# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_rom167_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2122218'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H47 N2 O2 P'
_chemical_formula_sum            'C35 H47 N2 O2 P'
_chemical_formula_weight         558.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1764(4)
_cell_length_b                   16.6491(7)
_cell_length_c                   18.7925(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.7280(10)
_cell_angle_gamma                90
_cell_volume                     3173.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.388
_cell_measurement_theta_min      4.016
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69450
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.694
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7481
_reflns_number_total             10579
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         10579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.9803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C18(0.5) C20A(0.65) H20A(0.65) H20B(0.65) H20C(0.65) C21A(0.65)
 H21A(0.65) H21B(0.65) H21C(0.65) C19A(0.65) H19A(0.65) H19B(0.65) H19C(0.65)
 C20B(0.35) H20D(0.35) H20E(0.35) H20F(0.35) C19B(0.35) H19D(0.35) H19E(0.35)
 H19F(0.35) C21B(0.35) H21D(0.35) H21E(0.35) H21F(0.35) C19(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C24(H24), C26(H26)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C17(H17A,
 H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C20A(H20A,H20B,H20C),
 C21A(H21A,H21B,H21C), C19A(H19A,H19B,H19C), C20B(H20D,H20E,H20F), C19B(H19D,
 H19E,H19F), C21B(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.44000(3) 0.62179(2) 0.69446(2) 0.01367(8) Uani 1 1 d . . . . .
O1 O 0.38531(9) 0.66540(5) 0.61715(5) 0.01681(19) Uani 1 1 d . . . . .
O2 O 0.28426(9) 0.62833(5) 0.71434(5) 0.01585(18) Uani 1 1 d . . . . .
N1 N 0.55997(11) 0.57414(7) 0.64917(6) 0.0162(2) Uani 1 1 d . . . . .
N2 N 0.46388(11) 0.54496(6) 0.75790(6) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.51905(13) 0.70725(8) 0.73772(7) 0.0192(3) Uani 1 1 d . . . . .
H1A H 0.583896 0.729464 0.707331 0.029 Uiso 1 1 calc R U . . .
H1B H 0.563646 0.690713 0.783588 0.029 Uiso 1 1 calc R U . . .
H1C H 0.452756 0.748206 0.745834 0.029 Uiso 1 1 calc R U . . .
C2 C 0.62268(13) 0.50852(7) 0.68323(7) 0.0152(2) Uani 1 1 d . . . . .
C3 C 0.72240(14) 0.46021(8) 0.66096(7) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.754698 0.468044 0.615462 0.023 Uiso 1 1 calc R U . . .
C4 C 0.77448(15) 0.39997(8) 0.70641(8) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.843493 0.366898 0.691895 0.027 Uiso 1 1 calc R U . . .
C5 C 0.72693(14) 0.38777(8) 0.77239(8) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.765277 0.347460 0.803285 0.027 Uiso 1 1 calc R U . . .
C6 C 0.62310(13) 0.43414(8) 0.79400(8) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.589744 0.425237 0.839085 0.024 Uiso 1 1 calc R U . . .
C7 C 0.56944(12) 0.49339(7) 0.74862(7) 0.0154(2) Uani 1 1 d . . . . .
C8 C 0.47117(12) 0.66007(7) 0.56440(7) 0.0150(2) Uani 1 1 d . . . . .
C9 C 0.57443(13) 0.60656(7) 0.58138(7) 0.0155(2) Uani 1 1 d . . . . .
C10 C 0.67000(13) 0.59382(8) 0.53451(7) 0.0171(2) Uani 1 1 d . . . . .
H10 H 0.741723 0.558576 0.546779 0.021 Uiso 1 1 calc R U . . .
C11 C 0.65965(13) 0.63358(8) 0.46869(7) 0.0174(3) Uani 1 1 d . . . . .
C12 C 0.55440(13) 0.68626(8) 0.45315(7) 0.0169(2) Uani 1 1 d . . . . .
H12 H 0.548117 0.713015 0.408342 0.020 Uiso 1 1 calc R U . . .
C13 C 0.45727(13) 0.70176(7) 0.50040(7) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.34337(13) 0.76067(8) 0.48373(7) 0.0168(2) Uani 1 1 d . . . . .
C18 C 0.7539(16) 0.6208(8) 0.4137(7) 0.0162(19) Uani 0.5 1 d . . P A 2
C22 C 0.24829(13) 0.57723(7) 0.76721(7) 0.0145(2) Uani 1 1 d . . . . .
C23 C 0.35163(13) 0.52787(7) 0.79385(7) 0.0150(2) Uani 1 1 d . . . . .
C24 C 0.33121(14) 0.47123(8) 0.84551(7) 0.0188(3) Uani 1 1 d . . . . .
H24 H 0.401721 0.438153 0.864417 0.023 Uiso 1 1 calc R U . . .
C25 C 0.20523(14) 0.46314(8) 0.86969(7) 0.0192(3) Uani 1 1 d . . . . .
C26 C 0.10444(13) 0.51360(8) 0.84165(7) 0.0178(3) Uani 1 1 d . . . . .
H26 H 0.019648 0.508176 0.858812 0.021 Uiso 1 1 calc R U . . .
C27 C 0.12196(12) 0.57207(7) 0.78930(7) 0.0149(2) Uani 1 1 d . . . . .
C28 C 0.00996(13) 0.62670(8) 0.75861(7) 0.0171(2) Uani 1 1 d . . . . .
C29 C 0.04870(14) 0.71506(8) 0.77255(8) 0.0230(3) Uani 1 1 d . . . . .
H29A H 0.064074 0.724141 0.824085 0.034 Uiso 1 1 calc R U . . .
H29B H -0.022698 0.750107 0.752908 0.034 Uiso 1 1 calc R U . . .
H29C H 0.129372 0.727160 0.749521 0.034 Uiso 1 1 calc R U . . .
C30 C -0.01519(15) 0.61305(9) 0.67757(8) 0.0241(3) Uani 1 1 d . . . . .
H30A H -0.089709 0.646231 0.658799 0.036 Uiso 1 1 calc R U . . .
H30B H -0.035587 0.556296 0.668305 0.036 Uiso 1 1 calc R U . . .
H30C H 0.063707 0.627955 0.654032 0.036 Uiso 1 1 calc R U . . .
C31 C -0.11889(13) 0.61087(9) 0.79315(8) 0.0225(3) Uani 1 1 d . . . . .
H31A H -0.145437 0.554795 0.785143 0.034 Uiso 1 1 calc R U . . .
H31B H -0.188055 0.646441 0.771815 0.034 Uiso 1 1 calc R U . . .
H31C H -0.105549 0.621242 0.844569 0.034 Uiso 1 1 calc R U . . .
C32 C 0.18424(15) 0.39911(9) 0.92661(8) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.23501(17) 0.31744(9) 0.90169(9) 0.0307(3) Uani 1 1 d . . . . .
H33A H 0.190878 0.304054 0.854866 0.046 Uiso 1 1 calc R U . . .
H33B H 0.216030 0.275805 0.936247 0.046 Uiso 1 1 calc R U . . .
H33C H 0.330400 0.320543 0.898093 0.046 Uiso 1 1 calc R U . . .
C34 C 0.26149(18) 0.42246(10) 0.99707(8) 0.0335(4) Uani 1 1 d . . . . .
H34A H 0.354775 0.429504 0.989148 0.050 Uiso 1 1 calc R U . . .
H34B H 0.252685 0.379940 1.032428 0.050 Uiso 1 1 calc R U . . .
H34C H 0.226392 0.472851 1.014671 0.050 Uiso 1 1 calc R U . . .
C35 C 0.03884(17) 0.38924(12) 0.93984(12) 0.0444(5) Uani 1 1 d . . . . .
H35A H 0.005493 0.439686 0.958302 0.067 Uiso 1 1 calc R U . . .
H35B H 0.029733 0.346306 0.974766 0.067 Uiso 1 1 calc R U . . .
H35C H -0.011894 0.375400 0.894915 0.067 Uiso 1 1 calc R U . . .
C17 C 0.21141(14) 0.71574(9) 0.48299(8) 0.0226(3) Uani 1 1 d . . . . .
H17A H 0.208514 0.673322 0.446742 0.034 Uiso 1 1 calc R U . . .
H17B H 0.138737 0.753472 0.471765 0.034 Uiso 1 1 calc R U . . .
H17C H 0.202793 0.691755 0.530007 0.034 Uiso 1 1 calc R U . . .
C16 C 0.34832(15) 0.82720(8) 0.54038(8) 0.0221(3) Uani 1 1 d . . . . .
H16A H 0.345415 0.803085 0.587796 0.033 Uiso 1 1 calc R U . . .
H16B H 0.272579 0.863091 0.530873 0.033 Uiso 1 1 calc R U . . .
H16C H 0.430141 0.857926 0.538656 0.033 Uiso 1 1 calc R U . . .
C15 C 0.35083(15) 0.80107(9) 0.41082(8) 0.0252(3) Uani 1 1 d . . . . .
H15A H 0.433672 0.831035 0.410572 0.038 Uiso 1 1 calc R U . . .
H15B H 0.276323 0.838017 0.401905 0.038 Uiso 1 1 calc R U . . .
H15C H 0.347246 0.759955 0.373384 0.038 Uiso 1 1 calc R U . . .
C20A C 0.8935(2) 0.6493(2) 0.44273(15) 0.0384(7) Uani 0.65 1 d . . P A 1
H20A H 0.960250 0.636642 0.409740 0.058 Uiso 0.65 1 calc R U P A 1
H20B H 0.920672 0.627186 0.489982 0.058 Uiso 0.65 1 calc R U P A 1
H20C H 0.884130 0.707747 0.446291 0.058 Uiso 0.65 1 calc R U P A 1
C21A C 0.7242(3) 0.65459(19) 0.34094(13) 0.0363(6) Uani 0.65 1 d . . P A 1
H21A H 0.722938 0.713272 0.344848 0.055 Uiso 0.65 1 calc R U P A 1
H21B H 0.635193 0.635113 0.326277 0.055 Uiso 0.65 1 calc R U P A 1
H21C H 0.784345 0.638684 0.305317 0.055 Uiso 0.65 1 calc R U P A 1
C19A C 0.7693(3) 0.52586(14) 0.40244(15) 0.0382(7) Uani 0.65 1 d . . P A 1
H19A H 0.826249 0.513384 0.364319 0.057 Uiso 0.65 1 calc R U P A 1
H19B H 0.678519 0.509944 0.387498 0.057 Uiso 0.65 1 calc R U P A 1
H19C H 0.800223 0.496436 0.445796 0.057 Uiso 0.65 1 calc R U P A 1
C20B C 0.8305(6) 0.7050(3) 0.4023(3) 0.0432(13) Uani 0.35 1 d . . P A 2
H20D H 0.768966 0.743914 0.378895 0.065 Uiso 0.35 1 calc R U P A 2
H20E H 0.903433 0.695663 0.372311 0.065 Uiso 0.35 1 calc R U P A 2
H20F H 0.865367 0.726078 0.448739 0.065 Uiso 0.35 1 calc R U P A 2
C19B C 0.8857(6) 0.5698(4) 0.4493(3) 0.0523(17) Uani 0.35 1 d . . P A 2
H19D H 0.915932 0.593307 0.495569 0.079 Uiso 0.35 1 calc R U P A 2
H19E H 0.956696 0.572897 0.417133 0.079 Uiso 0.35 1 calc R U P A 2
H19F H 0.861535 0.513501 0.455844 0.079 Uiso 0.35 1 calc R U P A 2
C21B C 0.7091(6) 0.5876(5) 0.3503(3) 0.0510(16) Uani 0.35 1 d . . P A 2
H21D H 0.677086 0.533132 0.358427 0.076 Uiso 0.35 1 calc R U P A 2
H21E H 0.780922 0.585428 0.318733 0.076 Uiso 0.35 1 calc R U P A 2
H21F H 0.636860 0.620337 0.328142 0.076 Uiso 0.35 1 calc R U P A 2
C19 C 0.7740(16) 0.6161(9) 0.4176(6) 0.017(2) Uani 0.5 1 d . . P A 1


_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 O1 1.6776(9) . ?
P1 O2 1.6616(10) . ?
P1 N1 1.7365(11) . ?
P1 N2 1.7518(11) . ?
P1 C1 1.7956(14) . ?
O1 C8 1.3772(15) . ?
O2 C22 1.3802(15) . ?
N1 C2 1.3940(16) . ?
N1 C9 1.4024(16) . ?
N2 C7 1.3974(16) . ?
N2 C23 1.4034(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3862(18) . ?
C2 C7 1.4060(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3934(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3957(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3863(18) . ?
C8 C9 1.3945(18) . ?
C8 C13 1.3857(17) . ?
C9 C10 1.3814(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3992(18) . ?
C11 C12 1.3965(19) . ?
C11 C18 1.482(13) . ?
C11 C19 1.595(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.4060(18) . ?
C13 C14 1.5309(18) . ?
C14 C17 1.5362(19) . ?
C14 C16 1.5342(19) . ?
C14 C15 1.5340(18) . ?
C18 C20B 1.626(14) . ?
C18 C19B 1.679(18) . ?
C18 C21B 1.357(14) . ?
C22 C23 1.3946(18) . ?
C22 C27 1.3858(18) . ?
C23 C24 1.3813(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.4015(19) . ?
C25 C26 1.3952(19) . ?
C25 C32 1.5376(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.4057(17) . ?
C27 C28 1.5332(18) . ?
C28 C29 1.5398(18) . ?
C28 C30 1.5402(19) . ?
C28 C31 1.5331(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.541(2) . ?
C32 C34 1.533(2) . ?
C32 C35 1.529(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C19 1.383(16) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C19 1.620(14) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C19 1.528(14) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?

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
O1 P1 N1 88.27(5) . . ?
O1 P1 N2 157.35(5) . . ?
O1 P1 C1 98.83(6) . . ?
O2 P1 O1 84.94(5) . . ?
O2 P1 N1 149.57(5) . . ?
O2 P1 N2 88.64(5) . . ?
O2 P1 C1 104.26(6) . . ?
N1 P1 N2 86.34(5) . . ?
N1 P1 C1 106.08(6) . . ?
N2 P1 C1 103.81(6) . . ?
C8 O1 P1 114.24(8) . . ?
C22 O2 P1 115.84(8) . . ?
C2 N1 P1 116.54(9) . . ?
C2 N1 C9 129.82(11) . . ?
C9 N1 P1 113.58(9) . . ?
C7 N2 P1 115.39(8) . . ?
C7 N2 C23 126.88(11) . . ?
C23 N2 P1 113.76(8) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C7 110.29(11) . . ?
C3 C2 N1 129.42(12) . . ?
C3 C2 C7 120.28(12) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.91(12) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.79(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.60(13) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.93(13) . . ?
C7 C6 H6 120.5 . . ?
N2 C7 C2 110.77(11) . . ?
C6 C7 N2 128.93(12) . . ?
C6 C7 C2 120.30(12) . . ?
O1 C8 C9 112.78(11) . . ?
O1 C8 C13 124.54(11) . . ?
C13 C8 C9 122.67(12) . . ?
C8 C9 N1 108.68(11) . . ?
C10 C9 N1 130.72(12) . . ?
C10 C9 C8 120.60(12) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.04(12) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C18 122.9(6) . . ?
C10 C11 C19 116.1(5) . . ?
C12 C11 C10 118.85(12) . . ?
C12 C11 C18 118.3(6) . . ?
C12 C11 C19 125.0(5) . . ?
C11 C12 H12 118.3 . . ?
C11 C12 C13 123.38(12) . . ?
C13 C12 H12 118.3 . . ?
C8 C13 C12 115.44(12) . . ?
C8 C13 C14 121.32(11) . . ?
C12 C13 C14 123.24(11) . . ?
C13 C14 C17 109.66(11) . . ?
C13 C14 C16 109.85(11) . . ?
C13 C14 C15 111.79(11) . . ?
C16 C14 C17 109.67(11) . . ?
C15 C14 C17 108.24(11) . . ?
C15 C14 C16 107.58(11) . . ?
C11 C18 C20B 108.3(8) . . ?
C11 C18 C19B 109.7(8) . . ?
C20B C18 C19B 96.5(9) . . ?
C21B C18 C11 118.7(11) . . ?
C21B C18 C20B 111.4(9) . . ?
C21B C18 C19B 110.1(10) . . ?
O2 C22 C23 112.64(11) . . ?
O2 C22 C27 124.16(11) . . ?
C27 C22 C23 123.13(11) . . ?
C22 C23 N2 109.10(11) . . ?
C24 C23 N2 130.72(12) . . ?
C24 C23 C22 120.13(12) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.22(12) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C32 118.39(12) . . ?
C26 C25 C24 118.90(12) . . ?
C26 C25 C32 122.70(12) . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123.33(12) . . ?
C27 C26 H26 118.3 . . ?
C22 C27 C26 115.28(12) . . ?
C22 C27 C28 121.98(11) . . ?
C26 C27 C28 122.74(11) . . ?
C27 C28 C29 109.32(11) . . ?
C27 C28 C30 110.02(11) . . ?
C29 C28 C30 109.18(11) . . ?
C31 C28 C27 111.96(11) . . ?
C31 C28 C29 107.95(11) . . ?
C31 C28 C30 108.36(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C33 109.32(12) . . ?
C34 C32 C25 109.53(12) . . ?
C34 C32 C33 108.99(13) . . ?
C35 C32 C25 112.29(12) . . ?
C35 C32 C33 107.92(14) . . ?
C35 C32 C34 108.73(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C19 C19A H19A 109.5 . . ?
C19 C19A H19B 109.5 . . ?
C19 C19A H19C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11 C19 C21A 105.8(10) . . ?
C20A C19 C11 112.7(8) . . ?
C20A C19 C21A 110.3(8) . . ?
C20A C19 C19A 118.0(11) . . ?
C19A C19 C11 106.2(7) . . ?
C19A C19 C21A 102.7(7) . . ?

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
P1 O1 C8 C9 11.55(14) . . . . ?
P1 O1 C8 C13 -169.49(10) . . . . ?
P1 O2 C22 C23 -0.82(14) . . . . ?
P1 O2 C22 C27 -177.71(10) . . . . ?
P1 N1 C2 C3 -178.83(12) . . . . ?
P1 N1 C2 C7 1.91(14) . . . . ?
P1 N1 C9 C8 -10.09(14) . . . . ?
P1 N1 C9 C10 169.11(12) . . . . ?
P1 N2 C7 C2 -8.34(14) . . . . ?
P1 N2 C7 C6 171.11(12) . . . . ?
P1 N2 C23 C22 1.25(13) . . . . ?
P1 N2 C23 C24 178.48(12) . . . . ?
O1 P1 O2 C22 159.53(9) . . . . ?
O1 P1 N1 C2 -163.40(10) . . . . ?
O1 P1 N1 C9 13.97(9) . . . . ?
O1 P1 N2 C7 84.36(16) . . . . ?
O1 P1 N2 C23 -74.83(16) . . . . ?
O1 C8 C9 N1 -0.64(15) . . . . ?
O1 C8 C9 C10 -179.93(11) . . . . ?
O1 C8 C13 C12 -178.60(12) . . . . ?
O1 C8 C13 C14 1.7(2) . . . . ?
O2 P1 O1 C8 -164.62(9) . . . . ?
O2 P1 N1 C2 -86.44(13) . . . . ?
O2 P1 N1 C9 90.93(13) . . . . ?
O2 P1 N2 C7 157.74(10) . . . . ?
O2 P1 N2 C23 -1.44(9) . . . . ?
O2 C22 C23 N2 -0.30(15) . . . . ?
O2 C22 C23 C24 -177.88(11) . . . . ?
O2 C22 C27 C26 177.22(11) . . . . ?
O2 C22 C27 C28 -2.92(19) . . . . ?
N1 P1 O1 C8 -14.31(9) . . . . ?
N1 P1 O2 C22 81.69(13) . . . . ?
N1 P1 N2 C7 7.76(10) . . . . ?
N1 P1 N2 C23 -151.42(10) . . . . ?
N1 C2 C3 C4 176.72(13) . . . . ?
N1 C2 C7 N2 3.96(15) . . . . ?
N1 C2 C7 C6 -175.54(12) . . . . ?
N1 C9 C10 C11 178.98(13) . . . . ?
N2 P1 O1 C8 -90.53(15) . . . . ?
N2 P1 O2 C22 1.27(9) . . . . ?
N2 P1 N1 C2 -5.41(10) . . . . ?
N2 P1 N1 C9 171.96(10) . . . . ?
N2 C23 C24 C25 -175.85(13) . . . . ?
C1 P1 O1 C8 91.70(9) . . . . ?
C1 P1 O2 C22 -102.63(9) . . . . ?
C1 P1 N1 C2 97.91(10) . . . . ?
C1 P1 N1 C9 -84.71(10) . . . . ?
C1 P1 N2 C7 -97.91(10) . . . . ?
C1 P1 N2 C23 102.91(10) . . . . ?
C2 N1 C9 C8 166.86(13) . . . . ?
C2 N1 C9 C10 -13.9(2) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C2 C7 N2 -175.37(12) . . . . ?
C3 C2 C7 C6 5.1(2) . . . . ?
C3 C4 C5 C6 1.8(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C5 C6 C7 N2 177.98(13) . . . . ?
C5 C6 C7 C2 -2.6(2) . . . . ?
C7 N2 C23 C22 -155.09(12) . . . . ?
C7 N2 C23 C24 22.1(2) . . . . ?
C7 C2 C3 C4 -4.1(2) . . . . ?
C8 C9 C10 C11 -1.91(19) . . . . ?
C8 C13 C14 C17 -61.47(16) . . . . ?
C8 C13 C14 C16 59.12(16) . . . . ?
C8 C13 C14 C15 178.48(12) . . . . ?
C9 N1 C2 C3 4.3(2) . . . . ?
C9 N1 C2 C7 -174.95(13) . . . . ?
C9 C8 C13 C12 0.26(19) . . . . ?
C9 C8 C13 C14 -179.43(12) . . . . ?
C9 C10 C11 C12 1.37(19) . . . . ?
C9 C10 C11 C18 -177.1(6) . . . . ?
C9 C10 C11 C19 179.8(6) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C18 C20B -116.2(8) . . . . ?
C10 C11 C18 C19B -12.1(10) . . . . ?
C10 C11 C18 C21B 115.5(11) . . . . ?
C10 C11 C19 C20A -70.1(10) . . . . ?
C10 C11 C19 C21A 169.3(4) . . . . ?
C10 C11 C19 C19A 60.6(9) . . . . ?
C11 C12 C13 C8 -0.80(19) . . . . ?
C11 C12 C13 C14 178.89(12) . . . . ?
C12 C11 C18 C20B 65.3(10) . . . . ?
C12 C11 C18 C19B 169.4(5) . . . . ?
C12 C11 C18 C21B -63.0(12) . . . . ?
C12 C11 C19 C20A 108.2(9) . . . . ?
C12 C11 C19 C21A -12.4(10) . . . . ?
C12 C11 C19 C19A -121.1(7) . . . . ?
C12 C13 C14 C17 118.86(13) . . . . ?
C12 C13 C14 C16 -120.55(13) . . . . ?
C12 C13 C14 C15 -1.20(18) . . . . ?
C13 C8 C9 N1 -179.62(12) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
C18 C11 C12 C13 178.6(6) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C22 C27 C28 C29 -58.83(16) . . . . ?
C22 C27 C28 C30 61.05(16) . . . . ?
C22 C27 C28 C31 -178.39(12) . . . . ?
C23 N2 C7 C2 147.66(13) . . . . ?
C23 N2 C7 C6 -32.9(2) . . . . ?
C23 C22 C27 C26 0.65(18) . . . . ?
C23 C22 C27 C28 -179.49(12) . . . . ?
C23 C24 C25 C26 -1.1(2) . . . . ?
C23 C24 C25 C32 179.34(13) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C32 C33 -52.13(18) . . . . ?
C24 C25 C32 C34 67.23(17) . . . . ?
C24 C25 C32 C35 -171.87(15) . . . . ?
C25 C26 C27 C22 -0.59(19) . . . . ?
C25 C26 C27 C28 179.55(13) . . . . ?
C26 C25 C32 C33 128.30(15) . . . . ?
C26 C25 C32 C34 -112.34(16) . . . . ?
C26 C25 C32 C35 8.6(2) . . . . ?
C26 C27 C28 C29 121.02(13) . . . . ?
C26 C27 C28 C30 -119.10(14) . . . . ?
C26 C27 C28 C31 1.45(17) . . . . ?
C27 C22 C23 N2 176.62(12) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
C32 C25 C26 C27 -179.61(13) . . . . ?
C19 C11 C12 C13 -178.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RomanTA52b
_database_code_depnum_ccdc_archive 'CCDC 2122223'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            RomanTA52b
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H45 N2 O3 P [+ solvent]'
_chemical_formula_sum            'C34 H45 N2 O3 P [+ solvent]'
_chemical_formula_weight         560.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   33.201(5)
_cell_length_b                   33.201(5)
_cell_length_c                   15.661(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17263(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6418
_cell_measurement_theta_min      1.735
_cell_measurement_theta_max      23.554

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_F_000             4832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            27868
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         23.554
_diffrn_reflns_theta_full        23.554
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6418
_reflns_number_gt                2906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     446
_refine_ls_number_restraints     547
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2667
_refine_ls_wR_factor_gt          0.2295
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_THETM01_RomanTA52b          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Very sensitive, weak diffracted crystal
;
_vrf_PLAT420_RomanTA52b          
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check 
RESPONSE: Partly disordered hydroxy group in the structure
;
# end Validation Reply Form 

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 0.43037(4) 0.55967(4) 0.55414(10) 0.0640(5) Uani 1 1 d . U . . .
O1 O 0.39143(9) 0.54065(9) 0.6083(2) 0.0671(10) Uani 1 1 d . U . . .
O2 O 0.3962(8) 0.5585(4) 0.4726(5) 0.062(3) Uani 0.88(8) 1 d . U P A 1
O2A O 0.411(5) 0.554(2) 0.468(4) 0.062(7) Uani 0.12(8) 1 d . U P A 2
O3 O 0.45958(9) 0.52726(10) 0.5349(2) 0.0773(11) Uani 1 1 d . U . . .
H3 H 0.4558 0.5078 0.5683 0.116 Uiso 1 1 calc R U . . .
N1 N 0.44726(12) 0.57989(13) 0.6535(3) 0.0691(11) Uani 1 1 d . U . . .
N2 N 0.44868(12) 0.60489(12) 0.5114(3) 0.0659(11) Uani 1 1 d . U . . .
C1 C 0.47279(15) 0.61235(15) 0.6486(4) 0.0651(14) Uani 1 1 d . U . . .
C2 C 0.49515(16) 0.63040(18) 0.7125(4) 0.0839(17) Uani 1 1 d . U . . .
H2 H 0.4938 0.6210 0.7697 0.101 Uiso 1 1 calc R U . . .
C3 C 0.51975(17) 0.6627(2) 0.6907(5) 0.0953(19) Uani 1 1 d . U . . .
H3A H 0.5350 0.6759 0.7337 0.114 Uiso 1 1 calc R U . . .
C4 C 0.52226(17) 0.67586(18) 0.6073(5) 0.0882(18) Uani 1 1 d . U . . .
H4 H 0.5397 0.6975 0.5933 0.106 Uiso 1 1 calc R U . . .
C5 C 0.49934(15) 0.65760(15) 0.5433(4) 0.0741(15) Uani 1 1 d . U . . .
H5 H 0.5015 0.6667 0.4860 0.089 Uiso 1 1 calc R U . . .
C6 C 0.47411(14) 0.62700(15) 0.5625(4) 0.0609(13) Uani 1 1 d . U . . .
C7 C 0.42858(15) 0.56192(15) 0.7232(4) 0.0641(13) Uani 1 1 d . U . . .
C8 C 0.39614(14) 0.53932(15) 0.6951(4) 0.0592(13) Uani 1 1 d . U . . .
C9 C 0.37005(15) 0.51870(15) 0.7483(4) 0.0655(14) Uani 1 1 d . U . . .
C10 C 0.37963(15) 0.52056(17) 0.8351(4) 0.0748(15) Uani 1 1 d . U . . .
H10 H 0.3629 0.5068 0.8747 0.090 Uiso 1 1 calc R U . . .
C11 C 0.41315(17) 0.54204(17) 0.8662(4) 0.0764(15) Uani 1 1 d . U . . .
C12 C 0.43761(15) 0.56324(17) 0.8102(4) 0.0763(16) Uani 1 1 d . U . . .
H12 H 0.4600 0.5783 0.8306 0.092 Uiso 1 1 calc R U . . .
C13 C 0.33376(16) 0.49581(16) 0.7144(4) 0.0732(15) Uani 1 1 d . U . . .
C14 C 0.34768(17) 0.46277(17) 0.6525(4) 0.0930(18) Uani 1 1 d . U . . .
H14A H 0.3633 0.4749 0.6061 0.139 Uiso 1 1 calc R U . . .
H14B H 0.3241 0.4490 0.6288 0.139 Uiso 1 1 calc R U . . .
H14C H 0.3645 0.4433 0.6832 0.139 Uiso 1 1 calc R U . . .
C15 C 0.30544(16) 0.52443(18) 0.6672(4) 0.0910(19) Uani 1 1 d . U . . .
H15A H 0.2967 0.5459 0.7060 0.136 Uiso 1 1 calc R U . . .
H15B H 0.2819 0.5095 0.6468 0.136 Uiso 1 1 calc R U . . .
H15C H 0.3196 0.5363 0.6184 0.136 Uiso 1 1 calc R U . . .
C16 C 0.30947(16) 0.47541(17) 0.7856(4) 0.0884(18) Uani 1 1 d . U . . .
H16A H 0.3256 0.4539 0.8114 0.133 Uiso 1 1 calc R U . . .
H16B H 0.2848 0.4639 0.7616 0.133 Uiso 1 1 calc R U . . .
H16C H 0.3025 0.4954 0.8293 0.133 Uiso 1 1 calc R U . . .
C17 C 0.4223(2) 0.5415(2) 0.9632(4) 0.106(2) Uani 1 1 d . U . . .
C18 C 0.3882(5) 0.5551(8) 1.0148(10) 0.155(8) Uani 0.528(12) 1 d . U P B 1
H18A H 0.3633 0.5435 0.9921 0.232 Uiso 0.528(12) 1 calc R U P B 1
H18B H 0.3865 0.5846 1.0126 0.232 Uiso 0.528(12) 1 calc R U P B 1
H18C H 0.3919 0.5464 1.0740 0.232 Uiso 0.528(12) 1 calc R U P B 1
C18A C 0.4095(6) 0.5892(6) 0.9911(12) 0.142(7) Uani 0.472(12) 1 d . U P B 2
H18D H 0.4258 0.6084 0.9585 0.213 Uiso 0.472(12) 1 calc R U P B 2
H18E H 0.4144 0.5931 1.0523 0.213 Uiso 0.472(12) 1 calc R U P B 2
H18F H 0.3809 0.5937 0.9788 0.213 Uiso 0.472(12) 1 calc R U P B 2
C19 C 0.4613(5) 0.5636(5) 0.9810(13) 0.118(6) Uani 0.528(12) 1 d . U P B 1
H19A H 0.4831 0.5513 0.9479 0.177 Uiso 0.528(12) 1 calc R U P B 1
H19B H 0.4676 0.5618 1.0420 0.177 Uiso 0.528(12) 1 calc R U P B 1
H19C H 0.4584 0.5919 0.9647 0.177 Uiso 0.528(12) 1 calc R U P B 1
C19A C 0.4647(7) 0.5323(9) 0.9815(17) 0.169(10) Uani 0.472(12) 1 d . U P B 2
H19D H 0.4819 0.5459 0.9398 0.253 Uiso 0.472(12) 1 calc R U P B 2
H19E H 0.4689 0.5031 0.9777 0.253 Uiso 0.472(12) 1 calc R U P B 2
H19F H 0.4714 0.5416 1.0391 0.253 Uiso 0.472(12) 1 calc R U P B 2
C20 C 0.4342(5) 0.4926(4) 0.9841(9) 0.119(5) Uani 0.528(12) 1 d . U P B 1
H20A H 0.4121 0.4752 0.9656 0.178 Uiso 0.528(12) 1 calc R U P B 1
H20B H 0.4386 0.4892 1.0456 0.178 Uiso 0.528(12) 1 calc R U P B 1
H20C H 0.4588 0.4854 0.9532 0.178 Uiso 0.528(12) 1 calc R U P B 1
C20A C 0.3954(6) 0.5162(7) 1.0163(11) 0.131(8) Uani 0.472(12) 1 d . U P B 2
H20D H 0.3673 0.5213 1.0003 0.197 Uiso 0.472(12) 1 calc R U P B 2
H20E H 0.3993 0.5228 1.0767 0.197 Uiso 0.472(12) 1 calc R U P B 2
H20F H 0.4017 0.4877 1.0069 0.197 Uiso 0.472(12) 1 calc R U P B 2
C21 C 0.43200(15) 0.61471(15) 0.4326(3) 0.0589(13) Uani 1 1 d . U . . .
C22 C 0.43946(16) 0.64696(15) 0.3769(4) 0.0714(15) Uani 1 1 d . U . . .
H22 H 0.4599 0.6661 0.3896 0.086 Uiso 1 1 calc R U . . .
C23 C 0.41644(18) 0.65063(16) 0.3023(4) 0.0717(15) Uani 1 1 d . U . . .
C24 C 0.38817(16) 0.62176(15) 0.2853(3) 0.0702(15) Uani 1 1 d . U . . .
H24 H 0.3735 0.6242 0.2334 0.084 Uiso 1 1 calc R U . . .
C25 C 0.37900(15) 0.58910(15) 0.3375(4) 0.0639(13) Uani 1 1 d . U . . .
C26 C 0.40271(15) 0.58699(15) 0.4121(3) 0.0597(13) Uani 1 1 d . U . . .
C27 C 0.4236(2) 0.68746(19) 0.2449(4) 0.100(2) Uani 1 1 d . U . . .
C28 C 0.4241(9) 0.7258(5) 0.2950(12) 0.136(8) Uani 0.472(15) 1 d . U P C 1
H28A H 0.4176 0.7484 0.2573 0.204 Uiso 0.472(15) 1 calc R U P C 1
H28B H 0.4509 0.7298 0.3198 0.204 Uiso 0.472(15) 1 calc R U P C 1
H28C H 0.4041 0.7243 0.3409 0.204 Uiso 0.472(15) 1 calc R U P C 1
C28A C 0.3891(7) 0.7156(6) 0.2519(16) 0.166(9) Uani 0.528(15) 1 d . U P C 2
H28D H 0.3639 0.7008 0.2434 0.250 Uiso 0.528(15) 1 calc R U P C 2
H28E H 0.3916 0.7366 0.2082 0.250 Uiso 0.528(15) 1 calc R U P C 2
H28F H 0.3891 0.7280 0.3087 0.250 Uiso 0.528(15) 1 calc R U P C 2
C29 C 0.3907(6) 0.6909(6) 0.1780(12) 0.131(8) Uani 0.472(15) 1 d . U P C 1
H29A H 0.3837 0.6640 0.1569 0.196 Uiso 0.472(15) 1 calc R U P C 1
H29B H 0.4002 0.7075 0.1304 0.196 Uiso 0.472(15) 1 calc R U P C 1
H29C H 0.3668 0.7034 0.2034 0.196 Uiso 0.472(15) 1 calc R U P C 1
C29A C 0.4320(6) 0.6705(5) 0.1513(9) 0.138(7) Uani 0.528(15) 1 d . U P C 2
H29D H 0.4064 0.6643 0.1234 0.207 Uiso 0.528(15) 1 calc R U P C 2
H29E H 0.4484 0.6460 0.1552 0.207 Uiso 0.528(15) 1 calc R U P C 2
H29F H 0.4465 0.6909 0.1179 0.207 Uiso 0.528(15) 1 calc R U P C 2
C30 C 0.4654(6) 0.6860(5) 0.2070(15) 0.127(8) Uani 0.472(15) 1 d . U P C 1
H30A H 0.4677 0.7062 0.1618 0.191 Uiso 0.472(15) 1 calc R U P C 1
H30B H 0.4703 0.6591 0.1830 0.191 Uiso 0.472(15) 1 calc R U P C 1
H30C H 0.4853 0.6915 0.2516 0.191 Uiso 0.472(15) 1 calc R U P C 1
C30A C 0.4653(7) 0.7091(7) 0.2699(13) 0.173(9) Uani 0.528(15) 1 d . U P C 2
H30D H 0.4875 0.6898 0.2642 0.259 Uiso 0.528(15) 1 calc R U P C 2
H30E H 0.4639 0.7186 0.3291 0.259 Uiso 0.528(15) 1 calc R U P C 2
H30F H 0.4699 0.7320 0.2318 0.259 Uiso 0.528(15) 1 calc R U P C 2
C31 C 0.34661(16) 0.55799(16) 0.3177(3) 0.0688(14) Uani 1 1 d . U . . .
C32 C 0.36579(18) 0.51646(16) 0.3145(4) 0.0940(19) Uani 1 1 d . U . . .
H32A H 0.3878 0.5165 0.2729 0.141 Uiso 1 1 calc R U . . .
H32B H 0.3455 0.4966 0.2974 0.141 Uiso 1 1 calc R U . . .
H32C H 0.3763 0.5095 0.3710 0.141 Uiso 1 1 calc R U . . .
C33 C 0.32540(19) 0.56669(19) 0.2318(4) 0.104(2) Uani 1 1 d . U . . .
H33A H 0.3448 0.5639 0.1850 0.156 Uiso 1 1 calc R U . . .
H33B H 0.3147 0.5942 0.2322 0.156 Uiso 1 1 calc R U . . .
H33C H 0.3033 0.5475 0.2236 0.156 Uiso 1 1 calc R U . . .
C34 C 0.31436(16) 0.55929(18) 0.3876(4) 0.0899(18) Uani 1 1 d . U . . .
H34A H 0.3268 0.5538 0.4431 0.135 Uiso 1 1 calc R U . . .
H34B H 0.2938 0.5389 0.3758 0.135 Uiso 1 1 calc R U . . .
H34C H 0.3019 0.5860 0.3887 0.135 Uiso 1 1 calc R U . . .


_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 O3 1.479(3) . ?
P1 O2A 1.51(8) . ?
P1 O1 1.671(3) . ?
P1 O2 1.710(15) . ?
P1 N2 1.753(4) . ?
P1 N1 1.785(5) . ?
O1 C8 1.368(6) . ?
O2 C26 1.355(8) . ?
O2A C26 1.42(8) . ?
O3 H3 0.8400 . ?
N1 C1 1.373(6) . ?
N1 C7 1.389(6) . ?
N2 C6 1.376(6) . ?
N2 C21 1.391(6) . ?
C1 C2 1.383(7) . ?
C1 C6 1.433(7) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.384(6) . ?
C7 C12 1.396(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.397(7) . ?
C9 C13 1.520(7) . ?
C10 C11 1.409(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 C17 1.550(8) . ?
C12 H12 0.9500 . ?
C13 C15 1.528(7) . ?
C13 C14 1.535(7) . ?
C13 C16 1.534(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.463(16) . ?
C17 C19A 1.47(2) . ?
C17 C20A 1.482(17) . ?
C17 C19 1.513(17) . ?
C17 C18A 1.698(18) . ?
C17 C20 1.701(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C26 1.377(6) . ?
C21 C22 1.404(7) . ?
C22 C23 1.402(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(7) . ?
C23 C27 1.536(8) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(7) . ?
C25 C31 1.523(7) . ?
C27 C28A 1.482(18) . ?
C27 C28 1.495(17) . ?
C27 C30 1.510(17) . ?
C27 C29 1.521(17) . ?
C27 C29A 1.595(16) . ?
C27 C30A 1.607(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C32 1.520(7) . ?
C31 C34 1.532(7) . ?
C31 C33 1.547(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O3 P1 O2A 91(5) . . ?
O3 P1 O1 109.62(19) . . ?
O2A P1 O1 94(5) . . ?
O3 P1 O2 105.5(8) . . ?
O1 P1 O2 81.8(6) . . ?
O3 P1 N2 108.5(2) . . ?
O2A P1 N2 85(3) . . ?
O1 P1 N2 141.8(2) . . ?
O2 P1 N2 87.9(3) . . ?
O3 P1 N1 104.2(2) . . ?
O2A P1 N1 164(4) . . ?
O1 P1 N1 86.70(19) . . ?
O2 P1 N1 150.3(8) . . ?
N2 P1 N1 84.4(2) . . ?
C8 O1 P1 115.4(3) . . ?
C26 O2 P1 113.6(10) . . ?
C26 O2A P1 123(5) . . ?
P1 O3 H3 109.5 . . ?
C1 N1 C7 131.1(5) . . ?
C1 N1 P1 116.1(4) . . ?
C7 N1 P1 112.5(3) . . ?
C6 N2 C21 129.5(4) . . ?
C6 N2 P1 116.6(4) . . ?
C21 N2 P1 113.7(3) . . ?
N1 C1 C2 129.1(6) . . ?
N1 C1 C6 109.8(5) . . ?
C2 C1 C6 121.1(5) . . ?
C1 C2 C3 118.1(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 N2 130.7(6) . . ?
C5 C6 C1 119.0(5) . . ?
N2 C6 C1 110.3(5) . . ?
C8 C7 N1 109.3(5) . . ?
C8 C7 C12 119.6(5) . . ?
N1 C7 C12 131.1(5) . . ?
O1 C8 C9 122.9(5) . . ?
O1 C8 C7 112.8(5) . . ?
C9 C8 C7 124.3(5) . . ?
C8 C9 C10 114.9(5) . . ?
C8 C9 C13 122.2(5) . . ?
C10 C9 C13 122.8(5) . . ?
C9 C10 C11 122.6(5) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 C17 120.7(5) . . ?
C10 C11 C17 119.3(6) . . ?
C11 C12 C7 118.4(5) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
C9 C13 C15 110.2(4) . . ?
C9 C13 C14 109.8(4) . . ?
C15 C13 C14 108.9(5) . . ?
C9 C13 C16 112.6(5) . . ?
C15 C13 C16 107.7(5) . . ?
C14 C13 C16 107.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19A C17 C20A 110.5(14) . . ?
C18 C17 C19 114.3(13) . . ?
C18 C17 C11 112.6(8) . . ?
C19A C17 C11 112.5(12) . . ?
C20A C17 C11 115.9(9) . . ?
C19 C17 C11 110.1(9) . . ?
C19A C17 C18A 112.6(14) . . ?
C20A C17 C18A 103.5(11) . . ?
C11 C17 C18A 101.1(8) . . ?
C18 C17 C20 111.6(12) . . ?
C19 C17 C20 103.2(9) . . ?
C11 C17 C20 104.2(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26 C21 N2 109.4(4) . . ?
C26 C21 C22 119.3(5) . . ?
N2 C21 C22 131.3(5) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 C27 123.5(6) . . ?
C22 C23 C27 118.2(6) . . ?
C23 C24 C25 125.6(5) . . ?
C23 C24 H24 117.2 . . ?
C25 C24 H24 117.2 . . ?
C24 C25 C26 113.8(5) . . ?
C24 C25 C31 124.3(5) . . ?
C26 C25 C31 121.9(5) . . ?
O2 C26 C21 114.6(7) . . ?
O2 C26 C25 121.6(8) . . ?
C21 C26 C25 123.7(5) . . ?
C21 C26 O2A 104(4) . . ?
C25 C26 O2A 131(4) . . ?
C28 C27 C30 103.0(12) . . ?
C28 C27 C29 107.8(12) . . ?
C30 C27 C29 113.1(13) . . ?
C28A C27 C23 109.8(8) . . ?
C28 C27 C23 111.9(9) . . ?
C30 C27 C23 110.3(8) . . ?
C29 C27 C23 110.5(8) . . ?
C28A C27 C29A 115.1(12) . . ?
C23 C27 C29A 106.5(7) . . ?
C28A C27 C30A 111.4(13) . . ?
C23 C27 C30A 110.3(9) . . ?
C29A C27 C30A 103.4(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32 C31 C25 109.1(4) . . ?
C32 C31 C34 110.0(5) . . ?
C25 C31 C34 109.2(5) . . ?
C32 C31 C33 109.3(5) . . ?
C25 C31 C33 111.9(5) . . ?
C34 C31 C33 107.4(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
O3 P1 O1 C8 87.3(4) . . . . ?
O2A P1 O1 C8 180(4) . . . . ?
O2 P1 O1 C8 -169.1(7) . . . . ?
N2 P1 O1 C8 -93.1(4) . . . . ?
N1 P1 O1 C8 -16.6(3) . . . . ?
O3 P1 O2 C26 -100.0(14) . . . . ?
O1 P1 O2 C26 151.8(16) . . . . ?
N2 P1 O2 C26 8.7(15) . . . . ?
N1 P1 O2 C26 84(2) . . . . ?
O3 P1 O2A C26 -131(11) . . . . ?
O1 P1 O2A C26 120(11) . . . . ?
N2 P1 O2A C26 -22(10) . . . . ?
N1 P1 O2A C26 27(27) . . . . ?
O3 P1 N1 C1 93.1(4) . . . . ?
O2A P1 N1 C1 -63(17) . . . . ?
O1 P1 N1 C1 -157.5(4) . . . . ?
O2 P1 N1 C1 -90.4(9) . . . . ?
N2 P1 N1 C1 -14.6(4) . . . . ?
O3 P1 N1 C7 -93.0(4) . . . . ?
O2A P1 N1 C7 111(17) . . . . ?
O1 P1 N1 C7 16.5(3) . . . . ?
O2 P1 N1 C7 83.5(9) . . . . ?
N2 P1 N1 C7 159.3(4) . . . . ?
O3 P1 N2 C6 -87.4(4) . . . . ?
O2A P1 N2 C6 -177(6) . . . . ?
O1 P1 N2 C6 93.0(4) . . . . ?
O2 P1 N2 C6 166.9(9) . . . . ?
N1 P1 N2 C6 15.7(4) . . . . ?
O3 P1 N2 C21 98.2(4) . . . . ?
O2A P1 N2 C21 9(6) . . . . ?
O1 P1 N2 C21 -81.4(5) . . . . ?
O2 P1 N2 C21 -7.5(9) . . . . ?
N1 P1 N2 C21 -158.7(4) . . . . ?
C7 N1 C1 C2 18.0(9) . . . . ?
P1 N1 C1 C2 -169.5(4) . . . . ?
C7 N1 C1 C6 -162.1(5) . . . . ?
P1 N1 C1 C6 10.4(5) . . . . ?
N1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C4 C5 C6 N2 179.4(5) . . . . ?
C4 C5 C6 C1 -3.1(7) . . . . ?
C21 N2 C6 C5 -22.3(8) . . . . ?
P1 N2 C6 C5 164.3(4) . . . . ?
C21 N2 C6 C1 160.0(5) . . . . ?
P1 N2 C6 C1 -13.4(5) . . . . ?
N1 C1 C6 C5 -176.4(4) . . . . ?
C2 C1 C6 C5 3.5(7) . . . . ?
N1 C1 C6 N2 1.6(6) . . . . ?
C2 C1 C6 N2 -178.5(4) . . . . ?
C1 N1 C7 C8 160.4(5) . . . . ?
P1 N1 C7 C8 -12.4(5) . . . . ?
C1 N1 C7 C12 -20.2(9) . . . . ?
P1 N1 C7 C12 167.1(5) . . . . ?
P1 O1 C8 C9 -169.1(4) . . . . ?
P1 O1 C8 C7 13.2(5) . . . . ?
N1 C7 C8 O1 0.2(6) . . . . ?
C12 C7 C8 O1 -179.3(5) . . . . ?
N1 C7 C8 C9 -177.4(5) . . . . ?
C12 C7 C8 C9 3.1(8) . . . . ?
O1 C8 C9 C10 179.8(4) . . . . ?
C7 C8 C9 C10 -2.8(7) . . . . ?
O1 C8 C9 C13 -0.1(7) . . . . ?
C7 C8 C9 C13 177.2(5) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C13 C9 C10 C11 -179.6(5) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C9 C10 C11 C17 -178.2(5) . . . . ?
C10 C11 C12 C7 -1.3(8) . . . . ?
C17 C11 C12 C7 178.4(5) . . . . ?
C8 C7 C12 C11 -0.8(8) . . . . ?
N1 C7 C12 C11 179.8(5) . . . . ?
C8 C9 C13 C15 -59.8(7) . . . . ?
C10 C9 C13 C15 120.2(6) . . . . ?
C8 C9 C13 C14 60.1(6) . . . . ?
C10 C9 C13 C14 -119.8(6) . . . . ?
C8 C9 C13 C16 179.9(5) . . . . ?
C10 C9 C13 C16 0.0(7) . . . . ?
C12 C11 C17 C18 124.4(14) . . . . ?
C10 C11 C17 C18 -55.8(15) . . . . ?
C12 C11 C17 C19A -48.5(16) . . . . ?
C10 C11 C17 C19A 131.3(14) . . . . ?
C12 C11 C17 C20A -177.0(12) . . . . ?
C10 C11 C17 C20A 2.7(14) . . . . ?
C12 C11 C17 C19 -4.3(11) . . . . ?
C10 C11 C17 C19 175.5(9) . . . . ?
C12 C11 C17 C18A 71.9(9) . . . . ?
C10 C11 C17 C18A -108.4(9) . . . . ?
C12 C11 C17 C20 -114.4(8) . . . . ?
C10 C11 C17 C20 65.4(8) . . . . ?
C6 N2 C21 C26 -169.1(5) . . . . ?
P1 N2 C21 C26 4.5(5) . . . . ?
C6 N2 C21 C22 9.0(9) . . . . ?
P1 N2 C21 C22 -177.5(4) . . . . ?
C26 C21 C22 C23 1.1(7) . . . . ?
N2 C21 C22 C23 -176.8(5) . . . . ?
C21 C22 C23 C24 -1.9(8) . . . . ?
C21 C22 C23 C27 176.7(5) . . . . ?
C22 C23 C24 C25 2.2(8) . . . . ?
C27 C23 C24 C25 -176.3(5) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C23 C24 C25 C31 178.5(5) . . . . ?
P1 O2 C26 C21 -8.2(19) . . . . ?
P1 O2 C26 C25 176.2(8) . . . . ?
N2 C21 C26 O2 2.2(13) . . . . ?
C22 C21 C26 O2 -176.1(13) . . . . ?
N2 C21 C26 C25 177.8(5) . . . . ?
C22 C21 C26 C25 -0.5(8) . . . . ?
N2 C21 C26 O2A -17(5) . . . . ?
C22 C21 C26 O2A 165(5) . . . . ?
C24 C25 C26 O2 176.0(13) . . . . ?
C31 C25 C26 O2 -4.1(14) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C31 C25 C26 C21 -179.4(5) . . . . ?
C24 C25 C26 O2A -160(8) . . . . ?
C31 C25 C26 O2A 19(8) . . . . ?
P1 O2A C26 C21 28(12) . . . . ?
P1 O2A C26 C25 -168(6) . . . . ?
C24 C23 C27 C28A 70.6(14) . . . . ?
C22 C23 C27 C28A -107.9(14) . . . . ?
C24 C23 C27 C28 130.2(14) . . . . ?
C22 C23 C27 C28 -48.2(15) . . . . ?
C24 C23 C27 C30 -115.7(12) . . . . ?
C22 C23 C27 C30 65.8(13) . . . . ?
C24 C23 C27 C29 10.1(13) . . . . ?
C22 C23 C27 C29 -168.4(11) . . . . ?
C24 C23 C27 C29A -54.7(11) . . . . ?
C22 C23 C27 C29A 126.8(10) . . . . ?
C24 C23 C27 C30A -166.2(12) . . . . ?
C22 C23 C27 C30A 15.3(13) . . . . ?
C24 C25 C31 C32 121.8(5) . . . . ?
C26 C25 C31 C32 -58.1(6) . . . . ?
C24 C25 C31 C34 -117.9(5) . . . . ?
C26 C25 C31 C34 62.2(6) . . . . ?
C24 C25 C31 C33 0.8(7) . . . . ?
C26 C25 C31 C33 -179.2(5) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.046




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rom152_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2122222'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H68 K N2 O8 P'
_chemical_formula_sum            'C46 H68 K N2 O8 P'
_chemical_formula_weight         847.09
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.6406(14)
_cell_length_b                   24.8694(15)
_cell_length_c                   9.5347(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4657.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36517
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.303
_cell_measurement_theta_min      2.074
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36517
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS micro-focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4596
_reflns_number_total             5883
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+6.4178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.64101(4) 0.250000 0.18672(8) 0.02128(18) Uani 1 2 d S T P . .
P1 P 0.59416(4) 0.250000 0.82279(10) 0.0201(2) Uani 1 2 d S T P . .
O1 O 0.52603(8) 0.29622(7) 0.80078(19) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.53879(14) 0.250000 0.3842(3) 0.0329(6) Uani 1 2 d S T P . .
O3 O 0.57589(10) 0.34649(7) 0.2514(2) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.70632(10) 0.34958(7) 0.1208(2) 0.0265(4) Uani 1 1 d . . . . .
O5 O 0.75832(13) 0.250000 0.0348(3) 0.0317(6) Uani 1 2 d S T P . .
N1 N 0.64280(10) 0.29824(8) 0.7183(2) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.54790(12) 0.34694(9) 0.7757(2) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.61551(12) 0.34978(10) 0.7255(2) 0.0188(5) Uani 1 1 d . . . . .
C3 C 0.64457(12) 0.39892(10) 0.6940(3) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.690561 0.400635 0.663436 0.024 Uiso 1 1 calc R U . . .
C4 C 0.60632(12) 0.44622(10) 0.7070(2) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.53988(12) 0.44230(10) 0.7573(3) 0.0206(5) Uani 1 1 d . . . . .
H5 H 0.513956 0.474346 0.766784 0.025 Uiso 1 1 calc R U . . .
C6 C 0.50932(12) 0.39312(10) 0.7947(2) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.43662(12) 0.38963(10) 0.8537(3) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.39214(12) 0.35649(11) 0.7527(3) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.389971 0.374616 0.661559 0.039 Uiso 1 1 calc R U . . .
H8B H 0.346117 0.353137 0.791452 0.039 Uiso 1 1 calc R U . . .
H8C H 0.412010 0.320636 0.740845 0.039 Uiso 1 1 calc R U . . .
C9 C 0.40346(13) 0.44506(11) 0.8699(3) 0.0275(6) Uani 1 1 d . . . . .
H9A H 0.430521 0.466974 0.934667 0.041 Uiso 1 1 calc R U . . .
H9B H 0.357274 0.440820 0.907240 0.041 Uiso 1 1 calc R U . . .
H9C H 0.401375 0.462824 0.778303 0.041 Uiso 1 1 calc R U . . .
C10 C 0.43792(13) 0.36226(12) 0.9983(3) 0.0268(6) Uani 1 1 d . . . . .
H10A H 0.454695 0.325348 0.988292 0.040 Uiso 1 1 calc R U . . .
H10B H 0.391793 0.361652 1.037441 0.040 Uiso 1 1 calc R U . . .
H10C H 0.468082 0.382339 1.061195 0.040 Uiso 1 1 calc R U . . .
C11 C 0.63867(13) 0.49999(10) 0.6656(3) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.69770(16) 0.51301(13) 0.7656(3) 0.0376(7) Uani 1 1 d . . . . .
H12A H 0.680927 0.513495 0.862366 0.056 Uiso 1 1 calc R U . . .
H12B H 0.716678 0.548307 0.741937 0.056 Uiso 1 1 calc R U . . .
H12C H 0.733177 0.485529 0.756224 0.056 Uiso 1 1 calc R U . . .
C13 C 0.58818(16) 0.54648(11) 0.6683(4) 0.0363(7) Uani 1 1 d . . . . .
H13A H 0.550292 0.538651 0.604558 0.054 Uiso 1 1 calc R U . . .
H13B H 0.611059 0.579538 0.638157 0.054 Uiso 1 1 calc R U . . .
H13C H 0.570697 0.551145 0.763751 0.054 Uiso 1 1 calc R U . . .
C14 C 0.66694(19) 0.49611(12) 0.5157(3) 0.0378(7) Uani 1 1 d . . . . .
H14A H 0.701966 0.468089 0.511788 0.057 Uiso 1 1 calc R U . . .
H14B H 0.686928 0.530713 0.488753 0.057 Uiso 1 1 calc R U . . .
H14C H 0.629950 0.487069 0.450848 0.057 Uiso 1 1 calc R U . . .
C15 C 0.68807(11) 0.27816(10) 0.6188(2) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.72737(12) 0.30622(11) 0.5219(3) 0.0226(5) Uani 1 1 d . . . . .
H16 H 0.727000 0.344418 0.520614 0.027 Uiso 1 1 calc R U . . .
C17 C 0.76742(13) 0.27753(11) 0.4265(3) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.809257 0.295801 0.390374 0.030 Uiso 1 1 calc R U . . .
C18 C 0.49949(16) 0.29753(14) 0.3961(4) 0.0445(8) Uani 1 1 d . . . . .
H18A H 0.475209 0.297790 0.487113 0.053 Uiso 1 1 calc R U . . .
H18B H 0.465180 0.298788 0.320146 0.053 Uiso 1 1 calc R U . . .
C19 C 0.54518(17) 0.34535(13) 0.3864(3) 0.0384(7) Uani 1 1 d . . . . .
H19A H 0.518547 0.378647 0.401614 0.046 Uiso 1 1 calc R U . . .
H19B H 0.580810 0.343285 0.459674 0.046 Uiso 1 1 calc R U . . .
C20 C 0.61428(16) 0.39397(11) 0.2310(3) 0.0332(7) Uani 1 1 d . . . . .
H20A H 0.645241 0.399566 0.311647 0.040 Uiso 1 1 calc R U . . .
H20B H 0.583342 0.425305 0.224800 0.040 Uiso 1 1 calc R U . . .
C21 C 0.65478(15) 0.38923(11) 0.0990(3) 0.0321(6) Uani 1 1 d . . . . .
H21A H 0.624854 0.378432 0.020333 0.039 Uiso 1 1 calc R U . . .
H21B H 0.675871 0.424254 0.075561 0.039 Uiso 1 1 calc R U . . .
C22 C 0.74936(14) 0.34347(12) 0.0024(3) 0.0309(6) Uani 1 1 d . . . . .
H22A H 0.775536 0.376948 -0.013356 0.037 Uiso 1 1 calc R U . . .
H22B H 0.721614 0.336288 -0.082247 0.037 Uiso 1 1 calc R U . . .
C23 C 0.79692(14) 0.29779(12) 0.0278(3) 0.0310(6) Uani 1 1 d . . . . .
H23A H 0.830547 0.295410 -0.049286 0.037 Uiso 1 1 calc R U . . .
H23B H 0.821847 0.303358 0.116897 0.037 Uiso 1 1 calc R U . . .


_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
K1 P1 3.5898(13) 1_554 ?
K1 O2 2.752(3) . ?
K1 O3 2.7883(18) . ?
K1 O3 2.7883(18) 7_565 ?
K1 O4 2.8589(19) 7_565 ?
K1 O4 2.8589(19) . ?
K1 O5 2.722(3) . ?
K1 C17 3.444(3) . ?
K1 C17 3.444(3) 7_565 ?
P1 O1 1.7764(18) . ?
P1 O1 1.7763(18) 7_565 ?
P1 N1 1.829(2) 7_565 ?
P1 N1 1.829(2) . ?
O1 C1 1.354(3) . ?
O2 C18 1.416(4) 7_565 ?
O2 C18 1.416(4) . ?
O3 C19 1.422(4) . ?
O3 C20 1.414(4) . ?
O4 C21 1.428(3) . ?
O4 C22 1.419(3) . ?
O5 C23 1.411(3) 7_565 ?
O5 C23 1.411(3) . ?
N1 C2 1.391(3) . ?
N1 C15 1.393(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.388(3) . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 C5 1.394(3) . ?
C4 C11 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.537(3) . ?
C7 C8 1.539(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.535(4) . ?
C11 C13 1.523(4) . ?
C11 C14 1.537(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C15 1.401(5) 7_565 ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(4) . ?
C17 C17 1.369(6) 7_565 ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.493(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.494(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.491(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 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
O2 K1 P1 118.31(7) . 1_554 ?
O2 K1 O3 60.93(4) . 7_565 ?
O2 K1 O3 60.93(4) . . ?
O2 K1 O4 118.53(4) . 7_565 ?
O2 K1 O4 118.53(4) . . ?
O2 K1 C17 94.12(8) . 7_565 ?
O2 K1 C17 94.12(8) . . ?
O3 K1 P1 95.52(4) 7_565 1_554 ?
O3 K1 P1 95.52(4) . 1_554 ?
O3 K1 O3 118.77(9) 7_565 . ?
O3 K1 O4 179.34(6) . 7_565 ?
O3 K1 O4 60.59(6) 7_565 7_565 ?
O3 K1 O4 179.34(6) 7_565 . ?
O3 K1 O4 60.59(6) . . ?
O3 K1 C17 110.79(6) 7_565 . ?
O3 K1 C17 90.73(6) 7_565 7_565 ?
O3 K1 C17 90.73(6) . . ?
O3 K1 C17 110.79(6) . 7_565 ?
O4 K1 P1 84.41(4) 7_565 1_554 ?
O4 K1 P1 84.41(4) . 1_554 ?
O4 K1 O4 120.05(8) 7_565 . ?
O4 K1 C17 69.52(6) . . ?
O4 K1 C17 89.69(6) 7_565 . ?
O4 K1 C17 69.52(6) 7_565 7_565 ?
O4 K1 C17 89.69(6) . 7_565 ?
O5 K1 P1 72.70(7) . 1_554 ?
O5 K1 O2 168.99(10) . . ?
O5 K1 O3 120.40(4) . . ?
O5 K1 O3 120.40(4) . 7_565 ?
O5 K1 O4 60.21(4) . 7_565 ?
O5 K1 O4 60.21(4) . . ?
O5 K1 C17 75.10(8) . 7_565 ?
O5 K1 C17 75.10(8) . . ?
C17 K1 P1 145.73(5) . 1_554 ?
C17 K1 P1 145.73(5) 7_565 1_554 ?
C17 K1 C17 22.94(9) . 7_565 ?
O1 P1 K1 107.90(7) 7_565 1_556 ?
O1 P1 K1 107.90(7) . 1_556 ?
O1 P1 O1 80.64(11) 7_565 . ?
O1 P1 N1 84.53(9) . . ?
O1 P1 N1 84.53(9) 7_565 7_565 ?
O1 P1 N1 138.90(11) 7_565 . ?
O1 P1 N1 138.90(11) . 7_565 ?
N1 P1 K1 113.12(8) 7_565 1_556 ?
N1 P1 K1 113.12(8) . 1_556 ?
N1 P1 N1 81.99(13) 7_565 . ?
C1 O1 P1 112.63(14) . . ?
C18 O2 K1 116.91(17) 7_565 . ?
C18 O2 K1 116.91(17) . . ?
C18 O2 C18 113.1(3) . 7_565 ?
C19 O3 K1 112.19(16) . . ?
C20 O3 K1 116.33(16) . . ?
C20 O3 C19 111.5(2) . . ?
C21 O4 K1 108.18(15) . . ?
C22 O4 K1 110.46(15) . . ?
C22 O4 C21 112.4(2) . . ?
C23 O5 K1 118.68(16) 7_565 . ?
C23 O5 K1 118.68(16) . . ?
C23 O5 C23 114.7(3) 7_565 . ?
C2 N1 P1 112.10(15) . . ?
C2 N1 C15 127.6(2) . . ?
C15 N1 P1 117.98(16) . . ?
O1 C1 C2 113.9(2) . . ?
O1 C1 C6 125.1(2) . . ?
C6 C1 C2 121.0(2) . . ?
N1 C2 C1 109.4(2) . . ?
C3 C2 N1 130.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C11 119.2(2) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 C11 122.5(2) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 116.9(2) . . ?
C1 C6 C7 120.5(2) . . ?
C5 C6 C7 122.5(2) . . ?
C6 C7 C8 109.2(2) . . ?
C6 C7 C10 109.8(2) . . ?
C9 C7 C6 112.4(2) . . ?
C9 C7 C8 107.7(2) . . ?
C9 C7 C10 108.3(2) . . ?
C10 C7 C8 109.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 109.7(2) . . ?
C4 C11 C14 109.5(2) . . ?
C12 C11 C14 108.5(2) . . ?
C13 C11 C4 112.8(2) . . ?
C13 C11 C12 108.7(2) . . ?
C13 C11 C14 107.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C15 111.02(13) . 7_565 ?
C16 C15 N1 128.8(2) . . ?
C16 C15 C15 120.10(15) . 7_565 ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
K1 C17 H17 117.0 . . ?
C16 C17 K1 97.34(16) . . ?
C16 C17 H17 117.0 . . ?
C17 C17 K1 78.53(5) 7_565 . ?
C17 C17 C16 120.68(15) 7_565 . ?
C17 C17 H17 117.0 7_565 . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
O2 C18 C19 109.4(2) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
O3 C19 C18 109.1(2) . . ?
O3 C19 H19A 109.9 . . ?
O3 C19 H19B 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O3 C20 H20A 109.8 . . ?
O3 C20 H20B 109.8 . . ?
O3 C20 C21 109.5(2) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
O4 C21 C20 108.0(2) . . ?
O4 C21 H21A 110.1 . . ?
O4 C21 H21B 110.1 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O4 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
O4 C22 C23 109.0(2) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
O5 C23 C22 108.2(2) . . ?
O5 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 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
K1 P1 O1 C1 88.10(15) 1_556 . . . ?
K1 P1 N1 C2 -83.47(17) 1_556 . . . ?
K1 P1 N1 C15 112.48(17) 1_556 . . . ?
K1 O2 C18 C19 -41.4(3) . . . . ?
K1 O3 C19 C18 -53.6(3) . . . . ?
K1 O3 C20 C21 40.1(3) . . . . ?
K1 O4 C21 C20 60.0(2) . . . . ?
K1 O4 C22 C23 -53.4(2) . . . . ?
K1 O5 C23 C22 -44.5(3) . . . . ?
P1 O1 C1 C2 20.5(2) . . . . ?
P1 O1 C1 C6 -160.13(19) . . . . ?
P1 N1 C2 C1 -17.5(2) . . . . ?
P1 N1 C2 C3 161.6(2) . . . . ?
P1 N1 C15 C15 -0.56(18) . . . 7_565 ?
P1 N1 C15 C16 175.8(2) . . . . ?
O1 P1 O1 C1 -165.99(12) 7_565 . . . ?
O1 P1 N1 C2 23.67(17) . . . . ?
O1 P1 N1 C2 92.7(2) 7_565 . . . ?
O1 P1 N1 C15 -71.4(2) 7_565 . . . ?
O1 P1 N1 C15 -140.38(19) . . . . ?
O1 C1 C2 N1 -1.5(3) . . . . ?
O1 C1 C2 C3 179.3(2) . . . . ?
O1 C1 C6 C5 -177.4(2) . . . . ?
O1 C1 C6 C7 2.6(4) . . . . ?
O2 C18 C19 O3 63.6(3) . . . . ?
O3 C20 C21 O4 -69.0(3) . . . . ?
O4 C22 C23 O5 65.7(3) . . . . ?
N1 P1 O1 C1 -95.63(19) 7_565 . . . ?
N1 P1 O1 C1 -24.45(17) . . . . ?
N1 P1 N1 C2 164.75(12) 7_565 . . . ?
N1 P1 N1 C15 0.7(2) 7_565 . . . ?
N1 C2 C3 C4 178.8(2) . . . . ?
N1 C15 C16 C17 -177.0(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C6 C7 C8 -62.1(3) . . . . ?
C1 C6 C7 C9 178.6(2) . . . . ?
C1 C6 C7 C10 57.9(3) . . . . ?
C2 N1 C15 C15 -161.8(2) . . . 7_565 ?
C2 N1 C15 C16 14.6(4) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C1 C6 C7 -178.1(2) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C4 C11 -177.5(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C11 C12 -65.8(3) . . . . ?
C3 C4 C11 C13 172.8(2) . . . . ?
C3 C4 C11 C14 53.3(3) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C4 C5 C6 C7 178.3(2) . . . . ?
C5 C4 C11 C12 114.3(3) . . . . ?
C5 C4 C11 C13 -7.1(3) . . . . ?
C5 C4 C11 C14 -126.6(3) . . . . ?
C5 C6 C7 C8 117.8(3) . . . . ?
C5 C6 C7 C9 -1.5(3) . . . . ?
C5 C6 C7 C10 -122.2(2) . . . . ?
C6 C1 C2 N1 179.1(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C11 C4 C5 C6 179.5(2) . . . . ?
C15 N1 C2 C1 144.7(2) . . . . ?
C15 N1 C2 C3 -36.2(4) . . . . ?
C15 C15 C16 C17 -0.9(3) 7_565 . . . ?
C15 C16 C17 K1 81.9(2) . . . . ?
C15 C16 C17 C17 1.0(3) . . . 7_565 ?
C18 O2 C18 C19 178.39(19) 7_565 . . . ?
C19 O3 C20 C21 170.5(2) . . . . ?
C20 O3 C19 C18 173.9(2) . . . . ?
C21 O4 C22 C23 -174.3(2) . . . . ?
C22 O4 C21 C20 -177.8(2) . . . . ?
C23 O5 C23 C22 166.8(2) 7_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RomanTA54b
_database_code_depnum_ccdc_archive 'CCDC 2122219'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            RomanTA54b
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 O'
_chemical_formula_sum            'C26 H20 O'
_chemical_formula_weight         348.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 2'
_space_group_name_Hall           'P 2y'

_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'

_cell_length_a                   28.975(5)
_cell_length_b                   5.9041(9)
_cell_length_c                   17.275(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.661(4)
_cell_angle_gamma                90
_cell_volume                     2831.2(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7003
_cell_measurement_theta_min      1.603
_cell_measurement_theta_max      24.483

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            17031
_diffrn_reflns_av_unetI/netI     0.1970
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         24.483
_diffrn_reflns_theta_full        24.483
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             7003
_reflns_number_gt                3599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7003
_refine_ls_number_parameters     731
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2118
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT340_RomanTA54b          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01448 Ang.  
RESPONSE: Slight disordered phenyl groups in the structure
;
# end Validation Reply Form

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
O1 O 0.8315(2) -0.1643(9) 1.1438(3) 0.0351(16) Uani 1 1 d . . . . .
C1 C 0.8201(4) 0.0299(13) 1.1874(5) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.8361(4) 0.0619(14) 1.1114(6) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.8549(3) 0.0754(15) 1.2683(5) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.8521(4) 0.2698(16) 1.3092(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.8284 0.3797 1.2848 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8826(4) 0.3104(17) 1.3847(7) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.8804 0.4492 1.4113 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9160(4) 0.1544(19) 1.4219(6) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.9367 0.1803 1.4748 0.059 Uiso 1 1 calc R U . . .
C7 C 0.9191(4) -0.041(2) 1.3813(7) 0.067(4) Uani 1 1 d . . . . .
H7 H 0.9426 -0.1515 1.4061 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8886(4) -0.0821(17) 1.3049(6) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.8912 -0.2196 1.2778 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7677(3) 0.0478(16) 1.1829(5) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.7399(4) 0.2368(15) 1.1560(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.7535 0.3646 1.1371 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6924(4) 0.2406(16) 1.1563(6) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.6731 0.3701 1.1371 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6732(3) 0.0575(17) 1.1844(6) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.6404 0.0605 1.1843 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7009(4) -0.1322(17) 1.2129(6) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.6874 -0.2581 1.2330 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7478(4) -0.1357(15) 1.2117(5) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.7671 -0.2656 1.2308 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8882(3) 0.1280(16) 1.1207(6) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.9069(4) 0.3393(16) 1.1491(5) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.8872 0.4466 1.1657 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9541(4) 0.3941(17) 1.1533(6) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.9666 0.5393 1.1719 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9830(4) 0.236(2) 1.1304(7) 0.059(3) Uani 1 1 d . . . . .
H18 H 1.0157 0.2697 1.1350 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9636(4) 0.0324(19) 1.1010(6) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.9830 -0.0722 1.0824 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9170(4) -0.0279(16) 1.0973(6) 0.047(3) Uani 1 1 d . . . . .
H20 H 0.9049 -0.1739 1.0789 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8008(3) 0.1158(15) 1.0311(5) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.8018(3) 0.3258(15) 0.9944(6) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.8237 0.4391 1.0219 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7714(3) 0.3697(17) 0.9191(6) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.7729 0.5114 0.8939 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7385(3) 0.2079(17) 0.8799(6) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.7169 0.2377 0.8281 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7378(4) 0.0058(18) 0.9166(6) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.7154 -0.1061 0.8896 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7685(3) -0.0433(16) 0.9921(6) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.7671 -0.1865 1.0164 0.055 Uiso 1 1 calc R U . . .
O1A O 0.8282(2) 0.1602(9) 0.6669(3) 0.0398(17) Uani 1 1 d . . . . .
C1A C 0.8208(3) 0.3872(14) 0.6957(6) 0.037(3) Uani 1 1 d . . . . .
C2A C 0.8363(3) 0.3564(14) 0.6198(6) 0.039(2) Uani 1 1 d . . . . .
C3A C 0.8561(3) 0.4556(15) 0.7708(6) 0.033(2) Uani 1 1 d . . . . .
C4A C 0.8660(3) 0.3112(16) 0.8378(6) 0.044(3) Uani 1 1 d . . . . .
H4A H 0.8502 0.1688 0.8336 0.053 Uiso 1 1 calc R U . . .
C5A C 0.8982(4) 0.374(2) 0.9094(7) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.9054 0.2729 0.9540 0.067 Uiso 1 1 calc R U . . .
C6A C 0.9205(4) 0.585(2) 0.9172(7) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.9428 0.6287 0.9670 0.070 Uiso 1 1 calc R U . . .
C7A C 0.9102(4) 0.7269(18) 0.8530(7) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.9248 0.8723 0.8576 0.071 Uiso 1 1 calc R U . . .
C8A C 0.8786(3) 0.6603(16) 0.7815(6) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.8720 0.7620 0.7370 0.056 Uiso 1 1 calc R U . . .
C9A C 0.7687(3) 0.4371(15) 0.6895(5) 0.034(2) Uani 1 1 d . . . . .
C10A C 0.7326(3) 0.2853(16) 0.6565(5) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.7401 0.1466 0.6351 0.046 Uiso 1 1 calc R U . . .
C11A C 0.6852(3) 0.3308(17) 0.6540(6) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.6608 0.2215 0.6331 0.057 Uiso 1 1 calc R U . . .
C12A C 0.6736(4) 0.5400(16) 0.6828(5) 0.043(3) Uani 1 1 d . . . . .
H12A H 0.6411 0.5742 0.6800 0.052 Uiso 1 1 calc R U . . .
C13A C 0.7089(4) 0.6918(16) 0.7143(6) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.7011 0.8333 0.7336 0.052 Uiso 1 1 calc R U . . .
C14A C 0.7562(4) 0.6429(15) 0.7187(5) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.7807 0.7504 0.7418 0.050 Uiso 1 1 calc R U . . .
C15A C 0.8883(3) 0.3909(15) 0.6229(6) 0.036(2) Uani 1 1 d . . . . .
C16A C 0.9234(4) 0.2337(16) 0.6565(5) 0.043(3) Uani 1 1 d . . . . .
H16A H 0.9150 0.1000 0.6799 0.052 Uiso 1 1 calc R U . . .
C17A C 0.9698(4) 0.2662(18) 0.6568(6) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.9933 0.1531 0.6785 0.055 Uiso 1 1 calc R U . . .
C18A C 0.9828(4) 0.4576(19) 0.6265(6) 0.054(3) Uani 1 1 d . . . . .
H18A H 1.0155 0.4817 0.6284 0.065 Uiso 1 1 calc R U . . .
C19A C 0.9486(4) 0.6195(17) 0.5926(6) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.9576 0.7546 0.5709 0.064 Uiso 1 1 calc R U . . .
C20A C 0.9013(4) 0.5839(16) 0.5904(6) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.8775 0.6937 0.5662 0.058 Uiso 1 1 calc R U . . .
C21A C 0.8004(3) 0.3694(17) 0.5370(6) 0.038(3) Uani 1 1 d . . . . .
C22A C 0.7960(4) 0.1877(17) 0.4851(6) 0.049(3) Uani 1 1 d . . . . .
H22A H 0.8142 0.0541 0.5027 0.059 Uiso 1 1 calc R U . . .
C23A C 0.7652(4) 0.1994(18) 0.4078(7) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.7627 0.0743 0.3723 0.061 Uiso 1 1 calc R U . . .
C24A C 0.7385(4) 0.386(2) 0.3821(6) 0.057(3) Uani 1 1 d . . . . .
H24A H 0.7163 0.3905 0.3297 0.069 Uiso 1 1 calc R U . . .
C25A C 0.7438(4) 0.573(2) 0.4331(7) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.7262 0.7071 0.4141 0.069 Uiso 1 1 calc R U . . .
C26A C 0.7741(4) 0.5654(18) 0.5104(6) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.7770 0.6924 0.5452 0.060 Uiso 1 1 calc R U . . .
O1B O 0.5000 0.6434(12) 0.5000 0.035(2) Uani 1 2 d S T P . .
C1B C 0.5071(3) 0.8546(14) 0.4612(5) 0.033(2) Uani 1 1 d . . . . .
C2B C 0.5591(3) 0.9035(14) 0.4657(5) 0.032(2) Uani 1 1 d . . . . .
C3B C 0.5955(4) 0.7549(16) 0.4973(5) 0.041(3) Uani 1 1 d . . . . .
H3B H 0.5885 0.6159 0.5193 0.049 Uiso 1 1 calc R U . . .
C4B C 0.6423(3) 0.8019(16) 0.4981(6) 0.042(3) Uani 1 1 d . . . . .
H4B H 0.6669 0.6927 0.5186 0.051 Uiso 1 1 calc R U . . .
C5B C 0.6538(4) 1.0050(16) 0.4695(5) 0.040(3) Uani 1 1 d . . . . .
H5B H 0.6861 1.0373 0.4707 0.048 Uiso 1 1 calc R U . . .
C6B C 0.6181(4) 1.1608(16) 0.4391(6) 0.043(3) Uani 1 1 d . . . . .
H6B H 0.6257 1.3030 0.4201 0.051 Uiso 1 1 calc R U . . .
C7B C 0.5706(4) 1.1105(15) 0.4360(5) 0.043(3) Uani 1 1 d . . . . .
H7B H 0.5458 1.2173 0.4136 0.052 Uiso 1 1 calc R U . . .
C8B C 0.4721(3) 0.8924(15) 0.3812(5) 0.032(2) Uani 1 1 d . . . . .
C9B C 0.4643(4) 0.7199(17) 0.3247(6) 0.047(3) Uani 1 1 d . . . . .
H9B H 0.4811 0.5807 0.3387 0.056 Uiso 1 1 calc R U . . .
C10B C 0.4330(4) 0.7454(19) 0.2489(7) 0.054(3) Uani 1 1 d . . . . .
H10B H 0.4281 0.6255 0.2107 0.065 Uiso 1 1 calc R U . . .
C11B C 0.4089(4) 0.945(2) 0.2290(6) 0.054(3) Uani 1 1 d . . . . .
H11B H 0.3871 0.9620 0.1765 0.065 Uiso 1 1 calc R U . . .
C12B C 0.4151(4) 1.1259(17) 0.2828(7) 0.055(3) Uani 1 1 d . . . . .
H12B H 0.3987 1.2657 0.2679 0.065 Uiso 1 1 calc R U . . .
C13B C 0.4465(4) 1.0914(17) 0.3595(6) 0.049(3) Uani 1 1 d . . . . .
H13B H 0.4506 1.2090 0.3984 0.059 Uiso 1 1 calc R U . . .
O1C O 0.5000 0.3056(13) 0.0000 0.036(2) Uani 1 2 d S T P . .
C1C C 0.4910(3) 0.5194(13) 0.0365(5) 0.031(2) Uani 1 1 d . . . . .
C2C C 0.5264(3) 0.5690(15) 0.1182(5) 0.031(2) Uani 1 1 d . . . . .
C3C C 0.5239(3) 0.7768(16) 0.1552(6) 0.044(3) Uani 1 1 d . . . . .
H3C H 0.5007 0.8852 0.1278 0.053 Uiso 1 1 calc R U . . .
C4C C 0.5542(3) 0.8295(16) 0.2308(6) 0.043(3) Uani 1 1 d . . . . .
H4C H 0.5519 0.9718 0.2550 0.051 Uiso 1 1 calc R U . . .
C5C C 0.5877(4) 0.6733(18) 0.2700(6) 0.045(3) Uani 1 1 d . . . . .
H5C H 0.6091 0.7061 0.3218 0.053 Uiso 1 1 calc R U . . .
C6C C 0.5901(4) 0.4662(17) 0.2332(6) 0.051(3) Uani 1 1 d . . . . .
H6C H 0.6131 0.3571 0.2605 0.061 Uiso 1 1 calc R U . . .
C7C C 0.5599(4) 0.4155(15) 0.1580(6) 0.044(3) Uani 1 1 d . . . . .
H7C H 0.5624 0.2732 0.1338 0.053 Uiso 1 1 calc R U . . .
C8C C 0.4393(3) 0.5545(16) 0.0316(5) 0.035(2) Uani 1 1 d . . . . .
C9C C 0.4154(3) 0.3822(16) 0.0577(6) 0.044(3) Uani 1 1 d . . . . .
H9C H 0.4325 0.2477 0.0783 0.053 Uiso 1 1 calc R U . . .
C10C C 0.3682(4) 0.3979(17) 0.0551(6) 0.051(3) Uani 1 1 d . . . . .
H10C H 0.3524 0.2748 0.0722 0.062 Uiso 1 1 calc R U . . .
C11C C 0.3436(3) 0.5942(18) 0.0273(6) 0.047(3) Uani 1 1 d . . . . .
H11C H 0.3107 0.6072 0.0259 0.056 Uiso 1 1 calc R U . . .
C12C C 0.3660(4) 0.7724(17) 0.0013(6) 0.049(3) Uani 1 1 d . . . . .
H12C H 0.3486 0.9074 -0.0176 0.059 Uiso 1 1 calc R U . . .
C13C C 0.4149(4) 0.7542(16) 0.0030(6) 0.046(3) Uani 1 1 d . . . . .
H13C H 0.4307 0.8755 -0.0151 0.056 Uiso 1 1 calc R U . . .


_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
O1 C1 1.460(9) . ?
O1 C2 1.468(9) . ?
C1 C3 1.496(11) . ?
C1 C9 1.502(12) . ?
C1 C2 1.523(12) . ?
C2 C21 1.503(12) . ?
C2 C15 1.524(12) . ?
C3 C4 1.363(12) . ?
C3 C8 1.365(11) . ?
C4 C5 1.373(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.376(12) . ?
C9 C14 1.384(12) . ?
C10 C11 1.379(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.378(12) . ?
C15 C16 1.391(12) . ?
C16 C17 1.389(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.360(11) . ?
C21 C22 1.396(12) . ?
C22 C23 1.371(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1A C1A 1.467(9) . ?
O1A C2A 1.473(9) . ?
C1A C3A 1.461(12) . ?
C1A C9A 1.512(11) . ?
C1A C2A 1.513(12) . ?
C2A C15A 1.506(12) . ?
C2A C21A 1.512(12) . ?
C3A C8A 1.360(11) . ?
C3A C4A 1.398(12) . ?
C4A C5A 1.370(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.353(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.368(13) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.371(11) . ?
C9A C14A 1.402(11) . ?
C10A C11A 1.387(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.408(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.352(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(12) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C20A 1.370(11) . ?
C15A C16A 1.376(11) . ?
C16A C17A 1.358(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.343(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.380(13) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.377(12) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.380(12) . ?
C21A C26A 1.389(13) . ?
C22A C23A 1.378(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.346(13) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.390(14) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.372(13) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O1B C1B 1.458(9) . ?
O1B C1B 1.458(9) 2_656 ?
C1B C8B 1.479(11) . ?
C1B C2B 1.512(11) . ?
C1B C1B 1.512(15) 2_656 ?
C2B C3B 1.360(11) . ?
C2B C7B 1.402(11) . ?
C3B C4B 1.383(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.372(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.393(12) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C13B 1.382(12) . ?
C8B C9B 1.384(12) . ?
C9B C10B 1.371(13) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.365(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.391(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.391(13) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
O1C C1C 1.467(9) 2_655 ?
O1C C1C 1.467(9) . ?
C1C C8C 1.491(11) . ?
C1C C1C 1.496(15) 2_655 ?
C1C C2C 1.516(11) . ?
C2C C7C 1.362(11) . ?
C2C C3C 1.395(12) . ?
C3C C4C 1.385(12) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.369(12) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(12) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.375(12) . ?
C6C H6C 0.9500 . ?
C7C H7C 0.9500 . ?
C8C C9C 1.377(11) . ?
C8C C13C 1.391(12) . ?
C9C C10C 1.359(12) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.373(13) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.377(12) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.412(12) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?

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
C1 O1 C2 62.7(5) . . ?
O1 C1 C3 115.6(7) . . ?
O1 C1 C9 113.8(8) . . ?
C3 C1 C9 115.9(7) . . ?
O1 C1 C2 58.9(5) . . ?
C3 C1 C2 119.6(8) . . ?
C9 C1 C2 120.0(9) . . ?
O1 C2 C21 115.6(8) . . ?
O1 C2 C1 58.4(5) . . ?
C21 C2 C1 121.8(8) . . ?
O1 C2 C15 112.8(7) . . ?
C21 C2 C15 115.8(8) . . ?
C1 C2 C15 118.5(9) . . ?
C4 C3 C8 118.4(9) . . ?
C4 C3 C1 120.7(9) . . ?
C8 C3 C1 120.8(8) . . ?
C3 C4 C5 121.4(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.2(10) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 121.2(11) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 120.0(10) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C14 119.5(9) . . ?
C10 C9 C1 124.0(9) . . ?
C14 C9 C1 116.4(9) . . ?
C9 C10 C11 120.0(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(10) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.0(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C9 120.8(9) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 119.8(9) . . ?
C20 C15 C2 117.5(8) . . ?
C16 C15 C2 122.6(9) . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 118.9(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 122.5(10) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 118.7(9) . . ?
C15 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C26 C21 C22 119.3(9) . . ?
C26 C21 C2 120.0(8) . . ?
C22 C21 C2 120.7(9) . . ?
C23 C22 C21 120.5(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.0(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.7(10) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 122.3(10) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 119.2(9) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C1A O1A C2A 62.0(5) . . ?
C3A C1A O1A 114.9(8) . . ?
C3A C1A C9A 116.1(8) . . ?
O1A C1A C9A 113.2(7) . . ?
C3A C1A C2A 119.8(8) . . ?
O1A C1A C2A 59.2(5) . . ?
C9A C1A C2A 120.1(9) . . ?
O1A C2A C15A 113.9(8) . . ?
O1A C2A C21A 112.7(8) . . ?
C15A C2A C21A 115.9(8) . . ?
O1A C2A C1A 58.8(5) . . ?
C15A C2A C1A 119.8(9) . . ?
C21A C2A C1A 121.2(8) . . ?
C8A C3A C4A 117.0(9) . . ?
C8A C3A C1A 123.5(9) . . ?
C4A C3A C1A 119.5(8) . . ?
C5A C4A C3A 120.4(9) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 120.5(11) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C7A C6A C5A 119.1(11) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C6A C7A C8A 119.7(10) . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C3A C8A C7A 123.2(10) . . ?
C3A C8A H8A 118.4 . . ?
C7A C8A H8A 118.4 . . ?
C10A C9A C14A 118.1(8) . . ?
C10A C9A C1A 122.0(8) . . ?
C14A C9A C1A 119.9(9) . . ?
C9A C10A C11A 121.1(9) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A H10A 119.4 . . ?
C10A C11A C12A 119.6(9) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C13A C12A C11A 119.6(9) . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C12A C13A C14A 120.5(9) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C9A 121.0(9) . . ?
C13A C14A H14A 119.5 . . ?
C9A C14A H14A 119.5 . . ?
C20A C15A C16A 118.5(9) . . ?
C20A C15A C2A 119.2(9) . . ?
C16A C15A C2A 122.3(8) . . ?
C17A C16A C15A 121.2(10) . . ?
C17A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C18A C17A C16A 120.3(10) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C17A C18A C19A 120.1(10) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A H18A 119.9 . . ?
C20A C19A C18A 119.6(10) . . ?
C20A C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
C15A C20A C19A 120.2(10) . . ?
C15A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C22A C21A C26A 119.5(10) . . ?
C22A C21A C2A 119.1(9) . . ?
C26A C21A C2A 121.3(9) . . ?
C23A C22A C21A 120.2(10) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C24A C23A C22A 120.7(11) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C25A 119.4(10) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C26A C25A C24A 121.0(11) . . ?
C26A C25A H25A 119.5 . . ?
C24A C25A H25A 119.5 . . ?
C25A C26A C21A 119.0(10) . . ?
C25A C26A H26A 120.5 . . ?
C21A C26A H26A 120.5 . . ?
C1B O1B C1B 62.5(7) . 2_656 ?
O1B C1B C8B 114.1(7) . . ?
O1B C1B C2B 114.2(7) . . ?
C8B C1B C2B 115.2(7) . . ?
O1B C1B C1B 58.8(3) . 2_656 ?
C8B C1B C1B 122.7(10) . 2_656 ?
C2B C1B C1B 118.4(10) . 2_656 ?
C3B C2B C7B 118.1(8) . . ?
C3B C2B C1B 122.9(8) . . ?
C7B C2B C1B 119.1(8) . . ?
C2B C3B C4B 121.4(9) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C5B C4B C3B 120.6(10) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C6B C5B C4B 119.3(9) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C7B 120.0(9) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.6(9) . . ?
C6B C7B H7B 119.7 . . ?
C2B C7B H7B 119.7 . . ?
C13B C8B C9B 118.0(9) . . ?
C13B C8B C1B 123.5(9) . . ?
C9B C8B C1B 118.5(8) . . ?
C10B C9B C8B 121.4(10) . . ?
C10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C11B C10B C9B 119.1(11) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C10B C11B C12B 122.4(11) . . ?
C10B C11B H11B 118.8 . . ?
C12B C11B H11B 118.8 . . ?
C13B C12B C11B 116.7(10) . . ?
C13B C12B H12B 121.7 . . ?
C11B C12B H12B 121.7 . . ?
C8B C13B C12B 122.4(9) . . ?
C8B C13B H13B 118.8 . . ?
C12B C13B H13B 118.8 . . ?
C1C O1C C1C 61.3(7) 2_655 . ?
O1C C1C C8C 113.2(7) . . ?
O1C C1C C1C 59.3(3) . 2_655 ?
C8C C1C C1C 122.6(11) . 2_655 ?
O1C C1C C2C 114.3(7) . . ?
C8C C1C C2C 115.2(7) . . ?
C1C C1C C2C 118.6(10) 2_655 . ?
C7C C2C C3C 118.5(9) . . ?
C7C C2C C1C 122.3(8) . . ?
C3C C2C C1C 119.1(9) . . ?
C4C C3C C2C 121.8(9) . . ?
C4C C3C H3C 119.1 . . ?
C2C C3C H3C 119.1 . . ?
C5C C4C C3C 119.0(9) . . ?
C5C C4C H4C 120.5 . . ?
C3C C4C H4C 120.5 . . ?
C4C C5C C6C 119.2(10) . . ?
C4C C5C H5C 120.4 . . ?
C6C C5C H5C 120.4 . . ?
C7C C6C C5C 121.5(10) . . ?
C7C C6C H6C 119.2 . . ?
C5C C6C H6C 119.2 . . ?
C2C C7C C6C 120.0(9) . . ?
C2C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C9C C8C C13C 119.4(8) . . ?
C9C C8C C1C 118.0(8) . . ?
C13C C8C C1C 122.6(9) . . ?
C10C C9C C8C 122.3(9) . . ?
C10C C9C H9C 118.8 . . ?
C8C C9C H9C 118.8 . . ?
C9C C10C C11C 119.1(10) . . ?
C9C C10C H10C 120.5 . . ?
C11C C10C H10C 120.5 . . ?
C10C C11C C12C 120.9(9) . . ?
C10C C11C H11C 119.6 . . ?
C12C C11C H11C 119.6 . . ?
C11C C12C C13C 119.9(10) . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C8C C13C C12C 118.5(9) . . ?
C8C C13C H13C 120.8 . . ?
C12C C13C H13C 120.8 . . ?

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
C2 O1 C1 C3 -110.5(9) . . . . ?
C2 O1 C1 C9 111.8(9) . . . . ?
C1 O1 C2 C21 -113.1(9) . . . . ?
C1 O1 C2 C15 110.5(9) . . . . ?
C3 C1 C2 O1 103.7(8) . . . . ?
C9 C1 C2 O1 -101.3(9) . . . . ?
O1 C1 C2 C21 102.5(9) . . . . ?
C3 C1 C2 C21 -153.8(8) . . . . ?
C9 C1 C2 C21 1.1(13) . . . . ?
O1 C1 C2 C15 -100.6(8) . . . . ?
C3 C1 C2 C15 3.1(12) . . . . ?
C9 C1 C2 C15 158.1(8) . . . . ?
O1 C1 C3 C4 170.3(7) . . . . ?
C9 C1 C3 C4 -52.9(11) . . . . ?
C2 C1 C3 C4 103.0(10) . . . . ?
O1 C1 C3 C8 -13.2(12) . . . . ?
C9 C1 C3 C8 123.6(10) . . . . ?
C2 C1 C3 C8 -80.5(11) . . . . ?
C8 C3 C4 C5 1.1(14) . . . . ?
C1 C3 C4 C5 177.6(9) . . . . ?
C3 C4 C5 C6 -1.6(15) . . . . ?
C4 C5 C6 C7 1.6(16) . . . . ?
C5 C6 C7 C8 -1.0(17) . . . . ?
C4 C3 C8 C7 -0.5(14) . . . . ?
C1 C3 C8 C7 -177.1(9) . . . . ?
C6 C7 C8 C3 0.5(17) . . . . ?
O1 C1 C9 C10 -124.9(9) . . . . ?
C3 C1 C9 C10 97.6(11) . . . . ?
C2 C1 C9 C10 -58.2(13) . . . . ?
O1 C1 C9 C14 58.4(11) . . . . ?
C3 C1 C9 C14 -79.2(10) . . . . ?
C2 C1 C9 C14 125.0(9) . . . . ?
C14 C9 C10 C11 -1.3(14) . . . . ?
C1 C9 C10 C11 -178.0(9) . . . . ?
C9 C10 C11 C12 0.8(15) . . . . ?
C10 C11 C12 C13 0.3(15) . . . . ?
C11 C12 C13 C14 -0.9(15) . . . . ?
C12 C13 C14 C9 0.4(15) . . . . ?
C10 C9 C14 C13 0.7(14) . . . . ?
C1 C9 C14 C13 177.6(9) . . . . ?
O1 C2 C15 C20 48.1(12) . . . . ?
C21 C2 C15 C20 -88.4(10) . . . . ?
C1 C2 C15 C20 113.3(9) . . . . ?
O1 C2 C15 C16 -134.1(8) . . . . ?
C21 C2 C15 C16 89.5(11) . . . . ?
C1 C2 C15 C16 -68.8(12) . . . . ?
C20 C15 C16 C17 0.4(14) . . . . ?
C2 C15 C16 C17 -177.3(9) . . . . ?
C15 C16 C17 C18 -1.0(15) . . . . ?
C16 C17 C18 C19 2.5(16) . . . . ?
C17 C18 C19 C20 -3.6(17) . . . . ?
C16 C15 C20 C19 -1.4(14) . . . . ?
C2 C15 C20 C19 176.5(9) . . . . ?
C18 C19 C20 C15 3.0(16) . . . . ?
O1 C2 C21 C26 -2.2(12) . . . . ?
C1 C2 C21 C26 -69.5(11) . . . . ?
C15 C2 C21 C26 133.0(9) . . . . ?
O1 C2 C21 C22 -180.0(7) . . . . ?
C1 C2 C21 C22 112.8(10) . . . . ?
C15 C2 C21 C22 -44.8(12) . . . . ?
C26 C21 C22 C23 -1.5(14) . . . . ?
C2 C21 C22 C23 176.3(8) . . . . ?
C21 C22 C23 C24 1.8(14) . . . . ?
C22 C23 C24 C25 -1.2(14) . . . . ?
C23 C24 C25 C26 0.4(15) . . . . ?
C22 C21 C26 C25 0.7(14) . . . . ?
C2 C21 C26 C25 -177.1(8) . . . . ?
C24 C25 C26 C21 -0.2(15) . . . . ?
C2A O1A C1A C3A -111.1(9) . . . . ?
C2A O1A C1A C9A 112.3(9) . . . . ?
C1A O1A C2A C15A 111.5(9) . . . . ?
C1A O1A C2A C21A -113.8(9) . . . . ?
C3A C1A C2A O1A 102.9(9) . . . . ?
C9A C1A C2A O1A -100.6(9) . . . . ?
C3A C1A C2A C15A 1.5(13) . . . . ?
O1A C1A C2A C15A -101.5(9) . . . . ?
C9A C1A C2A C15A 157.9(8) . . . . ?
C3A C1A C2A C21A -157.8(9) . . . . ?
O1A C1A C2A C21A 99.3(9) . . . . ?
C9A C1A C2A C21A -1.3(13) . . . . ?
O1A C1A C3A C8A 132.9(9) . . . . ?
C9A C1A C3A C8A -91.8(11) . . . . ?
C2A C1A C3A C8A 65.5(12) . . . . ?
O1A C1A C3A C4A -50.9(11) . . . . ?
C9A C1A C3A C4A 84.4(10) . . . . ?
C2A C1A C3A C4A -118.2(9) . . . . ?
C8A C3A C4A C5A -2.2(14) . . . . ?
C1A C3A C4A C5A -178.6(9) . . . . ?
C3A C4A C5A C6A 1.9(15) . . . . ?
C4A C5A C6A C7A -0.4(16) . . . . ?
C5A C6A C7A C8A -0.9(16) . . . . ?
C4A C3A C8A C7A 1.0(15) . . . . ?
C1A C3A C8A C7A 177.3(9) . . . . ?
C6A C7A C8A C3A 0.5(16) . . . . ?
C3A C1A C9A C10A -138.8(9) . . . . ?
O1A C1A C9A C10A -2.8(12) . . . . ?
C2A C1A C9A C10A 63.9(12) . . . . ?
C3A C1A C9A C14A 40.6(12) . . . . ?
O1A C1A C9A C14A 176.6(7) . . . . ?
C2A C1A C9A C14A -116.7(10) . . . . ?
C14A C9A C10A C11A -1.8(14) . . . . ?
C1A C9A C10A C11A 177.7(9) . . . . ?
C9A C10A C11A C12A 2.6(14) . . . . ?
C10A C11A C12A C13A -1.6(14) . . . . ?
C11A C12A C13A C14A -0.2(15) . . . . ?
C12A C13A C14A C9A 1.1(16) . . . . ?
C10A C9A C14A C13A -0.1(14) . . . . ?
C1A C9A C14A C13A -179.5(9) . . . . ?
O1A C2A C15A C20A -171.6(8) . . . . ?
C21A C2A C15A C20A 55.2(12) . . . . ?
C1A C2A C15A C20A -105.1(11) . . . . ?
O1A C2A C15A C16A 9.2(13) . . . . ?
C21A C2A C15A C16A -124.0(10) . . . . ?
C1A C2A C15A C16A 75.6(12) . . . . ?
C20A C15A C16A C17A -0.9(15) . . . . ?
C2A C15A C16A C17A 178.4(9) . . . . ?
C15A C16A C17A C18A 2.3(16) . . . . ?
C16A C17A C18A C19A -2.0(16) . . . . ?
C17A C18A C19A C20A 0.3(17) . . . . ?
C16A C15A C20A C19A -0.8(15) . . . . ?
C2A C15A C20A C19A 179.8(9) . . . . ?
C18A C19A C20A C15A 1.1(16) . . . . ?
O1A C2A C21A C22A -56.9(11) . . . . ?
C15A C2A C21A C22A 76.8(11) . . . . ?
C1A C2A C21A C22A -123.2(9) . . . . ?
O1A C2A C21A C26A 127.3(9) . . . . ?
C15A C2A C21A C26A -99.0(10) . . . . ?
C1A C2A C21A C26A 61.0(12) . . . . ?
C26A C21A C22A C23A -0.9(14) . . . . ?
C2A C21A C22A C23A -176.9(9) . . . . ?
C21A C22A C23A C24A -0.9(15) . . . . ?
C22A C23A C24A C25A 2.9(16) . . . . ?
C23A C24A C25A C26A -3.1(16) . . . . ?
C24A C25A C26A C21A 1.3(15) . . . . ?
C22A C21A C26A C25A 0.7(14) . . . . ?
C2A C21A C26A C25A 176.5(9) . . . . ?
C1B O1B C1B C8B -114.8(10) 2_656 . . . ?
C1B O1B C1B C2B 109.7(10) 2_656 . . . ?
O1B C1B C2B C3B 5.1(12) . . . . ?
C8B C1B C2B C3B -129.9(9) . . . . ?
C1B C1B C2B C3B 71.3(9) 2_656 . . . ?
O1B C1B C2B C7B -175.0(7) . . . . ?
C8B C1B C2B C7B 50.0(11) . . . . ?
C1B C1B C2B C7B -108.8(8) 2_656 . . . ?
C7B C2B C3B C4B -2.0(14) . . . . ?
C1B C2B C3B C4B 177.9(8) . . . . ?
C2B C3B C4B C5B 2.5(15) . . . . ?
C3B C4B C5B C6B -0.7(15) . . . . ?
C4B C5B C6B C7B -1.3(15) . . . . ?
C5B C6B C7B C2B 1.6(15) . . . . ?
C3B C2B C7B C6B 0.0(13) . . . . ?
C1B C2B C7B C6B -179.9(9) . . . . ?
O1B C1B C8B C13B 130.1(8) . . . . ?
C2B C1B C8B C13B -94.9(10) . . . . ?
C1B C1B C8B C13B 63.0(10) 2_656 . . . ?
O1B C1B C8B C9B -50.0(10) . . . . ?
C2B C1B C8B C9B 85.0(10) . . . . ?
C1B C1B C8B C9B -117.2(7) 2_656 . . . ?
C13B C8B C9B C10B 1.1(14) . . . . ?
C1B C8B C9B C10B -178.8(9) . . . . ?
C8B C9B C10B C11B -0.1(16) . . . . ?
C9B C10B C11B C12B 0.4(17) . . . . ?
C10B C11B C12B C13B -1.6(16) . . . . ?
C9B C8B C13B C12B -2.4(14) . . . . ?
C1B C8B C13B C12B 177.5(9) . . . . ?
C11B C12B C13B C8B 2.6(15) . . . . ?
C1C O1C C1C C8C 115.3(11) 2_655 . . . ?
C1C O1C C1C C2C -110.1(10) 2_655 . . . ?
O1C C1C C2C C7C -7.3(11) . . . . ?
C8C C1C C2C C7C 126.3(9) . . . . ?
C1C C1C C2C C7C -74.3(9) 2_655 . . . ?
O1C C1C C2C C3C 174.4(7) . . . . ?
C8C C1C C2C C3C -52.0(11) . . . . ?
C1C C1C C2C C3C 107.4(8) 2_655 . . . ?
C7C C2C C3C C4C -0.2(14) . . . . ?
C1C C2C C3C C4C 178.1(8) . . . . ?
C2C C3C C4C C5C 0.2(14) . . . . ?
C3C C4C C5C C6C -0.4(14) . . . . ?
C4C C5C C6C C7C 0.6(15) . . . . ?
C3C C2C C7C C6C 0.4(14) . . . . ?
C1C C2C C7C C6C -177.9(8) . . . . ?
C5C C6C C7C C2C -0.6(15) . . . . ?
O1C C1C C8C C9C 50.8(11) . . . . ?
C1C C1C C8C C9C 118.2(7) 2_655 . . . ?
C2C C1C C8C C9C -83.3(10) . . . . ?
O1C C1C C8C C13C -130.1(8) . . . . ?
C1C C1C C8C C13C -62.7(11) 2_655 . . . ?
C2C C1C C8C C13C 95.8(11) . . . . ?
C13C C8C C9C C10C 1.4(15) . . . . ?
C1C C8C C9C C10C -179.5(10) . . . . ?
C8C C9C C10C C11C -1.6(16) . . . . ?
C9C C10C C11C C12C 0.8(16) . . . . ?
C10C C11C C12C C13C 0.2(15) . . . . ?
C9C C8C C13C C12C -0.3(14) . . . . ?
C1C C8C C13C C12C -179.4(9) . . . . ?
C11C C12C C13C C8C -0.4(15) . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.049



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RomanTA63b
_database_code_depnum_ccdc_archive 'CCDC 2122224'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H45 N2 O2 P [+ solvent]'
_chemical_formula_sum            'C34 H45 N2 O2 P [+ solvent]'
_chemical_formula_weight         544.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.0161(11)
_cell_length_b                   18.175(2)
_cell_length_c                   26.111(3)
_cell_angle_alpha                79.325(4)
_cell_angle_beta                 78.548(3)
_cell_angle_gamma                76.878(2)
_cell_volume                     4935.8(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15649
_cell_measurement_theta_min      1.609
_cell_measurement_theta_max      24.359

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             1764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            40836
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         24.359
_diffrn_reflns_theta_full        24.359
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15649
_reflns_number_gt                7866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15649
_refine_ls_number_parameters     1220
_refine_ls_number_restraints     1380
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_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 1.36524(9) -0.36915(5) -0.12151(4) 0.0421(3) Uani 1 1 d . U . . .
H1 H 1.483(3) -0.3671(14) -0.1123(11) 0.039(8) Uiso 1 1 d . . . . .
O1 O 1.3326(2) -0.44045(12) -0.07488(9) 0.0462(7) Uani 1 1 d . U . . .
O2 O 1.2817(2) -0.31324(12) -0.07756(9) 0.0469(7) Uani 1 1 d . U . . .
N1 N 1.3938(3) -0.42988(15) -0.16811(12) 0.0422(8) Uani 1 1 d . U . . .
N2 N 1.3312(2) -0.29519(15) -0.17143(11) 0.0371(7) Uani 1 1 d . U . . .
C1 C 1.3817(3) -0.39476(19) -0.21987(16) 0.0392(9) Uani 1 1 d . U . . .
C2 C 1.3994(3) -0.4270(2) -0.26521(16) 0.0487(10) Uani 1 1 d . U . . .
H2 H 1.4285 -0.4805 -0.2646 0.058 Uiso 1 1 calc R U . . .
C3 C 1.3740(3) -0.3800(2) -0.31202(16) 0.0483(10) Uani 1 1 d . U . . .
H3 H 1.3852 -0.4019 -0.3434 0.058 Uiso 1 1 calc R U . . .
C4 C 1.3330(3) -0.3024(2) -0.31350(15) 0.0460(10) Uani 1 1 d . U . . .
H4 H 1.3148 -0.2712 -0.3456 0.055 Uiso 1 1 calc R U . . .
C5 C 1.3182(3) -0.2696(2) -0.26795(15) 0.0405(9) Uani 1 1 d . U . . .
H5 H 1.2907 -0.2160 -0.2689 0.049 Uiso 1 1 calc R U . . .
C6 C 1.3436(3) -0.31538(19) -0.22157(15) 0.0350(9) Uani 1 1 d . U . . .
C7 C 1.3873(3) -0.5059(2) -0.14618(16) 0.0439(10) Uani 1 1 d . U . . .
C8 C 1.3520(3) -0.51082(19) -0.09208(17) 0.0448(10) Uani 1 1 d . U . . .
C9 C 1.3308(3) -0.5772(2) -0.05847(16) 0.0463(10) Uani 1 1 d . U . . .
C10 C 1.3518(3) -0.6406(2) -0.08432(18) 0.0584(12) Uani 1 1 d . U . . .
H10 H 1.3412 -0.6880 -0.0634 0.070 Uiso 1 1 calc R U . . .
C11 C 1.3871(4) -0.6392(2) -0.13840(19) 0.0581(12) Uani 1 1 d . U . . .
C12 C 1.4074(3) -0.5706(2) -0.16985(17) 0.0550(11) Uani 1 1 d . U . . .
H12 H 1.4345 -0.5685 -0.2069 0.066 Uiso 1 1 calc R U . . .
C13 C 1.2859(3) -0.5800(2) 0.00073(16) 0.0511(11) Uani 1 1 d . U . . .
C14 C 1.3774(4) -0.5531(3) 0.02722(18) 0.0820(15) Uani 1 1 d . U . . .
H14D H 1.4612 -0.5860 0.0213 0.123 Uiso 1 1 calc R U . . .
H14E H 1.3462 -0.5558 0.0652 0.123 Uiso 1 1 calc R U . . .
H14F H 1.3831 -0.5003 0.0120 0.123 Uiso 1 1 calc R U . . .
C15 C 1.1564(4) -0.5273(2) 0.01029(17) 0.0731(14) Uani 1 1 d . U . . .
H15D H 1.1636 -0.4748 -0.0053 0.110 Uiso 1 1 calc R U . . .
H15E H 1.1264 -0.5294 0.0484 0.110 Uiso 1 1 calc R U . . .
H15F H 1.0964 -0.5438 -0.0061 0.110 Uiso 1 1 calc R U . . .
C16 C 1.2727(4) -0.6605(2) 0.02889(18) 0.0824(15) Uani 1 1 d . U . . .
H16D H 1.2131 -0.6791 0.0136 0.124 Uiso 1 1 calc R U . . .
H16E H 1.2413 -0.6589 0.0666 0.124 Uiso 1 1 calc R U . . .
H16F H 1.3553 -0.6951 0.0245 0.124 Uiso 1 1 calc R U . . .
C17 C 1.4099(5) -0.7127(2) -0.1625(2) 0.0745(14) Uani 1 1 d . U . . .
C18 C 1.5140(19) -0.7744(10) -0.1362(9) 0.103(6) Uani 0.51(3) 1 d . U P A 1
H18D H 1.5341 -0.8201 -0.1536 0.154 Uiso 0.51(3) 1 calc R U P A 1
H18E H 1.4821 -0.7881 -0.0986 0.154 Uiso 0.51(3) 1 calc R U P A 1
H18F H 1.5904 -0.7535 -0.1400 0.154 Uiso 0.51(3) 1 calc R U P A 1
C18D C 1.5479(15) -0.7475(12) -0.1699(12) 0.108(7) Uani 0.49(3) 1 d . U P A 2
H18G H 1.5616 -0.7957 -0.1839 0.162 Uiso 0.49(3) 1 calc R U P A 2
H18H H 1.5777 -0.7572 -0.1359 0.162 Uiso 0.49(3) 1 calc R U P A 2
H18I H 1.5947 -0.7123 -0.1949 0.162 Uiso 0.49(3) 1 calc R U P A 2
C19 C 1.293(2) -0.7464(14) -0.1472(10) 0.099(6) Uani 0.51(3) 1 d . U P A 1
H19D H 1.3089 -0.7951 -0.1607 0.148 Uiso 0.51(3) 1 calc R U P A 1
H19E H 1.2233 -0.7111 -0.1624 0.148 Uiso 0.51(3) 1 calc R U P A 1
H19F H 1.2707 -0.7549 -0.1087 0.148 Uiso 0.51(3) 1 calc R U P A 1
C19D C 1.329(3) -0.7717(16) -0.1288(12) 0.142(10) Uani 0.49(3) 1 d . U P A 2
H19G H 1.3284 -0.8109 -0.1500 0.213 Uiso 0.49(3) 1 calc R U P A 2
H19H H 1.2417 -0.7449 -0.1185 0.213 Uiso 0.49(3) 1 calc R U P A 2
H19I H 1.3652 -0.7959 -0.0971 0.213 Uiso 0.49(3) 1 calc R U P A 2
C20 C 1.454(3) -0.7017(9) -0.2206(6) 0.100(6) Uani 0.51(3) 1 d . U P A 1
H20D H 1.5326 -0.6820 -0.2283 0.149 Uiso 0.51(3) 1 calc R U P A 1
H20E H 1.3895 -0.6653 -0.2381 0.149 Uiso 0.51(3) 1 calc R U P A 1
H20F H 1.4697 -0.7508 -0.2337 0.149 Uiso 0.51(3) 1 calc R U P A 1
C20D C 1.366(3) -0.6946(10) -0.2181(7) 0.109(6) Uani 0.49(3) 1 d . U P A 2
H20G H 1.4162 -0.6604 -0.2421 0.164 Uiso 0.49(3) 1 calc R U P A 2
H20H H 1.2764 -0.6698 -0.2142 0.164 Uiso 0.49(3) 1 calc R U P A 2
H20I H 1.3776 -0.7422 -0.2326 0.164 Uiso 0.49(3) 1 calc R U P A 2
C21 C 1.2780(3) -0.22493(19) -0.15376(15) 0.0395(9) Uani 1 1 d . U . . .
C22 C 1.2569(3) -0.15130(19) -0.18058(15) 0.0436(10) Uani 1 1 d . U . . .
H22 H 1.2792 -0.1423 -0.2179 0.052 Uiso 1 1 calc R U . . .
C23 C 1.2025(4) -0.09027(19) -0.15256(16) 0.0473(10) Uani 1 1 d . U . . .
C24 C 1.1723(4) -0.1061(2) -0.09814(16) 0.0527(11) Uani 1 1 d . U . . .
H24 H 1.1348 -0.0643 -0.0794 0.063 Uiso 1 1 calc R U . . .
C25 C 1.1930(4) -0.1791(2) -0.06883(16) 0.0502(10) Uani 1 1 d . U . . .
C26 C 1.2498(3) -0.23677(19) -0.09907(16) 0.0437(10) Uani 1 1 d . U . . .
C27 C 1.1824(4) -0.0087(2) -0.18232(16) 0.0535(11) Uani 1 1 d . U . . .
C28 C 1.0871(4) -0.0003(2) -0.21905(18) 0.0792(14) Uani 1 1 d . U . . .
H28G H 1.1162 -0.0394 -0.2425 0.119 Uiso 1 1 calc R U . . .
H28H H 1.0788 0.0505 -0.2402 0.119 Uiso 1 1 calc R U . . .
H28I H 1.0049 -0.0067 -0.1980 0.119 Uiso 1 1 calc R U . . .
C29 C 1.1337(6) 0.0512(2) -0.14550(19) 0.106(2) Uani 1 1 d . U . . .
H29G H 1.0528 0.0427 -0.1243 0.160 Uiso 1 1 calc R U . . .
H29H H 1.1220 0.1022 -0.1664 0.160 Uiso 1 1 calc R U . . .
H29I H 1.1951 0.0472 -0.1221 0.160 Uiso 1 1 calc R U . . .
C30 C 1.3070(4) 0.0074(2) -0.2148(2) 0.0862(15) Uani 1 1 d . U . . .
H30G H 1.3689 0.0014 -0.1913 0.129 Uiso 1 1 calc R U . . .
H30H H 1.2938 0.0597 -0.2337 0.129 Uiso 1 1 calc R U . . .
H30I H 1.3385 -0.0286 -0.2404 0.129 Uiso 1 1 calc R U . . .
C31 C 1.1604(4) -0.1951(2) -0.00873(17) 0.0623(12) Uani 1 1 d . U . . .
C32 C 1.2835(5) -0.2264(3) 0.01438(17) 0.0836(15) Uani 1 1 d . U . . .
H32D H 1.3237 -0.2760 0.0030 0.125 Uiso 1 1 calc R U . . .
H32E H 1.2641 -0.2326 0.0530 0.125 Uiso 1 1 calc R U . . .
H32F H 1.3411 -0.1905 0.0017 0.125 Uiso 1 1 calc R U . . .
C33 C 1.0915(5) -0.1221(2) 0.01469(17) 0.0975(18) Uani 1 1 d . U . . .
H33D H 1.1466 -0.0846 0.0062 0.146 Uiso 1 1 calc R U . . .
H33E H 1.0700 -0.1345 0.0531 0.146 Uiso 1 1 calc R U . . .
H33F H 1.0140 -0.1007 -0.0004 0.146 Uiso 1 1 calc R U . . .
C34 C 1.0729(4) -0.2528(2) 0.00712(16) 0.0742(13) Uani 1 1 d . U . . .
H34D H 0.9962 -0.2327 -0.0087 0.111 Uiso 1 1 calc R U . . .
H34E H 1.0501 -0.2615 0.0457 0.111 Uiso 1 1 calc R U . . .
H34F H 1.1164 -0.3010 -0.0055 0.111 Uiso 1 1 calc R U . . .
P1A P 1.02168(9) 0.19370(5) 0.28967(4) 0.0416(3) Uani 1 1 d . U . . .
H1A H 0.904(2) 0.1728(14) 0.3042(10) 0.032(8) Uiso 1 1 d . . . . .
O1A O 1.1154(2) 0.10906(12) 0.29434(9) 0.0454(7) Uani 1 1 d . U . . .
O2A O 1.0461(2) 0.19546(12) 0.35023(9) 0.0416(3) Uani 1 1 d . U . . .
N1A N 1.0530(3) 0.19928(15) 0.22194(11) 0.0405(8) Uani 1 1 d . U . . .
N2A N 0.9899(2) 0.29202(14) 0.27939(12) 0.0358(7) Uani 1 1 d . U . . .
C1A C 1.0133(3) 0.27124(18) 0.19386(15) 0.0354(9) Uani 1 1 d . U . . .
C2A C 1.0011(3) 0.2906(2) 0.14111(16) 0.0469(10) Uani 1 1 d . U . . .
H2A H 1.0221 0.2527 0.1185 0.056 Uiso 1 1 calc R U . . .
C3A C 0.9573(3) 0.3672(2) 0.12171(16) 0.0484(10) Uani 1 1 d . U . . .
H3A H 0.9493 0.3816 0.0855 0.058 Uiso 1 1 calc R U . . .
C4A C 0.9258(3) 0.4215(2) 0.15474(17) 0.0496(11) Uani 1 1 d . U . . .
H4A H 0.8966 0.4733 0.1409 0.060 Uiso 1 1 calc R U . . .
C5A C 0.9356(3) 0.40236(19) 0.20793(16) 0.0449(10) Uani 1 1 d . U . . .
H5A H 0.9143 0.4406 0.2304 0.054 Uiso 1 1 calc R U . . .
C6A C 0.9771(3) 0.32630(19) 0.22777(15) 0.0364(9) Uani 1 1 d . U . . .
C7A C 1.1343(3) 0.13488(19) 0.20368(15) 0.0415(10) Uani 1 1 d . U . . .
C8A C 1.1670(3) 0.08250(19) 0.24698(15) 0.0424(10) Uani 1 1 d . U . . .
C9A C 1.2491(3) 0.01272(19) 0.24218(16) 0.0453(10) Uani 1 1 d . U . . .
C10A C 1.2977(4) 0.0006(2) 0.19049(17) 0.0552(11) Uani 1 1 d . U . . .
H10A H 1.3535 -0.0465 0.1851 0.066 Uiso 1 1 calc R U . . .
C11A C 1.2704(4) 0.0527(2) 0.14595(17) 0.0548(11) Uani 1 1 d . U . . .
C12A C 1.1856(3) 0.1214(2) 0.15300(16) 0.0504(11) Uani 1 1 d . U . . .
H12A H 1.1640 0.1579 0.1235 0.061 Uiso 1 1 calc R U . . .
C13A C 1.2789(4) -0.04525(19) 0.29111(16) 0.0508(11) Uani 1 1 d . U . . .
C14A C 1.1570(4) -0.0676(2) 0.32326(18) 0.0744(14) Uani 1 1 d . U . . .
H14A H 1.1005 -0.0224 0.3361 0.112 Uiso 1 1 calc R U . . .
H14B H 1.1772 -0.1064 0.3534 0.112 Uiso 1 1 calc R U . . .
H14C H 1.1152 -0.0881 0.3008 0.112 Uiso 1 1 calc R U . . .
C15A C 1.3443(4) -0.0116(2) 0.32491(17) 0.0681(13) Uani 1 1 d . U . . .
H15A H 1.4224 0.0019 0.3040 0.102 Uiso 1 1 calc R U . . .
H15B H 1.3643 -0.0494 0.3556 0.102 Uiso 1 1 calc R U . . .
H15C H 1.2881 0.0342 0.3369 0.102 Uiso 1 1 calc R U . . .
C16A C 1.3682(4) -0.1187(2) 0.27536(18) 0.0776(15) Uani 1 1 d . U . . .
H16A H 1.3278 -0.1425 0.2543 0.116 Uiso 1 1 calc R U . . .
H16B H 1.3867 -0.1542 0.3073 0.116 Uiso 1 1 calc R U . . .
H16C H 1.4471 -0.1061 0.2544 0.116 Uiso 1 1 calc R U . . .
C17A C 1.3345(5) 0.0379(3) 0.09014(19) 0.0755(14) Uani 1 1 d . U . . .
C18A C 1.3038(14) 0.1015(7) 0.0475(4) 0.123(6) Uani 0.568(12) 1 d . U P B 1
H18A H 1.2129 0.1119 0.0467 0.185 Uiso 0.568(12) 1 calc R U P B 1
H18B H 1.3505 0.0875 0.0135 0.185 Uiso 0.568(12) 1 calc R U P B 1
H18C H 1.3276 0.1473 0.0541 0.185 Uiso 0.568(12) 1 calc R U P B 1
C19A C 1.2954(13) -0.0330(7) 0.0795(5) 0.116(5) Uani 0.568(12) 1 d . U P B 1
H19A H 1.3093 -0.0745 0.1088 0.175 Uiso 0.568(12) 1 calc R U P B 1
H19B H 1.3461 -0.0491 0.0466 0.175 Uiso 0.568(12) 1 calc R U P B 1
H19C H 1.2057 -0.0207 0.0761 0.175 Uiso 0.568(12) 1 calc R U P B 1
C20A C 1.4787(9) 0.0153(8) 0.0887(4) 0.104(5) Uani 0.568(12) 1 d . U P B 1
H20A H 1.5107 0.0592 0.0935 0.156 Uiso 0.568(12) 1 calc R U P B 1
H20B H 1.5193 -0.0008 0.0545 0.156 Uiso 0.568(12) 1 calc R U P B 1
H20C H 1.4976 -0.0270 0.1171 0.156 Uiso 0.568(12) 1 calc R U P B 1
C21A C 0.9671(3) 0.32344(18) 0.32643(14) 0.0359(9) Uani 1 1 d . U . . .
C22A C 0.9219(3) 0.39776(19) 0.33644(15) 0.0425(10) Uani 1 1 d . U . . .
H22A H 0.9025 0.4378 0.3085 0.051 Uiso 1 1 calc R U . . .
C23A C 0.9052(3) 0.4132(2) 0.38777(17) 0.0476(10) Uani 1 1 d . U . . .
C24A C 0.9343(3) 0.3529(2) 0.42802(15) 0.0464(10) Uani 1 1 d . U . . .
H24A H 0.9202 0.3637 0.4632 0.056 Uiso 1 1 calc R U . . .
C25A C 0.9832(3) 0.2772(2) 0.41910(15) 0.0424(9) Uani 1 1 d . U . . .
C26A C 0.9978(3) 0.26607(18) 0.36729(15) 0.0380(9) Uani 1 1 d . U . . .
C27A C 0.8506(4) 0.4940(2) 0.40065(17) 0.0559(11) Uani 1 1 d . U . . .
C28A C 0.8209(18) 0.5516(5) 0.3523(4) 0.102(5) Uani 0.637(18) 1 d . U P C 1
H28A H 0.7657 0.5336 0.3343 0.154 Uiso 0.637(18) 1 calc R U P C 1
H28B H 0.8997 0.5574 0.3281 0.154 Uiso 0.637(18) 1 calc R U P C 1
H28C H 0.7783 0.6011 0.3633 0.154 Uiso 0.637(18) 1 calc R U P C 1
C28D C 0.918(2) 0.5515(8) 0.3546(6) 0.067(5) Uani 0.363(18) 1 d . U P C 2
H28D H 0.8944 0.5495 0.3208 0.101 Uiso 0.363(18) 1 calc R U P C 2
H28E H 1.0101 0.5362 0.3522 0.101 Uiso 0.363(18) 1 calc R U P C 2
H28F H 0.8909 0.6037 0.3630 0.101 Uiso 0.363(18) 1 calc R U P C 2
C29A C 0.9335(14) 0.5142(9) 0.4310(7) 0.112(6) Uani 0.637(18) 1 d . U P C 1
H29A H 0.8980 0.5654 0.4404 0.168 Uiso 0.637(18) 1 calc R U P C 1
H29B H 1.0175 0.5136 0.4096 0.168 Uiso 0.637(18) 1 calc R U P C 1
H29C H 0.9403 0.4772 0.4632 0.168 Uiso 0.637(18) 1 calc R U P C 1
C29D C 0.896(3) 0.5139(14) 0.4500(8) 0.075(6) Uani 0.363(18) 1 d . U P C 2
H29D H 0.8762 0.5693 0.4495 0.112 Uiso 0.363(18) 1 calc R U P C 2
H29E H 0.9871 0.4952 0.4479 0.112 Uiso 0.363(18) 1 calc R U P C 2
H29F H 0.8518 0.4893 0.4828 0.112 Uiso 0.363(18) 1 calc R U P C 2
C30A C 0.7156(8) 0.4933(6) 0.4375(5) 0.057(3) Uani 0.637(18) 1 d . U P C 1
H30A H 0.6774 0.5449 0.4456 0.086 Uiso 0.637(18) 1 calc R U P C 1
H30B H 0.7266 0.4584 0.4705 0.086 Uiso 0.637(18) 1 calc R U P C 1
H30C H 0.6603 0.4760 0.4191 0.086 Uiso 0.637(18) 1 calc R U P C 1
C30D C 0.7194(15) 0.5118(13) 0.4015(14) 0.100(8) Uani 0.363(18) 1 d . U P C 2
H30D H 0.6798 0.4741 0.4272 0.150 Uiso 0.363(18) 1 calc R U P C 2
H30E H 0.7014 0.5109 0.3663 0.150 Uiso 0.363(18) 1 calc R U P C 2
H30F H 0.6854 0.5628 0.4114 0.150 Uiso 0.363(18) 1 calc R U P C 2
C31A C 1.0186(3) 0.2121(2) 0.46325(15) 0.0478(10) Uani 1 1 d . U . . .
C32A C 0.9491(4) 0.1478(2) 0.46495(16) 0.0650(12) Uani 1 1 d . U . . .
H32A H 0.8583 0.1686 0.4673 0.098 Uiso 1 1 calc R U . . .
H32B H 0.9644 0.1093 0.4959 0.098 Uiso 1 1 calc R U . . .
H32C H 0.9800 0.1241 0.4328 0.098 Uiso 1 1 calc R U . . .
C33A C 0.9862(4) 0.2386(2) 0.51755(16) 0.0757(14) Uani 1 1 d . U . . .
H33A H 1.0293 0.2804 0.5170 0.113 Uiso 1 1 calc R U . . .
H33B H 1.0137 0.1959 0.5444 0.113 Uiso 1 1 calc R U . . .
H33C H 0.8946 0.2565 0.5260 0.113 Uiso 1 1 calc R U . . .
C34A C 1.1620(3) 0.1821(2) 0.45189(17) 0.0699(13) Uani 1 1 d . U . . .
H34A H 1.1847 0.1646 0.4173 0.105 Uiso 1 1 calc R U . . .
H34B H 1.1863 0.1395 0.4793 0.105 Uiso 1 1 calc R U . . .
H34C H 1.2063 0.2232 0.4518 0.105 Uiso 1 1 calc R U . . .
C35 C 1.408(2) -0.0420(9) 0.0872(6) 0.132(8) Uani 0.432(12) 1 d . U P B 2
H35A H 1.4751 -0.0529 0.1086 0.198 Uiso 0.432(12) 1 calc R U P B 2
H35B H 1.4451 -0.0472 0.0504 0.198 Uiso 0.432(12) 1 calc R U P B 2
H35C H 1.3511 -0.0782 0.1006 0.198 Uiso 0.432(12) 1 calc R U P B 2
C36 C 1.4214(15) 0.0983(10) 0.0681(6) 0.117(7) Uani 0.432(12) 1 d . U P B 2
H36A H 1.3727 0.1495 0.0730 0.175 Uiso 0.432(12) 1 calc R U P B 2
H36B H 1.4523 0.0966 0.0303 0.175 Uiso 0.432(12) 1 calc R U P B 2
H36C H 1.4933 0.0865 0.0871 0.175 Uiso 0.432(12) 1 calc R U P B 2
C37 C 1.2280(16) 0.0544(10) 0.0549(6) 0.109(6) Uani 0.432(12) 1 d . U P B 2
H37A H 1.1613 0.0263 0.0724 0.164 Uiso 0.432(12) 1 calc R U P B 2
H37B H 1.2641 0.0380 0.0205 0.164 Uiso 0.432(12) 1 calc R U P B 2
H37C H 1.1922 0.1093 0.0499 0.164 Uiso 0.432(12) 1 calc R U P B 2
P1B P 1.69362(9) -0.34977(5) -0.35671(4) 0.0380(3) Uani 1 1 d . U . . .
H1B H 1.815(2) -0.3470(13) -0.3812(10) 0.027(7) Uiso 1 1 d . . . . .
O1B O 1.6219(2) -0.32574(11) -0.40977(9) 0.0415(6) Uani 1 1 d . U . . .
O2B O 1.6844(2) -0.43880(11) -0.35966(9) 0.0402(6) Uani 1 1 d . U . . .
N1B N 1.6257(2) -0.26022(14) -0.33973(12) 0.0372(7) Uani 1 1 d . U . . .
N2B N 1.7179(2) -0.37762(14) -0.29174(11) 0.0362(7) Uani 1 1 d . U . . .
C1B C 1.6314(3) -0.25124(18) -0.28787(15) 0.0355(9) Uani 1 1 d . U . . .
C2B C 1.5925(3) -0.18696(19) -0.26362(16) 0.0432(10) Uani 1 1 d . U . . .
H2B H 1.5579 -0.1396 -0.2828 0.052 Uiso 1 1 calc R U . . .
C3B C 1.6039(3) -0.1914(2) -0.21097(16) 0.0476(10) Uani 1 1 d . U . . .
H3B H 1.5776 -0.1470 -0.1941 0.057 Uiso 1 1 calc R U . . .
C4B C 1.6532(3) -0.2599(2) -0.18338(15) 0.0466(10) Uani 1 1 d . U . . .
H4B H 1.6586 -0.2626 -0.1472 0.056 Uiso 1 1 calc R U . . .
C5B C 1.6951(3) -0.3252(2) -0.20705(15) 0.0433(10) Uani 1 1 d . U . . .
H5B H 1.7306 -0.3721 -0.1878 0.052 Uiso 1 1 calc R U . . .
C6B C 1.6842(3) -0.32034(18) -0.25927(15) 0.0354(9) Uani 1 1 d . U . . .
C7B C 1.5520(3) -0.21300(18) -0.37575(14) 0.0369(9) Uani 1 1 d . U . . .
C8B C 1.5530(3) -0.25200(18) -0.41639(15) 0.0367(9) Uani 1 1 d . U . . .
C9B C 1.4892(3) -0.22117(19) -0.45870(14) 0.0384(9) Uani 1 1 d . U . . .
C10B C 1.4174(3) -0.14696(19) -0.45602(15) 0.0419(10) Uani 1 1 d . U . . .
H10B H 1.3719 -0.1230 -0.4840 0.050 Uiso 1 1 calc R U . . .
C11B C 1.4094(3) -0.10689(18) -0.41463(15) 0.0387(9) Uani 1 1 d . U . . .
C12B C 1.4799(3) -0.14027(18) -0.37412(14) 0.0400(9) Uani 1 1 d . U . . .
H12B H 1.4781 -0.1133 -0.3460 0.048 Uiso 1 1 calc R U . . .
C13B C 1.4985(3) -0.2644(2) -0.50436(15) 0.0446(10) Uani 1 1 d . U . . .
C14B C 1.6370(4) -0.2869(2) -0.52933(15) 0.0592(12) Uani 1 1 d . U . . .
H14G H 1.6737 -0.2411 -0.5407 0.089 Uiso 1 1 calc R U . . .
H14H H 1.6422 -0.3122 -0.5600 0.089 Uiso 1 1 calc R U . . .
H14I H 1.6837 -0.3219 -0.5033 0.089 Uiso 1 1 calc R U . . .
C15B C 1.4413(4) -0.3362(2) -0.48366(16) 0.0629(12) Uani 1 1 d . U . . .
H15G H 1.4875 -0.3687 -0.4565 0.094 Uiso 1 1 calc R U . . .
H15H H 1.4479 -0.3645 -0.5129 0.094 Uiso 1 1 calc R U . . .
H15I H 1.3523 -0.3211 -0.4684 0.094 Uiso 1 1 calc R U . . .
C16B C 1.4266(4) -0.2159(2) -0.54819(15) 0.0597(12) Uani 1 1 d . U . . .
H16G H 1.3365 -0.2026 -0.5338 0.090 Uiso 1 1 calc R U . . .
H16H H 1.4376 -0.2453 -0.5773 0.090 Uiso 1 1 calc R U . . .
H16I H 1.4599 -0.1691 -0.5613 0.090 Uiso 1 1 calc R U . . .
C17B C 1.3246(3) -0.02761(19) -0.41161(15) 0.0464(10) Uani 1 1 d . U . . .
C18B C 1.2241(8) -0.0356(5) -0.3636(3) 0.082(4) Uani 0.734(14) 1 d . U P D 1
H18J H 1.1661 0.0136 -0.3610 0.123 Uiso 0.734(14) 1 calc R U P D 1
H18K H 1.2639 -0.0518 -0.3319 0.123 Uiso 0.734(14) 1 calc R U P D 1
H18L H 1.1772 -0.0739 -0.3668 0.123 Uiso 0.734(14) 1 calc R U P D 1
C18E C 1.301(3) 0.0015(13) -0.3556(8) 0.081(9) Uani 0.266(14) 1 d . U P D 2
H18M H 1.2191 0.0370 -0.3511 0.122 Uiso 0.266(14) 1 calc R U P D 2
H18N H 1.3682 0.0276 -0.3540 0.122 Uiso 0.266(14) 1 calc R U P D 2
H18O H 1.2999 -0.0423 -0.3274 0.122 Uiso 0.266(14) 1 calc R U P D 2
C19B C 1.2533(10) -0.0009(5) -0.4597(4) 0.084(3) Uani 0.734(14) 1 d . U P D 1
H19J H 1.2031 -0.0384 -0.4611 0.126 Uiso 0.734(14) 1 calc R U P D 1
H19K H 1.3147 0.0038 -0.4924 0.126 Uiso 0.734(14) 1 calc R U P D 1
H19L H 1.1973 0.0488 -0.4560 0.126 Uiso 0.734(14) 1 calc R U P D 1
C19E C 1.196(2) -0.0176(11) -0.4253(12) 0.066(7) Uani 0.266(14) 1 d . U P D 2
H19M H 1.1462 0.0325 -0.4181 0.100 Uiso 0.266(14) 1 calc R U P D 2
H19N H 1.1535 -0.0578 -0.4040 0.100 Uiso 0.266(14) 1 calc R U P D 2
H19O H 1.2032 -0.0210 -0.4629 0.100 Uiso 0.266(14) 1 calc R U P D 2
C20B C 1.3996(8) 0.0282(4) -0.4090(5) 0.093(4) Uani 0.734(14) 1 d . U P D 1
H20J H 1.4692 0.0275 -0.4390 0.139 Uiso 0.734(14) 1 calc R U P D 1
H20K H 1.4338 0.0151 -0.3759 0.139 Uiso 0.734(14) 1 calc R U P D 1
H20L H 1.3458 0.0793 -0.4105 0.139 Uiso 0.734(14) 1 calc R U P D 1
C20E C 1.395(2) 0.0335(11) -0.4512(13) 0.096(10) Uani 0.266(14) 1 d . U P D 2
H20M H 1.4101 0.0212 -0.4872 0.144 Uiso 0.266(14) 1 calc R U P D 2
H20N H 1.4766 0.0320 -0.4406 0.144 Uiso 0.266(14) 1 calc R U P D 2
H20O H 1.3430 0.0847 -0.4501 0.144 Uiso 0.266(14) 1 calc R U P D 2
C21B C 1.7463(3) -0.45704(19) -0.27804(15) 0.0393(9) Uani 1 1 d . U . . .
C22B C 1.7895(3) -0.50114(19) -0.23364(15) 0.0499(11) Uani 1 1 d . U . . .
H22B H 1.8049 -0.4776 -0.2066 0.060 Uiso 1 1 calc R U . . .
C23B C 1.8101(4) -0.5801(2) -0.22910(16) 0.0498(11) Uani 1 1 d . U . . .
C24B C 1.7836(3) -0.6124(2) -0.26868(16) 0.0473(10) Uani 1 1 d . U . . .
H24B H 1.7968 -0.6665 -0.2648 0.057 Uiso 1 1 calc R U . . .
C25B C 1.7383(3) -0.56967(19) -0.31437(15) 0.0385(9) Uani 1 1 d . U . . .
C26B C 1.7254(3) -0.49134(19) -0.31762(15) 0.0378(9) Uani 1 1 d . U . . .
C27B C 1.8572(5) -0.6273(2) -0.17913(18) 0.0654(13) Uani 1 1 d . U . . .
C28B C 1.9784(5) -0.6049(3) -0.1731(2) 0.119(2) Uani 1 1 d . U . . .
H28J H 2.0434 -0.6160 -0.2037 0.179 Uiso 1 1 calc R U . . .
H28K H 2.0078 -0.6342 -0.1409 0.179 Uiso 1 1 calc R U . . .
H28L H 1.9619 -0.5502 -0.1709 0.179 Uiso 1 1 calc R U . . .
C29B C 1.7559(5) -0.6103(2) -0.13097(18) 0.0986(18) Uani 1 1 d . U . . .
H29J H 1.7332 -0.5550 -0.1305 0.148 Uiso 1 1 calc R U . . .
H29K H 1.7889 -0.6357 -0.0986 0.148 Uiso 1 1 calc R U . . .
H29L H 1.6808 -0.6293 -0.1330 0.148 Uiso 1 1 calc R U . . .
C30B C 1.8849(5) -0.7132(2) -0.18067(17) 0.0843(16) Uani 1 1 d . U . . .
H30J H 1.8071 -0.7291 -0.1829 0.126 Uiso 1 1 calc R U . . .
H30K H 1.9169 -0.7405 -0.1485 0.126 Uiso 1 1 calc R U . . .
H30L H 1.9485 -0.7250 -0.2116 0.126 Uiso 1 1 calc R U . . .
C31B C 1.7050(3) -0.60655(18) -0.35662(15) 0.0426(9) Uani 1 1 d . U . . .
C32B C 1.7844(4) -0.5866(2) -0.41071(16) 0.0648(12) Uani 1 1 d . U . . .
H32G H 1.7700 -0.5310 -0.4207 0.097 Uiso 1 1 calc R U . . .
H32H H 1.7598 -0.6096 -0.4372 0.097 Uiso 1 1 calc R U . . .
H32I H 1.8741 -0.6064 -0.4088 0.097 Uiso 1 1 calc R U . . .
C33B C 1.7280(4) -0.69395(19) -0.34363(16) 0.0632(12) Uani 1 1 d . U . . .
H33G H 1.8174 -0.7140 -0.3412 0.095 Uiso 1 1 calc R U . . .
H33H H 1.7053 -0.7150 -0.3716 0.095 Uiso 1 1 calc R U . . .
H33I H 1.6760 -0.7087 -0.3098 0.095 Uiso 1 1 calc R U . . .
C34B C 1.5648(3) -0.5779(2) -0.36091(16) 0.0616(12) Uani 1 1 d . U . . .
H34G H 1.5130 -0.5935 -0.3272 0.092 Uiso 1 1 calc R U . . .
H34H H 1.5445 -0.5999 -0.3890 0.092 Uiso 1 1 calc R U . . .
H34I H 1.5473 -0.5221 -0.3693 0.092 Uiso 1 1 calc R U . . .


_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 O1 1.657(2) . ?
P1 O2 1.669(2) . ?
P1 N2 1.721(3) . ?
P1 N1 1.728(3) . ?
P1 H1 1.38(3) . ?
O1 C8 1.391(4) . ?
O2 C26 1.392(4) . ?
N1 C1 1.402(4) . ?
N1 C7 1.406(4) . ?
N2 C6 1.397(4) . ?
N2 C21 1.399(4) . ?
C1 C2 1.378(5) . ?
C1 C6 1.403(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.380(5) . ?
C7 C12 1.384(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.393(5) . ?
C9 C13 1.521(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 C17 1.529(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.531(5) . ?
C13 C16 1.536(5) . ?
C13 C14 1.537(5) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 C20 1.489(14) . ?
C17 C18D 1.497(14) . ?
C17 C19 1.50(2) . ?
C17 C20D 1.575(17) . ?
C17 C18 1.578(13) . ?
C17 C19D 1.58(2) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18D H18G 0.9800 . ?
C18D H18H 0.9800 . ?
C18D H18I 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19D H19G 0.9800 . ?
C19D H19H 0.9800 . ?
C19D H19I 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20D H20G 0.9800 . ?
C20D H20H 0.9800 . ?
C20D H20I 0.9800 . ?
C21 C22 1.383(4) . ?
C21 C26 1.386(5) . ?
C22 C23 1.396(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 C27 1.531(5) . ?
C24 C25 1.398(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 C31 1.527(5) . ?
C27 C29 1.521(5) . ?
C27 C30 1.522(5) . ?
C27 C28 1.523(5) . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?
C29 H29G 0.9800 . ?
C29 H29H 0.9800 . ?
C29 H29I 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C31 C34 1.529(6) . ?
C31 C33 1.539(5) . ?
C31 C32 1.542(6) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
P1A O1A 1.645(2) . ?
P1A O2A 1.663(2) . ?
P1A N2A 1.722(3) . ?
P1A N1A 1.722(3) . ?
P1A H1A 1.39(3) . ?
O1A C8A 1.379(4) . ?
O2A C26A 1.391(4) . ?
N1A C1A 1.397(4) . ?
N1A C7A 1.400(4) . ?
N2A C6A 1.396(4) . ?
N2A C21A 1.404(4) . ?
C1A C2A 1.383(5) . ?
C1A C6A 1.397(5) . ?
C2A C3A 1.398(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(4) . ?
C5A H5A 0.9500 . ?
C7A C12A 1.375(5) . ?
C7A C8A 1.386(5) . ?
C8A C9A 1.391(4) . ?
C9A C10A 1.388(5) . ?
C9A C13A 1.537(5) . ?
C10A C11A 1.393(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.398(4) . ?
C11A C17A 1.531(5) . ?
C12A H12A 0.9500 . ?
C13A C15A 1.524(5) . ?
C13A C14A 1.532(5) . ?
C13A C16A 1.538(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.478(11) . ?
C17A C35 1.501(13) . ?
C17A C19A 1.536(11) . ?
C17A C20A 1.542(10) . ?
C17A C36 1.573(14) . ?
C17A C37 1.575(15) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C26A 1.382(4) . ?
C21A C22A 1.384(4) . ?
C22A C23A 1.389(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(5) . ?
C23A C27A 1.526(5) . ?
C24A C25A 1.403(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.377(5) . ?
C25A C31A 1.531(5) . ?
C27A C30D 1.405(17) . ?
C27A C29A 1.464(15) . ?
C27A C28A 1.523(10) . ?
C27A C29D 1.60(2) . ?
C27A C30A 1.605(10) . ?
C27A C28D 1.620(16) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28D H28D 0.9800 . ?
C28D H28E 0.9800 . ?
C28D H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29D H29D 0.9800 . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30D H30D 0.9800 . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C31A C32A 1.526(5) . ?
C31A C33A 1.531(5) . ?
C31A C34A 1.536(5) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
P1B O2B 1.661(2) . ?
P1B O1B 1.670(2) . ?
P1B N1B 1.729(3) . ?
P1B N2B 1.734(3) . ?
P1B H1B 1.37(3) . ?
O1B C8B 1.381(3) . ?
O2B C26B 1.391(4) . ?
N1B C7B 1.402(4) . ?
N1B C1B 1.409(4) . ?
N2B C21B 1.399(4) . ?
N2B C6B 1.402(4) . ?
C1B C2B 1.374(4) . ?
C1B C6B 1.402(4) . ?
C2B C3B 1.391(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.371(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.378(5) . ?
C5B H5B 0.9500 . ?
C7B C8B 1.378(5) . ?
C7B C12B 1.383(4) . ?
C8B C9B 1.389(5) . ?
C9B C10B 1.407(4) . ?
C9B C13B 1.520(5) . ?
C10B C11B 1.390(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.402(4) . ?
C11B C17B 1.535(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.530(5) . ?
C13B C15B 1.539(5) . ?
C13B C16B 1.543(5) . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C16B H16G 0.9800 . ?
C16B H16H 0.9800 . ?
C16B H16I 0.9800 . ?
C17B C20B 1.463(8) . ?
C17B C19E 1.495(18) . ?
C17B C18B 1.507(7) . ?
C17B C19B 1.557(8) . ?
C17B C18E 1.599(19) . ?
C17B C20E 1.60(2) . ?
C18B H18J 0.9800 . ?
C18B H18K 0.9800 . ?
C18B H18L 0.9800 . ?
C18E H18M 0.9800 . ?
C18E H18N 0.9800 . ?
C18E H18O 0.9800 . ?
C19B H19J 0.9800 . ?
C19B H19K 0.9800 . ?
C19B H19L 0.9800 . ?
C19E H19M 0.9800 . ?
C19E H19N 0.9800 . ?
C19E H19O 0.9800 . ?
C20B H20J 0.9800 . ?
C20B H20K 0.9800 . ?
C20B H20L 0.9800 . ?
C20E H20M 0.9800 . ?
C20E H20N 0.9800 . ?
C20E H20O 0.9800 . ?
C21B C26B 1.382(5) . ?
C21B C22B 1.383(5) . ?
C22B C23B 1.387(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.385(5) . ?
C23B C27B 1.537(5) . ?
C24B C25B 1.412(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.387(4) . ?
C25B C31B 1.532(5) . ?
C27B C28B 1.525(6) . ?
C27B C30B 1.528(5) . ?
C27B C29B 1.534(6) . ?
C28B H28J 0.9800 . ?
C28B H28K 0.9800 . ?
C28B H28L 0.9800 . ?
C29B H29J 0.9800 . ?
C29B H29K 0.9800 . ?
C29B H29L 0.9800 . ?
C30B H30J 0.9800 . ?
C30B H30K 0.9800 . ?
C30B H30L 0.9800 . ?
C31B C34B 1.533(5) . ?
C31B C33B 1.534(4) . ?
C31B C32B 1.535(5) . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C33B H33G 0.9800 . ?
C33B H33H 0.9800 . ?
C33B H33I 0.9800 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?

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
O1 P1 O2 84.84(12) . . ?
O1 P1 N2 154.56(14) . . ?
O2 P1 N2 89.18(13) . . ?
O1 P1 N1 89.22(14) . . ?
O2 P1 N1 158.06(14) . . ?
N2 P1 N1 87.17(14) . . ?
O1 P1 H1 99.1(11) . . ?
O2 P1 H1 97.1(11) . . ?
N2 P1 H1 106.2(11) . . ?
N1 P1 H1 104.7(11) . . ?
C8 O1 P1 115.1(2) . . ?
C26 O2 P1 113.7(2) . . ?
C1 N1 C7 127.4(3) . . ?
C1 N1 P1 115.9(2) . . ?
C7 N1 P1 113.6(3) . . ?
C6 N2 C21 129.4(3) . . ?
C6 N2 P1 116.1(2) . . ?
C21 N2 P1 113.8(2) . . ?
C2 C1 N1 129.6(3) . . ?
C2 C1 C6 120.1(3) . . ?
N1 C1 C6 110.2(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 N2 129.1(3) . . ?
C5 C6 C1 120.3(3) . . ?
N2 C6 C1 110.5(3) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 N1 109.6(3) . . ?
C12 C7 N1 130.9(4) . . ?
C7 C8 O1 112.2(3) . . ?
C7 C8 C9 124.5(4) . . ?
O1 C8 C9 123.2(4) . . ?
C8 C9 C10 113.6(4) . . ?
C8 C9 C13 123.3(4) . . ?
C10 C9 C13 123.1(3) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 C17 120.2(4) . . ?
C12 C11 C17 120.9(4) . . ?
C7 C12 C11 118.9(4) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C9 C13 C15 109.1(3) . . ?
C9 C13 C16 112.9(3) . . ?
C15 C13 C16 107.9(3) . . ?
C9 C13 C14 111.4(3) . . ?
C15 C13 C14 108.2(3) . . ?
C16 C13 C14 107.2(3) . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C13 C16 H16D 109.5 . . ?
C13 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C13 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C20 C17 C19 112.8(12) . . ?
C20 C17 C11 113.1(7) . . ?
C18D C17 C11 109.8(7) . . ?
C19 C17 C11 109.1(10) . . ?
C18D C17 C20D 108.4(8) . . ?
C11 C17 C20D 110.1(7) . . ?
C20 C17 C18 107.8(7) . . ?
C19 C17 C18 104.4(9) . . ?
C11 C17 C18 109.2(7) . . ?
C18D C17 C19D 111.3(10) . . ?
C11 C17 C19D 112.6(12) . . ?
C20D C17 C19D 104.6(13) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C18D H18G 109.5 . . ?
C17 C18D H18H 109.5 . . ?
H18G C18D H18H 109.5 . . ?
C17 C18D H18I 109.5 . . ?
H18G C18D H18I 109.5 . . ?
H18H C18D H18I 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17 C19D H19G 109.5 . . ?
C17 C19D H19H 109.5 . . ?
H19G C19D H19H 109.5 . . ?
C17 C19D H19I 109.5 . . ?
H19G C19D H19I 109.5 . . ?
H19H C19D H19I 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C17 C20D H20G 109.5 . . ?
C17 C20D H20H 109.5 . . ?
H20G C20D H20H 109.5 . . ?
C17 C20D H20I 109.5 . . ?
H20G C20D H20I 109.5 . . ?
H20H C20D H20I 109.5 . . ?
C22 C21 C26 119.4(3) . . ?
C22 C21 N2 131.6(3) . . ?
C26 C21 N2 108.9(3) . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C27 122.4(3) . . ?
C22 C23 C27 119.5(4) . . ?
C23 C24 C25 124.7(3) . . ?
C23 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C24 114.1(4) . . ?
C26 C25 C31 122.1(3) . . ?
C24 C25 C31 123.8(3) . . ?
C21 C26 C25 123.9(3) . . ?
C21 C26 O2 112.8(3) . . ?
C25 C26 O2 123.3(4) . . ?
C29 C27 C30 107.5(4) . . ?
C29 C27 C28 108.5(4) . . ?
C30 C27 C28 109.3(4) . . ?
C29 C27 C23 112.7(3) . . ?
C30 C27 C23 109.7(3) . . ?
C28 C27 C23 109.1(3) . . ?
C27 C28 H28G 109.5 . . ?
C27 C28 H28H 109.5 . . ?
H28G C28 H28H 109.5 . . ?
C27 C28 H28I 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C27 C29 H29G 109.5 . . ?
C27 C29 H29H 109.5 . . ?
H29G C29 H29H 109.5 . . ?
C27 C29 H29I 109.5 . . ?
H29G C29 H29I 109.5 . . ?
H29H C29 H29I 109.5 . . ?
C27 C30 H30G 109.5 . . ?
C27 C30 H30H 109.5 . . ?
H30G C30 H30H 109.5 . . ?
C27 C30 H30I 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C25 C31 C34 109.8(4) . . ?
C25 C31 C33 111.5(3) . . ?
C34 C31 C33 107.6(4) . . ?
C25 C31 C32 108.9(4) . . ?
C34 C31 C32 110.5(4) . . ?
C33 C31 C32 108.5(4) . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C33 H33D 109.5 . . ?
C31 C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
C31 C33 H33F 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C31 C34 H34D 109.5 . . ?
C31 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C31 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
O1A P1A O2A 85.49(11) . . ?
O1A P1A N2A 154.17(14) . . ?
O2A P1A N2A 89.14(13) . . ?
O1A P1A N1A 89.19(12) . . ?
O2A P1A N1A 158.23(14) . . ?
N2A P1A N1A 86.50(13) . . ?
O1A P1A H1A 100.4(10) . . ?
O2A P1A H1A 97.2(11) . . ?
N2A P1A H1A 105.4(10) . . ?
N1A P1A H1A 104.6(11) . . ?
C8A O1A P1A 115.3(2) . . ?
C26A O2A P1A 113.2(2) . . ?
C1A N1A C7A 129.2(3) . . ?
C1A N1A P1A 115.4(2) . . ?
C7A N1A P1A 114.2(2) . . ?
C6A N2A C21A 131.0(3) . . ?
C6A N2A P1A 115.7(2) . . ?
C21A N2A P1A 112.8(2) . . ?
C2A C1A C6A 120.8(3) . . ?
C2A C1A N1A 128.9(3) . . ?
C6A C1A N1A 110.3(3) . . ?
C1A C2A C3A 118.7(4) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A H2A 120.6 . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 121.3(3) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A C6A 118.8(3) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C5A C6A N2A 130.0(3) . . ?
C5A C6A C1A 120.0(3) . . ?
N2A C6A C1A 110.0(3) . . ?
C12A C7A C8A 121.2(3) . . ?
C12A C7A N1A 130.2(3) . . ?
C8A C7A N1A 108.5(3) . . ?
O1A C8A C7A 112.7(3) . . ?
O1A C8A C9A 124.4(3) . . ?
C7A C8A C9A 122.7(4) . . ?
C10A C9A C8A 114.5(3) . . ?
C10A C9A C13A 124.3(3) . . ?
C8A C9A C13A 121.2(3) . . ?
C9A C10A C11A 124.6(3) . . ?
C9A C10A H10A 117.7 . . ?
C11A C10A H10A 117.7 . . ?
C10A C11A C12A 118.6(4) . . ?
C10A C11A C17A 121.8(3) . . ?
C12A C11A C17A 119.6(4) . . ?
C7A C12A C11A 118.4(4) . . ?
C7A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
C15A C13A C14A 110.4(4) . . ?
C15A C13A C9A 110.1(3) . . ?
C14A C13A C9A 110.0(3) . . ?
C15A C13A C16A 107.5(3) . . ?
C14A C13A C16A 107.6(3) . . ?
C9A C13A C16A 111.2(3) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C11A 115.2(5) . . ?
C35 C17A C11A 114.2(7) . . ?
C18A C17A C19A 108.7(8) . . ?
C11A C17A C19A 107.7(6) . . ?
C18A C17A C20A 110.4(8) . . ?
C11A C17A C20A 109.1(5) . . ?
C19A C17A C20A 105.3(7) . . ?
C35 C17A C36 111.4(10) . . ?
C11A C17A C36 107.3(6) . . ?
C35 C17A C37 108.7(10) . . ?
C11A C17A C37 107.5(6) . . ?
C36 C17A C37 107.6(10) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C26A C21A C22A 119.7(3) . . ?
C26A C21A N2A 109.2(3) . . ?
C22A C21A N2A 131.1(3) . . ?
C21A C22A C23A 119.3(3) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C22A C23A C24A 118.8(3) . . ?
C22A C23A C27A 120.8(3) . . ?
C24A C23A C27A 120.3(4) . . ?
C23A C24A C25A 123.4(4) . . ?
C23A C24A H24A 118.3 . . ?
C25A C24A H24A 118.3 . . ?
C26A C25A C24A 114.7(3) . . ?
C26A C25A C31A 122.5(3) . . ?
C24A C25A C31A 122.9(4) . . ?
C25A C26A C21A 124.1(3) . . ?
C25A C26A O2A 123.5(3) . . ?
C21A C26A O2A 112.4(3) . . ?
C29A C27A C28A 114.8(8) . . ?
C30D C27A C23A 110.6(8) . . ?
C29A C27A C23A 108.7(7) . . ?
C28A C27A C23A 113.0(5) . . ?
C30D C27A C29D 114.9(13) . . ?
C23A C27A C29D 115.1(9) . . ?
C29A C27A C30A 107.9(7) . . ?
C28A C27A C30A 104.1(6) . . ?
C23A C27A C30A 107.9(5) . . ?
C30D C27A C28D 109.8(11) . . ?
C23A C27A C28D 106.9(6) . . ?
C29D C27A C28D 98.5(11) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C28D H28D 109.5 . . ?
C27A C28D H28E 109.5 . . ?
H28D C28D H28E 109.5 . . ?
C27A C28D H28F 109.5 . . ?
H28D C28D H28F 109.5 . . ?
H28E C28D H28F 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C29D H29D 109.5 . . ?
C27A C29D H29E 109.5 . . ?
H29D C29D H29E 109.5 . . ?
C27A C29D H29F 109.5 . . ?
H29D C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27A C30D H30D 109.5 . . ?
C27A C30D H30E 109.5 . . ?
H30D C30D H30E 109.5 . . ?
C27A C30D H30F 109.5 . . ?
H30D C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C32A C31A C33A 108.4(3) . . ?
C32A C31A C25A 110.2(3) . . ?
C33A C31A C25A 112.1(3) . . ?
C32A C31A C34A 109.7(3) . . ?
C33A C31A C34A 108.2(3) . . ?
C25A C31A C34A 108.2(3) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C17A C35 H35A 109.5 . . ?
C17A C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C17A C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17A C36 H36A 109.5 . . ?
C17A C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17A C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17A C37 H37A 109.5 . . ?
C17A C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C17A C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2B P1B O1B 85.66(12) . . ?
O2B P1B N1B 150.86(13) . . ?
O1B P1B N1B 88.49(12) . . ?
O2B P1B N2B 89.30(12) . . ?
O1B P1B N2B 161.03(14) . . ?
N1B P1B N2B 87.05(14) . . ?
O2B P1B H1B 102.1(10) . . ?
O1B P1B H1B 99.0(10) . . ?
N1B P1B H1B 107.0(10) . . ?
N2B P1B H1B 99.9(10) . . ?
C8B O1B P1B 115.3(2) . . ?
C26B O2B P1B 113.6(2) . . ?
C7B N1B C1B 129.1(3) . . ?
C7B N1B P1B 114.3(2) . . ?
C1B N1B P1B 115.3(2) . . ?
C21B N2B C6B 129.6(3) . . ?
C21B N2B P1B 112.7(2) . . ?
C6B N2B P1B 116.5(2) . . ?
C2B C1B C6B 119.3(3) . . ?
C2B C1B N1B 129.3(3) . . ?
C6B C1B N1B 111.4(3) . . ?
C1B C2B C3B 119.8(3) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 121.5(4) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C6B C5B C4B 118.3(3) . . ?
C6B C5B H5B 120.8 . . ?
C4B C5B H5B 120.8 . . ?
C5B C6B C1B 121.1(3) . . ?
C5B C6B N2B 129.3(3) . . ?
C1B C6B N2B 109.5(3) . . ?
C8B C7B C12B 120.2(3) . . ?
C8B C7B N1B 109.2(3) . . ?
C12B C7B N1B 130.5(3) . . ?
C7B C8B O1B 112.6(3) . . ?
C7B C8B C9B 123.7(3) . . ?
O1B C8B C9B 123.7(3) . . ?
C8B C9B C10B 114.6(3) . . ?
C8B C9B C13B 122.2(3) . . ?
C10B C9B C13B 123.2(3) . . ?
C11B C10B C9B 123.5(3) . . ?
C11B C10B H10B 118.3 . . ?
C9B C10B H10B 118.3 . . ?
C10B C11B C12B 118.9(3) . . ?
C10B C11B C17B 122.0(3) . . ?
C12B C11B C17B 119.0(3) . . ?
C7B C12B C11B 119.0(3) . . ?
C7B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C9B C13B C14B 109.7(3) . . ?
C9B C13B C15B 109.2(3) . . ?
C14B C13B C15B 110.1(3) . . ?
C9B C13B C16B 112.3(3) . . ?
C14B C13B C16B 107.4(3) . . ?
C15B C13B C16B 108.1(3) . . ?
C13B C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C13B C15B H15G 109.5 . . ?
C13B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C13B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C13B C16B H16G 109.5 . . ?
C13B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C13B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C20B C17B C18B 112.3(5) . . ?
C20B C17B C11B 110.4(4) . . ?
C19E C17B C11B 116.0(8) . . ?
C18B C17B C11B 106.9(4) . . ?
C20B C17B C19B 109.9(5) . . ?
C18B C17B C19B 106.0(5) . . ?
C11B C17B C19B 111.2(4) . . ?
C19E C17B C18E 104.8(11) . . ?
C11B C17B C18E 115.3(6) . . ?
C19E C17B C20E 107.9(12) . . ?
C11B C17B C20E 107.9(8) . . ?
C18E C17B C20E 104.1(13) . . ?
C17B C18B H18J 109.5 . . ?
C17B C18B H18K 109.5 . . ?
H18J C18B H18K 109.5 . . ?
C17B C18B H18L 109.5 . . ?
H18J C18B H18L 109.5 . . ?
H18K C18B H18L 109.5 . . ?
C17B C18E H18M 109.5 . . ?
C17B C18E H18N 109.5 . . ?
H18M C18E H18N 109.5 . . ?
C17B C18E H18O 109.5 . . ?
H18M C18E H18O 109.5 . . ?
H18N C18E H18O 109.5 . . ?
C17B C19B H19J 109.5 . . ?
C17B C19B H19K 109.5 . . ?
H19J C19B H19K 109.5 . . ?
C17B C19B H19L 109.5 . . ?
H19J C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
C17B C19E H19M 109.5 . . ?
C17B C19E H19N 109.5 . . ?
H19M C19E H19N 109.5 . . ?
C17B C19E H19O 109.5 . . ?
H19M C19E H19O 109.5 . . ?
H19N C19E H19O 109.5 . . ?
C17B C20B H20J 109.5 . . ?
C17B C20B H20K 109.5 . . ?
H20J C20B H20K 109.5 . . ?
C17B C20B H20L 109.5 . . ?
H20J C20B H20L 109.5 . . ?
H20K C20B H20L 109.5 . . ?
C17B C20E H20M 109.5 . . ?
C17B C20E H20N 109.5 . . ?
H20M C20E H20N 109.5 . . ?
C17B C20E H20O 109.5 . . ?
H20M C20E H20O 109.5 . . ?
H20N C20E H20O 109.5 . . ?
C26B C21B C22B 120.3(3) . . ?
C26B C21B N2B 109.4(3) . . ?
C22B C21B N2B 130.2(3) . . ?
C21B C22B C23B 119.2(4) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C24B C23B C22B 118.8(3) . . ?
C24B C23B C27B 123.3(3) . . ?
C22B C23B C27B 117.9(4) . . ?
C23B C24B C25B 123.9(3) . . ?
C23B C24B H24B 118.1 . . ?
C25B C24B H24B 118.1 . . ?
C26B C25B C24B 114.3(3) . . ?
C26B C25B C31B 122.7(3) . . ?
C24B C25B C31B 123.0(3) . . ?
C21B C26B C25B 123.3(3) . . ?
C21B C26B O2B 112.8(3) . . ?
C25B C26B O2B 123.9(3) . . ?
C28B C27B C30B 108.2(4) . . ?
C28B C27B C29B 109.3(4) . . ?
C30B C27B C29B 108.4(4) . . ?
C28B C27B C23B 109.2(4) . . ?
C30B C27B C23B 112.7(4) . . ?
C29B C27B C23B 108.9(3) . . ?
C27B C28B H28J 109.5 . . ?
C27B C28B H28K 109.5 . . ?
H28J C28B H28K 109.5 . . ?
C27B C28B H28L 109.5 . . ?
H28J C28B H28L 109.5 . . ?
H28K C28B H28L 109.5 . . ?
C27B C29B H29J 109.5 . . ?
C27B C29B H29K 109.5 . . ?
H29J C29B H29K 109.5 . . ?
C27B C29B H29L 109.5 . . ?
H29J C29B H29L 109.5 . . ?
H29K C29B H29L 109.5 . . ?
C27B C30B H30J 109.5 . . ?
C27B C30B H30K 109.5 . . ?
H30J C30B H30K 109.5 . . ?
C27B C30B H30L 109.5 . . ?
H30J C30B H30L 109.5 . . ?
H30K C30B H30L 109.5 . . ?
C25B C31B C34B 109.6(3) . . ?
C25B C31B C33B 112.3(3) . . ?
C34B C31B C33B 107.6(3) . . ?
C25B C31B C32B 111.0(3) . . ?
C34B C31B C32B 108.8(3) . . ?
C33B C31B C32B 107.4(3) . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C31B C33B H33G 109.5 . . ?
C31B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
C31B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C31B C34B H34G 109.5 . . ?
C31B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C31B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?

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
O2 P1 O1 C8 163.8(2) . . . . ?
N2 P1 O1 C8 86.7(4) . . . . ?
N1 P1 O1 C8 5.0(2) . . . . ?
O1 P1 O2 C26 -166.8(2) . . . . ?
N2 P1 O2 C26 -11.5(2) . . . . ?
N1 P1 O2 C26 -91.9(4) . . . . ?
O1 P1 N1 C1 156.7(2) . . . . ?
O2 P1 N1 C1 82.6(4) . . . . ?
N2 P1 N1 C1 1.9(3) . . . . ?
O1 P1 N1 C7 -4.8(2) . . . . ?
O2 P1 N1 C7 -78.9(4) . . . . ?
N2 P1 N1 C7 -159.6(2) . . . . ?
O1 P1 N2 C6 -83.5(4) . . . . ?
O2 P1 N2 C6 -159.7(2) . . . . ?
N1 P1 N2 C6 -1.3(2) . . . . ?
O1 P1 N2 C21 88.0(4) . . . . ?
O2 P1 N2 C21 11.8(2) . . . . ?
N1 P1 N2 C21 170.2(2) . . . . ?
C7 N1 C1 C2 -22.3(6) . . . . ?
P1 N1 C1 C2 179.2(3) . . . . ?
C7 N1 C1 C6 156.5(3) . . . . ?
P1 N1 C1 C6 -2.0(4) . . . . ?
N1 C1 C2 C3 176.1(3) . . . . ?
C6 C1 C2 C3 -2.5(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 N2 -177.6(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C21 N2 C6 C5 7.1(6) . . . . ?
P1 N2 C6 C5 177.0(3) . . . . ?
C21 N2 C6 C1 -169.4(3) . . . . ?
P1 N2 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 2.9(5) . . . . ?
N1 C1 C6 C5 -176.0(3) . . . . ?
C2 C1 C6 N2 179.8(3) . . . . ?
N1 C1 C6 N2 0.9(4) . . . . ?
C1 N1 C7 C8 -155.5(3) . . . . ?
P1 N1 C7 C8 3.4(4) . . . . ?
C1 N1 C7 C12 23.1(6) . . . . ?
P1 N1 C7 C12 -178.0(3) . . . . ?
C12 C7 C8 O1 -178.5(3) . . . . ?
N1 C7 C8 O1 0.3(4) . . . . ?
C12 C7 C8 C9 -2.0(6) . . . . ?
N1 C7 C8 C9 176.8(3) . . . . ?
P1 O1 C8 C7 -4.1(4) . . . . ?
P1 O1 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 1.7(5) . . . . ?
O1 C8 C9 C10 177.7(3) . . . . ?
C7 C8 C9 C13 -177.0(3) . . . . ?
O1 C8 C9 C13 -0.9(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C13 C9 C10 C11 176.9(4) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C17 179.0(4) . . . . ?
C8 C7 C12 C11 2.2(6) . . . . ?
N1 C7 C12 C11 -176.3(4) . . . . ?
C10 C11 C12 C7 -2.2(6) . . . . ?
C17 C11 C12 C7 -179.0(4) . . . . ?
C8 C9 C13 C15 61.4(5) . . . . ?
C10 C9 C13 C15 -117.2(4) . . . . ?
C8 C9 C13 C16 -178.7(3) . . . . ?
C10 C9 C13 C16 2.8(5) . . . . ?
C8 C9 C13 C14 -58.0(4) . . . . ?
C10 C9 C13 C14 123.5(4) . . . . ?
C10 C11 C17 C20 -176.7(13) . . . . ?
C12 C11 C17 C20 0.1(14) . . . . ?
C10 C11 C17 C18D -95.9(14) . . . . ?
C12 C11 C17 C18D 80.9(14) . . . . ?
C10 C11 C17 C19 56.9(11) . . . . ?
C12 C11 C17 C19 -126.3(11) . . . . ?
C10 C11 C17 C20D 144.9(13) . . . . ?
C12 C11 C17 C20D -38.3(13) . . . . ?
C10 C11 C17 C18 -56.7(12) . . . . ?
C12 C11 C17 C18 120.1(11) . . . . ?
C10 C11 C17 C19D 28.7(16) . . . . ?
C12 C11 C17 C19D -154.5(15) . . . . ?
C6 N2 C21 C22 -22.0(6) . . . . ?
P1 N2 C21 C22 167.9(3) . . . . ?
C6 N2 C21 C26 161.2(3) . . . . ?
P1 N2 C21 C26 -8.9(4) . . . . ?
C26 C21 C22 C23 -2.7(5) . . . . ?
N2 C21 C22 C23 -179.3(4) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C21 C22 C23 C27 178.5(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C27 C23 C24 C25 -177.5(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C23 C24 C25 C31 179.2(4) . . . . ?
C22 C21 C26 C25 4.4(6) . . . . ?
N2 C21 C26 C25 -178.4(3) . . . . ?
C22 C21 C26 O2 -177.1(3) . . . . ?
N2 C21 C26 O2 0.2(4) . . . . ?
C24 C25 C26 C21 -3.3(6) . . . . ?
C31 C25 C26 C21 178.3(4) . . . . ?
C24 C25 C26 O2 178.3(3) . . . . ?
C31 C25 C26 O2 -0.1(6) . . . . ?
P1 O2 C26 C21 8.9(4) . . . . ?
P1 O2 C26 C25 -172.6(3) . . . . ?
C24 C23 C27 C29 3.2(6) . . . . ?
C22 C23 C27 C29 -174.7(4) . . . . ?
C24 C23 C27 C30 123.0(4) . . . . ?
C22 C23 C27 C30 -54.9(5) . . . . ?
C24 C23 C27 C28 -117.3(4) . . . . ?
C22 C23 C27 C28 64.8(5) . . . . ?
C26 C25 C31 C34 -57.5(5) . . . . ?
C24 C25 C31 C34 124.3(4) . . . . ?
C26 C25 C31 C33 -176.7(4) . . . . ?
C24 C25 C31 C33 5.1(6) . . . . ?
C26 C25 C31 C32 63.6(5) . . . . ?
C24 C25 C31 C32 -114.6(4) . . . . ?
O2A P1A O1A C8A -161.1(2) . . . . ?
N2A P1A O1A C8A -82.5(4) . . . . ?
N1A P1A O1A C8A -2.2(3) . . . . ?
O1A P1A O2A C26A 171.3(2) . . . . ?
N2A P1A O2A C26A 16.6(2) . . . . ?
N1A P1A O2A C26A 94.9(4) . . . . ?
O1A P1A N1A C1A -167.9(2) . . . . ?
O2A P1A N1A C1A -92.2(4) . . . . ?
N2A P1A N1A C1A -13.4(2) . . . . ?
O1A P1A N1A C7A 1.0(3) . . . . ?
O2A P1A N1A C7A 76.6(4) . . . . ?
N2A P1A N1A C7A 155.5(3) . . . . ?
O1A P1A N2A C6A 93.7(4) . . . . ?
O2A P1A N2A C6A 171.5(2) . . . . ?
N1A P1A N2A C6A 12.8(2) . . . . ?
O1A P1A N2A C21A -93.1(4) . . . . ?
O2A P1A N2A C21A -15.3(2) . . . . ?
N1A P1A N2A C21A -174.0(2) . . . . ?
C7A N1A C1A C2A 27.7(6) . . . . ?
P1A N1A C1A C2A -165.5(3) . . . . ?
C7A N1A C1A C6A -155.9(3) . . . . ?
P1A N1A C1A C6A 10.9(4) . . . . ?
C6A C1A C2A C3A 2.9(5) . . . . ?
N1A C1A C2A C3A 179.0(3) . . . . ?
C1A C2A C3A C4A -0.7(5) . . . . ?
C2A C3A C4A C5A -0.4(6) . . . . ?
C3A C4A C5A C6A -0.6(6) . . . . ?
C4A C5A C6A N2A -176.9(3) . . . . ?
C4A C5A C6A C1A 2.8(5) . . . . ?
C21A N2A C6A C5A -1.3(6) . . . . ?
P1A N2A C6A C5A 170.4(3) . . . . ?
C21A N2A C6A C1A 179.0(3) . . . . ?
P1A N2A C6A C1A -9.3(4) . . . . ?
C2A C1A C6A C5A -4.0(5) . . . . ?
N1A C1A C6A C5A 179.3(3) . . . . ?
C2A C1A C6A N2A 175.7(3) . . . . ?
N1A C1A C6A N2A -1.0(4) . . . . ?
C1A N1A C7A C12A -8.4(6) . . . . ?
P1A N1A C7A C12A -175.4(3) . . . . ?
C1A N1A C7A C8A 167.5(3) . . . . ?
P1A N1A C7A C8A 0.5(4) . . . . ?
P1A O1A C8A C7A 3.0(4) . . . . ?
P1A O1A C8A C9A 179.6(3) . . . . ?
C12A C7A C8A O1A 174.2(3) . . . . ?
N1A C7A C8A O1A -2.1(4) . . . . ?
C12A C7A C8A C9A -2.4(6) . . . . ?
N1A C7A C8A C9A -178.7(3) . . . . ?
O1A C8A C9A C10A -174.8(3) . . . . ?
C7A C8A C9A C10A 1.4(5) . . . . ?
O1A C8A C9A C13A 6.3(6) . . . . ?
C7A C8A C9A C13A -177.5(3) . . . . ?
C8A C9A C10A C11A 0.7(6) . . . . ?
C13A C9A C10A C11A 179.5(4) . . . . ?
C9A C10A C11A C12A -1.8(6) . . . . ?
C9A C10A C11A C17A 175.6(4) . . . . ?
C8A C7A C12A C11A 1.2(6) . . . . ?
N1A C7A C12A C11A 176.6(4) . . . . ?
C10A C11A C12A C7A 0.8(6) . . . . ?
C17A C11A C12A C7A -176.7(4) . . . . ?
C10A C9A C13A C15A 118.4(4) . . . . ?
C8A C9A C13A C15A -62.9(5) . . . . ?
C10A C9A C13A C14A -119.7(4) . . . . ?
C8A C9A C13A C14A 59.0(5) . . . . ?
C10A C9A C13A C16A -0.6(5) . . . . ?
C8A C9A C13A C16A 178.1(3) . . . . ?
C10A C11A C17A C18A -174.9(9) . . . . ?
C12A C11A C17A C18A 2.6(10) . . . . ?
C10A C11A C17A C35 11.3(12) . . . . ?
C12A C11A C17A C35 -171.3(11) . . . . ?
C10A C11A C17A C19A 63.7(8) . . . . ?
C12A C11A C17A C19A -118.9(7) . . . . ?
C10A C11A C17A C20A -50.1(8) . . . . ?
C12A C11A C17A C20A 127.4(7) . . . . ?
C10A C11A C17A C36 -112.7(9) . . . . ?
C12A C11A C17A C36 64.8(9) . . . . ?
C10A C11A C17A C37 131.9(8) . . . . ?
C12A C11A C17A C37 -50.7(9) . . . . ?
C6A N2A C21A C26A -178.1(3) . . . . ?
P1A N2A C21A C26A 10.1(3) . . . . ?
C6A N2A C21A C22A 1.9(6) . . . . ?
P1A N2A C21A C22A -169.9(3) . . . . ?
C26A C21A C22A C23A -1.5(5) . . . . ?
N2A C21A C22A C23A 178.4(3) . . . . ?
C21A C22A C23A C24A -0.2(5) . . . . ?
C21A C22A C23A C27A -177.6(3) . . . . ?
C22A C23A C24A C25A 1.9(6) . . . . ?
C27A C23A C24A C25A 179.2(3) . . . . ?
C23A C24A C25A C26A -1.5(5) . . . . ?
C23A C24A C25A C31A 177.9(3) . . . . ?
C24A C25A C26A C21A -0.3(5) . . . . ?
C31A C25A C26A C21A -179.8(3) . . . . ?
C24A C25A C26A O2A 179.3(3) . . . . ?
C31A C25A C26A O2A -0.2(5) . . . . ?
C22A C21A C26A C25A 1.9(5) . . . . ?
N2A C21A C26A C25A -178.1(3) . . . . ?
C22A C21A C26A O2A -177.8(3) . . . . ?
N2A C21A C26A O2A 2.3(4) . . . . ?
P1A O2A C26A C25A 166.1(3) . . . . ?
P1A O2A C26A C21A -14.2(4) . . . . ?
C22A C23A C27A C30D 76.2(16) . . . . ?
C24A C23A C27A C30D -101.1(16) . . . . ?
C22A C23A C27A C29A -129.6(9) . . . . ?
C24A C23A C27A C29A 53.1(9) . . . . ?
C22A C23A C27A C28A -0.8(10) . . . . ?
C24A C23A C27A C28A -178.1(9) . . . . ?
C22A C23A C27A C29D -151.5(11) . . . . ?
C24A C23A C27A C29D 31.2(12) . . . . ?
C22A C23A C27A C30A 113.7(6) . . . . ?
C24A C23A C27A C30A -63.6(6) . . . . ?
C22A C23A C27A C28D -43.3(10) . . . . ?
C24A C23A C27A C28D 139.4(9) . . . . ?
C26A C25A C31A C32A -55.9(5) . . . . ?
C24A C25A C31A C32A 124.7(4) . . . . ?
C26A C25A C31A C33A -176.7(4) . . . . ?
C24A C25A C31A C33A 3.9(5) . . . . ?
C26A C25A C31A C34A 64.1(5) . . . . ?
C24A C25A C31A C34A -115.4(4) . . . . ?
O2B P1B O1B C8B 153.9(2) . . . . ?
N1B P1B O1B C8B 2.5(2) . . . . ?
N2B P1B O1B C8B 78.9(4) . . . . ?
O1B P1B O2B C26B -174.7(2) . . . . ?
N1B P1B O2B C26B -95.6(3) . . . . ?
N2B P1B O2B C26B -13.0(2) . . . . ?
O2B P1B N1B C7B -79.9(4) . . . . ?
O1B P1B N1B C7B -1.6(2) . . . . ?
N2B P1B N1B C7B -163.1(2) . . . . ?
O2B P1B N1B C1B 88.1(4) . . . . ?
O1B P1B N1B C1B 166.4(2) . . . . ?
N2B P1B N1B C1B 4.8(3) . . . . ?
O2B P1B N2B C21B 13.5(2) . . . . ?
O1B P1B N2B C21B 87.9(4) . . . . ?
N1B P1B N2B C21B 164.6(2) . . . . ?
O2B P1B N2B C6B -155.2(2) . . . . ?
O1B P1B N2B C6B -80.8(5) . . . . ?
N1B P1B N2B C6B -4.1(3) . . . . ?
C7B N1B C1B C2B -17.9(6) . . . . ?
P1B N1B C1B C2B 176.3(3) . . . . ?
C7B N1B C1B C6B 161.3(3) . . . . ?
P1B N1B C1B C6B -4.5(4) . . . . ?
C6B C1B C2B C3B -1.0(5) . . . . ?
N1B C1B C2B C3B 178.2(3) . . . . ?
C1B C2B C3B C4B -0.4(6) . . . . ?
C2B C3B C4B C5B 1.5(6) . . . . ?
C3B C4B C5B C6B -1.2(6) . . . . ?
C4B C5B C6B C1B -0.3(5) . . . . ?
C4B C5B C6B N2B -179.2(3) . . . . ?
C2B C1B C6B C5B 1.4(5) . . . . ?
N1B C1B C6B C5B -178.0(3) . . . . ?
C2B C1B C6B N2B -179.5(3) . . . . ?
N1B C1B C6B N2B 1.2(4) . . . . ?
C21B N2B C6B C5B 15.1(6) . . . . ?
P1B N2B C6B C5B -178.4(3) . . . . ?
C21B N2B C6B C1B -164.0(3) . . . . ?
P1B N2B C6B C1B 2.5(4) . . . . ?
C1B N1B C7B C8B -165.6(3) . . . . ?
P1B N1B C7B C8B 0.2(4) . . . . ?
C1B N1B C7B C12B 10.8(6) . . . . ?
P1B N1B C7B C12B 176.7(3) . . . . ?
C12B C7B C8B O1B -175.3(3) . . . . ?
N1B C7B C8B O1B 1.6(4) . . . . ?
C12B C7B C8B C9B 3.3(6) . . . . ?
N1B C7B C8B C9B -179.9(3) . . . . ?
P1B O1B C8B C7B -2.9(4) . . . . ?
P1B O1B C8B C9B 178.6(3) . . . . ?
C7B C8B C9B C10B -2.7(5) . . . . ?
O1B C8B C9B C10B 175.6(3) . . . . ?
C7B C8B C9B C13B 176.5(3) . . . . ?
O1B C8B C9B C13B -5.1(5) . . . . ?
C8B C9B C10B C11B -0.2(5) . . . . ?
C13B C9B C10B C11B -179.4(3) . . . . ?
C9B C10B C11B C12B 2.5(5) . . . . ?
C9B C10B C11B C17B -176.8(3) . . . . ?
C8B C7B C12B C11B -0.7(5) . . . . ?
N1B C7B C12B C11B -176.8(3) . . . . ?
C10B C11B C12B C7B -2.0(5) . . . . ?
C17B C11B C12B C7B 177.3(3) . . . . ?
C8B C9B C13B C14B -56.6(5) . . . . ?
C10B C9B C13B C14B 122.6(4) . . . . ?
C8B C9B C13B C15B 64.1(4) . . . . ?
C10B C9B C13B C15B -116.7(4) . . . . ?
C8B C9B C13B C16B -176.0(3) . . . . ?
C10B C9B C13B C16B 3.1(5) . . . . ?
C10B C11B C17B C20B -122.4(7) . . . . ?
C12B C11B C17B C20B 58.3(7) . . . . ?
C10B C11B C17B C19E 42.8(14) . . . . ?
C12B C11B C17B C19E -136.5(14) . . . . ?
C10B C11B C17B C18B 115.2(6) . . . . ?
C12B C11B C17B C18B -64.1(6) . . . . ?
C10B C11B C17B C19B -0.1(7) . . . . ?
C12B C11B C17B C19B -179.4(6) . . . . ?
C10B C11B C17B C18E 165.9(14) . . . . ?
C12B C11B C17B C18E -13.4(15) . . . . ?
C10B C11B C17B C20E -78.3(16) . . . . ?
C12B C11B C17B C20E 102.4(16) . . . . ?
C6B N2B C21B C26B 156.4(3) . . . . ?
P1B N2B C21B C26B -10.4(4) . . . . ?
C6B N2B C21B C22B -23.9(6) . . . . ?
P1B N2B C21B C22B 169.3(3) . . . . ?
C26B C21B C22B C23B -0.7(6) . . . . ?
N2B C21B C22B C23B 179.6(3) . . . . ?
C21B C22B C23B C24B -1.6(6) . . . . ?
C21B C22B C23B C27B -179.6(4) . . . . ?
C22B C23B C24B C25B 1.0(6) . . . . ?
C27B C23B C24B C25B 178.9(4) . . . . ?
C23B C24B C25B C26B 1.9(5) . . . . ?
C23B C24B C25B C31B -177.6(3) . . . . ?
C22B C21B C26B C25B 3.9(5) . . . . ?
N2B C21B C26B C25B -176.3(3) . . . . ?
C22B C21B C26B O2B -178.9(3) . . . . ?
N2B C21B C26B O2B 0.8(4) . . . . ?
C24B C25B C26B C21B -4.3(5) . . . . ?
C31B C25B C26B C21B 175.2(3) . . . . ?
C24B C25B C26B O2B 178.8(3) . . . . ?
C31B C25B C26B O2B -1.6(5) . . . . ?
P1B O2B C26B C21B 9.6(4) . . . . ?
P1B O2B C26B C25B -173.3(3) . . . . ?
C24B C23B C27B C28B 126.4(5) . . . . ?
C22B C23B C27B C28B -55.6(5) . . . . ?
C24B C23B C27B C30B 6.1(6) . . . . ?
C22B C23B C27B C30B -176.0(4) . . . . ?
C24B C23B C27B C29B -114.2(4) . . . . ?
C22B C23B C27B C29B 63.7(5) . . . . ?
C26B C25B C31B C34B -60.5(4) . . . . ?
C24B C25B C31B C34B 119.0(4) . . . . ?
C26B C25B C31B C33B 179.9(3) . . . . ?
C24B C25B C31B C33B -0.6(5) . . . . ?
C26B C25B C31B C32B 59.7(4) . . . . ?
C24B C25B C31B C32B -120.8(4) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.046




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rom205_sq
_database_code_depnum_ccdc_archive 'CCDC 2122221'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H88 N4 O4 P2'
_chemical_formula_sum            'C68 H88 N4 O4 P2'
_chemical_formula_weight         1087.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   49.285(2)
_cell_length_b                   13.0502(6)
_cell_length_c                   22.4161(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14417.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    155807
_cell_measurement_theta_min      1.614
_cell_measurement_theta_max      28.453

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_F_000             4688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.4 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            155807
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18163
_reflns_number_gt                12938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 The structure contains additional molecules of disordered n-hexaane
 solvent and traces of acetonitrile and DCM, which could not be modelled by
 discrete atoms. Their contribution was subtracted from the diffraction
 pattern by the Squeeze technique, using the PLATON software (Spek, 2009).

 The T-butyl fragment also reveals partial disorder.

;

_computing_data_collection       'Apex3, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+11.3078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18163
_refine_ls_number_parameters     758
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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 0.33876(2) 0.42113(4) 0.49603(2) 0.02029(11) Uani 1 1 d . . . . .
P2 P 0.37203(2) 0.30553(4) 0.49514(2) 0.02637(12) Uani 1 1 d . . . . .
O3 O 0.31602(3) 0.38702(10) 0.44511(5) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.27280(4) 0.29736(15) 0.43182(8) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.29437(4) 0.33088(14) 0.46631(8) 0.0238(4) Uani 1 1 d . . . . .
C6 C 0.25329(4) 0.23919(16) 0.46229(9) 0.0298(4) Uani 1 1 d . . . . .
H6 H 0.238015 0.215158 0.440546 0.036 Uiso 1 1 calc R U . . .
C7 C 0.25505(4) 0.21463(15) 0.52276(9) 0.0282(4) Uani 1 1 d . . . . .
C8 C 0.27677(4) 0.25328(15) 0.55576(9) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.278424 0.238008 0.597039 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29587(4) 0.31417(14) 0.52759(8) 0.0223(4) Uani 1 1 d . . . . .
N10 N 0.31821(3) 0.36755(12) 0.55079(7) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.32101(4) 0.40884(14) 0.60806(8) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.30696(4) 0.38390(15) 0.65972(8) 0.0245(4) Uani 1 1 d . . . . .
H12 H 0.294334 0.328890 0.660030 0.029 Uiso 1 1 calc R U . . .
C13 C 0.31175(4) 0.44116(16) 0.71115(8) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.302167 0.425154 0.746732 0.033 Uiso 1 1 calc R U . . .
C14 C 0.33017(4) 0.52067(16) 0.71118(8) 0.0281(4) Uani 1 1 d . . . . .
H14 H 0.333066 0.558852 0.746696 0.034 Uiso 1 1 calc R U . . .
C15 C 0.34458(4) 0.54569(15) 0.65975(8) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.357228 0.600615 0.659872 0.030 Uiso 1 1 calc R U . . .
C16 C 0.34012(4) 0.48882(14) 0.60827(8) 0.0209(4) Uani 1 1 d . . . . .
N17 N 0.35135(3) 0.50169(12) 0.55128(7) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.36658(4) 0.58451(15) 0.52886(8) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.38285(4) 0.65565(17) 0.55717(9) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.385098 0.653824 0.599245 0.036 Uiso 1 1 calc R U . . .
C20 C 0.39597(4) 0.73042(18) 0.52302(9) 0.0334(5) Uani 1 1 d . . . . .
C21 C 0.39163(4) 0.73239(17) 0.46158(9) 0.0321(5) Uani 1 1 d . . . . .
H21 H 0.400262 0.784621 0.438973 0.039 Uiso 1 1 calc R U . . .
C22 C 0.37531(4) 0.66198(16) 0.43137(8) 0.0257(4) Uani 1 1 d . . . . .
C23 C 0.36409(4) 0.58578(15) 0.46690(8) 0.0230(4) Uani 1 1 d . . . . .
O24 O 0.34872(3) 0.50592(10) 0.44520(5) 0.0225(3) Uani 1 1 d . . . . .
C25 C 0.27031(5) 0.32371(16) 0.36531(9) 0.0315(5) Uani 1 1 d . . . . .
C26 C 0.24506(5) 0.2758(2) 0.33732(10) 0.0476(7) Uani 1 1 d . . . . .
H26A H 0.244184 0.294152 0.294975 0.071 Uiso 1 1 calc R U . . .
H26B H 0.228834 0.301372 0.357745 0.071 Uiso 1 1 calc R U . . .
H26C H 0.245951 0.201070 0.341291 0.071 Uiso 1 1 calc R U . . .
C27 C 0.29522(5) 0.28398(19) 0.33108(9) 0.0396(5) Uani 1 1 d . . . . .
H27A H 0.293308 0.300491 0.288637 0.059 Uiso 1 1 calc R U . . .
H27B H 0.296596 0.209540 0.335975 0.059 Uiso 1 1 calc R U . . .
H27C H 0.311645 0.316599 0.346804 0.059 Uiso 1 1 calc R U . . .
C28 C 0.26843(5) 0.44062(17) 0.35834(10) 0.0392(5) Uani 1 1 d . . . . .
H28A H 0.265941 0.457831 0.316134 0.059 Uiso 1 1 calc R U . . .
H28B H 0.285177 0.472272 0.373032 0.059 Uiso 1 1 calc R U . . .
H28C H 0.252967 0.466333 0.381393 0.059 Uiso 1 1 calc R U . . .
C29 C 0.23454(5) 0.14489(16) 0.55435(10) 0.0344(5) Uani 1 1 d . . . . .
C30 C 0.21092(5) 0.11558(18) 0.51369(10) 0.0399(5) Uani 1 1 d . . . . .
H30A H 0.202095 0.177850 0.498841 0.060 Uiso 1 1 calc R U . . .
H30B H 0.197766 0.074648 0.536210 0.060 Uiso 1 1 calc R U . . .
H30C H 0.217742 0.075427 0.479926 0.060 Uiso 1 1 calc R U . . .
C31 C 0.22276(6) 0.2007(2) 0.60898(11) 0.0494(7) Uani 1 1 d . . . . .
H31A H 0.213991 0.264380 0.596097 0.074 Uiso 1 1 calc R U . . .
H31B H 0.237407 0.216699 0.637033 0.074 Uiso 1 1 calc R U . . .
H31C H 0.209363 0.156603 0.628599 0.074 Uiso 1 1 calc R U . . .
C32 C 0.24873(6) 0.04667(19) 0.57439(13) 0.0511(7) Uani 1 1 d . . . . .
H32A H 0.254525 0.007640 0.539279 0.077 Uiso 1 1 calc R U . . .
H32B H 0.236153 0.005202 0.598128 0.077 Uiso 1 1 calc R U . . .
H32C H 0.264623 0.064166 0.598617 0.077 Uiso 1 1 calc R U . . .
C33 C 0.41466(6) 0.8076(2) 0.55479(10) 0.0472(7) Uani 1 1 d . . . . .
C34 C 0.39783(6) 0.8703(2) 0.59958(11) 0.0531(7) Uani 1 1 d . . . . .
H34A H 0.383540 0.907559 0.578278 0.080 Uiso 1 1 calc R U . . .
H34B H 0.409662 0.919303 0.620128 0.080 Uiso 1 1 calc R U . . .
H34C H 0.389583 0.824109 0.628874 0.080 Uiso 1 1 calc R U . . .
C35 C 0.43731(6) 0.7503(3) 0.58681(11) 0.0593(8) Uani 1 1 d . . . . .
H35A H 0.448010 0.711550 0.557666 0.089 Uiso 1 1 calc R U . . .
H35B H 0.429434 0.702989 0.616010 0.089 Uiso 1 1 calc R U . . .
H35C H 0.449073 0.799508 0.607357 0.089 Uiso 1 1 calc R U . . .
C36 C 0.42810(7) 0.8822(3) 0.51072(12) 0.0733(11) Uani 1 1 d . . . . .
H36A H 0.437224 0.843317 0.479157 0.110 Uiso 1 1 calc R U . . .
H36B H 0.441434 0.924403 0.531909 0.110 Uiso 1 1 calc R U . . .
H36C H 0.414217 0.926524 0.492992 0.110 Uiso 1 1 calc R U . . .
C37 C 0.36914(4) 0.66814(16) 0.36452(8) 0.0284(4) Uani 1 1 d . . . . .
C38 C 0.38428(5) 0.75735(18) 0.33516(9) 0.0396(6) Uani 1 1 d . . . . .
H38A H 0.379376 0.761062 0.292851 0.059 Uiso 1 1 calc R U . . .
H38B H 0.403880 0.746496 0.338920 0.059 Uiso 1 1 calc R U . . .
H38C H 0.379267 0.821600 0.354937 0.059 Uiso 1 1 calc R U . . .
C39 C 0.37769(5) 0.56904(16) 0.33300(9) 0.0318(5) Uani 1 1 d . . . . .
H39A H 0.373961 0.574957 0.290196 0.048 Uiso 1 1 calc R U . . .
H39B H 0.367434 0.511277 0.349496 0.048 Uiso 1 1 calc R U . . .
H39C H 0.397138 0.557519 0.339155 0.048 Uiso 1 1 calc R U . . .
C40 C 0.33854(5) 0.68583(17) 0.35605(9) 0.0335(5) Uani 1 1 d . . . . .
H40A H 0.334363 0.689186 0.313350 0.050 Uiso 1 1 calc R U . . .
H40B H 0.333304 0.750402 0.375167 0.050 Uiso 1 1 calc R U . . .
H40C H 0.328444 0.629165 0.374231 0.050 Uiso 1 1 calc R U . . .
O41 O 0.35524(3) 0.19675(11) 0.48410(6) 0.0314(3) Uani 1 1 d . . . . .
C42 C 0.34816(5) 0.14393(16) 0.53512(9) 0.0319(5) Uani 1 1 d . . . . .
C43 C 0.33421(5) 0.05218(16) 0.53475(9) 0.0378(5) Uani 1 1 d . . . . .
C44 C 0.32807(6) 0.01285(17) 0.59132(10) 0.0429(6) Uani 1 1 d . . . . .
H44 H 0.318248 -0.049649 0.593699 0.051 Uiso 1 1 calc R U . . .
C45 C 0.33567(6) 0.06092(17) 0.64426(10) 0.0418(6) Uani 1 1 d . . . . .
C46 C 0.35103(5) 0.15014(16) 0.64182(9) 0.0363(5) Uani 1 1 d . . . . .
H46 H 0.356880 0.182695 0.677476 0.044 Uiso 1 1 calc R U . . .
C47 C 0.35768(5) 0.19091(16) 0.58673(9) 0.0306(5) Uani 1 1 d . . . . .
N48 N 0.37326(4) 0.27670(14) 0.57064(7) 0.0285(4) Uani 1 1 d . . . . .
C49 C 0.39175(4) 0.33394(17) 0.60402(9) 0.0290(4) Uani 1 1 d . . . . .
C50 C 0.39554(5) 0.33673(19) 0.66532(9) 0.0365(5) Uani 1 1 d . . . . .
H50 H 0.384616 0.295787 0.690844 0.044 Uiso 1 1 calc R U . . .
C51 C 0.41546(5) 0.4000(2) 0.68894(10) 0.0434(6) Uani 1 1 d . . . . .
H51 H 0.418264 0.401478 0.730860 0.052 Uiso 1 1 calc R U . . .
C52 C 0.43124(5) 0.4607(2) 0.65250(10) 0.0423(6) Uani 1 1 d . . . . .
H52 H 0.444743 0.503756 0.669456 0.051 Uiso 1 1 calc R U . . .
C53 C 0.42747(4) 0.4593(2) 0.59097(9) 0.0372(5) Uani 1 1 d . . . . .
H53 H 0.438372 0.500865 0.565740 0.045 Uiso 1 1 calc R U . . .
C54 C 0.40768(4) 0.39677(18) 0.56713(8) 0.0312(5) Uani 1 1 d . . . . .
N55 N 0.40002(3) 0.38351(15) 0.50733(7) 0.0308(4) Uani 1 1 d . . . . .
C56 C 0.41486(4) 0.40569(19) 0.45514(8) 0.0331(5) Uani 1 1 d . . . . .
C57 C 0.43658(4) 0.4707(2) 0.44572(9) 0.0405(6) Uani 1 1 d . . . . .
H57 H 0.443298 0.512536 0.477079 0.049 Uiso 1 1 calc R U . . .
C58 C 0.44854(5) 0.4736(2) 0.38885(10) 0.0469(7) Uani 1 1 d . U . . .
C59 C 0.43849(5) 0.4082(2) 0.34477(10) 0.0455(6) Uani 1 1 d . . . . .
H59 H 0.447218 0.408377 0.306985 0.055 Uiso 1 1 calc R U . . .
C60 C 0.41630(5) 0.3422(2) 0.35280(9) 0.0365(5) Uani 1 1 d . . . . .
C61 C 0.40433(4) 0.34738(18) 0.40875(9) 0.0321(5) Uani 1 1 d . . . . .
O62 O 0.38198(3) 0.29128(12) 0.42515(6) 0.0309(3) Uani 1 1 d . . . . .
C63 C 0.32707(6) -0.00348(16) 0.47621(10) 0.0413(6) Uani 1 1 d . . . . .
C64 C 0.35289(6) -0.02390(19) 0.44071(11) 0.0511(7) Uani 1 1 d . . . . .
H64A H 0.348190 -0.055709 0.402477 0.077 Uiso 1 1 calc R U . . .
H64B H 0.364710 -0.070065 0.463369 0.077 Uiso 1 1 calc R U . . .
H64C H 0.362362 0.040936 0.433466 0.077 Uiso 1 1 calc R U . . .
C65 C 0.31338(7) -0.10702(18) 0.48838(11) 0.0553(8) Uani 1 1 d . . . . .
H65A H 0.309274 -0.140890 0.450422 0.083 Uiso 1 1 calc R U . . .
H65B H 0.296510 -0.095932 0.510624 0.083 Uiso 1 1 calc R U . . .
H65C H 0.325603 -0.150352 0.511884 0.083 Uiso 1 1 calc R U . . .
C66 C 0.30771(6) 0.06291(18) 0.43918(11) 0.0475(6) Uani 1 1 d . . . . .
H66A H 0.316817 0.126950 0.428188 0.071 Uiso 1 1 calc R U . . .
H66B H 0.291469 0.078404 0.462718 0.071 Uiso 1 1 calc R U . . .
H66C H 0.302484 0.025818 0.402942 0.071 Uiso 1 1 calc R U . . .
C67 C 0.32761(7) 0.01718(18) 0.70571(10) 0.0539(8) Uani 1 1 d . U . . .
C68 C 0.30905(8) 0.0946(2) 0.73726(13) 0.0724(10) Uani 1 1 d . U . . .
H68A H 0.318513 0.160325 0.741175 0.109 Uiso 1 1 calc R U . . .
H68B H 0.304307 0.068768 0.776955 0.109 Uiso 1 1 calc R U . . .
H68C H 0.292469 0.104228 0.713763 0.109 Uiso 1 1 calc R U . . .
C69 C 0.31238(10) -0.0846(2) 0.70041(13) 0.0859(13) Uani 1 1 d . U . . .
H69A H 0.295943 -0.074723 0.676501 0.129 Uiso 1 1 calc R U . . .
H69B H 0.307376 -0.108917 0.740286 0.129 Uiso 1 1 calc R U . . .
H69C H 0.324079 -0.135436 0.681042 0.129 Uiso 1 1 calc R U . . .
C70 C 0.35327(8) -0.0017(2) 0.74249(12) 0.0721(10) Uani 1 1 d . U . . .
H70A H 0.365212 -0.049113 0.721005 0.108 Uiso 1 1 calc R U . . .
H70B H 0.348303 -0.031588 0.781094 0.108 Uiso 1 1 calc R U . . .
H70C H 0.362745 0.063351 0.748942 0.108 Uiso 1 1 calc R U . . .
C71 C 0.40591(5) 0.2684(2) 0.30489(9) 0.0413(6) Uani 1 1 d . . . . .
C72 C 0.40758(7) 0.1579(2) 0.32878(11) 0.0571(8) Uani 1 1 d . . . . .
H72A H 0.401016 0.110264 0.298228 0.086 Uiso 1 1 calc R U . . .
H72B H 0.396331 0.151620 0.364644 0.086 Uiso 1 1 calc R U . . .
H72C H 0.426460 0.141539 0.338675 0.086 Uiso 1 1 calc R U . . .
C73 C 0.42313(7) 0.2743(3) 0.24789(11) 0.0656(9) Uani 1 1 d . . . . .
H73A H 0.416451 0.224150 0.218864 0.098 Uiso 1 1 calc R U . . .
H73B H 0.442109 0.259211 0.257563 0.098 Uiso 1 1 calc R U . . .
H73C H 0.421830 0.343309 0.230886 0.098 Uiso 1 1 calc R U . . .
C74 C 0.37661(5) 0.2941(2) 0.28832(11) 0.0461(6) Uani 1 1 d . . . . .
H74A H 0.375647 0.364722 0.273643 0.069 Uiso 1 1 calc R U . . .
H74B H 0.365024 0.286841 0.323599 0.069 Uiso 1 1 calc R U . . .
H74C H 0.370366 0.247116 0.257086 0.069 Uiso 1 1 calc R U . . .
C75 C 0.47228(5) 0.5476(3) 0.37775(11) 0.0622(9) Uani 1 1 d . U . . .
C76A C 0.48308(12) 0.5429(6) 0.3138(2) 0.0712(17) Uani 0.679(7) 1 d . U P A 1
H76A H 0.468320 0.557767 0.285852 0.107 Uiso 0.679(7) 1 calc R U P A 1
H76B H 0.490289 0.474272 0.305880 0.107 Uiso 0.679(7) 1 calc R U P A 1
H76C H 0.497554 0.593684 0.308843 0.107 Uiso 0.679(7) 1 calc R U P A 1
C77A C 0.49499(9) 0.5305(5) 0.4205(2) 0.0743(18) Uani 0.679(7) 1 d . U P A 1
H77A H 0.500279 0.458135 0.419773 0.111 Uiso 0.679(7) 1 calc R U P A 1
H77B H 0.489089 0.549120 0.460831 0.111 Uiso 0.679(7) 1 calc R U P A 1
H77C H 0.510524 0.573031 0.409042 0.111 Uiso 0.679(7) 1 calc R U P A 1
C78A C 0.46202(11) 0.6626(4) 0.3880(3) 0.0749(17) Uani 0.679(7) 1 d . U P A 1
H78A H 0.477137 0.710185 0.381616 0.112 Uiso 0.679(7) 1 calc R U P A 1
H78B H 0.455224 0.669969 0.428813 0.112 Uiso 0.679(7) 1 calc R U P A 1
H78C H 0.447425 0.678141 0.359675 0.112 Uiso 0.679(7) 1 calc R U P A 1
C76B C 0.4989(3) 0.4675(13) 0.3807(8) 0.108(5) Uani 0.321(7) 1 d . U P A 2
H76D H 0.515719 0.506635 0.376669 0.162 Uiso 0.321(7) 1 calc R U P A 2
H76E H 0.497547 0.417580 0.348164 0.162 Uiso 0.321(7) 1 calc R U P A 2
H76F H 0.498823 0.431352 0.419049 0.162 Uiso 0.321(7) 1 calc R U P A 2
C77B C 0.4754(3) 0.6227(10) 0.4249(5) 0.077(4) Uani 0.321(7) 1 d . U P A 2
H77D H 0.489107 0.673239 0.413272 0.115 Uiso 0.321(7) 1 calc R U P A 2
H77E H 0.481133 0.588261 0.461664 0.115 Uiso 0.321(7) 1 calc R U P A 2
H77F H 0.458023 0.657380 0.431732 0.115 Uiso 0.321(7) 1 calc R U P A 2
C78B C 0.4702(3) 0.5958(11) 0.3187(5) 0.076(3) Uani 0.321(7) 1 d . U P A 2
H78D H 0.469015 0.542565 0.287979 0.114 Uiso 0.321(7) 1 calc R U P A 2
H78E H 0.486334 0.638098 0.311505 0.114 Uiso 0.321(7) 1 calc R U P A 2
H78F H 0.453967 0.638966 0.317176 0.114 Uiso 0.321(7) 1 calc R U P A 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 O3 1.6603(13) . ?
P1 O24 1.6623(13) . ?
P1 N10 1.7384(16) . ?
P1 N17 1.7391(16) . ?
P1 P2 2.2282(7) . ?
P2 O62 1.6545(14) . ?
P2 O41 1.6615(16) . ?
P2 N48 1.7348(16) . ?
P2 N55 1.7359(19) . ?
O3 C4 1.379(2) . ?
C5 C4 1.385(3) . ?
C5 C6 1.403(3) . ?
C5 C25 1.535(3) . ?
C4 C9 1.393(3) . ?
C6 C7 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C29 1.534(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 N10 1.403(2) . ?
N10 C11 1.399(2) . ?
C11 C12 1.388(3) . ?
C11 C16 1.406(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 N17 1.402(2) . ?
N17 C18 1.409(2) . ?
C18 C19 1.381(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C33 1.539(3) . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C37 1.531(3) . ?
C23 O24 1.377(2) . ?
C25 C26 1.528(3) . ?
C25 C28 1.537(3) . ?
C25 C27 1.538(3) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(3) . ?
C29 C32 1.528(3) . ?
C29 C31 1.539(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.523(4) . ?
C33 C36 1.538(3) . ?
C33 C34 1.538(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 1.531(3) . ?
C37 C39 1.533(3) . ?
C37 C40 1.538(3) . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O41 C42 1.380(2) . ?
C42 C43 1.381(3) . ?
C42 C47 1.391(3) . ?
C43 C44 1.401(3) . ?
C43 C63 1.541(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 C67 1.543(3) . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 N48 1.405(3) . ?
N48 C49 1.396(3) . ?
C49 C50 1.387(3) . ?
C49 C54 1.405(3) . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(3) . ?
C53 H53 0.9500 . ?
C54 N55 1.403(2) . ?
N55 C56 1.410(3) . ?
C56 C57 1.382(3) . ?
C56 C61 1.389(3) . ?
C57 C58 1.405(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.396(4) . ?
C58 C75 1.537(4) . ?
C59 C60 1.404(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(3) . ?
C60 C71 1.530(3) . ?
C61 O62 1.373(3) . ?
C63 C64 1.524(4) . ?
C63 C66 1.533(3) . ?
C63 C65 1.535(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C70 1.530(5) . ?
C67 C69 1.531(4) . ?
C67 C68 1.536(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C74 1.528(3) . ?
C71 C73 1.536(3) . ?
C71 C72 1.541(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77B 1.450(12) . ?
C75 C78B 1.469(12) . ?
C75 C77A 1.490(5) . ?
C75 C76A 1.530(5) . ?
C75 C78A 1.600(7) . ?
C75 C76B 1.677(14) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?

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
O3 P1 O24 84.64(6) . . ?
O3 P1 N10 89.11(7) . . ?
O24 P1 N10 157.48(8) . . ?
O3 P1 N17 153.19(8) . . ?
O24 P1 N17 88.87(7) . . ?
N10 P1 N17 87.02(7) . . ?
O3 P1 P2 108.00(5) . . ?
O24 P1 P2 103.14(5) . . ?
N10 P1 P2 99.36(6) . . ?
N17 P1 P2 98.80(6) . . ?
O62 P2 O41 84.86(7) . . ?
O62 P2 N48 152.94(8) . . ?
O41 P2 N48 88.70(8) . . ?
O62 P2 N55 88.82(8) . . ?
O41 P2 N55 156.92(9) . . ?
N48 P2 N55 86.90(8) . . ?
O62 P2 P1 107.62(6) . . ?
O41 P2 P1 102.32(6) . . ?
N48 P2 P1 99.43(6) . . ?
N55 P2 P1 100.75(7) . . ?
C4 O3 P1 115.33(11) . . ?
C4 C5 C6 115.16(18) . . ?
C4 C5 C25 122.18(17) . . ?
C6 C5 C25 122.66(18) . . ?
O3 C4 C5 124.70(17) . . ?
O3 C4 C9 112.46(16) . . ?
C5 C4 C9 122.80(18) . . ?
C7 C6 C5 123.68(19) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C6 118.67(18) . . ?
C8 C7 C29 118.38(18) . . ?
C6 C7 C29 122.94(18) . . ?
C9 C8 C7 119.15(18) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 120.25(18) . . ?
C8 C9 N10 130.51(17) . . ?
C4 C9 N10 109.24(16) . . ?
C11 N10 C9 127.50(16) . . ?
C11 N10 P1 115.82(12) . . ?
C9 N10 P1 113.28(12) . . ?
C12 C11 N10 128.76(17) . . ?
C12 C11 C16 120.37(17) . . ?
N10 C11 C16 110.80(15) . . ?
C11 C12 C13 118.68(18) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 121.01(18) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.79(18) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.78(18) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 N17 129.06(17) . . ?
C15 C16 C11 120.35(17) . . ?
N17 C16 C11 110.51(16) . . ?
C16 N17 C18 128.85(16) . . ?
C16 N17 P1 115.82(12) . . ?
C18 N17 P1 113.57(12) . . ?
C19 C18 C23 120.05(18) . . ?
C19 C18 N17 131.39(17) . . ?
C23 C18 N17 108.51(16) . . ?
C18 C19 C20 119.08(18) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 118.85(19) . . ?
C21 C20 C33 122.47(19) . . ?
C19 C20 C33 118.68(18) . . ?
C20 C21 C22 123.75(19) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 114.98(17) . . ?
C23 C22 C37 121.31(17) . . ?
C21 C22 C37 123.68(18) . . ?
O24 C23 C22 123.94(16) . . ?
O24 C23 C18 113.03(16) . . ?
C22 C23 C18 122.99(17) . . ?
C23 O24 P1 115.10(11) . . ?
C26 C25 C5 111.85(17) . . ?
C26 C25 C28 108.4(2) . . ?
C5 C25 C28 109.03(17) . . ?
C26 C25 C27 107.91(19) . . ?
C5 C25 C27 110.22(18) . . ?
C28 C25 C27 109.41(19) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 108.32(19) . . ?
C30 C29 C7 112.05(18) . . ?
C32 C29 C7 109.4(2) . . ?
C30 C29 C31 107.8(2) . . ?
C32 C29 C31 109.6(2) . . ?
C7 C29 C31 109.60(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 107.3(2) . . ?
C35 C33 C34 110.4(2) . . ?
C36 C33 C34 108.3(2) . . ?
C35 C33 C20 109.6(2) . . ?
C36 C33 C20 112.03(19) . . ?
C34 C33 C20 109.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 C38 111.33(17) . . ?
C22 C37 C39 110.63(17) . . ?
C38 C37 C39 108.03(17) . . ?
C22 C37 C40 108.88(16) . . ?
C38 C37 C40 108.10(18) . . ?
C39 C37 C40 109.84(17) . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 O41 P2 115.42(13) . . ?
O41 C42 C43 123.65(19) . . ?
O41 C42 C47 112.57(19) . . ?
C43 C42 C47 123.72(19) . . ?
C42 C43 C44 114.8(2) . . ?
C42 C43 C63 121.85(19) . . ?
C44 C43 C63 123.3(2) . . ?
C45 C44 C43 123.2(2) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 C67 119.0(2) . . ?
C44 C45 C67 121.6(2) . . ?
C47 C46 C45 119.1(2) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C42 119.5(2) . . ?
C46 C47 N48 131.7(2) . . ?
C42 C47 N48 108.80(17) . . ?
C49 N48 C47 130.24(17) . . ?
C49 N48 P2 115.45(14) . . ?
C47 N48 P2 113.84(14) . . ?
C50 C49 N48 129.3(2) . . ?
C50 C49 C54 119.5(2) . . ?
N48 C49 C54 111.22(17) . . ?
C49 C50 C51 119.3(2) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.1(2) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 N55 129.3(2) . . ?
C53 C54 C49 120.84(18) . . ?
N55 C54 C49 109.87(19) . . ?
C54 N55 C56 128.89(18) . . ?
C54 N55 P2 115.87(14) . . ?
C56 N55 P2 113.71(14) . . ?
C57 C56 C61 120.72(19) . . ?
C57 C56 N55 130.9(2) . . ?
C61 C56 N55 108.4(2) . . ?
C56 C57 C58 118.7(2) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C59 C58 C57 118.5(2) . . ?
C59 C58 C75 122.7(2) . . ?
C57 C58 C75 118.9(2) . . ?
C58 C59 C60 124.1(2) . . ?
C58 C59 H59 117.9 . . ?
C60 C59 H59 117.9 . . ?
C61 C60 C59 114.6(2) . . ?
C61 C60 C71 121.5(2) . . ?
C59 C60 C71 123.82(19) . . ?
O62 C61 C60 123.8(2) . . ?
O62 C61 C56 113.04(17) . . ?
C60 C61 C56 123.0(2) . . ?
C61 O62 P2 115.58(13) . . ?
C64 C63 C66 109.6(2) . . ?
C64 C63 C65 107.8(2) . . ?
C66 C63 C65 108.7(2) . . ?
C64 C63 C43 109.6(2) . . ?
C66 C63 C43 109.70(18) . . ?
C65 C63 C43 111.35(19) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C70 C67 C69 107.9(3) . . ?
C70 C67 C68 110.5(2) . . ?
C69 C67 C68 108.4(3) . . ?
C70 C67 C45 109.1(3) . . ?
C69 C67 C45 112.2(2) . . ?
C68 C67 C45 108.7(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C74 C71 C60 110.42(19) . . ?
C74 C71 C73 108.0(2) . . ?
C60 C71 C73 111.6(2) . . ?
C74 C71 C72 109.9(2) . . ?
C60 C71 C72 109.08(19) . . ?
C73 C71 C72 107.8(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77B C75 C78B 112.0(8) . . ?
C77A C75 C76A 109.6(3) . . ?
C77B C75 C58 112.8(5) . . ?
C78B C75 C58 111.3(5) . . ?
C77A C75 C58 111.9(3) . . ?
C76A C75 C58 113.0(3) . . ?
C77A C75 C78A 106.6(4) . . ?
C76A C75 C78A 106.3(4) . . ?
C58 C75 C78A 109.0(3) . . ?
C77B C75 C76B 108.1(8) . . ?
C78B C75 C76B 110.9(9) . . ?
C58 C75 C76B 101.3(6) . . ?
C75 C76A H76A 109.5 . . ?
C75 C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75 C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75 C77A H77A 109.5 . . ?
C75 C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C75 C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C75 C78A H78A 109.5 . . ?
C75 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C75 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C75 C76B H76D 109.5 . . ?
C75 C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C75 C77B H77D 109.5 . . ?
C75 C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C75 C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C75 C78B H78D 109.5 . . ?
C75 C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C75 C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.054




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rom219_sq
_database_code_depnum_ccdc_archive 'CCDC 2122220'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C136 H176 K4 N8 O12 P4, C6 H14'
_chemical_formula_sum            'C142 H190 K4 N8 O12 P4'
_chemical_formula_weight         2481.29

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4664(8)
_cell_length_b                   33.4388(14)
_cell_length_c                   26.6896(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.2220(10)
_cell_angle_gamma                90
_cell_volume                     15464.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    211335
_cell_measurement_theta_min      1.440
_cell_measurement_theta_max      25.744

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             5320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            211335
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         25.744
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29478
_reflns_number_gt                20079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 The structure contains additional 2 molecules of disordered
 n-hexane solvent, which could not be modelled by discrete atoms. 
 Their contribution was subtracted from the diffraction
 pattern by the Squeeze technique, using the PLATON software 
(Spek, 2009).

 One of the t-butyl fragments also reveals partial disorder.
;

_computing_data_collection       'Apex3, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+12.6487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29478
_refine_ls_number_parameters     1595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_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 0.61115(4) 0.60170(2) 0.80239(3) 0.02688(16) Uani 1 1 d . . . . .
O2 O 0.58951(10) 0.55562(5) 0.78290(7) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.51161(15) 0.54658(8) 0.77553(10) 0.0274(6) Uani 1 1 d . . . . .
C4 C 0.48210(16) 0.51122(8) 0.75384(10) 0.0282(6) Uani 1 1 d . . . . .
C5 C 0.40171(16) 0.50679(8) 0.75176(10) 0.0324(7) Uani 1 1 d . . . . .
H5 H 0.378804 0.483036 0.737207 0.039 Uiso 1 1 calc R U . . .
C7 C 0.38692(16) 0.57013(9) 0.79142(11) 0.0358(7) Uani 1 1 d . . . . .
H7 H 0.355481 0.589977 0.804079 0.043 Uiso 1 1 calc R U . . .
C6 C 0.35389(17) 0.53514(9) 0.76975(11) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.46596(16) 0.57560(8) 0.79427(10) 0.0294(6) Uani 1 1 d . . . . .
C9 C 0.53412(17) 0.47906(8) 0.73531(11) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.58300(19) 0.49671(9) 0.69703(11) 0.0409(7) Uani 1 1 d . . . . .
H10A H 0.614662 0.475587 0.684634 0.061 Uiso 1 1 calc R U . . .
H10B H 0.616593 0.517674 0.713310 0.061 Uiso 1 1 calc R U . . .
H10C H 0.549041 0.508183 0.668632 0.061 Uiso 1 1 calc R U . . .
C11 C 0.48745(19) 0.44434(9) 0.70985(13) 0.0456(8) Uani 1 1 d . . . . .
H11A H 0.452688 0.454377 0.680900 0.068 Uiso 1 1 calc R U . . .
H11B H 0.457081 0.431840 0.734081 0.068 Uiso 1 1 calc R U . . .
H11C H 0.522638 0.424528 0.698245 0.068 Uiso 1 1 calc R U . . .
C12 C 0.58740(19) 0.46222(9) 0.78086(12) 0.0441(8) Uani 1 1 d . . . . .
H12A H 0.619634 0.440918 0.769435 0.066 Uiso 1 1 calc R U . . .
H12B H 0.555988 0.451374 0.805626 0.066 Uiso 1 1 calc R U . . .
H12C H 0.620449 0.483652 0.796492 0.066 Uiso 1 1 calc R U . . .
C13 C 0.26695(18) 0.52710(10) 0.76862(14) 0.0467(8) Uani 1 1 d . . . . .
C14 C 0.2368(2) 0.49949(15) 0.7251(2) 0.0940(17) Uani 1 1 d . . . . .
H14A H 0.180273 0.499085 0.721332 0.141 Uiso 1 1 calc R U . . .
H14B H 0.256587 0.472378 0.732193 0.141 Uiso 1 1 calc R U . . .
H14C H 0.254194 0.509248 0.693799 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2535(2) 0.50863(15) 0.8186(2) 0.0937(16) Uani 1 1 d . . . . .
H15A H 0.198183 0.504099 0.818931 0.141 Uiso 1 1 calc R U . . .
H15B H 0.272743 0.526762 0.846181 0.141 Uiso 1 1 calc R U . . .
H15C H 0.281041 0.483075 0.822978 0.141 Uiso 1 1 calc R U . . .
C16 C 0.22117(19) 0.56578(11) 0.76140(17) 0.0655(11) Uani 1 1 d . . . . .
H16A H 0.233862 0.579505 0.731068 0.098 Uiso 1 1 calc R U . . .
H16B H 0.234293 0.583046 0.790899 0.098 Uiso 1 1 calc R U . . .
H16C H 0.165851 0.559717 0.757582 0.098 Uiso 1 1 calc R U . . .
N17 N 0.51280(13) 0.60647(7) 0.81480(9) 0.0303(5) Uani 1 1 d . . . . .
C18 C 0.50290(17) 0.63192(8) 0.85480(11) 0.0326(7) Uani 1 1 d . . . . .
C19 C 0.43598(18) 0.64778(9) 0.86945(12) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.386958 0.640731 0.852138 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4418(2) 0.67427(9) 0.91004(13) 0.0459(8) Uani 1 1 d . . . . .
H20 H 0.396086 0.684693 0.920942 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5123(2) 0.68564(9) 0.93465(13) 0.0467(8) Uani 1 1 d . . . . .
H21 H 0.514880 0.704498 0.961438 0.056 Uiso 1 1 calc R U . . .
C23 C 0.57486(17) 0.64224(8) 0.88161(10) 0.0315(6) Uani 1 1 d . . . . .
C22 C 0.57960(18) 0.66974(8) 0.92058(11) 0.0365(7) Uani 1 1 d . . . . .
H22 H 0.628406 0.677614 0.937469 0.044 Uiso 1 1 calc R U . . .
N24 N 0.63521(13) 0.62295(7) 0.86160(8) 0.0294(5) Uani 1 1 d . . . . .
C25 C 0.70558(16) 0.61025(8) 0.88723(10) 0.0290(6) Uani 1 1 d . . . . .
C26 C 0.73315(18) 0.61302(8) 0.93816(11) 0.0352(7) Uani 1 1 d . . . . .
H26 H 0.704325 0.626577 0.960857 0.042 Uiso 1 1 calc R U . . .
C27 C 0.80438(19) 0.59540(9) 0.95546(11) 0.0391(7) Uani 1 1 d . . . . .
C29 C 0.81763(17) 0.57165(8) 0.86947(11) 0.0330(7) Uani 1 1 d . . . . .
C28 C 0.84513(19) 0.57600(9) 0.92118(11) 0.0393(7) Uani 1 1 d . . . . .
H28 H 0.894202 0.565060 0.933214 0.047 Uiso 1 1 calc R U . . .
C30 C 0.74591(16) 0.58894(8) 0.85437(10) 0.0289(6) Uani 1 1 d . . . . .
O31 O 0.70610(10) 0.58634(5) 0.80696(7) 0.0291(4) Uani 1 1 d . . . . .
C32 C 0.8328(2) 0.59637(10) 1.01262(12) 0.0509(9) Uani 1 1 d . . . . .
C33 C 0.8287(2) 0.63897(10) 1.03214(12) 0.0550(10) Uani 1 1 d . . . . .
H33A H 0.860340 0.656493 1.013664 0.083 Uiso 1 1 calc R U . . .
H33B H 0.848077 0.639667 1.068221 0.083 Uiso 1 1 calc R U . . .
H33C H 0.775023 0.648195 1.027117 0.083 Uiso 1 1 calc R U . . .
C34 C 0.7795(3) 0.56909(12) 1.03964(13) 0.0730(13) Uani 1 1 d . . . . .
H34A H 0.726237 0.578835 1.032997 0.109 Uiso 1 1 calc R U . . .
H34B H 0.796213 0.569467 1.076084 0.109 Uiso 1 1 calc R U . . .
H34C H 0.782117 0.541687 1.026964 0.109 Uiso 1 1 calc R U . . .
C35 C 0.9155(3) 0.58193(12) 1.02439(14) 0.0726(13) Uani 1 1 d . . . . .
H35A H 0.918692 0.553853 1.014328 0.109 Uiso 1 1 calc R U . . .
H35B H 0.932133 0.584445 1.060712 0.109 Uiso 1 1 calc R U . . .
H35C H 0.949099 0.598167 1.005731 0.109 Uiso 1 1 calc R U . . .
C36 C 0.86065(17) 0.54834(9) 0.83245(11) 0.0372(7) Uani 1 1 d . . . . .
C37 C 0.8136(2) 0.51074(9) 0.81523(13) 0.0459(8) Uani 1 1 d . . . . .
H37A H 0.762535 0.518707 0.798756 0.069 Uiso 1 1 calc R U . . .
H37B H 0.807682 0.493992 0.844628 0.069 Uiso 1 1 calc R U . . .
H37C H 0.840561 0.495606 0.791337 0.069 Uiso 1 1 calc R U . . .
C38 C 0.9414(2) 0.53542(11) 0.85735(13) 0.0555(9) Uani 1 1 d . . . . .
H38A H 0.967748 0.520719 0.832782 0.083 Uiso 1 1 calc R U . . .
H38B H 0.936045 0.518174 0.886401 0.083 Uiso 1 1 calc R U . . .
H38C H 0.971546 0.559176 0.868701 0.083 Uiso 1 1 calc R U . . .
C39 C 0.87151(18) 0.57378(9) 0.78617(12) 0.0397(7) Uani 1 1 d . . . . .
H39C H 0.914700 0.560100 0.763600 0.060 Uiso 1 1 d . U . . .
H39B H 0.818100 0.575800 0.761900 0.060 Uiso 1 1 d . U . . .
H39A H 0.891700 0.601900 0.795700 0.060 Uiso 1 1 d . U . . .
K40 K 0.75865(3) 0.65332(2) 0.75439(2) 0.03025(14) Uani 1 1 d . . . . .
O41 O 0.61162(10) 0.62987(5) 0.75879(7) 0.0288(4) Uani 1 1 d . . . . .
P42 P 0.74328(4) 0.64029(2) 0.60957(3) 0.02626(16) Uani 1 1 d . . . . .
C45 C 0.95061(16) 0.59738(9) 0.64371(12) 0.0393(7) Uani 1 1 d . . . . .
C44 C 0.87193(15) 0.60296(8) 0.63223(11) 0.0314(6) Uani 1 1 d . . . . .
O43 O 0.83862(10) 0.63916(5) 0.61623(7) 0.0326(5) Uani 1 1 d . . . . .
C46 C 0.97334(16) 0.55828(9) 0.65650(12) 0.0399(7) Uani 1 1 d . . . . .
H46 H 1.026847 0.553212 0.665379 0.048 Uiso 1 1 calc R U . . .
C47 C 0.92274(16) 0.52636(9) 0.65705(11) 0.0338(7) Uani 1 1 d . . . . .
C49 C 0.81928(15) 0.57199(8) 0.63176(10) 0.0282(6) Uani 1 1 d . . . . .
C48 C 0.84402(16) 0.53347(8) 0.64457(10) 0.0313(6) Uani 1 1 d . . . . .
H48 H 0.807854 0.512275 0.644822 0.038 Uiso 1 1 calc R U . . .
C50 C 1.00806(18) 0.63189(11) 0.64033(17) 0.0586(11) Uani 1 1 d . . . . .
C51 C 0.9942(2) 0.66286(12) 0.6809(2) 0.0828(15) Uani 1 1 d . . . . .
H51A H 1.028868 0.685682 0.679007 0.124 Uiso 1 1 calc R U . . .
H51B H 1.004293 0.650546 0.714441 0.124 Uiso 1 1 calc R U . . .
H51C H 0.940501 0.672048 0.675217 0.124 Uiso 1 1 calc R U . . .
C52 C 0.9967(2) 0.65044(14) 0.5876(2) 0.0860(15) Uani 1 1 d . . . . .
H52A H 1.005852 0.630129 0.562520 0.129 Uiso 1 1 calc R U . . .
H52B H 1.033077 0.672577 0.586081 0.129 Uiso 1 1 calc R U . . .
H52C H 0.943737 0.660504 0.580231 0.129 Uiso 1 1 calc R U . . .
C53 C 1.0915(2) 0.61715(12) 0.6499(2) 0.0782(14) Uani 1 1 d . . . . .
H53A H 1.099174 0.595635 0.626137 0.117 Uiso 1 1 calc R U . . .
H53B H 1.102164 0.607065 0.684576 0.117 Uiso 1 1 calc R U . . .
H53C H 1.126596 0.639317 0.645223 0.117 Uiso 1 1 calc R U . . .
C54 C 0.95431(18) 0.48435(9) 0.67109(12) 0.0420(8) Uani 1 1 d . . . . .
C55 C 0.9934(2) 0.48436(12) 0.72624(13) 0.0590(10) Uani 1 1 d . . . . .
H55A H 1.016167 0.458021 0.734525 0.089 Uiso 1 1 calc R U . . .
H55B H 0.954881 0.490291 0.748912 0.089 Uiso 1 1 calc R U . . .
H55C H 1.033976 0.504763 0.730328 0.089 Uiso 1 1 calc R U . . .
C56 C 1.0155(2) 0.47289(11) 0.63778(14) 0.0545(9) Uani 1 1 d . . . . .
H56A H 0.992691 0.473066 0.602297 0.082 Uiso 1 1 calc R U . . .
H56B H 1.035066 0.446065 0.646942 0.082 Uiso 1 1 calc R U . . .
H56C H 1.058035 0.492157 0.642652 0.082 Uiso 1 1 calc R U . . .
C57 C 0.8912(2) 0.45297(10) 0.66662(16) 0.0584(10) Uani 1 1 d . . . . .
H57A H 0.867876 0.450975 0.631347 0.088 Uiso 1 1 calc R U . . .
H57B H 0.851655 0.460577 0.687802 0.088 Uiso 1 1 calc R U . . .
H57C H 0.913347 0.427053 0.677813 0.088 Uiso 1 1 calc R U . . .
N58 N 0.74577(12) 0.58665(6) 0.61548(8) 0.0270(5) Uani 1 1 d . . . . .
C59 C 0.68349(14) 0.56690(8) 0.58880(10) 0.0246(6) Uani 1 1 d . . . . .
C60 C 0.66004(15) 0.52752(8) 0.59112(10) 0.0289(6) Uani 1 1 d . . . . .
H60 H 0.689712 0.508916 0.612338 0.035 Uiso 1 1 calc R U . . .
C61 C 0.59217(16) 0.51553(8) 0.56183(10) 0.0306(6) Uani 1 1 d . . . . .
H61 H 0.576400 0.488369 0.562534 0.037 Uiso 1 1 calc R U . . .
C62 C 0.54737(16) 0.54258(8) 0.53174(10) 0.0293(6) Uani 1 1 d . . . . .
H62 H 0.500581 0.533942 0.512821 0.035 Uiso 1 1 calc R U . . .
C63 C 0.57018(15) 0.58223(8) 0.52894(10) 0.0266(6) Uani 1 1 d . . . . .
H63 H 0.539242 0.600935 0.508663 0.032 Uiso 1 1 calc R U . . .
C64 C 0.63918(15) 0.59382(8) 0.55647(10) 0.0241(6) Uani 1 1 d . . . . .
N65 N 0.67159(12) 0.63222(6) 0.55935(8) 0.0258(5) Uani 1 1 d . . . . .
C66 C 0.67180(15) 0.65917(8) 0.51907(10) 0.0271(6) Uani 1 1 d . . . . .
C67 C 0.63970(16) 0.65491(8) 0.46952(10) 0.0301(6) Uani 1 1 d . . . . .
H67 H 0.608133 0.632504 0.459232 0.036 Uiso 1 1 calc R U . . .
C68 C 0.65454(18) 0.68422(9) 0.43470(11) 0.0355(7) Uani 1 1 d . . . . .
C69 C 0.69903(19) 0.71716(9) 0.45197(12) 0.0412(8) Uani 1 1 d . . . . .
H69 H 0.706744 0.737615 0.428415 0.049 Uiso 1 1 calc R U . . .
C70 C 0.73310(18) 0.72193(9) 0.50199(12) 0.0368(7) Uani 1 1 d . . . . .
C71 C 0.71920(16) 0.69122(8) 0.53473(10) 0.0299(6) Uani 1 1 d . . . . .
O72 O 0.75230(11) 0.68736(5) 0.58391(7) 0.0313(4) Uani 1 1 d . . . . .
C73 C 0.6257(2) 0.68015(10) 0.37818(11) 0.0447(8) Uani 1 1 d . . . . .
C74 C 0.5749(2) 0.64316(10) 0.36706(12) 0.0545(9) Uani 1 1 d . . . . .
H74A H 0.554409 0.642742 0.331159 0.082 Uiso 1 1 calc R U . . .
H74B H 0.532090 0.644015 0.387484 0.082 Uiso 1 1 calc R U . . .
H74C H 0.605745 0.619032 0.375407 0.082 Uiso 1 1 calc R U . . .
C75 C 0.6967(2) 0.67564(12) 0.34965(13) 0.0615(11) Uani 1 1 d . . . . .
H75A H 0.679633 0.673260 0.313360 0.092 Uiso 1 1 calc R U . . .
H75B H 0.725528 0.651609 0.361539 0.092 Uiso 1 1 calc R U . . .
H75C H 0.729915 0.699174 0.355910 0.092 Uiso 1 1 calc R U . . .
C76 C 0.5789(2) 0.71703(10) 0.35911(13) 0.0574(10) Uani 1 1 d . . . . .
H76A H 0.560761 0.713898 0.323053 0.086 Uiso 1 1 calc R U . . .
H76B H 0.611449 0.740906 0.364201 0.086 Uiso 1 1 calc R U . . .
H76C H 0.534405 0.719888 0.377860 0.086 Uiso 1 1 calc R U . . .
C77 C 0.7860(2) 0.75731(10) 0.51882(13) 0.0496(9) Uani 1 1 d . . . . .
C78 C 0.7657(2) 0.77571(9) 0.56777(12) 0.0454(8) Uani 1 1 d . . . . .
H78A H 0.794590 0.800636 0.574661 0.068 Uiso 1 1 calc R U . . .
H78B H 0.779133 0.756938 0.595691 0.068 Uiso 1 1 calc R U . . .
H78C H 0.710205 0.781366 0.564406 0.068 Uiso 1 1 calc R U . . .
C79 C 0.7780(3) 0.79069(12) 0.47862(16) 0.0836(15) Uani 1 1 d . . . . .
H79A H 0.790448 0.779942 0.446444 0.125 Uiso 1 1 calc R U . . .
H79B H 0.813618 0.812549 0.489582 0.125 Uiso 1 1 calc R U . . .
H79C H 0.724942 0.800799 0.474277 0.125 Uiso 1 1 calc R U . . .
C80 C 0.8688(2) 0.74198(13) 0.52714(18) 0.0821(15) Uani 1 1 d . . . . .
H80A H 0.881770 0.729741 0.495928 0.123 Uiso 1 1 calc R U . . .
H80B H 0.873873 0.722007 0.554228 0.123 Uiso 1 1 calc R U . . .
H80C H 0.903945 0.764324 0.536620 0.123 Uiso 1 1 calc R U . . .
K81 K 0.57557(3) 0.61610(2) 0.66255(2) 0.03017(14) Uani 1 1 d . . . . .
O82 O 0.71354(10) 0.65225(5) 0.65757(7) 0.0290(4) Uani 1 1 d . . . . .
P83 P 0.46309(4) 0.70089(2) 0.62806(3) 0.02491(16) Uani 1 1 d . . . . .
O84 O 0.43179(10) 0.65224(5) 0.61826(6) 0.0261(4) Uani 1 1 d . . . . .
C85 C 0.41228(15) 0.64196(8) 0.56848(9) 0.0242(6) Uani 1 1 d . . . . .
C86 C 0.37189(15) 0.60785(8) 0.55149(10) 0.0265(6) Uani 1 1 d . . . . .
C87 C 0.35245(16) 0.60562(8) 0.49882(10) 0.0287(6) Uani 1 1 d . . . . .
H87 H 0.326417 0.582333 0.485282 0.034 Uiso 1 1 calc R U . . .
C88 C 0.36890(16) 0.63540(8) 0.46516(10) 0.0276(6) Uani 1 1 d . . . . .
C89 C 0.41196(16) 0.66827(8) 0.48412(10) 0.0279(6) Uani 1 1 d . . . . .
H89 H 0.425647 0.688696 0.462159 0.033 Uiso 1 1 calc R U . . .
C90 C 0.43454(15) 0.67064(8) 0.53584(10) 0.0253(6) Uani 1 1 d . . . . .
C91 C 0.34527(16) 0.57660(8) 0.58759(10) 0.0317(6) Uani 1 1 d . . . . .
C92 C 0.27925(17) 0.59502(10) 0.61303(12) 0.0421(8) Uani 1 1 d . . . . .
H92A H 0.236344 0.601940 0.587203 0.063 Uiso 1 1 calc R U . . .
H92B H 0.297773 0.619201 0.631463 0.063 Uiso 1 1 calc R U . . .
H92C H 0.261575 0.575654 0.636633 0.063 Uiso 1 1 calc R U . . .
C93 C 0.41073(17) 0.56452(9) 0.62882(11) 0.0340(7) Uani 1 1 d . . . . .
H93A H 0.455958 0.556303 0.613047 0.051 Uiso 1 1 calc R U . . .
H93B H 0.393593 0.542209 0.648464 0.051 Uiso 1 1 calc R U . . .
H93C H 0.424340 0.587337 0.651214 0.051 Uiso 1 1 calc R U . . .
C94 C 0.3167(2) 0.53822(9) 0.55981(12) 0.0458(8) Uani 1 1 d . . . . .
H94A H 0.271834 0.544365 0.535135 0.069 Uiso 1 1 calc R U . . .
H94B H 0.302060 0.518653 0.584232 0.069 Uiso 1 1 calc R U . . .
H94C H 0.357984 0.527117 0.542308 0.069 Uiso 1 1 calc R U . . .
C95 C 0.33474(17) 0.63245(8) 0.40900(10) 0.0324(7) Uani 1 1 d . . . . .
C96 C 0.3569(2) 0.66802(9) 0.37776(11) 0.0421(8) Uani 1 1 d . . . . .
H96A H 0.335973 0.664093 0.342284 0.063 Uiso 1 1 calc R U . . .
H96B H 0.413226 0.670117 0.380621 0.063 Uiso 1 1 calc R U . . .
H96C H 0.335624 0.692642 0.390378 0.063 Uiso 1 1 calc R U . . .
C97 C 0.24685(18) 0.63151(10) 0.40518(12) 0.0449(8) Uani 1 1 d . . . . .
H97A H 0.224957 0.628978 0.369673 0.067 Uiso 1 1 calc R U . . .
H97B H 0.228396 0.656313 0.419124 0.067 Uiso 1 1 calc R U . . .
H97C H 0.230759 0.608635 0.424294 0.067 Uiso 1 1 calc R U . . .
C98 C 0.3631(2) 0.59402(9) 0.38586(11) 0.0427(8) Uani 1 1 d . . . . .
H98A H 0.342422 0.592646 0.350034 0.064 Uiso 1 1 calc R U . . .
H98B H 0.345471 0.570754 0.403569 0.064 Uiso 1 1 calc R U . . .
H98C H 0.419662 0.594113 0.389209 0.064 Uiso 1 1 calc R U . . .
N99 N 0.47202(12) 0.70184(6) 0.56428(8) 0.0262(5) Uani 1 1 d . . . . .
C100 C 0.49629(15) 0.73826(8) 0.54574(10) 0.0272(6) Uani 1 1 d . . . . .
C101 C 0.52526(17) 0.74537(9) 0.50059(11) 0.0354(7) Uani 1 1 d . . . . .
H101 H 0.530567 0.724086 0.477702 0.043 Uiso 1 1 calc R U . . .
C102 C 0.54640(18) 0.78394(9) 0.48925(12) 0.0408(7) Uani 1 1 d . . . . .
H102 H 0.565664 0.789189 0.458169 0.049 Uiso 1 1 calc R U . . .
C103 C 0.53967(18) 0.81484(9) 0.52284(12) 0.0400(7) Uani 1 1 d . . . . .
H103 H 0.553081 0.841259 0.514164 0.048 Uiso 1 1 calc R U . . .
C104 C 0.51355(16) 0.80777(9) 0.56915(11) 0.0341(7) Uani 1 1 d . . . . .
H104 H 0.510823 0.828994 0.592521 0.041 Uiso 1 1 calc R U . . .
C105 C 0.49156(15) 0.76944(8) 0.58079(10) 0.0276(6) Uani 1 1 d . . . . .
N106 N 0.46625(12) 0.75443(6) 0.62446(8) 0.0260(5) Uani 1 1 d . . . . .
C107 C 0.42074(15) 0.77316(8) 0.65687(10) 0.0261(6) Uani 1 1 d . . . . .
C108 C 0.41101(15) 0.81320(8) 0.66774(10) 0.0292(6) Uani 1 1 d . . . . .
H108 H 0.440713 0.833013 0.653486 0.035 Uiso 1 1 calc R U . . .
C109 C 0.35743(16) 0.82426(8) 0.69970(10) 0.0298(6) Uani 1 1 d . . . . .
C110 C 0.31691(16) 0.79427(8) 0.72129(10) 0.0313(6) Uani 1 1 d . . . . .
H110 H 0.281601 0.801983 0.743841 0.038 Uiso 1 1 calc R U . . .
C111 C 0.32518(15) 0.75349(8) 0.71170(10) 0.0292(6) Uani 1 1 d . . . . .
C112 C 0.37771(15) 0.74431(8) 0.67854(10) 0.0265(6) Uani 1 1 d . . . . .
O113 O 0.38944(10) 0.70602(5) 0.66128(7) 0.0271(4) Uani 1 1 d . . . . .
C114 C 0.33958(17) 0.86836(9) 0.70926(11) 0.0351(7) Uani 1 1 d . . . . .
C115 C 0.3408(2) 0.87673(10) 0.76579(13) 0.0582(10) Uani 1 1 d . . . . .
H11D H 0.328632 0.904949 0.770782 0.087 Uiso 1 1 calc R U . . .
H11E H 0.392118 0.870698 0.783413 0.087 Uiso 1 1 calc R U . . .
H11F H 0.302295 0.859883 0.779333 0.087 Uiso 1 1 calc R U . . .
C116 C 0.3963(2) 0.89672(9) 0.68908(13) 0.0495(9) Uani 1 1 d . . . . .
H11G H 0.394092 0.893195 0.652478 0.074 Uiso 1 1 calc R U . . .
H11H H 0.448578 0.890924 0.705291 0.074 Uiso 1 1 calc R U . . .
H11I H 0.382711 0.924360 0.696443 0.074 Uiso 1 1 calc R U . . .
C117 C 0.2582(2) 0.87731(11) 0.68225(17) 0.0684(12) Uani 1 1 d . . . . .
H11J H 0.257185 0.872584 0.645936 0.103 Uiso 1 1 calc R U . . .
H11K H 0.245059 0.905281 0.688010 0.103 Uiso 1 1 calc R U . . .
H11L H 0.220711 0.859759 0.695627 0.103 Uiso 1 1 calc R U . . .
C118 C 0.27937(16) 0.72103(9) 0.73546(11) 0.0346(7) Uani 1 1 d . . . . .
C119 C 0.33387(19) 0.68980(10) 0.76210(13) 0.0476(8) Uani 1 1 d . . . . .
H11M H 0.363657 0.677276 0.737569 0.071 Uiso 1 1 calc R U . . .
H11N H 0.303741 0.669328 0.777170 0.071 Uiso 1 1 calc R U . . .
H11O H 0.369178 0.702747 0.788660 0.071 Uiso 1 1 calc R U . . .
C120 C 0.22537(19) 0.70000(11) 0.69379(13) 0.0500(9) Uani 1 1 d . . . . .
H12D H 0.190336 0.719671 0.675962 0.075 Uiso 1 1 calc R U . . .
H12E H 0.195245 0.679566 0.708929 0.075 Uiso 1 1 calc R U . . .
H12F H 0.256063 0.687327 0.669868 0.075 Uiso 1 1 calc R U . . .
C121 C 0.2314(2) 0.73784(11) 0.77403(14) 0.0574(10) Uani 1 1 d . . . . .
H12G H 0.196076 0.758208 0.758020 0.086 Uiso 1 1 calc R U . . .
H12H H 0.265497 0.749935 0.801896 0.086 Uiso 1 1 calc R U . . .
H12I H 0.201541 0.716257 0.787110 0.086 Uiso 1 1 calc R U . . .
O122 O 0.72161(10) 0.79889(5) 0.75977(7) 0.0296(4) Uani 1 1 d . . . . .
P123 P 0.72365(4) 0.75443(2) 0.78771(3) 0.02578(16) Uani 1 1 d . . . . .
K124 K 0.54558(3) 0.70090(2) 0.76293(2) 0.02931(14) Uani 1 1 d . . . . .
O125 O 0.64361(10) 0.77015(5) 0.81308(7) 0.0288(4) Uani 1 1 d . . . . .
C126 C 0.64831(16) 0.76728(8) 0.86480(10) 0.0267(6) Uani 1 1 d . . . . .
C127 C 0.59547(16) 0.78329(8) 0.89381(10) 0.0291(6) Uani 1 1 d . . . . .
C128 C 0.61577(16) 0.78011(8) 0.94613(11) 0.0314(6) Uani 1 1 d . . . . .
H128 H 0.580378 0.789890 0.967484 0.038 Uiso 1 1 calc R U . . .
C129 C 0.68473(16) 0.76346(8) 0.96875(10) 0.0292(6) Uani 1 1 d . . . . .
C130 C 0.73482(16) 0.74637(8) 0.93803(10) 0.0279(6) Uani 1 1 d . . . . .
H130 H 0.781512 0.734051 0.952348 0.033 Uiso 1 1 calc R U . . .
C131 C 0.71488(15) 0.74776(7) 0.88604(10) 0.0259(6) Uani 1 1 d . . . . .
C132 C 0.52193(17) 0.80489(9) 0.87019(11) 0.0361(7) Uani 1 1 d . . . . .
C133 C 0.4676(2) 0.81382(13) 0.90931(14) 0.0628(11) Uani 1 1 d . . . . .
H13A H 0.420426 0.826350 0.892665 0.094 Uiso 1 1 calc R U . . .
H13B H 0.493080 0.832007 0.934976 0.094 Uiso 1 1 calc R U . . .
H13C H 0.454476 0.788830 0.925414 0.094 Uiso 1 1 calc R U . . .
C134 C 0.5462(2) 0.84419(9) 0.84711(15) 0.0546(10) Uani 1 1 d . . . . .
H13D H 0.579847 0.838378 0.821253 0.082 Uiso 1 1 calc R U . . .
H13E H 0.574157 0.860802 0.873627 0.082 Uiso 1 1 calc R U . . .
H13F H 0.500254 0.858508 0.831702 0.082 Uiso 1 1 calc R U . . .
C135 C 0.47729(17) 0.77916(9) 0.82908(11) 0.0374(7) Uani 1 1 d . . . . .
H13G H 0.426700 0.791244 0.818582 0.056 Uiso 1 1 calc R U . . .
H13H H 0.470314 0.752246 0.842326 0.056 Uiso 1 1 calc R U . . .
H13I H 0.506237 0.777487 0.799991 0.056 Uiso 1 1 calc R U . . .
C136 C 0.70445(17) 0.76575(9) 1.02655(10) 0.0337(7) Uani 1 1 d . . . . .
C137 C 0.6429(2) 0.74315(11) 1.05193(12) 0.0509(9) Uani 1 1 d . . . . .
H13J H 0.592121 0.754998 1.041455 0.076 Uiso 1 1 calc R U . . .
H13K H 0.655078 0.745076 1.088707 0.076 Uiso 1 1 calc R U . . .
H13L H 0.642409 0.714972 1.041783 0.076 Uiso 1 1 calc R U . . .
C138 C 0.78258(18) 0.74793(9) 1.04484(11) 0.0408(7) Uani 1 1 d . . . . .
H13M H 0.782966 0.719598 1.035466 0.061 Uiso 1 1 calc R U . . .
H13N H 0.792855 0.750468 1.081647 0.061 Uiso 1 1 calc R U . . .
H13O H 0.822540 0.762172 1.029236 0.061 Uiso 1 1 calc R U . . .
C139 C 0.7064(2) 0.80997(9) 1.04230(11) 0.0425(8) Uani 1 1 d . . . . .
H13P H 0.745200 0.824138 1.025493 0.064 Uiso 1 1 calc R U . . .
H13Q H 0.719783 0.811965 1.078993 0.064 Uiso 1 1 calc R U . . .
H13R H 0.655618 0.822003 1.032462 0.064 Uiso 1 1 calc R U . . .
N140 N 0.75681(13) 0.73600(6) 0.84718(8) 0.0267(5) Uani 1 1 d . . . . .
C141 C 0.82845(15) 0.71660(8) 0.85119(10) 0.0267(6) Uani 1 1 d . . . . .
C142 C 0.85910(16) 0.68911(8) 0.88713(11) 0.0324(7) Uani 1 1 d . . . . .
H142 H 0.832177 0.682365 0.914755 0.039 Uiso 1 1 calc R U . . .
C143 C 0.92986(17) 0.67159(9) 0.88206(12) 0.0372(7) Uani 1 1 d . . . . .
H143 H 0.951825 0.653026 0.906735 0.045 Uiso 1 1 calc R U . . .
C144 C 0.96840(18) 0.68081(9) 0.84177(12) 0.0392(7) Uani 1 1 d . . . . .
H144 H 1.017028 0.668781 0.839203 0.047 Uiso 1 1 calc R U . . .
C145 C 0.93722(16) 0.70759(8) 0.80451(11) 0.0343(7) Uani 1 1 d . . . . .
H145 H 0.963717 0.713418 0.776397 0.041 Uiso 1 1 calc R U . . .
C146 C 0.86722(15) 0.72545(8) 0.80926(10) 0.0277(6) Uani 1 1 d . . . . .
N147 N 0.82245(13) 0.75098(7) 0.77651(8) 0.0288(5) Uani 1 1 d . . . . .
C148 C 0.84340(16) 0.77943(8) 0.74297(10) 0.0290(6) Uani 1 1 d . . . . .
C149 C 0.91070(17) 0.78436(9) 0.72161(11) 0.0331(7) Uani 1 1 d . . . . .
H149 H 0.951840 0.765794 0.728483 0.040 Uiso 1 1 calc R U . . .
C150 C 0.91772(18) 0.81691(9) 0.68980(11) 0.0347(7) Uani 1 1 d . . . . .
C151 C 0.85529(17) 0.84275(9) 0.67953(11) 0.0349(7) Uani 1 1 d . . . . .
H151 H 0.859904 0.864304 0.656912 0.042 Uiso 1 1 calc R U . . .
C152 C 0.78576(17) 0.83892(8) 0.70058(10) 0.0308(6) Uani 1 1 d . . . . .
C153 C 0.78275(16) 0.80647(8) 0.73286(10) 0.0292(6) Uani 1 1 d . . . . .
C154 C 0.71848(18) 0.86790(8) 0.68958(11) 0.0356(7) Uani 1 1 d . . . . .
C155 C 0.64470(18) 0.84494(10) 0.66938(13) 0.0442(8) Uani 1 1 d . . . . .
H15D H 0.601897 0.863835 0.661933 0.066 Uiso 1 1 calc R U . . .
H15E H 0.632247 0.825719 0.694869 0.066 Uiso 1 1 calc R U . . .
H15F H 0.652957 0.830630 0.638464 0.066 Uiso 1 1 calc R U . . .
C156 C 0.7332(2) 0.89899(9) 0.64992(12) 0.0468(8) Uani 1 1 d . . . . .
H15G H 0.744040 0.885389 0.619067 0.070 Uiso 1 1 calc R U . . .
H15H H 0.777483 0.915590 0.662953 0.070 Uiso 1 1 calc R U . . .
H15I H 0.687406 0.915937 0.642310 0.070 Uiso 1 1 calc R U . . .
C157 C 0.70498(19) 0.89010(9) 0.73816(12) 0.0421(8) Uani 1 1 d . . . . .
H15J H 0.661252 0.908454 0.730883 0.063 Uiso 1 1 calc R U . . .
H15K H 0.751368 0.905313 0.750818 0.063 Uiso 1 1 calc R U . . .
H15L H 0.693721 0.870687 0.763754 0.063 Uiso 1 1 calc R U . . .
C162 C 0.8961(3) 0.42463(14) 0.50778(18) 0.0925(15) Uani 1 1 d . . . . .
H16D H 0.915874 0.402780 0.488577 0.139 Uiso 1 1 calc R U . . .
H16E H 0.842718 0.418850 0.513121 0.139 Uiso 1 1 calc R U . . .
H16F H 0.928061 0.427202 0.540535 0.139 Uiso 1 1 calc R U . . .
C163 C 0.8987(3) 0.46351(15) 0.47848(18) 0.0853(14) Uani 1 1 d . . . . .
H16G H 0.866595 0.460390 0.445394 0.102 Uiso 1 1 calc R U . . .
H16H H 0.952440 0.468272 0.471895 0.102 Uiso 1 1 calc R U . . .
C164 C 0.8705(3) 0.50048(14) 0.50504(17) 0.0770(13) Uani 1 1 d . . . . .
H16I H 0.818287 0.494848 0.514038 0.092 Uiso 1 1 calc R U . . .
H16J H 0.905107 0.504773 0.536913 0.092 Uiso 1 1 calc R U . . .
C165 C 0.8672(3) 0.53927(14) 0.47416(17) 0.0754(12) Uani 1 1 d . . . . .
H16K H 0.919842 0.545374 0.466360 0.091 Uiso 1 1 calc R U . . .
H16L H 0.834408 0.534507 0.441661 0.091 Uiso 1 1 calc R U . . .
C166 C 0.8380(3) 0.57402(14) 0.49765(18) 0.0873(15) Uani 1 1 d . . . . .
H16M H 0.868474 0.578009 0.531126 0.105 Uiso 1 1 calc R U . . .
H16N H 0.783880 0.568887 0.503217 0.105 Uiso 1 1 calc R U . . .
C167 C 0.8407(3) 0.61200(16) 0.4673(2) 0.1083(19) Uani 1 1 d . . . . .
H16O H 0.808829 0.608804 0.434605 0.162 Uiso 1 1 calc R U . . .
H16P H 0.894132 0.617534 0.461836 0.162 Uiso 1 1 calc R U . . .
H16Q H 0.820925 0.634292 0.485739 0.162 Uiso 1 1 calc R U . . .
O168 O 0.68688(11) 0.72353(5) 0.75128(7) 0.0288(4) Uani 1 1 d . . . . .
O169 O 0.53597(10) 0.69268(5) 0.66279(7) 0.0291(4) Uani 1 1 d . . . . .
K170 K 0.66560(3) 0.72895(2) 0.65189(2) 0.02920(14) Uani 1 1 d . . . . .
C158 C 0.99336(18) 0.82427(9) 0.66702(12) 0.0406(7) Uani 1 1 d . . . . .
160A C 1.0644(6) 0.7959(3) 0.6885(4) 0.030(2) Uiso 0.3333 1 d . . P A 1
H16R H 1.050691 0.767877 0.681052 0.045 Uiso 0.3333 1 calc R U P A 1
H16S H 1.075891 0.799478 0.725078 0.045 Uiso 0.3333 1 calc R U P A 1
H16T H 1.109962 0.802935 0.672318 0.045 Uiso 0.3333 1 calc R U P A 1
159A C 1.0249(7) 0.8663(3) 0.6755(5) 0.051(3) Uiso 0.3333 1 d . . P A 1
H15M H 1.075422 0.868084 0.663390 0.076 Uiso 0.3333 1 calc R U P A 1
H15N H 1.030291 0.872498 0.711698 0.076 Uiso 0.3333 1 calc R U P A 1
H15O H 0.989308 0.885368 0.657069 0.076 Uiso 0.3333 1 calc R U P A 1
161A C 0.9838(6) 0.8166(4) 0.6100(4) 0.047(3) Uiso 0.3333 1 d . . P A 1
H16U H 0.942321 0.833502 0.593453 0.071 Uiso 0.3333 1 calc R U P A 1
H16V H 0.970922 0.788404 0.603425 0.071 Uiso 0.3333 1 calc R U P A 1
H16W H 1.032182 0.822963 0.596688 0.071 Uiso 0.3333 1 calc R U P A 1
160B C 1.0474(7) 0.7898(3) 0.6709(5) 0.044(3) Uiso 0.3333 1 d . . P A 2
H16X H 1.022028 0.766712 0.653320 0.065 Uiso 0.3333 1 calc R U P A 2
H16Y H 1.062374 0.783143 0.706494 0.065 Uiso 0.3333 1 calc R U P A 2
H16Z H 1.093494 0.796865 0.655282 0.065 Uiso 0.3333 1 calc R U P A 2
159B C 1.0323(6) 0.8610(3) 0.6969(4) 0.030(2) Uiso 0.3333 1 d . . P A 2
H15P H 1.080452 0.867846 0.683547 0.045 Uiso 0.3333 1 calc R U P A 2
H15Q H 1.043630 0.854179 0.732773 0.045 Uiso 0.3333 1 calc R U P A 2
H15R H 0.997223 0.883997 0.693012 0.045 Uiso 0.3333 1 calc R U P A 2
161B C 0.9763(6) 0.8377(4) 0.6111(4) 0.041(3) Uiso 0.3333 1 d . . P A 2
H111 H 0.951326 0.815782 0.590827 0.062 Uiso 0.3333 1 calc R U P A 2
H112 H 1.024728 0.844803 0.598386 0.062 Uiso 0.3333 1 calc R U P A 2
H113 H 0.941950 0.860988 0.608777 0.062 Uiso 0.3333 1 calc R U P A 2
159C C 1.0486(8) 0.8396(4) 0.7088(5) 0.069(3) Uiso 0.3333 1 d . . P A 3
H15S H 1.099843 0.841777 0.697743 0.104 Uiso 0.3333 1 calc R U P A 3
H15T H 1.050929 0.821212 0.737571 0.104 Uiso 0.3333 1 calc R U P A 3
H15U H 1.031802 0.866024 0.718998 0.104 Uiso 0.3333 1 calc R U P A 3
161C C 0.9783(9) 0.8552(5) 0.6234(6) 0.076(4) Uiso 0.3333 1 d . . P A 3
H114 H 1.026440 0.860402 0.609300 0.114 Uiso 0.3333 1 calc R U P A 3
H115 H 0.959076 0.880141 0.636484 0.114 Uiso 0.3333 1 calc R U P A 3
H116 H 0.939726 0.844464 0.596950 0.114 Uiso 0.3333 1 calc R U P A 3
160C C 1.0162(7) 0.7857(3) 0.6470(5) 0.055(3) Uiso 0.3333 1 d . . P A 3
H117 H 0.976018 0.776625 0.620436 0.083 Uiso 0.3333 1 calc R U P A 3
H118 H 1.022717 0.765924 0.674241 0.083 Uiso 0.3333 1 calc R U P A 3
H119 H 1.064939 0.788904 0.632827 0.083 Uiso 0.3333 1 calc R U P A 3


_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 O41 1.4979(19) . ?
P1 O2 1.6548(18) . ?
P1 O31 1.7258(19) . ?
P1 N24 1.735(2) . ?
P1 N17 1.797(2) . ?
P1 K40 3.4767(9) . ?
P1 K124 3.6222(9) . ?
P1 K81 3.7370(9) . ?
O2 C3 1.383(3) . ?
C3 C4 1.387(4) . ?
C3 C8 1.388(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.530(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.385(4) . ?
C7 C6 1.397(4) . ?
C7 H7 0.9500 . ?
C6 C13 1.539(4) . ?
C8 N17 1.387(3) . ?
C9 C11 1.528(4) . ?
C9 C10 1.530(4) . ?
C9 C12 1.542(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.514(5) . ?
C13 C16 1.520(5) . ?
C13 C14 1.525(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N17 C18 1.393(3) . ?
C18 C19 1.384(4) . ?
C18 C23 1.409(4) . ?
C18 K124 3.514(3) . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C23 C22 1.383(4) . ?
C23 N24 1.398(3) . ?
C22 H22 0.9500 . ?
N24 C25 1.396(4) . ?
C25 C26 1.387(4) . ?
C25 C30 1.389(4) . ?
C26 C27 1.401(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C32 1.544(4) . ?
C29 C30 1.392(4) . ?
C29 C28 1.411(4) . ?
C29 C36 1.528(4) . ?
C28 H28 0.9500 . ?
C30 O31 1.368(3) . ?
C30 K40 3.457(3) . ?
O31 K40 2.8547(19) . ?
C32 C35 1.518(5) . ?
C32 C33 1.522(5) . ?
C32 C34 1.546(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.531(4) . ?
C36 C37 1.540(4) . ?
C36 C38 1.543(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 K40 3.355(3) . ?
C39 H39C 1.1204 . ?
C39 H39B 1.0688 . ?
C39 H39A 1.0252 . ?
K40 O82 2.6055(19) . ?
K40 O168 2.6577(19) . ?
K40 O41 2.7017(19) . ?
K40 C146 3.295(3) . ?
K40 C141 3.442(3) . ?
K40 P123 3.5684(9) . ?
K40 P42 3.8653(9) . ?
K40 K170 3.9247(8) . ?
K40 H39B 2.7902 . ?
K40 H39A 2.9880 . ?
O41 K81 2.6077(19) . ?
O41 K124 2.6487(19) . ?
P42 O82 1.4959(19) . ?
P42 O43 1.6528(19) . ?
P42 O72 1.731(2) . ?
P42 N65 1.737(2) . ?
P42 N58 1.801(2) . ?
P42 K81 3.5037(9) . ?
P42 K170 3.5058(9) . ?
C45 C44 1.383(4) . ?
C45 C46 1.396(4) . ?
C45 C50 1.539(5) . ?
C44 C49 1.384(4) . ?
C44 O43 1.387(3) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C54 1.538(4) . ?
C49 C48 1.388(4) . ?
C49 N58 1.392(3) . ?
C48 H48 0.9500 . ?
C50 C52 1.529(6) . ?
C50 C53 1.529(5) . ?
C50 C51 1.540(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C57 1.515(5) . ?
C54 C56 1.522(4) . ?
C54 C55 1.543(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N58 C59 1.390(3) . ?
C59 C60 1.383(4) . ?
C59 C64 1.409(4) . ?
C59 K81 3.327(3) . ?
C60 C61 1.394(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(4) . ?
C63 H63 0.9500 . ?
C64 N65 1.402(3) . ?
C64 K81 3.255(3) . ?
N65 C66 1.403(3) . ?
N65 K81 3.443(2) . ?
C66 C67 1.377(4) . ?
C66 C71 1.386(4) . ?
C67 C68 1.397(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(4) . ?
C68 C73 1.535(4) . ?
C69 C70 1.401(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(4) . ?
C70 C77 1.534(4) . ?
C71 O72 1.372(3) . ?
O72 K170 2.8653(19) . ?
C73 C74 1.529(5) . ?
C73 C76 1.531(5) . ?
C73 C75 1.541(5) . ?
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 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.523(6) . ?
C77 C78 1.526(4) . ?
C77 C79 1.542(5) . ?
C78 K170 3.395(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
K81 O169 2.6528(19) . ?
K81 O82 2.7141(19) . ?
K81 O84 2.9015(18) . ?
K81 C93 3.380(3) . ?
K81 P83 3.5059(9) . ?
O82 K170 2.6964(19) . ?
P83 O169 1.5028(19) . ?
P83 O113 1.6605(19) . ?
P83 O84 1.7257(19) . ?
P83 N99 1.729(2) . ?
P83 N106 1.794(2) . ?
P83 K170 3.6374(9) . ?
P83 K124 3.7053(9) . ?
O84 C85 1.373(3) . ?
C85 C90 1.384(4) . ?
C85 C86 1.387(4) . ?
C86 C87 1.406(4) . ?
C86 C91 1.533(4) . ?
C87 C88 1.395(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.391(4) . ?
C88 C95 1.545(4) . ?
C89 C90 1.389(4) . ?
C89 H89 0.9500 . ?
C90 N99 1.403(3) . ?
C91 C94 1.534(4) . ?
C91 C93 1.538(4) . ?
C91 C92 1.538(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C97 1.526(4) . ?
C95 C96 1.530(4) . ?
C95 C98 1.535(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N99 C100 1.400(3) . ?
C100 C101 1.385(4) . ?
C100 C105 1.410(4) . ?
C101 C102 1.385(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.383(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.385(4) . ?
C104 H104 0.9500 . ?
C105 N106 1.391(3) . ?
N106 C107 1.395(3) . ?
C107 C108 1.385(4) . ?
C107 C112 1.393(4) . ?
C108 C109 1.393(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.393(4) . ?
C109 C114 1.535(4) . ?
C110 C111 1.398(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.387(4) . ?
C111 C118 1.532(4) . ?
C112 O113 1.385(3) . ?
C114 C116 1.518(4) . ?
C114 C115 1.532(4) . ?
C114 C117 1.539(4) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C118 C121 1.515(4) . ?
C118 C119 1.527(4) . ?
C118 C120 1.536(4) . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
O122 C153 1.383(3) . ?
O122 P123 1.6614(19) . ?
P123 O168 1.5062(18) . ?
P123 O125 1.7109(19) . ?
P123 N140 1.733(2) . ?
P123 N147 1.792(2) . ?
P123 K124 3.5775(9) . ?
P123 K170 3.7376(9) . ?
K124 O168 2.6369(19) . ?
K124 O169 2.6710(19) . ?
K124 O125 3.0838(19) . ?
K124 C135 3.452(3) . ?
K124 K170 3.9522(8) . ?
O125 C126 1.376(3) . ?
C126 C127 1.385(4) . ?
C126 C131 1.391(4) . ?
C127 C128 1.401(4) . ?
C127 C132 1.538(4) . ?
C128 C129 1.394(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.395(4) . ?
C129 C136 1.540(4) . ?
C130 C131 1.388(4) . ?
C130 H130 0.9500 . ?
C131 N140 1.399(3) . ?
C132 C133 1.526(4) . ?
C132 C135 1.529(4) . ?
C132 C134 1.534(4) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 C138 1.513(4) . ?
C136 C139 1.536(4) . ?
C136 C137 1.539(4) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 H13P 0.9800 . ?
C139 H13Q 0.9800 . ?
C139 H13R 0.9800 . ?
N140 C141 1.402(3) . ?
C141 C142 1.387(4) . ?
C141 C146 1.410(4) . ?
C142 C143 1.390(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.373(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.397(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.381(4) . ?
C145 H145 0.9500 . ?
C146 N147 1.390(3) . ?
N147 C148 1.387(3) . ?
C148 C149 1.379(4) . ?
C148 C153 1.393(4) . ?
C149 C150 1.395(4) . ?
C149 H149 0.9500 . ?
C150 C151 1.391(4) . ?
C150 C158 1.542(4) . ?
C151 C152 1.407(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.391(4) . ?
C152 C154 1.523(4) . ?
C154 C156 1.528(4) . ?
C154 C157 1.538(4) . ?
C154 C155 1.538(4) . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 H15J 0.9800 . ?
C157 H15K 0.9800 . ?
C157 H15L 0.9800 . ?
C162 C163 1.521(6) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 C164 1.536(6) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C164 C165 1.534(6) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
C165 C166 1.443(6) . ?
C165 H16K 0.9900 . ?
C165 H16L 0.9900 . ?
C166 C167 1.510(6) . ?
C166 H16M 0.9900 . ?
C166 H16N 0.9900 . ?
C167 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
O168 K170 2.6382(19) . ?
O169 K170 2.6168(19) . ?
C158 160C 1.470(12) . ?
C158 159C 1.472(13) . ?
C158 160B 1.485(11) . ?
C158 159A 1.515(12) . ?
C158 161A 1.531(11) . ?
C158 161B 1.551(11) . ?
C158 161C 1.554(14) . ?
C158 159B 1.573(10) . ?
C158 160A 1.610(10) . ?
160A H16R 0.9800 . ?
160A H16S 0.9800 . ?
160A H16T 0.9800 . ?
159A H15M 0.9800 . ?
159A H15N 0.9800 . ?
159A H15O 0.9800 . ?
161A H16U 0.9800 . ?
161A H16V 0.9800 . ?
161A H16W 0.9800 . ?
160B H16X 0.9800 . ?
160B H16Y 0.9800 . ?
160B H16Z 0.9800 . ?
159B H15P 0.9800 . ?
159B H15Q 0.9800 . ?
159B H15R 0.9800 . ?
161B H111 0.9800 . ?
161B H112 0.9800 . ?
161B H113 0.9800 . ?
159C H15S 0.9800 . ?
159C H15T 0.9800 . ?
159C H15U 0.9800 . ?
161C H114 0.9800 . ?
161C H115 0.9800 . ?
161C H116 0.9800 . ?
160C H117 0.9800 . ?
160C H118 0.9800 . ?
160C H119 0.9800 . ?

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
O41 P1 O2 111.39(10) . . ?
O41 P1 O31 98.21(10) . . ?
O2 P1 O31 85.68(9) . . ?
O41 P1 N24 115.18(11) . . ?
O2 P1 N24 133.41(11) . . ?
O31 P1 N24 86.39(10) . . ?
O41 P1 N17 100.73(11) . . ?
O2 P1 N17 87.41(10) . . ?
O31 P1 N17 161.06(11) . . ?
N24 P1 N17 85.61(11) . . ?
O41 P1 K40 47.53(7) . . ?
O2 P1 K40 119.80(7) . . ?
O31 P1 K40 54.81(6) . . ?
N24 P1 K40 91.51(8) . . ?
N17 P1 K40 142.53(8) . . ?
O41 P1 K124 39.71(7) . . ?
O2 P1 K124 135.23(7) . . ?
O31 P1 K124 123.98(7) . . ?
N24 P1 K124 85.48(8) . . ?
N17 P1 K124 72.40(8) . . ?
K40 P1 K124 70.128(19) . . ?
O41 P1 K81 32.81(7) . . ?
O2 P1 K81 78.66(7) . . ?
O31 P1 K81 98.43(6) . . ?
N24 P1 K81 147.93(8) . . ?
N17 P1 K81 97.46(8) . . ?
K40 P1 K81 66.789(18) . . ?
K124 P1 K81 65.468(18) . . ?
C3 O2 P1 115.46(16) . . ?
O2 C3 C4 123.6(2) . . ?
O2 C3 C8 113.3(2) . . ?
C4 C3 C8 123.1(3) . . ?
C3 C4 C5 115.0(2) . . ?
C3 C4 C9 122.0(2) . . ?
C5 C4 C9 122.9(2) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C13 120.6(3) . . ?
C7 C6 C13 120.6(3) . . ?
C7 C8 N17 130.9(3) . . ?
C7 C8 C3 120.1(3) . . ?
N17 C8 C3 109.0(2) . . ?
C11 C9 C10 107.9(2) . . ?
C11 C9 C4 111.9(2) . . ?
C10 C9 C4 110.4(2) . . ?
C11 C9 C12 108.0(2) . . ?
C10 C9 C12 109.6(3) . . ?
C4 C9 C12 109.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 108.8(3) . . ?
C15 C13 C14 110.3(4) . . ?
C16 C13 C14 107.0(3) . . ?
C15 C13 C6 108.4(3) . . ?
C16 C13 C6 110.8(3) . . ?
C14 C13 C6 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 N17 C18 129.3(2) . . ?
C8 N17 P1 113.03(18) . . ?
C18 N17 P1 114.16(19) . . ?
C19 C18 N17 129.9(3) . . ?
C19 C18 C23 119.6(3) . . ?
N17 C18 C23 110.5(2) . . ?
C19 C18 K124 101.91(18) . . ?
N17 C18 K124 78.97(15) . . ?
C23 C18 K124 86.54(16) . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C22 C23 N24 128.1(3) . . ?
C22 C23 C18 120.7(3) . . ?
N24 C23 C18 111.1(2) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C25 N24 C23 127.8(2) . . ?
C25 N24 P1 114.78(18) . . ?
C23 N24 P1 115.40(19) . . ?
C26 C25 C30 120.8(3) . . ?
C26 C25 N24 129.5(3) . . ?
C30 C25 N24 109.4(2) . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 C32 122.2(3) . . ?
C26 C27 C32 118.6(3) . . ?
C30 C29 C28 115.1(3) . . ?
C30 C29 C36 121.5(2) . . ?
C28 C29 C36 123.4(3) . . ?
C27 C28 C29 123.6(3) . . ?
C27 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
O31 C30 C25 112.2(2) . . ?
O31 C30 C29 125.1(2) . . ?
C25 C30 C29 122.6(3) . . ?
O31 C30 K40 53.14(12) . . ?
C25 C30 K40 104.78(17) . . ?
C29 C30 K40 109.82(18) . . ?
C30 O31 P1 114.75(16) . . ?
C30 O31 K40 104.32(15) . . ?
P1 O31 K40 95.59(8) . . ?
C35 C32 C33 108.2(3) . . ?
C35 C32 C27 112.2(3) . . ?
C33 C32 C27 109.6(3) . . ?
C35 C32 C34 109.2(3) . . ?
C33 C32 C34 109.6(3) . . ?
C27 C32 C34 108.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C39 111.0(2) . . ?
C29 C36 C37 108.8(3) . . ?
C39 C36 C37 109.2(2) . . ?
C29 C36 C38 111.2(2) . . ?
C39 C36 C38 107.7(3) . . ?
C37 C36 C38 108.9(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 K40 121.05(18) . . ?
C36 C39 H39C 111.5 . . ?
K40 C39 H39C 127.0 . . ?
C36 C39 H39B 109.7 . . ?
K40 C39 H39B 49.9 . . ?
H39C C39 H39B 107.2 . . ?
C36 C39 H39A 112.5 . . ?
K40 C39 H39A 60.6 . . ?
H39C C39 H39A 105.9 . . ?
H39B C39 H39A 109.8 . . ?
O82 K40 O168 84.18(6) . . ?
O82 K40 O41 82.45(6) . . ?
O168 K40 O41 79.08(6) . . ?
O82 K40 O31 113.63(6) . . ?
O168 K40 O31 121.92(6) . . ?
O41 K40 O31 52.04(5) . . ?
O82 K40 C146 122.42(7) . . ?
O168 K40 C146 67.06(6) . . ?
O41 K40 C146 133.64(7) . . ?
O31 K40 C146 123.94(6) . . ?
O82 K40 C39 109.55(7) . . ?
O168 K40 C39 165.44(7) . . ?
O41 K40 C39 106.88(7) . . ?
O31 K40 C39 57.92(7) . . ?
C146 K40 C39 100.42(7) . . ?
O82 K40 C141 141.94(6) . . ?
O168 K40 C141 66.52(6) . . ?
O41 K40 C141 113.25(6) . . ?
O31 K40 C141 102.64(6) . . ?
C146 K40 C141 24.04(6) . . ?
C39 K40 C141 98.99(7) . . ?
O82 K40 C30 135.74(6) . . ?
O168 K40 C30 119.88(6) . . ?
O41 K40 C30 68.41(6) . . ?
O31 K40 C30 22.54(6) . . ?
C146 K40 C30 101.66(7) . . ?
C39 K40 C30 53.43(7) . . ?
C141 K40 C30 81.64(6) . . ?
O82 K40 P1 102.30(4) . . ?
O168 K40 P1 94.68(4) . . ?
O41 K40 P1 24.14(4) . . ?
O31 K40 P1 29.61(4) . . ?
C146 K40 P1 127.68(5) . . ?
C39 K40 P1 87.27(6) . . ?
C141 K40 P1 103.75(5) . . ?
C30 K40 P1 44.27(5) . . ?
O82 K40 P123 102.72(4) . . ?
O168 K40 P123 22.46(4) . . ?
O41 K40 P123 94.05(4) . . ?
O31 K40 P123 123.03(4) . . ?
C146 K40 P123 45.80(5) . . ?
C39 K40 P123 143.29(6) . . ?
C141 K40 P123 44.44(5) . . ?
C30 K40 P123 111.59(5) . . ?
P1 K40 P123 102.74(2) . . ?
O82 K40 P42 14.60(4) . . ?
O168 K40 P42 95.46(4) . . ?
O41 K40 P42 93.66(4) . . ?
O31 K40 P42 114.64(4) . . ?
C146 K40 P42 119.38(5) . . ?
C39 K40 P42 97.36(6) . . ?
C141 K40 P42 142.50(5) . . ?
C30 K40 P42 134.31(5) . . ?
P1 K40 P42 110.55(2) . . ?
P123 K40 P42 111.31(2) . . ?
O82 K40 K170 43.15(4) . . ?
O168 K40 K170 41.99(4) . . ?
O41 K40 K170 84.53(4) . . ?
O31 K40 K170 135.85(4) . . ?
C146 K40 K170 90.16(5) . . ?
C39 K40 K170 149.95(6) . . ?
C141 K40 K170 101.75(5) . . ?
C30 K40 K170 151.40(5) . . ?
P1 K40 K170 108.40(2) . . ?
P123 K40 K170 59.616(17) . . ?
P42 K40 K170 53.485(16) . . ?
O82 K40 H39B 97.0 . . ?
O168 K40 H39B 173.1 . . ?
O41 K40 H39B 94.3 . . ?
O31 K40 H39B 51.4 . . ?
C146 K40 H39B 117.4 . . ?
C39 K40 H39B 17.0 . . ?
C141 K40 H39B 115.1 . . ?
C30 K40 H39B 54.9 . . ?
P1 K40 H39B 78.4 . . ?
P123 K40 H39B 159.4 . . ?
P42 K40 H39B 86.9 . . ?
K170 K40 H39B 140.0 . . ?
O82 K40 H39A 118.8 . . ?
O168 K40 H39A 149.5 . . ?
O41 K40 H39A 121.1 . . ?
O31 K40 H39A 69.5 . . ?
C146 K40 H39A 83.1 . . ?
C39 K40 H39A 17.4 . . ?
C141 K40 H39A 83.8 . . ?
C30 K40 H39A 58.6 . . ?
P1 K40 H39A 99.0 . . ?
P123 K40 H39A 127.1 . . ?
P42 K40 H39A 104.9 . . ?
K170 K40 H39A 149.6 . . ?
H39B K40 H39A 34.3 . . ?
P1 O41 K81 129.05(10) . . ?
P1 O41 K124 119.11(10) . . ?
K81 O41 K124 98.45(6) . . ?
P1 O41 K40 108.32(9) . . ?
K81 O41 K40 96.98(6) . . ?
K124 O41 K40 99.37(6) . . ?
O82 P42 O43 111.57(10) . . ?
O82 P42 O72 98.88(10) . . ?
O43 P42 O72 85.58(10) . . ?
O82 P42 N65 114.09(11) . . ?
O43 P42 N65 134.30(11) . . ?
O72 P42 N65 85.91(10) . . ?
O82 P42 N58 101.44(11) . . ?
O43 P42 N58 87.41(10) . . ?
O72 P42 N58 159.67(10) . . ?
N65 P42 N58 85.40(10) . . ?
O82 P42 K81 47.01(7) . . ?
O43 P42 K81 146.45(8) . . ?
O72 P42 K81 119.45(7) . . ?
N65 P42 K81 73.58(7) . . ?
N58 P42 K81 75.34(7) . . ?
O82 P42 K170 46.21(7) . . ?
O43 P42 K170 114.22(7) . . ?
O72 P42 K170 54.33(6) . . ?
N65 P42 K170 96.29(8) . . ?
N58 P42 K170 145.10(8) . . ?
K81 P42 K170 71.829(19) . . ?
O82 P42 K40 26.05(7) . . ?
O43 P42 K40 87.29(7) . . ?
O72 P42 K40 107.14(7) . . ?
N65 P42 K40 137.91(8) . . ?
N58 P42 K40 91.54(7) . . ?
K81 P42 K40 65.098(18) . . ?
K170 P42 K40 64.124(17) . . ?
C44 C45 C46 115.1(3) . . ?
C44 C45 C50 121.5(3) . . ?
C46 C45 C50 123.3(3) . . ?
C45 C44 C49 122.8(3) . . ?
C45 C44 O43 123.5(3) . . ?
C49 C44 O43 113.4(2) . . ?
C44 O43 P42 115.54(17) . . ?
C47 C46 C45 124.1(3) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C46 C47 C48 118.5(3) . . ?
C46 C47 C54 119.7(3) . . ?
C48 C47 C54 121.8(3) . . ?
C44 C49 C48 120.4(2) . . ?
C44 C49 N58 109.0(2) . . ?
C48 C49 N58 130.6(3) . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C52 C50 C53 107.2(3) . . ?
C52 C50 C45 110.4(3) . . ?
C53 C50 C45 111.3(3) . . ?
C52 C50 C51 111.2(4) . . ?
C53 C50 C51 109.3(3) . . ?
C45 C50 C51 107.5(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C54 C56 109.7(3) . . ?
C57 C54 C47 112.2(3) . . ?
C56 C54 C47 110.1(3) . . ?
C57 C54 C55 107.8(3) . . ?
C56 C54 C55 107.4(3) . . ?
C47 C54 C55 109.5(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 N58 C49 128.6(2) . . ?
C59 N58 P42 114.83(17) . . ?
C49 N58 P42 112.91(17) . . ?
C60 C59 N58 130.3(2) . . ?
C60 C59 C64 119.5(2) . . ?
N58 C59 C64 110.1(2) . . ?
C60 C59 K81 104.56(17) . . ?
N58 C59 K81 85.81(14) . . ?
C64 C59 K81 74.81(14) . . ?
C59 C60 C61 119.0(2) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 121.1(3) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 120.6(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 118.3(2) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C63 C64 N65 127.1(2) . . ?
C63 C64 C59 121.3(2) . . ?
N65 C64 C59 111.4(2) . . ?
C63 C64 K81 98.97(16) . . ?
N65 C64 K81 85.54(14) . . ?
C59 C64 K81 80.50(15) . . ?
C64 N65 C66 125.9(2) . . ?
C64 N65 P42 115.59(17) . . ?
C66 N65 P42 114.86(17) . . ?
C64 N65 K81 70.52(13) . . ?
C66 N65 K81 139.64(16) . . ?
P42 N65 K81 77.48(8) . . ?
C67 C66 C71 121.7(2) . . ?
C67 C66 N65 129.0(2) . . ?
C71 C66 N65 108.9(2) . . ?
C66 C67 C68 118.6(3) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C69 C68 C67 118.5(3) . . ?
C69 C68 C73 119.7(3) . . ?
C67 C68 C73 121.7(3) . . ?
C68 C69 C70 123.9(3) . . ?
C68 C69 H69 118.0 . . ?
C70 C69 H69 118.0 . . ?
C71 C70 C69 115.4(3) . . ?
C71 C70 C77 122.2(3) . . ?
C69 C70 C77 122.4(3) . . ?
O72 C71 C66 112.3(2) . . ?
O72 C71 C70 125.8(3) . . ?
C66 C71 C70 121.8(3) . . ?
C71 O72 P42 114.54(16) . . ?
C71 O72 K170 111.55(15) . . ?
P42 O72 K170 96.27(8) . . ?
C74 C73 C76 108.3(3) . . ?
C74 C73 C68 111.9(2) . . ?
C76 C73 C68 110.5(3) . . ?
C74 C73 C75 107.9(3) . . ?
C76 C73 C75 110.1(3) . . ?
C68 C73 C75 108.0(3) . . ?
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 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C77 C78 109.3(3) . . ?
C80 C77 C70 108.0(3) . . ?
C78 C77 C70 111.4(2) . . ?
C80 C77 C79 110.3(3) . . ?
C78 C77 C79 107.1(3) . . ?
C70 C77 C79 110.9(3) . . ?
C77 C78 K170 125.12(18) . . ?
C77 C78 H78A 109.5 . . ?
K170 C78 H78A 124.3 . . ?
C77 C78 H78B 109.5 . . ?
K170 C78 H78B 45.3 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
K170 C78 H78C 64.2 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O41 K81 O169 81.83(6) . . ?
O41 K81 O82 82.17(6) . . ?
O169 K81 O82 78.68(6) . . ?
O41 K81 O84 114.66(6) . . ?
O169 K81 O84 52.15(5) . . ?
O82 K81 O84 121.53(6) . . ?
O41 K81 C64 146.16(7) . . ?
O169 K81 C64 109.92(6) . . ?
O82 K81 C64 69.95(6) . . ?
O84 K81 C64 96.52(6) . . ?
O41 K81 C59 125.84(6) . . ?
O169 K81 C59 130.25(6) . . ?
O82 K81 C59 67.58(6) . . ?
O84 K81 C59 119.39(6) . . ?
C64 K81 C59 24.69(6) . . ?
O41 K81 C93 116.40(7) . . ?
O169 K81 C93 106.24(6) . . ?
O82 K81 C93 161.10(7) . . ?
O84 K81 C93 55.90(6) . . ?
C64 K81 C93 91.37(7) . . ?
C59 K81 C93 96.72(7) . . ?
O41 K81 N65 132.76(6) . . ?
O169 K81 N65 90.24(6) . . ?
O82 K81 N65 50.67(5) . . ?
O84 K81 N65 95.32(5) . . ?
C64 K81 N65 23.95(6) . . ?
C59 K81 N65 40.07(6) . . ?
C93 K81 N65 110.56(6) . . ?
O41 K81 P42 104.25(4) . . ?
O169 K81 P42 90.55(4) . . ?
O82 K81 P42 23.78(4) . . ?
O84 K81 P42 117.66(4) . . ?
C64 K81 P42 46.19(5) . . ?
C59 K81 P42 46.43(5) . . ?
C93 K81 P42 137.54(5) . . ?
N65 K81 P42 28.94(4) . . ?
O41 K81 P83 100.01(4) . . ?
O169 K81 P83 23.41(4) . . ?
O82 K81 P83 95.66(4) . . ?
O84 K81 P83 29.36(4) . . ?
C64 K81 P83 101.42(5) . . ?
C59 K81 P83 125.81(5) . . ?
C93 K81 P83 84.97(5) . . ?
N65 K81 P83 88.66(4) . . ?
P42 K81 P83 100.18(2) . . ?
O41 K81 P1 18.14(4) . . ?
O169 K81 P1 97.62(4) . . ?
O82 K81 P1 93.97(4) . . ?
O84 K81 P1 119.16(4) . . ?
C64 K81 P1 143.81(5) . . ?
C59 K81 P1 119.46(5) . . ?
C93 K81 P1 103.26(5) . . ?
N65 K81 P1 141.51(4) . . ?
P42 K81 P1 112.98(2) . . ?
P83 K81 P1 112.57(2) . . ?
O41 K81 K40 42.41(4) . . ?
O169 K81 K40 83.46(4) . . ?
O82 K81 K40 40.60(4) . . ?
O84 K81 K40 135.12(4) . . ?
C64 K81 K40 105.77(5) . . ?
C59 K81 K40 92.75(5) . . ?
C93 K81 K40 156.35(5) . . ?
N65 K81 K40 90.54(4) . . ?
P42 K81 K40 61.848(18) . . ?
P83 K81 K40 106.82(2) . . ?
P1 K81 K40 53.473(16) . . ?
P42 O82 K40 139.35(10) . . ?
P42 O82 K170 110.17(10) . . ?
K40 O82 K170 95.49(6) . . ?
P42 O82 K81 109.21(9) . . ?
K40 O82 K81 96.73(6) . . ?
K170 O82 K81 98.92(6) . . ?
O169 P83 O113 110.03(10) . . ?
O169 P83 O84 98.57(10) . . ?
O113 P83 O84 85.77(9) . . ?
O169 P83 N99 115.87(11) . . ?
O113 P83 N99 134.08(10) . . ?
O84 P83 N99 86.22(9) . . ?
O169 P83 N106 100.71(10) . . ?
O113 P83 N106 87.52(10) . . ?
O84 P83 N106 160.72(10) . . ?
N99 P83 N106 85.52(10) . . ?
O169 P83 K81 44.52(7) . . ?
O113 P83 K81 112.92(7) . . ?
O84 P83 K81 55.52(6) . . ?
N99 P83 K81 98.99(8) . . ?
N106 P83 K81 143.23(8) . . ?
O169 P83 K170 37.77(7) . . ?
O113 P83 K170 132.97(7) . . ?
O84 P83 K170 123.52(7) . . ?
N99 P83 K170 87.78(8) . . ?
N106 P83 K170 73.51(7) . . ?
K81 P83 K170 70.254(18) . . ?
O169 P83 K124 37.35(7) . . ?
O113 P83 K124 73.38(6) . . ?
O84 P83 K124 102.97(6) . . ?
N99 P83 K124 152.15(8) . . ?
N106 P83 K124 92.36(7) . . ?
K81 P83 K124 66.942(18) . . ?
K170 P83 K124 65.122(17) . . ?
C85 O84 P83 114.70(16) . . ?
C85 O84 K81 112.75(14) . . ?
P83 O84 K81 95.13(7) . . ?
O84 C85 C90 112.4(2) . . ?
O84 C85 C86 125.2(2) . . ?
C90 C85 C86 122.4(2) . . ?
C85 C86 C87 114.8(2) . . ?
C85 C86 C91 122.5(2) . . ?
C87 C86 C91 122.6(2) . . ?
C88 C87 C86 124.2(2) . . ?
C88 C87 H87 117.9 . . ?
C86 C87 H87 117.9 . . ?
C89 C88 C87 118.4(2) . . ?
C89 C88 C95 121.9(2) . . ?
C87 C88 C95 119.6(2) . . ?
C90 C89 C88 118.7(2) . . ?
C90 C89 H89 120.7 . . ?
C88 C89 H89 120.7 . . ?
C85 C90 C89 121.3(2) . . ?
C85 C90 N99 108.9(2) . . ?
C89 C90 N99 129.4(2) . . ?
C86 C91 C94 111.9(2) . . ?
C86 C91 C93 111.8(2) . . ?
C94 C91 C93 107.1(2) . . ?
C86 C91 C92 107.9(2) . . ?
C94 C91 C92 109.4(3) . . ?
C93 C91 C92 108.7(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 K81 126.03(17) . . ?
C91 C93 H93A 109.5 . . ?
K81 C93 H93A 63.4 . . ?
C91 C93 H93B 109.5 . . ?
K81 C93 H93B 123.6 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
K81 C93 H93C 46.1 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C97 C95 C96 107.5(2) . . ?
C97 C95 C98 109.2(2) . . ?
C96 C95 C98 108.4(2) . . ?
C97 C95 C88 109.2(2) . . ?
C96 C95 C88 112.7(2) . . ?
C98 C95 C88 109.8(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 N99 C90 126.7(2) . . ?
C100 N99 P83 115.63(17) . . ?
C90 N99 P83 115.17(17) . . ?
C101 C100 N99 128.1(2) . . ?
C101 C100 C105 120.6(3) . . ?
N99 C100 C105 111.3(2) . . ?
C100 C101 C102 119.1(3) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C103 C102 C101 120.5(3) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.9(3) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 119.2(3) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C104 C105 N106 130.4(3) . . ?
C104 C105 C100 119.6(3) . . ?
N106 C105 C100 109.9(2) . . ?
C105 N106 C107 128.6(2) . . ?
C105 N106 P83 114.83(17) . . ?
C107 N106 P83 113.02(17) . . ?
C108 C107 C112 119.7(2) . . ?
C108 C107 N106 131.2(3) . . ?
C112 C107 N106 109.0(2) . . ?
C107 C108 C109 119.6(3) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C108 C109 C110 118.5(3) . . ?
C108 C109 C114 121.5(3) . . ?
C110 C109 C114 119.9(3) . . ?
C109 C110 C111 123.8(3) . . ?
C109 C110 H110 118.1 . . ?
C111 C110 H110 118.1 . . ?
C112 C111 C110 115.1(3) . . ?
C112 C111 C118 122.0(2) . . ?
C110 C111 C118 122.9(2) . . ?
O113 C112 C111 123.7(2) . . ?
O113 C112 C107 113.1(2) . . ?
C111 C112 C107 123.1(2) . . ?
C112 O113 P83 115.46(16) . . ?
C116 C114 C115 107.9(3) . . ?
C116 C114 C109 112.7(2) . . ?
C115 C114 C109 111.2(2) . . ?
C116 C114 C117 108.5(3) . . ?
C115 C114 C117 108.8(3) . . ?
C109 C114 C117 107.7(2) . . ?
C114 C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C114 C116 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C114 C117 H11J 109.5 . . ?
C114 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C114 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C121 C118 C119 107.6(3) . . ?
C121 C118 C111 112.4(3) . . ?
C119 C118 C111 110.5(2) . . ?
C121 C118 C120 108.7(3) . . ?
C119 C118 C120 108.3(3) . . ?
C111 C118 C120 109.3(2) . . ?
C118 C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C118 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C118 C121 H12G 109.5 . . ?
C118 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C118 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C153 O122 P123 114.99(17) . . ?
O168 P123 O122 109.94(10) . . ?
O168 P123 O125 99.38(10) . . ?
O122 P123 O125 86.00(9) . . ?
O168 P123 N140 114.42(11) . . ?
O122 P123 N140 135.65(10) . . ?
O125 P123 N140 86.69(10) . . ?
O168 P123 N147 100.93(11) . . ?
O122 P123 N147 87.11(10) . . ?
O125 P123 N147 159.69(10) . . ?
N140 P123 N147 84.94(11) . . ?
O168 P123 K40 42.40(7) . . ?
O122 P123 K40 136.94(7) . . ?
O125 P123 K40 124.32(7) . . ?
N140 P123 K40 80.98(8) . . ?
N147 P123 K40 72.46(7) . . ?
O168 P123 K124 41.16(7) . . ?
O122 P123 K124 113.31(7) . . ?
O125 P123 K124 59.49(7) . . ?
N140 P123 K124 100.02(8) . . ?
N147 P123 K124 140.37(8) . . ?
K40 P123 K124 69.635(18) . . ?
O168 P123 K170 34.51(7) . . ?
O122 P123 K170 77.34(7) . . ?
O125 P123 K170 108.57(7) . . ?
N140 P123 K170 145.67(8) . . ?
N147 P123 K170 88.46(8) . . ?
K40 P123 K170 64.937(17) . . ?
K124 P123 K170 65.363(17) . . ?
O168 K124 O41 80.41(6) . . ?
O168 K124 O169 81.58(6) . . ?
O41 K124 O169 80.73(6) . . ?
O168 K124 O125 50.12(5) . . ?
O41 K124 O125 118.07(6) . . ?
O169 K124 O125 118.24(6) . . ?
O168 K124 C135 103.38(6) . . ?
O41 K124 C135 151.80(7) . . ?
O169 K124 C135 127.40(7) . . ?
O125 K124 C135 54.37(6) . . ?
O168 K124 C18 123.67(7) . . ?
O41 K124 C18 64.67(6) . . ?
O169 K124 C18 129.69(6) . . ?
O125 K124 C18 110.18(6) . . ?
C135 K124 C18 91.34(7) . . ?
O168 K124 P123 22.08(4) . . ?
O41 K124 P123 94.78(4) . . ?
O169 K124 P123 100.38(4) . . ?
O125 K124 P123 28.55(4) . . ?
C135 K124 P123 82.78(5) . . ?
C18 K124 P123 117.08(5) . . ?
O168 K124 P1 91.76(4) . . ?
O41 K124 P1 21.18(4) . . ?
O169 K124 P1 100.05(4) . . ?
O125 K124 P1 115.05(4) . . ?
C135 K124 P1 131.49(6) . . ?
C18 K124 P1 44.20(5) . . ?
P123 K124 P1 99.72(2) . . ?
O168 K124 P83 98.10(4) . . ?
O41 K124 P83 94.45(4) . . ?
O169 K124 P83 19.96(4) . . ?
O125 K124 P83 123.27(4) . . ?
C135 K124 P83 112.32(5) . . ?
C18 K124 P83 125.96(5) . . ?
P123 K124 P83 113.73(2) . . ?
P1 K124 P83 110.64(2) . . ?
O168 K124 K170 41.49(4) . . ?
O41 K124 K170 84.65(4) . . ?
O169 K124 K170 41.11(4) . . ?
O125 K124 K170 80.17(4) . . ?
C135 K124 K170 116.97(6) . . ?
C18 K124 K170 149.11(5) . . ?
P123 K124 K170 59.273(17) . . ?
P1 K124 K170 104.91(2) . . ?
P83 K124 K170 56.609(16) . . ?
O168 K124 K81 85.45(4) . . ?
O41 K124 K81 40.39(4) . . ?
O169 K124 K81 41.44(4) . . ?
O125 K124 K81 135.57(4) . . ?
C135 K124 K81 165.32(5) . . ?
C18 K124 K81 93.41(5) . . ?
P123 K124 K81 107.21(2) . . ?
P1 K124 K81 58.656(17) . . ?
P83 K124 K81 54.135(16) . . ?
K170 K124 K81 62.436(15) . . ?
O168 K124 K40 39.78(4) . . ?
O41 K124 K40 40.79(4) . . ?
O169 K124 K40 81.20(4) . . ?
O125 K124 K40 81.75(4) . . ?
C135 K124 K40 134.46(5) . . ?
C18 K124 K40 93.33(5) . . ?
P123 K124 K40 55.078(16) . . ?
P1 K124 K40 53.264(16) . . ?
P83 K124 K40 101.054(19) . . ?
K170 K124 K40 58.475(15) . . ?
K81 K124 K40 59.102(14) . . ?
C126 O125 P123 115.28(16) . . ?
C126 O125 K124 110.06(14) . . ?
P123 O125 K124 91.96(7) . . ?
O125 C126 C127 125.0(2) . . ?
O125 C126 C131 112.5(2) . . ?
C127 C126 C131 122.4(2) . . ?
C126 C127 C128 115.1(3) . . ?
C126 C127 C132 122.2(2) . . ?
C128 C127 C132 122.5(2) . . ?
C129 C128 C127 124.0(3) . . ?
C129 C128 H128 118.0 . . ?
C127 C128 H128 118.0 . . ?
C128 C129 C130 118.7(3) . . ?
C128 C129 C136 119.1(2) . . ?
C130 C129 C136 122.1(3) . . ?
C131 C130 C129 118.5(3) . . ?
C131 C130 H130 120.8 . . ?
C129 C130 H130 120.8 . . ?
C130 C131 C126 121.0(2) . . ?
C130 C131 N140 130.0(2) . . ?
C126 C131 N140 108.6(2) . . ?
C133 C132 C135 107.2(3) . . ?
C133 C132 C134 109.5(3) . . ?
C135 C132 C134 109.6(3) . . ?
C133 C132 C127 111.7(3) . . ?
C135 C132 C127 110.8(2) . . ?
C134 C132 C127 107.9(2) . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C134 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C132 C135 K124 128.02(18) . . ?
C132 C135 H13G 109.5 . . ?
K124 C135 H13G 121.6 . . ?
C132 C135 H13H 109.5 . . ?
K124 C135 H13H 63.6 . . ?
H13G C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
K124 C135 H13I 46.0 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C138 C136 C139 107.6(2) . . ?
C138 C136 C137 108.4(3) . . ?
C139 C136 C137 110.2(3) . . ?
C138 C136 C129 112.5(2) . . ?
C139 C136 C129 108.4(2) . . ?
C137 C136 C129 109.6(2) . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C136 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C136 C138 H13M 109.5 . . ?
C136 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C136 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C136 C139 H13P 109.5 . . ?
C136 C139 H13Q 109.5 . . ?
H13P C139 H13Q 109.5 . . ?
C136 C139 H13R 109.5 . . ?
H13P C139 H13R 109.5 . . ?
H13Q C139 H13R 109.5 . . ?
C131 N140 C141 128.3(2) . . ?
C131 N140 P123 115.66(17) . . ?
C141 N140 P123 115.27(18) . . ?
C142 C141 N140 128.5(3) . . ?
C142 C141 C146 120.4(3) . . ?
N140 C141 C146 110.8(2) . . ?
C142 C141 K40 100.44(17) . . ?
N140 C141 K40 89.92(14) . . ?
C146 C141 K40 72.15(15) . . ?
C141 C142 C143 118.9(3) . . ?
C141 C142 H142 120.6 . . ?
C143 C142 H142 120.6 . . ?
C144 C143 C142 120.7(3) . . ?
C144 C143 H143 119.6 . . ?
C142 C143 H143 119.6 . . ?
C143 C144 C145 121.0(3) . . ?
C143 C144 H144 119.5 . . ?
C145 C144 H144 119.5 . . ?
C146 C145 C144 118.8(3) . . ?
C146 C145 H145 120.6 . . ?
C144 C145 H145 120.6 . . ?
C145 C146 N147 130.0(3) . . ?
C145 C146 C141 120.1(2) . . ?
N147 C146 C141 109.8(2) . . ?
C145 C146 K40 96.29(17) . . ?
N147 C146 K40 85.61(15) . . ?
C141 C146 K40 83.82(15) . . ?
C148 N147 C146 130.8(2) . . ?
C148 N147 P123 113.67(18) . . ?
C146 N147 P123 114.34(18) . . ?
C149 C148 N147 131.1(3) . . ?
C149 C148 C153 120.6(3) . . ?
N147 C148 C153 108.3(2) . . ?
C148 C149 C150 119.3(3) . . ?
C148 C149 H149 120.3 . . ?
C150 C149 H149 120.3 . . ?
C151 C150 C149 118.5(3) . . ?
C151 C150 C158 120.8(3) . . ?
C149 C150 C158 120.6(3) . . ?
C150 C151 C152 124.0(3) . . ?
C150 C151 H151 118.0 . . ?
C152 C151 H151 118.0 . . ?
C153 C152 C151 114.9(3) . . ?
C153 C152 C154 121.8(3) . . ?
C151 C152 C154 123.3(3) . . ?
O122 C153 C152 123.8(3) . . ?
O122 C153 C148 113.5(2) . . ?
C152 C153 C148 122.6(3) . . ?
C152 C154 C156 112.0(3) . . ?
C152 C154 C157 109.9(2) . . ?
C156 C154 C157 108.2(2) . . ?
C152 C154 C155 110.0(2) . . ?
C156 C154 C155 107.6(2) . . ?
C157 C154 C155 109.0(3) . . ?
C154 C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C154 C156 H15G 109.5 . . ?
C154 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C154 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C154 C157 H15J 109.5 . . ?
C154 C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
C154 C157 H15L 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
C163 C162 H16D 109.5 . . ?
C163 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C163 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C162 C163 C164 114.8(4) . . ?
C162 C163 H16G 108.6 . . ?
C164 C163 H16G 108.6 . . ?
C162 C163 H16H 108.6 . . ?
C164 C163 H16H 108.6 . . ?
H16G C163 H16H 107.6 . . ?
C165 C164 C163 115.2(4) . . ?
C165 C164 H16I 108.5 . . ?
C163 C164 H16I 108.5 . . ?
C165 C164 H16J 108.5 . . ?
C163 C164 H16J 108.5 . . ?
H16I C164 H16J 107.5 . . ?
C166 C165 C164 116.1(4) . . ?
C166 C165 H16K 108.3 . . ?
C164 C165 H16K 108.3 . . ?
C166 C165 H16L 108.3 . . ?
C164 C165 H16L 108.3 . . ?
H16K C165 H16L 107.4 . . ?
C165 C166 C167 114.0(4) . . ?
C165 C166 H16M 108.7 . . ?
C167 C166 H16M 108.7 . . ?
C165 C166 H16N 108.7 . . ?
C167 C166 H16N 108.7 . . ?
H16M C166 H16N 107.6 . . ?
C166 C167 H16O 109.5 . . ?
C166 C167 H16P 109.5 . . ?
H16O C167 H16P 109.5 . . ?
C166 C167 H16Q 109.5 . . ?
H16O C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
P123 O168 K124 116.76(10) . . ?
P123 O168 K170 126.62(10) . . ?
K124 O168 K170 97.04(6) . . ?
P123 O168 K40 115.14(10) . . ?
K124 O168 K40 100.81(6) . . ?
K170 O168 K40 95.65(6) . . ?
P83 O169 K170 121.63(10) . . ?
P83 O169 K81 112.07(9) . . ?
K170 O169 K81 102.57(6) . . ?
P83 O169 K124 122.70(10) . . ?
K170 O169 K124 96.73(6) . . ?
K81 O169 K124 96.78(6) . . ?
O169 K170 O168 82.58(6) . . ?
O169 K170 O82 79.62(6) . . ?
O168 K170 O82 82.80(6) . . ?
O169 K170 O72 112.28(6) . . ?
O168 K170 O72 125.76(6) . . ?
O82 K170 O72 52.32(5) . . ?
O169 K170 C78 144.25(7) . . ?
O168 K170 C78 132.64(7) . . ?
O82 K170 C78 107.05(7) . . ?
O72 K170 C78 56.48(6) . . ?
O169 K170 P42 91.10(4) . . ?
O168 K170 P42 104.74(4) . . ?
O82 K170 P42 23.61(4) . . ?
O72 K170 P42 29.40(4) . . ?
C78 K170 P42 85.65(6) . . ?
O169 K170 P83 20.60(4) . . ?
O168 K170 P83 99.73(4) . . ?
O82 K170 P83 93.02(4) . . ?
O72 K170 P83 110.11(4) . . ?
C78 K170 P83 124.98(6) . . ?
P42 K170 P83 97.63(2) . . ?
O169 K170 P123 97.52(4) . . ?
O168 K170 P123 18.87(4) . . ?
O82 K170 P123 96.77(4) . . ?
O72 K170 P123 128.63(4) . . ?
C78 K170 P123 115.91(6) . . ?
P42 K170 P123 115.88(2) . . ?
P83 K170 P123 111.57(2) . . ?
O169 K170 K40 84.96(4) . . ?
O168 K170 K40 42.37(4) . . ?
O82 K170 K40 41.36(4) . . ?
O72 K170 K40 85.59(4) . . ?
C78 K170 K40 123.73(6) . . ?
P42 K170 K40 62.391(18) . . ?
P83 K170 K40 105.31(2) . . ?
P123 K170 K40 55.446(16) . . ?
O169 K170 K124 42.16(4) . . ?
O168 K170 K124 41.47(4) . . ?
O82 K170 K124 85.55(4) . . ?
O72 K170 K124 137.06(4) . . ?
C78 K170 K124 166.14(5) . . ?
P42 K170 K124 107.71(2) . . ?
P83 K170 K124 58.269(16) . . ?
P123 K170 K124 55.364(16) . . ?
K40 K170 K124 62.391(16) . . ?
O169 K170 K81 39.03(4) . . ?
O168 K170 K81 82.77(4) . . ?
O82 K170 K81 40.70(4) . . ?
O72 K170 K81 80.53(4) . . ?
C78 K170 K81 134.55(5) . . ?
P42 K170 K81 54.062(16) . . ?
P83 K170 K81 53.375(16) . . ?
P123 K170 K81 101.631(19) . . ?
K40 K170 K81 59.259(15) . . ?
K124 K170 K81 59.120(14) . . ?
160C C158 159C 113.6(8) . . ?
159A C158 161A 107.2(7) . . ?
160C C158 C150 106.8(5) . . ?
159C C158 C150 105.6(6) . . ?
160B C158 C150 114.7(5) . . ?
159A C158 C150 113.7(5) . . ?
161A C158 C150 111.9(5) . . ?
160B C158 161B 109.6(7) . . ?
C150 C158 161B 110.8(5) . . ?
160C C158 161C 109.8(8) . . ?
159C C158 161C 111.7(8) . . ?
C150 C158 161C 109.2(6) . . ?
160B C158 159B 109.9(7) . . ?
C150 C158 159B 105.2(4) . . ?
161B C158 159B 106.3(7) . . ?
159A C158 160A 104.1(6) . . ?
161A C158 160A 103.7(6) . . ?
C150 C158 160A 115.2(4) . . ?
C158 160A H16R 109.5 . . ?
C158 160A H16S 109.5 . . ?
H16R 160A H16S 109.5 . . ?
C158 160A H16T 109.5 . . ?
H16R 160A H16T 109.5 . . ?
H16S 160A H16T 109.5 . . ?
C158 159A H15M 109.5 . . ?
C158 159A H15N 109.5 . . ?
H15M 159A H15N 109.5 . . ?
C158 159A H15O 109.5 . . ?
H15M 159A H15O 109.5 . . ?
H15N 159A H15O 109.5 . . ?
C158 161A H16U 109.5 . . ?
C158 161A H16V 109.5 . . ?
H16U 161A H16V 109.5 . . ?
C158 161A H16W 109.5 . . ?
H16U 161A H16W 109.5 . . ?
H16V 161A H16W 109.5 . . ?
C158 160B H16X 109.5 . . ?
C158 160B H16Y 109.5 . . ?
H16X 160B H16Y 109.5 . . ?
C158 160B H16Z 109.5 . . ?
H16X 160B H16Z 109.5 . . ?
H16Y 160B H16Z 109.5 . . ?
C158 159B H15P 109.5 . . ?
C158 159B H15Q 109.5 . . ?
H15P 159B H15Q 109.5 . . ?
C158 159B H15R 109.5 . . ?
H15P 159B H15R 109.5 . . ?
H15Q 159B H15R 109.5 . . ?
C158 161B H111 109.5 . . ?
C158 161B H112 109.5 . . ?
H111 161B H112 109.5 . . ?
C158 161B H113 109.5 . . ?
H111 161B H113 109.5 . . ?
H112 161B H113 109.5 . . ?
C158 159C H15S 109.5 . . ?
C158 159C H15T 109.5 . . ?
H15S 159C H15T 109.5 . . ?
C158 159C H15U 109.5 . . ?
H15S 159C H15U 109.5 . . ?
H15T 159C H15U 109.5 . . ?
C158 161C H114 109.5 . . ?
C158 161C H115 109.5 . . ?
H114 161C H115 109.5 . . ?
C158 161C H116 109.5 . . ?
H114 161C H116 109.5 . . ?
H115 161C H116 109.5 . . ?
C158 160C H117 109.5 . . ?
C158 160C H118 109.5 . . ?
H117 160C H118 109.5 . . ?
C158 160C H119 109.5 . . ?
H117 160C H119 109.5 . . ?
H118 160C H119 109.5 . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.061


