
data_CB2303

_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C54 H38 Br O4 P, 2.25(C6 H12)'
_chemical_formula_sum
 'C67.50 H65 Br O4 P'
_chemical_formula_weight          1051.07

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'
 'Br'  'Br'  -0.2901   2.4595
 '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'

_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'

_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+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                    8.4319(3)
_cell_length_b                    20.6529(6)
_cell_length_c                    31.3293(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5455.8(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     3853
_cell_measurement_theta_min       2.9300
_cell_measurement_theta_max       23.7830

_exptl_crystal_description        tablets
_exptl_crystal_colour             Colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.280
_exptl_crystal_F_000              2208
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.450
_exptl_crystal_size_mid           0.305
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     0.833
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.751
_exptl_absorpt_correction_T_max   0.911
_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      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  16.0382
_diffrn_reflns_number             17109
_diffrn_reflns_av_unetI/netI      0.0648
_diffrn_reflns_av_R_equivalents   0.0264
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -41
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          2.362
_diffrn_reflns_theta_max          28.279
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.837
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.837
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.794
_diffrn_reflns_point_group_measured_fraction_full  0.988
_reflns_number_total              10763
_reflns_number_gt                 8210
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.711
_reflns_Friedel_fraction_max      0.741
_reflns_Friedel_fraction_full     0.979

_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _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)+(0.0500P)²] 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_abs_structure_details
;
 Flack x determined using 2664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.007(4)
_chemical_absolute_configuration  rmad
_refine_ls_number_reflns          10763
_refine_ls_number_parameters      541
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0678
_refine_ls_R_factor_gt            0.0476
_refine_ls_wR_factor_ref          0.1066
_refine_ls_wR_factor_gt           0.0981
_refine_ls_goodness_of_fit_ref    0.983
_refine_ls_restrained_S_all       0.983
_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 0.52317(11) 0.42269(5) 0.32699(3) 0.0294(2) Uani 1 1 d . . . . .
O1 O 0.5226(3) 0.35278(11) 0.34868(7) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.4718(3) 0.40849(11) 0.27898(8) 0.0302(6) Uani 1 1 d . . . . .
O3 O 0.4224(3) 0.47195(12) 0.34554(8) 0.0375(7) Uani 1 1 d . . . . .
O4 O 0.7040(3) 0.43616(12) 0.32553(8) 0.0364(6) Uani 1 1 d . . . . .
Br1 Br 0.80938(7) 0.42648(3) 0.42159(2) 0.0703(2) Uani 1 1 d . . . . .
C1 C 0.3753(4) 0.32081(17) 0.34729(12) 0.0275(8) Uani 1 1 d . . . . .
C2 C 0.2859(5) 0.31970(18) 0.38530(12) 0.0316(9) Uani 1 1 d . . . . .
C3 C 0.1346(5) 0.2945(2) 0.38231(13) 0.0378(10) Uani 1 1 d . . . . .
H3A H 0.069348 0.294244 0.407026 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0734(5) 0.26921(19) 0.34377(13) 0.0386(10) Uani 1 1 d . . . . .
C5 C -0.0838(5) 0.2462(2) 0.34004(15) 0.0495(12) Uani 1 1 d . . . . .
H5A H -0.150916 0.248071 0.364365 0.059 Uiso 1 1 calc R U . . .
C6 C -0.1418(5) 0.2220(2) 0.30402(16) 0.0552(13) Uani 1 1 d . . . . .
H6A H -0.247200 0.205813 0.303081 0.066 Uiso 1 1 calc R U . . .
C7 C -0.0459(5) 0.2205(2) 0.26710(15) 0.0444(11) Uani 1 1 d . . . . .
H7A H -0.087469 0.203775 0.241175 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1053(5) 0.24285(19) 0.26839(13) 0.0338(9) Uani 1 1 d . . . . .
H8A H 0.167336 0.242130 0.243088 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1732(5) 0.26728(17) 0.30663(12) 0.0301(9) Uani 1 1 d . . . . .
C10 C 0.3302(4) 0.29272(16) 0.30941(11) 0.0253(8) Uani 1 1 d . . . . .
C11 C 0.4417(4) 0.29355(18) 0.27217(11) 0.0264(8) Uani 1 1 d . . . . .
C12 C 0.4855(4) 0.23398(17) 0.25110(11) 0.0252(8) Uani 1 1 d . . . . .
C13 C 0.4424(5) 0.17208(18) 0.26625(12) 0.0329(9) Uani 1 1 d . . . . .
H13A H 0.379093 0.168473 0.291220 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4904(5) 0.11712(19) 0.24546(13) 0.0380(10) Uani 1 1 d . . . . .
H14A H 0.462668 0.075912 0.256666 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5807(5) 0.1209(2) 0.20761(14) 0.0429(11) Uani 1 1 d . . . . .
H15A H 0.610185 0.082613 0.192844 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6252(5) 0.18019(19) 0.19237(14) 0.0413(11) Uani 1 1 d . . . . .
H16A H 0.685673 0.182823 0.166849 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5825(4) 0.23773(18) 0.21408(13) 0.0314(9) Uani 1 1 d . . . . .
C18 C 0.6401(5) 0.29904(18) 0.20013(12) 0.0330(9) Uani 1 1 d . . . . .
H18A H 0.703872 0.301235 0.175171 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6060(5) 0.35456(18) 0.22170(12) 0.0295(9) Uani 1 1 d . . . . .
C20 C 0.5077(4) 0.35024(16) 0.25807(11) 0.0263(8) Uani 1 1 d . . . . .
C21 C 0.3440(5) 0.34604(18) 0.42639(12) 0.0343(9) Uani 1 1 d . . . . .
C22 C 0.4884(5) 0.32184(18) 0.44577(12) 0.0349(9) Uani 1 1 d . . . . .
C23 C 0.5736(5) 0.27024(18) 0.42817(14) 0.0408(11) Uani 1 1 d . . . . .
H23A H 0.538625 0.251075 0.402262 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7064(6) 0.2471(2) 0.44781(15) 0.0559(13) Uani 1 1 d . . . . .
H24A H 0.761277 0.211357 0.435739 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7625(7) 0.2750(3) 0.48503(16) 0.0658(15) Uani 1 1 d . . . . .
H25A H 0.856663 0.259222 0.498045 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6814(6) 0.3252(2) 0.50282(14) 0.0567(13) Uani 1 1 d . . . . .
H26A H 0.722213 0.344703 0.527996 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5402(5) 0.3493(2) 0.48546(12) 0.0405(10) Uani 1 1 d . . . . .
C28 C 0.4462(6) 0.3977(2) 0.50592(12) 0.0432(11) Uani 1 1 d . . . . .
C29 C 0.4871(7) 0.4262(2) 0.54591(13) 0.0609(13) Uani 1 1 d . . . . .
H29A H 0.582859 0.413548 0.559524 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3932(9) 0.4707(3) 0.56498(15) 0.0746(18) Uani 1 1 d . . . . .
H30A H 0.425268 0.489614 0.591252 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2494(8) 0.4893(3) 0.54646(15) 0.0772(19) Uani 1 1 d . . . . .
H31A H 0.183605 0.520229 0.560239 0.093 Uiso 1 1 calc R U . . .
C32 C 0.2041(7) 0.4628(3) 0.50858(14) 0.0659(15) Uani 1 1 d . . . . .
H32A H 0.105661 0.475045 0.496223 0.079 Uiso 1 1 calc R U . . .
C33 C 0.3019(6) 0.4174(2) 0.48741(12) 0.0458(11) Uani 1 1 d . . . . .
C34 C 0.2559(5) 0.3908(2) 0.44766(12) 0.0423(11) Uani 1 1 d . . . . .
H34A H 0.159012 0.404894 0.435248 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6623(5) 0.41953(19) 0.20506(11) 0.0335(9) Uani 1 1 d . . . . .
C36 C 0.8220(5) 0.44026(19) 0.21171(13) 0.0412(10) Uani 1 1 d . . . . .
C37 C 0.9302(6) 0.4045(2) 0.23453(17) 0.0563(13) Uani 1 1 d . . . . .
H37A H 0.898426 0.363961 0.245987 0.068 Uiso 1 1 calc R U . . .
C38 C 1.0831(6) 0.4255(3) 0.2414(2) 0.0722(16) Uani 1 1 d . . . . .
H38A H 1.154364 0.399912 0.257708 0.087 Uiso 1 1 calc R U . . .
C39 C 1.1328(6) 0.4838(3) 0.2244(2) 0.0699(16) Uani 1 1 d . . . . .
H39A H 1.238453 0.498191 0.228852 0.084 Uiso 1 1 calc R U . . .
C40 C 1.0280(6) 0.5212(2) 0.20083(17) 0.0605(14) Uani 1 1 d . . . . .
H40A H 1.063092 0.561586 0.189747 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8723(5) 0.50129(19) 0.19293(14) 0.0415(11) Uani 1 1 d . . . . .
C42 C 0.7604(5) 0.5375(2) 0.16835(13) 0.0427(11) Uani 1 1 d . . . . .
C43 C 0.8010(7) 0.5967(2) 0.14826(14) 0.0571(13) Uani 1 1 d . . . . .
H43A H 0.905088 0.613626 0.151424 0.069 Uiso 1 1 calc R U . . .
C44 C 0.6895(9) 0.6304(2) 0.12379(15) 0.0673(17) Uani 1 1 d . . . . .
H44A H 0.718688 0.670178 0.110793 0.081 Uiso 1 1 calc R U . . .
C45 C 0.5384(9) 0.6069(3) 0.11823(16) 0.0751(18) Uani 1 1 d . . . . .
H45A H 0.464191 0.629434 0.100917 0.090 Uiso 1 1 calc R U . . .
C46 C 0.4964(7) 0.5499(2) 0.13825(15) 0.0641(15) Uani 1 1 d . . . . .
H46A H 0.391332 0.533897 0.135171 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6044(6) 0.5153(2) 0.16284(13) 0.0461(12) Uani 1 1 d . . . . .
C48 C 0.5585(6) 0.45604(19) 0.18230(13) 0.0444(11) Uani 1 1 d . . . . .
H48A H 0.452109 0.441559 0.179299 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7751(5) 0.49484(18) 0.34403(13) 0.0354(10) Uani 1 1 d . . . . .
H49A H 0.692175 0.520345 0.359457 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9018(5) 0.4754(2) 0.37413(13) 0.0425(11) Uani 1 1 d . . . . .
H50A H 0.979500 0.447214 0.358793 0.051 Uiso 1 1 calc R U . . .
C51 C 0.9894(7) 0.5350(3) 0.39183(16) 0.0663(15) Uani 1 1 d . . . . .
H51A H 0.914656 0.562074 0.408456 0.080 Uiso 1 1 calc R U . . .
H51B H 1.075399 0.520824 0.411192 0.080 Uiso 1 1 calc R U . . .
C52 C 1.0582(6) 0.5743(3) 0.35588(17) 0.0715(16) Uani 1 1 d . . . . .
H52A H 1.139456 0.548381 0.340736 0.086 Uiso 1 1 calc R U . . .
H52B H 1.110384 0.613406 0.367551 0.086 Uiso 1 1 calc R U . . .
C53 C 0.9292(7) 0.5941(2) 0.32481(19) 0.0788(18) Uani 1 1 d . . . . .
H53A H 0.976850 0.618437 0.300778 0.095 Uiso 1 1 calc R U . . .
H53B H 0.852698 0.623001 0.339396 0.095 Uiso 1 1 calc R U . . .
C54 C 0.8422(7) 0.5346(2) 0.30762(15) 0.0598(14) Uani 1 1 d . . . . .
H54A H 0.755074 0.548555 0.288543 0.072 Uiso 1 1 calc R U . . .
H54B H 0.916591 0.507761 0.290745 0.072 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 O3 1.447(3) . ?
P1 O4 1.551(3) . ?
P1 O2 1.592(3) . ?
P1 O1 1.596(2) . ?
O1 C1 1.407(4) . ?
O2 C20 1.403(4) . ?
O4 C49 1.471(4) . ?
Br1 C50 1.959(4) . ?
C1 C10 1.375(5) . ?
C1 C2 1.410(5) . ?
C2 C3 1.381(5) . ?
C2 C21 1.481(5) . ?
C3 C4 1.413(6) . ?
C4 C5 1.413(6) . ?
C4 C9 1.437(5) . ?
C5 C6 1.327(6) . ?
C6 C7 1.412(6) . ?
C7 C8 1.356(6) . ?
C8 C9 1.420(5) . ?
C9 C10 1.427(5) . ?
C10 C11 1.499(5) . ?
C11 C20 1.369(5) . ?
C11 C12 1.444(5) . ?
C12 C13 1.411(5) . ?
C12 C17 1.421(5) . ?
C13 C14 1.370(5) . ?
C14 C15 1.411(6) . ?
C15 C16 1.366(5) . ?
C16 C17 1.416(5) . ?
C17 C18 1.425(5) . ?
C18 C19 1.362(5) . ?
C19 C20 1.412(5) . ?
C19 C35 1.516(5) . ?
C21 C34 1.361(5) . ?
C21 C22 1.449(6) . ?
C22 C23 1.399(5) . ?
C22 C27 1.435(5) . ?
C23 C24 1.364(6) . ?
C24 C25 1.384(7) . ?
C25 C26 1.362(7) . ?
C26 C27 1.400(6) . ?
C27 C28 1.428(6) . ?
C28 C33 1.409(6) . ?
C28 C29 1.426(6) . ?
C29 C30 1.353(7) . ?
C30 C31 1.397(8) . ?
C31 C32 1.361(7) . ?
C32 C33 1.414(6) . ?
C33 C34 1.416(5) . ?
C35 C48 1.357(6) . ?
C35 C36 1.429(6) . ?
C36 C37 1.374(6) . ?
C36 C41 1.454(5) . ?
C37 C38 1.377(7) . ?
C38 C39 1.381(7) . ?
C39 C40 1.387(7) . ?
C40 C41 1.398(7) . ?
C41 C42 1.430(6) . ?
C42 C47 1.404(6) . ?
C42 C43 1.416(6) . ?
C43 C44 1.399(8) . ?
C44 C45 1.375(9) . ?
C45 C46 1.380(7) . ?
C46 C47 1.390(6) . ?
C47 C48 1.420(6) . ?
C49 C50 1.480(6) . ?
C49 C54 1.516(6) . ?
C50 C51 1.539(6) . ?
C51 C52 1.504(7) . ?
C52 C53 1.517(7) . ?
C53 C54 1.529(6) . ?

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 O4 117.58(15) . . ?
O3 P1 O2 110.44(15) . . ?
O4 P1 O2 105.81(14) . . ?
O3 P1 O1 117.59(15) . . ?
O4 P1 O1 100.25(14) . . ?
O2 P1 O1 103.58(13) . . ?
C1 O1 P1 114.5(2) . . ?
C20 O2 P1 122.7(2) . . ?
C49 O4 P1 122.5(2) . . ?
C10 C1 O1 118.0(3) . . ?
C10 C1 C2 125.1(3) . . ?
O1 C1 C2 117.0(3) . . ?
C3 C2 C1 116.3(3) . . ?
C3 C2 C21 120.2(3) . . ?
C1 C2 C21 123.5(3) . . ?
C2 C3 C4 122.3(4) . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 C9 118.2(4) . . ?
C3 C4 C9 119.2(4) . . ?
C6 C5 C4 122.9(4) . . ?
C5 C6 C7 119.6(4) . . ?
C8 C7 C6 120.5(4) . . ?
C7 C8 C9 121.6(4) . . ?
C8 C9 C10 123.8(3) . . ?
C8 C9 C4 117.2(3) . . ?
C10 C9 C4 118.9(3) . . ?
C1 C10 C9 117.7(3) . . ?
C1 C10 C11 119.6(3) . . ?
C9 C10 C11 122.6(3) . . ?
C20 C11 C12 118.5(3) . . ?
C20 C11 C10 121.1(3) . . ?
C12 C11 C10 120.4(3) . . ?
C13 C12 C17 118.2(3) . . ?
C13 C12 C11 123.5(3) . . ?
C17 C12 C11 118.3(3) . . ?
C14 C13 C12 121.0(4) . . ?
C13 C14 C15 120.8(4) . . ?
C16 C15 C14 119.5(4) . . ?
C15 C16 C17 120.9(4) . . ?
C16 C17 C12 119.5(3) . . ?
C16 C17 C18 120.8(3) . . ?
C12 C17 C18 119.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C35 120.6(3) . . ?
C20 C19 C35 121.1(3) . . ?
C11 C20 O2 119.7(3) . . ?
C11 C20 C19 123.6(3) . . ?
O2 C20 C19 116.7(3) . . ?
C34 C21 C22 119.2(4) . . ?
C34 C21 C2 119.7(4) . . ?
C22 C21 C2 121.0(3) . . ?
C23 C22 C27 119.1(4) . . ?
C23 C22 C21 122.0(4) . . ?
C27 C22 C21 118.9(4) . . ?
C24 C23 C22 120.7(4) . . ?
C23 C24 C25 121.0(5) . . ?
C26 C25 C24 119.3(5) . . ?
C25 C26 C27 122.6(5) . . ?
C26 C27 C28 123.1(4) . . ?
C26 C27 C22 117.1(4) . . ?
C28 C27 C22 119.8(4) . . ?
C33 C28 C29 116.8(4) . . ?
C33 C28 C27 119.8(4) . . ?
C29 C28 C27 123.3(5) . . ?
C30 C29 C28 121.8(5) . . ?
C29 C30 C31 120.7(5) . . ?
C32 C31 C30 119.7(5) . . ?
C31 C32 C33 120.8(6) . . ?
C28 C33 C32 120.2(4) . . ?
C28 C33 C34 119.1(4) . . ?
C32 C33 C34 120.7(4) . . ?
C21 C34 C33 123.0(4) . . ?
C48 C35 C36 121.2(4) . . ?
C48 C35 C19 118.1(4) . . ?
C36 C35 C19 120.7(4) . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 C41 118.8(4) . . ?
C35 C36 C41 118.4(4) . . ?
C36 C37 C38 122.3(5) . . ?
C37 C38 C39 119.9(5) . . ?
C38 C39 C40 119.9(5) . . ?
C39 C40 C41 121.9(5) . . ?
C40 C41 C42 124.1(4) . . ?
C40 C41 C36 117.2(4) . . ?
C42 C41 C36 118.6(4) . . ?
C47 C42 C43 117.0(4) . . ?
C47 C42 C41 120.9(4) . . ?
C43 C42 C41 122.1(4) . . ?
C44 C43 C42 120.7(5) . . ?
C45 C44 C43 121.1(5) . . ?
C44 C45 C46 118.8(6) . . ?
C45 C46 C47 121.5(6) . . ?
C46 C47 C42 120.9(4) . . ?
C46 C47 C48 120.1(5) . . ?
C42 C47 C48 119.0(4) . . ?
C35 C48 C47 121.9(4) . . ?
O4 C49 C50 108.8(3) . . ?
O4 C49 C54 107.6(3) . . ?
C50 C49 C54 110.9(4) . . ?
C49 C50 C51 111.1(4) . . ?
C49 C50 Br1 109.7(3) . . ?
C51 C50 Br1 109.3(3) . . ?
C52 C51 C50 110.3(4) . . ?
C51 C52 C53 110.5(4) . . ?
C52 C53 C54 110.6(4) . . ?
C49 C54 C53 110.5(4) . . ?

_refine_diff_density_max    0.354
_refine_diff_density_min   -0.405
_refine_diff_density_rms    0.043




#===END
