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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bp395-1
_database_code_depnum_ccdc_archive 'CCDC 2358461'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 N5 O6 Zn'
_chemical_formula_weight         478.76

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'
O O 0.0106 0.0060 '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           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

_cell_length_a                   17.6280(6)
_cell_length_b                   15.8038(8)
_cell_length_c                   15.6293(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4354.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2571
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.22

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.173
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  76.00   0.25   90.00    --  -16.22 178.00-120.00  164
  2  ω    -39.00  74.00   0.25   90.00    --  -16.22  77.00 -90.00  452
  3  ω    -99.00 -45.00   0.25   90.00    --  -16.22  19.00 -60.00  216
;
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            8300
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2061
_reflns_number_gt                1674
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0848P)²+11.5789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2061
_refine_ls_number_parameters     184
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.113
_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
Zn1 Zn 0.500000 0.750000 0.53779(4) 0.0559(3) Uani 1 2 d S T P . .
O11 O 0.59422(16) 0.7266(2) 0.5986(2) 0.0629(8) Uani 1 1 d . . . . .
O12 O 0.5842(2) 0.8515(2) 0.6574(3) 0.1012(14) Uani 1 1 d . . . . .
C11 C 0.6164(2) 0.7847(3) 0.6480(3) 0.0579(10) Uani 1 1 d . . . . .
C12 C 0.6868(2) 0.7664(2) 0.6991(3) 0.0514(9) Uani 1 1 d . . . . .
C13 C 0.7368(2) 0.7020(3) 0.6791(3) 0.0570(10) Uani 1 1 d . U . . .
C14 C 0.7988(2) 0.6858(3) 0.7292(3) 0.0586(10) Uani 1 1 d . . . . .
H14 H 0.832271 0.641048 0.714241 0.070 Uiso 1 1 calc R U . . .
N1 N 0.7357(4) 0.6554(6) 0.6009(6) 0.0732(18) Uani 0.5 1 d . U P A -1
O13 O 0.7372(4) 0.6939(6) 0.5312(4) 0.085(2) Uani 0.5 1 d . U P A -1
O14 O 0.7353(4) 0.5787(5) 0.6008(6) 0.103(2) Uani 0.5 1 d . U P A -1
N11 N 0.49873(19) 0.6472(3) 0.4623(2) 0.0610(10) Uani 1 1 d . . . . .
N12 N 0.4696(3) 0.5427(2) 0.3775(3) 0.0708(10) Uani 1 1 d D . . . .
C1 C 0.3622(3) 0.6332(5) 0.4277(4) 0.101(2) Uani 1 1 d . . . . .
H1A H 0.331920 0.583359 0.442759 0.151 Uiso 1 1 calc R U . . .
H1B H 0.345223 0.655484 0.372471 0.151 Uiso 1 1 calc R U . . .
H1C H 0.355934 0.676676 0.471865 0.151 Uiso 1 1 calc R U . . .
C2 C 0.4437(3) 0.6089(3) 0.4219(3) 0.0642(11) Uani 1 1 d . . . . .
C3 C 0.5641(3) 0.6016(3) 0.4433(4) 0.0776(14) Uani 1 1 d . . . . .
H3 H 0.613590 0.614128 0.463770 0.093 Uiso 1 1 calc R U . . .
C4 C 0.5461(4) 0.5373(3) 0.3915(4) 0.0863(16) Uani 1 1 d . . . . .
H4 H 0.579743 0.496032 0.368853 0.104 Uiso 1 1 calc R U . . .
C5 C 0.4295(8) 0.4760(8) 0.3265(9) 0.063(3) Uani 0.383(11) 1 d D U P B 1
H5A H 0.468341 0.435011 0.307031 0.076 Uiso 0.383(11) 1 calc R U P B 1
H5B H 0.395509 0.445221 0.366188 0.076 Uiso 0.383(11) 1 calc R U P B 1
C6 C 0.3834(9) 0.500000 0.250000 0.061(3) Uani 0.383(11) 2 d DS TU P B 1
H6A H 0.350219 0.548187 0.265487 0.073 Uiso 0.192(6) 1 calc R U P B 1
H6B H 0.350217 0.451814 0.234512 0.073 Uiso 0.192(6) 1 calc R U P B 1
C5' C 0.4424(12) 0.4960(10) 0.3017(8) 0.067(3) Uani 0.308(6) 1 d D U P B -2
H5'A H 0.392708 0.469615 0.314171 0.080 Uiso 0.308(6) 1 calc R U P B -2
H5'B H 0.478785 0.450465 0.287015 0.080 Uiso 0.308(6) 1 calc R U P B -2
C6' C 0.4349(8) 0.5553(9) 0.2286(8) 0.061(3) Uani 0.308(6) 1 d D U P B -2
H6'A H 0.485185 0.579746 0.214953 0.073 Uiso 0.308(6) 1 calc R U P B -2
H6'B H 0.400569 0.602215 0.244672 0.073 Uiso 0.308(6) 1 calc R U P B -2
C7' C 0.4043(7) 0.5113(10) 0.1515(9) 0.058(3) Uani 0.308(6) 1 d D U P B -2
H7'1 H 0.389542 0.552442 0.106711 0.070 Uiso 0.308(6) 1 calc R U P B -2
H7'2 H 0.359683 0.476126 0.166343 0.070 Uiso 0.308(6) 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 1.949(3) . yes
Zn1 O11 1.949(3) 6_564 ?
Zn1 N11 2.008(4) . yes
Zn1 N11 2.008(4) 6_564 ?
O11 C11 1.262(5) . ?
O12 C11 1.208(5) . ?
C11 C12 1.503(6) . ?
C12 C13 1.382(6) . ?
C12 C14 1.375(6) 13_666 ?
C13 C14 1.369(6) . ?
C13 N1 1.427(9) . ?
C14 H14 0.9500 . ?
N1 O13 1.247(10) . ?
N1 O14 1.212(11) . ?
N11 C2 1.307(6) . ?
N11 C3 1.392(6) . ?
N12 C2 1.336(6) . ?
N12 C4 1.368(8) . ?
N12 C5 1.500(9) . ?
N12 C5' 1.477(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.489(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.338(8) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.495(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.483(12) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.492(12) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Zn1 O11 121.66(19) . 6_564 yes
O11 Zn1 N11 98.20(14) . . yes
O11 Zn1 N11 98.20(14) 6_564 6_564 ?
O11 Zn1 N11 115.48(14) . 6_564 yes
O11 Zn1 N11 115.48(14) 6_564 . ?
N11 Zn1 N11 108.0(2) 6_564 . yes
C11 O11 Zn1 115.2(3) . . ?
O11 C11 C12 116.2(4) . . ?
O12 C11 O11 124.3(4) . . ?
O12 C11 C12 119.5(4) . . ?
C13 C12 C11 123.2(4) . . ?
C14 C12 C11 118.7(4) 13_666 . ?
C14 C12 C13 118.2(4) 13_666 . ?
C12 C13 N1 124.4(5) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 N1 113.8(4) . . ?
C12 C14 H14 119.6 13_666 . ?
C13 C14 C12 120.7(4) . 13_666 ?
C13 C14 H14 119.6 . . ?
O13 N1 C13 119.8(8) . . ?
O14 N1 C13 121.1(9) . . ?
O14 N1 O13 119.1(10) . . ?
C2 N11 Zn1 131.9(3) . . ?
C2 N11 C3 105.8(4) . . ?
C3 N11 Zn1 122.4(3) . . ?
C2 N12 C4 107.6(4) . . ?
C2 N12 C5 131.7(7) . . ?
C2 N12 C5' 134.2(9) . . ?
C4 N12 C5 120.4(7) . . ?
C4 N12 C5' 114.6(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N11 C2 N12 111.1(4) . . ?
N11 C2 C1 124.5(5) . . ?
N12 C2 C1 124.3(5) . . ?
N11 C3 H3 125.5 . . ?
C4 C3 N11 109.0(5) . . ?
C4 C3 H3 125.5 . . ?
N12 C4 H4 126.8 . . ?
C3 C4 N12 106.5(5) . . ?
C3 C4 H4 126.8 . . ?
N12 C5 H5A 107.3 . . ?
N12 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C6 C5 N12 120.2(10) . . ?
C6 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
C5 C6 C5 114.1(16) . 8_455 ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 8_455 . ?
C5 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 8_455 . ?
H6A C6 H6B 107.6 . . ?
N12 C5' H5'A 109.8 . . ?
N12 C5' H5'B 109.8 . . ?
N12 C5' C6' 109.3(12) . . ?
H5'A C5' H5'B 108.3 . . ?
C6' C5' H5'A 109.8 . . ?
C6' C5' H5'B 109.8 . . ?
C5' C6' H6'A 109.4 . . ?
C5' C6' H6'B 109.4 . . ?
C5' C6' C7' 111.1(12) . . ?
H6'A C6' H6'B 108.0 . . ?
C7' C6' H6'A 109.4 . . ?
C7' C6' H6'B 109.4 . . ?
N12 C7' H7'1 111.1 8_455 . ?
N12 C7' H7'2 111.1 8_455 . ?
C6' C7' H7'1 111.1 . . ?
C6' C7' H7'2 111.1 . . ?
H7'1 C7' H7'2 109.1 . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_bp389-3
_database_code_depnum_ccdc_archive 'CCDC 2358462'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Co N5 O6'
_chemical_formula_weight         472.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Co Co 0.3455 1.1930 'Calculated with ShelXle (H\"ubschle, 2011)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

_cell_length_a                   17.449(8)
_cell_length_b                   15.828(3)
_cell_length_c                   15.959(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4408(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3931
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      29.0

_exptl_crystal_description       stick
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.101
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            13660
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.299
_diffrn_reflns_theta_max         28.515
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             1983
_reflns_number_gt                965
_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.1929P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1983
_refine_ls_number_parameters     184
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2727
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.750000 0.53971(7) 0.0994(6) Uani 1 2 d S T P . .
O11 O 0.5961(2) 0.7233(3) 0.5975(3) 0.1145(14) Uani 1 1 d . . . . .
O12 O 0.5791(3) 0.8476(3) 0.6571(3) 0.1405(19) Uani 1 1 d . . . . .
C11 C 0.6168(4) 0.7831(6) 0.6473(5) 0.1087(19) Uani 1 1 d . . . . .
C12 C 0.6868(4) 0.7655(4) 0.6984(4) 0.0943(18) Uani 1 1 d . . . . .
C13 C 0.7369(4) 0.6992(4) 0.6821(5) 0.1071(18) Uani 1 1 d . U . . .
C14 C 0.7986(4) 0.6852(4) 0.7324(4) 0.1053(19) Uani 1 1 d . . . . .
H14 H 0.832536 0.640161 0.719448 0.126 Uiso 1 1 calc R U . . .
N1 N 0.7399(8) 0.6577(10) 0.6045(11) 0.135(3) Uani 0.5 1 d . U P A -1
O13 O 0.7419(7) 0.6910(9) 0.5371(7) 0.147(4) Uani 0.5 1 d . U P A -1
O14 O 0.7392(6) 0.5772(8) 0.6045(8) 0.157(3) Uani 0.5 1 d . U P A -1
N11 N 0.4977(3) 0.6464(5) 0.4644(3) 0.1116(18) Uani 1 1 d . . . . .
N12 N 0.4670(5) 0.5436(4) 0.3808(4) 0.1259(19) Uani 1 1 d D . . . .
C1 C 0.3581(5) 0.6344(7) 0.4307(7) 0.169(4) Uani 1 1 d . . . . .
H1A H 0.326677 0.583133 0.427999 0.254 Uiso 1 1 calc R U . . .
H1B H 0.344069 0.672275 0.384667 0.254 Uiso 1 1 calc R U . . .
H1C H 0.349375 0.662937 0.484347 0.254 Uiso 1 1 calc R U . . .
C2 C 0.4422(4) 0.6107(6) 0.4232(4) 0.115(2) Uani 1 1 d . . . . .
C3 C 0.5636(5) 0.5977(6) 0.4479(6) 0.136(3) Uani 1 1 d . . . . .
H3 H 0.613427 0.607615 0.469825 0.164 Uiso 1 1 calc R U . . .
C4 C 0.5442(6) 0.5363(6) 0.3969(6) 0.140(3) Uani 1 1 d . . . . .
H4 H 0.577474 0.494276 0.375057 0.168 Uiso 1 1 calc R U . . .
C5 C 0.407(3) 0.493(4) 0.3354(18) 0.140(5) Uani 0.214(16) 1 d D U P B 1
H5A H 0.423729 0.433898 0.341227 0.167 Uiso 0.214(16) 1 calc R U P B 1
H5B H 0.360464 0.498824 0.370419 0.167 Uiso 0.214(16) 1 calc R U P B 1
C6 C 0.380(4) 0.500000 0.250000 0.138(5) Uani 0.214(16) 2 d DS TU P B 1
H6A H 0.344977 0.450642 0.246243 0.166 Uiso 0.107(8) 1 calc R U P B 1
H6B H 0.344979 0.549359 0.253756 0.166 Uiso 0.107(8) 1 calc R U P B 1
C5' C 0.4405(18) 0.4957(16) 0.3053(13) 0.137(5) Uani 0.393(8) 1 d D U P B -2
H5'A H 0.476380 0.448783 0.293277 0.164 Uiso 0.393(8) 1 calc R U P B -2
H5'B H 0.389095 0.471365 0.315786 0.164 Uiso 0.393(8) 1 calc R U P B -2
C6' C 0.4374(15) 0.5528(14) 0.2346(12) 0.139(5) Uani 0.393(8) 1 d D U P B -2
H6'A H 0.489414 0.576115 0.225795 0.167 Uiso 0.393(8) 1 calc R U P B -2
H6'B H 0.403545 0.600609 0.249750 0.167 Uiso 0.393(8) 1 calc R U P B -2
C7' C 0.4109(18) 0.518(2) 0.1555(15) 0.140(5) Uani 0.393(8) 1 d D U P B -2
H7'1 H 0.402943 0.565201 0.115213 0.168 Uiso 0.393(8) 1 calc R U P B -2
H7'2 H 0.360962 0.490006 0.164164 0.168 Uiso 0.393(8) 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 1.960(4) . yes
Co1 O11 1.960(4) 6_564 ?
Co1 N11 2.034(7) . yes
Co1 N11 2.034(7) 6_564 ?
O11 C11 1.287(9) . ?
O12 C11 1.224(8) . ?
C11 C12 1.495(9) . ?
C12 C13 1.390(9) . ?
C12 C14 1.375(9) 13_666 ?
C13 C14 1.362(9) . ?
C13 N1 1.403(17) . ?
C14 H14 0.9500 . ?
N1 O13 1.199(15) . ?
N1 O14 1.274(17) . ?
N11 C2 1.299(9) . ?
N11 C3 1.410(10) . ?
N12 C2 1.331(9) . ?
N12 C4 1.376(12) . ?
N12 C5 1.500(13) . ?
N12 C5' 1.497(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.519(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.311(11) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.45(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.447(19) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' C7' 1.45(2) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Co1 O11 123.8(3) 6_564 . yes
O11 Co1 N11 97.0(2) . . yes
O11 Co1 N11 97.0(2) 6_564 6_564 ?
O11 Co1 N11 115.8(2) . 6_564 yes
O11 Co1 N11 115.8(2) 6_564 . yes
N11 Co1 N11 107.5(4) 6_564 . yes
C11 O11 Co1 111.9(4) . . ?
O11 C11 C12 115.4(7) . . ?
O12 C11 O11 122.7(6) . . ?
O12 C11 C12 121.7(8) . . ?
C13 C12 C11 123.5(7) . . ?
C14 C12 C11 118.9(6) 13_666 . ?
C14 C12 C13 117.6(6) 13_666 . ?
C12 C13 N1 122.9(8) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 N1 114.5(8) . . ?
C12 C14 H14 119.1 13_666 . ?
C13 C14 C12 121.8(6) . 13_666 ?
C13 C14 H14 119.1 . . ?
O13 N1 C13 126.0(15) . . ?
O13 N1 O14 116.1(17) . . ?
O14 N1 C13 117.9(15) . . ?
C2 N11 Co1 131.7(5) . . ?
C2 N11 C3 106.0(7) . . ?
C3 N11 Co1 122.3(6) . . ?
C2 N12 C4 106.8(7) . . ?
C2 N12 C5 116(3) . . ?
C2 N12 C5' 135.5(14) . . ?
C4 N12 C5 137(3) . . ?
C4 N12 C5' 114.2(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N11 C2 N12 111.2(7) . . ?
N11 C2 C1 124.9(8) . . ?
N12 C2 C1 123.4(8) . . ?
N11 C3 H3 126.0 . . ?
C4 C3 N11 108.0(8) . . ?
C4 C3 H3 126.0 . . ?
N12 C4 H4 126.1 . . ?
C3 C4 N12 107.9(8) . . ?
C3 C4 H4 126.1 . . ?
N12 C5 H5A 104.7 . . ?
N12 C5 H5B 104.7 . . ?
H5A C5 H5B 105.7 . . ?
C6 C5 N12 130(3) . . ?
C6 C5 H5A 104.7 . . ?
C6 C5 H5B 104.7 . . ?
C5 C6 C5 141(7) 8_455 . ?
C5 C6 H6A 101.6 . . ?
C5 C6 H6A 101.6 8_455 . ?
C5 C6 H6B 101.6 . . ?
C5 C6 H6B 101.6 8_455 . ?
H6A C6 H6B 104.6 . . ?
N12 C5' H5'A 109.9 . . ?
N12 C5' H5'B 109.9 . . ?
H5'A C5' H5'B 108.3 . . ?
C6' C5' N12 108.8(18) . . ?
C6' C5' H5'A 109.9 . . ?
C6' C5' H5'B 109.9 . . ?
C5' C6' H6'A 108.0 . . ?
C5' C6' H6'B 108.0 . . ?
C5' C6' C7' 117(2) . . ?
H6'A C6' H6'B 107.2 . . ?
C7' C6' H6'A 108.0 . . ?
C7' C6' H6'B 108.0 . . ?
N12 C7' H7'1 109.2 8_455 . ?
N12 C7' H7'2 109.2 8_455 . ?
C6' C7' H7'1 109.2 . . ?
C6' C7' H7'2 109.2 . . ?
H7'1 C7' H7'2 107.9 . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_bp259-3_sq
_database_code_depnum_ccdc_archive 'CCDC 2358463'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_vrf_PLAT084_bp259-3_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ............0.45 Report
RESPONSE: Unfortunately, the quality of single crystals obtained is poor.
The data given are the best we could achieve.
The diffraction data were recorded on a thin weakly diffracting crystal.
The I/\s(I) ratios at a resolution above 1.1 do not exceed 4 (Rint > 0.32).
However, the structure of the metal-organic framework including the local 
coordination geometry of Zn(II) cations, the conformation of the organic 
ligands as well as the connectivity and topology of the coordination network
are reliably determined.
;

_vrf_PLAT341_bp259-3_sq          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0177 Ang.
RESPONSE: Unfortunately, the quality of single crystals obtained is poor.
The structure is complicated by the presence of strong disordering
of both ligands. 
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H21 Br N4 O5 Zn'
_chemical_formula_weight         530.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Zn Zn 0.2079 1.7387 'Calculated with ShelXle (H\"ubschle, 2011)'
Br Br -0.8409 2.9521 'Calculated with ShelXle (H\"ubschle, 2011)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   32.038(17)
_cell_length_b                   15.774(11)
_cell_length_c                   17.871(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9031(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13226
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      29.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             4288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.824
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            57764
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.606
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8235
_reflns_number_gt                3711
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2997P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8235
_refine_ls_number_parameters     758
_refine_ls_number_restraints     1422
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.1342
_refine_ls_wR_factor_ref         0.4501
_refine_ls_wR_factor_gt          0.3947
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.981
_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
Zn1 Zn 0.36915(5) 0.45779(8) 0.50569(8) 0.0752(5) Uani 1 1 d . . . . .
Zn2 Zn 0.63015(5) 1.04408(9) 0.52949(10) 0.0860(6) Uani 1 1 d . . . . .
O11 O 0.3799(3) 0.3926(5) 0.5938(5) 0.094(3) Uani 1 1 d . . . . .
O12 O 0.3205(3) 0.3257(7) 0.5783(6) 0.115(3) Uani 1 1 d . . . . .
O13 O 0.3607(3) 0.0978(5) 0.9081(5) 0.092(2) Uani 1 1 d D U . . .
O14 O 0.4258(4) 0.1432(14) 0.9090(10) 0.099(4) Uani 0.6 1 d D U P A 1
O14' O 0.4294(4) 0.120(2) 0.8826(16) 0.096(5) Uani 0.4 1 d D U P A 2
C11 C 0.3525(4) 0.3384(8) 0.6126(7) 0.082(3) Uani 1 1 d . . . . .
C12 C 0.3612(4) 0.2837(7) 0.6814(6) 0.089(2) Uani 1 1 d D U . . .
C15 C 0.3805(4) 0.1877(8) 0.8060(6) 0.091(2) Uani 1 1 d D U . . .
C13 C 0.3410(4) 0.2116(13) 0.6933(10) 0.093(2) Uani 0.6 1 d D U P B 1
H13 H 0.319960 0.194787 0.658972 0.112 Uiso 0.6 1 calc R U P B 1
C14 C 0.3498(6) 0.1582(8) 0.7561(11) 0.093(2) Uani 0.6 1 d D U P B 1
C16 C 0.4020(5) 0.2561(14) 0.7947(10) 0.091(2) Uani 0.6 1 d D U P B 1
H16 H 0.423552 0.271092 0.828638 0.110 Uiso 0.6 1 calc R U P B 1
C17 C 0.3939(6) 0.3070(9) 0.7343(12) 0.093(2) Uani 0.6 1 d D U P B 1
Br11 Br 0.32911(16) 0.0388(3) 0.7529(3) 0.0949(12) Uani 0.36 1 d D U P B 1
Br12 Br 0.3095(4) 0.0628(8) 0.7611(9) 0.096(2) Uani 0.12 1 d D U P B 1
Br13 Br 0.4228(4) 0.4191(7) 0.7387(7) 0.103(2) Uani 0.12 1 d D U P B 1
C13' C 0.3339(4) 0.2276(18) 0.7158(15) 0.093(2) Uani 0.4 1 d D U P B 2
C14' C 0.3457(7) 0.1812(16) 0.7783(15) 0.093(2) Uani 0.4 1 d D U P B 2
H14' H 0.326146 0.143289 0.800226 0.111 Uiso 0.4 1 calc R U P B 2
C16' C 0.4129(5) 0.245(2) 0.7748(15) 0.092(2) Uani 0.4 1 d D U P B 2
H16' H 0.439986 0.249531 0.796082 0.110 Uiso 0.4 1 calc R U P B 2
C17' C 0.4009(8) 0.2924(16) 0.7118(16) 0.093(2) Uani 0.4 1 d D U P B 2
H17' H 0.420087 0.330821 0.689650 0.111 Uiso 0.4 1 calc R U P B 2
Br14 Br 0.27510(11) 0.2155(2) 0.6824(2) 0.0999(11) Uani 0.4 1 d D U P B 2
C18 C 0.3909(3) 0.1354(8) 0.8778(7) 0.093(3) Uani 1 1 d D U . . .
O21 O 0.6390(3) 1.0996(6) 0.4324(5) 0.098(2) Uani 1 1 d D U . . .
O22 O 0.5778(5) 1.1614(10) 0.4462(9) 0.116(4) Uani 0.65 1 d D U P C 1
O22' O 0.5713(5) 1.126(2) 0.4085(19) 0.112(5) Uani 0.35 1 d D U P C 2
O23 O 0.6191(3) 1.3931(5) 0.1201(6) 0.102(3) Uani 1 1 d . . . . .
O24 O 0.6774(3) 1.3244(7) 0.0988(6) 0.113(3) Uani 1 1 d . . . . .
C21 C 0.6096(3) 1.1436(9) 0.4077(8) 0.107(3) Uani 1 1 d D U . . .
C22 C 0.6203(4) 1.1926(8) 0.3364(6) 0.104(2) Uani 1 1 d D U . . .
C25 C 0.6389(4) 1.2869(8) 0.2096(6) 0.101(2) Uani 1 1 d D U . . .
C23 C 0.6510(5) 1.1643(7) 0.2792(11) 0.103(2) Uani 0.65 1 d D U P D 1
C24 C 0.6584(5) 1.2134(13) 0.2185(11) 0.103(2) Uani 0.65 1 d D U P D 1
H24 H 0.677776 1.194882 0.181752 0.124 Uiso 0.65 1 calc R U P D 1
C26 C 0.6084(6) 1.3161(9) 0.2616(13) 0.105(2) Uani 0.65 1 d D U P D 1
C27 C 0.6016(5) 1.2647(13) 0.3269(10) 0.106(2) Uani 0.65 1 d D U P D 1
H27 H 0.582846 1.284171 0.364259 0.127 Uiso 0.65 1 calc R U P D 1
Br21 Br 0.66659(15) 1.0425(2) 0.2773(2) 0.0979(11) Uani 0.4 1 d D U P D 1
Br22 Br 0.6890(5) 1.0652(8) 0.2748(9) 0.107(2) Uani 0.12 1 d D U P D 1
Br23 Br 0.5782(4) 1.4257(8) 0.2510(8) 0.122(3) Uani 0.13 1 d D U P D 1
C23' C 0.6540(8) 1.1834(17) 0.3066(19) 0.103(2) Uani 0.35 1 d D U P D 2
H23' H 0.673486 1.144574 0.327368 0.124 Uiso 0.35 1 calc R U P D 2
C24' C 0.6652(5) 1.231(2) 0.239(2) 0.104(2) Uani 0.35 1 d D U P D 2
C26' C 0.5980(9) 1.298(2) 0.244(2) 0.105(2) Uani 0.35 1 d D U P D 2
H26' H 0.578816 1.337324 0.223668 0.126 Uiso 0.35 1 calc R U P D 2
C27' C 0.5875(6) 1.253(2) 0.3040(19) 0.105(2) Uani 0.35 1 d D U P D 2
H27' H 0.560598 1.258440 0.325958 0.127 Uiso 0.35 1 calc R U P D 2
Br24 Br 0.72364(13) 1.2148(3) 0.2059(2) 0.1044(12) Uani 0.35 1 d D U P D 2
C28 C 0.6475(5) 1.3381(8) 0.1379(7) 0.093(4) Uani 1 1 d D . . . .
N11 N 0.4178(4) 0.5364(7) 0.5131(6) 0.102(3) Uani 1 1 d D U . . .
N12 N 0.4722(4) 0.6129(8) 0.4842(8) 0.122(3) Uani 1 1 d D U . . .
C101 C 0.4106(5) 0.6192(10) 0.3956(9) 0.132(4) Uani 1 1 d D U . . .
H10A H 0.428308 0.657253 0.366162 0.198 Uiso 1 1 calc R U . . .
H10B H 0.402454 0.570456 0.364948 0.198 Uiso 1 1 calc R U . . .
H10C H 0.385500 0.649741 0.411829 0.198 Uiso 1 1 calc R U . . .
C102 C 0.4342(4) 0.5890(9) 0.4630(8) 0.115(3) Uani 1 1 d D U . . .
C103 C 0.4492(4) 0.5310(9) 0.5674(8) 0.111(3) Uani 1 1 d D U . . .
H103 H 0.447101 0.498370 0.611864 0.133 Uiso 1 1 calc R U . . .
C104 C 0.4815(5) 0.5761(10) 0.5493(8) 0.121(4) Uani 1 1 d D U . . .
H104 H 0.506624 0.581865 0.576955 0.145 Uiso 1 1 calc R U . . .
C105 C 0.5031(5) 0.6643(10) 0.4368(10) 0.131(3) Uani 0.524(9) 1 d D U P E 1
H10D H 0.532145 0.647706 0.448721 0.157 Uiso 0.524(9) 1 calc R U P E 1
H10E H 0.498122 0.653901 0.382867 0.157 Uiso 0.524(9) 1 calc R U P E 1
C106 C 0.4963(13) 0.7560(16) 0.4548(17) 0.131(4) Uani 0.524(9) 1 d D U P E 1
H10F H 0.510536 0.792111 0.417292 0.158 Uiso 0.524(9) 1 calc R U P E 1
H10G H 0.466111 0.769342 0.453720 0.158 Uiso 0.524(9) 1 calc R U P E 1
C107 C 0.5137(9) 0.7730(13) 0.5311(14) 0.126(4) Uani 0.524(9) 1 d D U P E 1
H10H H 0.535387 0.730365 0.542806 0.152 Uiso 0.524(9) 1 calc R U P E 1
H10I H 0.491154 0.767561 0.568721 0.152 Uiso 0.524(9) 1 calc R U P E 1
C108 C 0.5137(5) 0.9360(13) 0.5506(13) 0.132(4) Uani 0.524(9) 1 d D U P E 1
H108 H 0.484761 0.942721 0.560858 0.158 Uiso 0.524(9) 1 calc R U P E 1
C109 C 0.5411(5) 0.9971(11) 0.5489(15) 0.128(4) Uani 0.524(9) 1 d D U P E 1
H109 H 0.535055 1.055241 0.557315 0.153 Uiso 0.524(9) 1 calc R U P E 1
C110 C 0.5724(6) 0.8824(9) 0.5246(13) 0.126(3) Uani 0.524(9) 1 d D U P E 1
C111 C 0.6088(7) 0.8269(16) 0.5057(17) 0.129(5) Uani 0.524(9) 1 d D U P E 1
H11A H 0.634068 0.861696 0.501382 0.194 Uiso 0.524(9) 1 calc R U P E 1
H11B H 0.612689 0.784612 0.545210 0.194 Uiso 0.524(9) 1 calc R U P E 1
H11C H 0.603555 0.798173 0.457988 0.194 Uiso 0.524(9) 1 calc R U P E 1
N13 N 0.5327(6) 0.8623(11) 0.5356(8) 0.126(3) Uani 0.524(9) 1 d D U P E 1
N14 N 0.5810(4) 0.9644(7) 0.5328(8) 0.119(3) Uani 1 1 d D U . . .
C15A C 0.5031(5) 0.6643(10) 0.4368(10) 0.131(3) Uani 0.476(9) 1 d . U P E 2
H15A H 0.530759 0.636517 0.439638 0.157 Uiso 0.476(9) 1 calc R U P E 2
H15B H 0.493881 0.661802 0.383934 0.157 Uiso 0.476(9) 1 calc R U P E 2
C112 C 0.5080(14) 0.7511(18) 0.457(3) 0.131(4) Uani 0.476(9) 1 d D U P E 2
H11D H 0.538803 0.755468 0.460129 0.158 Uiso 0.476(9) 1 calc R U P E 2
H11E H 0.498625 0.750042 0.509731 0.158 Uiso 0.476(9) 1 calc R U P E 2
C113 C 0.4967(10) 0.8396(15) 0.4350(19) 0.132(4) Uani 0.476(9) 1 d D U P E 2
H11F H 0.468306 0.854845 0.452200 0.159 Uiso 0.476(9) 1 calc R U P E 2
H11G H 0.498697 0.847994 0.380258 0.159 Uiso 0.476(9) 1 calc R U P E 2
C114 C 0.5164(6) 0.9218(14) 0.5411(15) 0.131(4) Uani 0.476(9) 1 d D U P E 2
H114 H 0.488424 0.916351 0.558120 0.158 Uiso 0.476(9) 1 calc R U P E 2
C115 C 0.5456(6) 0.9618(15) 0.5778(12) 0.127(4) Uani 0.476(9) 1 d D U P E 2
H115 H 0.543115 0.984988 0.626616 0.153 Uiso 0.476(9) 1 calc R U P E 2
C116 C 0.5715(7) 0.9147(13) 0.4751(11) 0.128(4) Uani 0.476(9) 1 d D U P E 2
C117 C 0.5917(11) 0.8829(18) 0.4041(15) 0.134(6) Uani 0.476(9) 1 d D U P E 2
H11H H 0.572076 0.845885 0.377445 0.201 Uiso 0.476(9) 1 calc R U P E 2
H11I H 0.598998 0.931134 0.372183 0.201 Uiso 0.476(9) 1 calc R U P E 2
H11J H 0.616943 0.850902 0.416556 0.201 Uiso 0.476(9) 1 calc R U P E 2
N15 N 0.5304(8) 0.8897(10) 0.4771(13) 0.131(3) Uani 0.476(9) 1 d D U P E 2
N21 N 0.3176(3) 0.5302(6) 0.5054(5) 0.087(2) Uani 1 1 d D U . . .
N22 N 0.2683(3) 0.6200(6) 0.5337(6) 0.094(3) Uani 1 1 d D U . . .
C201 C 0.3104(4) 0.5652(8) 0.6413(7) 0.109(4) Uani 1 1 d D U . . .
H20A H 0.291523 0.600665 0.671043 0.163 Uiso 1 1 calc R U . . .
H20B H 0.308375 0.506279 0.658177 0.163 Uiso 1 1 calc R U . . .
H20C H 0.339128 0.585314 0.647552 0.163 Uiso 1 1 calc R U . . .
C202 C 0.2984(3) 0.5706(5) 0.5603(6) 0.090(3) Uani 1 1 d D U . . .
C203 C 0.2969(4) 0.5555(7) 0.4406(7) 0.094(3) Uani 1 1 d D U . . .
H203 H 0.303342 0.538154 0.390972 0.113 Uiso 1 1 calc R U . . .
C204 C 0.2671(4) 0.6070(8) 0.4602(7) 0.100(3) Uani 1 1 d D U . . .
H204 H 0.247405 0.631729 0.426982 0.120 Uiso 1 1 calc R U . . .
C205 C 0.2342(6) 0.6512(15) 0.5878(12) 0.106(5) Uani 0.5 1 d D U P F -1
H20D H 0.209707 0.613015 0.584955 0.127 Uiso 0.5 1 calc R U P F -1
H20E H 0.244902 0.650109 0.639706 0.127 Uiso 0.5 1 calc R U P F -1
C206 C 0.2213(8) 0.7393(12) 0.568(2) 0.117(5) Uani 0.5 1 d D U P F -1
H20F H 0.195569 0.752550 0.595995 0.140 Uiso 0.5 1 calc R U P F -1
H20G H 0.213961 0.739714 0.513978 0.140 Uiso 0.5 1 calc R U P F -1
C207 C 0.2517(7) 0.8100(13) 0.5811(13) 0.126(7) Uani 0.5 1 d D U P F -1
H20H H 0.280048 0.795412 0.562922 0.152 Uiso 0.5 1 calc R U P F -1
H20I H 0.253141 0.825856 0.634597 0.152 Uiso 0.5 1 calc R U P F -1
N31 N 0.6815(3) 0.9722(6) 0.5288(5) 0.087(2) Uani 1 1 d D U . . .
N32 N 0.7312(3) 0.8832(6) 0.5552(6) 0.092(2) Uani 1 1 d D U . . .
C301 C 0.6880(4) 0.9316(8) 0.6640(7) 0.109(4) Uani 1 1 d D U . . .
H30A H 0.706947 0.895181 0.692650 0.164 Uiso 1 1 calc R U . . .
H30B H 0.689782 0.989818 0.682935 0.164 Uiso 1 1 calc R U . . .
H30C H 0.659366 0.910866 0.669170 0.164 Uiso 1 1 calc R U . . .
C302 C 0.7003(3) 0.9302(5) 0.5831(6) 0.091(3) Uani 1 1 d D U . . .
C303 C 0.7036(4) 0.9481(7) 0.4644(7) 0.098(3) Uani 1 1 d D U . . .
H303 H 0.697877 0.967782 0.415186 0.118 Uiso 1 1 calc R U . . .
C304 C 0.7332(4) 0.8949(8) 0.4818(7) 0.096(3) Uani 1 1 d D U . . .
H304 H 0.752443 0.869393 0.448323 0.115 Uiso 1 1 calc R U . . .
C305 C 0.7656(6) 0.8506(14) 0.6096(16) 0.095(4) Uani 0.5 1 d D U P G -1
H30D H 0.790411 0.887952 0.608412 0.114 Uiso 0.5 1 calc R U P G -1
H30E H 0.754956 0.847632 0.661597 0.114 Uiso 0.5 1 calc R U P G -1
C306 C 0.7758(8) 0.7646(10) 0.5807(17) 0.100(5) Uani 0.5 1 d D U P G -1
H30F H 0.804253 0.750754 0.598327 0.120 Uiso 0.5 1 calc R U P G -1
H30G H 0.777283 0.769079 0.525480 0.120 Uiso 0.5 1 calc R U P G -1
C307 C 0.7487(7) 0.6897(12) 0.5982(14) 0.102(6) Uani 0.5 1 d D U P G -1
H30H H 0.719718 0.699332 0.581076 0.122 Uiso 0.5 1 calc R U P G -1
H30I H 0.748488 0.677925 0.652578 0.122 Uiso 0.5 1 calc R U P G -1


_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
Zn1 O11 1.912(8) . yes
Zn1 O13 1.970(8) 7_565 yes
Zn1 N11 1.997(11) . yes
Zn1 N21 2.009(10) . yes
Zn2 O21 1.964(9) . yes
Zn2 O23 1.932(9) 7_586 yes
Zn2 N14 2.016(11) . yes
Zn2 N31 1.999(10) . yes
O11 C11 1.273(15) . ?
O12 C11 1.211(14) . ?
O13 C18 1.258(9) . ?
O14 C18 1.256(9) . ?
O14' C18 1.258(10) . ?
C11 C12 1.527(15) . ?
C12 C13 1.33(2) . ?
C12 C17 1.46(2) . ?
C12 C13' 1.39(3) . ?
C12 C17' 1.39(3) . ?
C15 C14 1.41(2) . ?
C15 C16 1.30(2) . ?
C15 C14' 1.22(3) . ?
C15 C16' 1.49(3) . ?
C15 C18 1.562(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(3) . ?
C14 Br11 1.997(9) . ?
C14 Br12 1.985(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(3) . ?
C17 Br13 1.997(9) . ?
Br11 Br12 0.748(14) . ?
Br11 Br21 1.399(6) 5_666 ?
Br11 Br22 1.809(17) 5_666 ?
Br12 Br21 1.954(16) 5_666 ?
Br12 Br22 2.12(2) 5_666 ?
Br13 Br23 2.455(19) 5_676 ?
C13' C14' 1.39(4) . ?
C13' Br14 1.984(10) . ?
C14' H14' 0.9500 . ?
C16' H16' 0.9500 . ?
C16' C17' 1.41(4) . ?
C17' H17' 0.9500 . ?
Br14 Br14 1.943(7) 2 ?
O21 C21 1.251(9) . ?
O22 C21 1.260(9) . ?
O22' C21 1.258(10) . ?
O23 C28 1.295(16) . ?
O24 C28 1.204(15) . ?
C21 C22 1.528(12) . ?
C22 C23 1.49(2) . ?
C22 C27 1.30(2) . ?
C22 C23' 1.21(3) . ?
C22 C27' 1.54(3) . ?
C25 C24 1.33(2) . ?
C25 C26 1.43(2) . ?
C25 C24' 1.33(4) . ?
C25 C26' 1.46(3) . ?
C25 C28 1.540(12) . ?
C23 C24 1.35(3) . ?
C23 Br21 1.985(9) . ?
C23 Br22 1.983(10) . ?
C24 H24 0.9500 . ?
C26 C27 1.44(3) . ?
C26 Br23 1.992(9) . ?
C27 H27 0.9500 . ?
Br21 Br22 0.804(16) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.47(5) . ?
C24' Br24 1.979(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.32(5) . ?
C27' H27' 0.9500 . ?
Br24 Br24 2.022(9) 2_675 ?
N11 C102 1.329(9) . ?
N11 C103 1.399(11) . ?
N12 C102 1.331(9) . ?
N12 C104 1.333(12) . ?
N12 C105 1.535(14) . ?
N12 C15A 1.535(14) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.501(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.296(13) . ?
C104 H104 0.9500 . ?
C105 H10D 0.9900 . ?
C105 H10E 0.9900 . ?
C105 C106 1.498(18) . ?
C106 H10F 0.9900 . ?
C106 H10G 0.9900 . ?
C106 C107 1.497(18) . ?
C107 H10H 0.9900 . ?
C107 H10I 0.9900 . ?
C107 N13 1.537(14) . ?
C108 H108 0.9500 . ?
C108 C109 1.305(14) . ?
C108 N13 1.340(13) . ?
C109 H109 0.9500 . ?
C109 N14 1.407(12) . ?
C110 C111 1.497(14) . ?
C110 N13 1.327(10) . ?
C110 N14 1.330(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
N14 C115 1.390(12) . ?
N14 C116 1.331(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C112 1.42(4) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 C113 1.494(19) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 N15 1.535(15) . ?
C114 H114 0.9500 . ?
C114 C115 1.305(14) . ?
C114 N15 1.329(13) . ?
C115 H115 0.9500 . ?
C116 C117 1.508(14) . ?
C116 N15 1.38(3) . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
N21 C202 1.322(9) . ?
N21 C203 1.392(11) . ?
N22 C202 1.327(9) . ?
N22 C204 1.329(12) . ?
N22 C205 1.541(14) . ?
N22 C207 1.533(14) 2_565 ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.500(13) . ?
C203 H203 0.9500 . ?
C203 C204 1.303(13) . ?
C204 H204 0.9500 . ?
C205 H20D 0.9900 . ?
C205 H20E 0.9900 . ?
C205 C206 1.493(18) . ?
C206 H20F 0.9900 . ?
C206 H20G 0.9900 . ?
C206 C207 1.499(19) . ?
C207 H20H 0.9900 . ?
C207 H20I 0.9900 . ?
N31 C302 1.320(9) . ?
N31 C303 1.404(11) . ?
N32 C302 1.333(9) . ?
N32 C304 1.326(12) . ?
N32 C305 1.56(3) . ?
N32 C307 1.525(14) 2_665 ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.497(13) . ?
C303 H303 0.9500 . ?
C303 C304 1.302(13) . ?
C304 H304 0.9500 . ?
C305 H30D 0.9900 . ?
C305 H30E 0.9900 . ?
C305 C306 1.488(18) . ?
C306 H30F 0.9900 . ?
C306 H30G 0.9900 . ?
C306 C307 1.499(18) . ?
C307 H30H 0.9900 . ?
C307 H30I 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Zn1 O13 121.0(4) . 7_565 ?
O11 Zn1 N11 97.9(4) . . ?
O11 Zn1 N21 117.2(4) . . ?
O13 Zn1 N11 116.2(4) 7_565 . ?
O13 Zn1 N21 97.9(4) 7_565 . ?
N11 Zn1 N21 106.8(4) . . ?
O21 Zn2 N14 114.6(5) . . ?
O21 Zn2 N31 97.4(4) . . ?
O23 Zn2 O21 122.6(4) 7_586 . ?
O23 Zn2 N14 98.7(5) 7_586 . ?
O23 Zn2 N31 116.5(4) 7_586 . ?
N31 Zn2 N14 106.9(5) . . ?
C11 O11 Zn1 117.1(8) . . ?
C18 O13 Zn1 119.1(8) . 7_566 ?
O11 C11 C12 117.8(11) . . ?
O12 C11 O11 124.2(12) . . ?
O12 C11 C12 118.0(13) . . ?
C13 C12 C11 121.6(12) . . ?
C13 C12 C17 117.6(11) . . ?
C17 C12 C11 120.7(11) . . ?
C13' C12 C11 126.8(13) . . ?
C17' C12 C11 115.3(14) . . ?
C17' C12 C13' 117.9(14) . . ?
C14 C15 C18 119.7(11) . . ?
C16 C15 C14 123.3(12) . . ?
C16 C15 C18 117.0(12) . . ?
C14' C15 C16' 122.4(16) . . ?
C14' C15 C18 118.9(15) . . ?
C16' C15 C18 118.7(12) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.3(9) . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 116.1(8) . . ?
C15 C14 Br11 124.3(13) . . ?
C15 C14 Br12 132.7(14) . . ?
C13 C14 Br11 117.8(11) . . ?
C13 C14 Br12 110.7(12) . . ?
Br12 C14 Br11 21.7(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(10) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 Br13 125.6(13) . . ?
C16 C17 C12 119.9(8) . . ?
C16 C17 Br13 113.6(12) . . ?
Br12 Br11 C14 78.3(7) . . ?
Br12 Br11 Br21 128.4(11) . 5_666 ?
Br12 Br11 Br22 104.0(10) . 5_666 ?
Br21 Br11 C14 147.4(6) 5_666 . ?
Br21 Br11 Br22 25.1(4) 5_666 5_666 ?
Br22 Br11 C14 165.8(8) 5_666 . ?
C14 Br12 Br22 133.9(9) . 5_666 ?
Br11 Br12 C14 80.1(7) . . ?
Br11 Br12 Br21 34.1(8) . 5_666 ?
Br11 Br12 Br22 56.0(10) . 5_666 ?
Br21 Br12 C14 111.9(8) 5_666 . ?
Br21 Br12 Br22 22.3(4) 5_666 5_666 ?
C17 Br13 Br23 151.6(9) . 5_676 ?
C12 C13' Br14 121.9(18) . . ?
C14' C13' C12 121.3(10) . . ?
C14' C13' Br14 116.7(17) . . ?
C15 C14' C13' 121.9(13) . . ?
C15 C14' H14' 119.0 . . ?
C13' C14' H14' 119.0 . . ?
C15 C16' H16' 122.2 . . ?
C17' C16' C15 115.6(10) . . ?
C17' C16' H16' 122.2 . . ?
C12 C17' C16' 120.8(12) . . ?
C12 C17' H17' 119.6 . . ?
C16' C17' H17' 119.6 . . ?
Br14 Br14 C13' 137.0(8) 2 . ?
O13 C18 O14' 129.2(19) . . ?
O13 C18 C15 116.0(9) . . ?
O14 C18 O13 122.6(14) . . ?
O14 C18 C15 120.3(13) . . ?
O14' C18 C15 111.6(17) . . ?
C21 O21 Zn2 116.8(8) . . ?
C28 O23 Zn2 114.8(8) . 7_585 ?
O21 C21 O22 122.6(14) . . ?
O21 C21 O22' 127.5(19) . . ?
O21 C21 C22 113.9(10) . . ?
O22 C21 C22 121.6(12) . . ?
O22' C21 C22 109.9(18) . . ?
C21 C22 C27' 118.4(14) . . ?
C23 C22 C21 124.7(11) . . ?
C27 C22 C21 116.7(13) . . ?
C27 C22 C23 118.6(11) . . ?
C23' C22 C21 120.4(18) . . ?
C23' C22 C27' 121.2(19) . . ?
C24 C25 C26 121.8(11) . . ?
C24 C25 C28 118.4(13) . . ?
C26 C25 C28 119.7(12) . . ?
C24' C25 C26' 118.8(17) . . ?
C24' C25 C28 124.3(17) . . ?
C26' C25 C28 116.8(17) . . ?
C22 C23 Br21 117.9(12) . . ?
C22 C23 Br22 132.1(13) . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 Br21 119.8(11) . . ?
C24 C23 Br22 108.2(12) . . ?
Br22 C23 Br21 23.4(5) . . ?
C25 C24 C23 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C25 C26 C27 116.8(8) . . ?
C25 C26 Br23 123.5(14) . . ?
C27 C26 Br23 119.6(13) . . ?
C22 C27 C26 122.2(10) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
Br11 Br21 Br12 17.4(4) 5_666 5_666 ?
Br11 Br21 C23 156.7(6) 5_666 . ?
Br12 Br21 C23 158.0(8) 5_666 . ?
Br22 Br21 Br11 107.4(10) . 5_666 ?
Br22 Br21 Br12 90.5(10) . 5_666 ?
Br22 Br21 C23 78.1(7) . . ?
Br11 Br22 Br12 20.0(4) 5_666 5_666 ?
Br11 Br22 C23 121.9(9) 5_666 . ?
C23 Br22 Br12 141.0(10) . 5_666 ?
Br21 Br22 Br11 47.6(9) . 5_666 ?
Br21 Br22 Br12 67.2(10) . 5_666 ?
Br21 Br22 C23 78.5(7) . . ?
C26 Br23 Br13 149.8(10) . 5_676 ?
C22 C23' H23' 119.4 . . ?
C22 C23' C24' 121.3(16) . . ?
C24' C23' H23' 119.4 . . ?
C25 C24' C23' 120.6(12) . . ?
C25 C24' Br24 125(3) . . ?
C23' C24' Br24 114(2) . . ?
C25 C26' H26' 119.7 . . ?
C27' C26' C25 120.6(13) . . ?
C27' C26' H26' 119.7 . . ?
C22 C27' H27' 121.3 . . ?
C26' C27' C22 117.5(12) . . ?
C26' C27' H27' 121.3 . . ?
C24' Br24 Br24 135.9(10) . 2_675 ?
O23 C28 C25 115.4(12) . . ?
O24 C28 O23 122.4(12) . . ?
O24 C28 C25 122.0(14) . . ?
C102 N11 Zn1 130.7(9) . . ?
C102 N11 C103 102.7(11) . . ?
C103 N11 Zn1 124.7(9) . . ?
C102 N12 C104 109.1(12) . . ?
C102 N12 C105 125.6(14) . . ?
C102 N12 C15A 125.6(14) . . ?
C104 N12 C105 124.7(13) . . ?
C104 N12 C15A 124.7(13) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
N11 C102 N12 110.3(12) . . ?
N11 C102 C101 122.6(12) . . ?
N12 C102 C101 126.9(13) . . ?
N11 C103 H103 124.2 . . ?
C104 C103 N11 111.6(13) . . ?
C104 C103 H103 124.2 . . ?
N12 C104 H104 126.9 . . ?
C103 C104 N12 106.2(13) . . ?
C103 C104 H104 126.9 . . ?
N12 C105 H10D 110.2 . . ?
N12 C105 H10E 110.2 . . ?
H10D C105 H10E 108.5 . . ?
C106 C105 N12 107(2) . . ?
C106 C105 H10D 110.2 . . ?
C106 C105 H10E 110.2 . . ?
C105 C106 H10F 110.0 . . ?
C105 C106 H10G 110.0 . . ?
H10F C106 H10G 108.4 . . ?
C107 C106 C105 108(2) . . ?
C107 C106 H10F 110.0 . . ?
C107 C106 H10G 110.0 . . ?
C106 C107 H10H 109.4 . . ?
C106 C107 H10I 109.4 . . ?
C106 C107 N13 111.0(18) . . ?
H10H C107 H10I 108.0 . . ?
N13 C107 H10H 109.4 . . ?
N13 C107 H10I 109.4 . . ?
C109 C108 H108 125.4 . . ?
C109 C108 N13 109.2(13) . . ?
N13 C108 H108 125.4 . . ?
C108 C109 H109 124.9 . . ?
C108 C109 N14 110.3(12) . . ?
N14 C109 H109 124.9 . . ?
N13 C110 C111 129.9(17) . . ?
N13 C110 N14 114.5(15) . . ?
N14 C110 C111 115.7(17) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C108 N13 C107 129(2) . . ?
C110 N13 C107 126(2) . . ?
C110 N13 C108 105.0(14) . . ?
C109 N14 Zn2 119.1(10) . . ?
C110 N14 Zn2 139.8(12) . . ?
C110 N14 C109 101.1(13) . . ?
C115 N14 Zn2 132.3(12) . . ?
C116 N14 Zn2 121.5(14) . . ?
C116 N14 C115 104.2(15) . . ?
N12 C15A H15A 108.3 . . ?
N12 C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
C112 C15A N12 116(2) . . ?
C112 C15A H15A 108.3 . . ?
C112 C15A H15B 108.3 . . ?
C15A C112 H11D 101.0 . . ?
C15A C112 H11E 101.1 . . ?
C15A C112 C113 144(3) . . ?
H11D C112 H11E 104.5 . . ?
C113 C112 H11D 101.0 . . ?
C113 C112 H11E 101.1 . . ?
C112 C113 H11F 111.7 . . ?
C112 C113 H11G 111.7 . . ?
C112 C113 N15 101(2) . . ?
H11F C113 H11G 109.4 . . ?
N15 C113 H11F 111.7 . . ?
N15 C113 H11G 111.7 . . ?
C115 C114 H114 124.0 . . ?
C115 C114 N15 111.9(17) . . ?
N15 C114 H114 124.0 . . ?
N14 C115 H115 126.0 . . ?
C114 C115 N14 108.0(13) . . ?
C114 C115 H115 126.0 . . ?
N14 C116 C117 139(2) . . ?
N14 C116 N15 111.4(16) . . ?
N15 C116 C117 110(2) . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11I 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C114 N15 C113 112(3) . . ?
C114 N15 C116 103.7(18) . . ?
C116 N15 C113 144(2) . . ?
C202 N21 Zn1 130.9(8) . . ?
C202 N21 C203 105.0(10) . . ?
C203 N21 Zn1 123.8(8) . . ?
C202 N22 C204 106.6(10) . . ?
C202 N22 C205 118.5(12) . . ?
C202 N22 C207 122.0(12) . 2_565 ?
C204 N22 C205 130.4(12) . . ?
C204 N22 C207 130.1(13) . 2_565 ?
C207 N22 C205 29.0(12) 2_565 . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
N21 C202 N22 110.7(10) . . ?
N21 C202 C201 124.8(10) . . ?
N22 C202 C201 124.4(10) . . ?
N21 C203 H203 126.2 . . ?
C204 C203 N21 107.6(12) . . ?
C204 C203 H203 126.2 . . ?
N22 C204 H204 125.0 . . ?
C203 C204 N22 109.9(12) . . ?
C203 C204 H204 125.0 . . ?
N22 C205 H20D 109.7 . . ?
N22 C205 H20E 109.7 . . ?
H20D C205 H20E 108.2 . . ?
C206 C205 N22 110.0(19) . . ?
C206 C205 H20D 109.7 . . ?
C206 C205 H20E 109.7 . . ?
C205 C206 H20F 107.7 . . ?
C205 C206 H20G 107.7 . . ?
C205 C206 C207 118(2) . . ?
H20F C206 H20G 107.1 . . ?
C207 C206 H20F 107.7 . . ?
C207 C206 H20G 107.7 . . ?
N22 C207 H20H 111.8 2_565 . ?
N22 C207 H20I 111.8 2_565 . ?
C206 C207 N22 100.1(17) . 2_565 ?
C206 C207 H20H 111.8 . . ?
C206 C207 H20I 111.8 . . ?
H20H C207 H20I 109.5 . . ?
C302 N31 Zn2 131.0(8) . . ?
C302 N31 C303 103.7(10) . . ?
C303 N31 Zn2 125.0(8) . . ?
C302 N32 C305 118.3(12) . . ?
C302 N32 C307 122.9(12) . 2_665 ?
C304 N32 C302 109.2(10) . . ?
C304 N32 C305 129.1(12) . . ?
C304 N32 C307 125.7(13) . 2_665 ?
C307 N32 C305 30.4(10) 2_665 . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
N31 C302 N32 110.0(11) . . ?
N31 C302 C301 125.5(10) . . ?
N32 C302 C301 124.4(10) . . ?
N31 C303 H303 124.9 . . ?
C304 C303 N31 110.1(12) . . ?
C304 C303 H303 124.9 . . ?
N32 C304 H304 126.5 . . ?
C303 C304 N32 107.0(12) . . ?
C303 C304 H304 126.5 . . ?
N32 C305 H30D 111.0 . . ?
N32 C305 H30E 111.0 . . ?
H30D C305 H30E 109.0 . . ?
C306 C305 N32 103.8(19) . . ?
C306 C305 H30D 111.0 . . ?
C306 C305 H30E 111.0 . . ?
C305 C306 H30F 107.0 . . ?
C305 C306 H30G 107.0 . . ?
C305 C306 C307 121(2) . . ?
H30F C306 H30G 106.7 . . ?
C307 C306 H30F 107.0 . . ?
C307 C306 H30G 107.0 . . ?
N32 C307 H30H 110.9 2_665 . ?
N32 C307 H30I 110.9 2_665 . ?
C306 C307 N32 104.2(16) . 2_665 ?
C306 C307 H30H 110.9 . . ?
C306 C307 H30I 110.9 . . ?
H30H C307 H30I 108.9 . . ?

_refine_diff_density_max         1.510
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.132




