 
data_mo_eo78_0m
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C19 H18 P,2 I3 Pb, 0.5(C2 H3 N)'
_chemical_formula_sum
 'C40 H39 I6 N P2 Pb2'
_chemical_formula_weight          1771.44
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb'  'Pb'  -3.3944  10.1111
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    24.560(2)
_cell_length_b                    13.0686(11)
_cell_length_c                    16.1499(14)
_cell_angle_alpha                 90
_cell_angle_beta                  110.037(2)
_cell_angle_gamma                 90
_cell_volume                      4869.8(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     170(2)
_cell_measurement_reflns_used     9935
_cell_measurement_theta_min       2.97
_cell_measurement_theta_max       33.14
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.416
_exptl_crystal_F_000              3192
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.530
_exptl_crystal_size_mid           0.500
_exptl_crystal_size_min           0.470
_exptl_absorpt_coefficient_mu     10.802
_shelx_estimated_absorpt_T_min    0.069
_shelx_estimated_absorpt_T_max    0.081
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.003
_exptl_absorpt_correction_T_max   0.006
_exptl_absorpt_process_details    'SADABS; Bruker, 2016'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       170(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             76614
_diffrn_reflns_av_unetI/netI      0.0331
_diffrn_reflns_av_R_equivalents   0.0564
_diffrn_reflns_limit_h_min        -37
_diffrn_reflns_limit_h_max        37
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.966
_diffrn_reflns_theta_max          33.260
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              9334
_reflns_number_gt                 7828
_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     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0231P)²+71.1445P] 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          9334
_refine_ls_number_parameters      254
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0522
_refine_ls_R_factor_gt            0.0371
_refine_ls_wR_factor_ref          0.0854
_refine_ls_wR_factor_gt           0.0783
_refine_ls_goodness_of_fit_ref    1.154
_refine_ls_restrained_S_all       1.154
_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
Pb1 Pb 0.500000 0.53548(2) 0.250000 0.01576(5) Uani 1 2 d S T P . .
Pb2 Pb 0.500000 0.500000 0.500000 0.01785(5) Uani 1 2 d S . P . .
I2 I 0.39235(2) 0.53708(2) 0.32026(2) 0.01776(6) Uani 1 1 d . . . . .
I3 I 0.55462(2) 0.35930(2) 0.38493(2) 0.01980(6) Uani 1 1 d . . . . .
I1 I 0.43867(18) 0.6803(4) 0.0669(4) 0.0254(4) Uani 0.79(3) 1 d . . P A 1
I1A I 0.4452(5) 0.6951(10) 0.0851(13) 0.0217(13) Uani 0.21(3) 1 d . . P A 2
P1 P 0.34436(5) 0.15119(9) 0.29203(8) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.4043(2) 0.2364(4) 0.3098(4) 0.0265(10) Uani 1 1 d . . . . .
H1A H 0.432277 0.205875 0.285970 0.040 Uiso 1 1 calc R U . . .
H1B H 0.422999 0.248468 0.373091 0.040 Uiso 1 1 calc R U . . .
H1C H 0.390389 0.301514 0.279902 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2105(2) 0.1726(5) 0.3829(3) 0.0271(10) Uani 1 1 d . . . . .
H35 H 0.181811 0.128419 0.390227 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2945(2) 0.3036(4) 0.3616(3) 0.0238(9) Uani 1 1 d . . . . .
H32 H 0.322933 0.348367 0.353956 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2532(2) 0.1340(4) 0.3535(3) 0.0237(9) Uani 1 1 d . . . . .
H36 H 0.254199 0.062938 0.341701 0.028 Uiso 1 1 calc R U . . .
C21 C 0.30586(19) 0.1355(3) 0.1759(3) 0.0181(8) Uani 1 1 d . . . . .
C31 C 0.29490(19) 0.1998(4) 0.3413(3) 0.0182(8) Uani 1 1 d . . . . .
C22 C 0.2457(2) 0.1412(4) 0.1435(4) 0.0255(10) Uani 1 1 d . . . . .
H22 H 0.225013 0.154100 0.182470 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3714(2) 0.0295(4) 0.3405(3) 0.0201(9) Uani 1 1 d . . . . .
C23 C 0.2161(3) 0.1280(5) 0.0540(4) 0.0316(12) Uani 1 1 d . . . . .
H23 H 0.174986 0.131542 0.031708 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2526(3) 0.3409(4) 0.3929(4) 0.0282(11) Uani 1 1 d . . . . .
H33 H 0.252952 0.411001 0.408510 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2462(3) 0.1097(5) -0.0028(4) 0.0342(12) Uani 1 1 d . . . . .
H24 H 0.225810 0.100702 -0.064011 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2100(2) 0.2763(5) 0.4015(4) 0.0291(11) Uani 1 1 d . . . . .
H34 H 0.180276 0.303265 0.420287 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4098(3) 0.0254(5) 0.4261(4) 0.0310(11) Uani 1 1 d . . . . .
H16 H 0.421783 0.086489 0.459288 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4147(3) -0.1572(5) 0.4155(5) 0.0373(14) Uani 1 1 d . . . . .
H14 H 0.430114 -0.221117 0.440702 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3764(4) -0.1526(5) 0.3317(5) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.364160 -0.213932 0.299114 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4309(3) -0.0688(5) 0.4632(4) 0.0380(14) Uani 1 1 d . . . . .
H15 H 0.456778 -0.071986 0.522293 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3360(2) 0.1176(5) 0.1186(4) 0.0323(12) Uani 1 1 d . . . . .
H26 H 0.377095 0.114487 0.140371 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3549(4) -0.0597(4) 0.2934(5) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.328733 -0.057435 0.234408 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3056(3) 0.1044(6) 0.0296(4) 0.0412(15) Uani 1 1 d . . . . .
H25 H 0.326202 0.091574 -0.009577 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4787(10) -0.1107(14) 0.2248(17) 0.081(8) Uani 0.5 1 d . . P B -1
H2A H 0.494633 -0.137021 0.180974 0.122 Uiso 0.5 1 calc R U P B -1
H2B H 0.436312 -0.109338 0.199314 0.122 Uiso 0.5 1 calc R U P B -1
H2C H 0.490664 -0.155221 0.276733 0.122 Uiso 0.5 1 calc R U P B -1
N1 N 0.5110(8) 0.0706(11) 0.2834(11) 0.068(5) Uani 0.5 1 d . . P B -1
C3 C 0.500000 -0.0090(8) 0.250000 0.047(2) Uani 1 2 d S T P . .
 
 
_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 I3 3.1379(4) . ?
Pb1 I3 3.1379(4) 2_655 ?
Pb1 I2 3.2147(4) 2_655 ?
Pb1 I2 3.2147(4) . ?
Pb1 I1A 3.287(12) 2_655 ?
Pb1 I1A 3.287(12) . ?
Pb1 I1 3.398(3) . ?
Pb1 I1 3.398(3) 2_655 ?
Pb2 I1 3.179(4) 6_566 ?
Pb2 I1 3.179(4) 2_655 ?
Pb2 I3 3.2159(3) 5_666 ?
Pb2 I3 3.2159(3) . ?
Pb2 I2 3.2237(4) 5_666 ?
Pb2 I2 3.2237(4) . ?
Pb2 I1A 3.387(16) 6_566 ?
Pb2 I1A 3.387(16) 2_655 ?
P1 C31 1.782(5) . ?
P1 C1 1.788(5) . ?
P1 C11 1.796(5) . ?
P1 C21 1.800(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C35 C36 1.384(8) . ?
C35 C34 1.390(9) . ?
C35 H35 0.9500 . ?
C32 C33 1.381(8) . ?
C32 C31 1.397(7) . ?
C32 H32 0.9500 . ?
C36 C31 1.403(7) . ?
C36 H36 0.9500 . ?
C21 C26 1.387(7) . ?
C21 C22 1.389(7) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9500 . ?
C11 C12 1.375(8) . ?
C11 C16 1.382(7) . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C33 C34 1.387(9) . ?
C33 H33 0.9500 . ?
C24 C25 1.374(10) . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
C16 C15 1.389(8) . ?
C16 H16 0.9500 . ?
C14 C13 1.359(10) . ?
C14 C15 1.369(10) . ?
C14 H14 0.9500 . ?
C13 C12 1.382(9) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C26 C25 1.385(9) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C2 C3 1.436(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C3 1.159(16) . ?
C3 C3 0.00(2) 2_655 ?
 
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
I3 Pb1 I3 85.594(14) . 2_655 ?
I3 Pb1 I2 92.422(9) . 2_655 ?
I3 Pb1 I2 88.123(9) 2_655 2_655 ?
I3 Pb1 I2 88.123(9) . . ?
I3 Pb1 I2 92.423(10) 2_655 . ?
I2 Pb1 I2 179.257(14) 2_655 . ?
I3 Pb1 I1A 86.8(3) . 2_655 ?
I3 Pb1 I1A 170.9(3) 2_655 2_655 ?
I2 Pb1 I1A 97.12(18) 2_655 2_655 ?
I2 Pb1 I1A 82.41(18) . 2_655 ?
I3 Pb1 I1A 170.9(3) . . ?
I3 Pb1 I1A 86.8(3) 2_655 . ?
I2 Pb1 I1A 82.41(18) 2_655 . ?
I2 Pb1 I1A 97.12(18) . . ?
I1A Pb1 I1A 101.2(7) 2_655 . ?
I3 Pb1 I1 165.87(11) . . ?
I3 Pb1 I1 81.25(12) 2_655 . ?
I2 Pb1 I1 82.07(4) 2_655 . ?
I2 Pb1 I1 97.51(4) . . ?
I3 Pb1 I1 81.25(12) . 2_655 ?
I3 Pb1 I1 165.87(11) 2_655 2_655 ?
I2 Pb1 I1 97.51(4) 2_655 2_655 ?
I2 Pb1 I1 82.07(4) . 2_655 ?
I1 Pb1 I1 112.3(2) . 2_655 ?
I1 Pb2 I1 180.00(12) 6_566 2_655 ?
I1 Pb2 I3 83.54(5) 6_566 5_666 ?
I1 Pb2 I3 96.46(5) 2_655 5_666 ?
I1 Pb2 I3 96.46(5) 6_566 . ?
I1 Pb2 I3 83.54(5) 2_655 . ?
I3 Pb2 I3 180.0 5_666 . ?
I1 Pb2 I2 85.44(11) 6_566 5_666 ?
I1 Pb2 I2 94.56(11) 2_655 5_666 ?
I3 Pb2 I2 86.641(9) 5_666 5_666 ?
I3 Pb2 I2 93.359(9) . 5_666 ?
I1 Pb2 I2 94.56(11) 6_566 . ?
I1 Pb2 I2 85.44(11) 2_655 . ?
I3 Pb2 I2 93.358(9) 5_666 . ?
I3 Pb2 I2 86.642(9) . . ?
I2 Pb2 I2 180.0 5_666 . ?
I1 Pb2 I1A 4.7(2) 6_566 6_566 ?
I1 Pb2 I1A 175.3(2) 2_655 6_566 ?
I3 Pb2 I1A 83.89(16) 5_666 6_566 ?
I3 Pb2 I1A 96.11(16) . 6_566 ?
I2 Pb2 I1A 80.7(3) 5_666 6_566 ?
I2 Pb2 I1A 99.3(3) . 6_566 ?
I1 Pb2 I1A 175.3(2) 6_566 2_655 ?
I1 Pb2 I1A 4.7(2) 2_655 2_655 ?
I3 Pb2 I1A 96.11(16) 5_666 2_655 ?
I3 Pb2 I1A 83.89(16) . 2_655 ?
I2 Pb2 I1A 99.3(3) 5_666 2_655 ?
I2 Pb2 I1A 80.7(3) . 2_655 ?
Pb1 I2 Pb2 78.279(9) . . ?
Pb1 I3 Pb2 79.516(10) . . ?
Pb2 I1 Pb1 76.25(5) 2_655 . ?
Pb1 I1A Pb2 75.0(2) . 2_655 ?
C31 P1 C1 110.9(2) . . ?
C31 P1 C11 109.1(2) . . ?
C1 P1 C11 108.7(2) . . ?
C31 P1 C21 108.1(2) . . ?
C1 P1 C21 110.3(3) . . ?
C11 P1 C21 109.7(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C26 C21 C22 119.9(5) . . ?
C26 C21 P1 120.3(4) . . ?
C22 C21 P1 119.8(4) . . ?
C32 C31 C36 119.9(5) . . ?
C32 C31 P1 120.8(4) . . ?
C36 C31 P1 119.1(4) . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C12 C11 C16 119.4(5) . . ?
C12 C11 P1 120.9(4) . . ?
C16 C11 P1 119.6(4) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C11 C16 C15 119.4(6) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C25 C26 C21 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C3 N1 0(10) 2_655 . ?
C3 C3 C2 0(10) 2_655 . ?
N1 C3 C2 165.1(15) . . ?
 
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
C34 C35 C36 C31 -1.1(8) . . . . ?
C31 P1 C21 C26 167.5(4) . . . . ?
C1 P1 C21 C26 46.2(5) . . . . ?
C11 P1 C21 C26 -73.5(5) . . . . ?
C31 P1 C21 C22 -12.5(5) . . . . ?
C1 P1 C21 C22 -133.9(4) . . . . ?
C11 P1 C21 C22 106.4(4) . . . . ?
C33 C32 C31 C36 -0.6(8) . . . . ?
C33 C32 C31 P1 174.6(4) . . . . ?
C35 C36 C31 C32 2.2(8) . . . . ?
C35 C36 C31 P1 -173.1(4) . . . . ?
C1 P1 C31 C32 20.3(5) . . . . ?
C11 P1 C31 C32 139.9(4) . . . . ?
C21 P1 C31 C32 -100.8(4) . . . . ?
C1 P1 C31 C36 -164.5(4) . . . . ?
C11 P1 C31 C36 -44.9(5) . . . . ?
C21 P1 C31 C36 74.4(4) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
P1 C21 C22 C23 -179.3(4) . . . . ?
C31 P1 C11 C12 109.0(6) . . . . ?
C1 P1 C11 C12 -130.0(6) . . . . ?
C21 P1 C11 C12 -9.3(6) . . . . ?
C31 P1 C11 C16 -71.7(5) . . . . ?
C1 P1 C11 C16 49.3(5) . . . . ?
C21 P1 C11 C16 170.0(4) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C31 C32 C33 C34 -2.0(8) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C32 C33 C34 C35 3.1(8) . . . . ?
C36 C35 C34 C33 -1.5(8) . . . . ?
C12 C11 C16 C15 -0.4(9) . . . . ?
P1 C11 C16 C15 -179.7(5) . . . . ?
C15 C14 C13 C12 1.9(13) . . . . ?
C13 C14 C15 C16 -1.8(11) . . . . ?
C11 C16 C15 C14 1.1(10) . . . . ?
C22 C21 C26 C25 -0.8(9) . . . . ?
P1 C21 C26 C25 179.2(5) . . . . ?
C16 C11 C12 C13 0.5(12) . . . . ?
P1 C11 C12 C13 179.7(7) . . . . ?
C14 C13 C12 C11 -1.2(15) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C21 C26 C25 C24 0.6(11) . . . . ?
 
_refine_diff_density_max    2.496
_refine_diff_density_min   -4.190
_refine_diff_density_rms    0.275
 
 
 
