# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2267949'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ...  
RESPONSE: The crystal diffracted poorly. Crystals were of poor quality.
;
# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 B2 P2'
_chemical_formula_sum            'C44 H56 B2 P2'
_chemical_formula_weight         668.44

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'
B B 0.0013 0.0007 '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                   11.682(3)
_cell_length_b                   13.1359(19)
_cell_length_c                   13.467(2)
_cell_angle_alpha                73.078(5)
_cell_angle_beta                 79.266(9)
_cell_angle_gamma                71.317(9)
_cell_volume                     1863.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48821
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4255
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.571
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            41237
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             6207
_reflns_number_gt                4500
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0366P)²+2.5901P] 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_number_reflns         6207
_refine_ls_number_parameters     421
_refine_ls_number_restraints     390
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.01045(7) 0.92121(6) 0.59204(6) 0.01425(18) Uani 1 1 d . . . . .
C1' C 0.3880(3) 0.6801(2) 0.8743(2) 0.0155(6) Uani 1 1 d . . . . .
C1 C -0.0356(3) 0.9932(2) 0.6967(2) 0.0153(6) Uani 1 1 d . . . . .
B1 B 0.1189(3) 1.0151(3) 0.5072(2) 0.01425(18) Uani 1 1 d . . . . .
P2 P 0.51011(7) 0.55173(7) 0.89613(6) 0.01699(19) Uani 1 1 d . . . . .
C2' C 0.3935(3) 0.7853(3) 0.8213(2) 0.0208(7) Uani 1 1 d . . . . .
H2' H 0.468260 0.796620 0.785488 0.025 Uiso 1 1 calc R U . . .
C2 C -0.1170(3) 0.9770(3) 0.7833(2) 0.0201(7) Uani 1 1 d . . . . .
H2 H -0.157395 0.921647 0.794765 0.024 Uiso 1 1 calc R U . . .
B2 B 0.4041(3) 0.4567(3) 0.9849(3) 0.01699(19) Uani 1 1 d . . . . .
C3' C 0.2889(3) 0.8764(3) 0.8198(2) 0.0236(7) Uani 1 1 d . . . . .
H3' H 0.294161 0.948873 0.783859 0.028 Uiso 1 1 calc R U . . .
C3 C -0.1410(3) 1.0426(3) 0.8554(2) 0.0247(7) Uani 1 1 d . . . . .
H3 H -0.197967 1.031511 0.914889 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0829(3) 1.1218(3) 0.8403(2) 0.0235(7) Uani 1 1 d . . . . .
H4 H -0.099167 1.164492 0.890084 0.028 Uiso 1 1 calc R U . . .
C4' C 0.1798(3) 0.8620(3) 0.8693(2) 0.0208(7) Uani 1 1 d . . . . .
H4' H 0.110545 0.924516 0.868609 0.025 Uiso 1 1 calc R U . . .
C5' C 0.1693(3) 0.7545(2) 0.9217(2) 0.0166(6) Uani 1 1 d . . . . .
C5 C 0.0013(3) 1.1414(2) 0.7515(2) 0.0192(7) Uani 1 1 d . . . . .
C6 C 0.0641(3) 1.2226(3) 0.7315(2) 0.0238(7) Uani 1 1 d . . . . .
H6 H 0.051795 1.266286 0.779792 0.029 Uiso 1 1 calc R U . . .
C6' C 0.0580(3) 0.7337(3) 0.9707(2) 0.0203(7) Uani 1 1 d . . . . .
H6' H -0.014284 0.793496 0.969067 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1416(3) 1.2384(3) 0.6435(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.182813 1.293392 0.630886 0.029 Uiso 1 1 calc R U . . .
C7' C 0.0540(3) 0.6285(3) 1.0199(2) 0.0208(7) Uani 1 1 d . . . . .
H7' H -0.021506 0.615408 1.051267 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1621(3) 1.1746(2) 0.5705(2) 0.0191(7) Uani 1 1 d . . . . .
H8 H 0.216564 1.187953 0.509623 0.023 Uiso 1 1 calc R U . . .
C8' C 0.1607(3) 0.5382(3) 1.0252(2) 0.0182(7) Uani 1 1 d . . . . .
H8' H 0.155335 0.465677 1.060634 0.022 Uiso 1 1 calc R U . . .
C9 C 0.1052(3) 1.0935(2) 0.5851(2) 0.0154(6) Uani 1 1 d . . . . .
C9' C 0.2721(3) 0.5528(2) 0.9804(2) 0.0153(6) Uani 1 1 d . . . . .
C10 C 0.0239(3) 1.0766(2) 0.6783(2) 0.0155(6) Uani 1 1 d . . . . .
C10' C 0.2753(3) 0.6627(2) 0.9256(2) 0.0151(6) Uani 1 1 d . . . . .
C12 C 0.1453(3) 0.7127(2) 0.5639(2) 0.0189(7) Uani 1 1 d . . . . .
H12A H 0.090282 0.716840 0.514220 0.023 Uiso 1 1 calc R U . . .
H12B H 0.207438 0.750013 0.524616 0.023 Uiso 1 1 calc R U . . .
C12' C 0.6769(3) 0.6047(3) 0.7236(2) 0.0230(7) Uani 1 1 d . . . . .
H12C H 0.627321 0.683272 0.709693 0.028 Uiso 1 1 calc R U . . .
H12D H 0.733791 0.593536 0.774442 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0724(3) 0.7718(2) 0.6487(2) 0.0164(6) Uani 1 1 d . . . . .
H11 H 0.130108 0.763249 0.698910 0.020 Uiso 1 1 calc R U . . .
C11' C 0.5935(3) 0.5298(2) 0.7709(2) 0.0184(7) Uani 1 1 d . . . . .
H11' H 0.532488 0.547290 0.720798 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2072(3) 0.5911(3) 0.6139(2) 0.0235(7) Uani 1 1 d . . . . .
H13A H 0.254777 0.553766 0.559003 0.028 Uiso 1 1 calc R U . . .
H13B H 0.263986 0.587201 0.661996 0.028 Uiso 1 1 calc R U . . .
C13' C 0.7496(3) 0.5806(3) 0.6220(2) 0.0257(7) Uani 1 1 d . . . . .
H13C H 0.693417 0.601095 0.568174 0.031 Uiso 1 1 calc R U . . .
H13D H 0.806740 0.626598 0.596928 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1138(3) 0.5321(3) 0.6736(2) 0.0255(7) Uani 1 1 d . . . . .
H14A H 0.155605 0.454704 0.708100 0.031 Uiso 1 1 calc R U . . .
H14B H 0.061857 0.529994 0.624331 0.031 Uiso 1 1 calc R U . . .
C14' C 0.8204(3) 0.4588(3) 0.6374(2) 0.0263(8) Uani 1 1 d . . . . .
H14C H 0.863477 0.445094 0.569815 0.032 Uiso 1 1 calc R U . . .
H14D H 0.881932 0.439787 0.686390 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0234(3) 0.7142(3) 0.7091(2) 0.0215(7) Uani 1 1 d . . . . .
H16A H -0.083016 0.722520 0.661721 0.026 Uiso 1 1 calc R U . . .
H16B H -0.067344 0.749961 0.765954 0.026 Uiso 1 1 calc R U . . .
C16' C 0.6668(3) 0.4069(3) 0.7840(2) 0.0225(7) Uani 1 1 d . . . . .
H16C H 0.725155 0.386224 0.836092 0.027 Uiso 1 1 calc R U . . .
H16D H 0.610901 0.359733 0.810112 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0348(3) 0.5907(3) 0.7554(2) 0.0281(8) Uani 1 1 d . . . . .
H15A H 0.085045 0.582664 0.810327 0.034 Uiso 1 1 calc R U . . .
H15B H -0.030043 0.554476 0.788479 0.034 Uiso 1 1 calc R U . . .
C15' C 0.7358(3) 0.3860(3) 0.6802(2) 0.0248(7) Uani 1 1 d . . . . .
H15C H 0.783504 0.306982 0.690667 0.030 Uiso 1 1 calc R U . . .
H15D H 0.677269 0.401955 0.629326 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2518(3) 0.9582(2) 0.4555(2) 0.0158(6) Uani 1 1 d . . . . .
H17 H 0.239255 0.908661 0.416973 0.019 Uiso 1 1 calc R U . . .
C17' C 0.4111(3) 0.3402(3) 0.9616(2) 0.0197(7) Uani 1 1 d . . . . .
H17' H 0.499176 0.298638 0.954535 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3149(3) 1.0380(3) 0.3748(2) 0.0221(7) Uani 1 1 d . . . . .
H18A H 0.258068 1.088181 0.323337 0.027 Uiso 1 1 calc R U . . .
H18B H 0.337304 1.084105 0.410313 0.027 Uiso 1 1 calc R U . . .
C18' C 0.3633(3) 0.3591(3) 0.8563(2) 0.0266(8) Uani 1 1 d . . . . .
H18C H 0.275194 0.397710 0.860577 0.032 Uiso 1 1 calc R U . . .
H18D H 0.404773 0.407316 0.800784 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4285(3) 0.9745(3) 0.3185(3) 0.0301(8) Uani 1 1 d . . . . .
H19A H 0.405544 0.931928 0.279409 0.036 Uiso 1 1 calc R U . . .
H19B H 0.468285 1.027466 0.267725 0.036 Uiso 1 1 calc R U . . .
C19' C 0.3849(4) 0.2495(3) 0.8277(3) 0.0403(10) Uani 1 1 d . . . . .
H19C H 0.348238 0.264321 0.762449 0.048 Uiso 1 1 calc R U . . .
H19D H 0.473385 0.215563 0.814675 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5168(3) 0.8955(3) 0.3957(3) 0.0366(9) Uani 1 1 d . . . . .
H20A H 0.548941 0.939005 0.426773 0.044 Uiso 1 1 calc R U . . .
H20B H 0.586073 0.850116 0.358089 0.044 Uiso 1 1 calc R U . . .
C20' C 0.3306(4) 0.1682(3) 0.9138(3) 0.0429(10) Uani 1 1 d . . . . .
H20C H 0.240915 0.196716 0.919012 0.051 Uiso 1 1 calc R U . . .
H20D H 0.354034 0.095955 0.895592 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4574(3) 0.8188(3) 0.4825(3) 0.0357(9) Uani 1 1 d . . . . .
H21A H 0.515130 0.775568 0.535189 0.043 Uiso 1 1 calc R U . . .
H21B H 0.438614 0.765882 0.453016 0.043 Uiso 1 1 calc R U . . .
C21' C 0.3739(3) 0.1516(3) 1.0185(3) 0.0342(9) Uani 1 1 d . . . . .
H21C H 0.462278 0.114095 1.016152 0.041 Uiso 1 1 calc R U . . .
H21D H 0.332043 0.103349 1.073486 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3406(3) 0.8833(3) 0.5354(2) 0.0235(7) Uani 1 1 d . . . . .
H22A H 0.360566 0.929205 0.572640 0.028 Uiso 1 1 calc R U . . .
H22B H 0.301692 0.830443 0.587389 0.028 Uiso 1 1 calc R U . . .
C22' C 0.3483(3) 0.2625(3) 1.0453(3) 0.0257(7) Uani 1 1 d . . . . .
H22C H 0.377543 0.249612 1.113605 0.031 Uiso 1 1 calc R U . . .
H22D H 0.259530 0.298149 1.051349 0.031 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 C1 1.827(3) . ?
P1 C11 1.839(3) . ?
P1 B1 2.016(3) 2_576 ?
P1 B1 2.018(3) . ?
C1' C2' 1.374(4) . ?
C1' C10' 1.422(4) . ?
C1' P2 1.814(3) . ?
C1 C2 1.372(4) . ?
C1 C10 1.417(4) . ?
B1 C17 1.616(4) . ?
B1 C9 1.626(4) . ?
P2 C11' 1.835(3) . ?
P2 B2 2.001(3) 2_667 ?
P2 B2 2.023(4) . ?
C2' C3' 1.409(4) . ?
C2' H2' 0.9500 . ?
C2 C3 1.413(4) . ?
C2 H2 0.9500 . ?
B2 C17' 1.624(5) . ?
B2 C9' 1.649(4) . ?
C3' C4' 1.367(5) . ?
C3' H3' 0.9500 . ?
C3 C4 1.364(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C4' C5' 1.416(4) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.415(4) . ?
C5' C10' 1.422(4) . ?
C5 C6 1.418(4) . ?
C5 C10 1.419(4) . ?
C6 C7 1.359(4) . ?
C6 H6 0.9500 . ?
C6' C7' 1.359(4) . ?
C6' H6' 0.9500 . ?
C7 C8 1.410(4) . ?
C7 H7 0.9500 . ?
C7' C8' 1.415(4) . ?
C7' H7' 0.9500 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C8' C9' 1.376(4) . ?
C8' H8' 0.9500 . ?
C9 C10 1.434(4) . ?
C9' C10' 1.427(4) . ?
C12 C13 1.531(4) . ?
C12 C11 1.538(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12' C13' 1.529(4) . ?
C12' C11' 1.530(4) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C11 C16 1.527(4) . ?
C11 H11 1.0000 . ?
C11' C16' 1.542(4) . ?
C11' H11' 1.0000 . ?
C13 C14 1.514(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13' C14' 1.520(4) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14 C15 1.522(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14' C15' 1.516(5) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C16 C15 1.531(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16' C15' 1.530(4) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C17 C22 1.533(4) . ?
C17 C18 1.535(4) . ?
C17 H17 1.0000 . ?
C17' C22' 1.534(4) . ?
C17' C18' 1.545(4) . ?
C17' H17' 1.0000 . ?
C18 C19 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18' C19' 1.529(5) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19 C20 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19' C20' 1.525(5) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20 C21 1.524(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20' C21' 1.519(5) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21' C22' 1.527(4) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22' H22C 0.9900 . ?
C22' H22D 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
C1 P1 C11 108.99(13) . . ?
C1 P1 B1 108.53(13) . 2_576 ?
C11 P1 B1 123.72(14) . 2_576 ?
C1 P1 B1 94.88(13) . . ?
C11 P1 B1 121.39(14) . . ?
B1 P1 B1 95.16(14) 2_576 . ?
C2' C1' C10' 119.8(3) . . ?
C2' C1' P2 129.0(2) . . ?
C10' C1' P2 111.1(2) . . ?
C2 C1 C10 120.3(3) . . ?
C2 C1 P1 128.8(2) . . ?
C10 C1 P1 110.9(2) . . ?
C17 B1 C9 119.9(3) . . ?
C17 B1 P1 114.1(2) . 2_576 ?
C9 B1 P1 112.3(2) . 2_576 ?
C17 B1 P1 120.5(2) . . ?
C9 B1 P1 99.46(19) . . ?
P1 B1 P1 84.84(14) 2_576 . ?
C1' P2 C11' 109.82(13) . . ?
C1' P2 B2 109.00(14) . 2_667 ?
C11' P2 B2 121.59(14) . 2_667 ?
C1' P2 B2 95.38(14) . . ?
C11' P2 B2 123.00(14) . . ?
B2 P2 B2 94.40(14) 2_667 . ?
C1' C2' C3' 120.4(3) . . ?
C1' C2' H2' 119.8 . . ?
C3' C2' H2' 119.8 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C17' B2 C9' 117.8(3) . . ?
C17' B2 P2 117.2(2) . 2_667 ?
C9' B2 P2 111.4(2) . 2_667 ?
C17' B2 P2 120.8(2) . . ?
C9' B2 P2 98.8(2) . . ?
P2 B2 P2 85.60(14) 2_667 . ?
C4' C3' C2' 120.9(3) . . ?
C4' C3' H3' 119.6 . . ?
C2' C3' H3' 119.6 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C3' C4' C5' 120.5(3) . . ?
C3' C4' H4' 119.7 . . ?
C5' C4' H4' 119.7 . . ?
C6' C5' C4' 123.2(3) . . ?
C6' C5' C10' 118.2(3) . . ?
C4' C5' C10' 118.7(3) . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 C10 118.4(3) . . ?
C6 C5 C10 118.0(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C7' C6' C5' 120.3(3) . . ?
C7' C6' H6' 119.9 . . ?
C5' C6' H6' 119.9 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C6' C7' C8' 121.0(3) . . ?
C6' C7' H7' 119.5 . . ?
C8' C7' H7' 119.5 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C9' C8' C7' 121.7(3) . . ?
C9' C8' H8' 119.1 . . ?
C7' C8' H8' 119.1 . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 B1 127.1(3) . . ?
C10 C9 B1 116.0(3) . . ?
C8' C9' C10' 117.2(3) . . ?
C8' C9' B2 126.9(3) . . ?
C10' C9' B2 115.9(3) . . ?
C1 C10 C5 119.7(3) . . ?
C1 C10 C9 118.6(2) . . ?
C5 C10 C9 121.7(3) . . ?
C5' C10' C1' 119.7(3) . . ?
C5' C10' C9' 121.6(3) . . ?
C1' C10' C9' 118.7(3) . . ?
C13 C12 C11 109.9(2) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13' C12' C11' 111.9(3) . . ?
C13' C12' H12C 109.2 . . ?
C11' C12' H12C 109.2 . . ?
C13' C12' H12D 109.2 . . ?
C11' C12' H12D 109.2 . . ?
H12C C12' H12D 107.9 . . ?
C16 C11 C12 109.6(2) . . ?
C16 C11 P1 114.0(2) . . ?
C12 C11 P1 110.7(2) . . ?
C16 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
P1 C11 H11 107.4 . . ?
C12' C11' C16' 110.4(3) . . ?
C12' C11' P2 113.2(2) . . ?
C16' C11' P2 109.8(2) . . ?
C12' C11' H11' 107.7 . . ?
C16' C11' H11' 107.7 . . ?
P2 C11' H11' 107.7 . . ?
C14 C13 C12 110.6(3) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14' C13' C12' 111.4(3) . . ?
C14' C13' H13C 109.4 . . ?
C12' C13' H13C 109.4 . . ?
C14' C13' H13D 109.4 . . ?
C12' C13' H13D 109.4 . . ?
H13C C13' H13D 108.0 . . ?
C13 C14 C15 111.0(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15' C14' C13' 110.6(3) . . ?
C15' C14' H14C 109.5 . . ?
C13' C14' H14C 109.5 . . ?
C15' C14' H14D 109.5 . . ?
C13' C14' H14D 109.5 . . ?
H14C C14' H14D 108.1 . . ?
C11 C16 C15 111.1(3) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15' C16' C11' 110.9(2) . . ?
C15' C16' H16C 109.5 . . ?
C11' C16' H16C 109.5 . . ?
C15' C16' H16D 109.5 . . ?
C11' C16' H16D 109.5 . . ?
H16C C16' H16D 108.0 . . ?
C14 C15 C16 112.4(3) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C14' C15' C16' 110.5(3) . . ?
C14' C15' H15C 109.5 . . ?
C16' C15' H15C 109.5 . . ?
C14' C15' H15D 109.5 . . ?
C16' C15' H15D 109.5 . . ?
H15C C15' H15D 108.1 . . ?
C22 C17 C18 108.4(3) . . ?
C22 C17 B1 113.8(2) . . ?
C18 C17 B1 115.7(2) . . ?
C22 C17 H17 106.0 . . ?
C18 C17 H17 106.0 . . ?
B1 C17 H17 106.0 . . ?
C22' C17' C18' 108.2(3) . . ?
C22' C17' B2 117.0(2) . . ?
C18' C17' B2 111.5(3) . . ?
C22' C17' H17' 106.5 . . ?
C18' C17' H17' 106.5 . . ?
B2 C17' H17' 106.5 . . ?
C19 C18 C17 110.9(3) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C19' C18' C17' 111.5(3) . . ?
C19' C18' H18C 109.3 . . ?
C17' C18' H18C 109.3 . . ?
C19' C18' H18D 109.3 . . ?
C17' C18' H18D 109.3 . . ?
H18C C18' H18D 108.0 . . ?
C20 C19 C18 110.7(3) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20' C19' C18' 111.9(3) . . ?
C20' C19' H19C 109.2 . . ?
C18' C19' H19C 109.2 . . ?
C20' C19' H19D 109.2 . . ?
C18' C19' H19D 109.2 . . ?
H19C C19' H19D 107.9 . . ?
C19 C20 C21 112.2(3) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21' C20' C19' 111.5(3) . . ?
C21' C20' H20C 109.3 . . ?
C19' C20' H20C 109.3 . . ?
C21' C20' H20D 109.3 . . ?
C19' C20' H20D 109.3 . . ?
H20C C20' H20D 108.0 . . ?
C20 C21 C22 111.9(3) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C20' C21' C22' 110.9(3) . . ?
C20' C21' H21C 109.5 . . ?
C22' C21' H21C 109.5 . . ?
C20' C21' H21D 109.5 . . ?
C22' C21' H21D 109.5 . . ?
H21C C21' H21D 108.0 . . ?
C21 C22 C17 111.2(3) . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C21' C22' C17' 111.2(3) . . ?
C21' C22' H22C 109.4 . . ?
C17' C22' H22C 109.4 . . ?
C21' C22' H22D 109.4 . . ?
C17' C22' H22D 109.4 . . ?
H22C C22' H22D 108.0 . . ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2267950'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H66 B2 P2, C4 H8 O'
_chemical_formula_sum            'C60 H74 B2 O P2'
_chemical_formula_weight         894.75

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'
B B 0.0013 0.0007 '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                   12.7391(4)
_cell_length_b                   13.6807(5)
_cell_length_c                   16.2189(5)
_cell_angle_alpha                65.293(2)
_cell_angle_beta                 80.363(2)
_cell_angle_gamma                77.830(2)
_cell_volume                     2500.14(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    61236
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.893
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            61224
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         27.569
_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             11528
_reflns_number_gt                7125
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0554P)²+1.8350P] 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_number_reflns         11528
_refine_ls_number_parameters     578
_refine_ls_number_restraints     584
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.694751 0.36384(5) 0.33973(4) 0.01545(15) Uani 1 1 d . . . . .
B1 B 0.8480(2) 0.3823(2) 0.36391(19) 0.0171(6) Uani 1 1 d . . . . .
O1 O 0.2673(3) 0.8150(3) 0.1895(3) 0.1053(12) Uani 1 1 d D . . . .
C1 C 0.64401(19) 0.5082(2) 0.29643(16) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.7318(2) 0.5680(2) 0.27189(16) 0.0184(5) Uani 1 1 d . . . . .
P2 P 0.65313(5) 0.32091(5) 0.22873(4) 0.01573(15) Uani 1 1 d . . . . .
B2 B 0.7111(2) 0.1753(2) 0.2042(2) 0.0188(6) Uani 1 1 d . . . . .
C5 C 0.9018(2) 0.6841(2) 0.22039(18) 0.0285(6) Uani 1 1 d . . . . .
H5 H 0.960989 0.722885 0.203010 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9196(2) 0.5695(2) 0.26745(17) 0.0231(6) Uani 1 1 d . . . . .
H4 H 0.990970 0.533172 0.279977 0.028 Uiso 1 1 calc R U . . .
C3 C 0.83697(19) 0.5090(2) 0.29572(16) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.7121(2) 0.6825(2) 0.22523(17) 0.0232(6) Uani 1 1 d . . . . .
C6 C 0.8013(2) 0.7397(2) 0.19957(18) 0.0293(6) Uani 1 1 d . . . . .
H6 H 0.790782 0.816694 0.167915 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6060(2) 0.7338(2) 0.20534(19) 0.0307(7) Uani 1 1 d . . . . .
H8 H 0.592148 0.810640 0.172939 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5226(2) 0.6757(2) 0.23160(19) 0.0298(7) Uani 1 1 d . . . . .
H9 H 0.451440 0.712603 0.218922 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5413(2) 0.5620(2) 0.27709(17) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.482919 0.522063 0.294582 0.028 Uiso 1 1 calc R U . . .
C11 C 0.61452(19) 0.2913(2) 0.44285(17) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.5238(2) 0.3421(2) 0.47884(18) 0.0251(6) Uani 1 1 d . . . . .
H12 H 0.495445 0.416026 0.445114 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4746(2) 0.2849(2) 0.56393(19) 0.0312(7) Uani 1 1 d . . . . .
H13 H 0.412973 0.319874 0.588599 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5151(2) 0.1771(2) 0.6129(2) 0.0346(7) Uani 1 1 d . . . . .
H14 H 0.481439 0.138130 0.671274 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6548(2) 0.1829(2) 0.49255(18) 0.0258(6) Uani 1 1 d . . . . .
H16 H 0.717085 0.147734 0.468694 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6040(2) 0.1261(2) 0.57714(19) 0.0340(7) Uani 1 1 d . . . . .
H15 H 0.630835 0.051594 0.610485 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7323(2) 0.4387(2) 0.59260(18) 0.0271(6) Uani 1 1 d . . . . .
H19A H 0.678386 0.497599 0.602082 0.033 Uiso 1 1 calc R U . . .
H19B H 0.705754 0.368671 0.629807 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7438(2) 0.4572(2) 0.49212(17) 0.0226(6) Uani 1 1 d . . . . .
H18A H 0.764542 0.529932 0.454832 0.027 Uiso 1 1 calc R U . . .
H18B H 0.673105 0.456766 0.474644 0.027 Uiso 1 1 calc R U . . .
C17 C 0.82852(18) 0.3701(2) 0.47070(16) 0.0172(5) Uani 1 1 d . . . . .
H17 H 0.806749 0.297171 0.509287 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8389(2) 0.4364(2) 0.62397(19) 0.0292(7) Uani 1 1 d . . . . .
H20A H 0.830558 0.416889 0.690514 0.035 Uiso 1 1 calc R U . . .
H20B H 0.860320 0.509710 0.593370 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9261(2) 0.3541(2) 0.60179(18) 0.0263(6) Uani 1 1 d . . . . .
H21A H 0.909461 0.279790 0.639464 0.032 Uiso 1 1 calc R U . . .
H21B H 0.996109 0.358726 0.617641 0.032 Uiso 1 1 calc R U . . .
C22 C 0.93557(19) 0.3733(2) 0.50136(17) 0.0205(5) Uani 1 1 d . . . . .
H22A H 0.992005 0.316848 0.490630 0.025 Uiso 1 1 calc R U . . .
H22B H 0.958298 0.445131 0.463976 0.025 Uiso 1 1 calc R U . . .
C23 C 0.95031(19) 0.3023(2) 0.34196(16) 0.0176(5) Uani 1 1 d . . . . .
H23 H 1.014924 0.330469 0.345712 0.021 Uiso 1 1 calc R U . . .
C24 C 0.9636(2) 0.1826(2) 0.41013(17) 0.0219(6) Uani 1 1 d . . . . .
H24A H 0.958310 0.179612 0.472713 0.026 Uiso 1 1 calc R U . . .
H24B H 0.904359 0.148274 0.406544 0.026 Uiso 1 1 calc R U . . .
C25 C 1.0716(2) 0.1186(2) 0.39110(19) 0.0291(6) Uani 1 1 d . . . . .
H25A H 1.130871 0.148592 0.400280 0.035 Uiso 1 1 calc R U . . .
H25B H 1.075895 0.041529 0.434801 0.035 Uiso 1 1 calc R U . . .
C26 C 1.0858(2) 0.1239(2) 0.2947(2) 0.0320(7) Uani 1 1 d . . . . .
H26A H 1.033143 0.084118 0.288285 0.038 Uiso 1 1 calc R U . . .
H26B H 1.159073 0.087424 0.282923 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0697(2) 0.2408(2) 0.22445(19) 0.0284(6) Uani 1 1 d . . . . .
H27A H 1.071239 0.240864 0.163217 0.034 Uiso 1 1 calc R U . . .
H27B H 1.129624 0.277161 0.223623 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9623(2) 0.3045(2) 0.24601(17) 0.0230(6) Uani 1 1 d . . . . .
H28A H 0.956647 0.381168 0.201288 0.028 Uiso 1 1 calc R U . . .
H28B H 0.902465 0.273328 0.239306 0.028 Uiso 1 1 calc R U . . .
C29 C 0.72621(18) 0.4080(2) 0.12891(16) 0.0161(5) Uani 1 1 d . . . . .
C30 C 0.80184(19) 0.3440(2) 0.08845(16) 0.0173(5) Uani 1 1 d . . . . .
C31 C 0.80328(19) 0.2289(2) 0.12514(16) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.8793(2) 0.1728(2) 0.08218(18) 0.0277(6) Uani 1 1 d . . . . .
H32 H 0.882001 0.096418 0.102579 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9529(2) 0.2249(2) 0.00930(19) 0.0331(7) Uani 1 1 d . . . . .
H33 H 1.005327 0.182465 -0.016455 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9503(2) 0.3342(2) -0.02474(19) 0.0296(6) Uani 1 1 d . . . . .
H34 H 0.999961 0.367893 -0.074367 0.036 Uiso 1 1 calc R U . . .
C35 C 0.87411(19) 0.3977(2) 0.01348(17) 0.0209(5) Uani 1 1 d . . . . .
C36 C 0.8662(2) 0.5118(2) -0.01899(18) 0.0252(6) Uani 1 1 d . . . . .
H36 H 0.914202 0.548060 -0.068892 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7910(2) 0.5715(2) 0.01952(17) 0.0236(6) Uani 1 1 d . . . . .
H37 H 0.786780 0.648387 -0.004323 0.028 Uiso 1 1 calc R U . . .
C38 C 0.72035(19) 0.5196(2) 0.09401(17) 0.0193(5) Uani 1 1 d . . . . .
H38 H 0.668270 0.561438 0.120524 0.023 Uiso 1 1 calc R U . . .
C39 C 0.50862(19) 0.3691(2) 0.22392(17) 0.0185(5) Uani 1 1 d . . . . .
C40 C 0.4389(2) 0.3116(2) 0.29446(18) 0.0253(6) Uani 1 1 d . . . . .
H40 H 0.467175 0.250605 0.345228 0.030 Uiso 1 1 calc R U . . .
C41 C 0.3284(2) 0.3421(3) 0.2917(2) 0.0330(7) Uani 1 1 d . . . . .
H41 H 0.281198 0.302647 0.340704 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2869(2) 0.4298(3) 0.2179(2) 0.0324(7) Uani 1 1 d . . . . .
H42 H 0.211014 0.450367 0.215970 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3547(2) 0.4879(2) 0.1466(2) 0.0308(7) Uani 1 1 d . . . . .
H43 H 0.325584 0.548112 0.095741 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4658(2) 0.4583(2) 0.14924(18) 0.0231(6) Uani 1 1 d . . . . .
H44 H 0.512650 0.498633 0.100399 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7491(2) 0.0767(2) 0.29926(17) 0.0215(6) Uani 1 1 d . . . . .
H45 H 0.784746 0.109598 0.329672 0.026 Uiso 1 1 calc R U . . .
C46 C 0.8333(2) -0.0154(2) 0.28617(19) 0.0294(6) Uani 1 1 d . . . . .
H46A H 0.803637 -0.045747 0.250843 0.035 Uiso 1 1 calc R U . . .
H46B H 0.898236 0.015139 0.250257 0.035 Uiso 1 1 calc R U . . .
C47 C 0.8657(2) -0.1070(2) 0.3760(2) 0.0373(7) Uani 1 1 d . . . . .
H47A H 0.917002 -0.165533 0.363420 0.045 Uiso 1 1 calc R U . . .
H47B H 0.902719 -0.078822 0.408520 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7690(3) -0.1535(2) 0.4357(2) 0.0388(8) Uani 1 1 d . . . . .
H48A H 0.792465 -0.211621 0.493892 0.047 Uiso 1 1 calc R U . . .
H48B H 0.734670 -0.186186 0.405011 0.047 Uiso 1 1 calc R U . . .
C49 C 0.6881(2) -0.0651(2) 0.45464(19) 0.0316(7) Uani 1 1 d . . . . .
H49A H 0.720372 -0.037520 0.490544 0.038 Uiso 1 1 calc R U . . .
H49B H 0.623721 -0.096276 0.491331 0.038 Uiso 1 1 calc R U . . .
C50 C 0.6539(2) 0.0296(2) 0.36598(18) 0.0250(6) Uani 1 1 d . . . . .
H50A H 0.606698 0.088372 0.381079 0.030 Uiso 1 1 calc R U . . .
H50B H 0.611089 0.004018 0.335445 0.030 Uiso 1 1 calc R U . . .
C51 C 0.6087(2) 0.1642(2) 0.16029(17) 0.0219(6) Uani 1 1 d . . . . .
H51 H 0.543569 0.165604 0.204089 0.026 Uiso 1 1 calc R U . . .
C52 C 0.6224(3) 0.0572(2) 0.1469(2) 0.0384(8) Uani 1 1 d . . . . .
H52A H 0.684043 0.054980 0.101319 0.046 Uiso 1 1 calc R U . . .
H52B H 0.638554 -0.005112 0.205177 0.046 Uiso 1 1 calc R U . . .
C53 C 0.5210(3) 0.0466(3) 0.1151(3) 0.0620(12) Uani 1 1 d . . . . .
H53A H 0.460716 0.043164 0.162942 0.074 Uiso 1 1 calc R U . . .
H53B H 0.533171 -0.022256 0.106018 0.074 Uiso 1 1 calc R U . . .
C54 C 0.4899(3) 0.1420(3) 0.0262(2) 0.0566(11) Uani 1 1 d . . . . .
H54A H 0.545253 0.139607 -0.023936 0.068 Uiso 1 1 calc R U . . .
H54B H 0.420226 0.135646 0.010945 0.068 Uiso 1 1 calc R U . . .
C55 C 0.4803(3) 0.2491(2) 0.0351(2) 0.0384(8) Uani 1 1 d . . . . .
H55A H 0.417979 0.255909 0.078998 0.046 Uiso 1 1 calc R U . . .
H55B H 0.467166 0.309826 -0.024622 0.046 Uiso 1 1 calc R U . . .
C56 C 0.5824(2) 0.2569(2) 0.06770(18) 0.0256(6) Uani 1 1 d . . . . .
H56A H 0.573668 0.327719 0.072998 0.031 Uiso 1 1 calc R U . . .
H56B H 0.643698 0.254495 0.021761 0.031 Uiso 1 1 calc R U . . .
C57 C 0.208(3) 0.916(2) 0.212(2) 0.0946(11) Uani 0.113(5) 1 d D . P A 1
H57A H 0.129079 0.920549 0.219596 0.114 Uiso 0.113(5) 1 calc R U P A 1
H57B H 0.233705 0.915784 0.266517 0.114 Uiso 0.113(5) 1 calc R U P A 1
C58 C 0.246(4) 1.0057(9) 0.125(2) 0.0946(11) Uani 0.113(5) 1 d D . P A 1
H58A H 0.213302 1.079510 0.122197 0.114 Uiso 0.113(5) 1 calc R U P A 1
H58B H 0.325273 0.999502 0.114755 0.114 Uiso 0.113(5) 1 calc R U P A 1
C59 C 0.198(3) 0.9727(19) 0.0652(18) 0.0946(11) Uani 0.113(5) 1 d D . P A 1
H59A H 0.130223 0.942337 0.090358 0.114 Uiso 0.113(5) 1 calc R U P A 1
H59B H 0.196622 1.024659 0.000629 0.114 Uiso 0.113(5) 1 calc R U P A 1
C60 C 0.296(3) 0.895988 0.0884(14) 0.0946(11) Uani 0.113(5) 1 d D . P A 1
H60A H 0.356537 0.933026 0.085094 0.114 Uiso 0.113(5) 1 calc R U P A 1
H60B H 0.315868 0.856996 0.047129 0.114 Uiso 0.113(5) 1 calc R U P A 1
C57A C 0.247450 0.9131(5) 0.2031(4) 0.0946(11) Uani 0.887(5) 1 d D . P A 2
H57X H 0.316001 0.938029 0.200294 0.114 Uiso 0.887(5) 1 calc R U P A 2
H57Y H 0.206971 0.903147 0.263004 0.114 Uiso 0.887(5) 1 calc R U P A 2
C58A C 0.1818(5) 0.9938(5) 0.1269(4) 0.0946(11) Uani 0.887(5) 1 d D . P A 2
H58C H 0.129316 1.045477 0.147426 0.114 Uiso 0.887(5) 1 calc R U P A 2
H58D H 0.228886 1.035457 0.074258 0.114 Uiso 0.887(5) 1 calc R U P A 2
C59A C 0.1273(5) 0.9284(5) 0.1033(5) 0.0946(11) Uani 0.887(5) 1 d D . P A 2
H59X H 0.124717 0.957457 0.036478 0.114 Uiso 0.887(5) 1 calc R U P A 2
H59Y H 0.052627 0.927468 0.132656 0.114 Uiso 0.887(5) 1 calc R U P A 2
C60A C 0.1904(5) 0.8181(5) 0.1368(4) 0.0946(11) Uani 0.887(5) 1 d D . P A 2
H60X H 0.142228 0.763989 0.173708 0.114 Uiso 0.887(5) 1 calc R U P A 2
H60Y H 0.226010 0.799968 0.084688 0.114 Uiso 0.887(5) 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 C1 1.807(2) . ?
P1 C11 1.815(2) . ?
P1 B1 2.139(3) . ?
P1 P2 2.2809(9) . ?
B1 C23 1.610(4) . ?
B1 C3 1.610(4) . ?
B1 C17 1.650(4) . ?
O1 C60A 1.389(5) . ?
O1 C57A 1.414(6) . ?
O1 C57 1.580(18) . ?
O1 C60 1.583(15) . ?
C1 C10 1.375(3) . ?
C1 C2 1.429(3) . ?
C2 C7 1.412(3) . ?
C2 C3 1.433(3) . ?
P2 C29 1.805(2) . ?
P2 C39 1.823(2) . ?
P2 B2 2.148(3) . ?
B2 C31 1.623(4) . ?
B2 C45 1.633(4) . ?
B2 C51 1.649(4) . ?
C5 C6 1.360(4) . ?
C5 C4 1.413(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.376(3) . ?
C4 H4 0.9500 . ?
C7 C8 1.407(4) . ?
C7 C6 1.422(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.366(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.389(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C16 C15 1.389(4) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C19 C20 1.518(3) . ?
C19 C18 1.527(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C17 1.544(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 C22 1.543(3) . ?
C17 H17 1.0000 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.526(3) . ?
C23 C24 1.538(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.531(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C38 1.379(3) . ?
C29 C30 1.427(3) . ?
C30 C35 1.424(3) . ?
C30 C31 1.430(3) . ?
C31 C32 1.386(4) . ?
C32 C33 1.411(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.356(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(4) . ?
C36 C37 1.368(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 C44 1.399(3) . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.536(4) . ?
C45 C50 1.537(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.523(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.516(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.533(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.538(4) . ?
C51 C56 1.540(3) . ?
C51 H51 1.0000 . ?
C52 C53 1.523(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.529(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.509(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.523(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.510(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.486(19) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.441(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C57A C58A 1.503(7) . ?
C57A H57X 0.9900 . ?
C57A H57Y 0.9900 . ?
C58A C59A 1.438(7) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A C60A 1.472(6) . ?
C59A H59X 0.9900 . ?
C59A H59Y 0.9900 . ?
C60A H60X 0.9900 . ?
C60A H60Y 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
C1 P1 C11 110.58(11) . . ?
C1 P1 B1 94.20(11) . . ?
C11 P1 B1 113.69(11) . . ?
C1 P1 P2 100.48(8) . . ?
C11 P1 P2 106.17(8) . . ?
B1 P1 P2 128.97(8) . . ?
C23 B1 C3 116.7(2) . . ?
C23 B1 C17 114.96(19) . . ?
C3 B1 C17 110.2(2) . . ?
C23 B1 P1 115.80(17) . . ?
C3 B1 P1 93.85(15) . . ?
C17 B1 P1 102.68(16) . . ?
C60A O1 C57A 109.0(4) . . ?
C57 O1 C60 89.0(9) . . ?
C10 C1 C2 120.2(2) . . ?
C10 C1 P1 129.7(2) . . ?
C2 C1 P1 109.68(17) . . ?
C7 C2 C1 119.2(2) . . ?
C7 C2 C3 122.4(2) . . ?
C1 C2 C3 118.4(2) . . ?
C29 P2 C39 110.14(11) . . ?
C29 P2 B2 95.32(11) . . ?
C39 P2 B2 115.71(11) . . ?
C29 P2 P1 101.73(8) . . ?
C39 P2 P1 103.46(8) . . ?
B2 P2 P1 128.26(8) . . ?
C31 B2 C45 118.5(2) . . ?
C31 B2 C51 111.1(2) . . ?
C45 B2 C51 117.9(2) . . ?
C31 B2 P2 94.06(16) . . ?
C45 B2 P2 108.59(17) . . ?
C51 B2 P2 102.42(16) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 B1 124.5(2) . . ?
C2 C3 B1 118.6(2) . . ?
C8 C7 C2 118.6(3) . . ?
C8 C7 C6 123.4(2) . . ?
C2 C7 C6 118.0(2) . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C1 C10 C9 120.0(3) . . ?
C1 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 P1 116.92(19) . . ?
C12 C11 P1 123.2(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C20 C19 C18 111.5(2) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C18 C17 112.8(2) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C22 C17 C18 106.3(2) . . ?
C22 C17 B1 109.19(19) . . ?
C18 C17 B1 117.02(19) . . ?
C22 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
B1 C17 H17 108.0 . . ?
C19 C20 C21 110.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 112.2(2) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 112.3(2) . . ?
C21 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 108.2(2) . . ?
C28 C23 B1 115.35(19) . . ?
C24 C23 B1 116.4(2) . . ?
C28 C23 H23 105.3 . . ?
C24 C23 H23 105.3 . . ?
B1 C23 H23 105.3 . . ?
C25 C24 C23 111.8(2) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 111.5(2) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.8(2) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 111.3(2) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 112.8(2) . . ?
C23 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C23 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C38 C29 C30 120.8(2) . . ?
C38 C29 P2 128.93(19) . . ?
C30 C29 P2 110.19(18) . . ?
C35 C30 C29 118.4(2) . . ?
C35 C30 C31 122.5(2) . . ?
C29 C30 C31 119.0(2) . . ?
C32 C31 C30 115.4(2) . . ?
C32 C31 B2 124.7(2) . . ?
C30 C31 B2 119.5(2) . . ?
C31 C32 C33 122.5(3) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 122.9(2) . . ?
C34 C35 C30 118.3(2) . . ?
C36 C35 C30 118.7(2) . . ?
C37 C36 C35 121.7(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C29 C38 C37 120.1(2) . . ?
C29 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 119.1(2) . . ?
C40 C39 P2 118.61(19) . . ?
C44 C39 P2 122.22(19) . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 119.9(3) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C46 C45 C50 110.2(2) . . ?
C46 C45 B2 114.1(2) . . ?
C50 C45 B2 113.0(2) . . ?
C46 C45 H45 106.3 . . ?
C50 C45 H45 106.3 . . ?
B2 C45 H45 106.3 . . ?
C47 C46 C45 112.9(2) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 111.4(2) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 110.5(2) . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 C50 111.3(2) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C45 113.7(2) . . ?
C49 C50 H50A 108.8 . . ?
C45 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C45 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C56 106.3(2) . . ?
C52 C51 B2 113.8(2) . . ?
C56 C51 B2 114.7(2) . . ?
C52 C51 H51 107.2 . . ?
C56 C51 H51 107.2 . . ?
B2 C51 H51 107.2 . . ?
C53 C52 C51 111.4(3) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 112.1(3) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 110.6(3) . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 111.0(3) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 112.5(2) . . ?
C55 C56 H56A 109.1 . . ?
C51 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C51 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 O1 98.6(12) . . ?
C58 C57 H57A 112.1 . . ?
O1 C57 H57A 112.1 . . ?
C58 C57 H57B 112.1 . . ?
O1 C57 H57B 112.1 . . ?
H57A C57 H57B 109.7 . . ?
C59 C58 C57 94(2) . . ?
C59 C58 H58A 112.9 . . ?
C57 C58 H58A 112.9 . . ?
C59 C58 H58B 112.9 . . ?
C57 C58 H58B 112.9 . . ?
H58A C58 H58B 110.3 . . ?
C60 C59 C58 76.0(15) . . ?
C60 C59 H59A 115.8 . . ?
C58 C59 H59A 115.8 . . ?
C60 C59 H59B 115.8 . . ?
C58 C59 H59B 115.8 . . ?
H59A C59 H59B 112.8 . . ?
C59 C60 O1 103.6(13) . . ?
C59 C60 H60A 111.0 . . ?
O1 C60 H60A 111.0 . . ?
C59 C60 H60B 111.0 . . ?
O1 C60 H60B 111.0 . . ?
H60A C60 H60B 109.0 . . ?
O1 C57A C58A 105.2(5) . . ?
O1 C57A H57X 110.7 . . ?
C58A C57A H57X 110.7 . . ?
O1 C57A H57Y 110.7 . . ?
C58A C57A H57Y 110.7 . . ?
H57X C57A H57Y 108.8 . . ?
C59A C58A C57A 104.6(5) . . ?
C59A C58A H58C 110.8 . . ?
C57A C58A H58C 110.8 . . ?
C59A C58A H58D 110.8 . . ?
C57A C58A H58D 110.8 . . ?
H58C C58A H58D 108.9 . . ?
C58A C59A C60A 105.8(4) . . ?
C58A C59A H59X 110.6 . . ?
C60A C59A H59X 110.6 . . ?
C58A C59A H59Y 110.6 . . ?
C60A C59A H59Y 110.6 . . ?
H59X C59A H59Y 108.7 . . ?
O1 C60A C59A 108.6(4) . . ?
O1 C60A H60X 110.0 . . ?
C59A C60A H60X 110.0 . . ?
O1 C60A H60Y 110.0 . . ?
C59A C60A H60Y 110.0 . . ?
H60X C60A H60Y 108.4 . . ?

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2267951'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H57 B Na O3 P'
_chemical_formula_sum            'C40 H57 B Na O3 P'
_chemical_formula_weight         650.62

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.0350(18)
_cell_length_b                   10.8962(10)
_cell_length_c                   19.662(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3863.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36523
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.895
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            34880
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_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 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8653
_reflns_number_gt                6656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.977

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0809P)²+1.5006P] 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 2321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8653
_refine_ls_number_parameters     454
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45789(5) 0.61190(8) 0.47183(6) 0.0247(2) Uani 1 1 d . . . . .
B1 B 0.4990(2) 0.7345(4) 0.4015(2) 0.0219(8) Uani 1 1 d . . . . .
Na1 Na 0.38529(12) 0.6443(2) 0.60014(10) 0.0558(6) Uani 1 1 d . . . . .
O1 O 0.3300(2) 0.4639(5) 0.6284(2) 0.0723(12) Uani 1 1 d D . . . .
C1 C 0.5387(2) 0.5115(3) 0.4671(2) 0.0282(8) Uani 1 1 d . . . . .
O2 O 0.4343(3) 0.7081(5) 0.7008(2) 0.0807(14) Uani 1 1 d D . . . .
C2 C 0.5953(2) 0.5619(4) 0.4253(2) 0.0262(8) Uani 1 1 d . . . . .
C3 C 0.5804(2) 0.6743(3) 0.3910(2) 0.0261(8) Uani 1 1 d . . . . .
O3 O 0.2881(3) 0.7710(6) 0.6028(4) 0.122(2) Uani 1 1 d D . . . .
C4 C 0.6379(2) 0.7231(4) 0.3532(2) 0.0385(10) Uani 1 1 d . . . . .
H4 H 0.630278 0.798137 0.329532 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6650(2) 0.4996(4) 0.4206(2) 0.0363(10) Uani 1 1 d . . . . .
C6 C 0.7210(2) 0.5551(5) 0.3808(3) 0.0465(11) Uani 1 1 d . . . . .
H6 H 0.767884 0.516281 0.376376 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7079(3) 0.6646(5) 0.3487(3) 0.0495(12) Uani 1 1 d . . . . .
H5 H 0.746446 0.701857 0.322952 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6742(2) 0.3888(4) 0.4559(2) 0.0427(12) Uani 1 1 d . . . . .
H8 H 0.720042 0.346156 0.452635 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6190(3) 0.3413(4) 0.4948(3) 0.0452(12) Uani 1 1 d . . . . .
H9 H 0.626313 0.265244 0.517426 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5510(3) 0.4032(4) 0.5018(3) 0.0378(10) Uani 1 1 d . . . . .
H10 H 0.513488 0.370566 0.530524 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3813(2) 0.5209(3) 0.4367(2) 0.0282(8) Uani 1 1 d . . . . .
C12 C 0.3129(2) 0.5794(4) 0.4301(3) 0.0395(11) Uani 1 1 d . . . . .
H12 H 0.308267 0.663045 0.443096 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2515(3) 0.5173(5) 0.4048(3) 0.0534(14) Uani 1 1 d . . . . .
H13 H 0.205621 0.559144 0.399437 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2570(3) 0.3954(5) 0.3877(3) 0.0536(14) Uani 1 1 d . . . . .
H14 H 0.214569 0.351787 0.372437 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3247(3) 0.3366(4) 0.3926(3) 0.0516(13) Uani 1 1 d . . . . .
H15 H 0.329343 0.253510 0.378556 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3858(2) 0.3983(4) 0.4180(3) 0.0371(10) Uani 1 1 d . . . . .
H16 H 0.431624 0.356076 0.422651 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5049(2) 0.8687(3) 0.4387(2) 0.0277(8) Uani 1 1 d . . . . .
H17 H 0.529508 0.924334 0.405147 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4298(2) 0.9273(4) 0.4547(2) 0.0376(10) Uani 1 1 d . . . . .
H18A H 0.403051 0.874762 0.487602 0.045 Uiso 1 1 calc R U . . .
H18B H 0.400010 0.930871 0.412490 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4365(3) 1.0569(4) 0.4842(3) 0.0524(13) Uani 1 1 d . . . . .
H19A H 0.458110 1.112363 0.449557 0.063 Uiso 1 1 calc R U . . .
H19B H 0.386600 1.088070 0.495992 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4850(3) 1.0576(5) 0.5471(3) 0.0556(14) Uani 1 1 d . . . . .
H20A H 0.460294 1.010514 0.583728 0.067 Uiso 1 1 calc R U . . .
H20B H 0.491509 1.143024 0.563101 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5607(3) 1.0013(5) 0.5325(3) 0.0513(13) Uani 1 1 d . . . . .
H21A H 0.589850 0.997742 0.575177 0.062 Uiso 1 1 calc R U . . .
H21B H 0.587892 1.053969 0.499927 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5533(2) 0.8721(4) 0.5030(2) 0.0348(10) Uani 1 1 d . . . . .
H22A H 0.531386 0.817389 0.537847 0.042 Uiso 1 1 calc R U . . .
H22B H 0.603304 0.840243 0.491899 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4487(2) 0.7372(4) 0.3322(2) 0.0300(9) Uani 1 1 d . . . . .
H23 H 0.395733 0.742373 0.346881 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4631(3) 0.8472(5) 0.2859(3) 0.0450(11) Uani 1 1 d . . . . .
H24A H 0.515097 0.844704 0.269896 0.054 Uiso 1 1 calc R U . . .
H24B H 0.456289 0.923801 0.312279 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4111(4) 0.8489(6) 0.2243(3) 0.0659(16) Uani 1 1 d . . . . .
H25A H 0.359366 0.859612 0.240040 0.079 Uiso 1 1 calc R U . . .
H25B H 0.423733 0.919639 0.194876 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4167(4) 0.7329(8) 0.1837(3) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.466331 0.728218 0.162311 0.097 Uiso 1 1 calc R U . . .
H26B H 0.379217 0.734282 0.146877 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4046(4) 0.6208(7) 0.2276(3) 0.0678(17) Uani 1 1 d . . . . .
H27A H 0.413525 0.546053 0.200198 0.081 Uiso 1 1 calc R U . . .
H27B H 0.352451 0.619107 0.243288 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4562(3) 0.6205(4) 0.2893(2) 0.0411(11) Uani 1 1 d . . . . .
H28A H 0.508140 0.612635 0.273569 0.049 Uiso 1 1 calc R U . . .
H28B H 0.444788 0.548296 0.318029 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2688(11) 0.4056(17) 0.5947(14) 0.081(4) Uani 0.589(14) 1 d D . P A 1
H29A H 0.259861 0.441504 0.549198 0.097 Uiso 0.589(14) 1 calc R U P A 1
H29B H 0.222851 0.410661 0.622056 0.097 Uiso 0.589(14) 1 calc R U P A 1
C30 C 0.2958(15) 0.2799(18) 0.5899(10) 0.092(4) Uani 0.589(14) 1 d D . P A 1
H30A H 0.253952 0.221397 0.586343 0.110 Uiso 0.589(14) 1 calc R U P A 1
H30B H 0.328376 0.269677 0.549775 0.110 Uiso 0.589(14) 1 calc R U P A 1
C31 C 0.3364(13) 0.2611(16) 0.6518(9) 0.085(5) Uani 0.589(14) 1 d D . P A 1
H31A H 0.373190 0.194383 0.646226 0.102 Uiso 0.589(14) 1 calc R U P A 1
H31B H 0.302432 0.239269 0.689479 0.102 Uiso 0.589(14) 1 calc R U P A 1
C32 C 0.3741(8) 0.3798(11) 0.6659(7) 0.072(3) Uani 0.589(14) 1 d D . P A 1
H32A H 0.373690 0.399246 0.715046 0.086 Uiso 0.589(14) 1 calc R U P A 1
H32B H 0.425954 0.379093 0.649340 0.086 Uiso 0.589(14) 1 calc R U P A 1
C33 C 0.4019(5) 0.6822(10) 0.7685(4) 0.079(2) Uani 0.829(8) 1 d D . P B 1
H33A H 0.405084 0.593700 0.779544 0.094 Uiso 0.829(8) 1 calc R U P B 1
H33B H 0.349420 0.708429 0.770629 0.094 Uiso 0.829(8) 1 calc R U P B 1
C34 C 0.4495(5) 0.7575(10) 0.8158(4) 0.076(3) Uani 0.829(8) 1 d D . P B 1
H34A H 0.424779 0.835856 0.827326 0.092 Uiso 0.829(8) 1 calc R U P B 1
H34B H 0.459542 0.711895 0.858424 0.092 Uiso 0.829(8) 1 calc R U P B 1
C35 C 0.5175(5) 0.7796(10) 0.7791(4) 0.082(2) Uani 0.829(8) 1 d D . P B 1
H35A H 0.554492 0.715182 0.789409 0.098 Uiso 0.829(8) 1 calc R U P B 1
H35B H 0.538555 0.860433 0.791508 0.098 Uiso 0.829(8) 1 calc R U P B 1
C36 C 0.4975(6) 0.7770(13) 0.7071(5) 0.098(3) Uani 0.829(8) 1 d D . P B 1
H36A H 0.488714 0.861396 0.690319 0.118 Uiso 0.829(8) 1 calc R U P B 1
H36B H 0.538164 0.740130 0.680140 0.118 Uiso 0.829(8) 1 calc R U P B 1
C37 C 0.2440(10) 0.855(2) 0.5645(9) 0.100(4) Uani 0.527(8) 1 d D . P C 1
H37A H 0.227806 0.815990 0.521578 0.120 Uiso 0.527(8) 1 calc R U P C 1
H37B H 0.273891 0.928451 0.552893 0.120 Uiso 0.527(8) 1 calc R U P C 1
C38 C 0.1790(13) 0.892(2) 0.6042(13) 0.103(4) Uani 0.527(8) 1 d D . P C 1
H38A H 0.177456 0.982309 0.610169 0.123 Uiso 0.527(8) 1 calc R U P C 1
H38B H 0.132606 0.864878 0.581975 0.123 Uiso 0.527(8) 1 calc R U P C 1
C39 C 0.1896(10) 0.8300(16) 0.6695(9) 0.112(4) Uani 0.527(8) 1 d D . P C 1
H39A H 0.222962 0.877093 0.699774 0.134 Uiso 0.527(8) 1 calc R U P C 1
H39B H 0.141794 0.815563 0.692865 0.134 Uiso 0.527(8) 1 calc R U P C 1
C40 C 0.2219(10) 0.7209(16) 0.6484(13) 0.134(4) Uani 0.527(8) 1 d D . P C 1
H40A H 0.186967 0.670333 0.621544 0.161 Uiso 0.527(8) 1 calc R U P C 1
H40B H 0.240466 0.672376 0.687454 0.161 Uiso 0.527(8) 1 calc R U P C 1
C29A C 0.2801(18) 0.373(3) 0.587(2) 0.081(4) Uani 0.411(14) 1 d D . P A 2
H29X H 0.227247 0.393785 0.593490 0.097 Uiso 0.411(14) 1 calc R U P A 2
H29Y H 0.291502 0.380803 0.537622 0.097 Uiso 0.411(14) 1 calc R U P A 2
C30A C 0.293(2) 0.246(3) 0.6085(15) 0.092(4) Uani 0.411(14) 1 d D . P A 2
H30X H 0.247156 0.197599 0.605428 0.110 Uiso 0.411(14) 1 calc R U P A 2
H30Y H 0.331575 0.207250 0.579562 0.110 Uiso 0.411(14) 1 calc R U P A 2
C31A C 0.318(2) 0.253(2) 0.6769(13) 0.085(5) Uani 0.411(14) 1 d D . P A 2
H31X H 0.363759 0.204509 0.683401 0.102 Uiso 0.411(14) 1 calc R U P A 2
H31Y H 0.279414 0.222400 0.708385 0.102 Uiso 0.411(14) 1 calc R U P A 2
C32A C 0.3324(13) 0.3855(16) 0.6889(9) 0.072(3) Uani 0.411(14) 1 d D . P A 2
H32X H 0.295462 0.416242 0.721958 0.086 Uiso 0.411(14) 1 calc R U P A 2
H32Y H 0.381962 0.393837 0.710094 0.086 Uiso 0.411(14) 1 calc R U P A 2
C33A C 0.464(2) 0.642(4) 0.7593(14) 0.079(2) Uani 0.171(8) 1 d D . P B 2
H33X H 0.446204 0.556975 0.763373 0.094 Uiso 0.171(8) 1 calc R U P B 2
H33Y H 0.519254 0.645198 0.762139 0.094 Uiso 0.171(8) 1 calc R U P B 2
C34A C 0.428(3) 0.727(4) 0.804(2) 0.076(3) Uani 0.171(8) 1 d D . P B 2
H34X H 0.374388 0.708441 0.803939 0.092 Uiso 0.171(8) 1 calc R U P B 2
H34Y H 0.446791 0.713315 0.850670 0.092 Uiso 0.171(8) 1 calc R U P B 2
C35A C 0.438(3) 0.852(4) 0.7868(19) 0.082(2) Uani 0.171(8) 1 d D . P B 2
H35X H 0.391354 0.899167 0.790515 0.098 Uiso 0.171(8) 1 calc R U P B 2
H35Y H 0.476672 0.891499 0.815389 0.098 Uiso 0.171(8) 1 calc R U P B 2
C36A C 0.462(3) 0.841(3) 0.718(2) 0.098(3) Uani 0.171(8) 1 d D . P B 2
H36X H 0.516146 0.847838 0.714015 0.118 Uiso 0.171(8) 1 calc R U P B 2
H36Y H 0.437705 0.902864 0.688665 0.118 Uiso 0.171(8) 1 calc R U P B 2
C37A C 0.2220(10) 0.769(2) 0.5659(11) 0.100(4) Uani 0.473(8) 1 d D . P C 2
H37X H 0.200228 0.685934 0.564546 0.120 Uiso 0.473(8) 1 calc R U P C 2
H37Y H 0.229511 0.799014 0.518805 0.120 Uiso 0.473(8) 1 calc R U P C 2
C38A C 0.1765(14) 0.852(2) 0.6041(16) 0.103(4) Uani 0.473(8) 1 d D . P C 2
H38X H 0.152248 0.809406 0.642680 0.123 Uiso 0.473(8) 1 calc R U P C 2
H38Y H 0.137845 0.889601 0.575040 0.123 Uiso 0.473(8) 1 calc R U P C 2
C39A C 0.2282(10) 0.9429(19) 0.6280(13) 0.112(4) Uani 0.473(8) 1 d D . P C 2
H39X H 0.228252 1.014192 0.596773 0.134 Uiso 0.473(8) 1 calc R U P C 2
H39Y H 0.213367 0.971748 0.673718 0.134 Uiso 0.473(8) 1 calc R U P C 2
C40A C 0.2969(10) 0.8927(18) 0.6307(15) 0.134(4) Uani 0.473(8) 1 d D . P C 2
H40X H 0.314994 0.888825 0.678144 0.161 Uiso 0.473(8) 1 calc R U P C 2
H40Y H 0.332436 0.941230 0.603241 0.161 Uiso 0.473(8) 1 calc R U P C 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 C1 1.825(4) . ?
P1 C11 1.835(4) . ?
P1 B1 2.060(4) . ?
P1 Na1 2.864(2) . ?
B1 C3 1.622(5) . ?
B1 C23 1.637(6) . ?
B1 C17 1.638(5) . ?
Na1 O3 2.232(5) . ?
Na1 O1 2.273(5) . ?
Na1 O2 2.277(5) . ?
O1 C32 1.419(11) . ?
O1 C29 1.436(16) . ?
O1 C32A 1.465(16) . ?
O1 C29A 1.57(2) . ?
C1 C10 1.380(6) . ?
C1 C2 1.421(6) . ?
O2 C36 1.371(10) . ?
O2 C33A 1.46(2) . ?
O2 C33 1.480(9) . ?
O2 C36A 1.56(3) . ?
C2 C3 1.424(6) . ?
C2 C7 1.432(5) . ?
C3 C4 1.383(6) . ?
O3 C37A 1.396(17) . ?
O3 C37 1.428(15) . ?
O3 C40A 1.444(19) . ?
O3 C40 1.590(18) . ?
C4 C5 1.418(7) . ?
C4 H4 0.9500 . ?
C7 C8 1.403(7) . ?
C7 C6 1.412(7) . ?
C6 C5 1.371(8) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C8 C9 1.358(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.388(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.529(6) . ?
C17 C22 1.538(6) . ?
C17 H17 1.0000 . ?
C18 C19 1.532(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(6) . ?
C23 C28 1.532(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.533(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.498(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.512(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.456(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.436(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.487(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.443(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.460(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.46(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.46(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.388(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29A C30A 1.46(2) . ?
C29A H29X 0.9900 . ?
C29A H29Y 0.9900 . ?
C30A C31A 1.42(2) . ?
C30A H30X 0.9900 . ?
C30A H30Y 0.9900 . ?
C31A C32A 1.48(2) . ?
C31A H31X 0.9900 . ?
C31A H31Y 0.9900 . ?
C32A H32X 0.9900 . ?
C32A H32Y 0.9900 . ?
C33A C34A 1.43(3) . ?
C33A H33X 0.9900 . ?
C33A H33Y 0.9900 . ?
C34A C35A 1.42(3) . ?
C34A H34X 0.9900 . ?
C34A H34Y 0.9900 . ?
C35A C36A 1.42(3) . ?
C35A H35X 0.9900 . ?
C35A H35Y 0.9900 . ?
C36A H36X 0.9900 . ?
C36A H36Y 0.9900 . ?
C37A C38A 1.43(2) . ?
C37A H37X 0.9900 . ?
C37A H37Y 0.9900 . ?
C38A C39A 1.44(2) . ?
C38A H38X 0.9900 . ?
C38A H38Y 0.9900 . ?
C39A C40A 1.356(18) . ?
C39A H39X 0.9900 . ?
C39A H39Y 0.9900 . ?
C40A H40X 0.9900 . ?
C40A H40Y 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
C1 P1 C11 104.95(18) . . ?
C1 P1 B1 93.89(18) . . ?
C11 P1 B1 111.61(18) . . ?
C1 P1 Na1 118.91(16) . . ?
C11 P1 Na1 93.11(14) . . ?
B1 P1 Na1 132.49(13) . . ?
C3 B1 C23 113.7(3) . . ?
C3 B1 C17 111.1(3) . . ?
C23 B1 C17 113.0(3) . . ?
C3 B1 P1 98.6(2) . . ?
C23 B1 P1 111.8(3) . . ?
C17 B1 P1 107.7(3) . . ?
O3 Na1 O1 100.6(2) . . ?
O3 Na1 O2 95.5(2) . . ?
O1 Na1 O2 102.8(2) . . ?
O3 Na1 P1 117.1(2) . . ?
O1 Na1 P1 108.04(15) . . ?
O2 Na1 P1 128.75(16) . . ?
C32 O1 C29 112.6(11) . . ?
C32A O1 C29A 94.2(17) . . ?
C32 O1 Na1 116.1(6) . . ?
C29 O1 Na1 127.4(11) . . ?
C32A O1 Na1 133.6(8) . . ?
C29A O1 Na1 132.0(15) . . ?
C10 C1 C2 120.1(4) . . ?
C10 C1 P1 128.0(3) . . ?
C2 C1 P1 111.8(3) . . ?
C36 O2 C33 110.6(6) . . ?
C33A O2 C36A 99(3) . . ?
C36 O2 Na1 124.7(5) . . ?
C33A O2 Na1 132.8(16) . . ?
C33 O2 Na1 124.7(4) . . ?
C36A O2 Na1 126.4(18) . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 C7 119.0(4) . . ?
C3 C2 C7 122.9(4) . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 B1 126.3(4) . . ?
C2 C3 B1 117.3(3) . . ?
C37A O3 C40A 107.7(13) . . ?
C37 O3 C40 95.8(11) . . ?
C37A O3 Na1 130.6(9) . . ?
C37 O3 Na1 145.3(8) . . ?
C40A O3 Na1 119.4(8) . . ?
C40 O3 Na1 112.9(7) . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C8 C7 C6 123.9(4) . . ?
C8 C7 C2 118.6(4) . . ?
C6 C7 C2 117.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 120.1(4) . . ?
C1 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C16 C11 C12 117.8(4) . . ?
C16 C11 P1 125.2(3) . . ?
C12 C11 P1 117.0(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 C22 108.9(3) . . ?
C18 C17 B1 114.0(3) . . ?
C22 C17 B1 115.2(3) . . ?
C18 C17 H17 106.0 . . ?
C22 C17 H17 106.0 . . ?
B1 C17 H17 106.0 . . ?
C17 C18 C19 113.2(4) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 111.0(4) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.2(4) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.3(4) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 112.6(4) . . ?
C21 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 108.0(4) . . ?
C24 C23 B1 114.6(3) . . ?
C28 C23 B1 113.3(4) . . ?
C24 C23 H23 106.8 . . ?
C28 C23 H23 106.8 . . ?
B1 C23 H23 106.8 . . ?
C23 C24 C25 112.2(4) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 111.7(5) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 111.5(5) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.6(5) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 112.4(5) . . ?
C27 C28 H28A 109.1 . . ?
C23 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C23 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
O1 C29 C30 101.0(13) . . ?
O1 C29 H29A 111.6 . . ?
C30 C29 H29A 111.6 . . ?
O1 C29 H29B 111.6 . . ?
C30 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C31 C30 C29 104.5(18) . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 105.4(14) . . ?
C30 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
O1 C32 C31 102.1(11) . . ?
O1 C32 H32A 111.4 . . ?
C31 C32 H32A 111.4 . . ?
O1 C32 H32B 111.4 . . ?
C31 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
O2 C33 C34 103.1(6) . . ?
O2 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
O2 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C35 C34 C33 105.4(7) . . ?
C35 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C34 C35 C36 105.9(8) . . ?
C34 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O2 C36 C35 107.7(7) . . ?
O2 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
O2 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O3 C37 C38 109.9(15) . . ?
O3 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O3 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 103.6(16) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 C38 100.9(17) . . ?
C40 C39 H39A 111.6 . . ?
C38 C39 H39A 111.6 . . ?
C40 C39 H39B 111.6 . . ?
C38 C39 H39B 111.6 . . ?
H39A C39 H39B 109.4 . . ?
C39 C40 O3 100.9(14) . . ?
C39 C40 H40A 111.6 . . ?
O3 C40 H40A 111.6 . . ?
C39 C40 H40B 111.6 . . ?
O3 C40 H40B 111.6 . . ?
H40A C40 H40B 109.4 . . ?
C30A C29A O1 110(2) . . ?
C30A C29A H29X 109.6 . . ?
O1 C29A H29X 109.6 . . ?
C30A C29A H29Y 109.6 . . ?
O1 C29A H29Y 109.6 . . ?
H29X C29A H29Y 108.1 . . ?
C31A C30A C29A 106(3) . . ?
C31A C30A H30X 110.5 . . ?
C29A C30A H30X 110.5 . . ?
C31A C30A H30Y 110.5 . . ?
C29A C30A H30Y 110.5 . . ?
H30X C30A H30Y 108.7 . . ?
C30A C31A C32A 105(2) . . ?
C30A C31A H31X 110.8 . . ?
C32A C31A H31X 110.8 . . ?
C30A C31A H31Y 110.8 . . ?
C32A C31A H31Y 110.8 . . ?
H31X C31A H31Y 108.8 . . ?
O1 C32A C31A 115.6(15) . . ?
O1 C32A H32X 108.4 . . ?
C31A C32A H32X 108.4 . . ?
O1 C32A H32Y 108.4 . . ?
C31A C32A H32Y 108.4 . . ?
H32X C32A H32Y 107.4 . . ?
C34A C33A O2 90(3) . . ?
C34A C33A H33X 113.7 . . ?
O2 C33A H33X 113.7 . . ?
C34A C33A H33Y 113.7 . . ?
O2 C33A H33Y 113.7 . . ?
H33X C33A H33Y 110.9 . . ?
C35A C34A C33A 115(4) . . ?
C35A C34A H34X 108.6 . . ?
C33A C34A H34X 108.6 . . ?
C35A C34A H34Y 108.6 . . ?
C33A C34A H34Y 108.6 . . ?
H34X C34A H34Y 107.6 . . ?
C36A C35A C34A 100(4) . . ?
C36A C35A H35X 111.7 . . ?
C34A C35A H35X 111.7 . . ?
C36A C35A H35Y 111.7 . . ?
C34A C35A H35Y 111.7 . . ?
H35X C35A H35Y 109.5 . . ?
C35A C36A O2 101(3) . . ?
C35A C36A H36X 111.5 . . ?
O2 C36A H36X 111.5 . . ?
C35A C36A H36Y 111.5 . . ?
O2 C36A H36Y 111.5 . . ?
H36X C36A H36Y 109.3 . . ?
O3 C37A C38A 102.0(17) . . ?
O3 C37A H37X 111.4 . . ?
C38A C37A H37X 111.4 . . ?
O3 C37A H37Y 111.4 . . ?
C38A C37A H37Y 111.4 . . ?
H37X C37A H37Y 109.2 . . ?
C37A C38A C39A 103(2) . . ?
C37A C38A H38X 111.1 . . ?
C39A C38A H38X 111.1 . . ?
C37A C38A H38Y 111.1 . . ?
C39A C38A H38Y 111.1 . . ?
H38X C38A H38Y 109.0 . . ?
C40A C39A C38A 109.2(19) . . ?
C40A C39A H39X 109.8 . . ?
C38A C39A H39X 109.8 . . ?
C40A C39A H39Y 109.8 . . ?
C38A C39A H39Y 109.8 . . ?
H39X C39A H39Y 108.3 . . ?
C39A C40A O3 104.7(16) . . ?
C39A C40A H40X 110.8 . . ?
O3 C40A H40X 110.8 . . ?
C39A C40A H40Y 110.8 . . ?
O3 C40A H40Y 110.8 . . ?
H40X C40A H40Y 108.9 . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2267954'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H98 B2 Na2 O4 P2 Se2'
_chemical_formula_sum            'C72 H98 B2 Na2 O4 P2 Se2'
_chemical_formula_weight         1314.96

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 '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      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                   10.3398(6)
_cell_length_b                   11.6405(7)
_cell_length_c                   14.3578(9)
_cell_angle_alpha                93.217(2)
_cell_angle_beta                 93.157(2)
_cell_angle_gamma                102.117(2)
_cell_volume                     1682.99(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    67540
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.845
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            52468
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6572
_reflns_number_gt                6315
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0002P)²+34.0586P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6572
_refine_ls_number_parameters     405
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2510
_refine_ls_wR_factor_gt          0.2506
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.66038(8) 0.55272(7) 0.60351(5) 0.0172(3) Uani 0.9520(19) 1 d . . P A 1
P1 P 0.627295 0.719584 0.663404 0.0111(4) Uani 0.917(2) 1 d . . P A 1
C30 C -0.0589(16) 0.363(2) 0.6771(13) 0.051(4) Uani 0.76(6) 1 d . . P B 1
H30A H -0.073509 0.280942 0.694798 0.061 Uiso 0.76(6) 1 calc R U P B 1
H30B H -0.144455 0.381259 0.654870 0.061 Uiso 0.76(6) 1 calc R U P B 1
C31 C 0.012(2) 0.452(2) 0.7588(16) 0.054(5) Uani 0.76(6) 1 d . . P B 1
H31A H 0.002916 0.533646 0.748590 0.065 Uiso 0.76(6) 1 calc R U P B 1
H31B H -0.021243 0.429792 0.819831 0.065 Uiso 0.76(6) 1 calc R U P B 1
P1A P 0.864293 0.959146 0.910501 0.0111(4) Uani 0.083(2) 1 d . . P A 2
Se1A Se 0.9002(15) 0.7964(13) 0.8461(10) 0.0172(3) Uani 0.0480(19) 1 d . . P A
2
C31A C -0.004(7) 0.399(11) 0.753(6) 0.063(19) Uani 0.24(6) 1 d . . P B 2
H31C H -0.032469 0.313479 0.759777 0.076 Uiso 0.24(6) 1 calc R U P B 2
H31D H -0.040185 0.443106 0.802662 0.076 Uiso 0.24(6) 1 calc R U P B 2
C30A C -0.042(5) 0.429(10) 0.664(4) 0.057(17) Uani 0.24(6) 1 d . . P B 2
H30C H -0.135210 0.389753 0.644871 0.068 Uiso 0.24(6) 1 calc R U P B 2
H30D H -0.032667 0.515131 0.662020 0.068 Uiso 0.24(6) 1 calc R U P B 2
P1B P 0.572(2) 0.6922(19) 0.6429(15) 0.0111(4) Uani 0.083(2) 1 d . . P A 3
Na1 Na 0.3800(3) 0.4192(3) 0.6016(2) 0.0322(8) Uani 1 1 d . . . . .
O1 O 0.1716(6) 0.4083(7) 0.6570(4) 0.0397(15) Uani 1 1 d . . . . .
C1 C 0.4529(7) 0.7217(6) 0.6641(5) 0.0195(14) Uani 1 1 d . . . . .
B1 B 0.6750(8) 0.7748(8) 0.8039(6) 0.0200(15) Uani 1 1 d . . . . .
O2 O 0.4317(6) 0.2764(6) 0.6921(5) 0.0392(16) Uani 1 1 d . . . . .
C2 C 0.4221(7) 0.7602(7) 0.7552(6) 0.0214(14) Uani 1 1 d . . . . .
C3 C 0.5263(8) 0.7878(7) 0.8282(5) 0.0209(14) Uani 1 1 d . . . . .
C6 C 0.2598(8) 0.8040(8) 0.8610(7) 0.0304(17) Uani 1 1 d . . . . .
H6 H 0.172287 0.810818 0.873398 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3561(9) 0.8277(8) 0.9299(6) 0.0318(18) Uani 1 1 d . . . . .
H5 H 0.334945 0.849257 0.991125 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4904(8) 0.8216(7) 0.9140(6) 0.0279(17) Uani 1 1 d . . . . .
H4 H 0.556092 0.841568 0.964541 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1931(8) 0.7417(7) 0.6920(7) 0.0300(17) Uani 1 1 d . . . . .
H8 H 0.104895 0.750147 0.699916 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2882(8) 0.7685(7) 0.7690(6) 0.0269(16) Uani 1 1 d . . . . .
C9 C 0.2256(8) 0.7038(7) 0.6064(7) 0.0297(17) Uani 1 1 d . . . . .
H9 H 0.159038 0.682910 0.556516 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3575(8) 0.6952(7) 0.5912(6) 0.0264(16) Uani 1 1 d . . . . .
H10 H 0.379837 0.671210 0.530931 0.032 Uiso 1 1 calc R U . A 3
C13 C 0.6871(10) 1.0153(8) 0.5131(7) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.649865 1.082826 0.507930 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6349(9) 0.9296(7) 0.5712(6) 0.0281(17) Uani 1 1 d . . . . .
H12 H 0.561013 0.938232 0.605362 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6895(8) 0.8293(7) 0.5807(5) 0.0213(14) Uani 1 1 d . . . . .
C14 C 0.7939(10) 1.0027(8) 0.4624(7) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.829079 1.060866 0.421430 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7965(9) 0.8203(8) 0.5300(6) 0.0315(18) Uani 1 1 d . . . . .
H16 H 0.835214 0.753567 0.535296 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8490(10) 0.9058(9) 0.4715(7) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.923172 0.897686 0.437490 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7800(7) 0.9019(7) 0.8001(5) 0.0187(14) Uani 1 1 d . . . . .
H17 H 0.742781 0.944258 0.749949 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7956(8) 0.9825(8) 0.8895(5) 0.0271(17) Uani 1 1 d . . . . .
H18A H 0.829613 0.942716 0.941792 0.033 Uiso 1 1 calc R U . . .
H18B H 0.707545 0.996220 0.904557 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8909(9) 1.1026(7) 0.8811(7) 0.0318(18) Uani 1 1 d . . . . .
H19A H 0.853271 1.146616 0.833246 0.038 Uiso 1 1 calc R U . . .
H19B H 0.901561 1.149868 0.941631 0.038 Uiso 1 1 calc R U . . .
C20 C 1.0245(9) 1.0831(8) 0.8539(7) 0.036(2) Uani 1 1 d . . . . .
H20A H 1.065309 1.045746 0.904851 0.043 Uiso 1 1 calc R U . A 2
H20B H 1.083637 1.160177 0.845920 0.043 Uiso 1 1 calc R U . A 2
C21 C 1.0122(9) 1.0050(8) 0.7632(6) 0.0316(18) Uani 1 1 d . . . . .
H21A H 0.979956 1.045507 0.710705 0.038 Uiso 1 1 calc R U . . .
H21B H 1.100084 0.989870 0.749409 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9183(7) 0.8922(7) 0.7730(5) 0.0198(14) Uani 1 1 d . . . . .
H22A H 0.957433 0.849081 0.820835 0.024 Uiso 1 1 calc R U . A 2
H22B H 0.909073 0.844204 0.712915 0.024 Uiso 1 1 calc R U . A 2
C23 C 0.7267(8) 0.6697(7) 0.8549(5) 0.0211(14) Uani 1 1 d . . . . .
H23 H 0.791255 0.643556 0.813565 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6153(9) 0.5605(8) 0.8641(6) 0.0307(18) Uani 1 1 d . . . . .
H24A H 0.548453 0.583048 0.904137 0.037 Uiso 1 1 calc R U . . .
H24B H 0.570868 0.533412 0.801474 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6653(10) 0.4595(8) 0.9054(7) 0.039(2) Uani 1 1 d . . . . .
H25A H 0.722893 0.429657 0.861361 0.047 Uiso 1 1 calc R U . . .
H25B H 0.588901 0.394531 0.913719 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7437(12) 0.4974(9) 1.0002(7) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.683450 0.516888 1.047042 0.053 Uiso 1 1 calc R U . . .
H26B H 0.781939 0.431753 1.022098 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8542(10) 0.6042(9) 0.9906(6) 0.038(2) Uani 1 1 d . . . . .
H27A H 0.919448 0.582010 0.948958 0.045 Uiso 1 1 calc R U . . .
H27B H 0.900402 0.631104 1.052666 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7997(9) 0.7044(8) 0.9506(6) 0.0303(18) Uani 1 1 d . . . . .
H28A H 0.738391 0.729331 0.994304 0.036 Uiso 1 1 calc R U . . .
H28B H 0.873946 0.772503 0.945482 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0443(10) 0.3886(12) 0.6056(8) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.033926 0.320876 0.558945 0.064 Uiso 1 1 calc R U . B 1
H29B H 0.035077 0.459187 0.572639 0.064 Uiso 1 1 calc R U . B 1
C32 C 0.1539(11) 0.4398(10) 0.7524(7) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.215527 0.515037 0.773613 0.051 Uiso 1 1 calc R U . B 1
H32B H 0.172338 0.378089 0.792767 0.051 Uiso 1 1 calc R U . B 1
C33 C 0.5530(11) 0.2360(11) 0.6878(9) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.630210 0.303075 0.697109 0.063 Uiso 1 1 calc R U . . .
H33B H 0.556495 0.193917 0.626429 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5537(12) 0.1521(9) 0.7670(9) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.600647 0.088709 0.750318 0.061 Uiso 1 1 calc R U . . .
H34B H 0.595635 0.195122 0.826178 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4098(13) 0.1042(11) 0.7745(10) 0.061(3) Uani 1 1 d . . . . .
H35A H 0.391674 0.076850 0.837463 0.073 Uiso 1 1 calc R U . . .
H35B H 0.375018 0.038483 0.726903 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3512(11) 0.2113(10) 0.7563(9) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.258574 0.186280 0.729473 0.060 Uiso 1 1 calc R U . . .
H36B H 0.351968 0.259957 0.815206 0.060 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
Se1 P1 2.1802(7) . ?
Se1 Na1 2.986(4) . ?
Se1 Na1 2.997(3) 2_666 ?
P1 C1 1.809(7) . ?
P1 C11 1.834(8) . ?
P1 B1 2.082(8) . ?
C30 C29 1.52(2) . ?
C30 C31 1.56(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.51(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
P1A Se1A 2.173(14) . ?
P1A C20 2.183(9) . ?
P1A C22 2.224(7) . ?
Se1A B1 2.331(17) . ?
C31A C30A 1.40(13) . ?
C31A C32 1.61(8) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C30A C29 1.39(5) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
P1B C1 1.40(2) . ?
P1B C11 2.07(2) . ?
P1B C10 2.31(2) . ?
P1B Na1 3.38(2) . ?
Na1 O2 2.297(7) . ?
Na1 O1 2.319(7) . ?
Na1 Na1 4.202(7) 2_666 ?
O1 C32 1.430(11) . ?
O1 C29 1.442(12) . ?
C1 C10 1.374(11) . ?
C1 C2 1.432(11) . ?
B1 C23 1.628(11) . ?
B1 C3 1.632(11) . ?
B1 C17 1.646(11) . ?
O2 C36 1.419(11) . ?
O2 C33 1.433(12) . ?
C2 C7 1.433(11) . ?
C2 C3 1.433(11) . ?
C3 C4 1.367(11) . ?
C6 C5 1.339(13) . ?
C6 C7 1.426(12) . ?
C6 H6 0.9500 . ?
C5 C4 1.435(12) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C8 C9 1.365(13) . ?
C8 C7 1.414(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C13 C12 1.378(12) . ?
C13 C14 1.384(14) . ?
C13 H13 0.9500 . ?
C12 C11 1.409(11) . ?
C12 H12 0.9500 . ?
C11 C16 1.377(11) . ?
C14 C15 1.375(14) . ?
C14 H14 0.9500 . ?
C16 C15 1.381(12) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.528(10) . ?
C17 C22 1.528(10) . ?
C17 H17 1.0000 . ?
C18 C19 1.546(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.479(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.522(11) . ?
C23 C24 1.543(11) . ?
C23 H23 1.0000 . ?
C24 C25 1.516(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.537(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.541(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.487(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.526(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 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
P1 Se1 Na1 96.75(8) . . ?
P1 Se1 Na1 101.40(8) . 2_666 ?
Na1 Se1 Na1 89.24(9) . 2_666 ?
C1 P1 C11 103.5(3) . . ?
C1 P1 B1 96.3(3) . . ?
C11 P1 B1 115.0(3) . . ?
C1 P1 Se1 112.3(2) . . ?
C11 P1 Se1 105.7(2) . . ?
B1 P1 Se1 122.3(2) . . ?
C29 C30 C31 99.1(16) . . ?
C29 C30 H30A 111.9 . . ?
C31 C30 H30A 111.9 . . ?
C29 C30 H30B 111.9 . . ?
C31 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?
C32 C31 C30 101.1(15) . . ?
C32 C31 H31A 111.6 . . ?
C30 C31 H31A 111.6 . . ?
C32 C31 H31B 111.6 . . ?
C30 C31 H31B 111.6 . . ?
H31A C31 H31B 109.4 . . ?
Se1A P1A C20 98.9(5) . . ?
Se1A P1A C22 41.7(4) . . ?
C20 P1A C22 67.8(3) . . ?
P1A Se1A B1 79.5(5) . . ?
C30A C31A C32 100(6) . . ?
C30A C31A H31C 111.7 . . ?
C32 C31A H31C 111.7 . . ?
C30A C31A H31D 111.7 . . ?
C32 C31A H31D 111.7 . . ?
H31C C31A H31D 109.5 . . ?
C29 C30A C31A 104(7) . . ?
C29 C30A H30C 110.9 . . ?
C31A C30A H30C 110.9 . . ?
C29 C30A H30D 110.9 . . ?
C31A C30A H30D 110.9 . . ?
H30C C30A H30D 108.9 . . ?
C1 P1B C11 109.9(13) . . ?
C1 P1B C10 33.1(6) . . ?
C11 P1B C10 104.9(10) . . ?
C1 P1B Na1 83.1(10) . . ?
C11 P1B Na1 143.9(10) . . ?
C10 P1B Na1 67.4(6) . . ?
O2 Na1 O1 94.6(3) . . ?
O2 Na1 Se1 94.01(19) . . ?
O1 Na1 Se1 147.4(2) . . ?
O2 Na1 Se1 136.0(2) . 2_666 ?
O1 Na1 Se1 104.3(2) . 2_666 ?
Se1 Na1 Se1 90.76(9) . 2_666 ?
O2 Na1 P1B 116.4(4) . . ?
O1 Na1 P1B 111.6(4) . . ?
O2 Na1 Na1 124.3(2) . 2_666 ?
O1 Na1 Na1 140.8(2) . 2_666 ?
Se1 Na1 Na1 45.49(7) . 2_666 ?
Se1 Na1 Na1 45.27(7) 2_666 2_666 ?
P1B Na1 Na1 58.4(4) . 2_666 ?
C32 O1 C29 108.0(8) . . ?
C32 O1 Na1 122.1(6) . . ?
C29 O1 Na1 129.3(6) . . ?
C10 C1 P1B 113.2(11) . . ?
C10 C1 C2 121.2(7) . . ?
P1B C1 C2 125.0(11) . . ?
C10 C1 P1 128.5(6) . . ?
C2 C1 P1 110.3(5) . . ?
C23 B1 C3 114.3(7) . . ?
C23 B1 C17 118.1(6) . . ?
C3 B1 C17 113.6(6) . . ?
C23 B1 P1 107.9(5) . . ?
C3 B1 P1 96.2(5) . . ?
C17 B1 P1 103.4(5) . . ?
C23 B1 Se1A 60.5(5) . . ?
C3 B1 Se1A 151.1(6) . . ?
C17 B1 Se1A 58.5(5) . . ?
C36 O2 C33 109.3(8) . . ?
C36 O2 Na1 127.4(6) . . ?
C33 O2 Na1 123.3(6) . . ?
C1 C2 C7 118.3(7) . . ?
C1 C2 C3 118.6(7) . . ?
C7 C2 C3 123.1(7) . . ?
C4 C3 C2 116.0(7) . . ?
C4 C3 B1 125.4(7) . . ?
C2 C3 B1 118.6(6) . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C4 C5 121.8(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C9 C8 C7 121.3(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C6 124.2(8) . . ?
C8 C7 C2 118.8(8) . . ?
C6 C7 C2 117.0(8) . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 119.6(8) . . ?
C1 C10 P1B 33.7(7) . . ?
C9 C10 P1B 152.5(9) . . ?
C1 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
P1B C10 H10 86.9 . . ?
C12 C13 C14 119.8(9) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C16 C11 C12 117.6(7) . . ?
C16 C11 P1 121.1(6) . . ?
C12 C11 P1 121.2(6) . . ?
C16 C11 P1B 125.2(9) . . ?
C12 C11 P1B 115.3(8) . . ?
C15 C14 C13 119.9(9) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C11 C16 C15 121.6(8) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C14 C15 C16 120.1(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C18 C17 C22 108.0(6) . . ?
C18 C17 B1 114.7(6) . . ?
C22 C17 B1 114.6(6) . . ?
C18 C17 H17 106.3 . . ?
C22 C17 H17 106.3 . . ?
B1 C17 H17 106.3 . . ?
C17 C18 C19 112.7(7) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 109.8(7) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 C21 111.6(7) . . ?
C19 C20 P1A 51.5(4) . . ?
C21 C20 P1A 91.1(5) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
P1A C20 H20A 73.1 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
P1A C20 H20B 157.2 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 109.6(7) . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C17 115.8(7) . . ?
C21 C22 P1A 90.9(5) . . ?
C17 C22 P1A 53.1(3) . . ?
C21 C22 H22A 108.3 . . ?
C17 C22 H22A 108.3 . . ?
P1A C22 H22A 73.8 . . ?
C21 C22 H22B 108.3 . . ?
C17 C22 H22B 108.3 . . ?
P1A C22 H22B 158.7 . . ?
H22A C22 H22B 107.4 . . ?
C28 C23 C24 108.0(7) . . ?
C28 C23 B1 115.6(6) . . ?
C24 C23 B1 113.2(7) . . ?
C28 C23 H23 106.5 . . ?
C24 C23 H23 106.5 . . ?
B1 C23 H23 106.5 . . ?
C25 C24 C23 113.0(7) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.9(8) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 110.0(8) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 C28 111.1(8) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 112.6(7) . . ?
C23 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30A C29 O1 107(2) . . ?
O1 C29 C30 106.3(10) . . ?
O1 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O1 C32 C31 107.9(12) . . ?
O1 C32 C31A 100(3) . . ?
O1 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O1 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C34 105.9(9) . . ?
O2 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 102.2(9) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C34 C35 C36 101.8(9) . . ?
C34 C35 H35A 111.4 . . ?
C36 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C36 C35 H35B 111.4 . . ?
H35A C35 H35B 109.3 . . ?
O2 C36 C35 106.5(9) . . ?
O2 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?

_refine_diff_density_max         2.049
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.172

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2267953'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H98 B2 Na2 O6 P2'
_chemical_formula_sum            'C72 H98 B2 Na2 O6 P2'
_chemical_formula_weight         1189.04

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   12.4520(5)
_cell_length_b                   21.9900(7)
_cell_length_c                   12.6888(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.105(2)
_cell_angle_gamma                90
_cell_volume                     3338.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    112628
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.448
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.865
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            110937
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7689
_reflns_number_gt                6481
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0473P)²+2.8035P] 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_number_reflns         7689
_refine_ls_number_parameters     379
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_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 0.67132(3) 0.59981(2) 0.61092(3) 0.01564(10) Uani 1 1 d . . . . .
B1 B 0.72315(14) 0.66541(8) 0.52667(14) 0.0179(3) Uani 1 1 d . . . . .
Na1 Na 0.43942(5) 0.54937(3) 0.40969(5) 0.02310(15) Uani 1 1 d . . . . .
O1 O 0.59201(9) 0.54913(5) 0.55407(9) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.80977(13) 0.57335(7) 0.68460(13) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.42064(12) 0.55908(6) 0.22396(11) 0.0368(3) Uani 1 1 d . . . . .
C2 C 0.89074(13) 0.61668(7) 0.67350(13) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.85189(13) 0.66771(7) 0.60270(13) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.29811(11) 0.60695(6) 0.45136(13) 0.0378(3) Uani 1 1 d . . . . .
C4 C 0.93143(15) 0.71098(9) 0.59977(15) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.909308 0.746388 0.556255 0.035 Uiso 1 1 calc R U . . .
C5 C 1.04515(16) 0.70407(10) 0.65987(16) 0.0376(5) Uani 1 1 d . . . . .
H5 H 1.097225 0.734877 0.655494 0.045 Uiso 1 1 calc R U . . .
C7 C 1.00454(14) 0.60860(9) 0.73358(14) 0.0278(4) Uani 1 1 d . . . . .
C6 C 1.08149(15) 0.65430(10) 0.72371(16) 0.0363(5) Uani 1 1 d . . . . .
H6 H 1.158465 0.650205 0.761655 0.044 Uiso 1 1 calc R U . . .
C9 C 0.95426(16) 0.51436(9) 0.80774(16) 0.0357(4) Uani 1 1 d . . . . .
H9 H 0.976021 0.479184 0.851972 0.043 Uiso 1 1 calc R U . . .
C8 C 1.03311(15) 0.55625(10) 0.80034(16) 0.0350(4) Uani 1 1 d . . . . .
H8 H 1.108770 0.550038 0.840952 0.042 Uiso 1 1 calc R U . . .
C10 C 0.84062(15) 0.52304(8) 0.75004(15) 0.0279(4) Uani 1 1 d . . . . .
H10 H 0.785969 0.494230 0.756532 0.034 Uiso 1 1 calc R U . . .
C11 C 0.61932(13) 0.62845(7) 0.72281(13) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.69078(16) 0.64685(8) 0.82290(14) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.769158 0.641364 0.836914 0.033 Uiso 1 1 calc R U . . .
C13 C 0.64818(19) 0.67314(10) 0.90222(16) 0.0397(5) Uani 1 1 d . . . . .
H13 H 0.697512 0.685536 0.970238 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5349(2) 0.68132(11) 0.88283(19) 0.0480(6) Uani 1 1 d . . . . .
H14 H 0.506165 0.700008 0.936826 0.058 Uiso 1 1 calc R U . . .
C15 C 0.46306(18) 0.66236(11) 0.78484(19) 0.0438(5) Uani 1 1 d . . . . .
H15 H 0.384713 0.667465 0.771954 0.053 Uiso 1 1 calc R U . . .
C16 C 0.50475(15) 0.63583(8) 0.70492(15) 0.0288(4) Uani 1 1 d . . . . .
H16 H 0.454787 0.622670 0.637777 0.035 Uiso 1 1 calc R U . . .
C17 C 0.65134(14) 0.72869(7) 0.51403(13) 0.0211(3) Uani 1 1 d . . . . .
H17 H 0.681207 0.755238 0.464701 0.025 Uiso 1 1 calc R U . . .
C18 C 0.66119(16) 0.76629(7) 0.61813(15) 0.0279(4) Uani 1 1 d . . . . .
H18A H 0.740942 0.775308 0.653613 0.033 Uiso 1 1 calc R U . . .
H18B H 0.632278 0.742206 0.670275 0.033 Uiso 1 1 calc R U . . .
C19 C 0.59586(19) 0.82618(8) 0.59263(18) 0.0388(5) Uani 1 1 d . . . . .
H19A H 0.603963 0.849161 0.661488 0.047 Uiso 1 1 calc R U . . .
H19B H 0.627066 0.851287 0.543429 0.047 Uiso 1 1 calc R U . . .
C20 C 0.47300(18) 0.81410(10) 0.53827(18) 0.0416(5) Uani 1 1 d . . . . .
H20A H 0.432591 0.853227 0.521061 0.050 Uiso 1 1 calc R U . . .
H20B H 0.440536 0.791235 0.589264 0.050 Uiso 1 1 calc R U . . .
C21 C 0.45865(17) 0.77769(9) 0.43324(17) 0.0354(4) Uani 1 1 d . . . . .
H21A H 0.482495 0.802780 0.378976 0.042 Uiso 1 1 calc R U . . .
H21B H 0.378659 0.767561 0.401899 0.042 Uiso 1 1 calc R U . . .
C22 C 0.52715(14) 0.71904(8) 0.45421(14) 0.0270(4) Uani 1 1 d . . . . .
H22A H 0.521296 0.698938 0.383017 0.032 Uiso 1 1 calc R U . . .
H22B H 0.494407 0.691257 0.498365 0.032 Uiso 1 1 calc R U . . .
C23 C 0.71896(13) 0.63591(8) 0.40481(13) 0.0217(3) Uani 1 1 d . . . . .
H23 H 0.639462 0.624557 0.368803 0.026 Uiso 1 1 calc R U . . .
C24 C 0.75392(17) 0.68125(9) 0.32904(14) 0.0325(4) Uani 1 1 d . . . . .
H24A H 0.707450 0.718320 0.322729 0.039 Uiso 1 1 calc R U . . .
H24B H 0.832760 0.693121 0.362265 0.039 Uiso 1 1 calc R U . . .
C25 C 0.74197(19) 0.65568(11) 0.21447(16) 0.0414(5) Uani 1 1 d . . . . .
H25A H 0.661809 0.648738 0.177455 0.050 Uiso 1 1 calc R U . . .
H25B H 0.770226 0.685963 0.170945 0.050 Uiso 1 1 calc R U . . .
C26 C 0.80535(17) 0.59640(10) 0.21729(16) 0.0371(4) Uani 1 1 d . . . . .
H26A H 0.787621 0.578970 0.142498 0.044 Uiso 1 1 calc R U . . .
H26B H 0.886721 0.604445 0.242062 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7744(2) 0.55105(10) 0.29422(19) 0.0486(6) Uani 1 1 d . . . . .
H27A H 0.822078 0.514458 0.300489 0.058 Uiso 1 1 calc R U . . .
H27B H 0.695621 0.538364 0.263448 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7894(2) 0.57852(9) 0.40807(16) 0.0374(5) Uani 1 1 d . . . . .
H28A H 0.869215 0.588640 0.440552 0.045 Uiso 1 1 calc R U . . .
H28B H 0.768067 0.547940 0.455885 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3924(2) 0.61514(10) 0.16636(19) 0.0508(6) Uani 1 1 d . . . . .
H29A H 0.455886 0.643900 0.187950 0.061 Uiso 1 1 calc R U . . .
H29B H 0.326933 0.633799 0.183675 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3658(3) 0.60140(14) 0.0466(2) 0.0685(8) Uani 1 1 d . . . . .
H30A H 0.297932 0.623532 0.005271 0.082 Uiso 1 1 calc R U . . .
H30B H 0.428777 0.612869 0.017286 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3475(3) 0.53676(16) 0.0395(2) 0.0832(10) Uani 1 1 d . . . . .
H31A H 0.367608 0.519535 -0.024599 0.100 Uiso 1 1 calc R U . . .
H31B H 0.268521 0.526851 0.033576 0.100 Uiso 1 1 calc R U . . .
C32 C 0.4240(3) 0.51289(11) 0.1456(2) 0.0562(6) Uani 1 1 d . . . . .
H32A H 0.396512 0.473616 0.166090 0.067 Uiso 1 1 calc R U . . .
H32B H 0.500993 0.507305 0.139550 0.067 Uiso 1 1 calc R U . . .
C33 C 0.2428(2) 0.57923(12) 0.5241(3) 0.0605(7) Uani 1 1 d . . . . .
H33A H 0.262675 0.600313 0.595854 0.073 Uiso 1 1 calc R U . . .
H33B H 0.264283 0.535905 0.536135 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1208(2) 0.58501(13) 0.4694(2) 0.0585(7) Uani 1 1 d . . . . .
H34A H 0.077413 0.587337 0.523904 0.070 Uiso 1 1 calc R U . . .
H34B H 0.093099 0.550470 0.419210 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1145(2) 0.64419(19) 0.4068(2) 0.0789(10) Uani 1 1 d . . . . .
H35A H 0.078596 0.676333 0.439866 0.095 Uiso 1 1 calc R U . . .
H35B H 0.071251 0.638805 0.329111 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2357(2) 0.66058(12) 0.4155(2) 0.0542(6) Uani 1 1 d . . . . .
H36A H 0.243682 0.673631 0.343357 0.065 Uiso 1 1 calc R U . . .
H36B H 0.261578 0.693940 0.468907 0.065 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 1.5306(11) . ?
P1 C1 1.8140(16) . ?
P1 C11 1.8280(16) . ?
P1 B1 2.0058(17) . ?
B1 C3 1.626(2) . ?
B1 C17 1.638(2) . ?
B1 C23 1.664(2) . ?
Na1 O1 2.2439(12) . ?
Na1 O1 2.2708(12) 3_666 ?
Na1 O2 2.3127(15) . ?
Na1 O3 2.3442(15) . ?
Na1 Na1 3.2132(13) 3_666 ?
C1 C10 1.373(2) . ?
C1 C2 1.422(2) . ?
O2 C29 1.427(2) . ?
O2 C32 1.430(3) . ?
C2 C7 1.422(2) . ?
C2 C3 1.435(2) . ?
C3 C4 1.381(2) . ?
O3 C36 1.416(3) . ?
O3 C33 1.432(3) . ?
C4 C5 1.418(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.415(3) . ?
C7 C6 1.418(3) . ?
C6 H6 0.9500 . ?
C9 C8 1.368(3) . ?
C9 C10 1.414(2) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.390(2) . ?
C11 C12 1.393(2) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.534(2) . ?
C17 C22 1.537(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.535(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(2) . ?
C23 C28 1.531(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.493(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.438(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.490(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.516(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.526(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 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
O1 P1 C1 113.96(7) . . ?
O1 P1 C11 107.19(7) . . ?
C1 P1 C11 101.59(7) . . ?
O1 P1 B1 122.24(7) . . ?
C1 P1 B1 96.03(7) . . ?
C11 P1 B1 113.70(7) . . ?
C3 B1 C17 116.95(13) . . ?
C3 B1 C23 109.58(12) . . ?
C17 B1 C23 111.39(13) . . ?
C3 B1 P1 96.67(10) . . ?
C17 B1 P1 114.55(11) . . ?
C23 B1 P1 106.44(10) . . ?
O1 Na1 O1 89.25(4) . 3_666 ?
O1 Na1 O2 130.96(6) . . ?
O1 Na1 O2 108.66(5) 3_666 . ?
O1 Na1 O3 109.61(5) . . ?
O1 Na1 O3 106.69(5) 3_666 . ?
O2 Na1 O3 108.05(6) . . ?
O1 Na1 Na1 44.96(3) . 3_666 ?
O1 Na1 Na1 44.29(3) 3_666 3_666 ?
O2 Na1 Na1 133.15(5) . 3_666 ?
O3 Na1 Na1 115.94(5) . 3_666 ?
P1 O1 Na1 132.27(7) . . ?
P1 O1 Na1 136.39(7) . 3_666 ?
Na1 O1 Na1 90.75(4) . 3_666 ?
C10 C1 C2 120.85(15) . . ?
C10 C1 P1 129.55(13) . . ?
C2 C1 P1 109.42(12) . . ?
C29 O2 C32 107.96(16) . . ?
C29 O2 Na1 122.87(13) . . ?
C32 O2 Na1 128.95(12) . . ?
C7 C2 C1 119.44(16) . . ?
C7 C2 C3 123.11(15) . . ?
C1 C2 C3 117.43(14) . . ?
C4 C3 C2 115.83(15) . . ?
C4 C3 B1 126.98(16) . . ?
C2 C3 B1 116.92(13) . . ?
C36 O3 C33 104.03(17) . . ?
C36 O3 Na1 139.16(14) . . ?
C33 O3 Na1 116.16(13) . . ?
C3 C4 C5 121.88(18) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.57(17) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C8 C7 C6 124.45(17) . . ?
C8 C7 C2 118.06(17) . . ?
C6 C7 C2 117.49(18) . . ?
C5 C6 C7 120.05(17) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C9 C10 120.50(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C8 C7 121.52(16) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C1 C10 C9 119.60(17) . . ?
C1 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C16 C11 C12 118.80(15) . . ?
C16 C11 P1 118.80(12) . . ?
C12 C11 P1 122.26(13) . . ?
C13 C12 C11 120.42(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.30(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.90(18) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.26(18) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 109.21(14) . . ?
C18 C17 B1 117.55(14) . . ?
C22 C17 B1 112.23(13) . . ?
C18 C17 H17 105.6 . . ?
C22 C17 H17 105.6 . . ?
B1 C17 H17 105.6 . . ?
C17 C18 C19 111.71(15) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 110.76(16) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 110.42(16) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.54(16) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 113.95(15) . . ?
C21 C22 H22A 108.8 . . ?
C17 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C17 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C28 107.07(14) . . ?
C24 C23 B1 112.87(13) . . ?
C28 C23 B1 115.23(14) . . ?
C24 C23 H23 107.1 . . ?
C28 C23 H23 107.1 . . ?
B1 C23 H23 107.1 . . ?
C25 C24 C23 112.88(16) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 112.38(16) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 110.85(16) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.22(18) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 112.42(17) . . ?
C27 C28 H28A 109.1 . . ?
C23 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C23 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
O2 C29 C30 107.4(2) . . ?
O2 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O2 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C31 C30 C29 104.5(2) . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 103.7(2) . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
O2 C32 C31 103.9(2) . . ?
O2 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
O2 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
O3 C33 C34 105.9(2) . . ?
O3 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 C35 102.5(2) . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
C35 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C34 C35 C36 105.0(2) . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.8 . . ?
O3 C36 C35 105.7(2) . . ?
O3 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
O3 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2267957'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 B N2 P Sn, 0.5(C7 H8)'
_chemical_formula_sum            'C43.50 H56 B N2 P Sn'
_chemical_formula_weight         767.37

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   10.6741(4)
_cell_length_b                   23.3192(9)
_cell_length_c                   15.7863(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.784(2)
_cell_angle_gamma                90
_cell_volume                     3860.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    87950
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.193
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.720
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            86901
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.612
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8886
_reflns_number_gt                7437
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0255P)²+4.0146P] 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_number_reflns         8886
_refine_ls_number_parameters     410
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.035
_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
Sn1 Sn 0.32239(2) 0.43508(2) 0.28803(2) 0.01649(5) Uani 1 1 d . . . . .
B1 B 0.3987(2) 0.26420(10) 0.39538(15) 0.0169(4) Uani 1 1 d . . . . .
P1 P 0.29870(5) 0.31952(2) 0.30322(3) 0.01540(11) Uani 1 1 d . . . . .
N1 N 0.53340(17) 0.43603(8) 0.23308(12) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.27758(19) 0.43346(8) 0.14616(13) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.08484(16) 0.46860(7) 0.23638(11) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.3745(2) 0.42698(9) 0.09845(15) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.3482(3) 0.42941(10) 0.00872(16) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.415426 0.425608 -0.022711 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2246(3) 0.43733(10) -0.03458(15) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.206896 0.438956 -0.095790 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1529(2) 0.44139(8) 0.10084(13) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.1270(2) 0.44289(9) 0.01088(15) 0.0269(5) Uani 1 1 d . . . . .
H5 H 0.041787 0.447766 -0.019091 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5074(2) 0.41272(10) 0.14481(15) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.518152 0.370549 0.147262 0.032 Uiso 1 1 calc R U . . .
H7B H 0.569980 0.428621 0.112064 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5597(2) 0.49802(10) 0.23040(17) 0.0320(5) Uani 1 1 d . . . . .
H8A H 0.637036 0.504166 0.206477 0.048 Uiso 1 1 calc R U . . .
H8B H 0.572159 0.513774 0.288925 0.048 Uiso 1 1 calc R U . . .
H8C H 0.487550 0.517301 0.194011 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6439(2) 0.40657(12) 0.28344(18) 0.0375(6) Uani 1 1 d . . . . .
H9A H 0.623596 0.365905 0.288924 0.056 Uiso 1 1 calc R U . . .
H9B H 0.665180 0.423867 0.340909 0.056 Uiso 1 1 calc R U . . .
H9C H 0.716767 0.410206 0.254186 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0138(2) 0.45861(11) 0.28798(17) 0.0316(5) Uani 1 1 d . . . . .
H12A H -0.089877 0.481078 0.264301 0.047 Uiso 1 1 calc R U . . .
H12B H 0.018246 0.470297 0.347733 0.047 Uiso 1 1 calc R U . . .
H12C H -0.035683 0.417759 0.286406 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1081(2) 0.53071(9) 0.23236(15) 0.0257(5) Uani 1 1 d . . . . .
H11A H 0.174851 0.537726 0.198579 0.039 Uiso 1 1 calc R U . . .
H11B H 0.135653 0.545696 0.290884 0.039 Uiso 1 1 calc R U . . .
H11C H 0.029406 0.550028 0.204947 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0451(2) 0.44456(9) 0.14997(14) 0.0219(4) Uani 1 1 d . . . . .
H10A H -0.024081 0.468513 0.117335 0.026 Uiso 1 1 calc R U . . .
H10B H 0.010498 0.405553 0.154847 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3495(2) 0.28453(8) 0.21238(13) 0.0179(4) Uani 1 1 d . . . . .
C14 C 0.4569(2) 0.24856(8) 0.24313(13) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.4908(2) 0.23833(9) 0.33370(13) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.5961(2) 0.20377(9) 0.36103(15) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.621657 0.196075 0.420872 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6332(2) 0.18928(10) 0.21630(16) 0.0280(5) Uani 1 1 d . . . . .
H18 H 0.681645 0.172498 0.178046 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6664(2) 0.17973(10) 0.30287(16) 0.0279(5) Uani 1 1 d . . . . .
H17 H 0.738344 0.156413 0.324259 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5265(2) 0.22420(9) 0.18334(14) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.4847(2) 0.23564(10) 0.09438(15) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.531486 0.220609 0.053767 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3785(2) 0.26791(10) 0.06613(14) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.350147 0.273581 0.005997 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3098(2) 0.29305(9) 0.12519(13) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.236472 0.315750 0.104684 0.024 Uiso 1 1 calc R U . . .
C23 C 0.12707(19) 0.31191(8) 0.29632(13) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.0785(2) 0.32606(9) 0.37033(14) 0.0209(4) Uani 1 1 d . . . . .
H24 H 0.134246 0.341121 0.419299 0.025 Uiso 1 1 calc R U . . .
C25 C -0.0495(2) 0.31840(9) 0.37309(14) 0.0237(5) Uani 1 1 d . . . . .
H25 H -0.080823 0.328416 0.423618 0.028 Uiso 1 1 calc R U . . .
C26 C -0.1316(2) 0.29622(9) 0.30254(15) 0.0248(5) Uani 1 1 d . . . . .
H26 H -0.218870 0.289941 0.304815 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0854(2) 0.28330(10) 0.22865(16) 0.0275(5) Uani 1 1 d . . . . .
H27 H -0.141840 0.268912 0.179529 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0426(2) 0.29107(9) 0.22530(14) 0.0226(5) Uani 1 1 d . . . . .
H28 H 0.072636 0.282038 0.173911 0.027 Uiso 1 1 calc R U . . .
C29 C 0.29594(19) 0.21573(8) 0.41583(12) 0.0159(4) Uani 1 1 d . . . . .
H29 H 0.222907 0.236981 0.432559 0.019 Uiso 1 1 calc R U . . .
C30 C 0.2401(2) 0.17673(9) 0.33975(14) 0.0214(4) Uani 1 1 d . . . . .
H30A H 0.200269 0.200785 0.290320 0.026 Uiso 1 1 calc R U . . .
H30B H 0.310026 0.154632 0.321942 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1409(2) 0.13517(10) 0.36203(15) 0.0274(5) Uani 1 1 d . . . . .
H31A H 0.067071 0.157112 0.374534 0.033 Uiso 1 1 calc R U . . .
H31B H 0.110212 0.110108 0.311811 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1954(2) 0.09825(9) 0.43969(15) 0.0266(5) Uani 1 1 d . . . . .
H32A H 0.126962 0.074081 0.455337 0.032 Uiso 1 1 calc R U . . .
H32B H 0.261923 0.072565 0.424806 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2528(2) 0.13555(9) 0.51616(14) 0.0237(5) Uani 1 1 d . . . . .
H33A H 0.293354 0.110811 0.564559 0.028 Uiso 1 1 calc R U . . .
H33B H 0.184260 0.157774 0.535437 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3522(2) 0.17680(9) 0.49254(14) 0.0217(4) Uani 1 1 d . . . . .
H34A H 0.423878 0.154434 0.477690 0.026 Uiso 1 1 calc R U . . .
H34B H 0.386277 0.200980 0.543154 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4730(2) 0.29725(9) 0.48154(13) 0.0197(4) Uani 1 1 d . . . . .
H35 H 0.516273 0.266625 0.520774 0.024 Uiso 1 1 calc R U . . .
C36 C 0.3845(2) 0.32859(10) 0.53236(14) 0.0227(5) Uani 1 1 d . . . . .
H36A H 0.338386 0.359136 0.495566 0.027 Uiso 1 1 calc R U . . .
H36B H 0.320315 0.301117 0.545890 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4547(2) 0.35551(10) 0.61664(15) 0.0277(5) Uani 1 1 d . . . . .
H37A H 0.393190 0.377189 0.644081 0.033 Uiso 1 1 calc R U . . .
H37B H 0.492000 0.324785 0.656837 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5596(3) 0.39545(11) 0.60019(17) 0.0355(6) Uani 1 1 d . . . . .
H38A H 0.607673 0.409955 0.655807 0.043 Uiso 1 1 calc R U . . .
H38B H 0.521517 0.428717 0.565738 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6499(3) 0.36421(12) 0.55210(17) 0.0389(6) Uani 1 1 d . . . . .
H39A H 0.693723 0.333130 0.588922 0.047 Uiso 1 1 calc R U . . .
H39B H 0.715568 0.391291 0.539681 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5782(2) 0.33863(10) 0.46730(15) 0.0286(5) Uani 1 1 d . . . . .
H40A H 0.539965 0.370077 0.428841 0.034 Uiso 1 1 calc R U . . .
H40B H 0.639356 0.318024 0.438241 0.034 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
Sn1 C1 2.201(2) . ?
Sn1 N1 2.5607(18) . ?
Sn1 P1 2.7214(5) . ?
B1 C15 1.623(3) . ?
B1 C35 1.634(3) . ?
B1 C29 1.649(3) . ?
B1 P1 2.083(2) . ?
P1 C13 1.819(2) . ?
P1 C23 1.823(2) . ?
N1 C9 1.464(3) . ?
N1 C7 1.473(3) . ?
N1 C8 1.475(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.401(3) . ?
N2 C10 1.462(3) . ?
N2 C12 1.465(3) . ?
N2 C11 1.473(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.396(3) . ?
C6 C10 1.505(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C22 1.377(3) . ?
C13 C14 1.430(3) . ?
C14 C19 1.424(3) . ?
C14 C15 1.428(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.406(3) . ?
C16 H16 0.9500 . ?
C18 C17 1.364(3) . ?
C18 C19 1.418(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.417(3) . ?
C20 C21 1.365(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.417(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.403(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.535(3) . ?
C29 C34 1.542(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.524(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.529(3) . ?
C35 C36 1.534(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.534(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 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
C1 Sn1 N1 72.12(7) . . ?
C1 Sn1 P1 93.82(5) . . ?
N1 Sn1 P1 98.08(4) . . ?
C15 B1 C35 114.90(18) . . ?
C15 B1 C29 111.25(17) . . ?
C35 B1 C29 113.41(17) . . ?
C15 B1 P1 95.73(13) . . ?
C35 B1 P1 113.24(14) . . ?
C29 B1 P1 106.76(14) . . ?
C13 P1 C23 110.71(10) . . ?
C13 P1 B1 94.78(9) . . ?
C23 P1 B1 111.06(9) . . ?
C13 P1 Sn1 109.18(7) . . ?
C23 P1 Sn1 101.54(6) . . ?
B1 P1 Sn1 129.12(7) . . ?
C9 N1 C7 109.30(19) . . ?
C9 N1 C8 109.70(19) . . ?
C7 N1 C8 109.74(18) . . ?
C9 N1 Sn1 118.82(14) . . ?
C7 N1 Sn1 107.18(13) . . ?
C8 N1 Sn1 101.70(13) . . ?
C2 C1 C6 117.88(19) . . ?
C2 C1 Sn1 120.58(15) . . ?
C6 C1 Sn1 121.48(15) . . ?
C10 N2 C12 110.13(18) . . ?
C10 N2 C11 111.02(17) . . ?
C12 N2 C11 108.96(18) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 119.7(2) . . ?
C1 C2 C7 119.1(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 C10 119.9(2) . . ?
C1 C6 C10 119.24(18) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C7 C2 111.81(18) . . ?
N1 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C10 C6 112.52(17) . . ?
N2 C10 H10A 109.1 . . ?
C6 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C6 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C22 C13 C14 120.10(19) . . ?
C22 C13 P1 129.95(17) . . ?
C14 C13 P1 109.50(15) . . ?
C19 C14 C15 122.10(19) . . ?
C19 C14 C13 119.56(19) . . ?
C15 C14 C13 118.34(19) . . ?
C16 C15 C14 116.61(19) . . ?
C16 C15 B1 125.20(19) . . ?
C14 C15 B1 118.06(18) . . ?
C15 C16 C17 122.0(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C20 C19 C18 123.6(2) . . ?
C20 C19 C14 118.4(2) . . ?
C18 C19 C14 118.0(2) . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C13 C22 C21 119.9(2) . . ?
C13 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 118.0(2) . . ?
C28 C23 P1 125.15(16) . . ?
C24 C23 P1 116.79(16) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 107.61(16) . . ?
C30 C29 B1 115.34(17) . . ?
C34 C29 B1 112.45(16) . . ?
C30 C29 H29 107.0 . . ?
C34 C29 H29 107.0 . . ?
B1 C29 H29 107.0 . . ?
C31 C30 C29 112.39(18) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 111.60(19) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.63(18) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.17(18) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 112.10(17) . . ?
C33 C34 H34A 109.2 . . ?
C29 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C29 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C40 C35 C36 108.49(18) . . ?
C40 C35 B1 115.50(18) . . ?
C36 C35 B1 114.21(17) . . ?
C40 C35 H35 105.9 . . ?
C36 C35 H35 105.9 . . ?
B1 C35 H35 105.9 . . ?
C37 C36 C35 113.59(18) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 111.06(19) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 110.4(2) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 111.3(2) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C35 C40 C39 112.20(19) . . ?
C35 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C35 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2267956'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 B O P'
_chemical_formula_sum            'C33 H42 B O P'
_chemical_formula_weight         496.44

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'
B B 0.0013 0.0007 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.4512(11)
_cell_length_b                   18.8303(14)
_cell_length_c                   24.5695(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5760.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25448
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.797
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            19833
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4958
_reflns_number_gt                4039
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+13.7663P] 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_number_reflns         4958
_refine_ls_number_parameters     328
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.57439(7) 0.22570(4) 0.40605(3) 0.01241(19) Uani 1 1 d . . . . .
O1 O 0.4413(2) 0.22240(13) 0.48826(10) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.7062(2) 0.19184(16) 0.39036(12) 0.0151(6) Uani 1 1 d . . . . .
B1 B 0.4993(3) 0.18877(18) 0.33597(13) 0.0137(7) Uani 1 1 d . . . . .
C2 C 0.6964(3) 0.14175(15) 0.34660(12) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.5949(2) 0.13385(15) 0.32063(12) 0.0143(7) Uani 1 1 d . . . . .
C4 C 0.5868(3) 0.08037(16) 0.28222(13) 0.0227(8) Uani 1 1 d . . . . .
H4 H 0.520242 0.072910 0.264202 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7730(3) 0.04668(17) 0.29259(14) 0.0256(8) Uani 1 1 d . . . . .
H6 H 0.832200 0.017876 0.282145 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6758(3) 0.03640(18) 0.26915(14) 0.0273(8) Uani 1 1 d . . . . .
H5 H 0.666984 -0.000900 0.243504 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8925(3) 0.16296(18) 0.39996(14) 0.0243(8) Uani 1 1 d . . . . .
H9 H 0.959608 0.170908 0.417341 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8850(3) 0.11303(18) 0.35956(14) 0.0245(8) Uani 1 1 d . . . . .
H8 H 0.947044 0.086678 0.349599 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7871(3) 0.09994(16) 0.33246(13) 0.0197(7) Uani 1 1 d . . . . .
C10 C 0.8026(3) 0.20241(17) 0.41594(13) 0.0184(7) Uani 1 1 d . . . . .
H10 H 0.808385 0.236354 0.444397 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5226(3) 0.19271(16) 0.47463(12) 0.0156(7) Uani 1 1 d . . . . .
C12 C 0.5743(3) 0.13576(16) 0.51039(12) 0.0185(7) Uani 1 1 d . . . . .
C13 C 0.6218(3) 0.07384(17) 0.47777(14) 0.0265(8) Uani 1 1 d . . . . .
H13A H 0.567588 0.055598 0.452435 0.040 Uiso 1 1 calc R U . . .
H13B H 0.643577 0.035922 0.502756 0.040 Uiso 1 1 calc R U . . .
H13C H 0.684452 0.090410 0.457263 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6638(3) 0.1731(2) 0.54295(15) 0.0301(9) Uani 1 1 d . . . . .
H14A H 0.718280 0.191467 0.517796 0.045 Uiso 1 1 calc R U . . .
H14B H 0.697144 0.139150 0.567997 0.045 Uiso 1 1 calc R U . . .
H14C H 0.632994 0.212586 0.563759 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4890(3) 0.10829(19) 0.54978(14) 0.0288(8) Uani 1 1 d . . . . .
H15A H 0.429347 0.087670 0.529123 0.043 Uiso 1 1 calc R U . . .
H15B H 0.462422 0.147673 0.572097 0.043 Uiso 1 1 calc R U . . .
H15C H 0.520560 0.071897 0.573392 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5772(3) 0.32082(15) 0.41916(12) 0.0169(7) Uani 1 1 d . . . . .
C17 C 0.6717(3) 0.35997(17) 0.41848(14) 0.0257(8) Uani 1 1 d . . . . .
H17 H 0.738330 0.337211 0.411358 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6683(4) 0.43271(18) 0.42829(15) 0.0354(9) Uani 1 1 d . . . . .
H18 H 0.732775 0.459704 0.427588 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5717(4) 0.46579(18) 0.43905(15) 0.0356(9) Uani 1 1 d . . . . .
H19 H 0.570191 0.515187 0.446859 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4779(3) 0.42752(18) 0.43849(15) 0.0345(9) Uani 1 1 d . . . . .
H20 H 0.411420 0.450682 0.445262 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4798(3) 0.35517(17) 0.42806(14) 0.0264(8) Uani 1 1 d . . . . .
H21 H 0.414615 0.329011 0.426998 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3843(3) 0.15114(16) 0.34570(12) 0.0156(7) Uani 1 1 d . . . . .
H22 H 0.363182 0.132227 0.309205 0.019 Uiso 1 1 calc R U . . .
C23 C 0.3842(3) 0.08609(16) 0.38343(14) 0.0198(7) Uani 1 1 d . . . . .
H23A H 0.440110 0.052340 0.371068 0.024 Uiso 1 1 calc R U . . .
H23B H 0.402977 0.101434 0.420775 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2755(3) 0.04799(18) 0.38467(15) 0.0274(8) Uani 1 1 d . . . . .
H24A H 0.260339 0.027654 0.348322 0.033 Uiso 1 1 calc R U . . .
H24B H 0.278584 0.008403 0.411150 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1856(3) 0.0985(2) 0.40048(16) 0.0325(9) Uani 1 1 d . . . . .
H25A H 0.196220 0.114639 0.438450 0.039 Uiso 1 1 calc R U . . .
H25B H 0.115861 0.073354 0.398513 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1834(3) 0.16282(18) 0.36257(15) 0.0252(8) Uani 1 1 d . . . . .
H26A H 0.126862 0.196250 0.374713 0.030 Uiso 1 1 calc R U . . .
H26B H 0.165510 0.147130 0.325194 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2919(2) 0.20073(17) 0.36224(13) 0.0181(7) Uani 1 1 d . . . . .
H27A H 0.306423 0.220031 0.398997 0.022 Uiso 1 1 calc R U . . .
H27B H 0.288808 0.241163 0.336536 0.022 Uiso 1 1 calc R U . . .
C28 C 0.4966(3) 0.25936(16) 0.29655(12) 0.0155(7) Uani 1 1 d . . . . .
H28 H 0.456428 0.296962 0.316841 0.019 Uiso 1 1 calc R U . . .
C29 C 0.4349(3) 0.24620(17) 0.24334(13) 0.0217(7) Uani 1 1 d . . . . .
H29A H 0.473464 0.210015 0.221588 0.026 Uiso 1 1 calc R U . . .
H29B H 0.362816 0.227163 0.252029 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4226(3) 0.31406(19) 0.20935(14) 0.0318(9) Uani 1 1 d . . . . .
H30A H 0.386542 0.302339 0.174573 0.038 Uiso 1 1 calc R U . . .
H30B H 0.376469 0.348143 0.229235 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5305(3) 0.3486(2) 0.19744(14) 0.0326(9) Uani 1 1 d . . . . .
H31A H 0.518551 0.394975 0.179399 0.039 Uiso 1 1 calc R U . . .
H31B H 0.571724 0.318130 0.172125 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5956(3) 0.35999(17) 0.24920(14) 0.0273(8) Uani 1 1 d . . . . .
H32A H 0.560064 0.396382 0.272024 0.033 Uiso 1 1 calc R U . . .
H32B H 0.668012 0.377733 0.239555 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6063(3) 0.29111(16) 0.28154(13) 0.0189(7) Uani 1 1 d . . . . .
H33A H 0.647353 0.300549 0.315274 0.023 Uiso 1 1 calc R U . . .
H33B H 0.647168 0.256137 0.259729 0.023 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 C1 1.802(3) . ?
P1 C16 1.820(3) . ?
P1 C11 1.908(3) . ?
P1 B1 2.079(3) . ?
O1 C11 1.204(4) . ?
C1 C10 1.369(4) . ?
C1 C2 1.435(4) . ?
B1 C22 1.615(5) . ?
B1 C3 1.622(5) . ?
B1 C28 1.645(4) . ?
C2 C7 1.420(4) . ?
C2 C3 1.423(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.420(5) . ?
C4 H4 0.9500 . ?
C6 C5 1.355(5) . ?
C6 C7 1.413(5) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C8 1.370(5) . ?
C9 C10 1.400(5) . ?
C9 H9 0.9500 . ?
C8 C7 1.411(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.529(4) . ?
C12 C15 1.527(5) . ?
C12 C13 1.533(4) . ?
C12 C14 1.542(5) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(5) . ?
C16 C21 1.392(5) . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.536(4) . ?
C22 C27 1.536(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.532(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.536(4) . ?
C28 C29 1.536(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.534(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 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
C1 P1 C16 111.61(15) . . ?
C1 P1 C11 112.43(14) . . ?
C16 P1 C11 99.82(13) . . ?
C1 P1 B1 96.56(14) . . ?
C16 P1 B1 118.98(14) . . ?
C11 P1 B1 118.05(14) . . ?
C10 C1 C2 120.9(3) . . ?
C10 C1 P1 130.4(2) . . ?
C2 C1 P1 108.4(2) . . ?
C22 B1 C3 113.9(2) . . ?
C22 B1 C28 115.1(3) . . ?
C3 B1 C28 113.2(3) . . ?
C22 B1 P1 115.0(2) . . ?
C3 B1 P1 94.3(2) . . ?
C28 B1 P1 103.1(2) . . ?
C7 C2 C3 122.6(3) . . ?
C7 C2 C1 118.7(3) . . ?
C3 C2 C1 118.7(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 B1 124.7(3) . . ?
C2 C3 B1 118.8(3) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C7 C6 123.9(3) . . ?
C8 C7 C2 118.4(3) . . ?
C6 C7 C2 117.7(3) . . ?
C1 C10 C9 119.7(3) . . ?
C1 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O1 C11 C12 121.4(3) . . ?
O1 C11 P1 112.3(2) . . ?
C12 C11 P1 126.4(2) . . ?
C15 C12 C11 108.0(3) . . ?
C15 C12 C13 110.0(3) . . ?
C11 C12 C13 113.3(3) . . ?
C15 C12 C14 109.2(3) . . ?
C11 C12 C14 106.4(3) . . ?
C13 C12 C14 109.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 P1 122.5(3) . . ?
C21 C16 P1 117.9(3) . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 108.9(3) . . ?
C23 C22 B1 116.1(3) . . ?
C27 C22 B1 115.9(2) . . ?
C23 C22 H22 104.9 . . ?
C27 C22 H22 104.9 . . ?
B1 C22 H22 104.9 . . ?
C24 C23 C22 112.7(3) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 111.3(3) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 110.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C22 112.3(3) . . ?
C26 C27 H27A 109.1 . . ?
C22 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C22 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C33 C28 C29 107.6(3) . . ?
C33 C28 B1 116.0(3) . . ?
C29 C28 B1 112.4(2) . . ?
C33 C28 H28 106.8 . . ?
C29 C28 H28 106.8 . . ?
B1 C28 H28 106.8 . . ?
C30 C29 C28 112.3(3) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.9(3) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 111.7(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 111.2(3) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C28 112.2(3) . . ?
C32 C33 H33A 109.2 . . ?
C28 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C28 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2267952'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H49 B K O2 P'
_chemical_formula_sum            'C36 H49 B K O2 P'
_chemical_formula_weight         594.63

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'
B B 0.0013 0.0007 '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'
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                   11.7259(5)
_cell_length_b                   13.9936(5)
_cell_length_c                   20.7353(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.2330(10)
_cell_angle_gamma                90
_cell_volume                     3298.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    97874
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.240

_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.926
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            95556
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7585
_reflns_number_gt                5573
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0668P)²+2.7780P] 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_number_reflns         7585
_refine_ls_number_parameters     370
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.045
_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
K1 K 0.67386(5) 0.59714(4) 0.25379(3) 0.03279(15) Uani 1 1 d . U . . .
P1 P 0.66039(5) 0.27711(4) 0.27705(3) 0.02301(14) Uani 1 1 d . U . . .
O1 O 0.5050(2) 0.63809(17) 0.14393(11) 0.0587(6) Uani 1 1 d . U . . .
C1 C 0.76129(18) 0.37722(16) 0.30185(11) 0.0236(4) Uani 1 1 d . U . . .
B1 B 0.5679(2) 0.30675(16) 0.34692(11) 0.0178(4) Uani 1 1 d . U . . .
O2 O 0.58402(19) 0.71136(15) 0.33129(10) 0.0486(5) Uani 1 1 d . U . . .
C2 C 0.75386(18) 0.41491(15) 0.36493(11) 0.0219(4) Uani 1 1 d . U . . .
C3 C 0.66143(18) 0.37993(14) 0.39222(10) 0.0194(4) Uani 1 1 d . U . . .
C4 C 0.6615(2) 0.41172(17) 0.45548(11) 0.0296(5) Uani 1 1 d . U . . .
H4 H 0.6022 0.3894 0.4758 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8383(2) 0.48228(17) 0.39932(13) 0.0312(5) Uani 1 1 d . U . . .
C6 C 0.8328(2) 0.51112(18) 0.46364(13) 0.0384(6) Uani 1 1 d . U . . .
H6 H 0.8891 0.5549 0.4880 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7467(2) 0.47625(19) 0.49076(13) 0.0386(6) Uani 1 1 d . U . . .
H5 H 0.7440 0.4957 0.5342 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9280(2) 0.4815(2) 0.30622(16) 0.0448(7) Uani 1 1 d . U . . .
H9 H 0.9956 0.4997 0.2873 0.054 Uiso 1 1 calc R U . . .
C8 C 0.9249(2) 0.5156(2) 0.36709(15) 0.0433(7) Uani 1 1 d . U . . .
H8 H 0.9809 0.5619 0.3883 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8489(2) 0.41083(19) 0.27353(13) 0.0353(6) Uani 1 1 d . U . . .
H10 H 0.8637 0.3779 0.2336 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5796(2) 0.3023(2) 0.19261(12) 0.0365(6) Uani 1 1 d . U . . .
C12 C 0.4761(3) 0.2504(2) 0.16686(15) 0.0478(7) Uani 1 1 d . U . . .
H12 H 0.4481 0.2071 0.1948 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4133(3) 0.2615(3) 0.10015(16) 0.0607(9) Uani 1 1 d . U . . .
H13 H 0.3426 0.2267 0.0834 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4546(3) 0.3233(3) 0.05893(16) 0.0653(10) Uani 1 1 d . U . . .
H14 H 0.4129 0.3301 0.0137 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5552(3) 0.3744(3) 0.08316(15) 0.0644(10) Uani 1 1 d . U . . .
H15 H 0.5829 0.4168 0.0546 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6173(3) 0.3652(2) 0.14891(14) 0.0489(7) Uani 1 1 d . U . . .
H16 H 0.6867 0.4019 0.1649 0.059 Uiso 1 1 calc R U . . .
C17 C 0.44160(18) 0.35894(14) 0.31288(10) 0.0187(4) Uani 1 1 d . U . . .
H17 H 0.3988 0.3163 0.2761 0.022 Uiso 1 1 calc R U . . .
C18 C 0.45398(19) 0.45668(15) 0.28171(11) 0.0236(5) Uani 1 1 d . U . . .
H18A H 0.4979 0.5002 0.3168 0.028 Uiso 1 1 calc R U . . .
H18B H 0.5007 0.4490 0.2482 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3358(2) 0.50239(18) 0.24838(12) 0.0322(5) Uani 1 1 d . U . . .
H19A H 0.3494 0.5663 0.2312 0.039 Uiso 1 1 calc R U . . .
H19B H 0.2950 0.4626 0.2102 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2585(2) 0.51235(18) 0.29696(13) 0.0348(6) Uani 1 1 d . U . . .
H20A H 0.1806 0.5378 0.2734 0.042 Uiso 1 1 calc R U . . .
H20B H 0.2948 0.5583 0.3324 0.042 Uiso 1 1 calc R U . . .
C21 C 0.24269(19) 0.41620(17) 0.32815(12) 0.0281(5) Uani 1 1 d . U . . .
H21A H 0.1983 0.3726 0.2934 0.034 Uiso 1 1 calc R U . . .
H21B H 0.1965 0.4251 0.3617 0.034 Uiso 1 1 calc R U . . .
C22 C 0.36177(19) 0.37129(16) 0.36130(11) 0.0240(5) Uani 1 1 d . U . . .
H22A H 0.3485 0.3080 0.3795 0.029 Uiso 1 1 calc R U . . .
H22B H 0.4024 0.4121 0.3989 0.029 Uiso 1 1 calc R U . . .
C23 C 0.55525(18) 0.20809(15) 0.38754(10) 0.0208(4) Uani 1 1 d . U . . .
H23 H 0.5158 0.2264 0.4233 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4778(2) 0.13189(16) 0.34566(11) 0.0272(5) Uani 1 1 d . U . . .
H24A H 0.3986 0.1591 0.3270 0.033 Uiso 1 1 calc R U . . .
H24B H 0.5115 0.1147 0.3079 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4653(2) 0.04130(17) 0.38426(14) 0.0372(6) Uani 1 1 d . U . . .
H25A H 0.4214 0.0563 0.4182 0.045 Uiso 1 1 calc R U . . .
H25B H 0.4194 -0.0066 0.3534 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5846(2) -0.00055(18) 0.41831(14) 0.0389(6) Uani 1 1 d . U . . .
H26A H 0.6243 -0.0232 0.3842 0.047 Uiso 1 1 calc R U . . .
H26B H 0.5735 -0.0561 0.4457 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6616(2) 0.07349(18) 0.46232(14) 0.0382(6) Uani 1 1 d . U . . .
H27A H 0.7405 0.0460 0.4814 0.046 Uiso 1 1 calc R U . . .
H27B H 0.6265 0.0906 0.4996 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6737(2) 0.16304(17) 0.42269(13) 0.0316(5) Uani 1 1 d . U . . .
H28A H 0.7172 0.1466 0.3889 0.038 Uiso 1 1 calc R U . . .
H28B H 0.7208 0.2109 0.4531 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4187(3) 0.5823(2) 0.09887(15) 0.0532(8) Uani 1 1 d . U . . .
H29A H 0.3934 0.5273 0.1220 0.064 Uiso 1 1 calc R U . . .
H29B H 0.4501 0.5580 0.0618 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3196(3) 0.6490(3) 0.07402(19) 0.0613(9) Uani 1 1 d . U . . .
H30A H 0.2697 0.6548 0.1060 0.074 Uiso 1 1 calc R U . . .
H30B H 0.2703 0.6278 0.0305 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3806(3) 0.7419(2) 0.06754(17) 0.0523(8) Uani 1 1 d . U . . .
H31A H 0.3995 0.7471 0.0237 0.063 Uiso 1 1 calc R U . . .
H31B H 0.3320 0.7973 0.0737 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4897(3) 0.7351(3) 0.1226(2) 0.0708(11) Uani 1 1 d . U . . .
H32A H 0.5586 0.7566 0.1067 0.085 Uiso 1 1 calc R U . . .
H32B H 0.4827 0.7766 0.1601 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4700(3) 0.7496(3) 0.32700(18) 0.0578(8) Uani 1 1 d . U . . .
H33A H 0.4101 0.7143 0.2935 0.069 Uiso 1 1 calc R U . . .
H33B H 0.4670 0.8179 0.3142 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4475(3) 0.7381(3) 0.3961(2) 0.0717(11) Uani 1 1 d . U . . .
H34A H 0.4271 0.8002 0.4132 0.086 Uiso 1 1 calc R U . . .
H34B H 0.3828 0.6923 0.3951 0.086 Uiso 1 1 calc R U . . .
C35 C 0.5592(4) 0.7016(3) 0.4375(2) 0.0830(13) Uani 1 1 d . U . . .
H35A H 0.5536 0.6322 0.4456 0.100 Uiso 1 1 calc R U . . .
H35B H 0.5803 0.7351 0.4808 0.100 Uiso 1 1 calc R U . . .
C36 C 0.6480(3) 0.7206(3) 0.39897(16) 0.0589(9) Uani 1 1 d . U . . .
H36A H 0.6811 0.7857 0.4080 0.071 Uiso 1 1 calc R U . . .
H36B H 0.7130 0.6736 0.4101 0.071 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 O2 2.661(2) . ?
K1 O1 2.687(2) . ?
K1 C10 3.281(3) . ?
K1 C1 3.318(2) . ?
K1 C9 3.330(3) . ?
K1 P1 3.3378(8) 2_655 ?
K1 C18 3.403(2) . ?
K1 C2 3.410(2) . ?
K1 C8 3.477(3) . ?
P1 C11 1.809(3) . ?
P1 C1 1.824(2) . ?
P1 B1 2.054(2) . ?
P1 K1 3.3377(8) 2_645 ?
O1 C32 1.426(4) . ?
O1 C29 1.429(4) . ?
C1 C10 1.385(3) . ?
C1 C2 1.433(3) . ?
B1 C3 1.621(3) . ?
B1 C23 1.643(3) . ?
B1 C17 1.647(3) . ?
O2 C33 1.423(4) . ?
O2 C36 1.425(4) . ?
C2 C7 1.425(3) . ?
C2 C3 1.427(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.411(3) . ?
C4 H4 0.9500 . ?
C7 C6 1.410(4) . ?
C7 C8 1.425(4) . ?
C6 C5 1.361(4) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C8 1.358(4) . ?
C9 C10 1.410(4) . ?
C9 H9 1.0000 . ?
C8 H8 0.9500 . ?
C10 H10 1.0000 . ?
C11 C12 1.403(4) . ?
C11 C16 1.410(4) . ?
C12 C13 1.407(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.535(3) . ?
C17 C22 1.541(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(3) . ?
C23 C28 1.536(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.480(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.506(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.494(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.469(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.483(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 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 O1 93.73(7) . . ?
O2 K1 C10 136.93(7) . . ?
O1 K1 C10 125.68(7) . . ?
O2 K1 C1 120.98(6) . . ?
O1 K1 C1 124.14(7) . . ?
C10 K1 C1 24.22(5) . . ?
O2 K1 C9 123.38(8) . . ?
O1 K1 C9 142.59(8) . . ?
C10 K1 C9 24.63(7) . . ?
C1 K1 C9 42.76(6) . . ?
O2 K1 P1 89.89(5) . 2_655 ?
O1 K1 P1 91.10(5) . 2_655 ?
C10 K1 P1 104.33(5) . 2_655 ?
C1 K1 P1 127.29(4) . 2_655 ?
C9 K1 P1 84.98(5) . 2_655 ?
O2 K1 C18 79.35(6) . . ?
O1 K1 C18 80.56(6) . . ?
C10 K1 C18 89.81(6) . . ?
C1 K1 C18 66.69(5) . . ?
C9 K1 C18 108.58(6) . . ?
P1 K1 C18 165.85(4) 2_655 . ?
O2 K1 C2 97.18(6) . . ?
O1 K1 C2 139.05(6) . . ?
C10 K1 C2 42.43(6) . . ?
C1 K1 C2 24.54(5) . . ?
C9 K1 C2 48.75(6) . . ?
P1 K1 C2 128.12(4) 2_655 . ?
C18 K1 C2 63.08(5) . . ?
O2 K1 C8 100.62(7) . . ?
O1 K1 C8 165.45(8) . . ?
C10 K1 C8 41.85(7) . . ?
C1 K1 C8 49.08(6) . . ?
C9 K1 C8 22.89(7) . . ?
P1 K1 C8 86.61(4) 2_655 . ?
C18 K1 C8 104.28(6) . . ?
C2 K1 C8 41.54(5) . . ?
C11 P1 C1 105.80(12) . . ?
C11 P1 B1 113.68(11) . . ?
C1 P1 B1 93.69(10) . . ?
C11 P1 K1 98.79(8) . 2_645 ?
C1 P1 K1 105.41(7) . 2_645 ?
B1 P1 K1 136.11(7) . 2_645 ?
C32 O1 C29 107.6(2) . . ?
C32 O1 K1 118.44(19) . . ?
C29 O1 K1 133.91(19) . . ?
C10 C1 C2 118.7(2) . . ?
C10 C1 P1 129.7(2) . . ?
C2 C1 P1 111.06(15) . . ?
C10 C1 K1 76.37(13) . . ?
C2 C1 K1 81.32(12) . . ?
P1 C1 K1 119.76(9) . . ?
C3 B1 C23 111.55(17) . . ?
C3 B1 C17 112.17(17) . . ?
C23 B1 C17 114.03(17) . . ?
C3 B1 P1 97.88(13) . . ?
C23 B1 P1 108.78(14) . . ?
C17 B1 P1 111.25(14) . . ?
C33 O2 C36 106.7(2) . . ?
C33 O2 K1 133.93(19) . . ?
C36 O2 K1 117.29(17) . . ?
C7 C2 C3 122.0(2) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C1 117.28(19) . . ?
C7 C2 K1 83.42(13) . . ?
C3 C2 K1 114.52(13) . . ?
C1 C2 K1 74.14(12) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 B1 126.48(19) . . ?
C2 C3 B1 117.29(18) . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C7 C8 123.6(2) . . ?
C6 C7 C2 118.4(2) . . ?
C8 C7 C2 118.0(2) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 K1 84.65(17) . . ?
C10 C9 K1 75.75(14) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
K1 C9 H9 118.7 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 K1 72.47(15) . . ?
C7 C8 K1 80.87(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
K1 C8 H8 117.6 . . ?
C1 C10 C9 120.2(3) . . ?
C1 C10 K1 79.41(13) . . ?
C9 C10 K1 79.62(15) . . ?
C1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
K1 C10 H10 119.6 . . ?
C12 C11 C16 117.2(3) . . ?
C12 C11 P1 117.8(2) . . ?
C16 C11 P1 124.8(2) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 C22 108.05(17) . . ?
C18 C17 B1 114.04(17) . . ?
C22 C17 B1 113.39(17) . . ?
C18 C17 H17 107.0 . . ?
C22 C17 H17 107.0 . . ?
B1 C17 H17 107.0 . . ?
C19 C18 C17 113.22(18) . . ?
C19 C18 K1 108.78(13) . . ?
C17 C18 K1 137.77(13) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
K1 C18 H18A 59.4 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
K1 C18 H18B 51.0 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 111.18(19) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.11(19) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 112.73(18) . . ?
C21 C22 H22A 109.0 . . ?
C17 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 108.99(18) . . ?
C24 C23 B1 114.31(17) . . ?
C28 C23 B1 113.76(17) . . ?
C24 C23 H23 106.4 . . ?
C28 C23 H23 106.4 . . ?
B1 C23 H23 106.4 . . ?
C25 C24 C23 113.75(19) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 111.5(2) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.0(2) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 110.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C23 113.6(2) . . ?
C27 C28 H28A 108.8 . . ?
C23 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C23 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O1 C29 C30 104.6(3) . . ?
O1 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O1 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C31 103.1(3) . . ?
C29 C30 H30A 111.1 . . ?
C31 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C30 102.3(3) . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O1 C32 C31 108.4(3) . . ?
O1 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O1 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C34 106.1(3) . . ?
O2 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 104.4(3) . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C34 C35 C36 105.5(3) . . ?
C34 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
O2 C36 C35 104.1(3) . . ?
O2 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O2 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2267955'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H106 B2 Na2 O8 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C88 H122 B2 Na2 O10 P2'
_chemical_formula_weight         1469.39

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   11.2912(16)
_cell_length_b                   12.339(2)
_cell_length_c                   15.225(3)
_cell_angle_alpha                79.661(5)
_cell_angle_beta                 79.404(6)
_cell_angle_gamma                88.828(5)
_cell_volume                     2051.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    65731
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4803
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.644
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            65674
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9469
_reflns_number_gt                7330
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0765P)²+1.9285P] 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_number_reflns         9469
_refine_ls_number_parameters     535
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.18847(4) 0.32969(4) 0.72935(3) 0.01939(12) Uani 1 1 d . . . . .
Na1 Na 0.49662(8) 0.62590(7) 0.51169(6) 0.0314(2) Uani 1 1 d . . . . .
O1 O 0.39048(12) 0.47348(11) 0.59190(9) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.19024(17) 0.25579(16) 0.63628(13) 0.0221(4) Uani 1 1 d . . . . .
B1 B 0.11146(19) 0.20468(17) 0.82910(14) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.59265(14) 0.54029(14) 0.63552(11) 0.0386(4) Uani 1 1 d . . . . .
C2 C 0.12641(17) 0.15416(15) 0.66775(13) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.07449(17) 0.12695(16) 0.76234(14) 0.0237(4) Uani 1 1 d . . . . .
O3 O 0.36511(15) 0.70614(15) 0.41691(14) 0.0495(5) Uani 1 1 d . . . . .
C4 C 0.00569(19) 0.03171(17) 0.78931(16) 0.0304(4) Uani 1 1 d . . . . .
H4 H -0.033340 0.012493 0.850914 0.037 Uiso 1 1 calc R U . . .
O4 O 0.4582(3) 0.76410(18) 0.59719(17) 0.0801(8) Uani 1 1 d . . . . .
C5 C -0.0083(2) -0.03836(18) 0.72745(18) 0.0371(5) Uani 1 1 d . . . . .
H5 H -0.055930 -0.103632 0.748713 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0452(2) -0.01410(18) 0.63779(17) 0.0354(5) Uani 1 1 d . . . . .
H6 H 0.036500 -0.063263 0.597925 0.042 Uiso 1 1 calc R U . . .
C7 C 0.11329(19) 0.08435(17) 0.60481(15) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.1679(2) 0.1188(2) 0.51258(15) 0.0348(5) Uani 1 1 d . . . . .
H8 H 0.163068 0.072156 0.470033 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2274(2) 0.2180(2) 0.48360(15) 0.0337(5) Uani 1 1 d . . . . .
H9 H 0.262540 0.239332 0.421310 0.040 Uiso 1 1 calc R U . . .
C11 C 0.22391(18) 0.14825(16) 0.87678(13) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.262804 0.207803 0.898737 0.029 Uiso 1 1 calc R U . . .
C10 C 0.23715(19) 0.28910(18) 0.54530(13) 0.0273(4) Uani 1 1 d . . . . .
H10 H 0.275644 0.359101 0.524264 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4264(2) 0.05037(19) 0.85908(16) 0.0348(5) Uani 1 1 d . . . . .
H13A H 0.486422 0.017787 0.815515 0.042 Uiso 1 1 calc R U . . .
H13B H 0.466800 0.110027 0.878590 0.042 Uiso 1 1 calc R U . . .
C12 C 0.32265(18) 0.09795(17) 0.81279(14) 0.0269(4) Uani 1 1 d . . . . .
H12A H 0.286473 0.038769 0.789744 0.032 Uiso 1 1 calc R U . . .
H12B H 0.354991 0.155454 0.760031 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3790(2) -0.0378(2) 0.94145(17) 0.0385(5) Uani 1 1 d . . . . .
H14A H 0.345815 -0.100738 0.921087 0.046 Uiso 1 1 calc R U . . .
H14B H 0.446107 -0.065060 0.972759 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2811(2) 0.00814(19) 1.00735(15) 0.0356(5) Uani 1 1 d . . . . .
H15A H 0.316711 0.065221 1.033130 0.043 Uiso 1 1 calc R U . . .
H15B H 0.248135 -0.051682 1.058014 0.043 Uiso 1 1 calc R U . . .
C16 C 0.17888(19) 0.05850(18) 0.96016(15) 0.0311(5) Uani 1 1 d . . . . .
H16A H 0.119333 0.090918 1.004142 0.037 Uiso 1 1 calc R U . . .
H16B H 0.137541 -0.000614 0.940698 0.037 Uiso 1 1 calc R U . . .
C17 C 0.00124(17) 0.24231(16) 0.90182(13) 0.0221(4) Uani 1 1 d . . . . .
H17 H -0.029326 0.173132 0.944459 0.026 Uiso 1 1 calc R U . . .
C18 C 0.04162(19) 0.31774(18) 0.96122(14) 0.0276(4) Uani 1 1 d . . . . .
H18A H 0.109368 0.282929 0.988403 0.033 Uiso 1 1 calc R U . . .
H18B H 0.071420 0.388550 0.922345 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0593(2) 0.3406(2) 1.03713(16) 0.0375(5) Uani 1 1 d . . . . .
H19A H -0.083141 0.271211 1.080255 0.045 Uiso 1 1 calc R U . . .
H19B H -0.029608 0.392868 1.070768 0.045 Uiso 1 1 calc R U . . .
C20 C -0.1683(2) 0.3889(2) 0.99912(17) 0.0395(5) Uani 1 1 d . . . . .
H20A H -0.147202 0.462992 0.962530 0.047 Uiso 1 1 calc R U . . .
H20B H -0.234615 0.397068 1.049870 0.047 Uiso 1 1 calc R U . . .
C21 C -0.21067(19) 0.31557(19) 0.94004(16) 0.0331(5) Uani 1 1 d . . . . .
H21A H -0.277768 0.351714 0.912809 0.040 Uiso 1 1 calc R U . . .
H21B H -0.241376 0.244732 0.978400 0.040 Uiso 1 1 calc R U . . .
C22 C -0.10875(18) 0.29318(18) 0.86426(14) 0.0283(4) Uani 1 1 d . . . . .
H22A H -0.084093 0.363157 0.822116 0.034 Uiso 1 1 calc R U . . .
H22B H -0.138601 0.242426 0.829455 0.034 Uiso 1 1 calc R U . . .
C23 C 0.10584(17) 0.45523(15) 0.69894(12) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.0255(2) 0.46147(17) 0.63930(14) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.015192 0.400315 0.611261 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0401(2) 0.55692(19) 0.62039(16) 0.0360(5) Uani 1 1 d . . . . .
H25 H -0.095326 0.560702 0.579821 0.043 Uiso 1 1 calc R U . . .
C26 C -0.0247(2) 0.64619(19) 0.66080(16) 0.0359(5) Uani 1 1 d . . . . .
H26 H -0.068813 0.711580 0.647437 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0544(2) 0.64066(18) 0.72031(16) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.064289 0.701994 0.748239 0.041 Uiso 1 1 calc R U . . .
C28 C 0.11967(19) 0.54545(17) 0.73955(14) 0.0271(4) Uani 1 1 d . . . . .
H28 H 0.174096 0.541921 0.780687 0.033 Uiso 1 1 calc R U . . .
C29 C 0.33328(17) 0.37208(16) 0.74031(13) 0.0231(4) Uani 1 1 d . . . . .
H29 H 0.359030 0.348228 0.796564 0.028 Uiso 1 1 calc R U . . .
C30 C 0.40972(17) 0.43704(16) 0.67244(13) 0.0235(4) Uani 1 1 d . . . . .
C31 C 0.53131(19) 0.47157(19) 0.69135(15) 0.0324(5) Uani 1 1 d . . . . .
C32 C 0.5744(3) 0.4216(3) 0.7770(2) 0.0594(9) Uani 1 1 d . . . . .
H32A H 0.565663 0.341214 0.786756 0.089 Uiso 1 1 calc R U . . .
H32B H 0.526417 0.449461 0.828489 0.089 Uiso 1 1 calc R U . . .
H32C H 0.659411 0.441316 0.771653 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2403(2) 0.6740(3) 0.4463(3) 0.0638(9) Uani 1 1 d . . . . .
H33A H 0.223884 0.641471 0.511777 0.077 Uiso 1 1 calc R U . . .
H33B H 0.218333 0.619188 0.411627 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1720(3) 0.7758(4) 0.4288(4) 0.1035(17) Uani 1 1 d . . . . .
H34A H 0.096787 0.760898 0.408109 0.124 Uiso 1 1 calc R U . . .
H34B H 0.150943 0.808303 0.484517 0.124 Uiso 1 1 calc R U . . .
C35 C 0.2517(4) 0.8505(4) 0.3576(4) 0.0992(15) Uani 1 1 d . . . . .
H35A H 0.231589 0.848319 0.297349 0.119 Uiso 1 1 calc R U . . .
H35B H 0.243254 0.927139 0.368855 0.119 Uiso 1 1 calc R U . . .
C36 C 0.3741(3) 0.8124(3) 0.3609(3) 0.0709(10) Uani 1 1 d . . . . .
H36A H 0.417906 0.808147 0.299057 0.085 Uiso 1 1 calc R U . . .
H36B H 0.418217 0.863914 0.386645 0.085 Uiso 1 1 calc R U . . .
C37 C 0.3782(4) 0.7342(3) 0.6791(3) 0.0812(12) Uani 1 1 d . . . . .
H37A H 0.420125 0.690455 0.725044 0.097 Uiso 1 1 calc R U . . .
H37B H 0.311086 0.689127 0.670672 0.097 Uiso 1 1 calc R U . . .
C38 C 0.3310(4) 0.8381(3) 0.7098(3) 0.0735(10) Uani 1 1 d . . . . .
H38A H 0.362662 0.849578 0.763969 0.088 Uiso 1 1 calc R U . A 1
H38B H 0.241859 0.837042 0.724001 0.088 Uiso 1 1 calc R U . A 1
C39 C 0.3784(11) 0.9270(9) 0.6275(8) 0.062(3) Uani 0.479(17) 1 d . . P B 1
H39A H 0.326917 0.933947 0.580760 0.074 Uiso 0.479(17) 1 calc R U P B 1
H39B H 0.386904 0.999555 0.644953 0.074 Uiso 0.479(17) 1 calc R U P B 1
C40 C 0.4991(8) 0.8780(5) 0.5966(7) 0.047(2) Uani 0.479(17) 1 d . . P B 1
H40A H 0.537972 0.914912 0.535135 0.056 Uiso 0.479(17) 1 calc R U P B 1
H40B H 0.554464 0.879672 0.639803 0.056 Uiso 0.479(17) 1 calc R U P B 1
O5 O 0.5337(5) 0.6895(9) 0.8494(5) 0.121(3) Uani 0.519(7) 1 d D . P C 1
C41 C 0.5330(10) 0.6318(12) 0.9432(7) 0.127(2) Uani 0.519(7) 1 d D U P C 1
H41A H 0.468321 0.658080 0.987424 0.152 Uiso 0.519(7) 1 calc R U P C 1
H41B H 0.526526 0.550862 0.949001 0.152 Uiso 0.519(7) 1 calc R U P C 1
C42 C 0.6486(8) 0.6660(9) 0.9511(6) 0.0902(19) Uani 0.519(7) 1 d D U P C 1
H42A H 0.677707 0.615482 1.000637 0.108 Uiso 0.519(7) 1 calc R U P C 1
H42B H 0.644656 0.741083 0.965936 0.108 Uiso 0.519(7) 1 calc R U P C 1
C43 C 0.7335(7) 0.6656(9) 0.8629(5) 0.0833(17) Uani 0.519(7) 1 d D U P C 1
H43A H 0.808698 0.707425 0.859280 0.100 Uiso 0.519(7) 1 calc R U P C 1
H43B H 0.753431 0.589822 0.852763 0.100 Uiso 0.519(7) 1 calc R U P C 1
C44 C 0.6602(7) 0.7206(9) 0.8008(7) 0.0958(19) Uani 0.519(7) 1 d D U P C 1
H44A H 0.678135 0.694264 0.742066 0.115 Uiso 0.519(7) 1 calc R U P C 1
H44B H 0.673000 0.801419 0.789604 0.115 Uiso 0.519(7) 1 calc R U P C 1
C39A C 0.4214(12) 0.9240(8) 0.6522(8) 0.066(3) Uani 0.521(17) 1 d . . P B 2
H39C H 0.494257 0.927635 0.679178 0.079 Uiso 0.521(17) 1 calc R U P B 2
H39D H 0.385360 0.998026 0.642267 0.079 Uiso 0.521(17) 1 calc R U P B 2
C40A C 0.4482(13) 0.8760(6) 0.5651(6) 0.065(3) Uani 0.521(17) 1 d . . P B 2
H40C H 0.381793 0.890374 0.530384 0.078 Uiso 0.521(17) 1 calc R U P B 2
H40D H 0.524257 0.906835 0.526021 0.078 Uiso 0.521(17) 1 calc R U P B 2
O5A O 0.5750(9) 0.7735(9) 0.8383(6) 0.1261(19) Uani 0.481(7) 1 d . U P C 2
C41A C 0.5387(7) 0.6963(8) 0.9292(6) 0.0707(17) Uani 0.481(7) 1 d . U P C 2
H41C H 0.470650 0.648012 0.927206 0.085 Uiso 0.481(7) 1 calc R U P C 2
H41D H 0.513409 0.739297 0.978359 0.085 Uiso 0.481(7) 1 calc R U P C 2
C42A C 0.6490(7) 0.6272(7) 0.9463(6) 0.0602(16) Uani 0.481(7) 1 d . U P C 2
H42C H 0.647260 0.553093 0.930280 0.072 Uiso 0.481(7) 1 calc R U P C 2
H42D H 0.665682 0.622366 1.008530 0.072 Uiso 0.481(7) 1 calc R U P C 2
C43A C 0.7355(8) 0.7143(8) 0.8710(6) 0.0736(17) Uani 0.481(7) 1 d . U P C 2
H43C H 0.758592 0.772278 0.902161 0.088 Uiso 0.481(7) 1 calc R U P C 2
H43D H 0.810152 0.675146 0.850760 0.088 Uiso 0.481(7) 1 calc R U P C 2
C44A C 0.6965(12) 0.7657(11) 0.7955(9) 0.111(2) Uani 0.481(7) 1 d . U P C 2
H44C H 0.705705 0.720083 0.747451 0.134 Uiso 0.481(7) 1 calc R U P C 2
H44D H 0.735437 0.838701 0.770899 0.134 Uiso 0.481(7) 1 calc R U P C 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 C29 1.772(2) . ?
P1 C1 1.8146(19) . ?
P1 C23 1.8239(19) . ?
P1 B1 2.042(2) . ?
Na1 O1 2.2791(16) . ?
Na1 O4 2.313(2) . ?
Na1 O3 2.341(2) . ?
Na1 O1 2.3468(16) 2_666 ?
Na1 O2 2.4158(19) . ?
Na1 C30 3.039(2) 2_666 ?
Na1 C30 3.090(2) . ?
Na1 C10 3.120(2) 2_666 ?
Na1 C31 3.124(2) . ?
Na1 Na1 3.1880(17) 2_666 ?
O1 C30 1.284(2) . ?
C1 C10 1.380(3) . ?
C1 C2 1.420(3) . ?
B1 C17 1.626(3) . ?
B1 C3 1.628(3) . ?
B1 C11 1.657(3) . ?
O2 C31 1.212(3) . ?
C2 C7 1.427(3) . ?
C2 C3 1.433(3) . ?
C3 C4 1.378(3) . ?
O3 C36 1.425(3) . ?
O3 C33 1.439(3) . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
O4 C40A 1.389(7) . ?
O4 C37 1.393(4) . ?
O4 C40 1.486(7) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(3) . ?
C8 C9 1.369(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C11 C12 1.538(3) . ?
C11 C16 1.542(3) . ?
C11 H11 1.0000 . ?
C10 H10 0.9500 . ?
C13 C14 1.527(3) . ?
C13 C12 1.530(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.537(3) . ?
C17 C22 1.538(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.389(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.363(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.537(3) . ?
C31 C32 1.500(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.470(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.467(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.457(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.497(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39A 1.521(10) . ?
C38 C39 1.531(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.509(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O5 C41 1.475(8) . ?
O5 C44 1.506(8) . ?
C41 C42 1.412(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.500(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.441(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C39A C40A 1.526(15) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
O5A C44A 1.416(15) . ?
O5A C41A 1.525(12) . ?
C41A C42A 1.531(11) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.616(11) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.353(14) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 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
C29 P1 C1 113.78(9) . . ?
C29 P1 C23 106.45(9) . . ?
C1 P1 C23 104.59(9) . . ?
C29 P1 B1 114.66(9) . . ?
C1 P1 B1 95.75(9) . . ?
C23 P1 B1 120.95(9) . . ?
O1 Na1 O4 107.35(8) . . ?
O1 Na1 O3 102.15(7) . . ?
O4 Na1 O3 90.60(10) . . ?
O1 Na1 O1 92.88(6) . 2_666 ?
O4 Na1 O1 156.58(9) . 2_666 ?
O3 Na1 O1 96.67(7) . 2_666 ?
O1 Na1 O2 69.43(6) . . ?
O4 Na1 O2 83.13(9) . . ?
O3 Na1 O2 167.22(7) . . ?
O1 Na1 O2 93.43(6) 2_666 . ?
O1 Na1 C30 103.53(6) . 2_666 ?
O4 Na1 C30 147.84(8) . 2_666 ?
O3 Na1 C30 74.19(7) . 2_666 ?
O1 Na1 C30 23.36(5) 2_666 2_666 ?
O2 Na1 C30 116.55(6) . 2_666 ?
O1 Na1 C30 21.63(5) . . ?
O4 Na1 C30 94.82(8) . . ?
O3 Na1 C30 120.77(7) . . ?
O1 Na1 C30 100.41(6) 2_666 . ?
O2 Na1 C30 49.20(5) . . ?
C30 Na1 C30 117.32(5) 2_666 . ?
O1 Na1 C10 139.26(6) . 2_666 ?
O4 Na1 C10 88.27(8) . 2_666 ?
O3 Na1 C10 115.38(6) . 2_666 ?
O1 Na1 C10 68.49(6) 2_666 2_666 ?
O2 Na1 C10 75.69(6) . 2_666 ?
C30 Na1 C10 73.79(6) 2_666 2_666 ?
C30 Na1 C10 123.70(6) . 2_666 ?
O1 Na1 C31 49.44(5) . . ?
O4 Na1 C31 86.50(9) . . ?
O3 Na1 C31 148.26(7) . . ?
O1 Na1 C31 98.43(6) 2_666 . ?
O2 Na1 C31 20.65(5) . . ?
C30 Na1 C31 121.19(6) 2_666 . ?
C30 Na1 C31 28.64(5) . . ?
C10 Na1 C31 96.13(6) 2_666 . ?
O1 Na1 Na1 47.32(4) . 2_666 ?
O4 Na1 Na1 152.71(8) . 2_666 ?
O3 Na1 Na1 103.65(7) . 2_666 ?
O1 Na1 Na1 45.56(4) 2_666 2_666 ?
O2 Na1 Na1 78.05(5) . 2_666 ?
C30 Na1 Na1 59.43(5) 2_666 2_666 ?
C30 Na1 Na1 57.89(4) . 2_666 ?
C10 Na1 Na1 105.77(5) 2_666 2_666 ?
C31 Na1 Na1 69.09(5) . 2_666 ?
C30 O1 Na1 117.51(12) . . ?
C30 O1 Na1 110.21(12) . 2_666 ?
Na1 O1 Na1 87.12(6) . 2_666 ?
C10 C1 C2 120.81(18) . . ?
C10 C1 P1 128.79(16) . . ?
C2 C1 P1 110.29(14) . . ?
C17 B1 C3 115.96(16) . . ?
C17 B1 C11 113.06(15) . . ?
C3 B1 C11 109.72(15) . . ?
C17 B1 P1 114.44(13) . . ?
C3 B1 P1 96.82(12) . . ?
C11 B1 P1 105.29(13) . . ?
C31 O2 Na1 114.72(14) . . ?
C1 C2 C7 119.57(18) . . ?
C1 C2 C3 118.09(17) . . ?
C7 C2 C3 122.32(18) . . ?
C4 C3 C2 116.53(18) . . ?
C4 C3 B1 125.93(18) . . ?
C2 C3 B1 117.31(17) . . ?
C36 O3 C33 109.6(2) . . ?
C36 O3 Na1 128.05(19) . . ?
C33 O3 Na1 115.89(18) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C40A O4 C37 109.5(4) . . ?
C37 O4 C40 105.5(4) . . ?
C40A O4 Na1 127.1(4) . . ?
C37 O4 Na1 114.56(19) . . ?
C40 O4 Na1 139.8(3) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 123.9(2) . . ?
C6 C7 C2 118.1(2) . . ?
C8 C7 C2 118.0(2) . . ?
C9 C8 C7 121.36(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C12 C11 C16 107.96(16) . . ?
C12 C11 B1 114.84(16) . . ?
C16 C11 B1 111.86(16) . . ?
C12 C11 H11 107.3 . . ?
C16 C11 H11 107.3 . . ?
B1 C11 H11 107.3 . . ?
C1 C10 C9 119.4(2) . . ?
C1 C10 Na1 119.00(13) . 2_666 ?
C9 C10 Na1 103.56(14) . 2_666 ?
C1 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
Na1 C10 H10 44.6 2_666 . ?
C14 C13 C12 110.20(18) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C12 C11 112.86(18) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C15 C14 C13 110.90(18) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.37(19) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 112.67(18) . . ?
C15 C16 H16A 109.1 . . ?
C11 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 108.89(16) . . ?
C18 C17 B1 113.40(16) . . ?
C22 C17 B1 116.90(16) . . ?
C18 C17 H17 105.6 . . ?
C22 C17 H17 105.6 . . ?
B1 C17 H17 105.6 . . ?
C19 C18 C17 112.97(18) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 111.05(19) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.24(19) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.66(18) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 111.96(17) . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 119.11(18) . . ?
C24 C23 P1 121.68(15) . . ?
C28 C23 P1 119.15(15) . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.40(19) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 P1 123.60(15) . . ?
C30 C29 H29 118.2 . . ?
P1 C29 H29 118.2 . . ?
O1 C30 C29 126.09(18) . . ?
O1 C30 C31 115.20(17) . . ?
C29 C30 C31 118.70(17) . . ?
O1 C30 Na1 46.43(9) . 2_666 ?
C29 C30 Na1 123.48(14) . 2_666 ?
C31 C30 Na1 97.44(12) . 2_666 ?
O1 C30 Na1 40.86(9) . . ?
C29 C30 Na1 159.37(14) . . ?
C31 C30 Na1 76.90(11) . . ?
Na1 C30 Na1 62.67(5) 2_666 . ?
O2 C31 C32 120.1(2) . . ?
O2 C31 C30 118.81(19) . . ?
C32 C31 C30 121.1(2) . . ?
O2 C31 Na1 44.63(11) . . ?
C32 C31 Na1 163.77(17) . . ?
C30 C31 Na1 74.46(11) . . ?
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 . . ?
O3 C33 C34 105.5(3) . . ?
O3 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O3 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 105.7(3) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C36 C35 C34 106.5(3) . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
O3 C36 C35 107.3(3) . . ?
O3 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O3 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
O4 C37 C38 107.5(3) . . ?
O4 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O4 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 C39A 102.2(4) . . ?
C37 C38 C39 102.8(5) . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 99.0(8) . . ?
C40 C39 H39A 112.0 . . ?
C38 C39 H39A 112.0 . . ?
C40 C39 H39B 112.0 . . ?
C38 C39 H39B 112.0 . . ?
H39A C39 H39B 109.6 . . ?
O4 C40 C39 98.8(8) . . ?
O4 C40 H40A 112.0 . . ?
C39 C40 H40A 112.0 . . ?
O4 C40 H40B 112.0 . . ?
C39 C40 H40B 112.0 . . ?
H40A C40 H40B 109.7 . . ?
C41 O5 C44 110.9(6) . . ?
C42 C41 O5 97.7(8) . . ?
C42 C41 H41A 112.2 . . ?
O5 C41 H41A 112.2 . . ?
C42 C41 H41B 112.2 . . ?
O5 C41 H41B 112.2 . . ?
H41A C41 H41B 109.8 . . ?
C41 C42 C43 109.1(9) . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 C42 99.6(8) . . ?
C44 C43 H43A 111.8 . . ?
C42 C43 H43A 111.8 . . ?
C44 C43 H43B 111.8 . . ?
C42 C43 H43B 111.8 . . ?
H43A C43 H43B 109.6 . . ?
C43 C44 O5 103.3(7) . . ?
C43 C44 H44A 111.1 . . ?
O5 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
O5 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
C38 C39A C40A 99.5(7) . . ?
C38 C39A H39C 111.9 . . ?
C40A C39A H39C 111.9 . . ?
C38 C39A H39D 111.9 . . ?
C40A C39A H39D 111.9 . . ?
H39C C39A H39D 109.6 . . ?
O4 C40A C39A 102.8(8) . . ?
O4 C40A H40C 111.2 . . ?
C39A C40A H40C 111.2 . . ?
O4 C40A H40D 111.2 . . ?
C39A C40A H40D 111.2 . . ?
H40C C40A H40D 109.1 . . ?
C44A O5A C41A 115.0(9) . . ?
O5A C41A C42A 107.1(7) . . ?
O5A C41A H41C 110.3 . . ?
C42A C41A H41C 110.3 . . ?
O5A C41A H41D 110.3 . . ?
C42A C41A H41D 110.3 . . ?
H41C C41A H41D 108.6 . . ?
C41A C42A C43A 90.5(7) . . ?
C41A C42A H42C 113.6 . . ?
C43A C42A H42C 113.6 . . ?
C41A C42A H42D 113.6 . . ?
C43A C42A H42D 113.6 . . ?
H42C C42A H42D 110.8 . . ?
C44A C43A C42A 120.4(9) . . ?
C44A C43A H43C 107.2 . . ?
C42A C43A H43C 107.2 . . ?
C44A C43A H43D 107.2 . . ?
C42A C43A H43D 107.2 . . ?
H43C C43A H43D 106.9 . . ?
C43A C44A O5A 95.7(10) . . ?
C43A C44A H44C 112.6 . . ?
O5A C44A H44C 112.6 . . ?
C43A C44A H44D 112.6 . . ?
O5A C44A H44D 112.6 . . ?
H44C C44A H44D 110.1 . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.061

