# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_BmPOPB
_database_code_depnum_ccdc_archive 'CCDC 1546020'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            BmPOPB
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 O2 P2, H2 O '
_chemical_formula_sum            'C42 H34 O3 P2 '
_chemical_formula_weight         648.63

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'
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                   9.34760(10)
_cell_length_b                   34.3019(5)
_cell_length_c                   10.7754(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9050(10)
_cell_angle_gamma                90
_cell_volume                     3322.76(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6630
_cell_measurement_theta_min      4.4440
_cell_measurement_theta_max      66.7970

_exptl_crystal_description       Block
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14235
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_full        25.087
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5817
_reflns_number_gt                4939
_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)+(0.0395P)²+0.9674P] 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         5817
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.80847(4) 0.05579(2) 0.76837(4) 0.01966(11) Uani 1 1 d . . . . .
P2 P 0.63522(4) 0.21257(2) 0.28870(4) 0.01865(11) Uani 1 1 d . . . . .
O1 O 0.71378(12) 0.08407(4) 0.67733(12) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.63046(12) 0.18915(4) 0.40400(11) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.74058(14) 0.11218(4) 0.43445(14) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.6620(2) -0.00893(6) 0.64748(19) 0.0369(4) Uani 1 1 d . . . . .
H1B H 0.6830 0.0014 0.5746 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5775(2) -0.04254(6) 0.6369(2) 0.0435(5) Uani 1 1 d . . . . .
H2B H 0.5420 -0.0547 0.5573 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5461(2) -0.05792(6) 0.7439(2) 0.0400(5) Uani 1 1 d . . . . .
H3A H 0.4882 -0.0803 0.7366 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6002(2) -0.04022(6) 0.8626(2) 0.0402(5) Uani 1 1 d . . . . .
H4A H 0.5799 -0.0509 0.9352 0.048 Uiso 1 1 calc R U . . .
C5 C 0.68467(19) -0.00659(6) 0.87389(18) 0.0300(4) Uani 1 1 d . . . . .
H5A H 0.7207 0.0052 0.9541 0.036 Uiso 1 1 calc R U . . .
C6 C 0.71579(17) 0.00955(5) 0.76627(16) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.7371(2) 0.08736(6) 0.97783(19) 0.0326(4) Uani 1 1 d . . . . .
H7A H 0.6415 0.0887 0.9224 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7630(2) 0.09987(6) 1.1037(2) 0.0411(5) Uani 1 1 d . . . . .
H8A H 0.6847 0.1091 1.1333 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9051(3) 0.09874(6) 1.1855(2) 0.0421(5) Uani 1 1 d . . . . .
H9A H 0.9227 0.1071 1.2704 0.050 Uiso 1 1 calc R U . . .
C10 C 1.0211(2) 0.08522(6) 1.14157(19) 0.0390(5) Uani 1 1 d . . . . .
H10A H 1.1170 0.0849 1.1967 0.047 Uiso 1 1 calc R U . . .
C11 C 0.99582(19) 0.07208(5) 1.01585(18) 0.0298(4) Uani 1 1 d . . . . .
H11A H 1.0746 0.0628 0.9870 0.036 Uiso 1 1 calc R U . . .
C12 C 0.85292(18) 0.07273(5) 0.93282(16) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.98194(17) 0.04719(5) 0.73055(16) 0.0229(3) Uani 1 1 d . . . . .
C14 C 1.0594(2) 0.01200(6) 0.75341(19) 0.0330(4) Uani 1 1 d . . . . .
H14A H 1.0215 -0.0090 0.7889 0.040 Uiso 1 1 calc R U . . .
C15 C 1.1933(2) 0.00859(6) 0.7228(2) 0.0390(5) Uani 1 1 d . . . . .
H15A H 1.2454 -0.0148 0.7381 0.047 Uiso 1 1 calc R U . . .
C16 C 1.25029(19) 0.03967(6) 0.66964(18) 0.0311(4) Uani 1 1 d . . . . .
H16A H 1.3410 0.0369 0.6506 0.037 Uiso 1 1 calc R U . . .
C17 C 1.17383(17) 0.07511(5) 0.64409(16) 0.0228(3) Uani 1 1 d . . . . .
C18 C 1.03939(16) 0.07822(5) 0.67618(15) 0.0213(3) Uani 1 1 d . . . . .
H18A H 0.9870 0.1016 0.6609 0.026 Uiso 1 1 calc R U . . .
C19 C 1.23158(17) 0.10874(5) 0.58569(15) 0.0217(3) Uani 1 1 d . . . . .
C20 C 1.38475(17) 0.11542(5) 0.61204(16) 0.0248(4) Uani 1 1 d . . . . .
H20A H 1.4517 0.0982 0.6642 0.030 Uiso 1 1 calc R U . . .
C21 C 1.43635(17) 0.14754(5) 0.56079(16) 0.0263(4) Uani 1 1 d . . . . .
H21A H 1.5383 0.1518 0.5790 0.032 Uiso 1 1 calc R U . . .
C22 C 1.33894(17) 0.17356(5) 0.48273(16) 0.0238(4) Uani 1 1 d . . . . .
H22A H 1.3760 0.1952 0.4499 0.029 Uiso 1 1 calc R U . . .
C23 C 1.18504(16) 0.16759(5) 0.45267(15) 0.0203(3) Uani 1 1 d . . . . .
C24 C 1.13435(16) 0.13491(5) 0.50562(15) 0.0206(3) Uani 1 1 d . . . . .
H24A H 1.0325 0.1305 0.4868 0.025 Uiso 1 1 calc R U . . .
C25 C 1.07914(17) 0.19533(5) 0.36797(15) 0.0206(3) Uani 1 1 d . . . . .
C26 C 1.12390(18) 0.22418(5) 0.29446(17) 0.0276(4) Uani 1 1 d . . . . .
H26A H 1.2236 0.2259 0.2959 0.033 Uiso 1 1 calc R U . . .
C27 C 1.02300(19) 0.25011(5) 0.21974(18) 0.0303(4) Uani 1 1 d . . . . .
H27A H 1.0562 0.2691 0.1725 0.036 Uiso 1 1 calc R U . . .
C28 C 0.87329(18) 0.24832(5) 0.21414(17) 0.0270(4) Uani 1 1 d . . . . .
H28A H 0.8062 0.2660 0.1642 0.032 Uiso 1 1 calc R U . . .
C29 C 0.82527(17) 0.21964(5) 0.28460(15) 0.0209(3) Uani 1 1 d . . . . .
C30 C 0.92742(16) 0.19381(5) 0.36042(15) 0.0205(3) Uani 1 1 d . . . . .
H30A H 0.8937 0.1749 0.4076 0.025 Uiso 1 1 calc R U . . .
C31 C 0.53651(17) 0.18852(5) 0.14160(16) 0.0235(4) Uani 1 1 d . . . . .
C32 C 0.41723(19) 0.16493(6) 0.14860(19) 0.0331(4) Uani 1 1 d . . . . .
H32A H 0.3928 0.1623 0.2262 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3357(2) 0.14551(6) 0.0400(2) 0.0433(5) Uani 1 1 d . . . . .
H33A H 0.2555 0.1300 0.0446 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3721(2) 0.14885(6) -0.0752(2) 0.0417(5) Uani 1 1 d . . . . .
H34A H 0.3168 0.1356 -0.1480 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4906(2) 0.17186(6) -0.08244(19) 0.0403(5) Uani 1 1 d . . . . .
H35A H 0.5153 0.1740 -0.1601 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5730(2) 0.19179(6) 0.02535(18) 0.0327(4) Uani 1 1 d . . . . .
H36A H 0.6526 0.2073 0.0199 0.039 Uiso 1 1 calc R U . . .
C37 C 0.54616(17) 0.25908(5) 0.29103(16) 0.0219(3) Uani 1 1 d . . . . .
C38 C 0.45230(18) 0.27610(5) 0.18152(17) 0.0275(4) Uani 1 1 d . . . . .
H38A H 0.4413 0.2649 0.1009 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3752(2) 0.30980(6) 0.19278(19) 0.0336(4) Uani 1 1 d . . . . .
H39A H 0.3136 0.3213 0.1193 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3891(2) 0.32629(6) 0.3116(2) 0.0352(4) Uani 1 1 d . . . . .
H40A H 0.3357 0.3487 0.3186 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4822(2) 0.30971(6) 0.4206(2) 0.0437(5) Uani 1 1 d . . . . .
H41A H 0.4920 0.3210 0.5010 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5609(2) 0.27628(6) 0.41015(19) 0.0370(4) Uani 1 1 d . . . . .
H42A H 0.6243 0.2653 0.4838 0.044 Uiso 1 1 calc R U . . .
H2A H 0.725(3) 0.1019(7) 0.501(2) 0.047(7) Uiso 1 1 d . . . . .
H1A H 0.692(3) 0.1337(8) 0.424(2) 0.051(7) 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
P1 O1 1.4870(12) . ?
P1 C13 1.8013(16) . ?
P1 C12 1.8018(18) . ?
P1 C6 1.8045(18) . ?
P2 O2 1.4903(12) . ?
P2 C31 1.8008(17) . ?
P2 C37 1.8027(17) . ?
P2 C29 1.8055(15) . ?
C1 C2 1.385(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.371(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.386(2) . ?
C7 C8 1.379(3) . ?
C7 C12 1.395(2) . ?
C8 C9 1.380(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.389(2) . ?
C13 C18 1.392(2) . ?
C13 C14 1.394(2) . ?
C14 C15 1.384(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.399(2) . ?
C17 C18 1.396(2) . ?
C17 C19 1.485(2) . ?
C19 C24 1.395(2) . ?
C19 C20 1.400(2) . ?
C20 C21 1.377(3) . ?
C21 C22 1.383(2) . ?
C22 C23 1.400(2) . ?
C23 C24 1.398(2) . ?
C23 C25 1.491(2) . ?
C25 C30 1.399(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.383(3) . ?
C27 C28 1.385(2) . ?
C28 C29 1.390(2) . ?
C29 C30 1.392(2) . ?
C31 C36 1.390(3) . ?
C31 C32 1.396(2) . ?
C32 C33 1.380(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.385(3) . ?
C37 C42 1.385(3) . ?
C37 C38 1.391(2) . ?
C38 C39 1.385(3) . ?
C39 C40 1.373(3) . ?
C40 C41 1.378(3) . ?
C41 C42 1.384(3) . ?

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 C13 111.57(7) . . ?
O1 P1 C12 111.94(8) . . ?
C13 P1 C12 107.22(8) . . ?
O1 P1 C6 111.61(7) . . ?
C13 P1 C6 108.18(8) . . ?
C12 P1 C6 106.04(8) . . ?
O2 P2 C31 111.21(8) . . ?
O2 P2 C37 110.24(7) . . ?
C31 P2 C37 106.88(7) . . ?
O2 P2 C29 110.31(7) . . ?
C31 P2 C29 108.07(7) . . ?
C37 P2 C29 110.04(7) . . ?
C2 C1 C6 120.55(19) . . ?
C3 C2 C1 120.02(19) . . ?
C2 C3 C4 120.08(18) . . ?
C3 C4 C5 120.25(19) . . ?
C4 C5 C6 120.30(18) . . ?
C5 C6 C1 118.79(16) . . ?
C5 C6 P1 123.42(14) . . ?
C1 C6 P1 117.55(14) . . ?
C8 C7 C12 120.69(18) . . ?
C7 C8 C9 119.88(19) . . ?
C10 C9 C8 120.06(19) . . ?
C9 C10 C11 120.45(18) . . ?
C10 C11 C12 120.05(17) . . ?
C11 C12 C7 118.84(17) . . ?
C11 C12 P1 123.37(13) . . ?
C7 C12 P1 117.78(13) . . ?
C18 C13 C14 119.66(15) . . ?
C18 C13 P1 116.43(12) . . ?
C14 C13 P1 123.92(13) . . ?
C15 C14 C13 119.40(17) . . ?
C14 C15 C16 120.63(17) . . ?
C15 C16 C17 121.13(15) . . ?
C18 C17 C16 117.63(16) . . ?
C18 C17 C19 120.15(15) . . ?
C16 C17 C19 122.22(14) . . ?
C13 C18 C17 121.55(15) . . ?
C24 C19 C20 118.49(15) . . ?
C24 C19 C17 120.73(14) . . ?
C20 C19 C17 120.76(15) . . ?
C21 C20 C19 120.03(15) . . ?
C20 C21 C22 121.02(14) . . ?
C21 C22 C23 120.64(16) . . ?
C24 C23 C22 117.66(15) . . ?
C24 C23 C25 121.27(13) . . ?
C22 C23 C25 121.07(15) . . ?
C19 C24 C23 122.14(14) . . ?
C30 C25 C26 116.65(15) . . ?
C30 C25 C23 120.27(14) . . ?
C26 C25 C23 123.07(14) . . ?
C27 C26 C25 121.44(15) . . ?
C26 C27 C28 121.10(16) . . ?
C27 C28 C29 118.75(16) . . ?
C28 C29 C30 119.93(14) . . ?
C28 C29 P2 125.14(12) . . ?
C30 C29 P2 114.93(12) . . ?
C29 C30 C25 122.13(15) . . ?
C36 C31 C32 119.47(16) . . ?
C36 C31 P2 124.29(13) . . ?
C32 C31 P2 116.23(13) . . ?
C33 C32 C31 119.86(18) . . ?
C34 C33 C32 120.50(19) . . ?
C35 C34 C33 119.88(19) . . ?
C34 C35 C36 120.38(19) . . ?
C35 C36 C31 119.90(18) . . ?
C42 C37 C38 119.13(16) . . ?
C42 C37 P2 117.44(13) . . ?
C38 C37 P2 123.08(13) . . ?
C39 C38 C37 119.89(17) . . ?
C40 C39 C38 120.48(17) . . ?
C39 C40 C41 120.03(18) . . ?
C40 C41 C42 119.92(18) . . ?
C41 C42 C37 120.54(18) . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_BpPOPB
_database_code_depnum_ccdc_archive 'CCDC 1546021'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        BpPOPB
_chemical_name_common            BpPOPB
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 P2 O2,2(H2 O)'
_chemical_formula_sum            'C42 H36 O4 P2'
_chemical_formula_weight         666.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.3120(14)
_cell_length_b                   10.7746(16)
_cell_length_c                   19.176(3)
_cell_angle_alpha                101.083(2)
_cell_angle_beta                 96.617(3)
_cell_angle_gamma                111.519(2)
_cell_volume                     1719.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11767
_cell_measurement_theta_min      2.9165
_cell_measurement_theta_max      26.3575

_exptl_crystal_description       Block
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11746
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6956
_reflns_number_gt                6050
_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)+(0.0732P)²+2.1673P] 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         6956
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
O1 O -0.6319(2) -0.07160(18) 1.13446(10) 0.0329(4) Uani 1 1 d . . . A 1
C1 C -0.7614(4) 0.1924(3) 1.26109(16) 0.0399(6) Uani 1 1 d . . . A 1
H1 H -0.6650 0.2528 1.2908 0.048 Uiso 1 1 calc R U . A 1
P1 P -0.59275(8) 0.07036(6) 1.17981(3) 0.02614(17) Uani 1 1 d . . . A 1
C2 C -0.8998(4) 0.2018(4) 1.27663(18) 0.0467(7) Uani 1 1 d . . . A 1
H2 H -0.8960 0.2699 1.3157 0.056 Uiso 1 1 calc R U . A 1
P2 P 0.04440(7) 0.31128(6) 0.63020(3) 0.02320(16) Uani 1 1 d . . . A 1
O2 O 0.0217(2) 0.38488(19) 0.57387(9) 0.0302(4) Uani 1 1 d . . . A 1
C3 C -1.0418(4) 0.1098(4) 1.2339(2) 0.0481(8) Uani 1 1 d . . . A 1
H3 H -1.1348 0.1143 1.2449 0.058 Uiso 1 1 calc R U . A 1
C4 C -1.0484(4) 0.0102(3) 1.1746(2) 0.0516(8) Uani 1 1 d . . . A 1
H4 H -1.1453 -0.0516 1.1458 0.062 Uiso 1 1 calc R U . A 1
C5 C -0.9098(4) 0.0031(3) 1.15816(18) 0.0419(7) Uani 1 1 d . . . A 1
H5 H -0.9140 -0.0627 1.1178 0.050 Uiso 1 1 calc R U . A 1
C6 C -0.7660(3) 0.0931(3) 1.20131(14) 0.0300(5) Uani 1 1 d . . . A 1
C7 C -0.3698(3) 0.2402(3) 1.30660(15) 0.0349(6) Uani 1 1 d . . . A 1
H7 H -0.3689 0.3151 1.2891 0.042 Uiso 1 1 calc R U . A 1
C8 C -0.2763(3) 0.2620(3) 1.37331(16) 0.0419(7) Uani 1 1 d . . . A 1
H8 H -0.2145 0.3514 1.4008 0.050 Uiso 1 1 calc R U . A 1
C9 C -0.2752(4) 0.1504(4) 1.39886(17) 0.0444(7) Uani 1 1 d . . . A 1
H9 H -0.2111 0.1650 1.4431 0.053 Uiso 1 1 calc R U . A 1
C10 C -0.3688(4) 0.0177(3) 1.35891(17) 0.0428(7) Uani 1 1 d . . . A 1
H10 H -0.3684 -0.0568 1.3765 0.051 Uiso 1 1 calc R U . A 1
C11 C -0.4637(3) -0.0047(3) 1.29247(15) 0.0336(6) Uani 1 1 d . . . A 1
H11 H -0.5267 -0.0943 1.2656 0.040 Uiso 1 1 calc R U . A 1
C12 C -0.4646(3) 0.1069(3) 1.26593(14) 0.0283(5) Uani 1 1 d . . . A 1
C13 C -0.4929(3) 0.2006(3) 1.13504(13) 0.0266(5) Uani 1 1 d . . . A 1
C14 C -0.3921(4) 0.1730(3) 1.09148(15) 0.0363(6) Uani 1 1 d . . . A 1
H14 H -0.3787 0.0907 1.0870 0.044 Uiso 1 1 calc R U . A 1
C15 C -0.3125(4) 0.2670(3) 1.05503(15) 0.0363(6) Uani 1 1 d . . . A 1
H15 H -0.2445 0.2475 1.0271 0.044 Uiso 1 1 calc R U . A 1
C16 C -0.3318(3) 0.3913(3) 1.05925(12) 0.0255(5) Uani 1 1 d . . . A 1
C17 C -0.4329(4) 0.4175(3) 1.10265(16) 0.0379(6) Uani 1 1 d . . . A 1
H17 H -0.4471 0.4995 1.1068 0.046 Uiso 1 1 calc R U . A 1
C18 C -0.5128(4) 0.3241(3) 1.13982(16) 0.0394(7) Uani 1 1 d . . . A 1
H18 H -0.5801 0.3439 1.1681 0.047 Uiso 1 1 calc R U . A 1
C19 C -0.2510(3) 0.4897(3) 1.01742(13) 0.0261(5) Uani 1 1 d . . . A 1
C20 C -0.2054(3) 0.4424(2) 0.95414(13) 0.0247(5) Uani 1 1 d . . . A 1
H20 H -0.2226 0.3498 0.9400 0.030 Uiso 1 1 calc R U . A 1
C21 C -0.1351(3) 0.5294(2) 0.91124(12) 0.0253(5) Uani 1 1 d . . . A 1
C22 C -0.1105(4) 0.6687(3) 0.93374(15) 0.0376(6) Uani 1 1 d . . . A 1
H22 H -0.0659 0.7288 0.9059 0.045 Uiso 1 1 calc R U . A 1
C23 C -0.1524(4) 0.7172(3) 0.99739(16) 0.0427(7) Uani 1 1 d . . . A 1
H23 H -0.1338 0.8102 1.0121 0.051 Uiso 1 1 calc R U . A 1
C24 C -0.2215(4) 0.6292(3) 1.03925(15) 0.0366(6) Uani 1 1 d . . . A 1
H24 H -0.2481 0.6634 1.0819 0.044 Uiso 1 1 calc R U . A 1
C25 C -0.0902(3) 0.4745(2) 0.84334(12) 0.0234(5) Uani 1 1 d . . . A 1
C26 C -0.1225(4) 0.3349(3) 0.81893(15) 0.0383(7) Uani 1 1 d . . . A 1
H26 H -0.1706 0.2748 0.8462 0.046 Uiso 1 1 calc R U . A 1
C27 C -0.0846(4) 0.2833(3) 0.75469(15) 0.0381(7) Uani 1 1 d . . . A 1
H27 H -0.1078 0.1895 0.7396 0.046 Uiso 1 1 calc R U . A 1
C28 C -0.0122(3) 0.3704(2) 0.71270(13) 0.0242(5) Uani 1 1 d . . . A 1
C29 C 0.0201(3) 0.5099(3) 0.73680(14) 0.0320(6) Uani 1 1 d . . . A 1
H29 H 0.0673 0.5700 0.7093 0.038 Uiso 1 1 calc R U . A 1
C30 C -0.0170(3) 0.5606(3) 0.80103(14) 0.0326(6) Uani 1 1 d . . . A 1
H30 H 0.0075 0.6546 0.8163 0.039 Uiso 1 1 calc R U . A 1
C31 C -0.0725(3) 0.1284(3) 0.60023(12) 0.0272(5) Uani 1 1 d . . . A 1
C32 C -0.0083(4) 0.0303(3) 0.59409(17) 0.0403(6) Uani 1 1 d . . . A 1
H32 H 0.1003 0.0578 0.6067 0.048 Uiso 1 1 calc R U . A 1
C33 C -0.1060(5) -0.1094(3) 0.56911(19) 0.0509(8) Uani 1 1 d . . . A 1
H33 H -0.0623 -0.1748 0.5654 0.061 Uiso 1 1 calc R U . A 1
C34 C -0.2650(4) -0.1508(3) 0.55019(17) 0.0484(8) Uani 1 1 d . . . A 1
H34 H -0.3296 -0.2443 0.5340 0.058 Uiso 1 1 calc R U . A 1
C35 C -0.3308(4) -0.0535(4) 0.5550(2) 0.0561(9) Uani 1 1 d . . . A 1
H35 H -0.4393 -0.0817 0.5413 0.067 Uiso 1 1 calc R U . A 1
C36 C -0.2347(4) 0.0851(3) 0.58016(18) 0.0453(7) Uani 1 1 d . . . A 1
H36 H -0.2790 0.1500 0.5837 0.054 Uiso 1 1 calc R U . A 1
C37 C 0.2495(3) 0.3410(2) 0.65626(13) 0.0265(5) Uani 1 1 d . . . A 1
C38 C 0.3538(3) 0.3988(3) 0.61369(15) 0.0340(6) Uani 1 1 d . . . A 1
H38 H 0.3169 0.4191 0.5720 0.041 Uiso 1 1 calc R U . A 1
C39 C 0.5125(3) 0.4262(3) 0.63314(18) 0.0441(7) Uani 1 1 d . . . A 1
H39 H 0.5819 0.4642 0.6043 0.053 Uiso 1 1 calc R U . A 1
C40 C 0.5676(4) 0.3970(3) 0.69552(19) 0.0471(8) Uani 1 1 d . . . A 1
H40 H 0.6740 0.4149 0.7083 0.057 Uiso 1 1 calc R U . A 1
C41 C 0.4652(4) 0.3410(3) 0.73920(17) 0.0429(7) Uani 1 1 d . . . A 1
H41 H 0.5032 0.3227 0.7814 0.051 Uiso 1 1 calc R U . A 1
C42 C 0.3060(3) 0.3125(3) 0.71960(15) 0.0351(6) Uani 1 1 d . . . A 1
H42 H 0.2369 0.2745 0.7485 0.042 Uiso 1 1 calc R U . A 1
O3 O -0.1509(3) -0.4510(2) 0.54996(11) 0.0409(5) Uani 1 1 d . . . B 2
O4 O -1.4219(3) -0.1918(3) 1.10448(16) 0.0713(8) Uani 1 1 d . . . 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
O1 P1 1.4950(18) . ?
C1 C2 1.390(4) . ?
C1 C6 1.395(4) . ?
P1 C6 1.799(3) . ?
P1 C12 1.805(3) . ?
P1 C13 1.806(3) . ?
C2 C3 1.371(5) . ?
P2 O2 1.4967(17) . ?
P2 C28 1.799(2) . ?
P2 C31 1.801(3) . ?
P2 C37 1.808(3) . ?
C3 C4 1.384(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.379(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.390(4) . ?
C8 C9 1.386(5) . ?
C9 C10 1.379(5) . ?
C10 C11 1.388(4) . ?
C11 C12 1.395(4) . ?
C13 C18 1.397(4) . ?
C13 C14 1.398(3) . ?
C14 C15 1.380(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.394(4) . ?
C16 C19 1.487(3) . ?
C17 C18 1.386(4) . ?
C19 C24 1.393(4) . ?
C19 C20 1.397(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.403(4) . ?
C21 C25 1.493(3) . ?
C22 C23 1.389(4) . ?
C23 C24 1.386(4) . ?
C25 C26 1.391(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.390(4) . ?
C27 C28 1.391(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.383(4) . ?
C31 C32 1.386(4) . ?
C31 C36 1.388(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.361(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.381(5) . ?
C37 C38 1.389(4) . ?
C37 C42 1.401(4) . ?
C38 C39 1.387(4) . ?
C39 C40 1.384(5) . ?
C40 C41 1.389(5) . ?
C41 C42 1.388(4) . ?

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 C6 120.5(3) . . ?
O1 P1 C6 111.80(12) . . ?
O1 P1 C12 112.01(12) . . ?
C6 P1 C12 105.74(12) . . ?
O1 P1 C13 111.51(11) . . ?
C6 P1 C13 108.66(12) . . ?
C12 P1 C13 106.82(12) . . ?
C3 C2 C1 119.4(3) . . ?
O2 P2 C28 112.38(11) . . ?
O2 P2 C31 112.20(11) . . ?
C28 P2 C31 105.83(11) . . ?
O2 P2 C37 111.22(11) . . ?
C28 P2 C37 105.55(11) . . ?
C31 P2 C37 109.29(12) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 P1 117.7(2) . . ?
C1 C6 P1 123.0(2) . . ?
C8 C7 C12 120.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 120.1(3) . . ?
C10 C11 C12 120.1(3) . . ?
C7 C12 C11 119.4(3) . . ?
C7 C12 P1 122.8(2) . . ?
C11 C12 P1 117.8(2) . . ?
C18 C13 C14 118.5(2) . . ?
C18 C13 P1 124.38(19) . . ?
C14 C13 P1 117.10(19) . . ?
C15 C14 C13 120.6(2) . . ?
C14 C15 C16 121.5(2) . . ?
C17 C16 C15 117.5(2) . . ?
C17 C16 C19 121.2(2) . . ?
C15 C16 C19 121.3(2) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 C13 120.5(2) . . ?
C24 C19 C20 118.5(2) . . ?
C24 C19 C16 121.4(2) . . ?
C20 C19 C16 120.1(2) . . ?
C19 C20 C21 122.4(2) . . ?
C20 C21 C22 117.7(2) . . ?
C20 C21 C25 120.8(2) . . ?
C22 C21 C25 121.5(2) . . ?
C23 C22 C21 120.4(2) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C19 120.0(2) . . ?
C26 C25 C30 117.2(2) . . ?
C26 C25 C21 121.5(2) . . ?
C30 C25 C21 121.3(2) . . ?
C27 C26 C25 121.5(2) . . ?
C26 C27 C28 120.7(2) . . ?
C29 C28 C27 118.0(2) . . ?
C29 C28 P2 118.94(18) . . ?
C27 C28 P2 123.07(19) . . ?
C30 C29 C28 120.9(2) . . ?
C29 C30 C25 121.6(2) . . ?
C32 C31 C36 118.9(3) . . ?
C32 C31 P2 123.4(2) . . ?
C36 C31 P2 117.7(2) . . ?
C31 C32 C33 120.2(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C35 120.0(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C31 120.7(3) . . ?
C38 C37 C42 119.6(2) . . ?
C38 C37 P2 118.8(2) . . ?
C42 C37 P2 121.5(2) . . ?
C39 C38 C37 120.3(3) . . ?
C40 C39 C38 119.8(3) . . ?
C39 C40 C41 120.6(3) . . ?
C42 C41 C40 119.7(3) . . ?
C41 C42 C37 120.0(3) . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.069



