# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2122565'
loop_
_audit_author_name
_audit_author_address
'Xin Meng'
;Southeast University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C7 H17 F N), Br4 Zn'
_chemical_formula_sum            'C14 H34 Br4 F2 N2 Zn'
_chemical_formula_weight         653.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1602(4)
_cell_length_b                   15.8563(4)
_cell_length_c                   24.3724(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.111(2)
_cell_angle_gamma                90.00
_cell_volume                     4635.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    199.99(10)
_cell_measurement_reflns_used    14205
_cell_measurement_theta_min      1.9660
_cell_measurement_theta_max      28.3860

_exptl_crystal_description       ribbon
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    7.971
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      199.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36975
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8154
_reflns_number_gt                6435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+102.5333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8154
_refine_ls_number_parameters     435
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5211(5) 0.5388(4) 0.4465(3) 0.0637(17) Uani 1 1 d U . .
N1 N 0.5396(5) 0.4317(4) 0.3867(3) 0.0273(14) Uani 1 1 d U . .
C1 C 0.6568(6) 0.4537(5) 0.3971(4) 0.0341(18) Uani 1 1 d U . .
C2 C 0.7458(7) 0.3969(6) 0.4474(5) 0.049(3) Uani 1 1 d U . .
H2A H 0.8177 0.4169 0.4582 0.073 Uiso 1 1 calc R . .
H2B H 0.7347 0.3406 0.4307 0.073 Uiso 1 1 calc R . .
H2C H 0.7419 0.3970 0.4856 0.073 Uiso 1 1 calc R . .
C3 C 0.6879(7) 0.5449(6) 0.4211(5) 0.047(3) Uani 1 1 d U . .
H3A H 0.7075 0.5483 0.4653 0.070 Uiso 1 1 calc R . .
H3B H 0.6256 0.5812 0.3947 0.070 Uiso 1 1 calc R . .
H3C H 0.7503 0.5623 0.4184 0.070 Uiso 1 1 calc R . .
C4 C 0.6514(8) 0.4433(7) 0.3331(5) 0.055(2) Uani 1 1 d U . .
H4A H 0.7238 0.4532 0.3401 0.082 Uiso 1 1 calc R . .
H4B H 0.5992 0.4831 0.3021 0.082 Uiso 1 1 calc R . .
H4C H 0.6277 0.3871 0.3171 0.082 Uiso 1 1 calc R . .
C5 C 0.4424(7) 0.4744(6) 0.3283(4) 0.045(3) Uani 1 1 d U . .
H5A H 0.3743 0.4597 0.3256 0.067 Uiso 1 1 calc R . .
H5B H 0.4389 0.4561 0.2897 0.067 Uiso 1 1 calc R . .
H5C H 0.4524 0.5344 0.3325 0.067 Uiso 1 1 calc R . .
C6 C 0.5175(7) 0.3379(5) 0.3784(4) 0.038(2) Uani 1 1 d U . .
H6A H 0.5800 0.3084 0.4131 0.057 Uiso 1 1 calc R . .
H6B H 0.5068 0.3202 0.3378 0.057 Uiso 1 1 calc R . .
H6C H 0.4518 0.3255 0.3790 0.057 Uiso 1 1 calc R . .
C7 C 0.5332(7) 0.4527(6) 0.4450(4) 0.0364(19) Uani 1 1 d U . .
H7A H 0.4703 0.4241 0.4422 0.044 Uiso 1 1 calc R . .
H7B H 0.6007 0.4343 0.4843 0.044 Uiso 1 1 calc R . .
F2 F 0.7466(5) 0.6797(4) 0.7507(3) 0.0651(19) Uani 1 1 d U . .
N2 N 0.8297(5) 0.8027(4) 0.8075(3) 0.0305(16) Uani 1 1 d U . .
C8 C 0.9327(6) 0.7698(5) 0.8730(4) 0.0309(19) Uani 1 1 d U . .
C9 C 1.0375(7) 0.7820(7) 0.8711(4) 0.046(2) Uani 1 1 d U . .
H9A H 1.0996 0.7558 0.9084 0.068 Uiso 1 1 calc R . .
H9B H 1.0520 0.8411 0.8713 0.068 Uiso 1 1 calc R . .
H9C H 1.0272 0.7567 0.8325 0.068 Uiso 1 1 calc R . .
C10 C 0.9195(7) 0.6768(5) 0.8816(4) 0.037(2) Uani 1 1 d U . .
H10A H 0.9189 0.6452 0.8478 0.055 Uiso 1 1 calc R . .
H10B H 0.8506 0.6678 0.8795 0.055 Uiso 1 1 calc R . .
H10C H 0.9805 0.6583 0.9229 0.055 Uiso 1 1 calc R . .
C11 C 0.9436(8) 0.8216(6) 0.9294(4) 0.045(2) Uani 1 1 d U . .
H11A H 1.0049 0.8005 0.9696 0.067 Uiso 1 1 calc R . .
H11B H 0.8760 0.8169 0.9294 0.067 Uiso 1 1 calc R . .
H11C H 0.9566 0.8797 0.9243 0.067 Uiso 1 1 calc R . .
C12 C 0.7255(7) 0.8076(8) 0.8103(5) 0.053(3) Uani 1 1 d U . .
H12A H 0.6608 0.8049 0.7672 0.080 Uiso 1 1 calc R . .
H12B H 0.7252 0.8598 0.8302 0.080 Uiso 1 1 calc R . .
H12C H 0.7245 0.7613 0.8353 0.080 Uiso 1 1 calc R . .
C13 C 0.8498(9) 0.8904(6) 0.7894(5) 0.054(3) Uani 1 1 d U . .
H13A H 0.8997 0.8861 0.7742 0.080 Uiso 1 1 calc R . .
H13B H 0.8821 0.9263 0.8269 0.080 Uiso 1 1 calc R . .
H13C H 0.7801 0.9139 0.7559 0.080 Uiso 1 1 calc R . .
C14 C 0.8018(7) 0.7493(5) 0.7493(4) 0.034(2) Uani 1 1 d U . .
H14A H 0.7551 0.7809 0.7096 0.041 Uiso 1 1 calc R . .
H14B H 0.8694 0.7329 0.7512 0.041 Uiso 1 1 calc R . .
F3 F 0.9931(7) 0.8221(7) 0.7162(4) 0.132(3) Uani 1 1 d U . .
N3 N 1.0394(5) 0.8477(5) 0.6407(3) 0.0379(17) Uani 1 1 d U . .
C15 C 0.9370(7) 0.8903(6) 0.5815(4) 0.041(2) Uani 1 1 d U . .
C16 C 0.8585(9) 0.9271(9) 0.5997(6) 0.096(4) Uani 1 1 d U . .
H16A H 0.8997 0.9626 0.6371 0.144 Uiso 1 1 calc R . .
H16B H 0.8240 0.8823 0.6094 0.144 Uiso 1 1 calc R . .
H16C H 0.8021 0.9599 0.5642 0.144 Uiso 1 1 calc R . .
C17 C 0.8710(7) 0.8261(7) 0.5281(4) 0.046(2) Uani 1 1 d U . .
H17A H 0.8464 0.7815 0.5443 0.069 Uiso 1 1 calc R . .
H17B H 0.9174 0.8031 0.5141 0.069 Uiso 1 1 calc R . .
H17C H 0.8074 0.8531 0.4922 0.069 Uiso 1 1 calc R . .
C18 C 0.9800(12) 0.9568(8) 0.5566(7) 0.107(4) Uani 1 1 d U . .
H18A H 0.9205 0.9759 0.5149 0.160 Uiso 1 1 calc R . .
H18B H 1.0387 0.9337 0.5525 0.160 Uiso 1 1 calc R . .
H18C H 1.0083 1.0035 0.5862 0.160 Uiso 1 1 calc R . .
C19 C 1.0993(8) 0.7906(7) 0.6197(6) 0.071(3) Uani 1 1 d U . .
H19A H 1.1208 0.8221 0.5944 0.106 Uiso 1 1 calc R . .
H19B H 1.0508 0.7453 0.5940 0.106 Uiso 1 1 calc R . .
H19C H 1.1646 0.7679 0.6572 0.106 Uiso 1 1 calc R . .
C20 C 1.0063(10) 0.7836(9) 0.6734(5) 0.076(3) Uani 1 1 d U . .
H20A H 0.9373 0.7561 0.6414 0.091 Uiso 1 1 calc R . .
H20B H 1.0637 0.7408 0.6944 0.091 Uiso 1 1 calc R . .
C21 C 1.1221(8) 0.9081(8) 0.6894(5) 0.058(3) Uani 1 1 d U . .
H21A H 1.0846 0.9477 0.7012 0.087 Uiso 1 1 calc R . .
H21B H 1.1582 0.9379 0.6711 0.087 Uiso 1 1 calc R . .
H21C H 1.1769 0.8778 0.7272 0.087 Uiso 1 1 calc R . .
F4 F 0.2874(5) 0.5818(4) 0.7739(3) 0.0578(18) Uani 1 1 d U . .
N4 N 0.3602(5) 0.6541(4) 0.8709(3) 0.0257(15) Uani 1 1 d U . .
C22 C 0.4738(6) 0.6894(5) 0.9307(4) 0.0273(18) Uani 1 1 d U . .
C23 C 0.5461(7) 0.6170(6) 0.9714(4) 0.041(2) Uani 1 1 d U . .
H23A H 0.5582 0.5793 0.9449 0.061 Uiso 1 1 calc R . .
H23B H 0.5098 0.5872 0.9895 0.061 Uiso 1 1 calc R . .
H23C H 0.6165 0.6383 1.0058 0.061 Uiso 1 1 calc R . .
C24 C 0.4439(7) 0.7430(6) 0.9718(4) 0.038(2) Uani 1 1 d U . .
H24A H 0.4033 0.7092 0.9852 0.057 Uiso 1 1 calc R . .
H24B H 0.3987 0.7899 0.9467 0.057 Uiso 1 1 calc R . .
H24C H 0.5110 0.7635 1.0094 0.057 Uiso 1 1 calc R . .
C25 C 0.5320(7) 0.7436(6) 0.9072(4) 0.044(2) Uani 1 1 d U . .
H25A H 0.6027 0.7614 0.9434 0.066 Uiso 1 1 calc R . .
H25B H 0.4871 0.7922 0.8853 0.066 Uiso 1 1 calc R . .
H25C H 0.5436 0.7118 0.8777 0.066 Uiso 1 1 calc R . .
C26 C 0.3102(6) 0.5873(6) 0.8916(4) 0.0344(19) Uani 1 1 d U . .
H26A H 0.3060 0.6079 0.9273 0.052 Uiso 1 1 calc R . .
H26B H 0.3560 0.5377 0.9047 0.052 Uiso 1 1 calc R . .
H26C H 0.2367 0.5738 0.8561 0.052 Uiso 1 1 calc R . .
C27 C 0.2752(7) 0.7241(6) 0.8376(5) 0.048(3) Uani 1 1 d U . .
H27A H 0.2097 0.7021 0.7999 0.072 Uiso 1 1 calc R . .
H27B H 0.3064 0.7681 0.8250 0.072 Uiso 1 1 calc R . .
H27C H 0.2556 0.7465 0.8669 0.072 Uiso 1 1 calc R . .
C28 C 0.3841(6) 0.6191(6) 0.8221(4) 0.034(2) Uani 1 1 d U . .
H28A H 0.4066 0.6640 0.8044 0.041 Uiso 1 1 calc R . .
H28B H 0.4437 0.5779 0.8424 0.041 Uiso 1 1 calc R . .
Br1 Br 0.33842(7) 1.04205(5) 0.64636(4) 0.0386(2) Uani 1 1 d U . .
Br2 Br 0.23820(7) 0.84745(6) 0.53025(4) 0.0391(2) Uani 1 1 d U . .
Br3 Br 0.55386(6) 0.89179(5) 0.63311(4) 0.0315(2) Uani 1 1 d U . .
Br4 Br 0.41319(7) 0.81486(6) 0.72536(4) 0.0384(2) Uani 1 1 d U . .
Zn1 Zn 0.38481(7) 0.89958(6) 0.63446(4) 0.0251(2) Uani 1 1 d U . .
Br5 Br 0.73462(6) 0.67764(5) 0.59544(4) 0.0337(2) Uani 1 1 d U . .
Br6 Br 0.97184(7) 0.56380(6) 0.58412(4) 0.0398(2) Uani 1 1 d U . .
Br7 Br 1.00189(7) 0.58634(6) 0.75209(4) 0.0375(2) Uani 1 1 d U . .
Br8 Br 0.76478(7) 0.43795(5) 0.62390(4) 0.0375(2) Uani 1 1 d U . .
Zn2 Zn 0.86999(7) 0.56352(6) 0.63760(4) 0.0273(2) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C7 1.379(11) . ?
N1 C7 1.509(11) . ?
N1 C6 1.510(10) . ?
N1 C5 1.516(10) . ?
N1 C1 1.579(11) . ?
C1 C2 1.504(12) . ?
C1 C4 1.529(14) . ?
C1 C3 1.535(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
F2 C14 1.363(11) . ?
N2 C14 1.512(11) . ?
N2 C12 1.516(13) . ?
N2 C13 1.531(12) . ?
N2 C8 1.573(9) . ?
C8 C10 1.515(12) . ?
C8 C9 1.522(13) . ?
C8 C11 1.537(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
F3 C20 1.306(16) . ?
N3 C21 1.491(12) . ?
N3 C19 1.505(15) . ?
N3 C20 1.512(14) . ?
N3 C15 1.554(10) . ?
C15 C18 1.500(17) . ?
C15 C16 1.515(17) . ?
C15 C17 1.521(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
F4 C28 1.377(9) . ?
N4 C26 1.502(11) . ?
N4 C28 1.504(11) . ?
N4 C27 1.517(10) . ?
N4 C22 1.593(9) . ?
C22 C25 1.501(13) . ?
C22 C23 1.508(11) . ?
C22 C24 1.535(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
Br1 Zn1 2.4127(13) . ?
Br2 Zn1 2.4162(11) . ?
Br3 Zn1 2.4146(13) . ?
Br4 Zn1 2.4346(13) . ?
Br5 Zn2 2.4312(12) . ?
Br6 Zn2 2.4034(15) . ?
Br7 Zn2 2.4219(12) . ?
Br8 Zn2 2.4014(12) . ?

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
C7 N1 C6 103.4(7) . . ?
C7 N1 C5 107.9(7) . . ?
C6 N1 C5 107.1(6) . . ?
C7 N1 C1 112.5(6) . . ?
C6 N1 C1 111.4(6) . . ?
C5 N1 C1 113.8(7) . . ?
C2 C1 C4 109.4(8) . . ?
C2 C1 C3 107.9(7) . . ?
C4 C1 C3 109.8(8) . . ?
C2 C1 N1 110.6(7) . . ?
C4 C1 N1 109.5(6) . . ?
C3 C1 N1 109.6(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 C7 N1 108.3(7) . . ?
F1 C7 H7A 110.0 . . ?
N1 C7 H7A 110.0 . . ?
F1 C7 H7B 110.0 . . ?
N1 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C14 N2 C12 107.2(7) . . ?
C14 N2 C13 103.6(7) . . ?
C12 N2 C13 107.5(8) . . ?
C14 N2 C8 113.9(6) . . ?
C12 N2 C8 111.8(7) . . ?
C13 N2 C8 112.3(6) . . ?
C10 C8 C9 108.8(8) . . ?
C10 C8 C11 111.0(8) . . ?
C9 C8 C11 108.9(7) . . ?
C10 C8 N2 110.3(6) . . ?
C9 C8 N2 108.7(7) . . ?
C11 C8 N2 109.1(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F2 C14 N2 107.3(8) . . ?
F2 C14 H14A 110.3 . . ?
N2 C14 H14A 110.3 . . ?
F2 C14 H14B 110.3 . . ?
N2 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
C21 N3 C19 108.1(7) . . ?
C21 N3 C20 110.2(8) . . ?
C19 N3 C20 99.4(9) . . ?
C21 N3 C15 114.2(7) . . ?
C19 N3 C15 111.2(8) . . ?
C20 N3 C15 112.5(7) . . ?
C18 C15 C16 111.5(11) . . ?
C18 C15 C17 108.7(10) . . ?
C16 C15 C17 107.2(8) . . ?
C18 C15 N3 107.6(8) . . ?
C16 C15 N3 111.3(9) . . ?
C17 C15 N3 110.4(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F3 C20 N3 108.8(11) . . ?
F3 C20 H20A 109.9 . . ?
N3 C20 H20A 109.9 . . ?
F3 C20 H20B 109.9 . . ?
N3 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 N4 C28 110.5(6) . . ?
C26 N4 C27 108.3(7) . . ?
C28 N4 C27 107.2(7) . . ?
C26 N4 C22 111.5(6) . . ?
C28 N4 C22 108.1(6) . . ?
C27 N4 C22 111.1(6) . . ?
C25 C22 C23 111.6(7) . . ?
C25 C22 C24 109.4(8) . . ?
C23 C22 C24 108.6(7) . . ?
C25 C22 N4 110.1(6) . . ?
C23 C22 N4 109.7(6) . . ?
C24 C22 N4 107.4(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F4 C28 N4 107.1(7) . . ?
F4 C28 H28A 110.3 . . ?
N4 C28 H28A 110.3 . . ?
F4 C28 H28B 110.3 . . ?
N4 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
Br1 Zn1 Br3 112.63(5) . . ?
Br1 Zn1 Br2 108.06(4) . . ?
Br3 Zn1 Br2 105.80(5) . . ?
Br1 Zn1 Br4 109.33(5) . . ?
Br3 Zn1 Br4 107.39(4) . . ?
Br2 Zn1 Br4 113.69(5) . . ?
Br8 Zn2 Br6 115.65(5) . . ?
Br8 Zn2 Br7 109.00(5) . . ?
Br6 Zn2 Br7 107.88(5) . . ?
Br8 Zn2 Br5 105.48(4) . . ?
Br6 Zn2 Br5 109.57(5) . . ?
Br7 Zn2 Br5 109.13(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
C7 N1 C1 C2 67.8(9) . . . . ?
C6 N1 C1 C2 -47.8(9) . . . . ?
C5 N1 C1 C2 -169.1(8) . . . . ?
C7 N1 C1 C4 -171.5(7) . . . . ?
C6 N1 C1 C4 72.9(9) . . . . ?
C5 N1 C1 C4 -48.4(9) . . . . ?
C7 N1 C1 C3 -51.1(9) . . . . ?
C6 N1 C1 C3 -166.7(7) . . . . ?
C5 N1 C1 C3 72.1(9) . . . . ?
C6 N1 C7 F1 -163.5(6) . . . . ?
C5 N1 C7 F1 -50.2(8) . . . . ?
C1 N1 C7 F1 76.2(7) . . . . ?
C14 N2 C8 C10 -50.5(10) . . . . ?
C12 N2 C8 C10 71.3(10) . . . . ?
C13 N2 C8 C10 -167.9(8) . . . . ?
C14 N2 C8 C9 68.7(9) . . . . ?
C12 N2 C8 C9 -169.5(8) . . . . ?
C13 N2 C8 C9 -48.7(10) . . . . ?
C14 N2 C8 C11 -172.6(8) . . . . ?
C12 N2 C8 C11 -50.9(10) . . . . ?
C13 N2 C8 C11 70.0(10) . . . . ?
C12 N2 C14 F2 -46.1(8) . . . . ?
C13 N2 C14 F2 -159.6(7) . . . . ?
C8 N2 C14 F2 78.1(8) . . . . ?
C21 N3 C15 C18 49.0(13) . . . . ?
C19 N3 C15 C18 -73.7(11) . . . . ?
C20 N3 C15 C18 175.7(10) . . . . ?
C21 N3 C15 C16 -73.5(11) . . . . ?
C19 N3 C15 C16 163.8(9) . . . . ?
C20 N3 C15 C16 53.2(11) . . . . ?
C21 N3 C15 C17 167.5(9) . . . . ?
C19 N3 C15 C17 44.8(11) . . . . ?
C20 N3 C15 C17 -65.8(11) . . . . ?
C21 N3 C20 F3 41.7(11) . . . . ?
C19 N3 C20 F3 155.1(9) . . . . ?
C15 N3 C20 F3 -87.1(10) . . . . ?
C26 N4 C22 C25 169.5(7) . . . . ?
C28 N4 C22 C25 47.8(9) . . . . ?
C27 N4 C22 C25 -69.6(9) . . . . ?
C26 N4 C22 C23 46.3(9) . . . . ?
C28 N4 C22 C23 -75.4(9) . . . . ?
C27 N4 C22 C23 167.3(8) . . . . ?
C26 N4 C22 C24 -71.5(8) . . . . ?
C28 N4 C22 C24 166.8(7) . . . . ?
C27 N4 C22 C24 49.4(9) . . . . ?
C26 N4 C28 F4 52.1(8) . . . . ?
C27 N4 C28 F4 -65.7(8) . . . . ?
C22 N4 C28 F4 174.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28B Br3 0.97 3.01 3.733(9) 132.7 2_646
C28 H28B Br1 0.97 3.00 3.784(9) 138.4 2_646
C28 H28A Br4 0.97 3.10 4.050(9) 165.3 .
C27 H27C Br8 0.96 3.07 3.642(10) 119.7 2_656
C27 H27A Br7 0.96 3.12 3.939(9) 144.2 1_455
C26 H26C Br7 0.96 2.93 3.852(7) 162.6 1_455
C26 H26B Br3 0.96 3.01 3.862(9) 148.1 2_646
C24 H24C Br5 0.96 2.87 3.797(8) 162.7 4_576
C24 H24B Br8 0.96 3.10 4.049(9) 171.7 2_656
C21 H21A Br7 0.96 3.02 3.971(12) 171.7 2_756
C20 H20A Br5 0.97 2.76 3.668(12) 156.0 .
C19 H19C Br4 0.96 3.08 3.790(10) 132.0 1_655
C19 H19B Br6 0.96 3.05 3.909(12) 149.6 .
C19 H19A Br2 0.96 2.85 3.740(14) 154.3 1_655
C17 H17A Br5 0.96 2.98 3.915(11) 165.5 .
C16 H16A Br7 0.96 3.01 3.967(12) 171.9 2_756
C14 H14B Br7 0.97 2.98 3.809(9) 144.3 .
C14 H14A Br3 0.97 3.01 3.857(8) 146.9 .
C13 H13C Br3 0.96 3.03 3.886(9) 149.9 .
C13 H13B Br6 0.96 2.99 3.894(9) 156.5 2_756
C13 H13A F3 0.96 2.60 3.511(17) 158.5 .
C12 H12A Br4 0.96 3.09 3.758(9) 127.8 .
C12 H12A Br3 0.96 3.10 3.896(10) 141.4 .
C11 H11C Br6 0.96 3.13 4.088(10) 173.4 2_756
C10 H10B Br1 0.96 3.12 3.964(9) 147.4 2_646
C9 H9B Br8 0.96 2.96 3.689(10) 133.4 2_756
C9 H9A Br2 0.96 3.03 3.951(9) 162.3 4_676
C7 H7B Br8 0.97 2.93 3.823(8) 153.8 .
C7 H7A Br5 0.97 3.00 3.956(9) 167.1 3_666
C6 H6C Br5 0.96 3.02 3.954(10) 165.7 3_666
C5 H5B Br1 0.96 2.99 3.867(10) 152.4 4_575
C2 H2B Br2 0.96 3.09 3.902(10) 143.2 3_666
C2 H2B Br2 0.96 3.09 3.902(10) 143.2 3_666
C5 H5B Br1 0.96 2.99 3.867(10) 152.4 4_575
C6 H6C Br5 0.96 3.02 3.954(10) 165.7 3_666
C7 H7A Br5 0.97 3.00 3.956(9) 167.1 3_666
C7 H7B Br8 0.97 2.93 3.823(8) 153.8 .
C9 H9A Br2 0.96 3.03 3.951(9) 162.3 4_676
C9 H9B Br8 0.96 2.96 3.689(10) 133.4 2_756
C10 H10B Br1 0.96 3.12 3.964(9) 147.4 2_646
C11 H11C Br6 0.96 3.13 4.088(10) 173.4 2_756
C12 H12A Br3 0.96 3.10 3.896(10) 141.4 .
C12 H12A Br4 0.96 3.09 3.758(9) 127.8 .
C13 H13A F3 0.96 2.60 3.511(17) 158.5 .
C13 H13B Br6 0.96 2.99 3.894(9) 156.5 2_756
C13 H13C Br3 0.96 3.03 3.886(9) 149.9 .
C14 H14A Br3 0.97 3.01 3.857(8) 146.9 .
C14 H14B Br7 0.97 2.98 3.809(9) 144.3 .
C16 H16A Br7 0.96 3.01 3.967(12) 171.9 2_756
C17 H17A Br5 0.96 2.98 3.915(11) 165.5 .
C19 H19A Br2 0.96 2.85 3.740(14) 154.3 1_655
C19 H19B Br6 0.96 3.05 3.909(12) 149.6 .
C19 H19C Br4 0.96 3.08 3.790(10) 132.0 1_655
C20 H20A Br5 0.97 2.76 3.668(12) 156.0 .
C21 H21A Br7 0.96 3.02 3.971(12) 171.7 2_756
C24 H24B Br8 0.96 3.10 4.049(9) 171.7 2_656
C24 H24C Br5 0.96 2.87 3.797(8) 162.7 4_576
C26 H26B Br3 0.96 3.01 3.862(9) 148.1 2_646
C26 H26C Br7 0.96 2.93 3.852(7) 162.6 1_455
C27 H27A Br7 0.96 3.12 3.939(9) 144.2 1_455
C27 H27C Br8 0.96 3.07 3.642(10) 119.7 2_656
C28 H28A Br4 0.97 3.10 4.050(9) 165.3 .
C28 H28B Br1 0.97 3.00 3.784(9) 138.4 2_646
C28 H28B Br3 0.97 3.01 3.733(9) 132.7 2_646

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.200
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2122577'
loop_
_audit_author_name
_audit_author_address
'Xin Meng'
;Southeast University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C7 H17 F N), Br4 Cd'
_chemical_formula_sum            'C14 H34 Br4 Cd F2 N2'
_chemical_formula_weight         700.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.5761(15)
_cell_length_b                   15.1486(7)
_cell_length_c                   18.9359(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.579(6)
_cell_angle_gamma                90.00
_cell_volume                     7211.9(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    219.99(10)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.0280
_cell_measurement_theta_max      24.8130

_exptl_crystal_description       ribbon
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_exptl_absorpt_coefficient_mu    7.572
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      219.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60486
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12695
_reflns_number_gt                7339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0874P)²+289.3705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12695
_refine_ls_number_parameters     652
_refine_ls_number_restraints     861
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.1314
_refine_ls_wR_factor_ref         0.3404
_refine_ls_wR_factor_gt          0.3240
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.6996(6) 0.8234(7) 0.7146(8) 0.115(3) Uani 1 1 d DU . .
N5 N 0.7152(4) 0.7026(7) 0.7960(5) 0.058(3) Uani 1 1 d DU . .
C10 C 0.7188(4) 0.6020(8) 0.7976(6) 0.065(3) Uani 1 1 d DU . .
C11 C 0.7373(9) 0.5730(14) 0.8755(7) 0.078(3) Uani 1 1 d DU . .
H11A H 0.7726 0.5948 0.8927 0.117 Uiso 1 1 calc R . .
H11B H 0.7374 0.5097 0.8781 0.117 Uiso 1 1 calc R . .
H11C H 0.7136 0.5963 0.9047 0.117 Uiso 1 1 calc R . .
C12 C 0.6634(5) 0.5616(12) 0.7728(10) 0.066(3) Uani 1 1 d DU . .
H12A H 0.6659 0.4984 0.7746 0.099 Uiso 1 1 calc R . .
H12B H 0.6496 0.5800 0.7245 0.099 Uiso 1 1 calc R . .
H12C H 0.6400 0.5812 0.8039 0.099 Uiso 1 1 calc R . .
C13 C 0.7550(6) 0.5681(8) 0.7487(9) 0.072(3) Uani 1 1 d DU . .
H13A H 0.7550 0.5047 0.7492 0.107 Uiso 1 1 calc R . .
H13B H 0.7905 0.5894 0.7653 0.107 Uiso 1 1 calc R . .
H13C H 0.7424 0.5887 0.7006 0.107 Uiso 1 1 calc RD . .
C14 C 0.7625(6) 0.7522(12) 0.8383(10) 0.072(3) Uani 1 1 d DU . .
H14A H 0.7594 0.8139 0.8266 0.108 Uiso 1 1 calc R . .
H14B H 0.7948 0.7295 0.8262 0.108 Uiso 1 1 calc R . .
H14C H 0.7633 0.7445 0.8888 0.108 Uiso 1 1 calc R . .
C15 C 0.6674(6) 0.7341(14) 0.8245(10) 0.077(3) Uani 1 1 d DU . .
H15A H 0.6360 0.7258 0.7887 0.115 Uiso 1 1 calc R . .
H15B H 0.6715 0.7956 0.8364 0.115 Uiso 1 1 calc R . .
H15C H 0.6643 0.7010 0.8668 0.115 Uiso 1 1 calc R . .
C16 C 0.7112(8) 0.7318(8) 0.7200(7) 0.075(4) Uani 1 1 d DU . .
H16A H 0.7445 0.7203 0.7041 0.090 Uiso 1 1 calc RD . .
H16B H 0.6833 0.6989 0.6893 0.090 Uiso 1 1 calc R . .
F3 F 0.9055(6) 0.3303(13) 0.7178(8) 0.144(4) Uani 1 1 d DU . .
N3 N 0.9199(4) 0.3278(8) 0.8441(6) 0.097(3) Uani 1 1 d DU . .
C20 C 0.8753(5) 0.3902(13) 0.8490(11) 0.096(3) Uani 1 1 d DU . .
H20A H 0.8891 0.4491 0.8566 0.143 Uiso 1 1 calc RD . .
H20B H 0.8586 0.3734 0.8884 0.143 Uiso 1 1 calc R . .
H20C H 0.8497 0.3882 0.8051 0.143 Uiso 1 1 calc R . .
C21 C 0.8938(9) 0.2383(11) 0.8355(13) 0.095(3) Uani 1 1 d DU . .
H21A H 0.8669 0.2351 0.8647 0.143 Uiso 1 1 calc R . .
H21B H 0.9200 0.1934 0.8501 0.143 Uiso 1 1 calc R . .
H21C H 0.8778 0.2294 0.7860 0.143 Uiso 1 1 calc R . .
C22 C 0.9457(7) 0.3413(14) 0.7800(6) 0.106(4) Uani 1 1 d DU . .
H22A H 0.9609 0.4001 0.7808 0.128 Uiso 1 1 calc R . .
H22B H 0.9740 0.2986 0.7801 0.128 Uiso 1 1 calc RD . .
C23 C 0.9631(5) 0.3299(9) 0.9100(7) 0.100(3) Uani 1 1 d DU . .
C30 C 0.9875(8) 0.4223(11) 0.9204(14) 0.110(3) Uani 1 1 d DU . .
H30A H 1.0060 0.4351 0.8818 0.165 Uiso 1 1 calc R . .
H30B H 1.0121 0.4247 0.9653 0.165 Uiso 1 1 calc R . .
H30C H 0.9599 0.4651 0.9206 0.165 Uiso 1 1 calc RD . .
C47 C 0.9401(9) 0.317(2) 0.9780(10) 0.121(3) Uani 1 1 d DU . .
H47A H 0.9210 0.3692 0.9870 0.182 Uiso 1 1 calc R . .
H47B H 0.9685 0.3066 1.0179 0.182 Uiso 1 1 calc R . .
H47C H 0.9164 0.2675 0.9720 0.182 Uiso 1 1 calc R . .
C48 C 1.0109(7) 0.2716(14) 0.9027(11) 0.119(3) Uani 1 1 d DU . .
H48A H 0.9998 0.2263 0.8677 0.179 Uiso 1 1 calc RD . .
H48B H 1.0249 0.2449 0.9483 0.179 Uiso 1 1 calc R . .
H48C H 1.0380 0.3071 0.8877 0.179 Uiso 1 1 calc R . .
F5 F 0.7683(6) 0.4391(12) 0.5644(8) 0.154(4) Uani 1 1 d DU . .
N2 N 0.8496(4) 0.4863(7) 0.5510(6) 0.083(3) Uani 1 1 d DU . .
C37 C 0.8663(7) 0.4974(11) 0.4281(6) 0.101(3) Uani 1 1 d DU . .
H37A H 0.8702 0.4345 0.4322 0.152 Uiso 1 1 calc RD . .
H37B H 0.8905 0.5202 0.3994 0.152 Uiso 1 1 calc R . .
H37C H 0.8304 0.5114 0.4057 0.152 Uiso 1 1 calc RD . .
C38 C 0.8599(9) 0.6349(9) 0.5000(14) 0.097(3) Uani 1 1 d DU . .
H38A H 0.8445 0.6505 0.4516 0.146 Uiso 1 1 calc R . .
H38B H 0.8899 0.6725 0.5168 0.146 Uiso 1 1 calc R . .
H38C H 0.8340 0.6421 0.5303 0.146 Uiso 1 1 calc R . .
C39 C 0.9381(5) 0.5463(16) 0.5337(10) 0.092(3) Uani 1 1 d DU . .
H39A H 0.9427 0.5733 0.5803 0.138 Uiso 1 1 calc RD . .
H39B H 0.9550 0.5819 0.5024 0.138 Uiso 1 1 calc R . .
H39C H 0.9538 0.4885 0.5378 0.138 Uiso 1 1 calc R . .
C40 C 0.8545(9) 0.5273(15) 0.6241(8) 0.100(3) Uani 1 1 d DU . .
H40A H 0.8348 0.5816 0.6203 0.149 Uiso 1 1 calc R . .
H40B H 0.8913 0.5390 0.6431 0.149 Uiso 1 1 calc RD . .
H40C H 0.8405 0.4876 0.6555 0.149 Uiso 1 1 calc R . .
C41 C 0.8694(8) 0.3937(9) 0.5622(10) 0.082(3) Uani 1 1 d DU . .
H41A H 0.8522 0.3652 0.5971 0.124 Uiso 1 1 calc R . .
H41B H 0.9071 0.3942 0.5790 0.124 Uiso 1 1 calc R . .
H41C H 0.8614 0.3620 0.5176 0.124 Uiso 1 1 calc RD . .
C42 C 0.7930(5) 0.4803(15) 0.5123(9) 0.100(4) Uani 1 1 d DU . .
H42A H 0.7781 0.5383 0.4997 0.119 Uiso 1 1 calc R . .
H42B H 0.7900 0.4446 0.4692 0.119 Uiso 1 1 calc RD . .
C43 C 0.8783(5) 0.5386(9) 0.5024(7) 0.085(3) Uani 1 1 d DU . .
F6 F 0.4504(5) -0.0177(9) 0.7993(6) 0.097(3) Uani 1 1 d DU . .
N4 N 0.5118(4) 0.0223(6) 0.7274(5) 0.051(2) Uani 1 1 d DU . .
C24 C 0.5418(4) -0.0161(7) 0.6723(6) 0.051(3) Uani 1 1 d DU . .
C26 C 0.4797(6) 0.1026(9) 0.7025(9) 0.057(3) Uani 1 1 d DU . .
H26A H 0.4512 0.1082 0.7289 0.085 Uiso 1 1 calc R . .
H26B H 0.4652 0.0972 0.6522 0.085 Uiso 1 1 calc R . .
H26C H 0.5020 0.1539 0.7104 0.085 Uiso 1 1 calc R . .
C27 C 0.5040(6) -0.0619(11) 0.6107(8) 0.059(3) Uani 1 1 d DU . .
H27A H 0.4735 -0.0251 0.5953 0.089 Uiso 1 1 calc R . .
H27B H 0.4928 -0.1175 0.6272 0.089 Uiso 1 1 calc R . .
H27C H 0.5221 -0.0717 0.5713 0.089 Uiso 1 1 calc R . .
C28 C 0.5836(6) -0.0831(10) 0.7078(10) 0.062(3) Uani 1 1 d DU . .
H28A H 0.5729 -0.1071 0.7498 0.093 Uiso 1 1 calc R . .
H28B H 0.6173 -0.0541 0.7211 0.093 Uiso 1 1 calc R . .
H28C H 0.5866 -0.1299 0.6745 0.093 Uiso 1 1 calc R . .
C29 C 0.5718(7) 0.0585(10) 0.6407(10) 0.066(3) Uani 1 1 d DU . .
H29A H 0.5907 0.0940 0.6790 0.099 Uiso 1 1 calc R . .
H29B H 0.5467 0.0946 0.6093 0.099 Uiso 1 1 calc R . .
H29C H 0.5966 0.0331 0.6140 0.099 Uiso 1 1 calc R . .
C44 C 0.4735(6) -0.0472(10) 0.7426(8) 0.074(3) Uani 1 1 d DU . .
H44A H 0.4463 -0.0571 0.7004 0.088 Uiso 1 1 calc R . .
H44B H 0.4920 -0.1024 0.7554 0.088 Uiso 1 1 calc R . .
C50 C 0.5498(6) 0.0447(12) 0.7965(7) 0.057(3) Uani 1 1 d DU . .
H50A H 0.5309 0.0765 0.8279 0.085 Uiso 1 1 calc R . .
H50B H 0.5782 0.0806 0.7857 0.085 Uiso 1 1 calc R . .
H50C H 0.5641 -0.0087 0.8196 0.085 Uiso 1 1 calc R . .
F7 F 0.5633(7) 0.1884(8) 0.5021(9) 0.132(4) Uani 1 1 d DU . .
N1 N 0.6108(4) 0.3127(6) 0.5448(5) 0.048(2) Uani 1 1 d DU . .
C3 C 0.6590(5) 0.2609(11) 0.5366(10) 0.059(3) Uani 1 1 d DU . .
H3A H 0.6560 0.2020 0.5541 0.089 Uiso 1 1 calc R . .
H3B H 0.6901 0.2886 0.5638 0.089 Uiso 1 1 calc R . .
H3C H 0.6620 0.2589 0.4869 0.089 Uiso 1 1 calc R . .
C4 C 0.5994(7) 0.2986(12) 0.6185(7) 0.054(3) Uani 1 1 d DU . .
H4A H 0.5690 0.3331 0.6245 0.080 Uiso 1 1 calc R . .
H4B H 0.6296 0.3164 0.6535 0.080 Uiso 1 1 calc R . .
H4C H 0.5922 0.2372 0.6250 0.080 Uiso 1 1 calc R . .
C5 C 0.5630(6) 0.2795(7) 0.4931(9) 0.073(3) Uani 1 1 d DU . .
H5A H 0.5306 0.3049 0.5041 0.087 Uiso 1 1 calc RD . .
H5B H 0.5656 0.2947 0.4441 0.087 Uiso 1 1 calc R . .
C6 C 0.6142(4) 0.4109(7) 0.5264(6) 0.050(3) Uani 1 1 d DU . .
C7 C 0.6390(6) 0.4242(12) 0.4610(7) 0.057(3) Uani 1 1 d DU . .
H7A H 0.6364 0.4852 0.4473 0.086 Uiso 1 1 calc R . .
H7B H 0.6207 0.3887 0.4223 0.086 Uiso 1 1 calc R . .
H7C H 0.6757 0.4070 0.4718 0.086 Uiso 1 1 calc R . .
C8 C 0.6483(7) 0.4556(11) 0.5893(8) 0.061(3) Uani 1 1 d DU . .
H8A H 0.6790 0.4198 0.6064 0.091 Uiso 1 1 calc R . .
H8B H 0.6282 0.4632 0.6270 0.091 Uiso 1 1 calc R . .
H8C H 0.6594 0.5122 0.5747 0.091 Uiso 1 1 calc R . .
C9 C 0.5602(5) 0.4550(9) 0.5142(10) 0.058(3) Uani 1 1 d DU . .
H9A H 0.5440 0.4466 0.5557 0.086 Uiso 1 1 calc R . .
H9B H 0.5379 0.4294 0.4729 0.086 Uiso 1 1 calc RD . .
H9C H 0.5642 0.5170 0.5063 0.086 Uiso 1 1 calc R . .
F8 F 0.6941(5) 0.0642(12) 0.6085(10) 0.144(4) Uani 1 1 d DU . .
N6 N 0.7838(4) 0.0075(8) 0.6125(6) 0.081(3) Uani 1 1 d DU . .
C32 C 0.8406(5) 0.0349(8) 0.6456(6) 0.076(3) Uani 1 1 d DU . .
C33 C 0.8479(6) 0.0242(15) 0.7270(7) 0.080(3) Uani 1 1 d DU . .
H33A H 0.8288 0.0700 0.7464 0.121 Uiso 1 1 calc R . .
H33B H 0.8850 0.0281 0.7477 0.121 Uiso 1 1 calc R . .
H33C H 0.8345 -0.0323 0.7381 0.121 Uiso 1 1 calc RD . .
C34 C 0.8799(7) -0.0247(13) 0.6153(11) 0.081(3) Uani 1 1 d DU . .
H34A H 0.8750 -0.0849 0.6286 0.122 Uiso 1 1 calc R . .
H34B H 0.9157 -0.0066 0.6344 0.122 Uiso 1 1 calc R . .
H34C H 0.8736 -0.0199 0.5638 0.122 Uiso 1 1 calc R . .
C35 C 0.8506(8) 0.1322(9) 0.6300(11) 0.076(3) Uani 1 1 d DU . .
H35A H 0.8877 0.1409 0.6295 0.114 Uiso 1 1 calc R . .
H35B H 0.8402 0.1684 0.6666 0.114 Uiso 1 1 calc R . .
H35C H 0.8301 0.1481 0.5841 0.114 Uiso 1 1 calc R . .
C45 C 0.7494(5) 0.0810(11) 0.6306(10) 0.115(4) Uani 1 1 d DU . .
H45A H 0.7570 0.0905 0.6821 0.138 Uiso 1 1 calc R . .
H45B H 0.7585 0.1347 0.6077 0.138 Uiso 1 1 calc RD . .
C46 C 0.7708(11) 0.0256(14) 0.5334(7) 0.106(4) Uani 1 1 d DU . .
H46A H 0.7985 0.0610 0.5197 0.159 Uiso 1 1 calc R . .
H46B H 0.7376 0.0566 0.5223 0.159 Uiso 1 1 calc RD . .
H46C H 0.7681 -0.0292 0.5075 0.159 Uiso 1 1 calc R . .
C49 C 0.7613(7) -0.0691(12) 0.6471(12) 0.111(3) Uani 1 1 d DU . .
H49A H 0.7269 -0.0838 0.6200 0.167 Uiso 1 1 calc R . .
H49B H 0.7581 -0.0535 0.6952 0.167 Uiso 1 1 calc RD . .
H49C H 0.7846 -0.1190 0.6482 0.167 Uiso 1 1 calc R . .
Cd1 Cd 0.38686(4) 0.24520(8) 0.99039(6) 0.0431(3) Uani 1 1 d U . .
Br1 Br 0.43116(6) 0.19380(11) 0.88459(9) 0.0479(4) Uani 1 1 d U . .
Br2 Br 0.44600(7) 0.18333(13) 1.10620(10) 0.0571(5) Uani 1 1 d U . .
Br3 Br 0.38030(7) 0.41421(11) 1.00849(10) 0.0538(5) Uani 1 1 d U . .
Br4 Br 0.28947(7) 0.19100(14) 0.97208(11) 0.0640(6) Uani 1 1 d U . .
Cd3 Cd 0.93481(5) 0.70529(9) 0.81336(8) 0.0552(4) Uani 1 1 d U . .
Br5 Br 0.85993(7) 0.74361(13) 0.70606(11) 0.0643(6) Uani 1 1 d U . .
Br6 Br 0.89464(8) 0.63350(15) 0.91603(11) 0.0671(6) Uani 1 1 d U . .
Br7 Br 0.98269(10) 0.84892(18) 0.86067(15) 0.1042(8) Uani 1 1 d U . .
Br8 Br 0.99481(8) 0.59669(15) 0.75896(13) 0.0786(7) Uani 1 1 d U . .
Cd2 Cd 0.71444(5) 0.22448(9) 0.82154(7) 0.0512(4) Uani 1 1 d U . .
Br9 Br 0.77445(9) 0.26360(18) 0.94344(11) 0.0814(7) Uani 1 1 d U . .
Br10 Br 0.75389(7) 0.29845(14) 0.71933(10) 0.0614(5) Uani 1 1 d U . .
Br11 Br 0.71451(9) 0.05369(14) 0.81498(12) 0.0724(6) Uani 1 1 d U . .
Br12 Br 0.61764(8) 0.27812(15) 0.81531(12) 0.0729(6) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C16 1.419(13) . ?
N5 C16 1.491(14) . ?
N5 C15 1.502(15) . ?
N5 C14 1.523(14) . ?
N5 C10 1.526(13) . ?
C10 C11 1.528(14) . ?
C10 C13 1.515(15) . ?
C10 C12 1.535(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
F3 C22 1.425(15) . ?
N3 C20 1.496(15) . ?
N3 C22 1.499(15) . ?
N3 C23 1.508(13) . ?
N3 C21 1.506(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C47 1.522(16) . ?
C23 C30 1.531(15) . ?
C23 C48 1.536(16) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
F5 C42 1.411(15) . ?
N2 C41 1.493(14) . ?
N2 C40 1.501(15) . ?
N2 C42 1.499(14) . ?
N2 C43 1.506(14) . ?
C37 C43 1.518(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.531(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C43 1.538(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
F6 C44 1.389(15) . ?
N4 C44 1.503(14) . ?
N4 C26 1.496(14) . ?
N4 C24 1.519(13) . ?
N4 C50 1.518(13) . ?
C24 C28 1.535(14) . ?
C24 C27 1.536(14) . ?
C24 C29 1.547(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F7 C5 1.390(13) . ?
N1 C3 1.493(14) . ?
N1 C5 1.505(13) . ?
N1 C4 1.494(13) . ?
N1 C6 1.533(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.501(14) . ?
C6 C7 1.505(14) . ?
C6 C9 1.514(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
F8 C45 1.423(14) . ?
N6 C46 1.498(14) . ?
N6 C45 1.496(15) . ?
N6 C49 1.498(16) . ?
N6 C32 1.531(13) . ?
C32 C33 1.527(14) . ?
C32 C34 1.538(15) . ?
C32 C35 1.534(15) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
Cd1 Br4 2.585(2) . ?
Cd1 Br3 2.593(2) . ?
Cd1 Br1 2.596(2) . ?
Cd1 Br2 2.600(2) . ?
Cd3 Br7 2.576(3) . ?
Cd3 Br8 2.589(3) . ?
Cd3 Br5 2.589(2) . ?
Cd3 Br6 2.598(3) . ?
Cd2 Br12 2.588(2) . ?
Cd2 Br11 2.590(3) . ?
Cd2 Br10 2.596(2) . ?
Cd2 Br9 2.595(2) . ?

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
C16 N5 C15 109.7(13) . . ?
C16 N5 C14 105.6(12) . . ?
C15 N5 C14 105.9(12) . . ?
C16 N5 C10 108.0(9) . . ?
C15 N5 C10 111.1(11) . . ?
C14 N5 C10 116.3(10) . . ?
C11 C10 C13 112.1(13) . . ?
C11 C10 N5 108.3(11) . . ?
C13 C10 N5 111.5(10) . . ?
C11 C10 C12 106.6(13) . . ?
C13 C10 C12 108.1(12) . . ?
N5 C10 C12 110.1(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F2 C16 N5 109.6(12) . . ?
F2 C16 H16A 109.7 . . ?
N5 C16 H16A 109.7 . . ?
F2 C16 H16B 109.7 . . ?
N5 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C20 N3 C22 114.7(14) . . ?
C20 N3 C23 112.7(12) . . ?
C22 N3 C23 107.6(10) . . ?
C20 N3 C21 104.4(13) . . ?
C22 N3 C21 106.7(15) . . ?
C23 N3 C21 110.6(13) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F3 C22 N3 107.1(14) . . ?
F3 C22 H22A 110.3 . . ?
N3 C22 H22A 110.3 . . ?
F3 C22 H22B 110.3 . . ?
N3 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C47 C23 N3 111.0(13) . . ?
C47 C23 C30 102.7(17) . . ?
N3 C23 C30 110.2(12) . . ?
C47 C23 C48 116.1(15) . . ?
N3 C23 C48 112.8(12) . . ?
C30 C23 C48 103.0(14) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C47 H47A 109.5 . . ?
C23 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C23 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C23 C48 H48A 109.5 . . ?
C23 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C23 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 N2 C40 106.9(13) . . ?
C41 N2 C42 106.5(14) . . ?
C40 N2 C42 112.7(14) . . ?
C41 N2 C43 113.0(12) . . ?
C40 N2 C43 112.2(12) . . ?
C42 N2 C43 105.6(10) . . ?
C43 C37 H37A 109.5 . . ?
C43 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C43 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 H38A 109.5 . . ?
C43 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C43 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C39 H39A 109.5 . . ?
C43 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C43 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F5 C42 N2 101.6(12) . . ?
F5 C42 H42A 111.4 . . ?
N2 C42 H42A 111.4 . . ?
F5 C42 H42B 111.4 . . ?
N2 C42 H42B 111.4 . . ?
H42A C42 H42B 109.3 . . ?
N2 C43 C37 108.1(11) . . ?
N2 C43 C39 111.5(12) . . ?
C37 C43 C39 114.0(13) . . ?
N2 C43 C38 109.7(13) . . ?
C37 C43 C38 110.8(14) . . ?
C39 C43 C38 102.5(15) . . ?
C44 N4 C26 106.8(11) . . ?
C44 N4 C24 107.1(9) . . ?
C26 N4 C24 114.4(10) . . ?
C44 N4 C50 109.1(11) . . ?
C26 N4 C50 108.5(11) . . ?
C24 N4 C50 110.8(10) . . ?
N4 C24 C28 110.5(10) . . ?
N4 C24 C27 111.5(10) . . ?
C28 C24 C27 109.0(11) . . ?
N4 C24 C29 109.5(10) . . ?
C28 C24 C29 107.3(11) . . ?
C27 C24 C29 108.9(12) . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F6 C44 N4 107.9(12) . . ?
F6 C44 H44A 110.1 . . ?
N4 C44 H44A 110.1 . . ?
F6 C44 H44B 110.1 . . ?
N4 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 N1 C5 110.2(11) . . ?
C3 N1 C4 109.2(11) . . ?
C5 N1 C4 106.5(11) . . ?
C3 N1 C6 113.9(10) . . ?
C5 N1 C6 104.5(8) . . ?
C4 N1 C6 112.3(10) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F7 C5 N1 105.5(12) . . ?
F7 C5 H5A 110.6 . . ?
N1 C5 H5A 110.6 . . ?
F7 C5 H5B 110.6 . . ?
N1 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C8 C6 C7 108.7(11) . . ?
C8 C6 C9 107.6(11) . . ?
C7 C6 C9 109.1(11) . . ?
C8 C6 N1 107.8(10) . . ?
C7 C6 N1 111.4(11) . . ?
C9 C6 N1 112.1(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C46 N6 C45 93.5(13) . . ?
C46 N6 C49 123.2(15) . . ?
C45 N6 C49 100.8(13) . . ?
C46 N6 C32 112.3(13) . . ?
C45 N6 C32 105.0(10) . . ?
C49 N6 C32 116.2(11) . . ?
C33 C32 N6 108.4(10) . . ?
C33 C32 C34 110.3(13) . . ?
N6 C32 C34 108.9(11) . . ?
C33 C32 C35 107.6(14) . . ?
N6 C32 C35 111.1(11) . . ?
C34 C32 C35 110.5(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F8 C45 N6 113.2(13) . . ?
F8 C45 H45A 108.9 . . ?
N6 C45 H45A 108.9 . . ?
F8 C45 H45B 108.9 . . ?
N6 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C49 H49A 109.5 . . ?
N6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Br4 Cd1 Br3 104.32(7) . . ?
Br4 Cd1 Br1 110.34(7) . . ?
Br3 Cd1 Br1 116.51(7) . . ?
Br4 Cd1 Br2 113.31(8) . . ?
Br3 Cd1 Br2 106.63(7) . . ?
Br1 Cd1 Br2 105.91(7) . . ?
Br7 Cd3 Br8 113.35(9) . . ?
Br7 Cd3 Br5 108.63(9) . . ?
Br8 Cd3 Br5 103.73(8) . . ?
Br7 Cd3 Br6 108.75(10) . . ?
Br8 Cd3 Br6 112.12(9) . . ?
Br5 Cd3 Br6 110.12(8) . . ?
Br12 Cd2 Br11 108.70(8) . . ?
Br12 Cd2 Br10 109.28(8) . . ?
Br11 Cd2 Br10 113.05(9) . . ?
Br12 Cd2 Br9 111.93(9) . . ?
Br11 Cd2 Br9 105.38(9) . . ?
Br10 Cd2 Br9 108.50(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N5 C10 C11 165.4(14) . . . . ?
C15 N5 C10 C11 -74.3(15) . . . . ?
C14 N5 C10 C11 46.9(16) . . . . ?
C16 N5 C10 C13 41.6(15) . . . . ?
C15 N5 C10 C13 161.9(12) . . . . ?
C14 N5 C10 C13 -76.9(15) . . . . ?
C16 N5 C10 C12 -78.4(15) . . . . ?
C15 N5 C10 C12 41.9(15) . . . . ?
C14 N5 C10 C12 163.1(13) . . . . ?
C15 N5 C16 F2 49.8(18) . . . . ?
C14 N5 C16 F2 -63.9(18) . . . . ?
C10 N5 C16 F2 171.0(13) . . . . ?
C20 N3 C22 F3 -60(2) . . . . ?
C23 N3 C22 F3 174.2(14) . . . . ?
C21 N3 C22 F3 55.5(19) . . . . ?
C20 N3 C23 C47 52.3(19) . . . . ?
C22 N3 C23 C47 179.7(17) . . . . ?
C21 N3 C23 C47 -64(2) . . . . ?
C20 N3 C23 C30 -60.8(18) . . . . ?
C22 N3 C23 C30 66.5(17) . . . . ?
C21 N3 C23 C30 -177.3(16) . . . . ?
C20 N3 C23 C48 -175.3(15) . . . . ?
C22 N3 C23 C48 -48.0(17) . . . . ?
C21 N3 C23 C48 68.2(18) . . . . ?
C41 N2 C42 F5 65.6(18) . . . . ?
C40 N2 C42 F5 -51(2) . . . . ?
C43 N2 C42 F5 -174.0(14) . . . . ?
C41 N2 C43 C37 65.0(15) . . . . ?
C40 N2 C43 C37 -174.2(14) . . . . ?
C42 N2 C43 C37 -51.0(16) . . . . ?
C41 N2 C43 C39 -61.2(16) . . . . ?
C40 N2 C43 C39 59.7(17) . . . . ?
C42 N2 C43 C39 -177.2(15) . . . . ?
C41 N2 C43 C38 -174.1(14) . . . . ?
C40 N2 C43 C38 -53.2(17) . . . . ?
C42 N2 C43 C38 69.9(16) . . . . ?
C44 N4 C24 C28 -75.6(13) . . . . ?
C26 N4 C24 C28 166.3(11) . . . . ?
C50 N4 C24 C28 43.3(14) . . . . ?
C44 N4 C24 C27 45.8(13) . . . . ?
C26 N4 C24 C27 -72.4(13) . . . . ?
C50 N4 C24 C27 164.7(12) . . . . ?
C44 N4 C24 C29 166.4(11) . . . . ?
C26 N4 C24 C29 48.3(13) . . . . ?
C50 N4 C24 C29 -74.7(13) . . . . ?
C26 N4 C44 F6 -64.3(15) . . . . ?
C24 N4 C44 F6 172.7(11) . . . . ?
C50 N4 C44 F6 52.7(15) . . . . ?
C3 N1 C5 F7 49.5(18) . . . . ?
C4 N1 C5 F7 -68.8(16) . . . . ?
C6 N1 C5 F7 172.2(13) . . . . ?
C3 N1 C6 C8 -78.4(14) . . . . ?
C5 N1 C6 C8 161.4(12) . . . . ?
C4 N1 C6 C8 46.4(14) . . . . ?
C3 N1 C6 C7 40.9(14) . . . . ?
C5 N1 C6 C7 -79.4(13) . . . . ?
C4 N1 C6 C7 165.6(11) . . . . ?
C3 N1 C6 C9 163.4(12) . . . . ?
C5 N1 C6 C9 43.1(14) . . . . ?
C4 N1 C6 C9 -71.9(13) . . . . ?
C46 N6 C32 C33 173.4(14) . . . . ?
C45 N6 C32 C33 73.2(15) . . . . ?
C49 N6 C32 C33 -37.2(18) . . . . ?
C46 N6 C32 C34 -66.5(16) . . . . ?
C45 N6 C32 C34 -166.8(13) . . . . ?
C49 N6 C32 C34 82.9(17) . . . . ?
C46 N6 C32 C35 55.3(17) . . . . ?
C45 N6 C32 C35 -44.9(16) . . . . ?
C49 N6 C32 C35 -155.3(15) . . . . ?
C46 N6 C45 F8 70.2(19) . . . . ?
C49 N6 C45 F8 -54.5(19) . . . . ?
C32 N6 C45 F8 -175.6(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C49 H49C Br5 0.96 2.91 3.82(2) 159.5 1_545
C46 H46B F8 0.96 2.14 2.69(3) 115.0 .
C45 H45A Br11 0.97 2.97 3.78(2) 142.0 .
C35 H35C Br9 0.96 3.08 4.029(19) 168.4 4_565
C34 H34A Br5 0.96 3.04 3.98(2) 166.3 1_545
C8 H8A F5 0.96 2.57 3.20(2) 123.4 .
C5 H5A Br1 0.97 3.08 3.636(14) 117.9 4_565
C4 H4B Br10 0.96 3.21 4.061(16) 149.3 .
C3 H3B Br10 0.96 3.10 3.885(17) 140.3 .
C3 H3A F8 0.96 2.45 3.33(2) 152.4 .
C50 H50C Br2 0.96 3.03 3.907(18) 152.9 3_657
C50 H50B Br12 0.96 3.17 3.926(17) 136.5 .
C44 H44B Br2 0.97 3.06 3.811(17) 135.3 3_657
C44 H44A Br12 0.97 2.97 3.563(14) 120.7 2_646
C29 H29C Br3 0.96 3.08 3.940(19) 150.1 2_646
C29 H29C F8 0.96 2.56 3.30(2) 133.7 .
C29 H29B F7 0.96 2.58 3.26(2) 127.8 .
C28 H28C Br1 0.96 2.90 3.792(17) 155.1 2_646
C28 H28A Br2 0.96 3.08 4.033(19) 172.6 3_657
C27 H27A Br3 0.96 3.12 4.063(16) 166.3 4_565
C42 H42A Br4 0.97 2.99 3.87(2) 150.5 2_656
C41 H41C Br9 0.96 3.07 3.823(18) 137.0 4_565
C41 H41B Br7 0.96 2.92 3.86(2) 165.3 2_746
C41 H41A F3 0.96 2.49 3.08(2) 119.0 .
C40 H40A Br5 0.96 2.95 3.62(2) 127.9 .
C39 H39C Br7 0.96 3.11 3.95(2) 146.5 2_746
C39 H39B Br7 0.96 3.08 3.991(19) 158.3 4_575
C48 H48A Br8 0.96 3.12 4.03(2) 158.5 2_746
C30 H30C Br6 0.96 3.04 3.98(2) 165.2 .
C30 H30B Br6 0.96 3.09 4.00(2) 157.6 3_767
C21 H21C F3 0.96 2.20 2.69(3) 110.4 .
C21 H21A Br9 0.96 3.05 3.99(2) 167.6 .
C20 H20C Br10 0.96 3.00 3.848(17) 147.3 .
C20 H20B Br9 0.96 3.05 3.90(2) 148.6 .
C20 H20A Br6 0.96 3.01 3.900(19) 155.5 .
C16 H16B Br1 0.97 3.01 3.86(2) 146.9 2_656
C16 H16A Br5 0.97 2.97 3.87(2) 154.6 .
C14 H14B Br6 0.96 3.15 3.872(17) 133.1 .
C14 H14B Br5 0.96 3.06 3.85(2) 139.5 .
C11 H11C Br3 0.96 3.15 4.04(2) 154.7 3_667

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.691
_refine_diff_density_min         -2.321
_refine_diff_density_rms         0.356
####################################################################### 
# 
# 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_pna21
_database_code_depnum_ccdc_archive 'CCDC 2122627'
loop_
_audit_author_name
_audit_author_address
'Xin Meng'
;Southeast University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H32 Br4 F2 N2 Zn'
_chemical_formula_weight         651.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   13.9404(10)
_cell_length_b                   9.9595(6)
_cell_length_c                   17.3700(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2411.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3041
_cell_measurement_theta_min      2.3400
_cell_measurement_theta_max      20.5740

_exptl_crystal_description       ribbon
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16342
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2236
_reflns_number_gt                1120
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2236
_refine_ls_number_parameters     134
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.2946
_refine_ls_wR_factor_gt          0.2768
_refine_ls_goodness_of_fit_ref   1.715
_refine_ls_restrained_S_all      1.761
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.005

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
F1 F 1.0883(9) 0.1695(10) 0.0996(4) 0.427(3) Uani 0.5 1 d D U P . .
C10 C 0.9471(4) 0.2500 0.1684(4) 0.4226(16) Uani 1 2 d DS TU P . .
C11 C 0.9320(8) 0.1123(7) 0.1158(5) 0.418(2) Uani 1 1 d D U . . .
H11A H 0.9843 0.1036 0.0802 0.626 Uiso 1 1 calc R U . . .
H11B H 0.8727 0.1185 0.0879 0.626 Uiso 1 1 calc R U . . .
H11C H 0.9304 0.0353 0.1490 0.626 Uiso 1 1 calc R U . . .
C12 C 0.8623(7) 0.2500 0.2201(7) 0.420(3) Uani 1 2 d DS TU P . .
H12A H 0.8047 0.2500 0.1898 0.630 Uiso 1 2 calc R U P . .
H12B H 0.8637 0.1713 0.2520 0.630 Uiso 0.5 1 calc R U P . .
H12C H 0.8637 0.3287 0.2520 0.630 Uiso 0.5 1 calc R U P . .
C16 C 1.0535(4) 0.36803(11) 0.27485(8) 0.429(2) Uani 1 1 d D U . . .
H16A H 1.0687 0.4474 0.2460 0.643 Uiso 1 1 calc R U . . .
H16B H 1.1052 0.3480 0.3095 0.643 Uiso 1 1 calc R U . . .
H16C H 0.9958 0.3826 0.3038 0.643 Uiso 1 1 calc R U . . .
N2 N 1.03899(8) 0.2500 0.21952(5) 0.429(2) Uani 1 2 d DS TU P . .
C18 C 1.12145(8) 0.2500 0.16132(7) 0.4235(16) Uani 1 2 d DS TU P . .
H18 H 1.1888 0.2500 0.1775 0.508 Uiso 1 2 calc R U P . .
N1 N 0.2172(4) 0.7500 0.4095(4) 0.229(2) Uani 1 2 d DS TU P . .
C2 C 0.1087(5) 0.7500 0.4177(4) 0.2537(15) Uani 1 2 d DS TU P . .
C3 C 0.0527(6) 0.6243(7) 0.4385(6) 0.264(2) Uani 1 1 d D U . . .
H3A H 0.0389 0.5742 0.3926 0.397 Uiso 1 1 calc R U . . .
H3B H -0.0063 0.6492 0.4632 0.397 Uiso 1 1 calc R U . . .
H3C H 0.0901 0.5700 0.4729 0.397 Uiso 1 1 calc R U . . .
C5 C 0.0662(5) 0.7500 0.3328(4) 0.254(2) Uani 1 2 d DS TU P . .
H5A H -0.0026 0.7500 0.3351 0.382 Uiso 1 2 calc R U P . .
H5B H 0.0878 0.8287 0.3060 0.382 Uiso 0.5 1 calc R U P . .
H5C H 0.0878 0.6713 0.3060 0.382 Uiso 0.5 1 calc R U P . .
C6 C 0.2512(5) 0.8839(6) 0.3729(4) 0.263(2) Uani 1 1 d D U . . .
H6A H 0.1978 0.9277 0.3487 0.394 Uiso 1 1 calc R U . . .
H6B H 0.2998 0.8657 0.3351 0.394 Uiso 1 1 calc R U . . .
H6C H 0.2771 0.9411 0.4122 0.394 Uiso 1 1 calc R U . . .
C8 C 0.2940(6) 0.7500 0.4733(5) 0.2641(11) Uani 1 2 d DS TU P . .
H8 H 0.2536 0.7500 0.5195 0.317 Uiso 1 2 calc R U P . .
Br1 Br 0.07131(6) 0.7500 0.09693(6) 0.1593(4) Uani 1 2 d S T P . .
Br2 Br 0.30567(6) 0.7500 -0.03922(4) 0.1272(3) Uani 1 2 d S T P . .
Br3 Br 0.30126(5) 0.55202(7) 0.15324(4) 0.1782(3) Uani 1 1 d . . . . .
Zn1 Zn 0.24368(5) 0.7500 0.09081(4) 0.1002(2) Uani 1 2 d S T P . .
F3 F 0.3360(8) 0.6214(7) 0.4780(6) 0.318(3) Uani 0.5 1 d D U 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
F1 C18 1.416(8) . ?
F1 F1 1.603(19) 8_565 ?
C10 C12 1.485(11) . ?
C10 N2 1.559(6) . ?
C10 C11 1.661(8) . ?
C10 C11 1.661(8) 8_565 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 N2 1.5318(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C18 1.5308(13) . ?
N2 C16 1.5318(13) 8_565 ?
C18 F1 1.416(8) 8_565 ?
C18 H18 0.9800 . ?
N1 C2 1.520(8) . ?
N1 C8 1.541(10) . ?
N1 C6 1.551(7) 8_575 ?
N1 C6 1.551(7) . ?
C2 C3 1.519(8) . ?
C2 C3 1.519(8) 8_575 ?
C2 C5 1.589(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 F3 1.411(8) 8_575 ?
C8 F3 1.411(8) . ?
C8 H8 0.9800 . ?
Br1 Zn1 2.4053(11) . ?
Br2 Zn1 2.4184(10) . ?
Br3 Zn1 2.3891(8) . ?
Zn1 Br3 2.3891(8) 8_575 ?

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
C18 F1 F1 55.5(4) . 8_565 ?
C12 C10 N2 108.0(6) . . ?
C12 C10 C11 103.4(5) . . ?
N2 C10 C11 114.7(4) . . ?
C12 C10 C11 103.4(5) . 8_565 ?
N2 C10 C11 114.7(4) . 8_565 ?
C11 C10 C11 111.3(7) . 8_565 ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 N2 C18 103.9(2) . . ?
C10 N2 C16 117.8(2) . 8_565 ?
C18 N2 C16 108.36(17) . 8_565 ?
C10 N2 C16 117.8(2) . . ?
C18 N2 C16 108.36(17) . . ?
C16 N2 C16 100.24(12) 8_565 . ?
F1 C18 F1 68.9(8) . 8_565 ?
F1 C18 N2 104.8(5) . . ?
F1 C18 N2 104.8(5) 8_565 . ?
F1 C18 H18 122.0 . . ?
F1 C18 H18 122.0 8_565 . ?
N2 C18 H18 122.0 . . ?
C2 N1 C8 128.6(6) . . ?
C2 N1 C6 110.0(4) . 8_575 ?
C8 N1 C6 94.7(4) . 8_575 ?
C2 N1 C6 110.0(4) . . ?
C8 N1 C6 94.7(4) . . ?
C6 N1 C6 118.5(7) 8_575 . ?
N1 C2 C3 122.3(4) . . ?
N1 C2 C3 122.3(4) . 8_575 ?
C3 C2 C3 111.0(8) . 8_575 ?
N1 C2 C5 106.5(6) . . ?
C3 C2 C5 91.7(5) . . ?
C3 C2 C5 91.7(5) 8_575 . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F3 C8 F3 130.4(11) 8_575 . ?
F3 C8 N1 109.3(6) 8_575 . ?
F3 C8 N1 109.3(6) . . ?
F3 C8 H8 101.0 8_575 . ?
F3 C8 H8 101.0 . . ?
N1 C8 H8 101.0 . . ?
Br3 Zn1 Br3 111.24(5) 8_575 . ?
Br3 Zn1 Br1 108.40(3) 8_575 . ?
Br3 Zn1 Br1 108.40(3) . . ?
Br3 Zn1 Br2 107.69(3) 8_575 . ?
Br3 Zn1 Br2 107.69(3) . . ?
Br1 Zn1 Br2 113.47(4) . . ?

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
C12 C10 N2 C18 180.000(0) . . . . ?
C11 C10 N2 C18 65.3(5) . . . . ?
C11 C10 N2 C18 -65.3(5) 8_565 . . . ?
C12 C10 N2 C16 60.17(17) . . . 8_565 ?
C11 C10 N2 C16 -54.5(6) . . . 8_565 ?
C11 C10 N2 C16 174.8(4) 8_565 . . 8_565 ?
C12 C10 N2 C16 -60.17(17) . . . . ?
C11 C10 N2 C16 -174.8(4) . . . . ?
C11 C10 N2 C16 54.5(6) 8_565 . . . ?
F1 F1 C18 N2 100.4(4) 8_565 . . . ?
C10 N2 C18 F1 -35.8(4) . . . . ?
C16 N2 C18 F1 90.2(4) 8_565 . . . ?
C16 N2 C18 F1 -161.9(4) . . . . ?
C10 N2 C18 F1 35.8(4) . . . 8_565 ?
C16 N2 C18 F1 161.9(4) 8_565 . . 8_565 ?
C16 N2 C18 F1 -90.2(4) . . . 8_565 ?
C8 N1 C2 C3 -77.1(7) . . . . ?
C6 N1 C2 C3 36.7(9) 8_575 . . . ?
C6 N1 C2 C3 169.1(7) . . . . ?
C8 N1 C2 C3 77.1(7) . . . 8_575 ?
C6 N1 C2 C3 -169.1(7) 8_575 . . 8_575 ?
C6 N1 C2 C3 -36.7(9) . . . 8_575 ?
C8 N1 C2 C5 180.000(1) . . . . ?
C6 N1 C2 C5 -66.2(5) 8_575 . . . ?
C6 N1 C2 C5 66.2(5) . . . . ?
C2 N1 C8 F3 -105.9(7) . . . 8_575 ?
C6 N1 C8 F3 133.7(7) 8_575 . . 8_575 ?
C6 N1 C8 F3 14.5(8) . . . 8_575 ?
C2 N1 C8 F3 105.9(7) . . . . ?
C6 N1 C8 F3 -14.5(8) 8_575 . . . ?
C6 N1 C8 F3 -133.7(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16B Br2 0.96 3.07 3.958(3) 155.2 2_665
C12 H12C Br3 0.96 2.90 3.823(7) 161.4 6_656
C12 H12B Br3 0.96 2.90 3.823(7) 161.4 3
C12 H12A Br2 0.96 3.03 3.918(12) 153.8 5_665
C11 H11B Br2 0.96 2.94 3.825(10) 154.6 5_665
C11 H11A F1 0.96 1.63 2.269(16) 120.4 .
C11 H11A F1 0.96 1.63 2.269(16) 120.4 .
C11 H11B Br2 0.96 2.94 3.825(10) 154.6 5_665
C12 H12A Br2 0.96 3.03 3.918(12) 153.8 5_665
C12 H12B Br3 0.96 2.90 3.823(7) 161.4 3
C12 H12C Br3 0.96 2.90 3.823(7) 161.4 6_656

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.154

# start Validation Reply Form
_vrf_PLAT242_pna21               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Zn1 Check 
RESPONSE: This atom has relatively low atomic displacement parameters 
compared with the connected atoms.
;
_vrf_PLAT260_pna21               
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.424 Check 
RESPONSE: Because the F atoms are disordered at 293 K.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_pnma
_database_code_depnum_ccdc_archive 'CCDC 2097361'
loop_
_audit_author_name
_audit_author_address
'Xin Meng'
;Southeast University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H34 Br4 Cd F2 N2'
_chemical_formula_weight         700.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.014(2)
_cell_length_b                   10.0680(18)
_cell_length_c                   17.771(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2507.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1863
_cell_measurement_theta_min      2.3030
_cell_measurement_theta_max      17.0460

_exptl_crystal_description       ribbon
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10604
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2338
_reflns_number_gt                967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2338
_refine_ls_number_parameters     124
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3069
_refine_ls_wR_factor_gt          0.2731
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_restrained_S_all      1.356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.69372(6) 0.04066(7) 0.34427(4) 0.1939(3) Uani 1 1 d . . . . .
Cd1 Cd 0.75745(3) 0.2500 0.40918(3) 0.10486(18) Uani 1 2 d S T P . .
Br2 Br 0.68934(6) 0.2500 0.54524(4) 0.1359(3) Uani 1 2 d S T P . .
Br3 Br 0.94115(6) 0.2500 0.40073(6) 0.1784(5) Uani 1 2 d S T P . .
N1 N 0.3014(3) 0.2500 0.4152(3) 0.3631(17) Uani 1 2 d DS TU P . .
C2 C 0.4034(4) 0.2500 0.4408(3) 0.3766(12) Uani 1 2 d DS TU P . .
C3 C 0.4416(6) 0.1108(5) 0.4171(4) 0.3780(18) Uani 1 1 d D U . . .
H3A H 0.5073 0.1027 0.4316 0.567 Uiso 1 1 calc R U . . .
H3B H 0.4048 0.0430 0.4415 0.567 Uiso 1 1 calc R U . . .
H3C H 0.4362 0.1011 0.3635 0.567 Uiso 1 1 calc R U . . .
C4 C 0.2317(5) 0.1338(7) 0.4256(7) 0.3767(16) Uani 1 1 d D U . . .
H4A H 0.1707 0.1571 0.4047 0.565 Uiso 1 1 calc R U . . .
H4B H 0.2561 0.0567 0.4002 0.565 Uiso 1 1 calc R U . . .
H4C H 0.2246 0.1148 0.4782 0.565 Uiso 1 1 calc R U . . .
C6 C 0.0120(4) 0.2500 0.6430(2) 0.3803(13) Uani 1 2 d DS TU P . .
N2 N 0.0285(4) 0.2500 0.7273(3) 0.3748(17) Uani 1 2 d DS TU P . .
C10 C 0.0814(4) 0.1217(5) 0.7493(4) 0.3839(18) Uani 1 1 d D U . . .
H10A H 0.0922 0.1209 0.8027 0.576 Uiso 1 1 calc R U . . .
H10B H 0.0435 0.0461 0.7355 0.576 Uiso 1 1 calc R U . . .
H10C H 0.1416 0.1180 0.7236 0.576 Uiso 1 1 calc R U . . .
C7 C -0.0395(5) 0.1206(5) 0.6233(4) 0.3794(18) Uani 1 1 d D U . . .
H7A H -0.0511 0.1174 0.5701 0.569 Uiso 1 1 calc R U . . .
H7B H -0.0006 0.0464 0.6377 0.569 Uiso 1 1 calc R U . . .
H7C H -0.0992 0.1167 0.6498 0.569 Uiso 1 1 calc R U . . .
F1 F -0.1228(6) 0.2500 0.6998(4) 0.458(4) Uani 1 2 d DS TU P . .
C9 C -0.0687(3) 0.2500 0.7659(3) 0.3821(14) Uani 1 2 d DS TU P . .
H9A H -0.0791 0.1711 0.7960 0.459 Uiso 0.5 1 calc R U P . .
H9B H -0.0791 0.3289 0.7960 0.459 Uiso 0.5 1 calc R U P . .
F2 F 0.4140(3) 0.2500 0.3212(4) 0.485(4) Uani 1 2 d DS TU P . .
C13 C 0.0941(5) 0.2500 0.5873(5) 0.3811(18) Uani 1 2 d DS TU P . .
H13A H 0.0693 0.2500 0.5369 0.572 Uiso 1 2 calc R U P . .
H13B H 0.1325 0.3279 0.5949 0.572 Uiso 0.5 1 calc R U P . .
H13C H 0.1325 0.1721 0.5949 0.572 Uiso 0.5 1 calc R U P . .
C12 C 0.4144(10) 0.2500 0.5277(3) 0.3802(18) Uani 1 2 d DS TU P . .
H12A H 0.4809 0.2500 0.5406 0.570 Uiso 1 2 calc R U P . .
H12B H 0.3845 0.3279 0.5482 0.570 Uiso 0.5 1 calc R U P . .
H12C H 0.3845 0.1721 0.5482 0.570 Uiso 0.5 1 calc R U P . .
C11 C 0.3154(4) 0.2500 0.3310(4) 0.3829(13) Uani 1 2 d DS TU P . .
H11A H 0.2871 0.1716 0.3085 0.460 Uiso 0.5 1 calc R U P . .
H11B H 0.2871 0.3284 0.3085 0.460 Uiso 0.5 1 calc R U 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
Br1 Cd1 2.5633(8) . ?
Cd1 Br1 2.5633(8) 7_565 ?
Cd1 Br3 2.5787(10) . ?
Cd1 Br2 2.5995(10) . ?
N1 C2 1.501(8) . ?
N1 C11 1.509(8) . ?
N1 C4 1.535(7) . ?
N1 C4 1.535(7) 7_565 ?
C2 C12 1.553(8) . ?
C2 C3 1.558(6) . ?
C2 C3 1.558(6) 7_565 ?
C6 N2 1.517(6) . ?
C6 C13 1.518(9) . ?
C6 C7 1.530(6) . ?
C6 C7 1.530(6) 7_565 ?
N2 C9 1.525(7) . ?
N2 C10 1.540(6) 7_565 ?
N2 C10 1.540(6) . ?
F1 C9 1.398(8) . ?
F2 C11 1.392(8) . ?

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
Br1 Cd1 Br1 110.62(4) . 7_565 ?
Br1 Cd1 Br3 108.76(2) . . ?
Br1 Cd1 Br3 108.76(2) 7_565 . ?
Br1 Cd1 Br2 106.90(2) . . ?
Br1 Cd1 Br2 106.90(2) 7_565 . ?
Br3 Cd1 Br2 114.88(4) . . ?
C2 N1 C11 100.1(4) . . ?
C2 N1 C4 124.8(4) . . ?
C11 N1 C4 101.6(5) . . ?
C2 N1 C4 124.8(4) . 7_565 ?
C11 N1 C4 101.6(5) . 7_565 ?
C4 N1 C4 99.3(6) . 7_565 ?
N1 C2 C12 113.3(7) . . ?
N1 C2 C3 104.2(4) . . ?
C12 C2 C3 103.6(4) . . ?
N1 C2 C3 104.2(4) . 7_565 ?
C12 C2 C3 103.6(4) . 7_565 ?
C3 C2 C3 128.2(7) . 7_565 ?
N2 C6 C13 121.9(5) . . ?
N2 C6 C7 107.3(3) . . ?
C13 C6 C7 102.0(4) . . ?
N2 C6 C7 107.3(3) . 7_565 ?
C13 C6 C7 102.0(4) . 7_565 ?
C7 C6 C7 116.8(6) . 7_565 ?
C6 N2 C9 107.9(4) . . ?
C6 N2 C10 108.9(3) . 7_565 ?
C9 N2 C10 108.4(3) . 7_565 ?
C6 N2 C10 108.9(3) . . ?
C9 N2 C10 108.4(3) . . ?
C10 N2 C10 114.0(6) 7_565 . ?
F1 C9 N2 96.2(5) . . ?
F2 C11 N1 104.7(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
C11 N1 C2 C12 180.000(1) . . . . ?
C4 N1 C2 C12 -68.1(6) . . . . ?
C4 N1 C2 C12 68.1(6) 7_565 . . . ?
C11 N1 C2 C3 -68.1(4) . . . . ?
C4 N1 C2 C3 43.8(8) . . . . ?
C4 N1 C2 C3 180.0(6) 7_565 . . . ?
C11 N1 C2 C3 68.1(4) . . . 7_565 ?
C4 N1 C2 C3 180.0(6) . . . 7_565 ?
C4 N1 C2 C3 -43.8(8) 7_565 . . 7_565 ?
C13 C6 N2 C9 180.000(1) . . . . ?
C7 C6 N2 C9 -63.2(4) . . . . ?
C7 C6 N2 C9 63.2(4) 7_565 . . . ?
C13 C6 N2 C10 62.5(4) . . . 7_565 ?
C7 C6 N2 C10 179.3(4) . . . 7_565 ?
C7 C6 N2 C10 -54.4(6) 7_565 . . 7_565 ?
C13 C6 N2 C10 -62.5(4) . . . . ?
C7 C6 N2 C10 54.4(6) . . . . ?
C7 C6 N2 C10 -179.3(4) 7_565 . . . ?
C6 N2 C9 F1 0.000(1) . . . . ?
C10 N2 C9 F1 117.8(3) 7_565 . . . ?
C10 N2 C9 F1 -117.8(3) . . . . ?
C2 N1 C11 F2 0.000(1) . . . . ?
C4 N1 C11 F2 -128.9(3) . . . . ?
C4 N1 C11 F2 128.9(3) 7_565 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12C Br1 0.96 3.07 4.004(6) 163.7 5_656
C12 H12B Br1 0.96 3.07 4.004(6) 163.7 3_656
C12 H12A Br2 0.96 2.92 3.866(15) 167.8 .
C13 H13A Br3 0.96 3.01 3.948(8) 164.6 1_455
C9 H9B Br1 0.97 2.80 3.684(3) 151.5 8_666
C9 H9A Br1 0.97 2.80 3.684(3) 151.5 2
C7 H7C F1 0.96 1.64 2.215(9) 114.0 .
C10 H10C Br1 0.96 3.06 3.920(6) 150.6 5_656
C3 H3C F2 0.96 1.71 2.239(9) 111.2 .
C3 H3A Br1 0.96 3.10 3.829(8) 133.7 .
C3 H3A Br1 0.96 3.10 3.829(8) 133.7 .
C3 H3C F2 0.96 1.71 2.239(9) 111.2 .
C10 H10C Br1 0.96 3.06 3.920(6) 150.6 5_656
C7 H7C F1 0.96 1.64 2.215(9) 114.0 .
C9 H9A Br1 0.97 2.80 3.684(3) 151.5 2
C9 H9B Br1 0.97 2.80 3.684(3) 151.5 8_666
C13 H13A Br3 0.96 3.01 3.948(8) 164.6 1_455
C12 H12A Br2 0.96 2.92 3.866(15) 167.8 .
C12 H12B Br1 0.96 3.07 4.004(6) 163.7 3_656
C12 H12C Br1 0.96 3.07 4.004(6) 163.7 5_656

_refine_diff_density_max         0.903
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.164

# start Validation Reply Form
_vrf_PLAT242_pnma                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd1 Check 
RESPONSE: This atom has relatively low atomic displacement parameters 
 compared with the connected atoms.
;
_vrf_PLAT260_pnma                
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.391 Check 
RESPONSE: The thermal vibrations of F atoms are intense at room temperature.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2122600'
loop_
_audit_author_name
_audit_author_address
'Xin Meng'
;Southeast University
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2022-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H68 Br8 F4 N4 Zn2'
_chemical_formula_weight         1306.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.101(3)
_cell_length_b                   15.970(2)
_cell_length_c                   25.108(4)
_cell_angle_alpha                90
_cell_angle_beta                 124.168(9)
_cell_angle_gamma                90
_cell_volume                     4678.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    232.98(10)
_cell_measurement_reflns_used    3760
_cell_measurement_theta_min      1.9490
_cell_measurement_theta_max      24.4630

_exptl_crystal_description       ribbon
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      232.98(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21395
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7199
_reflns_number_gt                3770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+99.6437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7199
_refine_ls_number_parameters     436
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.2533
_refine_ls_wR_factor_gt          0.2255
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5245(6) -0.0379(4) 0.9430(4) 0.160(3) Uani 1 1 d . U . . .
N1 N 0.5374(5) 0.0681(4) 0.8838(3) 0.0676(13) Uani 1 1 d . U . . .
C1 C 0.5351(5) 0.0473(5) 0.9421(3) 0.0845(17) Uani 1 1 d . U . . .
H1A H 0.6052 0.0660 0.9812 0.101 Uiso 1 1 calc DR U . . .
H1B H 0.4708 0.0749 0.9390 0.101 Uiso 1 1 calc R U . . .
C2 C 0.4397(5) 0.0265(6) 0.8276(4) 0.093(3) Uani 1 1 d . U . . .
H2A H 0.4413 -0.0322 0.8365 0.139 Uiso 1 1 calc R U . . .
H2B H 0.4441 0.0338 0.7911 0.139 Uiso 1 1 calc DR U . . .
H2C H 0.3696 0.0505 0.8185 0.139 Uiso 1 1 calc R U . . .
C3 C 0.5125(6) 0.1611(5) 0.8761(4) 0.080(3) Uani 1 1 d . U . . .
H3A H 0.4357 0.1704 0.8642 0.120 Uiso 1 1 calc R U . . .
H3B H 0.5204 0.1827 0.8431 0.120 Uiso 1 1 calc R U . . .
H3C H 0.5655 0.1890 0.9160 0.120 Uiso 1 1 calc R U . . .
C4 C 0.6501(6) 0.0476(5) 0.8927(4) 0.0721(15) Uani 1 1 d . U . . .
C5 C 0.6840(7) -0.0418(4) 0.9136(5) 0.097(3) Uani 1 1 d . U . . .
H5A H 0.6883 -0.0714 0.8817 0.146 Uiso 1 1 calc R U . . .
H5B H 0.6280 -0.0679 0.9185 0.146 Uiso 1 1 calc R U . . .
H5C H 0.7575 -0.0432 0.9540 0.146 Uiso 1 1 calc DR U . . .
C6 C 0.6411(5) 0.0546(7) 0.8314(4) 0.106(2) Uani 1 1 d . U . . .
H6A H 0.6071 0.1074 0.8116 0.159 Uiso 1 1 calc R U . . .
H6B H 0.5943 0.0099 0.8032 0.159 Uiso 1 1 calc DR U . . .
H6C H 0.7162 0.0510 0.8396 0.159 Uiso 1 1 calc R U . . .
C7 C 0.7457(4) 0.0989(4) 0.9478(4) 0.095(3) Uani 1 1 d . U . . .
H7A H 0.8162 0.0681 0.9682 0.143 Uiso 1 1 calc DR U . . .
H7B H 0.7274 0.1103 0.9786 0.143 Uiso 1 1 calc DR U . . .
H7C H 0.7539 0.1507 0.9314 0.143 Uiso 1 1 calc R U . . .
F2 F 0.2443(6) 0.1823(4) 0.7488(4) 0.158(3) Uani 1 1 d . U . . .
N2 N 0.1618(5) 0.3013(4) 0.6885(3) 0.0771(16) Uani 1 1 d . U . . .
C10 C 0.2663(7) 0.3033(7) 0.6847(5) 0.103(2) Uani 1 1 d . U . . .
H10A H 0.2760 0.3588 0.6738 0.155 Uiso 1 1 calc R U . . .
H10B H 0.2549 0.2648 0.6522 0.155 Uiso 1 1 calc R U . . .
H10C H 0.3333 0.2875 0.7255 0.155 Uiso 1 1 calc R U . . .
C9 C 0.1367(7) 0.3920(5) 0.7004(3) 0.106(3) Uani 1 1 d . U . . .
H9A H 0.1052 0.3898 0.7257 0.159 Uiso 1 1 calc R U . . .
H9B H 0.0829 0.4183 0.6598 0.159 Uiso 1 1 calc DR U . . .
H9C H 0.2067 0.4236 0.7229 0.159 Uiso 1 1 calc R U . . .
C8 C 0.1908(7) 0.2562(5) 0.7481(4) 0.0839(18) Uani 1 1 d . U . . .
H8A H 0.2420 0.2896 0.7861 0.101 Uiso 1 1 calc R U . . .
H8B H 0.1221 0.2441 0.7467 0.101 Uiso 1 1 calc R U . . .
C12 C 0.0321(5) 0.3223(5) 0.5687(2) 0.100(2) Uani 1 1 d . U . . .
H12A H -0.0496 0.3250 0.5390 0.149 Uiso 1 1 calc DR U . . .
H12B H 0.0652 0.2977 0.5478 0.149 Uiso 1 1 calc R U . . .
H12C H 0.0621 0.3778 0.5829 0.149 Uiso 1 1 calc DR U . . .
C11 C 0.0618(6) 0.2693(5) 0.6262(4) 0.0706(17) Uani 1 1 d . U . . .
C14 C -0.0458(5) 0.2722(6) 0.6263(3) 0.101(2) Uani 1 1 d . U . . .
H14A H -0.0257 0.2874 0.6684 0.151 Uiso 1 1 calc R U . . .
H14B H -0.0817 0.2181 0.6150 0.151 Uiso 1 1 calc R U . . .
H14C H -0.0979 0.3129 0.5956 0.151 Uiso 1 1 calc DR U . . .
C13 C 0.0781(7) 0.1767(5) 0.6155(4) 0.086(3) Uani 1 1 d . U . . .
H13A H 0.0842 0.1430 0.6490 0.129 Uiso 1 1 calc R U . . .
H13B H 0.1468 0.1711 0.6164 0.129 Uiso 1 1 calc R U . . .
H13C H 0.0136 0.1585 0.5745 0.129 Uiso 1 1 calc R U . . .
N3 N -0.0398(6) 0.3592(4) 0.8545(4) 0.0870(16) Uani 1 1 d . U . . .
C16 C -0.1236(8) 0.4226(6) 0.8126(4) 0.107(3) Uani 1 1 d . U . . .
H16A H -0.0845 0.4706 0.8109 0.161 Uiso 1 1 calc R U . . .
H16B H -0.1675 0.4389 0.8294 0.161 Uiso 1 1 calc DR U . . .
H16C H -0.1739 0.4001 0.7701 0.161 Uiso 1 1 calc R U . . .
C19 C 0.0124(6) 0.4517(4) 0.9479(3) 0.119(2) Uani 1 1 d D U . . .
H19A H 0.0739 0.4856 0.9807 0.178 Uiso 1 1 calc R U . . .
H19B H -0.0197 0.4194 0.9665 0.178 Uiso 1 1 calc DR U . . .
H19C H -0.0459 0.4870 0.9146 0.178 Uiso 1 1 calc DR U . . .
C18 C 0.0582(4) 0.3924(3) 0.9192(3) 0.0810(18) Uani 1 1 d D U . . .
C21 C 0.1299(7) 0.3261(4) 0.9698(3) 0.085(3) Uani 1 1 d D U . . .
H21A H 0.1575 0.2865 0.9527 0.128 Uiso 1 1 calc DR U . . .
H21B H 0.0838 0.2977 0.9812 0.128 Uiso 1 1 calc R U . . .
H21C H 0.1938 0.3524 1.0073 0.128 Uiso 1 1 calc R U . . .
C20 C 0.1404(5) 0.4396(6) 0.9097(4) 0.131(2) Uani 1 1 d D U . . .
H20A H 0.2120 0.4472 0.9505 0.196 Uiso 1 1 calc R U . . .
H20B H 0.1085 0.4933 0.8909 0.196 Uiso 1 1 calc R U . . .
H20C H 0.1530 0.4083 0.8815 0.196 Uiso 1 1 calc R U . . .
Br1 Br 0.66639(6) 0.54045(4) 0.85771(4) 0.0733(3) Uani 1 1 d . U . . .
Br2 Br 0.75895(7) 0.34238(5) 0.96545(5) 0.0824(4) Uani 1 1 d . U . . .
Br3 Br 0.57753(7) 0.32063(5) 0.77281(4) 0.0809(3) Uani 1 1 d . U . . .
Br4 Br 0.43944(6) 0.39749(4) 0.86455(4) 0.0674(3) Uani 1 1 d . U . . .
Zn1 Zn 0.61093(6) 0.40086(4) 0.86470(4) 0.0564(3) Uani 1 1 d . U . . .
Br5 Br 0.26322(6) 0.17957(5) 0.90298(5) 0.0772(3) Uani 1 1 d . U . . .
Br6 Br 0.22924(8) -0.05792(5) 0.87944(5) 0.0859(4) Uani 1 1 d . U . . .
Br7 Br 0.02666(7) 0.07015(5) 0.91843(5) 0.0862(3) Uani 1 1 d . U . . .
Br8 Br -0.00972(9) 0.08569(6) 0.75016(5) 0.0956(4) Uani 1 1 d . U . . .
Zn2 Zn 0.12551(7) 0.06826(5) 0.86418(4) 0.0631(3) Uani 1 1 d . U . . .
C27 C 0.4542(5) 0.3848(5) 0.0289(4) 0.070(2) Uani 1 1 d . U . . .
H27A H 0.3748 0.3693 0.0057 0.106 Uiso 1 1 calc R U . . .
H27B H 0.4732 0.3998 -0.0011 0.106 Uiso 1 1 calc DR U . . .
H27C H 0.4681 0.4316 0.0563 0.106 Uiso 1 1 calc R U . . .
C28 C 0.5562(5) 0.2635(4) 0.0250(3) 0.0843(19) Uani 1 1 d D U . . .
H28A H 0.5738 0.3036 0.0033 0.126 Uiso 1 1 calc DR U . . .
H28B H 0.4909 0.2309 -0.0062 0.126 Uiso 1 1 calc R U . . .
H28C H 0.6207 0.2272 0.0507 0.126 Uiso 1 1 calc R U . . .
C26 C 0.4665(5) 0.2614(4) 0.0969(3) 0.094(2) Uani 1 1 d D U . . .
H26A H 0.5230 0.2352 0.1369 0.141 Uiso 1 1 calc DR U . . .
H26B H 0.4172 0.2194 0.0664 0.141 Uiso 1 1 calc R U . . .
H26C H 0.4218 0.2997 0.1036 0.141 Uiso 1 1 calc R U . . .
C22 C 0.6137(6) 0.3738(4) 0.1745(4) 0.0933(18) Uani 1 1 d D U . . .
H22A H 0.5530 0.4151 0.1531 0.112 Uiso 1 1 calc R U . . .
H22B H 0.5898 0.3304 0.1915 0.112 Uiso 1 1 calc DR U . . .
C24 C 0.6871(5) 0.4050(4) 0.0978(4) 0.096(2) Uani 1 1 d . U . . .
H24A H 0.7027 0.3743 0.0707 0.144 Uiso 1 1 calc DR U . . .
H24B H 0.7567 0.4300 0.1325 0.144 Uiso 1 1 calc R U . . .
H24C H 0.6318 0.4480 0.0731 0.144 Uiso 1 1 calc DR U . . .
C25 C 0.5284(4) 0.3108(4) 0.0698(2) 0.0820(17) Uani 1 1 d D U . . .
N4 N 0.6336(6) 0.3377(4) 0.1287(4) 0.0889(16) Uani 1 1 d . U . . .
C23 C 0.7228(7) 0.2680(6) 0.1606(4) 0.097(3) Uani 1 1 d . U . . .
H23A H 0.6896 0.2201 0.1673 0.145 Uiso 1 1 calc R U . . .
H23B H 0.7873 0.2873 0.2013 0.145 Uiso 1 1 calc R U . . .
H23C H 0.7477 0.2528 0.1333 0.145 Uiso 1 1 calc R U . . .
C17 C -0.1057(4) 0.2940(4) 0.8737(2) 0.106(2) Uani 1 1 d . U . . .
H17A H -0.1806 0.2819 0.8362 0.159 Uiso 1 1 calc DR U . . .
H17B H -0.1127 0.3188 0.9061 0.159 Uiso 1 1 calc DR U . . .
H17C H -0.0624 0.2431 0.8899 0.159 Uiso 1 1 calc DR U . . .
F4 F 0.7137(6) 0.4114(5) 0.2245(4) 0.177(3) Uani 1 1 d D U . . .
F3 F -0.0002(6) 0.3249(6) 0.7835(3) 0.203(3) Uani 1 1 d D U . . .
C15 C -0.0138(4) 0.2884(6) 0.83029(18) 0.1348(18) Uani 1 1 d D U . . .
H15A H -0.0759 0.2480 0.8110 0.162 Uiso 1 1 calc DR U . . .
H15B H 0.0562 0.2611 0.8640 0.162 Uiso 1 1 calc DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.371(10) . ?
N1 C1 1.519(12) . ?
N1 C3 1.512(9) . ?
N1 C2 1.466(8) . ?
N1 C4 1.511(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C6 1.475(14) . ?
C4 C7 1.519(9) . ?
C4 C5 1.504(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
F2 C8 1.395(12) . ?
N2 C9 1.558(11) . ?
N2 C11 1.489(9) . ?
N2 C8 1.497(13) . ?
N2 C10 1.529(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 C11 1.517(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 C14 1.519(12) . ?
C11 C13 1.542(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N3 C15 1.426(12) . ?
N3 C16 1.461(10) . ?
N3 C18 1.520(8) . ?
N3 C17 1.637(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 C18 1.535(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 C20 1.511(10) . ?
C18 C21 1.521(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Br1 Zn1 2.4012(11) . ?
Br2 Zn1 2.3869(11) . ?
Br3 Zn1 2.4425(15) . ?
Br4 Zn1 2.4168(15) . ?
Br5 Zn2 2.3989(11) . ?
Br6 Zn2 2.3912(12) . ?
Br7 Zn2 2.4356(19) . ?
Br8 Zn2 2.4036(13) . ?
C27 C25 1.529(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C25 1.574(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 C25 1.586(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 F4 1.392(8) . ?
C22 N4 1.447(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 N4 1.726(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N4 1.452(8) . ?
N4 C23 1.528(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
F3 C15 1.418(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
C1 N1 C3 102.1(7) . . ?
C1 N1 C2 108.1(6) . . ?
C3 N1 C2 107.3(5) . . ?
C1 N1 C4 113.6(5) . . ?
C3 N1 C4 112.4(7) . . ?
C2 N1 C4 112.7(7) . . ?
F1 C1 N1 107.1(7) . . ?
F1 C1 H1A 110.3 . . ?
N1 C1 H1A 110.3 . . ?
F1 C1 H1B 110.3 . . ?
N1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C7 114.9(8) . . ?
C6 C4 C5 105.1(9) . . ?
C7 C4 C5 104.4(5) . . ?
C6 C4 N1 111.3(5) . . ?
C7 C4 N1 109.8(7) . . ?
C5 C4 N1 111.1(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 N2 C11 109.7(5) . . ?
C9 N2 C8 102.6(7) . . ?
C11 N2 C8 116.8(7) . . ?
C9 N2 C10 108.8(7) . . ?
C11 N2 C10 108.6(8) . . ?
C8 N2 C10 109.9(7) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F2 C8 N2 105.1(9) . . ?
F2 C8 H8A 110.7 . . ?
N2 C8 H8A 110.7 . . ?
F2 C8 H8B 110.7 . . ?
N2 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C11 C12 104.1(6) . . ?
C14 C11 N2 110.2(8) . . ?
C12 C11 N2 113.6(6) . . ?
C14 C11 C13 106.1(7) . . ?
C12 C11 C13 110.9(8) . . ?
N2 C11 C13 111.5(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 N3 C16 122.8(7) . . ?
C15 N3 C18 115.9(5) . . ?
C16 N3 C18 114.1(6) . . ?
C15 N3 C17 86.9(5) . . ?
C16 N3 C17 106.8(7) . . ?
C18 N3 C17 103.4(6) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C18 C19 109.3(6) . . ?
C20 C18 C21 105.6(6) . . ?
C19 C18 C21 107.2(6) . . ?
C20 C18 N3 108.8(6) . . ?
C19 C18 N3 110.4(5) . . ?
C21 C18 N3 115.4(5) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Br2 Zn1 Br1 108.29(4) . . ?
Br2 Zn1 Br4 105.75(6) . . ?
Br1 Zn1 Br4 112.78(4) . . ?
Br2 Zn1 Br3 112.69(5) . . ?
Br1 Zn1 Br3 108.42(6) . . ?
Br4 Zn1 Br3 108.96(4) . . ?
Br6 Zn2 Br5 106.06(5) . . ?
Br6 Zn2 Br8 107.05(5) . . ?
Br5 Zn2 Br8 108.52(5) . . ?
Br6 Zn2 Br7 114.30(5) . . ?
Br5 Zn2 Br7 110.53(5) . . ?
Br8 Zn2 Br7 110.14(6) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F4 C22 N4 109.8(8) . . ?
F4 C22 H22A 109.7 . . ?
N4 C22 H22A 109.7 . . ?
F4 C22 H22B 109.7 . . ?
N4 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C27 112.2(6) . . ?
N4 C25 C28 110.4(6) . . ?
C27 C25 C28 104.0(5) . . ?
N4 C25 C26 101.7(5) . . ?
C27 C25 C26 109.8(6) . . ?
C28 C25 C26 119.0(6) . . ?
C25 N4 C23 112.8(6) . . ?
C25 N4 C22 112.6(7) . . ?
C23 N4 C22 110.0(7) . . ?
C25 N4 C24 100.4(6) . . ?
C23 N4 C24 104.5(7) . . ?
C22 N4 C24 115.9(6) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C15 F3 102.3(8) . . ?
N3 C15 H15A 111.3 . . ?
F3 C15 H15A 111.3 . . ?
N3 C15 H15B 111.3 . . ?
F3 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?

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
C3 N1 C1 F1 163.3(5) . . . . ?
C2 N1 C1 F1 50.4(7) . . . . ?
C4 N1 C1 F1 -75.4(7) . . . . ?
C1 N1 C4 C6 169.8(7) . . . . ?
C3 N1 C4 C6 -74.9(8) . . . . ?
C2 N1 C4 C6 46.4(9) . . . . ?
C1 N1 C4 C7 -61.8(8) . . . . ?
C3 N1 C4 C7 53.5(9) . . . . ?
C2 N1 C4 C7 174.8(7) . . . . ?
C1 N1 C4 C5 53.1(8) . . . . ?
C3 N1 C4 C5 168.4(7) . . . . ?
C2 N1 C4 C5 -70.3(9) . . . . ?
C9 N2 C8 F2 -164.0(6) . . . . ?
C11 N2 C8 F2 76.0(9) . . . . ?
C10 N2 C8 F2 -48.3(8) . . . . ?
C9 N2 C11 C14 -57.1(9) . . . . ?
C8 N2 C11 C14 59.1(10) . . . . ?
C10 N2 C11 C14 -176.0(7) . . . . ?
C9 N2 C11 C12 59.2(10) . . . . ?
C8 N2 C11 C12 175.4(8) . . . . ?
C10 N2 C11 C12 -59.7(9) . . . . ?
C9 N2 C11 C13 -174.6(9) . . . . ?
C8 N2 C11 C13 -58.4(12) . . . . ?
C10 N2 C11 C13 66.5(10) . . . . ?
C15 N3 C18 C20 75.3(8) . . . . ?
C16 N3 C18 C20 -76.0(10) . . . . ?
C17 N3 C18 C20 168.3(6) . . . . ?
C15 N3 C18 C19 -164.8(7) . . . . ?
C16 N3 C18 C19 43.9(10) . . . . ?
C17 N3 C18 C19 -71.7(6) . . . . ?
C15 N3 C18 C21 -43.2(11) . . . . ?
C16 N3 C18 C21 165.6(9) . . . . ?
C17 N3 C18 C21 49.9(8) . . . . ?
C27 C25 N4 C23 -164.0(8) . . . . ?
C28 C25 N4 C23 -48.6(10) . . . . ?
C26 C25 N4 C23 78.7(9) . . . . ?
C27 C25 N4 C22 70.6(9) . . . . ?
C28 C25 N4 C22 -173.9(6) . . . . ?
C26 C25 N4 C22 -46.7(7) . . . . ?
C27 C25 N4 C24 -53.3(8) . . . . ?
C28 C25 N4 C24 62.1(7) . . . . ?
C26 C25 N4 C24 -170.6(5) . . . . ?
F4 C22 N4 C25 -169.6(6) . . . . ?
F4 C22 N4 C23 63.5(9) . . . . ?
F4 C22 N4 C24 -54.8(7) . . . . ?
C16 N3 C15 F3 46.4(10) . . . . ?
C18 N3 C15 F3 -102.1(7) . . . . ?
C17 N3 C15 F3 154.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15B Br5 0.97 2.82 3.687(7) 148.9 .
C17 H17C Br7 0.96 2.95 3.895(7) 168.2 .
C17 H17B Br2 0.96 2.94 3.807(7) 150.3 1_455
C17 H17A Br3 0.96 2.91 3.721(5) 143.2 1_455
C24 H24B Br8 0.96 2.95 3.816(5) 150.5 4_665
C24 H24A Br2 0.96 3.20 4.105(10) 158.5 1_554
C22 H22B Br3 0.97 3.23 4.173(9) 165.8 4_565
C22 H22A Br1 0.97 3.03 3.814(9) 138.4 3_666
C28 H28B Br5 0.96 2.82 3.746(5) 162.1 1_554
C27 H27B Br4 0.96 3.13 4.017(10) 154.3 1_554
C20 H20C F3 0.96 2.55 3.204(11) 125.1 .
C16 H16A Br8 0.96 3.13 4.017(11) 154.9 2_556
C13 H13C Br2 0.96 3.06 3.937(7) 153.0 4_465
C13 H13B Br1 0.96 3.13 3.930(9) 142.0 2_646
C8 H8B F3 0.97 2.70 3.454(15) 135.2 .
C8 H8A Br4 0.97 2.90 3.796(8) 153.3 .
C9 H9C Br4 0.96 3.24 3.932(6) 130.7 .
C9 H9B Br7 0.96 2.95 3.819(7) 150.7 2_556
C10 H10C F2 0.96 2.36 2.642(15) 96.3 .
C5 H5B F1 0.96 1.94 2.734(17) 139.0 .
C3 H3A F2 0.96 2.63 3.325(9) 129.3 .
C2 H2B Br1 0.96 3.14 4.016(9) 152.3 2_646
C1 H1A Br6 0.97 2.92 3.798(6) 150.9 3_657

_refine_diff_density_max         1.255
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.178

# start Validation Reply Form
_vrf_PLAT911_1                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1034 Report
RESPONSE: Because the data quality is not good at 233K and and there are fewer 
high-angle diffraction spots.
;
# end Validation Reply Form
