
data_CB2302

_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C48 H28 Cl O3 P, 2(C4 H8 O)'
_chemical_formula_sum
 'C56 H44 Cl O5 P'
_chemical_formula_weight          863.33

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       monoclinic
_space_group_IT_number            13
_space_group_name_H-M_alt         'P 2/c'
_space_group_name_Hall            '-P 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, -y, -z'
 'x, -y, z-1/2'

_cell_length_a                    10.9790(4)
_cell_length_b                    10.3776(4)
_cell_length_c                    18.9504(7)
_cell_angle_alpha                 90
_cell_angle_beta                  97.287(3)
_cell_angle_gamma                 90
_cell_volume                      2141.68(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     5261
_cell_measurement_theta_min       4.0290
_cell_measurement_theta_max       73.2670

_exptl_crystal_description        'tabular needles'
_exptl_crystal_colour             Colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.339
_exptl_crystal_F_000              904
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.247
_exptl_crystal_size_mid           0.174
_exptl_crystal_size_min           0.082
_exptl_absorpt_coefficient_mu     1.560
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.748
_exptl_absorpt_correction_T_max   0.912
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  10.4115
_diffrn_reflns_number             19375
_diffrn_reflns_av_unetI/netI      0.0306
_diffrn_reflns_av_R_equivalents   0.0372
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          4.059
_diffrn_reflns_theta_max          73.756
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.984
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.984
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.984
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              4268
_reflns_number_gt                 3257
_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        'CrysAlisPro, Rigaku OD'
_computing_cell_refinement        'CrysAlisPro, Rigaku OD'
_computing_data_reduction         'CrysAlisPro, Rigaku OD'
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0573P)²+0.6379P] 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          4268
_refine_ls_number_parameters      381
_refine_ls_number_restraints      459
_refine_ls_R_factor_all           0.0684
_refine_ls_R_factor_gt            0.0522
_refine_ls_wR_factor_ref          0.1468
_refine_ls_wR_factor_gt           0.1318
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.025
_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 0.03863(10) 0.79458(10) 0.76688(7) 0.0604(3) Uani 0.5 1 d . . P A -1
Cl1 Cl -0.10436(19) 0.90917(17) 0.75132(12) 0.1026(6) Uani 0.5 1 d . . P A -1
O1 O 0.0166(5) 0.7088(7) 0.6962(3) 0.0538(12) Uani 0.5 1 d . . P A -1
O2 O 0.0164(5) 0.7012(7) 0.8278(3) 0.0525(12) Uani 0.5 1 d . . P A -1
O3 O 0.1627(3) 0.8591(3) 0.7845(2) 0.0669(9) Uani 0.5 1 d . . P A -1
C1 C 0.07990(18) 0.59797(18) 0.68906(12) 0.0546(5) Uani 1 1 d . . . . .
C2 C 0.18060(18) 0.60569(19) 0.64923(11) 0.0521(4) Uani 1 1 d . . . . .
C3 C 0.25849(17) 0.50170(19) 0.65315(11) 0.0523(4) Uani 1 1 d . . . . .
H3 H 0.325152 0.502043 0.625718 0.063 Uiso 1 1 calc R U . . .
C4 C 0.24243(16) 0.39419(18) 0.69679(10) 0.0499(4) Uani 1 1 d . . . . .
C5 C 0.32640(19) 0.2899(2) 0.70128(12) 0.0614(5) Uani 1 1 d . . . . .
H5 H 0.392107 0.290523 0.673130 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3138(2) 0.1892(2) 0.74542(15) 0.0726(7) Uani 1 1 d . . . . .
H6 H 0.369383 0.118858 0.747146 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2186(2) 0.1886(2) 0.78867(14) 0.0702(6) Uani 1 1 d . . . . .
H7 H 0.212222 0.119201 0.820689 0.084 Uiso 1 1 calc R U . . .
C8 C 0.13510(18) 0.28711(19) 0.78499(12) 0.0555(5) Uani 1 1 d . . . . .
H8 H 0.071756 0.285653 0.814787 0.067 Uiso 1 1 calc R U . . .
C9 C 0.14195(16) 0.39078(17) 0.73750(10) 0.0471(4) Uani 1 1 d . . . . .
C10 C 0.05544(16) 0.49543(17) 0.73085(11) 0.0485(4) Uani 1 1 d . . . . .
C11 C 0.20567(19) 0.72276(19) 0.60726(12) 0.0552(5) Uani 1 1 d . . . . .
C12 C 0.1290(2) 0.7630(2) 0.54562(13) 0.0504(6) Uani 0.874(2) 1 d D U P B 1
C13 C 0.0233(2) 0.6911(2) 0.51922(14) 0.0584(6) Uani 0.874(2) 1 d D U P B 1
H13A H 0.004248 0.614961 0.543411 0.070 Uiso 0.874(2) 1 calc R U P B 1
C14 C -0.0525(2) 0.7290(3) 0.45920(14) 0.0647(6) Uani 0.874(2) 1 d D U P B 1
H14A H -0.122585 0.678842 0.442404 0.078 Uiso 0.874(2) 1 calc R U P B 1
C15 C -0.0271(4) 0.8392(4) 0.4236(2) 0.0672(8) Uani 0.874(2) 1 d D U P B 1
H15A H -0.080342 0.865448 0.382734 0.081 Uiso 0.874(2) 1 calc R U P B 1
C16 C 0.0761(2) 0.9123(2) 0.44708(13) 0.0593(6) Uani 0.874(2) 1 d D U P B 1
H16A H 0.092883 0.988046 0.421830 0.071 Uiso 0.874(2) 1 calc R U P B 1
C17 C 0.1556(2) 0.8760(2) 0.50742(12) 0.0502(5) Uani 0.874(2) 1 d D U P B 1
C18 C 0.2655(2) 0.9501(2) 0.53339(14) 0.0539(6) Uani 0.874(2) 1 d D U P B 1
C19 C 0.2984(3) 1.0659(2) 0.50119(15) 0.0650(6) Uani 0.874(2) 1 d D U P B 1
H19A H 0.246956 1.098344 0.461026 0.078 Uiso 0.874(2) 1 calc R U P B 1
C20 C 0.4026(3) 1.1322(3) 0.52657(18) 0.0747(8) Uani 0.874(2) 1 d D U P B 1
H20A H 0.422311 1.209772 0.503962 0.090 Uiso 0.874(2) 1 calc R U P B 1
C21 C 0.4801(3) 1.0867(3) 0.58533(18) 0.0739(8) Uani 0.874(2) 1 d D U P B 1
H21A H 0.552787 1.132475 0.602450 0.089 Uiso 0.874(2) 1 calc R U P B 1
C22 C 0.4505(3) 0.9765(3) 0.6179(2) 0.0637(8) Uani 0.874(2) 1 d D U P B 1
H22A H 0.503279 0.945869 0.657981 0.076 Uiso 0.874(2) 1 calc R U P B 1
C23 C 0.3433(2) 0.9063(2) 0.59345(14) 0.0554(6) Uani 0.874(2) 1 d D U P B 1
C24 C 0.3120(3) 0.7927(3) 0.62968(19) 0.0551(7) Uani 0.874(2) 1 d D U P B 1
H24A H 0.365047 0.764052 0.670156 0.066 Uiso 0.874(2) 1 calc R U P B 1
C12' C 0.281(2) 0.793(2) 0.6116(12) 0.052(5) Uiso 0.126(2) 1 d D U P B 2
C13' C 0.3738(15) 0.7850(16) 0.6714(9) 0.062(4) Uiso 0.126(2) 1 d D U P B 2
H13B H 0.366477 0.721311 0.706646 0.074 Uiso 0.126(2) 1 calc R U P B 2
C14' C 0.4737(15) 0.8666(16) 0.6799(9) 0.065(4) Uiso 0.126(2) 1 d D U P B 2
H14B H 0.536692 0.855814 0.718668 0.078 Uiso 0.126(2) 1 calc R U P B 2
C15' C 0.481(2) 0.962(3) 0.6323(16) 0.065(5) Uiso 0.126(2) 1 d D U P B 2
H15B H 0.550722 1.015904 0.636965 0.078 Uiso 0.126(2) 1 calc R U P B 2
C16' C 0.3871(16) 0.9827(18) 0.5760(10) 0.070(3) Uiso 0.126(2) 1 d D U P B 2
H16B H 0.391760 1.055146 0.545807 0.084 Uiso 0.126(2) 1 calc R U P B 2
C17' C 0.2882(15) 0.8998(17) 0.5636(9) 0.054(3) Uiso 0.126(2) 1 d D U P B 2
C18' C 0.1940(16) 0.9151(17) 0.5053(9) 0.052(3) Uiso 0.126(2) 1 d D U P B 2
C19' C 0.1917(16) 1.0194(17) 0.4560(9) 0.070(4) Uiso 0.126(2) 1 d D U P B 2
H19B H 0.258555 1.078297 0.460616 0.085 Uiso 0.126(2) 1 calc R U P B 2
C20' C 0.0982(17) 1.038(2) 0.4029(11) 0.083(5) Uiso 0.126(2) 1 d D U P B 2
H20B H 0.097738 1.112613 0.373733 0.099 Uiso 0.126(2) 1 calc R U P B 2
C21' C 0.0060(16) 0.9519(18) 0.3912(10) 0.074(4) Uiso 0.126(2) 1 d D U P B 2
H21B H -0.057381 0.963280 0.352713 0.088 Uiso 0.126(2) 1 calc R U P B 2
C22' C 0.005(2) 0.850(3) 0.4345(14) 0.059(5) Uiso 0.126(2) 1 d D U P B 2
H22B H -0.059936 0.789160 0.424894 0.071 Uiso 0.126(2) 1 calc R U P B 2
C23' C 0.0937(16) 0.8283(17) 0.4931(8) 0.064(3) Uiso 0.126(2) 1 d D U P B 2
C24' C 0.088(2) 0.7264(19) 0.5420(10) 0.056(4) Uiso 0.126(2) 1 d D U P B 2
H24B H 0.023112 0.665243 0.538125 0.067 Uiso 0.126(2) 1 calc R U P B 2
O30 O 0.5491(3) 0.4431(3) 0.59538(17) 0.1061(12) Uani 0.818(7) 1 d D U P C 1
C31 C 0.6410(4) 0.4071(4) 0.5511(2) 0.0910(12) Uani 0.818(7) 1 d D U P C 1
H31A H 0.602690 0.388364 0.502064 0.109 Uiso 0.818(7) 1 calc R U P C 1
H31B H 0.686388 0.329788 0.570418 0.109 Uiso 0.818(7) 1 calc R U P C 1
C32 C 0.7235(6) 0.5177(5) 0.5518(5) 0.128(2) Uani 0.818(7) 1 d D U P C 1
H32A H 0.809773 0.488667 0.554098 0.154 Uiso 0.818(7) 1 calc R U P C 1
H32B H 0.702941 0.570194 0.508260 0.154 Uiso 0.818(7) 1 calc R U P C 1
C33 C 0.7060(6) 0.5926(5) 0.6149(4) 0.140(3) Uani 0.818(7) 1 d D U P C 1
H33A H 0.775377 0.579160 0.652952 0.168 Uiso 0.818(7) 1 calc R U P C 1
H33B H 0.699757 0.685648 0.603501 0.168 Uiso 0.818(7) 1 calc R U P C 1
C34 C 0.5926(5) 0.5457(6) 0.6370(3) 0.1250(19) Uani 0.818(7) 1 d D U P C 1
H34A H 0.607036 0.518620 0.687443 0.150 Uiso 0.818(7) 1 calc R U P C 1
H34B H 0.530726 0.615608 0.632695 0.150 Uiso 0.818(7) 1 calc R U P C 1
O30' O 0.7303(19) 0.616(2) 0.5810(15) 0.177(8) Uiso 0.182(7) 1 d D U P C 2
C31' C 0.645(2) 0.639(2) 0.6305(15) 0.149(9) Uiso 0.182(7) 1 d D U P C 2
H31C H 0.618136 0.730454 0.629144 0.179 Uiso 0.182(7) 1 calc R U P C 2
H31D H 0.680253 0.616769 0.679640 0.179 Uiso 0.182(7) 1 calc R U P C 2
C32' C 0.5439(12) 0.5532(14) 0.6043(8) 0.065(4) Uiso 0.182(7) 1 d D U P C 2
H32C H 0.493558 0.590069 0.562077 0.078 Uiso 0.182(7) 1 calc R U P C 2
H32D H 0.490606 0.535829 0.641597 0.078 Uiso 0.182(7) 1 calc R U P C 2
C33' C 0.608(2) 0.4352(16) 0.5857(16) 0.110(6) Uiso 0.182(7) 1 d D U P C 2
H33C H 0.625156 0.377926 0.627492 0.132 Uiso 0.182(7) 1 calc R U P C 2
H33D H 0.557607 0.387514 0.547040 0.132 Uiso 0.182(7) 1 calc R U P C 2
C34' C 0.721(3) 0.483(3) 0.562(2) 0.146(9) Uiso 0.182(7) 1 d D U P C 2
H34C H 0.792572 0.434460 0.586111 0.175 Uiso 0.182(7) 1 calc R U P C 2
H34D H 0.718615 0.472093 0.510184 0.175 Uiso 0.182(7) 1 calc R U P 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
P1 O3 1.516(4) . ?
P1 O2 1.550(7) . ?
P1 O1 1.601(7) . ?
P1 Cl1 1.9617(18) . ?
O1 C1 1.359(7) . ?
O2 C1 1.510(7) 2_556 ?
C1 C10 1.373(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.373(3) . ?
C2 C11 1.497(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.417(3) . ?
C4 C9 1.424(2) . ?
C5 C6 1.356(3) . ?
C6 C7 1.407(3) . ?
C7 C8 1.369(3) . ?
C8 C9 1.411(3) . ?
C9 C10 1.438(2) . ?
C10 C10 1.494(3) 2_556 ?
C11 C12' 1.10(2) . ?
C11 C24 1.395(4) . ?
C11 C12 1.413(3) . ?
C11 C24' 1.67(2) . ?
C12 C13 1.416(3) . ?
C12 C17 1.427(3) . ?
C13 C14 1.379(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.400(4) . ?
C17 C18 1.463(4) . ?
C18 C23 1.409(4) . ?
C18 C19 1.415(3) . ?
C19 C20 1.369(4) . ?
C20 C21 1.395(5) . ?
C21 C22 1.358(4) . ?
C22 C23 1.411(4) . ?
C23 C24 1.427(3) . ?
C12' C13' 1.429(15) . ?
C12' C17' 1.442(17) . ?
C13' C14' 1.379(16) . ?
C14' C15' 1.345(18) . ?
C15' C16' 1.400(17) . ?
C16' C17' 1.381(16) . ?
C17' C18' 1.423(15) . ?
C18' C23' 1.419(15) . ?
C18' C19' 1.429(15) . ?
C19' C20' 1.357(16) . ?
C20' C21' 1.348(17) . ?
C21' C22' 1.339(18) . ?
C22' C23' 1.401(17) . ?
C23' C24' 1.413(16) . ?
O30 C34 1.374(6) . ?
O30 C31 1.441(5) . ?
C31 C32 1.460(6) . ?
C32 C33 1.460(8) . ?
C33 C34 1.447(7) . ?
O30' C34' 1.424(15) . ?
O30' C31' 1.429(15) . ?
C31' C32' 1.461(14) . ?
C32' C33' 1.474(13) . ?
C33' C34' 1.461(14) . ?

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
O3 P1 O2 109.5(3) . . ?
O3 P1 O1 117.7(3) . . ?
O2 P1 O1 104.70(17) . . ?
O3 P1 Cl1 116.41(18) . . ?
O2 P1 Cl1 107.0(3) . . ?
O1 P1 Cl1 100.3(2) . . ?
C1 O1 P1 122.0(3) . . ?
C1 O2 P1 117.3(3) 2_556 . ?
O1 C1 C10 117.3(4) . . ?
O1 C1 C2 116.6(4) . . ?
C10 C1 C2 125.00(17) . . ?
C3 C2 C1 116.69(17) . . ?
C3 C2 C11 120.77(17) . . ?
C1 C2 C11 122.49(17) . . ?
C2 C3 C4 121.95(17) . . ?
C3 C4 C5 120.63(17) . . ?
C3 C4 C9 119.95(17) . . ?
C5 C4 C9 119.41(18) . . ?
C6 C5 C4 120.56(19) . . ?
C5 C6 C7 120.3(2) . . ?
C8 C7 C6 120.6(2) . . ?
C7 C8 C9 120.83(18) . . ?
C8 C9 C4 118.17(17) . . ?
C8 C9 C10 122.95(16) . . ?
C4 C9 C10 118.82(16) . . ?
C1 C10 C9 117.42(16) . . ?
C1 C10 C10 120.74(13) . 2_556 ?
C9 C10 C10 121.82(14) . 2_556 ?
C24 C11 C12 119.1(2) . . ?
C12' C11 C2 133.4(9) . . ?
C24 C11 C2 117.7(2) . . ?
C12 C11 C2 123.3(2) . . ?
C12' C11 C24' 123.0(11) . . ?
C2 C11 C24' 103.6(7) . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 C17 121.5(2) . . ?
C13 C12 C17 117.7(2) . . ?
C14 C13 C12 121.5(2) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 C12 119.3(2) . . ?
C16 C17 C18 122.4(2) . . ?
C12 C17 C18 118.3(2) . . ?
C23 C18 C19 117.4(2) . . ?
C23 C18 C17 119.4(2) . . ?
C19 C18 C17 123.1(3) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C21 120.6(2) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 121.5(3) . . ?
C18 C23 C22 119.5(2) . . ?
C18 C23 C24 119.8(2) . . ?
C22 C23 C24 120.7(3) . . ?
C11 C24 C23 121.8(3) . . ?
C11 C12' C13' 118.4(16) . . ?
C11 C12' C17' 124.5(15) . . ?
C13' C12' C17' 116.9(15) . . ?
C14' C13' C12' 122.3(15) . . ?
C15' C14' C13' 118.9(16) . . ?
C14' C15' C16' 122(2) . . ?
C17' C16' C15' 121.0(17) . . ?
C16' C17' C18' 122.7(14) . . ?
C16' C17' C12' 118.5(14) . . ?
C18' C17' C12' 118.7(13) . . ?
C23' C18' C17' 121.9(12) . . ?
C23' C18' C19' 115.2(13) . . ?
C17' C18' C19' 122.8(14) . . ?
C20' C19' C18' 122.8(15) . . ?
C21' C20' C19' 120.6(16) . . ?
C22' C21' C20' 119.3(17) . . ?
C21' C22' C23' 123.5(18) . . ?
C22' C23' C24' 123.8(16) . . ?
C22' C23' C18' 118.4(14) . . ?
C24' C23' C18' 117.7(14) . . ?
C23' C24' C11 114.1(15) . . ?
C34 O30 C31 108.5(3) . . ?
O30 C31 C32 105.7(4) . . ?
C33 C32 C31 106.2(4) . . ?
C34 C33 C32 105.4(4) . . ?
O30 C34 C33 110.1(4) . . ?
C34' O30' C31' 107.4(13) . . ?
O30' C31' C32' 101.8(11) . . ?
C31' C32' C33' 103.1(10) . . ?
C34' C33' C32' 104.0(9) . . ?
O30' C34' C33' 106.7(9) . . ?

_refine_diff_density_max    0.215
_refine_diff_density_min   -0.305
_refine_diff_density_rms    0.034



#===END
