# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_tx697
_database_code_depnum_ccdc_archive 'CCDC 1916920'
loop_
_audit_author_name
_audit_author_address
'Yongjun Li'
;Institute of Chemistry, CAS
China
;
_audit_update_record             
;
2019-05-18 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H46 Br2), C H Cl3'
_chemical_formula_sum            'C97 H93 Br4 Cl3'
_chemical_formula_weight         1684.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.72990(10)
_cell_length_b                   18.8178(2)
_cell_length_c                   19.8528(2)
_cell_angle_alpha                69.7840(10)
_cell_angle_beta                 76.9750(10)
_cell_angle_gamma                70.2810(10)
_cell_volume                     4169.07(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37917
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.2840
_cell_measurement_theta_min      2.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.231
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.630
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  25.00   0.50    0.05    --  -47.20  92.00  34.00  180
  2  ω    -19.00  72.00   0.50    0.05    --   47.20 -92.00 -78.00  182
  3  ω   -167.00 -77.00   0.50    0.10    --  -99.00 -92.00 -78.00  180
  4  ω    -72.00 -45.00   0.50    0.10    --  -99.00  92.00  34.00   54
  5  ω     32.00 102.00   0.50    0.10    --  103.25 -92.00 -78.00  140
  6  ω    113.00 140.00   0.50    0.10    --  103.25  92.00  34.00   54
  7  ω   -112.00 -82.00   0.50    0.05    --  -47.20-125.00 150.00   60
  8  ω    -60.00  25.00   0.50    0.05    --  -47.20  38.00 -30.00  170
  9  ω   -113.00 -84.00   0.50    0.05    --  -47.20-125.00 -30.00   58
 10  ω   -120.00 -80.00   0.50    0.05    --  -47.20-125.00  60.00   80
 11  ω    -60.00  17.00   0.50    0.05    --  -47.20  19.00  90.00  154
 12  ω      5.00  60.00   0.50    0.05    --   47.20 -38.00  60.00  110
 13  ω   -164.00 -98.00   0.50    0.10    --  -99.00 -45.00 -30.00  132
 14  ω   -117.00 -35.00   0.50    0.10    --  -99.00 125.00  30.00  164
 15  ω   -147.00-121.00   0.50    0.10    --  -99.00 -45.00-150.00   52
 16  ω   -150.00 -89.00   0.50    0.10    --  -99.00 -94.00  30.00  122
 17  ω     32.00  65.00   0.50    0.10    --  103.25 -77.00 150.00   66
 18  ω     89.00 168.00   0.50    0.10    --  103.25  61.00-180.00  158
 19  ω     31.00 120.00   0.50    0.10    --  103.25 -61.00 -90.00  178
 20  ω     31.00 115.00   0.50    0.10    --  103.25-125.00 150.00  168
 21  ω     35.00 108.00   0.50    0.10    --  103.25 -94.00 150.00  146
 22  ω     94.00 168.00   0.50    0.10    --  103.25 125.00   0.00  148
 23  ω     87.00 115.00   0.50    0.10    --  103.25-125.00  60.00   56
 24  ω    109.00 161.00   0.50    0.10    --  103.25  15.00 -90.00  104
 25  ω     34.00 116.00   0.50    0.10    --  103.25 -45.00 -60.00  164
 26  ω     31.00 108.00   0.50    0.10    --  103.25 -94.00-120.00  154
 27  ω     75.00 107.00   0.50    0.10    --  103.25 -77.00 150.00   64
 28  ω    105.00 166.00   0.50    0.10    --  103.25  30.00 120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0235592000
_diffrn_orient_matrix_UB_12      0.0214129000
_diffrn_orient_matrix_UB_13      0.0712336000
_diffrn_orient_matrix_UB_21      0.0894290000
_diffrn_orient_matrix_UB_22      0.0452776000
_diffrn_orient_matrix_UB_23      -0.0288047000
_diffrn_orient_matrix_UB_31      -0.0907150000
_diffrn_orient_matrix_UB_32      0.0759584000
_diffrn_orient_matrix_UB_33      -0.0322424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15102
_reflns_number_total             16627
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         16627
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+4.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C5AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C49(H49)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C11(H11), C13(H13), C22(H22), C24(H24), C26(H26), C36(H36),
 C38(H38), C40(H40), C2A(H2A), C4A(H4A), C11A(H11A), C13A(H13A), C22A(H22A),
 C24A(H24A), C26A(H26A), C36A(H36A), C38A(H38A), C40A(H40A)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F),
 C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C46A(H46D,
 H46E,H46F), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F), C0AA(H0AA,H0AB,H0AC),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C4AA(H4AA,
 H4AB,H4AC), C5AA(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.64526(2) 0.78598(2) 1.06339(2) 0.04501(8) Uani 1 1 d . . . . .
Br2 Br 1.09555(3) 0.32861(2) 1.28578(2) 0.05107(9) Uani 1 1 d . . . . .
C1 C 0.64079(19) 0.73905(14) 0.99400(13) 0.0325(5) Uani 1 1 d . . . . .
C2 C 0.57391(19) 0.78311(14) 0.93892(13) 0.0330(5) Uani 1 1 d . . . . .
H2 H 0.530567 0.834457 0.937172 0.040 Uiso 1 1 calc R . . . .
C3 C 0.57161(19) 0.75058(14) 0.88632(13) 0.0318(5) Uani 1 1 d . . . . .
C4 C 0.6387(2) 0.67362(14) 0.88937(13) 0.0337(5) Uani 1 1 d . . . . .
H4 H 0.639345 0.652024 0.853579 0.040 Uiso 1 1 calc R . . . .
C5 C 0.70438(19) 0.62906(14) 0.94505(13) 0.0316(5) Uani 1 1 d . . . . .
C6 C 0.7712(2) 0.54948(15) 0.95119(13) 0.0351(5) Uani 1 1 d . . . . .
C7 C 0.8335(2) 0.48357(14) 0.96871(13) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.9067(2) 0.41343(14) 1.00136(13) 0.0346(5) Uani 1 1 d . . . . .
C9 C 0.9697(2) 0.35966(14) 1.03975(13) 0.0352(5) Uani 1 1 d . . . . .
C10 C 1.03575(19) 0.30903(14) 1.09688(13) 0.0308(5) Uani 1 1 d . . . . .
C11 C 1.10029(19) 0.23240(14) 1.09868(13) 0.0324(5) Uani 1 1 d . . . . .
H11 H 1.103080 0.213708 1.060451 0.039 Uiso 1 1 calc R . . . .
C12 C 1.16111(18) 0.18262(13) 1.15633(13) 0.0303(5) Uani 1 1 d . . . . .
C13 C 1.15599(19) 0.21239(14) 1.21256(13) 0.0329(5) Uani 1 1 d . . . . .
H13 H 1.193840 0.180220 1.252279 0.039 Uiso 1 1 calc R . . . .
C14 C 1.09476(19) 0.28979(15) 1.20977(13) 0.0334(5) Uani 1 1 d . . . . .
C15 C 1.03300(18) 0.34014(14) 1.15329(13) 0.0306(5) Uani 1 1 d . . . . .
C16 C 0.96660(19) 0.41974(14) 1.14826(13) 0.0320(5) Uani 1 1 d . . . . .
C17 C 0.90572(19) 0.48565(14) 1.12876(13) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.83393(19) 0.55614(14) 1.09519(13) 0.0316(5) Uani 1 1 d . . . . .
C19 C 0.77253(19) 0.61206(14) 1.05682(13) 0.0321(5) Uani 1 1 d . . . . .
C20 C 0.70567(18) 0.66140(14) 0.99995(13) 0.0310(5) Uani 1 1 d . . . . .
C21 C 0.49780(19) 0.79461(14) 0.82809(13) 0.0325(5) Uani 1 1 d . . . . .
C22 C 0.3839(2) 0.82870(15) 0.84590(14) 0.0356(5) Uani 1 1 d . . . . .
H22 H 0.355756 0.826111 0.893907 0.043 Uiso 1 1 calc R . . . .
C23 C 0.3114(2) 0.86668(15) 0.79288(14) 0.0359(5) Uani 1 1 d . . . . .
C24 C 0.3580(2) 0.87227(14) 0.72137(14) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.310921 0.898830 0.685308 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4728(2) 0.83961(14) 0.70116(13) 0.0331(5) Uani 1 1 d . . . . .
C26 C 0.54126(19) 0.79985(14) 0.75636(13) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.617313 0.776452 0.744948 0.039 Uiso 1 1 calc R . . . .
C27 C 0.1852(2) 0.90204(17) 0.81419(16) 0.0437(6) Uani 1 1 d . . . . .
C28 C 0.1438(3) 0.8529(2) 0.8882(2) 0.0694(10) Uani 1 1 d . . . . .
H28A H 0.158829 0.799548 0.887728 0.104 Uiso 1 1 calc GR . . . .
H28B H 0.064300 0.874939 0.899044 0.104 Uiso 1 1 calc GR . . . .
H28C H 0.182098 0.853391 0.924480 0.104 Uiso 1 1 calc GR . . . .
C29 C 0.1676(3) 0.9847(2) 0.8204(3) 0.0767(12) Uani 1 1 d . . . . .
H29A H 0.210104 0.980307 0.856651 0.115 Uiso 1 1 calc GR . . . .
H29B H 0.089264 1.007662 0.833732 0.115 Uiso 1 1 calc GR . . . .
H29C H 0.192593 1.017531 0.774704 0.115 Uiso 1 1 calc GR . . . .
C30 C 0.1151(3) 0.9087(4) 0.7596(3) 0.124(3) Uani 1 1 d . . . . .
H30A H 0.139387 0.940518 0.713016 0.187 Uiso 1 1 calc GR . . . .
H30B H 0.037538 0.932837 0.773766 0.187 Uiso 1 1 calc GR . . . .
H30C H 0.123649 0.857000 0.756982 0.187 Uiso 1 1 calc GR . . . .
C31 C 0.5208(2) 0.84629(16) 0.62188(14) 0.0407(6) Uani 1 1 d . . . . .
C32 C 0.4774(5) 0.9332(3) 0.5748(2) 0.0593(14) Uani 0.682(7) 1 d . . P A 1
H32A H 0.501993 0.936570 0.524641 0.089 Uiso 0.682(7) 1 calc GR . P A 1
H32B H 0.506710 0.966581 0.588085 0.089 Uiso 0.682(7) 1 calc GR . P A 1
H32C H 0.396719 0.950043 0.582495 0.089 Uiso 0.682(7) 1 calc GR . P A 1
C33 C 0.4736(5) 0.7962(4) 0.5951(3) 0.0673(17) Uani 0.682(7) 1 d . . P A 1
H33A H 0.392967 0.814007 0.601471 0.101 Uiso 0.682(7) 1 calc GR . P A 1
H33B H 0.498512 0.741686 0.622472 0.101 Uiso 0.682(7) 1 calc GR . P A 1
H33C H 0.500278 0.801971 0.544805 0.101 Uiso 0.682(7) 1 calc GR . P A 1
C34 C 0.6463(4) 0.8215(5) 0.6096(3) 0.0702(19) Uani 0.682(7) 1 d . . P A 1
H34A H 0.670897 0.830201 0.558727 0.105 Uiso 0.682(7) 1 calc GR . P A 1
H34B H 0.673994 0.766452 0.634647 0.105 Uiso 0.682(7) 1 calc GR . P A 1
H34C H 0.674681 0.851934 0.627418 0.105 Uiso 0.682(7) 1 calc GR . P A 1
C35 C 1.22878(18) 0.10041(13) 1.15682(13) 0.0304(5) Uani 1 1 d . . . . .
C36 C 1.31578(19) 0.05848(13) 1.19984(13) 0.0312(5) Uani 1 1 d . . . . .
H36 H 1.331773 0.082189 1.228882 0.037 Uiso 1 1 calc R . . . .
C37 C 1.37928(19) -0.01834(14) 1.20013(13) 0.0323(5) Uani 1 1 d . . . . .
C38 C 1.3554(2) -0.05154(14) 1.15467(14) 0.0351(5) Uani 1 1 d . . . . .
H38 H 1.398004 -0.102335 1.153855 0.042 Uiso 1 1 calc R . . . .
C39 C 1.2701(2) -0.01157(14) 1.11036(13) 0.0333(5) Uani 1 1 d . . . . .
C40 C 1.20692(19) 0.06423(14) 1.11277(13) 0.0333(5) Uani 1 1 d . . . . .
H40 H 1.148607 0.091505 1.084328 0.040 Uiso 1 1 calc R . . . .
C41 C 1.4766(2) -0.06368(15) 1.24657(15) 0.0393(5) Uani 1 1 d . . . . .
C42 C 1.4514(4) -0.0407(2) 1.3162(2) 0.0851(14) Uani 1 1 d . . . . .
H42A H 1.457689 0.011618 1.305353 0.128 Uiso 1 1 calc GR . . . .
H42B H 1.504094 -0.077269 1.348865 0.128 Uiso 1 1 calc GR . . . .
H42C H 1.376423 -0.041970 1.338146 0.128 Uiso 1 1 calc GR . . . .
C43 C 1.5813(3) -0.0435(3) 1.2041(3) 0.106(2) Uani 1 1 d . . . . .
H43A H 1.596130 -0.055966 1.159267 0.158 Uiso 1 1 calc GR . . . .
H43B H 1.643507 -0.073452 1.231488 0.158 Uiso 1 1 calc GR . . . .
H43C H 1.571352 0.011877 1.194335 0.158 Uiso 1 1 calc GR . . . .
C44 C 1.4956(3) -0.15262(18) 1.2677(2) 0.0627(9) Uani 1 1 d . . . . .
H44A H 1.425532 -0.164643 1.288376 0.094 Uiso 1 1 calc GR . . . .
H44B H 1.548332 -0.178811 1.302479 0.094 Uiso 1 1 calc GR . . . .
H44C H 1.524829 -0.170440 1.225503 0.094 Uiso 1 1 calc GR . . . .
C45 C 1.2510(2) -0.04756(15) 1.05727(14) 0.0383(5) Uani 1 1 d . . . . .
C46 C 1.2954(5) -0.1390(2) 1.0802(3) 0.0549(13) Uani 0.767(9) 1 d . . P B 1
H46A H 1.374995 -0.154824 1.081784 0.082 Uiso 0.767(9) 1 calc GR . P B 1
H46B H 1.280070 -0.158546 1.045767 0.082 Uiso 0.767(9) 1 calc GR . P B 1
H46C H 1.258500 -0.160251 1.127160 0.082 Uiso 0.767(9) 1 calc GR . P B 1
C47 C 1.3211(8) -0.0184(4) 0.9858(3) 0.083(2) Uani 0.767(9) 1 d . U P B 1
H47A H 1.288391 0.037064 0.964777 0.124 Uiso 0.767(9) 1 calc GR . P B 1
H47B H 1.322418 -0.046498 0.953226 0.124 Uiso 0.767(9) 1 calc GR . P B 1
H47C H 1.396413 -0.027562 0.994407 0.124 Uiso 0.767(9) 1 calc GR . P B 1
C48 C 1.1295(4) -0.0273(5) 1.0489(5) 0.083(2) Uani 0.767(9) 1 d . U P B 1
H48A H 1.088938 -0.047402 1.094799 0.124 Uiso 0.767(9) 1 calc GR . P B 1
H48B H 1.122365 -0.050404 1.014638 0.124 Uiso 0.767(9) 1 calc GR . P B 1
H48C H 1.099361 0.029087 1.032007 0.124 Uiso 0.767(9) 1 calc GR . P B 1
Br1A Br -0.38783(3) 1.30520(2) 0.50817(2) 0.04568(8) Uani 1 1 d . . . . .
Br2A Br -0.21498(3) 0.86805(2) 0.38008(2) 0.06314(11) Uani 1 1 d . . . . .
C1A C -0.2969(2) 1.24590(14) 0.58374(12) 0.0315(5) Uani 1 1 d . . . . .
C2A C -0.28989(19) 1.28164(14) 0.63259(13) 0.0308(5) Uani 1 1 d . . . . .
H2A H -0.331129 1.333848 0.628750 0.037 Uiso 1 1 calc R . . . .
C3A C -0.22126(19) 1.23939(13) 0.68721(12) 0.0301(5) Uani 1 1 d . . . . .
C4A C -0.1606(2) 1.16069(14) 0.69208(13) 0.0335(5) Uani 1 1 d . . . . .
H4A H -0.114636 1.131925 0.728528 0.040 Uiso 1 1 calc R . . . .
C5A C -0.1678(2) 1.12490(14) 0.64344(13) 0.0326(5) Uani 1 1 d . . . . .
C6A C -0.1065(2) 1.04482(15) 0.64727(14) 0.0378(5) Uani 1 1 d . . . . .
C7A C -0.0639(2) 0.98123(15) 0.63754(14) 0.0380(5) Uani 1 1 d . . . . .
C8A C -0.0282(2) 0.91536(15) 0.61416(15) 0.0400(6) Uani 1 1 d . . . . .
C9A C -0.0097(2) 0.86748(15) 0.58291(15) 0.0399(6) Uani 1 1 d . . . . .
C10A C -0.0146(2) 0.82544(14) 0.53616(14) 0.0356(5) Uani 1 1 d . . . . .
C11A C 0.0536(2) 0.74906(14) 0.54014(14) 0.0373(5) Uani 1 1 d . . . . .
H11A H 0.107413 0.725418 0.572108 0.045 Uiso 1 1 calc R . . . .
C12A C 0.0433(2) 0.70707(14) 0.49740(13) 0.0343(5) Uani 1 1 d . . . . .
C13A C -0.0379(2) 0.74470(14) 0.44961(13) 0.0365(5) Uani 1 1 d . . . . .
H13A H -0.047845 0.717901 0.421042 0.044 Uiso 1 1 calc R . . . .
C14A C -0.1036(2) 0.82131(15) 0.44437(13) 0.0370(5) Uani 1 1 d . . . . .
C15A C -0.0941(2) 0.86474(14) 0.48587(13) 0.0336(5) Uani 1 1 d . . . . .
C16A C -0.1578(2) 0.94448(14) 0.48178(13) 0.0357(5) Uani 1 1 d . . . . .
C17A C -0.1953(2) 1.00891(14) 0.49074(13) 0.0345(5) Uani 1 1 d . . . . .
C18A C -0.2259(2) 1.07597(14) 0.51193(13) 0.0342(5) Uani 1 1 d . . . . .
C19A C -0.2412(2) 1.12720(14) 0.53920(13) 0.0349(5) Uani 1 1 d . . . . .
C20A C -0.2373(2) 1.16797(14) 0.58695(13) 0.0315(5) Uani 1 1 d . . . . .
C21A C -0.20942(19) 1.27453(13) 0.74066(12) 0.0297(4) Uani 1 1 d . . . . .
C22A C -0.1033(2) 1.25704(14) 0.76118(13) 0.0316(5) Uani 1 1 d . . . . .
H22A H -0.040953 1.226527 0.738892 0.038 Uiso 1 1 calc R . . . .
C23A C -0.0892(2) 1.28439(14) 0.81423(13) 0.0318(5) Uani 1 1 d . . . . .
C24A C -0.1848(2) 1.32995(14) 0.84652(13) 0.0331(5) Uani 1 1 d . . . . .
H24A H -0.176492 1.348697 0.882080 0.040 Uiso 1 1 calc R . . . .
C25A C -0.2925(2) 1.34862(14) 0.82767(12) 0.0314(5) Uani 1 1 d . . . . .
C26A C -0.30308(19) 1.32069(13) 0.77377(12) 0.0302(4) Uani 1 1 d . . . . .
H26A H -0.373516 1.332970 0.759639 0.036 Uiso 1 1 calc R . . . .
C27A C 0.0258(2) 1.26668(16) 0.83806(15) 0.0399(6) Uani 1 1 d . . . . .
C28A C 0.1205(2) 1.2173(2) 0.7967(2) 0.0601(9) Uani 1 1 d . . . . .
H28D H 0.106568 1.167767 0.804702 0.090 Uiso 1 1 calc GR . . . .
H28E H 0.190612 1.207797 0.813353 0.090 Uiso 1 1 calc GR . . . .
H28F H 0.124189 1.245108 0.745970 0.090 Uiso 1 1 calc GR . . . .
C29A C 0.0500(3) 1.34472(19) 0.82567(19) 0.0521(7) Uani 1 1 d . . . . .
H29D H 0.053080 1.373033 0.775054 0.078 Uiso 1 1 calc GR . . . .
H29E H 0.120795 1.334291 0.841880 0.078 Uiso 1 1 calc GR . . . .
H29F H -0.008617 1.375889 0.852310 0.078 Uiso 1 1 calc GR . . . .
C30A C 0.0209(3) 1.2210(2) 0.91978(18) 0.0614(8) Uani 1 1 d . . . . .
H30D H -0.037820 1.252152 0.946405 0.092 Uiso 1 1 calc GR . . . .
H30E H 0.091637 1.210689 0.935979 0.092 Uiso 1 1 calc GR . . . .
H30F H 0.005803 1.171927 0.927586 0.092 Uiso 1 1 calc GR . . . .
C31A C -0.3928(2) 1.39654(16) 0.86807(14) 0.0387(5) Uani 1 1 d . . . . .
C32A C -0.3779(2) 1.47835(18) 0.85428(18) 0.0493(7) Uani 1 1 d . . . . .
H32D H -0.309600 1.472281 0.871266 0.074 Uiso 1 1 calc GR . . . .
H32E H -0.440545 1.508518 0.879590 0.074 Uiso 1 1 calc GR . . . .
H32F H -0.374310 1.505336 0.803372 0.074 Uiso 1 1 calc GR . . . .
C33A C -0.3983(3) 1.3539(2) 0.94933(16) 0.0587(8) Uani 1 1 d . . . . .
H33D H -0.403900 1.301806 0.958056 0.088 Uiso 1 1 calc GR . . . .
H33E H -0.462987 1.382947 0.974317 0.088 Uiso 1 1 calc GR . . . .
H33F H -0.331509 1.350345 0.966593 0.088 Uiso 1 1 calc GR . . . .
C34A C -0.5044(2) 1.40809(18) 0.84307(17) 0.0467(6) Uani 1 1 d . . . . .
H34D H -0.503815 1.437454 0.792741 0.070 Uiso 1 1 calc GR . . . .
H34E H -0.565264 1.436561 0.870790 0.070 Uiso 1 1 calc GR . . . .
H34F H -0.514071 1.357485 0.850017 0.070 Uiso 1 1 calc GR . . . .
C35A C 0.1142(2) 0.62415(14) 0.50441(14) 0.0342(5) Uani 1 1 d . . . . .
C36A C 0.1271(2) 0.58921(14) 0.45038(14) 0.0345(5) Uani 1 1 d . . . . .
H36A H 0.092163 0.618510 0.408935 0.041 Uiso 1 1 calc R . . . .
C37A C 0.1912(2) 0.51155(14) 0.45724(13) 0.0344(5) Uani 1 1 d . . . . .
C38A C 0.2452(2) 0.46997(14) 0.51867(14) 0.0387(5) Uani 1 1 d . . . . .
H38A H 0.290476 0.418568 0.522755 0.046 Uiso 1 1 calc R . . . .
C39A C 0.2347(2) 0.50186(15) 0.57453(14) 0.0382(5) Uani 1 1 d . . . . .
C40A C 0.1671(2) 0.57961(15) 0.56634(14) 0.0388(5) Uani 1 1 d . . . . .
H40A H 0.157203 0.602198 0.603072 0.047 Uiso 1 1 calc R . . . .
C41A C 0.2045(2) 0.47083(15) 0.39964(14) 0.0395(5) Uani 1 1 d . . . . .
C42A C 0.1287(3) 0.52074(18) 0.34070(18) 0.0571(8) Uani 1 1 d . . . . .
H42D H 0.051651 0.531850 0.362073 0.086 Uiso 1 1 calc GR . . . .
H42E H 0.139100 0.492395 0.306612 0.086 Uiso 1 1 calc GR . . . .
H42F H 0.147646 0.569419 0.316281 0.086 Uiso 1 1 calc GR . . . .
C43A C 0.1749(3) 0.39289(18) 0.43594(19) 0.0557(8) Uani 1 1 d . . . . .
H43D H 0.227378 0.358225 0.469487 0.084 Uiso 1 1 calc GR . . . .
H43E H 0.178460 0.368655 0.399816 0.084 Uiso 1 1 calc GR . . . .
H43F H 0.100233 0.402790 0.461322 0.084 Uiso 1 1 calc GR . . . .
C44A C 0.3269(3) 0.4544(2) 0.36461(18) 0.0590(8) Uani 1 1 d . . . . .
H44D H 0.344843 0.503528 0.340638 0.089 Uiso 1 1 calc GR . . . .
H44E H 0.337050 0.426769 0.330005 0.089 Uiso 1 1 calc GR . . . .
H44F H 0.375563 0.422737 0.401210 0.089 Uiso 1 1 calc GR . . . .
C45A C 0.2986(3) 0.45471(16) 0.64044(15) 0.0489(7) Uani 1 1 d . . . . .
C46A C 0.3106(5) 0.36653(19) 0.6603(2) 0.0845(14) Uani 1 1 d . . . . .
H46D H 0.237924 0.358966 0.665647 0.127 Uiso 1 1 calc GR . . . .
H46E H 0.342448 0.339557 0.704998 0.127 Uiso 1 1 calc GR . . . .
H46F H 0.358934 0.345692 0.622711 0.127 Uiso 1 1 calc GR . . . .
C47A C 0.2380(3) 0.48260(19) 0.70667(16) 0.0557(8) Uani 1 1 d . . . . .
H47D H 0.240489 0.535367 0.698530 0.084 Uiso 1 1 calc GR . . . .
H47E H 0.274284 0.448021 0.748428 0.084 Uiso 1 1 calc GR . . . .
H47F H 0.161041 0.481884 0.714546 0.084 Uiso 1 1 calc GR . . . .
C48A C 0.4167(3) 0.4677(2) 0.62104(19) 0.0677(10) Uani 1 1 d . . . . .
H48D H 0.453005 0.453443 0.577718 0.102 Uiso 1 1 calc GR . . . .
H48E H 0.460768 0.435398 0.659957 0.102 Uiso 1 1 calc GR . . . .
H48F H 0.409664 0.522235 0.613399 0.102 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.58431(10) 0.38542(7) 0.28379(7) 0.0997(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80834(10) 0.28239(9) 0.28914(8) 0.1042(4) Uani 1 1 d . . . . .
Cl3 Cl 0.71690(12) 0.35785(9) 0.15321(7) 0.1005(4) Uani 1 1 d . . . . .
C49 C 0.6866(3) 0.3173(2) 0.2436(3) 0.0778(12) Uani 1 1 d . . . . .
H49 H 0.657925 0.272587 0.251093 0.093 Uiso 1 1 calc R . . . .
C0AA C 0.5872(14) 0.7598(7) 0.6164(6) 0.081(5) Uani 0.318(7) 1 d . . P A 2
H0AA H 0.538091 0.726500 0.635970 0.121 Uiso 0.318(7) 1 calc GR . P A 2
H0AB H 0.650352 0.738789 0.643331 0.121 Uiso 0.318(7) 1 calc GR . P A 2
H0AC H 0.613220 0.762000 0.566643 0.121 Uiso 0.318(7) 1 calc GR . P A 2
C1AA C 0.4404(9) 0.8826(8) 0.5708(5) 0.065(4) Uani 0.318(7) 1 d . . P A 2
H1AA H 0.412969 0.938310 0.565047 0.097 Uiso 0.318(7) 1 calc GR . P A 2
H1AB H 0.378814 0.859804 0.588071 0.097 Uiso 0.318(7) 1 calc GR . P A 2
H1AC H 0.475783 0.874066 0.525019 0.097 Uiso 0.318(7) 1 calc GR . P A 2
C2AA C 0.6133(11) 0.8891(10) 0.6005(6) 0.068(4) Uani 0.318(7) 1 d . . P A 2
H2AA H 0.645839 0.891687 0.551461 0.102 Uiso 0.318(7) 1 calc GR . P A 2
H2AB H 0.670636 0.860533 0.632050 0.102 Uiso 0.318(7) 1 calc GR . P A 2
H2AC H 0.580894 0.941620 0.604821 0.102 Uiso 0.318(7) 1 calc GR . P A 2
C3AA C 1.1572(14) 0.0157(10) 1.0071(10) 0.053(4) Uani 0.233(9) 1 d . U P B 2
H3AA H 1.087715 0.030340 1.037003 0.079 Uiso 0.233(9) 1 calc GR . P B 2
H3AB H 1.145947 -0.007318 0.973975 0.079 Uiso 0.233(9) 1 calc GR . P B 2
H3AC H 1.181870 0.061723 0.980494 0.079 Uiso 0.233(9) 1 calc GR . P B 2
C4AA C 1.3503(13) -0.0670(16) 1.0092(11) 0.074(7) Uani 0.233(9) 1 d . . P B 2
H4AA H 1.383230 -0.023973 0.991034 0.111 Uiso 0.233(9) 1 calc GR . P B 2
H4AB H 1.331658 -0.076731 0.969541 0.111 Uiso 0.233(9) 1 calc GR . P B 2
H4AC H 1.403016 -0.113570 1.034571 0.111 Uiso 0.233(9) 1 calc GR . P B 2
C5AA C 1.202(2) -0.1133(11) 1.1006(10) 0.079(6) Uani 0.233(9) 1 d . U P B 2
H5AA H 1.248937 -0.148346 1.137503 0.119 Uiso 0.233(9) 1 calc GR . P B 2
H5AB H 1.198596 -0.141650 1.069665 0.119 Uiso 0.233(9) 1 calc GR . P B 2
H5AC H 1.128121 -0.092411 1.122660 0.119 Uiso 0.233(9) 1 calc GR . P B 2


_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 C1 1.895(2) . ?
Br2 C14 1.893(2) . ?
C1 C2 1.387(3) . ?
C1 C20 1.393(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.400(3) . ?
C3 C21 1.486(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.429(3) . ?
C5 C20 1.425(3) . ?
C6 C7 1.205(4) . ?
C7 C8 1.372(3) . ?
C8 C9 1.201(4) . ?
C9 C10 1.430(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.421(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.393(3) . ?
C12 C35 1.493(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.431(3) . ?
C16 C17 1.202(3) . ?
C17 C18 1.373(3) . ?
C18 C19 1.207(3) . ?
C19 C20 1.427(3) . ?
C21 C22 1.391(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.392(4) . ?
C23 C27 1.539(3) . ?
C24 C25 1.405(3) . ?
C25 C26 1.394(3) . ?
C25 C31 1.532(3) . ?
C27 C28 1.528(5) . ?
C27 C29 1.539(5) . ?
C27 C30 1.501(4) . ?
C31 C32 1.556(5) . ?
C31 C33 1.549(5) . ?
C31 C34 1.494(6) . ?
C31 C0AA 1.589(11) . ?
C31 C1AA 1.435(10) . ?
C31 C2AA 1.548(12) . ?
C35 C36 1.396(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.397(3) . ?
C37 C38 1.393(3) . ?
C37 C41 1.539(3) . ?
C38 C39 1.393(3) . ?
C39 C40 1.393(3) . ?
C39 C45 1.533(3) . ?
C41 C42 1.523(5) . ?
C41 C43 1.499(4) . ?
C41 C44 1.524(4) . ?
C45 C46 1.551(4) . ?
C45 C47 1.527(6) . ?
C45 C48 1.495(5) . ?
C45 C3AA 1.610(14) . ?
C45 C4AA 1.425(16) . ?
C45 C5AA 1.481(19) . ?
Br1A C1A 1.895(2) . ?
Br2A C14A 1.900(3) . ?
C1A C2A 1.390(3) . ?
C1A C20A 1.392(3) . ?
C2A C3A 1.391(3) . ?
C3A C4A 1.401(3) . ?
C3A C21A 1.487(3) . ?
C4A C5A 1.388(3) . ?
C5A C6A 1.428(3) . ?
C5A C20A 1.425(3) . ?
C6A C7A 1.199(4) . ?
C7A C8A 1.371(3) . ?
C8A C9A 1.196(4) . ?
C9A C10A 1.434(3) . ?
C10A C11A 1.391(3) . ?
C10A C15A 1.417(4) . ?
C11A C12A 1.395(3) . ?
C12A C13A 1.398(4) . ?
C12A C35A 1.492(3) . ?
C13A C14A 1.382(3) . ?
C14A C15A 1.392(3) . ?
C15A C16A 1.428(3) . ?
C16A C17A 1.204(3) . ?
C17A C18A 1.372(3) . ?
C18A C19A 1.203(3) . ?
C19A C20A 1.428(3) . ?
C21A C22A 1.398(3) . ?
C21A C26A 1.397(3) . ?
C22A C23A 1.388(3) . ?
C23A C24A 1.396(3) . ?
C23A C27A 1.534(3) . ?
C24A C25A 1.399(3) . ?
C25A C26A 1.393(3) . ?
C25A C31A 1.532(3) . ?
C27A C28A 1.522(4) . ?
C27A C29A 1.528(4) . ?
C27A C30A 1.550(4) . ?
C31A C32A 1.537(4) . ?
C31A C33A 1.531(4) . ?
C31A C34A 1.532(4) . ?
C35A C36A 1.395(3) . ?
C35A C40A 1.396(4) . ?
C36A C37A 1.388(3) . ?
C37A C38A 1.389(4) . ?
C37A C41A 1.534(3) . ?
C38A C39A 1.395(4) . ?
C39A C40A 1.399(3) . ?
C39A C45A 1.534(4) . ?
C41A C42A 1.523(4) . ?
C41A C43A 1.527(4) . ?
C41A C44A 1.530(4) . ?
C45A C46A 1.529(4) . ?
C45A C47A 1.532(4) . ?
C45A C48A 1.545(5) . ?
Cl1 C49 1.757(4) . ?
Cl2 C49 1.784(5) . ?
Cl3 C49 1.701(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Br1 119.08(18) . . ?
C2 C1 C20 122.3(2) . . ?
C20 C1 Br1 118.60(17) . . ?
C1 C2 C3 120.1(2) . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 C21 121.8(2) . . ?
C4 C3 C21 119.2(2) . . ?
C5 C4 C3 120.9(2) . . ?
C4 C5 C6 122.5(2) . . ?
C4 C5 C20 120.4(2) . . ?
C20 C5 C6 117.1(2) . . ?
C7 C6 C5 166.5(2) . . ?
C6 C7 C8 167.2(2) . . ?
C9 C8 C7 166.9(2) . . ?
C8 C9 C10 165.2(2) . . ?
C11 C10 C9 122.6(2) . . ?
C11 C10 C15 120.3(2) . . ?
C15 C10 C9 117.1(2) . . ?
C10 C11 C12 121.9(2) . . ?
C11 C12 C35 120.5(2) . . ?
C13 C12 C11 117.8(2) . . ?
C13 C12 C35 121.7(2) . . ?
C14 C13 C12 120.5(2) . . ?
C13 C14 Br2 118.77(18) . . ?
C13 C14 C15 122.7(2) . . ?
C15 C14 Br2 118.53(17) . . ?
C10 C15 C16 118.1(2) . . ?
C14 C15 C10 116.8(2) . . ?
C14 C15 C16 125.2(2) . . ?
C17 C16 C15 164.1(2) . . ?
C16 C17 C18 168.3(2) . . ?
C19 C18 C17 168.9(2) . . ?
C18 C19 C20 162.7(2) . . ?
C1 C20 C5 117.2(2) . . ?
C1 C20 C19 125.0(2) . . ?
C5 C20 C19 117.8(2) . . ?
C22 C21 C3 119.7(2) . . ?
C26 C21 C3 120.3(2) . . ?
C26 C21 C22 120.0(2) . . ?
C21 C22 C23 121.0(2) . . ?
C22 C23 C27 120.0(2) . . ?
C24 C23 C22 117.6(2) . . ?
C24 C23 C27 122.4(2) . . ?
C23 C24 C25 123.0(2) . . ?
C24 C25 C31 121.5(2) . . ?
C26 C25 C24 117.3(2) . . ?
C26 C25 C31 121.2(2) . . ?
C21 C26 C25 121.1(2) . . ?
C28 C27 C23 111.4(2) . . ?
C28 C27 C29 106.9(3) . . ?
C29 C27 C23 108.3(2) . . ?
C30 C27 C23 112.0(3) . . ?
C30 C27 C28 108.8(4) . . ?
C30 C27 C29 109.3(4) . . ?
C25 C31 C32 109.4(3) . . ?
C25 C31 C33 108.7(3) . . ?
C25 C31 C0AA 107.9(5) . . ?
C25 C31 C2AA 109.0(4) . . ?
C33 C31 C32 106.2(4) . . ?
C34 C31 C25 113.6(3) . . ?
C34 C31 C32 108.6(4) . . ?
C34 C31 C33 110.1(4) . . ?
C1AA C31 C25 116.0(5) . . ?
C1AA C31 C0AA 108.8(8) . . ?
C1AA C31 C2AA 110.7(7) . . ?
C2AA C31 C0AA 103.8(9) . . ?
C36 C35 C12 121.3(2) . . ?
C36 C35 C40 118.5(2) . . ?
C40 C35 C12 120.1(2) . . ?
C35 C36 C37 121.3(2) . . ?
C36 C37 C41 121.1(2) . . ?
C38 C37 C36 118.1(2) . . ?
C38 C37 C41 120.8(2) . . ?
C37 C38 C39 122.5(2) . . ?
C38 C39 C45 121.2(2) . . ?
C40 C39 C38 117.8(2) . . ?
C40 C39 C45 120.9(2) . . ?
C39 C40 C35 121.8(2) . . ?
C42 C41 C37 110.7(2) . . ?
C42 C41 C44 107.5(3) . . ?
C43 C41 C37 108.6(2) . . ?
C43 C41 C42 109.0(4) . . ?
C43 C41 C44 109.6(3) . . ?
C44 C41 C37 111.4(2) . . ?
C39 C45 C46 112.8(2) . . ?
C39 C45 C3AA 110.1(5) . . ?
C47 C45 C39 106.3(3) . . ?
C47 C45 C46 106.1(4) . . ?
C48 C45 C39 112.9(3) . . ?
C48 C45 C46 106.5(4) . . ?
C48 C45 C47 112.2(5) . . ?
C4AA C45 C39 111.4(8) . . ?
C4AA C45 C3AA 106.0(10) . . ?
C4AA C45 C5AA 116.0(14) . . ?
C5AA C45 C39 107.3(7) . . ?
C5AA C45 C3AA 105.9(11) . . ?
C2A C1A Br1A 119.45(18) . . ?
C2A C1A C20A 122.5(2) . . ?
C20A C1A Br1A 118.06(17) . . ?
C1A C2A C3A 120.0(2) . . ?
C2A C3A C4A 118.8(2) . . ?
C2A C3A C21A 122.6(2) . . ?
C4A C3A C21A 118.6(2) . . ?
C5A C4A C3A 121.1(2) . . ?
C4A C5A C6A 122.1(2) . . ?
C4A C5A C20A 120.4(2) . . ?
C20A C5A C6A 117.5(2) . . ?
C7A C6A C5A 166.5(3) . . ?
C6A C7A C8A 167.8(3) . . ?
C9A C8A C7A 166.9(3) . . ?
C8A C9A C10A 163.9(3) . . ?
C11A C10A C9A 122.2(2) . . ?
C11A C10A C15A 120.8(2) . . ?
C15A C10A C9A 116.9(2) . . ?
C10A C11A C12A 121.7(2) . . ?
C11A C12A C13A 117.6(2) . . ?
C11A C12A C35A 120.9(2) . . ?
C13A C12A C35A 121.5(2) . . ?
C14A C13A C12A 120.7(2) . . ?
C13A C14A Br2A 118.54(19) . . ?
C13A C14A C15A 122.8(2) . . ?
C15A C14A Br2A 118.63(18) . . ?
C10A C15A C16A 118.3(2) . . ?
C14A C15A C10A 116.4(2) . . ?
C14A C15A C16A 125.3(2) . . ?
C17A C16A C15A 164.0(3) . . ?
C16A C17A C18A 168.9(3) . . ?
C19A C18A C17A 169.1(3) . . ?
C18A C19A C20A 161.9(3) . . ?
C1A C20A C5A 117.1(2) . . ?
C1A C20A C19A 125.6(2) . . ?
C5A C20A C19A 117.3(2) . . ?
C22A C21A C3A 119.1(2) . . ?
C26A C21A C3A 121.2(2) . . ?
C26A C21A C22A 119.5(2) . . ?
C23A C22A C21A 121.2(2) . . ?
C22A C23A C24A 117.7(2) . . ?
C22A C23A C27A 122.7(2) . . ?
C24A C23A C27A 119.5(2) . . ?
C23A C24A C25A 122.8(2) . . ?
C24A C25A C31A 119.0(2) . . ?
C26A C25A C24A 117.8(2) . . ?
C26A C25A C31A 123.2(2) . . ?
C25A C26A C21A 120.9(2) . . ?
C23A C27A C30A 108.3(2) . . ?
C28A C27A C23A 112.5(2) . . ?
C28A C27A C29A 108.9(3) . . ?
C28A C27A C30A 108.9(3) . . ?
C29A C27A C23A 108.8(2) . . ?
C29A C27A C30A 109.4(2) . . ?
C25A C31A C32A 109.2(2) . . ?
C33A C31A C25A 109.6(2) . . ?
C33A C31A C32A 109.1(2) . . ?
C33A C31A C34A 108.5(2) . . ?
C34A C31A C25A 112.0(2) . . ?
C34A C31A C32A 108.3(2) . . ?
C36A C35A C12A 121.0(2) . . ?
C36A C35A C40A 118.8(2) . . ?
C40A C35A C12A 120.1(2) . . ?
C37A C36A C35A 121.3(2) . . ?
C36A C37A C38A 118.1(2) . . ?
C36A C37A C41A 122.5(2) . . ?
C38A C37A C41A 119.4(2) . . ?
C37A C38A C39A 122.9(2) . . ?
C38A C39A C40A 117.1(2) . . ?
C38A C39A C45A 121.2(2) . . ?
C40A C39A C45A 121.6(2) . . ?
C35A C40A C39A 121.6(2) . . ?
C42A C41A C37A 112.7(2) . . ?
C42A C41A C43A 108.3(3) . . ?
C42A C41A C44A 108.7(3) . . ?
C43A C41A C37A 109.0(2) . . ?
C43A C41A C44A 109.5(2) . . ?
C44A C41A C37A 108.7(2) . . ?
C39A C45A C48A 107.7(2) . . ?
C46A C45A C39A 111.4(3) . . ?
C46A C45A C47A 107.8(3) . . ?
C46A C45A C48A 109.3(3) . . ?
C47A C45A C39A 111.2(2) . . ?
C47A C45A C48A 109.3(3) . . ?
Cl1 C49 Cl2 107.6(3) . . ?
Cl3 C49 Cl1 111.9(2) . . ?
Cl3 C49 Cl2 111.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.588
_oxdiff_exptl_absorpt_empirical_full_min 0.719
