# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sv-2-23_sq
_database_code_depnum_ccdc_archive 'CCDC 1549435'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N8 Zn, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C42 H36 Cl2 N8 O10 Zn'
_chemical_formula_weight         949.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   22.1784(12)
_cell_length_b                   13.3509(7)
_cell_length_c                   16.1723(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.174(4)
_cell_angle_gamma                90
_cell_volume                     4760.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13616
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      24.79

_exptl_crystal_description       prysm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_process_details   
;

STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            30110
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_full        25.119
_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             4245
_reflns_number_gt                2910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)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         4245
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.010 401 104 '2(C H2 Cl2), (C H4 O)'
2 0.000 0.500 0.713 401 104 '2(C H2 Cl2), (C H4 O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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
Zn01 Zn 0.500000 0.39614(5) 0.750000 0.0456(2) Uani 1 2 d S T P . .
Cl02 Cl 0.62276(6) 0.61920(9) 0.59719(9) 0.0773(4) Uani 1 1 d . . . . .
O1 O 0.59960(16) 0.5204(2) 0.6068(2) 0.0714(9) Uani 1 1 d . . . . .
N3 N 0.64217(14) 0.5607(2) 0.8648(2) 0.0483(8) Uani 1 1 d . . . . .
N1 N 0.55885(14) 0.4785(2) 0.8217(2) 0.0486(8) Uani 1 1 d . . . . .
N2 N 0.95217(13) 0.8115(2) 0.8209(2) 0.0492(8) Uani 1 1 d . . . . .
N4 N 0.87637(14) 0.7257(3) 0.8631(2) 0.0522(8) Uani 1 1 d . . . . .
C20 C 0.89652(17) 0.7764(3) 0.8002(3) 0.0514(10) Uani 1 1 d . . . . .
H20 H 0.874410 0.785918 0.748615 0.062 Uiso 1 1 calc R U . . .
C4 C 0.70193(16) 0.6030(3) 0.8655(3) 0.0493(9) Uani 1 1 d . . . . .
C1 C 0.61282(17) 0.5090(3) 0.8024(3) 0.0523(10) Uani 1 1 d . . . . .
H1 H 0.627975 0.495947 0.752047 0.063 Uiso 1 1 calc R U . . .
C10 C 0.76874(17) 0.7480(3) 0.8744(3) 0.0504(10) Uani 1 1 d . . . . .
O4 O 0.5779(2) 0.6795(3) 0.5553(3) 0.1183(16) Uani 1 1 d . . . . .
C5 C 0.70846(17) 0.7068(3) 0.8728(3) 0.0507(10) Uani 1 1 d . . . . .
C17 C 0.75043(18) 0.5382(3) 0.8578(3) 0.0508(10) Uani 1 1 d . . . . .
C11 C 0.81665(17) 0.6828(3) 0.8637(3) 0.0507(10) Uani 1 1 d . . . . .
O5 O 0.6285(2) 0.7474(4) 0.3934(3) 0.1123(14) Uani 1 1 d . . . . .
H5 H 0.620813 0.719393 0.436195 0.168 Uiso 1 1 calc R U . . .
C12 C 0.80976(18) 0.5807(3) 0.8544(3) 0.0543(10) Uani 1 1 d . . . . .
C9 C 0.7767(2) 0.8531(3) 0.8875(3) 0.0610(11) Uani 1 1 d . . . . .
H9 H 0.815433 0.880397 0.890410 0.073 Uiso 1 1 calc R U . . .
C18 C 0.92132(18) 0.7278(3) 0.9289(3) 0.0588(11) Uani 1 1 d . . . . .
H18 H 0.920248 0.698793 0.981034 0.071 Uiso 1 1 calc R U . . .
C19 C 0.96744(19) 0.7810(3) 0.9018(3) 0.0581(11) Uani 1 1 d . . . . .
H19 H 1.004086 0.794804 0.933284 0.070 Uiso 1 1 calc R U . . .
C6 C 0.65958(19) 0.7744(3) 0.8783(3) 0.0613(12) Uani 1 1 d . . . . .
H6 H 0.620134 0.749832 0.873792 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5543(2) 0.5140(4) 0.9003(3) 0.0642(12) Uani 1 1 d . . . . .
H2 H 0.521097 0.504705 0.929932 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7445(2) 0.4322(3) 0.8537(3) 0.0642(12) Uani 1 1 d . . . . .
H16 H 0.706959 0.403237 0.859023 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6050(2) 0.5642(3) 0.9283(3) 0.0614(12) Uani 1 1 d . . . . .
H3 H 0.613441 0.594968 0.979805 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7286(2) 0.9137(3) 0.8956(3) 0.0695(13) Uani 1 1 d . . . . .
H8 H 0.734641 0.981879 0.905023 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8585(2) 0.5149(4) 0.8412(3) 0.0697(13) Uani 1 1 d . . . . .
H13 H 0.896907 0.541070 0.836703 0.084 Uiso 1 1 calc R U . . .
O2 O 0.6412(4) 0.6607(4) 0.6751(3) 0.179(3) Uani 1 1 d . . . . .
C15 C 0.7920(2) 0.3726(3) 0.8423(4) 0.0743(15) Uani 1 1 d . . . . .
H15 H 0.786923 0.303505 0.839161 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6690(2) 0.8732(3) 0.8898(4) 0.0722(14) Uani 1 1 d . . . . .
H7 H 0.636187 0.915453 0.894007 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8497(2) 0.4153(4) 0.8351(4) 0.0807(16) Uani 1 1 d . . . . .
H14 H 0.881971 0.373731 0.826026 0.097 Uiso 1 1 calc R U . . .
O3 O 0.6722(2) 0.6165(4) 0.5462(4) 0.146(2) Uani 1 1 d . . . . .
C21 C 0.6696(5) 0.8228(6) 0.4130(5) 0.153(4) Uani 1 1 d . . . . .
H21A H 0.682734 0.849603 0.362809 0.229 Uiso 1 1 calc R U . . .
H21B H 0.703962 0.796656 0.447478 0.229 Uiso 1 1 calc R U . . .
H21C H 0.650936 0.874812 0.442285 0.229 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
Zn01 N1 1.983(3) . ?
Zn01 N1 1.983(3) 2_656 ?
Zn01 N2 1.995(3) 4_646 ?
Zn01 N2 1.995(3) 3_445 ?
Cl02 O2 1.397(5) . ?
Cl02 O4 1.397(4) . ?
Cl02 O1 1.430(3) . ?
Cl02 O3 1.442(5) . ?
N3 C1 1.333(5) . ?
N3 C3 1.385(5) . ?
N3 C4 1.440(5) . ?
N1 C1 1.333(5) . ?
N1 C2 1.370(6) . ?
N2 C20 1.329(5) . ?
N2 C19 1.377(6) . ?
N4 C20 1.338(5) . ?
N4 C18 1.379(5) . ?
N4 C11 1.444(5) . ?
C20 H20 0.9300 . ?
C4 C17 1.397(6) . ?
C4 C5 1.397(6) . ?
C1 H1 0.9300 . ?
C10 C11 1.399(6) . ?
C10 C9 1.427(6) . ?
C10 C5 1.443(5) . ?
C5 C6 1.421(6) . ?
C17 C16 1.423(6) . ?
C17 C12 1.440(5) . ?
C11 C12 1.377(6) . ?
O5 C21 1.372(8) . ?
O5 H5 0.8200 . ?
C12 C13 1.428(6) . ?
C9 C8 1.356(6) . ?
C9 H9 0.9300 . ?
C18 C19 1.356(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C6 C7 1.344(6) . ?
C6 H6 0.9300 . ?
C2 C3 1.345(6) . ?
C2 H2 0.9300 . ?
C16 C15 1.349(6) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C8 C7 1.422(6) . ?
C8 H8 0.9300 . ?
C13 C14 1.346(7) . ?
C13 H13 0.9300 . ?
C15 C14 1.416(7) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
N1 Zn01 N1 112.65(19) . 2_656 ?
N1 Zn01 N2 107.04(13) . 4_646 ?
N1 Zn01 N2 109.57(13) 2_656 4_646 ?
N1 Zn01 N2 109.57(13) . 3_445 ?
N1 Zn01 N2 107.04(13) 2_656 3_445 ?
N2 Zn01 N2 111.00(19) 4_646 3_445 ?
O2 Cl02 O4 109.5(4) . . ?
O2 Cl02 O1 109.9(2) . . ?
O4 Cl02 O1 109.8(3) . . ?
O2 Cl02 O3 111.0(4) . . ?
O4 Cl02 O3 106.4(3) . . ?
O1 Cl02 O3 110.1(3) . . ?
C1 N3 C3 107.3(3) . . ?
C1 N3 C4 125.7(3) . . ?
C3 N3 C4 126.9(3) . . ?
C1 N1 C2 105.6(4) . . ?
C1 N1 Zn01 125.7(3) . . ?
C2 N1 Zn01 128.7(3) . . ?
C20 N2 C19 105.2(3) . . ?
C20 N2 Zn01 126.3(3) . 3 ?
C19 N2 Zn01 128.5(3) . 3 ?
C20 N4 C18 107.7(3) . . ?
C20 N4 C11 126.0(4) . . ?
C18 N4 C11 126.2(4) . . ?
N2 C20 N4 111.4(4) . . ?
N2 C20 H20 124.3 . . ?
N4 C20 H20 124.3 . . ?
C17 C4 C5 123.3(3) . . ?
C17 C4 N3 118.2(3) . . ?
C5 C4 N3 118.5(3) . . ?
N3 C1 N1 111.0(4) . . ?
N3 C1 H1 124.5 . . ?
N1 C1 H1 124.5 . . ?
C11 C10 C9 123.2(3) . . ?
C11 C10 C5 118.4(4) . . ?
C9 C10 C5 118.5(4) . . ?
C4 C5 C6 124.2(4) . . ?
C4 C5 C10 117.8(4) . . ?
C6 C5 C10 117.9(4) . . ?
C4 C17 C16 123.5(4) . . ?
C4 C17 C12 118.3(3) . . ?
C16 C17 C12 118.1(4) . . ?
C12 C11 C10 123.5(3) . . ?
C12 C11 N4 118.8(4) . . ?
C10 C11 N4 117.6(3) . . ?
C21 O5 H5 109.5 . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 C17 118.5(4) . . ?
C13 C12 C17 118.2(4) . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C19 C18 N4 105.6(4) . . ?
C19 C18 H18 127.2 . . ?
N4 C18 H18 127.2 . . ?
C18 C19 N2 110.2(4) . . ?
C18 C19 H19 124.9 . . ?
N2 C19 H19 124.9 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C3 C2 N1 110.0(4) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C2 C3 N3 106.0(4) . . ?
C2 C3 H3 127.0 . . ?
N3 C3 H3 127.0 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.055


####################################################################### 
# 
# 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_sv-2-28
_database_code_depnum_ccdc_archive 'CCDC 1549436'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N8 Zn, 2(B F4), 2(C H4 O)'
_chemical_formula_sum            ' C42 H36 B2 F8 N8 O2 Zn'
_chemical_formula_weight         923.80

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   22.2863(8)
_cell_length_b                   13.1735(6)
_cell_length_c                   16.2124(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.265(3)
_cell_angle_gamma                90
_cell_volume                     4721.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17754
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  '2-circle goniometer'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            29975
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4199
_reflns_number_gt                3419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+4.5795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4199
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.60635(3) 0.250000 0.03360(15) Uani 1 2 d S T P . .
F4 F 0.40109(10) 0.47971(15) 0.39250(12) 0.0611(5) Uani 1 1 d . . . . .
N1 N 0.44079(9) 0.52134(18) 0.17831(15) 0.0369(5) Uani 1 1 d . . . . .
N2 N 0.04728(10) 0.19147(18) 0.17916(15) 0.0375(5) Uani 1 1 d . . . . .
N3 N 0.35688(10) 0.43935(18) 0.13495(15) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.12320(10) 0.27462(18) 0.13736(15) 0.0388(5) Uani 1 1 d . . . . .
O1 O 0.36911(14) 0.2640(2) 0.60437(18) 0.0683(7) Uani 1 1 d . . . . .
F1 F 0.42465(14) 0.3236(2) 0.44281(19) 0.1048(9) Uani 1 1 d . . . . .
F3 F 0.36272(18) 0.3401(2) 0.32526(17) 0.1239(13) Uani 1 1 d . . . . .
F2 F 0.33343(13) 0.3823(2) 0.4500(2) 0.1119(10) Uani 1 1 d . . . . .
C1 C 0.38789(11) 0.4897(2) 0.19854(18) 0.0367(6) Uani 1 1 d . . . . .
H1 H 0.374281 0.500844 0.249686 0.044 Uiso 1 1 calc R U . . .
C20 C 0.10300(12) 0.2252(2) 0.20085(19) 0.0397(6) Uani 1 1 d . . . . .
H20 H 0.125111 0.216008 0.252919 0.048 Uiso 1 1 calc R U . . .
C5 C 0.28994(12) 0.2922(2) 0.12678(18) 0.0387(6) Uani 1 1 d . . . . .
C4 C 0.29728(11) 0.3974(2) 0.13494(18) 0.0378(6) Uani 1 1 d . . . . .
C10 C 0.23014(12) 0.2506(2) 0.12664(18) 0.0387(6) Uani 1 1 d . . . . .
C11 C 0.18284(12) 0.3172(2) 0.13696(19) 0.0393(6) Uani 1 1 d . . . . .
C17 C 0.24947(12) 0.4636(2) 0.14251(19) 0.0394(6) Uani 1 1 d . . . . .
C12 C 0.19012(12) 0.4215(2) 0.1459(2) 0.0410(7) Uani 1 1 d . . . . .
C18 C 0.07827(13) 0.2726(3) 0.0711(2) 0.0467(7) Uani 1 1 d . . . . .
H18 H 0.079694 0.300547 0.018694 0.056 Uiso 1 1 calc R U . . .
C6 C 0.33826(13) 0.2234(2) 0.1194(2) 0.0481(8) Uani 1 1 d . . . . .
H6 H 0.377548 0.248207 0.122472 0.058 Uiso 1 1 calc R U . . .
C19 C 0.03126(13) 0.2215(2) 0.0976(2) 0.0459(7) Uani 1 1 d . . . . .
H19 H -0.005763 0.208806 0.065962 0.055 Uiso 1 1 calc R U . . .
C9 C 0.22201(14) 0.1440(2) 0.1145(2) 0.0475(7) Uani 1 1 d . . . . .
H9 H 0.183558 0.116151 0.113245 0.057 Uiso 1 1 calc R U . . .
C2 C 0.44300(14) 0.4892(3) 0.0982(2) 0.0493(8) Uani 1 1 d . . . . .
H2 H 0.475086 0.500347 0.067795 0.059 Uiso 1 1 calc R U . . .
C16 C 0.25615(14) 0.5713(2) 0.1462(2) 0.0490(8) Uani 1 1 d . . . . .
H16 H 0.293748 0.600021 0.141920 0.059 Uiso 1 1 calc R U . . .
C3 C 0.39177(14) 0.4391(3) 0.0702(2) 0.0502(8) Uani 1 1 d . . . . .
H3 H 0.381862 0.410253 0.017953 0.060 Uiso 1 1 calc R U . . .
C7 C 0.32831(15) 0.1231(3) 0.1081(3) 0.0602(9) Uani 1 1 d . . . . .
H7 H 0.360623 0.080038 0.102462 0.072 Uiso 1 1 calc R U . . .
C13 C 0.14197(14) 0.4886(3) 0.1571(2) 0.0555(9) Uani 1 1 d . . . . .
H13 H 0.103672 0.462274 0.160670 0.067 Uiso 1 1 calc R U . . .
C15 C 0.20876(15) 0.6322(3) 0.1558(3) 0.0603(9) Uani 1 1 d . . . . .
H15 H 0.214118 0.702155 0.157998 0.072 Uiso 1 1 calc R U . . .
C8 C 0.26927(16) 0.0827(3) 0.1046(2) 0.0579(9) Uani 1 1 d . . . . .
H8 H 0.262895 0.013589 0.095577 0.069 Uiso 1 1 calc R U . . .
C14 C 0.15078(16) 0.5904(3) 0.1626(3) 0.0643(10) Uani 1 1 d . . . . .
H14 H 0.118792 0.632966 0.170911 0.077 Uiso 1 1 calc R U . . .
B1 B 0.3802(2) 0.3812(3) 0.4005(3) 0.0586(10) Uani 1 1 d . . . . .
C21 C 0.3395(4) 0.1740(5) 0.5848(4) 0.160(3) Uani 1 1 d . . . . .
H21A H 0.299494 0.187804 0.557863 0.240 Uiso 1 1 calc R U . . .
H21B H 0.337076 0.135927 0.634730 0.240 Uiso 1 1 calc R U . . .
H21C H 0.361386 0.135489 0.548121 0.240 Uiso 1 1 calc R U . . .
H1A H 0.371(2) 0.299(4) 0.563(3) 0.107(19) Uiso 1 1 d . . . . .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.010 401 104 '2(C H2 Cl2), (C H4 O)'
2 0.000 0.500 0.713 401 104 '2(C H2 Cl2), (C H4 O) '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_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 N1 1.990(2) 2_655 ?
Zn1 N1 1.990(2) . ?
Zn1 N2 1.998(2) 4 ?
Zn1 N2 1.998(2) 3 ?
F4 B1 1.391(5) . ?
N1 C1 1.330(3) . ?
N1 C2 1.373(4) . ?
N2 C20 1.324(3) . ?
N2 C19 1.383(4) . ?
N3 C1 1.341(4) . ?
N3 C3 1.383(4) . ?
N3 C4 1.439(3) . ?
N4 C20 1.343(4) . ?
N4 C18 1.373(4) . ?
N4 C11 1.443(3) . ?
O1 C21 1.374(6) . ?
O1 H1A 0.82(5) . ?
F1 B1 1.362(5) . ?
F3 B1 1.347(5) . ?
F2 B1 1.393(5) . ?
C1 H1 0.9300 . ?
C20 H20 0.9300 . ?
C5 C4 1.400(4) . ?
C5 C6 1.424(4) . ?
C5 C10 1.441(4) . ?
C4 C17 1.394(4) . ?
C10 C11 1.397(4) . ?
C10 C9 1.427(4) . ?
C11 C12 1.390(4) . ?
C17 C16 1.427(4) . ?
C17 C12 1.441(4) . ?
C12 C13 1.419(4) . ?
C18 C19 1.360(4) . ?
C18 H18 0.9300 . ?
C6 C7 1.349(5) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C9 C8 1.352(5) . ?
C9 H9 0.9300 . ?
C2 C3 1.346(4) . ?
C2 H2 0.9300 . ?
C16 C15 1.351(5) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C7 C8 1.414(5) . ?
C7 H7 0.9300 . ?
C13 C14 1.356(5) . ?
C13 H13 0.9300 . ?
C15 C14 1.422(5) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
N1 Zn1 N1 111.49(14) 2_655 . ?
N1 Zn1 N2 109.82(9) 2_655 4 ?
N1 Zn1 N2 107.01(9) . 4 ?
N1 Zn1 N2 107.01(9) 2_655 3 ?
N1 Zn1 N2 109.82(9) . 3 ?
N2 Zn1 N2 111.73(14) 4 3 ?
C1 N1 C2 106.0(2) . . ?
C1 N1 Zn1 125.1(2) . . ?
C2 N1 Zn1 128.73(18) . . ?
C20 N2 C19 106.1(2) . . ?
C20 N2 Zn1 125.5(2) . 3_445 ?
C19 N2 Zn1 128.23(18) . 3_445 ?
C1 N3 C3 107.4(2) . . ?
C1 N3 C4 125.2(2) . . ?
C3 N3 C4 127.4(2) . . ?
C20 N4 C18 108.0(2) . . ?
C20 N4 C11 126.1(2) . . ?
C18 N4 C11 125.8(2) . . ?
C21 O1 H1A 112(4) . . ?
N1 C1 N3 110.6(2) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C20 N4 110.7(3) . . ?
N2 C20 H20 124.7 . . ?
N4 C20 H20 124.7 . . ?
C4 C5 C6 123.9(3) . . ?
C4 C5 C10 118.3(3) . . ?
C6 C5 C10 117.8(3) . . ?
C17 C4 C5 123.1(2) . . ?
C17 C4 N3 118.4(3) . . ?
C5 C4 N3 118.5(2) . . ?
C11 C10 C9 123.4(3) . . ?
C11 C10 C5 118.2(3) . . ?
C9 C10 C5 118.4(3) . . ?
C12 C11 C10 123.6(2) . . ?
C12 C11 N4 118.6(3) . . ?
C10 C11 N4 117.8(3) . . ?
C4 C17 C16 123.3(3) . . ?
C4 C17 C12 118.6(3) . . ?
C16 C17 C12 118.1(3) . . ?
C11 C12 C13 123.3(3) . . ?
C11 C12 C17 118.1(3) . . ?
C13 C12 C17 118.6(3) . . ?
C19 C18 N4 106.1(3) . . ?
C19 C18 H18 127.0 . . ?
N4 C18 H18 127.0 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C18 C19 N2 109.1(3) . . ?
C18 C19 H19 125.4 . . ?
N2 C19 H19 125.4 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C3 C2 N1 109.8(3) . . ?
C3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C2 C3 N3 106.1(3) . . ?
C2 C3 H3 126.9 . . ?
N3 C3 H3 126.9 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
F3 B1 F1 109.9(4) . . ?
F3 B1 F4 110.6(3) . . ?
F1 B1 F4 109.6(3) . . ?
F3 B1 F2 112.0(4) . . ?
F1 B1 F2 105.4(3) . . ?
F4 B1 F2 109.1(4) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.052



_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_sv-2-rem_tw
_database_code_depnum_ccdc_archive 'CCDC 1549456'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 F6 N8 O4 Zn, 2(C4 H8 O2)'
_chemical_formula_sum            'C52 H44 F6 N8 O8 Zn'
_chemical_formula_weight         1088.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   13.6068(5)
_cell_length_b                   18.0054(5)
_cell_length_c                   20.3919(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.256(3)
_cell_angle_gamma                90
_cell_volume                     4966.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    45392
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      25.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;

STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270

;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            8867
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8867
_reflns_number_gt                6676
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 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)+(0.0495P)²+9.8151P] 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         8867
_refine_ls_number_parameters     714
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.040
_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
Zn1 Zn 0.49413(4) 0.23668(3) 0.25977(2) 0.03169(15) Uani 1 1 d . . . . .
F1 F 0.7702(4) 0.0597(3) 0.3182(2) 0.1054(17) Uani 1 1 d . . . . .
F2 F 0.8477(3) 0.0861(3) 0.2373(3) 0.1001(15) Uani 1 1 d . . . . .
F3 F 0.7020(4) 0.0463(2) 0.2209(2) 0.0948(15) Uani 1 1 d . . . . .
O1 O 0.6302(3) 0.1744(2) 0.25972(18) 0.0471(9) Uani 1 1 d . . . . .
O2 O 0.3555(3) 0.2989(2) 0.26254(19) 0.0506(9) Uani 1 1 d . U . . .
O3 O 0.7827(4) 0.2197(3) 0.2676(4) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.4385(3) 0.1608(2) 0.18602(19) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.4444(3) 0.1623(2) 0.33213(19) 0.0374(9) Uani 1 1 d . . . . .
N3 N 0.5538(3) 0.3118(2) 0.33262(19) 0.0352(9) Uani 1 1 d . . . . .
N4 N 0.0338(3) 0.1838(2) 0.68745(19) 0.0359(9) Uani 1 1 d . . . . .
N5 N 0.4343(3) 0.0792(2) 0.1059(2) 0.0388(10) Uani 1 1 d . . . . .
N6 N 0.3609(3) 0.1158(2) 0.4090(2) 0.0396(10) Uani 1 1 d . . . . .
N7 N 0.5638(3) 0.3997(2) 0.4075(2) 0.0390(10) Uani 1 1 d . . . . .
N8 N 0.1084(3) 0.1287(2) 0.6104(2) 0.0398(10) Uani 1 1 d . . . . .
C1 C 0.4901(4) 0.1269(3) 0.1441(2) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.556989 0.134993 0.141270 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3410(4) 0.0826(4) 0.1256(3) 0.0629(19) Uani 1 1 d . . . . .
H2 H 0.286125 0.055140 0.108634 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3443(4) 0.1334(3) 0.1744(3) 0.0537(16) Uani 1 1 d . . . . .
H3 H 0.291124 0.147578 0.196569 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4666(4) 0.0378(3) 0.0519(2) 0.0385(11) Uani 1 1 d . . . . .
C5 C 0.4553(4) 0.0712(3) -0.0104(2) 0.0381(11) Uani 1 1 d . . . . .
C6 C 0.4122(4) 0.1428(3) -0.0224(3) 0.0490(14) Uani 1 1 d . . . . .
H6 H 0.389752 0.169244 0.012175 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4036(5) 0.1724(3) -0.0833(3) 0.0586(16) Uani 1 1 d . . . . .
H7 H 0.375713 0.219284 -0.090154 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4363(5) 0.1333(4) -0.1371(3) 0.0617(16) Uani 1 1 d . . . . .
H8 H 0.428889 0.154345 -0.178960 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4783(5) 0.0651(3) -0.1279(3) 0.0520(14) Uani 1 1 d . . . . .
H9 H 0.499629 0.040159 -0.163692 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4902(4) 0.0314(3) -0.0648(2) 0.0390(11) Uani 1 1 d . . . . .
C11 C 0.3814(4) 0.1771(3) 0.3749(2) 0.0427(13) Uani 1 1 d . . . . .
H11 H 0.354469 0.223780 0.380870 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4643(4) 0.0877(3) 0.3388(3) 0.0417(12) Uani 1 1 d . . . . .
H12 H 0.506607 0.061140 0.314596 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4129(4) 0.0586(3) 0.3860(3) 0.0465(13) Uani 1 1 d . . . . .
H13 H 0.413006 0.009375 0.399815 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2960(4) 0.1137(3) 0.4603(2) 0.0377(11) Uani 1 1 d . . . . .
C15 C 0.1946(4) 0.1160(3) 0.4422(2) 0.0408(12) Uani 1 1 d . . . . .
C16 C 0.1508(5) 0.1171(4) 0.3756(3) 0.0553(15) Uani 1 1 d . . . . .
H16 H 0.191126 0.112633 0.341792 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0518(5) 0.1246(4) 0.3601(3) 0.0632(18) Uani 1 1 d . . . . .
H17 H 0.025338 0.126244 0.316135 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0114(5) 0.1300(4) 0.4107(3) 0.0583(16) Uani 1 1 d . . . . .
H18 H -0.079192 0.135351 0.399713 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0264(4) 0.1273(3) 0.4751(3) 0.0517(14) Uani 1 1 d . . . . .
H19 H -0.016087 0.130513 0.507786 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1294(4) 0.1198(3) 0.4935(2) 0.0433(12) Uani 1 1 d . . . . .
C21 C 0.1720(4) 0.1193(3) 0.5592(3) 0.0409(12) Uani 1 1 d . . . . .
C22 C 0.2735(4) 0.1151(3) 0.5770(2) 0.0425(13) Uani 1 1 d . . . . .
C23 C 0.3169(5) 0.1154(3) 0.6439(3) 0.0501(14) Uani 1 1 d . . . . .
H23 H 0.276371 0.114364 0.677777 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4158(5) 0.1173(4) 0.6588(3) 0.0668(18) Uani 1 1 d . . . . .
H24 H 0.442330 0.117734 0.702817 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4804(5) 0.1185(4) 0.6082(3) 0.0593(16) Uani 1 1 d . . . . .
H25 H 0.548464 0.121416 0.619322 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4426(4) 0.1154(3) 0.5442(3) 0.0516(14) Uani 1 1 d . . . . .
H26 H 0.485323 0.114533 0.511525 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3386(4) 0.1134(3) 0.5257(3) 0.0419(12) Uani 1 1 d . . . . .
C28 C 0.0955(4) 0.1929(3) 0.6427(2) 0.0376(11) Uani 1 1 d . . . . .
H28 H 0.126189 0.237527 0.634425 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0064(4) 0.1103(3) 0.6839(3) 0.0437(13) Uani 1 1 d . . . . .
H29 H -0.037361 0.087911 0.709867 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0525(4) 0.0756(3) 0.6372(3) 0.0471(13) Uani 1 1 d . . . . .
H30 H 0.047364 0.025678 0.625495 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5032(4) 0.3519(3) 0.3719(2) 0.0349(11) Uani 1 1 d . . . . .
H31 H 0.435655 0.347715 0.374497 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6501(4) 0.3351(3) 0.3442(3) 0.0444(13) Uani 1 1 d . . . . .
H32 H 0.702585 0.316339 0.323621 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6569(4) 0.3895(3) 0.3898(3) 0.0542(15) Uani 1 1 d . . . . .
H33 H 0.713819 0.414998 0.406096 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4864(4) 0.5170(3) 0.4316(2) 0.0371(11) Uani 1 1 d . . . . .
C35 C 0.5321(4) 0.4513(3) 0.4549(2) 0.0369(11) Uani 1 1 d . . . . .
C36 C 0.5474(4) 0.4324(3) 0.5212(2) 0.0393(11) Uani 1 1 d . . . . .
C37 C 0.5911(5) 0.3638(3) 0.5447(3) 0.0508(14) Uani 1 1 d . . . . .
H37 H 0.612639 0.330140 0.514789 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6015(5) 0.3469(3) 0.6099(3) 0.0574(16) Uani 1 1 d . . . . .
H38 H 0.629043 0.301687 0.624116 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5705(5) 0.3985(3) 0.6567(3) 0.0541(14) Uani 1 1 d . . . . .
H39 H 0.579077 0.387031 0.701445 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5292(4) 0.4632(3) 0.6367(3) 0.0479(13) Uani 1 1 d . . . . .
H40 H 0.510032 0.496180 0.668003 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2661(4) 0.3062(4) 0.2510(3) 0.0636(17) Uani 1 1 d . U . . .
C42 C 0.2242(6) 0.3769(6) 0.2713(4) 0.095(2) Uani 1 1 d . U . . .
C43 C 0.7206(4) 0.1694(3) 0.2630(3) 0.0522(14) Uani 1 1 d . . . . .
C44 C 0.7592(5) 0.0907(4) 0.2590(3) 0.0595(16) Uani 1 1 d . . . . .
F4A F 0.2818(8) 0.4386(5) 0.2568(8) 0.159(5) Uani 0.659(11) 1 d . U P A 1
F5A F 0.140(2) 0.4066(14) 0.2435(11) 0.107(7) Uani 0.341(11) 1 d . U P A 1
F6A F 0.200(2) 0.348(2) 0.3351(10) 0.180(9) Uani 0.341(11) 1 d . U P A 1
O4B O 0.2075(6) 0.2493(8) 0.2396(9) 0.140(7) Uani 0.659(11) 1 d . . P A 1
F4B F 0.2496(11) 0.4008(7) 0.3280(6) 0.136(5) Uani 0.659(11) 1 d . U P A 2
F5B F 0.192(2) 0.4025(18) 0.2152(11) 0.177(8) Uani 0.341(11) 1 d . U P A 2
F6B F 0.1314(11) 0.3762(13) 0.2685(11) 0.188(7) Uani 0.659(11) 1 d . U P A 2
O4A O 0.2149(18) 0.2897(10) 0.1963(9) 0.095(7) Uani 0.341(11) 1 d . . P A 2
O5 O 0.1896(3) 0.4319(2) 0.0317(2) 0.0618(11) Uani 1 1 d . . . . .
O6 O 0.2884(4) 0.3044(3) -0.0052(3) 0.0814(15) Uani 1 1 d . . . . .
C49 C 0.2837(6) 0.3224(4) 0.0612(4) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.342864 0.304699 0.087320 0.094 Uiso 1 1 calc R U . . .
H49B H 0.227229 0.297736 0.076763 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2745(5) 0.4043(4) 0.0701(3) 0.0657(18) Uani 1 1 d . . . . .
H50A H 0.270203 0.415252 0.116287 0.079 Uiso 1 1 calc R U . . .
H50B H 0.332898 0.428783 0.057149 0.079 Uiso 1 1 calc R U . . .
C51 C 0.1959(6) 0.4138(4) -0.0353(3) 0.0638(17) Uani 1 1 d . . . . .
H51A H 0.253672 0.437520 -0.049897 0.077 Uiso 1 1 calc R U . . .
H51B H 0.137953 0.432621 -0.062026 0.077 Uiso 1 1 calc R U . . .
C52 C 0.2027(6) 0.3323(4) -0.0446(4) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.143850 0.308413 -0.031776 0.089 Uiso 1 1 calc R U . . .
H52B H 0.207275 0.321275 -0.090747 0.089 Uiso 1 1 calc R U . . .
O7 O 0.3269(4) 0.3580(4) 0.4808(3) 0.108(2) Uani 1 1 d . . . . .
O8 O 0.2237(4) 0.3487(3) 0.5921(3) 0.0985(19) Uani 1 1 d . . . . .
C45 C 0.3152(6) 0.3140(4) 0.5901(4) 0.082(2) Uani 1 1 d . . . . .
H45A H 0.317844 0.268854 0.616267 0.098 Uiso 1 1 calc R U . . .
H45B H 0.367782 0.346642 0.608610 0.098 Uiso 1 1 calc R U . . .
C46 C 0.3292(7) 0.2956(5) 0.5199(4) 0.092(3) Uani 1 1 d . . . . .
H46A H 0.392213 0.270708 0.518809 0.110 Uiso 1 1 calc R U . . .
H46B H 0.277523 0.261750 0.502338 0.110 Uiso 1 1 calc R U . . .
C47 C 0.2382(8) 0.3976(6) 0.4849(5) 0.128(5) Uani 1 1 d . . . . .
H47A H 0.182261 0.367966 0.466723 0.154 Uiso 1 1 calc R U . . .
H47B H 0.238839 0.443199 0.459675 0.154 Uiso 1 1 calc R U . . .
C48 C 0.2288(8) 0.4154(5) 0.5569(5) 0.119(4) Uani 1 1 d . . . . .
H48A H 0.285453 0.444192 0.575355 0.143 Uiso 1 1 calc R U . . .
H48B H 0.169648 0.444619 0.560231 0.143 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 N3 2.105(4) . ?
Zn1 N1 2.110(4) . ?
Zn1 N2 2.155(4) . ?
Zn1 N4 2.165(4) 4_665 ?
Zn1 O1 2.166(3) . ?
Zn1 O2 2.200(4) . ?
F1 C44 1.324(7) . ?
F2 C44 1.330(7) . ?
F3 C44 1.310(7) . ?
O1 C43 1.228(6) . ?
O2 C41 1.220(7) . ?
O3 C43 1.234(7) . ?
N1 C1 1.315(6) . ?
N1 C3 1.370(7) . ?
N2 C11 1.315(6) . ?
N2 C12 1.375(6) . ?
N3 C31 1.326(6) . ?
N3 C32 1.372(6) . ?
N4 C28 1.316(6) . ?
N4 C29 1.375(6) . ?
N5 C1 1.338(6) . ?
N5 C2 1.375(7) . ?
N5 C4 1.437(6) . ?
N6 C11 1.350(6) . ?
N6 C13 1.362(6) . ?
N6 C14 1.440(6) . ?
N7 C31 1.348(6) . ?
N7 C33 1.368(7) . ?
N7 C35 1.439(6) . ?
N8 C28 1.350(6) . ?
N8 C30 1.373(6) . ?
N8 C21 1.437(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C10 1.390(7) 3_655 ?
C4 C5 1.399(7) . ?
C5 C6 1.426(7) . ?
C5 C10 1.444(6) . ?
C6 C7 1.344(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.416(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(8) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.355(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.390(8) . ?
C14 C27 1.395(8) . ?
C15 C16 1.422(8) . ?
C15 C20 1.445(7) . ?
C16 C17 1.357(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(8) . ?
C21 C22 1.391(8) . ?
C22 C23 1.428(8) . ?
C22 C27 1.444(7) . ?
C23 C24 1.346(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.427(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(8) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.351(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.347(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.396(7) . ?
C34 C40 1.431(7) 3_666 ?
C34 C36 1.437(7) 3_666 ?
C35 C36 1.388(7) . ?
C36 C37 1.431(7) . ?
C37 C38 1.354(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.429(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.337(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 O4A 1.283(17) . ?
C41 O4B 1.303(12) . ?
C41 C42 1.472(11) . ?
C42 F4B 1.247(11) . ?
C42 F6B 1.258(17) . ?
C42 F5B 1.27(2) . ?
C42 F5A 1.33(2) . ?
C42 F4A 1.409(14) . ?
C42 F6A 1.47(3) . ?
C43 C44 1.517(8) . ?
F5B F6B 1.51(4) . ?
O5 C50 1.413(8) . ?
O5 C51 1.416(7) . ?
O6 C49 1.400(8) . ?
O6 C52 1.433(9) . ?
C49 C50 1.493(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.484(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O7 C46 1.375(9) . ?
O7 C47 1.411(9) . ?
O8 C45 1.398(9) . ?
O8 C48 1.405(9) . ?
C45 C46 1.501(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.522(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 178.33(16) . . ?
N3 Zn1 N2 92.38(15) . . ?
N1 Zn1 N2 88.33(15) . . ?
N3 Zn1 N4 87.17(15) . 4_665 ?
N1 Zn1 N4 92.23(15) . 4_665 ?
N2 Zn1 N4 175.63(16) . 4_665 ?
N3 Zn1 O1 93.95(15) . . ?
N1 Zn1 O1 84.52(15) . . ?
N2 Zn1 O1 90.61(16) . . ?
N4 Zn1 O1 93.76(15) 4_665 . ?
N3 Zn1 O2 85.46(15) . . ?
N1 Zn1 O2 96.08(15) . . ?
N2 Zn1 O2 87.98(15) . . ?
N4 Zn1 O2 87.65(15) 4_665 . ?
O1 Zn1 O2 178.45(15) . . ?
C43 O1 Zn1 152.8(4) . . ?
C41 O2 Zn1 152.8(4) . . ?
C1 N1 C3 106.0(4) . . ?
C1 N1 Zn1 126.1(3) . . ?
C3 N1 Zn1 127.8(3) . . ?
C11 N2 C12 105.5(4) . . ?
C11 N2 Zn1 127.2(3) . . ?
C12 N2 Zn1 127.0(3) . . ?
C31 N3 C32 106.2(4) . . ?
C31 N3 Zn1 126.2(3) . . ?
C32 N3 Zn1 127.3(3) . . ?
C28 N4 C29 105.8(4) . . ?
C28 N4 Zn1 128.0(3) . 4_566 ?
C29 N4 Zn1 125.8(3) . 4_566 ?
C1 N5 C2 106.5(4) . . ?
C1 N5 C4 125.3(4) . . ?
C2 N5 C4 128.1(4) . . ?
C11 N6 C13 107.2(4) . . ?
C11 N6 C14 125.0(4) . . ?
C13 N6 C14 127.8(4) . . ?
C31 N7 C33 107.5(4) . . ?
C31 N7 C35 124.3(4) . . ?
C33 N7 C35 128.2(4) . . ?
C28 N8 C30 107.1(4) . . ?
C28 N8 C21 125.2(4) . . ?
C30 N8 C21 127.6(4) . . ?
N1 C1 N5 111.6(4) . . ?
N1 C1 H1 124.2 . . ?
N5 C1 H1 124.2 . . ?
C3 C2 N5 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
N5 C2 H2 126.6 . . ?
C2 C3 N1 109.1(5) . . ?
C2 C3 H3 125.4 . . ?
N1 C3 H3 125.4 . . ?
C10 C4 C5 124.0(4) 3_655 . ?
C10 C4 N5 118.6(5) 3_655 . ?
C5 C4 N5 117.4(4) . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 C10 118.1(5) . . ?
C6 C5 C10 118.7(5) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C4 C10 C9 124.0(5) 3_655 . ?
C4 C10 C5 117.9(5) 3_655 . ?
C9 C10 C5 118.1(5) . . ?
N2 C11 N6 111.3(4) . . ?
N2 C11 H11 124.4 . . ?
N6 C11 H11 124.4 . . ?
C13 C12 N2 109.7(4) . . ?
C13 C12 H12 125.2 . . ?
N2 C12 H12 125.2 . . ?
C12 C13 N6 106.3(4) . . ?
C12 C13 H13 126.9 . . ?
N6 C13 H13 126.9 . . ?
C15 C14 C27 123.4(4) . . ?
C15 C14 N6 118.5(5) . . ?
C27 C14 N6 118.0(5) . . ?
C14 C15 C16 123.6(5) . . ?
C14 C15 C20 118.6(5) . . ?
C16 C15 C20 117.7(5) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 123.2(5) . . ?
C21 C20 C15 118.0(5) . . ?
C19 C20 C15 118.7(5) . . ?
C22 C21 C20 123.0(5) . . ?
C22 C21 N8 118.5(5) . . ?
C20 C21 N8 118.4(5) . . ?
C21 C22 C23 123.0(5) . . ?
C21 C22 C27 118.9(5) . . ?
C23 C22 C27 118.0(5) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.1(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C14 C27 C26 123.4(5) . . ?
C14 C27 C22 117.9(5) . . ?
C26 C27 C22 118.6(5) . . ?
N4 C28 N8 111.1(4) . . ?
N4 C28 H28 124.5 . . ?
N8 C28 H28 124.5 . . ?
C30 C29 N4 109.8(4) . . ?
C30 C29 H29 125.1 . . ?
N4 C29 H29 125.1 . . ?
C29 C30 N8 106.1(4) . . ?
C29 C30 H30 126.9 . . ?
N8 C30 H30 126.9 . . ?
N3 C31 N7 110.3(4) . . ?
N3 C31 H31 124.8 . . ?
N7 C31 H31 124.8 . . ?
C33 C32 N3 109.5(5) . . ?
C33 C32 H32 125.2 . . ?
N3 C32 H32 125.2 . . ?
C32 C33 N7 106.6(5) . . ?
C32 C33 H33 126.7 . . ?
N7 C33 H33 126.7 . . ?
C35 C34 C40 123.7(4) . 3_666 ?
C35 C34 C36 118.2(4) . 3_666 ?
C40 C34 C36 118.0(5) 3_666 3_666 ?
C36 C35 C34 123.6(4) . . ?
C36 C35 N7 118.1(4) . . ?
C34 C35 N7 118.3(4) . . ?
C35 C36 C37 123.5(5) . . ?
C35 C36 C34 118.2(5) . 3_666 ?
C37 C36 C34 118.3(5) . 3_666 ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C34 121.8(5) . 3_666 ?
C39 C40 H40 119.1 . . ?
C34 C40 H40 119.1 3_666 . ?
O2 C41 O4A 125.3(12) . . ?
O2 C41 O4B 121.8(8) . . ?
O2 C41 C42 116.6(6) . . ?
O4A C41 C42 104.7(11) . . ?
O4B C41 C42 118.8(7) . . ?
F4B C42 F6B 102.7(13) . . ?
F4B C42 F5B 138.2(19) . . ?
F6B C42 F5B 73.4(18) . . ?
F5A C42 F4A 93.7(17) . . ?
F5A C42 F6A 104.5(17) . . ?
F4A C42 F6A 130.4(18) . . ?
F4B C42 C41 118.8(8) . . ?
F6B C42 C41 113.4(14) . . ?
F5B C42 C41 99.7(14) . . ?
F5A C42 C41 124.7(12) . . ?
F4A C42 C41 112.4(7) . . ?
F6A C42 C41 94.3(14) . . ?
O1 C43 O3 128.7(6) . . ?
O1 C43 C44 114.5(5) . . ?
O3 C43 C44 116.8(6) . . ?
F3 C44 F1 106.5(6) . . ?
F3 C44 F2 105.4(5) . . ?
F1 C44 F2 105.1(6) . . ?
F3 C44 C43 114.6(5) . . ?
F1 C44 C43 110.5(5) . . ?
F2 C44 C43 114.0(6) . . ?
C42 F5B F6B 53.0(12) . . ?
C42 F6B F5B 53.6(12) . . ?
C50 O5 C51 108.8(5) . . ?
C49 O6 C52 109.9(5) . . ?
O6 C49 C50 111.1(6) . . ?
O6 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
O6 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
O5 C50 C49 110.7(6) . . ?
O5 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
O5 C51 C52 111.3(6) . . ?
O5 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O5 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O6 C52 C51 109.5(6) . . ?
O6 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O6 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C46 O7 C47 110.1(6) . . ?
C45 O8 C48 105.9(6) . . ?
O8 C45 C46 109.4(7) . . ?
O8 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O8 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O7 C46 C45 112.1(7) . . ?
O7 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
O7 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O7 C47 C48 109.1(8) . . ?
O7 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
O7 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O8 C48 C47 109.1(8) . . ?
O8 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O8 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.103


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_sv-2-33
_database_code_depnum_ccdc_archive 'CCDC 1549459'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H42 Cd N8 O6 S2, 2(C2 H4 O), 2(C2 H4 O), 2(C H4 O)'
_chemical_formula_sum            'C64 H66 Cd N8 O12 S2'
_chemical_formula_weight         1315.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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                   10.6432(3)
_cell_length_b                   13.3880(4)
_cell_length_c                   21.5624(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.374(2)
_cell_angle_gamma                90
_cell_volume                     3071.57(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    33328
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.58

_exptl_crystal_description       'hegonal plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   
;

STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            37774
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         25.168
_diffrn_reflns_theta_full        25.168
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5455
_reflns_number_gt                4506
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 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)+(0.0670P)²+9.6200P] 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         5455
_refine_ls_number_parameters     354
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.261
_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
Cd1 Cd 0.500000 0.000000 0.500000 0.03087(15) Uani 1 2 d S . P . .
S1 S 0.67137(15) 0.17380(14) 0.40802(7) 0.0687(4) Uani 1 1 d . . . . .
O1 O 0.6083(4) 0.1323(3) 0.46050(17) 0.0626(10) Uani 1 1 d . . . . .
O2 O 0.7983(4) 0.1373(7) 0.4045(3) 0.136(3) Uani 1 1 d . . . . .
O3 O 0.5984(4) 0.1625(4) 0.3509(2) 0.0825(14) Uani 1 1 d . . . . .
N1 N 0.4562(3) 0.0991(3) 0.58496(16) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.8135(3) 0.4484(3) 0.95054(15) 0.0351(8) Uani 1 1 d . . . . .
N3 N 0.4827(3) 0.1884(3) 0.66969(16) 0.0359(8) Uani 1 1 d . . . . .
N4 N 0.6839(3) 0.3784(3) 0.88306(16) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.5367(4) 0.1277(3) 0.6284(2) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.620693 0.108454 0.630379 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3442(4) 0.1442(4) 0.5992(2) 0.0437(11) Uani 1 1 d . . . . .
H2 H 0.269163 0.137320 0.576655 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3599(4) 0.2000(4) 0.6509(2) 0.0479(12) Uani 1 1 d . . . . .
H3 H 0.299367 0.238555 0.670040 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5410(4) 0.2341(3) 0.72337(19) 0.0337(9) Uani 1 1 d . . . . .
C5 C 0.5861(4) 0.3317(3) 0.71752(19) 0.0336(9) Uani 1 1 d . . . . .
C6 C 0.5839(4) 0.3844(4) 0.6606(2) 0.0424(11) Uani 1 1 d . . . . .
H6 H 0.552464 0.353394 0.624859 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6270(5) 0.4795(4) 0.6574(2) 0.0486(12) Uani 1 1 d . . . . .
H7 H 0.625978 0.512833 0.619569 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6734(5) 0.5283(4) 0.7113(2) 0.0473(12) Uani 1 1 d . . . . .
H8 H 0.701637 0.593831 0.708579 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6772(4) 0.4812(3) 0.7665(2) 0.0406(10) Uani 1 1 d . . . . .
H9 H 0.707494 0.514946 0.801470 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6357(4) 0.3805(3) 0.77211(19) 0.0341(9) Uani 1 1 d . . . . .
C11 C 0.6375(4) 0.3279(3) 0.82789(19) 0.0336(9) Uani 1 1 d . . . . .
C12 C 0.5950(4) 0.2303(3) 0.8335(2) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.5993(5) 0.1761(4) 0.8903(2) 0.0459(11) Uani 1 1 d . . . . .
H13 H 0.632131 0.206371 0.925999 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5563(5) 0.0812(4) 0.8932(3) 0.0548(13) Uani 1 1 d . . . . .
H14 H 0.560578 0.046827 0.930628 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5049(5) 0.0334(4) 0.8396(3) 0.0506(12) Uani 1 1 d . . . . .
H15 H 0.475063 -0.031673 0.842302 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4989(4) 0.0816(3) 0.7848(2) 0.0433(11) Uani 1 1 d . . . . .
H16 H 0.464773 0.049266 0.750141 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5442(4) 0.1817(3) 0.7790(2) 0.0354(9) Uani 1 1 d . . . . .
C18 C 0.8052(4) 0.3935(3) 0.90004(19) 0.0349(9) Uani 1 1 d . . . . .
H18 H 0.873540 0.368536 0.878922 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6107(4) 0.4267(4) 0.92536(19) 0.0387(10) Uani 1 1 d . . . . .
H19 H 0.523349 0.429261 0.925546 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6918(4) 0.4696(4) 0.9667(2) 0.0384(10) Uani 1 1 d . . . . .
H20 H 0.669010 0.507586 1.000753 0.046 Uiso 1 1 calc R U . . .
C24A C 0.7058(11) 0.4578(11) 0.3844(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H24A H 0.697725 0.504514 0.352631 0.082 Uiso 0.500(4) 1 calc R U P A 1
C25A C 0.6845(11) 0.3600(11) 0.3716(6) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H25A H 0.681646 0.330178 0.332691 0.082 Uiso 0.500(4) 1 calc R U P A 1
C26A C 0.7334(11) 0.3206(11) 0.4760(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H26A H 0.762518 0.267757 0.500372 0.082 Uiso 0.500(4) 1 calc R U P A 1
C27A C 0.7594(11) 0.4197(11) 0.4872(6) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H27A H 0.790456 0.443730 0.524985 0.082 Uiso 0.500(4) 1 calc R U P A 1
C28A C 0.7710(12) 0.5973(10) 0.4532(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H28A H 0.770951 0.639531 0.417194 0.103 Uiso 0.500(4) 1 calc R U P A 1
H28B H 0.853366 0.597095 0.472370 0.103 Uiso 0.500(4) 1 calc R U P A 1
H28C H 0.711269 0.622032 0.482065 0.103 Uiso 0.500(4) 1 calc R U P A 1
C24B C 0.7472(4) 0.3872(4) 0.4106(2) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
H24B H 0.810129 0.372791 0.382775 0.082 Uiso 0.500(4) 1 calc R U P A 2
C23 C 0.7330(5) 0.4840(3) 0.4326(2) 0.0687(4) Uani 1 1 d G . . . .
H23 H 0.786448 0.534357 0.419600 0.082 Uiso 0.500(4) 1 calc R U P A 2
C27B C 0.6388(6) 0.5056(4) 0.4742(3) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
C26B C 0.5589(5) 0.4303(5) 0.4936(3) 0.0687(4) Uani 0.500(4) 1 d DG . P A 2
H26B H 0.495932 0.444747 0.521436 0.082 Uiso 0.500(4) 1 calc R U P A 2
C25B C 0.5731(5) 0.3335(4) 0.4716(3) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
H25B H 0.519611 0.283181 0.484612 0.082 Uiso 0.500(4) 1 calc R U P A 2
C22 C 0.6672(5) 0.3120(3) 0.4300(2) 0.0687(4) Uani 1 1 d G . . . .
C28B C 0.6236(11) 0.6230(10) 0.4933(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 2
H28D H 0.678317 0.637790 0.528064 0.103 Uiso 0.500(4) 1 calc R U P A 2
H28E H 0.538095 0.635738 0.504123 0.103 Uiso 0.500(4) 1 calc R U P A 2
H28F H 0.645258 0.664392 0.458775 0.103 Uiso 0.500(4) 1 calc R U P A 2
O4 O 0.7541(9) 0.1056(5) 0.2487(4) 0.147(3) Uani 1 1 d . . . . .
H4 H 0.702611 0.119641 0.274977 0.221 Uiso 1 1 calc R U . . .
C21 C 0.8236(9) 0.0204(7) 0.2681(7) 0.142(5) Uani 1 1 d . . . . .
H21A H 0.877788 -0.000267 0.235561 0.214 Uiso 1 1 calc R U . . .
H21B H 0.766799 -0.032889 0.277561 0.214 Uiso 1 1 calc R U . . .
H21C H 0.873386 0.036590 0.304484 0.214 Uiso 1 1 calc R U . . .
O5A O 0.5413(9) 0.2097(7) 0.0957(5) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
O6A O 0.3175(10) 0.2959(8) 0.1370(6) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
C29A C 0.4586(12) 0.2578(11) 0.0559(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H29A H 0.463566 0.228074 0.015014 0.092 Uiso 0.500(4) 1 calc R U P A 1
H29B H 0.483110 0.327384 0.052560 0.092 Uiso 0.500(4) 1 calc R U P A 1
C30A C 0.3280(13) 0.2524(12) 0.0766(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H30A H 0.273395 0.287685 0.047334 0.092 Uiso 0.500(4) 1 calc R U P A 1
H30B H 0.301293 0.183181 0.077751 0.092 Uiso 0.500(4) 1 calc R U P A 1
C31A C 0.4017(14) 0.2462(12) 0.1797(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H31A H 0.376532 0.176854 0.183579 0.092 Uiso 0.500(4) 1 calc R U P A 1
H31B H 0.396422 0.277125 0.220197 0.092 Uiso 0.500(4) 1 calc R U P A 1
C32A C 0.5426(16) 0.2511(15) 0.1573(9) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H32A H 0.572075 0.319680 0.156814 0.092 Uiso 0.500(4) 1 calc R U P A 1
H32B H 0.597410 0.212566 0.184780 0.092 Uiso 0.500(4) 1 calc R U P A 1
O5B O 0.5702(11) 0.2351(9) 0.1419(7) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
O6B O 0.3259(10) 0.2984(8) 0.1767(6) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
C29B C 0.4979(13) 0.3017(11) 0.1071(8) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H29C H 0.514192 0.292140 0.063449 0.099 Uiso 0.500(4) 1 calc R U P A 2
H29D H 0.521930 0.369419 0.118094 0.099 Uiso 0.500(4) 1 calc R U P A 2
C30B C 0.3582(16) 0.2879(13) 0.1178(10) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H30C H 0.311814 0.336212 0.092738 0.099 Uiso 0.500(4) 1 calc R U P A 2
H30D H 0.333542 0.221822 0.103700 0.099 Uiso 0.500(4) 1 calc R U P A 2
C31B C 0.3984(14) 0.2359(12) 0.2164(9) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H31C H 0.379797 0.166412 0.207326 0.099 Uiso 0.500(4) 1 calc R U P A 2
H31D H 0.378075 0.248845 0.259243 0.099 Uiso 0.500(4) 1 calc R U P A 2
C32B C 0.5330(13) 0.2558(11) 0.2069(8) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H32C H 0.582861 0.214567 0.235038 0.099 Uiso 0.500(4) 1 calc R U P A 2
H32D H 0.550808 0.325176 0.216674 0.099 Uiso 0.500(4) 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
Cd1 O1 2.289(3) 3_656 ?
Cd1 O1 2.289(3) . ?
Cd1 N1 2.318(3) . ?
Cd1 N1 2.318(3) 3_656 ?
Cd1 N2 2.335(3) 4_565 ?
Cd1 N2 2.335(3) 2_646 ?
S1 O2 1.440(6) . ?
S1 O1 1.441(4) . ?
S1 O3 1.447(4) . ?
S1 C22 1.911(5) . ?
N1 C1 1.312(5) . ?
N1 C2 1.378(6) . ?
N2 C18 1.315(5) . ?
N2 C20 1.379(6) . ?
N3 C1 1.345(6) . ?
N3 C3 1.367(6) . ?
N3 C4 1.437(5) . ?
N4 C18 1.348(5) . ?
N4 C19 1.375(5) . ?
N4 C11 1.445(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C17 1.389(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.416(6) . ?
C5 C10 1.436(6) . ?
C6 C7 1.356(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.347(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.424(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.423(6) . ?
C12 C17 1.439(6) . ?
C13 C14 1.352(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.346(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(6) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.355(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C24A C23 1.128(13) . ?
C24A C25A 1.356(19) . ?
C24A H24A 0.9300 . ?
C25A C22 1.430(12) . ?
C25A H25A 0.9300 . ?
C26A C22 1.207(12) . ?
C26A C27A 1.376(19) . ?
C26A H26A 0.9300 . ?
C27A C23 1.479(12) . ?
C27A H27A 0.9300 . ?
C28A C23 1.628(14) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C24B C23 1.3900 . ?
C24B C22 1.3900 . ?
C24B H24B 0.9300 . ?
C23 C27B 1.3900 . ?
C23 H23 0.9300 . ?
C27B C26B 1.3900 . ?
C27B C28B 1.634(15) . ?
C26B C25B 1.3900 . ?
C26B H26B 0.9300 . ?
C25B C22 1.3900 . ?
C25B H25B 0.9300 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
O4 C21 1.417(12) . ?
O4 H4 0.8200 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O5A C29A 1.375(16) . ?
O5A C32A 1.44(2) . ?
O6A C31A 1.432(18) . ?
O6A C30A 1.435(19) . ?
C29A C30A 1.472(18) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.59(2) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
O5B C29B 1.39(2) . ?
O5B C32B 1.49(2) . ?
O6B C30B 1.33(2) . ?
O6B C31B 1.414(19) . ?
C29B C30B 1.52(2) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.476(19) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 3_656 . ?
O1 Cd1 N1 92.07(13) 3_656 . ?
O1 Cd1 N1 87.94(13) . . ?
O1 Cd1 N1 87.93(13) 3_656 3_656 ?
O1 Cd1 N1 92.06(13) . 3_656 ?
N1 Cd1 N1 180.0 . 3_656 ?
O1 Cd1 N2 88.22(14) 3_656 4_565 ?
O1 Cd1 N2 91.78(14) . 4_565 ?
N1 Cd1 N2 90.40(12) . 4_565 ?
N1 Cd1 N2 89.60(12) 3_656 4_565 ?
O1 Cd1 N2 91.78(14) 3_656 2_646 ?
O1 Cd1 N2 88.22(14) . 2_646 ?
N1 Cd1 N2 89.60(12) . 2_646 ?
N1 Cd1 N2 90.40(12) 3_656 2_646 ?
N2 Cd1 N2 180.00(15) 4_565 2_646 ?
O2 S1 O1 111.5(3) . . ?
O2 S1 O3 113.8(4) . . ?
O1 S1 O3 112.1(3) . . ?
O2 S1 C22 111.7(4) . . ?
O1 S1 C22 99.4(2) . . ?
O3 S1 C22 107.3(3) . . ?
S1 O1 Cd1 147.0(3) . . ?
C1 N1 C2 105.4(4) . . ?
C1 N1 Cd1 126.2(3) . . ?
C2 N1 Cd1 128.3(3) . . ?
C18 N2 C20 106.2(3) . . ?
C18 N2 Cd1 125.7(3) . 2_656 ?
C20 N2 Cd1 128.1(3) . 2_656 ?
C1 N3 C3 107.1(4) . . ?
C1 N3 C4 127.4(4) . . ?
C3 N3 C4 125.5(4) . . ?
C18 N4 C19 107.7(3) . . ?
C18 N4 C11 126.9(4) . . ?
C19 N4 C11 125.3(4) . . ?
N1 C1 N3 111.5(4) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
C3 C2 N1 109.7(4) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N3 106.3(4) . . ?
C2 C3 H3 126.9 . . ?
N3 C3 H3 126.9 . . ?
C17 C4 C5 123.3(4) . . ?
C17 C4 N3 118.7(4) . . ?
C5 C4 N3 117.9(4) . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 C10 118.1(4) . . ?
C6 C5 C10 118.8(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 C5 118.3(4) . . ?
C9 C10 C5 118.0(4) . . ?
C12 C11 C10 123.6(4) . . ?
C12 C11 N4 118.3(4) . . ?
C10 C11 N4 118.1(4) . . ?
C11 C12 C13 123.4(4) . . ?
C11 C12 C17 118.1(4) . . ?
C13 C12 C17 118.5(4) . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C4 C17 C16 123.3(4) . . ?
C4 C17 C12 118.5(4) . . ?
C16 C17 C12 118.2(4) . . ?
N2 C18 N4 110.8(4) . . ?
N2 C18 H18 124.6 . . ?
N4 C18 H18 124.6 . . ?
C20 C19 N4 105.9(4) . . ?
C20 C19 H19 127.1 . . ?
N4 C19 H19 127.1 . . ?
C19 C20 N2 109.5(4) . . ?
C19 C20 H20 125.2 . . ?
N2 C20 H20 125.2 . . ?
C23 C24A C25A 121.7(11) . . ?
C23 C24A H24A 119.2 . . ?
C25A C24A H24A 119.2 . . ?
C24A C25A C22 106.3(11) . . ?
C24A C25A H25A 126.9 . . ?
C22 C25A H25A 126.9 . . ?
C22 C26A C27A 110.3(11) . . ?
C22 C26A H26A 124.8 . . ?
C27A C26A H26A 124.8 . . ?
C26A C27A C23 112.9(10) . . ?
C26A C27A H27A 123.6 . . ?
C23 C27A H27A 123.6 . . ?
C23 C28A H28A 109.5 . . ?
C23 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C23 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C23 C24B C22 120.0 . . ?
C23 C24B H24B 120.0 . . ?
C22 C24B H24B 120.0 . . ?
C27B C23 C24B 120.0 . . ?
C24A C23 C27A 126.3(10) . . ?
C24A C23 C28A 126.6(9) . . ?
C27A C23 C28A 106.5(7) . . ?
C27B C23 H23 120.0 . . ?
C24B C23 H23 120.0 . . ?
C23 C27B C26B 120.0 . . ?
C23 C27B C28B 116.1(5) . . ?
C26B C27B C28B 123.8(5) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C25B C22 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C22 C25B H25B 120.0 . . ?
C25B C22 C24B 120.0 . . ?
C26A C22 C25A 126.5(8) . . ?
C26A C22 S1 106.3(8) . . ?
C25B C22 S1 112.5(3) . . ?
C24B C22 S1 127.5(3) . . ?
C25A C22 S1 102.3(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C21 O4 H4 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29A O5A C32A 112.8(11) . . ?
C31A O6A C30A 109.5(11) . . ?
O5A C29A C30A 112.5(12) . . ?
O5A C29A H29A 109.1 . . ?
C30A C29A H29A 109.1 . . ?
O5A C29A H29B 109.1 . . ?
C30A C29A H29B 109.1 . . ?
H29A C29A H29B 107.8 . . ?
O6A C30A C29A 110.5(14) . . ?
O6A C30A H30A 109.6 . . ?
C29A C30A H30A 109.6 . . ?
O6A C30A H30B 109.6 . . ?
C29A C30A H30B 109.6 . . ?
H30A C30A H30B 108.1 . . ?
O6A C31A C32A 111.5(13) . . ?
O6A C31A H31A 109.3 . . ?
C32A C31A H31A 109.3 . . ?
O6A C31A H31B 109.3 . . ?
C32A C31A H31B 109.3 . . ?
H31A C31A H31B 108.0 . . ?
O5A C32A C31A 106.0(15) . . ?
O5A C32A H32A 110.5 . . ?
C31A C32A H32A 110.5 . . ?
O5A C32A H32B 110.5 . . ?
C31A C32A H32B 110.5 . . ?
H32A C32A H32B 108.7 . . ?
C29B O5B C32B 103.3(11) . . ?
C30B O6B C31B 111.4(12) . . ?
O5B C29B C30B 111.9(13) . . ?
O5B C29B H29C 109.2 . . ?
C30B C29B H29C 109.2 . . ?
O5B C29B H29D 109.2 . . ?
C30B C29B H29D 109.2 . . ?
H29C C29B H29D 107.9 . . ?
O6B C30B C29B 114.1(16) . . ?
O6B C30B H30C 108.7 . . ?
C29B C30B H30C 108.7 . . ?
O6B C30B H30D 108.7 . . ?
C29B C30B H30D 108.7 . . ?
H30C C30B H30D 107.6 . . ?
O6B C31B C32B 109.0(13) . . ?
O6B C31B H31C 109.9 . . ?
C32B C31B H31C 109.9 . . ?
O6B C31B H31D 109.9 . . ?
C32B C31B H31D 109.9 . . ?
H31C C31B H31D 108.3 . . ?
C31B C32B O5B 112.2(14) . . ?
C31B C32B H32C 109.2 . . ?
O5B C32B H32C 109.2 . . ?
C31B C32B H32D 109.2 . . ?
O5B C32B H32D 109.2 . . ?
H32C C32B H32D 107.9 . . ?

_refine_diff_density_max         1.909
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.088


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1549446'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-12-01 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         'C54 H42 N8 O6 S2 Zn,2(C H2 Cl2),2(C H4 O)'
_chemical_formula_sum            'C58 H54 Cl4 N8 O8 S2 Zn'
_chemical_formula_weight         1262.38

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'
S S 0.1246 0.1234 '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                   11.7749(19)
_cell_length_b                   12.2678(19)
_cell_length_c                   12.1740(19)
_cell_angle_alpha                111.157(12)
_cell_angle_beta                 93.629(13)
_cell_angle_gamma                110.389(12)
_cell_volume                     1500.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    17453
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      25.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1359
_exptl_absorpt_correction_T_max  0.4275
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            19284
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         25.172
_diffrn_reflns_theta_full        25.172
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5343
_reflns_number_gt                4448
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 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)+(0.0647P)²+0.4657P] 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         5343
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.5000 0.5000 0.5000 0.04455(16) Uani 1 2 d S . P . .
S1 S 0.73284(7) 0.57426(7) 0.75089(6) 0.0537(2) Uani 1 1 d . . . . .
O1 O 0.6458(2) 0.5469(2) 0.64498(19) 0.0672(6) Uani 1 1 d . . . . .
O2 O 0.7706(3) 0.4718(2) 0.7384(3) 0.0798(7) Uani 1 1 d . . . . .
O3 O 0.6873(2) 0.6173(2) 0.85978(19) 0.0721(7) Uani 1 1 d . . . . .
N1 N 0.3691(2) 0.3885(2) 0.5707(2) 0.0513(6) Uani 1 1 d . . . . .
N2 N 0.2086(2) 0.2327(2) 0.5767(2) 0.0502(6) Uani 1 1 d . . . . .
N3 N 0.5296(2) 0.3345(2) 0.3929(2) 0.0520(6) Uani 1 1 d . . . . .
N4 N 0.5352(3) 0.1741(2) 0.2392(2) 0.0558(6) Uani 1 1 d . . . . .
C1 C 0.3685(3) 0.4065(3) 0.6894(3) 0.0572(8) Uani 1 1 d . . . . .
H1 H 0.4270 0.4742 0.7559 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2707(3) 0.3113(3) 0.6948(3) 0.0568(8) Uani 1 1 d . . . . .
H2 H 0.2495 0.3009 0.7637 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2719(3) 0.2833(3) 0.5063(3) 0.0514(7) Uani 1 1 d . . . . .
H3 H 0.2493 0.2479 0.4226 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4983(3) 0.2719(3) 0.2741(2) 0.0530(7) Uani 1 1 d . . . . .
H4 H 0.4568 0.2923 0.2219 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5891(4) 0.2743(3) 0.4351(3) 0.0644(9) Uani 1 1 d . . . . .
H5 H 0.6216 0.2981 0.5158 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5932(4) 0.1757(3) 0.3421(3) 0.0715(10) Uani 1 1 d . . . . .
H6 H 0.6283 0.1197 0.3462 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6134(3) 0.1090(3) 0.0560(3) 0.0545(7) Uani 1 1 d . . . . .
C8 C 0.5162(3) 0.0856(3) 0.1162(2) 0.0537(7) Uani 1 1 d . . . . .
C9 C 0.4040(3) -0.0188(3) 0.0655(3) 0.0542(7) Uani 1 1 d . . . . .
C10 C 0.3053(3) -0.0438(3) 0.1272(3) 0.0662(9) Uani 1 1 d . . . . .
H10 H 0.3156 0.0127 0.2062 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1976(4) -0.1469(4) 0.0741(3) 0.0737(10) Uani 1 1 d . . . . .
H11 H 0.1346 -0.1603 0.1162 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1802(4) -0.2350(4) -0.0459(3) 0.0741(10) Uani 1 1 d . . . . .
H12 H 0.1057 -0.3061 -0.0819 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2709(3) -0.2169(3) -0.1085(3) 0.0656(8) Uani 1 1 d . . . . .
H13 H 0.2576 -0.2757 -0.1871 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1176(3) 0.0012(3) 0.4801(2) 0.0482(6) Uani 1 1 d . . . . .
C15 C 0.1017(3) 0.1141(3) 0.5366(2) 0.0477(6) Uani 1 1 d . . . . .
C16 C -0.0122(3) 0.1178(3) 0.5577(2) 0.0484(6) Uani 1 1 d . . . . .
C17 C -0.0294(3) 0.2328(3) 0.6127(3) 0.0609(8) Uani 1 1 d . . . . .
H17 H 0.0382 0.3104 0.6378 0.073 Uiso 1 1 calc R U . . .
C18 C -0.1423(4) 0.2318(3) 0.6292(3) 0.0711(9) Uani 1 1 d . . . . .
H18 H -0.1513 0.3083 0.6661 0.085 Uiso 1 1 calc R U . . .
C19 C -0.2463(3) 0.1151(4) 0.5905(3) 0.0697(9) Uani 1 1 d . . . . .
H19 H -0.3236 0.1157 0.6015 0.084 Uiso 1 1 calc R U . . .
C20 C -0.2357(3) 0.0026(3) 0.5379(3) 0.0591(8) Uani 1 1 d . . . . .
H20 H -0.3055 -0.0731 0.5131 0.071 Uiso 1 1 calc R U . . .
C21 C 1.1854(4) 1.0218(5) 0.7838(5) 0.1118(17) Uani 1 1 d . . . . .
H21A H 1.1665 1.0952 0.7983 0.168 Uiso 1 1 calc R U . . .
H21B H 1.2166 1.0018 0.7113 0.168 Uiso 1 1 calc R U . . .
H21C H 1.2471 1.0396 0.8506 0.168 Uiso 1 1 calc R U . . .
C22 C 1.0699(3) 0.9104(4) 0.7701(4) 0.0756(10) Uani 1 1 d . . . . .
C23 C 0.9837(4) 0.9289(4) 0.8384(4) 0.0773(10) Uani 1 1 d . . . . .
H23 H 0.9942 1.0114 0.8877 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8820(3) 0.8270(3) 0.8349(3) 0.0658(8) Uani 1 1 d . . . . .
H24 H 0.8257 0.8410 0.8828 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8644(3) 0.7050(3) 0.7603(2) 0.0544(7) Uani 1 1 d . . . . .
C26 C 0.9485(3) 0.6852(4) 0.6876(3) 0.0696(9) Uani 1 1 d . . . . .
H26 H 0.9364 0.6030 0.6355 0.083 Uiso 1 1 calc R U . . .
C27 C 1.0494(4) 0.7881(4) 0.6936(4) 0.0787(10) Uani 1 1 d . . . . .
H27 H 1.1051 0.7746 0.6447 0.094 Uiso 1 1 calc R U . . .
O4 O 0.8680(3) 0.6870(3) 1.0726(3) 0.1055(10) Uani 1 1 d . . . . .
H4A H 0.8070 0.6704 1.0233 0.158 Uiso 1 1 calc R U . . .
C28 C 0.8841(5) 0.5753(5) 1.0566(4) 0.1108(16) Uani 1 1 d . . . . .
H28A H 0.8894 0.5341 0.9746 0.166 Uiso 1 1 calc R U . . .
H28B H 0.8148 0.5193 1.0742 0.166 Uiso 1 1 calc R U . . .
H28C H 0.9591 0.5956 1.1099 0.166 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51605(13) 0.67680(13) 1.03113(11) 0.1078(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50767(11) 0.82848(12) 1.27293(11) 0.1017(4) Uani 1 1 d . . . . .
C29 C 0.4245(4) 0.6990(4) 1.1368(4) 0.0942(13) Uani 1 1 d . . . . .
H29A H 0.3905 0.6225 1.1514 0.113 Uiso 1 1 calc R U . . .
H29B H 0.3556 0.7126 1.1044 0.113 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 N1 2.129(2) . ?
Zn1 N1 2.129(2) 2_666 ?
Zn1 N3 2.141(2) 2_666 ?
Zn1 N3 2.141(2) . ?
Zn1 O1 2.142(2) . ?
Zn1 O1 2.142(2) 2_666 ?
S1 O2 1.435(3) . ?
S1 O3 1.451(2) . ?
S1 O1 1.451(2) . ?
S1 C25 1.760(3) . ?
N1 C3 1.311(3) . ?
N1 C1 1.382(4) . ?
N2 C3 1.347(3) . ?
N2 C2 1.381(4) . ?
N2 C15 1.440(3) . ?
N3 C4 1.324(3) . ?
N3 C5 1.374(4) . ?
N4 C4 1.350(4) . ?
N4 C6 1.378(4) . ?
N4 C8 1.445(3) . ?
C1 C2 1.349(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.344(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.400(4) . ?
C7 C13 1.428(4) 2_655 ?
C7 C9 1.441(4) 2_655 ?
C8 C9 1.383(4) . ?
C9 C10 1.427(4) . ?
C9 C7 1.441(4) 2_655 ?
C10 C11 1.347(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.419(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(5) . ?
C12 H12 0.9300 . ?
C13 C7 1.428(4) 2_655 ?
C13 H13 0.9300 . ?
C14 C15 1.391(4) . ?
C14 C20 1.435(4) 2_556 ?
C14 C16 1.437(4) 2_556 ?
C15 C16 1.394(4) . ?
C16 C17 1.419(4) . ?
C16 C14 1.437(4) 2_556 ?
C17 C18 1.353(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(5) . ?
C19 H19 0.9300 . ?
C20 C14 1.435(4) 2_556 ?
C20 H20 0.9300 . ?
C21 C22 1.502(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.375(6) . ?
C22 C23 1.380(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(5) . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O4 C28 1.395(6) . ?
O4 H4A 0.8200 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 C29 1.737(4) . ?
Cl2 C29 1.744(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.00(10) . 2_666 ?
N1 Zn1 N3 90.42(9) . 2_666 ?
N1 Zn1 N3 89.58(9) 2_666 2_666 ?
N1 Zn1 N3 89.58(9) . . ?
N1 Zn1 N3 90.42(9) 2_666 . ?
N3 Zn1 N3 180.0 2_666 . ?
N1 Zn1 O1 90.20(9) . . ?
N1 Zn1 O1 89.80(9) 2_666 . ?
N3 Zn1 O1 89.26(10) 2_666 . ?
N3 Zn1 O1 90.74(10) . . ?
N1 Zn1 O1 89.80(9) . 2_666 ?
N1 Zn1 O1 90.20(9) 2_666 2_666 ?
N3 Zn1 O1 90.74(10) 2_666 2_666 ?
N3 Zn1 O1 89.26(10) . 2_666 ?
O1 Zn1 O1 180.0 . 2_666 ?
O2 S1 O3 113.55(16) . . ?
O2 S1 O1 112.92(16) . . ?
O3 S1 O1 111.22(15) . . ?
O2 S1 C25 107.55(16) . . ?
O3 S1 C25 106.69(14) . . ?
O1 S1 C25 104.18(14) . . ?
S1 O1 Zn1 173.07(15) . . ?
C3 N1 C1 105.5(2) . . ?
C3 N1 Zn1 125.43(19) . . ?
C1 N1 Zn1 129.08(19) . . ?
C3 N2 C2 107.2(2) . . ?
C3 N2 C15 126.7(2) . . ?
C2 N2 C15 126.0(2) . . ?
C4 N3 C5 106.2(2) . . ?
C4 N3 Zn1 127.6(2) . . ?
C5 N3 Zn1 126.14(19) . . ?
C4 N4 C6 107.3(2) . . ?
C4 N4 C8 125.5(3) . . ?
C6 N4 C8 127.2(3) . . ?
C2 C1 N1 110.1(3) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 105.7(3) . . ?
C1 C2 H2 127.2 . . ?
N2 C2 H2 127.2 . . ?
N1 C3 N2 111.6(2) . . ?
N1 C3 H3 124.2 . . ?
N2 C3 H3 124.2 . . ?
N3 C4 N4 110.4(3) . . ?
N3 C4 H4 124.8 . . ?
N4 C4 H4 124.8 . . ?
C6 C5 N3 109.7(3) . . ?
C6 C5 H5 125.1 . . ?
N3 C5 H5 125.1 . . ?
C5 C6 N4 106.4(3) . . ?
C5 C6 H6 126.8 . . ?
N4 C6 H6 126.8 . . ?
C8 C7 C13 123.7(3) . 2_655 ?
C8 C7 C9 118.2(3) . 2_655 ?
C13 C7 C9 118.2(3) 2_655 2_655 ?
C9 C8 C7 123.8(3) . . ?
C9 C8 N4 118.1(3) . . ?
C7 C8 N4 118.1(3) . . ?
C8 C9 C10 123.9(3) . . ?
C8 C9 C7 118.1(3) . 2_655 ?
C10 C9 C7 118.0(3) . 2_655 ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C7 121.2(3) . 2_655 ?
C12 C13 H13 119.4 . . ?
C7 C13 H13 119.4 2_655 . ?
C15 C14 C20 123.2(3) . 2_556 ?
C15 C14 C16 118.8(3) . 2_556 ?
C20 C14 C16 118.0(3) 2_556 2_556 ?
C14 C15 C16 123.2(2) . . ?
C14 C15 N2 118.3(3) . . ?
C16 C15 N2 118.5(2) . . ?
C15 C16 C17 123.4(3) . . ?
C15 C16 C14 118.0(3) . 2_556 ?
C17 C16 C14 118.6(3) . 2_556 ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C14 120.7(3) . 2_556 ?
C19 C20 H20 119.7 . . ?
C14 C20 H20 119.7 2_556 . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.4(3) . . ?
C27 C22 C21 121.4(4) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 S1 120.4(3) . . ?
C26 C25 S1 119.9(2) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.5(4) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C28 O4 H4A 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C29 Cl2 112.2(2) . . ?
Cl1 C29 H29A 109.2 . . ?
Cl2 C29 H29A 109.2 . . ?
Cl1 C29 H29B 109.2 . . ?
Cl2 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 0.1(4) . . . . ?
Zn1 N1 C1 C2 -178.0(2) . . . . ?
N1 C1 C2 N2 -0.3(4) . . . . ?
C3 N2 C2 C1 0.4(4) . . . . ?
C15 N2 C2 C1 176.2(3) . . . . ?
C1 N1 C3 N2 0.2(4) . . . . ?
Zn1 N1 C3 N2 178.3(2) . . . . ?
C2 N2 C3 N1 -0.3(4) . . . . ?
C15 N2 C3 N1 -176.2(3) . . . . ?
C5 N3 C4 N4 0.2(3) . . . . ?
Zn1 N3 C4 N4 178.48(19) . . . . ?
C6 N4 C4 N3 -0.2(4) . . . . ?
C8 N4 C4 N3 179.9(3) . . . . ?
C4 N3 C5 C6 -0.1(4) . . . . ?
Zn1 N3 C5 C6 -178.5(2) . . . . ?
N3 C5 C6 N4 0.0(4) . . . . ?
C4 N4 C6 C5 0.1(4) . . . . ?
C8 N4 C6 C5 -180.0(3) . . . . ?
C13 C7 C8 C9 180.0(3) 2_655 . . . ?
C9 C7 C8 C9 -0.5(5) 2_655 . . . ?
C13 C7 C8 N4 -1.3(5) 2_655 . . . ?
C9 C7 C8 N4 178.3(3) 2_655 . . . ?
C4 N4 C8 C9 -84.6(4) . . . . ?
C6 N4 C8 C9 95.5(4) . . . . ?
C4 N4 C8 C7 96.6(4) . . . . ?
C6 N4 C8 C7 -83.3(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
N4 C8 C9 C10 0.6(5) . . . . ?
C7 C8 C9 C7 0.5(5) . . . 2_655 ?
N4 C8 C9 C7 -178.3(3) . . . 2_655 ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C7 C9 C10 C11 -1.1(5) 2_655 . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C7 0.1(6) . . . 2_655 ?
C20 C14 C15 C16 -177.8(3) 2_556 . . . ?
C16 C14 C15 C16 -0.6(5) 2_556 . . . ?
C20 C14 C15 N2 1.3(4) 2_556 . . . ?
C16 C14 C15 N2 178.5(2) 2_556 . . . ?
C3 N2 C15 C14 68.5(4) . . . . ?
C2 N2 C15 C14 -106.6(4) . . . . ?
C3 N2 C15 C16 -112.4(3) . . . . ?
C2 N2 C15 C16 72.5(4) . . . . ?
C14 C15 C16 C17 -178.4(3) . . . . ?
N2 C15 C16 C17 2.5(4) . . . . ?
C14 C15 C16 C14 0.6(5) . . . 2_556 ?
N2 C15 C16 C14 -178.5(2) . . . 2_556 ?
C15 C16 C17 C18 178.7(3) . . . . ?
C14 C16 C17 C18 -0.3(5) 2_556 . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C14 0.0(5) . . . 2_556 ?
C27 C22 C23 C24 3.1(6) . . . . ?
C21 C22 C23 C24 -174.5(4) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C23 C24 C25 S1 -178.0(3) . . . . ?
O2 S1 C25 C24 -143.1(3) . . . . ?
O3 S1 C25 C24 -21.0(3) . . . . ?
O1 S1 C25 C24 96.8(3) . . . . ?
O2 S1 C25 C26 39.8(3) . . . . ?
O3 S1 C25 C26 161.9(3) . . . . ?
O1 S1 C25 C26 -80.3(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
S1 C25 C26 C27 178.5(3) . . . . ?
C25 C26 C27 C22 0.3(6) . . . . ?
C23 C22 C27 C26 -2.5(6) . . . . ?
C21 C22 C27 C26 175.0(4) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.059


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_sv-1-47
_database_code_depnum_ccdc_archive 'CCDC 1549445'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2016-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 Cd N8 O6 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H46 Cd Cl4 N8 O6 S2'
_chemical_formula_weight         1245.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.2922(9)
_cell_length_b                   22.5731(13)
_cell_length_c                   13.4673(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.281(7)
_cell_angle_gamma                90
_cell_volume                     2820.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7259
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35509
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.192
_diffrn_reflns_theta_max         25.192
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2106
_reflns_number_total             5004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      0.803
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C18(H18), C1(H1), C20(H20), C19(H19), C9(H9), C6(H6),
 C16(H16), C8(H8), C13(H13), C14(H14), C7(H7), C24(H24), C15(H15), C26(H26),
 C23(H23), C27(H27)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.000000 0.500000 1.000000 0.0402(2) Uani 1 2 d S T P . .
S1 S 0.86547(16) 0.49707(13) 0.74029(10) 0.0561(4) Uani 1 1 d . . . . .
N2 N 1.2182(7) 0.6590(3) 0.8884(5) 0.0462(16) Uani 1 1 d . . . . .
O1 O 0.8747(5) 0.5031(3) 0.8468(3) 0.0677(11) Uani 1 1 d . . . . .
N1 N 1.1474(6) 0.5776(3) 0.9610(5) 0.0480(17) Uani 1 1 d . . . . .
N4 N 1.3421(6) 0.9261(3) 0.5459(5) 0.0520(17) Uani 1 1 d . . . . .
N3 N 1.2686(7) 0.8438(3) 0.6128(5) 0.0528(18) Uani 1 1 d . . . . .
O3 O 0.8888(7) 0.4358(3) 0.7140(5) 0.107(2) Uani 1 1 d . . . . .
C11 C 1.2562(9) 0.7956(4) 0.6842(6) 0.052(2) Uani 1 1 d . . . . .
C3 C 1.1438(9) 0.6088(3) 0.8790(6) 0.053(2) Uani 1 1 d . . . . .
H3 H 1.094461 0.597016 0.820300 0.063 Uiso 1 1 calc R . . . .
C5 C 1.3531(8) 0.7104(3) 0.7680(6) 0.0438(19) Uani 1 1 d . . . . .
C2 C 1.2689(8) 0.6607(3) 0.9854(7) 0.055(2) Uani 1 1 d . . . . .
H2 H 1.323317 0.691006 1.015384 0.066 Uiso 1 1 calc R . . . .
C4 C 1.2304(8) 0.7041(3) 0.8171(6) 0.046(2) Uani 1 1 d . . . . .
C18 C 1.3503(7) 0.8942(3) 0.6278(6) 0.047(2) Uani 1 1 d . . . . .
H18 H 1.402715 0.904065 0.686336 0.057 Uiso 1 1 calc R . . . .
C10 C 1.3683(9) 0.7574(4) 0.6982(6) 0.053(2) Uani 1 1 d . . . . .
C1 C 1.2268(8) 0.6112(3) 1.0299(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 1.247609 0.601068 1.096147 0.064 Uiso 1 1 calc R . . . .
C12 C 1.1244(8) 0.7934(4) 0.7340(6) 0.052(2) Uani 1 1 d . . . . .
C17 C 1.1142(9) 0.7440(3) 0.8031(6) 0.050(2) Uani 1 1 d . . . . .
C20 C 1.2522(9) 0.8967(4) 0.4792(6) 0.063(2) Uani 1 1 d . . . . .
H20 H 1.227597 0.910138 0.415242 0.076 Uiso 1 1 calc R . . . .
C19 C 1.2033(9) 0.8456(4) 0.5173(6) 0.065(2) Uani 1 1 d . . . . .
H19 H 1.140608 0.818174 0.486798 0.078 Uiso 1 1 calc R . . . .
O2 O 0.9501(8) 0.5382(4) 0.6939(5) 0.142(3) Uani 1 1 d . . . . .
C9 C 1.4969(9) 0.7613(4) 0.6479(6) 0.066(3) Uani 1 1 d . . . . .
H9 H 1.506197 0.791476 0.601622 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6880(8) 0.5127(4) 0.7019(5) 0.075(3) Uani 1 1 d . U . . .
C6 C 1.4703(9) 0.6716(3) 0.7839(6) 0.057(2) Uani 1 1 d . . . . .
H6 H 1.461243 0.640491 0.828400 0.068 Uiso 1 1 calc R . . . .
C16 C 0.9846(9) 0.7409(4) 0.8562(6) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.971953 0.709831 0.900073 0.080 Uiso 1 1 calc R . . . .
C8 C 1.6058(10) 0.7234(4) 0.6644(7) 0.078(3) Uani 1 1 d . . . . .
H8 H 1.687912 0.726782 0.628443 0.094 Uiso 1 1 calc R . . . .
C13 C 1.0102(9) 0.8357(4) 0.7233(7) 0.067(3) Uani 1 1 d . . . . .
H13 H 1.014445 0.866370 0.677421 0.081 Uiso 1 1 calc R . . . .
C14 C 0.8989(10) 0.8309(4) 0.7788(8) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.829231 0.860519 0.775406 0.099 Uiso 1 1 calc R . . . .
C7 C 1.5965(10) 0.6769(4) 0.7380(7) 0.077(3) Uani 1 1 d . . . . .
H7 H 1.673787 0.651731 0.753273 0.093 Uiso 1 1 calc R . . . .
C24 C 0.5748(8) 0.5011(5) 0.7573(6) 0.085(2) Uani 1 1 d . U . . .
H24 H 0.591683 0.484382 0.820005 0.103 Uiso 1 1 calc R . . . .
C15 C 0.8810(10) 0.7826(5) 0.8432(8) 0.088(3) Uani 1 1 d . . . . .
H15 H 0.796927 0.779421 0.877089 0.106 Uiso 1 1 calc R . . . .
C26 C 0.6620(10) 0.5413(5) 0.6102(7) 0.119(4) Uani 1 1 d . U . . .
H26 H 0.738871 0.549336 0.571017 0.143 Uiso 1 1 calc R . . . .
C23 C 0.4336(11) 0.5133(5) 0.7235(10) 0.120(4) Uani 1 1 d . U . . .
H23 H 0.356376 0.501805 0.760050 0.144 Uiso 1 1 calc R . . . .
C27 C 0.5252(13) 0.5576(7) 0.5773(9) 0.147(5) Uani 1 1 d . U . . .
H27 H 0.509907 0.578139 0.517723 0.176 Uiso 1 1 calc R . . . .
C22 C 0.4112(12) 0.5433(6) 0.6332(10) 0.128(4) Uani 1 1 d . U . . .
C21 C 0.2586(12) 0.5641(8) 0.5942(11) 0.208(8) Uani 1 1 d . U . . .
H21A H 0.186695 0.542958 0.628387 0.312 Uiso 1 1 calc GR . . . .
H21B H 0.246126 0.556384 0.524114 0.312 Uiso 1 1 calc GR . . . .
H21C H 0.248758 0.605824 0.605949 0.312 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.0209(6) 0.69243(17) 0.5301(5) 0.240(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8021(4) 0.6366(2) 0.4220(3) 0.196(2) Uani 1 1 d . . . . .
C28 C 0.9725(12) 0.6270(5) 0.4836(9) 0.130(4) Uani 1 1 d . . . . .
H28A H 0.967395 0.597959 0.536444 0.156 Uiso 1 1 calc R . . . .
H28B H 1.041740 0.613377 0.437414 0.156 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.312(4) 3_767 ?
Cd1 O1 2.312(4) . ?
Cd1 N1 2.303(6) . ?
Cd1 N1 2.303(6) 3_767 ?
Cd1 N4 2.328(6) 4_576 ?
Cd1 N4 2.328(6) 2_746 ?
S1 O1 1.438(4) . ?
S1 O3 1.447(6) . ?
S1 O2 1.389(6) . ?
S1 C25 1.736(8) . ?
N2 C3 1.330(8) . ?
N2 C2 1.363(9) . ?
N2 C4 1.410(8) . ?
N1 C3 1.307(9) . ?
N1 C1 1.379(8) . ?
N4 Cd1 2.328(6) 2_756 ?
N4 C18 1.316(9) . ?
N4 C20 1.363(9) . ?
N3 C11 1.461(9) . ?
N3 C18 1.375(8) . ?
N3 C19 1.392(9) . ?
C11 C10 1.358(10) . ?
C11 C12 1.430(10) . ?
C3 H3 0.9300 . ?
C5 C4 1.357(9) . ?
C5 C10 1.430(10) . ?
C5 C6 1.405(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.337(9) . ?
C4 C17 1.410(10) . ?
C18 H18 0.9300 . ?
C10 C9 1.409(10) . ?
C1 H1 0.9300 . ?
C12 C17 1.459(9) . ?
C12 C13 1.429(10) . ?
C17 C16 1.437(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.350(10) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.334(11) . ?
C25 C24 1.350(10) . ?
C25 C26 1.401(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.351(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.449(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.315(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(12) . ?
C7 H7 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.391(12) . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.373(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.398(15) . ?
C27 H27 0.9300 . ?
C27 C22 1.373(16) . ?
C22 C21 1.556(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 C28 1.657(11) . ?
Cl2 C28 1.759(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0(2) . 3_767 ?
O1 Cd1 N4 85.5(2) . 4_576 ?
O1 Cd1 N4 94.5(2) 3_767 4_576 ?
O1 Cd1 N4 94.5(2) . 2_746 ?
O1 Cd1 N4 85.5(2) 3_767 2_746 ?
N1 Cd1 O1 87.2(2) 3_767 . ?
N1 Cd1 O1 92.8(2) 3_767 3_767 ?
N1 Cd1 O1 87.2(2) . 3_767 ?
N1 Cd1 O1 92.8(2) . . ?
N1 Cd1 N1 180.0(3) 3_767 . ?
N1 Cd1 N4 95.34(16) . 2_746 ?
N1 Cd1 N4 84.66(16) . 4_576 ?
N1 Cd1 N4 84.67(16) 3_767 2_746 ?
N1 Cd1 N4 95.33(16) 3_767 4_576 ?
N4 Cd1 N4 180.0 4_576 2_746 ?
O1 S1 O3 109.5(4) . . ?
O1 S1 C25 106.2(3) . . ?
O3 S1 C25 105.9(4) . . ?
O2 S1 O1 112.5(4) . . ?
O2 S1 O3 115.6(5) . . ?
O2 S1 C25 106.4(4) . . ?
C3 N2 C2 105.3(6) . . ?
C3 N2 C4 127.8(7) . . ?
C2 N2 C4 126.6(6) . . ?
S1 O1 Cd1 152.3(3) . . ?
C3 N1 Cd1 127.9(6) . . ?
C3 N1 C1 105.1(7) . . ?
C1 N1 Cd1 124.5(5) . . ?
C18 N4 Cd1 127.5(5) . 2_756 ?
C18 N4 C20 106.8(7) . . ?
C20 N4 Cd1 123.1(6) . 2_756 ?
C18 N3 C11 125.7(7) . . ?
C18 N3 C19 108.6(6) . . ?
C19 N3 C11 125.7(7) . . ?
C10 C11 N3 118.4(8) . . ?
C10 C11 C12 125.8(8) . . ?
C12 C11 N3 115.9(7) . . ?
N2 C3 H3 123.5 . . ?
N1 C3 N2 112.9(7) . . ?
N1 C3 H3 123.5 . . ?
C4 C5 C10 121.0(8) . . ?
C4 C5 C6 121.7(7) . . ?
C6 C5 C10 117.3(8) . . ?
N2 C2 H2 125.9 . . ?
C1 C2 N2 108.2(7) . . ?
C1 C2 H2 125.9 . . ?
C5 C4 N2 120.7(7) . . ?
C5 C4 C17 121.7(7) . . ?
C17 C4 N2 117.5(7) . . ?
N4 C18 N3 109.0(7) . . ?
N4 C18 H18 125.5 . . ?
N3 C18 H18 125.5 . . ?
C11 C10 C5 117.3(8) . . ?
C11 C10 C9 124.0(8) . . ?
C9 C10 C5 118.8(8) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 N1 108.4(7) . . ?
C2 C1 H1 125.8 . . ?
C11 C12 C17 114.5(8) . . ?
C13 C12 C11 125.5(8) . . ?
C13 C12 C17 120.0(8) . . ?
C4 C17 C12 119.7(8) . . ?
C4 C17 C16 124.0(7) . . ?
C16 C17 C12 116.2(8) . . ?
N4 C20 H20 124.1 . . ?
C19 C20 N4 111.9(8) . . ?
C19 C20 H20 124.1 . . ?
N3 C19 H19 128.1 . . ?
C20 C19 N3 103.7(7) . . ?
C20 C19 H19 128.1 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.4(8) . . ?
C8 C9 H9 118.8 . . ?
C24 C25 S1 123.6(6) . . ?
C24 C25 C26 118.4(8) . . ?
C26 C25 S1 118.0(6) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 C5 123.7(8) . . ?
C7 C6 H6 118.1 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 H16 119.5 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.3(8) . . ?
C7 C8 H8 119.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(9) . . ?
C15 C14 H14 118.7 . . ?
C6 C7 C8 117.5(8) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C25 C24 H24 119.0 . . ?
C25 C24 C23 122.1(9) . . ?
C23 C24 H24 119.0 . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C24 C23 H23 120.9 . . ?
C24 C23 C22 118.1(10) . . ?
C22 C23 H23 120.9 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C22 119.3(12) . . ?
C22 C27 H27 120.4 . . ?
C23 C22 C21 121.9(12) . . ?
C27 C22 C23 120.7(10) . . ?
C27 C22 C21 117.4(13) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl1 C28 Cl2 106.6(6) . . ?
Cl1 C28 H28A 110.4 . . ?
Cl1 C28 H28B 110.4 . . ?
Cl2 C28 H28A 110.4 . . ?
Cl2 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C3 N2 164.5(5) . . . . ?
Cd1 N1 C1 C2 -164.2(5) . . . . ?
Cd1 N4 C18 N3 -160.2(5) 2_756 . . . ?
Cd1 N4 C20 C19 162.1(6) 2_756 . . . ?
S1 C25 C24 C23 -178.9(8) . . . . ?
S1 C25 C26 C27 -176.8(11) . . . . ?
N2 C2 C1 N1 -0.5(9) . . . . ?
N2 C4 C17 C12 176.8(7) . . . . ?
N2 C4 C17 C16 -0.6(11) . . . . ?
O1 S1 C25 C24 -31.4(9) . . . . ?
O1 S1 C25 C26 145.8(8) . . . . ?
N4 C20 C19 N3 -0.5(10) . . . . ?
N3 C11 C10 C5 -179.6(7) . . . . ?
N3 C11 C10 C9 0.0(12) . . . . ?
N3 C11 C12 C17 178.7(7) . . . . ?
N3 C11 C12 C13 -3.5(12) . . . . ?
O3 S1 O1 Cd1 65.6(10) . . . . ?
O3 S1 C25 C24 85.0(9) . . . . ?
O3 S1 C25 C26 -97.8(8) . . . . ?
C11 N3 C18 N4 176.5(7) . . . . ?
C11 N3 C19 C20 -176.9(8) . . . . ?
C11 C10 C9 C8 179.2(9) . . . . ?
C11 C12 C17 C4 1.2(10) . . . . ?
C11 C12 C17 C16 178.8(7) . . . . ?
C11 C12 C13 C14 -175.1(9) . . . . ?
C3 N2 C2 C1 1.6(9) . . . . ?
C3 N2 C4 C5 -105.0(10) . . . . ?
C3 N2 C4 C17 78.4(10) . . . . ?
C3 N1 C1 C2 -0.8(9) . . . . ?
C5 C4 C17 C12 0.2(11) . . . . ?
C5 C4 C17 C16 -177.2(8) . . . . ?
C5 C10 C9 C8 -1.1(13) . . . . ?
C5 C6 C7 C8 -3.7(14) . . . . ?
C2 N2 C3 N1 -2.2(9) . . . . ?
C2 N2 C4 C5 82.2(10) . . . . ?
C2 N2 C4 C17 -94.4(10) . . . . ?
C4 N2 C3 N1 -176.2(7) . . . . ?
C4 N2 C2 C1 175.7(7) . . . . ?
C4 C5 C10 C11 0.8(11) . . . . ?
C4 C5 C10 C9 -178.9(8) . . . . ?
C4 C5 C6 C7 -178.5(8) . . . . ?
C4 C17 C16 C15 176.2(9) . . . . ?
C18 N4 C20 C19 -0.6(10) . . . . ?
C18 N3 C11 C10 -75.0(10) . . . . ?
C18 N3 C11 C12 104.7(9) . . . . ?
C18 N3 C19 C20 1.3(9) . . . . ?
C10 C11 C12 C17 -1.7(12) . . . . ?
C10 C11 C12 C13 176.2(8) . . . . ?
C10 C5 C4 N2 -177.7(7) . . . . ?
C10 C5 C4 C17 -1.2(11) . . . . ?
C10 C5 C6 C7 0.9(12) . . . . ?
C10 C9 C8 C7 -1.7(15) . . . . ?
C1 N1 C3 N2 1.9(9) . . . . ?
C12 C11 C10 C5 0.7(12) . . . . ?
C12 C11 C10 C9 -179.6(8) . . . . ?
C12 C17 C16 C15 -1.3(13) . . . . ?
C12 C13 C14 C15 -5.5(16) . . . . ?
C17 C12 C13 C14 2.6(13) . . . . ?
C17 C16 C15 C14 -1.4(15) . . . . ?
C20 N4 C18 N3 1.4(9) . . . . ?
C19 N3 C11 C10 103.0(10) . . . . ?
C19 N3 C11 C12 -77.4(11) . . . . ?
C19 N3 C18 N4 -1.8(9) . . . . ?
O2 S1 O1 Cd1 -64.4(11) . . . . ?
O2 S1 C25 C24 -151.5(8) . . . . ?
O2 S1 C25 C26 25.7(9) . . . . ?
C9 C8 C7 C6 4.1(15) . . . . ?
C25 S1 O1 Cd1 179.6(8) . . . . ?
C25 C24 C23 C22 -5.8(17) . . . . ?
C25 C26 C27 C22 -3(2) . . . . ?
C6 C5 C4 N2 1.8(12) . . . . ?
C6 C5 C4 C17 178.3(7) . . . . ?
C6 C5 C10 C11 -178.7(7) . . . . ?
C6 C5 C10 C9 1.6(11) . . . . ?
C13 C12 C17 C4 -176.8(7) . . . . ?
C13 C12 C17 C16 0.8(11) . . . . ?
C13 C14 C15 C16 5.1(17) . . . . ?
C24 C25 C26 C27 0.5(17) . . . . ?
C24 C23 C22 C27 3.2(19) . . . . ?
C24 C23 C22 C21 -174.2(11) . . . . ?
C26 C25 C24 C23 3.9(15) . . . . ?
C26 C27 C22 C23 1(2) . . . . ?
C26 C27 C22 C21 178.5(13) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_preparation       ', Luminescent'
