# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I2@ZnBr_Saddle_Network_powder
_database_code_depnum_ccdc_archive 'CCDC 1420942'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         (ZnBr2)3(C18N6)2(I2)
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C36 Br6 I2 N12 Zn3'
_chemical_formula_weight         1529.87
_chemical_melting_point          ?


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 'International Tables for Crystallography, Vol. C'
Br Br -2.1201 0.5878 'International Tables for Crystallography, Vol. C'
I I -0.0078 3.3016 'International Tables for Crystallography, Vol. C'
N N 0.0135 0.0071 'International Tables for Crystallography, Vol. C'
Zn Zn -0.3731 2.5577 'International Tables for Crystallography, Vol. C'

#===============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2

_cell_length_a                   29.997(1)
_cell_length_b                   12.8596(6)
_cell_length_c                   12.8188(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4944.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300
_cell_special_details            ?
_exptl_crystal_density_diffrn    2.0110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2764.00
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  yellow

#===============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      300
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_detector                 'Imaging Plate'
_pd_meas_scan_method             fixed
_diffrn_radiation_wavelength     1.000000
_diffrn_radiation_monochromator  Si(111)
_pd_meas_number_of_points        3751
_pd_meas_2theta_range_min        2.5000
_pd_meas_2theta_range_max        40.0000
_pd_meas_2theta_range_inc        0.0100


#===============================================================================

# REFINEMENT DATA

_pd_proc_ls_special_details      
; ?
;
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_prof_R_factor        0.01952
_pd_proc_ls_prof_wR_factor       0.02629
_pd_proc_ls_prof_wR_expected     0.08449
_refine_ls_R_I_factor            0.03732
_refine_ls_R_Fsqd_factor         0.02121
_refine_ls_R_factor_all          0.02119
_refine_special_details          
; ?
;
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     265
_refine_ls_number_restraints     125
_refine_ls_number_constraints    30
_refine_ls_goodness_of_fit_all   0.3111
_refine_ls_shift/su_max          1.0E-6
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_pd_proc_2theta_range_min        2.5000
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_inc        0.0100
_pd_proc_wavelength              1.0000
_pd_block_diffractogram_id       I2@ZnBr-Saddle
_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    DASH
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
C1 0.421(8) -0.07(2) 0.56(2) 1 8 e Uiso 0.02943 C
C2 0.417(9) -0.17(2) 0.62(2) 1 8 e Uiso 0.02943 C
C3 0.397(6) 0.02(2) 0.59(1) 1 8 e Uiso 0.02943 C
C4 0.448(6) -0.07(2) 0.47(2) 1 8 e Uiso 0.02943 C
N5 0.389(5) -0.18(1) 0.70(1) 1 8 e Uiso 0.02943 N
N6 0.426(4) -0.26(2) 0.564(9) 1 8 e Uiso 0.02943 N
C7 0.401(6) 0.11(2) 0.53(2) 1 8 e Uiso 0.02943 C
C8 0.451(6) 0.03(2) 0.42(2) 1 8 e Uiso 0.02943 C
C9 0.369(5) -0.27(2) 0.73(1) 1 8 e Uiso 0.02943 C
C10 0.406(8) -0.36(2) 0.59(2) 1 8 e Uiso 0.02943 C
N11 0.429(6) 0.11(1) 0.45(1) 1 8 e Uiso 0.02943 N
C12 0.337(5) -0.27(2) 0.82(1) 1 8 e Uiso 0.02943 C
N13 0.377(5) -0.36(1) 0.67(1) 1 8 e Uiso 0.02943 N
C14 0.417(8) -0.45(1) 0.53(2) 1 8 e Uiso 0.02943 C
Zn15 0.4235(6) 0.236(2) 0.339(1) 1 8 e Uiso 0.02943 Zn
C16 0.336(6) -0.18(1) 0.89(2) 1 8 e Uiso 0.02943 C
C17 0.317(7) -0.36(2) 0.86(2) 1 8 e Uiso 0.02943 C
C18 0.458(7) -0.46(2) 0.48(2) 1 8 e Uiso 0.02943 C
C19 0.385(5) -0.53(2) 0.53(1) 1 8 e Uiso 0.02943 C
Br20 0.4956(5) 0.245(2) 0.222(1) 1 8 e Uiso 0.02943 Br
Br21 0.3564(5) 0.273(2) 0.265(1) 1 8 e Uiso 0.02943 Br
C22 0.316(9) -0.18(1) 0.98(2) 1 8 e Uiso 0.02943 C
C23 0.297(6) -0.36(1) 0.96(2) 1 8 e Uiso 0.02943 C
C24 0.465(6) -0.55(2) 0.42(2) 1 8 e Uiso 0.02943 C
C25 0.394(6) -0.62(1) 0.47(2) 1 8 e Uiso 0.02943 C
N26 0.297(3) -0.27(2) 1.021(8) 1 8 e Uiso 0.02943 N
N27 0.433(7) -0.62(1) 0.41(1) 1 8 e Uiso 0.02943 N
Zn28 0.25 -0.25 1.108(3) 1 4 d Uiso 0.02943 Zn
Br29 0.249(1) -0.092(1) 1.189(1) 1 8 e Uiso 0.02943 Br
I30 0.248(2) 0.374(2) 0.931(2) 0.5 8 e Uiso 0.10193 I
I31 0.2746(7) 0.210(2) 1.068(2) 0.5 8 e Uiso 0.10193 I

#===============================================================================

# GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.4(3) . 1_555 ?
C1 C3 1.4(2) . 1_555 ?
C1 C2 1.5(2) . 1_555 ?
C1 C8 2.4(3) . 1_555 ?
C1 C7 2.4(2) . 1_555 ?
C1 N6 2.5(3) . 1_555 ?
C1 N5 2.5(3) . 1_555 ?
C1 N11 2.8(2) . 1_555 ?
C1 C10 3.7(3) . 1_555 ?
C1 C9 3.7(3) . 1_555 ?
C2 N6 1.4(2) . 1_555 ?
C2 N5 1.4(3) . 1_555 ?
C2 C1 1.5(2) . 1_555 ?
C2 C10 2.4(2) . 1_555 ?
C2 C9 2.4(2) . 1_555 ?
C2 C4 2.5(3) . 1_555 ?
C2 C3 2.6(3) . 1_555 ?
C2 N13 2.7(2) . 1_555 ?
C2 Br20 3.5(2) . 5_656 ?
C2 C14 3.7(3) . 1_555 ?
C2 C8 3.8(3) . 1_555 ?
C3 C7 1.4(2) . 1_555 ?
C3 C1 1.4(2) . 1_555 ?
C3 C4 2.4(2) . 1_555 ?
C3 N11 2.4(2) . 1_555 ?
C3 C2 2.6(3) . 1_555 ?
C3 C8 2.8(3) . 1_555 ?
C3 N5 2.9(3) . 1_555 ?
C3 Br21 3.7(2) . 7_555 ?
C3 N6 3.7(3) . 1_555 ?
C4 C1 1.4(3) . 1_555 ?
C4 C8 1.4(2) . 1_555 ?
C4 N11 2.4(2) . 1_555 ?
C4 C3 2.4(2) . 1_555 ?
C4 C2 2.5(3) . 1_555 ?
C4 C7 2.8(3) . 1_555 ?
C4 N6 2.9(3) . 1_555 ?
C4 C8 3.4(2) . 5_656 ?
C4 C4 3.6(4) . 5_656 ?
C4 N5 3.7(3) . 1_555 ?
N5 C2 1.4(3) . 1_555 ?
N5 C9 1.4(2) . 1_555 ?
N5 N6 2.3(2) . 1_555 ?
N5 N13 2.3(2) . 1_555 ?
N5 C1 2.5(3) . 1_555 ?
N5 C12 2.5(3) . 1_555 ?
N5 C10 2.7(3) . 1_555 ?
N5 C3 2.9(3) . 1_555 ?
N5 C16 2.9(3) . 1_555 ?
N5 N26 3.6(2) . 7_544 ?
N5 C4 3.7(3) . 1_555 ?
N5 Br20 3.7(1) . 5_656 ?
N6 C2 1.4(2) . 1_555 ?
N6 C10 1.4(2) . 1_555 ?
N6 N5 2.3(2) . 1_555 ?
N6 N13 2.3(2) . 1_555 ?
N6 C14 2.5(3) . 1_555 ?
N6 C1 2.5(3) . 1_555 ?
N6 C9 2.7(2) . 1_555 ?
N6 C4 2.9(3) . 1_555 ?
N6 C18 2.9(3) . 1_555 ?
N6 C22 3.5(3) . 7_544 ?
N6 C16 3.6(2) . 7_544 ?
N6 Br20 3.6(1) . 5_656 ?
N6 C19 3.7(3) . 1_555 ?
N6 C3 3.7(3) . 1_555 ?
C7 N11 1.4(2) . 1_555 ?
C7 C3 1.4(2) . 1_555 ?
C7 C8 2.4(2) . 1_555 ?
C7 C1 2.4(2) . 1_555 ?
C7 C4 2.8(3) . 1_555 ?
C7 Zn15 3.0(3) . 1_555 ?
C7 Br21 3.6(2) . 7_555 ?
C7 C25 3.6(2) . 1_565 ?
C8 N11 1.3(2) . 1_555 ?
C8 C4 1.4(2) . 1_555 ?
C8 C7 2.4(2) . 1_555 ?
C8 C1 2.4(3) . 1_555 ?
C8 C3 2.8(3) . 1_555 ?
C8 Zn15 3.0(3) . 1_555 ?
C8 C4 3.4(2) . 5_656 ?
C8 C8 3.7(4) . 5_656 ?
C8 C2 3.8(3) . 1_555 ?
C9 N13 1.4(2) . 1_555 ?
C9 N5 1.4(2) . 1_555 ?
C9 C12 1.6(1) . 1_555 ?
C9 C10 2.4(2) . 1_555 ?
C9 C2 2.4(2) . 1_555 ?
C9 C16 2.5(3) . 1_555 ?
C9 C17 2.6(4) . 1_555 ?
C9 N6 2.7(2) . 1_555 ?
C9 N26 3.5(2) . 7_544 ?
C9 C22 3.6(3) . 7_544 ?
C9 C1 3.7(3) . 1_555 ?
C9 C14 3.8(3) . 1_555 ?
C9 C22 3.8(3) . 1_555 ?
C10 N6 1.4(2) . 1_555 ?
C10 N13 1.4(2) . 1_555 ?
C10 C14 1.5(2) . 1_555 ?
C10 C2 2.4(2) . 1_555 ?
C10 C9 2.4(2) . 1_555 ?
C10 C19 2.5(3) . 1_555 ?
C10 C18 2.5(3) . 1_555 ?
C10 N5 2.7(3) . 1_555 ?
C10 C22 3.1(3) . 7_544 ?
C10 C16 3.4(3) . 7_544 ?
C10 C1 3.7(3) . 1_555 ?
C10 C25 3.7(2) . 1_555 ?
C10 N26 3.8(2) . 7_544 ?
C10 C24 3.8(3) . 1_555 ?
N11 C8 1.3(2) . 1_555 ?
N11 C7 1.4(2) . 1_555 ?
N11 Zn15 2.1(1) . 1_555 ?
N11 C4 2.4(2) . 1_555 ?
N11 C3 2.4(2) . 1_555 ?
N11 C1 2.8(2) . 1_555 ?
N11 N27 3.4(1) . 1_565 ?
N11 C25 3.7(2) . 1_565 ?
N11 Br21 3.8(1) . 1_555 ?
C12 C16 1.4(2) . 1_555 ?
C12 C17 1.4(2) . 1_555 ?
C12 C9 1.6(1) . 1_555 ?
C12 C22 2.4(2) . 1_555 ?
C12 C23 2.4(2) . 1_555 ?
C12 N5 2.5(3) . 1_555 ?
C12 N13 2.6(3) . 1_555 ?
C12 N26 2.8(1) . 1_555 ?
C12 Br29 3.6(3) . 7_544 ?
N13 C9 1.4(2) . 1_555 ?
N13 C10 1.4(2) . 1_555 ?
N13 N5 2.3(2) . 1_555 ?
N13 N6 2.3(2) . 1_555 ?
N13 C14 2.5(3) . 1_555 ?
N13 C12 2.6(3) . 1_555 ?
N13 C2 2.7(2) . 1_555 ?
N13 C19 2.9(3) . 1_555 ?
N13 C17 3.0(3) . 1_555 ?
N13 C22 3.1(2) . 7_544 ?
N13 N26 3.5(2) . 7_544 ?
N13 C18 3.7(3) . 1_555 ?
N13 C16 3.7(4) . 1_555 ?
C14 C19 1.4(2) . 1_555 ?
C14 C18 1.4(2) . 1_555 ?
C14 C10 1.5(2) . 1_555 ?
C14 C25 2.4(2) . 1_555 ?
C14 C24 2.4(2) . 1_555 ?
C14 N6 2.5(3) . 1_555 ?
C14 N13 2.5(3) . 1_555 ?
C14 N27 2.7(2) . 1_555 ?
C14 C16 3.5(3) . 7_544 ?
C14 C22 3.6(3) . 7_544 ?
C14 C24 3.6(3) . 5_646 ?
C14 C2 3.7(3) . 1_555 ?
C14 C9 3.8(3) . 1_555 ?
Zn15 N27 2.1(1) . 1_565 ?
Zn15 N11 2.1(1) . 1_555 ?
Zn15 Br21 2.27(2) . 1_555 ?
Zn15 Br20 2.63(2) . 1_555 ?
Zn15 C25 2.6(2) . 1_565 ?
Zn15 C8 3.0(3) . 1_555 ?
Zn15 C7 3.0(3) . 1_555 ?
Zn15 C24 3.2(2) . 1_565 ?
C16 C22 1.4(2) . 1_555 ?
C16 C12 1.4(2) . 1_555 ?
C16 C17 2.4(2) . 1_555 ?
C16 N26 2.4(2) . 1_555 ?
C16 C9 2.5(3) . 1_555 ?
C16 C23 2.7(2) . 1_555 ?
C16 N5 2.9(3) . 1_555 ?
C16 C10 3.4(3) . 7_545 ?
C16 C14 3.5(3) . 7_545 ?
C16 C19 3.6(3) . 7_545 ?
C16 N6 3.6(2) . 7_545 ?
C16 N13 3.7(4) . 1_555 ?
C16 Br29 3.8(2) . 8_554 ?
C17 C12 1.4(2) . 1_555 ?
C17 C23 1.4(2) . 1_555 ?
C17 C16 2.4(2) . 1_555 ?
C17 N26 2.4(2) . 1_555 ?
C17 C9 2.6(4) . 1_555 ?
C17 C22 2.7(3) . 1_555 ?
C17 N13 3.0(3) . 1_555 ?
C17 Br29 3.1(2) . 7_544 ?
C18 C14 1.4(2) . 1_555 ?
C18 C24 1.4(2) . 1_555 ?
C18 N27 2.4(2) . 1_555 ?
C18 C19 2.4(2) . 1_555 ?
C18 C10 2.5(3) . 1_555 ?
C18 C24 2.7(2) . 5_646 ?
C18 C18 2.8(4) . 5_646 ?
C18 C25 2.8(3) . 1_555 ?
C18 N6 2.9(3) . 1_555 ?
C18 N27 3.7(3) . 5_646 ?
C18 N13 3.7(3) . 1_555 ?
C19 C25 1.4(2) . 1_555 ?
C19 C14 1.4(2) . 1_555 ?
C19 N27 2.4(2) . 1_555 ?
C19 C18 2.4(2) . 1_555 ?
C19 C10 2.5(3) . 1_555 ?
C19 C24 2.8(3) . 1_555 ?
C19 N13 2.9(3) . 1_555 ?
C19 C22 3.5(3) . 7_544 ?
C19 C16 3.6(3) . 7_544 ?
C19 N6 3.7(3) . 1_555 ?
Br20 Zn15 2.63(2) . 1_555 ?
Br20 C2 3.5(2) . 5_656 ?
Br20 N27 3.5(2) . 1_565 ?
Br20 N6 3.6(1) . 5_656 ?
Br20 N5 3.7(1) . 5_656 ?
Br20 C24 3.7(2) . 1_565 ?
Br21 Zn15 2.27(2) . 1_555 ?
Br21 C25 3.1(2) . 1_565 ?
Br21 N27 3.3(2) . 1_565 ?
Br21 C7 3.6(2) . 7_554 ?
Br21 I31 3.62(3) . 1_554 ?
Br21 C3 3.7(2) . 7_554 ?
Br21 N11 3.8(1) . 1_555 ?
C22 N26 1.4(2) . 1_555 ?
C22 C16 1.4(2) . 1_555 ?
C22 C23 2.3(2) . 1_555 ?
C22 C12 2.4(2) . 1_555 ?
C22 Zn28 2.7(3) . 1_555 ?
C22 C17 2.7(3) . 1_555 ?
C22 C10 3.1(3) . 7_545 ?
C22 N13 3.1(2) . 7_545 ?
C22 C23 3.4(2) . 2_545 ?
C22 N26 3.5(3) . 2_545 ?
C22 C19 3.5(3) . 7_545 ?
C22 Br29 3.5(3) . 1_555 ?
C22 N6 3.5(3) . 7_545 ?
C22 C14 3.6(3) . 7_545 ?
C22 C9 3.6(3) . 7_545 ?
C22 C9 3.8(3) . 1_555 ?
C23 N26 1.4(2) . 1_555 ?
C23 C17 1.4(2) . 1_555 ?
C23 C22 2.3(2) . 1_555 ?
C23 C12 2.4(2) . 1_555 ?
C23 C16 2.7(2) . 1_555 ?
C23 Zn28 2.7(3) . 1_555 ?
C23 Br29 3.3(3) . 2_545 ?
C23 N26 3.4(3) . 2_545 ?
C23 C22 3.4(2) . 2_545 ?
C23 I30 3.8(2) . 1_545 ?
C24 N27 1.3(2) . 1_555 ?
C24 C18 1.4(2) . 1_555 ?
C24 C25 2.4(2) . 1_555 ?
C24 C14 2.4(2) . 1_555 ?
C24 C18 2.7(2) . 5_646 ?
C24 C19 2.8(3) . 1_555 ?
C24 Zn15 3.2(2) . 1_545 ?
C24 C24 3.3(5) . 5_646 ?
C24 C14 3.6(3) . 5_646 ?
C24 Br20 3.7(2) . 1_545 ?
C24 C10 3.8(3) . 1_555 ?
C25 N27 1.4(2) . 1_555 ?
C25 C19 1.4(2) . 1_555 ?
C25 C24 2.4(2) . 1_555 ?
C25 C14 2.4(2) . 1_555 ?
C25 Zn15 2.6(2) . 1_545 ?
C25 C18 2.8(3) . 1_555 ?
C25 Br21 3.1(2) . 1_545 ?
C25 C7 3.6(2) . 1_545 ?
C25 N11 3.7(2) . 1_545 ?
C25 C10 3.7(2) . 1_555 ?
N26 C22 1.4(2) . 1_555 ?
N26 C23 1.4(2) . 1_555 ?
N26 Zn28 1.81(8) . 1_555 ?
N26 C16 2.4(2) . 1_555 ?
N26 C17 2.4(2) . 1_555 ?
N26 C12 2.8(1) . 1_555 ?
N26 N26 2.8(2) . 2_545 ?
N26 Br29 3.1(1) . 2_545 ?
N26 C23 3.4(3) . 2_545 ?
N26 Br29 3.5(1) . 1_555 ?
N26 C22 3.5(3) . 2_545 ?
N26 C9 3.5(2) . 7_545 ?
N26 N13 3.5(2) . 7_545 ?
N26 N5 3.6(2) . 7_545 ?
N26 C10 3.8(2) . 7_545 ?
N27 C24 1.3(2) . 1_555 ?
N27 C25 1.4(2) . 1_555 ?
N27 Zn15 2.1(1) . 1_545 ?
N27 C18 2.4(2) . 1_555 ?
N27 C19 2.4(2) . 1_555 ?
N27 C14 2.7(2) . 1_555 ?
N27 Br21 3.3(2) . 1_545 ?
N27 N11 3.4(1) . 1_545 ?
N27 Br20 3.5(2) . 1_545 ?
N27 C18 3.7(3) . 5_646 ?
Zn28 N26 1.81(8) . 1_555 ?
Zn28 N26 1.81(8) . 2_545 ?
Zn28 Br29 2.28(2) . 1_555 ?
Zn28 Br29 2.28(2) . 2_545 ?
Zn28 C22 2.7(3) . 1_555 ?
Zn28 C22 2.7(3) . 2_545 ?
Zn28 C23 2.7(3) . 1_555 ?
Zn28 C23 2.7(3) . 2_545 ?
Br29 Zn28 2.28(2) . 1_555 ?
Br29 C17 3.1(2) . 7_545 ?
Br29 N26 3.1(1) . 2_545 ?
Br29 C23 3.3(3) . 2_545 ?
Br29 N26 3.5(1) . 1_555 ?
Br29 C22 3.5(3) . 1_555 ?
Br29 C12 3.6(3) . 7_545 ?
Br29 C16 3.8(2) . 8_555 ?
I30 I31 2.17(3) . 2_555 ?
I30 I31 2.86(3) . 1_555 ?
I30 I30 3.20(4) . 2_555 ?
I30 C23 3.8(2) . 1_565 ?
I31 I31 1.81(4) . 2_555 ?
I31 I30 2.17(3) . 2_555 ?
I31 I30 2.86(3) . 1_555 ?
I31 Br21 3.62(3) . 1_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 C1 30.9(5) 1_555 . 1_555 ?
C3 C4 C2 63(2) 1_555 . 1_555 ?
####################################################################### 
# 
# 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_ZnBr-Saddle_powder
_database_code_depnum_ccdc_archive 'CCDC 1420943'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

# CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         (ZnBr2)3(C18N6)2
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C36 Br6 N12 Zn3'
_chemical_formula_weight         1276.05
_chemical_melting_point          ?


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 'International Tables for Crystallography, Vol. C'
Br Br -2.1196 0.5849 'International Tables for Crystallography, Vol. C'
N N 0.0136 0.0070 'International Tables for Crystallography, Vol. C'
Zn Zn -0.3198 2.5638 'International Tables for Crystallography, Vol. C'

#===============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -x,y+1/2,-z+1/2
4 x+1/2,-y,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2

_cell_length_a                   29.515(1)
_cell_length_b                   12.8865(6)
_cell_length_c                   12.9224(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4914.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300
_cell_special_details            ?
_exptl_crystal_density_diffrn    1.6803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340.00
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  white


#===============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      300
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_detector                 'Imaging Plate'
_pd_meas_scan_method             fixed
_diffrn_radiation_wavelength     1.000000
_diffrn_radiation_monochromator  Si(111)
_pd_meas_number_of_points        4801
_pd_meas_2theta_range_min        2.0000
_pd_meas_2theta_range_max        50.0000
_pd_meas_2theta_range_inc        0.0100


#===============================================================================

# REFINEMENT DATA

_pd_proc_ls_special_details      
; ?
;
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_prof_R_factor        0.01025
_pd_proc_ls_prof_wR_factor       0.01336
_pd_proc_ls_prof_wR_expected     0.09873
_refine_ls_R_I_factor            0.04193
_refine_ls_R_Fsqd_factor         0.04061
_refine_ls_R_factor_all          0.03513
_refine_special_details          
; ?
;
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     303
_refine_ls_number_restraints     124
_refine_ls_number_constraints    28
_refine_ls_goodness_of_fit_all   0.1354
_refine_ls_shift/su_max          1.0E-6
_refine_ls_shift/su_mean         ?
_pd_proc_2theta_range_min        2.0000
_pd_proc_2theta_range_max        50.0000
_pd_proc_2theta_range_inc        0.0100
_pd_proc_wavelength              1.0000
_pd_block_diffractogram_id       ZnBr-saddle
_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    DASH
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
N1 -0.606(3) 0.347(8) 0.207(9) 1 8 e Uiso 0.0416(5) N
C2 -0.589(4) 0.35(1) 0.11(1) 1 8 e Uiso 0.0416(5) C
C3 -0.617(2) 0.25(1) 0.247(6) 1 8 e Uiso 0.0416(5) C
C4 -0.578(5) 0.456(8) 0.06(1) 1 8 e Uiso 0.0416(5) C
N5 -0.582(2) 0.27(1) 0.053(5) 1 8 e Uiso 0.0416(5) N
C6 -0.650(2) 0.25(2) 0.338(6) 1 8 e Uiso 0.0416(5) C
N7 -0.611(3) 0.165(7) 0.190(9) 1 8 e Uiso 0.0416(5) N
C8 -0.604(3) 0.54(1) 0.087(9) 1 8 e Uiso 0.0416(5) C
C9 -0.549(4) 0.459(8) -0.024(9) 1 8 e Uiso 0.0416(5) C
C10 -0.594(4) 0.17(1) 0.09(1) 1 8 e Uiso 0.0416(5) C
C11 -0.658(4) 0.34(1) 0.39(1) 1 8 e Uiso 0.0416(5) C
C12 -0.668(5) 0.16(1) 0.37(1) 1 8 e Uiso 0.0416(5) C
C13 -0.601(4) 0.63(1) 0.02(1) 1 8 e Uiso 0.0416(5) C
C14 -0.548(4) 0.55(1) -0.085(7) 1 8 e Uiso 0.0416(5) C
C15 -0.586(4) 0.07(1) 0.028(8) 1 8 e Uiso 0.0416(5) C
C16 -0.686(5) 0.33(1) 0.48(1) 1 8 e Uiso 0.0416(5) C
C17 -0.695(4) 0.15(1) 0.46(1) 1 8 e Uiso 0.0416(5) C
N18 -0.573(4) 0.632(7) -0.059(7) 1 8 e Uiso 0.0416(5) N
C19 -0.558(3) 0.079(7) -0.060(8) 1 8 e Uiso 0.0416(5) C
C20 -0.605(4) -0.02(1) 0.058(9) 1 8 e Uiso 0.0416(5) C
N21 -0.704(2) 0.24(2) 0.515(4) 1 8 e Uiso 0.0416(5) N
Zn22 -0.5717(3) 0.754(2) -0.1545(7) 1 8 e Uiso 0.0416(5) Zn
C23 -0.550(3) -0.012(9) -0.116(7) 1 8 e Uiso 0.0416(5) C
C24 -0.595(4) -0.11(1) 0.000(9) 1 8 e Uiso 0.0416(5) C
Zn25 -0.75 0.25 0.618(2) 1 4 c Uiso 0.0416(5) Zn
Br26 -0.5067(2) 0.747(1) -0.2708(6) 1 8 e Uiso 0.0416(5) Br
Br27 -0.6448(2) 0.7754(7) -0.2369(6) 1 8 e Uiso 0.0416(5) Br
N28 -0.567(3) -0.104(7) -0.084(6) 1 8 e Uiso 0.0416(5) N
Br29 -0.7449(6) 0.4223(5) 0.6869(6) 1 8 e Uiso 0.0416(5) Br

#===============================================================================

# GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.4(1) . 1_555 ?
N1 C3 1.4(1) . 1_555 ?
N1 N7 2.36(7) . 1_555 ?
N1 N5 2.4(1) . 1_555 ?
N1 C6 2.5(2) . 1_555 ?
N1 C4 2.5(2) . 1_555 ?
N1 C10 2.7(2) . 1_555 ?
N1 C11 2.8(2) . 1_555 ?
N1 C8 3.0(2) . 1_555 ?
C2 N5 1.4(1) . 1_555 ?
C2 N1 1.4(1) . 1_555 ?
C2 C4 1.50(9) . 1_555 ?
C2 C3 2.4(1) . 1_555 ?
C2 C10 2.36(8) . 1_555 ?
C2 C9 2.5(2) . 1_555 ?
C2 C8 2.5(2) . 1_555 ?
C2 N7 2.7(2) . 1_555 ?
C3 N7 1.4(1) . 1_555 ?
C3 N1 1.4(1) . 1_555 ?
C3 C6 1.51(7) . 1_555 ?
C3 C2 2.4(1) . 1_555 ?
C3 C10 2.4(1) . 1_555 ?
C3 C11 2.5(2) . 1_555 ?
C3 C12 2.5(2) . 1_555 ?
C3 N5 2.7(1) . 1_555 ?
C4 C8 1.4(1) . 1_555 ?
C4 C9 1.4(1) . 1_555 ?
C4 C2 1.50(9) . 1_555 ?
C4 C13 2.4(2) . 1_555 ?
C4 C14 2.4(2) . 1_555 ?
C4 N5 2.5(2) . 1_555 ?
C4 N1 2.5(2) . 1_555 ?
C4 N18 2.8(1) . 1_555 ?
N5 C2 1.4(1) . 1_555 ?
N5 C10 1.4(1) . 1_555 ?
N5 N7 2.4(1) . 1_555 ?
N5 N1 2.4(1) . 1_555 ?
N5 C4 2.5(2) . 1_555 ?
N5 C15 2.5(2) . 1_555 ?
N5 C3 2.7(1) . 1_555 ?
N5 C9 2.9(2) . 1_555 ?
N5 C19 2.9(1) . 1_555 ?
C6 C12 1.4(1) . 1_555 ?
C6 C11 1.4(1) . 1_555 ?
C6 C3 1.51(7) . 1_555 ?
C6 C16 2.4(1) . 1_555 ?
C6 C17 2.4(1) . 1_555 ?
C6 N1 2.5(2) . 1_555 ?
C6 N7 2.5(2) . 1_555 ?
C6 N21 2.80(9) . 1_555 ?
N7 C3 1.4(1) . 1_555 ?
N7 C10 1.4(1) . 1_555 ?
N7 N5 2.4(1) . 1_555 ?
N7 N1 2.36(7) . 1_555 ?
N7 C6 2.5(2) . 1_555 ?
N7 C15 2.5(1) . 1_555 ?
N7 C2 2.7(2) . 1_555 ?
N7 C12 2.9(2) . 1_555 ?
N7 C20 2.9(2) . 1_555 ?
C8 C13 1.4(1) . 1_555 ?
C8 C4 1.4(1) . 1_555 ?
C8 N18 2.4(1) . 1_555 ?
C8 C9 2.4(1) . 1_555 ?
C8 C2 2.5(2) . 1_555 ?
C8 C14 2.8(2) . 1_555 ?
C8 N1 3.0(2) . 1_555 ?
C9 C14 1.4(1) . 1_555 ?
C9 C4 1.4(1) . 1_555 ?
C9 N18 2.4(1) . 1_555 ?
C9 C8 2.4(1) . 1_555 ?
C9 C2 2.5(2) . 1_555 ?
C9 C13 2.8(2) . 1_555 ?
C9 N5 2.9(2) . 1_555 ?
C10 N5 1.4(1) . 1_555 ?
C10 N7 1.4(1) . 1_555 ?
C10 C15 1.5(1) . 1_555 ?
C10 C2 2.36(8) . 1_555 ?
C10 C3 2.4(1) . 1_555 ?
C10 C19 2.5(2) . 1_555 ?
C10 C20 2.5(2) . 1_555 ?
C10 N1 2.7(2) . 1_555 ?
C10 C16 3.1(2) . 7_554 ?
C11 C6 1.4(1) . 1_555 ?
C11 C16 1.4(1) . 1_555 ?
C11 C12 2.4(1) . 1_555 ?
C11 N21 2.4(2) . 1_555 ?
C11 C3 2.5(2) . 1_555 ?
C11 C17 2.8(2) . 1_555 ?
C11 N1 2.8(2) . 1_555 ?
C11 C15 3.0(1) . 7_555 ?
C12 C6 1.4(1) . 1_555 ?
C12 C17 1.4(1) . 1_555 ?
C12 C11 2.4(1) . 1_555 ?
C12 N21 2.4(1) . 1_555 ?
C12 C3 2.5(2) . 1_555 ?
C12 C16 2.7(2) . 1_555 ?
C12 N7 2.9(2) . 1_555 ?
C13 N18 1.4(1) . 1_555 ?
C13 C8 1.4(1) . 1_555 ?
C13 C14 2.4(1) . 1_555 ?
C13 C4 2.4(2) . 1_555 ?
C13 C9 2.8(2) . 1_555 ?
C13 Zn22 2.9(2) . 1_555 ?
C14 N18 1.3(1) . 1_555 ?
C14 C9 1.4(1) . 1_555 ?
C14 C13 2.4(1) . 1_555 ?
C14 C4 2.4(2) . 1_555 ?
C14 C8 2.8(2) . 1_555 ?
C14 Zn22 2.9(1) . 1_555 ?
C15 C20 1.4(1) . 1_555 ?
C15 C19 1.4(1) . 1_555 ?
C15 C10 1.5(1) . 1_555 ?
C15 C23 2.4(1) . 1_555 ?
C15 C24 2.4(2) . 1_555 ?
C15 N5 2.5(2) . 1_555 ?
C15 N7 2.5(1) . 1_555 ?
C15 N28 2.8(2) . 1_555 ?
C15 C11 3.0(1) . 7_554 ?
C16 N21 1.4(2) . 1_555 ?
C16 C11 1.4(1) . 1_555 ?
C16 C17 2.36(8) . 1_555 ?
C16 C6 2.4(1) . 1_555 ?
C16 C12 2.7(2) . 1_555 ?
C16 Zn25 2.8(2) . 1_555 ?
C16 C10 3.1(2) . 7_555 ?
C17 N21 1.4(2) . 1_555 ?
C17 C12 1.4(1) . 1_555 ?
C17 C16 2.36(8) . 1_555 ?
C17 C6 2.4(1) . 1_555 ?
C17 C11 2.8(2) . 1_555 ?
C17 Zn25 2.9(2) . 1_555 ?
N18 C14 1.3(1) . 1_555 ?
N18 C13 1.4(1) . 1_555 ?
N18 Zn22 2.00(8) . 1_555 ?
N18 C9 2.4(1) . 1_555 ?
N18 C8 2.4(1) . 1_555 ?
N18 C4 2.8(1) . 1_555 ?
C19 C23 1.4(1) . 1_555 ?
C19 C15 1.4(1) . 1_555 ?
C19 N28 2.4(1) . 1_555 ?
C19 C20 2.4(1) . 1_555 ?
C19 C10 2.5(2) . 1_555 ?
C19 C24 2.8(2) . 1_555 ?
C19 N5 2.9(1) . 1_555 ?
C20 C15 1.4(1) . 1_555 ?
C20 C24 1.4(1) . 1_555 ?
C20 N28 2.4(1) . 1_555 ?
C20 C19 2.4(1) . 1_555 ?
C20 C10 2.5(2) . 1_555 ?
C20 C23 2.8(1) . 1_555 ?
C20 N7 2.9(2) . 1_555 ?
N21 C16 1.4(2) . 1_555 ?
N21 C17 1.4(2) . 1_555 ?
N21 Zn25 1.91(4) . 1_555 ?
N21 C12 2.4(1) . 1_555 ?
N21 C11 2.4(2) . 1_555 ?
N21 N21 2.7(1) . 2_355 ?
N21 C6 2.80(9) . 1_555 ?
Zn22 N18 2.00(8) . 1_555 ?
Zn22 N28 2.05(8) . 1_565 ?
Zn22 Br27 2.420(9) . 1_555 ?
Zn22 Br26 2.44(1) . 1_555 ?
Zn22 C24 2.7(2) . 1_565 ?
Zn22 C14 2.9(1) . 1_555 ?
Zn22 C13 2.9(2) . 1_555 ?
C23 N28 1.3(1) . 1_555 ?
C23 C19 1.4(1) . 1_555 ?
C23 C24 2.4(1) . 1_555 ?
C23 C15 2.4(1) . 1_555 ?
C23 C20 2.8(1) . 1_555 ?
C24 N28 1.4(1) . 1_555 ?
C24 C20 1.4(1) . 1_555 ?
C24 C23 2.4(1) . 1_555 ?
C24 C15 2.4(2) . 1_555 ?
C24 Zn22 2.7(2) . 1_545 ?
C24 C19 2.8(2) . 1_555 ?
Zn25 N21 1.91(4) . 1_555 ?
Zn25 N21 1.91(4) . 2_355 ?
Zn25 Br29 2.395(9) . 1_555 ?
Zn25 Br29 2.395(9) . 2_355 ?
Zn25 C16 2.8(2) . 1_555 ?
Zn25 C16 2.8(2) . 2_355 ?
Zn25 C17 2.9(2) . 1_555 ?
Zn25 C17 2.9(2) . 2_355 ?
Br26 Zn22 2.44(1) . 1_555 ?
Br27 Zn22 2.420(9) . 1_555 ?
N28 C23 1.3(1) . 1_555 ?
N28 C24 1.4(1) . 1_555 ?
N28 Zn22 2.05(8) . 1_545 ?
N28 C19 2.4(1) . 1_555 ?
N28 C20 2.4(1) . 1_555 ?
N28 C15 2.8(2) . 1_555 ?
Br29 Zn25 2.395(9) . 1_555 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 N1 10(3) 1_555 . 1_555 ?
C3 C4 C2 18(9) 1_555 . 1_555 ?
####################################################################### 
# 
# 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_Br2_ZnBrSD_powder
_database_code_depnum_ccdc_archive 'CCDC 1420944'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

#  CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         (ZnBr2)3(C18N6)2(Br2)0.99
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C36 Br7.98 N12 Zn3'
_chemical_formula_weight         1433.925
_chemical_melting_point          ?


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 'International Tables for Crystallography, Vol. C'
Br Br -2.1196 0.5849 'International Tables for Crystallography, Vol. C'
N N 0.0136 0.0070 'International Tables for Crystallography, Vol. C'
Zn Zn -0.3198 2.5638 'International Tables for Crystallography, Vol. C'

#===============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   29.337(1)
_cell_length_b                   12.8766(8)
_cell_length_c                   12.8601(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.952(4)
_cell_angle_gamma                90
_cell_volume                     4857.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    300
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.9608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2676.65


_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  yellow



#===============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
; ?
;


_diffrn_ambient_temperature      300
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_detector                 'Imaging Plate'
_pd_meas_scan_method             fixed
_diffrn_radiation_wavelength     1.000000
_diffrn_radiation_monochromator  Si(111)

_pd_meas_number_of_points        3781
_pd_meas_2theta_range_min        2.2000
_pd_meas_2theta_range_max        40.0000
_pd_meas_2theta_range_inc        0.0100

#===============================================================================

# REFINEMENT DATA


_pd_proc_ls_special_details      
; ?
;



_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_prof_R_factor        0.01431
_pd_proc_ls_prof_wR_factor       0.02098
_pd_proc_ls_prof_wR_expected     0.05964
_refine_ls_R_I_factor            0.02418
_refine_ls_R_Fsqd_factor         0.01391
_refine_ls_R_factor_all          0.01287
_refine_special_details          
; ?
;
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
_refine_ls_extinction_method     none
_refine_ls_number_parameters     346
_refine_ls_number_restraints     245
_refine_ls_number_constraints    60
_refine_ls_goodness_of_fit_all   0.3517
_refine_ls_shift/su_max          1.0E-6
_refine_ls_shift/su_mean         ?

_pd_proc_2theta_range_min        2.2000
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_inc        0.0100
_pd_proc_wavelength              1.0000
_pd_block_diffractogram_id       Br@ZnBr-saddle


_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    DASH
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Zn1 0.249(2) 0.133(2) -0.263(4) 1 4 e Uiso 0.018(6) Zn
Br2 0.253(1) 0.043(3) -0.103(3) 1 4 e Uiso 0.041(5) Br
Br3 0.245(1) 0.075(3) -0.441(3) 1 4 e Uiso 0.041(5) Br
N4 0.20(1) 0.25(2) -0.25(3) 1 4 e Uiso 0.018(6) N
N5 0.30(1) 0.24(2) -0.26(3) 1 4 e Uiso 0.018(6) N
C6 0.18(1) 0.28(4) -0.33(3) 1 4 e Uiso 0.018(6) C
C7 0.19(1) 0.30(4) -0.16(3) 1 4 e Uiso 0.018(6) C
C8 0.32(1) 0.28(3) -0.35(3) 1 4 e Uiso 0.018(6) C
C9 0.32(1) 0.29(3) -0.17(3) 1 4 e Uiso 0.018(6) C
C10 0.15(1) 0.37(4) -0.34(3) 1 4 e Uiso 0.018(6) C
C11 0.17(2) 0.39(4) -0.16(4) 1 4 e Uiso 0.018(6) C
C12 0.35(1) 0.38(4) -0.36(3) 1 4 e Uiso 0.018(6) C
C13 0.34(1) 0.39(4) -0.17(3) 1 4 e Uiso 0.018(6) C
C14 0.15(1) 0.43(3) -0.25(4) 1 4 e Uiso 0.018(6) C
C15 0.36(1) 0.43(3) -0.27(4) 1 4 e Uiso 0.018(6) C
C16 0.11(1) 0.51(3) -0.25(6) 1 4 e Uiso 0.018(6) C
C17 0.39(2) 0.52(3) -0.27(5) 1 4 e Uiso 0.018(6) C
N18 0.10(1) 0.56(4) -0.34(3) 1 4 e Uiso 0.018(6) N
N19 0.10(1) 0.55(4) -0.16(3) 1 4 e Uiso 0.018(6) N
N20 0.39(1) 0.57(4) -0.36(3) 1 4 e Uiso 0.018(6) N
N21 0.39(1) 0.57(3) -0.18(3) 1 4 e Uiso 0.018(6) N
C22 0.08(2) 0.65(5) -0.34(4) 1 4 e Uiso 0.018(6) C
C23 0.08(2) 0.65(5) -0.16(4) 1 4 e Uiso 0.018(6) C
C24 0.41(2) 0.67(5) -0.35(4) 1 4 e Uiso 0.018(6) C
C25 0.41(1) 0.67(5) -0.18(4) 1 4 e Uiso 0.018(6) C
N26 0.07(1) 0.70(2) -0.25(4) 1 4 e Uiso 0.018(6) N
C27 0.07(2) 0.70(4) -0.44(4) 1 4 e Uiso 0.018(6) C
C28 0.08(2) 0.71(4) -0.06(3) 1 4 e Uiso 0.018(6) C
N29 0.41(1) 0.72(2) -0.26(4) 1 4 e Uiso 0.018(6) N
C30 0.43(1) 0.72(4) -0.45(3) 1 4 e Uiso 0.018(6) C
C31 0.42(1) 0.71(4) -0.07(3) 1 4 e Uiso 0.018(6) C
C32 0.10(1) 0.68(3) -0.53(5) 1 4 e Uiso 0.018(6) C
C33 0.05(1) 0.79(4) -0.44(4) 1 4 e Uiso 0.018(6) C
C34 0.05(1) 0.79(3) -0.06(3) 1 4 e Uiso 0.018(6) C
C35 0.11(1) 0.69(3) 0.02(4) 1 4 e Uiso 0.018(6) C
C36 0.42(1) 0.67(3) -0.54(4) 1 4 e Uiso 0.018(6) C
C37 0.44(1) 0.82(4) -0.44(3) 1 4 e Uiso 0.018(6) C
C38 0.45(1) 0.80(4) -0.07(3) 1 4 e Uiso 0.018(6) C
C39 0.41(1) 0.67(3) 0.02(4) 1 4 e Uiso 0.018(6) C
C40 0.10(1) 0.74(4) -0.61(3) 1 4 e Uiso 0.018(6) C
C41 0.05(1) 0.85(3) -0.53(4) 1 4 e Uiso 0.018(6) C
C42 0.05(1) 0.86(3) 0.03(4) 1 4 e Uiso 0.018(6) C
C43 0.11(1) 0.76(3) 0.11(3) 1 4 e Uiso 0.018(6) C
C44 0.42(1) 0.73(3) -0.63(3) 1 4 e Uiso 0.018(6) C
C45 0.45(1) 0.88(3) -0.53(4) 1 4 e Uiso 0.018(6) C
C46 0.46(1) 0.85(3) 0.03(4) 1 4 e Uiso 0.018(6) C
C47 0.41(1) 0.72(3) 0.11(3) 1 4 e Uiso 0.018(6) C
N48 0.07(1) 0.83(3) -0.61(3) 1 4 e Uiso 0.018(6) N
N49 0.08(1) 0.84(3) 0.11(2) 1 4 e Uiso 0.018(6) N
N50 0.435(9) 0.83(3) -0.63(2) 1 4 e Uiso 0.018(6) N
N51 0.44(1) 0.81(3) 0.12(2) 1 4 e Uiso 0.018(6) N
Zn52 0.071(2) 0.919(4) 0.261(4) 1 4 e Uiso 0.018(6) Zn
Zn53 0.430(2) 0.900(4) 0.253(4) 1 4 e Uiso 0.018(6) Zn
Br54 0.004(1) 1.024(5) 0.239(4) 1 4 e Uiso 0.041(5) Br
Br55 0.143(1) 1.006(4) 0.261(3) 1 4 e Uiso 0.041(5) Br
Br56 0.490(1) 1.018(4) 0.245(3) 1 4 e Uiso 0.041(5) Br
Br57 0.357(1) 0.990(3) 0.230(4) 1 4 e Uiso 0.041(5) Br
Br58 -0.270(3) -0.659(7) 0.76(1) 0.4496 4 e Uiso 0.21(3) Br
Br59 -0.216(7) -0.78(1) 0.74(1) 0.4496 4 e Uiso 0.21(3) Br
Br60 -0.231(4) 0.209(9) 0.633(8) 0.5384 4 e Uiso 0.21(3) Br
Br61 -0.212(5) 0.187(9) 0.812(7) 0.5384 4 e Uiso 0.21(3) Br

#===============================================================================

# GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.1(3) . 1_555 ?
Zn1 N5 2.2(3) . 1_555 ?
Zn1 Br2 2.37(6) . 1_555 ?
Zn1 Br3 2.40(6) . 1_555 ?
Zn1 C6 3.0(6) . 1_555 ?
Zn1 C7 3.0(6) . 1_555 ?
Zn1 C8 3.1(5) . 1_555 ?
Zn1 C9 3.1(5) . 1_555 ?
Br2 Zn1 2.37(6) . 1_555 ?
Br3 Zn1 2.40(6) . 1_555 ?
N4 C6 1.3(4) . 1_555 ?
N4 C7 1.4(4) . 1_555 ?
N4 Zn1 2.1(3) . 1_555 ?
N4 C10 2.3(4) . 1_555 ?
N4 C11 2.4(4) . 1_555 ?
N4 C14 2.8(5) . 1_555 ?
N5 C9 1.4(3) . 1_555 ?
N5 C8 1.4(4) . 1_555 ?
N5 Zn1 2.2(3) . 1_555 ?
N5 C13 2.4(4) . 1_555 ?
N5 C12 2.4(4) . 1_555 ?
N5 C15 2.8(5) . 1_555 ?
C6 N4 1.3(4) . 1_555 ?
C6 C10 1.4(5) . 1_555 ?
C6 C7 2.3(5) . 1_555 ?
C6 C14 2.4(5) . 1_555 ?
C6 C11 2.7(5) . 1_555 ?
C6 C25 2.9(5) . 2_544 ?
C6 Zn1 3.0(6) . 1_555 ?
C7 N4 1.4(4) . 1_555 ?
C7 C11 1.4(4) . 1_555 ?
C7 C6 2.3(5) . 1_555 ?
C7 C14 2.4(4) . 1_555 ?
C7 C10 2.7(5) . 1_555 ?
C7 Zn1 3.0(6) . 1_555 ?
C8 N5 1.4(4) . 1_555 ?
C8 C12 1.4(4) . 1_555 ?
C8 C9 2.3(5) . 1_555 ?
C8 C15 2.4(4) . 1_555 ?
C8 C13 2.7(5) . 1_555 ?
C8 Zn1 3.1(5) . 1_555 ?
C9 N5 1.4(3) . 1_555 ?
C9 C13 1.4(5) . 1_555 ?
C9 C8 2.3(5) . 1_555 ?
C9 C15 2.4(5) . 1_555 ?
C9 C12 2.8(5) . 1_555 ?
C9 Zn1 3.1(5) . 1_555 ?
C10 C6 1.4(5) . 1_555 ?
C10 C14 1.4(4) . 1_555 ?
C10 N4 2.3(4) . 1_555 ?
C10 C11 2.4(5) . 1_555 ?
C10 C16 2.5(8) . 1_555 ?
C10 C7 2.7(5) . 1_555 ?
C10 N18 2.8(6) . 1_555 ?
C10 N29 3.1(5) . 2_544 ?
C11 C14 1.4(5) . 1_555 ?
C11 C7 1.4(4) . 1_555 ?
C11 C10 2.4(5) . 1_555 ?
C11 N4 2.4(4) . 1_555 ?
C11 C16 2.5(8) . 1_555 ?
C11 C6 2.7(5) . 1_555 ?
C11 N19 2.9(7) . 1_555 ?
C12 C15 1.4(4) . 1_555 ?
C12 C8 1.4(4) . 1_555 ?
C12 C13 2.4(5) . 1_555 ?
C12 N5 2.4(4) . 1_555 ?
C12 C17 2.5(7) . 1_555 ?
C12 C9 2.8(5) . 1_555 ?
C12 N20 2.9(6) . 1_555 ?
C13 C15 1.4(5) . 1_555 ?
C13 C9 1.4(5) . 1_555 ?
C13 C12 2.4(5) . 1_555 ?
C13 N5 2.4(4) . 1_555 ?
C13 C17 2.5(7) . 1_555 ?
C13 C8 2.7(5) . 1_555 ?
C13 N21 2.8(6) . 1_555 ?
C14 C10 1.4(4) . 1_555 ?
C14 C11 1.4(5) . 1_555 ?
C14 C16 1.5(5) . 1_555 ?
C14 C6 2.4(5) . 1_555 ?
C14 C7 2.4(4) . 1_555 ?
C14 N18 2.4(7) . 1_555 ?
C14 N19 2.5(7) . 1_555 ?
C14 N4 2.8(5) . 1_555 ?
C15 C12 1.4(4) . 1_555 ?
C15 C13 1.4(5) . 1_555 ?
C15 C17 1.5(6) . 1_555 ?
C15 C8 2.4(4) . 1_555 ?
C15 C9 2.4(5) . 1_555 ?
C15 N21 2.4(7) . 1_555 ?
C15 N20 2.5(6) . 1_555 ?
C15 N5 2.8(5) . 1_555 ?
C16 N18 1.3(5) . 1_555 ?
C16 N19 1.3(4) . 1_555 ?
C16 C14 1.5(5) . 1_555 ?
C16 C22 2.3(5) . 1_555 ?
C16 C23 2.3(5) . 1_555 ?
C16 C10 2.5(8) . 1_555 ?
C16 C11 2.5(8) . 1_555 ?
C16 N26 2.7(5) . 1_555 ?
C17 N21 1.3(5) . 1_555 ?
C17 N20 1.4(4) . 1_555 ?
C17 C15 1.5(6) . 1_555 ?
C17 C25 2.3(6) . 1_555 ?
C17 C24 2.3(4) . 1_555 ?
C17 C13 2.5(7) . 1_555 ?
C17 C12 2.5(7) . 1_555 ?
C17 N29 2.7(5) . 1_555 ?
N18 C22 1.3(5) . 1_555 ?
N18 C16 1.3(5) . 1_555 ?
N18 N19 2.3(4) . 1_555 ?
N18 N26 2.3(4) . 1_555 ?
N18 C27 2.4(7) . 1_555 ?
N18 C14 2.4(7) . 1_555 ?
N18 C23 2.7(5) . 1_555 ?
N18 C32 2.8(7) . 1_555 ?
N18 C10 2.8(6) . 1_555 ?
N19 C16 1.3(4) . 1_555 ?
N19 C23 1.4(4) . 1_555 ?
N19 N18 2.3(4) . 1_555 ?
N19 N26 2.4(4) . 1_555 ?
N19 C14 2.5(7) . 1_555 ?
N19 C28 2.5(7) . 1_555 ?
N19 C22 2.7(5) . 1_555 ?
N19 C11 2.9(7) . 1_555 ?
N19 C35 2.9(7) . 1_555 ?
N20 C17 1.4(4) . 1_555 ?
N20 C24 1.4(4) . 1_555 ?
N20 N21 2.3(4) . 1_555 ?
N20 N29 2.4(4) . 1_555 ?
N20 C30 2.4(7) . 1_555 ?
N20 C15 2.5(6) . 1_555 ?
N20 C25 2.7(5) . 1_555 ?
N20 C36 2.8(7) . 1_555 ?
N20 C12 2.9(6) . 1_555 ?
N21 C17 1.3(5) . 1_555 ?
N21 C25 1.4(5) . 1_555 ?
N21 N20 2.3(4) . 1_555 ?
N21 N29 2.3(4) . 1_555 ?
N21 C15 2.4(7) . 1_555 ?
N21 C31 2.4(7) . 1_555 ?
N21 C24 2.7(5) . 1_555 ?
N21 C13 2.8(6) . 1_555 ?
N21 C39 2.8(7) . 1_555 ?
C22 N18 1.3(5) . 1_555 ?
C22 N26 1.4(4) . 1_555 ?
C22 C27 1.5(5) . 1_555 ?
C22 C16 2.3(5) . 1_555 ?
C22 C23 2.3(5) . 1_555 ?
C22 C33 2.5(9) . 1_555 ?
C22 C32 2.5(8) . 1_555 ?
C22 N19 2.7(5) . 1_555 ?
C23 N26 1.3(5) . 1_555 ?
C23 N19 1.4(4) . 1_555 ?
C23 C28 1.5(4) . 1_555 ?
C23 C22 2.3(5) . 1_555 ?
C23 C16 2.3(5) . 1_555 ?
C23 C35 2.5(8) . 1_555 ?
C23 C34 2.5(7) . 1_555 ?
C23 N18 2.7(5) . 1_555 ?
C24 N29 1.4(5) . 1_555 ?
C24 N20 1.4(4) . 1_555 ?
C24 C30 1.5(5) . 1_555 ?
C24 C25 2.3(6) . 1_555 ?
C24 C17 2.3(4) . 1_555 ?
C24 C37 2.5(7) . 1_555 ?
C24 C36 2.5(8) . 1_555 ?
C24 N21 2.7(5) . 1_555 ?
C25 N29 1.3(4) . 1_555 ?
C25 N21 1.4(5) . 1_555 ?
C25 C31 1.5(4) . 1_555 ?
C25 C24 2.3(6) . 1_555 ?
C25 C17 2.3(6) . 1_555 ?
C25 C39 2.5(7) . 1_555 ?
C25 C38 2.5(7) . 1_555 ?
C25 N20 2.7(5) . 1_555 ?
C25 C6 2.9(5) . 2_554 ?
N26 C23 1.3(5) . 1_555 ?
N26 C22 1.4(4) . 1_555 ?
N26 N18 2.3(4) . 1_555 ?
N26 N19 2.4(4) . 1_555 ?
N26 C28 2.5(7) . 1_555 ?
N26 C27 2.5(8) . 1_555 ?
N26 C16 2.7(5) . 1_555 ?
N26 C33 2.9(7) . 1_555 ?
N26 C34 2.9(6) . 1_555 ?
C27 C33 1.4(4) . 1_555 ?
C27 C32 1.4(5) . 1_555 ?
C27 C22 1.5(5) . 1_555 ?
C27 C41 2.3(5) . 1_555 ?
C27 C40 2.4(5) . 1_555 ?
C27 N18 2.4(7) . 1_555 ?
C27 N26 2.5(8) . 1_555 ?
C27 N48 2.7(5) . 1_555 ?
C28 C35 1.4(4) . 1_555 ?
C28 C34 1.4(4) . 1_555 ?
C28 C23 1.5(4) . 1_555 ?
C28 C43 2.4(5) . 1_555 ?
C28 C42 2.4(5) . 1_555 ?
C28 N26 2.5(7) . 1_555 ?
C28 N19 2.5(7) . 1_555 ?
C28 N49 2.8(5) . 1_555 ?
N29 C25 1.3(4) . 1_555 ?
N29 C24 1.4(5) . 1_555 ?
N29 N21 2.3(4) . 1_555 ?
N29 N20 2.4(4) . 1_555 ?
N29 C30 2.4(7) . 1_555 ?
N29 C31 2.5(6) . 1_555 ?
N29 C17 2.7(5) . 1_555 ?
N29 C37 2.8(6) . 1_555 ?
N29 C38 2.9(6) . 1_555 ?
N29 C10 3.1(5) . 2_554 ?
C30 C37 1.4(5) . 1_555 ?
C30 C36 1.4(4) . 1_555 ?
C30 C24 1.5(5) . 1_555 ?
C30 C44 2.4(5) . 1_555 ?
C30 C45 2.4(4) . 1_555 ?
C30 N29 2.4(7) . 1_555 ?
C30 N20 2.4(7) . 1_555 ?
C30 N50 2.7(4) . 1_555 ?
C31 C39 1.4(4) . 1_555 ?
C31 C38 1.4(5) . 1_555 ?
C31 C25 1.5(4) . 1_555 ?
C31 C47 2.4(5) . 1_555 ?
C31 C46 2.4(5) . 1_555 ?
C31 N21 2.4(7) . 1_555 ?
C31 N29 2.5(6) . 1_555 ?
C31 N51 2.8(4) . 1_555 ?
C32 C40 1.4(5) . 1_555 ?
C32 C27 1.4(5) . 1_555 ?
C32 N48 2.4(3) . 1_555 ?
C32 C33 2.4(4) . 1_555 ?
C32 C22 2.5(8) . 1_555 ?
C32 C41 2.8(5) . 1_555 ?
C32 N18 2.8(7) . 1_555 ?
C33 C41 1.4(5) . 1_555 ?
C33 C27 1.4(4) . 1_555 ?
C33 N48 2.4(4) . 1_555 ?
C33 C32 2.4(4) . 1_555 ?
C33 C22 2.5(9) . 1_555 ?
C33 C40 2.8(6) . 1_555 ?
C33 N26 2.9(7) . 1_555 ?
C34 C42 1.4(4) . 1_555 ?
C34 C28 1.4(4) . 1_555 ?
C34 C35 2.4(5) . 1_555 ?
C34 N49 2.4(4) . 1_555 ?
C34 C23 2.5(7) . 1_555 ?
C34 C43 2.8(4) . 1_555 ?
C34 N26 2.9(6) . 1_555 ?
C35 C28 1.4(4) . 1_555 ?
C35 C43 1.4(4) . 1_555 ?
C35 C34 2.4(5) . 1_555 ?
C35 N49 2.4(4) . 1_555 ?
C35 C23 2.5(8) . 1_555 ?
C35 C42 2.8(5) . 1_555 ?
C35 N19 2.9(7) . 1_555 ?
C36 C44 1.4(4) . 1_555 ?
C36 C30 1.4(4) . 1_555 ?
C36 N50 2.4(4) . 1_555 ?
C36 C37 2.4(5) . 1_555 ?
C36 C24 2.5(8) . 1_555 ?
C36 C45 2.7(5) . 1_555 ?
C36 N20 2.8(7) . 1_555 ?
C37 C45 1.4(4) . 1_555 ?
C37 C30 1.4(5) . 1_555 ?
C37 N50 2.4(4) . 1_555 ?
C37 C36 2.4(5) . 1_555 ?
C37 C24 2.5(7) . 1_555 ?
C37 C44 2.7(5) . 1_555 ?
C37 N29 2.8(6) . 1_555 ?
C38 C31 1.4(5) . 1_555 ?
C38 C46 1.4(5) . 1_555 ?
C38 C39 2.4(4) . 1_555 ?
C38 N51 2.4(4) . 1_555 ?
C38 C25 2.5(7) . 1_555 ?
C38 C47 2.8(5) . 1_555 ?
C38 N29 2.9(6) . 1_555 ?
C39 C47 1.4(5) . 1_555 ?
C39 C31 1.4(4) . 1_555 ?
C39 N51 2.4(4) . 1_555 ?
C39 C38 2.4(4) . 1_555 ?
C39 C25 2.5(7) . 1_555 ?
C39 C46 2.7(5) . 1_555 ?
C39 N21 2.8(7) . 1_555 ?
C40 N48 1.4(4) . 1_555 ?
C40 C32 1.4(5) . 1_555 ?
C40 C41 2.4(4) . 1_555 ?
C40 C27 2.4(5) . 1_555 ?
C40 C33 2.8(6) . 1_555 ?
C40 Zn52 3.0(6) . 1_554 ?
C41 C33 1.4(5) . 1_555 ?
C41 N48 1.4(4) . 1_555 ?
C41 C27 2.3(5) . 1_555 ?
C41 C40 2.4(4) . 1_555 ?
C41 C32 2.8(5) . 1_555 ?
C41 Zn52 2.9(6) . 1_554 ?
C42 N49 1.4(4) . 1_555 ?
C42 C34 1.4(4) . 1_555 ?
C42 C43 2.3(4) . 1_555 ?
C42 C28 2.4(5) . 1_555 ?
C42 C35 2.8(5) . 1_555 ?
C43 N49 1.4(3) . 1_555 ?
C43 C35 1.4(4) . 1_555 ?
C43 C42 2.3(4) . 1_555 ?
C43 C28 2.4(5) . 1_555 ?
C43 C34 2.8(4) . 1_555 ?
C43 Zn52 3.0(5) . 1_555 ?
C44 C36 1.4(4) . 1_555 ?
C44 N50 1.4(3) . 1_555 ?
C44 C45 2.3(6) . 1_555 ?
C44 C30 2.4(5) . 1_555 ?
C44 Zn53 2.6(5) . 1_554 ?
C44 C37 2.7(5) . 1_555 ?
C45 N50 1.4(4) . 1_555 ?
C45 C37 1.4(4) . 1_555 ?
C45 C44 2.3(6) . 1_555 ?
C45 C30 2.4(4) . 1_555 ?
C45 C36 2.7(5) . 1_555 ?
C45 Zn53 2.8(5) . 1_554 ?
C46 N51 1.4(4) . 1_555 ?
C46 C38 1.4(5) . 1_555 ?
C46 C47 2.4(4) . 1_555 ?
C46 C31 2.4(5) . 1_555 ?
C46 C39 2.7(5) . 1_555 ?
C46 Zn53 3.0(5) . 1_555 ?
C47 C39 1.4(5) . 1_555 ?
C47 N51 1.4(4) . 1_555 ?
C47 C46 2.4(4) . 1_555 ?
C47 C31 2.4(5) . 1_555 ?
C47 C38 2.8(5) . 1_555 ?
C47 Zn53 3.0(5) . 1_555 ?
N48 C41 1.4(4) . 1_555 ?
N48 C40 1.4(4) . 1_555 ?
N48 Zn52 2.0(3) . 1_554 ?
N48 C32 2.4(3) . 1_555 ?
N48 C33 2.4(4) . 1_555 ?
N48 C27 2.7(5) . 1_555 ?
N49 C43 1.4(3) . 1_555 ?
N49 C42 1.4(4) . 1_555 ?
N49 Zn52 2.2(3) . 1_555 ?
N49 C35 2.4(4) . 1_555 ?
N49 C34 2.4(4) . 1_555 ?
N49 C28 2.8(5) . 1_555 ?
N50 C45 1.4(4) . 1_555 ?
N50 C44 1.4(3) . 1_555 ?
N50 Zn53 1.8(3) . 1_554 ?
N50 C37 2.4(4) . 1_555 ?
N50 C36 2.4(4) . 1_555 ?
N50 C30 2.7(4) . 1_555 ?
N51 C47 1.4(4) . 1_555 ?
N51 C46 1.4(4) . 1_555 ?
N51 Zn53 2.1(3) . 1_555 ?
N51 C39 2.4(4) . 1_555 ?
N51 C38 2.4(4) . 1_555 ?
N51 C31 2.8(4) . 1_555 ?
Zn52 N48 2.0(3) . 1_556 ?
Zn52 N49 2.2(3) . 1_555 ?
Zn52 Br55 2.39(5) . 1_555 ?
Zn52 Br54 2.40(6) . 1_555 ?
Zn52 C41 2.9(6) . 1_556 ?
Zn52 C40 3.0(6) . 1_556 ?
Zn52 C43 3.0(5) . 1_555 ?
Zn53 N50 1.8(3) . 1_556 ?
Zn53 N51 2.1(3) . 1_555 ?
Zn53 Br56 2.32(6) . 1_555 ?
Zn53 Br57 2.45(6) . 1_555 ?
Zn53 C44 2.6(5) . 1_556 ?
Zn53 C45 2.8(5) . 1_556 ?
Zn53 C47 3.0(5) . 1_555 ?
Zn53 C46 3.0(5) . 1_555 ?
Br54 Zn52 2.40(6) . 1_555 ?
Br55 Zn52 2.39(5) . 1_555 ?
Br56 Zn53 2.32(6) . 1_555 ?
Br57 Zn53 2.45(6) . 1_555 ?
Br58 Br59 2.3(2) . 1_555 ?
Br58 Br60 2.6(2) . 1_545 ?
Br58 Br61 2.7(2) . 1_545 ?
Br59 Br61 1.0(2) . 1_545 ?
Br59 Br60 1.4(2) . 1_545 ?
Br59 Br58 2.3(2) . 1_555 ?
Br60 Br59 1.4(2) . 1_565 ?
Br60 Br61 2.4(1) . 1_555 ?
Br60 Br58 2.6(2) . 1_565 ?
Br61 Br59 1.0(2) . 1_565 ?
Br61 Br60 2.4(1) . 1_555 ?
Br61 Br58 2.7(2) . 1_565 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 N4 Zn1 40(8) 1_555 . 1_555 ?
Br3 N4 Br2 75(6) 1_555 . 1_555 ?


