# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1880766'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H60 Br6 Cl2 O10'
_chemical_formula_weight         1407.37

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.3663(5)
_cell_length_b                   19.9827(7)
_cell_length_c                   22.6075(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5586.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14975
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      26.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.463
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            26875
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11368
_reflns_number_gt                6936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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-2017/1 (Sheldrick, 2017)'
_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)+(0.1077P)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 2098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11368
_refine_ls_number_parameters     644
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_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
Br1 Br 0.84727(14) 0.40954(8) 0.84077(6) 0.0600(5) Uani 1 1 d . . . . .
Br2 Br 1.01583(15) 0.55961(9) 0.39289(7) 0.0675(5) Uani 1 1 d . . . . .
Br3 Br 0.10225(12) 0.34723(8) 0.76795(6) 0.0512(4) Uani 1 1 d . . . . .
Br4 Br 0.66822(14) 0.30472(8) 0.35745(7) 0.0583(4) Uani 1 1 d . . . . .
Br5 Br 0.17524(18) 0.72014(12) 0.75616(10) 0.0962(8) Uani 1 1 d . . . . .
Br6 Br 0.2029(3) 0.45017(14) 0.31349(10) 0.1229(11) Uani 1 1 d . U . . .
Cl1 Cl 0.5065(4) 0.5086(2) 0.67041(17) 0.0673(11) Uani 1 1 d . . . . .
Cl2 Cl 0.5902(4) 0.5036(3) 0.48690(18) 0.0808(14) Uani 1 1 d . . . . .
O1 O 0.5953(8) 0.7064(5) 0.7084(4) 0.053(3) Uani 1 1 d . . . . .
O2 O 0.4556(7) 0.7123(5) 0.4765(4) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.8537(8) 0.5237(5) 0.7460(4) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.8282(7) 0.6428(4) 0.5249(3) 0.038(2) Uani 1 1 d . . . . .
O5 O 0.5872(8) 0.3088(5) 0.6978(4) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.8843(7) 0.3953(4) 0.5312(4) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.2281(8) 0.3870(5) 0.6420(4) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.4952(8) 0.2863(4) 0.4666(4) 0.046(2) Uani 1 1 d . . . . .
O9 O 0.1677(10) 0.6337(5) 0.6408(4) 0.064(3) Uani 1 1 d . . . . .
O10 O 0.2867(9) 0.4917(5) 0.4422(4) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.4148(11) 0.7041(6) 0.5771(6) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.4462(11) 0.7021(6) 0.6357(6) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.393584 0.698523 0.666155 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5568(11) 0.7053(6) 0.6497(6) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.6352(10) 0.7131(6) 0.6054(6) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.6019(11) 0.7152(6) 0.5476(6) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.654060 0.720404 0.517127 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4931(11) 0.7099(6) 0.5329(5) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.7535(10) 0.7176(6) 0.6215(6) 0.035(3) Uani 1 1 d . . . . .
H7A H 0.762007 0.742523 0.659067 0.042 Uiso 1 1 calc R U . . .
H7B H 0.793401 0.741997 0.590200 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8002(9) 0.6460(6) 0.6283(5) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.8053(10) 0.6164(6) 0.6824(5) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.785028 0.641382 0.716363 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8389(10) 0.5517(6) 0.6893(5) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.8746(9) 0.5146(6) 0.6411(5) 0.033(3) Uani 1 1 d . . . . .
C12 C 0.8739(10) 0.5444(6) 0.5847(5) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.899122 0.520338 0.551215 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8357(11) 0.6097(5) 0.5787(5) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.9114(10) 0.4409(6) 0.6473(6) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.974508 0.432710 0.621330 0.047 Uiso 1 1 calc R U . . .
H14B H 0.933647 0.432123 0.688619 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8216(11) 0.3946(6) 0.6306(6) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.7504(11) 0.3733(6) 0.6716(6) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.759045 0.387929 0.711352 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6633(11) 0.3302(6) 0.6580(5) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.6504(11) 0.3060(6) 0.5990(5) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.7239(11) 0.3279(6) 0.5577(6) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.716181 0.312977 0.517988 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8100(11) 0.3714(6) 0.5713(5) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.5589(11) 0.2611(6) 0.5839(6) 0.043(3) Uani 1 1 d . . . . .
H21A H 0.545109 0.230747 0.617609 0.051 Uiso 1 1 calc R U . . .
H21B H 0.579634 0.233264 0.549485 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4532(11) 0.2991(6) 0.5689(6) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.3889(11) 0.3232(6) 0.6131(6) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.405648 0.313451 0.653197 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2990(11) 0.3621(6) 0.5997(5) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.2696(11) 0.3744(6) 0.5413(6) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.3351(11) 0.3489(6) 0.4964(5) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.316150 0.357114 0.456312 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4285(10) 0.3112(6) 0.5090(5) 0.034(3) Uani 1 1 d . . . . .
C28 C 0.1757(11) 0.4193(6) 0.5275(6) 0.041(3) Uani 1 1 d . . . . .
H28A H 0.114309 0.407673 0.553645 0.050 Uiso 1 1 calc R U . . .
H28B H 0.152585 0.411700 0.486107 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2032(10) 0.4923(7) 0.5356(6) 0.038(3) Uani 1 1 d . . . . .
C30 C 0.1737(11) 0.5282(7) 0.5859(5) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.133298 0.506007 0.615796 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2007(11) 0.5950(7) 0.5944(5) 0.042(3) Uani 1 1 d . . . . .
C32 C 0.2601(11) 0.6305(6) 0.5515(6) 0.040(3) Uani 1 1 d . . . . .
C33 C 0.2881(11) 0.5951(7) 0.4996(6) 0.044(3) Uani 1 1 d . . . . .
H33 H 0.326708 0.617729 0.469279 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2613(10) 0.5294(7) 0.4918(5) 0.040(3) Uani 1 1 d . . . . .
C35 C 0.2969(10) 0.7006(6) 0.5604(7) 0.045(3) Uani 1 1 d . . . . .
H35A H 0.253083 0.721600 0.592002 0.054 Uiso 1 1 calc R U . . .
H35B H 0.285169 0.726308 0.523520 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5309(13) 0.6730(7) 0.7524(6) 0.052(4) Uani 1 1 d . . . . .
H36A H 0.569460 0.673192 0.790252 0.063 Uiso 1 1 calc R U . . .
H36B H 0.517492 0.626761 0.740067 0.063 Uiso 1 1 calc R U . . .
H36C H 0.461737 0.696490 0.756864 0.063 Uiso 1 1 calc R U . . .
C37 C 0.5295(12) 0.7323(8) 0.4319(6) 0.054(4) Uani 1 1 d . . . . .
H37A H 0.494892 0.728269 0.393035 0.064 Uiso 1 1 calc R U . . .
H37B H 0.593606 0.703439 0.433205 0.064 Uiso 1 1 calc R U . . .
H37C H 0.551099 0.778844 0.438503 0.064 Uiso 1 1 calc R U . . .
C38 C 0.7629(12) 0.5251(8) 0.7829(6) 0.048(3) Uani 1 1 d . . . . .
H38A H 0.705135 0.496379 0.766267 0.057 Uiso 1 1 calc R U . . .
H38B H 0.734760 0.571358 0.785918 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7947(14) 0.5002(8) 0.8429(6) 0.058(4) Uani 1 1 d . . . . .
H39A H 0.731389 0.502554 0.869586 0.069 Uiso 1 1 calc R U . . .
H39B H 0.851738 0.529592 0.859240 0.069 Uiso 1 1 calc R U . . .
C40 C 0.8601(11) 0.6087(6) 0.4725(5) 0.043(3) Uani 1 1 d . . . . .
H40A H 0.824490 0.629706 0.437963 0.051 Uiso 1 1 calc R U . . .
H40B H 0.836019 0.561554 0.474707 0.051 Uiso 1 1 calc R U . . .
C41 C 0.9822(11) 0.6108(6) 0.4641(6) 0.045(3) Uani 1 1 d . . . . .
H41A H 1.019032 0.590996 0.498825 0.054 Uiso 1 1 calc R U . . .
H41B H 1.007009 0.657685 0.459648 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5867(13) 0.3392(7) 0.7553(5) 0.046(3) Uani 1 1 d . . . . .
H42A H 0.656608 0.331647 0.774564 0.055 Uiso 1 1 calc R U . . .
H42B H 0.529030 0.319326 0.779293 0.055 Uiso 1 1 calc R U . . .
H42C H 0.574028 0.387405 0.751293 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8670(12) 0.3808(7) 0.4710(6) 0.049(4) Uani 1 1 d . . . . .
H43A H 0.930438 0.394347 0.448024 0.059 Uiso 1 1 calc R U . . .
H43B H 0.803283 0.405267 0.456968 0.059 Uiso 1 1 calc R U . . .
H43C H 0.855014 0.332606 0.466205 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2720(12) 0.4026(7) 0.7000(6) 0.047(3) Uani 1 1 d . . . . .
H44A H 0.239024 0.444895 0.713938 0.056 Uiso 1 1 calc R U . . .
H44B H 0.350697 0.410347 0.695902 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2546(12) 0.3506(8) 0.7456(6) 0.050(4) Uani 1 1 d . . . . .
H45A H 0.299177 0.360853 0.780808 0.060 Uiso 1 1 calc R U . . .
H45B H 0.277401 0.306546 0.729982 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4578(10) 0.2846(6) 0.4085(5) 0.035(3) Uani 1 1 d . . . . .
H46A H 0.446815 0.330650 0.393544 0.042 Uiso 1 1 calc R U . . .
H46B H 0.387968 0.260483 0.406461 0.042 Uiso 1 1 calc R U . . .
C47 C 0.5414(12) 0.2490(7) 0.3716(7) 0.049(4) Uani 1 1 d . . . . .
H47A H 0.509033 0.236216 0.333222 0.058 Uiso 1 1 calc R U . . .
H47B H 0.563941 0.207529 0.392126 0.058 Uiso 1 1 calc R U . . .
C48 C 0.1118(12) 0.6058(7) 0.6863(6) 0.050(4) Uani 1 1 d . . . . .
H48A H 0.159537 0.574797 0.708314 0.060 Uiso 1 1 calc R U . . .
H48B H 0.050308 0.579626 0.670420 0.060 Uiso 1 1 calc R U . . .
C49 C 0.0695(12) 0.6593(7) 0.7281(6) 0.053(4) Uani 1 1 d . . . . .
H49A H 0.035583 0.637039 0.762475 0.064 Uiso 1 1 calc R U . . .
H49B H 0.012431 0.685011 0.707416 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3340(17) 0.5289(8) 0.3950(6) 0.073(3) Uani 1 1 d . U . . .
H50A H 0.405776 0.546390 0.406711 0.087 Uiso 1 1 calc R U . . .
H50B H 0.287140 0.567091 0.383880 0.087 Uiso 1 1 calc R U . . .
C51 C 0.3448(18) 0.4793(9) 0.3430(7) 0.079(3) Uani 1 1 d . U . . .
H51A H 0.386516 0.439710 0.356112 0.095 Uiso 1 1 calc R U . . .
H51B H 0.385415 0.500937 0.310425 0.095 Uiso 1 1 calc R U . . .
C52 C 0.557(2) 0.5342(10) 0.6021(8) 0.100(7) Uani 1 1 d D . . . .
H52A H 0.521827 0.576343 0.589792 0.120 Uiso 1 1 calc R U . . .
H52B H 0.636098 0.542651 0.605388 0.120 Uiso 1 1 calc R U . . .
C53 C 0.537(2) 0.4805(9) 0.5569(7) 0.086(6) Uani 1 1 d D . . . .
H53A H 0.457852 0.472867 0.553298 0.103 Uiso 1 1 calc R U . . .
H53B H 0.570539 0.438129 0.570081 0.103 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
Br1 C39 1.924(16) . ?
Br2 C41 1.953(13) . ?
Br3 C45 1.952(14) . ?
Br4 C47 1.949(14) . ?
Br5 C49 1.895(14) . ?
Br6 C51 1.97(2) . ?
Cl1 C52 1.74(2) . ?
Cl2 C53 1.776(18) . ?
O1 C3 1.408(16) . ?
O1 C36 1.438(16) . ?
O2 C6 1.357(15) . ?
O2 C37 1.419(15) . ?
O3 C38 1.400(16) . ?
O3 C10 1.410(15) . ?
O4 C13 1.388(14) . ?
O4 C40 1.422(14) . ?
O5 C17 1.369(15) . ?
O5 C42 1.436(15) . ?
O6 C20 1.377(15) . ?
O6 C43 1.407(16) . ?
O7 C24 1.390(15) . ?
O7 C44 1.452(16) . ?
O8 C27 1.360(14) . ?
O8 C46 1.393(15) . ?
O9 C48 1.359(15) . ?
O9 C31 1.366(16) . ?
O10 C34 1.386(15) . ?
O10 C50 1.425(17) . ?
C1 C2 1.380(18) . ?
C1 C6 1.397(18) . ?
C1 C35 1.507(18) . ?
C2 C3 1.406(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(18) . ?
C4 C5 1.369(18) . ?
C4 C7 1.511(17) . ?
C5 C6 1.389(19) . ?
C5 H5 0.9500 . ?
C7 C8 1.551(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.361(16) . ?
C8 C13 1.405(16) . ?
C9 C10 1.366(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(17) . ?
C11 C12 1.406(17) . ?
C11 C14 1.549(16) . ?
C12 C13 1.395(17) . ?
C12 H12 0.9500 . ?
C14 C15 1.493(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.348(18) . ?
C15 C20 1.428(18) . ?
C16 C17 1.413(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(17) . ?
C18 C19 1.376(18) . ?
C18 C21 1.484(17) . ?
C19 C20 1.408(18) . ?
C19 H19 0.9500 . ?
C21 C22 1.548(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.365(18) . ?
C22 C27 1.410(17) . ?
C23 C24 1.390(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(18) . ?
C25 C26 1.396(17) . ?
C25 C28 1.501(19) . ?
C26 C27 1.408(18) . ?
C26 H26 0.9500 . ?
C28 C29 1.508(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.395(17) . ?
C29 C34 1.429(18) . ?
C30 C31 1.388(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(18) . ?
C32 C33 1.412(19) . ?
C32 C35 1.487(18) . ?
C33 C34 1.367(19) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.497(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.52(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.479(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.506(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.519(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.54(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.505(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C3 O1 C36 117.2(11) . . ?
C6 O2 C37 117.3(11) . . ?
C38 O3 C10 115.5(10) . . ?
C13 O4 C40 118.9(9) . . ?
C17 O5 C42 117.7(10) . . ?
C20 O6 C43 117.5(10) . . ?
C24 O7 C44 117.6(11) . . ?
C27 O8 C46 118.2(10) . . ?
C48 O9 C31 120.0(10) . . ?
C34 O10 C50 114.6(11) . . ?
C2 C1 C6 119.6(12) . . ?
C2 C1 C35 120.7(12) . . ?
C6 C1 C35 119.7(12) . . ?
C1 C2 C3 119.3(12) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 121.0(13) . . ?
C4 C3 O1 116.0(12) . . ?
C2 C3 O1 122.8(12) . . ?
C5 C4 C3 118.5(12) . . ?
C5 C4 C7 121.3(12) . . ?
C3 C4 C7 120.2(12) . . ?
C4 C5 C6 121.1(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
O2 C6 C5 123.6(12) . . ?
O2 C6 C1 115.9(12) . . ?
C5 C6 C1 120.4(11) . . ?
C4 C7 C8 109.2(9) . . ?
C4 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C4 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C13 118.6(11) . . ?
C9 C8 C7 120.5(10) . . ?
C13 C8 C7 120.9(10) . . ?
C8 C9 C10 121.9(12) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 120.7(11) . . ?
C9 C10 O3 121.2(11) . . ?
C11 C10 O3 117.4(11) . . ?
C10 C11 C12 118.9(11) . . ?
C10 C11 C14 122.0(11) . . ?
C12 C11 C14 119.1(11) . . ?
C13 C12 C11 119.1(11) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
O4 C13 C12 123.6(11) . . ?
O4 C13 C8 115.6(10) . . ?
C12 C13 C8 120.7(10) . . ?
C15 C14 C11 110.4(10) . . ?
C15 C14 H14A 109.6 . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 118.6(12) . . ?
C16 C15 C14 120.6(12) . . ?
C20 C15 C14 120.9(12) . . ?
C15 C16 C17 122.8(13) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
O5 C17 C16 124.9(12) . . ?
O5 C17 C18 115.5(11) . . ?
C16 C17 C18 119.6(12) . . ?
C19 C18 C17 117.0(11) . . ?
C19 C18 C21 122.6(11) . . ?
C17 C18 C21 120.4(11) . . ?
C18 C19 C20 123.2(12) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
O6 C20 C19 125.1(11) . . ?
O6 C20 C15 116.0(11) . . ?
C19 C20 C15 118.8(12) . . ?
C18 C21 C22 113.5(10) . . ?
C18 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 121.1(13) . . ?
C23 C22 C21 120.4(12) . . ?
C27 C22 C21 118.5(12) . . ?
C22 C23 C24 120.2(12) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.0(12) . . ?
C25 C24 O7 115.2(12) . . ?
C23 C24 O7 123.6(11) . . ?
C24 C25 C26 118.3(12) . . ?
C24 C25 C28 120.4(12) . . ?
C26 C25 C28 121.1(12) . . ?
C25 C26 C27 121.6(11) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
O8 C27 C26 123.4(11) . . ?
O8 C27 C22 118.9(12) . . ?
C26 C27 C22 117.7(11) . . ?
C25 C28 C29 112.2(11) . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 115.5(11) . . ?
C30 C29 C28 122.5(12) . . ?
C34 C29 C28 122.0(11) . . ?
C31 C30 C29 123.0(12) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
O9 C31 C30 125.4(11) . . ?
O9 C31 C32 113.5(12) . . ?
C30 C31 C32 120.9(12) . . ?
C31 C32 C33 116.6(12) . . ?
C31 C32 C35 122.7(12) . . ?
C33 C32 C35 120.6(12) . . ?
C34 C33 C32 121.9(12) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 O10 124.8(11) . . ?
C33 C34 C29 122.0(11) . . ?
O10 C34 C29 113.1(11) . . ?
C32 C35 C1 111.9(11) . . ?
C32 C35 H35A 109.2 . . ?
C1 C35 H35A 109.2 . . ?
C32 C35 H35B 109.2 . . ?
C1 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 108.8(12) . . ?
O3 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O3 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 Br1 112.3(10) . . ?
C38 C39 H39A 109.1 . . ?
Br1 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
Br1 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
O4 C40 C41 111.5(11) . . ?
O4 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
O4 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 Br2 107.4(9) . . ?
C40 C41 H41A 110.2 . . ?
Br2 C41 H41A 110.2 . . ?
C40 C41 H41B 110.2 . . ?
Br2 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 C45 115.1(11) . . ?
O7 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
O7 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 Br3 110.2(10) . . ?
C44 C45 H45A 109.6 . . ?
Br3 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
Br3 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O8 C46 C47 107.8(11) . . ?
O8 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
O8 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 Br4 112.0(9) . . ?
C46 C47 H47A 109.2 . . ?
Br4 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
Br4 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O9 C48 C49 110.8(11) . . ?
O9 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 Br5 115.0(10) . . ?
C48 C49 H49A 108.5 . . ?
Br5 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
Br5 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
O10 C50 C51 105.7(13) . . ?
O10 C50 H50A 110.6 . . ?
C51 C50 H50A 110.6 . . ?
O10 C50 H50B 110.6 . . ?
C51 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C50 C51 Br6 111.8(13) . . ?
C50 C51 H51A 109.3 . . ?
Br6 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
Br6 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 Cl1 109.3(14) . . ?
C53 C52 H52A 109.8 . . ?
Cl1 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
Cl1 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C52 C53 Cl2 110.9(13) . . ?
C52 C53 H53A 109.5 . . ?
Cl2 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
Cl2 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(19) . . . . ?
C35 C1 C2 C3 179.9(12) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 C3 O1 177.3(12) . . . . ?
C36 O1 C3 C4 -155.6(11) . . . . ?
C36 O1 C3 C2 29.2(18) . . . . ?
C2 C3 C4 C5 -2.1(19) . . . . ?
O1 C3 C4 C5 -177.4(11) . . . . ?
C2 C3 C4 C7 179.0(12) . . . . ?
O1 C3 C4 C7 3.7(17) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C7 C4 C5 C6 178.9(11) . . . . ?
C37 O2 C6 C5 -10.8(18) . . . . ?
C37 O2 C6 C1 167.0(12) . . . . ?
C4 C5 C6 O2 179.4(11) . . . . ?
C4 C5 C6 C1 1.7(18) . . . . ?
C2 C1 C6 O2 -179.3(11) . . . . ?
C35 C1 C6 O2 0.1(16) . . . . ?
C2 C1 C6 C5 -1.4(17) . . . . ?
C35 C1 C6 C5 178.0(11) . . . . ?
C5 C4 C7 C8 -94.6(14) . . . . ?
C3 C4 C7 C8 84.3(13) . . . . ?
C4 C7 C8 C9 -94.9(13) . . . . ?
C4 C7 C8 C13 83.6(14) . . . . ?
C13 C8 C9 C10 -3.2(19) . . . . ?
C7 C8 C9 C10 175.3(11) . . . . ?
C8 C9 C10 C11 3.4(19) . . . . ?
C8 C9 C10 O3 173.8(11) . . . . ?
C38 O3 C10 C9 57.3(17) . . . . ?
C38 O3 C10 C11 -131.9(12) . . . . ?
C9 C10 C11 C12 -1.1(18) . . . . ?
O3 C10 C11 C12 -172.0(11) . . . . ?
C9 C10 C11 C14 -179.0(11) . . . . ?
O3 C10 C11 C14 10.2(17) . . . . ?
C10 C11 C12 C13 -1.1(17) . . . . ?
C14 C11 C12 C13 176.8(11) . . . . ?
C40 O4 C13 C12 0.5(18) . . . . ?
C40 O4 C13 C8 -178.5(11) . . . . ?
C11 C12 C13 O4 -177.8(11) . . . . ?
C11 C12 C13 C8 1.2(18) . . . . ?
C9 C8 C13 O4 180.0(11) . . . . ?
C7 C8 C13 O4 1.4(16) . . . . ?
C9 C8 C13 C12 0.9(18) . . . . ?
C7 C8 C13 C12 -177.6(11) . . . . ?
C10 C11 C14 C15 97.7(14) . . . . ?
C12 C11 C14 C15 -80.1(14) . . . . ?
C11 C14 C15 C16 -89.5(15) . . . . ?
C11 C14 C15 C20 91.2(14) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C17 179.2(12) . . . . ?
C42 O5 C17 C16 9.0(19) . . . . ?
C42 O5 C17 C18 -170.9(12) . . . . ?
C15 C16 C17 O5 -178.1(13) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
O5 C17 C18 C19 178.4(11) . . . . ?
C16 C17 C18 C19 -1.5(19) . . . . ?
O5 C17 C18 C21 0.4(18) . . . . ?
C16 C17 C18 C21 -179.5(12) . . . . ?
C17 C18 C19 C20 0.9(19) . . . . ?
C21 C18 C19 C20 178.9(12) . . . . ?
C43 O6 C20 C19 6.7(18) . . . . ?
C43 O6 C20 C15 -171.7(11) . . . . ?
C18 C19 C20 O6 -179.0(12) . . . . ?
C18 C19 C20 C15 -0.6(19) . . . . ?
C16 C15 C20 O6 179.3(11) . . . . ?
C14 C15 C20 O6 -1.3(17) . . . . ?
C16 C15 C20 C19 0.8(18) . . . . ?
C14 C15 C20 C19 -179.8(11) . . . . ?
C19 C18 C21 C22 -92.9(16) . . . . ?
C17 C18 C21 C22 85.0(16) . . . . ?
C18 C21 C22 C23 -79.9(15) . . . . ?
C18 C21 C22 C27 96.7(14) . . . . ?
C27 C22 C23 C24 -1.8(18) . . . . ?
C21 C22 C23 C24 174.6(11) . . . . ?
C22 C23 C24 C25 3.2(19) . . . . ?
C22 C23 C24 O7 178.3(11) . . . . ?
C44 O7 C24 C25 -153.7(11) . . . . ?
C44 O7 C24 C23 31.0(16) . . . . ?
C23 C24 C25 C26 -2.4(18) . . . . ?
O7 C24 C25 C26 -177.9(11) . . . . ?
C23 C24 C25 C28 -176.9(11) . . . . ?
O7 C24 C25 C28 7.7(17) . . . . ?
C24 C25 C26 C27 0.3(18) . . . . ?
C28 C25 C26 C27 174.7(11) . . . . ?
C46 O8 C27 C26 -14.9(17) . . . . ?
C46 O8 C27 C22 165.1(11) . . . . ?
C25 C26 C27 O8 -179.1(11) . . . . ?
C25 C26 C27 C22 1.0(18) . . . . ?
C23 C22 C27 O8 179.8(11) . . . . ?
C21 C22 C27 O8 3.3(17) . . . . ?
C23 C22 C27 C26 -0.2(18) . . . . ?
C21 C22 C27 C26 -176.7(10) . . . . ?
C24 C25 C28 C29 76.0(15) . . . . ?
C26 C25 C28 C29 -98.4(14) . . . . ?
C25 C28 C29 C30 -100.1(15) . . . . ?
C25 C28 C29 C34 80.0(15) . . . . ?
C34 C29 C30 C31 -2(2) . . . . ?
C28 C29 C30 C31 178.5(13) . . . . ?
C48 O9 C31 C30 6(2) . . . . ?
C48 O9 C31 C32 -178.4(13) . . . . ?
C29 C30 C31 O9 175.3(13) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
O9 C31 C32 C33 -174.3(12) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
O9 C31 C32 C35 8.5(19) . . . . ?
C30 C31 C32 C35 -175.9(13) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C35 C32 C33 C34 175.8(12) . . . . ?
C32 C33 C34 O10 -179.7(12) . . . . ?
C32 C33 C34 C29 0(2) . . . . ?
C50 O10 C34 C33 -7(2) . . . . ?
C50 O10 C34 C29 173.4(13) . . . . ?
C30 C29 C34 C33 1.4(19) . . . . ?
C28 C29 C34 C33 -178.7(12) . . . . ?
C30 C29 C34 O10 -178.7(11) . . . . ?
C28 C29 C34 O10 1.2(18) . . . . ?
C31 C32 C35 C1 101.3(15) . . . . ?
C33 C32 C35 C1 -75.8(17) . . . . ?
C2 C1 C35 C32 -89.9(16) . . . . ?
C6 C1 C35 C32 90.7(15) . . . . ?
C10 O3 C38 C39 -174.3(12) . . . . ?
O3 C38 C39 Br1 -60.9(15) . . . . ?
C13 O4 C40 C41 -81.5(14) . . . . ?
O4 C40 C41 Br2 177.8(8) . . . . ?
C24 O7 C44 C45 -98.9(14) . . . . ?
O7 C44 C45 Br3 -70.7(13) . . . . ?
C27 O8 C46 C47 -174.6(10) . . . . ?
O8 C46 C47 Br4 -74.2(12) . . . . ?
C31 O9 C48 C49 -171.7(13) . . . . ?
O9 C48 C49 Br5 -52.8(17) . . . . ?
C34 O10 C50 C51 -174.6(13) . . . . ?
O10 C50 C51 Br6 65.7(15) . . . . ?
Cl1 C52 C53 Cl2 -178.6(13) . . . . ?

_refine_diff_density_max         1.868
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1880769'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H62 Br6 N2 O10'
_chemical_formula_weight         1390.52

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7192(7)
_cell_length_b                   11.9722(6)
_cell_length_c                   22.1105(16)
_cell_angle_alpha                94.870(7)
_cell_angle_beta                 102.695(7)
_cell_angle_gamma                97.465(7)
_cell_volume                     2980.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11140
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.096
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28910
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13556
_reflns_number_gt                6774
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1594P)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_number_reflns         13556
_refine_ls_number_parameters     664
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.3121
_refine_ls_wR_factor_gt          0.2517
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.161
_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
Br1 Br -0.10179(13) 0.51322(14) 0.55515(7) 0.0984(5) Uani 1 1 d . U . . .
Br2 Br 0.74798(10) 0.42966(14) 0.86640(6) 0.0898(5) Uani 1 1 d . . . . .
Br3 Br -0.36242(8) -0.03444(8) 0.56956(5) 0.0562(3) Uani 1 1 d . . . . .
Br4 Br 0.62623(9) 0.35405(9) 0.61842(6) 0.0661(3) Uani 1 1 d . . . . .
Br5 Br -0.36156(10) -0.16047(14) 0.81764(6) 0.0959(5) Uani 1 1 d . . . . .
Br6 Br 0.34419(8) -0.31758(8) 0.57473(4) 0.0502(3) Uani 1 1 d . . . . .
O1 O 0.0576(5) 0.4505(5) 0.6849(3) 0.0457(13) Uani 1 1 d . U . . .
O2 O 0.5339(5) 0.5535(5) 0.8021(3) 0.0451(14) Uani 1 1 d . . . . .
O3 O -0.1060(4) 0.0769(4) 0.5611(3) 0.0391(12) Uani 1 1 d . . . . .
O4 O 0.3732(5) 0.2449(4) 0.6306(3) 0.0428(13) Uani 1 1 d . . . . .
O5 O -0.1324(4) -0.0872(5) 0.7709(2) 0.0417(13) Uani 1 1 d . . . . .
O6 O 0.2374(4) -0.1604(4) 0.6625(2) 0.0373(12) Uani 1 1 d . . . . .
O7 O 0.0083(4) 0.1766(4) 0.9699(3) 0.0388(12) Uani 1 1 d . . . . .
O8 O 0.2930(4) -0.1151(4) 0.8944(3) 0.0397(12) Uani 1 1 d . . . . .
O9 O 0.1637(5) 0.5816(5) 0.9178(3) 0.0442(14) Uani 1 1 d . . . . .
O10 O 0.4659(5) 0.2674(4) 0.9802(3) 0.0413(13) Uani 1 1 d . . . . .
N1 N 0.4296(11) 0.0852(12) 0.7743(6) 0.107(4) Uani 1 1 d . . . . .
N2 N 0.3168(10) 0.3249(9) 0.3591(5) 0.082(3) Uani 1 1 d . . . . .
C1 C 0.3340(7) 0.5575(6) 0.8043(3) 0.0322(16) Uani 1 1 d . . . . .
C2 C 0.2143(6) 0.5325(6) 0.7750(3) 0.0325(16) Uani 1 1 d . . . . .
H2 H 0.156799 0.549254 0.797275 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1779(7) 0.4827(6) 0.7128(4) 0.0365(17) Uani 1 1 d . . . . .
C4 C 0.2569(6) 0.4558(6) 0.6790(4) 0.0328(16) Uani 1 1 d . . . . .
C5 C 0.3784(7) 0.4825(6) 0.7084(4) 0.0356(17) Uani 1 1 d . . . . .
H5 H 0.435323 0.468057 0.685223 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4167(7) 0.5294(6) 0.7705(4) 0.0368(17) Uani 1 1 d . . . . .
C7 C 0.2201(6) 0.4043(6) 0.6118(3) 0.0331(16) Uani 1 1 d . . . . .
H7A H 0.288637 0.417839 0.592537 0.040 Uiso 1 1 calc R U . . .
H7B H 0.157043 0.443349 0.589327 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1753(7) 0.2776(6) 0.6031(3) 0.0345(16) Uani 1 1 d . . . . .
C9 C 0.0553(7) 0.2367(6) 0.5861(3) 0.0345(17) Uani 1 1 d . . . . .
H9 H 0.000570 0.288829 0.578906 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0131(6) 0.1218(6) 0.5794(3) 0.0323(16) Uani 1 1 d . . . . .
C11 C 0.0916(6) 0.0436(6) 0.5890(3) 0.0311(15) Uani 1 1 d . . . . .
C12 C 0.2109(6) 0.0840(6) 0.6054(4) 0.0357(17) Uani 1 1 d . . . . .
H12 H 0.265720 0.031872 0.611896 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2532(6) 0.2007(7) 0.6126(3) 0.0339(16) Uani 1 1 d . . . . .
C14 C 0.0471(6) -0.0831(6) 0.5881(3) 0.0297(15) Uani 1 1 d . . . . .
H14A H -0.034566 -0.102638 0.561992 0.036 Uiso 1 1 calc R U . . .
H14B H 0.098316 -0.129073 0.569803 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0494(6) -0.1089(6) 0.6532(4) 0.0316(15) Uani 1 1 d . . . . .
C16 C -0.0456(6) -0.0905(6) 0.6804(3) 0.0337(16) Uani 1 1 d . . . . .
H16 H -0.112058 -0.064450 0.656000 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0456(6) -0.1088(6) 0.7410(3) 0.0322(16) Uani 1 1 d . . . . .
C18 C 0.0504(6) -0.1525(6) 0.7773(3) 0.0301(15) Uani 1 1 d . . . . .
C19 C 0.1450(6) -0.1688(6) 0.7511(3) 0.0311(15) Uani 1 1 d . . . . .
H19 H 0.211312 -0.195319 0.775418 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1460(6) -0.1477(6) 0.6904(3) 0.0303(15) Uani 1 1 d . . . . .
C21 C 0.0518(6) -0.1753(6) 0.8438(3) 0.0321(16) Uani 1 1 d . . . . .
H21A H -0.029967 -0.202076 0.846931 0.038 Uiso 1 1 calc R U . . .
H21B H 0.099496 -0.236383 0.854416 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1026(6) -0.0712(6) 0.8903(3) 0.0315(15) Uani 1 1 d . . . . .
C23 C 0.0298(6) 0.0021(6) 0.9098(3) 0.0324(16) Uani 1 1 d . . . . .
H23 H -0.053504 -0.015928 0.894537 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0771(6) 0.1023(6) 0.9516(4) 0.0329(16) Uani 1 1 d . . . . .
C25 C 0.1992(6) 0.1283(6) 0.9736(3) 0.0356(17) Uani 1 1 d . . . . .
C26 C 0.2712(6) 0.0569(6) 0.9556(3) 0.0318(16) Uani 1 1 d . . . . .
H26 H 0.354396 0.074807 0.971598 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2251(6) -0.0415(6) 0.9143(3) 0.0318(16) Uani 1 1 d . . . . .
C28 C 0.2542(7) 0.2374(6) 1.0184(3) 0.0327(16) Uani 1 1 d . . . . .
H28A H 0.197031 0.258621 1.042685 0.039 Uiso 1 1 calc R U . . .
H28B H 0.326039 0.223552 1.048142 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2859(6) 0.3324(6) 0.9824(3) 0.0311(15) Uani 1 1 d . . . . .
C30 C 0.2083(7) 0.4119(6) 0.9675(3) 0.0339(16) Uani 1 1 d . . . . .
H30 H 0.136845 0.406286 0.981479 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2362(7) 0.4994(6) 0.9322(3) 0.0350(17) Uani 1 1 d . . . . .
C32 C 0.3428(7) 0.5124(6) 0.9131(3) 0.0337(16) Uani 1 1 d . . . . .
C33 C 0.4172(7) 0.4328(6) 0.9269(3) 0.0347(16) Uani 1 1 d . . . . .
H33 H 0.487386 0.437443 0.911831 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3914(7) 0.3443(7) 0.9630(4) 0.0367(17) Uani 1 1 d . . . . .
C35 C 0.3697(7) 0.6025(6) 0.8730(4) 0.0362(17) Uani 1 1 d . . . . .
H35A H 0.455533 0.631653 0.884655 0.043 Uiso 1 1 calc R U . . .
H35B H 0.326865 0.666401 0.880550 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0164(10) 0.5343(11) 0.6861(6) 0.083(3) Uani 1 1 d . U . . .
H36A H 0.014995 0.588163 0.724489 0.099 Uiso 1 1 calc R U . . .
H36B H -0.096602 0.497870 0.687311 0.099 Uiso 1 1 calc R U . . .
C37 C -0.0250(12) 0.6005(11) 0.6281(8) 0.109(4) Uani 1 1 d . U . . .
H37A H 0.055934 0.631048 0.624948 0.131 Uiso 1 1 calc R U . . .
H37B H -0.067123 0.665626 0.633961 0.131 Uiso 1 1 calc R U . . .
C38 C 0.6198(8) 0.5328(10) 0.7669(4) 0.060(3) Uani 1 1 d . . . . .
H38A H 0.619941 0.585881 0.734942 0.073 Uiso 1 1 calc R U . . .
H38B H 0.601462 0.454207 0.745629 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7404(8) 0.5508(11) 0.8134(5) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.752139 0.624824 0.839344 0.085 Uiso 1 1 calc R U . . .
H39B H 0.804201 0.551742 0.790486 0.085 Uiso 1 1 calc R U . . .
C40 C -0.1884(7) 0.1530(7) 0.5553(4) 0.0400(18) Uani 1 1 d . . . . .
H40A H -0.165957 0.213345 0.530254 0.048 Uiso 1 1 calc R U . . .
H40B H -0.189786 0.189019 0.597045 0.048 Uiso 1 1 calc R U . . .
C41 C -0.3101(7) 0.0879(8) 0.5233(4) 0.048(2) Uani 1 1 d . . . . .
H41A H -0.308173 0.054926 0.481027 0.058 Uiso 1 1 calc R U . . .
H41B H -0.368334 0.141311 0.518623 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4555(7) 0.1680(7) 0.6305(5) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.454597 0.139258 0.587046 0.058 Uiso 1 1 calc R U . . .
H42B H 0.434060 0.102630 0.652487 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5761(7) 0.2287(9) 0.6627(5) 0.061(3) Uani 1 1 d . . . . .
H43A H 0.633507 0.174483 0.665299 0.074 Uiso 1 1 calc R U . . .
H43B H 0.575590 0.258533 0.705751 0.074 Uiso 1 1 calc R U . . .
C44 C -0.2364(7) -0.0583(8) 0.7344(4) 0.046(2) Uani 1 1 d . . . . .
H44A H -0.278149 -0.123294 0.703313 0.056 Uiso 1 1 calc R U . . .
H44B H -0.216589 0.006764 0.711845 0.056 Uiso 1 1 calc R U . . .
C45 C -0.3139(8) -0.0277(10) 0.7770(4) 0.058(3) Uani 1 1 d . . . . .
H45A H -0.385093 -0.001739 0.752791 0.069 Uiso 1 1 calc R U . . .
H45B H -0.270388 0.035054 0.809181 0.069 Uiso 1 1 calc R U . . .
C46 C 0.3306(6) -0.2135(7) 0.6954(4) 0.0409(19) Uani 1 1 d . . . . .
H46A H 0.298573 -0.288746 0.705114 0.049 Uiso 1 1 calc R U . . .
H46B H 0.372052 -0.166224 0.734977 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4152(7) -0.2259(8) 0.6525(4) 0.049(2) Uani 1 1 d . . . . .
H47A H 0.483007 -0.259645 0.674599 0.059 Uiso 1 1 calc R U . . .
H47B H 0.446448 -0.149468 0.643911 0.059 Uiso 1 1 calc R U . . .
C48 C -0.1171(7) 0.1434(7) 0.9505(5) 0.051(2) Uani 1 1 d . . . . .
H48A H -0.156406 0.197324 0.971297 0.061 Uiso 1 1 calc R U . . .
H48B H -0.138418 0.067315 0.961681 0.061 Uiso 1 1 calc R U . . .
H48C H -0.142382 0.142936 0.905161 0.061 Uiso 1 1 calc R U . . .
C49 C 0.4181(7) -0.0787(7) 0.9091(4) 0.044(2) Uani 1 1 d . . . . .
H49A H 0.451049 -0.084766 0.953272 0.053 Uiso 1 1 calc R U . . .
H49B H 0.434430 0.000323 0.901055 0.053 Uiso 1 1 calc R U . . .
H49C H 0.454629 -0.126782 0.883138 0.053 Uiso 1 1 calc R U . . .
C50 C 0.0654(9) 0.5781(8) 0.9435(5) 0.059(3) Uani 1 1 d . . . . .
H50A H 0.088972 0.568878 0.987965 0.070 Uiso 1 1 calc R U . . .
H50B H 0.005472 0.513944 0.921979 0.070 Uiso 1 1 calc R U . . .
H50C H 0.032518 0.648861 0.938812 0.070 Uiso 1 1 calc R U . . .
C51 C 0.5687(7) 0.2676(7) 0.9569(4) 0.047(2) Uani 1 1 d . . . . .
H51A H 0.621034 0.340089 0.971345 0.056 Uiso 1 1 calc R U . . .
H51B H 0.546537 0.257112 0.911125 0.056 Uiso 1 1 calc R U . . .
H51C H 0.610049 0.205555 0.971896 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3476(13) 0.1180(12) 0.7752(6) 0.085(4) Uani 1 1 d . . . . .
C53 C 0.2380(12) 0.1621(12) 0.7789(7) 0.102(5) Uani 1 1 d . . . . .
H53A H 0.257034 0.233569 0.806679 0.122 Uiso 1 1 calc R U . . .
H53B H 0.187068 0.106779 0.795385 0.122 Uiso 1 1 calc R U . . .
H53C H 0.196622 0.175307 0.737172 0.122 Uiso 1 1 calc R U . . .
C54 C 0.3381(10) 0.3340(9) 0.4106(6) 0.066(3) Uani 1 1 d . . . . .
C55 C 0.3654(12) 0.3481(12) 0.4794(6) 0.086(4) Uani 1 1 d . . . . .
H55A H 0.314016 0.290137 0.493867 0.104 Uiso 1 1 calc R U . . .
H55B H 0.352048 0.423605 0.494447 0.104 Uiso 1 1 calc R U . . .
H55C H 0.448371 0.340016 0.495691 0.104 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
Br1 C37 1.826(17) . ?
Br2 C39 1.940(12) . ?
Br3 C41 1.965(8) . ?
Br4 C43 1.957(10) . ?
Br5 C45 1.969(10) . ?
Br6 C47 1.916(10) . ?
O1 C3 1.398(9) . ?
O1 C36 1.411(12) . ?
O2 C6 1.378(9) . ?
O2 C38 1.435(10) . ?
O3 C10 1.385(9) . ?
O3 C40 1.405(8) . ?
O4 C13 1.394(9) . ?
O4 C42 1.417(9) . ?
O5 C17 1.369(9) . ?
O5 C44 1.408(9) . ?
O6 C20 1.368(8) . ?
O6 C46 1.426(8) . ?
O7 C24 1.369(9) . ?
O7 C48 1.429(9) . ?
O8 C27 1.368(9) . ?
O8 C49 1.430(9) . ?
O9 C50 1.390(10) . ?
O9 C31 1.393(9) . ?
O10 C34 1.370(9) . ?
O10 C51 1.411(10) . ?
N1 C52 1.088(14) . ?
N2 C54 1.103(13) . ?
C1 C2 1.391(10) . ?
C1 C6 1.404(10) . ?
C1 C35 1.515(11) . ?
C2 C3 1.402(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(10) . ?
C4 C5 1.411(11) . ?
C4 C7 1.506(11) . ?
C5 C6 1.391(11) . ?
C5 H5 0.9500 . ?
C7 C8 1.521(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.375(10) . ?
C8 C9 1.384(10) . ?
C9 C10 1.384(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(10) . ?
C11 C12 1.375(10) . ?
C11 C14 1.536(10) . ?
C12 C13 1.404(11) . ?
C12 H12 0.9500 . ?
C14 C15 1.492(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.403(10) . ?
C15 C16 1.409(10) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(9) . ?
C18 C19 1.387(10) . ?
C18 C21 1.516(9) . ?
C19 C20 1.388(10) . ?
C19 H19 0.9500 . ?
C21 C22 1.512(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.404(10) . ?
C22 C23 1.405(10) . ?
C23 C24 1.419(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(10) . ?
C25 C26 1.371(11) . ?
C25 C28 1.544(10) . ?
C26 C27 1.396(11) . ?
C26 H26 0.9500 . ?
C28 C29 1.497(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.390(11) . ?
C29 C30 1.410(10) . ?
C30 C31 1.407(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(11) . ?
C32 C33 1.382(10) . ?
C32 C35 1.499(10) . ?
C33 C34 1.420(10) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.56(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.531(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.494(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.500(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.527(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.466(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.475(16) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
C3 O1 C36 117.3(7) . . ?
C6 O2 C38 116.7(6) . . ?
C10 O3 C40 117.8(6) . . ?
C13 O4 C42 117.7(6) . . ?
C17 O5 C44 117.0(6) . . ?
C20 O6 C46 116.8(5) . . ?
C24 O7 C48 117.0(6) . . ?
C27 O8 C49 117.0(6) . . ?
C50 O9 C31 116.9(6) . . ?
C34 O10 C51 119.6(6) . . ?
C2 C1 C6 118.3(7) . . ?
C2 C1 C35 119.0(7) . . ?
C6 C1 C35 122.3(7) . . ?
C1 C2 C3 120.6(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 O1 117.6(7) . . ?
C4 C3 C2 121.9(7) . . ?
O1 C3 C2 120.3(7) . . ?
C3 C4 C5 117.6(7) . . ?
C3 C4 C7 122.9(7) . . ?
C5 C4 C7 119.4(7) . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O2 C6 C5 124.0(7) . . ?
O2 C6 C1 116.0(7) . . ?
C5 C6 C1 120.0(7) . . ?
C4 C7 C8 114.0(6) . . ?
C4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 118.3(7) . . ?
C13 C8 C7 120.7(7) . . ?
C9 C8 C7 121.0(6) . . ?
C10 C9 C8 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 O3 123.7(6) . . ?
C9 C10 C11 120.2(7) . . ?
O3 C10 C11 116.1(6) . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 C14 120.3(6) . . ?
C10 C11 C14 121.2(6) . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 O4 116.8(7) . . ?
C8 C13 C12 120.3(7) . . ?
O4 C13 C12 122.9(6) . . ?
C15 C14 C11 109.3(6) . . ?
C15 C14 H14A 109.8 . . ?
C11 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C11 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C20 C15 C16 117.3(7) . . ?
C20 C15 C14 122.4(6) . . ?
C16 C15 C14 120.3(6) . . ?
C17 C16 C15 122.5(7) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
O5 C17 C16 125.2(6) . . ?
O5 C17 C18 115.2(6) . . ?
C16 C17 C18 119.6(7) . . ?
C19 C18 C17 118.1(6) . . ?
C19 C18 C21 121.1(6) . . ?
C17 C18 C21 120.8(6) . . ?
C18 C19 C20 122.0(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
O6 C20 C19 124.7(6) . . ?
O6 C20 C15 114.9(6) . . ?
C19 C20 C15 120.4(6) . . ?
C22 C21 C18 112.4(6) . . ?
C22 C21 H21A 109.1 . . ?
C18 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C18 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 117.1(7) . . ?
C27 C22 C21 121.2(7) . . ?
C23 C22 C21 121.7(6) . . ?
C22 C23 C24 122.0(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
O7 C24 C25 118.2(7) . . ?
O7 C24 C23 123.1(6) . . ?
C25 C24 C23 118.7(7) . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 C28 119.7(7) . . ?
C24 C25 C28 120.3(7) . . ?
C25 C26 C27 121.5(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
O8 C27 C26 123.9(6) . . ?
O8 C27 C22 115.4(7) . . ?
C26 C27 C22 120.7(7) . . ?
C29 C28 C25 110.3(6) . . ?
C29 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C25 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C34 C29 C30 118.8(6) . . ?
C34 C29 C28 121.2(6) . . ?
C30 C29 C28 120.1(7) . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
O9 C31 C32 116.5(6) . . ?
O9 C31 C30 122.3(7) . . ?
C32 C31 C30 121.1(7) . . ?
C33 C32 C31 118.1(6) . . ?
C33 C32 C35 120.7(7) . . ?
C31 C32 C35 120.9(6) . . ?
C32 C33 C34 121.7(7) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
O10 C34 C29 116.8(6) . . ?
O10 C34 C33 123.3(7) . . ?
C29 C34 C33 119.9(7) . . ?
C32 C35 C1 111.7(6) . . ?
C32 C35 H35A 109.3 . . ?
C1 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
C1 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O1 C36 C37 111.7(10) . . ?
O1 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
O1 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 Br1 113.1(9) . . ?
C36 C37 H37A 109.0 . . ?
Br1 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
Br1 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O2 C38 C39 106.9(8) . . ?
O2 C38 H38A 110.4 . . ?
C39 C38 H38A 110.4 . . ?
O2 C38 H38B 110.4 . . ?
C39 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 Br2 109.7(7) . . ?
C38 C39 H39A 109.7 . . ?
Br2 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
Br2 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O3 C40 C41 108.7(7) . . ?
O3 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 Br3 113.0(5) . . ?
C40 C41 H41A 109.0 . . ?
Br3 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
Br3 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O4 C42 C43 108.6(7) . . ?
O4 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O4 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43 Br4 111.6(7) . . ?
C42 C43 H43A 109.3 . . ?
Br4 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
Br4 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O5 C44 C45 108.2(7) . . ?
O5 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
O5 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C44 C45 Br5 109.9(7) . . ?
C44 C45 H45A 109.7 . . ?
Br5 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
Br5 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O6 C46 C47 106.5(6) . . ?
O6 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
O6 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C46 C47 Br6 113.9(6) . . ?
C46 C47 H47A 108.8 . . ?
Br6 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
Br6 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
O7 C48 H48A 109.5 . . ?
O7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 H50A 109.5 . . ?
O9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O10 C51 H51A 109.5 . . ?
O10 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O10 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 C53 178.0(14) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 C55 178.8(13) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(10) . . . . ?
C35 C1 C2 C3 -175.2(6) . . . . ?
C36 O1 C3 C4 -130.2(9) . . . . ?
C36 O1 C3 C2 54.8(11) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C1 C2 C3 O1 175.5(6) . . . . ?
O1 C3 C4 C5 -176.4(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
O1 C3 C4 C7 6.3(10) . . . . ?
C2 C3 C4 C7 -178.9(6) . . . . ?
C3 C4 C5 C6 3.1(10) . . . . ?
C7 C4 C5 C6 -179.5(6) . . . . ?
C38 O2 C6 C5 2.9(11) . . . . ?
C38 O2 C6 C1 -175.7(7) . . . . ?
C4 C5 C6 O2 177.7(7) . . . . ?
C4 C5 C6 C1 -3.8(10) . . . . ?
C2 C1 C6 O2 -178.5(6) . . . . ?
C35 C1 C6 O2 -4.9(10) . . . . ?
C2 C1 C6 C5 2.8(10) . . . . ?
C35 C1 C6 C5 176.4(6) . . . . ?
C3 C4 C7 C8 -79.1(9) . . . . ?
C5 C4 C7 C8 103.7(8) . . . . ?
C4 C7 C8 C13 -78.2(9) . . . . ?
C4 C7 C8 C9 101.1(8) . . . . ?
C13 C8 C9 C10 0.7(11) . . . . ?
C7 C8 C9 C10 -178.5(7) . . . . ?
C8 C9 C10 O3 -178.4(7) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C40 O3 C10 C9 -6.7(10) . . . . ?
C40 O3 C10 C11 175.5(6) . . . . ?
C9 C10 C11 C12 0.2(11) . . . . ?
O3 C10 C11 C12 178.0(6) . . . . ?
C9 C10 C11 C14 174.0(6) . . . . ?
O3 C10 C11 C14 -8.1(10) . . . . ?
C10 C11 C12 C13 0.3(11) . . . . ?
C14 C11 C12 C13 -173.6(7) . . . . ?
C9 C8 C13 O4 -179.0(6) . . . . ?
C7 C8 C13 O4 0.3(11) . . . . ?
C9 C8 C13 C12 -0.2(11) . . . . ?
C7 C8 C13 C12 179.0(7) . . . . ?
C42 O4 C13 C8 -169.6(7) . . . . ?
C42 O4 C13 C12 11.7(11) . . . . ?
C11 C12 C13 C8 -0.3(12) . . . . ?
C11 C12 C13 O4 178.3(7) . . . . ?
C12 C11 C14 C15 79.3(8) . . . . ?
C10 C11 C14 C15 -94.4(8) . . . . ?
C11 C14 C15 C20 -93.8(8) . . . . ?
C11 C14 C15 C16 83.8(8) . . . . ?
C20 C15 C16 C17 0.2(11) . . . . ?
C14 C15 C16 C17 -177.5(7) . . . . ?
C44 O5 C17 C16 8.9(11) . . . . ?
C44 O5 C17 C18 -171.7(7) . . . . ?
C15 C16 C17 O5 176.6(7) . . . . ?
C15 C16 C17 C18 -2.8(11) . . . . ?
O5 C17 C18 C19 -175.6(7) . . . . ?
C16 C17 C18 C19 3.8(11) . . . . ?
O5 C17 C18 C21 1.5(10) . . . . ?
C16 C17 C18 C21 -179.0(7) . . . . ?
C17 C18 C19 C20 -2.4(11) . . . . ?
C21 C18 C19 C20 -179.5(7) . . . . ?
C46 O6 C20 C19 8.9(10) . . . . ?
C46 O6 C20 C15 -172.1(7) . . . . ?
C18 C19 C20 O6 178.8(7) . . . . ?
C18 C19 C20 C15 -0.2(11) . . . . ?
C16 C15 C20 O6 -177.8(6) . . . . ?
C14 C15 C20 O6 -0.2(10) . . . . ?
C16 C15 C20 C19 1.3(11) . . . . ?
C14 C15 C20 C19 178.9(7) . . . . ?
C19 C18 C21 C22 91.0(8) . . . . ?
C17 C18 C21 C22 -86.1(8) . . . . ?
C18 C21 C22 C27 -84.5(8) . . . . ?
C18 C21 C22 C23 93.3(8) . . . . ?
C27 C22 C23 C24 0.3(10) . . . . ?
C21 C22 C23 C24 -177.5(6) . . . . ?
C48 O7 C24 C25 -175.3(7) . . . . ?
C48 O7 C24 C23 6.7(10) . . . . ?
C22 C23 C24 O7 178.2(6) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
O7 C24 C25 C26 -179.0(6) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
O7 C24 C25 C28 1.0(10) . . . . ?
C23 C24 C25 C28 179.1(6) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C28 C25 C26 C27 -178.8(6) . . . . ?
C49 O8 C27 C26 -10.5(10) . . . . ?
C49 O8 C27 C22 169.7(6) . . . . ?
C25 C26 C27 O8 179.5(6) . . . . ?
C25 C26 C27 C22 -0.7(10) . . . . ?
C23 C22 C27 O8 179.8(6) . . . . ?
C21 C22 C27 O8 -2.4(9) . . . . ?
C23 C22 C27 C26 0.0(10) . . . . ?
C21 C22 C27 C26 177.8(6) . . . . ?
C26 C25 C28 C29 86.9(8) . . . . ?
C24 C25 C28 C29 -93.1(8) . . . . ?
C25 C28 C29 C34 -82.6(8) . . . . ?
C25 C28 C29 C30 97.4(8) . . . . ?
C34 C29 C30 C31 1.8(11) . . . . ?
C28 C29 C30 C31 -178.2(7) . . . . ?
C50 O9 C31 C32 -171.7(8) . . . . ?
C50 O9 C31 C30 4.2(11) . . . . ?
C29 C30 C31 O9 -178.3(7) . . . . ?
C29 C30 C31 C32 -2.6(12) . . . . ?
O9 C31 C32 C33 179.7(7) . . . . ?
C30 C31 C32 C33 3.7(11) . . . . ?
O9 C31 C32 C35 -6.9(11) . . . . ?
C30 C31 C32 C35 177.2(7) . . . . ?
C31 C32 C33 C34 -4.3(11) . . . . ?
C35 C32 C33 C34 -177.7(7) . . . . ?
C51 O10 C34 C29 173.6(7) . . . . ?
C51 O10 C34 C33 -6.2(11) . . . . ?
C30 C29 C34 O10 177.8(7) . . . . ?
C28 C29 C34 O10 -2.1(11) . . . . ?
C30 C29 C34 C33 -2.3(11) . . . . ?
C28 C29 C34 C33 177.7(7) . . . . ?
C32 C33 C34 O10 -176.5(7) . . . . ?
C32 C33 C34 C29 3.6(12) . . . . ?
C33 C32 C35 C1 79.7(9) . . . . ?
C31 C32 C35 C1 -93.6(9) . . . . ?
C2 C1 C35 C32 71.2(9) . . . . ?
C6 C1 C35 C32 -102.3(8) . . . . ?
C3 O1 C36 C37 89.5(11) . . . . ?
O1 C36 C37 Br1 67.3(12) . . . . ?
C6 O2 C38 C39 -172.8(8) . . . . ?
O2 C38 C39 Br2 70.0(10) . . . . ?
C10 O3 C40 C41 169.4(6) . . . . ?
O3 C40 C41 Br3 59.5(8) . . . . ?
C13 O4 C42 C43 -169.1(7) . . . . ?
O4 C42 C43 Br4 -62.6(9) . . . . ?
C17 O5 C44 C45 -174.8(7) . . . . ?
O5 C44 C45 Br5 -63.4(8) . . . . ?
C20 O6 C46 C47 175.6(7) . . . . ?
O6 C46 C47 Br6 -60.8(8) . . . . ?

_refine_diff_density_max         1.618
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1880767'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H62 Br4 Cl4 O10'
_chemical_formula_weight         1320.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.639(10)
_cell_length_b                   40.03(3)
_cell_length_c                   11.802(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.258(12)
_cell_angle_gamma                90
_cell_volume                     5495(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1945
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      24.9

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.180
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23953
_diffrn_reflns_av_unetI/netI     0.2551
_diffrn_reflns_av_R_equivalents  0.1621
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9414
_reflns_number_gt                3012
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.2000P)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_number_reflns         9414
_refine_ls_number_parameters     665
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.3000
_refine_ls_R_factor_gt           0.1601
_refine_ls_wR_factor_ref         0.4443
_refine_ls_wR_factor_gt          0.3871
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.048
_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
C48 C 0.458(3) 0.5902(7) 0.804(2) 0.131(11) Uani 1 1 d D U . . .
H48A H 0.423658 0.612324 0.785874 0.157 Uiso 0.454(16) 1 calc R U P A 1
H48B H 0.538283 0.594222 0.830982 0.157 Uiso 0.454(16) 1 calc R U P A 1
H48C H 0.518899 0.604646 0.838474 0.157 Uiso 0.546(16) 1 calc R U P A 2
H48D H 0.497553 0.571042 0.770201 0.157 Uiso 0.546(16) 1 calc R U P A 2
C49A C 0.461(6) 0.5736(13) 0.711(3) 0.130(11) Uani 0.454(16) 1 d D U P A 1
H49A H 0.384646 0.564483 0.686745 0.156 Uiso 0.454(16) 1 calc R U P A 1
H49B H 0.519180 0.555664 0.714130 0.156 Uiso 0.454(16) 1 calc R U P A 1
Br4A Br 0.5114(6) 0.6166(4) 0.6108(6) 0.085(4) Uani 0.454(16) 1 d D . P A 1
C49B C 0.414(4) 0.6067(11) 0.721(3) 0.132(11) Uani 0.546(16) 1 d D U P A 2
H49C H 0.415889 0.631068 0.736100 0.158 Uiso 0.546(16) 1 calc R U P A 2
H49D H 0.334400 0.599633 0.701866 0.158 Uiso 0.546(16) 1 calc R U P A 2
Br4B Br 0.5324(4) 0.5926(2) 0.5899(4) 0.066(2) Uani 0.546(16) 1 d D . P A 2
Br1 Br -0.3929(2) 0.52473(6) 1.2142(2) 0.0777(8) Uani 1 1 d . . . . .
Br2 Br -0.2996(4) 0.65105(7) 0.4208(2) 0.1168(13) Uani 1 1 d . . . . .
Br3 Br 0.1840(3) 0.64273(8) 1.5758(3) 0.1150(12) Uani 1 1 d . . . . .
Cl1 Cl 0.1116(6) 0.64019(18) 0.8452(5) 0.095(2) Uani 1 1 d D . . . .
Cl2 Cl 0.0047(6) 0.64056(15) 1.1828(5) 0.0888(19) Uani 1 1 d . . . . .
Cl3 Cl -0.1663(5) 0.52956(15) 1.5059(5) 0.0803(17) Uani 1 1 d . . . . .
Cl4 Cl -0.3374(8) 0.46369(19) 1.5240(9) 0.131(3) Uani 1 1 d . . . . .
O1 O 0.0996(10) 0.7468(3) 1.1949(10) 0.052(3) Uani 1 1 d . . . . .
O2 O 0.4035(10) 0.6998(3) 0.8886(11) 0.064(4) Uani 1 1 d . . . . .
O3 O -0.2832(10) 0.7013(3) 1.0556(10) 0.046(3) Uani 1 1 d . . . . .
O4 O 0.0222(10) 0.7457(3) 0.7463(10) 0.051(3) Uani 1 1 d . . . . .
O5 O -0.2631(10) 0.5782(3) 1.0782(9) 0.047(3) Uani 1 1 d . . . . .
O6 O -0.2086(13) 0.6397(3) 0.6702(11) 0.063(4) Uani 1 1 d . . . . .
O7 O 0.1329(11) 0.5435(3) 1.2218(11) 0.062(4) Uani 1 1 d . . . . .
O8 O 0.0197(10) 0.5385(3) 0.7710(10) 0.050(3) Uani 1 1 d . . . . .
O9 O 0.3681(12) 0.6448(3) 1.2982(11) 0.060(4) Uani 1 1 d . . . . .
O10 O 0.3985(11) 0.5770(3) 0.8962(9) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.3399(16) 0.7025(4) 1.0777(16) 0.048(4) Uani 1 1 d . U . . .
C2 C 0.2625(15) 0.7140(4) 1.1533(15) 0.040(3) Uani 1 1 d . U . . .
H2 H 0.271727 0.707175 1.230180 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1722(15) 0.7349(4) 1.1237(15) 0.041(3) Uani 1 1 d . U . . .
C4 C 0.1588(15) 0.7445(4) 1.0108(15) 0.045(4) Uani 1 1 d . U . . .
C5 C 0.2341(15) 0.7322(4) 0.9312(16) 0.050(4) Uani 1 1 d . U . . .
H5 H 0.222046 0.737835 0.853421 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3234(16) 0.7126(5) 0.9635(17) 0.053(4) Uani 1 1 d . U . . .
C7 C 0.0604(15) 0.7665(4) 0.9651(16) 0.048(4) Uani 1 1 d . U . . .
H7A H 0.084975 0.778943 0.897810 0.057 Uiso 1 1 calc R U . . .
H7B H 0.039359 0.782829 1.023625 0.057 Uiso 1 1 calc R U . . .
C8 C -0.0438(14) 0.7446(4) 0.9325(16) 0.043(3) Uani 1 1 d . U . . .
C9 C -0.1163(15) 0.7336(4) 1.0098(15) 0.043(4) Uani 1 1 d . U . . .
H9 H -0.105804 0.740509 1.086589 0.052 Uiso 1 1 calc R U . . .
C10 C -0.2060(14) 0.7125(4) 0.9794(13) 0.035(3) Uani 1 1 d . U . . .
C11 C -0.2196(15) 0.7013(4) 0.8684(13) 0.038(3) Uani 1 1 d . U . . .
C12 C -0.1429(14) 0.7128(4) 0.7924(13) 0.037(3) Uani 1 1 d . U . . .
H12 H -0.152931 0.706066 0.715465 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0535(14) 0.7333(4) 0.8207(15) 0.040(3) Uani 1 1 d . U . . .
C14 C -0.3144(16) 0.6774(4) 0.8330(14) 0.045(4) Uani 1 1 d . U . . .
H14A H -0.335010 0.680719 0.751578 0.054 Uiso 1 1 calc R U . . .
H14B H -0.383342 0.682258 0.876706 0.054 Uiso 1 1 calc R U . . .
C15 C -0.2776(13) 0.6412(4) 0.8531(13) 0.034(3) Uani 1 1 d . U . . .
C16 C -0.2914(13) 0.6266(4) 0.9542(13) 0.033(3) Uani 1 1 d . U . . .
H16 H -0.329397 0.639028 1.010108 0.040 Uiso 1 1 calc R U . . .
C17 C -0.2544(14) 0.5947(4) 0.9829(15) 0.043(4) Uani 1 1 d . U . . .
C18 C -0.2050(15) 0.5762(4) 0.8928(14) 0.042(4) Uani 1 1 d . U . . .
C19 C -0.1868(16) 0.5906(4) 0.7907(14) 0.047(4) Uani 1 1 d . U . . .
H19 H -0.152358 0.578523 0.731612 0.057 Uiso 1 1 calc R U . . .
C20 C -0.2216(15) 0.6244(4) 0.7762(14) 0.041(4) Uani 1 1 d . U . . .
C21 C -0.1623(15) 0.5411(4) 0.9147(15) 0.046(4) Uani 1 1 d . U . . .
H21A H -0.210661 0.530261 0.971278 0.056 Uiso 1 1 calc R U . . .
H21B H -0.169299 0.528009 0.843628 0.056 Uiso 1 1 calc R U . . .
C22 C -0.0391(15) 0.5411(4) 0.9578(15) 0.042(3) Uani 1 1 d . U . . .
C23 C -0.0084(16) 0.5412(4) 1.0739(16) 0.047(4) Uani 1 1 d . U . . .
H23 H -0.067187 0.540876 1.127475 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0997(16) 0.5415(4) 1.1102(15) 0.043(4) Uani 1 1 d . U . . .
C25 C 0.1884(14) 0.5415(4) 1.0382(14) 0.038(3) Uani 1 1 d . U . . .
C26 C 0.1667(15) 0.5393(4) 0.9199(14) 0.042(3) Uani 1 1 d . U . . .
H26 H 0.228017 0.537533 0.869329 0.050 Uiso 1 1 calc R U . . .
C27 C 0.0466(15) 0.5397(4) 0.8775(15) 0.044(4) Uani 1 1 d . U . . .
C28 C 0.3093(15) 0.5419(4) 1.0807(16) 0.047(4) Uani 1 1 d . U . . .
H28A H 0.357485 0.528989 1.029182 0.057 Uiso 1 1 calc R U . . .
H28B H 0.315769 0.531646 1.156904 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3491(14) 0.5771(4) 1.0864(15) 0.040(3) Uani 1 1 d . U . . .
C30 C 0.3486(13) 0.5948(4) 1.1888(14) 0.041(4) Uani 1 1 d . U . . .
H30 H 0.330243 0.583055 1.255737 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3723(13) 0.6270(4) 1.1969(14) 0.037(3) Uani 1 1 d . U . . .
C32 C 0.4088(15) 0.6443(4) 1.1071(15) 0.045(4) Uani 1 1 d . U . . .
C33 C 0.4148(16) 0.6278(4) 1.0028(14) 0.046(4) Uani 1 1 d . U . . .
H33 H 0.435286 0.640028 0.937579 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3914(15) 0.5943(4) 0.9937(15) 0.045(4) Uani 1 1 d . U . . .
C35 C 0.4409(14) 0.6826(4) 1.1151(15) 0.041(3) Uani 1 1 d . U . . .
H35A H 0.464197 0.688483 1.194224 0.050 Uiso 1 1 calc R U . . .
H35B H 0.506090 0.687508 1.066303 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0986(19) 0.7327(4) 1.306(2) 0.069(7) Uani 1 1 d . . . . .
H36A H 0.116214 0.708764 1.301527 0.104 Uiso 1 1 calc R U . . .
H36B H 0.022329 0.735678 1.336523 0.104 Uiso 1 1 calc R U . . .
H36C H 0.156391 0.743812 1.354908 0.104 Uiso 1 1 calc R U . . .
C37 C 0.3758(18) 0.7020(5) 0.7745(15) 0.060(6) Uani 1 1 d . . . . .
H37A H 0.295079 0.695664 0.760713 0.089 Uiso 1 1 calc R U . . .
H37B H 0.425049 0.686791 0.732931 0.089 Uiso 1 1 calc R U . . .
H37C H 0.387518 0.724915 0.748658 0.089 Uiso 1 1 calc R U . . .
C38 C -0.2608(17) 0.7034(4) 1.1703(12) 0.049(5) Uani 1 1 d . . . . .
H38A H -0.187329 0.692498 1.189704 0.074 Uiso 1 1 calc R U . . .
H38B H -0.322413 0.692339 1.210290 0.074 Uiso 1 1 calc R U . . .
H38C H -0.256751 0.726969 1.192815 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0167(17) 0.7298(5) 0.6337(18) 0.066(6) Uani 1 1 d . . . . .
H39A H 0.030863 0.705769 0.641877 0.099 Uiso 1 1 calc R U . . .
H39B H 0.075195 0.739654 0.586446 0.099 Uiso 1 1 calc R U . . .
H39C H -0.059669 0.733394 0.597772 0.099 Uiso 1 1 calc R U . . .
C40 C -0.3340(16) 0.5918(4) 1.1603(15) 0.049(5) Uani 1 1 d . U . . .
H40A H -0.412819 0.595132 1.127605 0.058 Uiso 1 1 calc R U . . .
H40B H -0.303546 0.613737 1.186109 0.058 Uiso 1 1 calc R U . . .
C41 C -0.336(2) 0.5683(4) 1.2564(15) 0.060(5) Uani 1 1 d . U . . .
H41A H -0.384715 0.577741 1.315364 0.072 Uiso 1 1 calc R U . . .
H41B H -0.256887 0.566054 1.289914 0.072 Uiso 1 1 calc R U . . .
C42 C -0.149(2) 0.6240(5) 0.5859(16) 0.071(6) Uani 1 1 d . U . . .
H42A H -0.189167 0.603119 0.562778 0.086 Uiso 1 1 calc R U . . .
H42B H -0.070782 0.618017 0.615318 0.086 Uiso 1 1 calc R U . . .
C43 C -0.141(3) 0.6459(6) 0.4884(17) 0.091(8) Uani 1 1 d . U . . .
H43A H -0.089581 0.636119 0.432347 0.109 Uiso 1 1 calc R U . . .
H43B H -0.109610 0.667946 0.512250 0.109 Uiso 1 1 calc R U . . .
C44 C 0.0445(18) 0.5462(6) 1.3002(17) 0.075(6) Uani 1 1 d . . . . .
H44A H -0.019862 0.558976 1.265950 0.112 Uiso 1 1 calc R U . . .
H44B H 0.074063 0.557738 1.368608 0.112 Uiso 1 1 calc R U . . .
H44C H 0.017928 0.523856 1.320410 0.112 Uiso 1 1 calc R U . . .
C45 C 0.1026(19) 0.5436(6) 0.6853(18) 0.077(7) Uani 1 1 d . . . . .
H45A H 0.143141 0.564736 0.699595 0.115 Uiso 1 1 calc R U . . .
H45B H 0.063044 0.544396 0.610481 0.115 Uiso 1 1 calc R U . . .
H45C H 0.158100 0.525178 0.687409 0.115 Uiso 1 1 calc R U . . .
C46 C 0.296(2) 0.6312(6) 1.3771(16) 0.078(7) Uani 1 1 d . U . . .
H46A H 0.329261 0.610430 1.409731 0.094 Uiso 1 1 calc R U . . .
H46B H 0.219546 0.626178 1.341669 0.094 Uiso 1 1 calc R U . . .
C47 C 0.287(3) 0.6585(7) 1.4702(19) 0.113(9) Uani 1 1 d . U . . .
H47A H 0.257780 0.679693 1.436164 0.136 Uiso 1 1 calc R U . . .
H47B H 0.362794 0.662756 1.507571 0.136 Uiso 1 1 calc R U . . .
C50 C 0.035(4) 0.6546(12) 0.963(3) 0.25(2) Uani 1 1 d D U . . .
H50A H 0.053051 0.678226 0.980653 0.301 Uiso 1 1 calc R U . . .
H50B H -0.049100 0.652063 0.949584 0.301 Uiso 1 1 calc R U . . .
C51 C 0.081(5) 0.6311(12) 1.056(5) 0.25(2) Uani 1 1 d D U . . .
H51A H 0.164796 0.634630 1.070048 0.301 Uiso 1 1 calc R U . . .
H51B H 0.068299 0.607543 1.033703 0.301 Uiso 1 1 calc R U . . .
C52 C -0.281(4) 0.5235(13) 1.600(4) 0.213(16) Uani 1 1 d D U . . .
H52A H -0.247729 0.518698 1.676539 0.255 Uiso 1 1 calc R U . . .
H52B H -0.325053 0.544604 1.604277 0.255 Uiso 1 1 calc R U . . .
C53 C -0.364(4) 0.4953(13) 1.565(4) 0.213(16) Uani 1 1 d D U . . .
H53A H -0.410107 0.491161 1.632659 0.255 Uiso 1 1 calc R U . . .
H53B H -0.417878 0.505154 1.507302 0.255 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
C48 C49B 1.27(4) . ?
C48 C49A 1.28(4) . ?
C48 O10 1.41(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C49A Br4A 2.18(4) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49B Br4B 2.19(4) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
Br1 C41 1.93(2) . ?
Br2 C43 1.99(3) . ?
Br3 C47 1.87(3) . ?
Cl1 C50 1.775(10) . ?
Cl2 C51 1.81(6) . ?
Cl3 C52 1.78(3) . ?
Cl4 C53 1.40(5) . ?
O1 C3 1.305(19) . ?
O1 C36 1.42(2) . ?
O2 C37 1.37(2) . ?
O2 C6 1.41(2) . ?
O3 C38 1.371(18) . ?
O3 C10 1.372(18) . ?
O4 C13 1.361(19) . ?
O4 C39 1.47(2) . ?
O5 C17 1.311(19) . ?
O5 C40 1.407(19) . ?
O6 C42 1.39(2) . ?
O6 C20 1.407(19) . ?
O7 C24 1.36(2) . ?
O7 C44 1.42(2) . ?
O8 C27 1.28(2) . ?
O8 C45 1.44(2) . ?
O9 C46 1.39(2) . ?
O9 C31 1.40(2) . ?
O10 C34 1.35(2) . ?
C1 C2 1.37(2) . ?
C1 C6 1.41(3) . ?
C1 C35 1.47(2) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(2) . ?
C4 C5 1.40(2) . ?
C4 C7 1.53(2) . ?
C5 C6 1.34(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.53(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.34(2) . ?
C8 C13 1.40(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C11 C12 1.37(2) . ?
C11 C14 1.51(2) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.32(2) . ?
C15 C16 1.34(2) . ?
C16 C17 1.39(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(2) . ?
C18 C19 1.36(2) . ?
C18 C21 1.51(2) . ?
C19 C20 1.42(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.50(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.40(2) . ?
C22 C27 1.40(2) . ?
C23 C24 1.31(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C25 C26 1.41(2) . ?
C25 C28 1.47(2) . ?
C26 C27 1.47(2) . ?
C26 H26 0.9500 . ?
C28 C29 1.48(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.40(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.32(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.35(2) . ?
C32 C33 1.40(2) . ?
C32 C35 1.58(2) . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.47(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.45(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.56(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C50 C51 1.531(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.533(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C49B C48 O10 127(3) . . ?
C49A C48 O10 119(2) . . ?
C49A C48 H48A 107.5 . . ?
O10 C48 H48A 107.5 . . ?
C49A C48 H48B 107.5 . . ?
O10 C48 H48B 107.5 . . ?
H48A C48 H48B 107.0 . . ?
C49B C48 H48C 105.7 . . ?
O10 C48 H48C 105.7 . . ?
C49B C48 H48D 105.7 . . ?
O10 C48 H48D 105.7 . . ?
H48C C48 H48D 106.1 . . ?
C48 C49A Br4A 94(2) . . ?
C48 C49A H49A 112.9 . . ?
Br4A C49A H49A 112.9 . . ?
C48 C49A H49B 112.9 . . ?
Br4A C49A H49B 112.9 . . ?
H49A C49A H49B 110.3 . . ?
C48 C49B Br4B 100(3) . . ?
C48 C49B H49C 111.8 . . ?
Br4B C49B H49C 111.8 . . ?
C48 C49B H49D 111.8 . . ?
Br4B C49B H49D 111.8 . . ?
H49C C49B H49D 109.6 . . ?
C3 O1 C36 118.3(14) . . ?
C37 O2 C6 117.2(15) . . ?
C38 O3 C10 121.5(14) . . ?
C13 O4 C39 114.8(14) . . ?
C17 O5 C40 117.6(13) . . ?
C42 O6 C20 120.9(14) . . ?
C24 O7 C44 116.8(15) . . ?
C27 O8 C45 122.6(16) . . ?
C46 O9 C31 114.6(14) . . ?
C34 O10 C48 120.7(16) . . ?
C2 C1 C6 117.1(17) . . ?
C2 C1 C35 121.6(17) . . ?
C6 C1 C35 121.2(16) . . ?
C1 C2 C3 123.6(17) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
O1 C3 C2 124.4(17) . . ?
O1 C3 C4 117.7(16) . . ?
C2 C3 C4 117.8(16) . . ?
C3 C4 C5 119.8(17) . . ?
C3 C4 C7 123.6(16) . . ?
C5 C4 C7 116.5(17) . . ?
C6 C5 C4 120.8(18) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 O2 124.0(17) . . ?
C5 C6 C1 120.8(17) . . ?
O2 C6 C1 115.2(16) . . ?
C4 C7 C8 109.6(13) . . ?
C4 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C4 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C13 120.5(17) . . ?
C9 C8 C7 122.0(18) . . ?
C13 C8 C7 117.1(15) . . ?
C8 C9 C10 120.9(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
O3 C10 C9 122.6(15) . . ?
O3 C10 C11 117.4(15) . . ?
C9 C10 C11 120.1(15) . . ?
C12 C11 C10 117.1(16) . . ?
C12 C11 C14 121.4(15) . . ?
C10 C11 C14 121.5(14) . . ?
C13 C12 C11 123.8(17) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C12 C13 O4 124.8(16) . . ?
C12 C13 C8 117.5(15) . . ?
O4 C13 C8 117.5(16) . . ?
C11 C14 C15 111.1(15) . . ?
C11 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 117.9(15) . . ?
C20 C15 C14 121.3(15) . . ?
C16 C15 C14 120.6(14) . . ?
C15 C16 C17 124.8(15) . . ?
C15 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
O5 C17 C16 129.7(15) . . ?
O5 C17 C18 115.1(15) . . ?
C16 C17 C18 115.0(15) . . ?
C19 C18 C17 121.4(15) . . ?
C19 C18 C21 119.0(15) . . ?
C17 C18 C21 119.4(15) . . ?
C18 C19 C20 117.2(15) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C15 C20 O6 117.5(15) . . ?
C15 C20 C19 123.2(15) . . ?
O6 C20 C19 118.9(14) . . ?
C22 C21 C18 111.1(14) . . ?
C22 C21 H21A 109.4 . . ?
C18 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C27 120.0(17) . . ?
C23 C22 C21 122.2(15) . . ?
C27 C22 C21 117.7(16) . . ?
C24 C23 C22 121.5(16) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 O7 123.3(16) . . ?
C23 C24 C25 122.5(18) . . ?
O7 C24 C25 114.2(17) . . ?
C24 C25 C26 120.4(17) . . ?
C24 C25 C28 121.6(16) . . ?
C26 C25 C28 117.9(15) . . ?
C25 C26 C27 117.9(15) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
O8 C27 C22 120.7(17) . . ?
O8 C27 C26 121.7(15) . . ?
C22 C27 C26 117.6(16) . . ?
C25 C28 C29 108.7(14) . . ?
C25 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
C25 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
C34 C29 C30 116.1(16) . . ?
C34 C29 C28 123.4(17) . . ?
C30 C29 C28 120.5(15) . . ?
C31 C30 C29 123.2(16) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C30 C31 C32 121.2(17) . . ?
C30 C31 O9 123.2(15) . . ?
C32 C31 O9 115.6(15) . . ?
C31 C32 C33 118.4(16) . . ?
C31 C32 C35 122.3(16) . . ?
C33 C32 C35 119.3(15) . . ?
C34 C33 C32 120.9(16) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
O10 C34 C33 123.4(16) . . ?
O10 C34 C29 116.7(15) . . ?
C33 C34 C29 119.7(17) . . ?
C1 C35 C32 108.8(14) . . ?
C1 C35 H35A 109.9 . . ?
C32 C35 H35A 109.9 . . ?
C1 C35 H35B 109.9 . . ?
C32 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 C41 108.0(14) . . ?
O5 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
O5 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 Br1 113.2(14) . . ?
C40 C41 H41A 108.9 . . ?
Br1 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
Br1 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
O6 C42 C43 110.0(16) . . ?
O6 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
O6 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 Br2 106.9(18) . . ?
C42 C43 H43A 110.3 . . ?
Br2 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
Br2 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
O7 C44 H44A 109.5 . . ?
O7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 C45 H45A 109.5 . . ?
O8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C46 C47 105.1(19) . . ?
O9 C46 H46A 110.7 . . ?
C47 C46 H46A 110.7 . . ?
O9 C46 H46B 110.7 . . ?
C47 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C46 C47 Br3 107.3(18) . . ?
C46 C47 H47A 110.2 . . ?
Br3 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
Br3 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C51 C50 Cl1 101(3) . . ?
C51 C50 H50A 111.6 . . ?
Cl1 C50 H50A 111.6 . . ?
C51 C50 H50B 111.6 . . ?
Cl1 C50 H50B 111.6 . . ?
H50A C50 H50B 109.4 . . ?
C50 C51 Cl2 107(3) . . ?
C50 C51 H51A 110.3 . . ?
Cl2 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
Cl2 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
C53 C52 Cl3 114(3) . . ?
C53 C52 H52A 108.6 . . ?
Cl3 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
Cl3 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
Cl4 C53 C52 128(4) . . ?
Cl4 C53 H53A 105.3 . . ?
C52 C53 H53A 105.3 . . ?
Cl4 C53 H53B 105.3 . . ?
C52 C53 H53B 105.3 . . ?
H53A C53 H53B 106.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 C48 C49A Br4A 163(3) . . . . ?
O10 C48 C49B Br4B -150(2) . . . . ?
C49B C48 O10 C34 -94(3) . . . . ?
C49A C48 O10 C34 -178(4) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C35 C1 C2 C3 174.5(16) . . . . ?
C36 O1 C3 C2 -13(2) . . . . ?
C36 O1 C3 C4 168.7(16) . . . . ?
C1 C2 C3 O1 -178.0(15) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
O1 C3 C4 C5 -179.7(15) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
O1 C3 C4 C7 -4(2) . . . . ?
C2 C3 C4 C7 177.7(15) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C7 C4 C5 C6 -179.9(16) . . . . ?
C4 C5 C6 O2 -179.0(16) . . . . ?
C4 C5 C6 C1 3(3) . . . . ?
C37 O2 C6 C5 -13(3) . . . . ?
C37 O2 C6 C1 164.4(16) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
C35 C1 C6 C5 -176.5(17) . . . . ?
C2 C1 C6 O2 -178.9(15) . . . . ?
C35 C1 C6 O2 6(3) . . . . ?
C3 C4 C7 C8 -87(2) . . . . ?
C5 C4 C7 C8 89.5(19) . . . . ?
C4 C7 C8 C9 81(2) . . . . ?
C4 C7 C8 C13 -91.8(19) . . . . ?
C13 C8 C9 C10 -4(2) . . . . ?
C7 C8 C9 C10 -176.4(15) . . . . ?
C38 O3 C10 C9 -16(2) . . . . ?
C38 O3 C10 C11 162.5(14) . . . . ?
C8 C9 C10 O3 -178.7(15) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
O3 C10 C11 C12 179.4(13) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
O3 C10 C11 C14 -1(2) . . . . ?
C9 C10 C11 C14 178.2(15) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C14 C11 C12 C13 -177.5(16) . . . . ?
C11 C12 C13 O4 -178.4(14) . . . . ?
C11 C12 C13 C8 -4(2) . . . . ?
C39 O4 C13 C12 -12(2) . . . . ?
C39 O4 C13 C8 172.9(16) . . . . ?
C9 C8 C13 C12 4(2) . . . . ?
C7 C8 C13 C12 177.3(14) . . . . ?
C9 C8 C13 O4 179.4(15) . . . . ?
C7 C8 C13 O4 -8(2) . . . . ?
C12 C11 C14 C15 93.4(18) . . . . ?
C10 C11 C14 C15 -86.5(18) . . . . ?
C11 C14 C15 C20 -86.4(19) . . . . ?
C11 C14 C15 C16 87.1(18) . . . . ?
C20 C15 C16 C17 -2(3) . . . . ?
C14 C15 C16 C17 -175.8(16) . . . . ?
C40 O5 C17 C16 10(3) . . . . ?
C40 O5 C17 C18 -165.6(15) . . . . ?
C15 C16 C17 O5 179.8(18) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
O5 C17 C18 C19 -177.5(17) . . . . ?
C16 C17 C18 C19 6(3) . . . . ?
O5 C17 C18 C21 -3(2) . . . . ?
C16 C17 C18 C21 -179.7(16) . . . . ?
C17 C18 C19 C20 -2(3) . . . . ?
C21 C18 C19 C20 -176.0(16) . . . . ?
C16 C15 C20 O6 179.3(15) . . . . ?
C14 C15 C20 O6 -7(2) . . . . ?
C16 C15 C20 C19 7(3) . . . . ?
C14 C15 C20 C19 -179.3(16) . . . . ?
C42 O6 C20 C15 178.7(18) . . . . ?
C42 O6 C20 C19 -9(3) . . . . ?
C18 C19 C20 C15 -5(3) . . . . ?
C18 C19 C20 O6 -177.4(17) . . . . ?
C19 C18 C21 C22 86(2) . . . . ?
C17 C18 C21 C22 -88.4(18) . . . . ?
C18 C21 C22 C23 93.2(17) . . . . ?
C18 C21 C22 C27 -89.5(18) . . . . ?
C27 C22 C23 C24 4(2) . . . . ?
C21 C22 C23 C24 -179.3(16) . . . . ?
C22 C23 C24 O7 176.0(14) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C44 O7 C24 C23 -2(2) . . . . ?
C44 O7 C24 C25 175.4(16) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
O7 C24 C25 C26 179.5(13) . . . . ?
C23 C24 C25 C28 179.9(16) . . . . ?
O7 C24 C25 C28 3(2) . . . . ?
C24 C25 C26 C27 5(2) . . . . ?
C28 C25 C26 C27 -178.4(14) . . . . ?
C45 O8 C27 C22 167.3(16) . . . . ?
C45 O8 C27 C26 -13(2) . . . . ?
C23 C22 C27 O8 177.5(14) . . . . ?
C21 C22 C27 O8 0(2) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C21 C22 C27 C26 -179.2(14) . . . . ?
C25 C26 C27 O8 178.5(14) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
C24 C25 C28 C29 -93.2(18) . . . . ?
C26 C25 C28 C29 89.9(17) . . . . ?
C25 C28 C29 C34 -85(2) . . . . ?
C25 C28 C29 C30 97.0(19) . . . . ?
C34 C29 C30 C31 8(2) . . . . ?
C28 C29 C30 C31 -173.2(16) . . . . ?
C29 C30 C31 C32 -6(3) . . . . ?
C29 C30 C31 O9 177.8(16) . . . . ?
C46 O9 C31 C30 -25(2) . . . . ?
C46 O9 C31 C32 159.0(17) . . . . ?
C30 C31 C32 C33 4(3) . . . . ?
O9 C31 C32 C33 -179.9(16) . . . . ?
C30 C31 C32 C35 -178.4(16) . . . . ?
O9 C31 C32 C35 -2(2) . . . . ?
C31 C32 C33 C34 -4(3) . . . . ?
C35 C32 C33 C34 177.7(16) . . . . ?
C48 O10 C34 C33 16(3) . . . . ?
C48 O10 C34 C29 -169(2) . . . . ?
C32 C33 C34 O10 -178.4(17) . . . . ?
C32 C33 C34 C29 7(3) . . . . ?
C30 C29 C34 O10 176.4(15) . . . . ?
C28 C29 C34 O10 -2(2) . . . . ?
C30 C29 C34 C33 -9(2) . . . . ?
C28 C29 C34 C33 172.9(17) . . . . ?
C2 C1 C35 C32 92.6(19) . . . . ?
C6 C1 C35 C32 -92.2(19) . . . . ?
C31 C32 C35 C1 -95(2) . . . . ?
C33 C32 C35 C1 83(2) . . . . ?
C17 O5 C40 C41 176.9(17) . . . . ?
O5 C40 C41 Br1 -59.3(19) . . . . ?
C20 O6 C42 C43 -176(2) . . . . ?
O6 C42 C43 Br2 -68(2) . . . . ?
C31 O9 C46 C47 -169.0(19) . . . . ?
O9 C46 C47 Br3 177.0(17) . . . . ?
Cl1 C50 C51 Cl2 -176(2) . . . . ?
Cl3 C52 C53 Cl4 42(7) . . . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.198

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1880768'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H65 Br4 Cl2 O10'
_chemical_formula_weight         1264.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.3273(7)
_cell_length_b                   12.4719(8)
_cell_length_c                   19.4537(14)
_cell_angle_alpha                91.125(6)
_cell_angle_beta                 94.226(7)
_cell_angle_gamma                112.641(8)
_cell_volume                     2749.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10818
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.3

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.080
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22394
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11119
_reflns_number_gt                7705
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1811P)²+1.3085P] 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         11119
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2782
_refine_ls_wR_factor_gt          0.2379
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_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
C49 C 0.3701(9) 0.8334(8) -0.0688(5) 0.080(3) Uani 1 1 d D . . . .
H49A H 0.332819 0.776503 -0.108285 0.095 Uiso 0.9165(18) 1 calc R U P A 1
H49B H 0.439052 0.818991 -0.048497 0.095 Uiso 0.9165(18) 1 calc R U P A 1
H49C H 0.392801 0.765704 -0.063769 0.095 Uiso 0.0835(18) 1 calc R U P A 2
H49D H 0.439846 0.901016 -0.048904 0.095 Uiso 0.0835(18) 1 calc R U P A 2
Br4A Br 0.42254(9) 0.98867(9) -0.10113(6) 0.0798(4) Uani 0.9165(18) 1 d D . P A
1
Br4B Br 0.3721(10) 0.8542(10) -0.1598(6) 0.0798(4) Uani 0.0835(18) 1 d D . P A
2
Br1 Br -0.09809(7) 0.17566(7) 0.18378(5) 0.0664(3) Uani 1 1 d . . . . .
Br2 Br 0.79164(6) 0.91404(5) -0.00568(3) 0.0486(2) Uani 1 1 d . . . . .
Br3 Br -0.10055(7) 0.35614(7) 0.36985(4) 0.0596(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23844(16) 0.48096(18) 0.29987(10) 0.0623(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4319(2) 0.7980(2) 0.20453(15) 0.0861(7) Uani 1 1 d . . . . .
O1 O 0.0529(3) 0.7609(4) 0.4246(2) 0.0405(9) Uani 1 1 d . . . . .
O2 O 0.2169(4) 0.9615(4) 0.18037(19) 0.0417(10) Uani 1 1 d . . . . .
O3 O 0.3973(3) 0.6000(3) 0.47649(19) 0.0333(8) Uani 1 1 d . . . . .
O4 O 0.5078(3) 1.0475(3) 0.3904(2) 0.0355(8) Uani 1 1 d . . . . .
O5 O 0.4876(4) 0.3425(3) 0.30338(17) 0.0367(9) Uani 1 1 d . . . . .
O6 O 0.7366(3) 0.8200(3) 0.32664(18) 0.0341(8) Uani 1 1 d . . . . .
O7 O 0.1541(3) 0.2925(3) 0.11899(19) 0.0361(9) Uani 1 1 d . . . . .
O8 O 0.6037(3) 0.6185(3) 0.08936(17) 0.0336(8) Uani 1 1 d . . . . .
O9 O -0.0861(3) 0.5305(4) 0.1908(2) 0.0401(9) Uani 1 1 d . . . . .
O10 O 0.2459(4) 0.6998(4) 0.0008(2) 0.0419(9) Uani 1 1 d . . . . .
C1 C 0.0660(5) 0.8223(5) 0.2386(3) 0.0332(12) Uani 1 1 d . . . . .
C2 C 0.0230(5) 0.7728(5) 0.2994(3) 0.0332(12) Uani 1 1 d . . . . .
H2 H -0.053871 0.713360 0.297784 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0897(5) 0.8083(5) 0.3624(3) 0.0337(12) Uani 1 1 d . . . . .
C4 C 0.2031(4) 0.8971(4) 0.3652(3) 0.0271(10) Uani 1 1 d . . . . .
C5 C 0.2469(5) 0.9486(5) 0.3046(3) 0.0319(11) Uani 1 1 d . . . . .
H5 H 0.323395 1.008568 0.305966 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1777(5) 0.9115(5) 0.2419(3) 0.0290(11) Uani 1 1 d . . . . .
C7 C 0.2817(5) 0.9340(5) 0.4326(3) 0.0315(11) Uani 1 1 d . . . . .
H7A H 0.322732 1.019770 0.436266 0.038 Uiso 1 1 calc R U . . .
H7B H 0.232858 0.909915 0.472011 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3720(4) 0.8786(4) 0.4353(2) 0.0251(10) Uani 1 1 d . . . . .
C9 C 0.3412(5) 0.7643(5) 0.4562(2) 0.0271(10) Uani 1 1 d . . . . .
H9 H 0.264045 0.721877 0.469230 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4238(5) 0.7128(4) 0.4580(2) 0.0269(10) Uani 1 1 d . . . . .
C11 C 0.5372(4) 0.7726(4) 0.4392(2) 0.0256(10) Uani 1 1 d . . . . .
C12 C 0.5677(4) 0.8864(4) 0.4179(2) 0.0254(10) Uani 1 1 d . . . . .
H12 H 0.645629 0.929224 0.406141 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4849(5) 0.9376(4) 0.4137(2) 0.0275(10) Uani 1 1 d . . . . .
C14 C 0.6273(4) 0.7176(4) 0.4418(2) 0.0270(10) Uani 1 1 d . . . . .
H14A H 0.615114 0.666850 0.481453 0.032 Uiso 1 1 calc R U . . .
H14B H 0.707271 0.779735 0.449817 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6211(4) 0.6463(4) 0.3766(2) 0.0248(10) Uani 1 1 d . . . . .
C16 C 0.5603(4) 0.5270(4) 0.3716(2) 0.0259(10) Uani 1 1 d . . . . .
H16 H 0.525026 0.488946 0.410904 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5488(4) 0.4607(4) 0.3110(2) 0.0258(10) Uani 1 1 d . . . . .
C18 C 0.6030(4) 0.5166(4) 0.2527(2) 0.0254(10) Uani 1 1 d . . . . .
C19 C 0.6661(4) 0.6359(5) 0.2580(2) 0.0266(10) Uani 1 1 d . . . . .
H19 H 0.703586 0.673876 0.219230 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6759(4) 0.7017(4) 0.3186(2) 0.0274(10) Uani 1 1 d . . . . .
C21 C 0.5855(5) 0.4480(5) 0.1844(2) 0.0297(11) Uani 1 1 d . . . . .
H21A H 0.573116 0.366350 0.193154 0.036 Uiso 1 1 calc R U . . .
H21B H 0.656988 0.481814 0.159190 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4790(4) 0.4511(4) 0.1406(2) 0.0264(10) Uani 1 1 d . . . . .
C23 C 0.3672(5) 0.3689(5) 0.1490(2) 0.0302(11) Uani 1 1 d . . . . .
H23 H 0.359011 0.309414 0.180445 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2667(5) 0.3716(5) 0.1125(2) 0.0296(11) Uani 1 1 d . . . . .
C25 C 0.2783(5) 0.4583(5) 0.0647(2) 0.0299(11) Uani 1 1 d . . . . .
C26 C 0.3910(5) 0.5401(4) 0.0560(2) 0.0285(11) Uani 1 1 d . . . . .
H26 H 0.400364 0.598413 0.023621 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4905(4) 0.5374(5) 0.0944(2) 0.0277(10) Uani 1 1 d . . . . .
C28 C 0.1693(5) 0.4619(5) 0.0246(3) 0.0310(11) Uani 1 1 d . . . . .
H28A H 0.107117 0.382445 0.019118 0.037 Uiso 1 1 calc R U . . .
H28B H 0.189051 0.489512 -0.021991 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1223(5) 0.5424(5) 0.0614(3) 0.0323(12) Uani 1 1 d . . . . .
C30 C 0.0404(5) 0.5018(5) 0.1087(3) 0.0340(12) Uani 1 1 d . . . . .
H30 H 0.011231 0.421513 0.117888 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0014(5) 0.5755(5) 0.1439(3) 0.0335(12) Uani 1 1 d . . . . .
C32 C 0.0375(5) 0.6919(5) 0.1313(3) 0.0321(12) Uani 1 1 d . . . . .
C33 C 0.1198(5) 0.7345(5) 0.0823(3) 0.0365(13) Uani 1 1 d . . . . .
H33 H 0.146687 0.814221 0.071950 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1623(5) 0.6609(5) 0.0488(3) 0.0346(12) Uani 1 1 d . . . . .
C35 C -0.0055(5) 0.7743(5) 0.1695(3) 0.0374(13) Uani 1 1 d . . . . .
H35A H -0.000056 0.839905 0.140163 0.045 Uiso 1 1 calc R U . . .
H35B H -0.089493 0.732300 0.177507 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0604(6) 0.6788(7) 0.4266(3) 0.0582(19) Uani 1 1 d . . . . .
H36A H -0.069295 0.608487 0.399437 0.070 Uiso 1 1 calc R U . . .
H36B H -0.117140 0.710177 0.407256 0.070 Uiso 1 1 calc R U . . .
H36C H -0.075218 0.659619 0.474531 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3358(6) 1.0419(6) 0.1833(3) 0.0497(16) Uani 1 1 d . . . . .
H37A H 0.388011 1.004351 0.201187 0.060 Uiso 1 1 calc R U . . .
H37B H 0.346193 1.109216 0.213748 0.060 Uiso 1 1 calc R U . . .
H37C H 0.355268 1.067541 0.136822 0.060 Uiso 1 1 calc R U . . .
C38 C 0.2786(5) 0.5347(5) 0.4904(3) 0.0429(14) Uani 1 1 d . . . . .
H38A H 0.267869 0.453707 0.497161 0.052 Uiso 1 1 calc R U . . .
H38B H 0.224892 0.537599 0.451419 0.052 Uiso 1 1 calc R U . . .
H38C H 0.261265 0.567896 0.532289 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6189(6) 1.1069(6) 0.3647(4) 0.0522(17) Uani 1 1 d . . . . .
H39A H 0.628699 1.060099 0.326486 0.063 Uiso 1 1 calc R U . . .
H39B H 0.681751 1.119758 0.401649 0.063 Uiso 1 1 calc R U . . .
H39C H 0.622918 1.182049 0.348303 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4224(7) 0.2881(5) 0.3598(3) 0.0477(16) Uani 1 1 d . . . . .
H40A H 0.375004 0.331092 0.373587 0.057 Uiso 1 1 calc R U . . .
H40B H 0.477354 0.288112 0.398891 0.057 Uiso 1 1 calc R U . . .
H40C H 0.370314 0.207743 0.345567 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7718(5) 0.8829(5) 0.2662(3) 0.0397(13) Uani 1 1 d . . . . .
H41A H 0.831714 0.861418 0.246166 0.048 Uiso 1 1 calc R U . . .
H41B H 0.804686 0.966615 0.278419 0.048 Uiso 1 1 calc R U . . .
H41C H 0.703150 0.863989 0.232457 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1411(6) 0.2028(5) 0.1669(3) 0.0418(13) Uani 1 1 d . . . . .
H42A H 0.158869 0.236839 0.214839 0.050 Uiso 1 1 calc R U . . .
H42B H 0.196446 0.164818 0.158494 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0146(6) 0.1143(6) 0.1566(4) 0.0504(16) Uani 1 1 d . . . . .
H43A H 0.007556 0.046100 0.183900 0.061 Uiso 1 1 calc R U . . .
H43B H -0.004299 0.087396 0.107372 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6190(5) 0.7102(5) 0.0446(3) 0.0318(11) Uani 1 1 d . . . . .
H44A H 0.571830 0.755285 0.057010 0.038 Uiso 1 1 calc R U . . .
H44B H 0.595912 0.680051 -0.003972 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7492(5) 0.7837(5) 0.0555(3) 0.0368(12) Uani 1 1 d . . . . .
H45A H 0.794536 0.735339 0.046104 0.044 Uiso 1 1 calc R U . . .
H45B H 0.769899 0.814040 0.104192 0.044 Uiso 1 1 calc R U . . .
C46 C -0.0457(6) 0.4824(6) 0.2501(3) 0.0426(14) Uani 1 1 d . . . . .
H46A H 0.012633 0.545615 0.280973 0.051 Uiso 1 1 calc R U . . .
H46B H -0.007786 0.429984 0.234915 0.051 Uiso 1 1 calc R U . . .
C47 C -0.1528(6) 0.4153(7) 0.2878(3) 0.0505(16) Uani 1 1 d . . . . .
H47A H -0.209409 0.349966 0.257554 0.061 Uiso 1 1 calc R U . . .
H47B H -0.192853 0.466935 0.300916 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2836(7) 0.8159(7) -0.0158(4) 0.0545(17) Uani 1 1 d . . . . .
H48A H 0.321589 0.867701 0.025726 0.065 Uiso 1 1 calc R U . . .
H48B H 0.215857 0.833638 -0.034601 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3475(8) 0.5955(9) 0.2604(6) 0.086(3) Uani 1 1 d . . . . .
H50A H 0.422198 0.622708 0.290625 0.104 Uiso 1 1 calc R U . . .
H50B H 0.361940 0.565136 0.216091 0.104 Uiso 1 1 calc R U . . .
C51 C 0.3156(11) 0.6884(11) 0.2483(9) 0.127(5) Uani 1 1 d . . . . .
H51A H 0.305119 0.722343 0.292488 0.152 Uiso 1 1 calc R U . . .
H51B H 0.239928 0.662020 0.219040 0.152 Uiso 1 1 calc R U . . .
C52 C 0.0701(11) 1.1440(12) 0.3642(5) 0.100(4) Uani 1 1 d . . . . .
H52A H 0.141001 1.207440 0.385302 0.120 Uiso 1 1 calc R U . . .
H52B H 0.024931 1.175985 0.333370 0.120 Uiso 1 1 calc R U . . .
H52C H 0.093175 1.089753 0.337650 0.120 Uiso 1 1 calc R U . . .
C53 C -0.0033(16) 1.0818(11) 0.4188(6) 0.131(6) Uani 1 1 d . . . . .
H53A H -0.034748 1.136695 0.438437 0.157 Uiso 1 1 calc R U . . .
H53B H -0.071826 1.017832 0.394568 0.157 Uiso 1 1 calc R U . . .
C54 C 0.0328(11) 1.0335(9) 0.4744(5) 0.089(3) Uani 1 1 d . . . . .
H54A H 0.096985 1.099624 0.500188 0.106 Uiso 1 1 calc R U . . .
H54B H 0.071306 0.985159 0.454369 0.106 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
C49 C48 1.496(10) . ?
C49 Br4B 1.795(12) . ?
C49 Br4A 1.926(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
Br1 C43 1.925(7) . ?
Br2 C45 1.962(6) . ?
Br3 C47 1.940(6) . ?
Cl1 C50 1.775(10) . ?
Cl2 C51 1.834(12) . ?
O1 C36 1.382(8) . ?
O1 C3 1.385(7) . ?
O2 C6 1.392(6) . ?
O2 C37 1.418(8) . ?
O3 C10 1.378(6) . ?
O3 C38 1.424(7) . ?
O4 C13 1.382(6) . ?
O4 C39 1.416(8) . ?
O5 C17 1.372(6) . ?
O5 C40 1.432(7) . ?
O6 C20 1.372(6) . ?
O6 C41 1.427(6) . ?
O7 C24 1.376(7) . ?
O7 C42 1.439(6) . ?
O8 C27 1.385(6) . ?
O8 C44 1.413(6) . ?
O9 C31 1.394(7) . ?
O9 C46 1.455(7) . ?
O10 C48 1.393(8) . ?
O10 C34 1.395(7) . ?
C1 C2 1.389(8) . ?
C1 C6 1.394(8) . ?
C1 C35 1.527(7) . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(8) . ?
C4 C5 1.398(7) . ?
C4 C7 1.521(7) . ?
C5 C6 1.395(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.518(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.401(7) . ?
C8 C9 1.405(7) . ?
C9 C10 1.396(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(7) . ?
C11 C12 1.401(7) . ?
C11 C14 1.513(7) . ?
C12 C13 1.395(7) . ?
C12 H12 0.9500 . ?
C14 C15 1.515(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.382(7) . ?
C15 C20 1.412(7) . ?
C16 C17 1.393(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(7) . ?
C18 C19 1.386(7) . ?
C18 C21 1.522(7) . ?
C19 C20 1.393(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.526(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.387(7) . ?
C22 C23 1.390(8) . ?
C23 C24 1.395(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(7) . ?
C25 C26 1.397(8) . ?
C25 C28 1.520(6) . ?
C26 C27 1.400(7) . ?
C26 H26 0.9500 . ?
C28 C29 1.529(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.372(8) . ?
C29 C34 1.400(8) . ?
C30 C31 1.404(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(8) . ?
C32 C33 1.402(8) . ?
C32 C35 1.529(8) . ?
C33 C34 1.393(8) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.519(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.507(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.516(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 C51 1.379(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.477(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.376(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C54 1.404(18) 2_576 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
C48 C49 Br4B 136.6(8) . . ?
C48 C49 Br4A 111.3(6) . . ?
C48 C49 H49A 109.4 . . ?
Br4A C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
Br4A C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C48 C49 H49C 103.0 . . ?
Br4B C49 H49C 103.0 . . ?
C48 C49 H49D 103.0 . . ?
Br4B C49 H49D 103.0 . . ?
H49C C49 H49D 105.1 . . ?
C36 O1 C3 119.4(5) . . ?
C6 O2 C37 116.4(4) . . ?
C10 O3 C38 116.8(4) . . ?
C13 O4 C39 117.5(4) . . ?
C17 O5 C40 116.4(4) . . ?
C20 O6 C41 117.9(4) . . ?
C24 O7 C42 117.1(4) . . ?
C27 O8 C44 118.3(4) . . ?
C31 O9 C46 113.7(4) . . ?
C48 O10 C34 117.9(5) . . ?
C2 C1 C6 118.7(5) . . ?
C2 C1 C35 120.1(5) . . ?
C6 C1 C35 121.1(5) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O1 C3 C2 124.3(5) . . ?
O1 C3 C4 116.2(5) . . ?
C2 C3 C4 119.5(5) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 C7 119.2(5) . . ?
C3 C4 C7 121.2(5) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O2 C6 C1 117.3(4) . . ?
O2 C6 C5 121.8(5) . . ?
C1 C6 C5 121.0(5) . . ?
C8 C7 C4 110.2(4) . . ?
C8 C7 H7A 109.6 . . ?
C4 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C4 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C13 C8 C9 118.8(4) . . ?
C13 C8 C7 121.1(5) . . ?
C9 C8 C7 120.1(5) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O3 C10 C11 116.4(4) . . ?
O3 C10 C9 122.5(5) . . ?
C11 C10 C9 121.2(5) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 C14 121.3(4) . . ?
C12 C11 C14 120.0(5) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O4 C13 C12 123.6(5) . . ?
O4 C13 C8 116.0(4) . . ?
C12 C13 C8 120.3(5) . . ?
C11 C14 C15 113.4(4) . . ?
C11 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C20 118.4(4) . . ?
C16 C15 C14 121.4(4) . . ?
C20 C15 C14 120.1(4) . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
O5 C17 C16 124.3(4) . . ?
O5 C17 C18 116.5(4) . . ?
C16 C17 C18 119.2(5) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 C21 120.8(4) . . ?
C17 C18 C21 120.4(5) . . ?
C18 C19 C20 121.8(5) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
O6 C20 C19 124.3(4) . . ?
O6 C20 C15 116.0(4) . . ?
C19 C20 C15 119.7(5) . . ?
C18 C21 C22 110.1(4) . . ?
C18 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C18 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 119.0(4) . . ?
C27 C22 C21 121.4(5) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O7 C24 C23 123.9(5) . . ?
O7 C24 C25 116.5(4) . . ?
C23 C24 C25 119.6(5) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C28 121.4(5) . . ?
C24 C25 C28 120.0(5) . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O8 C27 C22 116.4(4) . . ?
O8 C27 C26 123.2(5) . . ?
C22 C27 C26 120.4(5) . . ?
C25 C28 C29 111.4(4) . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C34 117.4(5) . . ?
C30 C29 C28 121.4(5) . . ?
C34 C29 C28 121.2(5) . . ?
C29 C30 C31 121.9(5) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C32 C31 O9 119.1(5) . . ?
C32 C31 C30 120.8(5) . . ?
O9 C31 C30 120.1(5) . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 C35 121.9(5) . . ?
C33 C32 C35 120.0(5) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 O10 122.6(5) . . ?
C33 C34 C29 121.4(5) . . ?
O10 C34 C29 116.1(5) . . ?
C1 C35 C32 112.3(4) . . ?
C1 C35 H35A 109.1 . . ?
C32 C35 H35A 109.1 . . ?
C1 C35 H35B 109.1 . . ?
C32 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 C43 108.1(5) . . ?
O7 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O7 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 Br1 112.9(5) . . ?
C42 C43 H43A 109.0 . . ?
Br1 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
Br1 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
O8 C44 C45 103.7(4) . . ?
O8 C44 H44A 111.0 . . ?
C45 C44 H44A 111.0 . . ?
O8 C44 H44B 111.0 . . ?
C45 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
C44 C45 Br2 110.5(3) . . ?
C44 C45 H45A 109.5 . . ?
Br2 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
Br2 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O9 C46 C47 107.4(5) . . ?
O9 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
O9 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 Br3 108.3(4) . . ?
C46 C47 H47A 110.0 . . ?
Br3 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
Br3 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
O10 C48 C49 106.8(6) . . ?
O10 C48 H48A 110.4 . . ?
C49 C48 H48A 110.4 . . ?
O10 C48 H48B 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C51 C50 Cl1 112.8(8) . . ?
C51 C50 H50A 109.0 . . ?
Cl1 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
Cl1 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 Cl2 108.8(9) . . ?
C50 C51 H51A 109.9 . . ?
Cl2 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
Cl2 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C52 126.3(15) . . ?
C54 C53 H53A 105.7 . . ?
C52 C53 H53A 105.7 . . ?
C54 C53 H53B 105.7 . . ?
C52 C53 H53B 105.7 . . ?
H53A C53 H53B 106.2 . . ?
C53 C54 C54 129.8(15) . 2_576 ?
C53 C54 H54A 104.8 . . ?
C54 C54 H54A 104.8 2_576 . ?
C53 C54 H54B 104.8 . . ?
C54 C54 H54B 104.8 2_576 . ?
H54A C54 H54B 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.6(8) . . . . ?
C35 C1 C2 C3 174.9(5) . . . . ?
C36 O1 C3 C2 -5.0(8) . . . . ?
C36 O1 C3 C4 175.7(6) . . . . ?
C1 C2 C3 O1 -178.7(5) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
O1 C3 C4 C5 179.5(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
O1 C3 C4 C7 2.8(7) . . . . ?
C2 C3 C4 C7 -176.6(5) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C7 C4 C5 C6 176.9(4) . . . . ?
C37 O2 C6 C1 -172.6(5) . . . . ?
C37 O2 C6 C5 7.4(7) . . . . ?
C2 C1 C6 O2 -178.2(4) . . . . ?
C35 C1 C6 O2 5.3(7) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C35 C1 C6 C5 -174.7(5) . . . . ?
C4 C5 C6 O2 179.0(4) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C5 C4 C7 C8 -76.7(6) . . . . ?
C3 C4 C7 C8 100.0(6) . . . . ?
C4 C7 C8 C13 94.0(6) . . . . ?
C4 C7 C8 C9 -82.7(6) . . . . ?
C13 C8 C9 C10 2.5(7) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
C38 O3 C10 C11 -175.1(5) . . . . ?
C38 O3 C10 C9 3.3(7) . . . . ?
C8 C9 C10 O3 -178.4(4) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
O3 C10 C11 C12 178.1(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
O3 C10 C11 C14 -2.3(6) . . . . ?
C9 C10 C11 C14 179.3(4) . . . . ?
C10 C11 C12 C13 -1.7(7) . . . . ?
C14 C11 C12 C13 178.6(4) . . . . ?
C39 O4 C13 C12 4.8(7) . . . . ?
C39 O4 C13 C8 -176.6(5) . . . . ?
C11 C12 C13 O4 -177.2(4) . . . . ?
C11 C12 C13 C8 4.3(7) . . . . ?
C9 C8 C13 O4 176.8(4) . . . . ?
C7 C8 C13 O4 0.0(6) . . . . ?
C9 C8 C13 C12 -4.6(7) . . . . ?
C7 C8 C13 C12 178.7(4) . . . . ?
C10 C11 C14 C15 86.5(6) . . . . ?
C12 C11 C14 C15 -93.8(5) . . . . ?
C11 C14 C15 C16 -97.0(6) . . . . ?
C11 C14 C15 C20 81.6(6) . . . . ?
C20 C15 C16 C17 -1.7(7) . . . . ?
C14 C15 C16 C17 176.8(4) . . . . ?
C40 O5 C17 C16 6.6(7) . . . . ?
C40 O5 C17 C18 -173.5(5) . . . . ?
C15 C16 C17 O5 -178.9(5) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
O5 C17 C18 C19 -179.8(4) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
O5 C17 C18 C21 4.1(7) . . . . ?
C16 C17 C18 C21 -176.0(4) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C21 C18 C19 C20 175.3(4) . . . . ?
C41 O6 C20 C19 13.0(7) . . . . ?
C41 O6 C20 C15 -166.9(5) . . . . ?
C18 C19 C20 O6 -179.6(4) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C16 C15 C20 O6 -179.1(4) . . . . ?
C14 C15 C20 O6 2.3(7) . . . . ?
C16 C15 C20 C19 0.9(7) . . . . ?
C14 C15 C20 C19 -177.7(4) . . . . ?
C19 C18 C21 C22 -85.1(6) . . . . ?
C17 C18 C21 C22 90.9(5) . . . . ?
C18 C21 C22 C27 90.4(6) . . . . ?
C18 C21 C22 C23 -86.8(6) . . . . ?
C27 C22 C23 C24 -0.3(7) . . . . ?
C21 C22 C23 C24 177.0(4) . . . . ?
C42 O7 C24 C23 0.4(7) . . . . ?
C42 O7 C24 C25 179.3(5) . . . . ?
C22 C23 C24 O7 -179.9(5) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
O7 C24 C25 C26 -179.6(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
O7 C24 C25 C28 1.0(7) . . . . ?
C23 C24 C25 C28 -180.0(4) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C28 C25 C26 C27 178.5(4) . . . . ?
C44 O8 C27 C22 -178.0(4) . . . . ?
C44 O8 C27 C26 1.7(7) . . . . ?
C23 C22 C27 O8 178.5(4) . . . . ?
C21 C22 C27 O8 1.3(7) . . . . ?
C23 C22 C27 C26 -1.2(7) . . . . ?
C21 C22 C27 C26 -178.4(4) . . . . ?
C25 C26 C27 O8 -177.9(4) . . . . ?
C25 C26 C27 C22 1.8(7) . . . . ?
C26 C25 C28 C29 -86.5(6) . . . . ?
C24 C25 C28 C29 92.8(6) . . . . ?
C25 C28 C29 C30 -90.0(6) . . . . ?
C25 C28 C29 C34 89.2(6) . . . . ?
C34 C29 C30 C31 -0.6(7) . . . . ?
C28 C29 C30 C31 178.6(4) . . . . ?
C46 O9 C31 C32 -118.3(5) . . . . ?
C46 O9 C31 C30 63.6(6) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C29 C30 C31 O9 178.9(4) . . . . ?
O9 C31 C32 C33 -177.9(4) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
O9 C31 C32 C35 2.6(7) . . . . ?
C30 C31 C32 C35 -179.3(4) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C35 C32 C33 C34 178.1(5) . . . . ?
C32 C33 C34 O10 -178.6(5) . . . . ?
C32 C33 C34 C29 1.7(8) . . . . ?
C48 O10 C34 C33 -2.8(8) . . . . ?
C48 O10 C34 C29 176.9(5) . . . . ?
C30 C29 C34 C33 -0.7(7) . . . . ?
C28 C29 C34 C33 -179.9(5) . . . . ?
C30 C29 C34 O10 179.7(4) . . . . ?
C28 C29 C34 O10 0.4(7) . . . . ?
C2 C1 C35 C32 -99.0(6) . . . . ?
C6 C1 C35 C32 77.5(7) . . . . ?
C31 C32 C35 C1 85.5(6) . . . . ?
C33 C32 C35 C1 -94.0(6) . . . . ?
C24 O7 C42 C43 -170.2(5) . . . . ?
O7 C42 C43 Br1 -67.5(6) . . . . ?
C27 O8 C44 C45 176.6(4) . . . . ?
O8 C44 C45 Br2 177.4(3) . . . . ?
C31 O9 C46 C47 -168.3(5) . . . . ?
O9 C46 C47 Br3 -177.3(4) . . . . ?
C34 O10 C48 C49 -178.9(6) . . . . ?
Br4B C49 C48 O10 107.3(10) . . . . ?
Br4A C49 C48 O10 176.3(5) . . . . ?
Cl1 C50 C51 Cl2 -177.8(7) . . . . ?
C52 C53 C54 C54 -175.0(14) . . . 2_576 ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.162

