# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cp1
_database_code_depnum_ccdc_archive 'CCDC 2362977'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi Minzu University
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 Br4 Cd F N2 O4'
_chemical_formula_sum            'C44 H37 Br4 Cd F N4 O6'
_chemical_formula_weight         1168.81
_chemical_melting_point          ?
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   13.8988(5)
_cell_length_b                   21.9666(6)
_cell_length_c                   27.6464(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8440.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6862
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.3350
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   0.531
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    9.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.769
_diffrn_reflns_theta_min         3.197
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -3.00   1.00    1.50    --  -40.73 125.00-180.00   76
  2  ω   -114.00 -69.00   1.00    1.50    --  -40.73 -38.00  90.00   45
  3  ω   -113.00 -50.00   1.00    1.50    --  -40.73 -57.00 150.00   63
  4  ω    107.00 175.00   1.00    3.00    --  107.58 125.00 -90.00   68
  5  ω    146.00 175.00   1.00    3.00    --  107.58 125.00 -30.00   29
  6  ω    113.00 139.00   1.00    3.00    --  107.58 101.00-158.00   26
  7  ω    102.00 127.00   1.00    3.00    --  107.58 125.00 -30.00   25
  8  ω     36.00 133.00   1.00    3.00    --  107.58 -45.00 -90.00   97
  9  ω     41.00 103.00   1.00    3.00    --  107.58 -61.00  30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6812
_reflns_number_total             8512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.000083(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+33.1966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C24-C23
 1.25 with sigma of 0.01
 C25-C24
 1.25 with sigma of 0.01
 Br5-C25 \\sim C41-C25
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C27 \\sim C1B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C45 \\sim C46: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Br5) = Uanis(C41)
3. Others
 Sof(Br4)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Fixed Sof: H39(0.5) C29(0.5) C1B(0.5) H1B(0.5) C1A(0.5) H1A(0.5) C26(0.5)
 C27(0.5) H27(0.5) C28(0.5) H28(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5)
 C41(0.5) C46(0.5) H46(0.5) C44(0.5) H44(0.5) C43(0.5) C45(0.5) H45(0.5)
 C42(0.5) H42(0.5) C40(0.5) H40(0.5) F1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C16(H16), C18(H18), C37(H37), C10(H10), C22(H22), C19(H19),
 C35(H35), C15(H15), C31(H31), C34(H34), C7(H7), C14(H14), C33(H33), C39(H39),
 C12(H12), C30(H30), C3(H3), C1B(H1B), C1A(H1A), C27(H27), C28(H28), C5(H5),
 C24(H24), C25(H25), C46(H46), C44(H44), C45(H45), C42(H42), C40(H40)
4.b Fitted hexagon refined as free rotating group:
 C29(C1B,C1A,C26,C27,C28), C41(C46,C44,C43,C45,C42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.42087(3) 0.42881(2) 0.49920(2) 0.03322(13) Uani 1 1 d . . . . .
Br1 Br 0.03630(5) 0.51678(4) 0.42366(4) 0.0607(2) Uani 1 1 d . . . . .
Br3 Br 0.12534(6) 0.15086(4) 0.41025(5) 0.0744(3) Uani 1 1 d . . . . .
Br5 Br -0.0775(5) 0.3675(3) 0.3999(3) 0.071(2) Uani 0.138(3) 1 d . . P A 1
O1 O 0.4122(3) 0.53283(19) 0.47630(16) 0.0374(9) Uani 1 1 d . . . . .
O2 O 0.4612(3) 0.6257(2) 0.45733(16) 0.0410(10) Uani 1 1 d . . . . .
O3 O 0.3384(3) 0.3337(2) 0.48779(18) 0.0460(11) Uani 1 1 d . . . . .
O4 O 0.2649(3) 0.4191(2) 0.46814(19) 0.0487(11) Uani 1 1 d . . . . .
N2 N 0.4988(3) 0.4102(2) 0.42736(17) 0.0351(10) Uani 1 1 d . . . . .
N1 N 0.3506(3) 0.4520(2) 0.57272(16) 0.0338(10) Uani 1 1 d . . . . .
C21 C 0.2456(5) 0.4661(3) 0.750000 0.0289(15) Uani 1 2 d S T P . .
H21 H 0.313849 0.463899 0.749999 0.035 Uiso 1 2 calc R U P . .
C36 C 0.6502(4) 0.3835(2) 0.2939(2) 0.0298(11) Uani 1 1 d . . . . .
C17 C 0.2498(4) 0.4638(2) 0.66025(19) 0.0289(11) Uani 1 1 d . . . . .
C16 C 0.2232(4) 0.4964(3) 0.6192(2) 0.0361(12) Uani 1 1 d . . . . .
H16 H 0.169880 0.523460 0.620247 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3294(4) 0.4254(3) 0.6562(2) 0.0355(12) Uani 1 1 d . . . . .
H18 H 0.351177 0.402918 0.683467 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7497(4) 0.3737(3) 0.2936(2) 0.0330(12) Uani 1 1 d . . . . .
H37 H 0.783252 0.369885 0.323356 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2279(4) 0.5569(3) 0.4373(2) 0.0383(13) Uani 1 1 d . . . . .
H10 H 0.234099 0.522061 0.457444 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1955(4) 0.4678(3) 0.70621(19) 0.0316(11) Uani 1 1 d . . . . .
C8 C 0.3981(4) 0.5838(3) 0.4569(2) 0.0338(12) Uani 1 1 d . . . . .
C22 C 0.0960(4) 0.4710(3) 0.7068(2) 0.0381(13) Uani 1 1 d . . . . .
H22 H 0.062893 0.472969 0.676791 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3765(4) 0.4205(3) 0.6124(2) 0.0360(12) Uani 1 1 d . . . . .
H19 H 0.429675 0.393506 0.610128 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8006(6) 0.3696(4) 0.250000 0.0357(17) Uani 1 2 d S T P . .
C35 C 0.6017(5) 0.3878(4) 0.250000 0.0336(17) Uani 1 2 d S T P . .
H35 H 0.534060 0.393907 0.250000 0.040 Uiso 1 2 calc R U P . .
C15 C 0.2749(4) 0.4891(3) 0.5769(2) 0.0352(12) Uani 1 1 d . . . . .
H15 H 0.255466 0.511707 0.549297 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3044(4) 0.5962(3) 0.4306(2) 0.0350(12) Uani 1 1 d . . . . .
C1 C 0.2685(4) 0.3621(3) 0.4713(2) 0.0383(13) Uani 1 1 d . . . . .
C31 C 0.6247(4) 0.3611(3) 0.3820(2) 0.0383(13) Uani 1 1 d . . . . .
H31 H 0.677517 0.333605 0.381951 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4732(5) 0.4392(3) 0.3868(2) 0.0434(14) Uani 1 1 d . . . . .
H34 H 0.420153 0.466380 0.388081 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1913(5) 0.2657(3) 0.4423(3) 0.0447(15) Uani 1 1 d . . . . .
H7 H 0.252690 0.246770 0.443592 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5984(4) 0.3913(3) 0.3400(2) 0.0331(12) Uani 1 1 d . . . . .
C23 C 0.0411(5) 0.4714(4) 0.750000 0.0425(19) Uani 1 2 d DS TU P . .
C14 C 0.2961(5) 0.6474(3) 0.4006(2) 0.0403(13) Uani 1 1 d . . . . .
H14 H 0.348418 0.674856 0.396989 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1802(5) 0.3263(3) 0.4550(3) 0.0429(14) Uani 1 1 d . . . . .
C33 C 0.5198(5) 0.4316(3) 0.3435(2) 0.0434(14) Uani 1 1 d . . . . .
H33 H 0.499087 0.453515 0.315738 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9053(6) 0.3640(4) 0.250000 0.047(2) Uani 1 2 d S T P . .
H39 H 0.931341 0.356936 0.281262 0.057 Uiso 0.5 1 calc R U P C .
C12 C 0.1318(5) 0.6197(3) 0.3831(2) 0.0446(15) Uani 1 1 d . . . . .
H12 H 0.072505 0.627830 0.367277 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5726(5) 0.3716(3) 0.4242(2) 0.0389(13) Uani 1 1 d . . . . .
H30 H 0.590684 0.349937 0.452549 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1416(4) 0.5695(3) 0.4137(2) 0.0400(13) Uani 1 1 d . . . . .
C6 C 0.1103(5) 0.2332(3) 0.4277(3) 0.0505(18) Uani 1 1 d . . . . .
C3 C 0.0913(5) 0.3541(3) 0.4545(3) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.085010 0.395768 0.463037 0.069 Uiso 1 1 calc R U . . .
C29 C -0.4253(5) 0.4307(5) 0.7519(8) 0.062(4) Uani 0.5 1 d G . P B -1
C1B C -0.3892(7) 0.4391(6) 0.7983(6) 0.049(4) Uani 0.5 1 d G U P B -1
H1B H -0.430539 0.435288 0.825480 0.059 Uiso 0.5 1 calc R U P B -1
C1A C -0.2925(7) 0.4530(6) 0.8049(3) 0.048(4) Uani 0.5 1 d G . P B -1
H1A H -0.267808 0.458721 0.836629 0.058 Uiso 0.5 1 calc R U P B -1
C26 C -0.2320(4) 0.4586(4) 0.7651(3) 0.040(3) Uani 0.5 1 d G U P B -1
C27 C -0.2681(8) 0.4502(7) 0.7187(3) 0.065(6) Uani 0.5 1 d G . P B -1
H27 H -0.226782 0.454011 0.691534 0.078 Uiso 0.5 1 calc R U P B -1
C28 C -0.3648(9) 0.4363(8) 0.7121(5) 0.077(7) Uani 0.5 1 d G . P B -1
H28 H -0.389514 0.430579 0.680385 0.092 Uiso 0.5 1 calc R U P B -1
C5 C 0.0194(5) 0.2595(3) 0.4269(4) 0.063(2) Uani 1 1 d . . . . .
H5 H -0.035336 0.236836 0.416878 0.076 Uiso 1 1 calc R U . . .
C24 C -0.0540(6) 0.4681(6) 0.7425(6) 0.054(3) Uani 0.5 1 d D U P B -1
H24 H -0.071696 0.466403 0.709303 0.065 Uiso 0.5 1 calc R U P B -1
Br2 Br 0.19911(7) 0.72312(4) 0.33312(4) 0.0679(3) Uani 1 1 d . . . . .
C13 C 0.2105(5) 0.6574(3) 0.3765(2) 0.0442(14) Uani 1 1 d . . . . .
C4 C 0.0108(5) 0.3201(3) 0.4413(4) 0.067(2) Uani 1 1 d . . . . .
C25 C -0.1251(8) 0.4668(6) 0.7715(4) 0.042(2) Uani 0.5 1 d D U P B -1
H25 H -0.106800 0.472294 0.804370 0.050 Uiso 0.5 1 calc R U P B -1
Br4 Br -0.11411(7) 0.35601(5) 0.44435(7) 0.0923(7) Uani 0.862(3) 1 d . . P A 2
C41 C 1.0740(5) 0.3703(5) 0.2214(4) 0.071(2) Uani 0.5 1 d G U P C -1
C46 C 1.1184(8) 0.3694(4) 0.2664(3) 0.052(4) Uani 0.5 1 d G . P C -1
H46 H 1.080894 0.364440 0.294870 0.063 Uiso 0.5 1 calc R U P C -1
C44 C 1.2176(8) 0.3759(5) 0.2698(4) 0.081(8) Uani 0.5 1 d G . P C -1
H44 H 1.247992 0.375271 0.300598 0.097 Uiso 0.5 1 calc R U P C -1
C43 C 1.2725(5) 0.3832(5) 0.2282(5) 0.079(7) Uani 0.5 1 d G . P C -1
C45 C 1.2281(7) 0.3840(5) 0.1831(4) 0.074(5) Uani 0.5 1 d G . P C -1
H45 H 1.265561 0.389022 0.154672 0.089 Uiso 0.5 1 calc R U P C -1
C42 C 1.1288(7) 0.3776(6) 0.1797(3) 0.065(4) Uani 0.5 1 d G . P C -1
H42 H 1.098462 0.378191 0.148943 0.078 Uiso 0.5 1 calc R U P C -1
C40 C 0.9683(9) 0.3666(6) 0.2174(5) 0.046(3) Uani 0.5 1 d . . P C -1
H40 H 0.944065 0.366198 0.185286 0.055 Uiso 0.5 1 calc R U P C -1
F3 F -0.5191(4) 0.4167(4) 0.750000 0.082(2) Uani 1 2 d S T P . .
F1 F 1.3668(7) 0.3902(6) 0.2317(5) 0.111(7) Uani 0.5 1 d . . P . .


_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
Cd1 O1 2.560(4) 5_666 ?
Cd1 O1 2.374(4) . ?
Cd1 O2 2.359(4) 5_666 ?
Cd1 O3 2.404(4) . ?
Cd1 O4 2.342(4) . ?
Cd1 N2 2.298(5) . ?
Cd1 N1 2.312(5) . ?
Cd1 C1 2.689(6) . ?
Br1 C11 1.887(6) . ?
Br3 C6 1.884(6) . ?
Br5 C4 1.974(10) . ?
O1 C8 1.258(7) . ?
O2 C8 1.270(7) . ?
O3 C1 1.242(7) . ?
O4 C1 1.255(8) . ?
N2 C34 1.336(8) . ?
N2 C30 1.334(8) . ?
N1 C19 1.346(8) . ?
N1 C15 1.336(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.397(6) 6_557 ?
C21 C20 1.397(6) . ?
C36 C37 1.399(8) . ?
C36 C35 1.392(6) . ?
C36 C32 1.474(8) . ?
C17 C16 1.393(8) . ?
C17 C18 1.395(8) . ?
C17 C20 1.480(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(9) . ?
C10 C11 1.393(8) . ?
C20 C22 1.386(8) . ?
C8 C9 1.515(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.417(7) . ?
C19 H19 0.9500 . ?
C38 C39 1.461(11) . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C9 C14 1.403(9) . ?
C1 C2 1.525(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(8) . ?
C31 C30 1.394(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(8) . ?
C7 H7 0.9500 . ?
C7 C2 1.384(9) . ?
C7 C6 1.394(9) . ?
C32 C33 1.409(9) . ?
C23 C24 1.340(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(9) . ?
C2 C3 1.379(9) . ?
C33 H33 0.9500 . ?
C39 H39 0.9500 . ?
C39 H39 0.9500 6_556 ?
C39 C40 1.258(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(9) . ?
C12 C13 1.384(10) . ?
C30 H30 0.9500 . ?
C6 C5 1.389(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(10) . ?
C29 C1B 1.3900 . ?
C29 C28 1.3900 . ?
C29 F3 1.340(8) . ?
C1B H1B 0.9500 . ?
C1B C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C25 1.507(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.396(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.274(9) . ?
Br2 C13 1.884(7) . ?
C4 Br4 1.908(7) . ?
C25 H25 0.9500 . ?
C41 C46 1.3900 . ?
C41 C42 1.3900 . ?
C41 C40 1.475(14) . ?
C46 H46 0.9500 . ?
C46 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 C45 1.3900 . ?
C43 F1 1.323(11) . ?
C45 H45 0.9500 . ?
C45 C42 1.3900 . ?
C42 H42 0.9500 . ?
C40 H40 0.9500 . ?
F1 F1 1.01(3) 6_556 ?

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
O1 Cd1 O1 78.44(14) . 5_666 ?
O1 Cd1 O3 141.01(14) . . ?
O1 Cd1 C1 165.80(17) 5_666 . ?
O1 Cd1 C1 114.07(16) . . ?
O2 Cd1 O1 131.25(14) 5_666 . ?
O2 Cd1 O1 53.29(14) 5_666 5_666 ?
O2 Cd1 O3 87.57(14) 5_666 . ?
O2 Cd1 C1 114.67(17) 5_666 . ?
O3 Cd1 O1 138.87(14) . 5_666 ?
O3 Cd1 C1 27.49(17) . . ?
O4 Cd1 O1 86.75(14) . . ?
O4 Cd1 O1 165.10(15) . 5_666 ?
O4 Cd1 O2 141.61(15) . 5_666 ?
O4 Cd1 O3 55.29(15) . . ?
O4 Cd1 C1 27.81(17) . . ?
N2 Cd1 O1 81.96(15) . 5_666 ?
N2 Cd1 O1 87.96(16) . . ?
N2 Cd1 O2 91.31(17) . 5_666 ?
N2 Cd1 O3 87.54(17) . . ?
N2 Cd1 O4 95.91(18) . . ?
N2 Cd1 N1 176.18(16) . . ?
N2 Cd1 C1 91.49(18) . . ?
N1 Cd1 O1 90.03(16) . . ?
N1 Cd1 O1 94.46(15) . 5_666 ?
N1 Cd1 O2 87.57(16) . 5_666 ?
N1 Cd1 O3 96.06(17) . . ?
N1 Cd1 O4 87.21(17) . . ?
N1 Cd1 C1 92.29(18) . . ?
Cd1 O1 Cd1 101.55(14) . 5_666 ?
C8 O1 Cd1 168.3(4) . . ?
C8 O1 Cd1 87.8(3) . 5_666 ?
C8 O2 Cd1 96.8(4) . 5_666 ?
C1 O3 Cd1 89.1(4) . . ?
C1 O4 Cd1 91.7(4) . . ?
C34 N2 Cd1 121.0(4) . . ?
C30 N2 Cd1 122.1(4) . . ?
C30 N2 C34 116.9(5) . . ?
C19 N1 Cd1 119.3(4) . . ?
C15 N1 Cd1 123.0(4) . . ?
C15 N1 C19 117.0(5) . . ?
C20 C21 H21 119.9 6_557 . ?
C20 C21 H21 119.9 . . ?
C20 C21 C20 120.2(7) . 6_557 ?
C37 C36 C32 120.5(5) . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 C32 120.6(5) . . ?
C16 C17 C18 117.2(5) . . ?
C16 C17 C20 122.2(5) . . ?
C18 C17 C20 120.6(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C21 C20 C17 119.3(5) . . ?
C22 C20 C21 119.2(5) . . ?
C22 C20 C17 121.5(5) . . ?
O1 C8 O2 122.2(5) . . ?
O1 C8 C9 119.9(5) . . ?
O2 C8 C9 117.9(5) . . ?
C20 C22 H22 118.4 . . ?
C20 C22 C23 123.3(6) . . ?
C23 C22 H22 118.4 . . ?
N1 C19 C18 123.2(5) . . ?
N1 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C37 C38 C37 118.8(7) . 6_556 ?
C37 C38 C39 120.6(4) . . ?
C37 C38 C39 120.6(4) 6_556 . ?
C36 C35 C36 121.5(7) . 6_556 ?
C36 C35 H35 119.3 . . ?
C36 C35 H35 119.3 6_556 . ?
N1 C15 C16 123.7(5) . . ?
N1 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 C14 121.1(6) . . ?
C14 C9 C8 119.9(5) . . ?
O3 C1 Cd1 63.4(3) . . ?
O3 C1 O4 123.9(5) . . ?
O3 C1 C2 118.6(5) . . ?
O4 C1 Cd1 60.5(3) . . ?
O4 C1 C2 117.5(5) . . ?
C2 C1 Cd1 178.0(4) . . ?
C32 C31 H31 120.5 . . ?
C32 C31 C30 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
N2 C34 H34 118.3 . . ?
N2 C34 C33 123.3(6) . . ?
C33 C34 H34 118.3 . . ?
C2 C7 H7 120.8 . . ?
C2 C7 C6 118.4(6) . . ?
C6 C7 H7 120.8 . . ?
C31 C32 C36 122.6(5) . . ?
C31 C32 C33 116.7(5) . . ?
C33 C32 C36 120.6(5) . . ?
C22 C23 C22 114.8(7) . 6_557 ?
C24 C23 C22 113.6(8) . . ?
C24 C23 C22 131.4(8) . 6_557 ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 118.9(6) . . ?
C13 C14 H14 120.5 . . ?
C7 C2 C1 118.8(6) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 C7 121.5(6) . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C38 C39 H39 113.2 . . ?
C38 C39 H39 113.19(8) . 6_556 ?
H39 C39 H39 130.9 . 6_556 ?
C40 C39 C38 133.6(7) . . ?
C40 C39 H39 24.5(7) . 6_556 ?
C40 C39 H39 113.2 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.3(6) . . ?
N2 C30 C31 124.0(6) . . ?
N2 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C10 C11 Br1 118.6(5) . . ?
C10 C11 C12 121.7(6) . . ?
C12 C11 Br1 119.8(5) . . ?
C7 C6 Br3 118.5(5) . . ?
C5 C6 Br3 119.7(5) . . ?
C5 C6 C7 121.8(6) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C1B C29 C28 120.0 . . ?
F3 C29 C1B 114.7(13) . . ?
F3 C29 C28 125.3(13) . . ?
C29 C1B H1B 120.0 . . ?
C29 C1B C1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1B C1A C26 120.0 . . ?
C26 C1A H1A 120.0 . . ?
C1A C26 C25 120.9(7) . . ?
C27 C26 C1A 120.0 . . ?
C27 C26 C25 118.7(7) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C6 C5 H5 121.0 . . ?
C6 C5 C4 118.0(6) . . ?
C4 C5 H5 121.0 . . ?
C23 C24 H24 114.0 . . ?
C25 C24 C23 131.9(15) . . ?
C25 C24 H24 114.0 . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 Br2 120.1(5) . . ?
C12 C13 Br2 118.4(5) . . ?
C3 C4 Br5 111.7(6) . . ?
C3 C4 C5 121.1(7) . . ?
C3 C4 Br4 119.9(6) . . ?
C5 C4 Br5 113.0(6) . . ?
C5 C4 Br4 119.0(5) . . ?
C26 C25 H25 113.1 . . ?
C24 C25 C26 133.9(11) . . ?
C24 C25 H25 113.1 . . ?
C46 C41 C42 120.0 . . ?
C46 C41 C40 120.5(9) . . ?
C42 C41 C40 119.4(9) . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C44 120.0 . . ?
C44 C46 H46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C43 C44 C46 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 C45 120.0 . . ?
F1 C43 C44 119.8(11) . . ?
F1 C43 C45 120.2(11) . . ?
C43 C45 H45 120.0 . . ?
C42 C45 C43 120.0 . . ?
C42 C45 H45 120.0 . . ?
C41 C42 H42 120.0 . . ?
C45 C42 C41 120.0 . . ?
C45 C42 H42 120.0 . . ?
C39 C40 H39 45.1(11) . 6_556 ?
C39 C40 C41 130.0(13) . . ?
C39 C40 H40 115.0 . . ?
C41 C40 H39 159(2) . 6_556 ?
C41 C40 H40 115.0 . . ?
H40 C40 H39 74.4 . 6_556 ?
F1 F1 C43 94.2(9) 6_556 . ?

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
Cd1 O1 C8 O2 -142.9(16) . . . . ?
Cd1 O1 C8 O2 0.2(6) 5_666 . . . ?
Cd1 O1 C8 C9 35(2) . . . . ?
Cd1 O1 C8 C9 178.2(5) 5_666 . . . ?
Cd1 O2 C8 O1 -0.2(6) 5_666 . . . ?
Cd1 O2 C8 C9 -178.3(4) 5_666 . . . ?
Cd1 O3 C1 O4 -1.7(7) . . . . ?
Cd1 O3 C1 C2 -179.9(5) . . . . ?
Cd1 O4 C1 O3 1.8(7) . . . . ?
Cd1 O4 C1 C2 180.0(5) . . . . ?
Cd1 N2 C34 C33 177.3(5) . . . . ?
Cd1 N2 C30 C31 -176.9(5) . . . . ?
Cd1 N1 C19 C18 -171.0(5) . . . . ?
Cd1 N1 C15 C16 170.0(4) . . . . ?
Br3 C6 C5 C4 178.4(7) . . . . ?
O1 C8 C9 C10 14.1(8) . . . . ?
O1 C8 C9 C14 -166.7(6) . . . . ?
O2 C8 C9 C10 -167.7(6) . . . . ?
O2 C8 C9 C14 11.5(8) . . . . ?
O3 C1 C2 C7 -23.3(10) . . . . ?
O3 C1 C2 C3 154.8(7) . . . . ?
O4 C1 C2 C7 158.4(7) . . . . ?
O4 C1 C2 C3 -23.5(10) . . . . ?
N2 C34 C33 C32 0.5(11) . . . . ?
C21 C20 C22 C23 -1.4(10) . . . . ?
C36 C37 C38 C37 -1.7(12) . . . 6_556 ?
C36 C37 C38 C39 175.3(7) . . . . ?
C36 C32 C33 C34 -178.9(6) . . . . ?
C17 C16 C15 N1 -0.1(9) . . . . ?
C17 C18 C19 N1 1.4(9) . . . . ?
C17 C20 C22 C23 176.4(6) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C16 C17 C20 C21 -143.3(6) . . . . ?
C16 C17 C20 C22 39.0(8) . . . . ?
C18 C17 C16 C15 0.8(8) . . . . ?
C18 C17 C20 C21 38.2(8) . . . . ?
C18 C17 C20 C22 -139.5(6) . . . . ?
C37 C36 C35 C36 -0.9(12) . . . 6_556 ?
C37 C36 C32 C31 -34.0(8) . . . . ?
C37 C36 C32 C33 144.5(6) . . . . ?
C37 C38 C39 C40 6.7(18) 6_556 . . . ?
C37 C38 C39 C40 -170.2(12) . . . . ?
C10 C9 C14 C13 -1.8(9) . . . . ?
C20 C21 C20 C17 -177.8(4) 6_557 . . . ?
C20 C21 C20 C22 -0.1(11) 6_557 . . . ?
C20 C17 C16 C15 -177.8(5) . . . . ?
C20 C17 C18 C19 177.2(5) . . . . ?
C20 C22 C23 C22 2.6(12) . . . 6_557 ?
C20 C22 C23 C24 -173.2(8) . . . . ?
C8 C9 C14 C13 179.1(6) . . . . ?
C22 C23 C24 C25 179.3(14) . . . . ?
C22 C23 C24 C25 4(2) 6_557 . . . ?
C19 N1 C15 C16 0.1(8) . . . . ?
C38 C39 C40 C41 169.0(11) . . . . ?
C35 C36 C37 C38 1.3(9) . . . . ?
C35 C36 C32 C31 148.3(7) . . . . ?
C35 C36 C32 C33 -33.2(9) . . . . ?
C15 N1 C19 C18 -0.7(9) . . . . ?
C9 C10 C11 Br1 -178.8(5) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C9 C14 C13 C12 3.2(10) . . . . ?
C9 C14 C13 Br2 -176.4(5) . . . . ?
C1 C2 C3 C4 -177.6(8) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C34 N2 C30 C31 1.4(9) . . . . ?
C7 C2 C3 C4 0.5(13) . . . . ?
C7 C6 C5 C4 0.0(14) . . . . ?
C32 C36 C37 C38 -176.5(6) . . . . ?
C32 C36 C35 C36 176.9(5) . . . 6_556 ?
C32 C31 C30 N2 -1.2(10) . . . . ?
C23 C24 C25 C26 -174.6(12) . . . . ?
C2 C7 C6 Br3 179.7(6) . . . . ?
C2 C7 C6 C5 -1.8(13) . . . . ?
C2 C3 C4 Br5 -139.4(8) . . . . ?
C2 C3 C4 C5 -2.5(15) . . . . ?
C2 C3 C4 Br4 176.0(7) . . . . ?
C30 N2 C34 C33 -1.1(10) . . . . ?
C30 C31 C32 C36 179.2(5) . . . . ?
C30 C31 C32 C33 0.6(9) . . . . ?
C11 C10 C9 C8 178.7(6) . . . . ?
C11 C10 C9 C14 -0.5(9) . . . . ?
C11 C12 C13 C14 -2.3(10) . . . . ?
C11 C12 C13 Br2 177.3(5) . . . . ?
C6 C7 C2 C1 179.7(7) . . . . ?
C6 C7 C2 C3 1.6(12) . . . . ?
C6 C5 C4 Br5 138.6(8) . . . . ?
C6 C5 C4 C3 2.2(15) . . . . ?
C6 C5 C4 Br4 -176.2(7) . . . . ?
C29 C1B C1A C26 0.0 . . . . ?
C1B C29 C28 C27 0.0 . . . . ?
C1B C1A C26 C27 0.0 . . . . ?
C1B C1A C26 C25 -173.3(10) . . . . ?
C1A C26 C27 C28 0.0 . . . . ?
C1A C26 C25 C24 173.3(15) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C25 C24 0(2) . . . . ?
C28 C29 C1B C1A 0.0 . . . . ?
C13 C12 C11 Br1 -179.8(5) . . . . ?
C13 C12 C11 C10 0.0(10) . . . . ?
C25 C26 C27 C28 173.4(9) . . . . ?
C41 C46 C44 C43 0.0 . . . . ?
C46 C41 C42 C45 0.0 . . . . ?
C46 C41 C40 C39 2(2) . . . . ?
C46 C44 C43 C45 0.0 . . . . ?
C46 C44 C43 F1 179.0(12) . . . . ?
C44 C43 C45 C42 0.0 . . . . ?
C44 C43 F1 F1 -3.3(8) . . . 6_556 ?
C43 C45 C42 C41 0.0 . . . . ?
C45 C43 F1 F1 175.7(7) . . . 6_556 ?
C42 C41 C46 C44 0.0 . . . . ?
C42 C41 C40 C39 -174.9(12) . . . . ?
C40 C41 C46 C44 -176.9(11) . . . . ?
C40 C41 C42 C45 176.9(11) . . . . ?
F3 C29 C1B C1A 179.2(9) . . . . ?
F3 C29 C28 C27 -179.1(10) . . . . ?
F1 C43 C45 C42 -179.0(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 620 electrons were 
found in a volume of 1710Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO] per formula unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.387 0.250 -0.664 855.4 310.0 '8 DMF'
2 -0.387 0.750 -0.190 855.4 319.5 '8 DMF'

_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
;
####################################################################### 
# 
# 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_CP3-1
_database_code_depnum_ccdc_archive 'CCDC 2362980'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi Minzu University
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H27 Br4 Cd F N2 O4'
_chemical_formula_sum            'C42 H27 Br4 Cd F N2 O4'
_chemical_formula_weight         1074.69
_chemical_melting_point          ?
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.7904(7)
_cell_length_b                   13.9507(3)
_cell_length_c                   17.6164(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.614(2)
_cell_angle_gamma                90
_cell_volume                     7760.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2200
_cell_measurement_theta_min      3.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.747
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26895
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         3.463
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5550
_reflns_number_total             7054
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1154
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1420P)²+67.6300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C39-C38
 1.55 with sigma of 0.02
 C21-C17
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim F1 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C39 \\sim C40 \\sim C44 \\sim C41 \\sim C43 \\sim C42 \\sim C23 \\sim
C38 \\sim F9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C44)=Sof(H44)=Sof(C41)=Sof(C43)=Sof(H43)=
 Sof(C42)=Sof(H42)=Sof(C23)=Sof(H23)=Sof(C38)=Sof(H38)=Sof(F9)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(F1)=Sof(C46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=FVAR(1)
 Fixed Sof: C6(0.6) H6(0.6) C9(0.6) H9(0.6) C6'(0.4) H6'(0.4) C9'(0.4)
 H9'(0.4) C7(0.6) H7(0.6) C8(0.6) H8(0.6) C7'(0.4) H7'(0.4) C8'(0.4) H8'(0.4)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C6'(H6'), C9'(H9'), C1(H1), C2(H2), C4(H4), C5(H5), C7'(H7'), C8'(H8'),
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18), C20(H20), C21(H21),
  C22(H22), C26(H26), C28(H28), C30(H30), C33(H33), C35(H35), C37(H37),
 C47(H47), C48(H48), C50(H50), C51(H51), C40(H40), C44(H44), C43(H43), C42(H42),
  C23(H23), C38(H38)
4.c Fitted hexagon refined as free rotating group:
 C46(C47,C48,C49,C50,C51), C39(C40,C44,C41,C43,C42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.15064(12) 1.1451(2) -0.16131(16) 0.2046(14) Uani 1 1 d . . . . .
Br2 Br 0.22525(8) 1.27895(16) 0.12403(16) 0.1582(10) Uani 1 1 d . . . . .
Br3 Br 0.42444(7) 0.78783(14) 0.50526(10) 0.1224(6) Uani 1 1 d . . . . .
Br4 Br 0.38442(7) 0.41222(13) 0.40607(15) 0.1449(8) Uani 1 1 d . . . . .
C6 C -0.0894(7) 0.5318(16) 0.3772(15) 0.088(6) Uani 0.6 1 d . . P A 1
H6 H -0.082364 0.464416 0.388024 0.106 Uiso 0.6 1 calc R U P A 1
C9 C -0.0511(7) 0.5828(14) 0.3476(14) 0.094(6) Uani 0.6 1 d . . P A 1
H9 H -0.048660 0.647523 0.369233 0.113 Uiso 0.6 1 calc R U P A 1
C6' C -0.0665(13) 0.546(2) 0.424(3) 0.104(11) Uani 0.4 1 d . . P A 2
H6' H -0.070353 0.483376 0.405411 0.125 Uiso 0.4 1 calc R U P A 2
C9' C -0.0261(10) 0.583(3) 0.4146(19) 0.095(9) Uani 0.4 1 d . . P A 2
H9' H -0.015265 0.638331 0.439327 0.114 Uiso 0.4 1 calc R U P A 2
C1 C -0.1635(5) 0.5717(11) 0.5233(11) 0.124(5) Uani 1 1 d . . . . .
H1 H -0.183963 0.534005 0.542391 0.149 Uiso 1 1 calc R U . . .
C2 C -0.1378(6) 0.5308(12) 0.4773(11) 0.130(6) Uani 1 1 d . . . . .
H2 H -0.142733 0.468303 0.460089 0.156 Uiso 1 1 calc R U . . .
C3 C -0.1032(5) 0.5837(11) 0.4552(10) 0.115(5) Uani 1 1 d . . . . .
C4 C -0.0993(5) 0.6741(13) 0.4783(9) 0.112(4) Uani 1 1 d . . . . .
H4 H -0.077251 0.712353 0.465175 0.134 Uiso 1 1 calc R U . . .
C5 C -0.1300(4) 0.7107(10) 0.5242(8) 0.095(3) Uani 1 1 d . . . . .
H5 H -0.126804 0.773617 0.541468 0.114 Uiso 1 1 calc R U . . .
C7 C 0.1186(7) 0.5395(14) 0.2019(15) 0.094(6) Uani 0.6 1 d . . P B 1
H7 H 0.122194 0.475128 0.224011 0.113 Uiso 0.6 1 calc R U P B 1
C8 C 0.0769(8) 0.5875(15) 0.2310(16) 0.095(6) Uani 0.6 1 d . . P B 1
H8 H 0.082543 0.654327 0.245847 0.114 Uiso 0.6 1 calc R U P B 1
C7' C 0.1358(11) 0.537(2) 0.267(2) 0.099(10) Uani 0.4 1 d . . P B 2
H7' H 0.146631 0.481443 0.290771 0.119 Uiso 0.4 1 calc R U P B 2
C8' C 0.0970(13) 0.570(3) 0.280(2) 0.096(9) Uani 0.4 1 d . . P B 2
H8' H 0.094248 0.635480 0.273104 0.115 Uiso 0.4 1 calc R U P B 2
C10 C 0.1621(6) 0.5913(12) 0.2124(11) 0.127(6) Uani 1 1 d . . . . .
C11 C 0.2004(6) 0.5451(12) 0.2079(12) 0.138(7) Uani 1 1 d . . . . .
H11 H 0.202710 0.480271 0.219977 0.166 Uiso 1 1 calc R U . . .
C12 C 0.2339(5) 0.5910(12) 0.1866(11) 0.122(5) Uani 1 1 d . . . . .
H12 H 0.259395 0.558024 0.187092 0.147 Uiso 1 1 calc R U . . .
C13 C 0.1985(5) 0.7277(10) 0.1731(9) 0.103(4) Uani 1 1 d . . . . .
H13 H 0.197627 0.793540 0.164627 0.124 Uiso 1 1 calc R U . . .
C14 C 0.1620(5) 0.6840(12) 0.1950(8) 0.104(4) Uani 1 1 d . . . . .
H14 H 0.137552 0.720128 0.197439 0.125 Uiso 1 1 calc R U . . .
C15 C 0.0605(4) 0.5282(11) 0.3011(8) 0.100(4) Uani 1 1 d . . . . .
C16 C 0.0644(5) 0.4280(11) 0.3105(9) 0.109(4) Uani 1 1 d . . . . .
H16 H 0.087307 0.395236 0.294409 0.130 Uiso 1 1 calc R U . . .
C17 C 0.0331(5) 0.3795(11) 0.3444(10) 0.115(5) Uani 1 1 d D . . . .
C18 C -0.0011(6) 0.4338(13) 0.3663(12) 0.141(7) Uani 1 1 d . . . . .
H18 H -0.023536 0.400950 0.383934 0.169 Uiso 1 1 calc R U . . .
C19 C -0.0031(5) 0.5280(11) 0.3632(10) 0.122(5) Uani 1 1 d . . . . .
C20 C 0.0287(4) 0.5766(10) 0.3322(8) 0.099(4) Uani 1 1 d . . . . .
H20 H 0.028628 0.643251 0.332213 0.119 Uiso 1 1 calc R U . . .
C21 C 0.038(2) 0.2729(19) 0.347(7) 0.199(7) Uani 0.587(16) 1 d D U P C 1
H21 H 0.060762 0.251492 0.323233 0.239 Uiso 0.587(16) 1 calc R U P C 1
C22 C 0.0188(17) 0.208(3) 0.374(4) 0.201(7) Uani 0.587(16) 1 d . U P C 1
H22 H -0.004532 0.226090 0.397833 0.241 Uiso 0.587(16) 1 calc R U P C 1
C24 C 0.2319(4) 0.9107(11) 0.0436(8) 0.095(3) Uani 1 1 d . . . . .
C25 C 0.2156(4) 1.0114(10) 0.0246(7) 0.091(3) Uani 1 1 d . . . . .
C26 C 0.2251(4) 1.0846(12) 0.0740(7) 0.098(4) Uani 1 1 d . . . . .
H26 H 0.240841 1.073364 0.121003 0.118 Uiso 1 1 calc R U . . .
C27 C 0.2113(5) 1.1759(11) 0.0544(11) 0.106(4) Uani 1 1 d . . . . .
C28 C 0.1898(6) 1.1963(12) -0.0131(12) 0.119(5) Uani 1 1 d . . . . .
H28 H 0.181935 1.258950 -0.026032 0.143 Uiso 1 1 calc R U . . .
C29 C 0.1796(5) 1.1210(14) -0.0637(9) 0.117(5) Uani 1 1 d . . . . .
C30 C 0.1930(5) 1.0293(11) -0.0448(8) 0.101(4) Uani 1 1 d . . . . .
H30 H 0.186630 0.979447 -0.079304 0.121 Uiso 1 1 calc R U . . .
C31 C 0.3427(4) 0.7148(10) 0.2285(8) 0.086(3) Uani 1 1 d . . . . .
C32 C 0.3660(4) 0.6768(9) 0.3013(8) 0.088(3) Uani 1 1 d . . . . .
C33 C 0.3662(4) 0.5794(11) 0.3160(10) 0.106(4) Uani 1 1 d . . . . .
H33 H 0.354117 0.536907 0.279054 0.128 Uiso 1 1 calc R U . . .
C34 C 0.3848(5) 0.5452(10) 0.3868(11) 0.108(4) Uani 1 1 d . . . . .
C35 C 0.4016(5) 0.6068(11) 0.4426(9) 0.107(4) Uani 1 1 d . . . . .
H35 H 0.413261 0.584746 0.490302 0.128 Uiso 1 1 calc R U . . .
C36 C 0.4005(4) 0.7038(10) 0.4248(8) 0.092(3) Uani 1 1 d . . . . .
C37 C 0.3842(4) 0.7377(9) 0.3589(8) 0.089(3) Uani 1 1 d . . . . .
H37 H 0.384737 0.803445 0.350063 0.107 Uiso 1 1 calc R U . . .
F1 F 0.0294(11) -0.1841(19) 0.338(2) 0.224(8) Uani 0.587(16) 1 d . U P C 1
C46 C 0.0272(11) 0.1112(15) 0.373(2) 0.204(6) Uani 0.587(16) 1 d G U P C 1
C47 C 0.0422(10) 0.066(2) 0.311(2) 0.207(6) Uani 0.587(16) 1 d G U P C 1
H47 H 0.055298 0.101920 0.276115 0.249 Uiso 0.587(16) 1 calc R U P C 1
C48 C 0.0377(11) -0.032(2) 0.3020(19) 0.210(6) Uani 0.587(16) 1 d G U P C 1
H48 H 0.047789 -0.062568 0.260608 0.252 Uiso 0.587(16) 1 calc R U P C 1
C49 C 0.0182(11) -0.0859(15) 0.355(2) 0.209(6) Uani 0.587(16) 1 d G U P C 1
C50 C 0.0032(10) -0.041(2) 0.417(2) 0.207(6) Uani 0.587(16) 1 d G U P C 1
H50 H -0.009834 -0.076545 0.451704 0.248 Uiso 0.587(16) 1 calc R U P C 1
C51 C 0.0077(10) 0.058(2) 0.4258(19) 0.205(6) Uani 0.587(16) 1 d G U P C 1
H51 H -0.002325 0.087944 0.467213 0.246 Uiso 0.587(16) 1 calc R U P C 1
Cd1 Cd 0.28650(3) 0.76051(7) 0.10629(5) 0.0918(4) Uani 1 1 d . . . . .
N1 N 0.2323(3) 0.6847(9) 0.1640(6) 0.092(3) Uani 1 1 d . . . . .
N2 N -0.1610(3) 0.6640(9) 0.5428(6) 0.099(3) Uani 1 1 d . . . . .
O1 O 0.2520(3) 0.9023(7) 0.1065(6) 0.106(3) Uani 1 1 d . . . . .
O2 O 0.2238(4) 0.8444(8) -0.0028(6) 0.115(3) Uani 1 1 d . . . . .
O3 O 0.3318(3) 0.6564(8) 0.1770(6) 0.108(3) Uani 1 1 d . . . . .
O4 O 0.3345(3) 0.8013(7) 0.2242(5) 0.104(3) Uani 1 1 d . . . . .
C39 C 0.0317(14) 0.110(2) 0.346(3) 0.204(6) Uani 0.413(16) 1 d DG U P C 2
C40 C -0.0086(12) 0.073(3) 0.350(4) 0.206(6) Uani 0.413(16) 1 d G U P C 2
H40 H -0.031633 0.114622 0.348676 0.247 Uiso 0.413(16) 1 calc R U P C 2
C44 C -0.0145(11) -0.025(3) 0.357(4) 0.207(6) Uani 0.413(16) 1 d G U P C 2
H44 H -0.041487 -0.049283 0.360186 0.249 Uiso 0.413(16) 1 calc R U P C 2
C41 C 0.0199(15) -0.087(2) 0.359(3) 0.209(6) Uani 0.413(16) 1 d G U P C 2
C43 C 0.0602(12) -0.050(3) 0.355(4) 0.208(6) Uani 0.413(16) 1 d G U P C 2
H43 H 0.083280 -0.091639 0.356388 0.250 Uiso 0.413(16) 1 calc R U P C 2
C42 C 0.0662(11) 0.048(3) 0.348(4) 0.207(6) Uani 0.413(16) 1 d G U P C 2
H42 H 0.093135 0.072266 0.344878 0.248 Uiso 0.413(16) 1 calc R U P C 2
C23 C 0.028(3) 0.277(5) 0.350(10) 0.200(7) Uani 0.413(16) 1 d . U P C 2
H23 H 0.002607 0.259697 0.368330 0.240 Uiso 0.413(16) 1 calc R U P C 2
C38 C 0.048(2) 0.214(3) 0.336(5) 0.202(7) Uani 0.413(16) 1 d D U P C 2
H38 H 0.073695 0.223729 0.318676 0.242 Uiso 0.413(16) 1 calc R U P C 2
F9 F 0.0010(14) -0.181(3) 0.368(3) 0.212(8) Uani 0.413(16) 1 d . U P C 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 C29 1.885(17) . ?
Br2 C27 1.909(15) . ?
Br3 C36 1.927(13) . ?
Br4 C34 1.887(14) . ?
C6 H6 0.9800 . ?
C6 C9 1.55(3) . ?
C6 C3 1.66(3) . ?
C6 C7 1.59(4) 2 ?
C9 H9 0.9800 . ?
C9 C8 1.53(4) 2 ?
C9 C19 1.70(3) . ?
C6' H6' 0.9300 . ?
C6' C9' 1.41(5) . ?
C6' C3 1.45(4) . ?
C9' H9' 0.9300 . ?
C9' C19 1.45(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.34(2) . ?
C1 N2 1.333(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.42(2) . ?
C3 C4 1.33(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.43(2) . ?
C5 H5 0.9300 . ?
C5 N2 1.255(16) . ?
C7 H7 0.9800 . ?
C7 C8 1.62(3) . ?
C7 C10 1.55(3) . ?
C8 H8 0.9800 . ?
C8 C15 1.62(3) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.36(5) . ?
C7' C10 1.54(4) . ?
C8' H8' 0.9300 . ?
C8' C15 1.38(4) . ?
C10 C11 1.39(2) . ?
C10 C14 1.33(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.34(2) . ?
C12 H12 0.9300 . ?
C12 N1 1.365(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(19) . ?
C13 N1 1.255(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.41(2) . ?
C15 C20 1.382(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.39(2) . ?
C17 C18 1.42(2) . ?
C17 C21 1.49(2) . ?
C17 C23 1.44(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.32(2) . ?
C19 C20 1.380(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.21(9) . ?
C22 H22 0.9300 . ?
C22 C46 1.38(5) . ?
C24 C25 1.52(2) . ?
C24 O1 1.219(16) . ?
C24 O2 1.243(16) . ?
C25 C26 1.354(18) . ?
C25 C30 1.368(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.38(2) . ?
C27 C28 1.33(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.39(2) . ?
C29 C30 1.38(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.502(19) . ?
C31 Cd1 2.710(13) . ?
C31 O3 1.239(15) . ?
C31 O4 1.235(16) . ?
C32 C33 1.382(19) . ?
C32 C37 1.398(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.40(2) . ?
C34 C35 1.37(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.39(2) . ?
C36 C37 1.305(18) . ?
C37 H37 0.9300 . ?
F1 C49 1.45(4) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
Cd1 N1 2.352(10) . ?
Cd1 N2 2.362(11) 8_565 ?
Cd1 O1 2.262(10) . ?
Cd1 O2 2.331(10) 7_565 ?
Cd1 O3 2.306(10) . ?
Cd1 O4 2.498(10) . ?
C39 C40 1.3900 . ?
C39 C42 1.3900 . ?
C39 C38 1.55(2) . ?
C40 H40 0.9300 . ?
C40 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C41 1.3900 . ?
C41 C43 1.3900 . ?
C41 F9 1.45(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 H42 0.9300 . ?
C23 H23 0.9300 . ?
C23 C38 1.13(11) . ?
C38 H38 0.9300 . ?

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
C9 C6 H6 109.5 . . ?
C9 C6 C3 111.8(18) . . ?
C9 C6 C7 94.4(17) . 2 ?
C3 C6 H6 109.5 . . ?
C7 C6 H6 109.5 2 . ?
C7 C6 C3 121.0(16) 2 . ?
C6 C9 H9 108.8 . . ?
C6 C9 C19 117.7(16) . . ?
C8 C9 C6 87.9(18) 2 . ?
C8 C9 H9 108.8 2 . ?
C8 C9 C19 122.9(16) 2 . ?
C19 C9 H9 108.8 . . ?
C9' C6' H6' 113.2 . . ?
C9' C6' C3 134(3) . . ?
C3 C6' H6' 113.2 . . ?
C6' C9' H9' 123.1 . . ?
C6' C9' C19 114(3) . . ?
C19 C9' H9' 123.1 . . ?
C2 C1 H1 118.5 . . ?
N2 C1 H1 118.5 . . ?
N2 C1 C2 123.0(14) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(16) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C6 106.8(16) . . ?
C2 C3 C6' 126.9(19) . . ?
C4 C3 C6 130.2(13) . . ?
C4 C3 C6' 114.3(19) . . ?
C4 C3 C2 117.5(13) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.7(13) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 117.7 . . ?
N2 C5 C4 124.6(14) . . ?
N2 C5 H5 117.7 . . ?
C6 C7 H7 108.5 2 . ?
C6 C7 C8 83.6(18) 2 . ?
C8 C7 H7 108.5 . . ?
C10 C7 C6 123.9(18) . 2 ?
C10 C7 H7 108.5 . . ?
C10 C7 C8 121.4(16) . . ?
C9 C8 C7 94.0(17) 2 . ?
C9 C8 H8 110.3 2 . ?
C9 C8 C15 118.9(18) 2 . ?
C7 C8 H8 110.3 . . ?
C7 C8 C15 112.1(18) . . ?
C15 C8 H8 110.3 . . ?
C8' C7' H7' 119.7 . . ?
C8' C7' C10 121(3) . . ?
C10 C7' H7' 119.7 . . ?
C7' C8' H8' 112.3 . . ?
C7' C8' C15 135(3) . . ?
C15 C8' H8' 112.3 . . ?
C11 C10 C7 123.5(15) . . ?
C11 C10 C7' 110.4(19) . . ?
C14 C10 C7 116.5(17) . . ?
C14 C10 C7' 129.3(17) . . ?
C14 C10 C11 114.8(15) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(17) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 N1 122.4(15) . . ?
N1 C12 H12 118.8 . . ?
C14 C13 H13 117.5 . . ?
N1 C13 H13 117.5 . . ?
N1 C13 C14 125.0(14) . . ?
C10 C14 C13 120.3(14) . . ?
C10 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C8' C15 C16 112.3(19) . . ?
C16 C15 C8 124.2(13) . . ?
C20 C15 C8 111.5(14) . . ?
C20 C15 C8' 125.3(19) . . ?
C20 C15 C16 119.8(13) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(14) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 117.8(14) . . ?
C16 C17 C21 115(4) . . ?
C16 C17 C23 127(6) . . ?
C18 C17 C21 127(4) . . ?
C18 C17 C23 114(5) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.9(15) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C9 119.5(16) . . ?
C18 C19 C9' 122.0(19) . . ?
C18 C19 C20 118.3(15) . . ?
C20 C19 C9 113.6(14) . . ?
C20 C19 C9' 115.5(18) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.3(13) . . ?
C19 C20 H20 119.3 . . ?
C17 C21 H21 112.8 . . ?
C22 C21 C17 134(8) . . ?
C22 C21 H21 112.8 . . ?
C21 C22 H22 115.8 . . ?
C21 C22 C46 128(6) . . ?
C46 C22 H22 115.8 . . ?
O1 C24 C25 114.8(13) . . ?
O1 C24 O2 125.0(15) . . ?
O2 C24 C25 120.2(13) . . ?
C26 C25 C24 120.7(13) . . ?
C26 C25 C30 119.5(14) . . ?
C30 C25 C24 119.8(13) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(14) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 Br2 119.4(14) . . ?
C28 C27 Br2 118.0(14) . . ?
C28 C27 C26 122.5(15) . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 117.9(16) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 Br1 120.2(15) . . ?
C30 C29 Br1 119.4(14) . . ?
C30 C29 C28 120.2(16) . . ?
C25 C30 C29 120.1(15) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 Cd1 167.5(8) . . ?
O3 C31 C32 117.5(12) . . ?
O3 C31 Cd1 58.0(7) . . ?
O4 C31 C32 118.4(12) . . ?
O4 C31 Cd1 66.9(7) . . ?
O4 C31 O3 124.0(13) . . ?
C33 C32 C31 119.9(13) . . ?
C33 C32 C37 118.0(14) . . ?
C37 C32 C31 121.8(12) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(14) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 Br4 118.9(13) . . ?
C35 C34 Br4 119.9(12) . . ?
C35 C34 C33 121.1(14) . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.8(14) . . ?
C36 C35 H35 121.6 . . ?
C35 C36 Br3 115.4(11) . . ?
C37 C36 Br3 121.1(11) . . ?
C37 C36 C35 123.5(14) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 120.9(12) . . ?
C36 C37 H37 119.5 . . ?
C22 C46 C47 122(4) . . ?
C22 C46 C51 115(4) . . ?
C47 C46 C51 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 F1 103(3) . . ?
C50 C49 F1 134(3) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
N1 Cd1 C31 90.0(4) . . ?
N1 Cd1 N2 177.3(4) . 8_565 ?
N1 Cd1 O4 98.7(3) . . ?
N2 Cd1 C31 92.5(4) 8_565 . ?
N2 Cd1 O4 84.0(3) 8_565 . ?
O1 Cd1 C31 118.7(4) . . ?
O1 Cd1 N1 90.7(4) . . ?
O1 Cd1 N2 88.9(4) . 8_565 ?
O1 Cd1 O2 121.7(4) . 7_565 ?
O1 Cd1 O3 145.3(4) . . ?
O1 Cd1 O4 92.8(4) . . ?
O2 Cd1 C31 119.6(4) 7_565 . ?
O2 Cd1 N1 90.7(4) 7_565 . ?
O2 Cd1 N2 87.3(4) 7_565 8_565 ?
O2 Cd1 O4 144.2(4) 7_565 . ?
O3 Cd1 C31 27.1(4) . . ?
O3 Cd1 N1 85.8(4) . . ?
O3 Cd1 N2 96.0(4) . 8_565 ?
O3 Cd1 O2 92.8(4) . 7_565 ?
O3 Cd1 O4 53.9(3) . . ?
O4 Cd1 C31 27.0(4) . . ?
C12 N1 Cd1 123.3(9) . . ?
C13 N1 C12 115.2(12) . . ?
C13 N1 Cd1 121.3(10) . . ?
C1 N2 Cd1 121.9(9) . 8_466 ?
C5 N2 C1 117.4(12) . . ?
C5 N2 Cd1 120.7(10) . 8_466 ?
C24 O1 Cd1 106.7(9) . . ?
C24 O2 Cd1 169.2(10) . 7_565 ?
C31 O3 Cd1 94.9(8) . . ?
C31 O4 Cd1 86.1(8) . . ?
C40 C39 C42 120.0 . . ?
C40 C39 C38 131(4) . . ?
C42 C39 C38 109(4) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C44 120.0 . . ?
C44 C40 H40 120.0 . . ?
C40 C44 H44 120.0 . . ?
C40 C44 C41 120.0 . . ?
C41 C44 H44 120.0 . . ?
C44 C41 C43 120.0 . . ?
C44 C41 F9 103(3) . . ?
C43 C41 F9 137(3) . . ?
C41 C43 H43 120.0 . . ?
C42 C43 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C39 C42 H42 120.0 . . ?
C43 C42 C39 120.0 . . ?
C43 C42 H42 120.0 . . ?
C17 C23 H23 113.2 . . ?
C38 C23 C17 134(10) . . ?
C38 C23 H23 113.2 . . ?
C39 C38 H38 119.5 . . ?
C23 C38 C39 121(8) . . ?
C23 C38 H38 119.5 . . ?

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
Br1 C29 C30 C25 177.1(10) . . . . ?
Br2 C27 C28 C29 -179.8(11) . . . . ?
Br3 C36 C37 C32 -178.4(9) . . . . ?
Br4 C34 C35 C36 -179.4(10) . . . . ?
C6 C9 C19 C18 30(3) . . . . ?
C6 C9 C19 C20 177.5(18) . . . . ?
C6 C3 C4 C5 150.2(18) . . . . ?
C6 C7 C8 C9 -2.7(15) 2 . . 2 ?
C6 C7 C8 C15 120.8(19) 2 . . . ?
C6 C7 C10 C11 -93(3) 2 . . . ?
C6 C7 C10 C14 60(2) 2 . . . ?
C9 C6 C3 C2 -179.2(17) . . . . ?
C9 C6 C3 C4 29(3) . . . . ?
C9 C8 C15 C16 76(2) 2 . . . ?
C9 C8 C15 C20 -80.2(19) 2 . . . ?
C9 C19 C20 C15 -144.0(16) . . . . ?
C6' C9' C19 C18 -45(4) . . . . ?
C6' C9' C19 C20 159(3) . . . . ?
C6' C3 C4 C5 -167(2) . . . . ?
C9' C6' C3 C2 -164(4) . . . . ?
C9' C6' C3 C4 3(6) . . . . ?
C9' C19 C20 C15 161(2) . . . . ?
C1 C2 C3 C6 -159.8(19) . . . . ?
C1 C2 C3 C6' 163(3) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C2 C1 N2 C5 -9(3) . . . . ?
C2 C1 N2 Cd1 169.5(15) . . . 8_466 ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C6 C9 C8 -128.8(18) . . . 2 ?
C3 C6 C9 C19 105(2) . . . . ?
C3 C6' C9' C19 -166(4) . . . . ?
C3 C4 C5 N2 -2(3) . . . . ?
C4 C5 N2 C1 5(2) . . . . ?
C4 C5 N2 Cd1 -172.7(11) . . . 8_466 ?
C7 C6 C9 C8 -2.8(16) 2 . . 2 ?
C7 C6 C9 C19 -129.3(18) 2 . . . ?
C7 C6 C3 C2 71(2) 2 . . . ?
C7 C6 C3 C4 -81(3) 2 . . . ?
C7 C8 C15 C16 -32(3) . . . . ?
C7 C8 C15 C20 171.8(17) . . . . ?
C7 C10 C11 C12 153(2) . . . . ?
C7 C10 C14 C13 -154.6(16) . . . . ?
C8 C9 C19 C18 -77(2) 2 . . . ?
C8 C9 C19 C20 71(2) 2 . . . ?
C8 C7 C10 C11 162(2) . . . . ?
C8 C7 C10 C14 -45(3) . . . . ?
C8 C15 C16 C17 -147.7(19) . . . . ?
C8 C15 C20 C19 148.1(18) . . . . ?
C7' C8' C15 C16 -1(5) . . . . ?
C7' C8' C15 C20 161(4) . . . . ?
C7' C10 C11 C12 -157(2) . . . . ?
C7' C10 C14 C13 152(2) . . . . ?
C8' C7' C10 C11 180(3) . . . . ?
C8' C7' C10 C14 28(5) . . . . ?
C8' C15 C16 C17 169(2) . . . . ?
C8' C15 C20 C19 -169(3) . . . . ?
C10 C7 C8 C9 123(2) . . . 2 ?
C10 C7 C8 C15 -113(2) . . . . ?
C10 C7' C8' C15 153(4) . . . . ?
C10 C11 C12 N1 -4(3) . . . . ?
C11 C10 C14 C13 1(3) . . . . ?
C11 C12 N1 C13 8(3) . . . . ?
C11 C12 N1 Cd1 -169.0(15) . . . . ?
C14 C10 C11 C12 -1(3) . . . . ?
C14 C13 N1 C12 -8(2) . . . . ?
C14 C13 N1 Cd1 168.9(12) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C15 C16 C17 C21 176(5) . . . . ?
C15 C16 C17 C23 171(8) . . . . ?
C16 C15 C20 C19 -9(2) . . . . ?
C16 C17 C18 C19 -7(3) . . . . ?
C16 C17 C21 C22 177(10) . . . . ?
C16 C17 C23 C38 8(22) . . . . ?
C17 C18 C19 C9 150.0(19) . . . . ?
C17 C18 C19 C9' -151(2) . . . . ?
C17 C18 C19 C20 4(3) . . . . ?
C17 C21 C22 C46 -179(7) . . . . ?
C17 C23 C38 C39 -178(12) . . . . ?
C18 C17 C21 C22 -9(15) . . . . ?
C18 C17 C23 C38 178(15) . . . . ?
C18 C19 C20 C15 4(3) . . . . ?
C20 C15 C16 C17 6(2) . . . . ?
C21 C17 C18 C19 179(6) . . . . ?
C21 C22 C46 C47 -37(10) . . . . ?
C21 C22 C46 C51 163(8) . . . . ?
C22 C46 C47 C48 -160(4) . . . . ?
C22 C46 C51 C50 161(4) . . . . ?
C24 C25 C26 C27 177.7(11) . . . . ?
C24 C25 C30 C29 -177.5(13) . . . . ?
C25 C24 O1 Cd1 -164.9(8) . . . . ?
C25 C24 O2 Cd1 51(6) . . . 7_565 ?
C25 C26 C27 Br2 -179.4(9) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C25 C30 C29 -0.7(19) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 Br1 -178.2(11) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C28 C29 C30 C25 2(2) . . . . ?
C30 C25 C26 C27 1.0(18) . . . . ?
C31 C32 C33 C34 -174.4(11) . . . . ?
C31 C32 C37 C36 172.9(12) . . . . ?
C32 C31 O3 Cd1 166.6(9) . . . . ?
C32 C31 O4 Cd1 -167.4(10) . . . . ?
C32 C33 C34 Br4 179.5(10) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C33 C32 C37 C36 -0.8(18) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 Br3 179.9(11) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C37 C32 C33 C34 -0.5(18) . . . . ?
F1 C49 C50 C51 160(4) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C48 C49 F1 -165(3) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
Cd1 C31 C32 C33 51(5) . . . . ?
Cd1 C31 C32 C37 -122(4) . . . . ?
N1 C13 C14 C10 4(3) . . . . ?
N2 C1 C2 C3 8(3) . . . . ?
O1 C24 C25 C26 2.6(17) . . . . ?
O1 C24 C25 C30 179.3(11) . . . . ?
O1 C24 O2 Cd1 -130(5) . . . 7_565 ?
O2 C24 C25 C26 -178.4(11) . . . . ?
O2 C24 C25 C30 -1.7(18) . . . . ?
O2 C24 O1 Cd1 16.3(16) . . . . ?
O3 C31 C32 C33 -14.5(17) . . . . ?
O3 C31 C32 C37 171.8(11) . . . . ?
O3 C31 O4 Cd1 10.4(12) . . . . ?
O4 C31 C32 C33 163.5(11) . . . . ?
O4 C31 C32 C37 -10.2(17) . . . . ?
O4 C31 O3 Cd1 -11.3(13) . . . . ?
C39 C40 C44 C41 0.0 . . . . ?
C40 C39 C42 C43 0.0 . . . . ?
C40 C39 C38 C23 19(14) . . . . ?
C40 C44 C41 C43 0.0 . . . . ?
C40 C44 C41 F9 179(5) . . . . ?
C44 C41 C43 C42 0.0 . . . . ?
C41 C43 C42 C39 0.0 . . . . ?
C42 C39 C40 C44 0.0 . . . . ?
C42 C39 C38 C23 -162(11) . . . . ?
C23 C17 C18 C19 -178(7) . . . . ?
C38 C39 C40 C44 178(7) . . . . ?
C38 C39 C42 C43 -179(6) . . . . ?
F9 C41 C43 C42 -179(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cp3
_database_code_depnum_ccdc_archive 'CCDC 2362979'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi Minzu University
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H27 Br4 Cd F N2 O4'
_chemical_formula_sum            'C42 H27 Br4 Cd F N2 O4'
_chemical_formula_weight         1074.69
_chemical_melting_point          ?
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.9042(2)
_cell_length_b                   13.83950(10)
_cell_length_c                   16.81450(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.8430(10)
_cell_angle_gamma                90
_cell_volume                     7629.61(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4870
_cell_measurement_theta_min      2.6840
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    9.914
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4176
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.915
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7569
_reflns_number_total             7954
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.174
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+34.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br5(0.7) Br5'(0.3) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C21(0.5)
 H21(0.5) C20(0.5) H20(0.5) C17'(0.5) H17'(0.5) C18'(0.5) H18'(0.5) C20'(0.5)
 H20'(0.5) C21'(0.5) H21'(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C17(H17), C21(H21), C20(H20), C17'(H17'),
 C18'(H18'), C20'(H20'), C21'(H21'), C22(H22), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C31(H31), C33(H33), C35(H35), C38(H38), C40(H40), C42(H42)
3.b Fitted hexagon refined as free rotating group:
 C18(C17,C16,C21,C20,C19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.42235(2) 0.21370(4) 0.50218(3) 0.06076(16) Uani 1 1 d . . . . .
Br3 Br 0.22328(2) -0.29578(4) 0.12233(4) 0.06276(17) Uani 1 1 d . . . . .
Br4 Br 0.38284(2) 0.59324(4) 0.40081(4) 0.0727(2) Uani 1 1 d . . . . .
Br5 Br 0.15147(6) -0.14204(11) -0.16345(9) 0.0900(5) Uani 0.7 1 d . . P . .
Br5' Br 0.13311(11) -0.1189(3) -0.1455(2) 0.0714(8) Uani 0.3 1 d . . P . .
C1 C -0.16547(17) 0.4238(4) 0.4933(4) 0.0601(12) Uani 1 1 d . . . . .
H1 H -0.189431 0.458450 0.497171 0.072 Uiso 1 1 calc R U . . .
C2 C -0.09711(15) 0.4175(4) 0.4503(3) 0.0493(10) Uani 1 1 d . . . . .
C3 C -0.13410(16) 0.4671(4) 0.4562(3) 0.0584(12) Uani 1 1 d . . . . .
H3 H -0.137495 0.528997 0.435228 0.070 Uiso 1 1 calc R U . . .
C4 C -0.09520(15) 0.3248(4) 0.4824(3) 0.0507(10) Uani 1 1 d . . . . .
H4 H -0.071713 0.287937 0.479736 0.061 Uiso 1 1 calc R U . . .
C5 C -0.12805(16) 0.2872(4) 0.5181(3) 0.0514(10) Uani 1 1 d . . . . .
H5 H -0.125647 0.225260 0.539514 0.062 Uiso 1 1 calc R U . . .
C6 C -0.06361(15) 0.4657(4) 0.4133(3) 0.0524(11) Uani 1 1 d . . . . .
H6 H -0.068507 0.528538 0.395480 0.063 Uiso 1 1 calc R U . . .
C7 C -0.02725(15) 0.4294(4) 0.4026(3) 0.0497(10) Uani 1 1 d . . . . .
H7 H -0.022505 0.365145 0.416683 0.060 Uiso 1 1 calc R U . . .
C8 C 0.00643(14) 0.4834(4) 0.3699(3) 0.0486(10) Uani 1 1 d . . . . .
C9 C 0.03909(14) 0.4328(4) 0.3421(3) 0.0464(9) Uani 1 1 d . . . . .
H9 H 0.038847 0.365656 0.342500 0.056 Uiso 1 1 calc R U . . .
C10 C 0.07224(15) 0.4817(4) 0.3136(3) 0.0483(10) Uani 1 1 d . . . . .
C11 C 0.07200(15) 0.5816(4) 0.3135(3) 0.0528(11) Uani 1 1 d . . . . .
H11 H 0.093969 0.614510 0.294961 0.063 Uiso 1 1 calc R U . . .
C12 C 0.04005(17) 0.6341(4) 0.3402(3) 0.0567(12) Uani 1 1 d . . . . .
C13 C 0.00735(16) 0.5842(4) 0.3686(3) 0.0532(11) Uani 1 1 d . . . . .
H13 H -0.014212 0.618703 0.387039 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0428(2) 0.7403(5) 0.3374(5) 0.0731(16) Uani 1 1 d . . . . .
H14 H 0.064227 0.765696 0.311490 0.088 Uiso 1 1 calc R U . . .
C15 C 0.0192(2) 0.8008(6) 0.3664(7) 0.101(3) Uani 1 1 d . . . . .
H15 H -0.003033 0.775672 0.390129 0.121 Uiso 1 1 calc R U . . .
C18 C 0.0011(3) 1.0623(7) 0.4137(8) 0.165(14) Uani 0.5 1 d G . P A 1
H18 H -0.012447 1.098313 0.449928 0.198 Uiso 0.5 1 calc R U P A 1
C17 C 0.0029(3) 0.9622(7) 0.4205(6) 0.107(7) Uani 0.5 1 d G . P A 1
H17 H -0.009454 0.931342 0.461219 0.128 Uiso 0.5 1 calc R U P A 1
C16 C 0.0232(2) 0.9084(4) 0.3664(6) 0.126(4) Uani 1 1 d G . . . .
C21 C 0.0417(3) 0.9546(7) 0.3055(6) 0.143(12) Uani 0.5 1 d G . P A 1
H21 H 0.055321 0.918521 0.269318 0.172 Uiso 0.5 1 calc R U P A 1
C20 C 0.0399(3) 1.0546(7) 0.2988(8) 0.20(2) Uani 0.5 1 d G . P A 1
H20 H 0.052328 1.085492 0.258026 0.242 Uiso 0.5 1 calc R U P A 1
C19 C 0.0196(3) 1.1085(4) 0.3529(9) 0.186(9) Uani 1 1 d G . . . .
C17' C -0.0118(10) 0.9540(19) 0.3509(15) 0.148(10) Uani 0.5 1 d . . P A 2
H17' H -0.035347 0.917166 0.341921 0.177 Uiso 0.5 1 calc R U P A 2
C18' C -0.0152(9) 1.0523(18) 0.3474(13) 0.137(9) Uani 0.5 1 d . . P A 2
H18' H -0.040847 1.081125 0.341471 0.165 Uiso 0.5 1 calc R U P A 2
C20' C 0.0510(6) 1.0685(16) 0.3526(13) 0.107(6) Uani 0.5 1 d . . P A 2
H20' H 0.074524 1.105492 0.350912 0.128 Uiso 0.5 1 calc R U P A 2
C21' C 0.0551(7) 0.9634(16) 0.3550(11) 0.106(6) Uani 0.5 1 d . . P A 2
H21' H 0.080195 0.935010 0.348385 0.127 Uiso 0.5 1 calc R U P A 2
C22 C 0.10575(15) 0.4266(4) 0.2837(3) 0.0510(10) Uani 1 1 d . . . . .
H22 H 0.101445 0.360909 0.274641 0.061 Uiso 1 1 calc R U . . .
C23 C 0.17435(15) 0.4088(4) 0.2325(3) 0.0505(10) Uani 1 1 d . . . . .
C24 C 0.14225(16) 0.4625(4) 0.2682(3) 0.0538(11) Uani 1 1 d . . . . .
H24 H 0.147468 0.526921 0.281178 0.065 Uiso 1 1 calc R U . . .
C25 C 0.17001(17) 0.3150(4) 0.2033(3) 0.0605(13) Uani 1 1 d . . . . .
H25 H 0.145524 0.282247 0.206637 0.073 Uiso 1 1 calc R U . . .
C26 C 0.20155(17) 0.2706(4) 0.1697(4) 0.0590(13) Uani 1 1 d . . . . .
H26 H 0.197731 0.207515 0.151451 0.071 Uiso 1 1 calc R U . . .
C27 C 0.24207(15) 0.4033(4) 0.1891(3) 0.0494(10) Uani 1 1 d . . . . .
H27 H 0.266814 0.434316 0.184202 0.059 Uiso 1 1 calc R U . . .
C28 C 0.21198(15) 0.4531(4) 0.2243(3) 0.0509(10) Uani 1 1 d . . . . .
H28 H 0.216692 0.515870 0.242429 0.061 Uiso 1 1 calc R U . . .
C29 C 0.34264(13) 0.2866(3) 0.2181(3) 0.0415(9) Uani 1 1 d . . . . .
C30 C 0.36482(12) 0.3251(3) 0.2936(2) 0.0411(8) Uani 1 1 d . . . . .
C31 C 0.36571(14) 0.4239(3) 0.3077(3) 0.0468(9) Uani 1 1 d . . . . .
H31 H 0.354636 0.466527 0.268947 0.056 Uiso 1 1 calc R U . . .
C32 C 0.38315(16) 0.4586(3) 0.3798(3) 0.0527(11) Uani 1 1 d . . . . .
C33 C 0.40066(16) 0.3973(4) 0.4381(3) 0.0526(11) Uani 1 1 d . . . . .
H33 H 0.412533 0.421106 0.486271 0.063 Uiso 1 1 calc R U . . .
C34 C 0.39982(15) 0.2996(3) 0.4220(3) 0.0474(10) Uani 1 1 d . . . . .
C35 C 0.38220(14) 0.2627(3) 0.3512(3) 0.0422(9) Uani 1 1 d . . . . .
H35 H 0.381978 0.196355 0.342228 0.051 Uiso 1 1 calc R U . . .
C36 C 0.23596(14) 0.0786(3) 0.0511(3) 0.0450(9) Uani 1 1 d . . . . .
C37 C 0.21772(13) -0.0180(3) 0.0289(3) 0.0422(9) Uani 1 1 d . . . . .
C38 C 0.19257(14) -0.0279(3) -0.0409(3) 0.0463(9) Uani 1 1 d . . . . .
H38 H 0.185240 0.025210 -0.072758 0.056 Uiso 1 1 calc R U . . .
C39 C 0.17873(18) -0.1197(4) -0.0615(3) 0.0582(12) Uani 1 1 d . . . . .
C40 C 0.18769(18) -0.2002(4) -0.0142(3) 0.0569(12) Uani 1 1 d . . . . .
H40 H 0.177812 -0.261064 -0.029190 0.068 Uiso 1 1 calc R U . . .
C41 C 0.21148(15) -0.1866(4) 0.0550(3) 0.0498(10) Uani 1 1 d . . . . .
C42 C 0.22724(14) -0.0978(3) 0.0779(3) 0.0471(10) Uani 1 1 d . . . . .
H42 H 0.243908 -0.091033 0.125022 0.057 Uiso 1 1 calc R U . . .
Cd1 Cd 0.28737(2) 0.23426(2) 0.09641(2) 0.04439(11) Uani 1 1 d . . . . .
F1 F 0.0139(3) 1.2012(4) 0.3470(7) 0.236(6) Uani 1 1 d . . . . .
N1 N 0.23753(13) 0.3126(3) 0.1617(2) 0.0503(9) Uani 1 1 d . . . . .
N2 N -0.16291(12) 0.3344(3) 0.5237(2) 0.0487(8) Uani 1 1 d . . . . .
O1 O 0.33255(10) 0.3463(2) 0.16326(19) 0.0512(7) Uani 1 1 d . . . . .
O2 O 0.33445(10) 0.1989(2) 0.21373(19) 0.0476(7) Uani 1 1 d . . . . .
O3 O 0.22880(11) 0.1500(2) 0.00570(18) 0.0503(7) Uani 1 1 d . . . . .
O4 O 0.25932(11) 0.0839(3) 0.1143(2) 0.0542(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C34 1.900(4) . ?
Br3 C41 1.908(5) . ?
Br4 C32 1.896(5) . ?
Br5 Br5' 0.768(3) . ?
Br5 C39 1.892(5) . ?
Br5' C39 1.972(6) . ?
C1 H1 0.9300 . ?
C1 C3 1.386(8) . ?
C1 N2 1.339(7) . ?
C2 C3 1.408(7) . ?
C2 C4 1.391(7) . ?
C2 C6 1.470(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9300 . ?
C5 N2 1.330(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.324(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.481(7) . ?
C8 C9 1.396(7) . ?
C8 C13 1.395(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(7) . ?
C10 C11 1.384(7) . ?
C10 C22 1.464(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(8) . ?
C12 C13 1.397(8) . ?
C12 C14 1.472(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.267(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.494(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 C21 1.3900 . ?
C16 C17' 1.32(3) . ?
C16 C21' 1.32(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 C18' 1.38(3) . ?
C19 C20' 1.17(2) . ?
C19 F1 1.300(8) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.37(3) . ?
C18' H18' 0.9300 . ?
C20' H20' 0.9300 . ?
C20' C21' 1.46(3) . ?
C21' H21' 0.9300 . ?
C22 H22 0.9300 . ?
C22 C24 1.346(7) . ?
C23 C24 1.461(7) . ?
C23 C25 1.391(7) . ?
C23 C28 1.399(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.369(8) . ?
C26 H26 0.9300 . ?
C26 N1 1.337(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(7) . ?
C27 N1 1.341(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.507(6) . ?
C29 Cd1 2.719(4) . ?
C29 O1 1.261(5) . ?
C29 O2 1.244(6) . ?
C30 C31 1.388(6) . ?
C30 C35 1.385(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(7) . ?
C32 C33 1.385(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(7) . ?
C34 C35 1.377(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.499(6) . ?
C36 O3 1.259(6) . ?
C36 O4 1.260(6) . ?
C37 C38 1.385(6) . ?
C37 C42 1.397(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(7) . ?
C39 C40 1.386(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.360(8) . ?
C41 C42 1.376(7) . ?
C42 H42 0.9300 . ?
Cd1 N1 2.318(4) . ?
Cd1 N2 2.326(4) 8 ?
Cd1 O1 2.365(3) . ?
Cd1 O2 2.453(3) . ?
Cd1 O3 2.628(3) . ?
Cd1 O3 2.375(3) 7 ?
Cd1 O4 2.306(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br5' Br5 C39 84.5(4) . . ?
Br5 Br5' C39 72.7(4) . . ?
C3 C1 H1 118.5 . . ?
N2 C1 H1 118.5 . . ?
N2 C1 C3 123.1(5) . . ?
C3 C2 C6 119.5(4) . . ?
C4 C2 C3 115.7(4) . . ?
C4 C2 C6 124.8(5) . . ?
C1 C3 C2 120.1(5) . . ?
C1 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C4 H4 119.9 . . ?
C5 C4 C2 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.1 . . ?
N2 C5 C4 123.8(5) . . ?
N2 C5 H5 118.1 . . ?
C2 C6 H6 116.4 . . ?
C7 C6 C2 127.2(5) . . ?
C7 C6 H6 116.4 . . ?
C6 C7 H7 117.5 . . ?
C6 C7 C8 124.9(5) . . ?
C8 C7 H7 117.5 . . ?
C9 C8 C7 119.5(4) . . ?
C13 C8 C7 121.9(5) . . ?
C13 C8 C9 118.5(5) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C22 119.8(5) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 C22 121.7(4) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 C14 117.6(5) . . ?
C13 C12 C14 123.8(5) . . ?
C8 C13 C12 121.2(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C14 H14 116.3 . . ?
C15 C14 C12 127.4(7) . . ?
C15 C14 H14 116.3 . . ?
C14 C15 H15 116.5 . . ?
C14 C15 C16 127.0(7) . . ?
C16 C15 H15 116.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 C15 120.1(7) . . ?
C17' C16 C15 113.6(14) . . ?
C17' C16 C21' 112.7(14) . . ?
C21' C16 C15 130.2(10) . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20' C19 C18' 117.4(16) . . ?
C20' C19 F1 126.1(15) . . ?
F1 C19 C18 116.1(13) . . ?
F1 C19 C20 123.7(13) . . ?
F1 C19 C18' 115.8(13) . . ?
C16 C17' H17' 118.2 . . ?
C16 C17' C18' 124(3) . . ?
C18' C17' H17' 118.2 . . ?
C19 C18' H18' 120.3 . . ?
C17' C18' C19 119(2) . . ?
C17' C18' H18' 120.3 . . ?
C19 C20' H20' 118.4 . . ?
C19 C20' C21' 123(2) . . ?
C21' C20' H20' 118.4 . . ?
C16 C21' C20' 120.4(18) . . ?
C16 C21' H21' 119.8 . . ?
C20' C21' H21' 119.8 . . ?
C10 C22 H22 117.1 . . ?
C24 C22 C10 125.7(5) . . ?
C24 C22 H22 117.1 . . ?
C25 C23 C24 124.3(5) . . ?
C25 C23 C28 116.1(5) . . ?
C28 C23 C24 119.6(5) . . ?
C22 C24 C23 125.4(5) . . ?
C22 C24 H24 117.3 . . ?
C23 C24 H24 117.3 . . ?
C23 C25 H25 119.8 . . ?
C26 C25 C23 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 118.1 . . ?
N1 C26 C25 123.7(5) . . ?
N1 C26 H26 118.1 . . ?
C28 C27 H27 118.3 . . ?
N1 C27 H27 118.3 . . ?
N1 C27 C28 123.5(5) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 Cd1 166.8(3) . . ?
O1 C29 C30 117.6(4) . . ?
O1 C29 Cd1 60.4(2) . . ?
O2 C29 C30 118.8(4) . . ?
O2 C29 Cd1 64.4(2) . . ?
O2 C29 O1 123.6(4) . . ?
C31 C30 C29 119.6(4) . . ?
C35 C30 C29 120.7(4) . . ?
C35 C30 C31 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 Br4 119.8(4) . . ?
C31 C32 C33 121.6(4) . . ?
C33 C32 Br4 118.6(4) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 117.5(4) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 Br2 118.3(3) . . ?
C35 C34 Br2 119.4(4) . . ?
C35 C34 C33 122.2(4) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
O3 C36 C37 119.9(4) . . ?
O3 C36 O4 122.3(4) . . ?
O4 C36 C37 117.7(4) . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 C42 120.6(4) . . ?
C42 C37 C36 119.6(4) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 C37 117.7(4) . . ?
C39 C38 H38 121.2 . . ?
Br5 C39 Br5' 22.79(11) . . ?
C38 C39 Br5 119.9(4) . . ?
C38 C39 Br5' 112.9(4) . . ?
C38 C39 C40 123.0(5) . . ?
C40 C39 Br5 116.7(4) . . ?
C40 C39 Br5' 121.8(4) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.3(5) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 Br3 118.2(4) . . ?
C40 C41 C42 122.6(5) . . ?
C42 C41 Br3 119.3(4) . . ?
C37 C42 H42 120.6 . . ?
C41 C42 C37 118.8(4) . . ?
C41 C42 H42 120.6 . . ?
N1 Cd1 C29 88.52(13) . . ?
N1 Cd1 N2 175.47(14) . 8 ?
N1 Cd1 O1 84.82(13) . . ?
N1 Cd1 O2 97.86(12) . . ?
N1 Cd1 O3 84.39(13) . 7 ?
N1 Cd1 O3 88.22(12) . . ?
N2 Cd1 C29 92.81(13) 8 . ?
N2 Cd1 O1 94.34(13) 8 . ?
N2 Cd1 O2 85.23(12) 8 . ?
N2 Cd1 O3 91.57(12) 8 . ?
N2 Cd1 O3 91.15(13) 8 7 ?
O1 Cd1 C29 27.62(12) . . ?
O1 Cd1 O2 54.51(11) . . ?
O1 Cd1 O3 89.71(11) . 7 ?
O1 Cd1 O3 165.35(11) . . ?
O2 Cd1 C29 27.22(12) . . ?
O2 Cd1 O3 139.55(11) . . ?
O3 Cd1 C29 117.33(13) 7 . ?
O3 Cd1 C29 165.12(12) . . ?
O3 Cd1 O2 143.48(11) 7 . ?
O3 Cd1 O3 76.77(12) 7 . ?
O4 Cd1 C29 113.08(13) . . ?
O4 Cd1 N1 93.07(14) . . ?
O4 Cd1 N2 90.41(14) . 8 ?
O4 Cd1 O1 140.51(11) . . ?
O4 Cd1 O2 87.01(11) . . ?
O4 Cd1 O3 129.42(12) . 7 ?
O4 Cd1 O3 52.65(11) . . ?
C26 N1 C27 116.5(4) . . ?
C26 N1 Cd1 120.8(3) . . ?
C27 N1 Cd1 122.6(3) . . ?
C1 N2 Cd1 123.6(3) . 8_456 ?
C5 N2 C1 117.0(4) . . ?
C5 N2 Cd1 119.0(3) . 8_456 ?
C29 O1 Cd1 92.0(3) . . ?
C29 O2 Cd1 88.4(3) . . ?
C36 O3 Cd1 170.7(3) . 7 ?
C36 O3 Cd1 84.6(3) . . ?
Cd1 O3 Cd1 103.23(12) 7 . ?
C36 O4 Cd1 99.5(3) . . ?

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
Br2 C34 C35 C30 178.3(3) . . . . ?
Br3 C41 C42 C37 -178.7(3) . . . . ?
Br4 C32 C33 C34 178.8(4) . . . . ?
Br5 C39 C40 C41 172.3(4) . . . . ?
Br5' Br5 C39 C38 -78.0(6) . . . . ?
Br5' Br5 C39 C40 109.0(5) . . . . ?
Br5' C39 C40 C41 -162.2(4) . . . . ?
C2 C4 C5 N2 0.8(8) . . . . ?
C2 C6 C7 C8 -175.6(5) . . . . ?
C3 C1 N2 C5 0.9(8) . . . . ?
C3 C1 N2 Cd1 174.1(4) . . . 8_456 ?
C3 C2 C4 C5 -0.8(7) . . . . ?
C3 C2 C6 C7 -179.5(5) . . . . ?
C4 C2 C3 C1 1.0(8) . . . . ?
C4 C2 C6 C7 1.8(8) . . . . ?
C4 C5 N2 C1 -0.7(7) . . . . ?
C4 C5 N2 Cd1 -174.2(4) . . . 8_456 ?
C6 C2 C3 C1 -177.9(5) . . . . ?
C6 C2 C4 C5 178.0(5) . . . . ?
C6 C7 C8 C9 -163.5(5) . . . . ?
C6 C7 C8 C13 18.9(8) . . . . ?
C7 C8 C9 C10 -177.5(4) . . . . ?
C7 C8 C13 C12 177.7(5) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C8 C9 C10 C22 -179.1(4) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C22 C24 -167.4(5) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C10 C11 C12 C14 -179.8(5) . . . . ?
C10 C22 C24 C23 -174.9(5) . . . . ?
C11 C10 C22 C24 13.5(8) . . . . ?
C11 C12 C13 C8 -0.4(8) . . . . ?
C11 C12 C14 C15 -172.1(9) . . . . ?
C12 C14 C15 C16 177.1(9) . . . . ?
C13 C8 C9 C10 0.1(7) . . . . ?
C13 C12 C14 C15 7.5(12) . . . . ?
C14 C12 C13 C8 -180.0(5) . . . . ?
C14 C15 C16 C17 -160.3(9) . . . . ?
C14 C15 C16 C21 29.5(14) . . . . ?
C14 C15 C16 C17' 139.0(16) . . . . ?
C14 C15 C16 C21' -18(2) . . . . ?
C15 C16 C21 C20 170.1(8) . . . . ?
C15 C16 C17' C18' -180(2) . . . . ?
C15 C16 C21' C20' 176.0(15) . . . . ?
C18 C17 C16 C15 -170.2(9) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 F1 174.9(8) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C16 C17' C18' C19 6(4) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C20 C19 F1 -174.5(9) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C20' C21' C16 -8(3) . . . . ?
C17' C16 C21' C20' 19(3) . . . . ?
C18' C19 C20' C21' -6(3) . . . . ?
C20' C19 C18' C17' 7(3) . . . . ?
C21' C16 C17' C18' -19(3) . . . . ?
C22 C10 C11 C12 178.7(5) . . . . ?
C23 C25 C26 N1 -0.8(10) . . . . ?
C24 C23 C25 C26 179.0(5) . . . . ?
C24 C23 C28 C27 -178.6(4) . . . . ?
C25 C23 C24 C22 5.9(8) . . . . ?
C25 C23 C28 C27 -0.3(7) . . . . ?
C25 C26 N1 C27 0.4(8) . . . . ?
C25 C26 N1 Cd1 -176.0(5) . . . . ?
C28 C23 C24 C22 -175.9(5) . . . . ?
C28 C23 C25 C26 0.7(8) . . . . ?
C28 C27 N1 C26 0.1(7) . . . . ?
C28 C27 N1 Cd1 176.4(4) . . . . ?
C29 C30 C31 C32 174.8(4) . . . . ?
C29 C30 C35 C34 -175.5(4) . . . . ?
C30 C29 O1 Cd1 -165.2(3) . . . . ?
C30 C29 O2 Cd1 165.6(3) . . . . ?
C30 C31 C32 Br4 -177.9(4) . . . . ?
C30 C31 C32 C33 1.4(8) . . . . ?
C31 C30 C35 C34 0.5(7) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 Br2 -178.4(4) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C34 C35 C30 0.3(7) . . . . ?
C35 C30 C31 C32 -1.4(7) . . . . ?
C36 C37 C38 C39 175.7(4) . . . . ?
C36 C37 C42 C41 -177.5(4) . . . . ?
C37 C36 O3 Cd1 -168.5(4) . . . . ?
C37 C36 O4 Cd1 167.1(3) . . . . ?
C37 C38 C39 Br5 -170.2(4) . . . . ?
C37 C38 C39 Br5' 165.6(4) . . . . ?
C37 C38 C39 C40 2.4(8) . . . . ?
C38 C37 C42 C41 0.6(6) . . . . ?
C38 C39 C40 C41 -0.5(8) . . . . ?
C39 C40 C41 Br3 178.6(4) . . . . ?
C39 C40 C41 C42 -1.4(8) . . . . ?
C40 C41 C42 C37 1.4(7) . . . . ?
C42 C37 C38 C39 -2.5(7) . . . . ?
Cd1 C29 C30 C31 -64.1(15) . . . . ?
Cd1 C29 C30 C35 111.9(13) . . . . ?
F1 C19 C18' C17' 178.3(19) . . . . ?
F1 C19 C20' C21' -176.5(17) . . . . ?
N1 C27 C28 C23 -0.1(8) . . . . ?
N2 C1 C3 C2 -1.0(9) . . . . ?
O1 C29 C30 C31 13.7(6) . . . . ?
O1 C29 C30 C35 -170.2(4) . . . . ?
O1 C29 O2 Cd1 -12.6(4) . . . . ?
O2 C29 C30 C31 -164.7(4) . . . . ?
O2 C29 C30 C35 11.4(6) . . . . ?
O2 C29 O1 Cd1 13.1(4) . . . . ?
O3 C36 C37 C38 -0.9(6) . . . . ?
O3 C36 C37 C42 177.2(4) . . . . ?
O3 C36 O4 Cd1 -10.5(5) . . . . ?
O4 C36 C37 C38 -178.6(4) . . . . ?
O4 C36 C37 C42 -0.4(6) . . . . ?
O4 C36 O3 Cd1 9.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cp2
_database_code_depnum_ccdc_archive 'CCDC 2362978'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi Minzu University
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H20 Br3.793 Cd F N2 O4, 0.208(Br)'
_chemical_formula_sum            'C44 H34 Br4 Cd F N4 O6'
_chemical_formula_weight         1165.79
_chemical_melting_point          ?
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0326(3)
_cell_length_b                   22.0287(5)
_cell_length_c                   27.5640(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8520.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      73.3750
_cell_measurement_theta_min      3.1250
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    8.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22184
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.931
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  64.00   1.00    1.50    --   40.73 -38.00  60.00   27
  2  ω     25.00  95.00   1.00    1.50    --   40.73-125.00 -30.00   70
  3  ω    -24.00  12.00   1.00    1.50    --   40.73 -38.00  60.00   36
  4  ω     79.00 150.00   1.00    4.00    --  107.58  61.00 150.00   71
  5  ω    126.00 156.00   1.00    4.00    --  107.58 125.00   0.00   30
  6  ω     81.00 177.00   1.00    4.00    --  107.58  61.00-120.00   96
  7  ω     83.00 157.00   1.00    4.00    --  107.58  45.00-150.00   74
  8  ω    -51.00  -7.00   1.00    1.50    --  -40.73 125.00 -30.00   44
  9  ω    -95.00 -67.00   1.00    1.50    --  -40.73 125.00 -30.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6045
_reflns_number_total             8577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0943P)²+18.3035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br6-C88 \\sim Br2A-C88
 with sigma of 0.02
 C13-C11 \\sim C8-C11 \\sim C8-C10
 with sigma of 0.02
 C86-Br1 \\sim C86-Br1A
 with sigma of 0.02
 Br3A-C26 \\sim Br3-C26
 with sigma of 0.02
 Br3-C26 \\sim Br3A-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C10 \\sim C8 \\sim C11 \\sim C13: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms
of 0.1
Uanis(Br2A) = Uanis(Br6)
Uanis(Br1A) = Uanis(Br1)
Uanis(Br3A) = Uanis(Br3)
4. Others
 Sof(Br1A)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
 Sof(Br2A)=1-FVAR(2)
 Sof(Br6)=FVAR(2)
 Sof(Br3A)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C57(H57), C59(H59), C60(H60), C63(H63), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C78(H78), C79(H79), C85(H85),
  C87(H87), C91(H91), C93(H93), C54(H54), C8(H8), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.57891(3) 0.42842(2) 0.50101(2) 0.03931(15) Uani 1 1 d . . . . .
Br6 Br 0.95900(7) 0.51505(7) 0.57962(12) 0.0799(7) Uani 0.911(7) 1 d D . P A 1
Br3 Br 0.87568(12) 0.15007(12) 0.5867(2) 0.0818(9) Uani 0.889(14) 1 d D . P B 1
Br4 Br 0.80113(9) 0.72420(5) 0.66458(5) 0.0922(4) Uani 1 1 d . . . . .
O95 O 0.5878(3) 0.5324(2) 0.52412(17) 0.0464(11) Uani 1 1 d . . . . .
O96 O 0.5392(3) 0.6242(2) 0.54261(18) 0.0496(11) Uani 1 1 d . . . . .
N52 N 0.6497(4) 0.4505(3) 0.42757(18) 0.0399(12) Uani 1 1 d . . . . .
O53 O 0.6597(4) 0.3329(2) 0.5132(2) 0.0581(13) Uani 1 1 d . . . . .
O55 O 0.7316(4) 0.4174(2) 0.5328(2) 0.0604(14) Uani 1 1 d . . . . .
C56 C 0.7033(5) 0.6467(3) 0.5980(3) 0.0502(16) Uani 1 1 d . . . . .
H56 H 0.652396 0.674143 0.601248 0.060 Uiso 1 1 calc R U . . .
C57 C 0.4765(5) 0.4343(4) 0.6565(2) 0.0512(17) Uani 1 1 d . . . . .
H57 H 0.495791 0.456695 0.683815 0.061 Uiso 1 1 calc R U . . .
N58 N 0.5002(4) 0.4110(3) 0.57249(18) 0.0421(12) Uani 1 1 d . . . . .
C59 C 0.7759(4) 0.4943(3) 0.3814(2) 0.0405(14) Uani 1 1 d . . . . .
H59 H 0.828296 0.520828 0.380429 0.049 Uiso 1 1 calc R U . . .
C60 C 0.6723(4) 0.4237(3) 0.3442(2) 0.0425(14) Uani 1 1 d . . . . .
H60 H 0.651319 0.401273 0.317226 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7247(5) 0.4880(3) 0.4236(2) 0.0439(15) Uani 1 1 d . . . . .
H63 H 0.743058 0.510842 0.450862 0.053 Uiso 1 1 calc R U . . .
C65 C 0.2510(4) 0.3748(3) 0.7063(2) 0.0415(14) Uani 1 1 d . . . . .
H65 H 0.218169 0.370656 0.676704 0.050 Uiso 1 1 calc R U . . .
C66 C 0.3477(4) 0.3860(3) 0.7061(2) 0.0390(13) Uani 1 1 d . . . . .
F67 F 1.5254(5) 0.4126(5) 0.250000 0.105(3) Uani 1 2 d S T P . .
C68 C 0.5232(5) 0.4412(4) 0.6124(2) 0.0510(17) Uani 1 1 d . . . . .
H68 H 0.574097 0.468886 0.610830 0.061 Uiso 1 1 calc R U . . .
C69 C 0.3950(6) 0.3916(4) 0.750000 0.041(2) Uani 1 2 d S T P . .
H69 H 0.460894 0.399372 0.750000 0.049 Uiso 1 2 calc R U P . .
C70 C 0.6252(4) 0.4190(3) 0.3881(2) 0.0432(15) Uani 1 1 d . . . . .
H70 H 0.573175 0.392215 0.390260 0.052 Uiso 1 1 calc R U . . .
C71 C 0.8073(5) 0.2653(4) 0.5582(3) 0.0571(19) Uani 1 1 d . . . . .
H71 H 0.747598 0.245956 0.557154 0.069 Uiso 1 1 calc R U . . .
C72 C 0.3763(5) 0.3624(3) 0.6179(2) 0.0443(15) Uani 1 1 d . . . . .
H72 H 0.325299 0.334731 0.618116 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9537(6) 0.4706(4) 0.250000 0.042(2) Uani 1 2 d S T P . .
C74 C 0.7510(4) 0.4620(3) 0.3402(2) 0.0362(13) Uani 1 1 d . . . . .
C75 C 0.7907(6) 0.6569(4) 0.6224(3) 0.0586(19) Uani 1 1 d . . . . .
C76 C 0.8663(5) 0.6181(3) 0.6165(3) 0.0513(17) Uani 1 1 d . . . . .
H76 H 0.924952 0.625487 0.631891 0.062 Uiso 1 1 calc R U . . .
C77 C 0.6945(5) 0.5955(3) 0.5694(2) 0.0441(15) Uani 1 1 d . . . . .
C78 C 0.7556(6) 0.4635(4) 0.250000 0.0370(18) Uani 1 2 d S T P . .
H78 H 0.688819 0.459982 0.250001 0.044 Uiso 1 2 calc R U P . .
C79 C 0.7705(5) 0.5562(3) 0.5633(3) 0.0483(16) Uani 1 1 d . . . . .
H79 H 0.765082 0.522116 0.542990 0.058 Uiso 1 1 calc R U . . .
C80 C 0.4000(4) 0.3934(3) 0.6596(2) 0.0403(14) Uani 1 1 d . . . . .
C81 C 0.6008(5) 0.5833(3) 0.5436(2) 0.0433(15) Uani 1 1 d . . . . .
C82 C 1.4316(7) 0.4255(6) 0.250000 0.064(3) Uani 1 2 d S T P . .
C83 C 0.8045(4) 0.4662(3) 0.2939(2) 0.0379(13) Uani 1 1 d . . . . .
C84 C 0.8157(5) 0.3262(3) 0.5463(3) 0.0506(17) Uani 1 1 d . . . . .
C85 C 0.4272(5) 0.3719(3) 0.5759(3) 0.0498(16) Uani 1 1 d . . . . .
H85 H 0.409915 0.349766 0.548134 0.060 Uiso 1 1 calc R U . . .
C86 C 0.9829(7) 0.3211(4) 0.5613(5) 0.100(4) Uani 1 1 d . . . C 1
C87 C 0.9762(7) 0.2612(4) 0.5745(5) 0.092(4) Uani 1 1 d . . . . .
H87 H 1.030283 0.239674 0.585015 0.110 Uiso 1 1 calc R U . C 1
C88 C 0.8537(5) 0.5681(3) 0.5874(3) 0.0562(18) Uani 1 1 d D . . . .
C91 C 0.9031(4) 0.4695(3) 0.2937(2) 0.0447(15) Uani 1 1 d . . . . .
H91 H 0.936307 0.471113 0.323328 0.054 Uiso 1 1 calc R U . . .
C93 C 0.9037(6) 0.3547(4) 0.5478(4) 0.078(3) Uani 1 1 d . . . . .
H93 H 0.909611 0.395963 0.539808 0.094 Uiso 1 1 calc R U . C 1
C54 C 1.3861(6) 0.4336(5) 0.2068(4) 0.081(3) Uani 1 1 d . . . . .
H54 H 1.419799 0.429834 0.177483 0.097 Uiso 1 1 calc R U . . .
C61 C 1.2412(6) 0.4529(5) 0.250000 0.051(2) Uani 1 2 d S T P . .
C3 C 1.1401(7) 0.4625(6) 0.250000 0.056(3) Uani 1 2 d S T P . .
C4 C 0.0148(9) 0.3656(7) 0.750000 0.083(4) Uani 1 2 d S T P . .
C8 C -0.1372(8) 0.3740(6) 0.7057(6) 0.130(4) Uani 1 1 d D U . . .
H8 H -0.103009 0.368951 0.676660 0.156 Uiso 1 1 calc R U . . .
C17 C 1.0545(7) 0.4692(5) 0.250000 0.053(3) Uani 1 2 d S T P . .
C18 C 0.1000(8) 0.3645(7) 0.750000 0.069(3) Uani 1 2 d S T P . .
C25 C 0.2015(7) 0.3697(5) 0.750000 0.048(2) Uani 1 2 d S T P . .
C26 C 0.8882(6) 0.2330(4) 0.5718(4) 0.066(2) Uani 1 1 d D . . . .
C35 C 1.2916(6) 0.4470(4) 0.2065(3) 0.067(2) Uani 1 1 d . . . . .
H35 H 1.259841 0.452398 0.176813 0.081 Uiso 1 1 calc R U . . .
C49 C 0.7292(5) 0.3609(3) 0.5302(3) 0.0488(16) Uani 1 1 d . . . . .
F5 F -0.3773(11) 0.3930(8) 0.750000 0.196(6) Uani 1 2 d S TU P D 1
C10 C -0.0869(10) 0.3706(7) 0.750000 0.104(5) Uani 1 2 d DS TU P . .
C11 C -0.2381(7) 0.3847(7) 0.7028(6) 0.152(5) Uani 1 1 d D U . . .
C13 C -0.2794(11) 0.3848(10) 0.750000 0.151(7) Uani 1 2 d DS TU P . .
Br1 Br 1.10877(11) 0.35749(8) 0.55438(12) 0.1274(10) Uani 0.792(3) 1 d . . P C
1
Br1A Br 1.0753(4) 0.3673(3) 0.5972(5) 0.1274(10) Uani 0.208(3) 1 d . . P C 2
Br2A Br 0.9579(8) 0.5274(8) 0.5532(10) 0.0799(7) Uani 0.089(7) 1 d D . P A 2
Br3A Br 0.8826(11) 0.1617(8) 0.6082(12) 0.0818(9) Uani 0.111(14) 1 d D . 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
Cd1 O95 2.588(4) 5_666 ?
Cd1 O95 2.381(5) . ?
Cd1 O96 2.352(5) 5_666 ?
Cd1 N52 2.307(5) . ?
Cd1 O53 2.415(5) . ?
Cd1 O55 2.328(5) . ?
Cd1 N58 2.291(5) . ?
Cd1 C49 2.703(7) . ?
Br6 C88 1.897(7) . ?
Br3 C26 1.882(8) . ?
Br4 C75 1.889(8) . ?
O95 C81 1.257(8) . ?
O96 C81 1.249(8) . ?
N52 C63 1.342(9) . ?
N52 C70 1.336(8) . ?
O53 C49 1.245(8) . ?
O55 C49 1.247(9) . ?
C56 H56 0.9400 . ?
C56 C75 1.417(10) . ?
C56 C77 1.382(10) . ?
C57 H57 0.9400 . ?
C57 C68 1.388(10) . ?
C57 C80 1.404(10) . ?
N58 C68 1.327(9) . ?
N58 C85 1.341(9) . ?
C59 H59 0.9400 . ?
C59 C63 1.375(9) . ?
C59 C74 1.383(9) . ?
C60 H60 0.9400 . ?
C60 C70 1.382(9) . ?
C60 C74 1.395(9) . ?
C63 H63 0.9400 . ?
C65 H65 0.9400 . ?
C65 C66 1.380(9) . ?
C65 C25 1.396(8) . ?
C66 C69 1.385(7) . ?
C66 C80 1.486(9) . ?
F67 C82 1.348(12) . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 H70 0.9400 . ?
C71 H71 0.9400 . ?
C71 C84 1.387(10) . ?
C71 C26 1.390(10) . ?
C72 H72 0.9400 . ?
C72 C80 1.379(9) . ?
C72 C85 1.376(10) . ?
C73 C91 1.400(8) 6_556 ?
C73 C91 1.400(8) . ?
C73 C17 1.414(13) . ?
C74 C83 1.485(8) . ?
C75 C76 1.372(11) . ?
C76 H76 0.9400 . ?
C76 C88 1.373(11) . ?
C77 C79 1.383(10) . ?
C77 C81 1.519(9) . ?
C78 H78 0.9400 . ?
C78 C83 1.392(7) 6_556 ?
C78 C83 1.392(7) . ?
C79 H79 0.9400 . ?
C79 C88 1.369(10) . ?
C82 C54 1.362(11) 6_556 ?
C82 C54 1.362(11) . ?
C83 C91 1.385(9) . ?
C84 C93 1.386(10) . ?
C84 C49 1.502(9) . ?
C85 H85 0.9400 . ?
C86 C87 1.372(12) . ?
C86 C93 1.386(12) . ?
C86 Br1 1.949(10) . ?
C87 H87 0.9400 . ?
C87 C26 1.384(12) . ?
C88 Br2A 1.958(15) . ?
C91 H91 0.9400 . ?
C93 H93 0.9400 . ?
C54 H54 0.9400 . ?
C54 C35 1.359(11) . ?
C61 C3 1.434(14) . ?
C61 C35 1.398(10) 6_556 ?
C61 C35 1.398(10) . ?
C3 C17 1.211(15) . ?
C4 C18 1.196(17) . ?
C4 C10 1.431(18) . ?
C8 H8 0.9400 . ?
C8 C10 1.413(12) . ?
C8 C11 1.438(12) . ?
C18 C25 1.428(15) . ?
C26 Br3A 1.866(14) . ?
C35 H35 0.9400 . ?
F5 C13 1.39(2) . ?
C11 C13 1.425(14) . ?

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
O95 Cd1 O95 78.35(16) . 5_666 ?
O95 Cd1 O53 140.98(16) . . ?
O95 Cd1 C49 114.14(19) . . ?
O95 Cd1 C49 165.56(19) 5_666 . ?
O96 Cd1 O95 130.37(15) 5_666 . ?
O96 Cd1 O95 52.48(15) 5_666 5_666 ?
O96 Cd1 O53 88.41(16) 5_666 . ?
O96 Cd1 C49 115.49(19) 5_666 . ?
N52 Cd1 O95 90.53(18) . . ?
N52 Cd1 O95 94.82(16) . 5_666 ?
N52 Cd1 O96 87.64(18) . 5_666 ?
N52 Cd1 O53 95.97(19) . . ?
N52 Cd1 O55 87.48(19) . . ?
N52 Cd1 C49 92.4(2) . . ?
O53 Cd1 O95 138.82(16) . 5_666 ?
O53 Cd1 C49 27.43(19) . . ?
O55 Cd1 O95 165.40(16) . 5_666 ?
O55 Cd1 O95 87.22(17) . . ?
O55 Cd1 O96 142.11(17) . 5_666 ?
O55 Cd1 O53 54.84(17) . . ?
O55 Cd1 C49 27.41(19) . . ?
N58 Cd1 O95 87.51(19) . . ?
N58 Cd1 O95 81.40(17) . 5_666 ?
N58 Cd1 O96 91.00(18) . 5_666 ?
N58 Cd1 N52 176.03(18) . . ?
N58 Cd1 O53 87.72(19) . . ?
N58 Cd1 O55 95.9(2) . . ?
N58 Cd1 C49 91.6(2) . . ?
Cd1 O95 Cd1 101.65(16) . 5_666 ?
C81 O95 Cd1 168.6(4) . . ?
C81 O95 Cd1 87.0(4) . 5_666 ?
C81 O96 Cd1 98.3(4) . 5_666 ?
C63 N52 Cd1 122.6(4) . . ?
C70 N52 Cd1 119.6(4) . . ?
C70 N52 C63 117.1(5) . . ?
C49 O53 Cd1 89.3(4) . . ?
C49 O55 Cd1 93.3(4) . . ?
C75 C56 H56 120.7 . . ?
C77 C56 H56 120.7 . . ?
C77 C56 C75 118.5(7) . . ?
C68 C57 H57 120.5 . . ?
C68 C57 C80 119.0(6) . . ?
C80 C57 H57 120.5 . . ?
C68 N58 Cd1 120.8(4) . . ?
C68 N58 C85 116.7(6) . . ?
C85 N58 Cd1 122.4(4) . . ?
C63 C59 H59 119.6 . . ?
C63 C59 C74 120.7(6) . . ?
C74 C59 H59 119.6 . . ?
C70 C60 H60 120.2 . . ?
C70 C60 C74 119.5(6) . . ?
C74 C60 H60 120.2 . . ?
N52 C63 C59 122.7(6) . . ?
N52 C63 H63 118.7 . . ?
C59 C63 H63 118.7 . . ?
C66 C65 H65 119.8 . . ?
C66 C65 C25 120.4(6) . . ?
C25 C65 H65 119.8 . . ?
C65 C66 C69 119.1(6) . . ?
C65 C66 C80 120.5(6) . . ?
C69 C66 C80 120.4(6) . . ?
C57 C68 H68 118.1 . . ?
N58 C68 C57 123.8(6) . . ?
N58 C68 H68 118.1 . . ?
C66 C69 C66 121.6(8) . 6_557 ?
C66 C69 H69 119.2 . . ?
C66 C69 H69 119.2 6_557 . ?
N52 C70 C60 123.4(6) . . ?
N52 C70 H70 118.3 . . ?
C60 C70 H70 118.3 . . ?
C84 C71 H71 120.4 . . ?
C84 C71 C26 119.2(7) . . ?
C26 C71 H71 120.4 . . ?
C80 C72 H72 120.0 . . ?
C85 C72 H72 120.0 . . ?
C85 C72 C80 120.1(6) . . ?
C91 C73 C91 118.9(8) 6_556 . ?
C91 C73 C17 120.5(4) . . ?
C91 C73 C17 120.5(4) 6_556 . ?
C59 C74 C60 116.5(5) . . ?
C59 C74 C83 123.1(6) . . ?
C60 C74 C83 120.4(6) . . ?
C56 C75 Br4 118.9(6) . . ?
C76 C75 Br4 120.1(6) . . ?
C76 C75 C56 120.9(7) . . ?
C75 C76 H76 121.0 . . ?
C75 C76 C88 118.0(7) . . ?
C88 C76 H76 121.0 . . ?
C56 C77 C79 120.8(6) . . ?
C56 C77 C81 119.3(6) . . ?
C79 C77 C81 119.9(6) . . ?
C83 C78 H78 119.7 . . ?
C83 C78 H78 119.7 6_556 . ?
C83 C78 C83 120.6(8) . 6_556 ?
C77 C79 H79 120.7 . . ?
C88 C79 C77 118.5(7) . . ?
C88 C79 H79 120.7 . . ?
C57 C80 C66 120.1(6) . . ?
C72 C80 C57 116.8(6) . . ?
C72 C80 C66 123.1(6) . . ?
O95 C81 C77 118.9(6) . . ?
O96 C81 O95 122.2(6) . . ?
O96 C81 C77 118.8(6) . . ?
F67 C82 C54 119.0(5) . 6_556 ?
F67 C82 C54 119.0(5) . . ?
C54 C82 C54 121.9(11) . 6_556 ?
C78 C83 C74 119.7(6) . . ?
C91 C83 C74 120.7(5) . . ?
C91 C83 C78 119.5(6) . . ?
C71 C84 C49 119.6(6) . . ?
C93 C84 C71 120.4(7) . . ?
C93 C84 C49 119.9(7) . . ?
N58 C85 C72 123.6(6) . . ?
N58 C85 H85 118.2 . . ?
C72 C85 H85 118.2 . . ?
C87 C86 C93 122.0(9) . . ?
C87 C86 Br1 118.9(7) . . ?
C93 C86 Br1 118.7(7) . . ?
C86 C87 H87 120.7 . . ?
C86 C87 C26 118.5(8) . . ?
C26 C87 H87 120.7 . . ?
C76 C88 Br6 117.3(6) . . ?
C76 C88 Br2A 123.5(7) . . ?
C79 C88 Br6 119.4(6) . . ?
C79 C88 C76 123.2(7) . . ?
C79 C88 Br2A 108.4(8) . . ?
C73 C91 H91 119.7 . . ?
C83 C91 C73 120.7(6) . . ?
C83 C91 H91 119.7 . . ?
C84 C93 C86 118.8(8) . . ?
C84 C93 H93 120.6 . . ?
C86 C93 H93 120.6 . . ?
C82 C54 H54 120.3 . . ?
C35 C54 C82 119.4(9) . . ?
C35 C54 H54 120.3 . . ?
C35 C61 C3 121.0(5) 6_556 . ?
C35 C61 C3 121.0(5) . . ?
C35 C61 C35 118.0(9) . 6_556 ?
C17 C3 C61 178.6(13) . . ?
C18 C4 C10 176.8(17) . . ?
C10 C8 H8 118.3 . . ?
C10 C8 C11 123.4(14) . . ?
C11 C8 H8 118.3 . . ?
C3 C17 C73 174.1(13) . . ?
C4 C18 C25 174.3(16) . . ?
C65 C25 C65 119.5(8) 6_557 . ?
C65 C25 C18 120.2(4) 6_557 . ?
C65 C25 C18 120.2(4) . . ?
C71 C26 Br3 118.6(6) . . ?
C71 C26 Br3A 122.7(8) . . ?
C87 C26 Br3 120.4(6) . . ?
C87 C26 C71 121.0(7) . . ?
C87 C26 Br3A 112.7(9) . . ?
C54 C35 C61 120.6(8) . . ?
C54 C35 H35 119.7 . . ?
C61 C35 H35 119.7 . . ?
O53 C49 Cd1 63.3(4) . . ?
O53 C49 O55 122.6(7) . . ?
O53 C49 C84 119.5(6) . . ?
O55 C49 Cd1 59.3(4) . . ?
O55 C49 C84 117.9(6) . . ?
C84 C49 Cd1 177.1(5) . . ?
C8 C10 C4 120.2(8) . . ?
C8 C10 C4 120.2(8) 6_557 . ?
C8 C10 C8 119.6(16) 6_557 . ?
C13 C11 C8 110.4(14) . . ?
F5 C13 C11 113.8(8) . 6_557 ?
F5 C13 C11 113.8(8) . . ?
C11 C13 C11 132.1(16) . 6_557 ?

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
Cd1 O95 C81 O96 -0.4(6) 5_666 . . . ?
Cd1 O95 C81 O96 -141(2) . . . . ?
Cd1 O95 C81 C77 39(3) . . . . ?
Cd1 O95 C81 C77 179.4(5) 5_666 . . . ?
Cd1 O96 C81 O95 0.4(7) 5_666 . . . ?
Cd1 O96 C81 C77 -179.4(5) 5_666 . . . ?
Cd1 N52 C63 C59 170.0(5) . . . . ?
Cd1 N52 C70 C60 -171.4(5) . . . . ?
Cd1 O53 C49 O55 -1.7(8) . . . . ?
Cd1 O53 C49 C84 -179.0(6) . . . . ?
Cd1 O55 C49 O53 1.8(8) . . . . ?
Cd1 O55 C49 C84 179.1(6) . . . . ?
Cd1 N58 C68 C57 177.8(6) . . . . ?
Cd1 N58 C85 C72 -177.3(5) . . . . ?
Br4 C75 C76 C88 176.7(6) . . . . ?
C56 C75 C76 C88 -1.9(12) . . . . ?
C56 C77 C79 C88 2.1(11) . . . . ?
C56 C77 C81 O95 -168.8(6) . . . . ?
C56 C77 C81 O96 11.0(10) . . . . ?
C59 C74 C83 C78 -143.8(7) . . . . ?
C59 C74 C83 C91 39.5(9) . . . . ?
C60 C74 C83 C78 36.9(9) . . . . ?
C60 C74 C83 C91 -139.7(7) . . . . ?
C63 N52 C70 C60 -0.6(10) . . . . ?
C63 C59 C74 C60 0.3(9) . . . . ?
C63 C59 C74 C83 -179.0(6) . . . . ?
C65 C66 C69 C66 0.3(13) . . . 6_557 ?
C65 C66 C80 C57 145.2(7) . . . . ?
C65 C66 C80 C72 -33.7(10) . . . . ?
C66 C65 C25 C65 -1.2(14) . . . 6_557 ?
C66 C65 C25 C18 173.4(9) . . . . ?
F67 C82 C54 C35 -179.5(11) . . . . ?
C68 C57 C80 C66 -179.0(7) . . . . ?
C68 C57 C80 C72 0.0(10) . . . . ?
C68 N58 C85 C72 0.4(10) . . . . ?
C69 C66 C80 C57 -33.2(10) . . . . ?
C69 C66 C80 C72 147.9(7) . . . . ?
C70 N52 C63 C59 -0.4(10) . . . . ?
C70 C60 C74 C59 -1.3(9) . . . . ?
C70 C60 C74 C83 178.0(6) . . . . ?
C71 C84 C93 C86 0.1(16) . . . . ?
C71 C84 C49 O53 -22.4(12) . . . . ?
C71 C84 C49 O55 160.2(8) . . . . ?
C74 C59 C63 N52 0.6(10) . . . . ?
C74 C60 C70 N52 1.5(10) . . . . ?
C74 C83 C91 C73 177.0(7) . . . . ?
C75 C56 C77 C79 -2.3(11) . . . . ?
C75 C56 C77 C81 179.1(7) . . . . ?
C75 C76 C88 Br6 179.9(6) . . . . ?
C75 C76 C88 C79 1.7(13) . . . . ?
C75 C76 C88 Br2A 153.9(12) . . . . ?
C77 C56 C75 Br4 -176.3(5) . . . . ?
C77 C56 C75 C76 2.2(12) . . . . ?
C77 C79 C88 Br6 -180.0(5) . . . . ?
C77 C79 C88 C76 -1.8(13) . . . . ?
C77 C79 C88 Br2A -157.6(10) . . . . ?
C78 C83 C91 C73 0.3(12) . . . . ?
C79 C77 C81 O95 12.7(10) . . . . ?
C79 C77 C81 O96 -167.5(6) . . . . ?
C80 C57 C68 N58 -0.3(12) . . . . ?
C80 C66 C69 C66 178.8(5) . . . 6_557 ?
C80 C72 C85 N58 -0.7(11) . . . . ?
C81 C77 C79 C88 -179.4(7) . . . . ?
C82 C54 C35 C61 0.3(18) . . . . ?
C83 C78 C83 C74 -178.7(5) 6_556 . . . ?
C83 C78 C83 C91 -2.0(13) 6_556 . . . ?
C84 C71 C26 Br3 -178.8(7) . . . . ?
C84 C71 C26 C87 1.2(15) . . . . ?
C84 C71 C26 Br3A 158.3(15) . . . . ?
C85 N58 C68 C57 0.1(11) . . . . ?
C85 C72 C80 C57 0.4(10) . . . . ?
C85 C72 C80 C66 179.4(6) . . . . ?
C86 C87 C26 Br3 177.3(11) . . . . ?
C86 C87 C26 C71 -2.8(19) . . . . ?
C87 C86 C93 C84 -2(2) . . . . ?
C91 C73 C91 C83 1.4(15) 6_556 . . . ?
C93 C84 C49 O53 155.7(9) . . . . ?
C93 C84 C49 O55 -21.7(12) . . . . ?
C93 C86 C87 C26 3(2) . . . . ?
C54 C82 C54 C35 -3(2) 6_556 . . . ?
C3 C61 C35 C54 -175.2(11) . . . . ?
C8 C11 C13 F5 -178.1(16) . . . . ?
C8 C11 C13 C11 10(4) . . . 6_557 ?
C17 C73 C91 C83 -175.0(9) . . . . ?
C25 C65 C66 C69 0.4(11) . . . . ?
C25 C65 C66 C80 -178.0(7) . . . . ?
C26 C71 C84 C93 0.1(14) . . . . ?
C26 C71 C84 C49 178.2(8) . . . . ?
C35 C61 C35 C54 2.5(18) 6_556 . . . ?
C49 C84 C93 C86 -177.9(10) . . . . ?
C10 C8 C11 C13 -6(2) . . . . ?
C11 C8 C10 C4 -174.0(14) . . . . ?
C11 C8 C10 C8 4(3) . . . 6_557 ?
Br1 C86 C87 C26 -169.9(9) . . . . ?
Br1 C86 C93 C84 171.2(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 600 electrons were 
found in a volume of 1838Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]0.432[C3H7NO] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.035 0.083 0.153 8.1 0.4 '1 ?'
2 0.035 0.083 0.347 8.1 0.0 '1 ?'
3 -0.385 0.250 -0.498 887.4 300.4 '8 DMF'
4 0.035 0.417 0.653 8.1 0.0 '1 ?'
5 0.035 0.417 0.847 8.1 0.5 '1 ?'
6 -0.035 0.583 0.153 8.1 0.0 '1 ?'
7 -0.035 0.583 0.347 8.1 0.5 '1 ?'
8 0.385 0.750 -0.022 887.4 290.8 '8 DMF'
9 -0.035 0.917 0.653 8.1 0.4 '1 ?'
10 -0.035 0.917 0.847 8.1 0.0 '1 ?'

_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
;
