# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_VS_SP_ZnBr2
_database_code_depnum_ccdc_archive 'CCDC 1891785'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_VS_SP_ZnBr2         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.791 Why?  
RESPONSE: Synchrotron data, lower completness due to geometry constraints.
single phi scan. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Br4 N2 O2 Zn2'
_chemical_formula_sum            'C38 H38 Br4 N2 O2 Zn2'
_chemical_formula_weight         1005.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2230 1.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.7730 2.8140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3000(8)
_cell_length_b                   9.3023(8)
_cell_length_c                   11.3137(10)
_cell_angle_alpha                94.166(7)
_cell_angle_beta                 108.407(8)
_cell_angle_gamma                96.344(7)
_cell_volume                     916.98(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1452
_cell_measurement_theta_min      2.1150
_cell_measurement_theta_max      29.0820

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             496
_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    7.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.77936
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       
;
'360 images, ΔΦ 1.0° '
'360 images, ΔΦ 1.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9291
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_full        27.880
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measured_fraction_theta_full 0.791
_diffrn_reflns_Laue_measured_fraction_max 0.779
_diffrn_reflns_Laue_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_point_group_measured_fraction_full 0.791
_reflns_number_total             2722
_reflns_number_gt                2263
_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.

Highest difference map peak (1.593) is positionned at
0.68A from Br2B and 1.08 from Br2.

;




_computing_data_collection       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;







_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2722
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1899
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Zn1 Zn 0.62468(13) 0.57740(11) 0.11427(10) 0.0398(4) Uani 0.9775(16) 1 d . . P
A 1
Br2 Br 0.75997(12) 0.45464(10) 0.27666(9) 0.0446(4) Uani 0.9775(16) 1 d . . P A
1
Br3 Br 0.70315(11) 0.82801(10) 0.14410(10) 0.0445(4) Uani 0.9775(16) 1 d . . P
A 1
Zn1B Zn 0.543(6) 0.646(5) 0.064(5) 0.0398(4) Uani 0.0225(16) 1 d . . P A 2
Br2B Br 0.694(5) 0.511(4) 0.200(4) 0.0446(4) Uani 0.0225(16) 1 d . . P A 2
Br3B Br 0.622(5) 0.885(4) 0.088(4) 0.0445(4) Uani 0.0225(16) 1 d . . P A 2
O1 O 0.3977(7) 0.5230(6) 0.0561(6) 0.0395(15) Uani 1 1 d . . . . .
C2 C 0.2937(12) 0.6069(10) 0.0730(8) 0.045(3) Uani 1 1 d . . . . .
C3 C 0.2852(11) 0.7409(10) 0.0259(9) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.3554 0.7742 -0.0150 0.052 Uiso 1 1 calc R U . A 2
C4 C 0.1787(11) 0.8251(10) 0.0371(9) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.1762 0.9166 0.0048 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0733(12) 0.7790(10) 0.0953(9) 0.045(2) Uani 1 1 d . . . . .
H5 H -0.0040 0.8360 0.0997 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0831(12) 0.6506(10) 0.1460(9) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.0136 0.6205 0.1885 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1930(12) 0.5604(10) 0.1376(9) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.1955(11) 0.4312(10) 0.1964(9) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.1187 0.4130 0.2346 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2909(12) 0.3298(10) 0.2064(9) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.3668 0.3418 0.1667 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2847(11) 0.2063(10) 0.2725(9) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.1847(12) 0.1675(10) 0.3521(9) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.2098(11) 0.2825(11) 0.4653(9) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.1536 0.2447 0.5192 0.069 Uiso 1 1 calc R U . . .
H12B H 0.1724 0.3719 0.4351 0.069 Uiso 1 1 calc R U . . .
H12C H 0.3192 0.3037 0.5133 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0134(11) 0.1393(10) 0.2726(9) 0.046(2) Uani 1 1 d . . . . .
H13A H -0.0023 0.0658 0.2014 0.069 Uiso 1 1 calc R U . . .
H13B H -0.0193 0.2300 0.2414 0.069 Uiso 1 1 calc R U . . .
H13C H -0.0470 0.1043 0.3244 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2358(12) 0.0290(10) 0.3928(9) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.1903(12) -0.0670(11) 0.4635(9) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.1141 -0.0468 0.4994 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2549(13) -0.1938(11) 0.4833(10) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.2238 -0.2601 0.5335 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3630(11) -0.2239(11) 0.4310(9) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.4055 -0.3119 0.4447 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4128(11) -0.1290(10) 0.3579(9) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.4883 -0.1497 0.3213 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3477(12) -0.0054(10) 0.3419(9) 0.046(3) Uani 1 1 d . . . . .
N20 N 0.3718(10) 0.1074(8) 0.2704(7) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.4833(12) 0.1065(11) 0.2024(10) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.4306 0.1090 0.1128 0.074 Uiso 1 1 calc R U . . .
H21B H 0.5316 0.0178 0.2145 0.074 Uiso 1 1 calc R U . . .
H21C H 0.5618 0.1920 0.2347 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.996(6) . ?
Zn1 O1 2.018(6) 2_665 ?
Zn1 Br2 2.3292(14) . ?
Zn1 Br3 2.3314(13) . ?
Zn1 Zn1 3.012(2) 2_665 ?
Zn1B O1 1.65(4) . ?
Zn1B O1 2.23(5) 2_665 ?
Zn1B Br3B 2.22(6) . ?
Zn1B Br2B 2.29(6) . ?
Zn1B C2 2.34(5) . ?
Zn1B C3 2.57(5) . ?
Zn1B Zn1B 2.89(9) 2_665 ?
O1 C2 1.357(13) . ?
O1 Zn1 2.018(6) 2_665 ?
O1 Zn1B 2.23(5) 2_665 ?
C2 C3 1.391(13) . ?
C2 C7 1.410(14) . ?
C3 C4 1.360(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(13) . ?
C8 C9 1.352(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(12) . ?
C9 H9 0.9500 . ?
C10 N20 1.294(13) . ?
C10 C11 1.519(13) . ?
C11 C14 1.477(13) . ?
C11 C13 1.545(14) . ?
C11 C12 1.548(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.360(13) . ?
C14 C19 1.393(15) . ?
C15 C16 1.383(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.355(14) . ?
C18 H18 0.9500 . ?
C19 N20 1.411(10) . ?
N20 C21 1.474(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 82.7(3) . 2_665 ?
O1 Zn1 Br2 115.28(17) . . ?
O1 Zn1 Br2 112.27(18) 2_665 . ?
O1 Zn1 Br3 113.52(18) . . ?
O1 Zn1 Br3 115.64(17) 2_665 . ?
Br2 Zn1 Br3 113.86(6) . . ?
O1 Zn1 Zn1 41.65(19) . 2_665 ?
O1 Zn1 Zn1 41.09(19) 2_665 2_665 ?
Br2 Zn1 Zn1 122.47(6) . 2_665 ?
Br3 Zn1 Zn1 123.66(6) . 2_665 ?
O1 Zn1B O1 84.8(19) . 2_665 ?
O1 Zn1B Br3B 144(3) . . ?
O1 Zn1B Br3B 126(2) 2_665 . ?
O1 Zn1B Br2B 87(2) . . ?
O1 Zn1B Br2B 74.4(19) 2_665 . ?
Br3B Zn1B Br2B 117(3) . . ?
O1 Zn1B C2 34.5(11) . . ?
O1 Zn1B C2 115.5(19) 2_665 . ?
Br3B Zn1B C2 109(2) . . ?
Br2B Zn1B C2 109(2) . . ?
O1 Zn1B C3 64.5(17) . . ?
O1 Zn1B C3 128(2) 2_665 . ?
Br3B Zn1B C3 81(2) . . ?
Br2B Zn1B C3 138(2) . . ?
C2 Zn1B C3 32.5(8) . . ?
O1 Zn1B Zn1B 50.2(13) . 2_665 ?
O1 Zn1B Zn1B 34.6(12) 2_665 2_665 ?
Br3B Zn1B Zn1B 157(3) . 2_665 ?
Br2B Zn1B Zn1B 76(2) . 2_665 ?
C2 Zn1B Zn1B 82.1(19) . 2_665 ?
C3 Zn1B Zn1B 103(2) . 2_665 ?
C2 O1 Zn1B 102.0(19) . . ?
C2 O1 Zn1 126.7(5) . . ?
C2 O1 Zn1 121.5(5) . 2_665 ?
Zn1 O1 Zn1 97.3(3) . 2_665 ?
C2 O1 Zn1B 148.6(14) . 2_665 ?
Zn1B O1 Zn1B 95(2) . 2_665 ?
O1 C2 C3 119.9(9) . . ?
O1 C2 C7 121.0(8) . . ?
C3 C2 C7 119.0(10) . . ?
C3 C2 Zn1B 82.5(13) . . ?
C7 C2 Zn1B 149.5(14) . . ?
C4 C3 C2 121.4(9) . . ?
C4 C3 Zn1B 160.8(13) . . ?
C2 C3 Zn1B 65.0(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Zn1B C3 H3 57.8 . . ?
C3 C4 C5 120.8(9) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.7(10) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 122.3(9) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C8 124.8(10) . . ?
C2 C7 C6 117.6(9) . . ?
C8 C7 C6 117.5(9) . . ?
C9 C8 C7 129.5(9) . . ?
C9 C8 H8 115.2 . . ?
C7 C8 H8 115.2 . . ?
C8 C9 C10 124.1(10) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
N20 C10 C9 121.0(9) . . ?
N20 C10 C11 110.3(8) . . ?
C9 C10 C11 128.8(10) . . ?
C14 C11 C10 100.8(9) . . ?
C14 C11 C13 109.3(7) . . ?
C10 C11 C13 111.5(8) . . ?
C14 C11 C12 111.6(8) . . ?
C10 C11 C12 113.6(7) . . ?
C13 C11 C12 109.6(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.9(9) . . ?
C15 C14 C11 132.3(11) . . ?
C19 C14 C11 109.8(8) . . ?
C14 C15 C16 120.1(11) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.7(10) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 116.2(10) . . ?
C19 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
C18 C19 C14 124.0(8) . . ?
C18 C19 N20 128.8(10) . . ?
C14 C19 N20 107.2(9) . . ?
C10 N20 C19 111.8(8) . . ?
C10 N20 C21 126.1(8) . . ?
C19 N20 C21 122.0(9) . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1B O1 C2 -153.6(10) 2_665 . . . ?
Br3B Zn1B O1 C2 -1(5) . . . . ?
Br2B Zn1B O1 C2 131.8(16) . . . . ?
C3 Zn1B O1 C2 -17.1(9) . . . . ?
Zn1B Zn1B O1 C2 -153.6(10) 2_665 . . . ?
O1 Zn1B O1 Zn1B 0.000(1) 2_665 . . 2_665 ?
Br3B Zn1B O1 Zn1B 152(6) . . . 2_665 ?
Br2B Zn1B O1 Zn1B -74.7(18) . . . 2_665 ?
C2 Zn1B O1 Zn1B 153.6(10) . . . 2_665 ?
C3 Zn1B O1 Zn1B 136.5(14) . . . 2_665 ?
Zn1B O1 C2 C3 34(2) . . . . ?
Zn1 O1 C2 C3 59.3(11) . . . . ?
Zn1 O1 C2 C3 -70.7(10) 2_665 . . . ?
Zn1B O1 C2 C3 -87(2) 2_665 . . . ?
Zn1B O1 C2 C7 -145.7(19) . . . . ?
Zn1 O1 C2 C7 -120.9(8) . . . . ?
Zn1 O1 C2 C7 109.2(8) 2_665 . . . ?
Zn1B O1 C2 C7 93(2) 2_665 . . . ?
Zn1B O1 C2 Zn1B -122(2) 2_665 . . . ?
O1 C2 C3 C4 177.5(8) . . . . ?
C7 C2 C3 C4 -2.3(14) . . . . ?
Zn1B C2 C3 C4 -159.4(15) . . . . ?
O1 C2 C3 Zn1B -23.1(14) . . . . ?
C7 C2 C3 Zn1B 157.0(15) . . . . ?
C2 C3 C4 C5 -0.6(14) . . . . ?
Zn1B C3 C4 C5 -105(4) . . . . ?
C3 C4 C5 C6 2.9(14) . . . . ?
C4 C5 C6 C7 -2.3(14) . . . . ?
O1 C2 C7 C8 4.1(14) . . . . ?
C3 C2 C7 C8 -176.1(9) . . . . ?
Zn1B C2 C7 C8 -46(3) . . . . ?
O1 C2 C7 C6 -177.0(8) . . . . ?
C3 C2 C7 C6 2.9(13) . . . . ?
Zn1B C2 C7 C6 133(3) . . . . ?
C5 C6 C7 C2 -0.6(14) . . . . ?
C5 C6 C7 C8 178.4(9) . . . . ?
C2 C7 C8 C9 1.5(17) . . . . ?
C6 C7 C8 C9 -177.4(10) . . . . ?
C7 C8 C9 C10 177.6(10) . . . . ?
C8 C9 C10 N20 174.7(9) . . . . ?
C8 C9 C10 C11 -5.4(16) . . . . ?
N20 C10 C11 C14 0.3(10) . . . . ?
C9 C10 C11 C14 -179.6(9) . . . . ?
N20 C10 C11 C13 -115.7(9) . . . . ?
C9 C10 C11 C13 64.4(13) . . . . ?
N20 C10 C11 C12 119.9(9) . . . . ?
C9 C10 C11 C12 -60.1(13) . . . . ?
C10 C11 C14 C15 -177.9(10) . . . . ?
C13 C11 C14 C15 -60.4(14) . . . . ?
C12 C11 C14 C15 61.1(14) . . . . ?
C10 C11 C14 C19 -0.5(10) . . . . ?
C13 C11 C14 C19 117.0(9) . . . . ?
C12 C11 C14 C19 -121.5(9) . . . . ?
C19 C14 C15 C16 0.1(15) . . . . ?
C11 C14 C15 C16 177.3(10) . . . . ?
C14 C15 C16 C17 -0.7(16) . . . . ?
C15 C16 C17 C18 0.6(16) . . . . ?
C16 C17 C18 C19 0.0(14) . . . . ?
C17 C18 C19 C14 -0.6(14) . . . . ?
C17 C18 C19 N20 -177.9(9) . . . . ?
C15 C14 C19 C18 0.5(15) . . . . ?
C11 C14 C19 C18 -177.2(9) . . . . ?
C15 C14 C19 N20 178.4(8) . . . . ?
C11 C14 C19 N20 0.6(11) . . . . ?
C9 C10 N20 C19 180.0(9) . . . . ?
C11 C10 N20 C19 0.0(11) . . . . ?
C9 C10 N20 C21 -0.6(14) . . . . ?
C11 C10 N20 C21 179.5(8) . . . . ?
C18 C19 N20 C10 177.3(10) . . . . ?
C14 C19 N20 C10 -0.4(11) . . . . ?
C18 C19 N20 C21 -2.2(15) . . . . ?
C14 C19 N20 C21 -179.8(8) . . . . ?

_refine_diff_density_max         1.593
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.224


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_IPL4-SPB-ZnCl2Acet
_database_code_depnum_ccdc_archive 'CCDC 1891787'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_IPL4-SPB-ZnCl2Acet  
;
PROBLEM: Large Average Ueq of Residue Including       O1X      0.237 Check
RESPONSE: Disordered solvent molecule
;
# Added during the CSD deposition process: Friday 18 January 2019 10:39 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Cl4 N2 O2 Zn2, C3 H6 O'
_chemical_formula_sum            'C49 H48 Cl4 N2 O3 Zn2'
_chemical_formula_weight         985.43

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.8991(3)
_cell_length_b                   13.0969(4)
_cell_length_c                   19.8630(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.033(3)
_cell_angle_gamma                90
_cell_volume                     2315.04(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10091
_cell_measurement_theta_min      2.9830
_cell_measurement_theta_max      26.0070

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '150 images, ΔΦ 1.2° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15819
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4519
_reflns_number_gt                4188
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;
_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)+(0.0382P)²+1.0037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4519
_refine_ls_number_parameters     293
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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
ZN1B Zn -0.04630(2) 1.04780(2) 0.43248(2) 0.03997(9) Uani 1 1 d . . . . .
CL2B Cl 0.08627(7) 1.06336(5) 0.33955(3) 0.06012(15) Uani 1 1 d . . . . .
CL3B Cl -0.27939(6) 1.10612(5) 0.42924(3) 0.06067(15) Uani 1 1 d . . . . .
O1A O -0.04640(14) 0.90914(9) 0.47930(6) 0.0389(3) Uani 1 1 d . . . . .
C2A C -0.14331(19) 0.83262(13) 0.46724(9) 0.0369(4) Uani 1 1 d . . . . .
C3A C -0.2658(2) 0.82085(17) 0.51148(10) 0.0515(5) Uani 1 1 d . . . . .
H3A H -0.275755 0.865002 0.547880 0.062 Uiso 1 1 calc R U . . .
C4 C -0.3697(2) 0.74626(18) 0.50199(11) 0.0578(5) Uani 1 1 d . . . . .
H4A H -0.447557 0.738787 0.532829 0.069 Uiso 1 1 calc R U . . .
C5A C -0.3616(2) 0.68008(15) 0.44630(11) 0.0485(5) Uani 1 1 d . . . . .
C6A C -0.2418(2) 0.69046(14) 0.40014(10) 0.0424(4) Uani 1 1 d . . . . .
C7A C -0.12615(19) 0.76676(13) 0.41235(9) 0.0371(4) Uani 1 1 d . . . . .
C8A C 0.0019(2) 0.76983(14) 0.36841(9) 0.0421(4) Uani 1 1 d . . . . .
H8A H -0.010001 0.738224 0.326823 0.051 Uiso 1 1 calc R U . . .
C9A C 0.1370(2) 0.81274(15) 0.37989(9) 0.0442(4) Uani 1 1 d . . . . .
H9A H 0.151447 0.845263 0.421002 0.053 Uiso 1 1 calc R U . . .
C10A C 0.2588(2) 0.81200(14) 0.33390(9) 0.0397(4) Uani 1 1 d . . . . .
C11A C 0.2717(2) 0.75863(15) 0.26573(9) 0.0421(4) Uani 1 1 d . . . . .
C12A C 0.2518(3) 0.64234(16) 0.27137(12) 0.0570(5) Uani 1 1 d . . . . .
H12A H 0.269794 0.611440 0.228294 0.085 Uiso 1 1 calc R U . . .
H12B H 0.151188 0.627238 0.285682 0.085 Uiso 1 1 calc R U . . .
H12C H 0.321908 0.615721 0.303646 0.085 Uiso 1 1 calc R U . . .
C13A C 0.1598(2) 0.80363(18) 0.21464(10) 0.0537(5) Uani 1 1 d . . . . .
H13A H 0.186882 0.782103 0.170062 0.081 Uiso 1 1 calc R U . . .
H13B H 0.162516 0.876820 0.217061 0.081 Uiso 1 1 calc R U . . .
H13C H 0.060316 0.780059 0.224909 0.081 Uiso 1 1 calc R U . . .
C14A C 0.4310(2) 0.78598(15) 0.24652(10) 0.0444(4) Uani 1 1 d . . . . .
C15A C 0.5178(3) 0.75913(19) 0.19180(11) 0.0590(5) Uani 1 1 d . . . . .
H15A H 0.480104 0.715844 0.158728 0.071 Uiso 1 1 calc R U . . .
C16A C 0.6623(3) 0.7980(2) 0.18711(12) 0.0630(6) Uani 1 1 d . . . . .
H16A H 0.721889 0.780306 0.150473 0.076 Uiso 1 1 calc R U . . .
C17A C 0.7195(2) 0.86254(18) 0.23577(12) 0.0567(5) Uani 1 1 d . . . . .
H17A H 0.816394 0.888190 0.231069 0.068 Uiso 1 1 calc R U . . .
C18A C 0.6350(2) 0.88962(16) 0.29140(10) 0.0468(4) Uani 1 1 d . . . . .
H18A H 0.672372 0.932988 0.324491 0.056 Uiso 1 1 calc R U . . .
C19A C 0.4923(2) 0.84876(14) 0.29512(9) 0.0403(4) Uani 1 1 d . . . . .
N20A N 0.38401(17) 0.86246(12) 0.34651(7) 0.0407(3) Uani 1 1 d . . . . .
C21A C 0.4147(3) 0.92886(19) 0.40423(11) 0.0580(5) Uani 1 1 d . . . . .
H21A H 0.514721 0.955743 0.400722 0.070 Uiso 0.5 1 calc R U P . .
H21B H 0.343820 0.984123 0.404709 0.070 Uiso 0.5 1 calc R U P . .
H21C H 0.405581 0.890223 0.445098 0.070 Uiso 0.5 1 calc R U P . .
H21D H 0.328027 0.930983 0.432964 0.070 Uiso 0.5 1 calc R U P . .
H21E H 0.498928 0.902602 0.428977 0.070 Uiso 0.5 1 calc R U P . .
H21F H 0.437167 0.996503 0.388588 0.070 Uiso 0.5 1 calc R U P . .
C22A C -0.4715(3) 0.60313(19) 0.43662(14) 0.0662(6) Uani 1 1 d . . . . .
H22A H -0.548687 0.595721 0.467797 0.079 Uiso 1 1 calc R U . . .
C23A C -0.4656(3) 0.54044(19) 0.38270(16) 0.0758(8) Uani 1 1 d . . . . .
H23A H -0.537306 0.489435 0.377184 0.091 Uiso 1 1 calc R U . . .
C24A C -0.3515(3) 0.55270(18) 0.33539(16) 0.0753(8) Uani 1 1 d . . . . .
H24A H -0.349970 0.511148 0.297426 0.090 Uiso 1 1 calc R U . . .
C25A C -0.2412(3) 0.62489(17) 0.34371(13) 0.0592(6) Uani 1 1 d . . . . .
H25A H -0.165140 0.630680 0.311830 0.071 Uiso 1 1 calc R U . . .
O1X O 0.1314(18) 0.4993(17) 0.4275(7) 0.324(8) Uani 0.5 1 d D . P A -1
C2X C 0.0498(12) 0.5009(10) 0.4742(6) 0.148(4) Uani 0.5 1 d D . P A -1
C3X C 0.054(3) 0.5769(15) 0.5292(9) 0.242(14) Uani 0.5 1 d D . P A -1
H31X H 0.143218 0.617617 0.525228 0.363 Uiso 0.5 1 calc R U P A -1
H32X H 0.054040 0.542348 0.571785 0.363 Uiso 0.5 1 calc R U P A -1
H33X H -0.032885 0.620254 0.526224 0.363 Uiso 0.5 1 calc R U P A -1
C4X C -0.081(2) 0.4319(17) 0.4792(14) 0.235(13) Uani 0.5 1 d D . P A -1
H41X H -0.102012 0.418206 0.525774 0.352 Uiso 0.5 1 calc R U P A -1
H42X H -0.059192 0.369021 0.456437 0.352 Uiso 0.5 1 calc R U P A -1
H43X H -0.166886 0.463678 0.458785 0.352 Uiso 0.5 1 calc R U P A -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
ZN1B O1A 2.0170(12) 3_576 ?
ZN1B O1A 2.0403(12) . ?
ZN1B CL2B 2.2007(5) . ?
ZN1B CL3B 2.2114(6) . ?
ZN1B ZN1B 3.0725(4) 3_576 ?
O1A C2A 1.344(2) . ?
O1A ZN1B 2.0170(12) 3_576 ?
C2A C7A 1.399(2) . ?
C2A C3A 1.409(3) . ?
C3A C4 1.358(3) . ?
C3A H3A 0.9300 . ?
C4 C5A 1.407(3) . ?
C4 H4A 0.9300 . ?
C5A C6A 1.413(3) . ?
C5A C22A 1.417(3) . ?
C6A C25A 1.412(3) . ?
C6A C7A 1.455(2) . ?
C7A C8A 1.436(3) . ?
C8A C9A 1.346(3) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.418(3) . ?
C9A H9A 0.9300 . ?
C10A N20A 1.320(2) . ?
C10A C11A 1.528(2) . ?
C11A C14A 1.511(3) . ?
C11A C12A 1.538(3) . ?
C11A C13A 1.539(3) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C15A 1.379(3) . ?
C14A C19A 1.380(3) . ?
C15A C16A 1.387(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.381(3) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.383(3) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.381(3) . ?
C18A H18A 0.9300 . ?
C19A N20A 1.415(2) . ?
N20A C21A 1.465(2) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A C23A 1.350(4) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.394(4) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.373(3) . ?
C24A H24A 0.9300 . ?
C25A H25A 0.9300 . ?
O1X C2X 1.178(8) . ?
C2X C4X 1.478(9) . ?
C2X C3X 1.478(9) . ?
C3X H31X 0.9600 . ?
C3X H32X 0.9600 . ?
C3X H33X 0.9600 . ?
C4X H41X 0.9600 . ?
C4X H42X 0.9600 . ?
C4X H43X 0.9600 . ?

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
O1A ZN1B O1A 81.55(5) 3_576 . ?
O1A ZN1B CL2B 118.93(4) 3_576 . ?
O1A ZN1B CL2B 117.72(4) . . ?
O1A ZN1B CL3B 108.17(4) 3_576 . ?
O1A ZN1B CL3B 108.67(4) . . ?
CL2B ZN1B CL3B 116.55(2) . . ?
O1A ZN1B ZN1B 41.06(3) 3_576 3_576 ?
O1A ZN1B ZN1B 40.49(3) . 3_576 ?
CL2B ZN1B ZN1B 128.79(2) . 3_576 ?
CL3B ZN1B ZN1B 114.661(18) . 3_576 ?
C2A O1A ZN1B 128.73(11) . 3_576 ?
C2A O1A ZN1B 125.66(10) . . ?
ZN1B O1A ZN1B 98.45(5) 3_576 . ?
O1A C2A C7A 121.91(16) . . ?
O1A C2A C3A 117.86(16) . . ?
C7A C2A C3A 120.23(16) . . ?
C4 C3A C2A 121.27(19) . . ?
C4 C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4 C5A 121.13(19) . . ?
C3A C4 H4A 119.4 . . ?
C5A C4 H4A 119.4 . . ?
C4 C5A C6A 119.33(17) . . ?
C4 C5A C22A 120.6(2) . . ?
C6A C5A C22A 120.1(2) . . ?
C25A C6A C5A 117.39(18) . . ?
C25A C6A C7A 123.14(19) . . ?
C5A C6A C7A 119.47(17) . . ?
C2A C7A C8A 122.91(16) . . ?
C2A C7A C6A 118.42(16) . . ?
C8A C7A C6A 118.65(16) . . ?
C9A C8A C7A 128.13(17) . . ?
C9A C8A H8A 115.9 . . ?
C7A C8A H8A 115.9 . . ?
C8A C9A C10A 124.82(17) . . ?
C8A C9A H9A 117.6 . . ?
C10A C9A H9A 117.6 . . ?
N20A C10A C9A 121.35(16) . . ?
N20A C10A C11A 109.45(15) . . ?
C9A C10A C11A 129.19(16) . . ?
C14A C11A C10A 100.75(15) . . ?
C14A C11A C12A 111.20(16) . . ?
C10A C11A C12A 112.32(17) . . ?
C14A C11A C13A 110.44(16) . . ?
C10A C11A C13A 111.11(15) . . ?
C12A C11A C13A 110.66(17) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 118.80(19) . . ?
C15A C14A C11A 131.63(19) . . ?
C19A C14A C11A 109.57(16) . . ?
C14A C15A C16A 118.6(2) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A H15A 120.7 . . ?
C17A C16A C15A 121.3(2) . . ?
C17A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C16A C17A C18A 121.0(2) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A H17A 119.5 . . ?
C19A C18A C17A 116.37(19) . . ?
C19A C18A H18A 121.8 . . ?
C17A C18A H18A 121.8 . . ?
C14A C19A C18A 123.83(17) . . ?
C14A C19A N20A 108.12(16) . . ?
C18A C19A N20A 128.05(17) . . ?
C10A N20A C19A 112.01(15) . . ?
C10A N20A C21A 127.08(16) . . ?
C19A N20A C21A 120.88(16) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N20A C21A H21D 109.5 . . ?
H21A C21A H21D 141.1 . . ?
H21B C21A H21D 56.3 . . ?
H21C C21A H21D 56.3 . . ?
N20A C21A H21E 109.5 . . ?
H21A C21A H21E 56.3 . . ?
H21B C21A H21E 141.1 . . ?
H21C C21A H21E 56.3 . . ?
H21D C21A H21E 109.5 . . ?
N20A C21A H21F 109.5 . . ?
H21A C21A H21F 56.3 . . ?
H21B C21A H21F 56.3 . . ?
H21C C21A H21F 141.1 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C22A C5A 120.8(2) . . ?
C23A C22A H22A 119.6 . . ?
C5A C22A H22A 119.6 . . ?
C22A C23A C24A 119.6(2) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C25A C24A C23A 121.3(2) . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C6A 120.7(2) . . ?
C24A C25A H25A 119.6 . . ?
C6A C25A H25A 119.6 . . ?
O1X C2X C4X 121.9(12) . . ?
O1X C2X C3X 125.4(12) . . ?
C4X C2X C3X 112.4(10) . . ?
C2X C3X H31X 109.5 . . ?
C2X C3X H32X 109.5 . . ?
H31X C3X H32X 109.5 . . ?
C2X C3X H33X 109.5 . . ?
H31X C3X H33X 109.5 . . ?
H32X C3X H33X 109.5 . . ?
C2X C4X H41X 109.5 . . ?
C2X C4X H42X 109.5 . . ?
H41X C4X H42X 109.5 . . ?
C2X C4X H43X 109.5 . . ?
H41X C4X H43X 109.5 . . ?
H42X C4X H43X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
ZN1B O1A C2A C7A -135.73(14) 3_576 . . . ?
ZN1B O1A C2A C7A 80.43(19) . . . . ?
ZN1B O1A C2A C3A 45.0(2) 3_576 . . . ?
ZN1B O1A C2A C3A -98.79(18) . . . . ?
O1A C2A C3A C4 179.01(19) . . . . ?
C7A C2A C3A C4 -0.2(3) . . . . ?
C2A C3A C4 C5A -2.2(4) . . . . ?
C3A C4 C5A C6A 1.1(3) . . . . ?
C3A C4 C5A C22A -179.4(2) . . . . ?
C4 C5A C6A C25A -177.8(2) . . . . ?
C22A C5A C6A C25A 2.7(3) . . . . ?
C4 C5A C6A C7A 2.3(3) . . . . ?
C22A C5A C6A C7A -177.24(19) . . . . ?
O1A C2A C7A C8A 5.6(3) . . . . ?
C3A C2A C7A C8A -175.21(18) . . . . ?
O1A C2A C7A C6A -175.69(15) . . . . ?
C3A C2A C7A C6A 3.5(3) . . . . ?
C25A C6A C7A C2A 175.51(18) . . . . ?
C5A C6A C7A C2A -4.5(3) . . . . ?
C25A C6A C7A C8A -5.7(3) . . . . ?
C5A C6A C7A C8A 174.27(17) . . . . ?
C2A C7A C8A C9A 18.3(3) . . . . ?
C6A C7A C8A C9A -160.45(19) . . . . ?
C7A C8A C9A C10A 179.56(18) . . . . ?
C8A C9A C10A N20A 174.67(19) . . . . ?
C8A C9A C10A C11A -4.9(3) . . . . ?
N20A C10A C11A C14A 2.9(2) . . . . ?
C9A C10A C11A C14A -177.49(19) . . . . ?
N20A C10A C11A C12A 121.32(18) . . . . ?
C9A C10A C11A C12A -59.1(3) . . . . ?
N20A C10A C11A C13A -114.12(18) . . . . ?
C9A C10A C11A C13A 65.5(3) . . . . ?
C10A C11A C14A C15A 177.1(2) . . . . ?
C12A C11A C14A C15A 57.9(3) . . . . ?
C13A C11A C14A C15A -65.4(3) . . . . ?
C10A C11A C14A C19A -2.6(2) . . . . ?
C12A C11A C14A C19A -121.86(18) . . . . ?
C13A C11A C14A C19A 114.89(18) . . . . ?
C19A C14A C15A C16A -1.3(3) . . . . ?
C11A C14A C15A C16A 179.0(2) . . . . ?
C14A C15A C16A C17A -0.1(4) . . . . ?
C15A C16A C17A C18A 0.8(4) . . . . ?
C16A C17A C18A C19A 0.0(3) . . . . ?
C15A C14A C19A C18A 2.2(3) . . . . ?
C11A C14A C19A C18A -178.04(17) . . . . ?
C15A C14A C19A N20A -178.22(19) . . . . ?
C11A C14A C19A N20A 1.5(2) . . . . ?
C17A C18A C19A C14A -1.5(3) . . . . ?
C17A C18A C19A N20A 178.99(18) . . . . ?
C9A C10A N20A C19A 178.13(17) . . . . ?
C11A C10A N20A C19A -2.2(2) . . . . ?
C9A C10A N20A C21A -3.8(3) . . . . ?
C11A C10A N20A C21A 175.86(19) . . . . ?
C14A C19A N20A C10A 0.4(2) . . . . ?
C18A C19A N20A C10A -179.99(19) . . . . ?
C14A C19A N20A C21A -177.77(18) . . . . ?
C18A C19A N20A C21A 1.8(3) . . . . ?
C4 C5A C22A C23A 179.0(2) . . . . ?
C6A C5A C22A C23A -1.5(3) . . . . ?
C5A C22A C23A C24A -1.1(4) . . . . ?
C22A C23A C24A C25A 2.5(4) . . . . ?
C23A C24A C25A C6A -1.2(4) . . . . ?
C5A C6A C25A C24A -1.4(3) . . . . ?
C7A C6A C25A C24A 178.6(2) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.044


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_VS179f_SPNO2_ZnCl2
_database_code_depnum_ccdc_archive 'CCDC 1891791'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Cl2 N2 O3 Zn'
_chemical_formula_sum            'C19 H18 Cl2 N2 O3 Zn'
_chemical_formula_weight         458.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1410 0.1490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3070 1.3540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.659(4)
_cell_length_b                   15.216(3)
_cell_length_c                   6.9834(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.06(2)
_cell_angle_gamma                90
_cell_volume                     1871.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    325
_cell_measurement_theta_min      1.6960
_cell_measurement_theta_max      21.8190

_exptl_crystal_description       needle
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.471
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.68683
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       
;
'360 images, ΔΦ 1.0° '
'360 images, ΔΦ 1.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1938
_diffrn_reflns_av_unetI/netI     0.1879
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         20.079
_diffrn_reflns_theta_full        20.079
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1938
_reflns_number_gt                1148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+7.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1938
_refine_ls_number_parameters     248
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.052
_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
Zn1 Zn 0.13603(13) 0.18280(13) 0.2544(3) 0.0275(7) Uani 1 1 d . . . . .
Cl2 Cl 0.0727(2) 0.2488(3) -0.0079(7) 0.0272(12) Uani 1 1 d . . . . .
Cl3 Cl 0.1253(3) 0.0403(3) 0.2632(8) 0.0361(13) Uani 1 1 d . . . . .
O1A O 0.2318(7) 0.2385(7) 0.2552(18) 0.028(3) Uani 1 1 d . . . . .
C2A C 0.2992(11) 0.2238(12) 0.329(3) 0.028(5) Uani 1 1 d . . . . .
C3A C 0.3250(11) 0.1357(12) 0.356(2) 0.025(5) Uani 1 1 d . . . . .
H3A H 0.2919 0.0880 0.3224 0.030 Uiso 1 1 calc R U . . .
C4A C 0.3957(10) 0.1205(12) 0.428(2) 0.021(4) Uani 1 1 d . U . . .
H4A H 0.4133 0.0621 0.4490 0.025 Uiso 1 1 calc R U . . .
C5A C 0.4436(9) 0.1917(13) 0.473(3) 0.029(5) Uani 1 1 d . . . . .
C6A C 0.4226(9) 0.2747(11) 0.451(2) 0.016(4) Uani 1 1 d . U . . .
H6A H 0.4578 0.3205 0.4829 0.019 Uiso 1 1 calc R U . . .
C7A C 0.3475(10) 0.2952(12) 0.379(3) 0.025(5) Uani 1 1 d . . . . .
C8A C 0.3239(10) 0.3836(12) 0.376(2) 0.018(4) Uani 1 1 d . U . . .
H8A H 0.3623 0.4258 0.4086 0.021 Uiso 1 1 calc R U . . .
C9A C 0.2556(11) 0.4149(10) 0.334(3) 0.023(5) Uani 1 1 d . . . . .
H9A H 0.2168 0.3735 0.2986 0.027 Uiso 1 1 calc R U . . .
C10A C 0.2345(10) 0.5024(11) 0.336(2) 0.021(5) Uani 1 1 d . U . . .
C11A C 0.2861(10) 0.5824(10) 0.368(2) 0.016(4) Uani 1 1 d . U . . .
C12A C 0.3421(11) 0.5892(11) 0.209(3) 0.035(5) Uani 1 1 d . U . . .
H12A H 0.3168 0.5702 0.0861 0.052 Uiso 1 1 calc R U . . .
H12B H 0.3862 0.5514 0.2409 0.052 Uiso 1 1 calc R U . . .
H12C H 0.3590 0.6502 0.1975 0.052 Uiso 1 1 calc R U . . .
C13A C 0.3274(11) 0.5822(12) 0.564(3) 0.034(5) Uani 1 1 d . . . . .
H13A H 0.3546 0.6378 0.5849 0.051 Uiso 1 1 calc R U . . .
H13B H 0.3636 0.5333 0.5733 0.051 Uiso 1 1 calc R U . . .
H13C H 0.2907 0.5752 0.6621 0.051 Uiso 1 1 calc R U . . .
C14A C 0.2311(11) 0.6579(11) 0.346(2) 0.023(5) Uani 1 1 d . . . . .
C15A C 0.2404(11) 0.7458(12) 0.357(3) 0.028(5) Uani 1 1 d . . . . .
H15A H 0.2897 0.7702 0.3829 0.034 Uiso 1 1 calc R U . . .
C16A C 0.1798(10) 0.7984(12) 0.332(2) 0.021(5) Uani 1 1 d . U . . .
H16A H 0.1867 0.8601 0.3448 0.026 Uiso 1 1 calc R U . . .
C17A C 0.1071(10) 0.7661(11) 0.288(3) 0.026(5) Uani 1 1 d . U . . .
H17A H 0.0664 0.8060 0.2616 0.032 Uiso 1 1 calc R U . . .
C18A C 0.0932(10) 0.6766(11) 0.281(2) 0.021(4) Uani 1 1 d . . . . .
H18A H 0.0436 0.6526 0.2623 0.025 Uiso 1 1 calc R U . . .
C19A C 0.1586(10) 0.6242(11) 0.305(2) 0.024(5) Uani 1 1 d . U . . .
N20A N 0.1633(8) 0.5323(9) 0.3067(19) 0.022(4) Uani 1 1 d . . . . .
C21A C 0.0985(11) 0.4773(11) 0.264(3) 0.044(6) Uani 1 1 d . . . . .
H21A H 0.0950 0.4621 0.1275 0.066 Uiso 1 1 calc R U . . .
H21B H 0.0524 0.5087 0.2950 0.066 Uiso 1 1 calc R U . . .
H21C H 0.1036 0.4235 0.3411 0.066 Uiso 1 1 calc R U . . .
N22A N 0.5211(10) 0.1737(12) 0.559(2) 0.034(4) Uani 1 1 d . . . . .
O23A O 0.5367(7) 0.0957(9) 0.6000(19) 0.040(4) Uani 1 1 d . . . . .
O24A O 0.5626(7) 0.2350(9) 0.5897(19) 0.035(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1A 1.891(12) . ?
Zn1 Cl3 2.179(4) . ?
Zn1 Cl2 2.308(5) . ?
Zn1 Cl2 2.314(5) 4_566 ?
Cl2 Zn1 2.314(5) 4_565 ?
O1A C2A 1.28(2) . ?
C2A C7A 1.41(2) . ?
C2A C3A 1.42(2) . ?
C3A C4A 1.33(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.40(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.32(2) . ?
C5A N22A 1.48(2) . ?
C6A C7A 1.42(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.41(3) . ?
C8A C9A 1.31(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.38(2) . ?
C9A H9A 0.9500 . ?
C10A N20A 1.34(2) . ?
C10A C11A 1.53(2) . ?
C11A C14A 1.50(2) . ?
C11A C13A 1.51(3) . ?
C11A C12A 1.55(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.35(2) . ?
C14A C19A 1.39(2) . ?
C15A C16A 1.34(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.39(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.38(2) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.40(2) . ?
C18A H18A 0.9500 . ?
C19A N20A 1.40(2) . ?
N20A C21A 1.43(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A O24A 1.195(19) . ?
N22A O23A 1.247(19) . ?

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
O1A Zn1 Cl3 121.7(4) . . ?
O1A Zn1 Cl2 101.0(4) . . ?
Cl3 Zn1 Cl2 114.7(2) . . ?
O1A Zn1 Cl2 105.9(4) . 4_566 ?
Cl3 Zn1 Cl2 112.3(2) . 4_566 ?
Cl2 Zn1 Cl2 98.16(14) . 4_566 ?
Zn1 Cl2 Zn1 122.2(2) . 4_565 ?
C2A O1A Zn1 136.7(12) . . ?
O1A C2A C7A 119.5(17) . . ?
O1A C2A C3A 119.7(17) . . ?
C7A C2A C3A 120.7(17) . . ?
C4A C3A C2A 119.6(17) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3A C4A C5A 119.1(16) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 123.7(16) . . ?
C6A C5A N22A 117.8(17) . . ?
C4A C5A N22A 118.4(16) . . ?
C5A C6A C7A 120.0(16) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C8A C7A C2A 124.0(17) . . ?
C8A C7A C6A 119.0(16) . . ?
C2A C7A C6A 116.8(16) . . ?
C9A C8A C7A 128.2(17) . . ?
C9A C8A H8A 115.9 . . ?
C7A C8A H8A 115.9 . . ?
C8A C9A C10A 126.3(17) . . ?
C8A C9A H9A 116.9 . . ?
C10A C9A H9A 116.9 . . ?
N20A C10A C9A 125.2(16) . . ?
N20A C10A C11A 107.2(14) . . ?
C9A C10A C11A 127.7(16) . . ?
C14A C11A C13A 111.3(14) . . ?
C14A C11A C10A 102.7(14) . . ?
C13A C11A C10A 112.1(14) . . ?
C14A C11A C12A 108.5(13) . . ?
C13A C11A C12A 111.2(15) . . ?
C10A C11A C12A 110.7(14) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 119.0(17) . . ?
C15A C14A C11A 132.4(18) . . ?
C19A C14A C11A 108.5(15) . . ?
C16A C15A C14A 119.4(19) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C15A C16A C17A 122.4(17) . . ?
C15A C16A H16A 118.8 . . ?
C17A C16A H16A 118.8 . . ?
C18A C17A C16A 121.0(17) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C19A 114.4(17) . . ?
C17A C18A H18A 122.8 . . ?
C19A C18A H18A 122.8 . . ?
C14A C19A N20A 108.2(15) . . ?
C14A C19A C18A 123.6(16) . . ?
N20A C19A C18A 128.1(16) . . ?
C10A N20A C19A 113.3(14) . . ?
C10A N20A C21A 124.2(15) . . ?
C19A N20A C21A 122.3(15) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O24A N22A O23A 125.5(16) . . ?
O24A N22A C5A 117.7(16) . . ?
O23A N22A C5A 116.8(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3 Zn1 O1A C2A -33(2) . . . . ?
Cl2 Zn1 O1A C2A -161.7(18) . . . . ?
Cl2 Zn1 O1A C2A 96.5(18) 4_566 . . . ?
Zn1 O1A C2A C7A -149.1(14) . . . . ?
Zn1 O1A C2A C3A 32(3) . . . . ?
O1A C2A C3A C4A 178.5(17) . . . . ?
C7A C2A C3A C4A 0(3) . . . . ?
C2A C3A C4A C5A -1(3) . . . . ?
C3A C4A C5A C6A 1(3) . . . . ?
C3A C4A C5A N22A 178.1(16) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
N22A C5A C6A C7A -176.5(15) . . . . ?
O1A C2A C7A C8A 8(3) . . . . ?
C3A C2A C7A C8A -172.9(17) . . . . ?
O1A C2A C7A C6A -177.0(16) . . . . ?
C3A C2A C7A C6A 2(3) . . . . ?
C5A C6A C7A C8A 173.1(17) . . . . ?
C5A C6A C7A C2A -2(3) . . . . ?
C2A C7A C8A C9A 2(3) . . . . ?
C6A C7A C8A C9A -172.5(17) . . . . ?
C7A C8A C9A C10A 178.7(17) . . . . ?
C8A C9A C10A N20A -174.8(17) . . . . ?
C8A C9A C10A C11A 7(3) . . . . ?
N20A C10A C11A C14A -1.2(17) . . . . ?
C9A C10A C11A C14A 177.7(17) . . . . ?
N20A C10A C11A C13A 118.3(16) . . . . ?
C9A C10A C11A C13A -63(2) . . . . ?
N20A C10A C11A C12A -116.9(15) . . . . ?
C9A C10A C11A C12A 62(2) . . . . ?
C13A C11A C14A C15A 60(3) . . . . ?
C10A C11A C14A C15A 180(2) . . . . ?
C12A C11A C14A C15A -63(2) . . . . ?
C13A C11A C14A C19A -120.7(16) . . . . ?
C10A C11A C14A C19A -0.6(17) . . . . ?
C12A C11A C14A C19A 116.6(16) . . . . ?
C19A C14A C15A C16A 1(3) . . . . ?
C11A C14A C15A C16A -179.6(17) . . . . ?
C14A C15A C16A C17A -2(3) . . . . ?
C15A C16A C17A C18A 5(3) . . . . ?
C16A C17A C18A C19A -6(3) . . . . ?
C15A C14A C19A N20A -178.4(16) . . . . ?
C11A C14A C19A N20A 2.2(19) . . . . ?
C15A C14A C19A C18A -2(3) . . . . ?
C11A C14A C19A C18A 178.1(16) . . . . ?
C17A C18A C19A C14A 5(3) . . . . ?
C17A C18A C19A N20A 179.6(17) . . . . ?
C9A C10A N20A C19A -176.2(16) . . . . ?
C11A C10A N20A C19A 2.7(18) . . . . ?
C9A C10A N20A C21A -1(3) . . . . ?
C11A C10A N20A C21A 177.6(16) . . . . ?
C14A C19A N20A C10A -3(2) . . . . ?
C18A C19A N20A C10A -178.8(17) . . . . ?
C14A C19A N20A C21A -178.2(17) . . . . ?
C18A C19A N20A C21A 6(3) . . . . ?
C6A C5A N22A O24A -6(3) . . . . ?
C4A C5A N22A O24A 177.0(16) . . . . ?
C6A C5A N22A O23A 171.8(16) . . . . ?
C4A C5A N22A O23A -5(2) . . . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.167


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_VS-spno2-zncl2hcl-rot
_database_code_depnum_ccdc_archive 'CCDC 1891793'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Cl3 N2 O3 Zn, C19 H19 N2 O3'
_chemical_formula_sum            'C38 H37 Cl3 N4 O6 Zn'
_chemical_formula_weight         817.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.8909(7)
_cell_length_b                   12.6582(7)
_cell_length_c                   25.0471(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.073(6)
_cell_angle_gamma                90
_cell_volume                     3732.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7168
_cell_measurement_theta_min      2.9130
_cell_measurement_theta_max      25.1930

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '133 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25852
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         25.284
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6756
_reflns_number_gt                5263
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_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)+(0.0396P)²+4.1961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6756
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
O1A O 0.19221(18) 0.59049(15) 0.46021(8) 0.0271(5) Uani 1 1 d . . . . .
C2A C 0.1571(2) 0.5644(2) 0.50489(11) 0.0213(6) Uani 1 1 d . . . . .
C3A C 0.1267(3) 0.6426(2) 0.54170(12) 0.0246(7) Uani 1 1 d . . . . .
H3A H 0.137913 0.715070 0.534190 0.029 Uiso 1 1 calc R U . . .
C4A C 0.0823(2) 0.6160(2) 0.58714(11) 0.0230(6) Uani 1 1 d . . . . .
H4A H 0.060003 0.669559 0.610072 0.028 Uiso 1 1 calc R U . . .
C5A C 0.0699(2) 0.5092(2) 0.59983(11) 0.0219(6) Uani 1 1 d . . . . .
C6A C 0.1011(2) 0.4301(2) 0.56684(11) 0.0213(6) Uani 1 1 d . . . . .
H6A H 0.092543 0.358212 0.576468 0.026 Uiso 1 1 calc R U . . .
C7A C 0.1455(2) 0.4547(2) 0.51924(11) 0.0202(6) Uani 1 1 d . . . . .
C8A C 0.1730(2) 0.3676(2) 0.48634(11) 0.0216(6) Uani 1 1 d . . . . .
H8A H 0.160268 0.299039 0.499742 0.026 Uiso 1 1 calc R U . . .
C9A C 0.2149(2) 0.3710(2) 0.43840(12) 0.0227(6) Uani 1 1 d . . . . .
H9A H 0.229012 0.438397 0.423992 0.027 Uiso 1 1 calc R U . . .
C10A C 0.2387(2) 0.2802(2) 0.40871(11) 0.0217(6) Uani 1 1 d . . . . .
C11A C 0.2296(3) 0.1633(2) 0.42316(11) 0.0220(6) Uani 1 1 d . . . . .
C12A C 0.3055(3) 0.1350(3) 0.47614(13) 0.0399(9) Uani 1 1 d . . . . .
H12A H 0.305399 0.058297 0.481327 0.060 Uiso 1 1 calc R U . . .
H12B H 0.276149 0.169621 0.506359 0.060 Uiso 1 1 calc R U . . .
H12C H 0.383211 0.159189 0.474483 0.060 Uiso 1 1 calc R U . . .
C13A C 0.1048(3) 0.1313(2) 0.42479(13) 0.0327(8) Uani 1 1 d . . . . .
H13A H 0.100129 0.054584 0.429302 0.049 Uiso 1 1 calc R U . . .
H13B H 0.058384 0.152230 0.390993 0.049 Uiso 1 1 calc R U . . .
H13C H 0.076769 0.166755 0.455098 0.049 Uiso 1 1 calc R U . . .
C14A C 0.2735(2) 0.1105(2) 0.37585(11) 0.0236(7) Uani 1 1 d . . . . .
C15A C 0.2912(3) 0.0052(2) 0.36518(13) 0.0309(7) Uani 1 1 d . . . . .
H15A H 0.275295 -0.048309 0.389660 0.037 Uiso 1 1 calc R U . . .
C16A C 0.3332(3) -0.0206(3) 0.31730(13) 0.0333(8) Uani 1 1 d . . . . .
H16A H 0.346973 -0.092578 0.309543 0.040 Uiso 1 1 calc R U . . .
C17A C 0.3553(3) 0.0571(3) 0.28090(13) 0.0308(7) Uani 1 1 d . . . . .
H17A H 0.382705 0.037464 0.248477 0.037 Uiso 1 1 calc R U . . .
C18A C 0.3376(3) 0.1634(3) 0.29140(12) 0.0267(7) Uani 1 1 d . . . . .
H18A H 0.352020 0.217324 0.266851 0.032 Uiso 1 1 calc R U . . .
C19A C 0.2977(2) 0.1866(2) 0.33965(11) 0.0205(6) Uani 1 1 d . . . . .
N20A N 0.2744(2) 0.28800(18) 0.36046(9) 0.0210(5) Uani 1 1 d . . . . .
C21A C 0.2911(3) 0.3844(2) 0.33039(13) 0.0298(7) Uani 1 1 d . . . . .
H21A H 0.251361 0.377958 0.293509 0.045 Uiso 1 1 calc R U . . .
H21B H 0.372382 0.395011 0.329366 0.045 Uiso 1 1 calc R U . . .
H21C H 0.260657 0.444954 0.348136 0.045 Uiso 1 1 calc R U . . .
N22A N 0.0242(2) 0.4815(2) 0.64844(10) 0.0252(6) Uani 1 1 d . . . . .
O23A O -0.0279(2) 0.55032(17) 0.67033(9) 0.0346(5) Uani 1 1 d . . . . .
O24A O 0.0397(2) 0.39178(17) 0.66697(9) 0.0355(5) Uani 1 1 d . . . . .
O1B O 0.51952(19) 0.80617(19) 0.42168(10) 0.0392(6) Uani 1 1 d . . . . .
H1B H 0.457924 0.800321 0.434237 0.059 Uiso 1 1 calc R U . . .
C2B C 0.5533(3) 0.7112(3) 0.40727(13) 0.0310(7) Uani 1 1 d . . . . .
C3B C 0.5090(3) 0.6161(3) 0.42410(14) 0.0372(8) Uani 1 1 d . . . . .
H3B H 0.455519 0.617106 0.448943 0.045 Uiso 1 1 calc R U . . .
C4B C 0.5428(3) 0.5214(3) 0.40474(14) 0.0384(8) Uani 1 1 d . . . . .
H4B H 0.512973 0.456871 0.416108 0.046 Uiso 1 1 calc R U . . .
C5B C 0.6218(3) 0.5210(3) 0.36797(13) 0.0314(8) Uani 1 1 d . . . . .
C6B C 0.6714(3) 0.6131(3) 0.35340(12) 0.0288(7) Uani 1 1 d . . . . .
H6B H 0.726871 0.610710 0.329590 0.035 Uiso 1 1 calc R U . . .
C7B C 0.6401(3) 0.7097(3) 0.37358(12) 0.0286(7) Uani 1 1 d . . . . .
C8B C 0.6897(3) 0.8097(3) 0.36038(12) 0.0295(7) Uani 1 1 d . . . . .
H8B H 0.651402 0.872263 0.368503 0.035 Uiso 1 1 calc R U . . .
C9B C 0.7849(3) 0.8214(2) 0.33768(12) 0.0276(7) Uani 1 1 d . . . . .
H9B H 0.824964 0.759379 0.330226 0.033 Uiso 1 1 calc R U . . .
C10B C 0.8299(3) 0.9212(2) 0.32400(11) 0.0239(7) Uani 1 1 d . . . . .
C11B C 0.7800(3) 1.0318(2) 0.32949(12) 0.0266(7) Uani 1 1 d . . . . .
C12B C 0.6584(3) 1.0433(3) 0.29902(15) 0.0387(8) Uani 1 1 d . . . . .
H12D H 0.634371 1.117215 0.300052 0.058 Uiso 1 1 calc R U . . .
H12E H 0.606392 0.998761 0.316231 0.058 Uiso 1 1 calc R U . . .
H12F H 0.657238 1.021147 0.261457 0.058 Uiso 1 1 calc R U . . .
C13B C 0.7840(3) 1.0615(3) 0.38989(14) 0.0402(9) Uani 1 1 d . . . . .
H13D H 0.763949 1.136173 0.392860 0.060 Uiso 1 1 calc R U . . .
H13E H 0.860729 1.049432 0.408867 0.060 Uiso 1 1 calc R U . . .
H13F H 0.729751 1.017703 0.406049 0.060 Uiso 1 1 calc R U . . .
C14B C 0.8629(3) 1.0985(2) 0.30328(12) 0.0263(7) Uani 1 1 d . . . . .
C15B C 0.8651(3) 1.2057(3) 0.29246(13) 0.0342(8) Uani 1 1 d . . . . .
H15B H 0.808029 1.251359 0.302303 0.041 Uiso 1 1 calc R U . . .
C16B C 0.9529(3) 1.2450(3) 0.26683(13) 0.0367(8) Uani 1 1 d . . . . .
H16B H 0.954847 1.318277 0.258857 0.044 Uiso 1 1 calc R U . . .
C17B C 1.0374(3) 1.1800(3) 0.25269(13) 0.0346(8) Uani 1 1 d . . . . .
H17B H 1.096443 1.209453 0.235512 0.041 Uiso 1 1 calc R U . . .
C18B C 1.0373(3) 1.0717(3) 0.26325(12) 0.0299(7) Uani 1 1 d . . . . .
H18B H 1.094799 1.026206 0.253764 0.036 Uiso 1 1 calc R U . . .
C19B C 0.9482(3) 1.0343(2) 0.28843(12) 0.0251(7) Uani 1 1 d . . . . .
N20B N 0.9246(2) 0.92850(19) 0.30216(10) 0.0238(6) Uani 1 1 d . . . . .
C21B C 0.9993(3) 0.8411(3) 0.29075(14) 0.0336(8) Uani 1 1 d . . . . .
H21D H 1.077199 0.867287 0.292044 0.050 Uiso 1 1 calc R U . . .
H21E H 0.973013 0.812473 0.254820 0.050 Uiso 1 1 calc R U . . .
H21F H 0.997408 0.785467 0.317802 0.050 Uiso 1 1 calc R U . . .
N22B N 0.6486(3) 0.4218(2) 0.34266(12) 0.0385(7) Uani 1 1 d . . . . .
O23B O 0.7196(2) 0.42408(19) 0.31077(10) 0.0425(6) Uani 1 1 d . . . . .
O24B O 0.5981(3) 0.3413(2) 0.35281(12) 0.0577(8) Uani 1 1 d . . . . .
ZN1C Zn 0.19958(3) 0.73522(3) 0.43130(2) 0.02508(11) Uani 1 1 d . . . . .
CL1C Cl 0.03810(7) 0.82914(6) 0.43234(3) 0.0340(2) Uani 1 1 d . . . . .
CL2C Cl 0.33731(8) 0.81417(8) 0.49160(4) 0.0437(2) Uani 1 1 d . . . . .
CL3C Cl 0.25280(7) 0.70555(7) 0.34991(3) 0.03325(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.291(3) . ?
O1A ZN1C 1.9764(19) . ?
C2A C3A 1.432(4) . ?
C2A C7A 1.447(4) . ?
C3A C4A 1.362(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.402(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.382(4) . ?
C5A N22A 1.444(4) . ?
C6A C7A 1.405(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.441(4) . ?
C8A C9A 1.364(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.420(4) . ?
C9A H9A 0.9500 . ?
C10A N20A 1.340(4) . ?
C10A C11A 1.531(4) . ?
C11A C14A 1.515(4) . ?
C11A C12A 1.538(4) . ?
C11A C13A 1.544(4) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C19A 1.381(4) . ?
C14A C15A 1.382(4) . ?
C15A C16A 1.401(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.391(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.393(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.390(4) . ?
C18A H18A 0.9500 . ?
C19A N20A 1.427(4) . ?
N20A C21A 1.463(4) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A O24A 1.231(3) . ?
N22A O23A 1.240(3) . ?
O1B C2B 1.333(4) . ?
O1B H1B 0.8400 . ?
C2B C3B 1.403(5) . ?
C2B C7B 1.423(4) . ?
C3B C4B 1.373(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.405(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.379(5) . ?
C5B N22B 1.462(4) . ?
C6B C7B 1.393(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.454(5) . ?
C8B C9B 1.345(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.433(4) . ?
C9B H9B 0.9500 . ?
C10B N20B 1.322(4) . ?
C10B C11B 1.534(4) . ?
C11B C14B 1.517(4) . ?
C11B C12B 1.544(4) . ?
C11B C13B 1.553(4) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.384(4) . ?
C14B C19B 1.390(4) . ?
C15B C16B 1.392(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.382(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.395(5) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.390(4) . ?
C18B H18B 0.9500 . ?
C19B N20B 1.420(4) . ?
N20B C21B 1.471(4) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N22B O24B 1.227(4) . ?
N22B O23B 1.241(4) . ?
ZN1C CL3C 2.2494(8) . ?
ZN1C CL1C 2.2617(9) . ?
ZN1C CL2C 2.2952(10) . ?

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
C2A O1A ZN1C 126.21(18) . . ?
O1A C2A C3A 121.5(3) . . ?
O1A C2A C7A 121.0(3) . . ?
C3A C2A C7A 117.5(3) . . ?
C4A C3A C2A 122.0(3) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C3A C4A C5A 119.5(3) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 121.2(3) . . ?
C6A C5A N22A 119.5(3) . . ?
C4A C5A N22A 119.3(3) . . ?
C5A C6A C7A 120.7(3) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A H6A 119.6 . . ?
C6A C7A C8A 117.3(3) . . ?
C6A C7A C2A 119.0(3) . . ?
C8A C7A C2A 123.7(3) . . ?
C9A C8A C7A 128.3(3) . . ?
C9A C8A H8A 115.9 . . ?
C7A C8A H8A 115.9 . . ?
C8A C9A C10A 124.0(3) . . ?
C8A C9A H9A 118.0 . . ?
C10A C9A H9A 118.0 . . ?
N20A C10A C9A 121.6(3) . . ?
N20A C10A C11A 109.1(2) . . ?
C9A C10A C11A 129.3(3) . . ?
C14A C11A C10A 101.4(2) . . ?
C14A C11A C12A 110.4(2) . . ?
C10A C11A C12A 112.1(3) . . ?
C14A C11A C13A 110.0(2) . . ?
C10A C11A C13A 111.1(2) . . ?
C12A C11A C13A 111.4(3) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C19A C14A C15A 119.6(3) . . ?
C19A C14A C11A 109.5(2) . . ?
C15A C14A C11A 130.9(3) . . ?
C14A C15A C16A 118.2(3) . . ?
C14A C15A H15A 120.9 . . ?
C16A C15A H15A 120.9 . . ?
C17A C16A C15A 121.2(3) . . ?
C17A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C16A C17A C18A 120.8(3) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C19A C18A C17A 116.5(3) . . ?
C19A C18A H18A 121.7 . . ?
C17A C18A H18A 121.7 . . ?
C14A C19A C18A 123.5(3) . . ?
C14A C19A N20A 108.5(2) . . ?
C18A C19A N20A 127.9(3) . . ?
C10A N20A C19A 111.4(2) . . ?
C10A N20A C21A 127.6(3) . . ?
C19A N20A C21A 121.0(2) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O24A N22A O23A 122.6(2) . . ?
O24A N22A C5A 119.2(2) . . ?
O23A N22A C5A 118.2(2) . . ?
C2B O1B H1B 109.5 . . ?
O1B C2B C3B 123.6(3) . . ?
O1B C2B C7B 116.4(3) . . ?
C3B C2B C7B 120.1(3) . . ?
C4B C3B C2B 120.1(3) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 119.4(3) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C6B C5B C4B 121.4(3) . . ?
C6B C5B N22B 118.9(3) . . ?
C4B C5B N22B 119.6(3) . . ?
C5B C6B C7B 120.0(3) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 118.7(3) . . ?
C6B C7B C8B 123.0(3) . . ?
C2B C7B C8B 118.3(3) . . ?
C9B C8B C7B 125.8(3) . . ?
C9B C8B H8B 117.1 . . ?
C7B C8B H8B 117.1 . . ?
C8B C9B C10B 124.3(3) . . ?
C8B C9B H9B 117.9 . . ?
C10B C9B H9B 117.9 . . ?
N20B C10B C9B 121.9(3) . . ?
N20B C10B C11B 109.7(3) . . ?
C9B C10B C11B 128.4(3) . . ?
C14B C11B C10B 100.7(2) . . ?
C14B C11B C12B 110.7(3) . . ?
C10B C11B C12B 112.9(3) . . ?
C14B C11B C13B 110.7(3) . . ?
C10B C11B C13B 110.5(3) . . ?
C12B C11B C13B 110.9(3) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15B C14B C19B 119.1(3) . . ?
C15B C14B C11B 131.5(3) . . ?
C19B C14B C11B 109.4(3) . . ?
C14B C15B C16B 118.4(3) . . ?
C14B C15B H15B 120.8 . . ?
C16B C15B H15B 120.8 . . ?
C17B C16B C15B 121.6(3) . . ?
C17B C16B H16B 119.2 . . ?
C15B C16B H16B 119.2 . . ?
C16B C17B C18B 121.0(3) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C19B C18B C17B 116.2(3) . . ?
C19B C18B H18B 121.9 . . ?
C17B C18B H18B 121.9 . . ?
C18B C19B C14B 123.6(3) . . ?
C18B C19B N20B 128.3(3) . . ?
C14B C19B N20B 108.1(3) . . ?
C10B N20B C19B 112.0(2) . . ?
C10B N20B C21B 126.9(3) . . ?
C19B N20B C21B 121.1(3) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O24B N22B O23B 123.4(3) . . ?
O24B N22B C5B 118.7(3) . . ?
O23B N22B C5B 117.9(3) . . ?
O1A ZN1C CL3C 102.11(6) . . ?
O1A ZN1C CL1C 113.68(7) . . ?
CL3C ZN1C CL1C 116.46(3) . . ?
O1A ZN1C CL2C 103.10(7) . . ?
CL3C ZN1C CL2C 113.80(3) . . ?
CL1C ZN1C CL2C 106.98(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
ZN1C O1A C2A C3A -5.1(4) . . . . ?
ZN1C O1A C2A C7A 174.00(19) . . . . ?
O1A C2A C3A C4A 175.5(3) . . . . ?
C7A C2A C3A C4A -3.7(4) . . . . ?
C2A C3A C4A C5A 2.6(4) . . . . ?
C3A C4A C5A C6A -0.4(4) . . . . ?
C3A C4A C5A N22A 179.2(3) . . . . ?
C4A C5A C6A C7A -0.6(4) . . . . ?
N22A C5A C6A C7A 179.8(2) . . . . ?
C5A C6A C7A C8A -178.3(3) . . . . ?
C5A C6A C7A C2A -0.5(4) . . . . ?
O1A C2A C7A C6A -176.6(3) . . . . ?
C3A C2A C7A C6A 2.6(4) . . . . ?
O1A C2A C7A C8A 1.0(4) . . . . ?
C3A C2A C7A C8A -179.8(3) . . . . ?
C6A C7A C8A C9A 178.8(3) . . . . ?
C2A C7A C8A C9A 1.2(5) . . . . ?
C7A C8A C9A C10A -179.6(3) . . . . ?
C8A C9A C10A N20A 176.6(3) . . . . ?
C8A C9A C10A C11A -3.2(5) . . . . ?
N20A C10A C11A C14A 3.3(3) . . . . ?
C9A C10A C11A C14A -177.0(3) . . . . ?
N20A C10A C11A C12A 121.0(3) . . . . ?
C9A C10A C11A C12A -59.3(4) . . . . ?
N20A C10A C11A C13A -113.6(3) . . . . ?
C9A C10A C11A C13A 66.1(4) . . . . ?
C10A C11A C14A C19A -2.5(3) . . . . ?
C12A C11A C14A C19A -121.5(3) . . . . ?
C13A C11A C14A C19A 115.1(3) . . . . ?
C10A C11A C14A C15A 177.3(3) . . . . ?
C12A C11A C14A C15A 58.3(4) . . . . ?
C13A C11A C14A C15A -65.1(4) . . . . ?
C19A C14A C15A C16A -0.3(5) . . . . ?
C11A C14A C15A C16A 180.0(3) . . . . ?
C14A C15A C16A C17A -0.9(5) . . . . ?
C15A C16A C17A C18A 0.9(5) . . . . ?
C16A C17A C18A C19A 0.2(4) . . . . ?
C15A C14A C19A C18A 1.4(5) . . . . ?
C11A C14A C19A C18A -178.8(3) . . . . ?
C15A C14A C19A N20A -178.8(3) . . . . ?
C11A C14A C19A N20A 1.0(3) . . . . ?
C17A C18A C19A C14A -1.4(4) . . . . ?
C17A C18A C19A N20A 179.0(3) . . . . ?
C9A C10A N20A C19A 177.3(3) . . . . ?
C11A C10A N20A C19A -3.0(3) . . . . ?
C9A C10A N20A C21A -2.0(5) . . . . ?
C11A C10A N20A C21A 177.8(3) . . . . ?
C14A C19A N20A C10A 1.3(3) . . . . ?
C18A C19A N20A C10A -179.0(3) . . . . ?
C14A C19A N20A C21A -179.4(3) . . . . ?
C18A C19A N20A C21A 0.3(4) . . . . ?
C6A C5A N22A O24A 18.1(4) . . . . ?
C4A C5A N22A O24A -161.5(3) . . . . ?
C6A C5A N22A O23A -163.0(3) . . . . ?
C4A C5A N22A O23A 17.4(4) . . . . ?
O1B C2B C3B C4B 175.8(3) . . . . ?
C7B C2B C3B C4B -5.1(5) . . . . ?
C2B C3B C4B C5B -0.1(5) . . . . ?
C3B C4B C5B C6B 4.0(5) . . . . ?
C3B C4B C5B N22B -173.3(3) . . . . ?
C4B C5B C6B C7B -2.5(5) . . . . ?
N22B C5B C6B C7B 174.8(3) . . . . ?
C5B C6B C7B C2B -2.7(4) . . . . ?
C5B C6B C7B C8B 179.4(3) . . . . ?
O1B C2B C7B C6B -174.3(3) . . . . ?
C3B C2B C7B C6B 6.5(5) . . . . ?
O1B C2B C7B C8B 3.7(4) . . . . ?
C3B C2B C7B C8B -175.4(3) . . . . ?
C6B C7B C8B C9B -14.8(5) . . . . ?
C2B C7B C8B C9B 167.2(3) . . . . ?
C7B C8B C9B C10B 178.4(3) . . . . ?
C8B C9B C10B N20B 179.4(3) . . . . ?
C8B C9B C10B C11B -2.8(5) . . . . ?
N20B C10B C11B C14B 3.2(3) . . . . ?
C9B C10B C11B C14B -174.9(3) . . . . ?
N20B C10B C11B C12B 121.3(3) . . . . ?
C9B C10B C11B C12B -56.8(4) . . . . ?
N20B C10B C11B C13B -113.9(3) . . . . ?
C9B C10B C11B C13B 68.0(4) . . . . ?
C10B C11B C14B C15B 176.7(3) . . . . ?
C12B C11B C14B C15B 57.0(4) . . . . ?
C13B C11B C14B C15B -66.4(4) . . . . ?
C10B C11B C14B C19B -2.7(3) . . . . ?
C12B C11B C14B C19B -122.4(3) . . . . ?
C13B C11B C14B C19B 114.2(3) . . . . ?
C19B C14B C15B C16B 0.2(4) . . . . ?
C11B C14B C15B C16B -179.1(3) . . . . ?
C14B C15B C16B C17B -0.7(5) . . . . ?
C15B C16B C17B C18B 0.5(5) . . . . ?
C16B C17B C18B C19B 0.0(5) . . . . ?
C17B C18B C19B C14B -0.5(4) . . . . ?
C17B C18B C19B N20B 177.6(3) . . . . ?
C15B C14B C19B C18B 0.4(5) . . . . ?
C11B C14B C19B C18B 179.9(3) . . . . ?
C15B C14B C19B N20B -178.1(3) . . . . ?
C11B C14B C19B N20B 1.4(3) . . . . ?
C9B C10B N20B C19B 175.6(3) . . . . ?
C11B C10B N20B C19B -2.6(3) . . . . ?
C9B C10B N20B C21B -2.7(5) . . . . ?
C11B C10B N20B C21B 179.0(3) . . . . ?
C18B C19B N20B C10B -177.6(3) . . . . ?
C14B C19B N20B C10B 0.8(3) . . . . ?
C18B C19B N20B C21B 0.9(5) . . . . ?
C14B C19B N20B C21B 179.2(3) . . . . ?
C6B C5B N22B O24B -174.8(3) . . . . ?
C4B C5B N22B O24B 2.6(5) . . . . ?
C6B C5B N22B O23B 3.3(4) . . . . ?
C4B C5B N22B O23B -179.3(3) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_nt0408_Vanessa_SPOMe_ZnBr2
_database_code_depnum_ccdc_archive 'CCDC 1891790'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'zinc(2+) ion 2-[(E)-2-(3-methoxy-2-oxidophenyl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium ethanol dibromide'
_chemical_name_common            
'zinc(2+) ion 2-[(E)-2-(3-methoxy-2-oxidophenyl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium ethanol dibromide'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 N O2, Zn 2+, 2(Br 1-), C2 H6 O1'
_chemical_formula_sum            'C22 H26 Br2 N O3 Zn'
_chemical_formula_weight         577.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1512(3)
_cell_length_b                   12.0717(4)
_cell_length_c                   21.8754(7)
_cell_angle_alpha                84.876(3)
_cell_angle_beta                 77.406(2)
_cell_angle_gamma                65.333(3)
_cell_volume                     2377.45(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13432
_cell_measurement_theta_min      4.4990
_cell_measurement_theta_max      66.7920

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    5.547
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1856
_diffrn_reflns_number            26693
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.030
_diffrn_reflns_theta_max         67.141
_diffrn_reflns_theta_full        67.141
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8416
_reflns_number_gt                7437
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0953P)²+3.6165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8416
_refine_ls_number_parameters     554
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_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
O1A O 0.4953(5) 0.7315(4) 0.56546(19) 0.0599(10) Uani 1 1 d . . . . .
C2A C 0.5452(6) 0.6554(5) 0.6095(3) 0.0452(11) Uani 1 1 d . . . . .
C3A C 0.4744(6) 0.6816(6) 0.6739(3) 0.0511(13) Uani 1 1 d . . . . .
C4A C 0.5254(7) 0.6052(6) 0.7202(3) 0.0558(14) Uani 1 1 d . . . . .
H4A H 0.476119 0.624734 0.761513 0.067 Uiso 1 1 calc R U . . .
C5A C 0.6520(7) 0.4964(6) 0.7067(3) 0.0606(15) Uani 1 1 d . . . . .
H5A H 0.687062 0.444483 0.739031 0.073 Uiso 1 1 calc R U . . .
C6A C 0.7243(7) 0.4661(6) 0.6460(3) 0.0549(13) Uani 1 1 d . . . . .
H6A H 0.808517 0.393800 0.637442 0.066 Uiso 1 1 calc R U . . .
C7A C 0.6724(6) 0.5435(5) 0.5962(3) 0.0464(11) Uani 1 1 d . . . . .
C8A C 0.7408(6) 0.5148(5) 0.5315(3) 0.0470(11) Uani 1 1 d . . . . .
H8A H 0.690470 0.566886 0.502386 0.056 Uiso 1 1 calc R U . . .
C9A C 0.8692(6) 0.4212(5) 0.5079(3) 0.0495(12) Uani 1 1 d . . . . .
H9A H 0.920467 0.367208 0.536197 0.059 Uiso 1 1 calc R U . . .
C10A C 0.9317(6) 0.3990(5) 0.4436(3) 0.0457(11) Uani 1 1 d . . . . .
C11A C 0.8654(6) 0.4642(5) 0.3876(3) 0.0479(12) Uani 1 1 d . . . . .
C12A C 0.8418(8) 0.5996(6) 0.3846(3) 0.0594(15) Uani 1 1 d . . . . .
H12A H 0.932410 0.605013 0.386701 0.089 Uiso 1 1 calc R U . . .
H12B H 0.765997 0.643153 0.419256 0.089 Uiso 1 1 calc R U . . .
H12C H 0.812307 0.634662 0.346038 0.089 Uiso 1 1 calc R U . . .
C13A C 0.7225(7) 0.4500(6) 0.3868(3) 0.0599(14) Uani 1 1 d . . . . .
H13A H 0.689064 0.483835 0.348746 0.090 Uiso 1 1 calc R U . . .
H13B H 0.647829 0.492064 0.422051 0.090 Uiso 1 1 calc R U . . .
H13C H 0.741267 0.365044 0.389035 0.090 Uiso 1 1 calc R U . . .
C14A C 0.9876(7) 0.3954(5) 0.3341(3) 0.0539(13) Uani 1 1 d . . . . .
C15A C 0.9990(9) 0.4091(7) 0.2696(3) 0.0664(17) Uani 1 1 d . . . . .
H15A H 0.921260 0.467015 0.252917 0.080 Uiso 1 1 calc R U . . .
C16A C 1.1272(11) 0.3356(8) 0.2312(4) 0.082(2) Uani 1 1 d . . . . .
H16A H 1.137281 0.344967 0.187958 0.098 Uiso 1 1 calc R U . . .
C17A C 1.2411(10) 0.2481(9) 0.2559(4) 0.081(2) Uani 1 1 d . . . . .
H17A H 1.326552 0.199099 0.228713 0.097 Uiso 1 1 calc R U . . .
C18A C 1.2329(8) 0.2308(7) 0.3190(4) 0.0681(17) Uani 1 1 d . . . . .
H18A H 1.309760 0.171172 0.335458 0.082 Uiso 1 1 calc R U . . .
C19A C 1.1038(7) 0.3071(5) 0.3568(3) 0.0514(13) Uani 1 1 d . . . . .
N20A N 1.0651(5) 0.3113(4) 0.4235(2) 0.0489(10) Uani 1 1 d . . . . .
C21A C 1.1611(7) 0.2242(7) 0.4626(3) 0.0646(16) Uani 1 1 d . . . . .
H21A H 1.128527 0.160002 0.475068 0.097 Uiso 1 1 calc R U . . .
H21B H 1.156996 0.264987 0.499119 0.097 Uiso 1 1 calc R U . . .
H21C H 1.260988 0.190353 0.439205 0.097 Uiso 1 1 calc R U . . .
O22A O 0.3542(5) 0.7906(5) 0.6809(2) 0.0712(13) Uani 1 1 d . . . . .
C23A C 0.2600(10) 0.8192(10) 0.7399(4) 0.095(3) Uani 1 1 d . . . . .
H23A H 0.174304 0.893045 0.737132 0.143 Uiso 1 1 calc R U . . .
H23B H 0.311310 0.830166 0.769344 0.143 Uiso 1 1 calc R U . . .
H23C H 0.230013 0.753974 0.753681 0.143 Uiso 1 1 calc R U . . .
O1B O 0.7791(5) 0.2233(4) 0.92975(19) 0.0568(10) Uani 1 1 d . . . . .
C2B C 0.8042(6) 0.1495(5) 0.8852(2) 0.0451(11) Uani 1 1 d . . . . .
C3B C 0.8555(6) 0.1736(5) 0.8219(3) 0.0479(12) Uani 1 1 d . . . . .
C4B C 0.8798(8) 0.0969(6) 0.7742(3) 0.0589(15) Uani 1 1 d . . . . .
H4B H 0.913089 0.115164 0.733112 0.071 Uiso 1 1 calc R U . . .
C5B C 0.8544(8) -0.0097(7) 0.7874(3) 0.0642(16) Uani 1 1 d . . . . .
H5B H 0.868159 -0.060458 0.754908 0.077 Uiso 1 1 calc R U . . .
C6B C 0.8099(7) -0.0386(6) 0.8474(3) 0.0557(14) Uani 1 1 d . . . . .
H6B H 0.794974 -0.109888 0.855516 0.067 Uiso 1 1 calc R U . . .
C7B C 0.7856(6) 0.0376(5) 0.8979(3) 0.0465(11) Uani 1 1 d . . . . .
C8B C 0.7440(6) 0.0093(5) 0.9617(3) 0.0467(11) Uani 1 1 d . . . . .
H8B H 0.736676 0.063490 0.991220 0.056 Uiso 1 1 calc R U . . .
C9B C 0.7138(6) -0.0876(5) 0.9844(3) 0.0491(12) Uani 1 1 d . . . . .
H9B H 0.720272 -0.142615 0.955510 0.059 Uiso 1 1 calc R U . . .
C10B C 0.6731(6) -0.1115(5) 1.0487(3) 0.0453(11) Uani 1 1 d . . . . .
C11B C 0.6746(6) -0.0464(5) 1.1052(3) 0.0464(11) Uani 1 1 d . . . . .
C12B C 0.5628(7) 0.0885(6) 1.1101(3) 0.0569(14) Uani 1 1 d . . . . .
H12D H 0.595739 0.134277 1.076938 0.085 Uiso 1 1 calc R U . . .
H12E H 0.555600 0.120999 1.149796 0.085 Uiso 1 1 calc R U . . .
H12F H 0.467517 0.093991 1.106755 0.085 Uiso 1 1 calc R U . . .
C13B C 0.8298(7) -0.0575(6) 1.1058(3) 0.0544(13) Uani 1 1 d . . . . .
H13D H 0.859458 -0.011854 1.071592 0.082 Uiso 1 1 calc R U . . .
H13E H 0.897943 -0.141619 1.101708 0.082 Uiso 1 1 calc R U . . .
H13F H 0.829384 -0.025838 1.144645 0.082 Uiso 1 1 calc R U . . .
C14B C 0.6238(7) -0.1175(6) 1.1586(3) 0.0530(13) Uani 1 1 d . . . . .
C15B C 0.6023(9) -0.1051(8) 1.2223(3) 0.0684(17) Uani 1 1 d . . . . .
H15B H 0.619057 -0.045176 1.239099 0.082 Uiso 1 1 calc R U . . .
C16B C 0.5544(10) -0.1855(9) 1.2613(3) 0.083(2) Uani 1 1 d . . . . .
H16B H 0.539242 -0.178720 1.304530 0.100 Uiso 1 1 calc R U . . .
C17B C 0.5294(11) -0.2747(9) 1.2362(4) 0.085(2) Uani 1 1 d . . . . .
H17B H 0.497387 -0.326769 1.262976 0.102 Uiso 1 1 calc R U . . .
C18B C 0.5512(9) -0.2881(7) 1.1718(3) 0.0686(18) Uani 1 1 d . . . . .
H18B H 0.534116 -0.347648 1.154818 0.082 Uiso 1 1 calc R U . . .
C19B C 0.6000(7) -0.2080(6) 1.1340(3) 0.0518(13) Uani 1 1 d . . . . .
N20B N 0.6311(5) -0.2012(4) 1.0685(2) 0.0491(10) Uani 1 1 d . . . . .
C21B C 0.6238(9) -0.2897(6) 1.0296(3) 0.0648(16) Uani 1 1 d . . . . .
H21D H 0.621818 -0.259291 0.987592 0.097 Uiso 1 1 calc R U . . .
H21E H 0.535814 -0.302820 1.046224 0.097 Uiso 1 1 calc R U . . .
H21F H 0.709068 -0.365322 1.029411 0.097 Uiso 1 1 calc R U . . .
O22B O 0.8772(5) 0.2790(4) 0.8147(2) 0.0648(11) Uani 1 1 d . . . . .
C23B C 0.9798(9) 0.2883(8) 0.7614(4) 0.0735(19) Uani 1 1 d . . . . .
H23D H 0.940997 0.293805 0.724399 0.110 Uiso 1 1 calc R U . . .
H23E H 1.071465 0.217475 0.758705 0.110 Uiso 1 1 calc R U . . .
H23F H 0.996509 0.359888 0.764890 0.110 Uiso 1 1 calc R U . . .
Zn1C Zn 0.32328(9) 0.88522(7) 0.58031(4) 0.0547(2) Uani 1 1 d . . . . .
Br2C Br 0.36801(12) 1.05115(9) 0.61016(4) 0.0886(3) Uani 1 1 d . . . . .
Br3C Br 0.07541(9) 0.90598(9) 0.60230(5) 0.0823(3) Uani 1 1 d . . . . .
Zn1D Zn 0.79411(8) 0.38082(7) 0.91850(4) 0.0516(2) Uani 1 1 d . . . . .
Br2D Br 0.58220(8) 0.54696(7) 0.89139(3) 0.0696(2) Uani 1 1 d . . . . .
Br3D Br 1.01137(9) 0.41555(8) 0.90131(4) 0.0784(2) Uani 1 1 d . . . . .
O1X O 0.3470(6) 0.9226(4) 0.4837(2) 0.0680(12) Uani 1 1 d D . . . .
C2X C 0.2929(11) 0.8817(9) 0.4409(4) 0.091(3) Uani 1 1 d D . . . .
H2A H 0.297946 0.927032 0.402189 0.110 Uiso 1 1 calc R U . . .
H2B H 0.189794 0.898274 0.457571 0.110 Uiso 1 1 calc R U . . .
C3X C 0.3738(14) 0.7533(9) 0.4275(5) 0.107(3) Uani 1 1 d D . . . .
H3A H 0.334551 0.730777 0.396840 0.161 Uiso 1 1 calc R U . . .
H3B H 0.364561 0.707615 0.465163 0.161 Uiso 1 1 calc R U . . .
H3C H 0.476332 0.736030 0.411436 0.161 Uiso 1 1 calc R U . . .
O1Y O 0.7382(6) 0.4037(4) 1.0177(2) 0.0667(11) Uani 1 1 d D . . . .
C2Y C 0.827(2) 0.3729(18) 1.0619(8) 0.081(5) Uani 0.55(3) 1 d D . P A 1
H2C H 0.774615 0.424468 1.098541 0.098 Uiso 0.55(3) 1 calc R U P A 1
H2D H 0.915861 0.386388 1.044631 0.098 Uiso 0.55(3) 1 calc R U P A 1
C3Y C 0.868(3) 0.247(2) 1.0797(16) 0.140(13) Uani 0.55(3) 1 d D . P A 1
H3D H 0.900566 0.197437 1.042762 0.210 Uiso 0.55(3) 1 calc R U P A 1
H3E H 0.783423 0.237528 1.105484 0.210 Uiso 0.55(3) 1 calc R U P A 1
H3F H 0.946001 0.221660 1.102627 0.210 Uiso 0.55(3) 1 calc R U P A 1
C2Z C 0.850(3) 0.300(2) 1.0491(9) 0.102(9) Uani 0.45(3) 1 d D . P A 2
H2E H 0.829086 0.228239 1.051221 0.122 Uiso 0.45(3) 1 calc R U P A 2
H2F H 0.948931 0.279930 1.024584 0.122 Uiso 0.45(3) 1 calc R U P A 2
C3Z C 0.842(3) 0.335(2) 1.1108(9) 0.095(8) Uani 0.45(3) 1 d D . P A 2
H3G H 0.830913 0.418497 1.110380 0.142 Uiso 0.45(3) 1 calc R U P A 2
H3J H 0.931253 0.283538 1.124981 0.142 Uiso 0.45(3) 1 calc R U P A 2
H3I H 0.758804 0.328123 1.138679 0.142 Uiso 0.45(3) 1 calc R U P A 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
O1A C2A 1.302(7) . ?
O1A Zn1C 1.938(4) . ?
C2A C7A 1.424(8) . ?
C2A C3A 1.432(8) . ?
C3A C4A 1.345(9) . ?
C3A O22A 1.363(8) . ?
C4A C5A 1.400(10) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.368(9) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.412(8) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.437(8) . ?
C8A C9A 1.351(8) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.411(8) . ?
C9A H9A 0.9300 . ?
C10A N20A 1.332(7) . ?
C10A C11A 1.521(8) . ?
C11A C14A 1.510(8) . ?
C11A C13A 1.534(9) . ?
C11A C12A 1.547(8) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C19A 1.373(9) . ?
C14A C15A 1.391(9) . ?
C15A C16A 1.371(12) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.377(14) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.367(12) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.381(9) . ?
C18A H18A 0.9300 . ?
C19A N20A 1.426(8) . ?
N20A C21A 1.461(9) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
O22A C23A 1.402(9) . ?
O22A Zn1C 2.408(5) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
O1B C2B 1.291(7) . ?
O1B Zn1D 1.960(4) . ?
C2B C3B 1.419(8) . ?
C2B C7B 1.436(8) . ?
C3B O22B 1.370(7) . ?
C3B C4B 1.371(9) . ?
C4B C5B 1.408(10) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.356(9) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.414(8) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.420(8) . ?
C8B C9B 1.356(8) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.417(8) . ?
C9B H9B 0.9300 . ?
C10B N20B 1.327(7) . ?
C10B C11B 1.527(8) . ?
C11B C14B 1.516(8) . ?
C11B C13B 1.528(8) . ?
C11B C12B 1.545(8) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B C15B 1.374(9) . ?
C14B C19B 1.387(9) . ?
C15B C16B 1.403(11) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.387(13) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.390(11) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.394(9) . ?
C18B H18B 0.9300 . ?
C19B N20B 1.401(8) . ?
N20B C21B 1.459(8) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
O22B C23B 1.415(8) . ?
O22B Zn1D 2.485(5) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
Zn1C O1X 2.103(5) . ?
Zn1C Br3C 2.3649(11) . ?
Zn1C Br2C 2.4015(11) . ?
Zn1D O1Y 2.132(5) . ?
Zn1D Br3D 2.3586(10) . ?
Zn1D Br2D 2.3967(10) . ?
O1X C2X 1.399(9) . ?
C2X C3X 1.441(12) . ?
C2X H2A 0.9700 . ?
C2X H2B 0.9700 . ?
C3X H3A 0.9600 . ?
C3X H3B 0.9600 . ?
C3X H3C 0.9600 . ?
O1Y C2Y 1.388(13) . ?
O1Y C2Z 1.53(2) . ?
C2Y C3Y 1.442(17) . ?
C2Y H2C 0.9700 . ?
C2Y H2D 0.9700 . ?
C3Y H3D 0.9600 . ?
C3Y H3E 0.9600 . ?
C3Y H3F 0.9600 . ?
C2Z C3Z 1.428(17) . ?
C2Z H2E 0.9700 . ?
C2Z H2F 0.9700 . ?
C3Z H3G 0.9600 . ?
C3Z H3J 0.9600 . ?
C3Z H3I 0.9600 . ?

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
C2A O1A Zn1C 124.0(4) . . ?
O1A C2A C7A 122.0(5) . . ?
O1A C2A C3A 121.1(5) . . ?
C7A C2A C3A 117.0(5) . . ?
C4A C3A O22A 126.2(5) . . ?
C4A C3A C2A 122.0(6) . . ?
O22A C3A C2A 111.8(5) . . ?
C3A C4A C5A 120.5(5) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C6A C5A C4A 120.2(6) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C7A 120.7(6) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A H6A 119.6 . . ?
C6A C7A C2A 119.6(5) . . ?
C6A C7A C8A 123.2(5) . . ?
C2A C7A C8A 117.2(5) . . ?
C9A C8A C7A 127.9(5) . . ?
C9A C8A H8A 116.1 . . ?
C7A C8A H8A 116.1 . . ?
C8A C9A C10A 125.1(5) . . ?
C8A C9A H9A 117.5 . . ?
C10A C9A H9A 117.5 . . ?
N20A C10A C9A 122.0(5) . . ?
N20A C10A C11A 109.6(5) . . ?
C9A C10A C11A 128.4(5) . . ?
C14A C11A C10A 100.9(5) . . ?
C14A C11A C13A 111.2(5) . . ?
C10A C11A C13A 111.2(5) . . ?
C14A C11A C12A 109.3(5) . . ?
C10A C11A C12A 112.0(5) . . ?
C13A C11A C12A 111.9(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C19A C14A C15A 118.8(6) . . ?
C19A C14A C11A 110.2(5) . . ?
C15A C14A C11A 131.1(6) . . ?
C16A C15A C14A 118.7(8) . . ?
C16A C15A H15A 120.6 . . ?
C14A C15A H15A 120.6 . . ?
C15A C16A C17A 120.7(7) . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A H16A 119.7 . . ?
C18A C17A C16A 122.2(7) . . ?
C18A C17A H17A 118.9 . . ?
C16A C17A H17A 118.9 . . ?
C17A C18A C19A 116.1(8) . . ?
C17A C18A H18A 121.9 . . ?
C19A C18A H18A 121.9 . . ?
C14A C19A C18A 123.5(6) . . ?
C14A C19A N20A 107.9(5) . . ?
C18A C19A N20A 128.6(6) . . ?
C10A N20A C19A 111.5(5) . . ?
C10A N20A C21A 126.4(5) . . ?
C19A N20A C21A 122.1(5) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C3A O22A C23A 118.1(6) . . ?
C3A O22A Zn1C 110.1(3) . . ?
C23A O22A Zn1C 131.0(5) . . ?
O22A C23A H23A 109.5 . . ?
O22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C2B O1B Zn1D 125.3(4) . . ?
O1B C2B C3B 121.5(5) . . ?
O1B C2B C7B 121.3(5) . . ?
C3B C2B C7B 117.2(5) . . ?
O22B C3B C4B 125.0(5) . . ?
O22B C3B C2B 113.1(5) . . ?
C4B C3B C2B 121.9(5) . . ?
C3B C4B C5B 119.9(5) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.3(6) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C7B 121.3(6) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C6B C7B C8B 123.5(5) . . ?
C6B C7B C2B 119.2(5) . . ?
C8B C7B C2B 117.3(5) . . ?
C9B C8B C7B 127.5(5) . . ?
C9B C8B H8B 116.3 . . ?
C7B C8B H8B 116.3 . . ?
C8B C9B C10B 125.0(5) . . ?
C8B C9B H9B 117.5 . . ?
C10B C9B H9B 117.5 . . ?
N20B C10B C9B 122.7(5) . . ?
N20B C10B C11B 109.4(5) . . ?
C9B C10B C11B 127.9(5) . . ?
C14B C11B C10B 101.0(5) . . ?
C14B C11B C13B 111.0(5) . . ?
C10B C11B C13B 111.7(5) . . ?
C14B C11B C12B 109.2(5) . . ?
C10B C11B C12B 112.9(5) . . ?
C13B C11B C12B 110.7(5) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15B C14B C19B 120.6(6) . . ?
C15B C14B C11B 130.6(6) . . ?
C19B C14B C11B 108.8(5) . . ?
C14B C15B C16B 118.1(7) . . ?
C14B C15B H15B 120.9 . . ?
C16B C15B H15B 120.9 . . ?
C17B C16B C15B 120.9(7) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C16B C17B C18B 121.4(7) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C17B C18B C19B 116.8(7) . . ?
C17B C18B H18B 121.6 . . ?
C19B C18B H18B 121.6 . . ?
C14B C19B C18B 122.3(6) . . ?
C14B C19B N20B 108.9(5) . . ?
C18B C19B N20B 128.9(6) . . ?
C10B N20B C19B 112.0(5) . . ?
C10B N20B C21B 126.7(5) . . ?
C19B N20B C21B 121.2(5) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C3B O22B C23B 117.5(5) . . ?
C3B O22B Zn1D 108.2(3) . . ?
C23B O22B Zn1D 130.2(4) . . ?
O22B C23B H23D 109.5 . . ?
O22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O1A Zn1C O1X 91.02(18) . . ?
O1A Zn1C Br3C 124.70(15) . . ?
O1X Zn1C Br3C 99.28(15) . . ?
O1A Zn1C Br2C 115.17(16) . . ?
O1X Zn1C Br2C 96.88(14) . . ?
Br3C Zn1C Br2C 117.16(5) . . ?
O1A Zn1C O22A 73.04(16) . . ?
O1X Zn1C O22A 164.04(18) . . ?
Br3C Zn1C O22A 89.60(13) . . ?
Br2C Zn1C O22A 90.71(14) . . ?
O1B Zn1D O1Y 89.15(18) . . ?
O1B Zn1D Br3D 127.25(14) . . ?
O1Y Zn1D Br3D 97.24(14) . . ?
O1B Zn1D Br2D 115.25(15) . . ?
O1Y Zn1D Br2D 99.05(14) . . ?
Br3D Zn1D Br2D 115.23(4) . . ?
O1B Zn1D O22B 71.61(15) . . ?
O1Y Zn1D O22B 159.77(17) . . ?
Br3D Zn1D O22B 89.90(12) . . ?
Br2D Zn1D O22B 94.90(12) . . ?
C2X O1X Zn1C 126.0(5) . . ?
O1X C2X C3X 112.9(8) . . ?
O1X C2X H2A 109.0 . . ?
C3X C2X H2A 109.0 . . ?
O1X C2X H2B 109.0 . . ?
C3X C2X H2B 109.0 . . ?
H2A C2X H2B 107.8 . . ?
C2X C3X H3A 109.5 . . ?
C2X C3X H3B 109.5 . . ?
H3A C3X H3B 109.5 . . ?
C2X C3X H3C 109.5 . . ?
H3A C3X H3C 109.5 . . ?
H3B C3X H3C 109.5 . . ?
C2Y O1Y Zn1D 130.8(9) . . ?
C2Z O1Y Zn1D 110.8(8) . . ?
O1Y C2Y C3Y 110.3(16) . . ?
O1Y C2Y H2C 109.6 . . ?
C3Y C2Y H2C 109.6 . . ?
O1Y C2Y H2D 109.6 . . ?
C3Y C2Y H2D 109.6 . . ?
H2C C2Y H2D 108.1 . . ?
C2Y C3Y H3D 109.5 . . ?
C2Y C3Y H3E 109.5 . . ?
H3D C3Y H3E 109.5 . . ?
C2Y C3Y H3F 109.5 . . ?
H3D C3Y H3F 109.5 . . ?
H3E C3Y H3F 109.5 . . ?
C3Z C2Z O1Y 110.0(16) . . ?
C3Z C2Z H2E 109.7 . . ?
O1Y C2Z H2E 109.7 . . ?
C3Z C2Z H2F 109.7 . . ?
O1Y C2Z H2F 109.7 . . ?
H2E C2Z H2F 108.2 . . ?
C2Z C3Z H3G 109.5 . . ?
C2Z C3Z H3J 109.5 . . ?
H3G C3Z H3J 109.5 . . ?
C2Z C3Z H3I 109.5 . . ?
H3G C3Z H3I 109.5 . . ?
H3J C3Z H3I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1C O1A C2A C7A -179.8(4) . . . . ?
Zn1C O1A C2A C3A -0.4(8) . . . . ?
O1A C2A C3A C4A -179.0(6) . . . . ?
C7A C2A C3A C4A 0.4(9) . . . . ?
O1A C2A C3A O22A 0.6(8) . . . . ?
C7A C2A C3A O22A -179.9(5) . . . . ?
O22A C3A C4A C5A -179.0(6) . . . . ?
C2A C3A C4A C5A 0.6(10) . . . . ?
C3A C4A C5A C6A -0.7(10) . . . . ?
C4A C5A C6A C7A -0.2(10) . . . . ?
C5A C6A C7A C2A 1.3(9) . . . . ?
C5A C6A C7A C8A -177.9(6) . . . . ?
O1A C2A C7A C6A 178.1(6) . . . . ?
C3A C2A C7A C6A -1.3(8) . . . . ?
O1A C2A C7A C8A -2.7(8) . . . . ?
C3A C2A C7A C8A 177.9(5) . . . . ?
C6A C7A C8A C9A -7.9(9) . . . . ?
C2A C7A C8A C9A 172.9(6) . . . . ?
C7A C8A C9A C10A -179.0(5) . . . . ?
C8A C9A C10A N20A 174.0(5) . . . . ?
C8A C9A C10A C11A -6.6(9) . . . . ?
N20A C10A C11A C14A 0.0(6) . . . . ?
C9A C10A C11A C14A -179.5(5) . . . . ?
N20A C10A C11A C13A 117.9(5) . . . . ?
C9A C10A C11A C13A -61.6(8) . . . . ?
N20A C10A C11A C12A -116.1(5) . . . . ?
C9A C10A C11A C12A 64.4(7) . . . . ?
C10A C11A C14A C19A -0.6(6) . . . . ?
C13A C11A C14A C19A -118.6(6) . . . . ?
C12A C11A C14A C19A 117.5(6) . . . . ?
C10A C11A C14A C15A -179.6(6) . . . . ?
C13A C11A C14A C15A 62.4(8) . . . . ?
C12A C11A C14A C15A -61.5(8) . . . . ?
C19A C14A C15A C16A -1.3(9) . . . . ?
C11A C14A C15A C16A 177.6(6) . . . . ?
C14A C15A C16A C17A 1.4(11) . . . . ?
C15A C16A C17A C18A -0.5(12) . . . . ?
C16A C17A C18A C19A -0.5(11) . . . . ?
C15A C14A C19A C18A 0.3(9) . . . . ?
C11A C14A C19A C18A -178.8(6) . . . . ?
C15A C14A C19A N20A -179.9(5) . . . . ?
C11A C14A C19A N20A 1.0(6) . . . . ?
C17A C18A C19A C14A 0.6(10) . . . . ?
C17A C18A C19A N20A -179.2(6) . . . . ?
C9A C10A N20A C19A -179.9(5) . . . . ?
C11A C10A N20A C19A 0.6(6) . . . . ?
C9A C10A N20A C21A 3.0(9) . . . . ?
C11A C10A N20A C21A -176.6(5) . . . . ?
C14A C19A N20A C10A -1.0(6) . . . . ?
C18A C19A N20A C10A 178.8(6) . . . . ?
C14A C19A N20A C21A 176.3(5) . . . . ?
C18A C19A N20A C21A -3.9(9) . . . . ?
C4A C3A O22A C23A -10.6(11) . . . . ?
C2A C3A O22A C23A 169.7(7) . . . . ?
C4A C3A O22A Zn1C 179.1(5) . . . . ?
C2A C3A O22A Zn1C -0.5(6) . . . . ?
Zn1D O1B C2B C3B 4.0(8) . . . . ?
Zn1D O1B C2B C7B -177.9(4) . . . . ?
O1B C2B C3B O22B 1.4(8) . . . . ?
C7B C2B C3B O22B -176.8(5) . . . . ?
O1B C2B C3B C4B -178.8(6) . . . . ?
C7B C2B C3B C4B 3.0(8) . . . . ?
O22B C3B C4B C5B 179.6(6) . . . . ?
C2B C3B C4B C5B -0.2(10) . . . . ?
C3B C4B C5B C6B -1.9(11) . . . . ?
C4B C5B C6B C7B 1.0(11) . . . . ?
C5B C6B C7B C8B -177.7(6) . . . . ?
C5B C6B C7B C2B 1.9(9) . . . . ?
O1B C2B C7B C6B 178.0(5) . . . . ?
C3B C2B C7B C6B -3.8(8) . . . . ?
O1B C2B C7B C8B -2.3(8) . . . . ?
C3B C2B C7B C8B 175.8(5) . . . . ?
C6B C7B C8B C9B -3.7(9) . . . . ?
C2B C7B C8B C9B 176.7(6) . . . . ?
C7B C8B C9B C10B 179.8(6) . . . . ?
C8B C9B C10B N20B 173.5(6) . . . . ?
C8B C9B C10B C11B -8.9(10) . . . . ?
N20B C10B C11B C14B -0.6(6) . . . . ?
C9B C10B C11B C14B -178.5(6) . . . . ?
N20B C10B C11B C13B 117.5(5) . . . . ?
C9B C10B C11B C13B -60.4(7) . . . . ?
N20B C10B C11B C12B -117.0(5) . . . . ?
C9B C10B C11B C12B 65.1(8) . . . . ?
C10B C11B C14B C15B 179.6(7) . . . . ?
C13B C11B C14B C15B 61.1(9) . . . . ?
C12B C11B C14B C15B -61.3(9) . . . . ?
C10B C11B C14B C19B 0.4(6) . . . . ?
C13B C11B C14B C19B -118.2(6) . . . . ?
C12B C11B C14B C19B 119.5(6) . . . . ?
C19B C14B C15B C16B -0.6(11) . . . . ?
C11B C14B C15B C16B -179.8(7) . . . . ?
C14B C15B C16B C17B 0.0(13) . . . . ?
C15B C16B C17B C18B 0.2(14) . . . . ?
C16B C17B C18B C19B 0.3(13) . . . . ?
C15B C14B C19B C18B 1.2(10) . . . . ?
C11B C14B C19B C18B -179.5(6) . . . . ?
C15B C14B C19B N20B -179.4(6) . . . . ?
C11B C14B C19B N20B -0.1(7) . . . . ?
C17B C18B C19B C14B -1.0(11) . . . . ?
C17B C18B C19B N20B 179.7(7) . . . . ?
C9B C10B N20B C19B 178.6(5) . . . . ?
C11B C10B N20B C19B 0.6(6) . . . . ?
C9B C10B N20B C21B 2.0(9) . . . . ?
C11B C10B N20B C21B -176.0(6) . . . . ?
C14B C19B N20B C10B -0.3(7) . . . . ?
C18B C19B N20B C10B 179.0(7) . . . . ?
C14B C19B N20B C21B 176.5(6) . . . . ?
C18B C19B N20B C21B -4.1(10) . . . . ?
C4B C3B O22B C23B -24.7(9) . . . . ?
C2B C3B O22B C23B 155.1(6) . . . . ?
C4B C3B O22B Zn1D 175.8(5) . . . . ?
C2B C3B O22B Zn1D -4.4(6) . . . . ?
Zn1C O1X C2X C3X -72.2(10) . . . . ?
Zn1D O1Y C2Y C3Y -83.7(19) . . . . ?
Zn1D O1Y C2Z C3Z 161(2) . . . . ?

_refine_diff_density_max         1.869
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.095


# start Validation Reply Form
_vrf_PLAT220_nt0408_Vanessa_SPOMe_ZnBr2 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: One of ethanol molecules is disordered.
;
_vrf_PLAT242_nt0408_Vanessa_SPOMe_ZnBr2 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Zn1D Check 
RESPONSE: Neighboring ethanol molecule is disordered.
;
_vrf_PLAT341_nt0408_Vanessa_SPOMe_ZnBr2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00985 Ang.  
RESPONSE: Large thermal motion and disordered ethanol in the structure.
;
_vrf_PLAT911_nt0408_Vanessa_SPOMe_ZnBr2 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598         78 Report
RESPONSE: ...
;
_vrf_PLAT913_nt0408_Vanessa_SPOMe_ZnBr2 
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          6 Note  
RESPONSE: These reflections are missing because of overflow.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_vs_27-1d3
_database_code_depnum_ccdc_archive 'CCDC 1891786'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H20 N O, Cl3 H2 O Zn'
_chemical_formula_sum            'C19 H22 Cl3 N O2 Zn'
_chemical_formula_weight         468.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.2890(5)
_cell_length_b                   21.5395(16)
_cell_length_c                   12.2257(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.748(7)
_cell_angle_gamma                90
_cell_volume                     2162.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1992
_cell_measurement_theta_min      2.9580
_cell_measurement_theta_max      21.3580

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.519
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_T_min  0.93477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7367
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         20.806
_diffrn_reflns_theta_full        20.806
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2246
_reflns_number_gt                1645
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_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)+(0.0380P)²+2.9912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2246
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
C1 C 0.8369(10) 0.9420(4) 0.2452(8) 0.072(3) Uani 1 1 d . . . . .
H1A H 0.9176 0.9281 0.2015 0.108 Uiso 1 1 calc R U . . .
H1B H 0.8519 0.9855 0.2607 0.108 Uiso 1 1 calc R U . . .
H1C H 0.7303 0.9353 0.2055 0.108 Uiso 1 1 calc R U . . .
N2 N 0.8532(8) 0.9074(3) 0.3488(5) 0.0490(18) Uani 1 1 d . . . . .
C3 C 0.9957(10) 0.9116(4) 0.4280(8) 0.049(2) Uani 1 1 d . . . . .
C4 C 1.1336(12) 0.9451(4) 0.4204(9) 0.068(3) Uani 1 1 d . . . . .
H4 H 1.1444 0.9697 0.3594 0.081 Uiso 1 1 calc R U . . .
C5 C 1.2553(12) 0.9405(5) 0.5079(12) 0.085(3) Uani 1 1 d . . . . .
H5 H 1.3518 0.9621 0.5058 0.102 Uiso 1 1 calc R U . . .
C6 C 1.2381(13) 0.9045(6) 0.5985(10) 0.091(3) Uani 1 1 d . . . . .
H6 H 1.3225 0.9021 0.6568 0.109 Uiso 1 1 calc R U . . .
C7 C 1.0951(12) 0.8721(5) 0.6028(9) 0.078(3) Uani 1 1 d . . . . .
H7 H 1.0814 0.8481 0.6642 0.093 Uiso 1 1 calc R U . . .
C8 C 0.9745(10) 0.8759(4) 0.5152(8) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.8083(9) 0.8455(4) 0.4974(7) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.7059(9) 0.8691(4) 0.5834(7) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.6914 0.9132 0.5754 0.094 Uiso 1 1 calc R U . . .
H10B H 0.7603 0.8600 0.6560 0.094 Uiso 1 1 calc R U . . .
H10C H 0.6015 0.8490 0.5730 0.094 Uiso 1 1 calc R U . . .
C11 C 0.8233(10) 0.7745(4) 0.4997(7) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.7167 0.7563 0.4876 0.105 Uiso 1 1 calc R U . . .
H11B H 0.8781 0.7616 0.5702 0.105 Uiso 1 1 calc R U . . .
H11C H 0.8846 0.7612 0.4427 0.105 Uiso 1 1 calc R U . . .
C12 C 0.7438(10) 0.8704(3) 0.3842(7) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.5903(10) 0.8588(4) 0.3205(7) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.5688 0.8777 0.2517 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4749(10) 0.8226(4) 0.3530(7) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.4995 0.8035 0.4214 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3150(10) 0.8100(4) 0.2928(7) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.2482(11) 0.8438(4) 0.2017(8) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.3064 0.8770 0.1779 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1001(12) 0.8298(5) 0.1465(7) 0.067(3) Uani 1 1 d . . . . .
H17 H 0.0586 0.8526 0.0844 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0111(10) 0.7818(5) 0.1823(8) 0.060(3) Uani 1 1 d . . . . .
H18 H -0.0909 0.7721 0.1447 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0729(11) 0.7483(4) 0.2734(8) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.0128 0.7159 0.2978 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2236(11) 0.7623(4) 0.3287(7) 0.051(2) Uani 1 1 d . . . . .
O21 O 0.2859(7) 0.7311(3) 0.4213(5) 0.0723(19) Uani 1 1 d . . . . .
H21 H 0.2204 0.7047 0.4356 0.108 Uiso 1 1 calc R U . . .
Zn31 Zn 0.20195(11) 0.54609(4) 0.39765(8) 0.0530(4) Uani 1 1 d . . . . .
Cl32 Cl 0.4498(2) 0.57827(11) 0.3746(2) 0.0672(7) Uani 1 1 d . . . . .
Cl33 Cl 0.0647(3) 0.61771(10) 0.4836(2) 0.0735(8) Uani 1 1 d . . . . .
Cl34 Cl 0.0607(3) 0.50627(11) 0.2487(2) 0.0745(8) Uani 1 1 d . . . . .
O35 O 0.2325(7) 0.4760(3) 0.5076(6) 0.0743(18) Uani 1 1 d G . . . .
H35A H 0.3154 0.4616 0.5425 0.111 Uiso 1 1 d G U . . .
H35B H 0.1598 0.4523 0.5202 0.111 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.460(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C12 1.323(9) . ?
N2 C3 1.425(10) . ?
C3 C8 1.344(11) . ?
C3 C4 1.366(11) . ?
C4 C5 1.370(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.515(11) . ?
C9 C12 1.513(10) . ?
C9 C10 1.525(10) . ?
C9 C11 1.534(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.421(10) . ?
C13 C14 1.336(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.452(10) . ?
C14 H14 0.9300 . ?
C15 C20 1.381(10) . ?
C15 C16 1.383(10) . ?
C16 C17 1.353(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(11) . ?
C19 H19 0.9300 . ?
C20 O21 1.359(9) . ?
O21 H21 0.8200 . ?
Zn31 O35 2.014(5) . ?
Zn31 Cl34 2.202(2) . ?
Zn31 Cl32 2.222(2) . ?
Zn31 Cl33 2.258(2) . ?
O35 H35A 0.8200 . ?
O35 H35B 0.8200 . ?

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
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 N2 C3 110.9(7) . . ?
C12 N2 C1 127.1(7) . . ?
C3 N2 C1 121.9(7) . . ?
C8 C3 C4 123.7(9) . . ?
C8 C3 N2 108.6(8) . . ?
C4 C3 N2 127.7(9) . . ?
C3 C4 C5 116.3(9) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
C4 C5 C6 121.6(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.8(10) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 118.6(10) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C3 C8 C7 119.8(9) . . ?
C3 C8 C9 110.3(8) . . ?
C7 C8 C9 129.9(9) . . ?
C12 C9 C8 100.4(6) . . ?
C12 C9 C10 110.6(6) . . ?
C8 C9 C10 109.7(7) . . ?
C12 C9 C11 112.9(7) . . ?
C8 C9 C11 111.0(7) . . ?
C10 C9 C11 111.8(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 121.9(8) . . ?
N2 C12 C9 109.8(7) . . ?
C13 C12 C9 128.2(7) . . ?
C14 C13 C12 124.3(8) . . ?
C14 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C13 C14 C15 126.9(8) . . ?
C13 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C20 C15 C16 118.0(8) . . ?
C20 C15 C14 118.7(8) . . ?
C16 C15 C14 123.2(8) . . ?
C17 C16 C15 121.5(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.9(9) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
O21 C20 C19 121.3(8) . . ?
O21 C20 C15 118.0(8) . . ?
C19 C20 C15 120.7(8) . . ?
C20 O21 H21 109.5 . . ?
O35 Zn31 Cl34 105.4(2) . . ?
O35 Zn31 Cl32 106.46(18) . . ?
Cl34 Zn31 Cl32 114.45(10) . . ?
O35 Zn31 Cl33 103.1(2) . . ?
Cl34 Zn31 Cl33 113.96(10) . . ?
Cl32 Zn31 Cl33 112.23(9) . . ?
Zn31 O35 H35A 130.8 . . ?
Zn31 O35 H35B 124.3 . . ?
H35A O35 H35B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N2 C3 C8 0.2(9) . . . . ?
C1 N2 C3 C8 178.7(7) . . . . ?
C12 N2 C3 C4 179.9(8) . . . . ?
C1 N2 C3 C4 -1.5(12) . . . . ?
C8 C3 C4 C5 0.7(13) . . . . ?
N2 C3 C4 C5 -179.0(8) . . . . ?
C3 C4 C5 C6 -0.7(15) . . . . ?
C4 C5 C6 C7 -0.1(16) . . . . ?
C5 C6 C7 C8 1.0(15) . . . . ?
C4 C3 C8 C7 0.2(14) . . . . ?
N2 C3 C8 C7 179.9(8) . . . . ?
C4 C3 C8 C9 179.7(7) . . . . ?
N2 C3 C8 C9 -0.5(9) . . . . ?
C6 C7 C8 C3 -1.0(14) . . . . ?
C6 C7 C8 C9 179.6(8) . . . . ?
C3 C8 C9 C12 0.7(9) . . . . ?
C7 C8 C9 C12 -179.9(9) . . . . ?
C3 C8 C9 C10 -115.8(8) . . . . ?
C7 C8 C9 C10 63.7(12) . . . . ?
C3 C8 C9 C11 120.2(8) . . . . ?
C7 C8 C9 C11 -60.3(12) . . . . ?
C3 N2 C12 C13 179.6(7) . . . . ?
C1 N2 C12 C13 1.2(12) . . . . ?
C3 N2 C12 C9 0.3(8) . . . . ?
C1 N2 C12 C9 -178.2(7) . . . . ?
C8 C9 C12 N2 -0.5(8) . . . . ?
C10 C9 C12 N2 115.2(7) . . . . ?
C11 C9 C12 N2 -118.8(7) . . . . ?
C8 C9 C12 C13 -179.9(7) . . . . ?
C10 C9 C12 C13 -64.1(10) . . . . ?
C11 C9 C12 C13 61.9(10) . . . . ?
N2 C12 C13 C14 -179.1(7) . . . . ?
C9 C12 C13 C14 0.2(13) . . . . ?
C12 C13 C14 C15 178.7(7) . . . . ?
C13 C14 C15 C20 167.7(8) . . . . ?
C13 C14 C15 C16 -13.2(13) . . . . ?
C20 C15 C16 C17 -2.2(12) . . . . ?
C14 C15 C16 C17 178.6(8) . . . . ?
C15 C16 C17 C18 1.5(13) . . . . ?
C16 C17 C18 C19 -0.3(14) . . . . ?
C17 C18 C19 C20 -0.2(13) . . . . ?
C18 C19 C20 O21 178.0(8) . . . . ?
C18 C19 C20 C15 -0.5(13) . . . . ?
C16 C15 C20 O21 -176.8(7) . . . . ?
C14 C15 C20 O21 2.4(11) . . . . ?
C16 C15 C20 C19 1.7(12) . . . . ?
C14 C15 C20 C19 -179.1(8) . . . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_nt0343_VS195_Vanessa_VS195
_database_code_depnum_ccdc_archive 'CCDC 1891792'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'zinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]-3H-indol-1-ium) dichloride'
_chemical_name_common            
'zinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]-3H-indol-1-ium) dichloride'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H18 N2 O3), Zn 2+, 2Cl 1- '
_chemical_formula_sum            'C38 H36 Cl2 N4 O6 Zn'
_chemical_formula_weight         780.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.86510(16)
_cell_length_b                   14.8667(4)
_cell_length_c                   15.2523(5)
_cell_angle_alpha                113.831(3)
_cell_angle_beta                 94.587(2)
_cell_angle_gamma                91.7161(19)
_cell_volume                     1828.62(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13128
_cell_measurement_theta_min      3.1560
_cell_measurement_theta_max      66.9830

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    2.704
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur, Ruby, Gemini ultra
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1856
_diffrn_reflns_number            22391
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.184
_diffrn_reflns_theta_max         67.128
_diffrn_reflns_theta_full        67.128
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6475
_reflns_number_gt                5941
_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 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+0.3283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6475
_refine_ls_number_parameters     686
_refine_ls_number_restraints     1004
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.995
_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
O1A O 0.5212(2) 0.88271(17) 0.37670(15) 0.0613(5) Uani 0.862(4) 1 d D U P A 1
C2A C 0.6260(3) 0.8227(2) 0.3682(3) 0.0504(6) Uani 0.862(4) 1 d D U P A 1
C3A C 0.7530(4) 0.8248(3) 0.3178(4) 0.0571(9) Uani 0.862(4) 1 d D U P A 1
H3A H 0.764777 0.874522 0.296131 0.068 Uiso 0.862(4) 1 calc R U P A 1
C4A C 0.8583(5) 0.7563(4) 0.3001(6) 0.0595(14) Uani 0.862(4) 1 d D U P A 1
H4A H 0.940523 0.759197 0.266908 0.071 Uiso 0.862(4) 1 calc R U P A 1
C5A C 0.8408(7) 0.6816(4) 0.3327(6) 0.0572(8) Uani 0.862(4) 1 d D U P A 1
C6A C 0.7239(4) 0.6789(3) 0.3855(3) 0.0555(7) Uani 0.862(4) 1 d D U P A 1
H6A H 0.716416 0.629307 0.407730 0.067 Uiso 0.862(4) 1 calc R U P A 1
C7A C 0.6167(4) 0.7486(2) 0.4062(2) 0.0505(6) Uani 0.862(4) 1 d D U P A 1
C8A C 0.4943(3) 0.73819(19) 0.45930(17) 0.0564(6) Uani 0.862(4) 1 d D U P A 1
H8A H 0.499936 0.687125 0.479629 0.068 Uiso 0.862(4) 1 calc R U P A 1
C9A C 0.3737(3) 0.79217(18) 0.48320(17) 0.0568(6) Uani 0.862(4) 1 d D U P A 1
H9A H 0.368885 0.846940 0.468400 0.068 Uiso 0.862(4) 1 calc R U P A 1
C10A C 0.2526(3) 0.7716(2) 0.5297(2) 0.0508(7) Uani 0.862(4) 1 d D U P A 1
C11A C 0.2309(3) 0.6886(2) 0.5635(2) 0.0529(6) Uani 0.862(4) 1 d D U P A 1
C12A C 0.2348(5) 0.5845(2) 0.4825(3) 0.0747(10) Uani 0.862(4) 1 d D U P A 1
H12D H 0.170761 0.579732 0.426735 0.112 Uiso 0.862(4) 1 calc R U P A 1
H12E H 0.199063 0.536224 0.504209 0.112 Uiso 0.862(4) 1 calc R U P A 1
H12F H 0.336908 0.573007 0.466211 0.112 Uiso 0.862(4) 1 calc R U P A 1
C13A C 0.3494(4) 0.7027(3) 0.6485(3) 0.0659(8) Uani 0.862(4) 1 d D U P A 1
H13A H 0.447162 0.687865 0.625446 0.099 Uiso 0.862(4) 1 calc R U P A 1
H13B H 0.321132 0.659248 0.677860 0.099 Uiso 0.862(4) 1 calc R U P A 1
H13C H 0.353558 0.769714 0.695247 0.099 Uiso 0.862(4) 1 calc R U P A 1
C14A C 0.0746(4) 0.7065(3) 0.5975(4) 0.0541(7) Uani 0.862(4) 1 d D U P A 1
C15A C -0.0169(6) 0.6557(4) 0.6343(5) 0.0678(13) Uani 0.862(4) 1 d D U P A 1
H15A H 0.014502 0.599425 0.640986 0.081 Uiso 0.862(4) 1 calc R U P A 1
C16A C -0.1570(5) 0.6912(4) 0.6610(5) 0.0689(10) Uani 0.862(4) 1 d D U P A 1
H16A H -0.219333 0.658291 0.686339 0.083 Uiso 0.862(4) 1 calc R U P A 1
C17A C -0.2054(4) 0.7733(3) 0.6509(4) 0.0629(11) Uani 0.862(4) 1 d D U P A 1
H17A H -0.299930 0.794920 0.669425 0.075 Uiso 0.862(4) 1 calc R U P A 1
C18A C -0.1169(4) 0.8248(3) 0.6139(4) 0.0565(9) Uani 0.862(4) 1 d D U P A 1
H18A H -0.149505 0.880336 0.606414 0.068 Uiso 0.862(4) 1 calc R U P A 1
C19A C 0.0229(5) 0.7894(5) 0.5885(7) 0.0500(6) Uani 0.862(4) 1 d D U P A 1
N20A N 0.1359(3) 0.82697(19) 0.5488(2) 0.0503(6) Uani 0.862(4) 1 d D U P A 1
C21A C 0.1195(4) 0.9176(2) 0.5332(2) 0.0703(8) Uani 0.862(4) 1 d D U P A 1
H21D H 0.095266 0.900904 0.465770 0.105 Uiso 0.862(4) 1 calc R U P A 1
H21E H 0.212845 0.957953 0.555425 0.105 Uiso 0.862(4) 1 calc R U P A 1
H21F H 0.039538 0.953035 0.568306 0.105 Uiso 0.862(4) 1 calc R U P A 1
N22A N 0.9421(5) 0.6034(3) 0.3077(4) 0.0825(9) Uani 0.862(4) 1 d D U P A 1
O23A O 1.0521(4) 0.6094(3) 0.2682(4) 0.1361(15) Uani 0.862(4) 1 d D U P A 1
O24A O 0.9143(4) 0.5326(3) 0.3253(3) 0.1079(10) Uani 0.862(4) 1 d D U P A 1
O1C O 0.5636(14) 0.9177(8) 0.3661(9) 0.056(3) Uani 0.138(4) 1 d D U P A 2
C2C C 0.6479(19) 0.8462(14) 0.3576(18) 0.048(3) Uani 0.138(4) 1 d D U P A 2
C3C C 0.788(3) 0.8367(19) 0.318(3) 0.052(4) Uani 0.138(4) 1 d D U P A 2
H3C H 0.819922 0.883142 0.295709 0.063 Uiso 0.138(4) 1 calc R U P A 2
C4C C 0.877(4) 0.761(2) 0.311(4) 0.056(4) Uani 0.138(4) 1 d D U P A 2
H4C H 0.971317 0.758157 0.287011 0.067 Uiso 0.138(4) 1 calc R U P A 2
C5C C 0.825(5) 0.689(3) 0.341(4) 0.056(4) Uani 0.138(4) 1 d D U P A 2
C6C C 0.700(2) 0.7036(16) 0.392(2) 0.049(4) Uani 0.138(4) 1 d D U P A 2
H6C H 0.676121 0.660533 0.419850 0.059 Uiso 0.138(4) 1 calc R U P A 2
C7C C 0.6100(17) 0.7803(13) 0.4020(15) 0.042(3) Uani 0.138(4) 1 d D U P A 2
C8C C 0.4761(13) 0.7914(10) 0.4529(10) 0.054(2) Uani 0.138(4) 1 d D U P A 2
H8C H 0.418316 0.842388 0.452319 0.065 Uiso 0.138(4) 1 calc R U P A 2
C9C C 0.4216(13) 0.7434(10) 0.4993(10) 0.055(2) Uani 0.138(4) 1 d D U P A 2
H9C H 0.487190 0.699380 0.508201 0.066 Uiso 0.138(4) 1 calc R U P A 2
C10C C 0.2831(13) 0.7446(10) 0.5389(11) 0.045(3) Uani 0.138(4) 1 d D U P A 2
C11C C 0.2298(14) 0.6692(10) 0.5784(12) 0.054(3) Uani 0.138(4) 1 d D U P A 2
C12C C 0.221(3) 0.5623(10) 0.5011(15) 0.066(5) Uani 0.138(4) 1 d D U P A 2
H12G H 0.208461 0.517235 0.531001 0.099 Uiso 0.138(4) 1 calc R U P A 2
H12I H 0.313590 0.550858 0.470357 0.099 Uiso 0.138(4) 1 calc R U P A 2
H12J H 0.137043 0.552530 0.453923 0.099 Uiso 0.138(4) 1 calc R U P A 2
C13C C 0.338(2) 0.6804(16) 0.6670(14) 0.057(4) Uani 0.138(4) 1 d D U P A 2
H13G H 0.334124 0.745355 0.716648 0.086 Uiso 0.138(4) 1 calc R U P A 2
H13I H 0.439293 0.670386 0.649264 0.086 Uiso 0.138(4) 1 calc R U P A 2
H13J H 0.306875 0.632367 0.690462 0.086 Uiso 0.138(4) 1 calc R U P A 2
C14C C 0.0765(19) 0.7038(17) 0.606(2) 0.054(3) Uani 0.138(4) 1 d D U P A 2
C15C C -0.033(3) 0.671(3) 0.649(3) 0.054(4) Uani 0.138(4) 1 d D U P A 2
H15C H -0.013133 0.622912 0.671824 0.065 Uiso 0.138(4) 1 calc R U P A 2
C16C C -0.171(2) 0.714(2) 0.658(3) 0.053(4) Uani 0.138(4) 1 d D U P A 2
H16C H -0.251666 0.685228 0.675260 0.063 Uiso 0.138(4) 1 calc R U P A 2
C17C C -0.192(2) 0.796(2) 0.641(2) 0.046(4) Uani 0.138(4) 1 d D U P A 2
H17C H -0.281904 0.827853 0.655061 0.055 Uiso 0.138(4) 1 calc R U P A 2
C18C C -0.083(2) 0.833(2) 0.603(3) 0.044(3) Uani 0.138(4) 1 d D U P A 2
H18C H -0.095788 0.889552 0.591224 0.053 Uiso 0.138(4) 1 calc R U P A 2
C19C C 0.047(3) 0.783(3) 0.583(5) 0.049(3) Uani 0.138(4) 1 d D U P A 2
N20C N 0.1817(15) 0.8087(11) 0.5493(15) 0.044(3) Uani 0.138(4) 1 d D U P A 2
C21C C 0.189(2) 0.8972(11) 0.5286(15) 0.065(4) Uani 0.138(4) 1 d D U P A 2
H21G H 0.287022 0.931683 0.552560 0.098 Uiso 0.138(4) 1 calc R U P A 2
H21I H 0.112041 0.939552 0.559373 0.098 Uiso 0.138(4) 1 calc R U P A 2
H21J H 0.172989 0.878063 0.460225 0.098 Uiso 0.138(4) 1 calc R U P A 2
N22C N 0.905(3) 0.6021(18) 0.321(3) 0.078(4) Uani 0.138(4) 1 d D U P A 2
O23C O 1.007(2) 0.5866(13) 0.2697(19) 0.099(5) Uani 0.138(4) 1 d D U P A 2
O24C O 0.862(3) 0.5411(14) 0.349(2) 0.101(4) Uani 0.138(4) 1 d D U P A 2
Zn1D Zn 0.41471(3) 0.90228(2) 0.26606(2) 0.05081(11) Uani 1 1 d . . . . .
Cl2D Cl 0.17477(5) 0.91654(4) 0.30102(4) 0.06325(14) Uani 1 1 d . . . . .
Cl3D Cl 0.51683(8) 1.02075(5) 0.23126(6) 0.0899(2) Uani 1 1 d . . . . .
O1B O 0.45148(16) 0.77784(9) 0.15647(10) 0.0572(3) Uani 1 1 d . . . . .
C2B C 0.4658(2) 0.69142(13) 0.15528(13) 0.0487(4) Uani 1 1 d . . . . .
C3B C 0.3645(2) 0.65118(14) 0.19974(15) 0.0557(4) Uani 1 1 d . . . . .
H3B H 0.283860 0.687063 0.227658 0.067 Uiso 1 1 calc R U . . .
C4B C 0.3817(2) 0.56163(15) 0.20283(14) 0.0557(4) Uani 1 1 d . . . . .
H4B H 0.314026 0.537307 0.232866 0.067 Uiso 1 1 calc R U . . .
C5B C 0.5015(2) 0.50681(13) 0.16057(14) 0.0517(4) Uani 1 1 d . . . . .
C6B C 0.6009(2) 0.54101(14) 0.11415(14) 0.0516(4) Uani 1 1 d . . . . .
H6B H 0.679580 0.503050 0.085992 0.062 Uiso 1 1 calc R U . . .
C7B C 0.5850(2) 0.63193(13) 0.10884(13) 0.0477(4) Uani 1 1 d . . . . .
C8B C 0.6925(2) 0.66284(14) 0.05852(14) 0.0521(4) Uani 1 1 d . . . . .
H8B H 0.775136 0.624811 0.040183 0.063 Uiso 1 1 calc R U . . .
C9B C 0.6853(2) 0.74117(14) 0.03535(14) 0.0525(4) Uani 1 1 d . . . . .
H9B H 0.602020 0.778789 0.052691 0.063 Uiso 1 1 calc R U . . .
C10B C 0.7934(2) 0.77185(13) -0.01321(12) 0.0486(4) Uani 1 1 d . . . . .
C11B C 0.9531(2) 0.73991(13) -0.03357(13) 0.0506(4) Uani 1 1 d . . . . .
C12B C 1.0524(3) 0.7530(2) 0.05802(17) 0.0706(6) Uani 1 1 d . . . . .
H12A H 1.155066 0.740573 0.043420 0.106 Uiso 1 1 calc R U . . .
H12B H 1.015363 0.707436 0.082755 0.106 Uiso 1 1 calc R U . . .
H12C H 1.049030 0.819162 0.105391 0.106 Uiso 1 1 calc R U . . .
C13B C 0.9500(2) 0.63292(15) -0.10986(16) 0.0630(5) Uani 1 1 d . . . . .
H13D H 1.050274 0.618276 -0.128741 0.095 Uiso 1 1 calc R U . . .
H13E H 0.882481 0.625453 -0.165143 0.095 Uiso 1 1 calc R U . . .
H13F H 0.915469 0.588476 -0.083167 0.095 Uiso 1 1 calc R U . . .
C14B C 1.0061(2) 0.81033(14) -0.07559(13) 0.0526(4) Uani 1 1 d . . . . .
C15B C 1.1439(2) 0.82297(16) -0.10679(17) 0.0662(5) Uani 1 1 d . . . . .
H15B H 1.224082 0.785230 -0.103262 0.079 Uiso 1 1 calc R U . . .
C16B C 1.1589(3) 0.89429(18) -0.14377(18) 0.0737(6) Uani 1 1 d . . . . .
H16B H 1.251272 0.904609 -0.164305 0.088 Uiso 1 1 calc R U . . .
C17B C 1.0412(3) 0.94954(16) -0.15068(16) 0.0685(6) Uani 1 1 d . . . . .
H17B H 1.055153 0.995989 -0.176266 0.082 Uiso 1 1 calc R U . . .
C18B C 0.9014(3) 0.93744(15) -0.12016(14) 0.0605(5) Uani 1 1 d . . . . .
H18B H 0.820503 0.974287 -0.124714 0.073 Uiso 1 1 calc R U . . .
C19B C 0.8898(2) 0.86737(14) -0.08265(13) 0.0512(4) Uani 1 1 d . . . . .
N20B N 0.76299(17) 0.84071(11) -0.04455(11) 0.0505(3) Uani 1 1 d . . . . .
C21B C 0.6172(2) 0.88553(19) -0.0430(2) 0.0705(6) Uani 1 1 d . . . . .
H21A H 0.603764 0.929456 0.021864 0.106 Uiso 1 1 calc R U . . .
H21B H 0.536276 0.834731 -0.067090 0.106 Uiso 1 1 calc R U . . .
H21C H 0.616429 0.921689 -0.082859 0.106 Uiso 1 1 calc R U . . .
N22B N 0.5217(2) 0.41212(13) 0.16438(14) 0.0636(4) Uani 1 1 d . . . . .
O23B O 0.4315(2) 0.38146(14) 0.20495(15) 0.0834(5) Uani 1 1 d . . . . .
O24B O 0.6245(2) 0.36397(13) 0.12559(17) 0.0893(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.285(3) . ?
O1A Zn1D 1.995(2) . ?
C2A C3A 1.419(4) . ?
C2A C7A 1.441(4) . ?
C3A C4A 1.362(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.397(4) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.371(4) . ?
C5A N22A 1.436(4) . ?
C6A C7A 1.385(4) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.445(3) . ?
C8A C9A 1.340(3) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.423(3) . ?
C9A H9A 0.9300 . ?
C10A N20A 1.319(4) . ?
C10A C11A 1.529(4) . ?
C11A C14A 1.511(3) . ?
C11A C13A 1.543(4) . ?
C11A C12A 1.545(4) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C19A 1.381(3) . ?
C14A C15A 1.387(4) . ?
C15A C16A 1.390(5) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.368(5) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.380(4) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.384(4) . ?
C18A H18A 0.9300 . ?
C19A N20A 1.422(3) . ?
N20A C21A 1.468(3) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
N22A O23A 1.206(4) . ?
N22A O24A 1.210(4) . ?
O1C C2C 1.287(8) . ?
O1C Zn1D 1.872(12) . ?
C2C C3C 1.408(9) . ?
C2C C7C 1.445(8) . ?
C3C C4C 1.366(8) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.402(9) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.378(8) . ?
C5C N22C 1.432(8) . ?
C6C C7C 1.376(8) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.447(7) . ?
C8C C9C 1.298(8) . ?
C8C H8C 0.9300 . ?
C9C C10C 1.409(7) . ?
C9C H9C 0.9300 . ?
C10C N20C 1.301(8) . ?
C10C C11C 1.550(8) . ?
C11C C14C 1.498(7) . ?
C11C C13C 1.540(9) . ?
C11C C12C 1.544(9) . ?
C12C H12G 0.9600 . ?
C12C H12I 0.9600 . ?
C12C H12J 0.9600 . ?
C13C H13G 0.9600 . ?
C13C H13I 0.9600 . ?
C13C H13J 0.9600 . ?
C14C C19C 1.381(8) . ?
C14C C15C 1.393(8) . ?
C15C C16C 1.390(9) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.368(9) . ?
C16C H16C 0.9300 . ?
C17C C18C 1.377(9) . ?
C17C H17C 0.9300 . ?
C18C C19C 1.380(8) . ?
C18C H18C 0.9300 . ?
C19C N20C 1.435(7) . ?
N20C C21C 1.473(8) . ?
C21C H21G 0.9600 . ?
C21C H21I 0.9600 . ?
C21C H21J 0.9600 . ?
N22C O23C 1.210(9) . ?
N22C O24C 1.211(9) . ?
Zn1D O1B 1.9867(13) . ?
Zn1D Cl3D 2.2226(6) . ?
Zn1D Cl2D 2.2295(5) . ?
O1B C2B 1.288(2) . ?
C2B C3B 1.420(3) . ?
C2B C7B 1.439(3) . ?
C3B C4B 1.364(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.395(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.379(3) . ?
C5B N22B 1.448(3) . ?
C6B C7B 1.397(3) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.443(3) . ?
C8B C9B 1.348(3) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.426(3) . ?
C9B H9B 0.9300 . ?
C10B N20B 1.319(2) . ?
C10B C11B 1.523(3) . ?
C11B C14B 1.513(3) . ?
C11B C12B 1.529(3) . ?
C11B C13B 1.543(3) . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B C19B 1.379(3) . ?
C14B C15B 1.381(3) . ?
C15B C16B 1.395(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.370(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.390(3) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.381(3) . ?
C18B H18B 0.9300 . ?
C19B N20B 1.422(2) . ?
N20B C21B 1.469(3) . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
N22B O24B 1.215(3) . ?
N22B O23B 1.231(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A O1A Zn1D 123.8(2) . . ?
O1A C2A C3A 121.1(3) . . ?
O1A C2A C7A 121.4(2) . . ?
C3A C2A C7A 117.4(2) . . ?
C4A C3A C2A 122.1(3) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C3A C4A C5A 119.0(3) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C6A C5A C4A 121.2(3) . . ?
C6A C5A N22A 118.6(3) . . ?
C4A C5A N22A 120.1(3) . . ?
C5A C6A C7A 121.2(3) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A C2A 118.9(2) . . ?
C6A C7A C8A 117.5(3) . . ?
C2A C7A C8A 123.4(3) . . ?
C9A C8A C7A 128.8(2) . . ?
C9A C8A H8A 115.6 . . ?
C7A C8A H8A 115.6 . . ?
C8A C9A C10A 124.6(2) . . ?
C8A C9A H9A 117.7 . . ?
C10A C9A H9A 117.7 . . ?
N20A C10A C9A 121.0(3) . . ?
N20A C10A C11A 109.7(2) . . ?
C9A C10A C11A 129.4(3) . . ?
C14A C11A C10A 100.6(2) . . ?
C14A C11A C13A 110.3(2) . . ?
C10A C11A C13A 110.6(2) . . ?
C14A C11A C12A 111.2(2) . . ?
C10A C11A C12A 113.5(2) . . ?
C13A C11A C12A 110.3(2) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C19A C14A C15A 118.9(2) . . ?
C19A C14A C11A 109.8(2) . . ?
C15A C14A C11A 131.3(3) . . ?
C14A C15A C16A 118.1(3) . . ?
C14A C15A H15A 120.9 . . ?
C16A C15A H15A 120.9 . . ?
C17A C16A C15A 121.7(3) . . ?
C17A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
C16A C17A C18A 121.3(3) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A C19A 116.6(3) . . ?
C17A C18A H18A 121.7 . . ?
C19A C18A H18A 121.7 . . ?
C14A C19A C18A 123.5(2) . . ?
C14A C19A N20A 107.9(2) . . ?
C18A C19A N20A 128.6(3) . . ?
C10A N20A C19A 111.9(2) . . ?
C10A N20A C21A 126.1(2) . . ?
C19A N20A C21A 122.1(2) . . ?
N20A C21A H21D 109.5 . . ?
N20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
N20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O23A N22A O24A 121.5(3) . . ?
O23A N22A C5A 119.0(3) . . ?
O24A N22A C5A 119.5(3) . . ?
C2C O1C Zn1D 119.1(15) . . ?
O1C C2C C3C 122.7(8) . . ?
O1C C2C C7C 119.3(7) . . ?
C3C C2C C7C 117.4(6) . . ?
C4C C3C C2C 122.1(7) . . ?
C4C C3C H3C 118.9 . . ?
C2C C3C H3C 118.9 . . ?
C3C C4C C5C 118.5(8) . . ?
C3C C4C H4C 120.7 . . ?
C5C C4C H4C 120.7 . . ?
C6C C5C C4C 120.5(8) . . ?
C6C C5C N22C 119.7(7) . . ?
C4C C5C N22C 119.8(7) . . ?
C7C C6C C5C 121.1(8) . . ?
C7C C6C H6C 119.5 . . ?
C5C C6C H6C 119.5 . . ?
C6C C7C C2C 118.8(6) . . ?
C6C C7C C8C 120.1(7) . . ?
C2C C7C C8C 121.0(7) . . ?
C9C C8C C7C 131.9(9) . . ?
C9C C8C H8C 114.1 . . ?
C7C C8C H8C 114.1 . . ?
C8C C9C C10C 132.8(10) . . ?
C8C C9C H9C 113.6 . . ?
C10C C9C H9C 113.6 . . ?
N20C C10C C9C 126.0(7) . . ?
N20C C10C C11C 109.6(5) . . ?
C9C C10C C11C 124.4(7) . . ?
C14C C11C C13C 111.7(7) . . ?
C14C C11C C12C 112.4(7) . . ?
C13C C11C C12C 110.6(7) . . ?
C14C C11C C10C 100.5(5) . . ?
C13C C11C C10C 109.3(7) . . ?
C12C C11C C10C 111.9(7) . . ?
C11C C12C H12G 109.5 . . ?
C11C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
C11C C12C H12J 109.5 . . ?
H12G C12C H12J 109.5 . . ?
H12I C12C H12J 109.5 . . ?
C11C C13C H13G 109.5 . . ?
C11C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
C11C C13C H13J 109.5 . . ?
H13G C13C H13J 109.5 . . ?
H13I C13C H13J 109.5 . . ?
C19C C14C C15C 118.4(6) . . ?
C19C C14C C11C 110.1(5) . . ?
C15C C14C C11C 131.5(6) . . ?
C16C C15C C14C 117.7(8) . . ?
C16C C15C H15C 121.1 . . ?
C14C C15C H15C 121.1 . . ?
C17C C16C C15C 121.7(8) . . ?
C17C C16C H16C 119.2 . . ?
C15C C16C H16C 119.2 . . ?
C16C C17C C18C 120.9(7) . . ?
C16C C17C H17C 119.6 . . ?
C18C C17C H17C 119.6 . . ?
C17C C18C C19C 116.7(7) . . ?
C17C C18C H18C 121.6 . . ?
C19C C18C H18C 121.6 . . ?
C18C C19C C14C 123.7(7) . . ?
C18C C19C N20C 128.2(8) . . ?
C14C C19C N20C 107.6(6) . . ?
C10C N20C C19C 111.7(5) . . ?
C10C N20C C21C 128.5(8) . . ?
C19C N20C C21C 119.8(7) . . ?
N20C C21C H21G 109.5 . . ?
N20C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
N20C C21C H21J 109.5 . . ?
H21G C21C H21J 109.5 . . ?
H21I C21C H21J 109.5 . . ?
O23C N22C O24C 120.6(10) . . ?
O23C N22C C5C 119.3(9) . . ?
O24C N22C C5C 119.8(9) . . ?
O1C Zn1D O1B 106.3(3) . . ?
O1B Zn1D O1A 101.24(7) . . ?
O1C Zn1D Cl3D 95.2(4) . . ?
O1B Zn1D Cl3D 104.63(4) . . ?
O1A Zn1D Cl3D 115.96(8) . . ?
O1C Zn1D Cl2D 117.3(4) . . ?
O1B Zn1D Cl2D 114.73(4) . . ?
O1A Zn1D Cl2D 103.37(6) . . ?
Cl3D Zn1D Cl2D 116.25(3) . . ?
C2B O1B Zn1D 128.83(12) . . ?
O1B C2B C3B 121.28(16) . . ?
O1B C2B C7B 121.26(16) . . ?
C3B C2B C7B 117.46(16) . . ?
C4B C3B C2B 122.13(18) . . ?
C4B C3B H3B 118.9 . . ?
C2B C3B H3B 118.9 . . ?
C3B C4B C5B 119.45(18) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C6B C5B C4B 120.94(17) . . ?
C6B C5B N22B 119.18(17) . . ?
C4B C5B N22B 119.88(17) . . ?
C5B C6B C7B 120.87(17) . . ?
C5B C6B H6B 119.6 . . ?
C7B C6B H6B 119.6 . . ?
C6B C7B C2B 119.06(17) . . ?
C6B C7B C8B 117.93(16) . . ?
C2B C7B C8B 122.99(16) . . ?
C9B C8B C7B 126.73(17) . . ?
C9B C8B H8B 116.6 . . ?
C7B C8B H8B 116.6 . . ?
C8B C9B C10B 126.24(17) . . ?
C8B C9B H9B 116.9 . . ?
C10B C9B H9B 116.9 . . ?
N20B C10B C9B 120.41(16) . . ?
N20B C10B C11B 109.84(15) . . ?
C9B C10B C11B 129.69(17) . . ?
C14B C11B C10B 100.54(15) . . ?
C14B C11B C12B 111.76(17) . . ?
C10B C11B C12B 112.21(16) . . ?
C14B C11B C13B 109.69(15) . . ?
C10B C11B C13B 111.29(15) . . ?
C12B C11B C13B 110.93(18) . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C19B C14B C15B 119.29(19) . . ?
C19B C14B C11B 109.90(16) . . ?
C15B C14B C11B 130.80(19) . . ?
C14B C15B C16B 117.7(2) . . ?
C14B C15B H15B 121.1 . . ?
C16B C15B H15B 121.1 . . ?
C17B C16B C15B 121.8(2) . . ?
C17B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
C16B C17B C18B 121.2(2) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B H17B 119.4 . . ?
C19B C18B C17B 115.9(2) . . ?
C19B C18B H18B 122.0 . . ?
C17B C18B H18B 122.0 . . ?
C14B C19B C18B 123.97(18) . . ?
C14B C19B N20B 107.76(16) . . ?
C18B C19B N20B 128.26(18) . . ?
C10B N20B C19B 111.80(15) . . ?
C10B N20B C21B 125.82(16) . . ?
C19B N20B C21B 122.37(17) . . ?
N20B C21B H21A 109.5 . . ?
N20B C21B H21B 109.5 . . ?
H21A C21B H21B 109.5 . . ?
N20B C21B H21C 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
O24B N22B O23B 121.71(19) . . ?
O24B N22B C5B 119.39(18) . . ?
O23B N22B C5B 118.87(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1D O1A C2A C3A 51.5(5) . . . . ?
Zn1D O1A C2A C7A -126.2(3) . . . . ?
O1A C2A C3A C4A -173.8(5) . . . . ?
C7A C2A C3A C4A 4.0(7) . . . . ?
C2A C3A C4A C5A -0.1(10) . . . . ?
C3A C4A C5A C6A -2.9(12) . . . . ?
C3A C4A C5A N22A 174.4(7) . . . . ?
C4A C5A C6A C7A 1.7(11) . . . . ?
N22A C5A C6A C7A -175.6(6) . . . . ?
C5A C6A C7A C2A 2.4(7) . . . . ?
C5A C6A C7A C8A 177.9(5) . . . . ?
O1A C2A C7A C6A 172.7(4) . . . . ?
C3A C2A C7A C6A -5.1(5) . . . . ?
O1A C2A C7A C8A -2.5(5) . . . . ?
C3A C2A C7A C8A 179.7(4) . . . . ?
C6A C7A C8A C9A -176.0(3) . . . . ?
C2A C7A C8A C9A -0.7(5) . . . . ?
C7A C8A C9A C10A 175.0(3) . . . . ?
C8A C9A C10A N20A -178.4(3) . . . . ?
C8A C9A C10A C11A 0.9(4) . . . . ?
N20A C10A C11A C14A 4.0(3) . . . . ?
C9A C10A C11A C14A -175.3(3) . . . . ?
N20A C10A C11A C13A -112.6(3) . . . . ?
C9A C10A C11A C13A 68.1(4) . . . . ?
N20A C10A C11A C12A 122.9(3) . . . . ?
C9A C10A C11A C12A -56.4(4) . . . . ?
C10A C11A C14A C19A -2.9(6) . . . . ?
C13A C11A C14A C19A 113.9(6) . . . . ?
C12A C11A C14A C19A -123.4(6) . . . . ?
C10A C11A C14A C15A 177.7(6) . . . . ?
C13A C11A C14A C15A -65.5(6) . . . . ?
C12A C11A C14A C15A 57.1(7) . . . . ?
C19A C14A C15A C16A -0.3(10) . . . . ?
C11A C14A C15A C16A 179.1(5) . . . . ?
C14A C15A C16A C17A 0.5(10) . . . . ?
C15A C16A C17A C18A -0.1(9) . . . . ?
C16A C17A C18A C19A -0.5(9) . . . . ?
C15A C14A C19A C18A -0.4(12) . . . . ?
C11A C14A C19A C18A -179.9(7) . . . . ?
C15A C14A C19A N20A -179.6(6) . . . . ?
C11A C14A C19A N20A 0.9(8) . . . . ?
C17A C18A C19A C14A 0.8(11) . . . . ?
C17A C18A C19A N20A 179.8(7) . . . . ?
C9A C10A N20A C19A 175.6(5) . . . . ?
C11A C10A N20A C19A -3.8(5) . . . . ?
C9A C10A N20A C21A -5.0(5) . . . . ?
C11A C10A N20A C21A 175.6(3) . . . . ?
C14A C19A N20A C10A 1.9(8) . . . . ?
C18A C19A N20A C10A -177.2(7) . . . . ?
C14A C19A N20A C21A -177.6(5) . . . . ?
C18A C19A N20A C21A 3.3(11) . . . . ?
C6A C5A N22A O23A -174.1(7) . . . . ?
C4A C5A N22A O23A 8.6(11) . . . . ?
C6A C5A N22A O24A 7.0(11) . . . . ?
C4A C5A N22A O24A -170.3(7) . . . . ?
Zn1D O1C C2C C3C 91(3) . . . . ?
Zn1D O1C C2C C7C -98(2) . . . . ?
O1C C2C C3C C4C 179(4) . . . . ?
C7C C2C C3C C4C 7(5) . . . . ?
C2C C3C C4C C5C 3(7) . . . . ?
C3C C4C C5C C6C -12(8) . . . . ?
C3C C4C C5C N22C 171(5) . . . . ?
C4C C5C C6C C7C 10(8) . . . . ?
N22C C5C C6C C7C -172(4) . . . . ?
C5C C6C C7C C2C 0(5) . . . . ?
C5C C6C C7C C8C 178(4) . . . . ?
O1C C2C C7C C6C 179(3) . . . . ?
C3C C2C C7C C6C -9(4) . . . . ?
O1C C2C C7C C8C 2(3) . . . . ?
C3C C2C C7C C8C 174(3) . . . . ?
C6C C7C C8C C9C 4(4) . . . . ?
C2C C7C C8C C9C -178(2) . . . . ?
C7C C8C C9C C10C -171(2) . . . . ?
C8C C9C C10C N20C -11(3) . . . . ?
C8C C9C C10C C11C 170.2(16) . . . . ?
N20C C10C C11C C14C 3.3(19) . . . . ?
C9C C10C C11C C14C -177.6(16) . . . . ?
N20C C10C C11C C13C -114.3(18) . . . . ?
C9C C10C C11C C13C 64.8(17) . . . . ?
N20C C10C C11C C12C 122.8(18) . . . . ?
C9C C10C C11C C12C -58.1(18) . . . . ?
C13C C11C C14C C19C 117(4) . . . . ?
C12C C11C C14C C19C -118(4) . . . . ?
C10C C11C C14C C19C 1(4) . . . . ?
C13C C11C C14C C15C -62(4) . . . . ?
C12C C11C C14C C15C 64(4) . . . . ?
C10C C11C C14C C15C -177(4) . . . . ?
C19C C14C C15C C16C 7(6) . . . . ?
C11C C14C C15C C16C -175(3) . . . . ?
C14C C15C C16C C17C -12(6) . . . . ?
C15C C16C C17C C18C 8(6) . . . . ?
C16C C17C C18C C19C 0(6) . . . . ?
C17C C18C C19C C14C -5(8) . . . . ?
C17C C18C C19C N20C -176(5) . . . . ?
C15C C14C C19C C18C 1(8) . . . . ?
C11C C14C C19C C18C -178(5) . . . . ?
C15C C14C C19C N20C 174(4) . . . . ?
C11C C14C C19C N20C -5(5) . . . . ?
C9C C10C N20C C19C 174(3) . . . . ?
C11C C10C N20C C19C -6(3) . . . . ?
C9C C10C N20C C21C -4(4) . . . . ?
C11C C10C N20C C21C 175.1(19) . . . . ?
C18C C19C N20C C10C 180(5) . . . . ?
C14C C19C N20C C10C 7(5) . . . . ?
C18C C19C N20C C21C -2(8) . . . . ?
C14C C19C N20C C21C -174(3) . . . . ?
C6C C5C N22C O23C 174(5) . . . . ?
C4C C5C N22C O23C -8(8) . . . . ?
C6C C5C N22C O24C 0(8) . . . . ?
C4C C5C N22C O24C 178(5) . . . . ?
C2C O1C Zn1D O1B -9.4(10) . . . . ?
C2C O1C Zn1D Cl3D -116.3(9) . . . . ?
C2C O1C Zn1D Cl2D 120.5(8) . . . . ?
Zn1D O1B C2B C3B 45.5(2) . . . . ?
Zn1D O1B C2B C7B -134.51(15) . . . . ?
O1B C2B C3B C4B -177.13(18) . . . . ?
C7B C2B C3B C4B 2.9(3) . . . . ?
C2B C3B C4B C5B -0.5(3) . . . . ?
C3B C4B C5B C6B -1.3(3) . . . . ?
C3B C4B C5B N22B 179.32(18) . . . . ?
C4B C5B C6B C7B 0.5(3) . . . . ?
N22B C5B C6B C7B 179.91(17) . . . . ?
C5B C6B C7B C2B 1.9(3) . . . . ?
C5B C6B C7B C8B -179.55(17) . . . . ?
O1B C2B C7B C6B 176.46(17) . . . . ?
C3B C2B C7B C6B -3.5(3) . . . . ?
O1B C2B C7B C8B -2.0(3) . . . . ?
C3B C2B C7B C8B 178.04(17) . . . . ?
C6B C7B C8B C9B 171.16(19) . . . . ?
C2B C7B C8B C9B -10.4(3) . . . . ?
C7B C8B C9B C10B 179.04(18) . . . . ?
C8B C9B C10B N20B 169.86(19) . . . . ?
C8B C9B C10B C11B -13.2(3) . . . . ?
N20B C10B C11B C14B 3.80(19) . . . . ?
C9B C10B C11B C14B -173.43(18) . . . . ?
N20B C10B C11B C12B 122.70(19) . . . . ?
C9B C10B C11B C12B -54.5(3) . . . . ?
N20B C10B C11B C13B -112.33(18) . . . . ?
C9B C10B C11B C13B 70.4(2) . . . . ?
C10B C11B C14B C19B -3.30(19) . . . . ?
C12B C11B C14B C19B -122.53(18) . . . . ?
C13B C11B C14B C19B 114.01(18) . . . . ?
C10B C11B C14B C15B 177.8(2) . . . . ?
C12B C11B C14B C15B 58.5(3) . . . . ?
C13B C11B C14B C15B -64.9(3) . . . . ?
C19B C14B C15B C16B 0.4(3) . . . . ?
C11B C14B C15B C16B 179.2(2) . . . . ?
C14B C15B C16B C17B -0.9(3) . . . . ?
C15B C16B C17B C18B 0.6(4) . . . . ?
C16B C17B C18B C19B 0.3(3) . . . . ?
C15B C14B C19B C18B 0.5(3) . . . . ?
C11B C14B C19B C18B -178.61(17) . . . . ?
C15B C14B C19B N20B -179.13(17) . . . . ?
C11B C14B C19B N20B 1.8(2) . . . . ?
C17B C18B C19B C14B -0.8(3) . . . . ?
C17B C18B C19B N20B 178.71(18) . . . . ?
C9B C10B N20B C19B 174.47(16) . . . . ?
C11B C10B N20B C19B -3.0(2) . . . . ?
C9B C10B N20B C21B -6.3(3) . . . . ?
C11B C10B N20B C21B 176.14(19) . . . . ?
C14B C19B N20B C10B 0.8(2) . . . . ?
C18B C19B N20B C10B -178.76(19) . . . . ?
C14B C19B N20B C21B -178.42(18) . . . . ?
C18B C19B N20B C21B 2.0(3) . . . . ?
C6B C5B N22B O24B -1.0(3) . . . . ?
C4B C5B N22B O24B 178.4(2) . . . . ?
C6B C5B N22B O23B -179.15(19) . . . . ?
C4B C5B N22B O23B 0.3(3) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.049



# start Validation Reply Form
_vrf_PLAT088_nt0343_VS195_Vanessa_VS195 
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.44 Note  
RESPONSE: Number of parameters is increased because of disorder of one 
of the molecules.
;
_vrf_PLAT911_nt0343_VS195_Vanessa_VS195 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598         75 Report
RESPONSE: These reflections are missing in the lowest and highest resolution
 shells because of the instrument geometry limitations.

;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_vs_27-4d3
_database_code_depnum_ccdc_archive 'CCDC 1891794'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_vs_27-4d3           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A data cut-off of 1.29 was imposed during integration, beyond
which the crystal diffracted poorly
;
_vrf_PLAT088_vs_27-4d3           
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.89 Note  
RESPONSE: Due to low diffraction limit (see above)
;
_vrf_PLAT260_vs_27-4d3           
;
PROBLEM: Large Average Ueq of Residue Including      O104      0.221 Check 
RESPONSE: solvent molecule
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H20 Cl2 N2 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C38 H48 Cl4 N4 O12 Zn2'
_chemical_formula_weight         1025.34

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.388(6)
_cell_length_b                   13.671(7)
_cell_length_c                   14.855(8)
_cell_angle_alpha                108.02(5)
_cell_angle_beta                 101.20(4)
_cell_angle_gamma                101.01(4)
_cell_volume                     2260(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    507
_cell_measurement_theta_min      2.9900
_cell_measurement_theta_max      15.3230

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_min  0.77923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '84 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6314
_diffrn_reflns_av_unetI/netI     0.3694
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.849
_diffrn_reflns_theta_max         15.985
_diffrn_reflns_theta_full        15.985
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6314
_reflns_number_gt                2111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6314
_refine_ls_number_parameters     548
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.2868
_refine_ls_R_factor_gt           0.1182
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.048
_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
Zn1 Zn 0.6998(6) 0.0794(6) 0.8093(5) 0.111(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8220(12) 0.0146(13) 0.8909(11) 0.127(6) Uani 1 1 d . . . . .
Cl3 Cl 0.6388(14) 0.0196(14) 0.6441(10) 0.165(8) Uani 1 1 d . . . . .
O101 O 0.794(3) 0.241(3) 0.859(3) 0.151(15) Uani 1 1 d . . . . .
O1 O 0.558(2) 0.083(3) 0.852(2) 0.098(13) Uani 1 1 d D . . . .
C2 C 0.557(4) 0.111(4) 0.941(3) 0.064(13) Uani 1 1 d D U . . .
C3 C 0.654(3) 0.159(3) 1.024(3) 0.069(13) Uani 1 1 d D U . . .
H3 H 0.7261 0.1668 1.0124 0.083 Uiso 1 1 calc R U . . .
C4 C 0.649(3) 0.196(3) 1.119(3) 0.074(13) Uani 1 1 d D U . . .
H4 H 0.7155 0.2321 1.1702 0.089 Uiso 1 1 calc R U . . .
C5 C 0.543(3) 0.177(4) 1.138(3) 0.080(14) Uani 1 1 d D U . . .
C6 C 0.439(3) 0.134(3) 1.065(3) 0.069(12) Uani 1 1 d D U . . .
H6 H 0.3687 0.1252 1.0796 0.083 Uiso 1 1 calc R U . . .
C7 C 0.447(3) 0.104(3) 0.967(3) 0.069(12) Uani 1 1 d D U . . .
C8 C 0.338(3) 0.060(3) 0.893(2) 0.074(13) Uani 1 1 d D U . . .
H8 H 0.2737 0.0537 0.9167 0.089 Uiso 1 1 calc R U . . .
C9 C 0.314(3) 0.026(3) 0.792(2) 0.066(12) Uani 1 1 d D U . . .
H9 H 0.3777 0.0322 0.7673 0.079 Uiso 1 1 calc R U . . .
C10 C 0.204(3) -0.019(3) 0.718(3) 0.073(12) Uani 1 1 d D U . . .
C11 C 0.088(3) -0.026(4) 0.745(3) 0.067(11) Uani 1 1 d D U . . .
C12 C 0.070(3) -0.105(3) 0.801(2) 0.086(15) Uani 1 1 d D U . . .
H12A H 0.0874 -0.1698 0.7669 0.129 Uiso 1 1 calc R U . . .
H12B H -0.0081 -0.1212 0.8033 0.129 Uiso 1 1 calc R U . . .
H12C H 0.1195 -0.0732 0.8666 0.129 Uiso 1 1 calc R U . . .
C13 C 0.075(3) 0.083(3) 0.797(2) 0.069(13) Uani 1 1 d D U . . .
H13A H 0.1072 0.1039 0.8669 0.104 Uiso 1 1 calc R U . . .
H13B H -0.0050 0.0805 0.7846 0.104 Uiso 1 1 calc R U . . .
H13C H 0.1133 0.1341 0.7741 0.104 Uiso 1 1 calc R U . . .
C14 C 0.010(3) -0.078(3) 0.639(3) 0.074(12) Uani 1 1 d D U . . .
C15 C -0.110(3) -0.108(4) 0.605(3) 0.083(13) Uani 1 1 d D U . . .
H15 H -0.1531 -0.0983 0.6507 0.100 Uiso 1 1 calc R U . . .
C16 C -0.163(3) -0.151(4) 0.507(3) 0.085(14) Uani 1 1 d D U . . .
H16 H -0.2424 -0.1758 0.4834 0.102 Uiso 1 1 calc R U . . .
C17 C -0.095(3) -0.157(3) 0.443(2) 0.063(13) Uani 1 1 d D U . . .
H17 H -0.1319 -0.1782 0.3770 0.076 Uiso 1 1 calc R U . . .
C18 C 0.019(3) -0.136(4) 0.466(3) 0.083(14) Uani 1 1 d D U . . .
H18 H 0.0608 -0.1506 0.4202 0.100 Uiso 1 1 calc R U . . .
C19 C 0.068(3) -0.089(4) 0.569(3) 0.065(13) Uani 1 1 d D U . . .
N20 N 0.187(3) -0.051(3) 0.622(2) 0.086(16) Uani 1 1 d D . . . .
C21 C 0.283(3) -0.046(4) 0.576(3) 0.11(2) Uani 1 1 d D U . . .
H21A H 0.2637 -0.0226 0.5214 0.163 Uiso 1 1 calc R U . . .
H21B H 0.2951 -0.1157 0.5520 0.163 Uiso 1 1 calc R U . . .
H21C H 0.3508 0.0032 0.6230 0.163 Uiso 1 1 calc R U . . .
N22 N 0.539(3) 0.211(4) 1.244(3) 0.10(2) Uani 1 1 d D . . . .
O23 O 0.627(3) 0.247(4) 1.307(3) 0.16(2) Uani 1 1 d D . . . .
O24 O 0.441(3) 0.204(3) 1.256(2) 0.121(18) Uani 1 1 d D . . . .
Zn51 Zn 0.3267(5) 0.4793(6) 0.2366(4) 0.094(3) Uani 1 1 d . . . . .
Cl52 Cl 0.2000(10) 0.5328(11) 0.1385(8) 0.095(5) Uani 1 1 d . . . . .
Cl53 Cl 0.2414(11) 0.3618(12) 0.2953(9) 0.111(6) Uani 1 1 d . . . . .
O102 O 0.427(2) 0.600(2) 0.3653(17) 0.099(12) Uani 1 1 d . . . . .
O51 O 0.446(2) 0.443(3) 0.1763(19) 0.092(13) Uani 1 1 d D . . . .
C52 C 0.440(4) 0.404(4) 0.085(3) 0.080(14) Uani 1 1 d D U . . .
C53 C 0.338(3) 0.354(3) 0.007(3) 0.074(13) Uani 1 1 d D U . . .
H53 H 0.2684 0.3488 0.0215 0.089 Uiso 1 1 calc R U . . .
C54 C 0.338(3) 0.314(3) -0.090(3) 0.067(13) Uani 1 1 d D U . . .
H54 H 0.2693 0.2819 -0.1388 0.080 Uiso 1 1 calc R U . . .
C55 C 0.441(3) 0.321(4) -0.114(3) 0.063(13) Uani 1 1 d D U . . .
C56 C 0.548(3) 0.361(3) -0.045(3) 0.078(13) Uani 1 1 d D U . . .
H56 H 0.6157 0.3592 -0.0625 0.093 Uiso 1 1 calc R U . . .
C57 C 0.546(3) 0.406(4) 0.054(3) 0.072(12) Uani 1 1 d D U . . .
C58 C 0.658(3) 0.446(3) 0.123(3) 0.075(13) Uani 1 1 d D U . . .
H58 H 0.7194 0.4428 0.0956 0.090 Uiso 1 1 calc R U . . .
C59 C 0.688(3) 0.489(3) 0.224(2) 0.068(13) Uani 1 1 d D U . . .
H59 H 0.6280 0.4969 0.2528 0.082 Uiso 1 1 calc R U . . .
C60 C 0.802(3) 0.523(4) 0.293(3) 0.073(13) Uani 1 1 d D U . . .
C61 C 0.914(3) 0.531(3) 0.260(3) 0.061(11) Uani 1 1 d D U . . .
C62 C 0.927(3) 0.418(3) 0.207(2) 0.077(13) Uani 1 1 d D U . . .
H62A H 0.8958 0.3692 0.2364 0.116 Uiso 1 1 calc R U . . .
H62B H 1.0068 0.4216 0.2143 0.116 Uiso 1 1 calc R U . . .
H62C H 0.8875 0.3928 0.1388 0.116 Uiso 1 1 calc R U . . .
C63 C 0.928(3) 0.604(3) 0.203(3) 0.084(15) Uani 1 1 d D U . . .
H63A H 0.8640 0.5785 0.1452 0.127 Uiso 1 1 calc R U . . .
H63B H 0.9972 0.6037 0.1828 0.127 Uiso 1 1 calc R U . . .
H63C H 0.9311 0.6748 0.2427 0.127 Uiso 1 1 calc R U . . .
C64 C 0.996(3) 0.580(3) 0.365(3) 0.061(11) Uani 1 1 d D U . . .
C65 C 1.116(3) 0.611(3) 0.395(3) 0.067(12) Uani 1 1 d D U . . .
H65 H 1.1573 0.6029 0.3485 0.080 Uiso 1 1 calc R U . . .
C66 C 1.173(3) 0.651(3) 0.493(3) 0.071(13) Uani 1 1 d D U . . .
H66 H 1.2520 0.6682 0.5138 0.086 Uiso 1 1 calc R U . . .
C67 C 1.108(3) 0.665(3) 0.559(2) 0.069(13) Uani 1 1 d D U . . .
H67 H 1.1481 0.6979 0.6254 0.083 Uiso 1 1 calc R U . . .
C68 C 0.994(3) 0.636(3) 0.540(3) 0.065(13) Uani 1 1 d D U . . .
H68 H 0.9544 0.6393 0.5873 0.078 Uiso 1 1 calc R U . . .
C69 C 0.943(3) 0.598(4) 0.438(3) 0.065(13) Uani 1 1 d D U . . .
N70 N 0.823(3) 0.563(3) 0.389(2) 0.075(15) Uani 1 1 d D . . . .
C71 C 0.730(3) 0.562(4) 0.438(2) 0.072(17) Uani 1 1 d D U . . .
H71A H 0.7552 0.5539 0.5002 0.108 Uiso 1 1 calc R U . . .
H71B H 0.6642 0.5042 0.3975 0.108 Uiso 1 1 calc R U . . .
H71C H 0.7094 0.6286 0.4497 0.108 Uiso 1 1 calc R U . . .
N72 N 0.443(3) 0.272(4) -0.220(3) 0.10(2) Uani 1 1 d D . . . .
O73 O 0.535(3) 0.274(3) -0.235(2) 0.105(17) Uani 1 1 d D . . . .
O74 O 0.348(3) 0.242(3) -0.282(2) 0.112(16) Uani 1 1 d D . . . .
O103 O 0.504(3) 0.622(3) 0.551(2) 0.166(18) Uani 1 1 d . . . . .
O104 O 0.456(4) 0.816(3) 0.458(2) 0.196(19) Uani 1 1 d . . . . .
O105 O 0.135(3) 0.195(3) 0.070(2) 0.165(18) Uani 1 1 d . . . . .
O106 O 1.001(3) 0.700(3) 0.0186(19) 0.134(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.98(3) . ?
Zn1 O101 2.11(4) . ?
Zn1 Cl2 2.238(17) . ?
Zn1 Cl3 2.250(15) . ?
O1 C2 1.27(3) . ?
C2 C3 1.42(3) . ?
C2 C7 1.48(4) . ?
C3 C4 1.36(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(3) . ?
C5 N22 1.51(4) . ?
C6 C7 1.41(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.46(3) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.46(3) . ?
C9 H9 0.9300 . ?
C10 N20 1.31(3) . ?
C10 C11 1.55(4) . ?
C11 C13 1.51(4) . ?
C11 C14 1.55(3) . ?
C11 C12 1.57(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.36(3) . ?
C14 C15 1.41(3) . ?
C15 C16 1.37(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.38(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.33(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.41(3) . ?
C18 H18 0.9300 . ?
C19 N20 1.44(3) . ?
N20 C21 1.49(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N22 O23 1.19(3) . ?
N22 O24 1.25(3) . ?
Zn51 O51 1.94(3) . ?
Zn51 O102 2.06(3) . ?
Zn51 Cl53 2.243(14) . ?
Zn51 Cl52 2.310(14) . ?
O51 C52 1.27(3) . ?
C52 C53 1.42(3) . ?
C52 C57 1.48(4) . ?
C53 C54 1.37(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.39(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.40(3) . ?
C55 N72 1.51(4) . ?
C56 C57 1.41(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.46(3) . ?
C58 C59 1.37(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.46(3) . ?
C59 H59 0.9300 . ?
C60 N70 1.31(3) . ?
C60 C61 1.55(3) . ?
C61 C63 1.51(4) . ?
C61 C64 1.54(3) . ?
C61 C62 1.56(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C69 1.35(3) . ?
C64 C65 1.41(3) . ?
C65 C66 1.36(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.38(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.33(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.41(3) . ?
C68 H68 0.9300 . ?
C69 N70 1.44(3) . ?
N70 C71 1.48(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
N72 O73 1.19(3) . ?
N72 O74 1.25(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O101 104.9(14) . . ?
O1 Zn1 Cl2 114.7(10) . . ?
O101 Zn1 Cl2 100.3(11) . . ?
O1 Zn1 Cl3 104.1(10) . . ?
O101 Zn1 Cl3 108.2(11) . . ?
Cl2 Zn1 Cl3 123.1(7) . . ?
C2 O1 Zn1 123(3) . . ?
O1 C2 C3 126(4) . . ?
O1 C2 C7 120(4) . . ?
C3 C2 C7 114(3) . . ?
C4 C3 C2 124(3) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 118(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 124(4) . . ?
C6 C5 N22 118(3) . . ?
C4 C5 N22 118(3) . . ?
C5 C6 C7 115(3) . . ?
C5 C6 H6 122.3 . . ?
C7 C6 H6 122.3 . . ?
C6 C7 C8 114(3) . . ?
C6 C7 C2 124(4) . . ?
C8 C7 C2 122(3) . . ?
C9 C8 C7 130(3) . . ?
C9 C8 H8 115.1 . . ?
C7 C8 H8 115.1 . . ?
C8 C9 C10 129(3) . . ?
C8 C9 H9 115.4 . . ?
C10 C9 H9 115.4 . . ?
N20 C10 C9 126(4) . . ?
N20 C10 C11 111(3) . . ?
C9 C10 C11 123(3) . . ?
C13 C11 C14 112(3) . . ?
C13 C11 C10 112(3) . . ?
C14 C11 C10 97(3) . . ?
C13 C11 C12 114(3) . . ?
C14 C11 C12 109(3) . . ?
C10 C11 C12 110(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117(3) . . ?
C19 C14 C11 114(3) . . ?
C15 C14 C11 129(3) . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 117(3) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C18 C17 C16 128(3) . . ?
C18 C17 H17 116.2 . . ?
C16 C17 H17 116.2 . . ?
C17 C18 C19 111(3) . . ?
C17 C18 H18 124.3 . . ?
C19 C18 H18 124.3 . . ?
C14 C19 C18 126(4) . . ?
C14 C19 N20 105(3) . . ?
C18 C19 N20 128(4) . . ?
C10 N20 C19 113(3) . . ?
C10 N20 C21 123(3) . . ?
C19 N20 C21 124(3) . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O23 N22 O24 126(5) . . ?
O23 N22 C5 119(3) . . ?
O24 N22 C5 115(3) . . ?
O51 Zn51 O102 98.9(12) . . ?
O51 Zn51 Cl53 116.6(11) . . ?
O102 Zn51 Cl53 101.2(8) . . ?
O51 Zn51 Cl52 111.0(9) . . ?
O102 Zn51 Cl52 114.3(10) . . ?
Cl53 Zn51 Cl52 113.6(5) . . ?
C52 O51 Zn51 128(3) . . ?
O51 C52 C53 127(4) . . ?
O51 C52 C57 120(4) . . ?
C53 C52 C57 114(3) . . ?
C54 C53 C52 124(3) . . ?
C54 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
C53 C54 C55 119(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 124(4) . . ?
C54 C55 N72 120(3) . . ?
C56 C55 N72 116(3) . . ?
C55 C56 C57 115(4) . . ?
C55 C56 H56 122.3 . . ?
C57 C56 H56 122.3 . . ?
C56 C57 C58 114(3) . . ?
C56 C57 C52 124(4) . . ?
C58 C57 C52 122(3) . . ?
C59 C58 C57 129(3) . . ?
C59 C58 H58 115.3 . . ?
C57 C58 H58 115.3 . . ?
C58 C59 C60 128(3) . . ?
C58 C59 H59 116.0 . . ?
C60 C59 H59 116.0 . . ?
N70 C60 C59 124(3) . . ?
N70 C60 C61 112(3) . . ?
C59 C60 C61 124(3) . . ?
C63 C61 C64 112(3) . . ?
C63 C61 C60 113(3) . . ?
C64 C61 C60 96(3) . . ?
C63 C61 C62 113(3) . . ?
C64 C61 C62 110(3) . . ?
C60 C61 C62 111(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 116(3) . . ?
C69 C64 C61 114(3) . . ?
C65 C64 C61 130(3) . . ?
C66 C65 C64 120(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 118(3) . . ?
C65 C66 H66 121.2 . . ?
C67 C66 H66 121.2 . . ?
C68 C67 C66 127(3) . . ?
C68 C67 H67 116.3 . . ?
C66 C67 H67 116.3 . . ?
C67 C68 C69 111(3) . . ?
C67 C68 H68 124.6 . . ?
C69 C68 H68 124.6 . . ?
C64 C69 C68 127(4) . . ?
C64 C69 N70 105(3) . . ?
C68 C69 N70 127(3) . . ?
C60 N70 C69 112(3) . . ?
C60 N70 C71 122(3) . . ?
C69 N70 C71 125(3) . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O73 N72 O74 128(5) . . ?
O73 N72 C55 117(3) . . ?
O74 N72 C55 115(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C2 C3 11(8) . . . . ?
Zn1 O1 C2 C7 -175(3) . . . . ?
O1 C2 C3 C4 175(5) . . . . ?
C7 C2 C3 C4 1(7) . . . . ?
C2 C3 C4 C5 5(7) . . . . ?
C3 C4 C5 C6 -8(8) . . . . ?
C3 C4 C5 N22 176(4) . . . . ?
C4 C5 C6 C7 3(7) . . . . ?
N22 C5 C6 C7 179(4) . . . . ?
C5 C6 C7 C8 -180(4) . . . . ?
C5 C6 C7 C2 3(7) . . . . ?
O1 C2 C7 C6 -180(5) . . . . ?
C3 C2 C7 C6 -5(7) . . . . ?
O1 C2 C7 C8 4(8) . . . . ?
C3 C2 C7 C8 178(4) . . . . ?
C6 C7 C8 C9 178(5) . . . . ?
C2 C7 C8 C9 -5(8) . . . . ?
C7 C8 C9 C10 179(5) . . . . ?
C8 C9 C10 N20 -179(5) . . . . ?
C8 C9 C10 C11 7(7) . . . . ?
N20 C10 C11 C13 -113(4) . . . . ?
C9 C10 C11 C13 62(5) . . . . ?
N20 C10 C11 C14 5(5) . . . . ?
C9 C10 C11 C14 180(4) . . . . ?
N20 C10 C11 C12 118(4) . . . . ?
C9 C10 C11 C12 -67(5) . . . . ?
C13 C11 C14 C19 113(4) . . . . ?
C10 C11 C14 C19 -5(5) . . . . ?
C12 C11 C14 C19 -120(4) . . . . ?
C13 C11 C14 C15 -62(6) . . . . ?
C10 C11 C14 C15 -180(4) . . . . ?
C12 C11 C14 C15 66(6) . . . . ?
C19 C14 C15 C16 4(7) . . . . ?
C11 C14 C15 C16 178(4) . . . . ?
C14 C15 C16 C17 -4(7) . . . . ?
C15 C16 C17 C18 8(8) . . . . ?
C16 C17 C18 C19 -9(8) . . . . ?
C15 C14 C19 C18 -6(7) . . . . ?
C11 C14 C19 C18 178(4) . . . . ?
C15 C14 C19 N20 179(4) . . . . ?
C11 C14 C19 N20 4(5) . . . . ?
C17 C18 C19 C14 9(7) . . . . ?
C17 C18 C19 N20 -178(4) . . . . ?
C9 C10 N20 C19 -178(4) . . . . ?
C11 C10 N20 C19 -3(6) . . . . ?
C9 C10 N20 C21 1(8) . . . . ?
C11 C10 N20 C21 175(4) . . . . ?
C14 C19 N20 C10 0(5) . . . . ?
C18 C19 N20 C10 -175(5) . . . . ?
C14 C19 N20 C21 -179(4) . . . . ?
C18 C19 N20 C21 7(8) . . . . ?
C6 C5 N22 O23 179(6) . . . . ?
C4 C5 N22 O23 -5(8) . . . . ?
C6 C5 N22 O24 -5(7) . . . . ?
C4 C5 N22 O24 172(5) . . . . ?
Zn51 O51 C52 C53 -16(8) . . . . ?
Zn51 O51 C52 C57 166(3) . . . . ?
O51 C52 C53 C54 -180(5) . . . . ?
C57 C52 C53 C54 -2(7) . . . . ?
C52 C53 C54 C55 0(8) . . . . ?
C53 C54 C55 C56 4(8) . . . . ?
C53 C54 C55 N72 177(4) . . . . ?
C54 C55 C56 C57 -6(7) . . . . ?
N72 C55 C56 C57 -179(4) . . . . ?
C55 C56 C57 C58 180(4) . . . . ?
C55 C56 C57 C52 4(7) . . . . ?
O51 C52 C57 C56 178(5) . . . . ?
C53 C52 C57 C56 0(7) . . . . ?
O51 C52 C57 C58 3(8) . . . . ?
C53 C52 C57 C58 -175(4) . . . . ?
C56 C57 C58 C59 -176(5) . . . . ?
C52 C57 C58 C59 0(8) . . . . ?
C57 C58 C59 C60 176(4) . . . . ?
C58 C59 C60 N70 -180(5) . . . . ?
C58 C59 C60 C61 9(7) . . . . ?
N70 C60 C61 C63 -115(4) . . . . ?
C59 C60 C61 C63 57(5) . . . . ?
N70 C60 C61 C64 3(5) . . . . ?
C59 C60 C61 C64 174(4) . . . . ?
N70 C60 C61 C62 116(4) . . . . ?
C59 C60 C61 C62 -72(5) . . . . ?
C63 C61 C64 C69 117(4) . . . . ?
C60 C61 C64 C69 -2(5) . . . . ?
C62 C61 C64 C69 -116(4) . . . . ?
C63 C61 C64 C65 -62(6) . . . . ?
C60 C61 C64 C65 179(4) . . . . ?
C62 C61 C64 C65 65(5) . . . . ?
C69 C64 C65 C66 3(7) . . . . ?
C61 C64 C65 C66 -178(4) . . . . ?
C64 C65 C66 C67 -3(7) . . . . ?
C65 C66 C67 C68 6(8) . . . . ?
C66 C67 C68 C69 -7(7) . . . . ?
C65 C64 C69 C68 -5(7) . . . . ?
C61 C64 C69 C68 175(4) . . . . ?
C65 C64 C69 N70 179(4) . . . . ?
C61 C64 C69 N70 0(5) . . . . ?
C67 C68 C69 C64 7(7) . . . . ?
C67 C68 C69 N70 -178(4) . . . . ?
C59 C60 N70 C69 -175(4) . . . . ?
C61 C60 N70 C69 -3(6) . . . . ?
C59 C60 N70 C71 9(7) . . . . ?
C61 C60 N70 C71 -179(4) . . . . ?
C64 C69 N70 C60 2(5) . . . . ?
C68 C69 N70 C60 -173(5) . . . . ?
C64 C69 N70 C71 177(4) . . . . ?
C68 C69 N70 C71 2(7) . . . . ?
C54 C55 N72 O73 -175(5) . . . . ?
C56 C55 N72 O73 -1(8) . . . . ?
C54 C55 N72 O74 11(7) . . . . ?
C56 C55 N72 O74 -176(5) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_nt0380_Vanessa_SPB_ZnBr2
_database_code_depnum_ccdc_archive 'CCDC 1891788'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'dizinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(2-oxidonaphthalen-1-yl)ethenyl]-3H-indol-1-ium) propan-2-one tetrabromide'
_chemical_name_common            
'dizinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(2-oxidonaphthalen-1-yl)ethenyl]-3H-indol-1-ium) tetrabromide acetone solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Br4 N2 O2 Zn2, C3 H6 O'
_chemical_formula_sum            'C49 H48 Br4 N2 O3 Zn2'
_chemical_formula_weight         1163.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.97440(14)
_cell_length_b                   12.9849(2)
_cell_length_c                   20.5608(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.4476(14)
_cell_angle_gamma                90
_cell_volume                     2395.21(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5556
_cell_measurement_theta_min      4.2790
_cell_measurement_theta_max      66.9970

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    5.467
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur, Ruby, Gemini ultra
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1856
_diffrn_reflns_number            12462
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.302
_diffrn_reflns_theta_max         67.147
_diffrn_reflns_theta_full        67.147
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4246
_reflns_number_gt                3707
_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 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.4599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4246
_refine_ls_number_parameters     295
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_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
O1X O 0.358(2) 0.500(2) 0.4259(11) 0.311(12) Uani 0.5 1 d D . P A -1
C2X C 0.4495(16) 0.5012(14) 0.4696(9) 0.165(6) Uani 0.5 1 d D . P A -1
C3X C 0.567(4) 0.580(3) 0.4732(15) 0.245(19) Uani 0.5 1 d D . P A -1
H3X1 H 0.658234 0.552215 0.457386 0.368 Uiso 0.5 1 calc R U P A -1
H3X2 H 0.581886 0.601934 0.517517 0.368 Uiso 0.5 1 calc R U P A -1
H3X3 H 0.537602 0.638361 0.446952 0.368 Uiso 0.5 1 calc R U P A -1
C4X C 0.437(5) 0.435(3) 0.5273(16) 0.257(19) Uani 0.5 1 d D . P A -1
H4X1 H 0.352972 0.456132 0.551877 0.386 Uiso 0.5 1 calc R U P A -1
H4X2 H 0.526324 0.440953 0.553883 0.386 Uiso 0.5 1 calc R U P A -1
H4X3 H 0.424379 0.364691 0.513835 0.386 Uiso 0.5 1 calc R U P A -1
Br2B Br 0.21598(4) 0.11349(3) 0.57010(2) 0.06932(14) Uani 1 1 d . . . . .
Br3B Br 0.59772(4) 0.06657(3) 0.66310(2) 0.06499(14) Uani 1 1 d . . . . .
Zn1B Zn 0.45939(4) 0.04790(3) 0.56566(2) 0.04797(13) Uani 1 1 d . . . . .
O1A O 0.5444(2) 0.09168(14) 0.47994(9) 0.0479(4) Uani 1 1 d . . . . .
N20A N 0.1144(3) 0.14206(19) 0.34778(12) 0.0490(5) Uani 1 1 d . . . . .
C2A C 0.6411(3) 0.1683(2) 0.46840(14) 0.0457(6) Uani 1 1 d . . . . .
C3A C 0.7632(3) 0.1814(3) 0.51259(16) 0.0572(7) Uani 1 1 d . . . . .
H3A H 0.772393 0.138378 0.548634 0.069 Uiso 1 1 calc R U . . .
C4A C 0.8671(4) 0.2555(3) 0.50337(17) 0.0615(8) Uani 1 1 d . . . . .
H4A H 0.943917 0.263787 0.534123 0.074 Uiso 1 1 calc R U . . .
C5A C 0.8614(3) 0.3201(2) 0.44844(16) 0.0541(7) Uani 1 1 d . . . . .
C6A C 0.7412(3) 0.3086(2) 0.40251(15) 0.0490(6) Uani 1 1 d . . . . .
C7A C 0.6250(3) 0.2337(2) 0.41427(14) 0.0454(6) Uani 1 1 d . . . . .
C8A C 0.4962(3) 0.2305(2) 0.37062(15) 0.0497(6) Uani 1 1 d . . . . .
H8A H 0.508346 0.259806 0.329837 0.060 Uiso 1 1 calc R U . . .
C9A C 0.3616(3) 0.1905(2) 0.38156(15) 0.0496(6) Uani 1 1 d . . . . .
H9A H 0.346429 0.160965 0.422069 0.059 Uiso 1 1 calc R U . . .
C10A C 0.2397(3) 0.1899(2) 0.33568(14) 0.0468(6) Uani 1 1 d . . . . .
C11A C 0.2288(3) 0.2398(2) 0.26863(15) 0.0510(7) Uani 1 1 d . . . . .
C12A C 0.3405(4) 0.1919(3) 0.22159(16) 0.0614(8) Uani 1 1 d . . . . .
H12A H 0.339473 0.118280 0.226125 0.092 Uiso 1 1 calc R U . . .
H12B H 0.438799 0.217358 0.231683 0.092 Uiso 1 1 calc R U . . .
H12C H 0.312775 0.210053 0.177679 0.092 Uiso 1 1 calc R U . . .
C13A C 0.2477(4) 0.3572(2) 0.27156(19) 0.0641(8) Uani 1 1 d . . . . .
H13A H 0.346148 0.373613 0.287696 0.096 Uiso 1 1 calc R U . . .
H13B H 0.175409 0.385853 0.300074 0.096 Uiso 1 1 calc R U . . .
H13C H 0.233227 0.385623 0.228760 0.096 Uiso 1 1 calc R U . . .
C14A C 0.0706(3) 0.2114(2) 0.24803(15) 0.0523(7) Uani 1 1 d . . . . .
C15A C -0.0138(4) 0.2341(3) 0.19275(18) 0.0663(8) Uani 1 1 d . . . . .
H15A H 0.025145 0.274306 0.159823 0.080 Uiso 1 1 calc R U . . .
C16A C -0.1573(4) 0.1957(3) 0.18744(19) 0.0704(9) Uani 1 1 d . . . . .
H16A H -0.215399 0.211109 0.150629 0.084 Uiso 1 1 calc R U . . .
C17A C -0.2160(4) 0.1352(3) 0.23553(19) 0.0632(8) Uani 1 1 d . . . . .
H17A H -0.312106 0.109299 0.230040 0.076 Uiso 1 1 calc R U . . .
C18A C -0.1349(3) 0.1122(2) 0.29189(18) 0.0559(7) Uani 1 1 d . . . . .
H18A H -0.173815 0.072087 0.324875 0.067 Uiso 1 1 calc R U . . .
C19A C 0.0081(3) 0.1527(2) 0.29599(15) 0.0492(6) Uani 1 1 d . . . . .
C21A C 0.0817(4) 0.0793(3) 0.40472(18) 0.0690(9) Uani 1 1 d . . . . .
H21A H 0.068555 0.008800 0.391678 0.103 Uiso 1 1 calc R U . . .
H21B H -0.007942 0.103776 0.424025 0.103 Uiso 1 1 calc R U . . .
H21C H 0.162933 0.084033 0.435848 0.103 Uiso 1 1 calc R U . . .
C22A C 0.9727(4) 0.3952(3) 0.4383(2) 0.0697(9) Uani 1 1 d . . . . .
H22A H 1.049725 0.402981 0.469040 0.084 Uiso 1 1 calc R U . . .
C23A C 0.9690(4) 0.4556(3) 0.3850(2) 0.0793(12) Uani 1 1 d . . . . .
H23A H 1.042196 0.505213 0.379270 0.095 Uiso 1 1 calc R U . . .
C24A C 0.8544(5) 0.4431(3) 0.3385(3) 0.0815(12) Uani 1 1 d . . . . .
H24A H 0.853737 0.483427 0.301093 0.098 Uiso 1 1 calc R U . . .
C25A C 0.7436(4) 0.3729(3) 0.3468(2) 0.0651(9) Uani 1 1 d . . . . .
H25A H 0.668018 0.367005 0.315228 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1X C2X 1.200(9) . ?
C2X C4X 1.471(10) . ?
C2X C3X 1.473(10) . ?
C3X H3X1 0.9600 . ?
C3X H3X2 0.9600 . ?
C3X H3X3 0.9600 . ?
C4X H4X1 0.9600 . ?
C4X H4X2 0.9600 . ?
C4X H4X3 0.9600 . ?
Br2B Zn1B 2.3486(5) . ?
Br3B Zn1B 2.3426(5) . ?
Zn1B O1A 2.020(2) . ?
Zn1B O1A 2.0405(19) 3_656 ?
Zn1B Zn1B 3.0771(8) 3_656 ?
O1A C2A 1.345(3) . ?
N20A C10A 1.314(4) . ?
N20A C19A 1.418(4) . ?
N20A C21A 1.463(4) . ?
C2A C7A 1.405(4) . ?
C2A C3A 1.416(4) . ?
C3A C4A 1.356(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.407(5) . ?
C4A H4A 0.9300 . ?
C5A C22A 1.414(5) . ?
C5A C6A 1.424(4) . ?
C6A C25A 1.418(5) . ?
C6A C7A 1.451(4) . ?
C7A C8A 1.446(4) . ?
C8A C9A 1.339(4) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.426(4) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.525(4) . ?
C11A C14A 1.517(4) . ?
C11A C13A 1.534(4) . ?
C11A C12A 1.542(5) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C19A 1.377(4) . ?
C14A C15A 1.382(5) . ?
C15A C16A 1.383(5) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.378(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.385(5) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.388(4) . ?
C18A H18A 0.9300 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A C23A 1.348(6) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.396(7) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.363(5) . ?
C24A H24A 0.9300 . ?
C25A H25A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1X C2X C4X 122.4(14) . . ?
O1X C2X C3X 121.1(14) . . ?
C4X C2X C3X 115.8(13) . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
C2X C4X H4X1 109.5 . . ?
C2X C4X H4X2 109.5 . . ?
H4X1 C4X H4X2 109.5 . . ?
C2X C4X H4X3 109.5 . . ?
H4X1 C4X H4X3 109.5 . . ?
H4X2 C4X H4X3 109.5 . . ?
O1A Zn1B O1A 81.45(8) . 3_656 ?
O1A Zn1B Br3B 120.89(6) . . ?
O1A Zn1B Br3B 119.16(6) 3_656 . ?
O1A Zn1B Br2B 107.70(6) . . ?
O1A Zn1B Br2B 109.59(6) 3_656 . ?
Br3B Zn1B Br2B 113.74(2) . . ?
O1A Zn1B Zn1B 40.98(5) . 3_656 ?
O1A Zn1B Zn1B 40.47(5) 3_656 3_656 ?
Br3B Zn1B Zn1B 131.31(2) . 3_656 ?
Br2B Zn1B Zn1B 114.95(2) . 3_656 ?
C2A O1A Zn1B 128.44(17) . . ?
C2A O1A Zn1B 125.38(17) . 3_656 ?
Zn1B O1A Zn1B 98.55(8) . 3_656 ?
C10A N20A C19A 112.0(2) . . ?
C10A N20A C21A 127.2(3) . . ?
C19A N20A C21A 120.7(2) . . ?
O1A C2A C7A 122.2(2) . . ?
O1A C2A C3A 117.9(3) . . ?
C7A C2A C3A 119.9(3) . . ?
C4A C3A C2A 121.3(3) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 121.6(3) . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A H4A 119.2 . . ?
C4A C5A C22A 121.2(3) . . ?
C4A C5A C6A 118.8(3) . . ?
C22A C5A C6A 120.1(3) . . ?
C25A C6A C5A 116.6(3) . . ?
C25A C6A C7A 123.7(3) . . ?
C5A C6A C7A 119.7(3) . . ?
C2A C7A C8A 122.6(3) . . ?
C2A C7A C6A 118.5(3) . . ?
C8A C7A C6A 118.9(3) . . ?
C9A C8A C7A 128.1(3) . . ?
C9A C8A H8A 115.9 . . ?
C7A C8A H8A 115.9 . . ?
C8A C9A C10A 124.8(3) . . ?
C8A C9A H9A 117.6 . . ?
C10A C9A H9A 117.6 . . ?
N20A C10A C9A 121.5(3) . . ?
N20A C10A C11A 109.7(2) . . ?
C9A C10A C11A 128.8(3) . . ?
C14A C11A C10A 100.8(2) . . ?
C14A C11A C13A 110.8(3) . . ?
C10A C11A C13A 112.5(3) . . ?
C14A C11A C12A 110.2(3) . . ?
C10A C11A C12A 111.6(2) . . ?
C13A C11A C12A 110.7(3) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C19A C14A C15A 118.9(3) . . ?
C19A C14A C11A 109.3(3) . . ?
C15A C14A C11A 131.9(3) . . ?
C14A C15A C16A 118.6(3) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A H15A 120.7 . . ?
C17A C16A C15A 121.4(3) . . ?
C17A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C16A C17A C18A 121.4(3) . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A H17A 119.3 . . ?
C17A C18A C19A 115.8(3) . . ?
C17A C18A H18A 122.1 . . ?
C19A C18A H18A 122.1 . . ?
C14A C19A C18A 124.0(3) . . ?
C14A C19A N20A 108.3(2) . . ?
C18A C19A N20A 127.7(3) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C5A 121.2(4) . . ?
C23A C22A H22A 119.4 . . ?
C5A C22A H22A 119.4 . . ?
C22A C23A C24A 119.5(3) . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A H23A 120.3 . . ?
C25A C24A C23A 121.3(4) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
C24A C25A C6A 121.4(4) . . ?
C24A C25A H25A 119.3 . . ?
C6A C25A H25A 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1B O1A C2A C7A -138.5(2) . . . . ?
Zn1B O1A C2A C7A 78.7(3) 3_656 . . . ?
Zn1B O1A C2A C3A 42.0(4) . . . . ?
Zn1B O1A C2A C3A -100.8(3) 3_656 . . . ?
O1A C2A C3A C4A 178.6(3) . . . . ?
C7A C2A C3A C4A -0.9(5) . . . . ?
C2A C3A C4A C5A -2.3(5) . . . . ?
C3A C4A C5A C22A -178.1(3) . . . . ?
C3A C4A C5A C6A 1.6(5) . . . . ?
C4A C5A C6A C25A -177.7(3) . . . . ?
C22A C5A C6A C25A 2.1(5) . . . . ?
C4A C5A C6A C7A 2.2(4) . . . . ?
C22A C5A C6A C7A -178.0(3) . . . . ?
O1A C2A C7A C8A 6.3(4) . . . . ?
C3A C2A C7A C8A -174.3(3) . . . . ?
O1A C2A C7A C6A -174.8(2) . . . . ?
C3A C2A C7A C6A 4.6(4) . . . . ?
C25A C6A C7A C2A 174.6(3) . . . . ?
C5A C6A C7A C2A -5.3(4) . . . . ?
C25A C6A C7A C8A -6.4(4) . . . . ?
C5A C6A C7A C8A 173.7(3) . . . . ?
C2A C7A C8A C9A 19.4(5) . . . . ?
C6A C7A C8A C9A -159.5(3) . . . . ?
C7A C8A C9A C10A -179.7(3) . . . . ?
C19A N20A C10A C9A 179.2(3) . . . . ?
C21A N20A C10A C9A -4.0(5) . . . . ?
C19A N20A C10A C11A -0.9(3) . . . . ?
C21A N20A C10A C11A 176.0(3) . . . . ?
C8A C9A C10A N20A 174.5(3) . . . . ?
C8A C9A C10A C11A -5.5(5) . . . . ?
N20A C10A C11A C14A 1.4(3) . . . . ?
C9A C10A C11A C14A -178.6(3) . . . . ?
N20A C10A C11A C13A 119.4(3) . . . . ?
C9A C10A C11A C13A -60.7(4) . . . . ?
N20A C10A C11A C12A -115.5(3) . . . . ?
C9A C10A C11A C12A 64.4(4) . . . . ?
C10A C11A C14A C19A -1.5(3) . . . . ?
C13A C11A C14A C19A -120.7(3) . . . . ?
C12A C11A C14A C19A 116.4(3) . . . . ?
C10A C11A C14A C15A 178.3(4) . . . . ?
C13A C11A C14A C15A 59.0(5) . . . . ?
C12A C11A C14A C15A -63.8(5) . . . . ?
C19A C14A C15A C16A -0.8(5) . . . . ?
C11A C14A C15A C16A 179.4(3) . . . . ?
C14A C15A C16A C17A -0.6(6) . . . . ?
C15A C16A C17A C18A 1.5(6) . . . . ?
C16A C17A C18A C19A -0.8(5) . . . . ?
C15A C14A C19A C18A 1.6(5) . . . . ?
C11A C14A C19A C18A -178.7(3) . . . . ?
C15A C14A C19A N20A -178.7(3) . . . . ?
C11A C14A C19A N20A 1.1(3) . . . . ?
C17A C18A C19A C14A -0.7(5) . . . . ?
C17A C18A C19A N20A 179.6(3) . . . . ?
C10A N20A C19A C14A -0.1(3) . . . . ?
C21A N20A C19A C14A -177.2(3) . . . . ?
C10A N20A C19A C18A 179.6(3) . . . . ?
C21A N20A C19A C18A 2.5(5) . . . . ?
C4A C5A C22A C23A 178.6(4) . . . . ?
C6A C5A C22A C23A -1.2(5) . . . . ?
C5A C22A C23A C24A -0.8(6) . . . . ?
C22A C23A C24A C25A 1.9(7) . . . . ?
C23A C24A C25A C6A -0.9(6) . . . . ?
C5A C6A C25A C24A -1.0(5) . . . . ?
C7A C6A C25A C24A 179.1(3) . . . . ?

_refine_diff_density_max         0.744
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.068


# start Validation Reply Form
_vrf_PLAT260_nt0380_Vanessa_SPB_ZnBr2 
;
PROBLEM: Large Average Ueq of Residue Including       O1X      0.245 Check 
RESPONSE: Disordered molecule of acetone.
;
_vrf_PLAT911_nt0380_Vanessa_SPB_ZnBr2 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.598         36 Report
RESPONSE: These reflections are missing in the lowest and highest resolution
 shells because of the instrument geometry limitations.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_vs-spome-zncl2
_database_code_depnum_ccdc_archive 'CCDC 1891789'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H27 Cl2 N O3 Zn), H2 O'
_chemical_formula_sum            'C44 H56 Cl4 N2 O7 Zn2'
_chemical_formula_weight         997.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   21.9384(11)
_cell_length_b                   9.7692(4)
_cell_length_c                   21.2029(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.634(5)
_cell_angle_gamma                90
_cell_volume                     4503.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10419
_cell_measurement_theta_min      2.9040
_cell_measurement_theta_max      25.5800

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '161 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26965
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         25.670
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8525
_reflns_number_gt                7766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;





_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+3.1046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.440(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8525
_refine_ls_number_parameters     569
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
O1A O 0.89128(19) 0.7829(4) 0.60034(19) 0.0231(9) Uani 1 1 d . . . . .
C2A C 0.8579(3) 0.8121(6) 0.6441(3) 0.0195(12) Uani 1 1 d . . . . .
C3A C 0.8786(3) 0.7788(6) 0.7091(3) 0.0223(12) Uani 1 1 d . . . . .
C4A C 0.8445(3) 0.8107(7) 0.7577(3) 0.0235(14) Uani 1 1 d . . . . .
H4A H 0.8593 0.7873 0.8005 0.028 Uiso 1 1 calc R U . . .
C5A C 0.7883(3) 0.8773(6) 0.7430(3) 0.0265(13) Uani 1 1 d . . . . .
H5A H 0.7654 0.9025 0.7761 0.032 Uiso 1 1 calc R U . . .
C6A C 0.7661(3) 0.9064(6) 0.6821(3) 0.0235(13) Uani 1 1 d . . . . .
H6A H 0.7270 0.9491 0.6731 0.028 Uiso 1 1 calc R U . . .
C7A C 0.7994(3) 0.8751(6) 0.6310(3) 0.0187(12) Uani 1 1 d . . . . .
C8A C 0.7755(3) 0.8981(5) 0.5656(3) 0.0189(12) Uani 1 1 d . . . . .
H8A H 0.7986 0.8624 0.5345 0.023 Uiso 1 1 calc R U . . .
C9A C 0.7232(3) 0.9660(6) 0.5443(3) 0.0218(12) Uani 1 1 d . . . . .
H9A H 0.7007 1.0048 0.5751 0.026 Uiso 1 1 calc R U . . .
C10A C 0.6992(3) 0.9839(6) 0.4787(3) 0.0199(12) Uani 1 1 d . . . . .
C11A C 0.7212(3) 0.9187(6) 0.4205(3) 0.0199(12) Uani 1 1 d . . . . .
C12A C 0.7175(3) 0.7618(6) 0.4243(3) 0.0264(13) Uani 1 1 d . . . . .
H12A H 0.7255 0.7219 0.3838 0.040 Uiso 1 1 calc R U . . .
H12B H 0.6764 0.7350 0.4329 0.040 Uiso 1 1 calc R U . . .
H12C H 0.7483 0.7285 0.4586 0.040 Uiso 1 1 calc R U . . .
C13A C 0.7858(3) 0.9689(6) 0.4106(3) 0.0241(13) Uani 1 1 d . . . . .
H13A H 0.7976 0.9276 0.3719 0.036 Uiso 1 1 calc R U . . .
H13B H 0.8155 0.9424 0.4472 0.036 Uiso 1 1 calc R U . . .
H13C H 0.7854 1.0688 0.4063 0.036 Uiso 1 1 calc R U . . .
C14A C 0.6743(3) 0.9739(6) 0.3679(3) 0.0263(14) Uani 1 1 d . . . . .
C15A C 0.6646(3) 0.9500(8) 0.3037(3) 0.0309(16) Uani 1 1 d . . . . .
H15A H 0.6904 0.8886 0.2849 0.037 Uiso 1 1 calc R U . . .
C16A C 0.6175(3) 1.0151(8) 0.2670(3) 0.0395(17) Uani 1 1 d . . . . .
H16A H 0.6108 0.9985 0.2225 0.047 Uiso 1 1 calc R U . . .
C17A C 0.5789(4) 1.1058(8) 0.2939(4) 0.0409(19) Uani 1 1 d . . . . .
H17A H 0.5467 1.1513 0.2675 0.049 Uiso 1 1 calc R U . . .
C18A C 0.5874(3) 1.1289(7) 0.3580(3) 0.0306(15) Uani 1 1 d . . . . .
H18A H 0.5618 1.1909 0.3770 0.037 Uiso 1 1 calc R U . . .
C19A C 0.6342(3) 1.0595(6) 0.3943(3) 0.0262(14) Uani 1 1 d . . . . .
N20A N 0.6511(2) 1.0631(5) 0.4611(2) 0.0198(11) Uani 1 1 d . . . . .
C21A C 0.6138(3) 1.1348(7) 0.5034(3) 0.0304(14) Uani 1 1 d . . . . .
H21A H 0.6408 1.1872 0.5352 0.046 Uiso 1 1 calc R U . . .
H21B H 0.5905 1.0678 0.5250 0.046 Uiso 1 1 calc R U . . .
H21C H 0.5852 1.1972 0.4783 0.046 Uiso 1 1 calc R U . . .
O22A O 0.93474(19) 0.7150(5) 0.7171(2) 0.0255(9) Uani 1 1 d . . . . .
C23A C 0.9479(3) 0.6265(8) 0.7714(3) 0.0348(17) Uani 1 1 d . . . . .
H23A H 0.9859 0.5758 0.7684 0.052 Uiso 1 1 calc R U . . .
H23B H 0.9139 0.5619 0.7725 0.052 Uiso 1 1 calc R U . . .
H23C H 0.9528 0.6817 0.8104 0.052 Uiso 1 1 calc R U . . .
O1B O 0.62852(19) 0.4705(4) 0.47248(19) 0.0254(9) Uani 1 1 d . . . . .
C2B C 0.6603(3) 0.4466(5) 0.4262(3) 0.0209(12) Uani 1 1 d . . . . .
C3B C 0.6350(3) 0.4784(6) 0.3620(3) 0.0210(12) Uani 1 1 d . . . . .
C4B C 0.6672(3) 0.4564(7) 0.3127(3) 0.0260(15) Uani 1 1 d . . . . .
H4B H 0.6499 0.4800 0.2706 0.031 Uiso 1 1 calc R U . . .
C5B C 0.7271(3) 0.3978(6) 0.3243(3) 0.0280(14) Uani 1 1 d . . . . .
H5B H 0.7497 0.3829 0.2897 0.034 Uiso 1 1 calc R U . . .
C6B C 0.7523(3) 0.3627(6) 0.3846(3) 0.0243(13) Uani 1 1 d . . . . .
H6B H 0.7918 0.3214 0.3917 0.029 Uiso 1 1 calc R U . . .
C7B C 0.7194(3) 0.3881(6) 0.4359(3) 0.0181(13) Uani 1 1 d . . . . .
C8B C 0.7438(3) 0.3618(6) 0.5014(3) 0.0199(12) Uani 1 1 d . . . . .
H8B H 0.7203 0.3953 0.5326 0.024 Uiso 1 1 calc R U . . .
C9B C 0.7962(3) 0.2949(6) 0.5234(3) 0.0207(12) Uani 1 1 d . . . . .
H9B H 0.8206 0.2599 0.4932 0.025 Uiso 1 1 calc R U . . .
C10B C 0.8168(3) 0.2741(6) 0.5887(3) 0.0188(11) Uani 1 1 d . . . . .
C11B C 0.7918(3) 0.3392(7) 0.6455(3) 0.0215(14) Uani 1 1 d . . . . .
C12B C 0.7982(3) 0.4957(6) 0.6431(3) 0.0253(13) Uani 1 1 d . . . . .
H12D H 0.7858 0.5358 0.6818 0.038 Uiso 1 1 calc R U . . .
H12E H 0.7719 0.5314 0.6058 0.038 Uiso 1 1 calc R U . . .
H12F H 0.8412 0.5196 0.6402 0.038 Uiso 1 1 calc R U . . .
C13B C 0.7260(3) 0.2962(6) 0.6529(3) 0.0269(13) Uani 1 1 d . . . . .
H13D H 0.7157 0.3287 0.6940 0.040 Uiso 1 1 calc R U . . .
H13E H 0.7228 0.1961 0.6512 0.040 Uiso 1 1 calc R U . . .
H13F H 0.6974 0.3361 0.6184 0.040 Uiso 1 1 calc R U . . .
C14B C 0.8363(3) 0.2810(6) 0.7002(3) 0.0219(12) Uani 1 1 d . . . . .
C15B C 0.8392(3) 0.3008(7) 0.7651(3) 0.0253(15) Uani 1 1 d . . . . .
H15B H 0.8104 0.3575 0.7823 0.030 Uiso 1 1 calc R U . . .
C16B C 0.8862(3) 0.2341(7) 0.8042(3) 0.0342(15) Uani 1 1 d . . . . .
H16B H 0.8894 0.2454 0.8490 0.041 Uiso 1 1 calc R U . . .
C17B C 0.9284(3) 0.1518(8) 0.7789(3) 0.0341(15) Uani 1 1 d . . . . .
H17B H 0.9601 0.1084 0.8067 0.041 Uiso 1 1 calc R U . . .
C18B C 0.9251(3) 0.1318(7) 0.7139(3) 0.0299(14) Uani 1 1 d . . . . .
H18B H 0.9535 0.0750 0.6961 0.036 Uiso 1 1 calc R U . . .
C19B C 0.8785(3) 0.1983(6) 0.6770(3) 0.0220(13) Uani 1 1 d . . . . .
N20B N 0.8653(2) 0.1984(5) 0.6092(2) 0.0194(11) Uani 1 1 d . . . . .
C21B C 0.9047(3) 0.1252(6) 0.5701(3) 0.0242(13) Uani 1 1 d . . . . .
H21D H 0.9105 0.0308 0.5853 0.036 Uiso 1 1 calc R U . . .
H21E H 0.9447 0.1710 0.5730 0.036 Uiso 1 1 calc R U . . .
H21F H 0.8853 0.1249 0.5257 0.036 Uiso 1 1 calc R U . . .
O22B O 0.5777(2) 0.5325(5) 0.3571(2) 0.0333(11) Uani 1 1 d . . . . .
C23B C 0.5540(4) 0.5962(8) 0.2980(3) 0.0420(18) Uani 1 1 d . . . . .
H23D H 0.5121 0.6289 0.3002 0.063 Uiso 1 1 calc R U . . .
H23E H 0.5534 0.5295 0.2634 0.063 Uiso 1 1 calc R U . . .
H23F H 0.5802 0.6737 0.2900 0.063 Uiso 1 1 calc R U . . .
Zn1 Zn 0.96833(3) 0.68048(7) 0.61592(3) 0.02115(17) Uani 1 1 d . . . . .
Cl3 Cl 0.97293(8) 0.45601(15) 0.63210(8) 0.0331(4) Uani 1 1 d . . . . .
Cl4 Cl 1.05533(7) 0.80373(18) 0.64120(8) 0.0359(4) Uani 1 1 d . . . . .
Zn2 Zn 0.55210(3) 0.57109(6) 0.46423(3) 0.02368(17) Uani 1 1 d . . . . .
Cl5 Cl 0.54587(7) 0.79503(16) 0.44566(9) 0.0395(4) Uani 1 1 d . . . . .
Cl6 Cl 0.46462(8) 0.44696(17) 0.44033(7) 0.0322(4) Uani 1 1 d . . . . .
O1X O 0.9730(2) 0.6767(4) 0.5170(2) 0.0271(10) Uani 1 1 d . . . . .
H1X H 0.9656 0.7558 0.5023 0.041 Uiso 1 1 d R U . . .
C2X C 0.9411(4) 0.5772(7) 0.4743(4) 0.0379(18) Uani 1 1 d . . . . .
H21X H 0.9505 0.4840 0.4912 0.045 Uiso 1 1 calc R U . . .
H22X H 0.9559 0.5838 0.4323 0.045 Uiso 1 1 calc R U . . .
C3X C 0.8735(3) 0.5994(8) 0.4665(4) 0.0391(17) Uani 1 1 d . . . . .
H31X H 0.8536 0.5376 0.4337 0.059 Uiso 1 1 calc R U . . .
H32X H 0.8644 0.6945 0.4538 0.059 Uiso 1 1 calc R U . . .
H33X H 0.8580 0.5809 0.5069 0.059 Uiso 1 1 calc R U . . .
O1Y O 0.5508(10) 0.570(3) 0.5640(6) 0.028(3) Uani 0.799(17) 1 d D . P A 1
H1Y H 0.5604 0.4915 0.5779 0.042 Uiso 0.799(17) 1 d R U P A 1
C2Y C 0.5756(5) 0.6694(10) 0.6092(5) 0.041(3) Uani 0.799(17) 1 d D . P A 1
H21Y H 0.5572 0.6567 0.6491 0.049 Uiso 0.799(17) 1 calc R U P A 1
H22Y H 0.5643 0.7620 0.5926 0.049 Uiso 0.799(17) 1 calc R U P A 1
C3Y C 0.6433(5) 0.6599(11) 0.6236(6) 0.052(3) Uani 0.799(17) 1 d D . P A 1
H31Y H 0.6583 0.7301 0.6548 0.077 Uiso 0.799(17) 1 calc R U P A 1
H32Y H 0.6617 0.6742 0.5845 0.077 Uiso 0.799(17) 1 calc R U P A 1
H33Y H 0.6547 0.5691 0.6409 0.077 Uiso 0.799(17) 1 calc R U P A 1
O1Y' O 0.556(4) 0.587(11) 0.558(3) 0.028(3) Uani 0.201(17) 1 d D . P A 2
H1Y' H 0.5517 0.5123 0.5764 0.042 Uiso 0.201(17) 1 d R U P A 2
C2Y' C 0.6094(15) 0.655(4) 0.5872(13) 0.037(10) Uani 0.201(17) 1 d D . P A 2
H2Y' H 0.6154 0.7406 0.5638 0.044 Uiso 0.201(17) 1 calc R U P A 2
H3Y' H 0.6456 0.5958 0.5849 0.044 Uiso 0.201(17) 1 calc R U P A 2
C3Y' C 0.6048(14) 0.688(3) 0.6544(11) 0.026(9) Uani 0.201(17) 1 d D . P A 2
H4Y' H 0.5956 0.6041 0.6768 0.040 Uiso 0.201(17) 1 calc R U P A 2
H5Y' H 0.5719 0.7547 0.6564 0.040 Uiso 0.201(17) 1 calc R U P A 2
H6Y' H 0.6439 0.7261 0.6744 0.040 Uiso 0.201(17) 1 calc R U P A 2
O1Z O 0.3990(2) 0.7356(6) 0.4153(3) 0.0471(12) Uani 1 1 d G . . . .
H1Z H 0.4277 0.7900 0.4209 0.057 Uiso 1 1 d G U . . .
H2Z H 0.4156 0.6605 0.4143 0.057 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.288(7) . ?
O1A Zn1 1.954(4) . ?
C2A C7A 1.417(8) . ?
C2A C3A 1.429(8) . ?
C3A O22A 1.372(7) . ?
C3A C4A 1.387(9) . ?
C4A C5A 1.392(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.348(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.418(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.432(8) . ?
C8A C9A 1.351(8) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.431(8) . ?
C9A H9A 0.9500 . ?
C10A N20A 1.321(8) . ?
C10A C11A 1.524(8) . ?
C11A C14A 1.514(9) . ?
C11A C12A 1.537(8) . ?
C11A C13A 1.540(8) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.369(9) . ?
C14A C19A 1.384(9) . ?
C15A C16A 1.365(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.398(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.368(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.377(9) . ?
C18A H18A 0.9500 . ?
C19A N20A 1.417(9) . ?
N20A C21A 1.471(8) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O22A C23A 1.439(8) . ?
O22A Zn1 2.382(4) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
O1B C2B 1.298(7) . ?
O1B Zn2 1.931(4) . ?
C2B C7B 1.407(8) . ?
C2B C3B 1.433(8) . ?
C3B C4B 1.355(9) . ?
C3B O22B 1.355(7) . ?
C4B C5B 1.424(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.369(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.405(8) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.444(8) . ?
C8B C9B 1.349(8) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.413(8) . ?
C9B H9B 0.9500 . ?
C10B N20B 1.321(8) . ?
C10B C11B 1.527(8) . ?
C11B C14B 1.524(8) . ?
C11B C13B 1.531(9) . ?
C11B C12B 1.537(9) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C19B 1.370(9) . ?
C14B C15B 1.381(9) . ?
C15B C16B 1.396(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.386(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.384(9) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.366(9) . ?
C18B H18B 0.9500 . ?
C19B N20B 1.427(8) . ?
N20B C21B 1.462(8) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
O22B C23B 1.433(8) . ?
O22B Zn2 2.441(5) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
Zn1 O1X 2.113(4) . ?
Zn1 Cl3 2.2198(17) . ?
Zn1 Cl4 2.2602(16) . ?
Zn2 O1Y' 1.98(6) . ?
Zn2 O1Y 2.120(14) . ?
Zn2 Cl5 2.2239(17) . ?
Zn2 Cl6 2.2699(16) . ?
O1X C2X 1.444(8) . ?
O1X H1X 0.8400 . ?
C2X C3X 1.487(11) . ?
C2X H21X 0.9900 . ?
C2X H22X 0.9900 . ?
C3X H31X 0.9800 . ?
C3X H32X 0.9800 . ?
C3X H33X 0.9800 . ?
O1Y C2Y 1.420(15) . ?
O1Y H1Y 0.8400 . ?
C2Y C3Y 1.479(14) . ?
C2Y H21Y 0.9900 . ?
C2Y H22Y 0.9900 . ?
C3Y H31Y 0.9800 . ?
C3Y H32Y 0.9800 . ?
C3Y H33Y 0.9800 . ?
O1Y' C2Y' 1.42(2) . ?
O1Y' H1Y' 0.8400 . ?
C2Y' C3Y' 1.476(18) . ?
C2Y' H2Y' 0.9900 . ?
C2Y' H3Y' 0.9900 . ?
C3Y' H4Y' 0.9800 . ?
C3Y' H5Y' 0.9800 . ?
C3Y' H6Y' 0.9800 . ?
O1Z H1Z 0.8200 . ?
O1Z H2Z 0.8200 . ?

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
C2A O1A Zn1 123.6(4) . . ?
O1A C2A C7A 122.8(5) . . ?
O1A C2A C3A 120.4(5) . . ?
C7A C2A C3A 116.8(5) . . ?
O22A C3A C4A 125.1(5) . . ?
O22A C3A C2A 112.8(5) . . ?
C4A C3A C2A 122.1(6) . . ?
C3A C4A C5A 119.2(6) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 120.6(6) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 122.0(6) . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A H6A 119.0 . . ?
C2A C7A C6A 119.2(5) . . ?
C2A C7A C8A 117.6(5) . . ?
C6A C7A C8A 123.1(5) . . ?
C9A C8A C7A 125.9(5) . . ?
C9A C8A H8A 117.0 . . ?
C7A C8A H8A 117.0 . . ?
C8A C9A C10A 124.9(5) . . ?
C8A C9A H9A 117.5 . . ?
C10A C9A H9A 117.5 . . ?
N20A C10A C9A 121.5(5) . . ?
N20A C10A C11A 110.1(5) . . ?
C9A C10A C11A 128.4(5) . . ?
C14A C11A C10A 100.9(5) . . ?
C14A C11A C12A 111.0(5) . . ?
C10A C11A C12A 110.4(5) . . ?
C14A C11A C13A 109.5(5) . . ?
C10A C11A C13A 111.9(5) . . ?
C12A C11A C13A 112.4(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 118.8(6) . . ?
C15A C14A C11A 132.2(6) . . ?
C19A C14A C11A 108.9(6) . . ?
C16A C15A C14A 119.6(7) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C17A 121.1(7) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C18A C17A C16A 120.0(7) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 117.8(7) . . ?
C17A C18A H18A 121.1 . . ?
C19A C18A H18A 121.1 . . ?
C18A C19A C14A 122.6(7) . . ?
C18A C19A N20A 128.5(6) . . ?
C14A C19A N20A 108.9(6) . . ?
C10A N20A C19A 111.1(5) . . ?
C10A N20A C21A 126.6(5) . . ?
C19A N20A C21A 121.9(5) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C3A O22A C23A 117.0(5) . . ?
C3A O22A Zn1 109.5(3) . . ?
C23A O22A Zn1 125.7(4) . . ?
O22A C23A H23A 109.5 . . ?
O22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C2B O1B Zn2 124.7(4) . . ?
O1B C2B C7B 122.7(5) . . ?
O1B C2B C3B 120.0(5) . . ?
C7B C2B C3B 117.4(5) . . ?
C4B C3B O22B 125.1(6) . . ?
C4B C3B C2B 121.5(6) . . ?
O22B C3B C2B 113.4(5) . . ?
C3B C4B C5B 119.7(6) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
C6B C5B C4B 120.7(6) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5B C6B C7B 119.6(6) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B H6B 120.2 . . ?
C6B C7B C2B 121.1(6) . . ?
C6B C7B C8B 123.4(6) . . ?
C2B C7B C8B 115.5(5) . . ?
C9B C8B C7B 127.5(6) . . ?
C9B C8B H8B 116.3 . . ?
C7B C8B H8B 116.3 . . ?
C8B C9B C10B 123.7(5) . . ?
C8B C9B H9B 118.1 . . ?
C10B C9B H9B 118.1 . . ?
N20B C10B C9B 122.9(5) . . ?
N20B C10B C11B 109.3(5) . . ?
C9B C10B C11B 127.6(5) . . ?
C14B C11B C10B 100.6(5) . . ?
C14B C11B C13B 109.7(5) . . ?
C10B C11B C13B 114.2(5) . . ?
C14B C11B C12B 110.1(5) . . ?
C10B C11B C12B 110.1(5) . . ?
C13B C11B C12B 111.7(5) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C19B C14B C15B 119.7(6) . . ?
C19B C14B C11B 110.0(5) . . ?
C15B C14B C11B 130.3(6) . . ?
C14B C15B C16B 117.4(6) . . ?
C14B C15B H15B 121.3 . . ?
C16B C15B H15B 121.3 . . ?
C17B C16B C15B 121.2(6) . . ?
C17B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C18B C17B C16B 121.2(6) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C19B C18B C17B 116.1(6) . . ?
C19B C18B H18B 122.0 . . ?
C17B C18B H18B 122.0 . . ?
C18B C19B C14B 124.4(6) . . ?
C18B C19B N20B 127.9(6) . . ?
C14B C19B N20B 107.7(5) . . ?
C10B N20B C19B 112.3(5) . . ?
C10B N20B C21B 126.7(5) . . ?
C19B N20B C21B 121.0(5) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C3B O22B C23B 117.5(5) . . ?
C3B O22B Zn2 108.3(3) . . ?
C23B O22B Zn2 130.2(4) . . ?
O22B C23B H23D 109.5 . . ?
O22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O1A Zn1 O1X 89.75(17) . . ?
O1A Zn1 Cl3 123.53(13) . . ?
O1X Zn1 Cl3 97.42(13) . . ?
O1A Zn1 Cl4 116.85(13) . . ?
O1X Zn1 Cl4 95.40(13) . . ?
Cl3 Zn1 Cl4 118.03(7) . . ?
O1A Zn1 O22A 73.48(15) . . ?
O1X Zn1 O22A 163.16(16) . . ?
Cl3 Zn1 O22A 90.78(12) . . ?
Cl4 Zn1 O22A 93.65(11) . . ?
O1B Zn2 O1Y' 92(4) . . ?
O1B Zn2 O1Y 91.9(8) . . ?
O1B Zn2 Cl5 123.30(14) . . ?
O1Y' Zn2 Cl5 95(3) . . ?
O1Y Zn2 Cl5 99.9(7) . . ?
O1B Zn2 Cl6 116.51(14) . . ?
O1Y' Zn2 Cl6 100.7(15) . . ?
O1Y Zn2 Cl6 95.6(3) . . ?
Cl5 Zn2 Cl6 117.12(7) . . ?
O1B Zn2 O22B 72.65(16) . . ?
O1Y' Zn2 O22B 164(3) . . ?
O1Y Zn2 O22B 164.5(8) . . ?
Cl5 Zn2 O22B 90.19(13) . . ?
Cl6 Zn2 O22B 90.10(13) . . ?
C2X O1X Zn1 123.4(4) . . ?
C2X O1X H1X 109.5 . . ?
Zn1 O1X H1X 108.7 . . ?
O1X C2X C3X 111.3(6) . . ?
O1X C2X H21X 109.4 . . ?
C3X C2X H21X 109.4 . . ?
O1X C2X H22X 109.4 . . ?
C3X C2X H22X 109.4 . . ?
H21X C2X H22X 108.0 . . ?
C2X C3X H31X 109.5 . . ?
C2X C3X H32X 109.5 . . ?
H31X C3X H32X 109.5 . . ?
C2X C3X H33X 109.5 . . ?
H31X C3X H33X 109.5 . . ?
H32X C3X H33X 109.5 . . ?
C2Y O1Y Zn2 128.1(11) . . ?
C2Y O1Y H1Y 109.5 . . ?
Zn2 O1Y H1Y 108.5 . . ?
O1Y C2Y C3Y 112.3(15) . . ?
O1Y C2Y H21Y 109.1 . . ?
C3Y C2Y H21Y 109.1 . . ?
O1Y C2Y H22Y 109.1 . . ?
C3Y C2Y H22Y 109.1 . . ?
H21Y C2Y H22Y 107.9 . . ?
C2Y C3Y H31Y 109.5 . . ?
C2Y C3Y H32Y 109.5 . . ?
H31Y C3Y H32Y 109.5 . . ?
C2Y C3Y H33Y 109.5 . . ?
H31Y C3Y H33Y 109.5 . . ?
H32Y C3Y H33Y 109.5 . . ?
C2Y' O1Y' Zn2 113(4) . . ?
C2Y' O1Y' H1Y' 109.5 . . ?
Zn2 O1Y' H1Y' 113.8 . . ?
O1Y' C2Y' C3Y' 111(3) . . ?
O1Y' C2Y' H2Y' 109.4 . . ?
C3Y' C2Y' H2Y' 109.4 . . ?
O1Y' C2Y' H3Y' 109.4 . . ?
C3Y' C2Y' H3Y' 109.4 . . ?
H2Y' C2Y' H3Y' 108.0 . . ?
C2Y' C3Y' H4Y' 109.5 . . ?
C2Y' C3Y' H5Y' 109.5 . . ?
H4Y' C3Y' H5Y' 109.5 . . ?
C2Y' C3Y' H6Y' 109.5 . . ?
H4Y' C3Y' H6Y' 109.5 . . ?
H5Y' C3Y' H6Y' 109.5 . . ?
H1Z O1Z H2Z 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1A C2A C7A -173.9(4) . . . . ?
Zn1 O1A C2A C3A 4.8(7) . . . . ?
O1A C2A C3A O22A -0.4(8) . . . . ?
C7A C2A C3A O22A 178.3(5) . . . . ?
O1A C2A C3A C4A 178.9(6) . . . . ?
C7A C2A C3A C4A -2.3(9) . . . . ?
O22A C3A C4A C5A 179.2(6) . . . . ?
C2A C3A C4A C5A 0.0(10) . . . . ?
C3A C4A C5A C6A 2.3(10) . . . . ?
C4A C5A C6A C7A -2.1(10) . . . . ?
O1A C2A C7A C6A -178.8(5) . . . . ?
C3A C2A C7A C6A 2.5(8) . . . . ?
O1A C2A C7A C8A 4.2(8) . . . . ?
C3A C2A C7A C8A -174.5(5) . . . . ?
C5A C6A C7A C2A -0.4(9) . . . . ?
C5A C6A C7A C8A 176.5(6) . . . . ?
C2A C7A C8A C9A -174.5(6) . . . . ?
C6A C7A C8A C9A 8.6(9) . . . . ?
C7A C8A C9A C10A -177.9(5) . . . . ?
C8A C9A C10A N20A -173.1(5) . . . . ?
C8A C9A C10A C11A 8.3(10) . . . . ?
N20A C10A C11A C14A -1.9(6) . . . . ?
C9A C10A C11A C14A 176.8(6) . . . . ?
N20A C10A C11A C12A -119.4(5) . . . . ?
C9A C10A C11A C12A 59.3(7) . . . . ?
N20A C10A C11A C13A 114.5(5) . . . . ?
C9A C10A C11A C13A -66.8(8) . . . . ?
C10A C11A C14A C15A -175.6(7) . . . . ?
C12A C11A C14A C15A -58.5(9) . . . . ?
C13A C11A C14A C15A 66.2(9) . . . . ?
C10A C11A C14A C19A 1.6(6) . . . . ?
C12A C11A C14A C19A 118.6(5) . . . . ?
C13A C11A C14A C19A -116.6(5) . . . . ?
C19A C14A C15A C16A 2.7(10) . . . . ?
C11A C14A C15A C16A 179.6(6) . . . . ?
C14A C15A C16A C17A -0.1(11) . . . . ?
C15A C16A C17A C18A -1.0(11) . . . . ?
C16A C17A C18A C19A -0.6(10) . . . . ?
C17A C18A C19A C14A 3.4(10) . . . . ?
C17A C18A C19A N20A -178.2(6) . . . . ?
C15A C14A C19A C18A -4.5(9) . . . . ?
C11A C14A C19A C18A 177.9(6) . . . . ?
C15A C14A C19A N20A 176.8(6) . . . . ?
C11A C14A C19A N20A -0.8(6) . . . . ?
C9A C10A N20A C19A -177.2(5) . . . . ?
C11A C10A N20A C19A 1.6(6) . . . . ?
C9A C10A N20A C21A -4.1(9) . . . . ?
C11A C10A N20A C21A 174.7(5) . . . . ?
C18A C19A N20A C10A -179.1(6) . . . . ?
C14A C19A N20A C10A -0.5(7) . . . . ?
C18A C19A N20A C21A 7.3(10) . . . . ?
C14A C19A N20A C21A -174.1(5) . . . . ?
C4A C3A O22A C23A 26.9(9) . . . . ?
C2A C3A O22A C23A -153.8(5) . . . . ?
C4A C3A O22A Zn1 177.8(5) . . . . ?
C2A C3A O22A Zn1 -2.9(6) . . . . ?
Zn2 O1B C2B C7B 171.7(4) . . . . ?
Zn2 O1B C2B C3B -9.1(7) . . . . ?
O1B C2B C3B C4B 179.2(6) . . . . ?
C7B C2B C3B C4B -1.6(9) . . . . ?
O1B C2B C3B O22B -0.1(8) . . . . ?
C7B C2B C3B O22B 179.1(5) . . . . ?
O22B C3B C4B C5B -179.5(6) . . . . ?
C2B C3B C4B C5B 1.3(10) . . . . ?
C3B C4B C5B C6B 0.4(10) . . . . ?
C4B C5B C6B C7B -1.7(10) . . . . ?
C5B C6B C7B C2B 1.3(9) . . . . ?
C5B C6B C7B C8B -176.3(6) . . . . ?
O1B C2B C7B C6B 179.5(5) . . . . ?
C3B C2B C7B C6B 0.3(9) . . . . ?
O1B C2B C7B C8B -2.7(9) . . . . ?
C3B C2B C7B C8B 178.1(5) . . . . ?
C6B C7B C8B C9B -9.2(10) . . . . ?
C2B C7B C8B C9B 173.0(6) . . . . ?
C7B C8B C9B C10B 179.8(6) . . . . ?
C8B C9B C10B N20B 173.9(5) . . . . ?
C8B C9B C10B C11B -10.6(9) . . . . ?
N20B C10B C11B C14B -0.7(6) . . . . ?
C9B C10B C11B C14B -176.6(5) . . . . ?
N20B C10B C11B C13B -118.0(6) . . . . ?
C9B C10B C11B C13B 66.0(8) . . . . ?
N20B C10B C11B C12B 115.4(6) . . . . ?
C9B C10B C11B C12B -60.5(8) . . . . ?
C10B C11B C14B C19B 0.1(6) . . . . ?
C13B C11B C14B C19B 120.7(6) . . . . ?
C12B C11B C14B C19B -116.1(6) . . . . ?
C10B C11B C14B C15B 179.6(6) . . . . ?
C13B C11B C14B C15B -59.8(8) . . . . ?
C12B C11B C14B C15B 63.4(9) . . . . ?
C19B C14B C15B C16B 0.1(9) . . . . ?
C11B C14B C15B C16B -179.3(6) . . . . ?
C14B C15B C16B C17B 0.2(10) . . . . ?
C15B C16B C17B C18B -0.6(11) . . . . ?
C16B C17B C18B C19B 0.5(10) . . . . ?
C17B C18B C19B C14B -0.1(10) . . . . ?
C17B C18B C19B N20B 178.5(6) . . . . ?
C15B C14B C19B C18B -0.2(10) . . . . ?
C11B C14B C19B C18B 179.4(6) . . . . ?
C15B C14B C19B N20B -179.0(6) . . . . ?
C11B C14B C19B N20B 0.5(6) . . . . ?
C9B C10B N20B C19B 177.3(5) . . . . ?
C11B C10B N20B C19B 1.1(7) . . . . ?
C9B C10B N20B C21B -0.1(9) . . . . ?
C11B C10B N20B C21B -176.3(5) . . . . ?
C18B C19B N20B C10B -179.8(6) . . . . ?
C14B C19B N20B C10B -1.1(7) . . . . ?
C18B C19B N20B C21B -2.2(9) . . . . ?
C14B C19B N20B C21B 176.5(5) . . . . ?
C4B C3B O22B C23B -13.1(9) . . . . ?
C2B C3B O22B C23B 166.1(6) . . . . ?
C4B C3B O22B Zn2 -172.9(5) . . . . ?
C2B C3B O22B Zn2 6.3(6) . . . . ?
Zn1 O1X C2X C3X 69.6(7) . . . . ?
Zn2 O1Y C2Y C3Y -76(2) . . . . ?
Zn2 O1Y' C2Y' C3Y' 169(5) . . . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_VSA7ACN_ZnBr_spno2
_database_code_depnum_ccdc_archive 'CCDC 1891796'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Br2 N2 O3 Zn'
_chemical_formula_sum            'C19 H18 Br2 N2 O3 Zn'
_chemical_formula_weight         547.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.1760 2.3340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3070 1.3540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.517(7)
_cell_length_b                   15.290(4)
_cell_length_c                   7.252(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.47(3)
_cell_angle_gamma                90
_cell_volume                     1940.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    134
_cell_measurement_theta_min      1.6920
_cell_measurement_theta_max      18.6080

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.949
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.68683
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       '360 images, ΔΦ 1.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2881
_diffrn_reflns_av_unetI/netI     0.3089
_diffrn_reflns_av_R_equivalents  0.2211
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         16.627
_diffrn_reflns_theta_full        16.627
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             1069
_reflns_number_gt                636
_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       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_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)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1069
_refine_ls_number_parameters     223
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.2563
_refine_ls_R_factor_gt           0.1949
_refine_ls_wR_factor_ref         0.4257
_refine_ls_wR_factor_gt          0.3823
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_restrained_S_all      1.298
_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
Zn1 Zn 0.1396(5) 0.1813(5) 0.2391(13) 0.031(3) Uani 1 1 d . U . . .
Br2 Br 0.0676(5) 0.2498(5) -0.0132(12) 0.042(3) Uani 1 1 d . U . . .
Br3 Br 0.1278(5) 0.0312(5) 0.2454(12) 0.051(3) Uani 1 1 d . U . . .
O1A O 0.233(3) 0.234(3) 0.242(6) 0.034(7) Uani 1 1 d . U . . .
C2A C 0.299(2) 0.226(3) 0.328(6) 0.033(8) Uani 1 1 d G U . . .
C3A C 0.322(2) 0.139(3) 0.340(6) 0.034(9) Uani 1 1 d G U . . .
H3A H 0.2885 0.0938 0.3002 0.041 Uiso 1 1 calc R U . . .
C4A C 0.395(3) 0.119(2) 0.411(6) 0.037(10) Uani 1 1 d G U . . .
H4A H 0.4110 0.0593 0.4196 0.044 Uiso 1 1 calc R U . . .
C5A C 0.445(2) 0.185(3) 0.470(6) 0.035(9) Uani 1 1 d G U . . .
C6A C 0.422(2) 0.272(3) 0.458(6) 0.034(9) Uani 1 1 d G U . . .
H6A H 0.4554 0.3171 0.4978 0.041 Uiso 1 1 calc R U . . .
C7A C 0.349(3) 0.292(2) 0.387(6) 0.034(8) Uani 1 1 d G U . . .
C8A C 0.324(4) 0.379(5) 0.369(9) 0.030(10) Uani 1 1 d . U . . .
H8A H 0.3645 0.4213 0.3770 0.036 Uiso 1 1 calc R U . . .
C9A C 0.257(4) 0.413(4) 0.343(9) 0.026(10) Uani 1 1 d . U . . .
H9A H 0.2151 0.3736 0.3418 0.031 Uiso 1 1 calc R U . . .
C10A C 0.241(4) 0.504(4) 0.317(9) 0.026(8) Uani 1 1 d . U . . .
C11A C 0.293(4) 0.579(4) 0.356(9) 0.023(8) Uani 1 1 d . U . . .
C12A C 0.355(4) 0.583(4) 0.211(8) 0.027(13) Uani 1 1 d . U . . .
H12A H 0.3305 0.5808 0.0866 0.040 Uiso 1 1 calc R U . . .
H12B H 0.3892 0.5321 0.2271 0.040 Uiso 1 1 calc R U . . .
H12C H 0.3846 0.6366 0.2256 0.040 Uiso 1 1 calc R U . . .
C13A C 0.337(4) 0.575(4) 0.550(9) 0.028(13) Uani 1 1 d . U . . .
H13A H 0.3891 0.5531 0.5353 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3101 0.5363 0.6323 0.041 Uiso 1 1 calc R U . . .
H13C H 0.3400 0.6341 0.6042 0.041 Uiso 1 1 calc R U . . .
C14A C 0.241(2) 0.657(3) 0.346(6) 0.022(9) Uani 1 1 d G U . . .
C15A C 0.2492(19) 0.747(3) 0.360(6) 0.020(9) Uani 1 1 d G U . . .
H15A H 0.2981 0.7717 0.3892 0.024 Uiso 1 1 calc R U . . .
C16A C 0.186(2) 0.801(2) 0.333(6) 0.027(10) Uani 1 1 d G U . . .
H16A H 0.1918 0.8630 0.3426 0.033 Uiso 1 1 calc R U . . .
C17A C 0.115(2) 0.765(3) 0.291(5) 0.021(10) Uani 1 1 d G U . . .
H17A H 0.0714 0.8025 0.2719 0.026 Uiso 1 1 calc R U . . .
C18A C 0.106(2) 0.675(3) 0.276(6) 0.031(10) Uani 1 1 d G U . . .
H18A H 0.0572 0.6507 0.2478 0.037 Uiso 1 1 calc R U . . .
C19A C 0.169(3) 0.621(2) 0.304(6) 0.023(9) Uani 1 1 d G U . . .
N20A N 0.172(3) 0.531(4) 0.304(7) 0.027(8) Uani 1 1 d D U . . .
C21A C 0.110(3) 0.476(5) 0.243(10) 0.043(15) Uani 1 1 d D U . . .
H21A H 0.1071 0.4738 0.1079 0.064 Uiso 1 1 calc R U . . .
H21B H 0.0618 0.5007 0.2864 0.064 Uiso 1 1 calc R U . . .
H21C H 0.1172 0.4174 0.2933 0.064 Uiso 1 1 calc R U . . .
N22A N 0.510(3) 0.165(4) 0.593(8) 0.034(10) Uani 1 1 d . U . . .
O23A O 0.532(3) 0.092(3) 0.609(6) 0.035(11) Uani 1 1 d . U . . .
O24A O 0.560(3) 0.229(3) 0.606(6) 0.035(11) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1A 1.83(4) . ?
Zn1 Br3 2.306(10) . ?
Zn1 Br2 2.415(12) . ?
Zn1 Br2 2.474(12) 4_566 ?
Br2 Zn1 2.474(12) 4_565 ?
O1A C2A 1.29(5) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A N22A 1.45(7) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.40(7) . ?
C8A C9A 1.29(8) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.43(9) . ?
C9A H9A 0.9500 . ?
C10A N20A 1.29(8) . ?
C10A C11A 1.49(9) . ?
C11A C14A 1.50(7) . ?
C11A C12A 1.54(8) . ?
C11A C13A 1.58(9) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A N20A 1.38(6) . ?
N20A C21A 1.430(11) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A O23A 1.18(6) . ?
N22A O24A 1.32(7) . ?

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
O1A Zn1 Br3 121.4(15) . . ?
O1A Zn1 Br2 104.9(15) . . ?
Br3 Zn1 Br2 113.7(5) . . ?
O1A Zn1 Br2 106.7(14) . 4_566 ?
Br3 Zn1 Br2 111.2(5) . 4_566 ?
Br2 Zn1 Br2 95.7(4) . 4_566 ?
Zn1 Br2 Zn1 118.0(5) . 4_565 ?
C2A O1A Zn1 138(4) . . ?
O1A C2A C3A 112(4) . . ?
O1A C2A C7A 127(4) . . ?
C3A C2A C7A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A N22A 120(4) . . ?
C6A C5A N22A 118(4) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C8A 121(4) . . ?
C2A C7A C8A 119(4) . . ?
C9A C8A C7A 131(7) . . ?
C9A C8A H8A 114.4 . . ?
C7A C8A H8A 114.4 . . ?
C8A C9A C10A 125(7) . . ?
C8A C9A H9A 117.5 . . ?
C10A C9A H9A 117.5 . . ?
N20A C10A C9A 120(6) . . ?
N20A C10A C11A 109(6) . . ?
C9A C10A C11A 128(6) . . ?
C10A C11A C14A 104(5) . . ?
C10A C11A C12A 110(5) . . ?
C14A C11A C12A 113(5) . . ?
C10A C11A C13A 114(5) . . ?
C14A C11A C13A 110(5) . . ?
C12A C11A C13A 106(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C11A 136(4) . . ?
C19A C14A C11A 104(4) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
N20A C19A C18A 129(3) . . ?
N20A C19A C14A 111(3) . . ?
C18A C19A C14A 120.0 . . ?
C10A N20A C19A 111(5) . . ?
C10A N20A C21A 123(6) . . ?
C19A N20A C21A 124(5) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O23A N22A O24A 118(6) . . ?
O23A N22A C5A 121(6) . . ?
O24A N22A C5A 113(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br3 Zn1 O1A C2A -43(6) . . . . ?
Br2 Zn1 O1A C2A -174(5) . . . . ?
Br2 Zn1 O1A C2A 85(6) 4_566 . . . ?
Zn1 O1A C2A C3A 45(7) . . . . ?
Zn1 O1A C2A C7A -143(4) . . . . ?
O1A C2A C3A C4A 173(5) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A N22A 161(5) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
N22A C5A C6A C7A -162(5) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C7A C8A -179(5) . . . . ?
O1A C2A C7A C6A -172(5) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
O1A C2A C7A C8A 6(6) . . . . ?
C3A C2A C7A C8A 179(5) . . . . ?
C6A C7A C8A C9A -164(6) . . . . ?
C2A C7A C8A C9A 17(9) . . . . ?
C7A C8A C9A C10A -176(6) . . . . ?
C8A C9A C10A N20A -176(6) . . . . ?
C8A C9A C10A C11A -16(11) . . . . ?
N20A C10A C11A C14A -5(7) . . . . ?
C9A C10A C11A C14A -167(6) . . . . ?
N20A C10A C11A C12A -125(6) . . . . ?
C9A C10A C11A C12A 73(8) . . . . ?
N20A C10A C11A C13A 115(6) . . . . ?
C9A C10A C11A C13A -47(9) . . . . ?
C10A C11A C14A C15A -177(4) . . . . ?
C12A C11A C14A C15A -59(7) . . . . ?
C13A C11A C14A C15A 60(6) . . . . ?
C10A C11A C14A C19A 0(5) . . . . ?
C12A C11A C14A C19A 118(5) . . . . ?
C13A C11A C14A C19A -123(4) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C11A C14A C15A C16A 176(5) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A N20A 177(5) . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A N20A -177(4) . . . . ?
C11A C14A C19A N20A 5(4) . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C11A C14A C19A C18A -177(4) . . . . ?
C9A C10A N20A C19A 172(5) . . . . ?
C11A C10A N20A C19A 8(7) . . . . ?
C9A C10A N20A C21A -25(10) . . . . ?
C11A C10A N20A C21A 172(6) . . . . ?
C18A C19A N20A C10A 174(4) . . . . ?
C14A C19A N20A C10A -9(6) . . . . ?
C18A C19A N20A C21A 11(8) . . . . ?
C14A C19A N20A C21A -172(5) . . . . ?
C4A C5A N22A O23A 18(8) . . . . ?
C6A C5A N22A O23A 180(5) . . . . ?
C4A C5A N22A O24A 167(4) . . . . ?
C6A C5A N22A O24A -32(6) . . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.205


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_VS183_SPNO2_ZNCl2
_database_code_depnum_ccdc_archive 'CCDC 1891795'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H20 Cl2 N2 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C19 H24 Cl2 N2 O6 Zn'
_chemical_formula_weight         512.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1410 0.1490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3070 1.3540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'

_cell_length_a                   6.5663(8)
_cell_length_b                   15.8090(12)
_cell_length_c                   20.1333(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2090.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1414
_cell_measurement_theta_min      2.3090
_cell_measurement_theta_max      23.7700

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6866
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       '360 images, ΔΦ 1.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10594
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         24.335
_diffrn_reflns_theta_full        24.328
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             3624
_reflns_number_gt                2719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.981

_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       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;


_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.4602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3624
_refine_ls_number_parameters     275
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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
Zn1 Zn 0.4902(2) 0.67216(7) 0.29504(6) 0.0168(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4666(5) 0.53803(16) 0.26334(13) 0.0212(7) Uani 1 1 d . . . . .
Cl3 Cl 0.2954(5) 0.77253(19) 0.25590(16) 0.0295(8) Uani 1 1 d . . . . .
O4 O 0.7725(12) 0.7087(5) 0.2708(4) 0.0227(19) Uani 1 1 d . . . . .
H4A H 0.7935 0.7569 0.2841 0.034 Uiso 1 1 d R U . . .
H4B H 0.8540 0.6794 0.2913 0.034 Uiso 1 1 d R U . . .
O5 O 0.8053(14) 0.8709(5) 0.2783(4) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.8900 0.9041 0.2635 0.052 Uiso 1 1 d R U . . .
H5B H 0.6952 0.8921 0.2686 0.052 Uiso 1 1 d R U . . .
O6 O 0.0780(13) 0.9684(5) 0.2193(4) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.0296 1.0137 0.2073 0.054 Uiso 1 1 d R U . . .
H6B H 0.1696 0.9589 0.1927 0.054 Uiso 1 1 d R U . . .
O1 O 0.5142(14) 0.6647(4) 0.3910(3) 0.0177(15) Uani 1 1 d . . . . .
C2 C 0.5230(18) 0.7207(6) 0.4368(5) 0.014(2) Uani 1 1 d . . . . .
C3 C 0.5278(18) 0.8086(6) 0.4219(5) 0.016(2) Uani 1 1 d . . . . .
H3 H 0.5262 0.8260 0.3768 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5347(18) 0.8681(6) 0.4700(5) 0.014(2) Uani 1 1 d . . . . .
H4 H 0.5356 0.9265 0.4590 0.017 Uiso 1 1 calc R U . . .
C5 C 0.5405(16) 0.8421(6) 0.5360(5) 0.014(2) Uani 1 1 d . U . . .
C6 C 0.5396(17) 0.7579(6) 0.5533(5) 0.014(2) Uani 1 1 d . . . . .
H6 H 0.5435 0.7421 0.5988 0.017 Uiso 1 1 calc R U . . .
C7 C 0.5329(18) 0.6962(6) 0.5045(5) 0.012(2) Uani 1 1 d . . . . .
C8 C 0.5323(18) 0.6090(6) 0.5262(5) 0.011(2) Uani 1 1 d . U . . .
H8 H 0.5325 0.5995 0.5728 0.014 Uiso 1 1 calc R U . . .
C9 C 0.5315(17) 0.5394(6) 0.4868(5) 0.014(2) Uani 1 1 d . . . . .
H9 H 0.5294 0.5480 0.4401 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5338(17) 0.4559(6) 0.5098(5) 0.012(2) Uani 1 1 d . . . . .
C11 C 0.5345(19) 0.4233(6) 0.5814(5) 0.014(3) Uani 1 1 d . . . . .
C12 C 0.3427(17) 0.4490(8) 0.6177(6) 0.019(3) Uani 1 1 d . . . . .
H12A H 0.2235 0.4302 0.5923 0.028 Uiso 1 1 calc R U . . .
H12B H 0.3393 0.5106 0.6224 0.028 Uiso 1 1 calc R U . . .
H12C H 0.3410 0.4226 0.6617 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7268(18) 0.4490(7) 0.6190(6) 0.014(3) Uani 1 1 d . . . . .
H13A H 0.7315 0.5107 0.6232 0.022 Uiso 1 1 calc R U . . .
H13B H 0.8470 0.4294 0.5945 0.022 Uiso 1 1 calc R U . . .
H13C H 0.7255 0.4233 0.6633 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5351(16) 0.3281(6) 0.5693(5) 0.015(2) Uani 1 1 d . . . . .
C15 C 0.5334(19) 0.2630(6) 0.6128(5) 0.019(3) Uani 1 1 d . . . . .
H15 H 0.5312 0.2732 0.6593 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5350(17) 0.1812(6) 0.5882(5) 0.018(3) Uani 1 1 d . . . . .
H16 H 0.5343 0.1344 0.6177 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5374(17) 0.1683(6) 0.5204(5) 0.016(2) Uani 1 1 d . . . . .
H17 H 0.5364 0.1119 0.5041 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5412(19) 0.2338(6) 0.4753(5) 0.015(3) Uani 1 1 d . . . . .
H18 H 0.5458 0.2245 0.4287 0.018 Uiso 1 1 calc R U . . .
C19 C 0.5380(16) 0.3135(5) 0.5024(5) 0.010(2) Uani 1 1 d . . . . .
N20 N 0.5368(15) 0.3915(5) 0.4687(4) 0.013(2) Uani 1 1 d . . . . .
C21 C 0.537(2) 0.3991(6) 0.3958(5) 0.020(3) Uani 1 1 d . . . . .
H21A H 0.4265 0.4370 0.3820 0.031 Uiso 1 1 calc R U . . .
H21B H 0.5159 0.3431 0.3759 0.031 Uiso 1 1 calc R U . . .
H21C H 0.6675 0.4221 0.3809 0.031 Uiso 1 1 calc R U . . .
N23 N 0.5462(15) 0.9046(5) 0.5863(5) 0.017(2) Uani 1 1 d . . . . .
O24 O 0.5410(13) 0.8831(4) 0.6455(4) 0.023(2) Uani 1 1 d . . . . .
O25 O 0.5578(14) 0.9798(4) 0.5711(4) 0.028(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.943(6) . ?
Zn1 O4 2.002(8) . ?
Zn1 Cl3 2.185(3) . ?
Zn1 Cl2 2.220(3) . ?
O4 H4A 0.8200 . ?
O4 H4B 0.8200 . ?
O5 H5A 0.8200 . ?
O5 H5B 0.8200 . ?
O6 H6A 0.8200 . ?
O6 H6B 0.8200 . ?
O1 C2 1.279(11) . ?
C2 C7 1.418(13) . ?
C2 C3 1.423(13) . ?
C3 C4 1.350(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(14) . ?
C5 N23 1.416(13) . ?
C6 C7 1.386(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(13) . ?
C8 C9 1.356(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(14) . ?
C9 H9 0.9500 . ?
C10 N20 1.312(12) . ?
C10 C11 1.531(13) . ?
C11 C12 1.511(16) . ?
C11 C14 1.524(14) . ?
C11 C13 1.527(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.351(14) . ?
C14 C19 1.367(13) . ?
C15 C16 1.386(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(14) . ?
C18 H18 0.9500 . ?
C19 N20 1.408(12) . ?
N20 C21 1.473(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N23 O25 1.230(11) . ?
N23 O24 1.240(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 100.7(3) . . ?
O1 Zn1 Cl3 116.8(3) . . ?
O4 Zn1 Cl3 104.1(2) . . ?
O1 Zn1 Cl2 103.5(2) . . ?
O4 Zn1 Cl2 105.7(2) . . ?
Cl3 Zn1 Cl2 123.30(13) . . ?
Zn1 O4 H4A 110.1 . . ?
Zn1 O4 H4B 108.5 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.5 . . ?
C2 O1 Zn1 132.7(6) . . ?
O1 C2 C7 120.3(9) . . ?
O1 C2 C3 121.7(9) . . ?
C7 C2 C3 118.0(9) . . ?
C4 C3 C2 122.0(9) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.7(9) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 121.9(9) . . ?
C6 C5 N23 119.6(9) . . ?
C4 C5 N23 118.6(9) . . ?
C5 C6 C7 120.1(10) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 119.3(9) . . ?
C6 C7 C8 117.3(9) . . ?
C2 C7 C8 123.4(8) . . ?
C9 C8 C7 126.6(9) . . ?
C9 C8 H8 116.7 . . ?
C7 C8 H8 116.7 . . ?
C8 C9 C10 124.9(10) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
N20 C10 C9 121.6(9) . . ?
N20 C10 C11 109.4(8) . . ?
C9 C10 C11 129.0(9) . . ?
C12 C11 C14 110.1(10) . . ?
C12 C11 C13 112.3(9) . . ?
C14 C11 C13 109.8(9) . . ?
C12 C11 C10 111.2(10) . . ?
C14 C11 C10 100.5(8) . . ?
C13 C11 C10 112.3(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.6(9) . . ?
C15 C14 C11 130.4(9) . . ?
C19 C14 C11 108.9(9) . . ?
C14 C15 C16 118.6(10) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.5(10) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 122.8(10) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 C18 C17 115.3(9) . . ?
C19 C18 H18 122.4 . . ?
C17 C18 H18 122.4 . . ?
C14 C19 C18 123.2(9) . . ?
C14 C19 N20 109.1(8) . . ?
C18 C19 N20 127.7(9) . . ?
C10 N20 C19 112.1(8) . . ?
C10 N20 C21 124.5(8) . . ?
C19 N20 C21 123.5(8) . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O25 N23 O24 120.4(9) . . ?
O25 N23 C5 119.8(9) . . ?
O24 N23 C5 119.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C2 C7 177.6(8) . . . . ?
Zn1 O1 C2 C3 -3.8(18) . . . . ?
O1 C2 C3 C4 179.2(12) . . . . ?
C7 C2 C3 C4 -2.2(18) . . . . ?
C2 C3 C4 C5 1.0(17) . . . . ?
C3 C4 C5 C6 0.1(17) . . . . ?
C3 C4 C5 N23 -179.5(11) . . . . ?
C4 C5 C6 C7 0.0(17) . . . . ?
N23 C5 C6 C7 179.7(11) . . . . ?
C5 C6 C7 C2 -1.2(17) . . . . ?
C5 C6 C7 C8 180.0(11) . . . . ?
O1 C2 C7 C6 -179.1(11) . . . . ?
C3 C2 C7 C6 2.2(17) . . . . ?
O1 C2 C7 C8 -0.4(18) . . . . ?
C3 C2 C7 C8 -179.1(11) . . . . ?
C6 C7 C8 C9 -178.2(12) . . . . ?
C2 C7 C8 C9 3.1(19) . . . . ?
C7 C8 C9 C10 179.1(12) . . . . ?
C8 C9 C10 N20 -178.7(12) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
N20 C10 C11 C12 -117.4(11) . . . . ?
C9 C10 C11 C12 62.9(16) . . . . ?
N20 C10 C11 C14 -0.9(13) . . . . ?
C9 C10 C11 C14 179.5(11) . . . . ?
N20 C10 C11 C13 115.8(10) . . . . ?
C9 C10 C11 C13 -63.9(16) . . . . ?
C12 C11 C14 C15 -61.7(17) . . . . ?
C13 C11 C14 C15 62.4(17) . . . . ?
C10 C11 C14 C15 -179.1(12) . . . . ?
C12 C11 C14 C19 118.3(10) . . . . ?
C13 C11 C14 C19 -117.5(10) . . . . ?
C10 C11 C14 C19 0.9(13) . . . . ?
C19 C14 C15 C16 0.1(18) . . . . ?
C11 C14 C15 C16 -179.9(11) . . . . ?
C14 C15 C16 C17 -0.2(18) . . . . ?
C15 C16 C17 C18 0.9(18) . . . . ?
C16 C17 C18 C19 -1.3(18) . . . . ?
C15 C14 C19 C18 -0.6(18) . . . . ?
C11 C14 C19 C18 179.4(11) . . . . ?
C15 C14 C19 N20 179.3(11) . . . . ?
C11 C14 C19 N20 -0.7(13) . . . . ?
C17 C18 C19 C14 1.2(18) . . . . ?
C17 C18 C19 N20 -178.7(11) . . . . ?
C9 C10 N20 C19 -179.8(11) . . . . ?
C11 C10 N20 C19 0.5(13) . . . . ?
C9 C10 N20 C21 -0.5(18) . . . . ?
C11 C10 N20 C21 179.8(11) . . . . ?
C14 C19 N20 C10 0.1(13) . . . . ?
C18 C19 N20 C10 -180.0(12) . . . . ?
C14 C19 N20 C21 -179.2(10) . . . . ?
C18 C19 N20 C21 0.7(18) . . . . ?
C6 C5 N23 O25 176.2(11) . . . . ?
C4 C5 N23 O25 -4.2(16) . . . . ?
C6 C5 N23 O24 -3.3(16) . . . . ?
C4 C5 N23 O24 176.4(10) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_vsSPNO2ZnBr2ACN
_database_code_depnum_ccdc_archive 'CCDC 1891798'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C21 H21 Br2 N3 O3 Zn), C2 H3 N'
_chemical_formula_sum            'C44 H45 Br4 N7 O6 Zn2'
_chemical_formula_weight         1218.25

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.4022(7)
_cell_length_b                   13.0338(6)
_cell_length_c                   26.6165(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.770(6)
_cell_angle_gamma                90
_cell_volume                     4923.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11721
_cell_measurement_theta_min      2.8660
_cell_measurement_theta_max      25.2290

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.272
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.39688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '90 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31408
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.870
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8893
_reflns_number_gt                7069
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;








_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)+(0.0471P)²+10.1679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8893
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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
O1A O 0.3242(2) 0.5848(2) 0.49064(11) 0.0275(7) Uani 1 1 d . . . . .
C2A C 0.3846(3) 0.5576(3) 0.46216(16) 0.0237(9) Uani 1 1 d . . . . .
C3A C 0.4394(3) 0.6319(3) 0.44045(16) 0.0278(10) Uani 1 1 d . . . . .
H3A H 0.4276 0.7027 0.4448 0.033 Uiso 1 1 calc R U . . .
C4A C 0.5083(3) 0.6038(3) 0.41367(16) 0.0269(10) Uani 1 1 d . . . . .
H4A H 0.5457 0.6545 0.4010 0.032 Uiso 1 1 calc R U . . .
C5A C 0.5233(3) 0.4998(3) 0.40507(15) 0.0221(9) Uani 1 1 d . . . . .
C6A C 0.4696(3) 0.4257(3) 0.42311(15) 0.0232(9) Uani 1 1 d . . . . .
H6A H 0.4801 0.3556 0.4160 0.028 Uiso 1 1 calc R U . . .
C7A C 0.3994(3) 0.4511(3) 0.45175(15) 0.0216(9) Uani 1 1 d . . . . .
C8A C 0.3497(3) 0.3666(3) 0.46994(17) 0.0266(10) Uani 1 1 d . . . . .
H8A H 0.3673 0.3004 0.4600 0.032 Uiso 1 1 calc R U . . .
C9A C 0.2816(3) 0.3685(3) 0.49916(16) 0.0247(10) Uani 1 1 d . . . . .
H9A H 0.2628 0.4331 0.5106 0.030 Uiso 1 1 calc R U . . .
C10A C 0.2360(3) 0.2779(3) 0.51377(16) 0.0238(9) Uani 1 1 d . . . . .
C11A C 0.2546(3) 0.1665(3) 0.50157(17) 0.0273(10) Uani 1 1 d . . . . .
C12A C 0.2356(5) 0.1438(4) 0.4438(2) 0.0470(14) Uani 1 1 d . . . . .
H12A H 0.1729 0.1693 0.4289 0.071 Uiso 1 1 calc R U . . .
H12B H 0.2384 0.0696 0.4383 0.071 Uiso 1 1 calc R U . . .
H12C H 0.2833 0.1780 0.4275 0.071 Uiso 1 1 calc R U . . .
C13A C 0.3547(4) 0.1344(4) 0.5272(2) 0.0418(13) Uani 1 1 d . . . . .
H13A H 0.3633 0.0609 0.5219 0.063 Uiso 1 1 calc R U . . .
H13B H 0.3630 0.1489 0.5638 0.063 Uiso 1 1 calc R U . . .
H13C H 0.4014 0.1732 0.5120 0.063 Uiso 1 1 calc R U . . .
C14A C 0.1820(3) 0.1124(4) 0.52736(17) 0.0293(10) Uani 1 1 d . . . . .
C15A C 0.1609(4) 0.0093(4) 0.53047(18) 0.0370(12) Uani 1 1 d . . . . .
H15A H 0.1943 -0.0410 0.5148 0.044 Uiso 1 1 calc R U . . .
C16A C 0.0893(4) -0.0193(4) 0.55706(19) 0.0387(12) Uani 1 1 d . . . . .
H16A H 0.0743 -0.0898 0.5598 0.046 Uiso 1 1 calc R U . . .
C17A C 0.0401(4) 0.0537(4) 0.5795(2) 0.0397(12) Uani 1 1 d . . . . .
H17A H -0.0091 0.0325 0.5968 0.048 Uiso 1 1 calc R U . . .
C18A C 0.0612(3) 0.1581(4) 0.57724(19) 0.0352(11) Uani 1 1 d . . . . .
H18A H 0.0284 0.2087 0.5931 0.042 Uiso 1 1 calc R U . . .
C19A C 0.1323(3) 0.1837(3) 0.55074(16) 0.0267(10) Uani 1 1 d . . . . .
N20A N 0.1684(3) 0.2831(3) 0.54193(14) 0.0272(8) Uani 1 1 d . . . . .
C21A C 0.1313(4) 0.3746(4) 0.5630(2) 0.0390(12) Uani 1 1 d . . . . .
H21A H 0.0681 0.3893 0.5443 0.059 Uiso 1 1 calc R U . . .
H21B H 0.1728 0.4329 0.5599 0.059 Uiso 1 1 calc R U . . .
H21C H 0.1280 0.3631 0.5991 0.059 Uiso 1 1 calc R U . . .
N22A N 0.5971(3) 0.4696(3) 0.37769(14) 0.0273(9) Uani 1 1 d . . . . .
O23A O 0.5967(2) 0.3816(2) 0.36001(12) 0.0322(8) Uani 1 1 d . . . . .
O24A O 0.6585(2) 0.5331(3) 0.37259(14) 0.0385(8) Uani 1 1 d . . . . .
O1B O 0.1786(2) 0.1799(3) 0.31519(13) 0.0391(8) Uani 1 1 d . . . . .
C2B C 0.2178(3) 0.2664(4) 0.30845(17) 0.0325(11) Uani 1 1 d . . . . .
C3B C 0.1672(4) 0.3594(4) 0.2969(2) 0.0448(14) Uani 1 1 d . . . . .
H3B H 0.1003 0.3582 0.2928 0.054 Uiso 1 1 calc R U . . .
C4B C 0.2113(4) 0.4501(4) 0.2914(2) 0.0438(13) Uani 1 1 d . . . . .
H4B H 0.1756 0.5111 0.2834 0.053 Uiso 1 1 calc R U . . .
C5B C 0.3099(3) 0.4524(3) 0.29754(17) 0.0291(10) Uani 1 1 d . . . . .
C6B C 0.3629(3) 0.3647(3) 0.30720(16) 0.0271(10) Uani 1 1 d . . . . .
H6B H 0.4295 0.3678 0.3098 0.033 Uiso 1 1 calc R U . . .
C7B C 0.3188(3) 0.2709(4) 0.31313(16) 0.0261(10) Uani 1 1 d . . . . .
C8B C 0.3694(3) 0.1752(3) 0.31981(16) 0.0261(10) Uani 1 1 d . . . . .
H8B H 0.3328 0.1150 0.3213 0.031 Uiso 1 1 calc R U . . .
C9B C 0.4639(3) 0.1623(3) 0.32416(17) 0.0274(10) Uani 1 1 d . . . . .
H9B H 0.5020 0.2221 0.3257 0.033 Uiso 1 1 calc R U . . .
C10B C 0.5099(3) 0.0656(3) 0.32655(16) 0.0248(10) Uani 1 1 d . . . . .
C11B C 0.4650(3) -0.0417(3) 0.32132(17) 0.0265(10) Uani 1 1 d . . . . .
C12B C 0.3924(3) -0.0560(4) 0.27179(18) 0.0332(11) Uani 1 1 d . . . . .
H12D H 0.4204 -0.0340 0.2425 0.050 Uiso 1 1 calc R U . . .
H12E H 0.3364 -0.0145 0.2737 0.050 Uiso 1 1 calc R U . . .
H12F H 0.3746 -0.1285 0.2679 0.050 Uiso 1 1 calc R U . . .
C13B C 0.4188(4) -0.0656(4) 0.36874(19) 0.0357(11) Uani 1 1 d . . . . .
H13D H 0.3625 -0.0229 0.3679 0.054 Uiso 1 1 calc R U . . .
H13E H 0.4638 -0.0507 0.3998 0.054 Uiso 1 1 calc R U . . .
H13F H 0.4010 -0.1382 0.3684 0.054 Uiso 1 1 calc R U . . .
C14B C 0.5506(3) -0.1079(3) 0.32088(17) 0.0283(10) Uani 1 1 d . . . . .
C15B C 0.5590(4) -0.2123(4) 0.31400(18) 0.0364(12) Uani 1 1 d . . . . .
H15B H 0.5051 -0.2555 0.3085 0.044 Uiso 1 1 calc R U . . .
C16B C 0.6492(4) -0.2521(4) 0.31531(18) 0.0404(13) Uani 1 1 d . . . . .
H16B H 0.6563 -0.3237 0.3102 0.049 Uiso 1 1 calc R U . . .
C17B C 0.7291(4) -0.1907(4) 0.32388(18) 0.0387(13) Uani 1 1 d . . . . .
H17B H 0.7895 -0.2206 0.3247 0.046 Uiso 1 1 calc R U . . .
C18B C 0.7213(3) -0.0856(4) 0.33125(17) 0.0320(11) Uani 1 1 d . . . . .
H18B H 0.7751 -0.0423 0.3376 0.038 Uiso 1 1 calc R U . . .
C19B C 0.6311(3) -0.0473(3) 0.32890(16) 0.0248(10) Uani 1 1 d . . . . .
N20B N 0.6024(3) 0.0566(3) 0.33231(13) 0.0243(8) Uani 1 1 d . . . . .
C21B C 0.6721(3) 0.1401(3) 0.34013(19) 0.0318(11) Uani 1 1 d . . . . .
H21D H 0.6878 0.1610 0.3072 0.048 Uiso 1 1 calc R U . . .
H21E H 0.7292 0.1163 0.3625 0.048 Uiso 1 1 calc R U . . .
H21F H 0.6457 0.1988 0.3560 0.048 Uiso 1 1 calc R U . . .
N22B N 0.3577(3) 0.5477(3) 0.29124(15) 0.0345(10) Uani 1 1 d . . . . .
O23B O 0.4432(2) 0.5472(3) 0.29121(13) 0.0362(8) Uani 1 1 d . . . . .
O24B O 0.3111(3) 0.6277(3) 0.28562(18) 0.0560(11) Uani 1 1 d . . . . .
Zn1C Zn 0.29181(4) 0.72649(4) 0.50584(2) 0.02890(14) Uani 1 1 d . . . . .
Br2C Br 0.19633(5) 0.80157(5) 0.43496(2) 0.05270(18) Uani 1 1 d . . . . .
Br3C Br 0.41917(4) 0.83342(3) 0.54214(2) 0.03237(13) Uani 1 1 d . . . . .
Zn1D Zn 0.06353(4) 0.11629(4) 0.28182(2) 0.02985(14) Uani 1 1 d . . . . .
Br2D Br 0.05277(4) 0.13429(5) 0.19229(2) 0.05020(17) Uani 1 1 d . . . . .
Br3D Br -0.07338(4) 0.14176(4) 0.31667(2) 0.04163(15) Uani 1 1 d . . . . .
N1X N 0.2170(3) 0.6851(3) 0.56251(16) 0.0368(10) Uani 1 1 d . . . . .
C2X C 0.1927(4) 0.6544(4) 0.5979(2) 0.0357(12) Uani 1 1 d . . . . .
C3X C 0.1635(4) 0.6159(4) 0.6442(2) 0.0451(14) Uani 1 1 d . . . . .
H3XA H 0.1212 0.6656 0.6562 0.068 Uiso 1 1 calc R U . . .
H3XB H 0.2191 0.6058 0.6706 0.068 Uiso 1 1 calc R U . . .
H3XC H 0.1306 0.5504 0.6370 0.068 Uiso 1 1 calc R U . . .
N1Y N 0.1062(3) -0.0329(4) 0.2968(2) 0.0491(12) Uani 1 1 d . . . . .
C2Y C 0.1342(4) -0.1140(4) 0.2997(2) 0.0371(12) Uani 1 1 d . . . . .
C3Y C 0.1705(4) -0.2177(4) 0.3022(2) 0.0428(13) Uani 1 1 d . . . . .
H3YA H 0.1837 -0.2379 0.2686 0.064 Uiso 1 1 calc R U . . .
H3YB H 0.1237 -0.2644 0.3124 0.064 Uiso 1 1 calc R U . . .
H3YC H 0.2287 -0.2210 0.3273 0.064 Uiso 1 1 calc R U . . .
N1Z N 0.0305(7) 0.3901(10) 0.4414(4) 0.159(5) Uani 1 1 d . . . . .
C2Z C 0.0751(6) 0.4488(8) 0.4268(3) 0.080(2) Uani 1 1 d . . . . .
C3Z C 0.1323(6) 0.5198(7) 0.4071(3) 0.092(3) Uani 1 1 d . . . . .
HZ1 H 0.1026 0.5395 0.3726 0.139 Uiso 1 1 calc R U . . .
HZ2 H 0.1940 0.4889 0.4060 0.139 Uiso 1 1 calc R U . . .
HZ3 H 0.1405 0.5808 0.4290 0.139 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.297(5) . ?
O1A Zn1C 1.963(3) . ?
C2A C3A 1.432(6) . ?
C2A C7A 1.438(6) . ?
C3A C4A 1.366(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.398(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.373(6) . ?
C5A N22A 1.441(6) . ?
C6A C7A 1.405(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.441(6) . ?
C8A C9A 1.352(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.436(6) . ?
C9A H9A 0.9500 . ?
C10A N20A 1.327(6) . ?
C10A C11A 1.522(6) . ?
C11A C14A 1.519(6) . ?
C11A C13A 1.544(7) . ?
C11A C12A 1.544(7) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.383(6) . ?
C14A C19A 1.384(7) . ?
C15A C16A 1.396(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.381(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.398(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.379(6) . ?
C18A H18A 0.9500 . ?
C19A N20A 1.430(6) . ?
N20A C21A 1.458(6) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A O24A 1.235(5) . ?
N22A O23A 1.239(5) . ?
O1B C2B 1.286(6) . ?
O1B Zn1D 1.930(3) . ?
C2B C3B 1.421(7) . ?
C2B C7B 1.440(6) . ?
C3B C4B 1.362(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.403(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.374(6) . ?
C5B N22B 1.443(6) . ?
C6B C7B 1.399(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.440(6) . ?
C8B C9B 1.358(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.419(6) . ?
C9B H9B 0.9500 . ?
C10B N20B 1.321(6) . ?
C10B C11B 1.537(6) . ?
C11B C14B 1.506(6) . ?
C11B C12B 1.548(6) . ?
C11B C13B 1.555(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.381(6) . ?
C14B C19B 1.388(6) . ?
C15B C16B 1.395(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(8) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.391(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.383(6) . ?
C18B H18B 0.9500 . ?
C19B N20B 1.423(5) . ?
N20B C21B 1.472(6) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N22B O23B 1.231(5) . ?
N22B O24B 1.235(5) . ?
Zn1C N1X 2.069(4) . ?
Zn1C Br2C 2.3509(8) . ?
Zn1C Br3C 2.3748(7) . ?
Zn1D N1Y 2.057(5) . ?
Zn1D Br3D 2.3408(7) . ?
Zn1D Br2D 2.3731(8) . ?
N1X C2X 1.133(6) . ?
C2X C3X 1.456(8) . ?
C3X H3XA 0.9800 . ?
C3X H3XB 0.9800 . ?
C3X H3XC 0.9800 . ?
N1Y C2Y 1.130(6) . ?
C2Y C3Y 1.447(7) . ?
C3Y H3YA 0.9800 . ?
C3Y H3YB 0.9800 . ?
C3Y H3YC 0.9800 . ?
N1Z C2Z 1.111(12) . ?
C2Z C3Z 1.398(12) . ?
C3Z HZ1 0.9800 . ?
C3Z HZ2 0.9800 . ?
C3Z HZ3 0.9800 . ?

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
C2A O1A Zn1C 125.8(3) . . ?
O1A C2A C3A 121.4(4) . . ?
O1A C2A C7A 120.9(4) . . ?
C3A C2A C7A 117.7(4) . . ?
C4A C3A C2A 121.9(4) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C3A C4A C5A 119.4(4) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 120.8(4) . . ?
C6A C5A N22A 119.5(4) . . ?
C4A C5A N22A 119.7(4) . . ?
C5A C6A C7A 121.6(4) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A C2A 118.4(4) . . ?
C6A C7A C8A 116.5(4) . . ?
C2A C7A C8A 125.0(4) . . ?
C9A C8A C7A 129.1(4) . . ?
C9A C8A H8A 115.5 . . ?
C7A C8A H8A 115.5 . . ?
C8A C9A C10A 123.4(4) . . ?
C8A C9A H9A 118.3 . . ?
C10A C9A H9A 118.3 . . ?
N20A C10A C9A 121.6(4) . . ?
N20A C10A C11A 110.0(4) . . ?
C9A C10A C11A 128.4(4) . . ?
C14A C11A C10A 100.8(4) . . ?
C14A C11A C13A 109.7(4) . . ?
C10A C11A C13A 110.5(4) . . ?
C14A C11A C12A 110.0(4) . . ?
C10A C11A C12A 112.8(4) . . ?
C13A C11A C12A 112.5(4) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 119.3(5) . . ?
C15A C14A C11A 130.8(5) . . ?
C19A C14A C11A 109.9(4) . . ?
C14A C15A C16A 118.6(5) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A H15A 120.7 . . ?
C17A C16A C15A 120.8(5) . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C16A C17A C18A 121.4(5) . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A H17A 119.3 . . ?
C19A C18A C17A 116.3(5) . . ?
C19A C18A H18A 121.9 . . ?
C17A C18A H18A 121.9 . . ?
C18A C19A C14A 123.6(4) . . ?
C18A C19A N20A 128.7(4) . . ?
C14A C19A N20A 107.7(4) . . ?
C10A N20A C19A 111.7(4) . . ?
C10A N20A C21A 127.6(4) . . ?
C19A N20A C21A 120.7(4) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O24A N22A O23A 122.4(4) . . ?
O24A N22A C5A 118.4(4) . . ?
O23A N22A C5A 119.2(4) . . ?
C2B O1B Zn1D 132.5(3) . . ?
O1B C2B C3B 123.8(5) . . ?
O1B C2B C7B 119.0(4) . . ?
C3B C2B C7B 117.2(5) . . ?
C4B C3B C2B 122.2(5) . . ?
C4B C3B H3B 118.9 . . ?
C2B C3B H3B 118.9 . . ?
C3B C4B C5B 119.2(5) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C6B C5B C4B 121.6(5) . . ?
C6B C5B N22B 118.5(4) . . ?
C4B C5B N22B 119.9(4) . . ?
C5B C6B C7B 120.0(4) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 119.8(4) . . ?
C6B C7B C8B 122.7(4) . . ?
C2B C7B C8B 117.3(4) . . ?
C9B C8B C7B 126.7(4) . . ?
C9B C8B H8B 116.6 . . ?
C7B C8B H8B 116.6 . . ?
C8B C9B C10B 124.6(4) . . ?
C8B C9B H9B 117.7 . . ?
C10B C9B H9B 117.7 . . ?
N20B C10B C9B 122.5(4) . . ?
N20B C10B C11B 109.2(4) . . ?
C9B C10B C11B 128.2(4) . . ?
C14B C11B C10B 100.9(4) . . ?
C14B C11B C12B 111.1(4) . . ?
C10B C11B C12B 113.5(4) . . ?
C14B C11B C13B 110.8(4) . . ?
C10B C11B C13B 109.8(4) . . ?
C12B C11B C13B 110.3(4) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15B C14B C19B 119.4(5) . . ?
C15B C14B C11B 130.9(5) . . ?
C19B C14B C11B 109.6(4) . . ?
C14B C15B C16B 117.8(5) . . ?
C14B C15B H15B 121.1 . . ?
C16B C15B H15B 121.1 . . ?
C17B C16B C15B 122.1(5) . . ?
C17B C16B H16B 118.9 . . ?
C15B C16B H16B 118.9 . . ?
C16B C17B C18B 120.5(5) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C19B C18B C17B 116.5(5) . . ?
C19B C18B H18B 121.7 . . ?
C17B C18B H18B 121.7 . . ?
C18B C19B C14B 123.7(4) . . ?
C18B C19B N20B 128.3(4) . . ?
C14B C19B N20B 107.9(4) . . ?
C10B N20B C19B 112.0(4) . . ?
C10B N20B C21B 126.9(4) . . ?
C19B N20B C21B 121.0(4) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O23B N22B O24B 121.8(4) . . ?
O23B N22B C5B 119.5(4) . . ?
O24B N22B C5B 118.7(4) . . ?
O1A Zn1C N1X 94.37(15) . . ?
O1A Zn1C Br2C 110.68(9) . . ?
N1X Zn1C Br2C 112.79(12) . . ?
O1A Zn1C Br3C 116.23(10) . . ?
N1X Zn1C Br3C 108.57(12) . . ?
Br2C Zn1C Br3C 112.86(3) . . ?
O1B Zn1D N1Y 96.46(17) . . ?
O1B Zn1D Br3D 118.17(11) . . ?
N1Y Zn1D Br3D 107.53(14) . . ?
O1B Zn1D Br2D 108.92(11) . . ?
N1Y Zn1D Br2D 104.71(14) . . ?
Br3D Zn1D Br2D 117.90(3) . . ?
C2X N1X Zn1C 166.3(4) . . ?
N1X C2X C3X 178.6(6) . . ?
C2X C3X H3XA 109.5 . . ?
C2X C3X H3XB 109.5 . . ?
H3XA C3X H3XB 109.5 . . ?
C2X C3X H3XC 109.5 . . ?
H3XA C3X H3XC 109.5 . . ?
H3XB C3X H3XC 109.5 . . ?
C2Y N1Y Zn1D 171.6(5) . . ?
N1Y C2Y C3Y 178.6(6) . . ?
C2Y C3Y H3YA 109.5 . . ?
C2Y C3Y H3YB 109.5 . . ?
H3YA C3Y H3YB 109.5 . . ?
C2Y C3Y H3YC 109.5 . . ?
H3YA C3Y H3YC 109.5 . . ?
H3YB C3Y H3YC 109.5 . . ?
N1Z C2Z C3Z 177.7(13) . . ?
C2Z C3Z HZ1 109.5 . . ?
C2Z C3Z HZ2 109.5 . . ?
HZ1 C3Z HZ2 109.5 . . ?
C2Z C3Z HZ3 109.5 . . ?
HZ1 C3Z HZ3 109.5 . . ?
HZ2 C3Z HZ3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1C O1A C2A C3A 3.6(6) . . . . ?
Zn1C O1A C2A C7A -177.1(3) . . . . ?
O1A C2A C3A C4A 174.9(4) . . . . ?
C7A C2A C3A C4A -4.5(6) . . . . ?
C2A C3A C4A C5A 2.9(7) . . . . ?
C3A C4A C5A C6A 0.1(7) . . . . ?
C3A C4A C5A N22A -178.8(4) . . . . ?
C4A C5A C6A C7A -1.5(6) . . . . ?
N22A C5A C6A C7A 177.4(4) . . . . ?
C5A C6A C7A C2A -0.2(6) . . . . ?
C5A C6A C7A C8A -178.1(4) . . . . ?
O1A C2A C7A C6A -176.4(4) . . . . ?
C3A C2A C7A C6A 3.0(6) . . . . ?
O1A C2A C7A C8A 1.4(6) . . . . ?
C3A C2A C7A C8A -179.2(4) . . . . ?
C6A C7A C8A C9A 178.0(4) . . . . ?
C2A C7A C8A C9A 0.2(7) . . . . ?
C7A C8A C9A C10A 178.5(4) . . . . ?
C8A C9A C10A N20A -179.1(4) . . . . ?
C8A C9A C10A C11A 1.6(7) . . . . ?
N20A C10A C11A C14A 1.5(5) . . . . ?
C9A C10A C11A C14A -179.1(4) . . . . ?
N20A C10A C11A C13A -114.5(4) . . . . ?
C9A C10A C11A C13A 65.0(6) . . . . ?
N20A C10A C11A C12A 118.7(4) . . . . ?
C9A C10A C11A C12A -61.9(6) . . . . ?
C10A C11A C14A C15A 179.5(5) . . . . ?
C13A C11A C14A C15A -64.0(7) . . . . ?
C12A C11A C14A C15A 60.2(7) . . . . ?
C10A C11A C14A C19A -0.8(5) . . . . ?
C13A C11A C14A C19A 115.7(5) . . . . ?
C12A C11A C14A C19A -120.1(5) . . . . ?
C19A C14A C15A C16A 0.3(7) . . . . ?
C11A C14A C15A C16A -179.9(5) . . . . ?
C14A C15A C16A C17A 0.5(8) . . . . ?
C15A C16A C17A C18A -1.2(8) . . . . ?
C16A C17A C18A C19A 1.1(7) . . . . ?
C17A C18A C19A C14A -0.3(7) . . . . ?
C17A C18A C19A N20A 179.7(4) . . . . ?
C15A C14A C19A C18A -0.4(7) . . . . ?
C11A C14A C19A C18A 179.8(4) . . . . ?
C15A C14A C19A N20A 179.6(4) . . . . ?
C11A C14A C19A N20A -0.2(5) . . . . ?
C9A C10A N20A C19A 178.8(4) . . . . ?
C11A C10A N20A C19A -1.8(5) . . . . ?
C9A C10A N20A C21A -1.4(7) . . . . ?
C11A C10A N20A C21A 178.0(4) . . . . ?
C18A C19A N20A C10A -178.7(5) . . . . ?
C14A C19A N20A C10A 1.2(5) . . . . ?
C18A C19A N20A C21A 1.5(7) . . . . ?
C14A C19A N20A C21A -178.6(4) . . . . ?
C6A C5A N22A O24A -162.7(4) . . . . ?
C4A C5A N22A O24A 16.2(6) . . . . ?
C6A C5A N22A O23A 17.5(6) . . . . ?
C4A C5A N22A O23A -163.5(4) . . . . ?
Zn1D O1B C2B C3B 38.8(7) . . . . ?
Zn1D O1B C2B C7B -141.7(4) . . . . ?
O1B C2B C3B C4B 178.2(5) . . . . ?
C7B C2B C3B C4B -1.4(8) . . . . ?
C2B C3B C4B C5B -0.3(9) . . . . ?
C3B C4B C5B C6B 2.4(8) . . . . ?
C3B C4B C5B N22B 179.3(5) . . . . ?
C4B C5B C6B C7B -2.6(7) . . . . ?
N22B C5B C6B C7B -179.5(4) . . . . ?
C5B C6B C7B C2B 0.8(6) . . . . ?
C5B C6B C7B C8B 175.6(4) . . . . ?
O1B C2B C7B C6B -178.4(4) . . . . ?
C3B C2B C7B C6B 1.2(7) . . . . ?
O1B C2B C7B C8B 6.5(6) . . . . ?
C3B C2B C7B C8B -173.9(4) . . . . ?
C6B C7B C8B C9B 3.9(7) . . . . ?
C2B C7B C8B C9B 178.9(4) . . . . ?
C7B C8B C9B C10B -174.6(4) . . . . ?
C8B C9B C10B N20B -177.9(4) . . . . ?
C8B C9B C10B C11B 4.4(7) . . . . ?
N20B C10B C11B C14B -4.6(4) . . . . ?
C9B C10B C11B C14B 173.3(4) . . . . ?
N20B C10B C11B C12B -123.6(4) . . . . ?
C9B C10B C11B C12B 54.3(6) . . . . ?
N20B C10B C11B C13B 112.4(4) . . . . ?
C9B C10B C11B C13B -69.7(6) . . . . ?
C10B C11B C14B C15B -175.5(5) . . . . ?
C12B C11B C14B C15B -54.9(6) . . . . ?
C13B C11B C14B C15B 68.1(6) . . . . ?
C10B C11B C14B C19B 4.3(5) . . . . ?
C12B C11B C14B C19B 125.0(4) . . . . ?
C13B C11B C14B C19B -112.0(4) . . . . ?
C19B C14B C15B C16B -0.2(7) . . . . ?
C11B C14B C15B C16B 179.6(4) . . . . ?
C14B C15B C16B C17B 0.9(7) . . . . ?
C15B C16B C17B C18B -0.4(7) . . . . ?
C16B C17B C18B C19B -0.8(7) . . . . ?
C17B C18B C19B C14B 1.5(7) . . . . ?
C17B C18B C19B N20B -176.4(4) . . . . ?
C15B C14B C19B C18B -1.0(7) . . . . ?
C11B C14B C19B C18B 179.1(4) . . . . ?
C15B C14B C19B N20B 177.2(4) . . . . ?
C11B C14B C19B N20B -2.6(5) . . . . ?
C9B C10B N20B C19B -174.6(4) . . . . ?
C11B C10B N20B C19B 3.4(5) . . . . ?
C9B C10B N20B C21B 3.9(7) . . . . ?
C11B C10B N20B C21B -178.0(4) . . . . ?
C18B C19B N20B C10B 177.6(4) . . . . ?
C14B C19B N20B C10B -0.6(5) . . . . ?
C18B C19B N20B C21B -1.1(7) . . . . ?
C14B C19B N20B C21B -179.2(4) . . . . ?
C6B C5B N22B O23B 4.8(6) . . . . ?
C4B C5B N22B O23B -172.1(4) . . . . ?
C6B C5B N22B O24B -175.7(4) . . . . ?
C4B C5B N22B O24B 7.3(7) . . . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.107


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_VSA7-spno2-znbr2
_database_code_depnum_ccdc_archive 'CCDC 1891797'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H36 Br2 N4 O6 Zn'
_chemical_formula_sum            'C38 H36 Br2 N4 O6 Zn'
_chemical_formula_weight         869.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1737(6)
_cell_length_b                   14.9690(14)
_cell_length_c                   15.421(2)
_cell_angle_alpha                116.717(11)
_cell_angle_beta                 98.405(8)
_cell_angle_gamma                89.487(7)
_cell_volume                     1867.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4186
_cell_measurement_theta_min      3.1600
_cell_measurement_theta_max      25.1990

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    2.848
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_T_min  0.81923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'100 images, ΔΦ 2.0° '
'100 images, ΔΦ 2.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26845
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6687
_reflns_number_gt                5087
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;





_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)+(0.0341P)²+1.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6687
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.43845(4) 0.91194(3) 0.26603(3) 0.04290(12) Uani 1 1 d . . . . .
Br2 Br 0.20304(5) 0.95469(3) 0.31177(3) 0.06538(14) Uani 1 1 d . . . . .
Br3 Br 0.56842(5) 1.02703(3) 0.23263(3) 0.06905(15) Uani 1 1 d . . . . .
O1A O 0.5478(3) 0.88485(19) 0.37141(19) 0.0511(6) Uani 1 1 d . . . . .
C2A C 0.6567(4) 0.8277(3) 0.3610(3) 0.0424(8) Uani 1 1 d . . . . .
C3A C 0.7755(4) 0.8345(3) 0.3144(3) 0.0478(9) Uani 1 1 d . . . . .
H3A H 0.7777 0.8840 0.2938 0.057 Uiso 1 1 calc R U . . .
C4A C 0.8866(4) 0.7708(3) 0.2989(3) 0.0490(9) Uani 1 1 d . . . . .
H4A H 0.9636 0.7774 0.2688 0.059 Uiso 1 1 calc R U . . .
C5A C 0.8842(4) 0.6959(3) 0.3284(3) 0.0445(9) Uani 1 1 d . . . . .
C6A C 0.7754(4) 0.6880(3) 0.3773(3) 0.0438(8) Uani 1 1 d . . . . .
H6A H 0.7775 0.6384 0.3980 0.053 Uiso 1 1 calc R U . . .
C7A C 0.6612(4) 0.7535(3) 0.3964(3) 0.0421(8) Uani 1 1 d . . . . .
C8A C 0.5505(4) 0.7384(3) 0.4468(3) 0.0488(9) Uani 1 1 d . . . . .
H8A H 0.5672 0.6878 0.4657 0.059 Uiso 1 1 calc R U . . .
C9A C 0.4268(4) 0.7863(3) 0.4704(3) 0.0457(9) Uani 1 1 d . . . . .
H9A H 0.4090 0.8407 0.4574 0.055 Uiso 1 1 calc R U . . .
C10A C 0.3221(4) 0.7580(3) 0.5142(3) 0.0415(8) Uani 1 1 d . . . . .
C11A C 0.3222(4) 0.6716(3) 0.5419(3) 0.0461(9) Uani 1 1 d . . . . .
C12A C 0.3280(5) 0.5686(3) 0.4537(3) 0.0609(11) Uani 1 1 d . . . . .
H12A H 0.3094 0.5168 0.4719 0.091 Uiso 1 1 calc R U . . .
H12B H 0.4240 0.5627 0.4345 0.091 Uiso 1 1 calc R U . . .
H12C H 0.2544 0.5620 0.3997 0.091 Uiso 1 1 calc R U . . .
C13A C 0.4502(5) 0.6889(3) 0.6258(3) 0.0644(11) Uani 1 1 d . . . . .
H13A H 0.4527 0.7565 0.6765 0.097 Uiso 1 1 calc R U . . .
H13B H 0.5419 0.6775 0.6006 0.097 Uiso 1 1 calc R U . . .
H13C H 0.4355 0.6433 0.6524 0.097 Uiso 1 1 calc R U . . .
C14A C 0.1763(4) 0.6813(3) 0.5778(3) 0.0485(9) Uani 1 1 d . . . . .
C15A C 0.1070(5) 0.6249(3) 0.6119(3) 0.0667(12) Uani 1 1 d . . . . .
H15A H 0.1513 0.5706 0.6161 0.080 Uiso 1 1 calc R U . . .
C16A C -0.0303(5) 0.6511(4) 0.6399(3) 0.0739(13) Uani 1 1 d . . . . .
H16A H -0.0788 0.6132 0.6622 0.089 Uiso 1 1 calc R U . . .
C17A C -0.0963(5) 0.7322(4) 0.6352(3) 0.0664(12) Uani 1 1 d . . . . .
H17A H -0.1881 0.7482 0.6550 0.080 Uiso 1 1 calc R U . . .
C18A C -0.0284(4) 0.7904(3) 0.6014(3) 0.0542(10) Uani 1 1 d . . . . .
H18A H -0.0721 0.8452 0.5977 0.065 Uiso 1 1 calc R U . . .
C19A C 0.1074(4) 0.7623(3) 0.5736(3) 0.0423(8) Uani 1 1 d . . . . .
N20A N 0.2008(3) 0.8067(2) 0.5350(2) 0.0402(7) Uani 1 1 d . . . . .
C21A C 0.1635(4) 0.8967(3) 0.5241(3) 0.0568(10) Uani 1 1 d . . . . .
H21A H 0.2469 0.9447 0.5525 0.085 Uiso 1 1 calc R U . . .
H21B H 0.0812 0.9252 0.5570 0.085 Uiso 1 1 calc R U . . .
H21C H 0.1380 0.8794 0.4555 0.085 Uiso 1 1 calc R U . . .
N22A N 0.9958(4) 0.6243(3) 0.3076(3) 0.0603(9) Uani 1 1 d . . . . .
O23A O 1.0970(4) 0.6342(3) 0.2695(4) 0.1150(15) Uani 1 1 d . . . . .
O24A O 0.9874(3) 0.5557(3) 0.3291(3) 0.0804(10) Uani 1 1 d . . . . .
O1B O 0.4535(3) 0.78354(18) 0.14710(19) 0.0492(6) Uani 1 1 d . . . . .
C2B C 0.4738(4) 0.6979(3) 0.1465(3) 0.0412(8) Uani 1 1 d . . . . .
C3B C 0.3804(4) 0.6593(3) 0.1893(3) 0.0484(9) Uani 1 1 d . . . . .
H3B H 0.3005 0.6951 0.2146 0.058 Uiso 1 1 calc R U . . .
C4B C 0.4034(4) 0.5720(3) 0.1946(3) 0.0475(9) Uani 1 1 d . . . . .
H4B H 0.3403 0.5487 0.2230 0.057 Uiso 1 1 calc R U . . .
C5B C 0.5235(4) 0.5176(3) 0.1568(3) 0.0449(9) Uani 1 1 d . . . . .
C6B C 0.6143(4) 0.5496(3) 0.1117(3) 0.0449(9) Uani 1 1 d . . . . .
H6B H 0.6919 0.5113 0.0857 0.054 Uiso 1 1 calc R U . . .
C7B C 0.5927(4) 0.6382(3) 0.1040(3) 0.0411(8) Uani 1 1 d . . . . .
C8B C 0.6937(4) 0.6669(3) 0.0557(3) 0.0455(9) Uani 1 1 d . . . . .
H8B H 0.7744 0.6282 0.0389 0.055 Uiso 1 1 calc R U . . .
C9B C 0.6837(4) 0.7434(3) 0.0324(3) 0.0474(9) Uani 1 1 d . . . . .
H9B H 0.6033 0.7826 0.0485 0.057 Uiso 1 1 calc R U . . .
C10B C 0.7860(4) 0.7695(3) -0.0150(3) 0.0432(8) Uani 1 1 d . . . . .
C11B C 0.9399(4) 0.7333(3) -0.0336(3) 0.0436(8) Uani 1 1 d . . . . .
C12B C 1.0413(4) 0.7479(4) 0.0604(3) 0.0660(12) Uani 1 1 d . . . . .
H12D H 1.1395 0.7317 0.0465 0.099 Uiso 1 1 calc R U . . .
H12E H 1.0053 0.7047 0.0846 0.099 Uiso 1 1 calc R U . . .
H12F H 1.0428 0.8164 0.1093 0.099 Uiso 1 1 calc R U . . .
C13B C 0.9282(5) 0.6227(3) -0.1129(3) 0.0624(11) Uani 1 1 d . . . . .
H13D H 0.8575 0.6147 -0.1688 0.094 Uiso 1 1 calc R U . . .
H13E H 0.8970 0.5804 -0.0863 0.094 Uiso 1 1 calc R U . . .
H13F H 1.0229 0.6044 -0.1329 0.094 Uiso 1 1 calc R U . . .
C14B C 0.9907(4) 0.7996(3) -0.0750(3) 0.0453(9) Uani 1 1 d . . . . .
C15B C 1.1240(4) 0.8083(3) -0.1030(3) 0.0592(11) Uani 1 1 d . . . . .
H15B H 1.2008 0.7691 -0.0981 0.071 Uiso 1 1 calc R U . . .
C16B C 1.1402(5) 0.8773(3) -0.1388(3) 0.0669(12) Uani 1 1 d . . . . .
H16B H 1.2297 0.8851 -0.1570 0.080 Uiso 1 1 calc R U . . .
C17B C 1.0258(5) 0.9343(3) -0.1477(3) 0.0630(11) Uani 1 1 d . . . . .
H17B H 1.0394 0.9794 -0.1725 0.076 Uiso 1 1 calc R U . . .
C18B C 0.8921(5) 0.9262(3) -0.1208(3) 0.0559(10) Uani 1 1 d . . . . .
H18B H 0.8144 0.9643 -0.1271 0.067 Uiso 1 1 calc R U . . .
C19B C 0.8789(4) 0.8583(3) -0.0838(3) 0.0451(9) Uani 1 1 d . . . . .
N20B N 0.7571(3) 0.8367(2) -0.0474(2) 0.0465(7) Uani 1 1 d . . . . .
C21B C 0.6166(5) 0.8846(4) -0.0479(3) 0.0685(12) Uani 1 1 d . . . . .
H21D H 0.5361 0.8344 -0.0740 0.103 Uiso 1 1 calc R U . . .
H21E H 0.6146 0.9186 -0.0879 0.103 Uiso 1 1 calc R U . . .
H21F H 0.6072 0.9320 0.0181 0.103 Uiso 1 1 calc R U . . .
N22B N 0.5505(4) 0.4257(3) 0.1641(3) 0.0651(9) Uani 1 1 d . . . . .
O23B O 0.4669(4) 0.3981(3) 0.2043(3) 0.0899(11) Uani 1 1 d . . . . .
O24B O 0.6517(4) 0.3769(3) 0.1274(3) 0.1051(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1A 1.980(2) . ?
Zn1 O1B 1.994(3) . ?
Zn1 Br2 2.3634(6) . ?
Zn1 Br3 2.3810(6) . ?
O1A C2A 1.290(4) . ?
C2A C3A 1.418(5) . ?
C2A C7A 1.439(5) . ?
C3A C4A 1.362(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.388(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.371(5) . ?
C5A N22A 1.438(4) . ?
C6A C7A 1.399(5) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.441(5) . ?
C8A C9A 1.345(5) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.417(5) . ?
C9A H9A 0.9300 . ?
C10A N20A 1.324(4) . ?
C10A C11A 1.534(5) . ?
C11A C14A 1.504(5) . ?
C11A C12A 1.537(5) . ?
C11A C13A 1.543(5) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C15A 1.378(5) . ?
C14A C19A 1.384(5) . ?
C15A C16A 1.388(6) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.377(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.391(6) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.378(5) . ?
C18A H18A 0.9300 . ?
C19A N20A 1.430(4) . ?
N20A C21A 1.463(4) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
N22A O23A 1.212(4) . ?
N22A O24A 1.218(4) . ?
O1B C2B 1.291(4) . ?
C2B C3B 1.421(5) . ?
C2B C7B 1.443(5) . ?
C3B C4B 1.358(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.401(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.372(5) . ?
C5B N22B 1.446(5) . ?
C6B C7B 1.393(5) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.448(5) . ?
C8B C9B 1.344(5) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.425(5) . ?
C9B H9B 0.9300 . ?
C10B N20B 1.319(4) . ?
C10B C11B 1.527(5) . ?
C11B C14B 1.508(5) . ?
C11B C12B 1.530(5) . ?
C11B C13B 1.547(5) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B C19B 1.376(5) . ?
C14B C15B 1.381(5) . ?
C15B C16B 1.389(6) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.377(6) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.374(6) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.384(5) . ?
C18B H18B 0.9300 . ?
C19B N20B 1.422(4) . ?
N20B C21B 1.470(5) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
N22B O24B 1.219(5) . ?
N22B O23B 1.233(4) . ?

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
O1A Zn1 O1B 101.32(10) . . ?
O1A Zn1 Br2 104.79(7) . . ?
O1B Zn1 Br2 118.37(7) . . ?
O1A Zn1 Br3 113.62(8) . . ?
O1B Zn1 Br3 101.11(7) . . ?
Br2 Zn1 Br3 116.90(2) . . ?
C2A O1A Zn1 124.9(2) . . ?
O1A C2A C3A 122.1(3) . . ?
O1A C2A C7A 120.6(3) . . ?
C3A C2A C7A 117.3(3) . . ?
C4A C3A C2A 122.1(3) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C3A C4A C5A 119.6(3) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 121.0(3) . . ?
C6A C5A N22A 118.6(3) . . ?
C4A C5A N22A 120.4(3) . . ?
C5A C6A C7A 121.0(3) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
C6A C7A C2A 118.9(3) . . ?
C6A C7A C8A 117.0(3) . . ?
C2A C7A C8A 124.1(3) . . ?
C9A C8A C7A 129.7(3) . . ?
C9A C8A H8A 115.1 . . ?
C7A C8A H8A 115.1 . . ?
C8A C9A C10A 123.3(3) . . ?
C8A C9A H9A 118.4 . . ?
C10A C9A H9A 118.4 . . ?
N20A C10A C9A 121.1(3) . . ?
N20A C10A C11A 109.5(3) . . ?
C9A C10A C11A 129.4(3) . . ?
C14A C11A C10A 101.0(3) . . ?
C14A C11A C12A 111.0(3) . . ?
C10A C11A C12A 112.8(3) . . ?
C14A C11A C13A 110.4(3) . . ?
C10A C11A C13A 110.7(3) . . ?
C12A C11A C13A 110.5(3) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C19A 119.1(4) . . ?
C15A C14A C11A 131.0(4) . . ?
C19A C14A C11A 110.0(3) . . ?
C14A C15A C16A 118.5(4) . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A H15A 120.8 . . ?
C17A C16A C15A 121.3(4) . . ?
C17A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C16A C17A C18A 121.2(4) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C19A C18A C17A 116.1(4) . . ?
C19A C18A H18A 122.0 . . ?
C17A C18A H18A 122.0 . . ?
C18A C19A C14A 123.8(3) . . ?
C18A C19A N20A 128.4(3) . . ?
C14A C19A N20A 107.8(3) . . ?
C10A N20A C19A 111.7(3) . . ?
C10A N20A C21A 126.1(3) . . ?
C19A N20A C21A 122.2(3) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O23A N22A O24A 121.5(4) . . ?
O23A N22A C5A 118.9(4) . . ?
O24A N22A C5A 119.6(3) . . ?
C2B O1B Zn1 125.3(2) . . ?
O1B C2B C3B 120.9(3) . . ?
O1B C2B C7B 121.7(3) . . ?
C3B C2B C7B 117.4(3) . . ?
C4B C3B C2B 122.4(3) . . ?
C4B C3B H3B 118.8 . . ?
C2B C3B H3B 118.8 . . ?
C3B C4B C5B 119.1(3) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C6B C5B C4B 120.9(3) . . ?
C6B C5B N22B 119.7(3) . . ?
C4B C5B N22B 119.4(3) . . ?
C5B C6B C7B 121.4(3) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C6B C7B C2B 118.7(3) . . ?
C6B C7B C8B 118.0(3) . . ?
C2B C7B C8B 123.3(3) . . ?
C9B C8B C7B 127.2(3) . . ?
C9B C8B H8B 116.4 . . ?
C7B C8B H8B 116.4 . . ?
C8B C9B C10B 125.5(3) . . ?
C8B C9B H9B 117.3 . . ?
C10B C9B H9B 117.3 . . ?
N20B C10B C9B 121.2(3) . . ?
N20B C10B C11B 109.2(3) . . ?
C9B C10B C11B 129.6(3) . . ?
C14B C11B C10B 100.9(3) . . ?
C14B C11B C12B 112.0(3) . . ?
C10B C11B C12B 112.6(3) . . ?
C14B C11B C13B 109.5(3) . . ?
C10B C11B C13B 110.1(3) . . ?
C12B C11B C13B 111.3(3) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C19B C14B C15B 119.4(3) . . ?
C19B C14B C11B 109.8(3) . . ?
C15B C14B C11B 130.8(3) . . ?
C14B C15B C16B 118.2(4) . . ?
C14B C15B H15B 120.9 . . ?
C16B C15B H15B 120.9 . . ?
C17B C16B C15B 121.0(4) . . ?
C17B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C18B C17B C16B 121.6(4) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C19B 116.5(4) . . ?
C17B C18B H18B 121.7 . . ?
C19B C18B H18B 121.7 . . ?
C14B C19B C18B 123.2(3) . . ?
C14B C19B N20B 107.8(3) . . ?
C18B C19B N20B 129.0(3) . . ?
C10B N20B C19B 112.1(3) . . ?
C10B N20B C21B 125.4(3) . . ?
C19B N20B C21B 122.5(3) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O24B N22B O23B 122.5(4) . . ?
O24B N22B C5B 118.8(4) . . ?
O23B N22B C5B 118.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1A C2A C3A 47.1(5) . . . . ?
Zn1 O1A C2A C7A -132.5(3) . . . . ?
O1A C2A C3A C4A -176.5(3) . . . . ?
C7A C2A C3A C4A 3.1(5) . . . . ?
C2A C3A C4A C5A 0.6(6) . . . . ?
C3A C4A C5A C6A -3.2(6) . . . . ?
C3A C4A C5A N22A 176.4(3) . . . . ?
C4A C5A C6A C7A 1.8(6) . . . . ?
N22A C5A C6A C7A -177.8(3) . . . . ?
C5A C6A C7A C2A 2.1(5) . . . . ?
C5A C6A C7A C8A 179.0(3) . . . . ?
O1A C2A C7A C6A 175.2(3) . . . . ?
C3A C2A C7A C6A -4.4(5) . . . . ?
O1A C2A C7A C8A -1.5(6) . . . . ?
C3A C2A C7A C8A 178.9(3) . . . . ?
C6A C7A C8A C9A -176.7(4) . . . . ?
C2A C7A C8A C9A 0.1(7) . . . . ?
C7A C8A C9A C10A 175.3(4) . . . . ?
C8A C9A C10A N20A -179.1(4) . . . . ?
C8A C9A C10A C11A -1.0(6) . . . . ?
N20A C10A C11A C14A 1.9(4) . . . . ?
C9A C10A C11A C14A -176.4(4) . . . . ?
N20A C10A C11A C12A 120.5(3) . . . . ?
C9A C10A C11A C12A -57.8(5) . . . . ?
N20A C10A C11A C13A -115.0(3) . . . . ?
C9A C10A C11A C13A 66.7(5) . . . . ?
C10A C11A C14A C15A 178.5(4) . . . . ?
C12A C11A C14A C15A 58.6(6) . . . . ?
C13A C11A C14A C15A -64.3(6) . . . . ?
C10A C11A C14A C19A -1.5(4) . . . . ?
C12A C11A C14A C19A -121.4(4) . . . . ?
C13A C11A C14A C19A 115.6(4) . . . . ?
C19A C14A C15A C16A 0.6(6) . . . . ?
C11A C14A C15A C16A -179.4(4) . . . . ?
C14A C15A C16A C17A -0.8(7) . . . . ?
C15A C16A C17A C18A 0.6(7) . . . . ?
C16A C17A C18A C19A -0.2(6) . . . . ?
C17A C18A C19A C14A 0.0(6) . . . . ?
C17A C18A C19A N20A 179.0(4) . . . . ?
C15A C14A C19A C18A -0.2(6) . . . . ?
C11A C14A C19A C18A 179.8(3) . . . . ?
C15A C14A C19A N20A -179.4(3) . . . . ?
C11A C14A C19A N20A 0.6(4) . . . . ?
C9A C10A N20A C19A 176.8(3) . . . . ?
C11A C10A N20A C19A -1.7(4) . . . . ?
C9A C10A N20A C21A -4.9(6) . . . . ?
C11A C10A N20A C21A 176.7(3) . . . . ?
C18A C19A N20A C10A -178.4(4) . . . . ?
C14A C19A N20A C10A 0.7(4) . . . . ?
C18A C19A N20A C21A 3.1(6) . . . . ?
C14A C19A N20A C21A -177.8(3) . . . . ?
C6A C5A N22A O23A -175.8(4) . . . . ?
C4A C5A N22A O23A 4.6(6) . . . . ?
C6A C5A N22A O24A 3.7(6) . . . . ?
C4A C5A N22A O24A -175.9(4) . . . . ?
Zn1 O1B C2B C3B 52.9(4) . . . . ?
Zn1 O1B C2B C7B -126.1(3) . . . . ?
O1B C2B C3B C4B -176.4(3) . . . . ?
C7B C2B C3B C4B 2.7(5) . . . . ?
C2B C3B C4B C5B 0.1(6) . . . . ?
C3B C4B C5B C6B -2.3(6) . . . . ?
C3B C4B C5B N22B 178.7(3) . . . . ?
C4B C5B C6B C7B 1.6(6) . . . . ?
N22B C5B C6B C7B -179.4(3) . . . . ?
C5B C6B C7B C2B 1.2(5) . . . . ?
C5B C6B C7B C8B 179.8(3) . . . . ?
O1B C2B C7B C6B 175.8(3) . . . . ?
C3B C2B C7B C6B -3.3(5) . . . . ?
O1B C2B C7B C8B -2.7(5) . . . . ?
C3B C2B C7B C8B 178.3(3) . . . . ?
C6B C7B C8B C9B 173.0(4) . . . . ?
C2B C7B C8B C9B -8.6(6) . . . . ?
C7B C8B C9B C10B 179.7(3) . . . . ?
C8B C9B C10B N20B 170.4(4) . . . . ?
C8B C9B C10B C11B -12.3(6) . . . . ?
N20B C10B C11B C14B 4.0(4) . . . . ?
C9B C10B C11B C14B -173.5(4) . . . . ?
N20B C10B C11B C12B 123.5(3) . . . . ?
C9B C10B C11B C12B -54.0(5) . . . . ?
N20B C10B C11B C13B -111.6(3) . . . . ?
C9B C10B C11B C13B 70.9(5) . . . . ?
C10B C11B C14B C19B -3.4(4) . . . . ?
C12B C11B C14B C19B -123.4(4) . . . . ?
C13B C11B C14B C19B 112.7(4) . . . . ?
C10B C11B C14B C15B 176.7(4) . . . . ?
C12B C11B C14B C15B 56.7(5) . . . . ?
C13B C11B C14B C15B -67.2(5) . . . . ?
C19B C14B C15B C16B 0.4(6) . . . . ?
C11B C14B C15B C16B -179.7(4) . . . . ?
C14B C15B C16B C17B -1.1(7) . . . . ?
C15B C16B C17B C18B 0.7(7) . . . . ?
C16B C17B C18B C19B 0.4(6) . . . . ?
C15B C14B C19B C18B 0.7(6) . . . . ?
C11B C14B C19B C18B -179.3(3) . . . . ?
C15B C14B C19B N20B -178.3(3) . . . . ?
C11B C14B C19B N20B 1.8(4) . . . . ?
C17B C18B C19B C14B -1.1(6) . . . . ?
C17B C18B C19B N20B 177.6(4) . . . . ?
C9B C10B N20B C19B 174.5(3) . . . . ?
C11B C10B N20B C19B -3.3(4) . . . . ?
C9B C10B N20B C21B -6.0(6) . . . . ?
C11B C10B N20B C21B 176.3(4) . . . . ?
C14B C19B N20B C10B 1.0(4) . . . . ?
C18B C19B N20B C10B -177.9(4) . . . . ?
C14B C19B N20B C21B -178.6(3) . . . . ?
C18B C19B N20B C21B 2.6(6) . . . . ?
C6B C5B N22B O24B -2.0(6) . . . . ?
C4B C5B N22B O24B 177.0(4) . . . . ?
C6B C5B N22B O23B -179.5(4) . . . . ?
C4B C5B N22B O23B -0.5(6) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_SPNO2_CoCl2h_Acet
_database_code_depnum_ccdc_archive 'CCDC 1891801'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' 2(C19 H19 N2 O3), Cl4 Co, H2 O'
_chemical_formula_sum            'C38 H40 Cl4 Co N4 O7'
_chemical_formula_weight         865.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6156(11)
_cell_length_b                   13.0124(6)
_cell_length_c                   14.0058(14)
_cell_angle_alpha                77.862(6)
_cell_angle_beta                 76.661(8)
_cell_angle_gamma                87.030(6)
_cell_volume                     2013.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4831
_cell_measurement_theta_min      3.0450
_cell_measurement_theta_max      25.1330

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_T_min  0.87507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'96 images, ΔΦ 2.0° '
'50 images, ΔΦ 2.0° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20948
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.899
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7276
_reflns_number_gt                5084
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;





_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)+(0.0533P)²+1.3760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7276
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
O1A O 0.6509(3) -0.0756(2) 0.5847(2) 0.0693(8) Uani 1 1 d . . . . .
H1A H 0.6369 -0.1382 0.5918 0.104 Uiso 1 1 calc R U . . .
C2A C 0.5488(4) -0.0233(3) 0.6114(3) 0.0542(10) Uani 1 1 d . . . . .
C3A C 0.4412(4) -0.0750(3) 0.6476(3) 0.0610(11) Uani 1 1 d . . . . .
H3A H 0.4380 -0.1475 0.6541 0.073 Uiso 1 1 calc R U . . .
C4A C 0.3397(4) -0.0195(3) 0.6739(3) 0.0634(11) Uani 1 1 d . . . . .
H4A H 0.2672 -0.0537 0.6972 0.076 Uiso 1 1 calc R U . . .
C5A C 0.3460(4) 0.0876(3) 0.6654(3) 0.0576(10) Uani 1 1 d . . . . .
C6A C 0.4516(4) 0.1405(3) 0.6295(3) 0.0538(10) Uani 1 1 d . . . . .
H6A H 0.4534 0.2128 0.6249 0.065 Uiso 1 1 calc R U . . .
C7A C 0.5562(3) 0.0862(3) 0.5998(3) 0.0495(9) Uani 1 1 d . . . . .
C8A C 0.6683(3) 0.1392(3) 0.5561(3) 0.0526(9) Uani 1 1 d . . . . .
H8A H 0.7360 0.0974 0.5491 0.063 Uiso 1 1 calc R U . . .
C9A C 0.6830(4) 0.2433(3) 0.5247(3) 0.0572(10) Uani 1 1 d . . . . .
H9A H 0.6149 0.2844 0.5331 0.069 Uiso 1 1 calc R U . . .
C10A C 0.7915(3) 0.2980(3) 0.4799(3) 0.0486(9) Uani 1 1 d . . . . .
C11A C 0.9163(3) 0.2529(3) 0.4525(3) 0.0522(9) Uani 1 1 d . . . . .
C12A C 0.9236(4) 0.1850(3) 0.3731(3) 0.0695(12) Uani 1 1 d . . . . .
H21A H 0.8901 0.2231 0.3194 0.104 Uiso 1 1 calc R U . . .
H22A H 0.8804 0.1210 0.4033 0.104 Uiso 1 1 calc R U . . .
H23A H 1.0049 0.1687 0.3472 0.104 Uiso 1 1 calc R U . . .
C13A C 0.9575(4) 0.1899(3) 0.5451(3) 0.0745(13) Uani 1 1 d . . . . .
H31A H 1.0403 0.1740 0.5265 0.112 Uiso 1 1 calc R U . . .
H32A H 0.9135 0.1257 0.5701 0.112 Uiso 1 1 calc R U . . .
H33A H 0.9445 0.2309 0.5962 0.112 Uiso 1 1 calc R U . . .
C14A C 0.9878(3) 0.3523(3) 0.4080(3) 0.0531(9) Uani 1 1 d . . . . .
C15A C 1.1071(4) 0.3682(4) 0.3697(3) 0.0674(11) Uani 1 1 d . . . . .
H15A H 1.1589 0.3114 0.3666 0.081 Uiso 1 1 calc R U . . .
C16A C 1.1484(4) 0.4699(4) 0.3361(3) 0.0727(12) Uani 1 1 d . . . . .
H16A H 1.2292 0.4816 0.3120 0.087 Uiso 1 1 calc R U . . .
C17A C 1.0728(4) 0.5536(3) 0.3375(3) 0.0687(12) Uani 1 1 d . . . . .
H17A H 1.1032 0.6211 0.3127 0.082 Uiso 1 1 calc R U . . .
C18A C 0.9520(4) 0.5409(3) 0.3747(3) 0.0599(11) Uani 1 1 d . . . . .
H18 H 0.9002 0.5978 0.3763 0.072 Uiso 1 1 calc R U . . .
C19A C 0.9133(3) 0.4381(3) 0.4093(3) 0.0487(9) Uani 1 1 d . . . . .
N20A N 0.7956(3) 0.4012(2) 0.4522(2) 0.0498(8) Uani 1 1 d . . . . .
C21A C 0.6945(4) 0.4736(3) 0.4596(4) 0.0677(12) Uani 1 1 d . . . . .
H11A H 0.6715 0.4908 0.3965 0.102 Uiso 1 1 calc R U . . .
H12A H 0.7164 0.5366 0.4763 0.102 Uiso 1 1 calc R U . . .
H13A H 0.6295 0.4408 0.5108 0.102 Uiso 1 1 calc R U . . .
N22A N 0.2373(4) 0.1477(4) 0.6928(3) 0.0821(12) Uani 1 1 d . . . . .
O23A O 0.1438(4) 0.0993(4) 0.7191(4) 0.1270(16) Uani 1 1 d . . . . .
O24A O 0.2448(3) 0.2412(3) 0.6883(3) 0.1038(12) Uani 1 1 d . . . . .
O1B O 0.6628(3) -0.1264(2) 0.0859(3) 0.0748(9) Uani 1 1 d . . . . .
H1B H 0.6545 -0.1862 0.0786 0.112 Uiso 1 1 calc R U . . .
C2B C 0.5563(4) -0.0843(3) 0.1162(3) 0.0591(10) Uani 1 1 d . . . . .
C3B C 0.4537(4) -0.1451(3) 0.1561(3) 0.0644(11) Uani 1 1 d . . . . .
H3B H 0.4585 -0.2178 0.1630 0.077 Uiso 1 1 calc R U . . .
C4B C 0.3463(4) -0.0985(3) 0.1848(3) 0.0653(11) Uani 1 1 d . . . . .
H4B H 0.2781 -0.1387 0.2115 0.078 Uiso 1 1 calc R U . . .
C5B C 0.3417(4) 0.0092(3) 0.1733(3) 0.0599(10) Uani 1 1 d . . . . .
C6B C 0.4401(4) 0.0711(3) 0.1375(3) 0.0600(10) Uani 1 1 d . . . . .
H6B H 0.4334 0.1435 0.1322 0.072 Uiso 1 1 calc R U . . .
C7B C 0.5508(4) 0.0256(3) 0.1088(3) 0.0534(10) Uani 1 1 d . . . . .
C8B C 0.6593(4) 0.0863(3) 0.0708(3) 0.0575(10) Uani 1 1 d . . . . .
H8B H 0.7298 0.0486 0.0608 0.069 Uiso 1 1 calc R U . . .
C9B C 0.6676(4) 0.1915(3) 0.0487(3) 0.0590(10) Uani 1 1 d . . . . .
H9B H 0.5980 0.2297 0.0622 0.071 Uiso 1 1 calc R U . . .
C10B C 0.7752(4) 0.2494(3) 0.0059(3) 0.0516(9) Uani 1 1 d . . . . .
C11B C 0.9024(4) 0.2103(3) -0.0107(3) 0.0597(10) Uani 1 1 d . . . . .
C12B C 0.9340(4) 0.1597(3) 0.0902(3) 0.0777(13) Uani 1 1 d . . . . .
H21B H 0.9096 0.2056 0.1367 0.117 Uiso 1 1 calc R U . . .
H22B H 1.0180 0.1486 0.0798 0.117 Uiso 1 1 calc R U . . .
H23B H 0.8942 0.0935 0.1167 0.117 Uiso 1 1 calc R U . . .
C13B C 0.9295(4) 0.1347(4) -0.0850(4) 0.0831(14) Uani 1 1 d . . . . .
H31B H 1.0122 0.1172 -0.0972 0.125 Uiso 1 1 calc R U . . .
H32B H 0.9095 0.1684 -0.1469 0.125 Uiso 1 1 calc R U . . .
H33B H 0.8837 0.0718 -0.0569 0.125 Uiso 1 1 calc R U . . .
C14B C 0.9692(4) 0.3116(3) -0.0584(3) 0.0587(10) Uani 1 1 d . . . . .
C15B C 1.0886(4) 0.3314(4) -0.0936(4) 0.0776(13) Uani 1 1 d . . . . .
H15B H 1.1442 0.2774 -0.0898 0.093 Uiso 1 1 calc R U . . .
C16B C 1.1228(5) 0.4347(4) -0.1349(4) 0.0825(14) Uani 1 1 d . . . . .
H16B H 1.2028 0.4498 -0.1603 0.099 Uiso 1 1 calc R U . . .
C17B C 1.0420(5) 0.5152(4) -0.1394(3) 0.0781(14) Uani 1 1 d . . . . .
H17B H 1.0687 0.5836 -0.1667 0.094 Uiso 1 1 calc R U . . .
C18B C 0.9232(5) 0.4976(3) -0.1048(3) 0.0693(12) Uani 1 1 d . . . . .
H19B H 0.8681 0.5520 -0.1078 0.083 Uiso 1 1 calc R U . . .
C20B C 0.8898(4) 0.3938(3) -0.0648(3) 0.0573(10) Uani 1 1 d . . . . .
N21B N 0.7740(3) 0.3524(2) -0.0252(2) 0.0585(8) Uani 1 1 d . . . . .
C22B C 0.6699(4) 0.4212(3) -0.0226(4) 0.0842(15) Uani 1 1 d . . . . .
H11B H 0.5995 0.3797 0.0054 0.126 Uiso 1 1 calc R U . . .
H12B H 0.6683 0.4575 -0.0894 0.126 Uiso 1 1 calc R U . . .
H13B H 0.6735 0.4714 0.0180 0.126 Uiso 1 1 calc R U . . .
N23B N 0.2259(4) 0.0595(4) 0.2019(3) 0.0840(12) Uani 1 1 d . . . . .
O24B O 0.1418(3) 0.0039(3) 0.2492(3) 0.1179(14) Uani 1 1 d . . . . .
O25B O 0.2169(3) 0.1539(3) 0.1740(4) 0.1358(18) Uani 1 1 d . . . . .
Co1C Co 0.49621(5) 0.39060(4) 0.27271(4) 0.05437(18) Uani 1 1 d . . . . .
Cl2C Cl 0.39961(11) 0.34357(9) 0.16466(9) 0.0746(3) Uani 1 1 d . . . . .
Cl3C Cl 0.68677(10) 0.33629(8) 0.24362(9) 0.0704(3) Uani 1 1 d . . . . .
Cl4C Cl 0.48274(13) 0.56734(8) 0.26195(10) 0.0899(4) Uani 1 1 d . . . . .
Cl5C Cl 0.39980(10) 0.30679(7) 0.42812(7) 0.0618(3) Uani 1 1 d . . . . .
O1C O 0.6366(4) 0.6855(3) 0.0514(3) 0.0963(11) Uani 1 1 d G . . . .
H11X H 0.5992 0.6413 0.0971 0.144 Uiso 1 1 d G U . . .
H12X H 0.6261 0.6701 0.0002 0.144 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.352(5) . ?
O1A H1A 0.8200 . ?
C2A C3A 1.387(5) . ?
C2A C7A 1.405(5) . ?
C3A C4A 1.368(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.378(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.374(5) . ?
C5A N22A 1.468(5) . ?
C6A C7A 1.397(5) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.446(5) . ?
C8A C9A 1.341(5) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.424(5) . ?
C9A H9A 0.9300 . ?
C10A N20A 1.317(4) . ?
C10A C11A 1.530(5) . ?
C11A C14A 1.510(5) . ?
C11A C13A 1.543(5) . ?
C11A C12A 1.545(5) . ?
C12A H21A 0.9600 . ?
C12A H22A 0.9600 . ?
C12A H23A 0.9600 . ?
C13A H31A 0.9600 . ?
C13A H32A 0.9600 . ?
C13A H33A 0.9600 . ?
C14A C15A 1.375(5) . ?
C14A C19A 1.377(5) . ?
C15A C16A 1.380(6) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.364(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.385(6) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.384(5) . ?
C18A H18 0.9300 . ?
C19A N20A 1.425(5) . ?
N20A C21A 1.466(5) . ?
C21A H11A 0.9600 . ?
C21A H12A 0.9600 . ?
C21A H13A 0.9600 . ?
N22A O24A 1.212(5) . ?
N22A O23A 1.225(5) . ?
O1B C2B 1.340(5) . ?
O1B H1B 0.8200 . ?
C2B C3B 1.401(6) . ?
C2B C7B 1.410(5) . ?
C3B C4B 1.371(6) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.376(6) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.367(6) . ?
C5B N23B 1.472(6) . ?
C6B C7B 1.395(5) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.455(5) . ?
C8B C9B 1.341(5) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.433(5) . ?
C9B H9B 0.9300 . ?
C10B N21B 1.319(4) . ?
C10B C11B 1.520(5) . ?
C11B C14B 1.511(5) . ?
C11B C12B 1.545(6) . ?
C11B C13B 1.547(6) . ?
C12B H21B 0.9600 . ?
C12B H22B 0.9600 . ?
C12B H23B 0.9600 . ?
C13B H31B 0.9600 . ?
C13B H32B 0.9600 . ?
C13B H33B 0.9600 . ?
C14B C20B 1.378(5) . ?
C14B C15B 1.379(6) . ?
C15B C16B 1.386(6) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.371(7) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.367(6) . ?
C17B H17B 0.9300 . ?
C18B C20B 1.388(5) . ?
C18B H19B 0.9300 . ?
C20B N21B 1.418(5) . ?
N21B C22B 1.465(5) . ?
C22B H11B 0.9600 . ?
C22B H12B 0.9600 . ?
C22B H13B 0.9600 . ?
N23B O25B 1.215(5) . ?
N23B O24B 1.222(5) . ?
Co1C Cl3C 2.2600(12) . ?
Co1C Cl4C 2.2724(12) . ?
Co1C Cl2C 2.2732(13) . ?
Co1C Cl5C 2.2770(11) . ?
O1C H11X 0.8200 . ?
O1C H12X 0.8200 . ?

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
C2A O1A H1A 109.5 . . ?
O1A C2A C3A 121.7(4) . . ?
O1A C2A C7A 117.0(4) . . ?
C3A C2A C7A 121.3(4) . . ?
C4A C3A C2A 120.0(4) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.3(4) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 121.7(4) . . ?
C6A C5A N22A 118.8(4) . . ?
C4A C5A N22A 119.5(4) . . ?
C5A C6A C7A 120.3(4) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A H6A 119.8 . . ?
C6A C7A C2A 117.4(4) . . ?
C6A C7A C8A 122.4(3) . . ?
C2A C7A C8A 120.3(4) . . ?
C9A C8A C7A 125.6(4) . . ?
C9A C8A H8A 117.2 . . ?
C7A C8A H8A 117.2 . . ?
C8A C9A C10A 127.1(4) . . ?
C8A C9A H9A 116.5 . . ?
C10A C9A H9A 116.5 . . ?
N20A C10A C9A 121.9(3) . . ?
N20A C10A C11A 109.3(3) . . ?
C9A C10A C11A 128.8(3) . . ?
C14A C11A C10A 101.2(3) . . ?
C14A C11A C13A 111.0(3) . . ?
C10A C11A C13A 112.4(3) . . ?
C14A C11A C12A 110.7(3) . . ?
C10A C11A C12A 110.5(3) . . ?
C13A C11A C12A 110.9(3) . . ?
C11A C12A H21A 109.5 . . ?
C11A C12A H22A 109.5 . . ?
H21A C12A H22A 109.5 . . ?
C11A C12A H23A 109.5 . . ?
H21A C12A H23A 109.5 . . ?
H22A C12A H23A 109.5 . . ?
C11A C13A H31A 109.5 . . ?
C11A C13A H32A 109.5 . . ?
H31A C13A H32A 109.5 . . ?
C11A C13A H33A 109.5 . . ?
H31A C13A H33A 109.5 . . ?
H32A C13A H33A 109.5 . . ?
C15A C14A C19A 119.0(4) . . ?
C15A C14A C11A 131.6(4) . . ?
C19A C14A C11A 109.4(3) . . ?
C14A C15A C16A 118.7(4) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
C17A C16A C15A 121.1(4) . . ?
C17A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C16A C17A C18A 121.9(4) . . ?
C16A C17A H17A 119.1 . . ?
C18A C17A H17A 119.1 . . ?
C19A C18A C17A 115.7(4) . . ?
C19A C18A H18 122.2 . . ?
C17A C18A H18 122.2 . . ?
C14A C19A C18A 123.5(4) . . ?
C14A C19A N20A 108.2(3) . . ?
C18A C19A N20A 128.3(3) . . ?
C10A N20A C19A 111.9(3) . . ?
C10A N20A C21A 126.6(3) . . ?
C19A N20A C21A 121.5(3) . . ?
N20A C21A H11A 109.5 . . ?
N20A C21A H12A 109.5 . . ?
H11A C21A H12A 109.5 . . ?
N20A C21A H13A 109.5 . . ?
H11A C21A H13A 109.5 . . ?
H12A C21A H13A 109.5 . . ?
O24A N22A O23A 124.0(5) . . ?
O24A N22A C5A 118.7(4) . . ?
O23A N22A C5A 117.3(5) . . ?
C2B O1B H1B 109.5 . . ?
O1B C2B C3B 122.6(4) . . ?
O1B C2B C7B 117.2(4) . . ?
C3B C2B C7B 120.2(4) . . ?
C4B C3B C2B 120.6(4) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C3B C4B C5B 118.4(4) . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
C6B C5B C4B 122.7(4) . . ?
C6B C5B N23B 118.8(4) . . ?
C4B C5B N23B 118.5(4) . . ?
C5B C6B C7B 120.0(4) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 118.0(4) . . ?
C6B C7B C8B 123.0(4) . . ?
C2B C7B C8B 119.0(4) . . ?
C9B C8B C7B 126.3(4) . . ?
C9B C8B H8B 116.9 . . ?
C7B C8B H8B 116.9 . . ?
C8B C9B C10B 125.1(4) . . ?
C8B C9B H9B 117.4 . . ?
C10B C9B H9B 117.4 . . ?
N21B C10B C9B 121.2(4) . . ?
N21B C10B C11B 109.4(3) . . ?
C9B C10B C11B 129.4(3) . . ?
C14B C11B C10B 101.3(3) . . ?
C14B C11B C12B 111.3(4) . . ?
C10B C11B C12B 110.8(3) . . ?
C14B C11B C13B 109.0(4) . . ?
C10B C11B C13B 112.8(4) . . ?
C12B C11B C13B 111.4(4) . . ?
C11B C12B H21B 109.5 . . ?
C11B C12B H22B 109.5 . . ?
H21B C12B H22B 109.5 . . ?
C11B C12B H23B 109.5 . . ?
H21B C12B H23B 109.5 . . ?
H22B C12B H23B 109.5 . . ?
C11B C13B H31B 109.5 . . ?
C11B C13B H32B 109.5 . . ?
H31B C13B H32B 109.5 . . ?
C11B C13B H33B 109.5 . . ?
H31B C13B H33B 109.5 . . ?
H32B C13B H33B 109.5 . . ?
C20B C14B C15B 119.5(4) . . ?
C20B C14B C11B 109.2(4) . . ?
C15B C14B C11B 131.3(4) . . ?
C14B C15B C16B 117.5(5) . . ?
C14B C15B H15B 121.2 . . ?
C16B C15B H15B 121.2 . . ?
C17B C16B C15B 121.8(5) . . ?
C17B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
C18B C17B C16B 121.7(4) . . ?
C18B C17B H17B 119.1 . . ?
C16B C17B H17B 119.1 . . ?
C17B C18B C20B 116.0(4) . . ?
C17B C18B H19B 122.0 . . ?
C20B C18B H19B 122.0 . . ?
C14B C20B C18B 123.4(4) . . ?
C14B C20B N21B 108.2(3) . . ?
C18B C20B N21B 128.3(4) . . ?
C10B N21B C20B 111.9(3) . . ?
C10B N21B C22B 127.1(4) . . ?
C20B N21B C22B 121.0(3) . . ?
N21B C22B H11B 109.5 . . ?
N21B C22B H12B 109.5 . . ?
H11B C22B H12B 109.5 . . ?
N21B C22B H13B 109.5 . . ?
H11B C22B H13B 109.5 . . ?
H12B C22B H13B 109.5 . . ?
O25B N23B O24B 122.7(5) . . ?
O25B N23B C5B 118.8(4) . . ?
O24B N23B C5B 118.5(4) . . ?
Cl3C Co1C Cl4C 111.44(5) . . ?
Cl3C Co1C Cl2C 111.15(5) . . ?
Cl4C Co1C Cl2C 109.82(5) . . ?
Cl3C Co1C Cl5C 109.20(5) . . ?
Cl4C Co1C Cl5C 109.62(5) . . ?
Cl2C Co1C Cl5C 105.42(5) . . ?
H11X O1C H12X 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C2A C3A C4A -180.0(4) . . . . ?
C7A C2A C3A C4A -0.7(6) . . . . ?
C2A C3A C4A C5A -1.0(6) . . . . ?
C3A C4A C5A C6A 1.2(6) . . . . ?
C3A C4A C5A N22A 179.6(4) . . . . ?
C4A C5A C6A C7A 0.4(6) . . . . ?
N22A C5A C6A C7A -178.0(3) . . . . ?
C5A C6A C7A C2A -2.0(5) . . . . ?
C5A C6A C7A C8A 176.3(3) . . . . ?
O1A C2A C7A C6A -178.5(3) . . . . ?
C3A C2A C7A C6A 2.2(5) . . . . ?
O1A C2A C7A C8A 3.1(5) . . . . ?
C3A C2A C7A C8A -176.2(4) . . . . ?
C6A C7A C8A C9A -11.0(6) . . . . ?
C2A C7A C8A C9A 167.3(4) . . . . ?
C7A C8A C9A C10A -178.9(4) . . . . ?
C8A C9A C10A N20A -179.7(4) . . . . ?
C8A C9A C10A C11A 2.7(7) . . . . ?
N20A C10A C11A C14A 1.7(4) . . . . ?
C9A C10A C11A C14A 179.6(4) . . . . ?
N20A C10A C11A C13A 120.1(4) . . . . ?
C9A C10A C11A C13A -62.0(5) . . . . ?
N20A C10A C11A C12A -115.5(4) . . . . ?
C9A C10A C11A C12A 62.4(5) . . . . ?
C10A C11A C14A C15A 178.9(4) . . . . ?
C13A C11A C14A C15A 59.5(6) . . . . ?
C12A C11A C14A C15A -64.0(6) . . . . ?
C10A C11A C14A C19A -0.9(4) . . . . ?
C13A C11A C14A C19A -120.3(4) . . . . ?
C12A C11A C14A C19A 116.2(4) . . . . ?
C19A C14A C15A C16A 1.5(6) . . . . ?
C11A C14A C15A C16A -178.2(4) . . . . ?
C14A C15A C16A C17A -2.0(7) . . . . ?
C15A C16A C17A C18A 1.6(7) . . . . ?
C16A C17A C18A C19A -0.5(6) . . . . ?
C15A C14A C19A C18A -0.6(6) . . . . ?
C11A C14A C19A C18A 179.2(4) . . . . ?
C15A C14A C19A N20A -179.9(3) . . . . ?
C11A C14A C19A N20A -0.1(4) . . . . ?
C17A C18A C19A C14A 0.1(6) . . . . ?
C17A C18A C19A N20A 179.3(4) . . . . ?
C9A C10A N20A C19A 180.0(3) . . . . ?
C11A C10A N20A C19A -2.0(4) . . . . ?
C9A C10A N20A C21A -1.8(6) . . . . ?
C11A C10A N20A C21A 176.3(3) . . . . ?
C14A C19A N20A C10A 1.4(4) . . . . ?
C18A C19A N20A C10A -178.0(4) . . . . ?
C14A C19A N20A C21A -177.0(3) . . . . ?
C18A C19A N20A C21A 3.7(6) . . . . ?
C6A C5A N22A O24A -4.1(6) . . . . ?
C4A C5A N22A O24A 177.4(4) . . . . ?
C6A C5A N22A O23A 176.0(4) . . . . ?
C4A C5A N22A O23A -2.5(6) . . . . ?
O1B C2B C3B C4B -179.1(4) . . . . ?
C7B C2B C3B C4B 2.3(6) . . . . ?
C2B C3B C4B C5B 0.3(6) . . . . ?
C3B C4B C5B C6B -2.2(6) . . . . ?
C3B C4B C5B N23B 178.5(4) . . . . ?
C4B C5B C6B C7B 1.5(6) . . . . ?
N23B C5B C6B C7B -179.3(4) . . . . ?
C5B C6B C7B C2B 1.2(6) . . . . ?
C5B C6B C7B C8B -179.5(4) . . . . ?
O1B C2B C7B C6B 178.3(4) . . . . ?
C3B C2B C7B C6B -3.1(6) . . . . ?
O1B C2B C7B C8B -1.0(5) . . . . ?
C3B C2B C7B C8B 177.7(4) . . . . ?
C6B C7B C8B C9B -7.2(6) . . . . ?
C2B C7B C8B C9B 172.1(4) . . . . ?
C7B C8B C9B C10B -176.2(4) . . . . ?
C8B C9B C10B N21B 171.4(4) . . . . ?
C8B C9B C10B C11B -9.4(7) . . . . ?
N21B C10B C11B C14B -1.0(4) . . . . ?
C9B C10B C11B C14B 179.7(4) . . . . ?
N21B C10B C11B C12B 117.1(4) . . . . ?
C9B C10B C11B C12B -62.2(5) . . . . ?
N21B C10B C11B C13B -117.3(4) . . . . ?
C9B C10B C11B C13B 63.4(6) . . . . ?
C10B C11B C14B C20B 1.0(4) . . . . ?
C12B C11B C14B C20B -116.7(4) . . . . ?
C13B C11B C14B C20B 120.1(4) . . . . ?
C10B C11B C14B C15B -178.8(4) . . . . ?
C12B C11B C14B C15B 63.5(6) . . . . ?
C13B C11B C14B C15B -59.7(6) . . . . ?
C20B C14B C15B C16B -0.4(7) . . . . ?
C11B C14B C15B C16B 179.4(4) . . . . ?
C14B C15B C16B C17B 1.1(7) . . . . ?
C15B C16B C17B C18B -1.0(8) . . . . ?
C16B C17B C18B C20B 0.2(7) . . . . ?
C15B C14B C20B C18B -0.5(6) . . . . ?
C11B C14B C20B C18B 179.7(4) . . . . ?
C15B C14B C20B N21B 179.1(4) . . . . ?
C11B C14B C20B N21B -0.7(4) . . . . ?
C17B C18B C20B C14B 0.6(6) . . . . ?
C17B C18B C20B N21B -178.9(4) . . . . ?
C9B C10B N21B C20B 180.0(3) . . . . ?
C11B C10B N21B C20B 0.6(4) . . . . ?
C9B C10B N21B C22B -0.5(6) . . . . ?
C11B C10B N21B C22B -179.9(4) . . . . ?
C14B C20B N21B C10B 0.1(4) . . . . ?
C18B C20B N21B C10B 179.6(4) . . . . ?
C14B C20B N21B C22B -179.5(4) . . . . ?
C18B C20B N21B C22B 0.0(6) . . . . ?
C6B C5B N23B O25B 15.2(7) . . . . ?
C4B C5B N23B O25B -165.5(5) . . . . ?
C6B C5B N23B O24B -167.8(4) . . . . ?
C4B C5B N23B O24B 11.5(7) . . . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.054


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_iplspno2cocl2acred
_database_code_depnum_ccdc_archive 'CCDC 1891800'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Cl3 Co N2 O3, C19 H19 N2 O3'
_chemical_formula_sum            'C38 H37 Cl3 Co N4 O6'
_chemical_formula_weight         810.99

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.9195(9)
_cell_length_b                   12.6137(7)
_cell_length_c                   25.1143(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.136(6)
_cell_angle_gamma                90
_cell_volume                     3746.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2991
_cell_measurement_theta_min      2.9280
_cell_measurement_theta_max      23.1780

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.95086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '150 images, ΔΦ 1.2° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15269
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         21.490
_diffrn_reflns_theta_full        21.490
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4279
_reflns_number_gt                2788
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;







_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)+(0.0285P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4279
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
O1A O 0.5187(4) 0.8087(3) 0.42190(17) 0.0601(13) Uani 1 1 d . . . . .
H1A H 0.4686 0.8026 0.4413 0.090 Uiso 1 1 calc R U . . .
C2A C 0.5514(5) 0.7126(5) 0.4075(2) 0.0466(17) Uani 1 1 d . . . . .
C3A C 0.5072(6) 0.6194(6) 0.4240(3) 0.062(2) Uani 1 1 d . . . . .
H3A H 0.4540 0.6210 0.4481 0.074 Uiso 1 1 calc R U . . .
C4A C 0.5405(6) 0.5247(6) 0.4054(3) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.5111 0.4616 0.4170 0.074 Uiso 1 1 calc R U . . .
C5A C 0.6184(6) 0.5235(5) 0.3692(3) 0.0493(18) Uani 1 1 d . . . . .
C6A C 0.6680(5) 0.6151(5) 0.3543(2) 0.0481(17) Uani 1 1 d . . . . .
H6A H 0.7226 0.6122 0.3308 0.058 Uiso 1 1 calc R U . . .
C7A C 0.6372(5) 0.7114(5) 0.3739(2) 0.0409(16) Uani 1 1 d . . . . .
C8A C 0.6871(6) 0.8106(5) 0.3607(2) 0.0480(17) Uani 1 1 d . . . . .
H8A H 0.6494 0.8718 0.3690 0.058 Uiso 1 1 calc R U . . .
C9A C 0.7814(5) 0.8242(5) 0.3378(2) 0.0449(17) Uani 1 1 d . . . . .
H9A H 0.8210 0.7635 0.3305 0.054 Uiso 1 1 calc R U . . .
C10A C 0.8269(5) 0.9229(5) 0.3237(2) 0.0375(16) Uani 1 1 d . . . . .
C11A C 0.7788(5) 1.0325(4) 0.3299(2) 0.0412(16) Uani 1 1 d . . . . .
C12A C 0.7838(6) 1.0615(5) 0.3900(2) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.7716 1.1363 0.3934 0.099 Uiso 1 1 calc R U . . .
H12B H 0.8566 1.0430 0.4083 0.099 Uiso 1 1 calc R U . . .
H12C H 0.7262 1.0233 0.4054 0.099 Uiso 1 1 calc R U . . .
C13A C 0.6602(5) 1.0459(5) 0.3002(3) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.6596 1.0243 0.2635 0.097 Uiso 1 1 calc R U . . .
H13B H 0.6381 1.1190 0.3014 0.097 Uiso 1 1 calc R U . . .
H13C H 0.6081 1.0030 0.3170 0.097 Uiso 1 1 calc R U . . .
C14A C 0.8625(5) 1.0983(5) 0.3039(2) 0.0414(16) Uani 1 1 d . . . . .
C15A C 0.8667(6) 1.2054(5) 0.2926(3) 0.0547(19) Uani 1 1 d . . . . .
H15A H 0.8112 1.2511 0.3021 0.066 Uiso 1 1 calc R U . . .
C16A C 0.9543(7) 1.2435(6) 0.2670(3) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.9574 1.3153 0.2590 0.072 Uiso 1 1 calc R U . . .
C17A C 1.0366(6) 1.1773(6) 0.2533(3) 0.060(2) Uani 1 1 d . . . . .
H17A H 1.0956 1.2051 0.2367 0.072 Uiso 1 1 calc R U . . .
C18A C 1.0339(6) 1.0705(5) 0.2634(2) 0.0477(17) Uani 1 1 d . . . . .
H18A H 1.0891 1.0250 0.2535 0.057 Uiso 1 1 calc R U . . .
C19A C 0.9464(5) 1.0340(5) 0.2887(2) 0.0377(16) Uani 1 1 d . . . . .
N20A N 0.9209(4) 0.9282(3) 0.30178(18) 0.0372(13) Uani 1 1 d . . . . .
C21A C 0.9949(5) 0.8403(5) 0.2903(3) 0.0557(19) Uani 1 1 d . . . . .
H21A H 0.9738 0.8161 0.2541 0.084 Uiso 1 1 calc R U . . .
H21B H 0.9872 0.7832 0.3148 0.084 Uiso 1 1 calc R U . . .
H21C H 1.0720 0.8641 0.2943 0.084 Uiso 1 1 calc R U . . .
N22A N 0.6454(6) 0.4239(5) 0.3452(2) 0.0660(18) Uani 1 1 d . . . . .
O23A O 0.7152(5) 0.4240(4) 0.3132(2) 0.0720(15) Uani 1 1 d . . . . .
O24A O 0.5949(5) 0.3439(4) 0.3552(2) 0.104(2) Uani 1 1 d . . . . .
O1B O 0.1875(3) 0.5911(3) 0.45931(15) 0.0442(11) Uani 1 1 d . . . . .
C2B C 0.1549(5) 0.5647(4) 0.5040(2) 0.0344(15) Uani 1 1 d . . . . .
C3B C 0.1233(5) 0.6410(4) 0.5411(2) 0.0426(16) Uani 1 1 d . . . . .
H3B H 0.1316 0.7125 0.5334 0.051 Uiso 1 1 calc R U . . .
C4B C 0.0824(5) 0.6147(4) 0.5863(2) 0.0376(16) Uani 1 1 d . . . . .
H4B H 0.0610 0.6674 0.6089 0.045 Uiso 1 1 calc R U . . .
C5B C 0.0718(5) 0.5082(4) 0.5998(2) 0.0319(14) Uani 1 1 d . . . . .
C6B C 0.1038(5) 0.4311(4) 0.5670(2) 0.0341(15) Uani 1 1 d . . . . .
H6B H 0.0976 0.3604 0.5768 0.041 Uiso 1 1 calc R U . . .
C7B C 0.1456(5) 0.4552(4) 0.5190(2) 0.0323(15) Uani 1 1 d . . . . .
C8B C 0.1741(5) 0.3694(4) 0.4866(2) 0.0362(15) Uani 1 1 d . . . . .
H8B H 0.1642 0.3020 0.5003 0.043 Uiso 1 1 calc R U . . .
C9B C 0.2136(5) 0.3725(4) 0.4385(2) 0.0381(15) Uani 1 1 d . . . . .
H9B H 0.2257 0.4386 0.4238 0.046 Uiso 1 1 calc R U . . .
C10B C 0.2380(5) 0.2805(4) 0.4088(2) 0.0343(15) Uani 1 1 d . . . . .
C11B C 0.2314(5) 0.1652(4) 0.4233(2) 0.0339(15) Uani 1 1 d . . . . .
C12B C 0.1096(6) 0.1317(5) 0.4264(2) 0.059(2) Uani 1 1 d . . . . .
H12D H 0.0637 0.1500 0.3936 0.089 Uiso 1 1 calc R U . . .
H12E H 0.0816 0.1676 0.4558 0.089 Uiso 1 1 calc R U . . .
H12F H 0.1066 0.0565 0.4319 0.089 Uiso 1 1 calc R U . . .
C13B C 0.3081(6) 0.1376(5) 0.4746(2) 0.067(2) Uani 1 1 d . . . . .
H13D H 0.3124 0.0620 0.4785 0.100 Uiso 1 1 calc R U . . .
H13E H 0.2779 0.1679 0.5048 0.100 Uiso 1 1 calc R U . . .
H13F H 0.3824 0.1656 0.4726 0.100 Uiso 1 1 calc R U . . .
C14B C 0.2746(5) 0.1129(5) 0.3760(2) 0.0371(15) Uani 1 1 d . . . . .
C15B C 0.2939(6) 0.0083(5) 0.3648(3) 0.0554(19) Uani 1 1 d . . . . .
H15B H 0.2802 -0.0449 0.3889 0.066 Uiso 1 1 calc R U . . .
C16B C 0.3342(6) -0.0162(5) 0.3170(3) 0.0549(19) Uani 1 1 d . . . . .
H16B H 0.3480 -0.0867 0.3092 0.066 Uiso 1 1 calc R U . . .
C17B C 0.3545(5) 0.0608(5) 0.2805(3) 0.0518(18) Uani 1 1 d . . . . .
H17B H 0.3814 0.0420 0.2486 0.062 Uiso 1 1 calc R U . . .
C18B C 0.3350(5) 0.1657(5) 0.2914(2) 0.0414(16) Uani 1 1 d . . . . .
H18B H 0.3468 0.2189 0.2671 0.050 Uiso 1 1 calc R U . . .
C19B C 0.2973(5) 0.1885(4) 0.3395(2) 0.0357(15) Uani 1 1 d . . . . .
N20B N 0.2731(4) 0.2894(3) 0.36062(17) 0.0326(12) Uani 1 1 d . . . . .
C21B C 0.2871(5) 0.3858(4) 0.3306(2) 0.0484(17) Uani 1 1 d . . . . .
H21D H 0.3660 0.4032 0.3331 0.073 Uiso 1 1 calc R U . . .
H21E H 0.2472 0.4428 0.3453 0.073 Uiso 1 1 calc R U . . .
H21F H 0.2574 0.3753 0.2937 0.073 Uiso 1 1 calc R U . . .
N22B N 0.0278(4) 0.4803(4) 0.64873(19) 0.0421(13) Uani 1 1 d . . . . .
O24B O 0.0443(4) 0.3908(4) 0.66686(16) 0.0628(14) Uani 1 1 d . . . . .
O23B O -0.0226(4) 0.5483(3) 0.67154(16) 0.0571(13) Uani 1 1 d . . . . .
Co1C Co 0.19596(7) 0.73534(6) 0.43171(3) 0.0426(3) Uani 1 1 d . . . . .
Cl2C Cl 0.03503(15) 0.82989(12) 0.43107(7) 0.0575(5) Uani 1 1 d . . . . .
Cl3C Cl 0.33127(15) 0.81732(14) 0.49007(7) 0.0651(5) Uani 1 1 d . . . . .
Cl4C Cl 0.25032(15) 0.70687(13) 0.35008(6) 0.0601(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.336(7) . ?
O1A H1A 0.8200 . ?
C2A C3A 1.373(8) . ?
C2A C7A 1.406(8) . ?
C3A C4A 1.359(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.378(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.372(8) . ?
C5A N22A 1.447(8) . ?
C6A C7A 1.378(8) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.441(8) . ?
C8A C9A 1.335(8) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.421(8) . ?
C9A H9A 0.9300 . ?
C10A N20A 1.310(7) . ?
C10A C11A 1.512(8) . ?
C11A C14A 1.507(8) . ?
C11A C13A 1.524(8) . ?
C11A C12A 1.547(7) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C19A 1.378(8) . ?
C14A C15A 1.382(8) . ?
C15A C16A 1.379(8) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.364(8) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.372(8) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.366(8) . ?
C18A H18A 0.9300 . ?
C19A N20A 1.416(7) . ?
N20A C21A 1.468(6) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
N22A O24A 1.217(7) . ?
N22A O23A 1.227(7) . ?
O1B C2B 1.277(6) . ?
O1B Co1C 1.954(4) . ?
C2B C3B 1.422(7) . ?
C2B C7B 1.440(7) . ?
C3B C4B 1.331(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.395(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.361(7) . ?
C5B N22B 1.438(7) . ?
C6B C7B 1.392(7) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.421(7) . ?
C8B C9B 1.350(7) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.429(7) . ?
C9B H9B 0.9300 . ?
C10B N20B 1.332(6) . ?
C10B C11B 1.504(7) . ?
C11B C14B 1.503(7) . ?
C11B C12B 1.523(8) . ?
C11B C13B 1.524(7) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B C19B 1.373(7) . ?
C14B C15B 1.375(7) . ?
C15B C16B 1.383(8) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.376(8) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.377(7) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.371(7) . ?
C18B H18B 0.9300 . ?
C19B N20B 1.423(6) . ?
N20B C21B 1.451(6) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
N22B O24B 1.225(5) . ?
N22B O23B 1.229(5) . ?
Co1C Cl4C 2.2541(17) . ?
Co1C Cl2C 2.2570(18) . ?
Co1C Cl3C 2.2873(19) . ?

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
C2A O1A H1A 109.5 . . ?
O1A C2A C3A 124.1(6) . . ?
O1A C2A C7A 115.5(6) . . ?
C3A C2A C7A 120.4(6) . . ?
C4A C3A C2A 120.7(7) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.0(7) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C6A C5A C4A 121.4(6) . . ?
C6A C5A N22A 119.4(7) . . ?
C4A C5A N22A 119.2(7) . . ?
C5A C6A C7A 120.1(6) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C2A 118.1(6) . . ?
C6A C7A C8A 123.2(6) . . ?
C2A C7A C8A 118.7(6) . . ?
C9A C8A C7A 127.1(6) . . ?
C9A C8A H8A 116.4 . . ?
C7A C8A H8A 116.4 . . ?
C8A C9A C10A 126.0(6) . . ?
C8A C9A H9A 117.0 . . ?
C10A C9A H9A 117.0 . . ?
N20A C10A C9A 121.6(5) . . ?
N20A C10A C11A 110.6(5) . . ?
C9A C10A C11A 127.9(6) . . ?
C14A C11A C10A 100.3(5) . . ?
C14A C11A C13A 110.6(5) . . ?
C10A C11A C13A 113.1(5) . . ?
C14A C11A C12A 110.2(5) . . ?
C10A C11A C12A 110.3(5) . . ?
C13A C11A C12A 111.8(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C19A C14A C15A 118.2(6) . . ?
C19A C14A C11A 109.7(5) . . ?
C15A C14A C11A 132.0(6) . . ?
C16A C15A C14A 119.0(6) . . ?
C16A C15A H15A 120.5 . . ?
C14A C15A H15A 120.5 . . ?
C17A C16A C15A 121.0(7) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C16A C17A C18A 121.3(7) . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A H17A 119.3 . . ?
C19A C18A C17A 117.0(6) . . ?
C19A C18A H18A 121.5 . . ?
C17A C18A H18A 121.5 . . ?
C18A C19A C14A 123.5(6) . . ?
C18A C19A N20A 128.6(6) . . ?
C14A C19A N20A 107.8(5) . . ?
C10A N20A C19A 111.4(5) . . ?
C10A N20A C21A 127.6(5) . . ?
C19A N20A C21A 121.0(5) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O24A N22A O23A 121.9(7) . . ?
O24A N22A C5A 119.5(7) . . ?
O23A N22A C5A 118.4(7) . . ?
C2B O1B Co1C 126.1(3) . . ?
O1B C2B C3B 122.3(5) . . ?
O1B C2B C7B 121.4(5) . . ?
C3B C2B C7B 116.3(5) . . ?
C4B C3B C2B 123.0(5) . . ?
C4B C3B H3B 118.5 . . ?
C2B C3B H3B 118.5 . . ?
C3B C4B C5B 120.0(5) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0(5) . . ?
C6B C5B N22B 120.2(5) . . ?
C4B C5B N22B 119.8(5) . . ?
C5B C6B C7B 121.7(5) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C6B C7B C8B 117.8(5) . . ?
C6B C7B C2B 118.9(5) . . ?
C8B C7B C2B 123.3(5) . . ?
C9B C8B C7B 128.7(5) . . ?
C9B C8B H8B 115.6 . . ?
C7B C8B H8B 115.6 . . ?
C8B C9B C10B 124.1(5) . . ?
C8B C9B H9B 118.0 . . ?
C10B C9B H9B 118.0 . . ?
N20B C10B C9B 120.9(5) . . ?
N20B C10B C11B 109.5(4) . . ?
C9B C10B C11B 129.6(5) . . ?
C14B C11B C10B 101.5(4) . . ?
C14B C11B C12B 110.0(5) . . ?
C10B C11B C12B 111.1(5) . . ?
C14B C11B C13B 109.8(5) . . ?
C10B C11B C13B 112.4(5) . . ?
C12B C11B C13B 111.6(5) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C19B C14B C15B 118.5(5) . . ?
C19B C14B C11B 109.8(5) . . ?
C15B C14B C11B 131.7(5) . . ?
C14B C15B C16B 118.5(6) . . ?
C14B C15B H15B 120.7 . . ?
C16B C15B H15B 120.7 . . ?
C17B C16B C15B 121.9(6) . . ?
C17B C16B H16B 119.0 . . ?
C15B C16B H16B 119.0 . . ?
C16B C17B C18B 119.9(6) . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B H17B 120.1 . . ?
C19B C18B C17B 117.3(6) . . ?
C19B C18B H18B 121.4 . . ?
C17B C18B H18B 121.4 . . ?
C18B C19B C14B 123.8(5) . . ?
C18B C19B N20B 128.3(5) . . ?
C14B C19B N20B 107.8(5) . . ?
C10B N20B C19B 111.3(4) . . ?
C10B N20B C21B 127.7(5) . . ?
C19B N20B C21B 121.0(5) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O24B N22B O23B 122.4(5) . . ?
O24B N22B C5B 119.0(5) . . ?
O23B N22B C5B 118.6(5) . . ?
O1B Co1C Cl4C 101.99(12) . . ?
O1B Co1C Cl2C 114.40(13) . . ?
Cl4C Co1C Cl2C 114.70(7) . . ?
O1B Co1C Cl3C 104.89(13) . . ?
Cl4C Co1C Cl3C 113.28(7) . . ?
Cl2C Co1C Cl3C 107.26(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C2A C3A C4A 176.5(6) . . . . ?
C7A C2A C3A C4A -4.1(10) . . . . ?
C2A C3A C4A C5A -0.8(11) . . . . ?
C3A C4A C5A C6A 4.2(11) . . . . ?
C3A C4A C5A N22A -173.8(6) . . . . ?
C4A C5A C6A C7A -2.5(10) . . . . ?
N22A C5A C6A C7A 175.4(5) . . . . ?
C5A C6A C7A C2A -2.4(9) . . . . ?
C5A C6A C7A C8A 178.9(6) . . . . ?
O1A C2A C7A C6A -174.9(5) . . . . ?
C3A C2A C7A C6A 5.7(9) . . . . ?
O1A C2A C7A C8A 3.9(8) . . . . ?
C3A C2A C7A C8A -175.5(6) . . . . ?
C6A C7A C8A C9A -14.3(10) . . . . ?
C2A C7A C8A C9A 167.0(6) . . . . ?
C7A C8A C9A C10A 177.9(6) . . . . ?
C8A C9A C10A N20A 179.4(6) . . . . ?
C8A C9A C10A C11A -1.5(10) . . . . ?
N20A C10A C11A C14A 3.1(6) . . . . ?
C9A C10A C11A C14A -176.1(6) . . . . ?
N20A C10A C11A C13A 120.9(6) . . . . ?
C9A C10A C11A C13A -58.4(8) . . . . ?
N20A C10A C11A C12A -113.1(6) . . . . ?
C9A C10A C11A C12A 67.7(8) . . . . ?
C10A C11A C14A C19A -2.8(6) . . . . ?
C13A C11A C14A C19A -122.4(6) . . . . ?
C12A C11A C14A C19A 113.5(6) . . . . ?
C10A C11A C14A C15A 175.6(6) . . . . ?
C13A C11A C14A C15A 56.0(8) . . . . ?
C12A C11A C14A C15A -68.1(8) . . . . ?
C19A C14A C15A C16A -0.3(9) . . . . ?
C11A C14A C15A C16A -178.6(6) . . . . ?
C14A C15A C16A C17A -0.5(10) . . . . ?
C15A C16A C17A C18A 1.3(10) . . . . ?
C16A C17A C18A C19A -1.1(9) . . . . ?
C17A C18A C19A C14A 0.3(9) . . . . ?
C17A C18A C19A N20A 177.1(5) . . . . ?
C15A C14A C19A C18A 0.5(9) . . . . ?
C11A C14A C19A C18A 179.1(5) . . . . ?
C15A C14A C19A N20A -176.9(5) . . . . ?
C11A C14A C19A N20A 1.7(6) . . . . ?
C9A C10A N20A C19A 177.0(5) . . . . ?
C11A C10A N20A C19A -2.3(6) . . . . ?
C9A C10A N20A C21A -2.4(9) . . . . ?
C11A C10A N20A C21A 178.3(5) . . . . ?
C18A C19A N20A C10A -176.9(6) . . . . ?
C14A C19A N20A C10A 0.4(6) . . . . ?
C18A C19A N20A C21A 2.5(9) . . . . ?
C14A C19A N20A C21A 179.8(5) . . . . ?
C6A C5A N22A O24A -174.2(6) . . . . ?
C4A C5A N22A O24A 3.8(10) . . . . ?
C6A C5A N22A O23A 2.2(9) . . . . ?
C4A C5A N22A O23A -179.8(6) . . . . ?
Co1C O1B C2B C3B -2.2(8) . . . . ?
Co1C O1B C2B C7B 176.3(4) . . . . ?
O1B C2B C3B C4B 175.7(6) . . . . ?
C7B C2B C3B C4B -2.9(9) . . . . ?
C2B C3B C4B C5B 1.8(9) . . . . ?
C3B C4B C5B C6B 0.3(9) . . . . ?
C3B C4B C5B N22B 179.9(5) . . . . ?
C4B C5B C6B C7B -1.2(8) . . . . ?
N22B C5B C6B C7B 179.3(5) . . . . ?
C5B C6B C7B C8B -178.4(5) . . . . ?
C5B C6B C7B C2B -0.1(8) . . . . ?
O1B C2B C7B C6B -176.6(5) . . . . ?
C3B C2B C7B C6B 2.0(8) . . . . ?
O1B C2B C7B C8B 1.6(9) . . . . ?
C3B C2B C7B C8B -179.8(5) . . . . ?
C6B C7B C8B C9B 178.6(6) . . . . ?
C2B C7B C8B C9B 0.4(9) . . . . ?
C7B C8B C9B C10B -179.0(5) . . . . ?
C8B C9B C10B N20B 177.6(5) . . . . ?
C8B C9B C10B C11B -2.8(10) . . . . ?
N20B C10B C11B C14B 2.8(6) . . . . ?
C9B C10B C11B C14B -176.9(6) . . . . ?
N20B C10B C11B C12B -114.1(5) . . . . ?
C9B C10B C11B C12B 66.3(7) . . . . ?
N20B C10B C11B C13B 120.0(5) . . . . ?
C9B C10B C11B C13B -59.7(8) . . . . ?
C10B C11B C14B C19B -2.2(6) . . . . ?
C12B C11B C14B C19B 115.5(5) . . . . ?
C13B C11B C14B C19B -121.3(5) . . . . ?
C10B C11B C14B C15B 177.4(6) . . . . ?
C12B C11B C14B C15B -64.9(8) . . . . ?
C13B C11B C14B C15B 58.3(9) . . . . ?
C19B C14B C15B C16B -0.7(9) . . . . ?
C11B C14B C15B C16B 179.7(6) . . . . ?
C14B C15B C16B C17B -0.5(10) . . . . ?
C15B C16B C17B C18B 0.2(10) . . . . ?
C16B C17B C18B C19B 1.1(9) . . . . ?
C17B C18B C19B C14B -2.4(9) . . . . ?
C17B C18B C19B N20B 178.7(5) . . . . ?
C15B C14B C19B C18B 2.2(9) . . . . ?
C11B C14B C19B C18B -178.1(5) . . . . ?
C15B C14B C19B N20B -178.7(5) . . . . ?
C11B C14B C19B N20B 0.9(6) . . . . ?
C9B C10B N20B C19B 177.3(5) . . . . ?
C11B C10B N20B C19B -2.4(6) . . . . ?
C9B C10B N20B C21B -2.8(9) . . . . ?
C11B C10B N20B C21B 177.5(5) . . . . ?
C18B C19B N20B C10B 180.0(6) . . . . ?
C14B C19B N20B C10B 1.0(6) . . . . ?
C18B C19B N20B C21B 0.0(9) . . . . ?
C14B C19B N20B C21B -179.0(5) . . . . ?
C6B C5B N22B O24B 17.5(8) . . . . ?
C4B C5B N22B O24B -162.1(5) . . . . ?
C6B C5B N22B O23B -164.5(5) . . . . ?
C4B C5B N22B O23B 16.0(8) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_VS_SPNO2_ZnBr2
_database_code_depnum_ccdc_archive 'CCDC 1891799'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universit? catholique de Louvain
Belgium
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C20.07 H21.22 Br2.46 N2 O3.54 Zn, C19 H18.46 N2 O3'
_chemical_formula_sum            'C39.07 H39.68 Br2.46 N4 O6.54 Zn'
_chemical_formula_weight         932.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.7730 2.8140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2230 1.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.8302(4)
_cell_length_b                   12.7363(3)
_cell_length_c                   24.6870(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.600(3)
_cell_angle_gamma                90
_cell_volume                     3677.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7795
_cell_measurement_theta_min      1.9980
_cell_measurement_theta_max      32.0590

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             1882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.271
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.37461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.77936
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       
;
'360 images, ΔΦ 1.0° '
'360 images, ΔΦ 1.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43164
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         32.919
_diffrn_reflns_theta_full        27.880
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             8736
_reflns_number_gt                6976
_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       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_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)+(0.0539P)²+8.0182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8736
_refine_ls_number_parameters     526
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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
Zn1 Zn 0.21840(4) 0.72119(4) 0.43620(2) 0.03313(13) Uani 1 1 d . . . . .
Br2 Br 0.06223(4) 0.83508(3) 0.44213(2) 0.03202(11) Uani 1 1 d . . . . .
Br3 Br 0.26346(4) 0.68677(3) 0.34829(2) 0.03880(12) Uani 1 1 d . . . . .
Br4 Br 0.37139(9) 0.78886(11) 0.50859(6) 0.0403(5) Uani 0.464(4) 1 d . . P A 1
O1X O 0.353(2) 0.7932(16) 0.4632(8) 0.044(5) Uani 0.2682(19) 1 d D U P A 2
H1X H 0.4129 0.7687 0.4539 0.065 Uiso 0.2682(19) 1 calc R U P A 2
C2X C 0.380(6) 0.852(2) 0.5124(13) 0.030(2) Uani 0.2682(19) 1 d D U P A 2
H2X H 0.3090 0.8821 0.5224 0.036 Uiso 0.2682(19) 1 calc R U P A 2
H3X H 0.4302 0.9116 0.5054 0.036 Uiso 0.2682(19) 1 calc R U P A 2
C3X C 0.437(2) 0.792(2) 0.5586(9) 0.056(5) Uani 0.2682(19) 1 d D U P A 2
H4X H 0.3859 0.7374 0.5683 0.085 Uiso 0.2682(19) 1 calc R U P A 2
H5X H 0.4584 0.8390 0.5900 0.085 Uiso 0.2682(19) 1 calc R U P A 2
H6X H 0.5065 0.7597 0.5486 0.085 Uiso 0.2682(19) 1 calc R U P A 2
O1Y O 0.3658(12) 0.7688(13) 0.4771(8) 0.027(3) Uani 0.2682(19) 1 d D U P A 3
H1Y H 0.4303 0.7494 0.4706 0.041 Uiso 0.2682(19) 1 calc R U P A 3
C2Y C 0.378(6) 0.861(2) 0.5101(13) 0.030(2) Uani 0.2682(19) 1 d D U P A 3
H2Y H 0.3016 0.8848 0.5166 0.036 Uiso 0.2682(19) 1 calc R U P A 3
H3Y H 0.4111 0.9178 0.4896 0.036 Uiso 0.2682(19) 1 calc R U P A 3
C3Y C 0.4507(15) 0.8469(18) 0.5626(7) 0.044(5) Uani 0.2682(19) 1 d D U P A 3
H4Y H 0.4171 0.7934 0.5839 0.066 Uiso 0.2682(19) 1 calc R U P A 3
H5Y H 0.4569 0.9134 0.5829 0.066 Uiso 0.2682(19) 1 calc R U P A 3
H6Y H 0.5269 0.8242 0.5565 0.066 Uiso 0.2682(19) 1 calc R U P A 3
O1A O 0.2025(3) 0.5831(2) 0.46658(11) 0.0322(6) Uani 1 1 d . . . . .
C2A C 0.1615(3) 0.5583(3) 0.51025(16) 0.0277(8) Uani 1 1 d . . . . .
C3A C 0.1346(4) 0.6354(3) 0.54747(16) 0.0299(8) Uani 1 1 d . . . . .
H1A H 0.1522 0.7068 0.5412 0.036 Uiso 1 1 calc R U . . .
C4A C 0.0846(3) 0.6111(3) 0.59168(16) 0.0284(8) Uani 1 1 d . . . . .
H2A H 0.0643 0.6649 0.6151 0.034 Uiso 1 1 calc R U . . .
C5A C 0.0633(3) 0.5070(3) 0.60247(15) 0.0267(8) Uani 1 1 d . . . . .
C6A C 0.0905(3) 0.4276(3) 0.56886(16) 0.0278(8) Uani 1 1 d . . . . .
H3A H 0.0759 0.3566 0.5774 0.033 Uiso 1 1 calc R U . . .
C7A C 0.1395(3) 0.4512(3) 0.52221(15) 0.0266(7) Uani 1 1 d . . . . .
C8A C 0.1632(3) 0.3646(3) 0.48893(16) 0.0288(8) Uani 1 1 d . . . . .
H4A H 0.1435 0.2970 0.5009 0.035 Uiso 1 1 calc R U . . .
C9A C 0.2104(3) 0.3673(3) 0.44231(15) 0.0285(8) Uani 1 1 d . . . . .
H5A H 0.2304 0.4338 0.4291 0.034 Uiso 1 1 calc R U . . .
C10A C 0.2317(3) 0.2773(3) 0.41222(16) 0.0278(8) Uani 1 1 d . . . . .
C11A C 0.2108(3) 0.1625(3) 0.42463(15) 0.0280(8) Uani 1 1 d . . . . .
C12A C 0.2684(4) 0.1257(4) 0.48091(17) 0.0409(10) Uani 1 1 d . . . . .
H6A H 0.2318 0.1595 0.5094 0.061 Uiso 1 1 calc R U . . .
H7A H 0.3496 0.1445 0.4858 0.061 Uiso 1 1 calc R U . . .
H8A H 0.2608 0.0493 0.4836 0.061 Uiso 1 1 calc R U . . .
C13A C 0.0823(4) 0.1417(3) 0.41776(17) 0.0333(9) Uani 1 1 d . . . . .
H9A H 0.0687 0.0660 0.4202 0.050 Uiso 1 1 calc R U . . .
H10A H 0.0462 0.1676 0.3819 0.050 Uiso 1 1 calc R U . . .
H11A H 0.0495 0.1780 0.4468 0.050 Uiso 1 1 calc R U . . .
C14A C 0.2605(3) 0.1088(3) 0.37927(15) 0.0276(8) Uani 1 1 d . . . . .
C15A C 0.2751(4) 0.0044(3) 0.36882(17) 0.0312(8) Uani 1 1 d . . . . .
H12A H 0.2533 -0.0482 0.3925 0.037 Uiso 1 1 calc R U . . .
C16A C 0.3228(4) -0.0222(3) 0.32245(17) 0.0334(9) Uani 1 1 d . . . . .
H13A H 0.3347 -0.0940 0.3147 0.040 Uiso 1 1 calc R U . . .
C17A C 0.3533(4) 0.0541(3) 0.28757(17) 0.0332(9) Uani 1 1 d . . . . .
H14A H 0.3842 0.0340 0.2557 0.040 Uiso 1 1 calc R U . . .
C18A C 0.3393(4) 0.1591(3) 0.29838(17) 0.0318(8) Uani 1 1 d . . . . .
H15A H 0.3604 0.2122 0.2748 0.038 Uiso 1 1 calc R U . . .
C19A C 0.2938(3) 0.1833(3) 0.34468(16) 0.0283(8) Uani 1 1 d . . . . .
N20A N 0.2739(3) 0.2834(3) 0.36576(13) 0.0282(7) Uani 1 1 d . . . . .
C21A C 0.2991(4) 0.3776(3) 0.33705(17) 0.0335(9) Uani 1 1 d . . . . .
H16A H 0.2727 0.4392 0.3554 0.050 Uiso 1 1 calc R U . . .
H17A H 0.2600 0.3747 0.2992 0.050 Uiso 1 1 calc R U . . .
H18A H 0.3818 0.3827 0.3371 0.050 Uiso 1 1 calc R U . . .
N22A N 0.0147(3) 0.4787(3) 0.65037(12) 0.0273(7) Uani 1 1 d . . . . .
O23A O 0.0274(3) 0.3926(2) 0.66929(12) 0.0356(6) Uani 1 1 d . . . . .
O24A O -0.0343(3) 0.5508(2) 0.67259(12) 0.0350(6) Uani 1 1 d . . . . .
O1B O 0.5396(3) 0.7803(3) 0.42776(15) 0.0477(9) Uani 1 1 d . . . . .
H1B H 0.4817 0.7702 0.4431 0.057 Uiso 0.464(4) 1 calc R U P . .
C2B C 0.5733(4) 0.6916(3) 0.40979(18) 0.0358(9) Uani 1 1 d . . . . .
C3B C 0.5331(4) 0.5940(4) 0.42513(18) 0.0375(10) Uani 1 1 d . . . . .
H2B H 0.4831 0.5911 0.4518 0.045 Uiso 1 1 calc R U . . .
C4B C 0.5649(4) 0.5035(3) 0.40223(17) 0.0352(9) Uani 1 1 d . . . . .
H3B H 0.5373 0.4376 0.4127 0.042 Uiso 1 1 calc R U . . .
C5B C 0.6384(3) 0.5091(3) 0.36332(16) 0.0281(8) Uani 1 1 d . . . . .
C6B C 0.6854(3) 0.6017(3) 0.34986(15) 0.0272(8) Uani 1 1 d . . . . .
H4B H 0.7383 0.6028 0.3245 0.033 Uiso 1 1 calc R U . . .
C7B C 0.6549(3) 0.6948(3) 0.37372(16) 0.0287(8) Uani 1 1 d . . . . .
C8B C 0.7012(3) 0.7947(3) 0.36158(16) 0.0294(8) Uani 1 1 d . . . . .
H5B H 0.6631 0.8554 0.3720 0.035 Uiso 1 1 calc R U . . .
C9B C 0.7932(3) 0.8103(3) 0.33693(16) 0.0294(8) Uani 1 1 d . . . . .
H6B H 0.8341 0.7505 0.3275 0.035 Uiso 1 1 calc R U . . .
C10B C 0.8330(3) 0.9106(3) 0.32405(15) 0.0269(8) Uani 1 1 d . . . . .
C11B C 0.7776(3) 1.0164(3) 0.33002(16) 0.0282(8) Uani 1 1 d . . . . .
C12B C 0.7847(4) 1.0436(3) 0.39157(17) 0.0353(9) Uani 1 1 d . . . . .
H7B H 0.8623 1.0298 0.4103 0.053 Uiso 1 1 calc R U . . .
H8B H 0.7301 1.0003 0.4078 0.053 Uiso 1 1 calc R U . . .
H9B H 0.7662 1.1180 0.3955 0.053 Uiso 1 1 calc R U . . .
C13B C 0.6554(4) 1.0251(3) 0.30104(18) 0.0355(9) Uani 1 1 d . . . . .
H10B H 0.6518 1.0023 0.2629 0.053 Uiso 1 1 calc R U . . .
H11B H 0.6299 1.0982 0.3020 0.053 Uiso 1 1 calc R U . . .
H12B H 0.6057 0.9803 0.3196 0.053 Uiso 1 1 calc R U . . .
C14B C 0.8559(3) 1.0871(3) 0.30415(15) 0.0279(8) Uani 1 1 d . . . . .
C15B C 0.8513(4) 1.1924(3) 0.29472(17) 0.0321(8) Uani 1 1 d . . . . .
H13B H 0.7906 1.2337 0.3045 0.039 Uiso 1 1 calc R U . . .
C16B C 0.9376(4) 1.2377(3) 0.27045(17) 0.0356(9) Uani 1 1 d . . . . .
H14B H 0.9364 1.3113 0.2640 0.043 Uiso 1 1 calc R U . . .
C17B C 1.0250(4) 1.1783(3) 0.25548(17) 0.0331(9) Uani 1 1 d . . . . .
H15B H 1.0825 1.2112 0.2384 0.040 Uiso 1 1 calc R U . . .
C18B C 1.0305(4) 1.0712(3) 0.26500(16) 0.0308(8) Uani 1 1 d . . . . .
H16B H 1.0907 1.0294 0.2552 0.037 Uiso 1 1 calc R U . . .
C19B C 0.9444(3) 1.0286(3) 0.28936(15) 0.0269(8) Uani 1 1 d . . . . .
N20B N 0.9273(3) 0.9229(2) 0.30293(13) 0.0258(6) Uani 1 1 d . . . . .
C21B C 1.0053(4) 0.8402(3) 0.29221(18) 0.0317(8) Uani 1 1 d . . . . .
H17B H 0.9769 0.8069 0.2570 0.048 Uiso 1 1 calc R U . . .
H18B H 1.0105 0.7876 0.3215 0.048 Uiso 1 1 calc R U . . .
H19B H 1.0812 0.8702 0.2909 0.048 Uiso 1 1 calc R U . . .
N22B N 0.6637(3) 0.4161(3) 0.33521(14) 0.0313(7) Uani 1 1 d . . . . .
O23B O 0.6116(3) 0.3354(2) 0.34202(14) 0.0427(7) Uani 1 1 d . . . . .
O24B O 0.7356(2) 0.4200(2) 0.30387(11) 0.0324(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1X 1.87(2) . ?
Zn1 O1A 1.932(3) . ?
Zn1 O1Y 1.975(15) . ?
Zn1 Br3 2.3520(7) . ?
Zn1 Br2 2.3705(6) . ?
Zn1 Br4 2.4989(14) . ?
O1X C2X 1.425(17) . ?
O1X H1X 0.8400 . ?
C2X C3X 1.45(2) . ?
C2X H2X 0.9900 . ?
C2X H3X 0.9900 . ?
C3X H4X 0.9800 . ?
C3X H5X 0.9800 . ?
C3X H6X 0.9800 . ?
O1Y C2Y 1.428(17) . ?
O1Y H1Y 0.8400 . ?
C2Y C3Y 1.456(19) . ?
C2Y H2Y 0.9900 . ?
C2Y H3Y 0.9900 . ?
C3Y H4Y 0.9800 . ?
C3Y H5Y 0.9800 . ?
C3Y H6Y 0.9800 . ?
O1A C2A 1.286(5) . ?
C2A C3A 1.414(5) . ?
C2A C7A 1.427(5) . ?
C3A C4A 1.353(6) . ?
C3A H1A 0.9500 . ?
C4A C5A 1.382(5) . ?
C4A H2A 0.9500 . ?
C5A C6A 1.377(5) . ?
C5A N22A 1.436(5) . ?
C6A C7A 1.397(5) . ?
C6A H3A 0.9500 . ?
C7A C8A 1.429(5) . ?
C8A C9A 1.353(5) . ?
C8A H4A 0.9500 . ?
C9A C10A 1.408(5) . ?
C9A H5A 0.9500 . ?
C10A N20A 1.320(5) . ?
C10A C11A 1.522(5) . ?
C11A C14A 1.505(5) . ?
C11A C13A 1.528(6) . ?
C11A C12A 1.527(6) . ?
C12A H6A 0.9800 . ?
C12A H7A 0.9800 . ?
C12A H8A 0.9800 . ?
C13A H9A 0.9800 . ?
C13A H10A 0.9800 . ?
C13A H11A 0.9800 . ?
C14A C19A 1.373(5) . ?
C14A C15A 1.370(5) . ?
C15A C16A 1.392(6) . ?
C15A H12A 0.9500 . ?
C16A C17A 1.381(6) . ?
C16A H13A 0.9500 . ?
C17A C18A 1.378(6) . ?
C17A H14A 0.9500 . ?
C18A C19A 1.370(6) . ?
C18A H15A 0.9500 . ?
C19A N20A 1.410(5) . ?
N20A C21A 1.447(5) . ?
C21A H16A 0.9800 . ?
C21A H17A 0.9800 . ?
C21A H18A 0.9800 . ?
N22A O23A 1.193(4) . ?
N22A O24A 1.254(4) . ?
O1B C2B 1.298(5) . ?
O1B H1B 0.8400 . ?
C2B C3B 1.403(6) . ?
C2B C7B 1.409(6) . ?
C3B C4B 1.361(6) . ?
C3B H2B 0.9500 . ?
C4B C5B 1.391(6) . ?
C4B H3B 0.9500 . ?
C5B C6B 1.366(5) . ?
C5B N22B 1.427(5) . ?
C6B C7B 1.394(5) . ?
C6B H4B 0.9500 . ?
C7B C8B 1.435(5) . ?
C8B C9B 1.339(6) . ?
C8B H5B 0.9500 . ?
C9B C10B 1.413(5) . ?
C9B H6B 0.9500 . ?
C10B N20B 1.310(5) . ?
C10B C11B 1.515(5) . ?
C11B C14B 1.501(5) . ?
C11B C13B 1.518(6) . ?
C11B C12B 1.549(6) . ?
C12B H7B 0.9800 . ?
C12B H8B 0.9800 . ?
C12B H9B 0.9800 . ?
C13B H10B 0.9800 . ?
C13B H11B 0.9800 . ?
C13B H12B 0.9800 . ?
C14B C15B 1.361(5) . ?
C14B C19B 1.377(5) . ?
C15B C16B 1.385(6) . ?
C15B H13B 0.9500 . ?
C16B C17B 1.376(6) . ?
C16B H14B 0.9500 . ?
C17B C18B 1.384(6) . ?
C17B H15B 0.9500 . ?
C18B C19B 1.370(6) . ?
C18B H16B 0.9500 . ?
C19B N20B 1.409(5) . ?
N20B C21B 1.451(5) . ?
C21B H17B 0.9800 . ?
C21B H18B 0.9800 . ?
C21B H19B 0.9800 . ?
N22B O23B 1.223(4) . ?
N22B O24B 1.234(4) . ?

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
O1X Zn1 O1A 115.8(6) . . ?
O1A Zn1 O1Y 102.2(6) . . ?
O1X Zn1 Br3 97.0(7) . . ?
O1A Zn1 Br3 103.72(8) . . ?
O1Y Zn1 Br3 103.0(5) . . ?
O1X Zn1 Br2 107.9(6) . . ?
O1A Zn1 Br2 114.28(9) . . ?
O1Y Zn1 Br2 114.7(4) . . ?
Br3 Zn1 Br2 117.21(3) . . ?
O1A Zn1 Br4 97.95(9) . . ?
Br3 Zn1 Br4 118.96(4) . . ?
Br2 Zn1 Br4 103.45(4) . . ?
C2X O1X Zn1 130(4) . . ?
C2X O1X H1X 109.5 . . ?
Zn1 O1X H1X 115.5 . . ?
O1X C2X C3X 114.3(19) . . ?
O1X C2X H2X 108.7 . . ?
C3X C2X H2X 108.7 . . ?
O1X C2X H3X 108.7 . . ?
C3X C2X H3X 108.7 . . ?
H2X C2X H3X 107.6 . . ?
C2X C3X H4X 109.5 . . ?
C2X C3X H5X 109.5 . . ?
H4X C3X H5X 109.5 . . ?
C2X C3X H6X 109.5 . . ?
H4X C3X H6X 109.5 . . ?
H5X C3X H6X 109.5 . . ?
C2Y O1Y Zn1 124(3) . . ?
C2Y O1Y H1Y 109.5 . . ?
Zn1 O1Y H1Y 124.7 . . ?
O1Y C2Y C3Y 113.5(17) . . ?
O1Y C2Y H2Y 108.9 . . ?
C3Y C2Y H2Y 108.9 . . ?
O1Y C2Y H3Y 108.9 . . ?
C3Y C2Y H3Y 108.9 . . ?
H2Y C2Y H3Y 107.7 . . ?
C2Y C3Y H4Y 109.5 . . ?
C2Y C3Y H5Y 109.5 . . ?
H4Y C3Y H5Y 109.5 . . ?
C2Y C3Y H6Y 109.5 . . ?
H4Y C3Y H6Y 109.5 . . ?
H5Y C3Y H6Y 109.5 . . ?
C2A O1A Zn1 128.3(2) . . ?
O1A C2A C3A 121.6(3) . . ?
O1A C2A C7A 120.8(3) . . ?
C3A C2A C7A 117.6(3) . . ?
C4A C3A C2A 122.2(4) . . ?
C4A C3A H1A 118.9 . . ?
C2A C3A H1A 118.9 . . ?
C3A C4A C5A 119.3(4) . . ?
C3A C4A H2A 120.3 . . ?
C5A C4A H2A 120.3 . . ?
C6A C5A C4A 121.5(4) . . ?
C6A C5A N22A 118.1(3) . . ?
C4A C5A N22A 120.4(3) . . ?
C5A C6A C7A 120.1(4) . . ?
C5A C6A H3A 119.9 . . ?
C7A C6A H3A 119.9 . . ?
C6A C7A C2A 119.1(3) . . ?
C6A C7A C8A 116.7(3) . . ?
C2A C7A C8A 124.2(3) . . ?
C9A C8A C7A 127.7(4) . . ?
C9A C8A H4A 116.2 . . ?
C7A C8A H4A 116.2 . . ?
C8A C9A C10A 123.8(4) . . ?
C8A C9A H5A 118.1 . . ?
C10A C9A H5A 118.1 . . ?
N20A C10A C9A 122.1(4) . . ?
N20A C10A C11A 108.9(3) . . ?
C9A C10A C11A 128.9(3) . . ?
C14A C11A C10A 101.2(3) . . ?
C14A C11A C13A 109.4(3) . . ?
C10A C11A C13A 109.5(3) . . ?
C14A C11A C12A 111.5(3) . . ?
C10A C11A C12A 114.5(3) . . ?
C13A C11A C12A 110.4(3) . . ?
C11A C12A H6A 109.5 . . ?
C11A C12A H7A 109.5 . . ?
H6A C12A H7A 109.5 . . ?
C11A C12A H8A 109.5 . . ?
H6A C12A H8A 109.5 . . ?
H7A C12A H8A 109.5 . . ?
C11A C13A H9A 109.5 . . ?
C11A C13A H10A 109.5 . . ?
H9A C13A H10A 109.5 . . ?
C11A C13A H11A 109.5 . . ?
H9A C13A H11A 109.5 . . ?
H10A C13A H11A 109.5 . . ?
C19A C14A C15A 119.8(4) . . ?
C19A C14A C11A 109.2(3) . . ?
C15A C14A C11A 130.9(4) . . ?
C14A C15A C16A 118.0(4) . . ?
C14A C15A H12A 121.0 . . ?
C16A C15A H12A 121.0 . . ?
C17A C16A C15A 121.2(4) . . ?
C17A C16A H13A 119.4 . . ?
C15A C16A H13A 119.4 . . ?
C18A C17A C16A 120.8(4) . . ?
C18A C17A H14A 119.6 . . ?
C16A C17A H14A 119.6 . . ?
C19A C18A C17A 117.0(4) . . ?
C19A C18A H15A 121.5 . . ?
C17A C18A H15A 121.5 . . ?
C18A C19A C14A 123.3(4) . . ?
C18A C19A N20A 128.3(4) . . ?
C14A C19A N20A 108.4(3) . . ?
C10A N20A C19A 111.9(3) . . ?
C10A N20A C21A 127.3(3) . . ?
C19A N20A C21A 120.7(3) . . ?
N20A C21A H16A 109.5 . . ?
N20A C21A H17A 109.5 . . ?
H16A C21A H17A 109.5 . . ?
N20A C21A H18A 109.5 . . ?
H16A C21A H18A 109.5 . . ?
H17A C21A H18A 109.5 . . ?
O23A N22A O24A 122.7(3) . . ?
O23A N22A C5A 120.7(3) . . ?
O24A N22A C5A 116.4(3) . . ?
C2B O1B H1B 109.5 . . ?
O1B C2B C3B 123.0(4) . . ?
O1B C2B C7B 117.8(4) . . ?
C3B C2B C7B 119.2(4) . . ?
C4B C3B C2B 120.8(4) . . ?
C4B C3B H2B 119.6 . . ?
C2B C3B H2B 119.6 . . ?
C3B C4B C5B 119.0(4) . . ?
C3B C4B H3B 120.5 . . ?
C5B C4B H3B 120.5 . . ?
C6B C5B C4B 122.1(4) . . ?
C6B C5B N22B 118.4(3) . . ?
C4B C5B N22B 119.5(4) . . ?
C5B C6B C7B 119.4(4) . . ?
C5B C6B H4B 120.3 . . ?
C7B C6B H4B 120.3 . . ?
C6B C7B C2B 119.2(4) . . ?
C6B C7B C8B 122.3(4) . . ?
C2B C7B C8B 118.4(4) . . ?
C9B C8B C7B 126.0(4) . . ?
C9B C8B H5B 117.0 . . ?
C7B C8B H5B 117.0 . . ?
C8B C9B C10B 123.9(4) . . ?
C8B C9B H6B 118.1 . . ?
C10B C9B H6B 118.1 . . ?
N20B C10B C9B 122.0(3) . . ?
N20B C10B C11B 109.8(3) . . ?
C9B C10B C11B 128.2(3) . . ?
C14B C11B C13B 111.1(3) . . ?
C14B C11B C10B 100.9(3) . . ?
C13B C11B C10B 114.5(3) . . ?
C14B C11B C12B 109.7(3) . . ?
C13B C11B C12B 110.8(3) . . ?
C10B C11B C12B 109.5(3) . . ?
C11B C12B H7B 109.5 . . ?
C11B C12B H8B 109.5 . . ?
H7B C12B H8B 109.5 . . ?
C11B C12B H9B 109.5 . . ?
H7B C12B H9B 109.5 . . ?
H8B C12B H9B 109.5 . . ?
C11B C13B H10B 109.5 . . ?
C11B C13B H11B 109.5 . . ?
H10B C13B H11B 109.5 . . ?
C11B C13B H12B 109.5 . . ?
H10B C13B H12B 109.5 . . ?
H11B C13B H12B 109.5 . . ?
C15B C14B C19B 119.9(4) . . ?
C15B C14B C11B 130.8(4) . . ?
C19B C14B C11B 109.3(3) . . ?
C14B C15B C16B 118.2(4) . . ?
C14B C15B H13B 120.9 . . ?
C16B C15B H13B 120.9 . . ?
C17B C16B C15B 121.3(4) . . ?
C17B C16B H14B 119.4 . . ?
C15B C16B H14B 119.4 . . ?
C16B C17B C18B 121.0(4) . . ?
C16B C17B H15B 119.5 . . ?
C18B C17B H15B 119.5 . . ?
C19B C18B C17B 116.5(4) . . ?
C19B C18B H16B 121.8 . . ?
C17B C18B H16B 121.8 . . ?
C18B C19B C14B 123.2(4) . . ?
C18B C19B N20B 128.7(4) . . ?
C14B C19B N20B 108.2(3) . . ?
C10B N20B C19B 111.7(3) . . ?
C10B N20B C21B 126.0(3) . . ?
C19B N20B C21B 122.2(3) . . ?
N20B C21B H17B 109.5 . . ?
N20B C21B H18B 109.5 . . ?
H17B C21B H18B 109.5 . . ?
N20B C21B H19B 109.5 . . ?
H17B C21B H19B 109.5 . . ?
H18B C21B H19B 109.5 . . ?
O23B N22B O24B 121.9(3) . . ?
O23B N22B C5B 119.0(3) . . ?
O24B N22B C5B 119.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Zn1 O1X C2X -81.3(19) . . . . ?
Br3 Zn1 O1X C2X 169.7(18) . . . . ?
Br2 Zn1 O1X C2X 48.1(19) . . . . ?
Zn1 O1X C2X C3X 92(5) . . . . ?
Zn1 O1Y C2Y C3Y 136(4) . . . . ?
Zn1 O1A C2A C3A -8.7(6) . . . . ?
Zn1 O1A C2A C7A 170.0(3) . . . . ?
O1A C2A C3A C4A 175.6(4) . . . . ?
C7A C2A C3A C4A -3.2(6) . . . . ?
C2A C3A C4A C5A 2.9(6) . . . . ?
C3A C4A C5A C6A -0.8(6) . . . . ?
C3A C4A C5A N22A 177.4(4) . . . . ?
C4A C5A C6A C7A -0.8(6) . . . . ?
N22A C5A C6A C7A -179.1(3) . . . . ?
C5A C6A C7A C2A 0.4(6) . . . . ?
C5A C6A C7A C8A -178.8(4) . . . . ?
O1A C2A C7A C6A -177.4(4) . . . . ?
C3A C2A C7A C6A 1.5(6) . . . . ?
O1A C2A C7A C8A 1.9(6) . . . . ?
C3A C2A C7A C8A -179.3(4) . . . . ?
C6A C7A C8A C9A -179.7(4) . . . . ?
C2A C7A C8A C9A 1.0(7) . . . . ?
C7A C8A C9A C10A 179.4(4) . . . . ?
C8A C9A C10A N20A 177.3(4) . . . . ?
C8A C9A C10A C11A -1.5(7) . . . . ?
N20A C10A C11A C14A 5.4(4) . . . . ?
C9A C10A C11A C14A -175.7(4) . . . . ?
N20A C10A C11A C13A -110.0(4) . . . . ?
C9A C10A C11A C13A 69.0(5) . . . . ?
N20A C10A C11A C12A 125.4(4) . . . . ?
C9A C10A C11A C12A -55.6(6) . . . . ?
C10A C11A C14A C19A -4.7(4) . . . . ?
C13A C11A C14A C19A 110.7(4) . . . . ?
C12A C11A C14A C19A -126.9(4) . . . . ?
C10A C11A C14A C15A 175.6(4) . . . . ?
C13A C11A C14A C15A -69.0(5) . . . . ?
C12A C11A C14A C15A 53.4(6) . . . . ?
C19A C14A C15A C16A -0.6(6) . . . . ?
C11A C14A C15A C16A 179.0(4) . . . . ?
C14A C15A C16A C17A -0.9(6) . . . . ?
C15A C16A C17A C18A 1.4(7) . . . . ?
C16A C17A C18A C19A -0.4(6) . . . . ?
C17A C18A C19A C14A -1.1(6) . . . . ?
C17A C18A C19A N20A 178.0(4) . . . . ?
C15A C14A C19A C18A 1.7(6) . . . . ?
C11A C14A C19A C18A -178.1(4) . . . . ?
C15A C14A C19A N20A -177.6(4) . . . . ?
C11A C14A C19A N20A 2.6(4) . . . . ?
C9A C10A N20A C19A 176.7(4) . . . . ?
C11A C10A N20A C19A -4.2(5) . . . . ?
C9A C10A N20A C21A -3.4(6) . . . . ?
C11A C10A N20A C21A 175.7(4) . . . . ?
C18A C19A N20A C10A -178.2(4) . . . . ?
C14A C19A N20A C10A 1.1(5) . . . . ?
C18A C19A N20A C21A 1.9(6) . . . . ?
C14A C19A N20A C21A -178.9(4) . . . . ?
C6A C5A N22A O23A 21.3(5) . . . . ?
C4A C5A N22A O23A -157.0(4) . . . . ?
C6A C5A N22A O24A -163.2(4) . . . . ?
C4A C5A N22A O24A 18.5(5) . . . . ?
O1B C2B C3B C4B 175.3(4) . . . . ?
C7B C2B C3B C4B -5.4(7) . . . . ?
C2B C3B C4B C5B 0.2(7) . . . . ?
C3B C4B C5B C6B 4.2(6) . . . . ?
C3B C4B C5B N22B -174.0(4) . . . . ?
C4B C5B C6B C7B -3.2(6) . . . . ?
N22B C5B C6B C7B 175.1(3) . . . . ?
C5B C6B C7B C2B -2.2(6) . . . . ?
C5B C6B C7B C8B 179.8(4) . . . . ?
O1B C2B C7B C6B -174.3(4) . . . . ?
C3B C2B C7B C6B 6.3(6) . . . . ?
O1B C2B C7B C8B 3.8(6) . . . . ?
C3B C2B C7B C8B -175.6(4) . . . . ?
C6B C7B C8B C9B -15.2(7) . . . . ?
C2B C7B C8B C9B 166.7(4) . . . . ?
C7B C8B C9B C10B 177.6(4) . . . . ?
C8B C9B C10B N20B 175.8(4) . . . . ?
C8B C9B C10B C11B -6.0(6) . . . . ?
N20B C10B C11B C14B 4.0(4) . . . . ?
C9B C10B C11B C14B -174.4(4) . . . . ?
N20B C10B C11B C13B 123.4(4) . . . . ?
C9B C10B C11B C13B -55.1(5) . . . . ?
N20B C10B C11B C12B -111.6(4) . . . . ?
C9B C10B C11B C12B 70.0(5) . . . . ?
C13B C11B C14B C15B 55.7(6) . . . . ?
C10B C11B C14B C15B 177.5(4) . . . . ?
C12B C11B C14B C15B -67.1(5) . . . . ?
C13B C11B C14B C19B -124.9(4) . . . . ?
C10B C11B C14B C19B -3.1(4) . . . . ?
C12B C11B C14B C19B 112.4(4) . . . . ?
C19B C14B C15B C16B -0.3(6) . . . . ?
C11B C14B C15B C16B 179.1(4) . . . . ?
C14B C15B C16B C17B 0.9(6) . . . . ?
C15B C16B C17B C18B -1.0(7) . . . . ?
C16B C17B C18B C19B 0.6(6) . . . . ?
C17B C18B C19B C14B 0.0(6) . . . . ?
C17B C18B C19B N20B 178.9(4) . . . . ?
C15B C14B C19B C18B -0.1(6) . . . . ?
C11B C14B C19B C18B -179.6(4) . . . . ?
C15B C14B C19B N20B -179.2(3) . . . . ?
C11B C14B C19B N20B 1.3(4) . . . . ?
C9B C10B N20B C19B 175.0(3) . . . . ?
C11B C10B N20B C19B -3.6(4) . . . . ?
C9B C10B N20B C21B -2.9(6) . . . . ?
C11B C10B N20B C21B 178.5(4) . . . . ?
C18B C19B N20B C10B -177.6(4) . . . . ?
C14B C19B N20B C10B 1.4(4) . . . . ?
C18B C19B N20B C21B 0.4(6) . . . . ?
C14B C19B N20B C21B 179.5(3) . . . . ?
C6B C5B N22B O23B -171.2(4) . . . . ?
C4B C5B N22B O23B 7.0(6) . . . . ?
C6B C5B N22B O24B 7.2(5) . . . . ?
C4B C5B N22B O24B -174.5(4) . . . . ?

_refine_diff_density_max         1.512
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.104


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
