 
data_CH435_Cc
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 [K(18-crown-6)(THF)2][(OME)2P{N[3,5-C6H2(iPr)3]2C6H3}
;
_publ_contact_author
;
 Prof. J. M. Goicoechea           
 Department of Chemistry
 Indiana University 
 800 East Kirkwood Ave.
 Bloomington, IN
 47401
 USA
;   
_publ_contact_author_phone      '+1 (812) 322-3727'
_contact_author_fax             '+1 (812) 855-8300'
_publ_contact_author_email      'jgoicoec@iu.edu'
_chemical_name_common           .
_chemical_melting_point         .    
_chemical_formula_moiety          
 'C86 H119 N O2 P, C20 H40 K O8'
_chemical_formula_sum
 'C106 H159 K N O10 P' 
_chemical_formula_weight          1677.40

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'K'  'K'   0.3868   1.0657
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            9
_space_group_name_H-M_alt         'C c'
_space_group_name_Hall            'C -2yc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'
 
_cell_length_a                    18.36720(10)
_cell_length_b                    20.31240(10)
_cell_length_c                    28.42180(10)
_cell_angle_alpha                 90
_cell_angle_beta                  108.3570(10)
_cell_angle_gamma                 90
_cell_volume                      10064.06(10)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     84011
_cell_measurement_theta_max       76.1150
_cell_measurement_theta_min       3.3100
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.107          
_exptl_crystal_F_000              3664
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.080
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     1.038
_shelx_estimated_absorpt_T_min    0.903
_shelx_estimated_absorpt_T_max    0.940
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.93477
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    .
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             Atlas
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             131464
_diffrn_reflns_av_unetI/netI      0.0143
_diffrn_reflns_av_R_equivalents   0.0245
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          3.277
_diffrn_reflns_theta_max          76.384
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.958
_diffrn_reflns_point_group_measured_fraction_full  0.979
_reflns_number_total              20225
_reflns_number_gt                 19756
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.929
_reflns_Friedel_fraction_max      0.924
_reflns_Friedel_fraction_full     0.958
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_computing_data_collection        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+10.5620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.276(12)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          20225
_refine_ls_number_parameters      1215
_refine_ls_number_restraints      1946
_refine_ls_R_factor_all           0.0525
_refine_ls_R_factor_gt            0.0513
_refine_ls_wR_factor_ref          0.1372
_refine_ls_wR_factor_gt           0.1359
_refine_ls_goodness_of_fit_ref    1.060
_refine_ls_restrained_S_all       1.069
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1 P 0.53427(7) 0.44660(5) 0.48020(5) 0.0378(3) Uani 0.7721(18) 1 d D . P A 1
O1 O 0.5002(2) 0.50249(16) 0.51157(14) 0.0444(8) Uani 0.7721(18) 1 d D . P A 1
O2 O 0.4741(2) 0.46969(16) 0.42548(12) 0.0427(7) Uani 0.7721(18) 1 d D . P A 1
N1 N 0.4948(5) 0.38146(18) 0.4898(3) 0.0488(11) Uani 0.7721(18) 1 d D . P A 1
C80 C 0.5310(3) 0.5130(3) 0.5649(2) 0.0407(12) Uani 0.7721(18) 1 d D . P A 1
C81 C 0.5158(5) 0.5833(3) 0.5719(3) 0.0672(17) Uani 0.7721(18) 1 d D . P A 1
H81A H 0.537807 0.594838 0.607000 0.101 Uiso 0.7721(18) 1 calc R U P A 1
H81B H 0.460333 0.590937 0.561155 0.101 Uiso 0.7721(18) 1 calc R U P A 1
H81C H 0.539277 0.610539 0.552129 0.101 Uiso 0.7721(18) 1 calc R U P A 1
C82 C 0.6154(4) 0.4948(5) 0.5839(3) 0.0741(19) Uani 0.7721(18) 1 d D . P A 1
H82A H 0.635542 0.503886 0.619540 0.111 Uiso 0.7721(18) 1 calc R U P A 1
H82B H 0.643672 0.520927 0.566448 0.111 Uiso 0.7721(18) 1 calc R U P A 1
H82C H 0.621372 0.447896 0.578008 0.111 Uiso 0.7721(18) 1 calc R U P A 1
C83 C 0.4865(4) 0.4679(3) 0.5887(2) 0.0497(12) Uani 0.7721(18) 1 d D . P A 1
H83A H 0.507927 0.470877 0.624851 0.075 Uiso 0.7721(18) 1 calc R U P A 1
H83B H 0.490339 0.422373 0.578232 0.075 Uiso 0.7721(18) 1 calc R U P A 1
H83C H 0.432481 0.481259 0.578287 0.075 Uiso 0.7721(18) 1 calc R U P A 1
C84 C 0.4947(4) 0.5214(3) 0.3976(3) 0.0374(11) Uani 0.7721(18) 1 d D . P A 1
C85 C 0.5224(4) 0.5836(3) 0.4277(2) 0.0540(14) Uani 0.7721(18) 1 d D . P A 1
H85A H 0.529845 0.618465 0.405814 0.081 Uiso 0.7721(18) 1 calc R U P A 1
H85B H 0.571067 0.574649 0.453581 0.081 Uiso 0.7721(18) 1 calc R U P A 1
H85C H 0.484039 0.597671 0.442970 0.081 Uiso 0.7721(18) 1 calc R U P A 1
C86 C 0.4189(4) 0.5353(4) 0.3561(2) 0.0576(15) Uani 0.7721(18) 1 d D . P A 1
H86A H 0.429595 0.559930 0.329410 0.086 Uiso 0.7721(18) 1 calc R U P A 1
H86B H 0.385024 0.561194 0.369556 0.086 Uiso 0.7721(18) 1 calc R U P A 1
H86C H 0.393983 0.493492 0.343111 0.086 Uiso 0.7721(18) 1 calc R U P A 1
C87 C 0.5529(3) 0.4956(3) 0.3741(2) 0.0481(12) Uani 0.7721(18) 1 d D . P A 1
H87A H 0.571398 0.532013 0.358315 0.072 Uiso 0.7721(18) 1 calc R U P A 1
H87B H 0.528671 0.462284 0.349159 0.072 Uiso 0.7721(18) 1 calc R U P A 1
H87C H 0.596254 0.475816 0.399774 0.072 Uiso 0.7721(18) 1 calc R U P A 1
P1D P 0.4552(3) 0.44233(18) 0.46540(17) 0.0378(3) Uani 0.2279(18) 1 d D . P A 2
O1D O 0.4539(8) 0.4811(5) 0.5176(4) 0.0444(8) Uani 0.2279(18) 1 d D . P A 2
O2D O 0.5124(7) 0.5016(5) 0.4554(4) 0.0427(7) Uani 0.2279(18) 1 d D . P A 2
N1D N 0.5060(13) 0.3822(4) 0.4885(10) 0.0488(11) Uani 0.2279(18) 1 d D . P A 2
C80D C 0.5115(12) 0.5144(11) 0.5582(7) 0.0407(12) Uani 0.2279(18) 1 d D . P A 2
C81D C 0.4980(18) 0.5861(9) 0.5427(9) 0.0672(17) Uani 0.2279(18) 1 d D . P A 2
H81D H 0.467551 0.607244 0.561261 0.101 Uiso 0.2279(18) 1 calc R U P A 2
H81E H 0.470199 0.588597 0.507117 0.101 Uiso 0.2279(18) 1 calc R U P A 2
H81F H 0.547373 0.608711 0.549716 0.101 Uiso 0.2279(18) 1 calc R U P A 2
C82D C 0.5874(13) 0.4965(14) 0.5521(10) 0.0741(19) Uani 0.2279(18) 1 d D . P A 2
H82D H 0.627472 0.525273 0.573054 0.111 Uiso 0.2279(18) 1 calc R U P A 2
H82E H 0.584670 0.502076 0.517371 0.111 Uiso 0.2279(18) 1 calc R U P A 2
H82F H 0.599536 0.450596 0.562034 0.111 Uiso 0.2279(18) 1 calc R U P A 2
C83D C 0.4886(12) 0.5047(11) 0.6048(7) 0.0497(12) Uani 0.2279(18) 1 d D . P A 2
H83D H 0.484951 0.547589 0.619596 0.075 Uiso 0.2279(18) 1 calc R U P A 2
H83E H 0.527369 0.477719 0.628557 0.075 Uiso 0.2279(18) 1 calc R U P A 2
H83F H 0.438806 0.482404 0.596093 0.075 Uiso 0.2279(18) 1 calc R U P A 2
C84D C 0.4891(14) 0.5173(11) 0.4034(8) 0.0374(11) Uani 0.2279(18) 1 d D . P A 2
C85D C 0.5249(14) 0.5850(8) 0.4024(8) 0.0540(14) Uani 0.2279(18) 1 d D . P A 2
H85D H 0.532435 0.591804 0.370082 0.081 Uiso 0.2279(18) 1 calc R U P A 2
H85E H 0.574485 0.587385 0.428593 0.081 Uiso 0.2279(18) 1 calc R U P A 2
H85F H 0.490690 0.619130 0.407775 0.081 Uiso 0.2279(18) 1 calc R U P A 2
C86D C 0.4049(12) 0.5229(14) 0.3707(9) 0.0576(15) Uani 0.2279(18) 1 d D . P A 2
H86D H 0.384240 0.565587 0.376490 0.086 Uiso 0.2279(18) 1 calc R U P A 2
H86E H 0.374959 0.487460 0.379119 0.086 Uiso 0.2279(18) 1 calc R U P A 2
H86F H 0.401709 0.519318 0.335749 0.086 Uiso 0.2279(18) 1 calc R U P A 2
C87D C 0.5274(12) 0.4672(10) 0.3794(7) 0.0481(12) Uani 0.2279(18) 1 d D . P A 2
H87D H 0.524159 0.481998 0.346005 0.072 Uiso 0.2279(18) 1 calc R U P A 2
H87E H 0.501372 0.424624 0.377337 0.072 Uiso 0.2279(18) 1 calc R U P A 2
H87F H 0.581363 0.462425 0.399406 0.072 Uiso 0.2279(18) 1 calc R U P A 2
C1 C 0.5049(2) 0.31623(12) 0.48450(13) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.45933(19) 0.27442(16) 0.50535(12) 0.0269(6) Uani 1 1 d D . . . .
C3 C 0.4632(2) 0.20658(17) 0.50358(14) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.432609 0.180956 0.518108 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5104(3) 0.17494(14) 0.48116(17) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.512599 0.128253 0.480170 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5541(2) 0.21336(16) 0.46032(13) 0.0299(7) Uani 1 1 d . . . . .
H5 H 0.585753 0.192203 0.444110 0.036 Uiso 1 1 calc R U . . .
C6 C 0.55382(18) 0.28233(14) 0.46210(11) 0.0244(6) Uani 1 1 d D . . . .
C7 C 0.4022(2) 0.30374(17) 0.52671(12) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.4089(2) 0.29408(18) 0.57658(12) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.452796 0.271892 0.597424 0.038 Uiso 1 1 calc R U . . .
C9 C 0.35284(19) 0.31617(16) 0.59671(12) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.28835(19) 0.34681(16) 0.56536(12) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.249290 0.361388 0.578268 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2794(2) 0.35680(16) 0.51510(12) 0.0289(7) Uani 1 1 d . . . . .
C12 C 0.3379(2) 0.33692(17) 0.49704(12) 0.0302(7) Uani 1 1 d . . . . .
H12 H 0.333940 0.346239 0.463560 0.036 Uiso 1 1 calc R U . . .
C13 C 0.36208(18) 0.30481(16) 0.65027(12) 0.0260(6) Uani 1 1 d . . . . .
C14 C 0.36110(17) 0.35822(15) 0.68226(11) 0.0230(6) Uani 1 1 d . . . . .
C15 C 0.36984(18) 0.34543(15) 0.73208(12) 0.0241(6) Uani 1 1 d . . . . .
H15 H 0.367635 0.381198 0.753123 0.029 Uiso 1 1 calc R U . . .
C16 C 0.38159(18) 0.28261(16) 0.75185(12) 0.0254(6) Uani 1 1 d . . . . .
C17 C 0.3826(2) 0.23105(17) 0.72016(13) 0.0327(7) Uani 1 1 d . . . . .
H17 H 0.391147 0.187672 0.733241 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3715(2) 0.24039(16) 0.66995(14) 0.0317(7) Uani 1 1 d . . . . .
C19 C 0.34968(19) 0.42961(15) 0.66506(12) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.351813 0.431479 0.630360 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2714(2) 0.45511(18) 0.66459(15) 0.0377(8) Uani 1 1 d . . . . .
H20A H 0.266362 0.501543 0.654724 0.057 Uiso 1 1 calc R U . . .
H20B H 0.266512 0.450765 0.697807 0.057 Uiso 1 1 calc R U . . .
H20C H 0.231007 0.429419 0.640947 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4131(2) 0.47412(18) 0.69723(15) 0.0413(8) Uani 1 1 d . . . . .
H21A H 0.407922 0.518241 0.682604 0.062 Uiso 1 1 calc R U . . .
H21B H 0.463250 0.455792 0.699051 0.062 Uiso 1 1 calc R U . . .
H21C H 0.408688 0.476832 0.730659 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3943(2) 0.27175(17) 0.80656(12) 0.0299(7) Uani 1 1 d . . . . .
H22 H 0.377110 0.312514 0.819752 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3480(3) 0.2143(2) 0.81692(15) 0.0435(9) Uani 1 1 d . . . . .
H23A H 0.356350 0.211276 0.852647 0.065 Uiso 1 1 calc R U . . .
H23B H 0.364461 0.173332 0.805203 0.065 Uiso 1 1 calc R U . . .
H23C H 0.293317 0.221569 0.799549 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4801(3) 0.2629(2) 0.83421(16) 0.0453(9) Uani 1 1 d . . . . .
H24A H 0.488084 0.259118 0.869861 0.068 Uiso 1 1 calc R U . . .
H24B H 0.508470 0.301015 0.827994 0.068 Uiso 1 1 calc R U . . .
H24C H 0.498619 0.222841 0.822442 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3645(3) 0.17874(19) 0.63832(16) 0.0498(10) Uani 1 1 d . . . . .
H25 H 0.353657 0.193204 0.603149 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2956(4) 0.1366(2) 0.6409(2) 0.0737(16) Uani 1 1 d . . . . .
H26A H 0.294769 0.094982 0.623309 0.111 Uiso 1 1 calc R U . . .
H26B H 0.247740 0.160636 0.625430 0.111 Uiso 1 1 calc R U . . .
H26C H 0.300586 0.127481 0.675661 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4385(4) 0.1393(3) 0.6526(2) 0.085(2) Uani 1 1 d . . . . .
H27A H 0.432573 0.101497 0.630322 0.127 Uiso 1 1 calc R U . . .
H27B H 0.450099 0.123726 0.686828 0.127 Uiso 1 1 calc R U . . .
H27C H 0.480445 0.167288 0.649937 0.127 Uiso 1 1 calc R U . . .
C28 C 0.2065(3) 0.3870(4) 0.4796(4) 0.0251(9) Uani 0.664(4) 1 d G . P B 1
C29 C 0.2081(3) 0.4540(4) 0.4703(4) 0.0287(10) Uani 0.664(4) 1 d G . P B 1
C30 C 0.1423(3) 0.4856(2) 0.4410(3) 0.0316(12) Uani 0.664(4) 1 d G . P B 1
H30 H 0.143415 0.531480 0.434645 0.038 Uiso 0.664(4) 1 calc R U P B 1
C31 C 0.0748(2) 0.45020(19) 0.42113(19) 0.0312(12) Uani 0.664(4) 1 d G . P B 1
C32 C 0.0732(3) 0.38314(19) 0.43048(19) 0.0315(12) Uani 0.664(4) 1 d G . P B 1
H32 H 0.027084 0.358919 0.416881 0.038 Uiso 0.664(4) 1 calc R U P B 1
C33 C 0.1390(4) 0.3515(2) 0.4597(3) 0.0292(10) Uani 0.664(4) 1 d G . P B 1
C34 C 0.2808(3) 0.4954(4) 0.4925(3) 0.0300(12) Uani 0.664(4) 1 d . . P B 1
H34 H 0.324178 0.464009 0.506612 0.036 Uiso 0.664(4) 1 calc R U P B 1
C35 C 0.2726(5) 0.5361(8) 0.5348(6) 0.045(2) Uani 0.664(4) 1 d . . P B 1
H35A H 0.321149 0.558685 0.551257 0.068 Uiso 0.664(4) 1 calc R U P B 1
H35B H 0.259589 0.507346 0.558692 0.068 Uiso 0.664(4) 1 calc R U P B 1
H35C H 0.231872 0.568722 0.522110 0.068 Uiso 0.664(4) 1 calc R U P B 1
C36 C 0.3013(4) 0.5368(4) 0.4544(3) 0.0598(19) Uani 0.664(4) 1 d . . P B 1
H36A H 0.353821 0.553260 0.468458 0.090 Uiso 0.664(4) 1 calc R U P B 1
H36B H 0.265755 0.574075 0.444925 0.090 Uiso 0.664(4) 1 calc R U P B 1
H36C H 0.297489 0.509973 0.425062 0.090 Uiso 0.664(4) 1 calc R U P B 1
C37 C 0.0022(3) 0.4865(3) 0.3889(2) 0.0375(10) Uani 0.664(4) 1 d . . P B 1
H37 H 0.013517 0.534699 0.389539 0.045 Uiso 0.664(4) 1 calc R U P B 1
C38 C -0.0649(4) 0.4761(5) 0.4080(3) 0.0609(19) Uani 0.664(4) 1 d . . P B 1
H38A H -0.109503 0.500383 0.387097 0.091 Uiso 0.664(4) 1 calc R U P B 1
H38B H -0.051641 0.492052 0.442180 0.091 Uiso 0.664(4) 1 calc R U P B 1
H38C H -0.077177 0.429047 0.407023 0.091 Uiso 0.664(4) 1 calc R U P B 1
C39 C -0.0212(12) 0.4627(17) 0.3355(9) 0.049(3) Uani 0.664(4) 1 d . . P B 1
H39A H -0.072072 0.480158 0.317341 0.073 Uiso 0.664(4) 1 calc R U P B 1
H39B H -0.022879 0.414472 0.334857 0.073 Uiso 0.664(4) 1 calc R U P B 1
H39C H 0.016170 0.478126 0.319842 0.073 Uiso 0.664(4) 1 calc R U P B 1
C40 C 0.1300(3) 0.2751(3) 0.4636(2) 0.0299(10) Uani 0.664(4) 1 d . . P B 1
H40 H 0.075508 0.264952 0.444184 0.036 Uiso 0.664(4) 1 calc R U P B 1
C41 C 0.1420(3) 0.2478(3) 0.5160(2) 0.0387(11) Uani 0.664(4) 1 d . . P B 1
H41A H 0.122361 0.202628 0.513606 0.058 Uiso 0.664(4) 1 calc R U P B 1
H41B H 0.114336 0.275379 0.533017 0.058 Uiso 0.664(4) 1 calc R U P B 1
H41C H 0.196805 0.247975 0.534693 0.058 Uiso 0.664(4) 1 calc R U P B 1
C42 C 0.1791(17) 0.2339(15) 0.4406(10) 0.045(3) Uani 0.664(4) 1 d . . P B 1
H42A H 0.162853 0.187747 0.438866 0.068 Uiso 0.664(4) 1 calc R U P B 1
H42B H 0.233093 0.237304 0.460908 0.068 Uiso 0.664(4) 1 calc R U P B 1
H42C H 0.173113 0.250037 0.407057 0.068 Uiso 0.664(4) 1 calc R U P B 1
C28D C 0.2072(7) 0.3858(8) 0.4841(9) 0.0251(9) Uani 0.336(4) 1 d G . P B 2
C29D C 0.1945(7) 0.4513(8) 0.4697(8) 0.0287(10) Uani 0.336(4) 1 d G . P B 2
C30D C 0.1225(7) 0.4713(5) 0.4396(6) 0.0316(12) Uani 0.336(4) 1 d G . P B 2
H30D H 0.113784 0.516062 0.429772 0.038 Uiso 0.336(4) 1 calc R U P B 2
C31D C 0.0633(5) 0.4258(5) 0.4239(4) 0.0312(12) Uani 0.336(4) 1 d G . P B 2
C32D C 0.0760(7) 0.3603(5) 0.4383(4) 0.0315(12) Uani 0.336(4) 1 d G . P B 2
H32D H 0.035545 0.329145 0.427537 0.038 Uiso 0.336(4) 1 calc R U P B 2
C33D C 0.1480(8) 0.3403(6) 0.4684(7) 0.0292(10) Uani 0.336(4) 1 d G . P B 2
C34D C 0.2561(8) 0.5029(9) 0.4868(7) 0.0300(12) Uani 0.336(4) 1 d . . P B 2
H34D H 0.306495 0.479377 0.496506 0.036 Uiso 0.336(4) 1 calc R U P B 2
C35D C 0.2517(15) 0.5414(18) 0.5341(13) 0.045(2) Uani 0.336(4) 1 d . . P B 2
H35D H 0.297084 0.569477 0.546760 0.068 Uiso 0.336(4) 1 calc R U P B 2
H35E H 0.249731 0.509889 0.559778 0.068 Uiso 0.336(4) 1 calc R U P B 2
H35F H 0.205410 0.568865 0.525167 0.068 Uiso 0.336(4) 1 calc R U P B 2
C36D C 0.2590(9) 0.5548(9) 0.4489(6) 0.0598(19) Uani 0.336(4) 1 d . . P B 2
H36D H 0.304256 0.582699 0.462610 0.090 Uiso 0.336(4) 1 calc R U P B 2
H36E H 0.212593 0.581992 0.440905 0.090 Uiso 0.336(4) 1 calc R U P B 2
H36F H 0.261925 0.533208 0.418706 0.090 Uiso 0.336(4) 1 calc R U P B 2
C37D C -0.0186(6) 0.4485(6) 0.3890(4) 0.0375(10) Uani 0.336(4) 1 d . . P B 2
H37D H -0.058109 0.413494 0.386187 0.045 Uiso 0.336(4) 1 calc R U P B 2
C38D C -0.0436(9) 0.5155(10) 0.4066(6) 0.0609(19) Uani 0.336(4) 1 d . . P B 2
H38D H -0.097398 0.524324 0.387951 0.091 Uiso 0.336(4) 1 calc R U P B 2
H38E H -0.011364 0.551019 0.400780 0.091 Uiso 0.336(4) 1 calc R U P B 2
H38F H -0.037570 0.512964 0.442056 0.091 Uiso 0.336(4) 1 calc R U P B 2
C39D C -0.009(3) 0.466(4) 0.3333(18) 0.049(3) Uani 0.336(4) 1 d . . P B 2
H39D H -0.056531 0.484538 0.311480 0.073 Uiso 0.336(4) 1 calc R U P B 2
H39E H 0.003606 0.425453 0.318542 0.073 Uiso 0.336(4) 1 calc R U P B 2
H39F H 0.033037 0.497798 0.337621 0.073 Uiso 0.336(4) 1 calc R U P B 2
C40D C 0.1629(7) 0.2694(6) 0.4803(5) 0.0299(10) Uani 0.336(4) 1 d . . P B 2
H40D H 0.210334 0.266326 0.509573 0.036 Uiso 0.336(4) 1 calc R U P B 2
C41D C 0.0988(7) 0.2373(6) 0.4944(4) 0.0387(11) Uani 0.336(4) 1 d . . P B 2
H41D H 0.113850 0.192500 0.506228 0.058 Uiso 0.336(4) 1 calc R U P B 2
H41E H 0.052545 0.235723 0.465425 0.058 Uiso 0.336(4) 1 calc R U P B 2
H41F H 0.088263 0.262931 0.520782 0.058 Uiso 0.336(4) 1 calc R U P B 2
C42D C 0.182(4) 0.239(3) 0.435(2) 0.045(3) Uani 0.336(4) 1 d . . P B 2
H42D H 0.193009 0.191953 0.441023 0.068 Uiso 0.336(4) 1 calc R U P B 2
H42E H 0.226278 0.261314 0.430565 0.068 Uiso 0.336(4) 1 calc R U P B 2
H42F H 0.137445 0.244350 0.405084 0.068 Uiso 0.336(4) 1 calc R U P B 2
C43 C 0.60753(19) 0.31590(16) 0.43983(12) 0.0276(6) Uani 1 1 d . . . . .
C44 C 0.67400(19) 0.34722(15) 0.47004(12) 0.0266(6) Uani 1 1 d . . . . .
H44 H 0.679772 0.355038 0.503974 0.032 Uiso 1 1 calc R U . . .
C45 C 0.73142(18) 0.36691(15) 0.45088(12) 0.0252(6) Uani 1 1 d . . . . .
C46 C 0.72190(18) 0.35729(15) 0.40052(11) 0.0250(6) Uani 1 1 d . . . . .
H46 H 0.760926 0.371198 0.387363 0.030 Uiso 1 1 calc R U . . .
C47 C 0.65558(18) 0.32745(16) 0.36938(11) 0.0259(6) Uani 1 1 d . . . . .
C48 C 0.5996(2) 0.30698(16) 0.38985(12) 0.0282(6) Uani 1 1 d . . . . .
H48 H 0.554584 0.286279 0.369031 0.034 Uiso 1 1 calc R U . . .
C49 C 0.80808(17) 0.39015(15) 0.48374(11) 0.0249(6) Uani 1 1 d . . . . .
C50 C 0.86846(19) 0.34403(16) 0.49927(12) 0.0305(7) Uani 1 1 d . . . . .
C51 C 0.9400(2) 0.36546(19) 0.52844(13) 0.0376(8) Uani 1 1 d . . . . .
H51 H 0.980676 0.334406 0.538111 0.045 Uiso 1 1 calc R U . . .
C52 C 0.9548(2) 0.4291(2) 0.54398(13) 0.0380(8) Uani 1 1 d . . . . .
C53 C 0.8942(2) 0.47434(17) 0.52936(13) 0.0350(7) Uani 1 1 d . . . . .
H53 H 0.903241 0.518648 0.540348 0.042 Uiso 1 1 calc R U . . .
C54 C 0.82116(19) 0.45639(16) 0.49919(12) 0.0287(6) Uani 1 1 d . . . . .
C55 C 0.8540(3) 0.27150(19) 0.48527(16) 0.0451(9) Uani 1 1 d . . . . .
H55 H 0.807750 0.269735 0.455094 0.054 Uiso 1 1 calc R U . . .
C56 C 0.8331(3) 0.2354(2) 0.52646(19) 0.0490(10) Uani 1 1 d . . . . .
H56A H 0.823155 0.188959 0.517454 0.074 Uiso 1 1 calc R U . . .
H56B H 0.787131 0.255378 0.530835 0.074 Uiso 1 1 calc R U . . .
H56C H 0.875778 0.238810 0.557479 0.074 Uiso 1 1 calc R U . . .
C57 C 0.9179(4) 0.2368(3) 0.4723(2) 0.0646(13) Uani 1 1 d . . . . .
H57A H 0.899791 0.193679 0.457789 0.097 Uiso 1 1 calc R U . . .
H57B H 0.961777 0.230862 0.502323 0.097 Uiso 1 1 calc R U . . .
H57C H 0.933474 0.263299 0.448276 0.097 Uiso 1 1 calc R U . . .
C58 C 1.0347(2) 0.4483(2) 0.57739(16) 0.0468(9) Uani 1 1 d . . . . .
H58 H 1.069244 0.410257 0.577470 0.056 Uiso 1 1 calc R U . . .
C59 C 1.0357(2) 0.4580(2) 0.63064(16) 0.0481(10) Uani 1 1 d . . . . .
H59A H 1.088146 0.467947 0.651572 0.072 Uiso 1 1 calc R U . . .
H59B H 1.017967 0.417682 0.642503 0.072 Uiso 1 1 calc R U . . .
H59C H 1.001813 0.494609 0.632169 0.072 Uiso 1 1 calc R U . . .
C60 C 1.0669(3) 0.5063(3) 0.5585(2) 0.0789(19) Uani 1 1 d . . . . .
H60A H 1.119202 0.514793 0.580213 0.118 Uiso 1 1 calc R U . . .
H60B H 1.034819 0.545044 0.558107 0.118 Uiso 1 1 calc R U . . .
H60C H 1.067726 0.497294 0.524823 0.118 Uiso 1 1 calc R U . . .
C61 C 0.7574(2) 0.50680(18) 0.48110(15) 0.0347(7) Uani 1 1 d . . . . .
H61 H 0.707235 0.483435 0.474183 0.042 Uiso 1 1 calc R U . . .
C62 C 0.7615(3) 0.5604(2) 0.51985(17) 0.0518(10) Uani 1 1 d . . . . .
H62A H 0.714892 0.587264 0.509179 0.078 Uiso 1 1 calc R U . . .
H62B H 0.806398 0.588310 0.523351 0.078 Uiso 1 1 calc R U . . .
H62C H 0.765847 0.539719 0.551784 0.078 Uiso 1 1 calc R U . . .
C63 C 0.7601(3) 0.5381(2) 0.43325(16) 0.0443(9) Uani 1 1 d . . . . .
H63A H 0.720283 0.572042 0.422871 0.066 Uiso 1 1 calc R U . . .
H63B H 0.751186 0.504378 0.407419 0.066 Uiso 1 1 calc R U . . .
H63C H 0.810558 0.558237 0.438548 0.066 Uiso 1 1 calc R U . . .
C64 C 0.64747(18) 0.31273(15) 0.31601(11) 0.0240(6) Uani 1 1 d . . . . .
C65 C 0.6362(2) 0.24737(16) 0.29898(14) 0.0316(7) Uani 1 1 d . . . . .
C66 C 0.6268(2) 0.23442(17) 0.24900(13) 0.0316(7) Uani 1 1 d . . . . .
H66 H 0.618502 0.190283 0.237498 0.038 Uiso 1 1 calc R U . . .
C67 C 0.62925(18) 0.28339(16) 0.21580(12) 0.0265(6) Uani 1 1 d . . . . .
C68 C 0.64236(18) 0.34739(15) 0.23394(12) 0.0244(6) Uani 1 1 d . . . . .
H68 H 0.645419 0.381614 0.211857 0.029 Uiso 1 1 calc R U . . .
C69 C 0.65117(17) 0.36343(15) 0.28298(11) 0.0221(6) Uani 1 1 d . . . . .
C70 C 0.6396(3) 0.18839(19) 0.33235(16) 0.0539(11) Uani 1 1 d D . . . .
H70D H 0.653642 0.204552 0.367304 0.065 Uiso 0.48(3) 1 calc R U P C 2
H70 H 0.645708 0.205581 0.366349 0.065 Uiso 0.52(3) 1 calc R U P C 1
C71 C 0.5724(11) 0.1429(9) 0.3188(10) 0.067(3) Uani 0.52(3) 1 d D U P C 1
H71A H 0.580298 0.108420 0.344043 0.100 Uiso 0.52(3) 1 calc R U P C 1
H71B H 0.566951 0.122656 0.286555 0.100 Uiso 0.52(3) 1 calc R U P C 1
H71C H 0.525742 0.167656 0.316862 0.100 Uiso 0.52(3) 1 calc R U P C 1
C72 C 0.7151(11) 0.1499(9) 0.3350(11) 0.063(3) Uani 0.52(3) 1 d D U P C 1
H72A H 0.719734 0.111039 0.356135 0.095 Uiso 0.52(3) 1 calc R U P C 1
H72B H 0.759573 0.178657 0.348816 0.095 Uiso 0.52(3) 1 calc R U P C 1
H72C H 0.713106 0.136032 0.301542 0.095 Uiso 0.52(3) 1 calc R U P C 1
C71D C 0.5545(10) 0.1608(10) 0.3173(11) 0.067(3) Uani 0.48(3) 1 d D U P C 2
H71D H 0.551993 0.124566 0.339527 0.100 Uiso 0.48(3) 1 calc R U P C 2
H71E H 0.539354 0.144626 0.283058 0.100 Uiso 0.48(3) 1 calc R U P C 2
H71F H 0.519573 0.196006 0.319957 0.100 Uiso 0.48(3) 1 calc R U P C 2
C72D C 0.6951(13) 0.1366(9) 0.3302(12) 0.063(3) Uani 0.48(3) 1 d D U P C 2
H72D H 0.747419 0.152904 0.345521 0.095 Uiso 0.48(3) 1 calc R U P C 2
H72E H 0.687718 0.125046 0.295513 0.095 Uiso 0.48(3) 1 calc R U P C 2
H72F H 0.686827 0.097508 0.348083 0.095 Uiso 0.48(3) 1 calc R U P C 2
C73 C 0.6169(2) 0.26848(18) 0.16156(13) 0.0313(7) Uani 1 1 d . . . . .
H73 H 0.634108 0.307728 0.146613 0.038 Uiso 1 1 calc R U . . .
C74 C 0.5328(2) 0.2576(2) 0.13422(15) 0.0421(9) Uani 1 1 d . . . . .
H74A H 0.525496 0.251237 0.098854 0.063 Uiso 1 1 calc R U . . .
H74B H 0.503368 0.296108 0.138599 0.063 Uiso 1 1 calc R U . . .
H74C H 0.514858 0.218480 0.147481 0.063 Uiso 1 1 calc R U . . .
C75 C 0.6646(2) 0.2095(2) 0.15528(16) 0.0438(9) Uani 1 1 d . . . . .
H75A H 0.660428 0.204592 0.120220 0.066 Uiso 1 1 calc R U . . .
H75B H 0.645607 0.169481 0.166783 0.066 Uiso 1 1 calc R U . . .
H75C H 0.718466 0.216462 0.174826 0.066 Uiso 1 1 calc R U . . .
C76 C 0.66476(18) 0.43515(15) 0.29806(12) 0.0267(6) Uani 1 1 d . . . . .
H76 H 0.662714 0.439548 0.332664 0.032 Uiso 1 1 calc R U . . .
C77 C 0.6032(2) 0.47995(18) 0.26459(14) 0.0400(8) Uani 1 1 d . . . . .
H77A H 0.613597 0.525669 0.275683 0.060 Uiso 1 1 calc R U . . .
H77B H 0.552756 0.466814 0.266253 0.060 Uiso 1 1 calc R U . . .
H77C H 0.603845 0.476101 0.230342 0.060 Uiso 1 1 calc R U . . .
C78 C 0.7445(2) 0.45771(18) 0.29776(15) 0.0380(8) Uani 1 1 d . . . . .
H78A H 0.753033 0.503421 0.309210 0.057 Uiso 1 1 calc R U . . .
H78B H 0.747485 0.454626 0.264004 0.057 Uiso 1 1 calc R U . . .
H78C H 0.783853 0.429463 0.319877 0.057 Uiso 1 1 calc R U . . .
K1 K 0.25683(5) 0.74588(4) 0.73320(3) 0.03142(14) Uani 1 1 d D . . . .
O101 O 0.29178(15) 0.76680(14) 0.83452(9) 0.0371(6) Uani 1 1 d . . . . .
O102 O 0.17007(14) 0.83761(13) 0.76845(9) 0.0342(5) Uani 1 1 d . . . . .
O103 O 0.11582(15) 0.79026(13) 0.66812(9) 0.0381(6) Uani 1 1 d . . . . .
O105 O 0.22114(14) 0.72430(14) 0.63180(9) 0.0369(6) Uani 1 1 d . . . . .
O106 O 0.34494(14) 0.65604(13) 0.69775(9) 0.0339(5) Uani 1 1 d . . . . .
O107 O 0.39764(15) 0.69970(13) 0.79887(10) 0.0379(6) Uani 1 1 d . . . . .
C101 C 0.2648(2) 0.8273(2) 0.84762(14) 0.0385(8) Uani 1 1 d . . . . .
H10A H 0.292451 0.864554 0.838584 0.046 Uiso 1 1 calc R U . . .
H10B H 0.273571 0.828808 0.883808 0.046 Uiso 1 1 calc R U . . .
C102 C 0.1803(2) 0.8321(2) 0.81999(13) 0.0382(8) Uani 1 1 d . . . . .
H10C H 0.153567 0.792387 0.826366 0.046 Uiso 1 1 calc R U . . .
H10D H 0.158300 0.871092 0.831454 0.046 Uiso 1 1 calc R U . . .
C103 C 0.0913(2) 0.83240(19) 0.73945(14) 0.0361(8) Uani 1 1 d . . . . .
H10E H 0.060494 0.864909 0.751011 0.043 Uiso 1 1 calc R U . . .
H10F H 0.071889 0.787825 0.743100 0.043 Uiso 1 1 calc R U . . .
C104 C 0.0837(2) 0.8450(2) 0.68643(15) 0.0390(8) Uani 1 1 d . . . . .
H10G H 0.028960 0.850259 0.666827 0.047 Uiso 1 1 calc R U . . .
H10H H 0.111167 0.885901 0.683463 0.047 Uiso 1 1 calc R U . . .
C105 C 0.1202(2) 0.8014(2) 0.61940(14) 0.0416(9) Uani 1 1 d . . . . .
H10I H 0.157655 0.836684 0.620152 0.050 Uiso 1 1 calc R U . . .
H10J H 0.069445 0.815093 0.596833 0.050 Uiso 1 1 calc R U . . .
C106 C 0.1447(2) 0.7385(2) 0.60158(15) 0.0426(9) Uani 1 1 d . . . . .
H10K H 0.109984 0.702252 0.603900 0.051 Uiso 1 1 calc R U . . .
H10L H 0.142747 0.742987 0.566513 0.051 Uiso 1 1 calc R U . . .
C107 C 0.2504(2) 0.66551(19) 0.61854(14) 0.0380(8) Uani 1 1 d . . . . .
H10M H 0.241920 0.664723 0.582377 0.046 Uiso 1 1 calc R U . . .
H10N H 0.223976 0.627113 0.627187 0.046 Uiso 1 1 calc R U . . .
C108 C 0.3348(2) 0.66238(19) 0.64621(14) 0.0363(8) Uani 1 1 d . . . . .
H10O H 0.358002 0.624210 0.634629 0.044 Uiso 1 1 calc R U . . .
H10P H 0.360329 0.702900 0.640071 0.044 Uiso 1 1 calc R U . . .
C109 C 0.4238(2) 0.65976(19) 0.72710(14) 0.0364(8) Uani 1 1 d . . . . .
H10Q H 0.444230 0.704227 0.724497 0.044 Uiso 1 1 calc R U . . .
H10R H 0.454198 0.627205 0.715291 0.044 Uiso 1 1 calc R U . . .
C110 C 0.4292(2) 0.6454(2) 0.78011(14) 0.0389(8) Uani 1 1 d . . . . .
H11A H 0.400420 0.604760 0.781804 0.047 Uiso 1 1 calc R U . . .
H11B H 0.483449 0.638885 0.800261 0.047 Uiso 1 1 calc R U . . .
C111 C 0.3896(2) 0.6868(2) 0.84639(14) 0.0428(9) Uani 1 1 d . . . . .
H11C H 0.438706 0.670485 0.869448 0.051 Uiso 1 1 calc R U . . .
H11D H 0.349752 0.652948 0.843555 0.051 Uiso 1 1 calc R U . . .
C112 C 0.3673(2) 0.7500(2) 0.86543(15) 0.0446(10) Uani 1 1 d . . . . .
H11E H 0.367872 0.744410 0.900160 0.054 Uiso 1 1 calc R U . . .
H11F H 0.403832 0.785318 0.864427 0.054 Uiso 1 1 calc R U . . .
O108 O 0.3276(12) 0.8453(6) 0.6991(5) 0.068(2) Uani 0.607(15) 1 d D U P D 1
C113 C 0.3488(10) 0.9019(6) 0.7315(5) 0.079(4) Uani 0.607(15) 1 d D U P D 1
H11G H 0.393753 0.891334 0.760515 0.095 Uiso 0.607(15) 1 calc R U P D 1
H11H H 0.305745 0.914790 0.743472 0.095 Uiso 0.607(15) 1 calc R U P D 1
C114 C 0.3676(10) 0.9561(5) 0.7027(5) 0.084(3) Uani 0.607(15) 1 d D U P D 1
H11I H 0.423781 0.961159 0.710736 0.101 Uiso 0.607(15) 1 calc R U P D 1
H11J H 0.345604 0.998256 0.709406 0.101 Uiso 0.607(15) 1 calc R U P D 1
C115 C 0.3320(15) 0.9358(6) 0.6501(5) 0.069(3) Uani 0.607(15) 1 d D U P D 1
H11K H 0.360341 0.954383 0.628797 0.082 Uiso 0.607(15) 1 calc R U P D 1
H11L H 0.277777 0.950105 0.637363 0.082 Uiso 0.607(15) 1 calc R U P D 1
C116 C 0.3379(10) 0.8616(7) 0.6521(5) 0.057(2) Uani 0.607(15) 1 d D U P D 1
H11M H 0.297358 0.841287 0.624288 0.069 Uiso 0.607(15) 1 calc R U P D 1
H11N H 0.388650 0.846807 0.651017 0.069 Uiso 0.607(15) 1 calc R U P D 1
O18D O 0.3329(19) 0.8493(9) 0.7095(9) 0.068(2) Uani 0.393(15) 1 d D U P D 2
C13D C 0.3201(17) 0.9134(10) 0.7253(8) 0.079(4) Uani 0.393(15) 1 d D U P D 2
H13G H 0.361463 0.924664 0.756213 0.095 Uiso 0.393(15) 1 calc R U P D 2
H13H H 0.270719 0.914268 0.732457 0.095 Uiso 0.393(15) 1 calc R U P D 2
C14D C 0.3185(15) 0.9612(7) 0.6876(7) 0.084(3) Uani 0.393(15) 1 d D U P D 2
H14I H 0.363112 0.991150 0.698901 0.101 Uiso 0.393(15) 1 calc R U P D 2
H14J H 0.270894 0.987728 0.679421 0.101 Uiso 0.393(15) 1 calc R U P D 2
C15D C 0.321(2) 0.9221(10) 0.6431(8) 0.069(3) Uani 0.393(15) 1 d D U P D 2
H15K H 0.355323 0.943392 0.626623 0.082 Uiso 0.393(15) 1 calc R U P D 2
H15L H 0.269533 0.916885 0.618832 0.082 Uiso 0.393(15) 1 calc R U P D 2
C16D C 0.3536(16) 0.8565(11) 0.6655(8) 0.057(2) Uani 0.393(15) 1 d D U P D 2
H16M H 0.331663 0.820204 0.642081 0.069 Uiso 0.393(15) 1 calc R U P D 2
H16N H 0.410122 0.855880 0.673437 0.069 Uiso 0.393(15) 1 calc R U P D 2
O109 O 0.1835(4) 0.6457(2) 0.7638(2) 0.0666(13) Uani 0.841(7) 1 d D U P D 1
C117 C 0.1694(4) 0.6314(3) 0.8085(3) 0.0587(15) Uani 0.841(7) 1 d D U P D 1
H11O H 0.114560 0.638197 0.804992 0.070 Uiso 0.841(7) 1 calc R U P D 1
H11P H 0.200696 0.660120 0.835516 0.070 Uiso 0.841(7) 1 calc R U P D 1
C118 C 0.1912(5) 0.5608(3) 0.8195(3) 0.0681(18) Uani 0.841(7) 1 d D U P D 1
H11Q H 0.162484 0.540408 0.839903 0.082 Uiso 0.841(7) 1 calc R U P D 1
H11R H 0.246946 0.555915 0.836569 0.082 Uiso 0.841(7) 1 calc R U P D 1
C119 C 0.1682(7) 0.5312(4) 0.7677(3) 0.102(3) Uani 0.841(7) 1 d D U P D 1
H11S H 0.203677 0.495332 0.765902 0.123 Uiso 0.841(7) 1 calc R U P D 1
H11T H 0.115399 0.513315 0.758432 0.123 Uiso 0.841(7) 1 calc R U P D 1
C120 C 0.1725(6) 0.5864(3) 0.7342(3) 0.081(2) Uani 0.841(7) 1 d D U P D 1
H12A H 0.216032 0.579758 0.721121 0.097 Uiso 0.841(7) 1 calc R U P D 1
H12B H 0.124580 0.589206 0.705862 0.097 Uiso 0.841(7) 1 calc R U P D 1
O19D O 0.181(2) 0.6371(11) 0.7512(12) 0.0666(13) Uani 0.159(7) 1 d D U P D 2
C17D C 0.1392(19) 0.6476(14) 0.7836(12) 0.0587(15) Uani 0.159(7) 1 d D U P D 2
H17O H 0.085218 0.633879 0.768184 0.070 Uiso 0.159(7) 1 calc R U P D 2
H17P H 0.140237 0.694706 0.792634 0.070 Uiso 0.159(7) 1 calc R U P D 2
C18D C 0.176(2) 0.6071(18) 0.8280(10) 0.0681(18) Uani 0.159(7) 1 d D U P D 2
H18Q H 0.140091 0.595991 0.846175 0.082 Uiso 0.159(7) 1 calc R U P D 2
H18R H 0.221582 0.629783 0.850763 0.082 Uiso 0.159(7) 1 calc R U P D 2
C19D C 0.200(4) 0.5457(17) 0.8054(18) 0.102(3) Uani 0.159(7) 1 d D U P D 2
H19S H 0.247320 0.525785 0.828249 0.123 Uiso 0.159(7) 1 calc R U P D 2
H19T H 0.158790 0.512393 0.796697 0.123 Uiso 0.159(7) 1 calc R U P D 2
C20D C 0.214(3) 0.5723(15) 0.7602(14) 0.081(2) Uani 0.159(7) 1 d D U P D 2
H20D H 0.270070 0.574577 0.765320 0.097 Uiso 0.159(7) 1 calc R U P D 2
H20E H 0.190431 0.543361 0.731502 0.097 Uiso 0.159(7) 1 calc R U P D 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
P1 N1 1.573(5) . ?
P1 O2 1.667(4) . ?
P1 O1 1.681(3) . ?
O1 C80 1.458(7) . ?
O2 C84 1.437(7) . ?
N1 C1 1.353(5) . ?
C80 C81 1.479(8) . ?
C80 C82 1.517(8) . ?
C80 C83 1.521(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.520(8) . ?
C84 C87 1.520(8) . ?
C84 C86 1.540(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
P1D N1D 1.552(15) . ?
P1D O2D 1.681(8) . ?
P1D O1D 1.688(8) . ?
O1D C80D 1.46(2) . ?
O2D C84D 1.44(2) . ?
N1D C1 1.344(10) . ?
C80D C82D 1.501(18) . ?
C80D C81D 1.518(19) . ?
C80D C83D 1.523(18) . ?
C81D H81D 0.9800 . ?
C81D H81E 0.9800 . ?
C81D H81F 0.9800 . ?
C82D H82D 0.9800 . ?
C82D H82E 0.9800 . ?
C82D H82F 0.9800 . ?
C83D H83D 0.9800 . ?
C83D H83E 0.9800 . ?
C83D H83F 0.9800 . ?
C84D C87D 1.516(19) . ?
C84D C85D 1.528(19) . ?
C84D C86D 1.537(19) . ?
C85D H85D 0.9800 . ?
C85D H85E 0.9800 . ?
C85D H85F 0.9800 . ?
C86D H86D 0.9800 . ?
C86D H86E 0.9800 . ?
C86D H86F 0.9800 . ?
C87D H87D 0.9800 . ?
C87D H87E 0.9800 . ?
C87D H87F 0.9800 . ?
C1 C6 1.431(4) . ?
C1 C2 1.444(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.492(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 C43 1.494(4) . ?
C7 C12 1.390(5) . ?
C7 C8 1.397(5) . ?
C8 C9 1.400(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(5) . ?
C9 C13 1.495(4) . ?
C10 C11 1.400(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 C28D 1.464(10) . ?
C11 C28 1.528(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.412(5) . ?
C13 C14 1.419(4) . ?
C14 C15 1.398(4) . ?
C14 C19 1.524(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 C22 1.514(4) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C25 1.523(5) . ?
C19 C20 1.524(5) . ?
C19 C21 1.529(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.526(5) . ?
C22 C24 1.535(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.518(7) . ?
C25 C26 1.549(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.535(8) . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 C37 1.547(6) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C40 1.569(7) . ?
C34 C35 1.506(14) . ?
C34 C36 1.509(10) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.509(9) . ?
C37 C39 1.52(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.52(3) . ?
C40 C41 1.537(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C28D C29D 1.3900 . ?
C28D C33D 1.3900 . ?
C29D C30D 1.3900 . ?
C29D C34D 1.51(2) . ?
C30D C31D 1.3900 . ?
C30D H30D 0.9500 . ?
C31D C32D 1.3900 . ?
C31D C37D 1.587(14) . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C40D 1.484(15) . ?
C34D C36D 1.52(2) . ?
C34D C35D 1.58(3) . ?
C34D H34D 1.0000 . ?
C35D H35D 0.9800 . ?
C35D H35E 0.9800 . ?
C35D H35F 0.9800 . ?
C36D H36D 0.9800 . ?
C36D H36E 0.9800 . ?
C36D H36F 0.9800 . ?
C37D C38D 1.57(2) . ?
C37D C39D 1.69(5) . ?
C37D H37D 1.0000 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40D C41D 1.506(16) . ?
C40D C42D 1.56(5) . ?
C40D H40D 1.0000 . ?
C41D H41D 0.9800 . ?
C41D H41E 0.9800 . ?
C41D H41F 0.9800 . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 0.9800 . ?
C43 C48 1.393(5) . ?
C43 C44 1.404(5) . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(4) . ?
C45 C49 1.500(4) . ?
C46 C47 1.398(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(4) . ?
C47 C64 1.507(4) . ?
C48 H48 0.9500 . ?
C49 C54 1.412(4) . ?
C49 C50 1.412(4) . ?
C50 C51 1.384(5) . ?
C50 C55 1.527(5) . ?
C51 C52 1.365(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(5) . ?
C52 C58 1.526(5) . ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C54 C61 1.518(5) . ?
C55 C57 1.511(7) . ?
C55 C56 1.529(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.492(7) . ?
C58 C59 1.520(6) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.516(5) . ?
C61 C62 1.533(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.406(4) . ?
C64 C69 1.410(4) . ?
C65 C66 1.401(5) . ?
C65 C70 1.517(5) . ?
C66 C67 1.381(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(4) . ?
C67 C73 1.517(4) . ?
C68 C69 1.390(4) . ?
C68 H68 0.9500 . ?
C69 C76 1.517(4) . ?
C70 C72D 1.480(15) . ?
C70 C71 1.492(13) . ?
C70 C72 1.574(14) . ?
C70 C71D 1.587(15) . ?
C70 H70D 1.0000 . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71D H71D 0.9800 . ?
C71D H71E 0.9800 . ?
C71D H71F 0.9800 . ?
C72D H72D 0.9800 . ?
C72D H72E 0.9800 . ?
C72D H72F 0.9800 . ?
C73 C74 1.512(5) . ?
C73 C75 1.528(5) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.527(5) . ?
C76 C78 1.537(5) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
K1 O18D 2.723(15) . ?
K1 O109 2.729(5) . ?
K1 O108 2.739(10) . ?
K1 O19D 2.74(2) . ?
K1 O101 2.779(3) . ?
K1 O105 2.782(3) . ?
K1 O103 2.815(3) . ?
K1 O106 2.827(3) . ?
K1 O107 2.830(3) . ?
K1 O102 2.832(3) . ?
O101 C101 1.418(5) . ?
O101 C112 1.429(5) . ?
O102 C102 1.421(4) . ?
O102 C103 1.427(5) . ?
O103 C105 1.430(4) . ?
O103 C104 1.431(4) . ?
O105 C107 1.409(4) . ?
O105 C106 1.425(5) . ?
O106 C108 1.423(4) . ?
O106 C109 1.427(4) . ?
O107 C110 1.424(4) . ?
O107 C111 1.428(4) . ?
C101 C102 1.505(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.491(5) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.495(6) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.501(6) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.507(5) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.499(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O108 C116 1.444(11) . ?
O108 C113 1.447(13) . ?
C113 C114 1.476(13) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.488(16) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.510(13) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
O18D C13D 1.421(18) . ?
O18D C16D 1.424(16) . ?
C13D C14D 1.440(17) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.51(2) . ?
C14D H14I 0.9900 . ?
C14D H14J 0.9900 . ?
C15D C16D 1.516(18) . ?
C15D H15K 0.9900 . ?
C15D H15L 0.9900 . ?
C16D H16M 0.9900 . ?
C16D H16N 0.9900 . ?
O109 C117 1.404(8) . ?
O109 C120 1.449(8) . ?
C117 C118 1.496(9) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 C119 1.521(11) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C120 1.489(10) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
O19D C17D 1.39(2) . ?
O19D C20D 1.44(2) . ?
C17D C18D 1.48(2) . ?
C17D H17O 0.9900 . ?
C17D H17P 0.9900 . ?
C18D C19D 1.53(3) . ?
C18D H18Q 0.9900 . ?
C18D H18R 0.9900 . ?
C19D C20D 1.49(2) . ?
C19D H19S 0.9900 . ?
C19D H19T 0.9900 . ?
C20D H20D 0.9900 . ?
C20D H20E 0.9900 . ?
 
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
N1 P1 O2 101.1(4) . . ?
N1 P1 O1 101.9(2) . . ?
O2 P1 O1 93.25(18) . . ?
C80 O1 P1 124.3(4) . . ?
C84 O2 P1 120.5(4) . . ?
C1 N1 P1 135.8(4) . . ?
O1 C80 C81 104.6(5) . . ?
O1 C80 C82 110.7(5) . . ?
C81 C80 C82 113.7(6) . . ?
O1 C80 C83 106.7(5) . . ?
C81 C80 C83 111.8(6) . . ?
C82 C80 C83 109.1(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O2 C84 C85 113.3(5) . . ?
O2 C84 C87 109.5(5) . . ?
C85 C84 C87 112.1(6) . . ?
O2 C84 C86 102.9(5) . . ?
C85 C84 C86 109.8(6) . . ?
C87 C84 C86 108.6(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N1D P1D O2D 108.1(8) . . ?
N1D P1D O1D 99.7(9) . . ?
O2D P1D O1D 89.9(6) . . ?
C80D O1D P1D 134.6(12) . . ?
C84D O2D P1D 109.5(12) . . ?
C1 N1D P1D 139(2) . . ?
O1D C80D C82D 105.4(18) . . ?
O1D C80D C81D 101.7(17) . . ?
C82D C80D C81D 105.8(18) . . ?
O1D C80D C83D 107.1(15) . . ?
C82D C80D C83D 126.0(19) . . ?
C81D C80D C83D 108.2(17) . . ?
C80D C81D H81D 109.5 . . ?
C80D C81D H81E 109.5 . . ?
H81D C81D H81E 109.5 . . ?
C80D C81D H81F 109.5 . . ?
H81D C81D H81F 109.5 . . ?
H81E C81D H81F 109.5 . . ?
C80D C82D H82D 109.5 . . ?
C80D C82D H82E 109.5 . . ?
H82D C82D H82E 109.5 . . ?
C80D C82D H82F 109.5 . . ?
H82D C82D H82F 109.5 . . ?
H82E C82D H82F 109.5 . . ?
C80D C83D H83D 109.5 . . ?
C80D C83D H83E 109.5 . . ?
H83D C83D H83E 109.5 . . ?
C80D C83D H83F 109.5 . . ?
H83D C83D H83F 109.5 . . ?
H83E C83D H83F 109.5 . . ?
O2D C84D C87D 106.4(16) . . ?
O2D C84D C85D 103.2(16) . . ?
C87D C84D C85D 109.5(18) . . ?
O2D C84D C86D 123.6(19) . . ?
C87D C84D C86D 107.5(17) . . ?
C85D C84D C86D 106.2(18) . . ?
C84D C85D H85D 109.5 . . ?
C84D C85D H85E 109.5 . . ?
H85D C85D H85E 109.5 . . ?
C84D C85D H85F 109.5 . . ?
H85D C85D H85F 109.5 . . ?
H85E C85D H85F 109.5 . . ?
C84D C86D H86D 109.5 . . ?
C84D C86D H86E 109.5 . . ?
H86D C86D H86E 109.5 . . ?
C84D C86D H86F 109.5 . . ?
H86D C86D H86F 109.5 . . ?
H86E C86D H86F 109.5 . . ?
C84D C87D H87D 109.5 . . ?
C84D C87D H87E 109.5 . . ?
H87D C87D H87E 109.5 . . ?
C84D C87D H87F 109.5 . . ?
H87D C87D H87F 109.5 . . ?
H87E C87D H87F 109.5 . . ?
N1D C1 C6 121.5(6) . . ?
N1 C1 C6 130.5(4) . . ?
N1D C1 C2 123.2(6) . . ?
N1 C1 C2 114.3(4) . . ?
C6 C1 C2 115.2(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 C7 117.6(3) . . ?
C1 C2 C7 120.3(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C43 115.5(3) . . ?
C1 C6 C43 124.0(3) . . ?
C12 C7 C8 118.1(3) . . ?
C12 C7 C2 121.2(3) . . ?
C8 C7 C2 120.5(3) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 C13 121.6(3) . . ?
C8 C9 C13 120.3(3) . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C28D 123.6(11) . . ?
C10 C11 C28D 117.7(11) . . ?
C12 C11 C28 119.5(6) . . ?
C10 C11 C28 121.9(6) . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 C9 120.4(3) . . ?
C14 C13 C9 120.9(3) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 C19 117.5(3) . . ?
C13 C14 C19 123.4(3) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.7(3) . . ?
C15 C16 C22 120.4(3) . . ?
C17 C16 C22 121.9(3) . . ?
C16 C17 C18 122.5(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 C25 116.9(3) . . ?
C13 C18 C25 123.4(3) . . ?
C14 C19 C20 111.1(3) . . ?
C14 C19 C21 111.6(3) . . ?
C20 C19 C21 110.1(3) . . ?
C14 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 113.2(3) . . ?
C16 C22 C24 110.1(3) . . ?
C23 C22 C24 110.9(3) . . ?
C16 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C18 111.9(4) . . ?
C27 C25 C26 111.8(5) . . ?
C18 C25 C26 110.2(4) . . ?
C27 C25 H25 107.6 . . ?
C18 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C11 116.9(5) . . ?
C33 C28 C11 123.0(5) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C34 121.7(5) . . ?
C30 C29 C34 118.2(5) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C37 119.1(4) . . ?
C32 C31 C37 120.9(4) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 C40 114.1(4) . . ?
C28 C33 C40 125.8(4) . . ?
C35 C34 C36 112.1(9) . . ?
C35 C34 C29 109.7(8) . . ?
C36 C34 C29 113.0(6) . . ?
C35 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C29 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 107.9(9) . . ?
C38 C37 C31 111.8(5) . . ?
C39 C37 C31 111.1(11) . . ?
C38 C37 H37 108.7 . . ?
C39 C37 H37 108.7 . . ?
C31 C37 H37 108.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 107.2(12) . . ?
C42 C40 C33 115.0(12) . . ?
C41 C40 C33 116.1(5) . . ?
C42 C40 H40 105.9 . . ?
C41 C40 H40 105.9 . . ?
C33 C40 H40 105.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29D C28D C33D 120.0 . . ?
C29D C28D C11 126.8(10) . . ?
C33D C28D C11 113.2(10) . . ?
C28D C29D C30D 120.0 . . ?
C28D C29D C34D 122.1(11) . . ?
C30D C29D C34D 117.9(11) . . ?
C31D C30D C29D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C32D C31D C30D 120.0 . . ?
C32D C31D C37D 120.0(8) . . ?
C30D C31D C37D 120.0(8) . . ?
C31D C32D C33D 120.0 . . ?
C31D C32D H32D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C32D C33D C28D 120.0 . . ?
C32D C33D C40D 119.6(10) . . ?
C28D C33D C40D 120.2(10) . . ?
C29D C34D C36D 116.4(14) . . ?
C29D C34D C35D 112.5(19) . . ?
C36D C34D C35D 106(2) . . ?
C29D C34D H34D 107.0 . . ?
C36D C34D H34D 107.0 . . ?
C35D C34D H34D 107.0 . . ?
C34D C35D H35D 109.5 . . ?
C34D C35D H35E 109.5 . . ?
H35D C35D H35E 109.5 . . ?
C34D C35D H35F 109.5 . . ?
H35D C35D H35F 109.5 . . ?
H35E C35D H35F 109.5 . . ?
C34D C36D H36D 109.5 . . ?
C34D C36D H36E 109.5 . . ?
H36D C36D H36E 109.5 . . ?
C34D C36D H36F 109.5 . . ?
H36D C36D H36F 109.5 . . ?
H36E C36D H36F 109.5 . . ?
C38D C37D C31D 111.6(10) . . ?
C38D C37D C39D 104(3) . . ?
C31D C37D C39D 107(2) . . ?
C38D C37D H37D 111.4 . . ?
C31D C37D H37D 111.4 . . ?
C39D C37D H37D 111.4 . . ?
C37D C38D H38D 109.5 . . ?
C37D C38D H38E 109.5 . . ?
H38D C38D H38E 109.5 . . ?
C37D C38D H38F 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C37D C39D H39D 109.5 . . ?
C37D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C37D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C33D C40D C41D 112.2(12) . . ?
C33D C40D C42D 106(3) . . ?
C41D C40D C42D 116(2) . . ?
C33D C40D H40D 107.5 . . ?
C41D C40D H40D 107.5 . . ?
C42D C40D H40D 107.5 . . ?
C40D C41D H41D 109.5 . . ?
C40D C41D H41E 109.5 . . ?
H41D C41D H41E 109.5 . . ?
C40D C41D H41F 109.5 . . ?
H41D C41D H41F 109.5 . . ?
H41E C41D H41F 109.5 . . ?
C40D C42D H42D 109.5 . . ?
C40D C42D H42E 109.5 . . ?
H42D C42D H42E 109.5 . . ?
C40D C42D H42F 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?
C48 C43 C44 118.3(3) . . ?
C48 C43 C6 120.1(3) . . ?
C44 C43 C6 120.7(3) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 C49 121.7(3) . . ?
C46 C45 C49 118.1(3) . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 C64 120.6(3) . . ?
C46 C47 C64 120.9(3) . . ?
C43 C48 C47 122.2(3) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C54 C49 C50 119.7(3) . . ?
C54 C49 C45 121.9(3) . . ?
C50 C49 C45 118.5(3) . . ?
C51 C50 C49 118.8(3) . . ?
C51 C50 C55 120.9(3) . . ?
C49 C50 C55 120.2(3) . . ?
C52 C51 C50 123.1(3) . . ?
C52 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
C51 C52 C53 117.8(3) . . ?
C51 C52 C58 119.9(3) . . ?
C53 C52 C58 122.3(4) . . ?
C54 C53 C52 122.1(3) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C49 118.5(3) . . ?
C53 C54 C61 121.5(3) . . ?
C49 C54 C61 120.0(3) . . ?
C57 C55 C50 115.4(4) . . ?
C57 C55 C56 111.4(4) . . ?
C50 C55 C56 109.1(3) . . ?
C57 C55 H55 106.8 . . ?
C50 C55 H55 106.8 . . ?
C56 C55 H55 106.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 111.9(4) . . ?
C60 C58 C52 113.0(4) . . ?
C59 C58 C52 111.2(3) . . ?
C60 C58 H58 106.8 . . ?
C59 C58 H58 106.8 . . ?
C52 C58 H58 106.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C54 110.4(3) . . ?
C63 C61 C62 109.8(3) . . ?
C54 C61 C62 112.2(3) . . ?
C63 C61 H61 108.1 . . ?
C54 C61 H61 108.1 . . ?
C62 C61 H61 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 119.6(3) . . ?
C65 C64 C47 119.4(3) . . ?
C69 C64 C47 121.0(3) . . ?
C66 C65 C64 119.0(3) . . ?
C66 C65 C70 117.0(3) . . ?
C64 C65 C70 123.9(3) . . ?
C67 C66 C65 122.5(3) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C66 C67 C68 117.3(3) . . ?
C66 C67 C73 121.6(3) . . ?
C68 C67 C73 121.1(3) . . ?
C69 C68 C67 122.8(3) . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C68 C69 C64 118.8(3) . . ?
C68 C69 C76 117.7(3) . . ?
C64 C69 C76 123.5(3) . . ?
C72D C70 C65 115.4(12) . . ?
C71 C70 C65 117.4(11) . . ?
C71 C70 C72 110.5(9) . . ?
C65 C70 C72 106.5(10) . . ?
C72D C70 C71D 111.7(9) . . ?
C65 C70 C71D 105.5(10) . . ?
C72D C70 H70D 108.0 . . ?
C65 C70 H70D 108.0 . . ?
C71D C70 H70D 108.0 . . ?
C71 C70 H70 107.4 . . ?
C65 C70 H70 107.4 . . ?
C72 C70 H70 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71D H71D 109.5 . . ?
C70 C71D H71E 109.5 . . ?
H71D C71D H71E 109.5 . . ?
C70 C71D H71F 109.5 . . ?
H71D C71D H71F 109.5 . . ?
H71E C71D H71F 109.5 . . ?
C70 C72D H72D 109.5 . . ?
C70 C72D H72E 109.5 . . ?
H72D C72D H72E 109.5 . . ?
C70 C72D H72F 109.5 . . ?
H72D C72D H72F 109.5 . . ?
H72E C72D H72F 109.5 . . ?
C74 C73 C67 110.7(3) . . ?
C74 C73 C75 110.9(3) . . ?
C67 C73 C75 111.6(3) . . ?
C74 C73 H73 107.8 . . ?
C67 C73 H73 107.8 . . ?
C75 C73 H73 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C69 C76 C77 111.9(3) . . ?
C69 C76 C78 110.9(3) . . ?
C77 C76 C78 109.8(3) . . ?
C69 C76 H76 108.0 . . ?
C77 C76 H76 108.0 . . ?
C78 C76 H76 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O109 K1 O108 178.0(4) . . ?
O18D K1 O19D 175.9(8) . . ?
O18D K1 O101 99.7(5) . . ?
O109 K1 O101 76.08(13) . . ?
O108 K1 O101 105.9(3) . . ?
O19D K1 O101 84.0(7) . . ?
O18D K1 O105 80.6(5) . . ?
O109 K1 O105 103.54(13) . . ?
O108 K1 O105 74.5(3) . . ?
O19D K1 O105 95.6(7) . . ?
O101 K1 O105 179.62(11) . . ?
O18D K1 O103 91.6(7) . . ?
O109 K1 O103 90.24(17) . . ?
O108 K1 O103 88.4(5) . . ?
O19D K1 O103 88.0(8) . . ?
O101 K1 O103 119.77(8) . . ?
O105 K1 O103 60.12(7) . . ?
O18D K1 O106 90.8(6) . . ?
O109 K1 O106 91.59(14) . . ?
O108 K1 O106 87.8(4) . . ?
O19D K1 O106 85.8(6) . . ?
O101 K1 O106 119.79(8) . . ?
O105 K1 O106 60.23(7) . . ?
O103 K1 O106 118.94(8) . . ?
O18D K1 O107 89.2(7) . . ?
O109 K1 O107 89.00(17) . . ?
O108 K1 O107 92.3(5) . . ?
O19D K1 O107 91.2(8) . . ?
O101 K1 O107 60.16(8) . . ?
O105 K1 O107 119.94(8) . . ?
O103 K1 O107 179.23(10) . . ?
O106 K1 O107 60.95(7) . . ?
O18D K1 O102 88.3(6) . . ?
O109 K1 O102 89.34(14) . . ?
O108 K1 O102 91.3(4) . . ?
O19D K1 O102 95.1(6) . . ?
O101 K1 O102 60.32(8) . . ?
O105 K1 O102 119.67(8) . . ?
O103 K1 O102 61.19(7) . . ?
O106 K1 O102 179.05(10) . . ?
O107 K1 O102 118.94(8) . . ?
C101 O101 C112 113.4(3) . . ?
C101 O101 K1 114.8(2) . . ?
C112 O101 K1 117.6(2) . . ?
C102 O102 C103 111.7(3) . . ?
C102 O102 K1 114.0(2) . . ?
C103 O102 K1 109.17(19) . . ?
C105 O103 C104 112.6(3) . . ?
C105 O103 K1 111.5(2) . . ?
C104 O103 K1 114.2(2) . . ?
C107 O105 C106 113.4(3) . . ?
C107 O105 K1 115.2(2) . . ?
C106 O105 K1 117.3(2) . . ?
C108 O106 C109 112.2(3) . . ?
C108 O106 K1 113.84(19) . . ?
C109 O106 K1 110.3(2) . . ?
C110 O107 C111 112.8(3) . . ?
C110 O107 K1 113.9(2) . . ?
C111 O107 K1 109.8(2) . . ?
O101 C101 C102 107.9(3) . . ?
O101 C101 H10A 110.1 . . ?
C102 C101 H10A 110.1 . . ?
O101 C101 H10B 110.1 . . ?
C102 C101 H10B 110.1 . . ?
H10A C101 H10B 108.4 . . ?
O102 C102 C101 108.8(3) . . ?
O102 C102 H10C 109.9 . . ?
C101 C102 H10C 109.9 . . ?
O102 C102 H10D 109.9 . . ?
C101 C102 H10D 109.9 . . ?
H10C C102 H10D 108.3 . . ?
O102 C103 C104 109.0(3) . . ?
O102 C103 H10E 109.9 . . ?
C104 C103 H10E 109.9 . . ?
O102 C103 H10F 109.9 . . ?
C104 C103 H10F 109.9 . . ?
H10E C103 H10F 108.3 . . ?
O103 C104 C103 108.5(3) . . ?
O103 C104 H10G 110.0 . . ?
C103 C104 H10G 110.0 . . ?
O103 C104 H10H 110.0 . . ?
C103 C104 H10H 110.0 . . ?
H10G C104 H10H 108.4 . . ?
O103 C105 C106 107.9(3) . . ?
O103 C105 H10I 110.1 . . ?
C106 C105 H10I 110.1 . . ?
O103 C105 H10J 110.1 . . ?
C106 C105 H10J 110.1 . . ?
H10I C105 H10J 108.4 . . ?
O105 C106 C105 108.3(3) . . ?
O105 C106 H10K 110.0 . . ?
C105 C106 H10K 110.0 . . ?
O105 C106 H10L 110.0 . . ?
C105 C106 H10L 110.0 . . ?
H10K C106 H10L 108.4 . . ?
O105 C107 C108 108.3(3) . . ?
O105 C107 H10M 110.0 . . ?
C108 C107 H10M 110.0 . . ?
O105 C107 H10N 110.0 . . ?
C108 C107 H10N 110.0 . . ?
H10M C107 H10N 108.4 . . ?
O106 C108 C107 108.8(3) . . ?
O106 C108 H10O 109.9 . . ?
C107 C108 H10O 109.9 . . ?
O106 C108 H10P 109.9 . . ?
C107 C108 H10P 109.9 . . ?
H10O C108 H10P 108.3 . . ?
O106 C109 C110 108.0(3) . . ?
O106 C109 H10Q 110.1 . . ?
C110 C109 H10Q 110.1 . . ?
O106 C109 H10R 110.1 . . ?
C110 C109 H10R 110.1 . . ?
H10Q C109 H10R 108.4 . . ?
O107 C110 C109 108.6(3) . . ?
O107 C110 H11A 110.0 . . ?
C109 C110 H11A 110.0 . . ?
O107 C110 H11B 110.0 . . ?
C109 C110 H11B 110.0 . . ?
H11A C110 H11B 108.4 . . ?
O107 C111 C112 107.9(3) . . ?
O107 C111 H11C 110.1 . . ?
C112 C111 H11C 110.1 . . ?
O107 C111 H11D 110.1 . . ?
C112 C111 H11D 110.1 . . ?
H11C C111 H11D 108.4 . . ?
O101 C112 C111 107.8(3) . . ?
O101 C112 H11E 110.1 . . ?
C111 C112 H11E 110.1 . . ?
O101 C112 H11F 110.1 . . ?
C111 C112 H11F 110.1 . . ?
H11E C112 H11F 108.5 . . ?
C116 O108 C113 108.5(9) . . ?
C116 O108 K1 135.3(9) . . ?
C113 O108 K1 115.0(8) . . ?
O108 C113 C114 107.7(9) . . ?
O108 C113 H11G 110.2 . . ?
C114 C113 H11G 110.2 . . ?
O108 C113 H11H 110.2 . . ?
C114 C113 H11H 110.2 . . ?
H11G C113 H11H 108.5 . . ?
C113 C114 C115 104.1(10) . . ?
C113 C114 H11I 110.9 . . ?
C115 C114 H11I 110.9 . . ?
C113 C114 H11J 110.9 . . ?
C115 C114 H11J 110.9 . . ?
H11I C114 H11J 109.0 . . ?
C114 C115 C116 103.6(11) . . ?
C114 C115 H11K 111.0 . . ?
C116 C115 H11K 111.0 . . ?
C114 C115 H11L 111.0 . . ?
C116 C115 H11L 111.0 . . ?
H11K C115 H11L 109.0 . . ?
O108 C116 C115 103.6(9) . . ?
O108 C116 H11M 111.0 . . ?
C115 C116 H11M 111.0 . . ?
O108 C116 H11N 111.0 . . ?
C115 C116 H11N 111.0 . . ?
H11M C116 H11N 109.0 . . ?
C13D O18D C16D 107.5(14) . . ?
C13D O18D K1 118.7(16) . . ?
C16D O18D K1 126.6(15) . . ?
O18D C13D C14D 110.4(15) . . ?
O18D C13D H13G 109.6 . . ?
C14D C13D H13G 109.6 . . ?
O18D C13D H13H 109.6 . . ?
C14D C13D H13H 109.6 . . ?
H13G C13D H13H 108.1 . . ?
C13D C14D C15D 105.8(13) . . ?
C13D C14D H14I 110.6 . . ?
C15D C14D H14I 110.6 . . ?
C13D C14D H14J 110.6 . . ?
C15D C14D H14J 110.6 . . ?
H14I C14D H14J 108.7 . . ?
C14D C15D C16D 102.9(14) . . ?
C14D C15D H15K 111.2 . . ?
C16D C15D H15K 111.2 . . ?
C14D C15D H15L 111.2 . . ?
C16D C15D H15L 111.2 . . ?
H15K C15D H15L 109.1 . . ?
O18D C16D C15D 106.3(16) . . ?
O18D C16D H16M 110.5 . . ?
C15D C16D H16M 110.5 . . ?
O18D C16D H16N 110.5 . . ?
C15D C16D H16N 110.5 . . ?
H16M C16D H16N 108.7 . . ?
C117 O109 C120 108.8(5) . . ?
C117 O109 K1 133.9(4) . . ?
C120 O109 K1 115.3(4) . . ?
O109 C117 C118 105.8(5) . . ?
O109 C117 H11O 110.6 . . ?
C118 C117 H11O 110.6 . . ?
O109 C117 H11P 110.6 . . ?
C118 C117 H11P 110.6 . . ?
H11O C117 H11P 108.7 . . ?
C117 C118 C119 101.7(6) . . ?
C117 C118 H11Q 111.4 . . ?
C119 C118 H11Q 111.4 . . ?
C117 C118 H11R 111.4 . . ?
C119 C118 H11R 111.4 . . ?
H11Q C118 H11R 109.3 . . ?
C120 C119 C118 105.5(6) . . ?
C120 C119 H11S 110.6 . . ?
C118 C119 H11S 110.6 . . ?
C120 C119 H11T 110.6 . . ?
C118 C119 H11T 110.6 . . ?
H11S C119 H11T 108.8 . . ?
O109 C120 C119 106.2(6) . . ?
O109 C120 H12A 110.5 . . ?
C119 C120 H12A 110.5 . . ?
O109 C120 H12B 110.5 . . ?
C119 C120 H12B 110.5 . . ?
H12A C120 H12B 108.7 . . ?
C17D O19D C20D 108(2) . . ?
C17D O19D K1 114.8(18) . . ?
C20D O19D K1 124(2) . . ?
O19D C17D C18D 106(2) . . ?
O19D C17D H17O 110.5 . . ?
C18D C17D H17O 110.5 . . ?
O19D C17D H17P 110.5 . . ?
C18D C17D H17P 110.5 . . ?
H17O C17D H17P 108.7 . . ?
C17D C18D C19D 102(2) . . ?
C17D C18D H18Q 111.3 . . ?
C19D C18D H18Q 111.3 . . ?
C17D C18D H18R 111.3 . . ?
C19D C18D H18R 111.3 . . ?
H18Q C18D H18R 109.2 . . ?
C20D C19D C18D 102.5(18) . . ?
C20D C19D H19S 111.3 . . ?
C18D C19D H19S 111.3 . . ?
C20D C19D H19T 111.3 . . ?
C18D C19D H19T 111.3 . . ?
H19S C19D H19T 109.2 . . ?
O19D C20D C19D 108.0(19) . . ?
O19D C20D H20D 110.1 . . ?
C19D C20D H20D 110.1 . . ?
O19D C20D H20E 110.1 . . ?
C19D C20D H20E 110.1 . . ?
H20D C20D H20E 108.4 . . ?
 
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
N1 P1 O1 C80 81.1(5) . . . . ?
O2 P1 O1 C80 -176.8(4) . . . . ?
N1 P1 O2 C84 -168.7(4) . . . . ?
O1 P1 O2 C84 88.5(4) . . . . ?
O2 P1 N1 C1 99.0(9) . . . . ?
O1 P1 N1 C1 -165.3(9) . . . . ?
P1 O1 C80 C81 150.7(5) . . . . ?
P1 O1 C80 C82 27.9(7) . . . . ?
P1 O1 C80 C83 -90.6(5) . . . . ?
P1 O2 C84 C85 -51.0(7) . . . . ?
P1 O2 C84 C87 75.1(6) . . . . ?
P1 O2 C84 C86 -169.5(4) . . . . ?
N1D P1D O1D C80D 66.8(17) . . . . ?
O2D P1D O1D C80D -41.6(16) . . . . ?
N1D P1D O2D C84D 120.1(15) . . . . ?
O1D P1D O2D C84D -139.7(13) . . . . ?
O2D P1D N1D C1 -137.6(15) . . . . ?
O1D P1D N1D C1 129.3(17) . . . . ?
P1D O1D C80D C82D -12(2) . . . . ?
P1D O1D C80D C81D 97.9(18) . . . . ?
P1D O1D C80D C83D -148.6(13) . . . . ?
P1D O2D C84D C87D -83.9(17) . . . . ?
P1D O2D C84D C85D 160.9(13) . . . . ?
P1D O2D C84D C86D 41(2) . . . . ?
P1D N1D C1 C6 108.1(14) . . . . ?
P1D N1D C1 C2 -77(2) . . . . ?
P1 N1 C1 C6 -7.4(13) . . . . ?
P1 N1 C1 C2 171.8(7) . . . . ?
N1D C1 C2 C3 -175.6(15) . . . . ?
N1 C1 C2 C3 -179.4(5) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
N1D C1 C2 C7 8.5(15) . . . . ?
N1 C1 C2 C7 4.8(6) . . . . ?
C6 C1 C2 C7 -175.9(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C7 C2 C3 C4 175.2(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C1 -2.4(5) . . . . ?
C4 C5 C6 C43 177.1(4) . . . . ?
N1D C1 C6 C5 177.2(15) . . . . ?
N1 C1 C6 C5 -179.3(6) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
N1D C1 C6 C43 -2.3(15) . . . . ?
N1 C1 C6 C43 1.3(8) . . . . ?
C2 C1 C6 C43 -177.9(3) . . . . ?
C3 C2 C7 C12 -110.4(4) . . . . ?
C1 C2 C7 C12 65.6(5) . . . . ?
C3 C2 C7 C8 64.6(5) . . . . ?
C1 C2 C7 C8 -119.4(4) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C2 C7 C8 C9 -174.5(3) . . . . ?
C7 C8 C9 C10 1.7(5) . . . . ?
C7 C8 C9 C13 179.9(3) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C13 C9 C10 C11 -179.3(3) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C9 C10 C11 C28D 176.2(8) . . . . ?
C9 C10 C11 C28 176.4(5) . . . . ?
C10 C11 C12 C7 4.3(5) . . . . ?
C28D C11 C12 C7 -173.5(8) . . . . ?
C28 C11 C12 C7 -173.9(4) . . . . ?
C8 C7 C12 C11 -3.8(5) . . . . ?
C2 C7 C12 C11 171.4(3) . . . . ?
C10 C9 C13 C18 121.0(4) . . . . ?
C8 C9 C13 C18 -57.1(5) . . . . ?
C10 C9 C13 C14 -58.5(4) . . . . ?
C8 C9 C13 C14 123.3(4) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C9 C13 C14 C15 179.9(3) . . . . ?
C18 C13 C14 C19 -178.7(3) . . . . ?
C9 C13 C14 C19 0.9(5) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C19 C14 C15 C16 -179.1(3) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C14 C15 C16 C22 177.2(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C22 C16 C17 C18 -179.6(3) . . . . ?
C16 C17 C18 C13 2.8(6) . . . . ?
C16 C17 C18 C25 -172.9(4) . . . . ?
C14 C13 C18 C17 -2.6(5) . . . . ?
C9 C13 C18 C17 177.8(3) . . . . ?
C14 C13 C18 C25 172.9(4) . . . . ?
C9 C13 C18 C25 -6.7(6) . . . . ?
C15 C14 C19 C20 -69.7(4) . . . . ?
C13 C14 C19 C20 109.4(3) . . . . ?
C15 C14 C19 C21 53.6(4) . . . . ?
C13 C14 C19 C21 -127.4(3) . . . . ?
C15 C16 C22 C23 134.8(4) . . . . ?
C17 C16 C22 C23 -46.3(5) . . . . ?
C15 C16 C22 C24 -100.4(4) . . . . ?
C17 C16 C22 C24 78.5(4) . . . . ?
C17 C18 C25 C27 -65.4(6) . . . . ?
C13 C18 C25 C27 119.1(5) . . . . ?
C17 C18 C25 C26 59.7(5) . . . . ?
C13 C18 C25 C26 -115.8(5) . . . . ?
C12 C11 C28 C29 -84.5(6) . . . . ?
C10 C11 C28 C29 97.3(5) . . . . ?
C12 C11 C28 C33 99.9(6) . . . . ?
C10 C11 C28 C33 -78.3(7) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C11 C28 C29 C30 -175.7(9) . . . . ?
C33 C28 C29 C34 178.5(9) . . . . ?
C11 C28 C29 C34 2.8(6) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C34 C29 C30 C31 -178.6(8) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C37 179.7(6) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 -179.7(6) . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C31 C32 C33 C40 -175.6(6) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C11 C28 C33 C32 175.4(10) . . . . ?
C29 C28 C33 C40 175.1(7) . . . . ?
C11 C28 C33 C40 -9.5(7) . . . . ?
C28 C29 C34 C35 -104.1(8) . . . . ?
C30 C29 C34 C35 74.5(10) . . . . ?
C28 C29 C34 C36 130.0(6) . . . . ?
C30 C29 C34 C36 -51.4(9) . . . . ?
C30 C31 C37 C38 -125.4(6) . . . . ?
C32 C31 C37 C38 54.2(7) . . . . ?
C30 C31 C37 C39 114.0(11) . . . . ?
C32 C31 C37 C39 -66.3(12) . . . . ?
C32 C33 C40 C42 114.7(14) . . . . ?
C28 C33 C40 C42 -60.6(14) . . . . ?
C32 C33 C40 C41 -119.1(6) . . . . ?
C28 C33 C40 C41 65.6(6) . . . . ?
C12 C11 C28D C29D -82.8(14) . . . . ?
C10 C11 C28D C29D 99.3(13) . . . . ?
C12 C11 C28D C33D 96.6(11) . . . . ?
C10 C11 C28D C33D -81.3(12) . . . . ?
C33D C28D C29D C30D 0.0 . . . . ?
C11 C28D C29D C30D 179(2) . . . . ?
C33D C28D C29D C34D 178(2) . . . . ?
C11 C28D C29D C34D -2.2(16) . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C34D C29D C30D C31D -178.5(19) . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
C29D C30D C31D C37D -179.3(13) . . . . ?
C30D C31D C32D C33D 0.0 . . . . ?
C37D C31D C32D C33D 179.3(13) . . . . ?
C31D C32D C33D C28D 0.0 . . . . ?
C31D C32D C33D C40D -175.1(16) . . . . ?
C29D C28D C33D C32D 0.0 . . . . ?
C11 C28D C33D C32D -179.5(19) . . . . ?
C29D C28D C33D C40D 175.1(16) . . . . ?
C11 C28D C33D C40D -4.3(13) . . . . ?
C28D C29D C34D C36D 141.8(13) . . . . ?
C30D C29D C34D C36D -40(2) . . . . ?
C28D C29D C34D C35D -95.1(18) . . . . ?
C30D C29D C34D C35D 83(2) . . . . ?
C32D C31D C37D C38D 137.4(11) . . . . ?
C30D C31D C37D C38D -43.3(14) . . . . ?
C32D C31D C37D C39D -109(3) . . . . ?
C30D C31D C37D C39D 70(3) . . . . ?
C32D C33D C40D C41D -45.2(17) . . . . ?
C28D C33D C40D C41D 139.7(10) . . . . ?
C32D C33D C40D C42D 82(3) . . . . ?
C28D C33D C40D C42D -93(3) . . . . ?
C5 C6 C43 C48 60.7(4) . . . . ?
C1 C6 C43 C48 -119.8(4) . . . . ?
C5 C6 C43 C44 -108.2(4) . . . . ?
C1 C6 C43 C44 71.2(4) . . . . ?
C48 C43 C44 C45 -2.0(5) . . . . ?
C6 C43 C44 C45 167.1(3) . . . . ?
C43 C44 C45 C46 2.0(5) . . . . ?
C43 C44 C45 C49 -169.8(3) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C49 C45 C46 C47 171.4(3) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C45 C46 C47 C64 -175.7(3) . . . . ?
C44 C43 C48 C47 0.7(5) . . . . ?
C6 C43 C48 C47 -168.5(3) . . . . ?
C46 C47 C48 C43 0.6(5) . . . . ?
C64 C47 C48 C43 175.7(3) . . . . ?
C44 C45 C49 C54 -86.1(4) . . . . ?
C46 C45 C49 C54 102.0(3) . . . . ?
C44 C45 C49 C50 94.2(4) . . . . ?
C46 C45 C49 C50 -77.7(4) . . . . ?
C54 C49 C50 C51 -1.6(4) . . . . ?
C45 C49 C50 C51 178.2(3) . . . . ?
C54 C49 C50 C55 176.6(3) . . . . ?
C45 C49 C50 C55 -3.6(5) . . . . ?
C49 C50 C51 C52 1.5(5) . . . . ?
C55 C50 C51 C52 -176.7(4) . . . . ?
C50 C51 C52 C53 -0.1(5) . . . . ?
C50 C51 C52 C58 178.2(3) . . . . ?
C51 C52 C53 C54 -1.2(5) . . . . ?
C58 C52 C53 C54 -179.4(3) . . . . ?
C52 C53 C54 C49 1.0(5) . . . . ?
C52 C53 C54 C61 -176.2(3) . . . . ?
C50 C49 C54 C53 0.4(4) . . . . ?
C45 C49 C54 C53 -179.4(3) . . . . ?
C50 C49 C54 C61 177.7(3) . . . . ?
C45 C49 C54 C61 -2.1(4) . . . . ?
C51 C50 C55 C57 -40.3(5) . . . . ?
C49 C50 C55 C57 141.5(4) . . . . ?
C51 C50 C55 C56 86.0(4) . . . . ?
C49 C50 C55 C56 -92.1(4) . . . . ?
C51 C52 C58 C60 128.6(5) . . . . ?
C53 C52 C58 C60 -53.2(6) . . . . ?
C51 C52 C58 C59 -104.6(4) . . . . ?
C53 C52 C58 C59 73.6(5) . . . . ?
C53 C54 C61 C63 87.4(4) . . . . ?
C49 C54 C61 C63 -89.8(4) . . . . ?
C53 C54 C61 C62 -35.4(5) . . . . ?
C49 C54 C61 C62 147.4(3) . . . . ?
C48 C47 C64 C65 -54.5(4) . . . . ?
C46 C47 C64 C65 120.5(4) . . . . ?
C48 C47 C64 C69 125.6(3) . . . . ?
C46 C47 C64 C69 -59.4(4) . . . . ?
C69 C64 C65 C66 -1.7(5) . . . . ?
C47 C64 C65 C66 178.4(3) . . . . ?
C69 C64 C65 C70 173.4(4) . . . . ?
C47 C64 C65 C70 -6.5(6) . . . . ?
C64 C65 C66 C67 0.9(6) . . . . ?
C70 C65 C66 C67 -174.6(4) . . . . ?
C65 C66 C67 C68 0.7(5) . . . . ?
C65 C66 C67 C73 -178.4(3) . . . . ?
C66 C67 C68 C69 -1.5(5) . . . . ?
C73 C67 C68 C69 177.6(3) . . . . ?
C67 C68 C69 C64 0.7(5) . . . . ?
C67 C68 C69 C76 -179.7(3) . . . . ?
C65 C64 C69 C68 1.0(5) . . . . ?
C47 C64 C69 C68 -179.2(3) . . . . ?
C65 C64 C69 C76 -178.7(3) . . . . ?
C47 C64 C69 C76 1.2(5) . . . . ?
C66 C65 C70 C72D 51.3(13) . . . . ?
C64 C65 C70 C72D -123.9(13) . . . . ?
C66 C65 C70 C71 -58.4(12) . . . . ?
C64 C65 C70 C71 126.4(12) . . . . ?
C66 C65 C70 C72 65.9(11) . . . . ?
C64 C65 C70 C72 -109.3(11) . . . . ?
C66 C65 C70 C71D -72.5(11) . . . . ?
C64 C65 C70 C71D 112.3(11) . . . . ?
C66 C67 C73 C74 76.5(4) . . . . ?
C68 C67 C73 C74 -102.6(4) . . . . ?
C66 C67 C73 C75 -47.5(5) . . . . ?
C68 C67 C73 C75 133.4(4) . . . . ?
C68 C69 C76 C77 53.6(4) . . . . ?
C64 C69 C76 C77 -126.8(3) . . . . ?
C68 C69 C76 C78 -69.4(4) . . . . ?
C64 C69 C76 C78 110.3(3) . . . . ?
C112 O101 C101 C102 -168.2(3) . . . . ?
K1 O101 C101 C102 52.7(3) . . . . ?
C103 O102 C102 C101 171.2(3) . . . . ?
K1 O102 C102 C101 46.8(4) . . . . ?
O101 C101 C102 O102 -66.6(4) . . . . ?
C102 O102 C103 C104 174.7(3) . . . . ?
K1 O102 C103 C104 -58.4(3) . . . . ?
C105 O103 C104 C103 -172.5(3) . . . . ?
K1 O103 C104 C103 -44.0(4) . . . . ?
O102 C103 C104 O103 70.8(4) . . . . ?
C104 O103 C105 C106 -172.8(3) . . . . ?
K1 O103 C105 C106 57.4(4) . . . . ?
C107 O105 C106 C105 179.7(3) . . . . ?
K1 O105 C106 C105 41.5(4) . . . . ?
O103 C105 C106 O105 -66.0(4) . . . . ?
C106 O105 C107 C108 169.6(3) . . . . ?
K1 O105 C107 C108 -51.3(3) . . . . ?
C109 O106 C108 C107 -173.8(3) . . . . ?
K1 O106 C108 C107 -47.7(3) . . . . ?
O105 C107 C108 O106 66.2(4) . . . . ?
C108 O106 C109 C110 -174.1(3) . . . . ?
K1 O106 C109 C110 57.9(3) . . . . ?
C111 O107 C110 C109 171.3(3) . . . . ?
K1 O107 C110 C109 45.2(3) . . . . ?
O106 C109 C110 O107 -70.8(4) . . . . ?
C110 O107 C111 C112 171.8(3) . . . . ?
K1 O107 C111 C112 -60.0(3) . . . . ?
C101 O101 C112 C111 -177.8(3) . . . . ?
K1 O101 C112 C111 -40.0(4) . . . . ?
O107 C111 C112 O101 67.3(4) . . . . ?
C116 O108 C113 C114 4(2) . . . . ?
K1 O108 C113 C114 -166.0(10) . . . . ?
O108 C113 C114 C115 18.2(19) . . . . ?
C113 C114 C115 C116 -32.3(19) . . . . ?
C113 O108 C116 C115 -24(2) . . . . ?
K1 O108 C116 C115 142.9(18) . . . . ?
C114 C115 C116 O108 35(2) . . . . ?
C16D O18D C13D C14D 10(3) . . . . ?
K1 O18D C13D C14D -141.7(18) . . . . ?
O18D C13D C14D C15D 7(3) . . . . ?
C13D C14D C15D C16D -20(3) . . . . ?
C13D O18D C16D C15D -23(3) . . . . ?
K1 O18D C16D C15D 126(3) . . . . ?
C14D C15D C16D O18D 27(3) . . . . ?
C120 O109 C117 C118 30.3(9) . . . . ?
K1 O109 C117 C118 -132.2(6) . . . . ?
O109 C117 C118 C119 -34.7(8) . . . . ?
C117 C118 C119 C120 26.6(10) . . . . ?
C117 O109 C120 C119 -12.6(11) . . . . ?
K1 O109 C120 C119 153.5(7) . . . . ?
C118 C119 C120 O109 -9.7(11) . . . . ?
C20D O19D C17D C18D 28(4) . . . . ?
K1 O19D C17D C18D -115(3) . . . . ?
O19D C17D C18D C19D -37(4) . . . . ?
C17D C18D C19D C20D 30(5) . . . . ?
C17D O19D C20D C19D -8(5) . . . . ?
K1 O19D C20D C19D 131(4) . . . . ?
C18D C19D C20D O19D -15(6) . . . . ?
 
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 
 _geom_hbond_publ_flag
C83^a H83B^a N1^a  0.98 2.67 3.356(9) 127.2 . yes
C81D^b H81E^b O2D^b  0.98 2.57 3.10(3) 113.7 . yes
C82D^b H82E^b O2D^b  0.98 1.84 2.66(3) 139.2 . yes
 
_refine_diff_density_max    1.246
_refine_diff_density_min   -0.708
_refine_diff_density_rms    0.046



