# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CdTzTz_a
_database_code_depnum_ccdc_archive 'CCDC 1988298'
loop_
_audit_author_name
_audit_author_address
'Patrick Doheny'
;University of Sydney
Australia
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        CdTzTz
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H18 Cd N4 O4 S3, 2(C1.5 H3.5 N0.5 O0.5), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C38 H32 Cd N6 O6 S3'
_chemical_formula_weight         877.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

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

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

_cell_length_a                   19.0673(3)
_cell_length_b                   26.1197(6)
_cell_length_c                   15.5005(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7719.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17681
_cell_measurement_theta_min      2.622
_cell_measurement_theta_max      33.409

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            92102
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             6828
_reflns_number_gt                6136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle-Rev929 (Hübschle et al., 2008)'
_computing_publication_material  'ShelXle-Rev929 (Hübschle et al., 2008)'
_refine_special_details          
;
Two disordered DMF sites were found within the structure. The first was situated on a two-fold 
rotation axis and so was fixed at 50% occupancy in PART -1. The second disordered DMF
was refined across two positions with the occupancies of each fixed at 50% and the subsequent 
refinements coverging to a ratio of 0.79:0.21.

The central ring of the BPPTzTz ligand was disordered across two positions with the occupancies of
the N2, S2, C19, C20, N3 and S3 atoms refined to ratio of 0.84:0.16. 

The C25 and C26 atoms of one of the BPPTzTz phenyl rings were also found to be disordered across
two positions with their occupancies refining to 0.57 and 0.43 respectively.
;

_vrf_PLAT971_CdTzTz_a            
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Cd1             5.81 eA-3  
RESPONSE: Large residual density features adjacent to the heavy
atoms are not chemically significant, and can be safely ignored.
;
_vrf_PLAT094_CdTzTz_a            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.64 Report
RESPONSE: Large residual density features adjacent to the heavy
atoms are not chemically significant, and can be safely ignored.
;
_vrf_PLAT097_CdTzTz_a            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.13 eA-3  
RESPONSE: Large residual density features adjacent to the heavy
atoms are not chemically significant, and can be safely ignored.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1359P)²+38.6114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6828
_refine_ls_number_parameters     659
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.2123
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.036
_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
Cd1 Cd 0.55656(2) -0.12066(2) 0.14514(2) 0.0212(2) Uani 1 1 d . . . . .
S1 S 0.69125(6) -0.12782(6) 0.49575(8) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.5608(2) -0.0332(2) 0.1551(3) 0.0259(11) Uani 1 1 d . . . . .
O1 O 0.8172(2) -0.12644(16) 0.6117(3) 0.0290(9) Uani 1 1 d . . . . .
C1 C 0.8337(3) -0.1273(2) 0.5339(4) 0.0266(12) Uani 1 1 d . . . . .
N2 N 0.5213(5) 0.3233(3) 0.1366(6) 0.0389(15) Uani 0.842(5) 1 d D U P A 1
O2 O 0.8961(2) -0.12544(17) 0.5066(3) 0.0348(10) Uani 1 1 d . . . . .
S2 S 0.64425(13) 0.33072(9) 0.20731(16) 0.0484(7) Uani 0.842(5) 1 d D U P A 1
C2 C 0.7775(3) -0.1296(2) 0.4671(4) 0.0266(12) Uani 1 1 d . . . . .
S3 S 0.49273(15) 0.42886(9) 0.11753(17) 0.0500(7) Uani 0.842(5) 1 d D U P A 1
N3 N 0.6156(5) 0.4370(3) 0.1846(6) 0.0560(18) Uani 0.842(5) 1 d D U P A 1
O3 O 0.5485(2) -0.12046(16) 0.4321(3) 0.0312(10) Uani 1 1 d . . . . .
C3 C 0.7857(3) -0.1308(3) 0.3796(4) 0.0310(13) Uani 1 1 d . . . . .
H3 H 0.830180 -0.132220 0.351981 0.037 Uiso 1 1 calc R U . . .
N4 N 0.5556(2) 0.7914(2) 0.1511(3) 0.0317(12) Uani 1 1 d . . . . .
O4 O 0.5702(2) -0.12314(16) 0.2930(3) 0.0290(10) Uani 1 1 d . . . . .
C4 C 0.7219(3) -0.1297(2) 0.3345(4) 0.0297(13) Uani 1 1 d . . . . .
H4 H 0.718144 -0.130035 0.273409 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6656(3) -0.1281(2) 0.3897(3) 0.0246(12) Uani 1 1 d . . . . .
C6 C 0.5905(3) -0.12375(19) 0.3696(3) 0.0198(11) Uani 1 1 d . . . . .
C7 C 0.6105(3) -0.0075(2) 0.2009(3) 0.0292(13) Uani 1 1 d . . . . .
H7 H 0.644117 -0.026913 0.232134 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6148(3) 0.0443(3) 0.2046(3) 0.0298(13) Uani 1 1 d . . . . .
H8 H 0.650512 0.059846 0.238334 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5151(3) -0.0039(2) 0.1110(3) 0.0311(13) Uani 1 1 d . . . . .
H9 H 0.479788 -0.020466 0.078103 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5168(3) 0.0490(2) 0.1109(3) 0.0301(13) Uani 1 1 d . . . . .
H10 H 0.483404 0.067559 0.077824 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5668(3) 0.0754(3) 0.1589(3) 0.0266(13) Uani 1 1 d . . . . .
C12 C 0.5687(3) 0.1317(3) 0.1613(4) 0.0281(13) Uani 1 1 d . . . . .
C13 C 0.5101(3) 0.1609(3) 0.1379(3) 0.0295(13) Uani 1 1 d . . . . .
H13 H 0.468480 0.143956 0.120159 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5115(3) 0.2129(3) 0.1401(3) 0.0330(14) Uani 1 1 d . . . . .
H14 H 0.470951 0.231589 0.123346 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6293(3) 0.1583(2) 0.1875(3) 0.0294(13) Uani 1 1 d . . . . .
H15 H 0.670078 0.139535 0.203352 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6306(3) 0.2108(3) 0.1906(4) 0.0343(14) Uani 1 1 d . . . . .
H16 H 0.671803 0.227904 0.209295 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5714(4) 0.2395(3) 0.1663(4) 0.0349(13) Uani 1 1 d . . . . .
C18 C 0.5716(3) 0.2953(3) 0.1673(5) 0.0405(13) Uani 1 1 d D U . . .
C19 C 0.5361(6) 0.3735(4) 0.1435(8) 0.0459(17) Uani 0.842(5) 1 d D U P A 1
C20 C 0.6002(5) 0.3863(3) 0.1785(8) 0.0489(16) Uani 0.842(5) 1 d D U P A 1
C21 C 0.5656(4) 0.4639(3) 0.1566(6) 0.0538(16) Uani 1 1 d D U . . .
C22 C 0.5643(4) 0.5194(3) 0.1539(6) 0.0550(19) Uani 1 1 d D U . . .
C23 C 0.5069(5) 0.5463(3) 0.1224(5) 0.0551(19) Uani 1 1 d . . . . .
H23 H 0.467456 0.527813 0.101558 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5055(5) 0.5989(3) 0.1207(5) 0.0537(19) Uani 1 1 d . . . . .
H24 H 0.465392 0.616062 0.098474 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6272(10) 0.5483(8) 0.164(2) 0.054(3) Uani 0.43(4) 1 d D U P B 1
H25 H 0.670497 0.530788 0.171135 0.065 Uiso 0.43(4) 1 calc R U P B 1
C26 C 0.6265(10) 0.6017(8) 0.164(2) 0.052(3) Uani 0.43(4) 1 d D U P B 1
H26 H 0.668493 0.620571 0.173053 0.062 Uiso 0.43(4) 1 calc R U P B 1
C27 C 0.5615(4) 0.6272(3) 0.1506(5) 0.0485(19) Uani 1 1 d D U . . .
C28 C 0.5601(3) 0.6839(3) 0.1500(4) 0.0420(17) Uani 1 1 d . . . . .
C29 C 0.5222(4) 0.7115(3) 0.0886(4) 0.0428(16) Uani 1 1 d . . . . .
H29 H 0.496782 0.694099 0.044763 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5218(3) 0.7637(3) 0.0920(4) 0.0383(15) Uani 1 1 d . . . . .
H30 H 0.495688 0.781560 0.049291 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5971(4) 0.7126(3) 0.2114(5) 0.0449(16) Uani 1 1 d . . . . .
H31 H 0.624492 0.695863 0.254080 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5934(3) 0.7645(3) 0.2097(5) 0.0428(16) Uani 1 1 d . . . . .
H32 H 0.618967 0.783098 0.251964 0.051 Uiso 1 1 calc R U . . .
O5 O 0.7381(3) 0.7352(3) 0.3118(4) 0.0810(19) Uani 1 1 d D . . . .
C33 C 0.7697(5) 0.7382(5) 0.3831(6) 0.082(3) Uani 1 1 d D . . . .
H33 H 0.818737 0.744807 0.382026 0.098 Uiso 1 1 calc R U . . .
N5 N 0.7397(4) 0.7329(4) 0.4585(5) 0.076(2) Uani 1 1 d D . . . .
C34 C 0.6643(4) 0.7252(5) 0.4649(7) 0.096(4) Uani 1 1 d D . . . .
H34A H 0.643263 0.727966 0.407402 0.144 Uiso 1 1 calc R U . . .
H34B H 0.644097 0.751241 0.502901 0.144 Uiso 1 1 calc R U . . .
H34C H 0.654907 0.691079 0.488585 0.144 Uiso 1 1 calc R U . . .
C35 C 0.7773(5) 0.7384(4) 0.5383(6) 0.079(3) Uani 1 1 d D . . . .
H35A H 0.827829 0.739324 0.526599 0.119 Uiso 1 1 calc R U . . .
H35B H 0.766694 0.709342 0.576110 0.119 Uiso 1 1 calc R U . . .
H35C H 0.763174 0.770303 0.566710 0.119 Uiso 1 1 calc R U . . .
O6 O 0.6422(7) 0.5710(10) 0.4780(11) 0.114(6) Uani 0.397(8) 1 d D U P C 1
C38 C 0.7064(8) 0.5720(11) 0.4933(12) 0.112(5) Uani 0.397(8) 1 d D U P C 1
H38 H 0.722485 0.563949 0.549734 0.134 Uiso 0.397(8) 1 calc R U P C 1
N6 N 0.7528(7) 0.5842(10) 0.4331(10) 0.108(5) Uani 0.397(8) 1 d D U P C 1
C36 C 0.7270(12) 0.5993(16) 0.3487(12) 0.115(6) Uani 0.397(8) 1 d D U P C 1
H36A H 0.679530 0.585809 0.340366 0.173 Uiso 0.397(8) 1 calc R U P C 1
H36B H 0.758059 0.585528 0.303927 0.173 Uiso 0.397(8) 1 calc R U P C 1
H36C H 0.726067 0.636732 0.344742 0.173 Uiso 0.397(8) 1 calc R U P C 1
C37 C 0.8251(8) 0.5931(15) 0.4509(15) 0.115(6) Uani 0.397(8) 1 d D U P C 1
H37A H 0.844010 0.617553 0.408976 0.173 Uiso 0.397(8) 1 calc R U P C 1
H37B H 0.850972 0.560725 0.446608 0.173 Uiso 0.397(8) 1 calc R U P C 1
H37C H 0.830130 0.606999 0.509233 0.173 Uiso 0.397(8) 1 calc R U P C 1
C38A C 0.692(3) 0.604(3) 0.460(3) 0.112(6) Uani 0.103(8) 1 d D U P C 2
H38A H 0.674988 0.609292 0.517186 0.134 Uiso 0.103(8) 1 calc R U P C 2
N6A N 0.743(3) 0.572(3) 0.450(3) 0.111(6) Uani 0.103(8) 1 d D U P C 2
C37A C 0.772(4) 0.545(4) 0.523(4) 0.114(7) Uani 0.103(8) 1 d D U P C 2
H37D H 0.791593 0.512040 0.504227 0.171 Uiso 0.103(8) 1 calc R U P C 2
H37E H 0.735352 0.539172 0.565732 0.171 Uiso 0.103(8) 1 calc R U P C 2
H37F H 0.809760 0.565684 0.548824 0.171 Uiso 0.103(8) 1 calc R U P C 2
C36A C 0.771(4) 0.559(4) 0.366(4) 0.111(7) Uani 0.103(8) 1 d D U P C 2
H36D H 0.809188 0.534614 0.372039 0.167 Uiso 0.103(8) 1 calc R U P C 2
H36E H 0.733683 0.544664 0.330254 0.167 Uiso 0.103(8) 1 calc R U P C 2
H36F H 0.788797 0.590613 0.338489 0.167 Uiso 0.103(8) 1 calc R U P C 2
O6A O 0.662(3) 0.629(3) 0.401(4) 0.116(8) Uani 0.103(8) 1 d D U P C 2
O7 O 0.745(2) -0.0059(18) 0.3167(4) 0.024(6) Uani 0.5 1 d D . P D -1
C39 C 0.7721(5) -0.0002(4) 0.3909(6) 0.028(3) Uani 0.5 1 d D . P D -1
H39 H 0.821565 0.003535 0.395480 0.034 Uiso 0.5 1 calc R U P D -1
N7 N 0.7341(4) 0.0009(7) 0.4622(5) 0.028(3) Uani 0.5 1 d D . P D -1
C40 C 0.7647(7) -0.0005(17) 0.5469(6) 0.039(5) Uani 0.5 1 d D . P D -1
H40A H 0.747945 -0.030902 0.577702 0.058 Uiso 0.5 1 calc R U P D -1
H40B H 0.751057 0.030321 0.578834 0.058 Uiso 0.5 1 calc R U P D -1
H40C H 0.815867 -0.001852 0.541897 0.058 Uiso 0.5 1 calc R U P D -1
C41 C 0.6577(5) 0.0028(5) 0.4575(7) 0.034(3) Uani 0.5 1 d D . P D -1
H41A H 0.641294 0.036264 0.477540 0.050 Uiso 0.5 1 calc R U P D -1
H41B H 0.637807 -0.024169 0.493994 0.050 Uiso 0.5 1 calc R U P D -1
H41C H 0.642791 -0.002505 0.397614 0.050 Uiso 0.5 1 calc R U P D -1
N2A N 0.6257(14) 0.3243(11) 0.174(3) 0.048(3) Uani 0.158(5) 1 d D U P A 2
S2A S 0.4932(7) 0.3269(6) 0.1329(11) 0.044(2) Uani 0.158(5) 1 d D U P A 2
S3A S 0.6447(8) 0.4313(6) 0.1997(11) 0.057(3) Uani 0.158(5) 1 d D U P A 2
N3A N 0.5165(17) 0.4319(12) 0.141(3) 0.051(3) Uani 0.158(5) 1 d D U P A 2
C19A C 0.604(2) 0.3731(10) 0.186(5) 0.050(2) Uani 0.158(5) 1 d D U P A 2
C20A C 0.537(2) 0.3828(12) 0.157(5) 0.047(2) Uani 0.158(5) 1 d D U P A 2
C25A C 0.6179(10) 0.5475(6) 0.1961(16) 0.054(3) Uani 0.57(4) 1 d D U P B 2
H25A H 0.654748 0.530137 0.225134 0.065 Uiso 0.57(4) 1 calc R U P B 2
C26A C 0.6162(10) 0.6007(6) 0.1946(16) 0.053(3) Uani 0.57(4) 1 d D U P B 2
H26A H 0.651882 0.619568 0.223138 0.064 Uiso 0.57(4) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.290(6) . ?
Cd1 N4 2.299(6) 1_545 ?
Cd1 O4 2.307(4) . ?
Cd1 O2 2.332(4) 8_755 ?
Cd1 O3 2.334(4) 3_655 ?
Cd1 O1 2.466(4) 8_755 ?
Cd1 O4 2.601(4) 3_655 ?
Cd1 C1 2.716(6) 8_755 ?
S1 C2 1.705(6) . ?
S1 C5 1.714(5) . ?
N1 C9 1.347(8) . ?
N1 C7 1.362(7) . ?
O1 C1 1.246(8) . ?
C1 O2 1.263(7) . ?
C1 C2 1.491(8) . ?
N2 C18 1.297(10) . ?
N2 C19 1.347(12) . ?
S2 C20 1.735(8) . ?
S2 C18 1.777(7) . ?
C2 C3 1.366(9) . ?
S3 C19 1.713(10) . ?
S3 C21 1.770(8) . ?
N3 C21 1.262(10) . ?
N3 C20 1.359(12) . ?
O3 C6 1.259(7) . ?
C3 C4 1.403(8) . ?
N4 C30 1.333(8) . ?
N4 C32 1.356(9) . ?
O4 C6 1.249(7) . ?
C4 C5 1.374(8) . ?
C5 C6 1.471(7) . ?
C7 C8 1.355(9) . ?
C8 C11 1.414(8) . ?
C9 C10 1.382(9) . ?
C10 C11 1.392(8) . ?
C11 C12 1.471(9) . ?
C12 C13 1.400(9) . ?
C12 C15 1.409(8) . ?
C13 C14 1.361(9) . ?
C14 C17 1.396(9) . ?
C15 C16 1.373(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.458(10) . ?
C18 N2A 1.283(18) . ?
C18 S2A 1.789(12) . ?
C19 C20 1.379(13) . ?
C21 N3A 1.277(19) . ?
C21 C22 1.451(12) . ?
C21 S3A 1.856(13) . ?
C22 C23 1.389(12) . ?
C22 C25A 1.419(13) . ?
C22 C25 1.427(15) . ?
C23 C24 1.376(11) . ?
C24 C27 1.379(11) . ?
C25 C26 1.394(18) . ?
C26 C27 1.423(15) . ?
C27 C26A 1.425(13) . ?
C27 C28 1.483(11) . ?
C28 C29 1.395(10) . ?
C28 C31 1.403(10) . ?
C29 C30 1.364(10) . ?
C31 C32 1.357(10) . ?
O5 C33 1.262(10) . ?
C33 N5 1.309(11) . ?
N5 C35 1.438(9) . ?
N5 C34 1.454(9) . ?
O6 C38 1.247(16) . ?
C38 N6 1.325(15) . ?
N6 C37 1.426(13) . ?
N6 C36 1.452(14) . ?
C38A O6A 1.25(2) . ?
C38A N6A 1.313(19) . ?
N6A C36A 1.434(17) . ?
N6A C37A 1.445(17) . ?
O7 C39 1.266(17) . ?
C39 N7 1.323(11) . ?
N7 C40 1.437(10) . ?
N7 C41 1.458(10) . ?
N2A C19A 1.35(2) . ?
S2A C20A 1.721(19) . ?
S3A C19A 1.721(19) . ?
N3A C20A 1.36(2) . ?
C19A C20A 1.38(2) . ?
C25A C26A 1.389(15) . ?

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 Cd1 N4 173.64(18) . 1_545 ?
N1 Cd1 O4 87.55(15) . . ?
N4 Cd1 O4 86.16(16) 1_545 . ?
N1 Cd1 O2 95.82(15) . 8_755 ?
N4 Cd1 O2 89.24(16) 1_545 8_755 ?
O4 Cd1 O2 150.36(14) . 8_755 ?
N1 Cd1 O3 93.60(15) . 3_655 ?
N4 Cd1 O3 90.91(16) 1_545 3_655 ?
O4 Cd1 O3 127.30(15) . 3_655 ?
O2 Cd1 O3 81.98(14) 8_755 3_655 ?
N1 Cd1 O1 92.32(14) . 8_755 ?
N4 Cd1 O1 87.43(15) 1_545 8_755 ?
O4 Cd1 O1 95.56(14) . 8_755 ?
O2 Cd1 O1 54.95(13) 8_755 8_755 ?
O3 Cd1 O1 136.91(14) 3_655 8_755 ?
N1 Cd1 O4 91.90(14) . 3_655 ?
N4 Cd1 O4 87.29(15) 1_545 3_655 ?
O4 Cd1 O4 74.78(16) . 3_655 ?
O2 Cd1 O4 134.26(13) 8_755 3_655 ?
O3 Cd1 O4 52.52(14) 3_655 3_655 ?
O1 Cd1 O4 169.28(13) 8_755 3_655 ?
N1 Cd1 C1 94.50(16) . 8_755 ?
N4 Cd1 C1 88.19(17) 1_545 8_755 ?
O4 Cd1 C1 122.80(16) . 8_755 ?
O2 Cd1 C1 27.67(16) 8_755 8_755 ?
O3 Cd1 C1 109.64(17) 3_655 8_755 ?
O1 Cd1 C1 27.28(16) 8_755 8_755 ?
O4 Cd1 C1 161.48(16) 3_655 8_755 ?
C2 S1 C5 91.5(3) . . ?
C9 N1 C7 115.7(6) . . ?
C9 N1 Cd1 120.7(4) . . ?
C7 N1 Cd1 123.5(4) . . ?
C1 O1 Cd1 87.6(3) . 8_756 ?
O1 C1 O2 124.1(5) . . ?
O1 C1 C2 119.5(5) . . ?
O2 C1 C2 116.4(5) . . ?
O1 C1 Cd1 65.1(3) . 8_756 ?
O2 C1 Cd1 59.0(3) . 8_756 ?
C2 C1 Cd1 175.3(4) . 8_756 ?
C18 N2 C19 111.4(8) . . ?
C1 O2 Cd1 93.3(3) . 8_756 ?
C20 S2 C18 88.2(4) . . ?
C3 C2 C1 127.5(5) . . ?
C3 C2 S1 111.7(4) . . ?
C1 C2 S1 120.7(5) . . ?
C19 S3 C21 88.7(4) . . ?
C21 N3 C20 110.8(8) . . ?
C6 O3 Cd1 98.7(3) . 3_655 ?
C2 C3 C4 113.3(5) . . ?
C30 N4 C32 115.9(6) . . ?
C30 N4 Cd1 121.2(4) . 1_565 ?
C32 N4 Cd1 122.7(4) . 1_565 ?
C6 O4 Cd1 168.4(4) . . ?
C6 O4 Cd1 86.4(3) . 3_655 ?
Cd1 O4 Cd1 105.14(16) . 3_655 ?
C5 C4 C3 111.6(5) . . ?
C4 C5 C6 129.1(5) . . ?
C4 C5 S1 112.0(4) . . ?
C6 C5 S1 118.8(4) . . ?
O4 C6 O3 122.3(5) . . ?
O4 C6 C5 120.3(5) . . ?
O3 C6 C5 117.4(5) . . ?
C8 C7 N1 123.8(5) . . ?
C7 C8 C11 120.9(5) . . ?
N1 C9 C10 123.7(5) . . ?
C9 C10 C11 120.7(5) . . ?
C10 C11 C8 115.2(6) . . ?
C10 C11 C12 121.7(5) . . ?
C8 C11 C12 123.1(5) . . ?
C13 C12 C15 117.4(6) . . ?
C13 C12 C11 121.2(6) . . ?
C15 C12 C11 121.3(5) . . ?
C14 C13 C12 121.5(6) . . ?
C13 C14 C17 121.3(6) . . ?
C16 C15 C12 121.1(6) . . ?
C15 C16 C17 120.7(6) . . ?
C14 C17 C16 118.0(6) . . ?
C14 C17 C18 120.2(6) . . ?
C16 C17 C18 121.8(6) . . ?
N2A C18 C17 126.4(17) . . ?
N2 C18 C17 123.8(7) . . ?
N2 C18 S2 114.3(6) . . ?
C17 C18 S2 121.8(5) . . ?
N2A C18 S2A 115.1(18) . . ?
C17 C18 S2A 117.0(7) . . ?
N2 C19 C20 116.9(9) . . ?
N2 C19 S3 134.6(8) . . ?
C20 C19 S3 108.4(8) . . ?
N3 C20 C19 117.0(8) . . ?
N3 C20 S2 133.8(8) . . ?
C19 C20 S2 109.1(8) . . ?
N3 C21 C22 125.5(8) . . ?
N3A C21 C22 129.4(19) . . ?
N3 C21 S3 115.0(7) . . ?
C22 C21 S3 119.5(6) . . ?
N3A C21 S3A 111.3(19) . . ?
C22 C21 S3A 118.9(7) . . ?
C23 C22 C25A 117.9(10) . . ?
C23 C22 C25 115.7(12) . . ?
C23 C22 C21 122.0(7) . . ?
C25A C22 C21 119.4(10) . . ?
C25 C22 C21 120.7(12) . . ?
C24 C23 C22 121.9(8) . . ?
C23 C24 C27 120.9(8) . . ?
C26 C25 C22 121.4(19) . . ?
C25 C26 C27 118.4(19) . . ?
C24 C27 C26 118.3(12) . . ?
C24 C27 C26A 117.9(10) . . ?
C24 C27 C28 121.2(7) . . ?
C26 C27 C28 119.0(11) . . ?
C26A C27 C28 120.2(9) . . ?
C29 C28 C31 116.6(7) . . ?
C29 C28 C27 122.1(7) . . ?
C31 C28 C27 121.3(7) . . ?
C30 C29 C28 119.5(6) . . ?
N4 C30 C29 124.4(6) . . ?
C32 C31 C28 119.6(6) . . ?
N4 C32 C31 123.9(6) . . ?
O5 C33 N5 124.5(8) . . ?
C33 N5 C35 122.6(7) . . ?
C33 N5 C34 120.5(7) . . ?
C35 N5 C34 116.7(7) . . ?
O6 C38 N6 121.7(15) . . ?
C38 N6 C37 123.2(12) . . ?
C38 N6 C36 118.3(11) . . ?
C37 N6 C36 117.2(13) . . ?
O6A C38A N6A 126(3) . . ?
C38A N6A C36A 122.2(16) . . ?
C38A N6A C37A 120.1(16) . . ?
C36A N6A C37A 118(2) . . ?
O7 C39 N7 122.7(17) . . ?
C39 N7 C40 122.7(8) . . ?
C39 N7 C41 120.4(8) . . ?
C40 N7 C41 116.9(8) . . ?
C18 N2A C19A 109(2) . . ?
C20A S2A C18 85.6(15) . . ?
C19A S3A C21 89.7(15) . . ?
C21 N3A C20A 112(2) . . ?
N2A C19A C20A 114(3) . . ?
N2A C19A S3A 135(3) . . ?
C20A C19A S3A 107(2) . . ?
N3A C20A C19A 120(3) . . ?
N3A C20A S2A 129(2) . . ?
C19A C20A S2A 111(3) . . ?
C26A C25A C22 119.5(15) . . ?
C25A C26A C27 120.7(14) . . ?

_refine_diff_density_max         6.132
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_BPPTzTz_tw
_database_code_depnum_ccdc_archive 'CCDC 1988299'
loop_
_audit_author_name
_audit_author_address
'Patrick Doheny'
;University of Sydney
Australia
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        BPPTzTz
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 N4 S2'
_chemical_formula_sum            'C26 H16 N4 S2'
_chemical_formula_weight         448.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   5.6650(11)
_cell_length_b                   7.5500(15)
_cell_length_c                   22.845(5)
_cell_angle_alpha                80.52(3)
_cell_angle_beta                 86.53(3)
_cell_angle_gamma                88.94(3)
_cell_volume                     962.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    215
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.3482
_exptl_absorpt_correction_T_max  0.4346
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3039
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.905
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             3039
_reflns_number_gt                2452
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle-Rev915 (H?bschle et al., 2008)'
_computing_publication_material  'ShelXle-Rev915 (H?bschle et al., 2008)'
_refine_special_details          
;The crystal was determined to be a two-component, pseudo-merohedral twin 
using the TWINROTMAT routine within PLATON, which was subsequently used to 
deconvolute the twin components and produce an HKLF5-style file against 
which subsequent refinement was performed. The BASF parameter refined to a 
value of 0.46.

A resolution limit of 0.84 was imposed on the data due to weak diffraction
at high angles.,Twin
;
_vrf_PLAT029_BPPTzTz_tw          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.903 Why?  
RESPONSE: Data collection was constrained to a single phi rotation
due to the geometry of the MX2 goniometer.
;
_vrf_PLAT184_BPPTzTz_tw          
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Value not reported by XDS.
;
_vrf_PLAT185_BPPTzTz_tw          
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Value not reported by XDS.
;
_vrf_PLAT911_BPPTzTz_tw          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        345 Report
RESPONSE: Data collection was constrained to a single phi rotation
due to the geometry of the MX2 goniometer leading to missing 
reflections. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3039
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
S1 S 0.23046(12) 0.05408(8) -0.05661(3) 0.0198(2) Uani 1 1 d . . . . .
S2 S 0.27197(12) 0.59275(8) 1.04177(3) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.3447(4) 0.0909(3) 0.05946(11) 0.0191(5) Uani 1 1 d . . . . .
N2 N 0.5121(4) 0.2134(3) 0.45636(11) 0.0241(6) Uani 1 1 d . . . . .
N3 N -0.0174(4) 0.2846(3) 0.54399(11) 0.0247(6) Uani 1 1 d . . . . .
N4 N 0.1571(4) 0.5277(3) 0.92848(11) 0.0196(5) Uani 1 1 d . . . . .
C1 C 0.3923(5) 0.0405(3) 0.00512(12) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.5305(5) 0.0476(3) 0.09144(12) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.5376(5) 0.0764(3) 0.15321(12) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.3450(5) 0.1625(3) 0.17858(13) 0.0190(6) Uani 1 1 d . . . . .
H4 H 0.215855 0.203852 0.155159 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3407(5) 0.1881(3) 0.23736(13) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.208391 0.246464 0.253636 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7238(5) 0.0176(4) 0.18813(13) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.856028 -0.040315 0.171621 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7191(5) 0.0425(3) 0.24746(13) 0.0195(6) Uani 1 1 d . . . . .
H7 H 0.848077 -0.000144 0.270759 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5293(5) 0.1288(3) 0.27336(12) 0.0176(6) Uani 1 1 d . . . . .
C9 C 0.5241(5) 0.1570(3) 0.33636(12) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.3342(5) 0.2450(3) 0.36179(13) 0.0201(6) Uani 1 1 d . . . . .
H10 H 0.204558 0.288157 0.338814 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3362(5) 0.2690(4) 0.42083(14) 0.0246(7) Uani 1 1 d . . . . .
H11 H 0.204723 0.328521 0.437005 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7057(5) 0.0983(4) 0.37357(13) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.838935 0.036921 0.359024 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6918(5) 0.1292(4) 0.43163(13) 0.0248(7) Uani 1 1 d . . . . .
H13 H 0.819078 0.087765 0.455664 0.030 Uiso 1 1 calc R U . . .
C14 C -0.1965(5) 0.2307(4) 0.58326(13) 0.0227(6) Uani 1 1 d . . . . .
H14 H -0.324316 0.171118 0.569939 0.027 Uiso 1 1 calc R U . . .
C15 C -0.2085(5) 0.2557(3) 0.64193(13) 0.0202(6) Uani 1 1 d . . . . .
H15 H -0.341619 0.213740 0.667408 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1593(5) 0.3684(4) 0.56489(14) 0.0253(7) Uani 1 1 d . . . . .
H16 H 0.289437 0.408754 0.538144 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1636(5) 0.3998(4) 0.62295(13) 0.0220(6) Uani 1 1 d . . . . .
H17 H 0.293896 0.459717 0.634963 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0256(5) 0.3425(3) 0.66392(12) 0.0183(6) Uani 1 1 d . . . . .
C19 C -0.0307(5) 0.3731(3) 0.72651(12) 0.0177(6) Uani 1 1 d . . . . .
C20 C -0.2189(5) 0.3174(3) 0.76716(13) 0.0198(6) Uani 1 1 d . . . . .
H20 H -0.347955 0.257651 0.754498 0.024 Uiso 1 1 calc R U . . .
C21 C -0.2231(5) 0.3472(3) 0.82615(12) 0.0193(6) Uani 1 1 d . . . . .
H21 H -0.354047 0.308126 0.852794 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1590(5) 0.4599(3) 0.74749(13) 0.0193(6) Uani 1 1 d . . . . .
H22 H 0.290842 0.498546 0.721089 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1559(5) 0.4894(3) 0.80575(12) 0.0189(6) Uani 1 1 d . . . . .
H23 H 0.285300 0.548064 0.818713 0.023 Uiso 1 1 calc R U . . .
C24 C -0.0356(5) 0.4340(3) 0.84580(12) 0.0180(6) Uani 1 1 d . . . . .
C25 C -0.0306(5) 0.4643(3) 0.90746(12) 0.0174(6) Uani 1 1 d . . . . .
C26 C 0.1084(5) 0.5301(3) 0.98755(13) 0.0192(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.716(3) . ?
S1 C2 1.757(3) 2_655 ?
S2 C26 1.722(3) . ?
S2 C25 1.751(3) 2_567 ?
N1 C2 1.323(3) . ?
N1 C1 1.367(4) . ?
N2 C13 1.335(4) . ?
N2 C11 1.341(4) . ?
N3 C14 1.336(4) . ?
N3 C16 1.346(4) . ?
N4 C25 1.321(3) . ?
N4 C26 1.364(4) . ?
C1 C1 1.379(5) 2_655 ?
C2 C3 1.466(4) . ?
C2 S1 1.757(3) 2_655 ?
C3 C6 1.383(4) . ?
C3 C4 1.404(4) . ?
C4 C5 1.386(4) . ?
C5 C8 1.409(4) . ?
C6 C7 1.398(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.488(4) . ?
C9 C12 1.394(4) . ?
C9 C10 1.401(4) . ?
C10 C11 1.391(4) . ?
C12 C13 1.382(4) . ?
C14 C15 1.381(4) . ?
C15 C18 1.397(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.405(4) . ?
C18 C19 1.484(4) . ?
C19 C20 1.394(4) . ?
C19 C22 1.416(4) . ?
C20 C21 1.401(4) . ?
C21 C24 1.393(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.400(4) . ?
C24 C25 1.466(4) . ?
C25 S2 1.751(3) 2_567 ?
C26 C26 1.374(5) 2_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 88.29(13) . 2_655 ?
C26 S2 C25 88.32(13) . 2_567 ?
C2 N1 C1 107.8(2) . . ?
C13 N2 C11 115.6(3) . . ?
C14 N3 C16 115.6(3) . . ?
C25 N4 C26 107.7(2) . . ?
N1 C1 C1 118.0(3) . 2_655 ?
N1 C1 S1 132.5(2) . . ?
C1 C1 S1 109.5(3) 2_655 . ?
N1 C2 C3 122.7(2) . . ?
N1 C2 S1 116.3(2) . 2_655 ?
C3 C2 S1 120.9(2) . 2_655 ?
C6 C3 C4 118.6(3) . . ?
C6 C3 C2 122.6(2) . . ?
C4 C3 C2 118.8(2) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C5 C8 121.1(3) . . ?
C3 C6 C7 120.6(2) . . ?
C6 C7 C8 121.6(3) . . ?
C7 C8 C5 117.3(3) . . ?
C7 C8 C9 121.9(2) . . ?
C5 C8 C9 120.9(2) . . ?
C12 C9 C10 116.0(3) . . ?
C12 C9 C8 122.6(2) . . ?
C10 C9 C8 121.5(2) . . ?
C11 C10 C9 119.7(3) . . ?
N2 C11 C10 124.1(3) . . ?
C13 C12 C9 120.0(3) . . ?
N2 C13 C12 124.6(3) . . ?
N3 C14 C15 124.4(3) . . ?
C14 C15 C18 120.2(3) . . ?
N3 C16 C17 124.3(3) . . ?
C16 C17 C18 119.7(3) . . ?
C15 C18 C17 115.8(3) . . ?
C15 C18 C19 122.2(2) . . ?
C17 C18 C19 122.0(2) . . ?
C20 C19 C22 117.1(3) . . ?
C20 C19 C18 122.1(2) . . ?
C22 C19 C18 120.8(2) . . ?
C19 C20 C21 121.8(3) . . ?
C24 C21 C20 120.1(3) . . ?
C23 C22 C19 121.2(3) . . ?
C22 C23 C24 120.8(2) . . ?
C21 C24 C23 118.8(3) . . ?
C21 C24 C25 121.9(2) . . ?
C23 C24 C25 119.3(2) . . ?
N4 C25 C24 122.5(2) . . ?
N4 C25 S2 116.5(2) . 2_567 ?
C24 C25 S2 120.9(2) . 2_567 ?
N4 C26 C26 118.4(3) . 2_567 ?
N4 C26 S2 132.5(2) . . ?
C26 C26 S2 109.1(3) 2_567 . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.107

