16B C17B C18B 178.0(6) . . . . ?
C16B C17B C18B C19B -3.6(10) . . . . ?
C17B C18B C19B C20B 3.2(10) . . . . ?
C18B C19B C20B C15B 0.3(10) . . . . ?
C18B C19B C20B C21B -175.2(6) . . . . ?
C16B C15B C20B C19B -3.5(9) . . . . ?
O7B C15B C20B C19B -175.9(5) . . . . ?
C16B C15B C20B C21B 171.8(6) . . . . ?
O7B C15B C20B C21B -0.6(9) . . . . ?
C19B C20B C21B C23B 67.1(8) . . . . ?
C15B C20B C21B C23B -108.1(7) . . . . ?
O2B C22B C23B C24B -178.3(6) . . . . ?
C27B C22B C23B C24B 2.9(10) . . . . ?
O2B C22B C23B C21B 2.8(9) . . . . ?
C27B C22B C23B C21B -176.0(6) . . . . ?
C20B C21B C23B C24B -102.4(7) . . . . ?
C20B C21B C23B C22B 76.4(8) . . . . ?
C22B C23B C24B C25B 0.2(10) . . . . ?
C21B C23B C24B C25B 179.0(6) . . . . ?
C23B C24B C25B C26B -1.7(10) . . . . ?
C24B C25B C26B C27B 0.3(10) . . . . ?
C25B C26B C27B C22B 2.6(10) . . . . ?
C25B C26B C27B C28B 179.9(6) . . . . ?
O2B C22B C27B C26B 177.1(6) . . . . ?
C23B C22B C27B C26B -4.2(10) . . . . ?
O2B C22B C27B C28B -0.2(10) . . . . ?
C23B C22B C27B C28B 178.5(6) . . . . ?
C1B C2B C28B C27B 101.0(8) . . . . ?
C3B C2B C28B C27B -79.8(8) . . . . ?
C26B C27B C28B C2B 114.3(7) . . . . ?
C22B C27B C28B C2B -68.5(9) . . . . ?
C13C O7C C2C C3C 121.0(5) . . . . ?
C13C O7C C2C C1C -116.6(6) . . . . ?
O1C C1C C2C O7C 68.8(7) . . . . ?
C6C C1C C2C O7C -169.8(5) . . . . ?
O1C C1C C2C C3C -172.8(5) . . . . ?
C6C C1C C2C C3C -51.4(8) . . . . ?
O7C C2C C3C N1C -64.1(7) . . . . ?
C1C C2C C3C N1C 175.0(6) . . . . ?
O7C C2C C3C C4C 174.5(5) . . . . ?
C1C C2C C3C C4C 53.6(8) . . . . ?
N1C C3C C4C C5C -176.7(6) . . . . ?
C2C C3C C4C C5C -57.2(8) . . . . ?
C3C C4C C5C N2C 179.9(6) . . . . ?
C3C C4C C5C C6C 61.2(8) . . . . ?
C7C O2C C6C C1C -55.4(7) . . . . ?
C7C O2C C6C C5C 72.0(7) . . . . ?
O1C C1C C6C O2C -57.1(7) . . . . ?
C2C C1C C6C O2C -177.1(5) . . . . ?
O1C C1C C6C C5C 175.8(6) . . . . ?
C2C C1C C6C C5C 55.7(8) . . . . ?
N2C C5C C6C O2C 46.4(8) . . . . ?
C4C C5C C6C O2C 168.5(6) . . . . ?
N2C C5C C6C C1C 174.8(6) . . . . ?
C4C C5C C6C C1C -63.1(8) . . . . ?
C11C O3C C7C O2C 55.6(6) . . . . ?
C11C O3C C7C C8C -63.3(7) . . . . ?
C6C O2C C7C O3C 94.6(6) . . . . ?
C6C O2C C7C C8C -143.5(6) . . . . ?
O3C C7C C8C O6C 179.1(5) . . . . ?
O2C C7C C8C O6C 57.4(7) . . . . ?
O3C C7C C8C C9C 55.6(8) . . . . ?
O2C C7C C8C C9C -66.1(8) . . . . ?
O6C C8C C9C O5C 67.1(8) . . . . ?
C7C C8C C9C O5C -171.5(6) . . . . ?
O6C C8C C9C C10C -170.8(6) . . . . ?
C7C C8C C9C C10C -49.3(8) . . . . ?
O5C C9C C10C O4C -68.7(8) . . . . ?
C8C C9C C10C O4C 167.8(6) . . . . ?
O5C C9C C10C C11C 174.1(6) . . . . ?
C8C C9C C10C C11C 50.6(8) . . . . ?
C7C O3C C11C C12C -174.6(5) . . . . ?
C7C O3C C11C C10C 64.5(7) . . . . ?
O4C C10C C11C O3C -178.6(5) . . . . ?
C9C C10C C11C O3C -57.6(8) . . . . ?
O4C C10C C11C C12C 63.9(8) . . . . ?
C9C C10C C11C C12C -175.1(6) . . . . ?
O3C C11C C12C N4C 54.4(7) . . . . ?
C10C C11C C12C N4C 173.7(6) . . . . ?
C17C O8C C13C O7C 59.0(7) . . . . ?
C17C O8C C13C C14C -61.6(7) . . . . ?
C2C O7C C13C O8C 86.8(6) . . . . ?
C2C O7C C13C C14C -149.5(5) . . . . ?
O8C C13C C14C O9C 174.2(5) . . . . ?
O7C C13C C14C O9C 50.5(7) . . . . ?
O8C C13C C14C C15C 50.0(7) . . . . ?
O7C C13C C14C C15C -73.6(6) . . . . ?
O9C C14C C15C N3C 71.8(7) . . . . ?
C13C C14C C15C N3C -168.0(5) . . . . ?
O9C C14C C15C C16C -167.5(5) . . . . ?
C13C C14C C15C C16C -47.3(7) . . . . ?
N3C C15C C16C O10C -60.7(7) . . . . ?
C14C C15C C16C O10C 177.4(5) . . . . ?
N3C C15C C16C C17C 175.3(5) . . . . ?
C14C C15C C16C C17C 53.4(7) . . . . ?
C13C O8C C17C C18C -172.9(5) . . . . ?
C13C O8C C17C C16C 65.7(6) . . . . ?
O10C C16C C17C O8C 178.3(5) . . . . ?
C15C C16C C17C O8C -59.4(6) . . . . ?
O10C C16C C17C C18C 62.5(7) . . . . ?
C15C C16C C17C C18C -175.2(6) . . . . ?
O8C C17C C18C O11C 158.6(5) . . . . ?
C16C C17C C18C O11C -84.7(7) . . . . ?
