 
data_250225RAL_LLR_451_5_D_100K
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C24 B F20,C6 H6 Cl2 N, C7 H8' 
_chemical_formula_sum             'C37 H14 B Cl2 F20 N' 
_chemical_formula_weight          934.20

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'
 'B'  'B'   0.0090   0.0039
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0727   0.0534
 '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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_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'
 '-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                    16.20050(10)
_cell_length_b                    19.78590(10)
_cell_length_c                    21.97200(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      7042.94(6)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     45419
_cell_measurement_theta_min       4.011
_cell_measurement_theta_max       75.692
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.762          
_exptl_crystal_F_000              3696
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.213
_exptl_crystal_size_mid           0.141
_exptl_crystal_size_min           0.088
_exptl_absorpt_coefficient_mu     2.952
_shelx_estimated_absorpt_T_min    0.576
_shelx_estimated_absorpt_T_max    0.777
_exptl_absorpt_correction_T_min                   0.74280
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.93a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.772
_oxdiff_exptl_absorpt_empirical_full_max           1.227
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature       100(2)
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_type HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number             64148
_diffrn_reflns_av_unetI/netI      0.0198
_diffrn_reflns_av_R_equivalents   0.0363
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          4.024
_diffrn_reflns_theta_max          75.924
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.985
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.985
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              7241
_reflns_number_gt                 6634
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement     'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction      'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material   'SHELXTL'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+3.3618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef        0.000071(17)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          7241
_refine_ls_number_parameters      553
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0292
_refine_ls_R_factor_gt            0.0266
_refine_ls_wR_factor_ref          0.0707
_refine_ls_wR_factor_gt           0.0689
_refine_ls_goodness_of_fit_ref    1.056
_refine_ls_restrained_S_all       1.056
_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
F19 F 0.48542(5) 0.66439(4) 0.52496(3) 0.02047(16) Uani 1 1 d . . . . .
F10 F 0.21294(5) 0.62610(4) 0.54586(3) 0.01998(16) Uani 1 1 d . . . . .
F20 F 0.37709(5) 0.57980(4) 0.56966(3) 0.01928(15) Uani 1 1 d . . . . .
F5 F 0.38176(4) 0.41319(4) 0.42162(3) 0.01994(16) Uani 1 1 d . . . . .
F11 F 0.11892(5) 0.52026(4) 0.59408(3) 0.02071(16) Uani 1 1 d . . . . .
F15 F 0.38695(5) 0.43481(4) 0.55410(3) 0.02042(16) Uani 1 1 d . . . . .
F16 F 0.29647(5) 0.51970(4) 0.36862(3) 0.02064(16) Uani 1 1 d . . . . .
F18 F 0.50292(5) 0.68122(4) 0.40269(4) 0.02405(17) Uani 1 1 d . . . . .
F1 F 0.11127(5) 0.41010(4) 0.50552(4) 0.02207(16) Uani 1 1 d . . . . .
F6 F 0.12207(5) 0.47713(4) 0.39060(3) 0.02226(16) Uani 1 1 d . . . . .
F14 F 0.40272(5) 0.40226(4) 0.67113(3) 0.02450(17) Uani 1 1 d . . . . .
F9 F 0.09878(5) 0.71519(4) 0.51246(4) 0.02393(17) Uani 1 1 d . . . . .
F7 F 0.00946(5) 0.56689(4) 0.35801(4) 0.02453(17) Uani 1 1 d . . . . .
F8 F -0.00634(5) 0.68664(4) 0.41844(4) 0.02295(17) Uani 1 1 d . . . . .
F17 F 0.40912(5) 0.60570(4) 0.32486(3) 0.02507(17) Uani 1 1 d . . . . .
F12 F 0.13701(5) 0.48726(4) 0.71074(3) 0.02738(18) Uani 1 1 d . . . . .
F4 F 0.36476(5) 0.28495(4) 0.39165(4) 0.02509(17) Uani 1 1 d . . . . .
F13 F 0.27897(6) 0.42948(4) 0.75149(3) 0.02803(18) Uani 1 1 d . . . . .
F2 F 0.09580(5) 0.28146(4) 0.47243(4) 0.02950(19) Uani 1 1 d . . . . .
F3 F 0.22388(5) 0.21597(4) 0.41629(4) 0.02924(19) Uani 1 1 d . . . . .
N1 N 0.51829(7) 0.31504(6) 0.34394(5) 0.0206(2) Uani 1 1 d . . . . .
H1 H 0.574283 0.318478 0.345039 0.025 Uiso 1 1 calc R U . . .
H2 H 0.502860 0.273255 0.356978 0.025 Uiso 1 1 calc R U . . .
H3 H 0.495684 0.347007 0.368612 0.025 Uiso 1 1 calc R U . . .
C24 C 0.38188(8) 0.58197(6) 0.50779(5) 0.0155(2) Uani 1 1 d . . . . .
C19 C 0.33088(8) 0.54265(6) 0.47126(6) 0.0152(2) Uani 1 1 d . . . . .
C20 C 0.34394(8) 0.55331(6) 0.40921(6) 0.0167(2) Uani 1 1 d . . . . .
C12 C 0.16225(8) 0.60828(6) 0.49937(6) 0.0164(2) Uani 1 1 d . . . . .
C1 C 0.24646(8) 0.42002(6) 0.46513(5) 0.0157(2) Uani 1 1 d . . . . .
C13 C 0.25339(8) 0.48117(6) 0.56758(6) 0.0158(2) Uani 1 1 d . . . . .
C17 C 0.33282(8) 0.43154(6) 0.65162(6) 0.0188(2) Uani 1 1 d . . . . .
C22 C 0.44927(8) 0.63576(6) 0.42418(6) 0.0179(2) Uani 1 1 d . . . . .
C23 C 0.43957(8) 0.62719(6) 0.48589(6) 0.0165(2) Uani 1 1 d . . . . .
C7 C 0.17264(8) 0.54535(6) 0.47202(5) 0.0157(2) Uani 1 1 d . . . . .
C11 C 0.10405(8) 0.65568(6) 0.48309(6) 0.0180(2) Uani 1 1 d . . . . .
C21 C 0.40127(8) 0.59762(6) 0.38534(6) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.30176(8) 0.31662(6) 0.42028(6) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.30871(8) 0.38405(6) 0.43629(6) 0.0168(2) Uani 1 1 d . . . . .
C8 C 0.11897(8) 0.53462(6) 0.42378(6) 0.0174(2) Uani 1 1 d . . . . .
C10 C 0.05147(8) 0.64146(6) 0.43545(6) 0.0185(2) Uani 1 1 d . . . . .
C25 C 0.48941(8) 0.32530(7) 0.28152(6) 0.0182(2) Uani 1 1 d . . . . .
C18 C 0.32270(8) 0.44902(6) 0.59139(6) 0.0169(2) Uani 1 1 d . . . . .
C3 C 0.16656(8) 0.31429(6) 0.46062(6) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.17616(8) 0.38139(6) 0.47655(6) 0.0177(2) Uani 1 1 d . . . . .
C15 C 0.19906(8) 0.47527(6) 0.67164(6) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.27025(9) 0.44543(6) 0.69259(6) 0.0205(3) Uani 1 1 d . . . . .
C14 C 0.19159(8) 0.49181(6) 0.61040(6) 0.0175(2) Uani 1 1 d . . . . .
C9 C 0.05926(8) 0.58072(6) 0.40543(6) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.23065(9) 0.28124(6) 0.43232(6) 0.0210(3) Uani 1 1 d . . . . .
C30 C 0.45323(8) 0.27280(6) 0.24905(6) 0.0202(3) Uani 1 1 d . . . . .
C26 C 0.50131(8) 0.38756(7) 0.25373(6) 0.0219(3) Uani 1 1 d . . . . .
C29 C 0.43045(9) 0.28210(7) 0.18889(6) 0.0258(3) Uani 1 1 d . . . . .
H29 H 0.404890 0.246547 0.166775 0.031 Uiso 1 1 calc R U . . .
C27 C 0.48062(9) 0.39692(7) 0.19322(7) 0.0273(3) Uani 1 1 d . . . . .
H27 H 0.490466 0.439094 0.173870 0.033 Uiso 1 1 calc R U . . .
C32 C 0.27784(9) 0.67854(8) 0.66882(7) 0.0288(3) Uani 1 1 d . . . . .
H32 H 0.258202 0.636685 0.653349 0.035 Uiso 1 1 calc R U . . .
C28 C 0.44541(10) 0.34400(8) 0.16131(6) 0.0296(3) Uani 1 1 d . . . . .
H28 H 0.431211 0.350143 0.119723 0.035 Uiso 1 1 calc R U . . .
C33 C 0.29129(9) 0.73238(8) 0.62889(7) 0.0296(3) Uani 1 1 d . . . . .
H33 H 0.279674 0.727131 0.586773 0.036 Uiso 1 1 calc R U . . .
C31 C 0.29279(9) 0.68528(8) 0.73096(7) 0.0301(3) Uani 1 1 d . . . . .
C34 C 0.32151(10) 0.79345(8) 0.65043(7) 0.0304(3) Uani 1 1 d . . . . .
H34 H 0.330547 0.830179 0.623395 0.036 Uiso 1 1 calc R U . . .
C36 C 0.32410(10) 0.74704(8) 0.75171(7) 0.0337(3) Uani 1 1 d . . . . .
H36 H 0.335772 0.752587 0.793785 0.040 Uiso 1 1 calc R U . . .
C35 C 0.33838(10) 0.80013(8) 0.71222(8) 0.0336(3) Uani 1 1 d . . . . .
H35 H 0.359881 0.841500 0.727387 0.040 Uiso 1 1 calc R U . . .
B1 B 0.25082(9) 0.49718(7) 0.49360(6) 0.0145(3) Uani 1 1 d . . . . .
C37 C 0.27384(12) 0.62804(10) 0.77380(8) 0.0411(4) Uani 1 1 d . . . . .
H37A H 0.215364 0.629557 0.785136 0.062 Uiso 1 1 calc R U . . .
H37B H 0.307932 0.632359 0.810438 0.062 Uiso 1 1 calc R U . . .
H37C H 0.285875 0.584917 0.753733 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.43793(2) 0.19527(2) 0.28318(2) 0.02937(9) Uani 1 1 d . . . . .
Cl2 Cl 0.54137(3) 0.45336(2) 0.29609(2) 0.03417(10) Uani 1 1 d . . . . .
 
 
_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
F19 C23 1.3530(14) . ?
F10 C12 1.3572(14) . ?
F20 C24 1.3624(14) . ?
F5 C6 1.3552(14) . ?
F11 C14 1.3532(14) . ?
F15 C18 1.3541(14) . ?
F16 C20 1.3524(14) . ?
F18 C22 1.3370(14) . ?
F1 C2 1.3538(14) . ?
F6 C8 1.3520(14) . ?
F14 C17 1.3423(15) . ?
F9 C11 1.3455(14) . ?
F7 C9 1.3458(15) . ?
F8 C10 1.3475(14) . ?
F17 C21 1.3446(14) . ?
F12 C15 1.3434(15) . ?
F4 C5 1.3528(14) . ?
F13 C16 1.3395(15) . ?
F2 C3 1.3429(15) . ?
F3 C4 1.3430(14) . ?
N1 C25 1.4632(16) . ?
C24 C23 1.3805(17) . ?
C24 C19 1.3900(17) . ?
C19 C20 1.3957(17) . ?
C19 B1 1.6531(18) . ?
C20 C21 1.3808(18) . ?
C12 C11 1.3771(18) . ?
C12 C7 1.3928(17) . ?
C1 C6 1.3875(17) . ?
C1 C2 1.3943(17) . ?
C1 B1 1.6514(17) . ?
C13 C14 1.3899(18) . ?
C13 C18 1.3924(17) . ?
C13 B1 1.6566(18) . ?
C17 C18 1.3778(18) . ?
C17 C16 1.3832(19) . ?
C22 C23 1.3753(18) . ?
C22 C21 1.3794(18) . ?
C7 C8 1.3872(18) . ?
C7 B1 1.6545(18) . ?
C11 C10 1.3785(19) . ?
C5 C4 1.3738(19) . ?
C5 C6 1.3843(17) . ?
C8 C9 1.3892(18) . ?
C10 C9 1.3769(18) . ?
C25 C26 1.3883(19) . ?
C25 C30 1.3897(18) . ?
C3 C4 1.3756(19) . ?
C3 C2 1.3819(18) . ?
C15 C16 1.3750(19) . ?
C15 C14 1.3900(18) . ?
C30 C29 1.3846(19) . ?
C30 Cl1 1.7254(13) . ?
C26 C27 1.384(2) . ?
C26 Cl2 1.7270(14) . ?
C29 C28 1.388(2) . ?
C27 C28 1.383(2) . ?
C32 C31 1.393(2) . ?
C32 C33 1.397(2) . ?
C33 C34 1.387(2) . ?
C31 C36 1.400(2) . ?
C31 C37 1.504(2) . ?
C34 C35 1.391(2) . ?
C36 C35 1.382(3) . ?
 
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
F20 C24 C23 114.01(10) . . ?
F20 C24 C19 121.65(11) . . ?
C23 C24 C19 124.33(11) . . ?
C24 C19 C20 112.92(11) . . ?
C24 C19 B1 126.84(11) . . ?
C20 C19 B1 119.42(11) . . ?
F16 C20 C21 116.37(11) . . ?
F16 C20 C19 118.93(11) . . ?
C21 C20 C19 124.68(11) . . ?
F10 C12 C11 115.65(11) . . ?
F10 C12 C7 118.93(11) . . ?
C11 C12 C7 125.41(12) . . ?
C6 C1 C2 113.25(11) . . ?
C6 C1 B1 128.03(11) . . ?
C2 C1 B1 118.26(11) . . ?
C14 C13 C18 113.32(11) . . ?
C14 C13 B1 128.10(11) . . ?
C18 C13 B1 118.44(11) . . ?
F14 C17 C18 121.03(12) . . ?
F14 C17 C16 119.75(11) . . ?
C18 C17 C16 119.21(12) . . ?
F18 C22 C23 120.36(11) . . ?
F18 C22 C21 121.06(11) . . ?
C23 C22 C21 118.56(11) . . ?
F19 C23 C22 119.72(11) . . ?
F19 C23 C24 120.20(11) . . ?
C22 C23 C24 120.06(11) . . ?
C8 C7 C12 113.00(11) . . ?
C8 C7 B1 127.64(11) . . ?
C12 C7 B1 118.93(11) . . ?
F9 C11 C12 120.98(11) . . ?
F9 C11 C10 120.24(11) . . ?
C12 C11 C10 118.77(11) . . ?
F17 C21 C22 119.55(11) . . ?
F17 C21 C20 120.97(11) . . ?
C22 C21 C20 119.45(11) . . ?
F4 C5 C4 119.09(11) . . ?
F4 C5 C6 120.21(11) . . ?
C4 C5 C6 120.69(12) . . ?
F5 C6 C5 114.87(11) . . ?
F5 C6 C1 121.68(11) . . ?
C5 C6 C1 123.45(12) . . ?
F6 C8 C7 121.16(11) . . ?
F6 C8 C9 114.93(11) . . ?
C7 C8 C9 123.90(11) . . ?
F8 C10 C9 120.65(11) . . ?
F8 C10 C11 120.31(11) . . ?
C9 C10 C11 119.03(11) . . ?
C26 C25 C30 119.74(12) . . ?
C26 C25 N1 119.39(11) . . ?
C30 C25 N1 120.82(11) . . ?
F15 C18 C17 115.95(11) . . ?
F15 C18 C13 119.17(11) . . ?
C17 C18 C13 124.85(12) . . ?
F2 C3 C4 120.12(11) . . ?
F2 C3 C2 120.79(12) . . ?
C4 C3 C2 119.10(12) . . ?
F1 C2 C3 115.77(11) . . ?
F1 C2 C1 119.27(11) . . ?
C3 C2 C1 124.96(12) . . ?
F12 C15 C16 119.29(11) . . ?
F12 C15 C14 120.82(12) . . ?
C16 C15 C14 119.89(12) . . ?
F13 C16 C15 120.87(12) . . ?
F13 C16 C17 120.31(12) . . ?
C15 C16 C17 118.82(12) . . ?
F11 C14 C13 120.69(11) . . ?
F11 C14 C15 115.48(11) . . ?
C13 C14 C15 123.83(12) . . ?
F7 C9 C10 119.56(11) . . ?
F7 C9 C8 120.58(11) . . ?
C10 C9 C8 119.85(12) . . ?
F3 C4 C5 120.53(12) . . ?
F3 C4 C3 120.93(12) . . ?
C5 C4 C3 118.54(11) . . ?
C29 C30 C25 120.21(12) . . ?
C29 C30 Cl1 119.65(10) . . ?
C25 C30 Cl1 120.13(10) . . ?
C27 C26 C25 120.51(13) . . ?
C27 C26 Cl2 120.52(11) . . ?
C25 C26 Cl2 118.96(10) . . ?
C30 C29 C28 119.18(13) . . ?
C28 C27 C26 119.06(13) . . ?
C31 C32 C33 121.02(14) . . ?
C27 C28 C29 121.24(13) . . ?
C34 C33 C32 120.33(14) . . ?
C32 C31 C36 117.77(15) . . ?
C32 C31 C37 120.38(14) . . ?
C36 C31 C37 121.84(14) . . ?
C33 C34 C35 119.02(15) . . ?
C35 C36 C31 121.32(14) . . ?
C36 C35 C34 120.51(14) . . ?
C1 B1 C19 115.10(10) . . ?
C1 B1 C7 113.03(10) . . ?
C19 B1 C7 101.65(9) . . ?
C1 B1 C13 101.30(9) . . ?
C19 B1 C13 112.07(10) . . ?
C7 B1 C13 114.25(10) . . ?
 
_refine_diff_density_max    0.312
_refine_diff_density_min   -0.269
_refine_diff_density_rms    0.043



