# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_szg240
_database_code_depnum_ccdc_archive 'CCDC 1495968'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-05
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H21.5 O6 P2 Pb'
_chemical_formula_sum            'C18 H21.50 O6 P2 Pb'
_chemical_formula_weight         602.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3295(4)
_cell_length_b                   14.0859(9)
_cell_length_c                   15.0058(10)
_cell_angle_alpha                66.0950(10)
_cell_angle_beta                 86.3290(10)
_cell_angle_gamma                81.2840(10)
_cell_volume                     1017.97(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    8.475
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             579
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6234
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.986
_diffrn_reflns_theta_min         1.484
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4055
_reflns_number_total             4580
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H17C,H17A,H17B} of C17A, All C(H,H) groups
 At 1.5 times of:
  {H0A,H0B,H0C} of C0, {H18D,H18E,H18F} of C18A, {H18A,H18B,H18C} of C18B,
  {H1A,H1B,H1C} of C1
2. Restrained distances
 O3-C1B \\sim O3-C1A
 with sigma of 0.02
 C1B-C0 \\sim C1A-C1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O3, C1A, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1B, C0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C6(0.5) H6(0.5) C8(0.5) H8(0.5) C18B(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C5(0.5) H5(0.5) C9(0.5) H9(0.5) C18A(0.5) H18D(0.5) H18E(0.5)
 H18F(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5)
 C6A(0.5) H6A(0.5) C8A(0.5) H8A(0.5) C5A(0.5) H5A(0.5) C9A(0.5) H9A(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H17C(0.5)
 H17A(0.5) H17B(0.5)
5.a Riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16A,H16B), C3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1A(H1AA,H1AB), C17A(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C5(H5), C9(H9), C6A(H6A), C8A(H8A), C5A(H5A), C9A(H9A),
 C17A(H17C)
5.d Idealised Me refined as rotating group:
 C18B(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C0(H0A,H0B,H0C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.16899(3) 0.89088(2) 0.13707(2) 0.03083(6) Uani 1 1 d . . . . .
P1 P 1.5538(2) 0.07858(9) 0.10001(8) 0.0313(2) Uani 1 1 d . . . . .
P2 P 0.6930(2) 0.79841(9) 0.32325(8) 0.0297(2) Uani 1 1 d . . . . .
O3 O 1.4910(6) 0.1871(3) 0.0075(2) 0.0475(8) Uani 1 1 d D U . . .
O4 O 0.5077(6) 0.7936(3) 0.2556(2) 0.0416(8) Uani 1 1 d . . . . .
O6 O 0.5680(7) 0.8592(3) 0.3886(3) 0.0463(8) Uani 1 1 d . . . . .
O2 O 1.3092(6) 0.0355(3) 0.1399(2) 0.0404(7) Uani 1 1 d . . . . .
O1 O 1.7528(6) 0.0124(2) 0.0669(2) 0.0355(7) Uani 1 1 d . . . . .
O5 O 0.9212(6) 0.8508(3) 0.2794(2) 0.0400(7) Uani 1 1 d . . . . .
C6 C 1.245(4) 0.2544(17) 0.3161(15) 0.049(4) Uani 0.5 1 d . . P A 1
H6 H 1.1399 0.2353 0.3706 0.059 Uiso 0.5 1 calc R . P A 1
C8 C 1.423(5) 0.384(2) 0.1797(15) 0.041(4) Uani 0.5 1 d . . P A 1
H8 H 1.4363 0.4543 0.1416 0.049 Uiso 0.5 1 calc R . P A 1
C7 C 1.2617(9) 0.3588(4) 0.2616(3) 0.0396(11) Uani 1 1 d . . . . .
C10 C 1.1304(9) 0.4403(4) 0.2951(3) 0.0360(10) Uani 1 1 d . . . . .
C11 C 0.9040(10) 0.4292(4) 0.3460(4) 0.0433(11) Uani 1 1 d . . . . .
H11 H 0.8225 0.3718 0.3560 0.052 Uiso 1 1 d R . . . .
C12 C 0.7943(10) 0.5022(4) 0.3829(3) 0.0443(12) Uani 1 1 d . . . . .
H12 H 0.6414 0.4926 0.4167 0.053 Uiso 1 1 d R . . . .
C13 C 0.9081(9) 0.5886(4) 0.3703(3) 0.0363(10) Uani 1 1 d . . . . .
C14 C 1.1322(9) 0.6009(4) 0.3188(4) 0.0438(11) Uani 1 1 d . . . . .
H14 H 1.2127 0.6586 0.3086 0.053 Uiso 1 1 d R . . . .
C15 C 1.2406(10) 0.5283(4) 0.2816(4) 0.0466(12) Uani 1 1 d . . . . .
H15 H 1.3920 0.5389 0.2469 0.056 Uiso 1 1 d R . . . .
C4 C 1.5357(9) 0.1979(4) 0.2121(3) 0.0380(10) Uani 1 1 d . . . . .
C18B C 0.178(3) 0.9119(13) 0.4553(13) 0.066(4) Uani 0.5 1 d . . P B 2
H18A H 0.2645 0.9406 0.4908 0.100 Uiso 0.5 1 calc GR . P B 2
H18B H 0.0308 0.8850 0.4910 0.100 Uiso 0.5 1 calc GR . P B 2
H18C H 0.1281 0.9657 0.3928 0.100 Uiso 0.5 1 calc GR . P B 2
C5 C 1.385(3) 0.1764(13) 0.2907(11) 0.045(4) Uani 0.5 1 d . . P A 1
H5 H 1.3734 0.1066 0.3303 0.055 Uiso 0.5 1 calc R . P A 1
C9 C 1.562(7) 0.308(3) 0.154(2) 0.052(6) Uani 0.5 1 d . . P A 1
H9 H 1.6713 0.3271 0.1010 0.062 Uiso 0.5 1 calc R . P A 1
C16 C 0.7895(10) 0.6672(3) 0.4119(3) 0.0397(11) Uani 1 1 d . . . . .
H16A H 0.9106 0.6705 0.4558 0.048 Uiso 1 1 d R . . . .
H16B H 0.6421 0.6413 0.4503 0.048 Uiso 1 1 d R . . . .
C3 C 1.6900(9) 0.1119(4) 0.1886(4) 0.0435(12) Uani 1 1 d . . . . .
H3A H 1.7175 0.0494 0.2484 0.052 Uiso 1 1 d R . . . .
H3B H 1.8549 0.1330 0.1648 0.052 Uiso 1 1 d R . . . .
C18A C 0.291(4) 0.8933(18) 0.5037(14) 0.099(7) Uani 0.5 1 d . . P B 1
H18D H 0.4210 0.8699 0.5523 0.148 Uiso 0.5 1 calc GR . P B 1
H18E H 0.1284 0.8833 0.5350 0.148 Uiso 0.5 1 calc GR . P B 1
H18F H 0.2926 0.9663 0.4635 0.148 Uiso 0.5 1 calc GR . P B 1
C1B C 1.250(3) 0.2427(18) -0.0354(14) 0.069(6) Uani 0.5 1 d D U P C 2
H1BA H 1.1949 0.2085 -0.0738 0.082 Uiso 0.5 1 calc R . P C 2
H1BB H 1.1278 0.2353 0.0170 0.082 Uiso 0.5 1 calc R . P C 2
C0 C 1.242(6) 0.3421(17) -0.0905(15) 0.091(6) Uani 0.5 1 d D U P C 2
H0A H 1.3806 0.3686 -0.0747 0.137 Uiso 0.5 1 calc GR . P C 2
H0B H 1.0842 0.3793 -0.0799 0.137 Uiso 0.5 1 calc GR . P C 2
H0C H 1.2541 0.3518 -0.1577 0.137 Uiso 0.5 1 calc GR . P C 2
C6A C 1.172(4) 0.261(2) 0.2880(15) 0.049(5) Uani 0.5 1 d . . P A 2
H6A H 1.0211 0.2494 0.3229 0.058 Uiso 0.5 1 calc R . P A 2
C8A C 1.479(5) 0.370(2) 0.2099(15) 0.050(5) Uani 0.5 1 d . . P A 2
H8A H 1.5466 0.4329 0.1910 0.060 Uiso 0.5 1 calc R . P A 2
C5A C 1.304(3) 0.1835(14) 0.2629(11) 0.040(3) Uani 0.5 1 d . . P A 2
H5A H 1.2392 0.1208 0.2799 0.048 Uiso 0.5 1 calc R . P A 2
C9A C 1.607(6) 0.291(3) 0.1839(18) 0.050(6) Uani 0.5 1 d . . P A 2
H9A H 1.7504 0.3044 0.1444 0.060 Uiso 0.5 1 calc R . P A 2
C1A C 1.236(3) 0.2432(17) 0.0009(13) 0.062(5) Uani 0.5 1 d D U P C 1
H1AA H 1.1320 0.2167 -0.0321 0.074 Uiso 0.5 1 calc R . P C 1
H1AB H 1.1710 0.2244 0.0668 0.074 Uiso 0.5 1 calc R . P C 1
C1 C 1.201(6) 0.3458(18) -0.043(2) 0.136(13) Uani 0.5 1 d D U P C 1
H1A H 1.1326 0.3749 0.0029 0.204 Uiso 0.5 1 calc GR . P C 1
H1B H 1.0845 0.3672 -0.0958 0.204 Uiso 0.5 1 calc GR . P C 1
H1C H 1.3602 0.3704 -0.0675 0.204 Uiso 0.5 1 calc GR . P C 1
C17A C 0.3384(12) 0.8322(6) 0.4428(5) 0.077(2) Uani 1 1 d . . . . .
H17C H 0.3000 0.7639 0.4681 0.092 Uiso 0.5 1 calc R . P B 2
H17A H 0.3568 0.7577 0.4835 0.092 Uiso 0.5 1 calc R . P B 1
H17B H 0.1976 0.8491 0.3986 0.092 Uiso 0.5 1 calc R . P 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
Pb1 O4 2.446(3) . ?
Pb1 O2 2.291(3) 1_465 ?
Pb1 O1 2.578(3) 1_365 ?
Pb1 O5 2.347(3) 1_455 ?
P1 O3 1.600(3) . ?
P1 O2 1.507(3) . ?
P1 O1 1.500(3) . ?
P1 C3 1.802(5) . ?
P2 O4 1.489(3) . ?
P2 O6 1.601(3) . ?
P2 O5 1.494(3) . ?
P2 C16 1.805(4) . ?
O3 C1B 1.438(12) . ?
O3 C1A 1.450(11) . ?
O6 C17A 1.437(7) . ?
O2 Pb1 2.291(3) 1_645 ?
O1 Pb1 2.578(3) 1_745 ?
O5 Pb1 2.348(3) 1_655 ?
C6 H6 0.9300 . ?
C6 C7 1.38(2) . ?
C6 C5 1.40(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.41(3) . ?
C8 C9 1.37(5) . ?
C7 C10 1.496(6) . ?
C7 C6A 1.42(3) . ?
C7 C8A 1.35(3) . ?
C10 C11 1.381(7) . ?
C10 C15 1.387(7) . ?
C11 H11 0.9298 . ?
C11 C12 1.394(7) . ?
C12 H12 0.9301 . ?
C12 C13 1.381(7) . ?
C13 C14 1.374(7) . ?
C13 C16 1.521(6) . ?
C14 H14 0.9299 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9300 . ?
C4 C5 1.337(18) . ?
C4 C9 1.47(4) . ?
C4 C3 1.507(6) . ?
C4 C5A 1.406(18) . ?
C4 C9A 1.31(4) . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C18B C17A 1.371(15) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C16 H16A 0.9702 . ?
C16 H16B 0.9702 . ?
C3 H3A 0.9699 . ?
C3 H3B 0.9701 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A C17A 1.477(16) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C0 1.302(14) . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.38(3) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.40(5) . ?
C5A H5A 0.9300 . ?
C9A H9A 0.9300 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1 1.311(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17A H17C 0.9300 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?

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
O4 Pb1 O1 158.05(11) . 1_365 ?
O2 Pb1 O4 84.16(11) 1_465 . ?
O2 Pb1 O1 86.14(11) 1_465 1_365 ?
O2 Pb1 O5 97.11(11) 1_465 1_455 ?
O5 Pb1 O4 81.88(11) 1_455 . ?
O5 Pb1 O1 79.84(11) 1_455 1_365 ?
O3 P1 C3 105.3(2) . . ?
O2 P1 O3 108.83(19) . . ?
O2 P1 C3 109.1(2) . . ?
O1 P1 O3 106.06(18) . . ?
O1 P1 O2 117.69(19) . . ?
O1 P1 C3 109.1(2) . . ?
O4 P2 O6 112.6(2) . . ?
O4 P2 O5 117.54(19) . . ?
O4 P2 C16 108.6(2) . . ?
O6 P2 C16 103.3(2) . . ?
O5 P2 O6 103.83(19) . . ?
O5 P2 C16 110.0(2) . . ?
C1B O3 P1 129.8(10) . . ?
C1A O3 P1 117.2(8) . . ?
P2 O4 Pb1 146.1(2) . . ?
C17A O6 P2 121.0(4) . . ?
P1 O2 Pb1 128.44(19) . 1_645 ?
P1 O1 Pb1 136.07(17) . 1_745 ?
P2 O5 Pb1 139.55(19) . 1_655 ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 120.9(18) . . ?
C5 C6 H6 119.5 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C7 122(3) . . ?
C6 C7 C8 117.7(15) . . ?
C6 C7 C10 120.1(10) . . ?
C8 C7 C10 121.9(12) . . ?
C6A C7 C10 121.6(11) . . ?
C8A C7 C10 122.6(13) . . ?
C8A C7 C6A 115.7(17) . . ?
C11 C10 C7 122.4(4) . . ?
C11 C10 C15 116.5(4) . . ?
C15 C10 C7 120.9(4) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C16 121.1(4) . . ?
C14 C13 C12 117.6(4) . . ?
C14 C13 C16 121.3(4) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 121.0(5) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 122.0(5) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C5 C4 C9 117.1(17) . . ?
C5 C4 C3 121.6(8) . . ?
C9 C4 C3 121.1(16) . . ?
C5A C4 C3 121.8(8) . . ?
C9A C4 C3 121.7(16) . . ?
C9A C4 C5A 116.6(18) . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C17A C18B H18A 109.5 . . ?
C17A C18B H18B 109.5 . . ?
C17A C18B H18C 109.5 . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 123.0(16) . . ?
C4 C5 H5 118.5 . . ?
C8 C9 C4 119(3) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
P2 C16 H16A 108.4 . . ?
P2 C16 H16B 108.4 . . ?
C13 C16 P2 115.5(3) . . ?
C13 C16 H16A 108.4 . . ?
C13 C16 H16B 108.5 . . ?
H16A C16 H16B 107.4 . . ?
P1 C3 H3A 108.4 . . ?
P1 C3 H3B 108.2 . . ?
C4 C3 P1 115.8(3) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
O3 C1B H1BA 108.0 . . ?
O3 C1B H1BB 108.0 . . ?
H1BA C1B H1BB 107.3 . . ?
C0 C1B O3 117.0(18) . . ?
C0 C1B H1BA 108.0 . . ?
C0 C1B H1BB 108.0 . . ?
C1B C0 H0A 109.5 . . ?
C1B C0 H0B 109.5 . . ?
C1B C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C7 C6A H6A 119.4 . . ?
C5A C6A C7 121(2) . . ?
C5A C6A H6A 119.4 . . ?
C7 C8A H8A 119.1 . . ?
C7 C8A C9A 122(2) . . ?
C9A C8A H8A 119.1 . . ?
C4 C5A H5A 119.6 . . ?
C6A C5A C4 120.9(16) . . ?
C6A C5A H5A 119.6 . . ?
C4 C9A C8A 124(3) . . ?
C4 C9A H9A 118.2 . . ?
C8A C9A H9A 118.2 . . ?
O3 C1A H1AA 107.5 . . ?
O3 C1A H1AB 107.5 . . ?
H1AA C1A H1AB 107.0 . . ?
C1 C1A O3 119.4(19) . . ?
C1 C1A H1AA 107.5 . . ?
C1 C1A H1AB 107.5 . . ?
C1A C1 H1A 109.5 . . ?
C1A C1 H1B 109.5 . . ?
C1A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C17A C18A 107.5(9) . . ?
O6 C17A H17C 121.5 . . ?
O6 C17A H17A 110.2 . . ?
O6 C17A H17B 110.2 . . ?
C18B C17A O6 116.9(9) . . ?
C18B C17A H17C 121.5 . . ?
C18A C17A H17A 110.2 . . ?
C18A C17A H17B 110.2 . . ?
H17A C17A H17B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O3 C1B C0 159.8(14) . . . . ?
P1 O3 C1A C1 149.9(19) . . . . ?
P2 O6 C17A C18B -148.2(9) . . . . ?
P2 O6 C17A C18A 173.4(10) . . . . ?
O3 P1 O2 Pb1 110.5(2) . . . 1_645 ?
O3 P1 O1 Pb1 136.7(3) . . . 1_745 ?
O3 P1 C3 C4 52.9(4) . . . . ?
O4 P2 O6 C17A 51.0(5) . . . . ?
O4 P2 O5 Pb1 -24.2(4) . . . 1_655 ?
O4 P2 C16 C13 58.0(4) . . . . ?
O6 P2 O4 Pb1 46.0(4) . . . . ?
O6 P2 O5 Pb1 -149.3(3) . . . 1_655 ?
O6 P2 C16 C13 177.8(4) . . . . ?
O2 P1 O3 C1B 1.4(12) . . . . ?
O2 P1 O3 C1A 23.0(11) . . . . ?
O2 P1 O1 Pb1 -101.2(3) . . . 1_745 ?
O2 P1 C3 C4 -63.7(4) . . . . ?
O1 P1 O3 C1B 128.9(12) . . . . ?
O1 P1 O3 C1A 150.5(11) . . . . ?
O1 P1 O2 Pb1 -10.1(3) . . . 1_645 ?
O1 P1 C3 C4 166.4(4) . . . . ?
O5 P2 O4 Pb1 -74.6(4) . . . . ?
O5 P2 O6 C17A 179.2(5) . . . . ?
O5 P2 C16 C13 -71.9(4) . . . . ?
C6 C7 C10 C11 -32.7(10) . . . . ?
C6 C7 C10 C15 143.0(9) . . . . ?
C8 C7 C10 C11 153.2(10) . . . . ?
C8 C7 C10 C15 -31.1(11) . . . . ?
C7 C6 C5 C4 -2(2) . . . . ?
C7 C8 C9 C4 2(3) . . . . ?
C7 C10 C11 C12 175.1(5) . . . . ?
C7 C10 C15 C14 -174.8(5) . . . . ?
C7 C6A C5A C4 1(2) . . . . ?
C7 C8A C9A C4 -4(3) . . . . ?
C10 C7 C6A C5A -175.2(10) . . . . ?
C10 C7 C8A C9A 176.4(15) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C11 C10 C15 C14 1.1(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C11 C12 C13 C16 -179.1(4) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C12 C13 C16 P2 -116.7(4) . . . . ?
C13 C14 C15 C10 -0.5(8) . . . . ?
C14 C13 C16 P2 63.3(5) . . . . ?
C15 C10 C11 C12 -0.7(7) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C5 C6 C7 C10 -174.2(11) . . . . ?
C5 C4 C9 C8 -3(3) . . . . ?
C5 C4 C3 P1 97.9(9) . . . . ?
C9 C8 C7 C6 0(3) . . . . ?
C9 C8 C7 C10 173.9(18) . . . . ?
C9 C4 C5 C6 3(2) . . . . ?
C9 C4 C3 P1 -87.6(14) . . . . ?
C16 P2 O4 Pb1 159.8(3) . . . . ?
C16 P2 O6 C17A -65.9(5) . . . . ?
C16 P2 O5 Pb1 100.8(3) . . . 1_655 ?
C16 C13 C14 C15 179.5(5) . . . . ?
C3 P1 O3 C1B -115.5(12) . . . . ?
C3 P1 O3 C1A -93.9(11) . . . . ?
C3 P1 O2 Pb1 -135.1(2) . . . 1_645 ?
C3 P1 O1 Pb1 23.8(3) . . . 1_745 ?
C3 C4 C5 C6 178.1(11) . . . . ?
C3 C4 C9 C8 -178.2(17) . . . . ?
C3 C4 C5A C6A 176.7(11) . . . . ?
C3 C4 C9A C8A -175.3(16) . . . . ?
C6A C7 C10 C11 -5.7(10) . . . . ?
C6A C7 C10 C15 170.0(9) . . . . ?
C6A C7 C8A C9A 0(2) . . . . ?
C8A C7 C10 C11 178.4(10) . . . . ?
C8A C7 C10 C15 -6.0(11) . . . . ?
C8A C7 C6A C5A 1.0(19) . . . . ?
C5A C4 C3 P1 68.8(8) . . . . ?
C5A C4 C9A C8A 6(3) . . . . ?
C9A C4 C3 P1 -109.2(13) . . . . ?
C9A C4 C5A C6A -5.1(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_szg241
_database_code_depnum_ccdc_archive 'CCDC 1495969'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-06
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H48 O21 P3 Pb3'
_chemical_formula_sum            'C51 H47 O21 P3 Pb3'
_chemical_formula_weight         1710.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1420(5)
_cell_length_b                   15.4695(6)
_cell_length_c                   15.6819(6)
_cell_angle_alpha                96.6760(10)
_cell_angle_beta                 94.1210(10)
_cell_angle_gamma                111.1240(10)
_cell_volume                     2708.33(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    9.469
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8484
_reflns_number_total             11054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11054
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.1462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P2-O1AA \\sim P2-O0AA
 with sigma of 0.02
 C16A-C0AA \\sim C1AB-C16B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AB) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2AA) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1AB) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O0AA, C16B, C1AB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, O3, C1AA, C2AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1AA, C16B, C1AB
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O0AA, C16A, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O2AA(0.6) O0AA(0.6) O3AA(0.4) C16B(0.4) H16A(0.4) H16B(0.4)
 C1AB(0.4) H1AA(0.4) H1AB(0.4) H1AC(0.4) O1AA(0.4) C16A(0.6) H16C(0.6)
 H16D(0.6) C0AA(0.6) H0AA(0.6) H0AB(0.6) H0AC(0.6)
6.a Riding coordinates:
 O13(H13), O15(H15), O21(H21), C1(H1A,H1B), C3(H3), C4(H4), C6(H6), C7(H7),
 C9(H9), C10(H10), C12(H12), C13(H13A), C14(H14A,H14B), C19(H19A,H19B),
 C21(H21A), C22(H22), C24(H24), C25(H25), C26(H26A,H26B), C30(H30), C31(H31),
 C33(H33), C34(H34), C38(H38), C39(H39), C41(H41), C42(H42), C46(H46), C47(H47),
  C49(H49), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C16B(H16A,H16B), C1AA(H1AD,H1AE), C16A(H16C,H16D)
6.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C1AB(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,
 H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.66729(2) 0.60257(2) -0.19866(2) 0.03132(7) Uani 1 1 d . . . . .
Pb2 Pb 0.64770(2) 0.60925(2) 0.09474(2) 0.03585(8) Uani 1 1 d . . . . .
Pb3 Pb 0.60897(2) 0.55870(2) 0.40349(2) 0.03446(7) Uani 1 1 d . . . . .
P1 P 0.76805(17) 0.80487(13) -0.01884(11) 0.0383(4) Uani 1 1 d . U . . .
P2 P 0.3186(2) 1.28732(15) 0.38156(11) 0.0486(5) Uani 1 1 d D . . . .
P3 P 0.72332(15) 0.76298(12) 0.30261(10) 0.0321(4) Uani 1 1 d . . . . .
O1 O 0.7914(4) 0.7478(3) -0.0954(3) 0.0450(12) Uani 1 1 d . . . . .
O2 O 0.7132(5) 0.7515(4) 0.0501(3) 0.0615(15) Uani 1 1 d . . . . .
O3 O 0.8925(5) 0.8856(4) 0.0180(4) 0.0766(15) Uani 1 1 d . U . . .
O6 O 0.2865(4) 1.3409(3) 0.4549(3) 0.0383(11) Uani 1 1 d . . . . .
O7 O 0.7501(4) 0.7058(3) 0.2270(3) 0.0388(11) Uani 1 1 d . . . . .
O8 O 0.6565(4) 0.7074(3) 0.3670(3) 0.0453(12) Uani 1 1 d . . . . .
O9 O 0.8483(5) 0.8393(4) 0.3442(3) 0.0609(15) Uani 1 1 d . . . . .
O10 O 0.4226(5) 0.5212(4) -0.2272(3) 0.0530(14) Uani 1 1 d . . . . .
O11 O 0.5184(4) 0.6478(4) -0.1341(3) 0.0546(14) Uani 1 1 d . . . . .
O12 O -0.0843(5) 0.6389(4) -0.2106(3) 0.0593(15) Uani 1 1 d . . . . .
O13 O 0.0038(5) 0.7362(4) -0.0889(4) 0.0744(19) Uani 1 1 d . . . . .
H13 H -0.0628 0.7428 -0.0911 0.112 Uiso 1 1 d R . . . .
O14 O 0.8723(5) 0.6098(4) 0.1066(4) 0.0682(18) Uani 1 1 d . . . . .
O15 O 0.9685(4) 0.7152(4) 0.2212(3) 0.0588(15) Uani 1 1 d . . . . .
H15 H 0.9009 0.7194 0.2241 0.088 Uiso 1 1 d R . . . .
O16 O 1.4897(4) 0.6598(4) 0.1217(4) 0.0633(16) Uani 1 1 d . . . . .
O17 O 1.3863(4) 0.5104(4) 0.0749(3) 0.0506(13) Uani 1 1 d . . . . .
O18 O 0.3960(4) 0.5537(3) 0.3295(3) 0.0437(12) Uani 1 1 d . . . . .
O19 O 0.4449(4) 0.5737(3) 0.4712(3) 0.0428(12) Uani 1 1 d . . . . .
O20 O -0.1422(4) 0.6027(4) 0.4055(3) 0.0576(15) Uani 1 1 d . . . . .
O21 O -0.0709(5) 0.6521(4) 0.5452(3) 0.0584(15) Uani 1 1 d . . . . .
H21 H -0.1393 0.6548 0.5472 0.088 Uiso 1 1 d R . . . .
C1 C 0.6815(7) 0.8692(5) -0.0532(4) 0.0445(18) Uani 1 1 d . . . . .
H1A H 0.6122 0.8268 -0.0904 0.053 Uiso 1 1 d R . . . .
H1B H 0.7275 0.9144 -0.0867 0.053 Uiso 1 1 d R . . . .
C2 C 0.6420(6) 0.9206(5) 0.0183(4) 0.0397(16) Uani 1 1 d . . . . .
C3 C 0.5236(7) 0.8884(5) 0.0333(5) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.4687 0.8325 -0.0023 0.067 Uiso 1 1 d R . . . .
C4 C 0.4829(7) 0.9344(5) 0.0966(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.4002 0.9105 0.1047 0.065 Uiso 1 1 d R . . . .
C5 C 0.5590(6) 1.0147(4) 0.1501(4) 0.0342(15) Uani 1 1 d . . . . .
C6 C 0.6773(7) 1.0466(5) 0.1359(5) 0.0492(19) Uani 1 1 d . . . . .
H6 H 0.7321 1.1018 0.1724 0.059 Uiso 1 1 d R . . . .
C7 C 0.7184(7) 1.0014(5) 0.0709(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.8007 1.0262 0.0619 0.060 Uiso 1 1 d R . . . .
C8 C 0.5146(6) 1.0654(5) 0.2179(4) 0.0363(15) Uani 1 1 d . . . . .
C9 C 0.4164(7) 1.0189(5) 0.2578(5) 0.0464(18) Uani 1 1 d . . . . .
H9 H 0.3745 0.9527 0.2404 0.056 Uiso 1 1 d R . . . .
C10 C 0.3772(7) 1.0672(5) 0.3221(5) 0.0464(19) Uani 1 1 d . . . . .
H10 H 0.3103 1.0333 0.3499 0.056 Uiso 1 1 d R . . . .
C11 C 0.4329(6) 1.1623(5) 0.3479(4) 0.0376(16) Uani 1 1 d . . . . .
C12 C 0.5301(7) 1.2086(5) 0.3068(4) 0.0431(17) Uani 1 1 d . . . . .
H12 H 0.5702 1.2752 0.3228 0.052 Uiso 1 1 d R . . . .
C13 C 0.5704(6) 1.1615(5) 0.2430(4) 0.0424(17) Uani 1 1 d . . . . .
H13A H 0.6372 1.1956 0.2153 0.051 Uiso 1 1 d R . . . .
C14 C 0.3934(6) 1.2159(5) 0.4186(4) 0.0385(16) Uani 1 1 d . . . . .
H14A H 0.3415 1.1716 0.4500 0.046 Uiso 1 1 d R . . . .
H14B H 0.4620 1.2552 0.4581 0.046 Uiso 1 1 d R . . . .
C19 C 0.6476(7) 0.8328(5) 0.2636(4) 0.0436(18) Uani 1 1 d . . . . .
H19A H 0.5807 0.7928 0.2229 0.052 Uiso 1 1 d R . . . .
H19B H 0.6999 0.8783 0.2334 0.052 Uiso 1 1 d R . . . .
C20 C 0.6044(6) 0.8834(5) 0.3331(4) 0.0393(16) Uani 1 1 d . . . . .
C21 C 0.6684(7) 0.9755(6) 0.3689(5) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.7408 1.0096 0.3469 0.072 Uiso 1 1 d R . . . .
C22 C 0.6267(7) 1.0199(5) 0.4330(5) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.6729 1.0840 0.4568 0.072 Uiso 1 1 d R . . . .
C23 C 0.5223(6) 0.9756(5) 0.4665(4) 0.0391(16) Uani 1 1 d . . . . .
C24 C 0.4601(7) 0.8830(5) 0.4309(5) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.3868 0.8494 0.4521 0.060 Uiso 1 1 d R . . . .
C25 C 0.4995(7) 0.8364(5) 0.3650(5) 0.0490(19) Uani 1 1 d . . . . .
H25 H 0.4537 0.7721 0.3416 0.059 Uiso 1 1 d R . . . .
C26 C 0.9045(10) 0.8495(8) 0.4231(7) 0.110(5) Uani 1 1 d . . . . .
H26A H 0.8775 0.7895 0.4424 0.132 Uiso 1 1 d R . . . .
H26B H 0.8809 0.8913 0.4609 0.132 Uiso 1 1 d R . . . .
C27 C 1.0328(10) 0.8857(10) 0.4292(8) 0.126(5) Uani 1 1 d . U . . .
H27A H 1.0592 0.8349 0.4145 0.189 Uiso 1 1 calc GR . . . .
H27B H 1.0659 0.9159 0.4872 0.189 Uiso 1 1 calc GR . . . .
H27C H 1.0585 0.9301 0.3899 0.189 Uiso 1 1 calc GR . . . .
C28 C 0.4252(6) 0.5923(5) -0.1786(4) 0.0385(16) Uani 1 1 d . . . . .
C29 C 0.3137(6) 0.6125(4) -0.1715(4) 0.0336(15) Uani 1 1 d . . . . .
C30 C 0.2229(6) 0.5823(5) -0.2401(4) 0.0432(18) Uani 1 1 d . . . . .
H30 H 0.2291 0.5447 -0.2914 0.052 Uiso 1 1 d R . . . .
C31 C 0.1237(6) 0.6052(5) -0.2344(4) 0.0478(19) Uani 1 1 d . . . . .
H31 H 0.0619 0.5858 -0.2823 0.057 Uiso 1 1 d R . . . .
C32 C 0.1127(6) 0.6579(5) -0.1593(4) 0.0376(16) Uani 1 1 d . . . . .
C33 C 0.2028(6) 0.6867(5) -0.0903(4) 0.0394(17) Uani 1 1 d . . . . .
H33 H 0.1953 0.7227 -0.0384 0.047 Uiso 1 1 d R . . . .
C34 C 0.3025(6) 0.6647(5) -0.0963(4) 0.0392(17) Uani 1 1 d . . . . .
H34 H 0.3643 0.6848 -0.0483 0.047 Uiso 1 1 d R . . . .
C35 C 0.0015(6) 0.6757(5) -0.1560(5) 0.0428(17) Uani 1 1 d . . . . .
C36 C 0.9622(6) 0.6535(5) 0.1544(5) 0.0422(17) Uani 1 1 d . . . . .
C37 C 1.0760(6) 0.6407(5) 0.1430(4) 0.0356(15) Uani 1 1 d . . . . .
C38 C 1.0693(6) 0.5558(5) 0.0999(4) 0.0400(17) Uani 1 1 d . . . . .
H38 H 0.9926 0.5083 0.0789 0.048 Uiso 1 1 d R . . . .
C39 C 1.1711(6) 0.5387(5) 0.0872(4) 0.0389(16) Uani 1 1 d . . . . .
H39 H 1.1665 0.4792 0.0580 0.047 Uiso 1 1 d R . . . .
C40 C 1.2814(6) 0.6088(5) 0.1170(4) 0.0334(15) Uani 1 1 d . . . . .
C41 C 1.2882(6) 0.6947(5) 0.1588(5) 0.0417(17) Uani 1 1 d . . . . .
H41 H 1.3648 0.7427 0.1787 0.050 Uiso 1 1 d R . . . .
C42 C 1.1858(6) 0.7110(5) 0.1733(4) 0.0433(18) Uani 1 1 d . . . . .
H42 H 1.1901 0.7702 0.2031 0.052 Uiso 1 1 d R . . . .
C43 C 1.3925(6) 0.5898(5) 0.1022(4) 0.0350(15) Uani 1 1 d . . . . .
C44 C 0.3741(6) 0.5704(4) 0.4057(4) 0.0336(15) Uani 1 1 d . . . . .
C45 C 0.2633(5) 0.5884(4) 0.4205(4) 0.0319(14) Uani 1 1 d . . . . .
C46 C 0.1798(6) 0.5794(5) 0.3522(4) 0.0423(17) Uani 1 1 d . . . . .
H46 H 0.1935 0.5632 0.2940 0.051 Uiso 1 1 d R . . . .
C47 C 0.0759(6) 0.5929(5) 0.3676(4) 0.0441(18) Uani 1 1 d . . . . .
H47 H 0.0177 0.5870 0.3202 0.053 Uiso 1 1 d R . . . .
C48 C 0.0552(6) 0.6153(5) 0.4513(4) 0.0350(15) Uani 1 1 d . . . . .
C49 C 0.1397(6) 0.6265(6) 0.5199(4) 0.0476(19) Uani 1 1 d . . . . .
H49 H 0.1256 0.6428 0.5780 0.057 Uiso 1 1 d R . . . .
C50 C 0.2430(6) 0.6130(5) 0.5048(4) 0.0460(19) Uani 1 1 d . . . . .
H50 H 0.3020 0.6209 0.5522 0.055 Uiso 1 1 d R . . . .
C51 C -0.0618(6) 0.6229(5) 0.4641(4) 0.0401(16) Uani 1 1 d . . . . .
O2AA O 0.4160(8) 1.3636(6) 0.3330(5) 0.042(2) Uani 0.6 1 d . . P A 1
O0AA O 0.2202(9) 1.2380(7) 0.3071(5) 0.060(2) Uani 0.6 1 d D U P A 1
O3AA O 0.3427(12) 1.3101(10) 0.3002(8) 0.042(3) Uani 0.4 1 d . . P A 2
C16B C 0.114(2) 1.1398(19) 0.2830(19) 0.085(5) Uani 0.4 1 d D U P A 2
H16A H 0.1424 1.0887 0.2718 0.102 Uiso 0.4 1 calc R . P A 2
H16B H 0.1286 1.1741 0.2343 0.102 Uiso 0.4 1 calc R . P A 2
C1AB C -0.016(2) 1.099(2) 0.2866(18) 0.087(3) Uani 0.4 1 d D U P A 2
H1AA H -0.0335 1.0516 0.3233 0.131 Uiso 0.4 1 calc GR . P A 2
H1AB H -0.0564 1.0720 0.2294 0.131 Uiso 0.4 1 calc GR . P A 2
H1AC H -0.0425 1.1476 0.3094 0.131 Uiso 0.4 1 calc GR . P A 2
O1AA O 0.1845(16) 1.2016(15) 0.3595(15) 0.109(5) Uani 0.4 1 d D U P A 2
C2AA C 1.0606(10) 0.9165(11) 0.1164(7) 0.147(5) Uani 1 1 d . U . . .
H2AA H 1.0897 0.8794 0.0775 0.220 Uiso 1 1 calc GR . . . .
H2AB H 1.0766 0.9068 0.1746 0.220 Uiso 1 1 calc GR . . . .
H2AC H 1.0997 0.9816 0.1118 0.220 Uiso 1 1 calc GR . . . .
C1AA C 0.9529(9) 0.8930(8) 0.0974(6) 0.094(2) Uani 1 1 d . U . . .
H1AD H 0.9302 0.9358 0.1359 0.113 Uiso 1 1 calc R . . . .
H1AE H 0.9176 0.8320 0.1154 0.113 Uiso 1 1 calc R . . . .
C16A C 0.1281(16) 1.1672(14) 0.3346(13) 0.080(4) Uani 0.6 1 d D U P A 1
H16C H 0.1215 1.1844 0.3950 0.096 Uiso 0.6 1 calc R . P A 1
H16D H 0.1427 1.1093 0.3283 0.096 Uiso 0.6 1 calc R . P A 1
C0AA C 0.0173(17) 1.1553(14) 0.2796(13) 0.100(5) Uani 0.6 1 d D U P A 1
H0AA H 0.0199 1.2154 0.2676 0.151 Uiso 0.6 1 calc GR . P A 1
H0AB H -0.0501 1.1274 0.3093 0.151 Uiso 0.6 1 calc GR . P A 1
H0AC H 0.0106 1.1154 0.2262 0.151 Uiso 0.6 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.511(4) . ?
Pb1 O10 2.756(5) . ?
Pb1 O11 2.407(5) . ?
Pb1 O17 2.718(5) 2_765 ?
Pb1 O2AA 2.464(8) 2_675 ?
Pb1 O3AA 2.228(11) 2_675 ?
Pb2 O2 2.268(5) . ?
Pb2 O7 2.377(4) . ?
Pb2 O14 2.717(5) . ?
Pb2 O16 2.364(5) 1_455 ?
Pb3 O6 2.516(4) 2_676 ?
Pb3 O8 2.312(5) . ?
Pb3 O18 2.728(5) . ?
Pb3 O19 2.393(5) . ?
P1 O1 1.511(5) . ?
P1 O2 1.486(5) . ?
P1 O3 1.589(5) . ?
P1 C1 1.784(7) . ?
P2 O6 1.495(4) . ?
P2 C14 1.783(7) . ?
P2 O2AA 1.644(8) . ?
P2 O0AA 1.520(9) . ?
P2 O3AA 1.387(11) . ?
P2 O1AA 1.669(16) . ?
P3 O7 1.521(4) . ?
P3 O8 1.495(5) . ?
P3 O9 1.584(5) . ?
P3 C19 1.781(7) . ?
O3 C1AA 1.369(10) . ?
O6 Pb3 2.516(4) 2_676 ?
O9 C26 1.334(10) . ?
O10 C28 1.252(8) . ?
O11 C28 1.246(8) . ?
O12 C35 1.214(8) . ?
O13 H13 0.8500 . ?
O13 C35 1.317(8) . ?
O14 C36 1.202(8) . ?
O15 H15 0.8501 . ?
O15 C36 1.310(8) . ?
O16 Pb2 2.364(5) 1_655 ?
O16 C43 1.268(8) . ?
O17 Pb1 2.718(5) 2_765 ?
O17 C43 1.226(8) . ?
O18 C44 1.261(7) . ?
O19 C44 1.275(8) . ?
O20 C51 1.216(8) . ?
O21 H21 0.8501 . ?
O21 C51 1.325(8) . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9597 . ?
C1 C2 1.505(9) . ?
C2 C3 1.390(10) . ?
C2 C7 1.385(9) . ?
C3 H3 0.9600 . ?
C3 C4 1.377(10) . ?
C4 H4 0.9599 . ?
C4 C5 1.387(9) . ?
C5 C6 1.384(9) . ?
C5 C8 1.493(9) . ?
C6 H6 0.9600 . ?
C6 C7 1.391(10) . ?
C7 H7 0.9600 . ?
C8 C9 1.388(9) . ?
C8 C13 1.386(9) . ?
C9 H9 0.9598 . ?
C9 C10 1.397(10) . ?
C10 H10 0.9600 . ?
C10 C11 1.374(9) . ?
C11 C12 1.390(9) . ?
C11 C14 1.515(8) . ?
C12 H12 0.9604 . ?
C12 C13 1.389(9) . ?
C13 H13A 0.9599 . ?
C14 H14A 0.9603 . ?
C14 H14B 0.9602 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9600 . ?
C19 C20 1.502(9) . ?
C20 C21 1.380(10) . ?
C20 C25 1.381(10) . ?
C21 H21A 0.9600 . ?
C21 C22 1.379(10) . ?
C22 H22 0.9604 . ?
C22 C23 1.379(10) . ?
C23 C23 1.470(12) 2_676 ?
C23 C24 1.382(9) . ?
C24 H24 0.9601 . ?
C24 C25 1.400(9) . ?
C25 H25 0.9597 . ?
C26 H26A 0.9597 . ?
C26 H26B 0.9599 . ?
C26 C27 1.445(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.504(9) . ?
C29 C30 1.389(9) . ?
C29 C34 1.394(9) . ?
C30 H30 0.9598 . ?
C30 C31 1.379(10) . ?
C31 H31 0.9602 . ?
C31 C32 1.394(9) . ?
C32 C33 1.390(9) . ?
C32 C35 1.475(10) . ?
C33 H33 0.9605 . ?
C33 C34 1.377(9) . ?
C34 H34 0.9597 . ?
C36 C37 1.485(9) . ?
C37 C38 1.378(9) . ?
C37 C42 1.389(9) . ?
C38 H38 0.9600 . ?
C38 C39 1.377(9) . ?
C39 H39 0.9597 . ?
C39 C40 1.391(9) . ?
C40 C41 1.384(9) . ?
C40 C43 1.508(9) . ?
C41 H41 0.9598 . ?
C41 C42 1.383(9) . ?
C42 H42 0.9604 . ?
C44 C45 1.496(9) . ?
C45 C46 1.380(9) . ?
C45 C50 1.397(9) . ?
C46 H46 0.9599 . ?
C46 C47 1.383(9) . ?
C47 H47 0.9600 . ?
C47 C48 1.383(9) . ?
C48 C49 1.382(9) . ?
C48 C51 1.491(9) . ?
C49 H49 0.9602 . ?
C49 C50 1.375(9) . ?
C50 H50 0.9594 . ?
O2AA Pb1 2.463(8) 2_675 ?
O0AA C16A 1.390(19) . ?
O3AA Pb1 2.228(11) 2_675 ?
C16B H16A 0.9700 . ?
C16B H16B 0.9700 . ?
C16B C1AB 1.49(2) . ?
C16B O1AA 1.44(3) . ?
C1AB H1AA 0.9600 . ?
C1AB H1AB 0.9600 . ?
C1AB H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C2AA C1AA 1.227(14) . ?
C1AA H1AD 0.9700 . ?
C1AA H1AE 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C0AA 1.485(19) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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 Pb1 O10 127.30(14) . . ?
O1 Pb1 O17 95.06(16) . 2_765 ?
O11 Pb1 O1 77.80(15) . . ?
O11 Pb1 O10 49.50(15) . . ?
O11 Pb1 O17 78.63(17) . 2_765 ?
O11 Pb1 O2AA 84.5(2) . 2_675 ?
O17 Pb1 O10 77.02(16) 2_765 . ?
O2AA Pb1 O1 113.1(2) 2_675 . ?
O2AA Pb1 O10 67.2(2) 2_675 . ?
O2AA Pb1 O17 143.2(2) 2_675 2_765 ?
O3AA Pb1 O1 90.1(4) 2_675 . ?
O3AA Pb1 O10 87.6(4) 2_675 . ?
O3AA Pb1 O11 87.5(3) 2_675 . ?
O3AA Pb1 O17 163.8(4) 2_675 2_765 ?
O2 Pb2 O7 79.88(18) . . ?
O2 Pb2 O14 90.3(2) . . ?
O2 Pb2 O16 78.9(2) . 1_455 ?
O7 Pb2 O14 73.25(16) . . ?
O16 Pb2 O7 86.66(17) 1_455 . ?
O16 Pb2 O14 158.66(17) 1_455 . ?
O6 Pb3 O18 123.09(14) 2_676 . ?
O8 Pb3 O6 78.80(16) . 2_676 ?
O8 Pb3 O18 77.18(16) . . ?
O8 Pb3 O19 90.16(16) . . ?
O19 Pb3 O6 78.81(15) . 2_676 ?
O19 Pb3 O18 50.71(14) . . ?
O1 P1 O3 106.0(3) . . ?
O1 P1 C1 110.9(3) . . ?
O2 P1 O1 115.6(3) . . ?
O2 P1 O3 111.2(3) . . ?
O2 P1 C1 109.8(3) . . ?
O3 P1 C1 102.5(4) . . ?
O6 P2 C14 111.9(3) . . ?
O6 P2 O2AA 107.7(4) . . ?
O6 P2 O0AA 115.5(4) . . ?
O6 P2 O1AA 95.2(8) . . ?
O2AA P2 C14 105.1(4) . . ?
O0AA P2 C14 114.4(5) . . ?
O0AA P2 O2AA 100.7(5) . . ?
O3AA P2 O6 129.2(6) . . ?
O3AA P2 C14 113.4(6) . . ?
O3AA P2 O1AA 102.0(10) . . ?
O1AA P2 C14 95.6(10) . . ?
O7 P3 O9 105.2(3) . . ?
O7 P3 C19 110.0(3) . . ?
O8 P3 O7 115.2(3) . . ?
O8 P3 O9 112.8(3) . . ?
O8 P3 C19 110.4(3) . . ?
O9 P3 C19 102.4(3) . . ?
P1 O1 Pb1 134.8(3) . . ?
P1 O2 Pb2 145.5(3) . . ?
C1AA O3 P1 124.2(5) . . ?
P2 O6 Pb3 136.3(3) . 2_676 ?
P3 O7 Pb2 137.8(3) . . ?
P3 O8 Pb3 138.2(3) . . ?
C26 O9 P3 128.1(6) . . ?
C28 O10 Pb1 85.1(4) . . ?
C28 O11 Pb1 101.8(4) . . ?
C35 O13 H13 108.8 . . ?
C36 O14 Pb2 134.2(5) . . ?
C36 O15 H15 109.8 . . ?
C43 O16 Pb2 108.4(5) . 1_655 ?
C43 O17 Pb1 111.3(4) . 2_765 ?
C44 O18 Pb3 86.0(4) . . ?
C44 O19 Pb3 101.4(4) . . ?
C51 O21 H21 108.5 . . ?
P1 C1 H1A 108.7 . . ?
P1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 115.3(5) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.0 . . ?
C3 C2 C1 120.1(6) . . ?
C7 C2 C1 123.1(7) . . ?
C7 C2 C3 116.7(6) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 121.5(7) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C8 121.5(6) . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 C8 122.0(6) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 122.2(7) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 120.9(7) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C5 121.7(6) . . ?
C13 C8 C5 120.8(6) . . ?
C13 C8 C9 117.5(6) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 120.9(7) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 116.9(6) . . ?
C10 C11 C14 122.8(6) . . ?
C12 C11 C14 120.3(6) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 121.9(6) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 120.9(6) . . ?
C8 C13 H13A 119.2 . . ?
C12 C13 H13A 119.9 . . ?
P2 C14 H14A 108.7 . . ?
P2 C14 H14B 108.4 . . ?
C11 C14 P2 114.9(5) . . ?
C11 C14 H14A 108.4 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.7 . . ?
P3 C19 H19A 108.4 . . ?
P3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 P3 114.1(5) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.5 . . ?
C21 C20 C19 122.0(7) . . ?
C21 C20 C25 118.1(6) . . ?
C25 C20 C19 119.8(6) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 123.0(7) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C23 122.4(8) . 2_676 ?
C22 C23 C24 115.6(6) . . ?
C24 C23 C23 121.9(8) . 2_676 ?
C23 C24 H24 118.5 . . ?
C23 C24 C25 122.6(7) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C24 119.9(7) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 120.3 . . ?
O9 C26 H26A 108.0 . . ?
O9 C26 H26B 107.8 . . ?
O9 C26 C27 115.1(11) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 C29 120.3(6) . . ?
O11 C28 O10 122.0(7) . . ?
O11 C28 C29 117.7(6) . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 C34 119.4(6) . . ?
C34 C29 C28 119.7(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 120.4(6) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C35 117.4(6) . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 C35 123.3(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.2(6) . . ?
C33 C34 H34 120.1 . . ?
O12 C35 O13 122.6(7) . . ?
O12 C35 C32 123.4(7) . . ?
O13 C35 C32 114.0(6) . . ?
O14 C36 O15 123.4(7) . . ?
O14 C36 C37 122.3(7) . . ?
O15 C36 C37 114.3(6) . . ?
C38 C37 C36 117.3(6) . . ?
C38 C37 C42 120.4(6) . . ?
C42 C37 C36 122.2(6) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 119.3(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C43 119.0(6) . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 C43 120.9(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.0(7) . . ?
C41 C42 H42 120.8 . . ?
O16 C43 C40 115.7(6) . . ?
O17 C43 O16 123.7(7) . . ?
O17 C43 C40 120.5(6) . . ?
O18 C44 O19 121.6(6) . . ?
O18 C44 C45 119.6(6) . . ?
O19 C44 C45 118.7(6) . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 C50 119.4(6) . . ?
C50 C45 C44 119.6(6) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.0(6) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 120.3(6) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C51 117.8(6) . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 C51 122.3(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 119.9(6) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 120.5(6) . . ?
C49 C50 H50 120.1 . . ?
O20 C51 O21 123.0(6) . . ?
O20 C51 C48 123.0(6) . . ?
O21 C51 C48 114.0(6) . . ?
P2 O2AA Pb1 114.7(5) . 2_675 ?
C16A O0AA P2 109.9(10) . . ?
P2 O3AA Pb1 148.5(8) . 2_675 ?
H16A C16B H16B 107.4 . . ?
C1AB C16B H16A 108.4 . . ?
C1AB C16B H16B 108.4 . . ?
O1AA C16B H16A 108.4 . . ?
O1AA C16B H16B 108.4 . . ?
O1AA C16B C1AB 116(2) . . ?
C16B C1AB H1AA 109.5 . . ?
C16B C1AB H1AB 109.5 . . ?
C16B C1AB H1AC 109.5 . . ?
H1AA C1AB H1AB 109.5 . . ?
H1AA C1AB H1AC 109.5 . . ?
H1AB C1AB H1AC 109.5 . . ?
C16B O1AA P2 135.4(19) . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
O3 C1AA H1AD 105.3 . . ?
O3 C1AA H1AE 105.3 . . ?
C2AA C1AA O3 127.8(10) . . ?
C2AA C1AA H1AD 105.3 . . ?
C2AA C1AA H1AE 105.3 . . ?
H1AD C1AA H1AE 106.0 . . ?
O0AA C16A H16C 110.4 . . ?
O0AA C16A H16D 110.4 . . ?
O0AA C16A C0AA 106.9(15) . . ?
H16C C16A H16D 108.6 . . ?
C0AA C16A H16C 110.4 . . ?
C0AA C16A H16D 110.4 . . ?
C16A C0AA H0AA 109.5 . . ?
C16A C0AA H0AB 109.5 . . ?
C16A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
