# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BSR-1-100K
_database_code_depnum_ccdc_archive 'CCDC 2053869'
loop_
_audit_author_name
_audit_author_address
'Shurong Ban'
;Shanxi Medical University
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H22 N2 O2), C H2 Cl2'
_chemical_formula_sum            'C55 H46 Cl2 N4 O4'
_chemical_formula_weight         897.86

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   15.2574(2)
_cell_length_b                   8.05500(10)
_cell_length_c                   18.4264(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.396(2)
_cell_angle_gamma                90
_cell_volume                     2250.48(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8936
_cell_measurement_theta_min      2.413
_cell_measurement_theta_max      75.962

_exptl_crystal_description       needle
_exptl_crystal_colour            ??colourless??
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   ' Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ωκ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24009
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         75.962
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8936
_reflns_number_gt                7555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.975

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1137P)²+0.1530P] 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 2931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8936
_refine_ls_number_parameters     586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Cl1 Cl 0.16308(7) 0.27865(13) 0.52898(6) 0.0458(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33530(7) 0.28639(15) 0.47252(7) 0.0529(3) Uani 1 1 d . . . . .
N1B N 0.68896(17) 0.0387(3) 0.10695(16) 0.0232(6) Uani 1 1 d . . . . .
N1A N 0.17571(18) -0.4590(3) 0.11091(15) 0.0236(6) Uani 1 1 d . . . . .
N2B N 0.71100(18) -0.0751(3) 0.16103(16) 0.0233(6) Uani 1 1 d . . . . .
H2BA H 0.7046 -0.1809 0.1569 0.028 Uiso 1 1 calc R U . . .
N2A N 0.21387(18) -0.5730(3) 0.15999(16) 0.0246(6) Uani 1 1 d . . . . .
H2AA H 0.2156 -0.6786 0.1533 0.029 Uiso 1 1 calc R U . . .
O1A O 0.18440(16) 0.0876(3) 0.17886(13) 0.0264(5) Uani 1 1 d . . . . .
H1AA H 0.1806 0.0062 0.1520 0.040 Uiso 1 1 calc R U . . .
O1B O 0.69279(15) 0.5826(3) 0.17330(13) 0.0238(5) Uani 1 1 d . . . . .
H1BA H 0.6916 0.5000 0.1472 0.036 Uiso 1 1 calc R U . . .
O2A O 0.16784(16) -0.1717(3) 0.10370(14) 0.0292(5) Uani 1 1 d . . . . .
O2B O 0.68614(16) 0.3257(3) 0.09813(14) 0.0281(5) Uani 1 1 d . . . . .
C1B C 0.6711(2) 0.2619(5) 0.3993(2) 0.0277(7) Uani 1 1 d . . . . .
H1BB H 0.7158 0.1887 0.3902 0.033 Uiso 1 1 calc R U . . .
C1A C 0.1702(2) -0.2503(4) 0.4007(2) 0.0265(7) Uani 1 1 d . . . . .
H1AB H 0.2126 -0.3249 0.3884 0.032 Uiso 1 1 calc R U . . .
C2A C 0.1338(3) -0.2724(5) 0.4648(2) 0.0344(8) Uani 1 1 d . . . . .
H2AB H 0.1526 -0.3600 0.4955 0.041 Uiso 1 1 calc R U . . .
C2B C 0.6314(3) 0.2446(5) 0.4621(2) 0.0334(8) Uani 1 1 d . . . . .
H2BB H 0.6500 0.1607 0.4950 0.040 Uiso 1 1 calc R U . . .
C3A C 0.0678(3) -0.1630(5) 0.4846(2) 0.0382(9) Uani 1 1 d . . . . .
H3AA H 0.0441 -0.1769 0.5285 0.046 Uiso 1 1 calc R U . . .
C3B C 0.5628(3) 0.3518(5) 0.4778(2) 0.0359(9) Uani 1 1 d . . . . .
H3BA H 0.5371 0.3408 0.5210 0.043 Uiso 1 1 calc R U . . .
C4A C 0.0397(3) -0.0380(5) 0.4386(2) 0.0380(9) Uani 1 1 d . . . . .
H4AA H -0.0052 0.0311 0.4509 0.046 Uiso 1 1 calc R U . . .
C4B C 0.5348(3) 0.4717(5) 0.4285(2) 0.0367(9) Uani 1 1 d . . . . .
H4BA H 0.4877 0.5393 0.4375 0.044 Uiso 1 1 calc R U . . .
C5B C 0.5753(2) 0.4966(4) 0.3637(2) 0.0284(7) Uani 1 1 d . . . . .
C5A C 0.0764(2) -0.0092(4) 0.3727(2) 0.0288(7) Uani 1 1 d . . . . .
C6A C 0.1447(2) -0.1160(4) 0.35249(18) 0.0215(6) Uani 1 1 d . . . . .
C6B C 0.6454(2) 0.3898(4) 0.34747(19) 0.0223(6) Uani 1 1 d . . . . .
C7A C 0.18413(19) -0.0845(4) 0.28639(17) 0.0195(6) Uani 1 1 d . . . . .
C7B C 0.68725(19) 0.4161(4) 0.28194(18) 0.0200(6) Uani 1 1 d . . . . .
C8B C 0.6569(2) 0.5454(4) 0.23599(19) 0.0226(6) Uani 1 1 d . . . . .
C8A C 0.1523(2) 0.0491(4) 0.24290(19) 0.0236(6) Uani 1 1 d . . . . .
C9A C 0.0857(2) 0.1538(4) 0.2638(2) 0.0324(8) Uani 1 1 d . . . . .
H9AA H 0.0668 0.2435 0.2343 0.039 Uiso 1 1 calc R U . . .
C9B C 0.5869(2) 0.6491(4) 0.2527(2) 0.0293(7) Uani 1 1 d . . . . .
H9BA H 0.5679 0.7349 0.2210 0.035 Uiso 1 1 calc R U . . .
C10B C 0.5467(2) 0.6252(5) 0.3147(2) 0.0331(8) Uani 1 1 d . . . . .
H10A H 0.5005 0.6939 0.3245 0.040 Uiso 1 1 calc R U . . .
C10A C 0.0481(2) 0.1255(5) 0.3271(2) 0.0357(9) Uani 1 1 d . . . . .
H10B H 0.0038 0.1955 0.3399 0.043 Uiso 1 1 calc R U . . .
C11B C 0.76544(19) 0.3075(4) 0.26540(17) 0.0192(6) Uani 1 1 d . . . . .
H11A H 0.7824 0.2465 0.3108 0.023 Uiso 1 1 calc R U . . .
C11A C 0.26175(19) -0.1912(4) 0.26726(17) 0.0199(6) Uani 1 1 d . . . . .
H11B H 0.2802 -0.2535 0.3121 0.024 Uiso 1 1 calc R U . . .
C12A C 0.34217(19) -0.0850(4) 0.25511(19) 0.0213(6) Uani 1 1 d . . . . .
C12B C 0.84727(19) 0.4103(4) 0.25318(19) 0.0216(6) Uani 1 1 d . . . . .
C13A C 0.3873(2) -0.0084(4) 0.3158(2) 0.0251(7) Uani 1 1 d . . . . .
H13A H 0.3662 -0.0186 0.3610 0.030 Uiso 1 1 calc R U . . .
C13B C 0.8854(2) 0.5042(4) 0.3120(2) 0.0252(7) Uani 1 1 d . . . . .
H13B H 0.8597 0.5051 0.3555 0.030 Uiso 1 1 calc R U . . .
C14B C 0.9613(2) 0.5962(5) 0.3065(2) 0.0311(8) Uani 1 1 d . . . . .
H14A H 0.9861 0.6589 0.3459 0.037 Uiso 1 1 calc R U . . .
C14A C 0.4635(2) 0.0834(4) 0.3099(2) 0.0320(8) Uani 1 1 d . . . . .
H14B H 0.4924 0.1359 0.3508 0.038 Uiso 1 1 calc R U . . .
C15B C 0.9999(2) 0.5940(4) 0.2418(2) 0.0304(8) Uani 1 1 d . . . . .
H15A H 1.0511 0.6545 0.2379 0.036 Uiso 1 1 calc R U . . .
C15A C 0.4958(2) 0.0959(5) 0.2433(2) 0.0338(8) Uani 1 1 d . . . . .
H15B H 0.5480 0.1535 0.2395 0.041 Uiso 1 1 calc R U . . .
C16A C 0.4512(2) 0.0231(5) 0.1822(2) 0.0345(8) Uani 1 1 d . . . . .
H16A H 0.4721 0.0353 0.1370 0.041 Uiso 1 1 calc R U . . .
C16B C 0.9623(2) 0.5016(4) 0.1829(2) 0.0299(8) Uani 1 1 d . . . . .
H16B H 0.9876 0.5022 0.1393 0.036 Uiso 1 1 calc R U . . .
C17B C 0.8864(2) 0.4075(4) 0.1888(2) 0.0256(7) Uani 1 1 d . . . . .
H17A H 0.8623 0.3432 0.1496 0.031 Uiso 1 1 calc R U . . .
C17A C 0.3744(2) -0.0689(4) 0.1881(2) 0.0277(7) Uani 1 1 d . . . . .
H17B H 0.3451 -0.1192 0.1469 0.033 Uiso 1 1 calc R U . . .
C18B C 0.73994(19) 0.1744(4) 0.20929(18) 0.0210(6) Uani 1 1 d . . . . .
C18A C 0.23555(19) -0.3232(4) 0.21072(18) 0.0207(6) Uani 1 1 d . . . . .
C19B C 0.7043(2) 0.1961(4) 0.13545(19) 0.0230(6) Uani 1 1 d . . . . .
C19A C 0.1904(2) -0.3013(4) 0.13907(19) 0.0225(6) Uani 1 1 d . . . . .
C20A C 0.2480(2) -0.4918(4) 0.22017(19) 0.0231(6) Uani 1 1 d . . . . .
C20B C 0.7444(2) 0.0061(4) 0.22158(19) 0.0230(6) Uani 1 1 d . . . . .
C21B C 0.6405(2) -0.0078(4) 0.03874(18) 0.0219(6) Uani 1 1 d . . . . .
C21A C 0.1385(2) -0.5060(4) 0.03926(19) 0.0247(7) Uani 1 1 d . . . . .
C22B C 0.6468(2) 0.0904(5) -0.0223(2) 0.0298(7) Uani 1 1 d . . . . .
H22A H 0.6843 0.1818 -0.0202 0.036 Uiso 1 1 calc R U . . .
C22A C 0.0756(2) -0.4052(5) 0.0011(2) 0.0393(8) Uani 1 1 d . . . . .
H22B H 0.0561 -0.3089 0.0221 0.047 Uiso 1 1 calc R U . . .
C23B C 0.5955(2) 0.0482(5) -0.0869(2) 0.0317(7) Uani 1 1 d . . . . .
H23A H 0.5975 0.1144 -0.1281 0.038 Uiso 1 1 calc R U . . .
C23A C 0.0426(3) -0.4517(6) -0.0691(3) 0.0488(10) Uani 1 1 d . . . . .
H23B H 0.0021 -0.3831 -0.0960 0.059 Uiso 1 1 calc R U . . .
C24A C 0.0681(3) -0.5953(6) -0.0995(2) 0.0463(10) Uani 1 1 d . . . . .
H24A H 0.0436 -0.6262 -0.1460 0.056 Uiso 1 1 calc R U . . .
C24B C 0.5418(2) -0.0895(5) -0.0910(2) 0.0364(8) Uani 1 1 d . . . . .
H24B H 0.5084 -0.1171 -0.1346 0.044 Uiso 1 1 calc R U . . .
C25A C 0.1310(3) -0.6956(6) -0.0606(2) 0.0458(10) Uani 1 1 d . . . . .
H25A H 0.1492 -0.7928 -0.0816 0.055 Uiso 1 1 calc R U . . .
C25B C 0.5383(3) -0.1865(6) -0.0294(2) 0.0435(9) Uani 1 1 d . . . . .
H25B H 0.5023 -0.2799 -0.0320 0.052 Uiso 1 1 calc R U . . .
C26A C 0.1668(2) -0.6522(5) 0.0095(2) 0.0370(8) Uani 1 1 d . . . . .
H26A H 0.2086 -0.7194 0.0358 0.044 Uiso 1 1 calc R U . . .
C26B C 0.5876(2) -0.1468(5) 0.0359(2) 0.0337(8) Uani 1 1 d . . . . .
H26B H 0.5850 -0.2126 0.0771 0.040 Uiso 1 1 calc R U . . .
C27B C 0.7778(3) -0.0896(4) 0.2881(2) 0.0318(8) Uani 1 1 d . . . . .
H27A H 0.7993 -0.0142 0.3263 0.048 Uiso 1 1 calc R U . . .
H27B H 0.7308 -0.1552 0.3037 0.048 Uiso 1 1 calc R U . . .
H27C H 0.8248 -0.1613 0.2771 0.048 Uiso 1 1 calc R U . . .
C27A C 0.2899(3) -0.5880(5) 0.2837(2) 0.0357(9) Uani 1 1 d . . . . .
H27D H 0.3110 -0.5130 0.3222 0.054 Uiso 1 1 calc R U . . .
H27E H 0.2473 -0.6621 0.3006 0.054 Uiso 1 1 calc R U . . .
H27F H 0.3384 -0.6511 0.2691 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2509(2) 0.1643(7) 0.5012(3) 0.0532(15) Uani 1 1 d . . . . .
H29C H 0.2754 0.0950 0.5415 0.064 Uiso 1 1 calc R U . . .
H29A H 0.2285 0.0916 0.4614 0.064 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
Cl1 C28 1.749(4) . ?
Cl2 C28 1.748(4) . ?
N1B N2B 1.368(4) . ?
N1B C19B 1.382(4) . ?
N1B C21B 1.435(4) . ?
N1A N2A 1.372(4) . ?
N1A C19A 1.381(4) . ?
N1A C21A 1.429(4) . ?
N2B C20B 1.344(4) . ?
N2A C20A 1.341(4) . ?
O1A C8A 1.363(4) . ?
O1B C8B 1.366(4) . ?
O2A C19A 1.258(4) . ?
O2B C19B 1.264(4) . ?
C1B C2B 1.373(5) . ?
C1B C6B 1.429(5) . ?
C1A C2A 1.371(5) . ?
C1A C6A 1.427(5) . ?
C2A C3A 1.416(6) . ?
C2B C3B 1.412(6) . ?
C3A C4A 1.354(6) . ?
C3B C4B 1.362(6) . ?
C4A C5A 1.413(6) . ?
C4B C5B 1.418(6) . ?
C5B C10B 1.412(5) . ?
C5B C6B 1.430(5) . ?
C5A C10A 1.411(6) . ?
C5A C6A 1.432(5) . ?
C6A C7A 1.440(4) . ?
C6B C7B 1.443(5) . ?
C7A C8A 1.396(4) . ?
C7A C11A 1.536(4) . ?
C7B C8B 1.389(4) . ?
C7B C11B 1.537(4) . ?
C8B C9B 1.417(4) . ?
C8A C9A 1.407(5) . ?
C9A C10A 1.376(6) . ?
C9B C10B 1.368(6) . ?
C11B C18B 1.510(4) . ?
C11B C12B 1.536(4) . ?
C11A C18A 1.511(4) . ?
C11A C12A 1.532(4) . ?
C12A C17A 1.386(5) . ?
C12A C13A 1.391(5) . ?
C12B C17B 1.387(5) . ?
C12B C13B 1.395(5) . ?
C13A C14A 1.392(5) . ?
C13B C14B 1.387(5) . ?
C14B C15B 1.388(6) . ?
C14A C15A 1.377(6) . ?
C15B C16B 1.386(6) . ?
C15A C16A 1.381(6) . ?
C16A C17A 1.400(5) . ?
C16B C17B 1.398(5) . ?
C18B C20B 1.375(5) . ?
C18B C19B 1.419(5) . ?
C18A C20A 1.380(5) . ?
C18A C19A 1.431(5) . ?
C20A C27A 1.487(5) . ?
C20B C27B 1.489(5) . ?
C21B C26B 1.378(5) . ?
C21B C22B 1.388(5) . ?
C21A C22A 1.387(5) . ?
C21A C26A 1.388(5) . ?
C22B C23B 1.392(5) . ?
C22A C23A 1.387(6) . ?
C23B C24B 1.375(5) . ?
C23A C24A 1.361(7) . ?
C24A C25A 1.391(7) . ?
C24B C25B 1.384(6) . ?
C25A C26A 1.389(6) . ?
C25B C26B 1.384(5) . ?

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
N2B N1B C19B 108.7(3) . . ?
N2B N1B C21B 121.6(3) . . ?
C19B N1B C21B 128.4(3) . . ?
N2A N1A C19A 109.2(3) . . ?
N2A N1A C21A 121.8(3) . . ?
C19A N1A C21A 128.5(3) . . ?
C20B N2B N1B 108.6(3) . . ?
C20A N2A N1A 108.4(3) . . ?
C2B C1B C6B 121.5(3) . . ?
C2A C1A C6A 121.8(3) . . ?
C1A C2A C3A 120.6(4) . . ?
C1B C2B C3B 121.2(4) . . ?
C4A C3A C2A 119.1(4) . . ?
C4B C3B C2B 118.8(4) . . ?
C3A C4A C5A 122.1(4) . . ?
C3B C4B C5B 121.9(3) . . ?
C10B C5B C4B 120.6(3) . . ?
C10B C5B C6B 119.5(3) . . ?
C4B C5B C6B 119.8(4) . . ?
C10A C5A C4A 120.9(3) . . ?
C10A C5A C6A 119.4(3) . . ?
C4A C5A C6A 119.7(4) . . ?
C1A C6A C5A 116.7(3) . . ?
C1A C6A C7A 123.4(3) . . ?
C5A C6A C7A 119.9(3) . . ?
C1B C6B C5B 116.8(3) . . ?
C1B C6B C7B 123.4(3) . . ?
C5B C6B C7B 119.8(3) . . ?
C8A C7A C6A 118.0(3) . . ?
C8A C7A C11A 121.8(3) . . ?
C6A C7A C11A 120.1(3) . . ?
C8B C7B C6B 118.1(3) . . ?
C8B C7B C11B 121.3(3) . . ?
C6B C7B C11B 120.5(3) . . ?
O1B C8B C7B 122.8(3) . . ?
O1B C8B C9B 116.0(3) . . ?
C7B C8B C9B 121.2(3) . . ?
O1A C8A C7A 122.5(3) . . ?
O1A C8A C9A 116.1(3) . . ?
C7A C8A C9A 121.4(3) . . ?
C10A C9A C8A 121.0(3) . . ?
C10B C9B C8B 121.1(3) . . ?
C9B C10B C5B 120.2(3) . . ?
C9A C10A C5A 120.2(3) . . ?
C18B C11B C12B 115.7(3) . . ?
C18B C11B C7B 113.2(2) . . ?
C12B C11B C7B 112.5(2) . . ?
C18A C11A C12A 116.5(3) . . ?
C18A C11A C7A 113.6(2) . . ?
C12A C11A C7A 111.8(3) . . ?
C17A C12A C13A 118.8(3) . . ?
C17A C12A C11A 123.5(3) . . ?
C13A C12A C11A 117.6(3) . . ?
C17B C12B C13B 119.5(3) . . ?
C17B C12B C11B 123.4(3) . . ?
C13B C12B C11B 117.0(3) . . ?
C12A C13A C14A 121.1(3) . . ?
C14B C13B C12B 120.8(3) . . ?
C13B C14B C15B 119.6(3) . . ?
C15A C14A C13A 119.6(3) . . ?
C16B C15B C14B 120.0(3) . . ?
C14A C15A C16A 120.2(3) . . ?
C15A C16A C17A 120.2(4) . . ?
C15B C16B C17B 120.3(3) . . ?
C12B C17B C16B 119.8(3) . . ?
C12A C17A C16A 120.1(3) . . ?
C20B C18B C19B 106.6(3) . . ?
C20B C18B C11B 125.7(3) . . ?
C19B C18B C11B 127.7(3) . . ?
C20A C18A C19A 106.5(3) . . ?
C20A C18A C11A 125.7(3) . . ?
C19A C18A C11A 127.8(3) . . ?
O2B C19B N1B 122.2(3) . . ?
O2B C19B C18B 131.4(3) . . ?
N1B C19B C18B 106.4(3) . . ?
O2A C19A N1A 123.0(3) . . ?
O2A C19A C18A 131.0(3) . . ?
N1A C19A C18A 105.9(3) . . ?
N2A C20A C18A 109.9(3) . . ?
N2A C20A C27A 119.3(3) . . ?
C18A C20A C27A 130.8(3) . . ?
N2B C20B C18B 109.6(3) . . ?
N2B C20B C27B 119.6(3) . . ?
C18B C20B C27B 130.7(3) . . ?
C26B C21B C22B 121.7(3) . . ?
C26B C21B N1B 119.2(3) . . ?
C22B C21B N1B 119.1(3) . . ?
C22A C21A C26A 121.6(4) . . ?
C22A C21A N1A 119.6(3) . . ?
C26A C21A N1A 118.7(3) . . ?
C21B C22B C23B 118.1(3) . . ?
C21A C22A C23A 118.3(4) . . ?
C24B C23B C22B 121.2(3) . . ?
C24A C23A C22A 121.5(4) . . ?
C23A C24A C25A 119.6(4) . . ?
C23B C24B C25B 119.2(3) . . ?
C26A C25A C24A 120.7(4) . . ?
C26B C25B C24B 121.1(3) . . ?
C21A C26A C25A 118.2(4) . . ?
C21B C26B C25B 118.6(3) . . ?
Cl2 C28 Cl1 114.0(3) . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.074

