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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180724_UO2OPCyPh2_a_
_database_code_depnum_ccdc_archive 'CCDC 1846710'
_audit_update_record             
;
2018-08-16 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C74 H90 Cl2 O15 P4 U'
_chemical_formula_moiety         'C74 H90 Cl2 O15 P4 U'
_chemical_formula_weight         1652.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_IT_number           70
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'
#------------------------------------------------------------------------------
_cell_length_a                   17.9384(8)
_cell_length_b                   21.0551(10)
_cell_length_c                   38.4913(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     14538.0(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29187
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.337
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6720.00
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.782

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30968
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       47
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4167
_reflns_number_gt                3748
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1131
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4167
_refine_ls_number_parameters     231
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0308P)²+347.0458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.37
_refine_diff_density_min         -2.96
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
U U -9.6767 9.6646
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
U1 U 0.875000 0.875000 0.375000 0.02440(12) Uani 1 4 d S T P . .
Cl1 Cl 0.625000 0.625000 0.23627(6) 0.0435(4) Uani 1 2 d S T P . .
P1 P 0.82903(7) 0.75180(6) 0.30703(3) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.86669(19) 0.79685(16) 0.33304(8) 0.0284(7) Uani 1 1 d . . . . .
O2 O 0.9734(3) 0.875000 0.375000 0.0289(10) Uani 1 2 d S T P . .
O3 O 0.5691(11) 0.6726(7) 0.2427(6) 0.144(8) Uani 0.5 1 d . . P . .
O4 O 0.625000 0.625000 0.2721(4) 0.217(10) Uani 1 2 d S T P . .
O5 O 0.6731(5) 0.6619(5) 0.2197(3) 0.167(5) Uani 1 1 d . . . . .
O6 O 0.4698(9) 0.9019(8) 0.3477(5) 0.048(4) Uani 0.25 1 d . . P . .
C1 C 0.7281(3) 0.7525(3) 0.30834(13) 0.0302(10) Uani 1 1 d . . . . .
H1 H 0.710624 0.720740 0.290802 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6990(3) 0.7298(3) 0.34406(14) 0.0379(13) Uani 1 1 d . . . . .
H2A H 0.719261 0.687135 0.349226 0.046 Uiso 1 1 calc R U . . .
H2B H 0.716383 0.759316 0.362393 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6131(3) 0.7273(4) 0.34416(17) 0.0490(16) Uani 1 1 d . . . . .
H3A H 0.595913 0.694557 0.327530 0.059 Uiso 1 1 calc R U . . .
H3B H 0.595279 0.715272 0.367595 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5806(3) 0.7912(4) 0.33416(19) 0.0559(18) Uani 1 1 d . . . . .
H4A H 0.594121 0.823039 0.352021 0.067 Uiso 1 1 calc R U . . .
H4B H 0.525559 0.788049 0.333497 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6088(3) 0.8134(3) 0.29892(18) 0.0452(15) Uani 1 1 d . . . . .
H5A H 0.587901 0.855898 0.293754 0.054 Uiso 1 1 calc R U . . .
H5B H 0.591283 0.783720 0.280738 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6942(3) 0.8169(3) 0.29792(15) 0.0355(12) Uani 1 1 d . . . . .
H6A H 0.711730 0.850281 0.314109 0.043 Uiso 1 1 calc R U . . .
H6B H 0.710828 0.828392 0.274216 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8583(3) 0.6716(3) 0.31551(13) 0.0300(11) Uani 1 1 d . . . . .
C8 C 0.9166(3) 0.6605(3) 0.33853(14) 0.0330(11) Uani 1 1 d . . . . .
H8 H 0.938763 0.695038 0.350625 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9425(3) 0.5990(3) 0.34387(17) 0.0455(15) Uani 1 1 d . . . . .
H9 H 0.982525 0.591334 0.359471 0.055 Uiso 1 1 calc R U . . .
C10 C 0.9092(4) 0.5488(3) 0.32609(19) 0.0512(17) Uani 1 1 d . . . . .
H10 H 0.926433 0.506672 0.329913 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8515(4) 0.5592(3) 0.30304(19) 0.0530(17) Uani 1 1 d . . . . .
H11 H 0.829687 0.524502 0.290956 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8254(4) 0.6205(3) 0.29757(16) 0.0442(13) Uani 1 1 d . . . . .
H12 H 0.785653 0.627911 0.281795 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8590(2) 0.7709(2) 0.26375(13) 0.0272(10) Uani 1 1 d . . . . .
C14 C 0.8222(3) 0.7463(3) 0.23487(13) 0.0346(11) Uani 1 1 d . . . . .
H14 H 0.778313 0.721530 0.237740 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8501(3) 0.7583(3) 0.20161(15) 0.0419(13) Uani 1 1 d . . . . .
H15 H 0.825516 0.741540 0.181792 0.050 Uiso 1 1 calc R U . . .
C16 C 0.9136(3) 0.7947(3) 0.19761(14) 0.0390(13) Uani 1 1 d . . . . .
H16 H 0.932450 0.802691 0.174961 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9501(3) 0.8196(3) 0.22618(15) 0.0369(12) Uani 1 1 d . . . . .
H17 H 0.993233 0.845182 0.223088 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9236(3) 0.8072(2) 0.25941(13) 0.0291(10) Uani 1 1 d . . . . .
H18 H 0.949222 0.823295 0.279112 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4156(7) 0.875000 0.375000 0.093(5) Uani 1 2 d S T P . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
U1 O2 1.764(5) . ?
U1 O2 1.764(5) 11_655 ?
U1 O1 2.310(3) . ?
U1 O1 2.310(3) 6_565 ?
U1 O1 2.310(3) 11_655 ?
U1 O1 2.310(3) 16_665 ?
Cl1 O5 1.325(7) 4_665 ?
Cl1 O5 1.325(7) . ?
Cl1 O4 1.380(14) . ?
Cl1 O3 1.439(14) . ?
Cl1 O3 1.439(14) 4_665 ?
P1 O1 1.536(3) . ?
P1 C13 1.796(5) . ?
P1 C7 1.799(5) . ?
P1 C1 1.812(5) . ?
O3 O4 1.82(2) . ?
O6 C19 1.54(2) . ?
C1 C6 1.541(8) . ?
C1 C2 1.546(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.542(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.390(7) . ?
C7 C12 1.408(8) . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(7) . ?
C13 C18 1.398(7) . ?
C14 C15 1.398(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C19 1.46(3) 11 ?

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
O2 U1 O2 180.0 . 11_655 ?
O2 U1 O1 93.70(9) . . ?
O2 U1 O1 86.30(9) 11_655 . ?
O2 U1 O1 93.70(9) . 6_565 ?
O2 U1 O1 86.30(9) 11_655 6_565 ?
O1 U1 O1 172.60(17) . 6_565 ?
O2 U1 O1 86.30(9) . 11_655 ?
O2 U1 O1 93.70(9) 11_655 11_655 ?
O1 U1 O1 89.18(18) . 11_655 ?
O1 U1 O1 91.29(17) 6_565 11_655 ?
O2 U1 O1 86.30(9) . 16_665 ?
O2 U1 O1 93.70(9) 11_655 16_665 ?
O1 U1 O1 91.29(17) . 16_665 ?
O1 U1 O1 89.19(18) 6_565 16_665 ?
O1 U1 O1 172.60(17) 11_655 16_665 ?
O5 Cl1 O5 122.4(9) 4_665 . ?
O5 Cl1 O4 118.8(4) 4_665 . ?
O5 Cl1 O4 118.8(4) . . ?
O5 Cl1 O3 92.2(10) 4_665 . ?
O5 Cl1 O3 97.3(9) . . ?
O4 Cl1 O3 80.1(9) . . ?
O5 Cl1 O3 97.3(9) 4_665 4_665 ?
O5 Cl1 O3 92.2(10) . 4_665 ?
O4 Cl1 O3 80.1(9) . 4_665 ?
O3 Cl1 O3 160.3(18) . 4_665 ?
O1 P1 C13 109.6(2) . . ?
O1 P1 C7 109.5(2) . . ?
C13 P1 C7 106.9(2) . . ?
O1 P1 C1 114.6(2) . . ?
C13 P1 C1 108.9(2) . . ?
C7 P1 C1 107.1(2) . . ?
P1 O1 U1 157.5(2) . . ?
Cl1 O3 O4 48.5(7) . . ?
Cl1 O4 O3 51.4(6) . 4_665 ?
Cl1 O4 O3 51.4(6) . . ?
O3 O4 O3 102.7(13) 4_665 . ?
C6 C1 C2 111.7(4) . . ?
C6 C1 P1 113.2(4) . . ?
C2 C1 P1 111.1(4) . . ?
C6 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C3 C2 C1 110.5(5) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 110.7(5) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 111.8(5) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 111.7(5) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C1 110.2(5) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 120.0(5) . . ?
C8 C7 P1 119.5(4) . . ?
C12 C7 P1 120.4(4) . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 119.6(6) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 C18 120.0(5) . . ?
C14 C13 P1 121.0(4) . . ?
C18 C13 P1 118.8(4) . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C19 C19 O6 129.2(7) 11 . ?
C19 C19 O6 129.2(7) 11 6_565 ?
O6 C19 O6 101.6(14) . 6_565 ?

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
C13 P1 O1 U1 116.5(6) . . . . ?
C7 P1 O1 U1 -126.6(6) . . . . ?
C1 P1 O1 U1 -6.3(7) . . . . ?
O5 Cl1 O3 O4 118.9(5) 4_665 . . . ?
O5 Cl1 O3 O4 -118.1(4) . . . . ?
O3 Cl1 O3 O4 0.002(8) 4_665 . . . ?
O5 Cl1 O4 O3 93.0(10) 4_665 . . 4_665 ?
O5 Cl1 O4 O3 -87.0(10) . . . 4_665 ?
O3 Cl1 O4 O3 179.999(3) . . . 4_665 ?
O5 Cl1 O4 O3 -87.0(10) 4_665 . . . ?
O5 Cl1 O4 O3 93.0(10) . . . . ?
O3 Cl1 O4 O3 180.001(5) 4_665 . . . ?
Cl1 O3 O4 O3 -0.001(6) . . . 4_665 ?
O1 P1 C1 C6 64.1(4) . . . . ?
C13 P1 C1 C6 -59.0(4) . . . . ?
C7 P1 C1 C6 -174.3(4) . . . . ?
O1 P1 C1 C2 -62.5(5) . . . . ?
C13 P1 C1 C2 174.3(4) . . . . ?
C7 P1 C1 C2 59.1(4) . . . . ?
C6 C1 C2 C3 55.5(6) . . . . ?
P1 C1 C2 C3 -177.0(4) . . . . ?
C1 C2 C3 C4 -55.8(7) . . . . ?
C2 C3 C4 C5 56.8(7) . . . . ?
C3 C4 C5 C6 -56.8(7) . . . . ?
C4 C5 C6 C1 55.1(7) . . . . ?
C2 C1 C6 C5 -54.9(6) . . . . ?
P1 C1 C6 C5 178.8(4) . . . . ?
O1 P1 C7 C8 -10.4(5) . . . . ?
C13 P1 C7 C8 108.2(4) . . . . ?
C1 P1 C7 C8 -135.2(4) . . . . ?
O1 P1 C7 C12 173.2(4) . . . . ?
C13 P1 C7 C12 -68.2(5) . . . . ?
C1 P1 C7 C12 48.3(5) . . . . ?
C12 C7 C8 C9 0.0(8) . . . . ?
P1 C7 C8 C9 -176.5(4) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C7 0.2(10) . . . . ?
C8 C7 C12 C11 0.1(8) . . . . ?
P1 C7 C12 C11 176.5(5) . . . . ?
O1 P1 C13 C14 -166.7(4) . . . . ?
C7 P1 C13 C14 74.8(5) . . . . ?
C1 P1 C13 C14 -40.6(5) . . . . ?
O1 P1 C13 C18 18.0(5) . . . . ?
C7 P1 C13 C18 -100.5(4) . . . . ?
C1 P1 C13 C18 144.1(4) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
P1 C13 C14 C15 -175.4(4) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C16 C17 C18 C13 -1.6(8) . . . . ?
C14 C13 C18 C17 1.1(8) . . . . ?
P1 C13 C18 C17 176.5(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


