# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_h2
_database_code_depnum_ccdc_archive 'CCDC 1855102'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-27 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         ?
_chemical_formula_sum            'C26 H16 Cd N4 O4 S'
_chemical_formula_weight         592.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   8.7461(3)
_cell_length_b                   10.7477(5)
_cell_length_c                   13.2654(6)
_cell_angle_alpha                83.381(4)
_cell_angle_beta                 75.005(4)
_cell_angle_gamma                69.554(4)
_cell_volume                     1128.18(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17908
_cell_measurement_theta_min      2.557
_cell_measurement_theta_max      25.027

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17908
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             3830
_reflns_number_gt                3593
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+10.8853P] 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         3830
_refine_ls_number_parameters     325
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.082
_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 0.65880(5) 0.75826(4) 0.74766(3) 0.01011(13) Uani 1 1 d . . . . .
S1 S 0.66677(17) 0.25297(13) 0.73043(10) 0.0124(3) Uani 1 1 d . . . . .
O1 O 0.6666(5) 0.5222(4) 0.6861(3) 0.0163(9) Uani 1 1 d . . . . .
O3 O 0.6233(5) -0.0824(4) 0.8602(3) 0.0158(8) Uani 1 1 d . . . . .
O2 O 0.5996(5) 0.5903(4) 0.8490(3) 0.0165(8) Uani 1 1 d . . . . .
O4 O 0.6954(5) -0.0147(4) 0.6958(3) 0.0175(9) Uani 1 1 d . . . . .
N2 N 0.7261(5) 0.7575(4) 0.5684(3) 0.0102(9) Uani 1 1 d . . . . .
N3 N 0.9467(6) 0.6812(4) 0.6904(4) 0.0155(10) Uani 1 1 d . U . . .
N1 N 0.4129(6) 0.8428(5) 0.6885(4) 0.0166(10) Uani 1 1 d . U . . .
C27 C 0.6557(6) 0.0030(5) 0.7923(4) 0.0117(11) Uani 1 1 d . . . . .
N4 N 0.9424(6) 0.7126(6) 0.0175(4) 0.0244(12) Uani 1 1 d . . . . .
C10 C 0.8863(6) 0.7045(5) 0.5175(4) 0.0097(11) Uani 1 1 d . . . . .
C22 C 0.6268(6) 0.5041(5) 0.7826(4) 0.0113(11) Uani 1 1 d . . . . .
C6 C 0.6048(7) 0.8011(5) 0.5161(4) 0.0123(11) Uani 1 1 d . . . . .
C15 C 1.0539(7) 0.6496(5) 0.7508(4) 0.0122(11) Uani 1 1 d . . . . .
H15A H 1.0106 0.6654 0.8217 0.015 Uiso 1 1 calc R U . . .
C7 C 0.6406(7) 0.7970(5) 0.4073(4) 0.0129(11) Uani 1 1 d . . . . .
H7A H 0.5549 0.8301 0.3720 0.016 Uiso 1 1 calc R U . . .
C5 C 0.4290(7) 0.8543(5) 0.5829(4) 0.0106(11) Uani 1 1 d . U . . .
C14 C 1.2237(7) 0.5954(6) 0.7166(4) 0.0171(12) Uani 1 1 d . . . . .
H14A H 1.2934 0.5752 0.7629 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8077(7) 0.7420(5) 0.3522(4) 0.0135(11) Uani 1 1 d . . . . .
C9 C 0.9307(7) 0.6943(6) 0.4089(4) 0.0140(12) Uani 1 1 d . . . . .
H9A H 1.0425 0.6555 0.3747 0.017 Uiso 1 1 calc R U . . .
C13 C 1.2895(7) 0.5714(6) 0.6111(4) 0.0170(12) Uani 1 1 d . . . . .
H13A H 1.4047 0.5332 0.5856 0.020 Uiso 1 1 calc R U . . .
C17 C 0.9946(7) 0.6324(6) 0.1862(4) 0.0162(12) Uani 1 1 d . . . . .
H17A H 1.0634 0.5701 0.2244 0.019 Uiso 1 1 calc R U . . .
C12 C 1.1821(7) 0.6047(6) 0.5433(4) 0.0147(12) Uani 1 1 d . . . . .
H12A H 1.2241 0.5895 0.4722 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1308(7) 0.9541(6) 0.6078(4) 0.0163(12) Uani 1 1 d . . . . .
H3A H 0.0357 0.9920 0.5811 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2882(7) 0.9099(6) 0.5411(4) 0.0163(12) Uani 1 1 d . . . . .
H4A H 0.2999 0.9173 0.4692 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1160(7) 0.9415(6) 0.7146(4) 0.0174(12) Uani 1 1 d . . . . .
H2A H 0.0114 0.9694 0.7610 0.021 Uiso 1 1 calc R U . . .
C11 C 1.0104(7) 0.6614(5) 0.5848(4) 0.0113(11) Uani 1 1 d . U . . .
C26 C 0.6391(7) 0.1348(5) 0.8264(4) 0.0128(11) Uani 1 1 d . . . . .
C21 C 0.7590(7) 0.8228(6) 0.1734(4) 0.0165(12) Uani 1 1 d . . . . .
H21A H 0.6643 0.8923 0.2029 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5922(7) 0.1866(6) 0.9233(4) 0.0179(12) Uani 1 1 d . . . . .
H25A H 0.5709 0.1379 0.9848 0.021 Uiso 1 1 calc R U . . .
C1 C 0.2606(7) 0.8866(5) 0.7499(4) 0.0134(11) Uani 1 1 d . . . . .
H1A H 0.2507 0.8797 0.8217 0.016 Uiso 1 1 calc R U . . .
C24 C 0.5793(7) 0.3216(6) 0.9209(4) 0.0178(12) Uani 1 1 d . . . . .
H24A H 0.5491 0.3708 0.9804 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8072(8) 0.8088(7) 0.0662(5) 0.0238(14) Uani 1 1 d . . . . .
H20A H 0.7417 0.8700 0.0256 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6161(7) 0.3722(5) 0.8213(4) 0.0136(11) Uani 1 1 d . . . . .
C16 C 0.8526(7) 0.7325(6) 0.2370(4) 0.0129(11) Uani 1 1 d . . . . .
C18 C 1.0314(8) 0.6268(6) 0.0794(5) 0.0239(14) Uani 1 1 d . . . . .
H18A H 1.1252 0.5581 0.0477 0.029 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
Cd1 O2 2.251(4) . ?
Cd1 O3 2.288(4) 1_565 ?
Cd1 N2 2.297(4) . ?
Cd1 N3 2.303(5) . ?
Cd1 N1 2.326(5) . ?
Cd1 O4 2.565(4) 1_565 ?
Cd1 C27 2.752(6) 1_565 ?
S1 C23 1.725(5) . ?
S1 C26 1.725(5) . ?
O1 C22 1.247(7) . ?
O3 C27 1.263(7) . ?
O3 Cd1 2.288(4) 1_545 ?
O2 C22 1.272(6) . ?
O4 C27 1.254(6) . ?
O4 Cd1 2.565(4) 1_545 ?
N2 C6 1.336(7) . ?
N2 C10 1.336(7) . ?
N3 C15 1.319(7) . ?
N3 C11 1.379(7) . ?
N1 C1 1.323(7) . ?
N1 C5 1.366(7) . ?
C27 C26 1.485(8) . ?
C27 Cd1 2.752(6) 1_545 ?
N4 C18 1.336(8) . ?
N4 C20 1.337(8) . ?
C10 C9 1.399(7) . ?
C10 C11 1.497(7) . ?
C22 C23 1.477(8) . ?
C6 C7 1.398(8) . ?
C6 C5 1.508(8) . ?
C15 C14 1.363(8) . ?
C15 H15A 0.9300 . ?
C7 C8 1.400(8) . ?
C7 H7A 0.9300 . ?
C5 C4 1.394(7) . ?
C14 C13 1.386(8) . ?
C14 H14A 0.9300 . ?
C8 C9 1.389(8) . ?
C8 C16 1.482(8) . ?
C9 H9A 0.9300 . ?
C13 C12 1.395(8) . ?
C13 H13A 0.9300 . ?
C17 C18 1.373(8) . ?
C17 C16 1.398(8) . ?
C17 H17A 0.9300 . ?
C12 C11 1.392(8) . ?
C12 H12A 0.9300 . ?
C3 C2 1.384(8) . ?
C3 C4 1.383(8) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C2 C1 1.374(8) . ?
C2 H2A 0.9300 . ?
C26 C25 1.365(8) . ?
C21 C20 1.385(8) . ?
C21 C16 1.392(8) . ?
C21 H21A 0.9300 . ?
C25 C24 1.412(8) . ?
C25 H25A 0.9300 . ?
C1 H1A 0.9300 . ?
C24 C23 1.372(8) . ?
C24 H24A 0.9300 . ?
C20 H20A 0.9300 . ?
C18 H18A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 105.64(13) . 1_565 ?
O2 Cd1 N2 123.32(14) . . ?
O3 Cd1 N2 130.97(14) 1_565 . ?
O2 Cd1 N3 104.09(15) . . ?
O3 Cd1 N3 100.91(15) 1_565 . ?
N2 Cd1 N3 71.48(16) . . ?
O2 Cd1 N1 98.00(15) . . ?
O3 Cd1 N1 101.93(15) 1_565 . ?
N2 Cd1 N1 70.97(16) . . ?
N3 Cd1 N1 142.39(17) . . ?
O2 Cd1 O4 159.69(12) . 1_565 ?
O3 Cd1 O4 54.09(13) 1_565 1_565 ?
N2 Cd1 O4 76.90(14) . 1_565 ?
N3 Cd1 O4 83.16(14) . 1_565 ?
N1 Cd1 O4 86.53(14) . 1_565 ?
O2 Cd1 C27 132.71(14) . 1_565 ?
O3 Cd1 C27 27.09(14) 1_565 1_565 ?
N2 Cd1 C27 103.89(15) . 1_565 ?
N3 Cd1 C27 92.45(16) . 1_565 ?
N1 Cd1 C27 94.49(15) . 1_565 ?
O4 Cd1 C27 27.00(14) 1_565 1_565 ?
C23 S1 C26 92.1(3) . . ?
C27 O3 Cd1 97.4(3) . 1_545 ?
C22 O2 Cd1 102.6(3) . . ?
C27 O4 Cd1 84.8(3) . 1_545 ?
C6 N2 C10 120.4(5) . . ?
C6 N2 Cd1 120.1(4) . . ?
C10 N2 Cd1 119.3(3) . . ?
C15 N3 C11 118.0(5) . . ?
C15 N3 Cd1 125.3(4) . . ?
C11 N3 Cd1 116.7(3) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Cd1 124.3(4) . . ?
C5 N1 Cd1 117.2(3) . . ?
O4 C27 O3 123.7(5) . . ?
O4 C27 C26 117.1(5) . . ?
O3 C27 C26 119.1(5) . . ?
O4 C27 Cd1 68.2(3) . 1_545 ?
O3 C27 Cd1 55.6(3) . 1_545 ?
C26 C27 Cd1 173.8(4) . 1_545 ?
C18 N4 C20 115.7(5) . . ?
N2 C10 C9 120.9(5) . . ?
N2 C10 C11 115.2(4) . . ?
C9 C10 C11 123.8(5) . . ?
O1 C22 O2 124.2(5) . . ?
O1 C22 C23 117.3(5) . . ?
O2 C22 C23 118.4(5) . . ?
N2 C6 C7 121.7(5) . . ?
N2 C6 C5 115.2(5) . . ?
C7 C6 C5 123.1(5) . . ?
N3 C15 C14 124.7(5) . . ?
N3 C15 H15A 117.7 . . ?
C14 C15 H15A 117.7 . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 122.9(5) . . ?
C15 C14 C13 118.1(5) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
C9 C8 C7 118.1(5) . . ?
C9 C8 C16 120.7(5) . . ?
C7 C8 C16 121.3(5) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
N3 C11 C12 121.2(5) . . ?
N3 C11 C10 116.7(5) . . ?
C12 C11 C10 122.1(5) . . ?
C25 C26 C27 131.5(5) . . ?
C25 C26 S1 110.9(4) . . ?
C27 C26 S1 117.3(4) . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 H21A 120.1 . . ?
C16 C21 H21A 120.1 . . ?
C26 C25 C24 113.3(5) . . ?
C26 C25 H25A 123.4 . . ?
C24 C25 H25A 123.4 . . ?
N1 C1 C2 124.2(5) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C23 C24 C25 112.8(5) . . ?
C23 C24 H24A 123.6 . . ?
C25 C24 H24A 123.6 . . ?
N4 C20 C21 123.9(6) . . ?
N4 C20 H20A 118.1 . . ?
C21 C20 H20A 118.1 . . ?
C24 C23 C22 131.2(5) . . ?
C24 C23 S1 110.9(4) . . ?
C22 C23 S1 117.8(4) . . ?
C21 C16 C17 116.3(5) . . ?
C21 C16 C8 122.5(5) . . ?
C17 C16 C8 121.2(5) . . ?
N4 C18 C17 124.9(6) . . ?
N4 C18 H18A 117.6 . . ?
C17 C18 H18A 117.6 . . ?

_refine_diff_density_max         1.861
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.137

