 
data_IR-033_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H62 P2' 
_chemical_formula_weight          580.81

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'
 '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            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    10.29035(11)
_cell_length_b                    20.32473(18)
_cell_length_c                    16.76223(15)
_cell_angle_alpha                 90
_cell_angle_beta                  100.3613(9)
_cell_angle_gamma                 90
_cell_volume                      3448.63(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used   12931
_cell_measurement_theta_min     3.4440
_cell_measurement_theta_max     76.8930
 
_exptl_crystal_description                plate
_exptl_crystal_colour                     'clear light colourless'

_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.119          
_exptl_crystal_F_000              1280
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max                             0.126
_exptl_crystal_size_mid                             0.102
_exptl_crystal_size_min                             0.031
_exptl_absorpt_coefficient_mu     1.301
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_T_min                     0.811
_exptl_absorpt_correction_T_max                     1.000
_exptl_absorpt_correction_type            gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             24336
_diffrn_reflns_av_unetI/netI      0.0301
_diffrn_reflns_av_R_equivalents   0.0308
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.452
_diffrn_reflns_theta_max          76.896
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.961
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.961
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.961
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              6991
_reflns_number_gt                 6329
_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 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement     'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction      'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution   'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+1.2673P] 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          6991
_refine_ls_number_parameters      427
_refine_ls_number_restraints      108
_refine_ls_R_factor_all           0.0412
_refine_ls_R_factor_gt            0.0370
_refine_ls_wR_factor_ref          0.0975
_refine_ls_wR_factor_gt           0.0947
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.040
_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
P1 P 0.72121(3) 0.68184(2) 0.31558(2) 0.01850(9) Uani 1 1 d . . . . .
C1 C 0.55564(13) 0.68496(6) 0.27446(8) 0.0217(3) Uani 1 1 d . . . . .
P2 P 0.52465(3) 0.72214(2) 0.17543(2) 0.02007(9) Uani 1 1 d . . . . .
C2A C 0.4590(7) 0.6398(2) 0.3012(5) 0.0212(8) Uani 0.716(3) 1 d . . P A 1
C3A C 0.3475(2) 0.66089(14) 0.33377(12) 0.0241(5) Uani 0.716(3) 1 d . . P A 1
C4A C 0.2538(3) 0.61496(15) 0.34964(19) 0.0324(6) Uani 0.716(3) 1 d . . P A 1
H4A H 0.178448 0.629985 0.369805 0.039 Uiso 0.716(3) 1 calc R U P A 1
C5A C 0.2680(3) 0.54846(16) 0.3367(2) 0.0364(7) Uani 0.716(3) 1 d . . P A 1
H5A H 0.202781 0.518326 0.347597 0.044 Uiso 0.716(3) 1 calc R U P A 1
C6A C 0.3775(2) 0.52601(10) 0.30799(13) 0.0339(5) Uani 0.716(3) 1 d . . P A 1
H6A H 0.389608 0.480233 0.300524 0.041 Uiso 0.716(3) 1 calc R U P A 1
C7A C 0.4697(2) 0.57092(12) 0.29009(14) 0.0261(5) Uani 0.716(3) 1 d . . P A 1
H7A H 0.543645 0.554760 0.269372 0.031 Uiso 0.716(3) 1 calc R U P A 1
C8A C 0.3266(2) 0.73148(12) 0.35478(12) 0.0286(5) Uani 0.716(3) 1 d . . P A 1
H8AA H 0.412138 0.754004 0.366780 0.034 Uiso 0.716(3) 1 calc R U P A 1
H8AB H 0.283769 0.733395 0.402417 0.034 Uiso 0.716(3) 1 calc R U P A 1
H8AC H 0.270392 0.753102 0.308860 0.034 Uiso 0.716(3) 1 calc R U P A 1
C2B C 0.446(2) 0.6508(7) 0.3113(14) 0.023(2) Uani 0.284(3) 1 d . . P A 2
C3B C 0.4176(6) 0.5844(3) 0.3115(3) 0.0270(12) Uani 0.284(3) 1 d . . P A 2
C4B C 0.3080(8) 0.5659(5) 0.3460(5) 0.0384(18) Uani 0.284(3) 1 d . . P A 2
H4B H 0.286634 0.520502 0.347446 0.046 Uiso 0.284(3) 1 calc R U P A 2
C5B C 0.2305(8) 0.6102(4) 0.3776(5) 0.0408(18) Uani 0.284(3) 1 d . . P A 2
H5B H 0.156192 0.595649 0.399193 0.049 Uiso 0.284(3) 1 calc R U P A 2
C6B C 0.2616(5) 0.6763(3) 0.3778(3) 0.0341(13) Uani 0.284(3) 1 d . . P A 2
H6B H 0.208832 0.707661 0.399367 0.041 Uiso 0.284(3) 1 calc R U P A 2
C7B C 0.3696(6) 0.6964(4) 0.3464(3) 0.0253(12) Uani 0.284(3) 1 d . . P A 2
H7B H 0.392979 0.741629 0.348249 0.030 Uiso 0.284(3) 1 calc R U P A 2
C8B C 0.4889(5) 0.5319(3) 0.2755(3) 0.0321(13) Uani 0.284(3) 1 d . . P A 2
H8BA H 0.510637 0.547389 0.224133 0.048 Uiso 0.284(3) 1 calc R U P A 2
H8BB H 0.432782 0.492712 0.265629 0.048 Uiso 0.284(3) 1 calc R U P A 2
H8BC H 0.570520 0.520810 0.313017 0.048 Uiso 0.284(3) 1 calc R U P A 2
C9 C 0.83735(12) 0.64109(6) 0.25745(8) 0.0215(3) Uani 1 1 d . . . . .
H9 H 0.926029 0.640968 0.293537 0.026 Uiso 1 1 calc R U . . .
C10 C 0.85440(14) 0.67692(7) 0.17908(8) 0.0250(3) Uani 1 1 d . . . . .
H10A H 0.769499 0.676700 0.140392 0.030 Uiso 1 1 calc R U . . .
H10B H 0.879626 0.723283 0.191660 0.030 Uiso 1 1 calc R U . . .
C11 C 0.96068(15) 0.64341(7) 0.14036(9) 0.0316(3) Uani 1 1 d . . . . .
H11A H 0.969299 0.666624 0.089647 0.038 Uiso 1 1 calc R U . . .
H11B H 1.046716 0.646034 0.177763 0.038 Uiso 1 1 calc R U . . .
C12 C 0.92560(17) 0.57134(7) 0.12151(10) 0.0373(4) Uani 1 1 d . . . . .
H12A H 0.843541 0.568791 0.080467 0.045 Uiso 1 1 calc R U . . .
H12B H 0.997320 0.550049 0.098677 0.045 Uiso 1 1 calc R U . . .
C13 C 0.90598(15) 0.53494(7) 0.19819(10) 0.0320(3) Uani 1 1 d . . . . .
H13A H 0.990708 0.533554 0.237001 0.038 Uiso 1 1 calc R U . . .
H13B H 0.878407 0.489087 0.184232 0.038 Uiso 1 1 calc R U . . .
C14 C 0.80130(13) 0.56883(6) 0.23795(8) 0.0245(3) Uani 1 1 d . . . . .
H14A H 0.793147 0.545400 0.288589 0.029 Uiso 1 1 calc R U . . .
H14B H 0.714765 0.566635 0.201005 0.029 Uiso 1 1 calc R U . . .
C15 C 0.79313(13) 0.76567(6) 0.32799(8) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.769243 0.785971 0.272959 0.026 Uiso 1 1 calc R U . . .
C16 C 0.73145(14) 0.81153(7) 0.38347(9) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.634101 0.806902 0.371775 0.032 Uiso 1 1 calc R U . . .
H16B H 0.763008 0.799251 0.440840 0.032 Uiso 1 1 calc R U . . .
C17 C 0.76932(17) 0.88281(7) 0.36981(11) 0.0374(4) Uani 1 1 d . . . . .
H17A H 0.733702 0.895640 0.313114 0.045 Uiso 1 1 calc R U . . .
H17B H 0.729713 0.912084 0.406134 0.045 Uiso 1 1 calc R U . . .
C18 C 0.91907(17) 0.89133(7) 0.38647(10) 0.0374(4) Uani 1 1 d . . . . .
H18A H 0.941347 0.936926 0.373115 0.045 Uiso 1 1 calc R U . . .
H18B H 0.953320 0.883968 0.444849 0.045 Uiso 1 1 calc R U . . .
C19 C 0.98504(15) 0.84320(8) 0.33645(10) 0.0346(3) Uani 1 1 d . . . . .
H19A H 1.082180 0.847245 0.351995 0.041 Uiso 1 1 calc R U . . .
H19B H 0.960331 0.854623 0.278278 0.041 Uiso 1 1 calc R U . . .
C20 C 0.94434(14) 0.77203(7) 0.34916(9) 0.0293(3) Uani 1 1 d . . . . .
H20A H 0.975323 0.759085 0.406352 0.035 Uiso 1 1 calc R U . . .
H20B H 0.985748 0.742268 0.314231 0.035 Uiso 1 1 calc R U . . .
C21 C 0.74194(12) 0.63592(6) 0.41223(8) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.690433 0.594293 0.399879 0.027 Uiso 1 1 calc R U . . .
C22 C 0.88411(14) 0.61454(8) 0.44711(9) 0.0296(3) Uani 1 1 d . . . . .
H22A H 0.919681 0.588411 0.406050 0.036 Uiso 1 1 calc R U . . .
H22B H 0.940393 0.654003 0.459862 0.036 Uiso 1 1 calc R U . . .
C23 C 0.88873(15) 0.57332(8) 0.52408(9) 0.0326(3) Uani 1 1 d . . . . .
H23A H 0.839197 0.531880 0.510307 0.039 Uiso 1 1 calc R U . . .
H23B H 0.981564 0.561823 0.546620 0.039 Uiso 1 1 calc R U . . .
C24 C 0.82926(16) 0.61065(8) 0.58764(9) 0.0342(3) Uani 1 1 d . . . . .
H24A H 0.832108 0.582752 0.636336 0.041 Uiso 1 1 calc R U . . .
H24B H 0.881828 0.650806 0.603934 0.041 Uiso 1 1 calc R U . . .
C25 C 0.68723(16) 0.62959(8) 0.55399(9) 0.0342(3) Uani 1 1 d . . . . .
H25A H 0.650368 0.654653 0.595406 0.041 Uiso 1 1 calc R U . . .
H25B H 0.633486 0.589312 0.540982 0.041 Uiso 1 1 calc R U . . .
C26 C 0.68003(15) 0.67148(7) 0.47748(8) 0.0300(3) Uani 1 1 d . . . . .
H26A H 0.727009 0.713537 0.491739 0.036 Uiso 1 1 calc R U . . .
H26B H 0.586484 0.681762 0.455253 0.036 Uiso 1 1 calc R U . . .
C27 C 0.38104(13) 0.77913(7) 0.17055(8) 0.0252(3) Uani 1 1 d . . . . .
H27 H 0.308679 0.756314 0.192295 0.030 Uiso 1 1 calc R U . . .
C28 C 0.42634(15) 0.83984(7) 0.22314(8) 0.0286(3) Uani 1 1 d . . . . .
H28A H 0.458641 0.825491 0.279667 0.034 Uiso 1 1 calc R U . . .
H28B H 0.500908 0.861002 0.203048 0.034 Uiso 1 1 calc R U . . .
C29 C 0.31597(18) 0.89015(9) 0.22233(11) 0.0435(4) Uani 1 1 d . . . . .
H29A H 0.350374 0.928686 0.255676 0.052 Uiso 1 1 calc R U . . .
H29B H 0.243848 0.870358 0.246237 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2619(2) 0.91243(9) 0.13531(12) 0.0552(5) Uani 1 1 d . . . . .
H30A H 0.186207 0.942490 0.135167 0.066 Uiso 1 1 calc R U . . .
H30B H 0.331349 0.936711 0.113574 0.066 Uiso 1 1 calc R U . . .
C31 C 0.21753(19) 0.85288(9) 0.08136(11) 0.0484(5) Uani 1 1 d . . . . .
H31A H 0.141579 0.831601 0.099794 0.058 Uiso 1 1 calc R U . . .
H31B H 0.187769 0.867902 0.024844 0.058 Uiso 1 1 calc R U . . .
C32 C 0.32839(15) 0.80268(8) 0.08346(9) 0.0322(3) Uani 1 1 d . . . . .
H32A H 0.401427 0.822767 0.060709 0.039 Uiso 1 1 calc R U . . .
H32B H 0.295023 0.764437 0.049249 0.039 Uiso 1 1 calc R U . . .
C33 C 0.45943(13) 0.65191(6) 0.10662(8) 0.0238(3) Uani 1 1 d . . . . .
H33 H 0.513792 0.613218 0.129353 0.029 Uiso 1 1 calc R U . . .
C34 C 0.31587(13) 0.62909(7) 0.10168(8) 0.0281(3) Uani 1 1 d . . . . .
H34A H 0.254978 0.663756 0.075736 0.034 Uiso 1 1 calc R U . . .
H34B H 0.297941 0.621625 0.157055 0.034 Uiso 1 1 calc R U . . .
C35 C 0.29133(15) 0.56517(8) 0.05229(10) 0.0353(3) Uani 1 1 d . . . . .
H35A H 0.346522 0.529587 0.081092 0.042 Uiso 1 1 calc R U . . .
H35B H 0.197569 0.552174 0.047721 0.042 Uiso 1 1 calc R U . . .
C36 C 0.32365(15) 0.57326(8) -0.03199(9) 0.0349(3) Uani 1 1 d . . . . .
H36A H 0.261226 0.605011 -0.063072 0.042 Uiso 1 1 calc R U . . .
H36B H 0.312322 0.530490 -0.060662 0.042 Uiso 1 1 calc R U . . .
C37 C 0.46445(15) 0.59757(7) -0.02874(9) 0.0306(3) Uani 1 1 d . . . . .
H37A H 0.479408 0.605964 -0.084561 0.037 Uiso 1 1 calc R U . . .
H37B H 0.527194 0.563026 -0.004549 0.037 Uiso 1 1 calc R U . . .
C38 C 0.49104(15) 0.66076(7) 0.02137(8) 0.0284(3) Uani 1 1 d . . . . .
H38A H 0.436341 0.696850 -0.006622 0.034 Uiso 1 1 calc R U . . .
H38B H 0.585014 0.673278 0.025651 0.034 Uiso 1 1 calc R U . . .
 
 
_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 C1 1.7204(13) . ?
P1 C21 1.8485(13) . ?
P1 C15 1.8543(13) . ?
P1 C9 1.8662(13) . ?
C1 C2A 1.482(6) . ?
C1 C2B 1.542(16) . ?
C1 P2 1.7993(13) . ?
P2 C27 1.8678(14) . ?
P2 C33 1.8814(13) . ?
C2A C7A 1.418(5) . ?
C2A C3A 1.422(4) . ?
C3A C4A 1.402(4) . ?
C3A C8A 1.502(3) . ?
C4A C5A 1.381(5) . ?
C5A C6A 1.380(4) . ?
C6A C7A 1.388(3) . ?
C2B C3B 1.382(15) . ?
C2B C7B 1.412(13) . ?
C3B C4B 1.408(10) . ?
C3B C8B 1.484(9) . ?
C4B C5B 1.371(13) . ?
C5B C6B 1.381(11) . ?
C6B C7B 1.374(8) . ?
C9 C14 1.5354(18) . ?
C9 C10 1.5394(18) . ?
C10 C11 1.5286(18) . ?
C11 C12 1.528(2) . ?
C12 C13 1.528(2) . ?
C13 C14 1.5288(18) . ?
C15 C16 1.5328(18) . ?
C15 C20 1.5379(18) . ?
C16 C17 1.5282(19) . ?
C17 C18 1.526(2) . ?
C18 C19 1.525(2) . ?
C19 C20 1.531(2) . ?
C21 C22 1.5373(18) . ?
C21 C26 1.5411(18) . ?
C22 C23 1.5319(19) . ?
C23 C24 1.523(2) . ?
C24 C25 1.518(2) . ?
C25 C26 1.5301(19) . ?
C27 C28 1.5392(19) . ?
C27 C32 1.5392(19) . ?
C28 C29 1.526(2) . ?
C29 C30 1.533(3) . ?
C30 C31 1.531(3) . ?
C31 C32 1.526(2) . ?
C33 C38 1.5321(18) . ?
C33 C34 1.5364(18) . ?
C34 C35 1.537(2) . ?
C35 C36 1.517(2) . ?
C36 C37 1.522(2) . ?
C37 C38 1.5321(19) . ?
 
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
C1 P1 C21 108.64(6) . . ?
C1 P1 C15 110.95(6) . . ?
C21 P1 C15 112.64(6) . . ?
C1 P1 C9 119.22(6) . . ?
C21 P1 C9 104.46(6) . . ?
C15 P1 C9 100.73(6) . . ?
C2A C1 P1 121.8(3) . . ?
C2B C1 P1 124.3(9) . . ?
C2A C1 P2 121.5(4) . . ?
C2B C1 P2 122.5(10) . . ?
P1 C1 P2 112.55(7) . . ?
C1 P2 C27 107.96(6) . . ?
C1 P2 C33 103.38(6) . . ?
C27 P2 C33 104.56(6) . . ?
C7A C2A C3A 115.8(4) . . ?
C7A C2A C1 120.0(3) . . ?
C3A C2A C1 124.1(3) . . ?
C4A C3A C2A 120.1(3) . . ?
C4A C3A C8A 117.3(2) . . ?
C2A C3A C8A 122.5(3) . . ?
C5A C4A C3A 121.7(3) . . ?
C6A C5A C4A 119.6(3) . . ?
C5A C6A C7A 119.4(2) . . ?
C6A C7A C2A 123.2(3) . . ?
C3B C2B C7B 120.2(11) . . ?
C3B C2B C1 127.8(8) . . ?
C7B C2B C1 112.0(10) . . ?
C2B C3B C4B 116.7(8) . . ?
C2B C3B C8B 125.5(7) . . ?
C4B C3B C8B 117.8(6) . . ?
C5B C4B C3B 123.2(8) . . ?
C4B C5B C6B 119.3(8) . . ?
C7B C6B C5B 119.4(6) . . ?
C6B C7B C2B 121.1(9) . . ?
C14 C9 C10 109.33(10) . . ?
C14 C9 P1 112.51(9) . . ?
C10 C9 P1 114.68(9) . . ?
C11 C10 C9 110.59(11) . . ?
C12 C11 C10 110.76(12) . . ?
C13 C12 C11 110.63(13) . . ?
C12 C13 C14 111.02(12) . . ?
C13 C14 C9 111.20(11) . . ?
C16 C15 C20 108.73(11) . . ?
C16 C15 P1 115.24(9) . . ?
C20 C15 P1 118.04(9) . . ?
C17 C16 C15 109.94(12) . . ?
C18 C17 C16 110.88(13) . . ?
C19 C18 C17 111.19(13) . . ?
C18 C19 C20 111.68(12) . . ?
C19 C20 C15 109.76(12) . . ?
C22 C21 C26 110.45(11) . . ?
C22 C21 P1 115.33(9) . . ?
C26 C21 P1 112.82(9) . . ?
C23 C22 C21 110.98(12) . . ?
C24 C23 C22 111.17(12) . . ?
C25 C24 C23 110.33(12) . . ?
C24 C25 C26 110.53(12) . . ?
C25 C26 C21 111.71(12) . . ?
C28 C27 C32 108.21(11) . . ?
C28 C27 P2 108.44(9) . . ?
C32 C27 P2 112.03(9) . . ?
C29 C28 C27 112.57(12) . . ?
C28 C29 C30 110.38(14) . . ?
C31 C30 C29 110.32(16) . . ?
C32 C31 C30 111.86(14) . . ?
C31 C32 C27 111.34(13) . . ?
C38 C33 C34 110.40(11) . . ?
C38 C33 P2 111.75(9) . . ?
C34 C33 P2 119.71(9) . . ?
C33 C34 C35 110.33(12) . . ?
C36 C35 C34 111.58(13) . . ?
C35 C36 C37 111.61(12) . . ?
C36 C37 C38 111.51(12) . . ?
C37 C38 C33 111.47(11) . . ?
 
_refine_diff_density_max    0.521
_refine_diff_density_min   -0.362
_refine_diff_density_rms    0.041



