# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_AG_AG_153_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1832099'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H37 N O P'
_chemical_formula_weight         410.53

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0822(4)
_cell_length_b                   10.8747(4)
_cell_length_c                   12.0033(5)
_cell_angle_alpha                106.883(3)
_cell_angle_beta                 90.592(3)
_cell_angle_gamma                103.900(2)
_cell_volume                     1217.90(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1724
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.78

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8831
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4389
_reflns_number_gt                3370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0557P)²+0.4756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4389
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.5280(2) 0.7404(2) 0.50020(19) 0.0274(5) Uani 1 1 d . . . . .
H1A H 0.5745 0.7309 0.5691 0.033 Uiso 1 1 calc R U . . .
H1B H 0.5935 0.8039 0.4697 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4045(2) 0.7925(2) 0.53555(18) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.3548(2) 0.8632(2) 0.47165(19) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.4049 0.8864 0.4109 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2338(2) 0.8999(2) 0.49566(19) 0.0285(5) Uani 1 1 d . . . . .
H4 H 0.2004 0.9473 0.4512 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1609(2) 0.8673(2) 0.58512(19) 0.0266(5) Uani 1 1 d . . . . .
C6 C 0.2125(2) 0.8008(2) 0.65256(19) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.1648 0.7814 0.7157 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3328(2) 0.7635(2) 0.62696(19) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.3670 0.7175 0.6723 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0296(3) 0.8959(2) 0.6055(2) 0.0346(6) Uani 1 1 d . . . . .
C9 C 0.4193(2) 0.6197(2) 0.26102(18) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.4249 0.5342 0.2032 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5153(2) 0.7019(2) 0.20862(18) 0.0232(5) Uani 1 1 d . . . . .
C11 C 0.4646(2) 0.7827(2) 0.15826(18) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.5272 0.8412 0.1263 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3265(2) 0.7829(2) 0.15193(17) 0.0214(5) Uani 1 1 d . . . . .
C13 C 0.2354(2) 0.6852(2) 0.18389(18) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.1400 0.6757 0.1704 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2776(2) 0.5992(2) 0.23553(17) 0.0210(5) Uani 1 1 d . . . . .
C15 C 0.6656(2) 0.6913(2) 0.1917(2) 0.0295(5) Uani 1 1 d . . . . .
C16 C 0.7620(2) 0.7408(2) 0.3039(2) 0.0345(6) Uani 1 1 d . . . . .
H16A H 0.7586 0.8313 0.3472 0.052 Uiso 1 1 calc R U . . .
H16B H 0.8560 0.7406 0.2838 0.052 Uiso 1 1 calc R U . . .
H16C H 0.7332 0.6821 0.3524 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6616(2) 0.5446(3) 0.1291(2) 0.0397(6) Uani 1 1 d . . . . .
H17A H 0.7551 0.5360 0.1156 0.060 Uiso 1 1 calc R U . . .
H17B H 0.6062 0.5149 0.0541 0.060 Uiso 1 1 calc R U . . .
H17C H 0.6208 0.4896 0.1780 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7326(2) 0.7731(3) 0.1124(2) 0.0440(7) Uani 1 1 d . . . . .
H18A H 0.7397 0.8675 0.1508 0.066 Uiso 1 1 calc R U . . .
H18B H 0.6763 0.7440 0.0379 0.066 Uiso 1 1 calc R U . . .
H18C H 0.8244 0.7600 0.0979 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2816(2) 0.8842(2) 0.10338(19) 0.0252(5) Uani 1 1 d . . . . .
C20 C 0.3549(2) 1.0245(2) 0.1793(2) 0.0344(6) Uani 1 1 d . . . . .
H20A H 0.3251 1.0391 0.2585 0.052 Uiso 1 1 calc R U . . .
H20B H 0.3324 1.0898 0.1456 0.052 Uiso 1 1 calc R U . . .
H20C H 0.4543 1.0346 0.1824 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3203(2) 0.8623(2) -0.0232(2) 0.0354(6) Uani 1 1 d . . . . .
H21A H 0.2914 0.9257 -0.0554 0.053 Uiso 1 1 calc R U . . .
H21B H 0.2744 0.7715 -0.0705 0.053 Uiso 1 1 calc R U . . .
H21C H 0.4199 0.8756 -0.0244 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1266(2) 0.8700(2) 0.1039(2) 0.0348(6) Uani 1 1 d . . . . .
H22A H 0.1000 0.8815 0.1839 0.052 Uiso 1 1 calc R U . . .
H22B H 0.0777 0.7816 0.0537 0.052 Uiso 1 1 calc R U . . .
H22C H 0.1030 0.9379 0.0745 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1624(2) 0.4832(2) 0.25363(19) 0.0278(5) Uani 1 1 d . . . . .
C24 C 0.2115(3) 0.3561(2) 0.2369(2) 0.0397(6) Uani 1 1 d . . . . .
H24A H 0.2826 0.3712 0.2992 0.060 Uiso 1 1 calc R U . . .
H24B H 0.2492 0.3327 0.1609 0.060 Uiso 1 1 calc R U . . .
H24C H 0.1339 0.2832 0.2400 0.060 Uiso 1 1 calc R U . . .
C25 C 0.0995(2) 0.5237(3) 0.3708(2) 0.0395(6) Uani 1 1 d . . . . .
H25A H 0.0223 0.4509 0.3748 0.059 Uiso 1 1 calc R U . . .
H25B H 0.0670 0.6032 0.3771 0.059 Uiso 1 1 calc R U . . .
H25C H 0.1692 0.5426 0.4352 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0445(2) 0.4441(3) 0.1570(2) 0.0419(6) Uani 1 1 d . . . . .
H26A H 0.0820 0.4310 0.0807 0.063 Uiso 1 1 calc R U . . .
H26B H -0.0033 0.5151 0.1705 0.063 Uiso 1 1 calc R U . . .
H26C H -0.0202 0.3615 0.1586 0.063 Uiso 1 1 calc R U . . .
N1 N -0.0761(2) 0.9165(2) 0.6205(2) 0.0483(6) Uani 1 1 d . . . . .
O1 O 0.57361(16) 0.49468(15) 0.37549(14) 0.0348(4) Uani 1 1 d . . . . .
P1 P 0.47500(6) 0.57854(6) 0.38725(5) 0.02541(17) Uani 1 1 d . . . . .
H1 H 0.3570(19) 0.5311(18) 0.4263(17) 0.015(5) Uiso 1 1 d . . . . .


_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
C1 C2 1.504(3) . ?
C1 P1 1.835(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.391(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 C8 1.439(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.146(3) . ?
C9 C14 1.408(3) . ?
C9 C10 1.434(3) . ?
C9 P1 1.819(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.385(3) . ?
C10 C15 1.557(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 C19 1.538(3) . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C23 1.564(3) . ?
C15 C16 1.532(3) . ?
C15 C18 1.541(3) . ?
C15 C17 1.544(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.531(3) . ?
C19 C22 1.533(3) . ?
C19 C21 1.538(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.538(3) . ?
C23 C24 1.538(3) . ?
C23 C26 1.543(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1 P1 1.4846(16) . ?
P1 H1 1.326(19) . ?

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
C2 C1 P1 109.86(14) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 120.66(19) . . ?
C3 C2 C1 120.20(19) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 C8 120.4(2) . . ?
C6 C5 C8 119.7(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N1 C8 C5 178.8(3) . . ?
C14 C9 C10 119.68(18) . . ?
C14 C9 P1 118.13(15) . . ?
C10 C9 P1 120.19(15) . . ?
C14 C9 H9 94.7 . . ?
C10 C9 H9 94.7 . . ?
P1 C9 H9 94.7 . . ?
C11 C10 C9 116.82(18) . . ?
C11 C10 C15 119.06(18) . . ?
C9 C10 C15 123.63(18) . . ?
C10 C11 C12 123.45(19) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 117.10(19) . . ?
C13 C12 C19 123.11(18) . . ?
C11 C12 C19 119.67(18) . . ?
C12 C13 C14 122.76(19) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C9 117.76(18) . . ?
C13 C14 C23 116.59(18) . . ?
C9 C14 C23 125.55(18) . . ?
C16 C15 C18 105.74(19) . . ?
C16 C15 C17 109.32(18) . . ?
C18 C15 C17 107.3(2) . . ?
C16 C15 C10 115.47(18) . . ?
C18 C15 C10 110.63(18) . . ?
C17 C15 C10 108.10(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 108.18(18) . . ?
C20 C19 C21 110.28(18) . . ?
C22 C19 C21 108.55(18) . . ?
C20 C19 C12 108.85(17) . . ?
C22 C19 C12 112.30(18) . . ?
C21 C19 C12 108.68(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 112.0(2) . . ?
C25 C23 C26 106.45(19) . . ?
C24 C23 C26 104.63(19) . . ?
C25 C23 C14 112.55(17) . . ?
C24 C23 C14 111.95(18) . . ?
C26 C23 C14 108.78(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 P1 C9 120.02(9) . . ?
O1 P1 C1 114.98(10) . . ?
C9 P1 C1 103.38(9) . . ?
O1 P1 H1 114.6(8) . . ?
C9 P1 H1 102.4(8) . . ?
C1 P1 H1 98.5(8) . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1832100'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H85 Cl3 N2 O6 P2'
_chemical_formula_weight         1062.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.7916(10)
_cell_length_b                   17.0045(17)
_cell_length_c                   17.0443(17)
_cell_angle_alpha                90.205(2)
_cell_angle_beta                 96.705(2)
_cell_angle_gamma                106.832(2)
_cell_volume                     2971.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4974
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.97

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40210
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.204
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10744
_reflns_number_gt                7079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1243P)²+6.7859P] 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         10744
_refine_ls_number_parameters     651
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2608
_refine_ls_wR_factor_gt          0.2224
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.049
_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 0.75096(10) 0.50475(7) 0.32037(6) 0.0273(3) Uani 1 1 d . . . A 1
P2 P 0.87456(12) 1.02701(7) 0.72537(7) 0.0344(3) Uani 1 1 d . . . B 1
O1 O 0.6830(3) 0.44681(19) 0.37672(17) 0.0350(7) Uani 1 1 d . . . A 1
O2 O 0.8870(3) 0.49246(18) 0.30803(18) 0.0339(7) Uani 1 1 d . . . A 1
O3 O 0.2366(3) 0.6957(2) 0.37098(18) 0.0422(8) Uani 1 1 d . . . A 1
O4 O 0.9460(3) 1.0796(2) 0.66679(19) 0.0436(8) Uani 1 1 d . . . B 1
O5 O 0.7916(3) 1.0713(2) 0.77008(19) 0.0447(8) Uani 1 1 d . . . B 1
O6 O 1.0181(3) 0.68322(19) 0.51876(19) 0.0400(8) Uani 1 1 d . . . B 1
N1 N 0.2463(4) 0.6407(2) 0.4898(2) 0.0382(9) Uani 1 1 d . . . A 1
H1A H 0.1726 0.6492 0.4990 0.046 Uiso 1 1 calc R U . A 1
H1B H 0.2885 0.6174 0.5254 0.046 Uiso 1 1 calc R U . A 1
N2 N 1.0552(4) 0.7760(2) 0.4251(2) 0.0352(9) Uani 1 1 d . . . B 1
H2A H 1.0929 0.7468 0.3986 0.042 Uiso 1 1 calc R U . B 1
H2B H 1.0479 0.8232 0.4072 0.042 Uiso 1 1 calc R U . B 1
C2 C 0.7809(4) 0.6080(3) 0.3609(3) 0.0355(10) Uani 1 1 d . . . A 1
H2C H 0.8424 0.6161 0.4102 0.043 Uiso 1 1 calc R U . A 1
H2D H 0.8218 0.6482 0.3227 0.043 Uiso 1 1 calc R U . A 1
C3 C 0.6563(4) 0.6236(3) 0.3786(2) 0.0312(9) Uani 1 1 d . . . A 1
C4 C 0.6099(5) 0.6055(3) 0.4510(3) 0.0426(12) Uani 1 1 d . . . A 1
H4 H 0.6599 0.5852 0.4912 0.051 Uiso 1 1 calc R U . A 1
C5 C 0.4934(5) 0.6163(3) 0.4661(3) 0.0405(11) Uani 1 1 d . . . A 1
H5 H 0.4634 0.6028 0.5159 0.049 Uiso 1 1 calc R U . A 1
C6 C 0.4191(4) 0.6470(3) 0.4086(2) 0.0314(10) Uani 1 1 d . . . A 1
C7 C 0.4653(5) 0.6658(3) 0.3363(2) 0.0342(10) Uani 1 1 d . . . A 1
H7 H 0.4161 0.6870 0.2964 0.041 Uiso 1 1 calc R U . A 1
C8 C 0.5820(4) 0.6541(3) 0.3216(3) 0.0334(10) Uani 1 1 d . . . A 1
H8 H 0.6118 0.6671 0.2716 0.040 Uiso 1 1 calc R U . A 1
C9 C 0.2940(4) 0.6629(3) 0.4220(2) 0.0329(10) Uani 1 1 d . . . A 1
C10 C 0.6660(4) 0.5073(2) 0.2217(2) 0.0251(9) Uani 1 1 d . . . A 1
C11 C 0.7251(4) 0.5674(2) 0.1664(2) 0.0282(9) Uani 1 1 d . . . A 1
C12 C 0.6447(4) 0.6034(3) 0.1197(2) 0.0295(9) Uani 1 1 d . . . A 1
H12 H 0.6836 0.6452 0.0858 0.035 Uiso 1 1 calc R U . A 1
C13 C 0.5097(4) 0.5819(3) 0.1195(2) 0.0287(9) Uani 1 1 d . . . A 1
C14 C 0.4556(4) 0.5138(3) 0.1608(2) 0.0289(9) Uani 1 1 d . . . A 1
H14 H 0.3632 0.4930 0.1557 0.035 Uiso 1 1 calc R U . A 1
C15 C 0.5276(4) 0.4734(2) 0.2097(2) 0.0257(9) Uani 1 1 d . . . A 1
C16 C 0.8699(4) 0.5878(3) 0.1488(3) 0.0365(10) Uani 1 1 d . . . A 1
C17 C 0.9026(4) 0.5068(3) 0.1353(3) 0.0400(11) Uani 1 1 d . . . A 1
H17A H 0.9939 0.5190 0.1255 0.060 Uiso 1 1 calc R U . A 1
H17B H 0.8456 0.4760 0.0894 0.060 Uiso 1 1 calc R U . A 1
H17C H 0.8891 0.4737 0.1822 0.060 Uiso 1 1 calc R U . A 1
C18 C 0.9714(4) 0.6449(3) 0.2114(3) 0.0441(12) Uani 1 1 d . . . A 1
H18A H 0.9704 0.6180 0.2622 0.066 Uiso 1 1 calc R U . A 1
H18B H 0.9499 0.6966 0.2173 0.066 Uiso 1 1 calc R U . A 1
H18C H 1.0584 0.6563 0.1945 0.066 Uiso 1 1 calc R U . A 1
C19 C 0.8875(5) 0.6328(4) 0.0708(3) 0.0543(15) Uani 1 1 d . . . A 1
H19A H 0.8763 0.6875 0.0772 0.082 Uiso 1 1 calc R U . A 1
H19B H 0.8223 0.6012 0.0287 0.082 Uiso 1 1 calc R U . A 1
H19C H 0.9751 0.6382 0.0570 0.082 Uiso 1 1 calc R U . A 1
C20 C 0.4290(4) 0.6293(3) 0.0710(3) 0.0326(10) Uani 1 1 d . . . A 1
C21 C 0.4846(5) 0.7207(3) 0.0949(3) 0.0487(13) Uani 1 1 d . . . A 1
H21A H 0.4785 0.7287 0.1511 0.073 Uiso 1 1 calc R U . A 1
H21B H 0.4347 0.7520 0.0634 0.073 Uiso 1 1 calc R U . A 1
H21C H 0.5762 0.7399 0.0855 0.073 Uiso 1 1 calc R U . A 1
C22 C 0.4385(5) 0.6168(3) -0.0166(3) 0.0461(12) Uani 1 1 d . . . A 1
H22A H 0.5303 0.6349 -0.0258 0.069 Uiso 1 1 calc R U . A 1
H22B H 0.3904 0.6492 -0.0480 0.069 Uiso 1 1 calc R U . A 1
H22C H 0.4010 0.5585 -0.0322 0.069 Uiso 1 1 calc R U . A 1
C23 C 0.2856(5) 0.6010(4) 0.0856(3) 0.0486(13) Uani 1 1 d . . . A 1
H23A H 0.2487 0.5423 0.0711 0.073 Uiso 1 1 calc R U . A 1
H23B H 0.2368 0.6324 0.0535 0.073 Uiso 1 1 calc R U . A 1
H23C H 0.2796 0.6100 0.1417 0.073 Uiso 1 1 calc R U . A 1
C24 C 0.4474(4) 0.3930(3) 0.2445(3) 0.0324(10) Uani 1 1 d . . . A 1
C25 C 0.3987(4) 0.4111(3) 0.3220(3) 0.0373(11) Uani 1 1 d . . . A 1
H25A H 0.4737 0.4363 0.3615 0.056 Uiso 1 1 calc R U . A 1
H25B H 0.3459 0.3597 0.3416 0.056 Uiso 1 1 calc R U . A 1
H25C H 0.3457 0.4489 0.3122 0.056 Uiso 1 1 calc R U . A 1
C26 C 0.5218(5) 0.3284(3) 0.2521(3) 0.0427(12) Uani 1 1 d . . . A 1
H26A H 0.6041 0.3507 0.2866 0.064 Uiso 1 1 calc R U . A 1
H26B H 0.5401 0.3144 0.1997 0.064 Uiso 1 1 calc R U . A 1
H26C H 0.4687 0.2789 0.2747 0.064 Uiso 1 1 calc R U . A 1
C27 C 0.3229(5) 0.3519(3) 0.1862(3) 0.0481(13) Uani 1 1 d . . . A 1
H27A H 0.2810 0.2967 0.2033 0.072 Uiso 1 1 calc R U . A 1
H27B H 0.3472 0.3482 0.1330 0.072 Uiso 1 1 calc R U . A 1
H27C H 0.2622 0.3851 0.1856 0.072 Uiso 1 1 calc R U . A 1
C28 C 0.9801(5) 0.4889(4) 0.3765(3) 0.0573(15) Uani 1 1 d . . . A 1
H28A H 0.9392 0.4449 0.4113 0.069 Uiso 1 1 calc R U . A 1
H28B H 1.0083 0.5419 0.4072 0.069 Uiso 1 1 calc R U . A 1
C29 C 1.0946(5) 0.4715(3) 0.3466(4) 0.0515(13) Uani 1 1 d . . . A 1
H29A H 1.0649 0.4207 0.3135 0.077 Uiso 1 1 calc R U . A 1
H29B H 1.1561 0.4651 0.3914 0.077 Uiso 1 1 calc R U . A 1
H29C H 1.1379 0.5172 0.3152 0.077 Uiso 1 1 calc R U . A 1
C30 C 0.7620(5) 0.9384(3) 0.6722(3) 0.0410(11) Uani 1 1 d . . . B 1
H30A H 0.7141 0.9014 0.7104 0.049 Uiso 1 1 calc R U . B 1
H30B H 0.6975 0.9565 0.6363 0.049 Uiso 1 1 calc R U . B 1
C31 C 0.8280(4) 0.8908(3) 0.6242(3) 0.0351(10) Uani 1 1 d . . . B 1
C32 C 0.8511(5) 0.8197(3) 0.6520(3) 0.0482(13) Uani 1 1 d . . . B 1
H32 H 0.8270 0.8014 0.7022 0.058 Uiso 1 1 calc R U . B 1
C33 C 0.9080(5) 0.7750(3) 0.6087(3) 0.0472(13) Uani 1 1 d . . . B 1
H33 H 0.9209 0.7256 0.6288 0.057 Uiso 1 1 calc R U . B 1
C34 C 0.9472(4) 0.8005(3) 0.5361(2) 0.0310(9) Uani 1 1 d . . . B 1
C35 C 0.9253(6) 0.8721(3) 0.5084(3) 0.0505(14) Uani 1 1 d . . . B 1
H35 H 0.9504 0.8910 0.4586 0.061 Uiso 1 1 calc R U . B 1
C36 C 0.8671(6) 0.9166(3) 0.5524(3) 0.0512(14) Uani 1 1 d . . . B 1
H36 H 0.8539 0.9660 0.5326 0.061 Uiso 1 1 calc R U . B 1
C37 C 1.0094(4) 0.7490(3) 0.4921(3) 0.0311(9) Uani 1 1 d . . . B 1
C38 C 0.9676(4) 0.9846(2) 0.8011(2) 0.0311(9) Uani 1 1 d . . . B 1
C39 C 0.9025(4) 0.9233(3) 0.8526(3) 0.0335(10) Uani 1 1 d . . . B 1
C40 C 0.9582(5) 0.8611(3) 0.8730(3) 0.0367(10) Uani 1 1 d . . . B 1
H40 H 0.9143 0.8195 0.9056 0.044 Uiso 1 1 calc R U . B 1
C41 C 1.0741(4) 0.8558(3) 0.8489(3) 0.0373(11) Uani 1 1 d . . . B 1
C42 C 1.1443(5) 0.9236(3) 0.8120(3) 0.0372(10) Uani 1 1 d . . . B 1
H42 H 1.2287 0.9247 0.8003 0.045 Uiso 1 1 calc R U . B 1
C43 C 1.0991(4) 0.9902(3) 0.7910(2) 0.0322(10) Uani 1 1 d . . . B 1
C44 C 0.7865(5) 0.9287(3) 0.8984(3) 0.0393(11) Uani 1 1 d . . . B 1
C45 C 0.8248(5) 1.0143(3) 0.9407(3) 0.0464(12) Uani 1 1 d . . . B 1
H45A H 0.8456 1.0570 0.9017 0.070 Uiso 1 1 calc R U . B 1
H45B H 0.9012 1.0203 0.9799 0.070 Uiso 1 1 calc R U . B 1
H45C H 0.7519 1.0201 0.9672 0.070 Uiso 1 1 calc R U . B 1
C46 C 0.7673(6) 0.8665(4) 0.9656(3) 0.0564(15) Uani 1 1 d . . . B 1
H46A H 0.7023 0.8755 0.9974 0.085 Uiso 1 1 calc R U . B 1
H46B H 0.8504 0.8744 0.9992 0.085 Uiso 1 1 calc R U . B 1
H46C H 0.7371 0.8103 0.9425 0.085 Uiso 1 1 calc R U . B 1
C47 C 0.6518(5) 0.9112(3) 0.8495(3) 0.0466(12) Uani 1 1 d . . . B 1
H47A H 0.6308 0.8582 0.8204 0.070 Uiso 1 1 calc R U . B 1
H47B H 0.6529 0.9549 0.8120 0.070 Uiso 1 1 calc R U . B 1
H47C H 0.5857 0.9093 0.8849 0.070 Uiso 1 1 calc R U . B 1
C48 C 1.1269(5) 0.7831(3) 0.8668(4) 0.0501(13) Uani 1 1 d . . . B 1
C52 C 1.2014(5) 1.0663(3) 0.7642(3) 0.0405(11) Uani 1 1 d . . . B 1
C53 C 1.3356(5) 1.0728(4) 0.8110(4) 0.0618(16) Uani 1 1 d . . . B 1
H53A H 1.3986 1.1246 0.7998 0.093 Uiso 1 1 calc R U . B 1
H53B H 1.3657 1.0266 0.7952 0.093 Uiso 1 1 calc R U . B 1
H53C H 1.3278 1.0712 0.8677 0.093 Uiso 1 1 calc R U . B 1
C54 C 1.2162(6) 1.0585(4) 0.6765(3) 0.0563(15) Uani 1 1 d . . . B 1
H54A H 1.2770 1.1092 0.6608 0.084 Uiso 1 1 calc R U . B 1
H54B H 1.1310 1.0494 0.6449 0.084 Uiso 1 1 calc R U . B 1
H54C H 1.2499 1.0120 0.6676 0.084 Uiso 1 1 calc R U . B 1
C55 C 1.1740(5) 1.1474(3) 0.7859(3) 0.0505(13) Uani 1 1 d . . . B 1
H55A H 1.1635 1.1490 0.8421 0.076 Uiso 1 1 calc R U . B 1
H55B H 1.0940 1.1508 0.7542 0.076 Uiso 1 1 calc R U . B 1
H55C H 1.2473 1.1941 0.7750 0.076 Uiso 1 1 calc R U . B 1
C56 C 0.7223(9) 1.1230(5) 0.7312(4) 0.094(3) Uani 1 1 d . . . B 1
H56A H 0.7778 1.1596 0.6959 0.113 Uiso 1 1 calc R U . B 1
H56B H 0.6428 1.0888 0.6986 0.113 Uiso 1 1 calc R U . B 1
C57 C 0.6878(9) 1.1701(5) 0.7878(6) 0.115(3) Uani 1 1 d . . . B 1
H57A H 0.6412 1.1338 0.8262 0.173 Uiso 1 1 calc R U . B 1
H57B H 0.6312 1.2006 0.7616 0.173 Uiso 1 1 calc R U . B 1
H57C H 0.7667 1.2090 0.8153 0.173 Uiso 1 1 calc R U . B 1
C1S C 0.3670(8) 0.8501(5) 0.5451(7) 0.109(3) Uani 1 1 d . . . C 1
H1S H 0.2928 0.8040 0.5192 0.131 Uiso 1 1 calc R U . C 1
Cl1 Cl 0.5086(2) 0.83912(17) 0.5168(2) 0.1493(14) Uani 1 1 d . . . C 1
Cl2 Cl 0.3699(5) 0.8419(3) 0.6465(3) 0.222(2) Uani 1 1 d . . . C 1
Cl3 Cl 0.3370(3) 0.94021(17) 0.52009(18) 0.1280(9) Uani 1 1 d . . . C 1
C1A C 1.2683(10) 0.8071(7) 0.8798(8) 0.156(4) Uani 1 1 d . U . B 1
H1A1 H 1.2981 0.8232 0.9356 0.233 Uiso 1 1 calc R U . B 1
H1A2 H 1.3035 0.8537 0.8470 0.233 Uiso 1 1 calc R U . B 1
H1A3 H 1.2989 0.7607 0.8654 0.233 Uiso 1 1 calc R U . B 1
C2A C 1.1084(15) 0.7345(7) 0.7873(8) 0.173(5) Uani 1 1 d . U . B 1
H2A1 H 1.1590 0.7695 0.7497 0.259 Uiso 1 1 calc R U . B 1
H2A2 H 1.0158 0.7175 0.7660 0.259 Uiso 1 1 calc R U . B 1
H2A3 H 1.1385 0.6857 0.7958 0.259 Uiso 1 1 calc R U . B 1
C3A C 1.0472(11) 0.7208(6) 0.9056(8) 0.153(4) Uani 1 1 d . U . B 1
H3A1 H 1.0901 0.6778 0.9170 0.229 Uiso 1 1 calc R U . B 1
H3A2 H 0.9642 0.6973 0.8721 0.229 Uiso 1 1 calc R U . B 1
H3A3 H 1.0309 0.7429 0.9553 0.229 Uiso 1 1 calc R U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.478(3) . ?
P1 O2 1.578(3) . ?
P1 C2 1.810(5) . ?
P1 C10 1.827(4) . ?
P2 O4 1.476(3) . ?
P2 O5 1.579(3) . ?
P2 C30 1.800(5) . ?
P2 C38 1.821(4) . ?
O2 C28 1.462(6) . ?
O3 C9 1.236(5) . ?
O5 C56 1.428(7) . ?
O6 C37 1.233(5) . ?
N1 C9 1.332(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C37 1.329(5) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C2 C3 1.506(6) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C8 1.385(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(6) . ?
C6 C9 1.494(6) . ?
C7 C8 1.381(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C15 1.425(6) . ?
C10 C11 1.452(5) . ?
C11 C12 1.382(6) . ?
C11 C16 1.565(6) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(6) . ?
C13 C20 1.529(6) . ?
C14 C15 1.390(6) . ?
C14 H14 0.9500 . ?
C15 C24 1.553(5) . ?
C16 C19 1.539(6) . ?
C16 C17 1.541(6) . ?
C16 C18 1.544(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.527(6) . ?
C20 C21 1.529(7) . ?
C20 C23 1.532(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.534(6) . ?
C24 C25 1.539(6) . ?
C24 C27 1.555(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.494(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.516(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.372(7) . ?
C31 C32 1.379(7) . ?
C32 C33 1.368(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(6) . ?
C34 C37 1.495(6) . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C43 1.425(6) . ?
C38 C39 1.442(6) . ?
C39 C40 1.386(6) . ?
C39 C44 1.574(6) . ?
C40 C41 1.388(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(6) . ?
C41 C48 1.522(6) . ?
C42 C43 1.390(6) . ?
C42 H42 0.9500 . ?
C43 C52 1.548(6) . ?
C44 C47 1.536(7) . ?
C44 C45 1.545(7) . ?
C44 C46 1.552(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C3A 1.383(10) . ?
C48 C1A 1.451(11) . ?
C48 C2A 1.548(14) . ?
C52 C54 1.531(7) . ?
C52 C53 1.544(8) . ?
C52 C55 1.545(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.402(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C1S Cl3 1.702(8) . ?
C1S Cl1 1.714(9) . ?
C1S Cl2 1.731(11) . ?
C1S H1S 1.0000 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 112.20(17) . . ?
O1 P1 C2 107.8(2) . . ?
O2 P1 C2 107.81(19) . . ?
O1 P1 C10 118.43(18) . . ?
O2 P1 C10 106.35(17) . . ?
C2 P1 C10 103.5(2) . . ?
O4 P2 O5 112.39(18) . . ?
O4 P2 C30 107.3(2) . . ?
O5 P2 C30 107.3(2) . . ?
O4 P2 C38 118.0(2) . . ?
O5 P2 C38 106.55(18) . . ?
C30 P2 C38 104.6(2) . . ?
C28 O2 P1 120.1(3) . . ?
C56 O5 P2 122.5(3) . . ?
C9 N1 H1A 120.0 . . ?
C9 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C37 N2 H2A 120.0 . . ?
C37 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C3 C2 P1 111.4(3) . . ?
C3 C2 H2C 109.4 . . ?
P1 C2 H2C 109.4 . . ?
C3 C2 H2D 109.4 . . ?
P1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
C8 C3 C4 117.9(4) . . ?
C8 C3 C2 120.6(4) . . ?
C4 C3 C2 121.5(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C9 118.5(4) . . ?
C5 C6 C9 123.1(4) . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
O3 C9 N1 121.2(4) . . ?
O3 C9 C6 120.5(4) . . ?
N1 C9 C6 118.3(4) . . ?
C15 C10 C11 117.4(3) . . ?
C15 C10 P1 118.3(3) . . ?
C11 C10 P1 120.3(3) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C16 116.9(4) . . ?
C10 C11 C16 125.0(4) . . ?
C11 C12 C13 123.8(4) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 116.0(4) . . ?
C14 C13 C20 123.3(4) . . ?
C12 C13 C20 120.5(4) . . ?
C13 C14 C15 124.1(4) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C10 118.2(4) . . ?
C14 C15 C24 115.6(4) . . ?
C10 C15 C24 126.2(4) . . ?
C19 C16 C17 105.3(4) . . ?
C19 C16 C18 105.0(4) . . ?
C17 C16 C18 111.4(4) . . ?
C19 C16 C11 110.6(4) . . ?
C17 C16 C11 109.0(4) . . ?
C18 C16 C11 115.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.5(4) . . ?
C22 C20 C13 108.9(3) . . ?
C21 C20 C13 108.6(4) . . ?
C22 C20 C23 109.6(4) . . ?
C21 C20 C23 108.5(4) . . ?
C13 C20 C23 111.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 113.4(4) . . ?
C26 C24 C15 111.8(3) . . ?
C25 C24 C15 111.1(3) . . ?
C26 C24 C27 104.5(4) . . ?
C25 C24 C27 105.9(4) . . ?
C15 C24 C27 109.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 107.8(4) . . ?
O2 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
O2 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P2 113.2(3) . . ?
C31 C30 H30A 108.9 . . ?
P2 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
P2 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 117.8(4) . . ?
C36 C31 C30 121.8(4) . . ?
C32 C31 C30 120.4(4) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 117.7(4) . . ?
C35 C34 C37 123.9(4) . . ?
C33 C34 C37 118.4(4) . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.4(4) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O6 C37 N2 121.6(4) . . ?
O6 C37 C34 119.8(4) . . ?
N2 C37 C34 118.7(4) . . ?
C43 C38 C39 117.8(4) . . ?
C43 C38 P2 117.8(3) . . ?
C39 C38 P2 120.8(3) . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 C44 116.6(4) . . ?
C38 C39 C44 125.1(4) . . ?
C39 C40 C41 124.1(4) . . ?
C39 C40 H40 118.0 . . ?
C41 C40 H40 118.0 . . ?
C42 C41 C40 115.8(4) . . ?
C42 C41 C48 121.3(4) . . ?
C40 C41 C48 122.7(4) . . ?
C41 C42 C43 124.0(4) . . ?
C41 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C42 C43 C38 117.9(4) . . ?
C42 C43 C52 115.7(4) . . ?
C38 C43 C52 126.3(4) . . ?
C47 C44 C45 110.2(4) . . ?
C47 C44 C46 105.3(4) . . ?
C45 C44 C46 105.2(4) . . ?
C47 C44 C39 116.6(4) . . ?
C45 C44 C39 108.2(4) . . ?
C46 C44 C39 110.8(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3A C48 C1A 124.1(7) . . ?
C3A C48 C41 114.8(5) . . ?
C1A C48 C41 112.4(5) . . ?
C3A C48 C2A 96.4(9) . . ?
C1A C48 C2A 97.8(9) . . ?
C41 C48 C2A 106.0(6) . . ?
C54 C52 C53 106.9(4) . . ?
C54 C52 C55 112.5(4) . . ?
C53 C52 C55 104.3(4) . . ?
C54 C52 C43 111.8(4) . . ?
C53 C52 C43 108.8(4) . . ?
C55 C52 C43 112.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 O5 109.5(6) . . ?
C57 C56 H56A 109.8 . . ?
O5 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O5 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Cl3 C1S Cl1 114.5(6) . . ?
Cl3 C1S Cl2 108.4(5) . . ?
Cl1 C1S Cl2 109.7(5) . . ?
Cl3 C1S H1S 108.0 . . ?
Cl1 C1S H1S 108.0 . . ?
Cl2 C1S H1S 108.0 . . ?
C48 C1A H1A1 109.5 . . ?
C48 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C48 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C48 C2A H2A1 109.5 . . ?
C48 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C48 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C48 C3A H3A1 109.5 . . ?
C48 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C48 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?

_refine_diff_density_max         1.808
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.086

