# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5a_x1570fin
_database_code_depnum_ccdc_archive 'CCDC 1988239'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H44 P2, C4 H8 O'
_chemical_formula_sum            'C48 H52 O P2'
_chemical_formula_weight         706.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   17.2172(4)
_cell_length_b                   10.3390(3)
_cell_length_c                   22.6719(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.889(2)
_cell_angle_gamma                90
_cell_volume                     3949.22(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7073
_cell_measurement_theta_min      2.2990
_cell_measurement_theta_max      31.0960

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            26465
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12072
_reflns_number_gt                9468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 All solvent molecules (thf) are highly disordered in the vicinity of
 a twofold axis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3507 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12072
_refine_ls_number_parameters     590
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.024
_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 0.12179(4) 0.79053(8) 0.19244(3) 0.02541(17) Uani 1 1 d . . . . .
P2 P 0.13854(4) 0.62482(8) 0.25423(3) 0.02837(18) Uani 1 1 d . . . . .
C1 C 0.22557(15) 0.7939(3) 0.18674(12) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.27882(15) 0.7232(3) 0.22609(12) 0.0224(5) Uani 1 1 d . . . . .
C3 C 0.24991(16) 0.6332(3) 0.26958(12) 0.0241(5) Uani 1 1 d . . . . .
C4 C 0.21178(17) 0.6936(3) 0.31963(13) 0.0264(6) Uani 1 1 d . . . . .
C5 C 0.07552(17) 0.7290(3) 0.11475(13) 0.0268(6) Uani 1 1 d . . . . .
C6 C -0.01631(16) 0.7316(3) 0.10103(13) 0.0285(6) Uani 1 1 d . . . . .
C7 C -0.04740(16) 0.6130(4) 0.12930(14) 0.0307(6) Uani 1 1 d D . . . .
C8 C -0.01839(18) 0.4884(4) 0.10582(14) 0.0323(7) Uani 1 1 d D . . . .
C9 C 0.07189(18) 0.4803(3) 0.11856(14) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.10689(17) 0.6004(3) 0.09535(13) 0.0306(7) Uani 1 1 d D . . . .
C11 C -0.05255(18) 0.8604(3) 0.11649(14) 0.0319(7) Uani 1 1 d . . . . .
C12 C -0.0217(2) 0.9753(4) 0.08585(17) 0.0435(8) Uani 1 1 d . . . . .
H12A H -0.034473 0.962847 0.042066 0.065 Uiso 1 1 calc R U . . .
H12B H 0.035934 0.981851 0.099663 0.065 Uiso 1 1 calc R U . . .
H12C H -0.046858 1.054855 0.096140 0.065 Uiso 1 1 calc R U . . .
C13 C -0.1430(2) 0.8577(4) 0.09800(18) 0.0446(9) Uani 1 1 d . . . . .
H13A H -0.158637 0.832212 0.055570 0.067 Uiso 1 1 calc R U . . .
H13B H -0.164166 0.943832 0.103435 0.067 Uiso 1 1 calc R U . . .
H13C H -0.164165 0.795186 0.123119 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1000(2) 0.3566(4) 0.09206(17) 0.0399(8) Uani 1 1 d . . . . .
H14A H 0.081232 0.280975 0.111167 0.060 Uiso 1 1 calc R U . . .
H14B H 0.158081 0.355709 0.099530 0.060 Uiso 1 1 calc R U . . .
H14C H 0.078504 0.354038 0.048545 0.060 Uiso 1 1 calc R U . . .
C15 C 0.24397(15) 0.8746(3) 0.13733(12) 0.0243(6) Uani 1 1 d . . . . .
C16 C 0.28366(16) 0.8202(3) 0.09542(13) 0.0267(6) Uani 1 1 d . . . . .
C17 C 0.29348(18) 0.8889(4) 0.04501(13) 0.0321(7) Uani 1 1 d . . . . .
C18 C 0.2635(2) 1.0121(4) 0.03534(15) 0.0379(8) Uani 1 1 d . . . . .
C19 C 0.2248(2) 1.0681(4) 0.07608(17) 0.0382(8) Uani 1 1 d . . . . .
C20 C 0.21451(18) 1.0006(3) 0.12695(15) 0.0303(6) Uani 1 1 d . . . . .
C21 C 0.36649(16) 0.7388(3) 0.22997(12) 0.0241(6) Uani 1 1 d . . . . .
C22 C 0.40093(17) 0.8594(3) 0.24508(14) 0.0290(6) Uani 1 1 d . . . . .
C23 C 0.48215(19) 0.8761(4) 0.25281(16) 0.0366(8) Uani 1 1 d . . . . .
C24 C 0.53006(18) 0.7737(4) 0.24386(15) 0.0385(8) Uani 1 1 d . . . . .
C25 C 0.49664(19) 0.6543(4) 0.22636(16) 0.0375(8) Uani 1 1 d . . . . .
C26 C 0.41518(17) 0.6368(4) 0.21937(14) 0.0306(6) Uani 1 1 d . . . . .
C27 C 0.29664(18) 0.5103(3) 0.28268(13) 0.0285(6) Uani 1 1 d . . . . .
C28 C 0.3652(2) 0.5066(4) 0.32759(16) 0.0385(8) Uani 1 1 d . . . . .
C29 C 0.4135(3) 0.3985(5) 0.33473(19) 0.0502(10) Uani 1 1 d . . . . .
C30 C 0.3940(3) 0.2921(5) 0.2975(2) 0.0548(11) Uani 1 1 d . . . . .
C31 C 0.3254(3) 0.2938(4) 0.2536(2) 0.0512(10) Uani 1 1 d . . . . .
C32 C 0.2768(2) 0.4019(4) 0.24613(17) 0.0373(7) Uani 1 1 d . . . . .
C33 C 0.21619(18) 0.8366(3) 0.33047(13) 0.0285(6) Uani 1 1 d . . . . .
C34 C 0.1485(2) 0.9077(4) 0.33256(15) 0.0395(8) Uani 1 1 d . . . . .
C35 C 0.1537(3) 1.0397(4) 0.34572(17) 0.0544(12) Uani 1 1 d . . . . .
C36 C 0.2267(3) 1.1002(4) 0.35649(18) 0.0549(11) Uani 1 1 d . . . . .
C37 C 0.2941(3) 1.0305(4) 0.35602(17) 0.0485(10) Uani 1 1 d . . . . .
C38 C 0.2894(2) 0.8997(3) 0.34318(14) 0.0336(7) Uani 1 1 d . . . . .
C39 C 0.21863(17) 0.6139(3) 0.37723(12) 0.0276(6) Uani 1 1 d . . . . .
C40 C 0.2681(2) 0.6562(4) 0.42996(15) 0.0393(8) Uani 1 1 d . . . . .
C41 C 0.2784(3) 0.5867(4) 0.48286(17) 0.0479(9) Uani 1 1 d . . . . .
C42 C 0.2396(3) 0.4717(4) 0.48472(18) 0.0511(10) Uani 1 1 d . . . . .
C43 C 0.1894(3) 0.4285(4) 0.43300(19) 0.0575(12) Uani 1 1 d . . . . .
C44 C 0.1798(3) 0.4981(4) 0.38001(18) 0.0456(9) Uani 1 1 d . . . . .
H5E H 0.0927(19) 0.786(4) 0.0935(15) 0.024(8) Uiso 1 1 d . . . . .
H6A H -0.037(2) 0.737(4) 0.051(2) 0.050(12) Uiso 1 1 d . . . . .
H7A H -0.0305(16) 0.623(3) 0.1735(10) 0.020(7) Uiso 1 1 d D . . . .
H7E H -0.1055(13) 0.612(4) 0.1226(13) 0.031(9) Uiso 1 1 d D . . . .
H8A H -0.039(2) 0.489(3) 0.0623(10) 0.034(10) Uiso 1 1 d D . . . .
H8E H -0.0382(19) 0.411(3) 0.1217(13) 0.026(8) Uiso 1 1 d D . . . .
H9A H 0.085(2) 0.482(4) 0.1608(17) 0.030(9) Uiso 1 1 d . . . . .
H10A H 0.0973(18) 0.602(4) 0.0500(10) 0.037(10) Uiso 1 1 d D . . . .
H10E H 0.1659(13) 0.598(4) 0.1060(14) 0.041(10) Uiso 1 1 d D . . . .
H11 H -0.037(2) 0.876(4) 0.1624(16) 0.029(9) Uiso 1 1 d . . . . .
H16 H 0.3047(19) 0.738(4) 0.1031(15) 0.023(8) Uiso 1 1 d . . . . .
H17 H 0.324(3) 0.844(5) 0.016(2) 0.056(13) Uiso 1 1 d . . . . .
H18 H 0.265(3) 1.057(5) 0.001(2) 0.063(14) Uiso 1 1 d . . . . .
H19 H 0.203(2) 1.165(4) 0.0717(16) 0.032(9) Uiso 1 1 d . . . . .
H20 H 0.185(2) 1.034(4) 0.1528(17) 0.033(9) Uiso 1 1 d . . . . .
H22 H 0.363(2) 0.932(4) 0.2499(16) 0.037(10) Uiso 1 1 d . . . . .
H23 H 0.503(2) 0.959(4) 0.2627(17) 0.036(10) Uiso 1 1 d . . . . .
H24 H 0.586(2) 0.787(5) 0.2487(18) 0.051(11) Uiso 1 1 d . . . . .
H25 H 0.530(2) 0.575(5) 0.2199(19) 0.049(12) Uiso 1 1 d . . . . .
H26 H 0.3896(19) 0.552(3) 0.2065(14) 0.020(8) Uiso 1 1 d . . . . .
H28 H 0.377(2) 0.580(4) 0.3524(18) 0.035(10) Uiso 1 1 d . . . . .
H29 H 0.461(2) 0.400(4) 0.365(2) 0.043(11) Uiso 1 1 d . . . . .
H30 H 0.423(3) 0.204(5) 0.300(2) 0.058(13) Uiso 1 1 d . . . . .
H31 H 0.312(3) 0.230(5) 0.229(2) 0.053(13) Uiso 1 1 d . . . . .
H32 H 0.233(2) 0.411(4) 0.2177(19) 0.043(11) Uiso 1 1 d . . . . .
H34 H 0.099(2) 0.860(4) 0.3225(16) 0.026(8) Uiso 1 1 d . . . . .
H35 H 0.109(3) 1.081(5) 0.347(2) 0.067(16) Uiso 1 1 d . . . . .
H36 H 0.237(3) 1.189(5) 0.367(2) 0.059(14) Uiso 1 1 d . . . . .
H37 H 0.343(3) 1.078(4) 0.3680(19) 0.047(12) Uiso 1 1 d . . . . .
H38 H 0.341(3) 0.849(4) 0.3422(19) 0.050(12) Uiso 1 1 d . . . . .
H40 H 0.292(3) 0.741(6) 0.429(3) 0.084(17) Uiso 1 1 d . . . . .
H41 H 0.317(3) 0.606(5) 0.519(2) 0.058(13) Uiso 1 1 d . . . . .
H42 H 0.250(4) 0.428(6) 0.515(3) 0.09(2) Uiso 1 1 d . . . . .
H43 H 0.170(4) 0.331(8) 0.438(3) 0.13(3) Uiso 1 1 d . . . . .
H44 H 0.151(3) 0.473(5) 0.348(2) 0.056(13) Uiso 1 1 d . . . . .
O1 O 0.4822(10) 0.8638(13) 0.4611(7) 0.138(3) Uiso 0.5 1 d D . P A -1
C45 C 0.4894(12) 0.7553(17) 0.4263(7) 0.138(3) Uiso 0.5 1 d D . P A -1
H45A H 0.536084 0.764430 0.407395 0.166 Uiso 0.5 1 calc R U P A -1
H45B H 0.441455 0.745786 0.393889 0.166 Uiso 0.5 1 calc R U P A -1
C46 C 0.4988(17) 0.6414(15) 0.4660(9) 0.138(3) Uiso 0.5 1 d D . P A -1
H46A H 0.548004 0.594104 0.463473 0.166 Uiso 0.5 1 calc R U P A -1
H46B H 0.453129 0.582056 0.454050 0.166 Uiso 0.5 1 calc R U P A -1
C47 C 0.5030(19) 0.6922(17) 0.5307(9) 0.138(3) Uiso 0.5 1 d D . P A -1
H47A H 0.450793 0.688214 0.542543 0.166 Uiso 0.5 1 calc R U P A -1
H47B H 0.543036 0.645180 0.560718 0.166 Uiso 0.5 1 calc R U P A -1
C48 C 0.5275(14) 0.8266(17) 0.5221(9) 0.138(3) Uiso 0.5 1 d D . P A -1
H48A H 0.585396 0.831426 0.523949 0.166 Uiso 0.5 1 calc R U P A -1
H48B H 0.514007 0.884130 0.553447 0.166 Uiso 0.5 1 calc R U P A -1
O2 O 0.5488(7) 0.2291(13) 0.4656(6) 0.126(2) Uiso 0.5 1 d D . P B -2
C49 C 0.4833(10) 0.1627(16) 0.4394(8) 0.126(2) Uiso 0.5 1 d D . P B -2
H49A H 0.492511 0.068282 0.442756 0.152 Uiso 0.5 1 calc R U P B -2
H49B H 0.466339 0.186078 0.396279 0.152 Uiso 0.5 1 calc R U P B -2
C50 C 0.4250(9) 0.2030(18) 0.4734(9) 0.126(2) Uiso 0.5 1 d D . P B -2
H50A H 0.372238 0.205276 0.445919 0.152 Uiso 0.5 1 calc R U P B -2
H50B H 0.422777 0.137243 0.504734 0.152 Uiso 0.5 1 calc R U P B -2
C51 C 0.4381(9) 0.3113(17) 0.4983(8) 0.126(2) Uiso 0.5 1 d D . P B -2
H51A H 0.438548 0.303459 0.541913 0.152 Uiso 0.5 1 calc R U P B -2
H51B H 0.395771 0.372907 0.480461 0.152 Uiso 0.5 1 calc R U P B -2
C52 C 0.5225(9) 0.3633(16) 0.4889(10) 0.126(2) Uiso 0.5 1 d D . P B -2
H52A H 0.517594 0.432488 0.458101 0.152 Uiso 0.5 1 calc R U P B -2
H52B H 0.557458 0.391964 0.526909 0.152 Uiso 0.5 1 calc R U P B -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 1.818(3) . ?
P1 C5 1.888(3) . ?
P1 P2 2.1943(11) . ?
P2 C4 1.877(3) . ?
P2 C3 1.879(3) . ?
C1 C2 1.354(4) . ?
C1 C15 1.482(4) . ?
C2 C21 1.502(4) . ?
C2 C3 1.513(4) . ?
C3 C27 1.500(5) . ?
C3 C4 1.554(4) . ?
C4 C33 1.497(5) . ?
C4 C39 1.528(4) . ?
C5 C10 1.533(5) . ?
C5 C6 1.547(4) . ?
C5 H5E 0.85(4) . ?
C6 C7 1.531(5) . ?
C6 C11 1.542(5) . ?
C6 H6A 1.11(4) . ?
C7 C8 1.517(5) . ?
C7 H7A 0.99(2) . ?
C7 H7E 0.98(2) . ?
C8 C9 1.524(4) . ?
C8 H8A 0.98(2) . ?
C8 H8E 0.97(2) . ?
C9 C10 1.521(5) . ?
C9 C14 1.533(5) . ?
C9 H9A 0.94(4) . ?
C10 H10A 1.01(2) . ?
C10 H10E 0.99(2) . ?
C11 C12 1.525(5) . ?
C11 C13 1.527(4) . ?
C11 H11 1.03(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(4) . ?
C15 C20 1.400(5) . ?
C16 C17 1.385(4) . ?
C16 H16 0.93(4) . ?
C17 C18 1.375(6) . ?
C17 H17 1.04(4) . ?
C18 C19 1.373(5) . ?
C18 H18 0.90(5) . ?
C19 C20 1.390(5) . ?
C19 H19 1.07(4) . ?
C20 H20 0.92(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.384(4) . ?
C22 H22 1.01(4) . ?
C23 C24 1.383(6) . ?
C23 H23 0.94(4) . ?
C24 C25 1.386(5) . ?
C24 H24 0.95(4) . ?
C25 C26 1.390(4) . ?
C25 H25 1.03(5) . ?
C26 H26 1.00(3) . ?
C27 C28 1.392(5) . ?
C27 C32 1.394(5) . ?
C28 C29 1.383(6) . ?
C28 H28 0.94(4) . ?
C29 C30 1.385(7) . ?
C29 H29 0.96(4) . ?
C30 C31 1.379(7) . ?
C30 H30 1.03(5) . ?
C31 C32 1.385(6) . ?
C31 H31 0.87(5) . ?
C32 H32 0.90(4) . ?
C33 C34 1.387(5) . ?
C33 C38 1.396(5) . ?
C34 C35 1.396(6) . ?
C34 H34 0.96(4) . ?
C35 C36 1.379(7) . ?
C35 H35 0.89(5) . ?
C36 C37 1.368(7) . ?
C36 H36 0.96(5) . ?
C37 C38 1.383(5) . ?
C37 H37 0.96(4) . ?
C38 H38 1.04(4) . ?
C39 C44 1.379(5) . ?
C39 C40 1.388(4) . ?
C40 C41 1.378(5) . ?
C40 H40 0.97(6) . ?
C41 C42 1.369(6) . ?
C41 H41 0.96(5) . ?
C42 C43 1.380(7) . ?
C42 H42 0.81(7) . ?
C43 C44 1.381(5) . ?
C43 H43 1.07(8) . ?
C44 H44 0.84(5) . ?
O1 C45 1.392(17) . ?
O1 C48 1.492(15) . ?
C45 C46 1.471(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.547(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.48(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O2 C49 1.351(16) . ?
O2 C52 1.583(17) . ?
C49 C50 1.446(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.254(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.605(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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 C5 99.92(12) . . ?
C1 P1 P2 93.36(10) . . ?
C5 P1 P2 107.89(11) . . ?
C4 P2 C3 48.89(12) . . ?
C4 P2 P1 100.77(10) . . ?
C3 P2 P1 94.42(10) . . ?
C2 C1 C15 125.5(2) . . ?
C2 C1 P1 119.0(2) . . ?
C15 C1 P1 115.5(2) . . ?
C1 C2 C21 121.1(2) . . ?
C1 C2 C3 119.5(2) . . ?
C21 C2 C3 119.3(2) . . ?
C27 C3 C2 114.5(2) . . ?
C27 C3 C4 119.1(2) . . ?
C2 C3 C4 118.3(3) . . ?
C27 C3 P2 118.9(2) . . ?
C2 C3 P2 111.6(2) . . ?
C4 C3 P2 65.50(15) . . ?
C33 C4 C39 113.6(2) . . ?
C33 C4 C3 120.1(3) . . ?
C39 C4 C3 115.9(3) . . ?
C33 C4 P2 120.4(2) . . ?
C39 C4 P2 113.1(2) . . ?
C3 C4 P2 65.61(15) . . ?
C10 C5 C6 111.3(3) . . ?
C10 C5 P1 117.0(2) . . ?
C6 C5 P1 113.51(19) . . ?
C10 C5 H5E 105(2) . . ?
C6 C5 H5E 110(2) . . ?
P1 C5 H5E 100(2) . . ?
C7 C6 C11 113.8(2) . . ?
C7 C6 C5 109.4(3) . . ?
C11 C6 C5 114.5(3) . . ?
C7 C6 H6A 113(2) . . ?
C11 C6 H6A 97(2) . . ?
C5 C6 H6A 108(2) . . ?
C8 C7 C6 111.4(2) . . ?
C8 C7 H7A 113(2) . . ?
C6 C7 H7A 106(2) . . ?
C8 C7 H7E 110(2) . . ?
C6 C7 H7E 112(2) . . ?
H7A C7 H7E 104(2) . . ?
C7 C8 C9 112.1(3) . . ?
C7 C8 H8A 106(2) . . ?
C9 C8 H8A 110(2) . . ?
C7 C8 H8E 114(2) . . ?
C9 C8 H8E 108(2) . . ?
H8A C8 H8E 107(2) . . ?
C10 C9 C8 110.5(3) . . ?
C10 C9 C14 111.5(2) . . ?
C8 C9 C14 111.3(3) . . ?
C10 C9 H9A 108(2) . . ?
C8 C9 H9A 103(2) . . ?
C14 C9 H9A 112(2) . . ?
C9 C10 C5 114.9(2) . . ?
C9 C10 H10A 112(2) . . ?
C5 C10 H10A 106(2) . . ?
C9 C10 H10E 111(2) . . ?
C5 C10 H10E 111(2) . . ?
H10A C10 H10E 101(2) . . ?
C12 C11 C13 108.7(3) . . ?
C12 C11 C6 112.0(3) . . ?
C13 C11 C6 111.0(3) . . ?
C12 C11 H11 107(2) . . ?
C13 C11 H11 108.5(19) . . ?
C6 C11 H11 109(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C1 119.9(3) . . ?
C20 C15 C1 121.6(3) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 121(2) . . ?
C15 C16 H16 118(2) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 123(3) . . ?
C16 C17 H17 117(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 117(3) . . ?
C17 C18 H18 123(3) . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 123(2) . . ?
C20 C19 H19 117(2) . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 121(2) . . ?
C15 C20 H20 118(2) . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 C2 118.8(3) . . ?
C26 C21 C2 122.7(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 123(2) . . ?
C21 C22 H22 116(2) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 122(2) . . ?
C22 C23 H23 118(2) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120(3) . . ?
C25 C24 H24 120(3) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 123(2) . . ?
C26 C25 H25 117(2) . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 121.4(18) . . ?
C21 C26 H26 117.9(18) . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C3 120.5(3) . . ?
C32 C27 C3 120.5(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 122(2) . . ?
C27 C28 H28 117(2) . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119(3) . . ?
C30 C29 H29 121(3) . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 112(3) . . ?
C29 C30 H30 128(3) . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 122(3) . . ?
C32 C31 H31 118(3) . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 125(3) . . ?
C27 C32 H32 114(3) . . ?
C34 C33 C38 118.3(3) . . ?
C34 C33 C4 121.0(3) . . ?
C38 C33 C4 120.6(3) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 115(2) . . ?
C35 C34 H34 124(2) . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 123(3) . . ?
C34 C35 H35 118(3) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 113(3) . . ?
C35 C36 H36 127(3) . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 115(3) . . ?
C38 C37 H37 124(3) . . ?
C37 C38 C33 120.8(4) . . ?
C37 C38 H38 119(2) . . ?
C33 C38 H38 120(2) . . ?
C44 C39 C40 116.8(3) . . ?
C44 C39 C4 123.7(3) . . ?
C40 C39 C4 119.5(3) . . ?
C41 C40 C39 122.1(3) . . ?
C41 C40 H40 121(3) . . ?
C39 C40 H40 117(3) . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 114(3) . . ?
C40 C41 H41 125(3) . . ?
C41 C42 C43 118.6(4) . . ?
C41 C42 H42 119(5) . . ?
C43 C42 H42 122(5) . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 H43 112(4) . . ?
C44 C43 H43 126(4) . . ?
C39 C44 C43 121.4(4) . . ?
C39 C44 H44 116(3) . . ?
C43 C44 H44 123(3) . . ?
C45 O1 C48 103.2(12) . . ?
O1 C45 C46 108.0(12) . . ?
O1 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O1 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 C47 106.7(12) . . ?
C45 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C48 C47 C46 98.8(11) . . ?
C48 C47 H47A 112.0 . . ?
C46 C47 H47A 112.0 . . ?
C48 C47 H47B 112.0 . . ?
C46 C47 H47B 112.0 . . ?
H47A C47 H47B 109.7 . . ?
C47 C48 O1 104.8(13) . . ?
C47 C48 H48A 110.8 . . ?
O1 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
O1 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C49 O2 C52 108.7(11) . . ?
O2 C49 C50 103.2(12) . . ?
O2 C49 H49A 111.1 . . ?
C50 C49 H49A 111.1 . . ?
O2 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C51 C50 C49 114.6(13) . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 C52 108.8(12) . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O2 C52 C51 94.6(10) . . ?
O2 C52 H52A 112.8 . . ?
C51 C52 H52A 112.8 . . ?
O2 C52 H52B 112.8 . . ?
C51 C52 H52B 112.8 . . ?
H52A C52 H52B 110.3 . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.052

