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

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

data_l1clo4
_audit_block_doi                 10.5517/ccdc.csd.cc219yz9
_database_code_depnum_ccdc_archive 'CCDC 1886411'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C28 H30 N8), Cl O4'
_chemical_formula_sum            'C14 H15 Cl N4 O4'
_chemical_formula_weight         338.75
_chemical_absolute_configuration ?
_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'
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'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   25.482(4)
_cell_length_b                   10.5445(13)
_cell_length_c                   11.8015(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3171.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6423
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      5.0900
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.78562
_exptl_absorpt_correction_T_min  0.73256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9600
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                1353
_reflns_number_total             1818
_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       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         0.984
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 490 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.161
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2646
_refine_ls_wR_factor_ref         0.2899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.5000 0.0000 0.2997(2) 0.0833(10) Uani 1 2 d S T P . .
O1 O 0.4854(5) 0.1028(8) 0.2328(9) 0.137(3) Uani 1 1 d . . . . .
O2 O 0.5319(6) 0.042(2) 0.3814(15) 0.224(7) Uiso 1 1 d . . . . .
N1 N 0.27293(16) 0.2853(5) 0.4869(5) 0.0572(14) Uani 1 1 d . . . . .
N2 N 0.45392(19) 0.4387(6) 0.4974(6) 0.0633(15) Uani 1 1 d . . . . .
H2 H 0.4826 0.4801 0.5076 0.076 Uiso 0.5 1 calc R . . . .
C1 C 0.36238(19) 0.3094(5) 0.4596(5) 0.0478(12) Uani 1 1 d . . . . .
C2 C 0.3132(2) 0.2360(5) 0.4423(5) 0.0495(13) Uani 1 1 d . . . . .
C3 C 0.4085(3) 0.4907(7) 0.5266(9) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.4082 0.5688 0.5632 0.089 Uiso 1 1 calc R . . . .
C4 C 0.3609(2) 0.4291(6) 0.5031(6) 0.0591(16) Uani 1 1 d . . . . .
H4 H 0.3291 0.4692 0.5169 0.071 Uiso 1 1 calc R . . . .
C5 C 0.4107(2) 0.2569(6) 0.4309(6) 0.0595(16) Uani 1 1 d . . . . .
H5 H 0.4126 0.1773 0.3974 0.071 Uiso 1 1 calc R . . . .
C6 C 0.4554(2) 0.3254(7) 0.4532(7) 0.0651(17) Uani 1 1 d . . . . .
H6 H 0.4879 0.2896 0.4362 0.078 Uiso 1 1 calc R . . . .
C7 C 0.3139(3) 0.1131(7) 0.3802(8) 0.076(2) Uani 1 1 d . . . . .
H7A H 0.3410 0.0598 0.4106 0.115 Uiso 1 1 calc GR . . . .
H7B H 0.3206 0.1285 0.3013 0.115 Uiso 1 1 calc GR . . . .
H7C H 0.2805 0.0719 0.3886 0.115 Uiso 1 1 calc GR . . . .


_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
Cl1 O1 1.392(8) 2_655 ?
Cl1 O1 1.392(8) . ?
Cl1 O2 1.338(17) . ?
Cl1 O2 1.338(17) 2_655 ?
N1 N1 1.386(8) 14 ?
N1 C2 1.266(8) . ?
N2 H2 0.8600 . ?
N2 C3 1.325(9) . ?
N2 C6 1.304(10) . ?
C1 C2 1.486(6) . ?
C1 C4 1.363(8) . ?
C1 C5 1.391(8) . ?
C2 C7 1.489(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
O1 Cl1 O1 110.9(9) 2_655 . ?
O2 Cl1 O1 108.1(11) . . ?
O2 Cl1 O1 108.1(11) 2_655 2_655 ?
O2 Cl1 O1 120.4(10) . 2_655 ?
O2 Cl1 O1 120.4(10) 2_655 . ?
O2 Cl1 O2 87.8(15) . 2_655 ?
C2 N1 N1 117.6(6) . 14 ?
C3 N2 H2 119.7 . . ?
C6 N2 H2 119.7 . . ?
C6 N2 C3 120.6(5) . . ?
C4 C1 C2 120.7(5) . . ?
C4 C1 C5 118.9(5) . . ?
C5 C1 C2 120.3(5) . . ?
N1 C2 C1 114.4(5) . . ?
N1 C2 C7 124.8(5) . . ?
C1 C2 C7 120.7(5) . . ?
N2 C3 H3 119.6 . . ?
N2 C3 C4 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C1 C4 C3 118.6(6) . . ?
C1 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C1 C5 H5 120.7 . . ?
C6 C5 C1 118.6(6) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.2(6) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N2 0.86 1.83 2.681(9) 167.8 2_665
C5 H5 O2 0.93 2.72 3.53(3) 145.8 2_655
C7 H7B O2 0.96 2.39 3.21(2) 143.2 12_454
C7 H7C O1 0.96 2.60 3.252(11) 125.8 15_545

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
N1 N1 C2 C1 -171.9(4) 14 . . . ?
N1 N1 C2 C7 6.1(10) 14 . . . ?
N2 C3 C4 C1 6.3(13) . . . . ?
C1 C5 C6 N2 -1.9(12) . . . . ?
C2 C1 C4 C3 174.8(8) . . . . ?
C2 C1 C5 C6 -176.9(6) . . . . ?
C3 N2 C6 C5 2.6(12) . . . . ?
C4 C1 C2 N1 -10.5(9) . . . . ?
C4 C1 C2 C7 171.3(7) . . . . ?
C4 C1 C5 C6 3.4(11) . . . . ?
C5 C1 C2 N1 169.9(6) . . . . ?
C5 C1 C2 C7 -8.3(10) . . . . ?
C5 C1 C4 C3 -5.6(11) . . . . ?
C6 N2 C3 C4 -4.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_61
_database_code_depnum_ccdc_archive 'CCDC 1834443'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani-Hyderabad Campus
India
;
_audit_update_record             
;
2018-04-03 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2016-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 N4'
_chemical_formula_sum            'C14 H14 N4'
_chemical_formula_weight         238.29
_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'
N N 0.0061 0.0033 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.144(2)
_cell_length_b                   7.7696(10)
_cell_length_c                   11.1165(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.259(14)
_cell_angle_gamma                90
_cell_volume                     1255.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.9430
_cell_measurement_theta_min      5.2100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7721
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         4.871
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9909
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -42.00   0.50   25.00    --   -7.30 -19.00  30.00  110
  2  ω     39.00  70.00   0.50   25.00    --   -7.30 -19.00  30.00   62
  3  ω     -6.00  96.00   0.50   25.00    --    7.30  82.00 -60.00  204
  4  ω    -37.00  61.00   0.50   25.00    --    7.30  77.00-150.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346246000
_diffrn_orient_matrix_UB_12      0.0507083000
_diffrn_orient_matrix_UB_13      -0.0144632000
_diffrn_orient_matrix_UB_21      -0.0340653000
_diffrn_orient_matrix_UB_22      0.0419575000
_diffrn_orient_matrix_UB_23      -0.0481406000
_diffrn_orient_matrix_UB_31      -0.0052553000
_diffrn_orient_matrix_UB_32      0.0631047000
_diffrn_orient_matrix_UB_33      0.0434674000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1967
_reflns_number_total             2190
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         0.161
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.030
_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)+(0.0435P)²+0.3526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C2(H2), C9(H9), C8(H8), C5(H5), C12(H12), C1(H1)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N3 N 0.23216(6) 0.85395(12) 0.50873(9) 0.0244(2) Uani 1 1 d . . . . .
N4 N 0.42357(6) 1.29976(13) 0.38029(9) 0.0275(2) Uani 1 1 d . . . . .
N2 N 0.19290(6) 0.72908(12) 0.56593(9) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.04081(7) 0.19923(12) 0.66745(9) 0.0284(2) Uani 1 1 d . . . . .
C10 C 0.35193(7) 1.04202(13) 0.50400(10) 0.0200(2) Uani 1 1 d . . . . .
C3 C 0.13001(7) 0.45198(14) 0.56294(10) 0.0211(2) Uani 1 1 d . . . . .
C4 C 0.08371(7) 0.49356(14) 0.65116(10) 0.0224(2) Uani 1 1 d . . . . .
H4 H 0.081680 0.606932 0.677105 0.027 Uiso 1 1 calc R . . . .
C11 C 0.31274(7) 1.07786(15) 0.37739(10) 0.0249(3) Uani 1 1 d . . . . .
H11 H 0.261640 1.016554 0.331483 0.030 Uiso 1 1 calc R . . . .
C13 C 0.31332(7) 0.90478(13) 0.56727(10) 0.0206(2) Uani 1 1 d . . . . .
C2 C 0.13050(7) 0.28023(15) 0.52911(10) 0.0245(3) Uani 1 1 d . . . . .
H2 H 0.160547 0.245862 0.470727 0.029 Uiso 1 1 calc R . . . .
C9 C 0.42819(7) 1.13865(14) 0.56614(10) 0.0236(2) Uani 1 1 d . . . . .
H9 H 0.457240 1.118899 0.650470 0.028 Uiso 1 1 calc R . . . .
C8 C 0.46048(8) 1.26442(15) 0.50143(10) 0.0266(3) Uani 1 1 d . . . . .
H8 H 0.511178 1.328558 0.545114 0.032 Uiso 1 1 calc R . . . .
C6 C 0.17704(7) 0.58506(14) 0.50786(10) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.04102(7) 0.36536(15) 0.69954(10) 0.0255(3) Uani 1 1 d . . . . .
H5 H 0.010420 0.396019 0.758142 0.031 Uiso 1 1 calc R . . . .
C14 C 0.37008(8) 0.83332(15) 0.68926(10) 0.0269(3) Uani 1 1 d . . . . .
H14A H 0.333258 0.756440 0.722663 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.391838 0.925810 0.747255 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.421611 0.771809 0.676233 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.35038(8) 1.20464(16) 0.32117(10) 0.0285(3) Uani 1 1 d . . . . .
H12 H 0.323343 1.225951 0.236516 0.034 Uiso 1 1 calc R . . . .
C1 C 0.08581(8) 0.16088(15) 0.58319(11) 0.0277(3) Uani 1 1 d . . . . .
H1 H 0.087095 0.046332 0.559459 0.033 Uiso 1 1 calc R . . . .
C7 C 0.20527(9) 0.54702(17) 0.39189(11) 0.0331(3) Uani 1 1 d . . . . .
H7A H 0.200976 0.650060 0.342928 0.050 Uiso 1 1 calc GR . . . .
H7B H 0.165389 0.460684 0.343565 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.267535 0.505922 0.414804 0.050 Uiso 1 1 calc GR . . . .


_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
N3 N2 1.3823(13) . ?
N3 C13 1.2815(14) . ?
N4 C8 1.3341(15) . ?
N4 C12 1.3412(15) . ?
N2 C6 1.2805(15) . ?
N1 C5 1.3389(16) . ?
N1 C1 1.3371(15) . ?
C10 C11 1.3939(15) . ?
C10 C13 1.4845(15) . ?
C10 C9 1.3886(16) . ?
C3 C4 1.3940(15) . ?
C3 C2 1.3870(16) . ?
C3 C6 1.4817(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.3762(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.3731(16) . ?
C13 C14 1.4945(15) . ?
C2 H2 0.9300 . ?
C2 C1 1.3811(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.3814(16) . ?
C8 H8 0.9300 . ?
C6 C7 1.4968(15) . ?
C5 H5 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12 0.9300 . ?
C1 H1 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
C13 N3 N2 117.23(9) . . ?
C8 N4 C12 115.87(10) . . ?
C6 N2 N3 115.19(9) . . ?
C1 N1 C5 115.97(10) . . ?
C11 C10 C13 120.60(10) . . ?
C9 C10 C11 117.01(10) . . ?
C9 C10 C13 122.39(9) . . ?
C4 C3 C6 121.58(10) . . ?
C2 C3 C4 117.11(10) . . ?
C2 C3 C6 121.31(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.41(10) . . ?
C5 C4 H4 120.3 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.29(10) . . ?
C12 C11 H11 120.4 . . ?
N3 C13 C10 115.45(9) . . ?
N3 C13 C14 124.92(10) . . ?
C10 C13 C14 119.61(9) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.18(10) . . ?
C1 C2 H2 120.4 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.32(10) . . ?
C8 C9 H9 120.3 . . ?
N4 C8 C9 124.19(10) . . ?
N4 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
N2 C6 C3 116.46(10) . . ?
N2 C6 C7 123.25(10) . . ?
C3 C6 C7 120.29(10) . . ?
N1 C5 C4 124.05(10) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C12 C11 124.32(10) . . ?
N4 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C1 C2 124.28(11) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.109
_oxdiff_exptl_absorpt_empirical_full_min 0.926
####################################################################### 
# 
# 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_cp1
_database_code_depnum_ccdc_archive 'CCDC 1936463'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H64 Cd2 N16 O4, 4(Cl O4), 5(H2 O)'
_chemical_formula_sum            'C56 H74 Cd2 Cl4 N16 O25'
_chemical_formula_weight         1737.91
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4937(6)
_cell_length_b                   14.6527(7)
_cell_length_c                   22.6545(6)
_cell_angle_alpha                71.776(3)
_cell_angle_beta                 87.979(3)
_cell_angle_gamma                85.994(4)
_cell_volume                     3614.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0790
_cell_measurement_theta_min      3.7910
_exptl_absorpt_coefficient_mu    6.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19007
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        59.996
_diffrn_reflns_theta_max         59.996
_diffrn_reflns_theta_min         3.856
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8586
_reflns_number_total             9778
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.677
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         9778
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+16.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
 O2-H2A = O2-H2B
 0.85 with sigma of 0.02
 H4A-H4B
 1.34 with sigma of 0.04
 H3A-H3B
 1.34 with sigma of 0.04
 H1A-H1B
 1.34 with sigma of 0.04
 H2A-H2B
 1.34 with sigma of 0.04
 Cl4-O20 \\sim Cl4-O21
 with sigma of 0.02
 Cd2-H4A \\sim Cd2-H4B
 with sigma of 0.02
 Cd2-H3A \\sim Cd2-H3B
 with sigma of 0.02
 Cd1-H1A \\sim Cd1-H1B
 with sigma of 0.02
 Cd1-H2A \\sim Cd1-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Cl4, O17, O18, O19, O20, O21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O21)=1-FVAR(1)
 Sof(O20)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23), C26(H26),
  C27(H27), C29(H29), C31(H31), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C45(H45), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53),
  C54(H54)
6.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.20177(3) 0.82438(3) -0.08026(2) 0.02523(14) Uani 1 1 d D . . . .
Cd2 Cd 0.73550(3) 0.16678(3) 0.55307(2) 0.02504(14) Uani 1 1 d D . . . .
O1 O 0.2595(4) 0.9548(3) -0.0548(2) 0.0353(10) Uani 1 1 d D . . . .
H1A H 0.252(6) 1.0125(17) -0.078(2) 0.053 Uiso 1 1 d DR . . . .
H1B H 0.297(6) 0.953(3) -0.024(2) 0.053 Uiso 1 1 d DR . . . .
O2 O 0.1102(4) 0.9443(3) -0.1608(2) 0.0443(12) Uani 1 1 d D . . . .
H2A H 0.047(4) 0.976(5) -0.158(2) 0.066 Uiso 1 1 d DR . . . .
H2B H 0.124(6) 0.956(5) -0.1991(10) 0.066 Uiso 1 1 d DR . . . .
O3 O 0.8359(4) 0.0427(3) 0.6258(2) 0.0379(10) Uani 1 1 d D . . . .
H3A H 0.908(2) 0.041(3) 0.632(3) 0.057 Uiso 1 1 d DR . . . .
H3B H 0.825(5) -0.0165(16) 0.631(3) 0.057 Uiso 1 1 d DR . . . .
O4 O 0.6537(6) 0.0434(4) 0.5286(2) 0.0568(15) Uani 1 1 d D . . . .
H4A H 0.612(7) 0.003(4) 0.554(3) 0.085 Uiso 1 1 d DR . . . .
H4B H 0.688(6) 0.013(4) 0.506(4) 0.085 Uiso 1 1 d DR . . . .
N1 N 0.3694(5) 0.8369(4) -0.1441(2) 0.0348(12) Uani 1 1 d . . . . .
N2 N 1.1138(4) 0.8190(4) -0.4768(2) 0.0329(12) Uani 1 1 d . . . . .
N3 N 0.5758(4) 0.1551(4) 0.6231(2) 0.0299(11) Uani 1 1 d . . . . .
N4 N -0.0324(4) 0.1728(4) 1.0200(2) 0.0340(12) Uani 1 1 d . . . . .
N5 N 0.6297(4) 0.2845(3) 0.4781(2) 0.0253(11) Uani 1 1 d . . . . .
N6 N 0.3060(4) 0.7243(4) 0.0038(2) 0.0308(12) Uani 1 1 d . . . . .
N7 N -0.1688(4) 0.2696(4) -0.4065(2) 0.0309(12) Uani 1 1 d . . . . .
N8 N 0.1324(4) 0.7058(4) -0.1155(2) 0.0280(11) Uani 1 1 d . . . . .
N9 N -0.0346(5) 0.4548(4) -0.2744(3) 0.0354(12) Uani 1 1 d . . . . .
N10 N 0.4881(5) 0.4692(4) 0.2673(2) 0.0355(12) Uani 1 1 d . . . . .
N11 N 0.2482(5) 0.1430(4) 0.8545(3) 0.0356(13) Uani 1 1 d . . . . .
N12 N 0.0191(5) 0.5167(4) -0.2493(3) 0.0368(13) Uani 1 1 d . . . . .
N13 N 0.7733(5) 0.8507(4) -0.3433(3) 0.0449(15) Uani 1 1 d . . . . .
N14 N 0.3343(4) 0.1467(4) 0.8097(3) 0.0355(13) Uani 1 1 d . . . . .
N15 N 0.4418(5) 0.5367(4) 0.2150(2) 0.0364(12) Uani 1 1 d . . . . .
N16 N 0.6743(5) 0.8408(4) -0.3044(3) 0.0452(15) Uani 1 1 d . . . . .
C1 C 0.5893(5) 0.4494(5) 0.4206(3) 0.0328(14) Uani 1 1 d . . . . .
H1 H 0.590706 0.513654 0.418623 0.039 Uiso 1 1 calc R . . . .
C2 C 0.5461(5) 0.4254(5) 0.3710(3) 0.0304(14) Uani 1 1 d . . . . .
C3 C 0.0505(5) 0.5683(4) -0.1637(3) 0.0296(14) Uani 1 1 d . . . . .
C4 C 0.5449(5) 0.3280(5) 0.3776(3) 0.0316(14) Uani 1 1 d . . . . .
H4 H 0.517015 0.308402 0.345745 0.038 Uiso 1 1 calc R . . . .
C5 C 0.0582(5) 0.1329(4) 0.9336(3) 0.0315(14) Uani 1 1 d . . . . .
H5 H 0.058559 0.095996 0.906834 0.038 Uiso 1 1 calc R . . . .
C6 C -0.0479(5) 0.3833(4) -0.3523(3) 0.0307(14) Uani 1 1 d . . . . .
C7 C 0.4256(5) 0.6014(5) 0.1070(3) 0.0316(14) Uani 1 1 d . . . . .
C8 C -0.0266(5) 0.1244(4) 0.9785(3) 0.0264(13) Uani 1 1 d . . . . .
H8 H -0.084295 0.081994 0.980470 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5848(5) 0.2610(5) 0.4310(3) 0.0289(13) Uani 1 1 d . . . . .
H9 H 0.580755 0.196165 0.434974 0.035 Uiso 1 1 calc R . . . .
C10 C 0.0528(6) 0.6639(5) -0.1990(3) 0.0336(14) Uani 1 1 d . . . . .
H10 H 0.028264 0.683622 -0.239985 0.040 Uiso 1 1 calc R . . . .
C11 C 0.3912(5) 0.6620(5) -0.0019(3) 0.0352(15) Uani 1 1 d . . . . .
H11 H 0.410452 0.659736 -0.041636 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4533(6) 0.6002(5) 0.0471(3) 0.0347(15) Uani 1 1 d . . . . .
H12 H 0.512800 0.558239 0.040075 0.042 Uiso 1 1 calc R . . . .
C13 C 0.0913(6) 0.5431(5) -0.1033(3) 0.0343(14) Uani 1 1 d . . . . .
H13 H 0.090900 0.479604 -0.077751 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5009(6) 0.1095(5) 0.7269(3) 0.0385(16) Uani 1 1 d . . . . .
H14 H 0.513910 0.077414 0.768819 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6294(5) 0.3784(5) 0.4720(3) 0.0314(14) Uani 1 1 d . . . . .
H15 H 0.658058 0.396187 0.504413 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0150(5) 0.4427(5) -0.3236(3) 0.0335(14) Uani 1 1 d . . . . .
C17 C 0.5035(5) 0.4997(5) 0.3133(3) 0.0321(14) Uani 1 1 d . . . . .
C18 C 1.0204(6) 0.8781(5) -0.4886(3) 0.0430(17) Uani 1 1 d . . . . .
H18 H 1.019448 0.930020 -0.524978 0.052 Uiso 1 1 calc R . . . .
C19 C 0.9224(6) 0.8672(5) -0.4494(3) 0.0470(18) Uani 1 1 d . . . . .
H19 H 0.858964 0.912043 -0.459020 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4841(5) 0.5335(4) 0.1623(3) 0.0320(14) Uani 1 1 d . . . . .
C21 C 0.3934(5) 0.1592(4) 0.7074(3) 0.0300(14) Uani 1 1 d . . . . .
C22 C 1.0201(6) 0.7260(5) -0.3836(3) 0.0369(15) Uani 1 1 d . . . . .
H22 H 1.022432 0.672081 -0.348434 0.044 Uiso 1 1 calc R . . . .
C23 C 0.0912(6) 0.7301(5) -0.1736(3) 0.0341(14) Uani 1 1 d . . . . .
H23 H 0.088647 0.794514 -0.197641 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5852(6) 0.4684(5) 0.1543(3) 0.0431(17) Uani 1 1 d . . . . .
H24A H 0.626158 0.442783 0.192750 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.636956 0.504024 0.122572 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.557403 0.416485 0.142358 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.5767(6) 0.8439(5) -0.2129(3) 0.0371(16) Uani 1 1 d . . . . .
C26 C -0.0164(6) 0.3736(5) -0.4101(3) 0.0450(18) Uani 1 1 d . . . . .
H26 H 0.046453 0.405460 -0.432093 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3805(5) 0.2042(5) 0.6441(3) 0.0379(15) Uani 1 1 d . . . . .
H27 H 0.309736 0.235981 0.628809 0.045 Uiso 1 1 calc R . . . .
C28 C 0.9208(6) 0.7893(5) -0.3962(3) 0.0349(15) Uani 1 1 d . . . . .
C29 C 0.3406(6) 0.6696(5) 0.1135(3) 0.0403(16) Uani 1 1 d . . . . .
H29 H 0.322399 0.675641 0.152427 0.048 Uiso 1 1 calc R . . . .
C30 C 0.0066(6) 0.4970(5) -0.1903(3) 0.0363(15) Uani 1 1 d . . . . .
C31 C 1.1139(6) 0.7443(5) -0.4235(3) 0.0363(15) Uani 1 1 d . . . . .
H31 H 1.180869 0.703484 -0.413559 0.044 Uiso 1 1 calc R . . . .
C32 C 0.1438(6) 0.1974(6) 0.9285(4) 0.048(2) Uani 1 1 d . . . . .
C33 C 0.6874(6) 0.8479(5) -0.2499(3) 0.0411(17) Uani 1 1 d . . . . .
C34 C 0.3004(5) 0.1652(4) 0.7535(3) 0.0306(14) Uani 1 1 d . . . . .
C35 C 0.5861(6) 0.1088(5) 0.6837(3) 0.0354(15) Uani 1 1 d . . . . .
H35 H 0.656025 0.073775 0.697391 0.042 Uiso 1 1 calc R . . . .
C36 C 0.1325(6) 0.6125(5) -0.0812(3) 0.0336(14) Uani 1 1 d . . . . .
H36 H 0.161439 0.593926 -0.041051 0.040 Uiso 1 1 calc R . . . .
C37 C 0.2839(6) 0.7278(5) 0.0621(3) 0.0411(16) Uani 1 1 d . . . . .
H37 H 0.226654 0.772685 0.067482 0.049 Uiso 1 1 calc R . . . .
C38 C 0.8199(6) 0.7741(5) -0.3528(3) 0.0358(15) Uani 1 1 d . . . . .
C39 C 0.4725(5) 0.2016(5) 0.6040(3) 0.0380(16) Uani 1 1 d . . . . .
H39 H 0.462584 0.233545 0.561853 0.046 Uiso 1 1 calc R . . . .
C40 C 0.0522(6) 0.2321(6) 1.0165(4) 0.058(2) Uani 1 1 d . . . . .
H40 H 0.051949 0.265737 1.045210 0.070 Uiso 1 1 calc R . . . .
C41 C -0.1447(7) 0.3353(6) -0.3242(4) 0.054(2) Uani 1 1 d . . . . .
H41 H -0.171658 0.340080 -0.285959 0.065 Uiso 1 1 calc R . . . .
C42 C 0.7994(6) 0.8586(6) -0.2233(4) 0.0517(19) Uani 1 1 d . . . . .
H42A H 0.799085 0.921402 -0.218411 0.078 Uiso 1 1 calc GR . . . .
H42B H 0.862336 0.851083 -0.250766 0.078 Uiso 1 1 calc GR . . . .
H42C H 0.809572 0.810440 -0.183579 0.078 Uiso 1 1 calc GR . . . .
C43 C 0.7808(6) 0.6746(5) -0.3200(3) 0.0393(16) Uani 1 1 d . . . . .
H43A H 0.809416 0.652968 -0.278280 0.059 Uiso 1 1 calc GR . . . .
H43B H 0.810940 0.631190 -0.341801 0.059 Uiso 1 1 calc GR . . . .
H43C H 0.697121 0.676130 -0.318965 0.059 Uiso 1 1 calc GR . . . .
C44 C 0.1278(6) 0.4815(5) -0.3524(4) 0.0467(18) Uani 1 1 d . . . . .
H44A H 0.158670 0.518115 -0.328746 0.070 Uiso 1 1 calc GR . . . .
H44B H 0.114611 0.522179 -0.394279 0.070 Uiso 1 1 calc GR . . . .
H44C H 0.182494 0.429018 -0.352725 0.070 Uiso 1 1 calc GR . . . .
C45 C -0.0777(6) 0.3174(5) -0.4345(3) 0.0460(18) Uani 1 1 d . . . . .
H45 H -0.054082 0.312415 -0.473138 0.055 Uiso 1 1 calc R . . . .
C46 C 0.1763(6) 0.1914(5) 0.7325(4) 0.0466(18) Uani 1 1 d . . . . .
H46A H 0.160073 0.259495 0.723566 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.124333 0.157553 0.764758 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.165342 0.173907 0.695683 0.070 Uiso 1 1 calc GR . . . .
C47 C 0.1402(7) 0.2458(7) 0.9722(5) 0.076(3) Uani 1 1 d . . . . .
H47 H 0.197539 0.287820 0.971607 0.092 Uiso 1 1 calc R . . . .
C48 C 0.4818(8) 0.6012(5) 0.3130(3) 0.055(2) Uani 1 1 d . . . . .
H48A H 0.554948 0.630075 0.310872 0.082 Uiso 1 1 calc GR . . . .
H48B H 0.440505 0.602493 0.350318 0.082 Uiso 1 1 calc GR . . . .
H48C H 0.436010 0.636568 0.277544 0.082 Uiso 1 1 calc GR . . . .
C49 C 0.3792(6) 0.8045(6) -0.1921(4) 0.0492(19) Uani 1 1 d . . . . .
H49 H 0.314412 0.779751 -0.203661 0.059 Uiso 1 1 calc R . . . .
C50 C 0.4810(7) 0.8054(6) -0.2260(4) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.484044 0.779129 -0.258478 0.070 Uiso 1 1 calc R . . . .
C51 C 0.2324(7) 0.2119(6) 0.8775(4) 0.052(2) Uani 1 1 d . . . . .
C52 C 0.5676(7) 0.8785(7) -0.1620(4) 0.057(2) Uani 1 1 d . . . . .
H52 H 0.630728 0.905042 -0.150315 0.069 Uiso 1 1 calc R . . . .
C53 C 0.4641(6) 0.8726(7) -0.1293(4) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.459561 0.894697 -0.094978 0.068 Uiso 1 1 calc R . . . .
C54 C -0.2006(7) 0.2814(6) -0.3521(4) 0.053(2) Uani 1 1 d . . . . .
H54 H -0.265474 0.250543 -0.331732 0.064 Uiso 1 1 calc R . . . .
C55 C -0.0540(11) 0.4133(7) -0.1495(4) 0.089(4) Uani 1 1 d . . . . .
H55A H -0.122981 0.405222 -0.169627 0.134 Uiso 1 1 calc GR . . . .
H55B H -0.075358 0.424279 -0.110825 0.134 Uiso 1 1 calc GR . . . .
H55C H -0.002953 0.356203 -0.141732 0.134 Uiso 1 1 calc GR . . . .
C56 C 0.2942(10) 0.3043(8) 0.8553(6) 0.107(5) Uani 1 1 d . . . . .
H56A H 0.349243 0.305526 0.885898 0.161 Uiso 1 1 calc GR . . . .
H56B H 0.238175 0.358067 0.848963 0.161 Uiso 1 1 calc GR . . . .
H56C H 0.334643 0.308109 0.816843 0.161 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.25113(14) 0.38882(12) 0.47374(8) 0.0403(4) Uani 1 1 d . . . . .
O5 O 0.1309(4) 0.3863(4) 0.4610(2) 0.0477(12) Uani 1 1 d . . . . .
O6 O 0.3141(5) 0.3021(4) 0.4693(2) 0.0557(14) Uani 1 1 d . . . . .
O7 O 0.2991(5) 0.4709(4) 0.4298(3) 0.0606(15) Uani 1 1 d . . . . .
O8 O 0.2624(4) 0.3933(4) 0.5356(2) 0.0552(13) Uani 1 1 d . . . . .
Cl2 Cl 0.84415(17) 0.04014(16) 0.33169(9) 0.0574(5) Uani 1 1 d . . . . .
O9 O 0.7873(6) 0.0246(5) 0.2798(3) 0.082(2) Uani 1 1 d . . . . .
O10 O 0.8950(7) -0.0497(6) 0.3685(4) 0.099(2) Uani 1 1 d . . . . .
O11 O 0.9374(6) 0.1012(6) 0.3094(3) 0.094(2) Uani 1 1 d . . . . .
O12 O 0.7644(6) 0.0810(9) 0.3621(5) 0.145(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1603(2) 0.89998(18) 0.18139(14) 0.0849(8) Uani 1 1 d . . . . .
O13 O 0.1186(6) 0.9793(5) 0.1296(4) 0.088(2) Uani 1 1 d . . . . .
O14 O 0.1398(8) 0.8111(5) 0.1728(4) 0.110(3) Uani 1 1 d . . . . .
O15 O 0.0947(10) 0.9079(6) 0.2388(5) 0.134(4) Uani 1 1 d . . . . .
O16 O 0.2724(7) 0.9049(8) 0.1954(5) 0.142(4) Uani 1 1 d . . . . .
Cl4 Cl 0.27398(19) 0.3850(2) 0.07079(10) 0.0737(7) Uani 1 1 d D U . . .
O17 O 0.3839(6) 0.3854(5) 0.0941(4) 0.090(2) Uani 1 1 d . U . . .
O18 O 0.2745(7) 0.4228(6) 0.0056(3) 0.098(2) Uani 1 1 d . U . . .
O19 O 0.1923(8) 0.3359(8) 0.0995(4) 0.140(4) Uani 1 1 d . U . . .
O20 O 0.2088(10) 0.4914(9) 0.0700(6) 0.089(4) Uani 0.546(14) 1 d D U P A 1
O21 O 0.2985(17) 0.2726(9) 0.0694(7) 0.095(5) Uani 0.454(14) 1 d D U P A 2
O22 O 0.5035(6) 0.0634(5) 0.3935(4) 0.082(2) Uani 1 1 d . . . . .
O23 O 0.3116(9) 0.0928(5) 0.5333(4) 0.109(3) Uani 1 1 d . . . . .
O24 O 0.5957(10) 0.8298(10) 0.0085(5) 0.169(5) Uani 1 1 d . . . . .
O25 O 0.4745(10) 0.8796(11) 0.1048(9) 0.211(7) Uani 1 1 d . . . . .
O26 O 0.3204(14) 0.9958(11) 0.0478(7) 0.198(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.307(4) . ?
Cd1 O2 2.323(5) . ?
Cd1 N1 2.351(5) . ?
Cd1 N4 2.344(5) 2_566 ?
Cd1 N6 2.320(5) . ?
Cd1 N8 2.323(5) . ?
Cd2 O3 2.306(4) . ?
Cd2 O4 2.315(5) . ?
Cd2 N2 2.375(5) 2_765 ?
Cd2 N3 2.363(5) . ?
Cd2 N5 2.315(5) . ?
Cd2 N7 2.341(5) 1_656 ?
N1 C49 1.314(9) . ?
N1 C53 1.337(9) . ?
N2 C18 1.312(8) . ?
N2 C31 1.352(8) . ?
N3 C35 1.334(8) . ?
N3 C39 1.342(8) . ?
N4 C8 1.340(8) . ?
N4 C40 1.334(9) . ?
N5 C9 1.348(8) . ?
N5 C15 1.339(8) . ?
N6 C11 1.322(8) . ?
N6 C37 1.351(8) . ?
N7 C45 1.330(8) . ?
N7 C54 1.334(9) . ?
N8 C23 1.346(8) . ?
N8 C36 1.344(8) . ?
N9 N12 1.396(7) . ?
N9 C16 1.291(8) . ?
N10 N15 1.380(8) . ?
N10 C17 1.277(8) . ?
N11 N14 1.383(7) . ?
N11 C51 1.273(9) . ?
N12 C30 1.281(8) . ?
N13 N16 1.402(8) . ?
N13 C38 1.286(8) . ?
N14 C34 1.286(8) . ?
N15 C20 1.284(8) . ?
N16 C33 1.286(10) . ?
C1 C2 1.392(9) . ?
C1 C15 1.366(9) . ?
C2 C4 1.388(9) . ?
C2 C17 1.489(9) . ?
C3 C10 1.381(9) . ?
C3 C13 1.391(9) . ?
C3 C30 1.481(9) . ?
C4 C9 1.368(9) . ?
C5 C8 1.367(8) . ?
C5 C32 1.388(9) . ?
C6 C16 1.477(9) . ?
C6 C26 1.391(9) . ?
C6 C41 1.385(9) . ?
C7 C12 1.390(9) . ?
C7 C20 1.482(9) . ?
C7 C29 1.385(9) . ?
C10 C23 1.376(9) . ?
C11 C12 1.377(9) . ?
C13 C36 1.382(9) . ?
C14 C21 1.402(9) . ?
C14 C35 1.362(9) . ?
C16 C44 1.497(9) . ?
C17 C48 1.489(9) . ?
C18 C19 1.397(9) . ?
C19 C28 1.377(10) . ?
C20 C24 1.495(9) . ?
C21 C27 1.386(9) . ?
C21 C34 1.485(8) . ?
C22 C28 1.397(9) . ?
C22 C31 1.369(9) . ?
C25 C33 1.492(9) . ?
C25 C50 1.354(11) . ?
C25 C52 1.397(11) . ?
C26 C45 1.369(10) . ?
C27 C39 1.376(9) . ?
C28 C38 1.476(9) . ?
C29 C37 1.365(10) . ?
C30 C55 1.487(10) . ?
C32 C47 1.384(10) . ?
C32 C51 1.487(9) . ?
C33 C42 1.479(11) . ?
C34 C46 1.505(9) . ?
C38 C43 1.507(9) . ?
C40 C47 1.379(10) . ?
C41 C54 1.360(10) . ?
C49 C50 1.374(10) . ?
C51 C56 1.509(11) . ?
C52 C53 1.372(10) . ?
Cl1 O5 1.427(5) . ?
Cl1 O6 1.447(5) . ?
Cl1 O7 1.430(5) . ?
Cl1 O8 1.435(5) . ?
Cl2 O9 1.451(7) . ?
Cl2 O10 1.418(7) . ?
Cl2 O11 1.421(7) . ?
Cl2 O12 1.345(8) . ?
Cl3 O13 1.437(7) . ?
Cl3 O14 1.413(7) . ?
Cl3 O15 1.513(10) . ?
Cl3 O16 1.350(8) . ?
Cl4 O17 1.387(7) . ?
Cl4 O18 1.405(7) . ?
Cl4 O19 1.257(8) . ?
Cl4 O20 1.678(12) . ?
Cl4 O21 1.661(12) . ?

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 O2 82.37(16) . . ?
O1 Cd1 N1 87.56(17) . . ?
O1 Cd1 N4 88.57(16) . 2_566 ?
O1 Cd1 N6 88.66(17) . . ?
O1 Cd1 N8 173.39(16) . . ?
O2 Cd1 N1 88.02(18) . . ?
O2 Cd1 N4 88.03(19) . 2_566 ?
N4 Cd1 N1 174.80(19) 2_566 . ?
N6 Cd1 O2 170.97(18) . . ?
N6 Cd1 N1 90.61(18) . . ?
N6 Cd1 N4 92.77(18) . 2_566 ?
N6 Cd1 N8 97.95(17) . . ?
N8 Cd1 O2 91.02(17) . . ?
N8 Cd1 N1 92.26(18) . . ?
N8 Cd1 N4 91.18(17) . 2_566 ?
O3 Cd2 O4 83.87(18) . . ?
O3 Cd2 N2 93.25(17) . 2_765 ?
O3 Cd2 N3 90.08(17) . . ?
O3 Cd2 N5 176.57(16) . . ?
O3 Cd2 N7 86.00(17) . 1_656 ?
O4 Cd2 N2 93.3(2) . 2_765 ?
O4 Cd2 N3 84.60(19) . . ?
O4 Cd2 N5 92.70(18) . . ?
O4 Cd2 N7 169.67(18) . 1_656 ?
N3 Cd2 N2 175.87(17) . 2_765 ?
N5 Cd2 N2 86.79(17) . 2_765 ?
N5 Cd2 N3 89.75(17) . . ?
N5 Cd2 N7 97.43(17) . 1_656 ?
N7 Cd2 N2 89.27(17) 1_656 2_765 ?
N7 Cd2 N3 93.41(17) 1_656 . ?
C49 N1 Cd1 123.7(5) . . ?
C49 N1 C53 116.8(6) . . ?
C53 N1 Cd1 119.4(4) . . ?
C18 N2 Cd2 120.1(4) . 2_765 ?
C18 N2 C31 117.4(5) . . ?
C31 N2 Cd2 122.0(4) . 2_765 ?
C35 N3 Cd2 122.0(4) . . ?
C35 N3 C39 116.9(5) . . ?
C39 N3 Cd2 120.9(4) . . ?
C8 N4 Cd1 120.4(4) . 2_566 ?
C40 N4 Cd1 122.0(4) . 2_566 ?
C40 N4 C8 116.4(5) . . ?
C9 N5 Cd2 118.7(4) . . ?
C15 N5 Cd2 123.2(4) . . ?
C15 N5 C9 116.9(5) . . ?
C11 N6 Cd1 122.9(4) . . ?
C11 N6 C37 115.8(5) . . ?
C37 N6 Cd1 121.3(4) . . ?
C45 N7 Cd2 123.1(4) . 1_454 ?
C45 N7 C54 115.3(6) . . ?
C54 N7 Cd2 121.5(4) . 1_454 ?
C23 N8 Cd1 119.1(4) . . ?
C36 N8 Cd1 123.6(4) . . ?
C36 N8 C23 117.3(5) . . ?
C16 N9 N12 115.5(5) . . ?
C17 N10 N15 115.7(5) . . ?
C51 N11 N14 119.6(5) . . ?
C30 N12 N9 114.5(5) . . ?
C38 N13 N16 117.3(6) . . ?
C34 N14 N11 116.7(5) . . ?
C20 N15 N10 116.6(5) . . ?
C33 N16 N13 117.0(6) . . ?
C15 C1 C2 119.9(6) . . ?
C1 C2 C17 122.2(6) . . ?
C4 C2 C1 116.9(6) . . ?
C4 C2 C17 120.9(6) . . ?
C10 C3 C13 117.0(6) . . ?
C10 C3 C30 120.4(6) . . ?
C13 C3 C30 122.6(6) . . ?
C9 C4 C2 119.9(6) . . ?
C8 C5 C32 119.1(6) . . ?
C26 C6 C16 122.6(6) . . ?
C41 C6 C16 121.9(6) . . ?
C41 C6 C26 115.4(6) . . ?
C12 C7 C20 122.2(6) . . ?
C29 C7 C12 117.2(6) . . ?
C29 C7 C20 120.6(6) . . ?
N4 C8 C5 124.5(5) . . ?
N5 C9 C4 123.1(6) . . ?
C23 C10 C3 120.1(6) . . ?
N6 C11 C12 124.5(6) . . ?
C11 C12 C7 119.0(6) . . ?
C36 C13 C3 120.1(6) . . ?
C35 C14 C21 119.1(6) . . ?
N5 C15 C1 123.3(6) . . ?
N9 C16 C6 114.7(6) . . ?
N9 C16 C44 126.4(6) . . ?
C6 C16 C44 118.8(6) . . ?
N10 C17 C2 115.5(5) . . ?
N10 C17 C48 125.2(6) . . ?
C2 C17 C48 119.2(6) . . ?
N2 C18 C19 123.4(6) . . ?
C28 C19 C18 119.2(6) . . ?
N15 C20 C7 115.2(6) . . ?
N15 C20 C24 124.8(6) . . ?
C7 C20 C24 119.9(5) . . ?
C14 C21 C34 120.6(6) . . ?
C27 C21 C14 116.9(6) . . ?
C27 C21 C34 122.5(6) . . ?
C31 C22 C28 119.3(6) . . ?
N8 C23 C10 123.0(6) . . ?
C50 C25 C33 122.2(7) . . ?
C50 C25 C52 116.4(6) . . ?
C52 C25 C33 121.3(6) . . ?
C45 C26 C6 120.2(6) . . ?
C39 C27 C21 119.9(6) . . ?
C19 C28 C22 117.5(6) . . ?
C19 C28 C38 121.6(6) . . ?
C22 C28 C38 120.8(6) . . ?
C37 C29 C7 119.4(6) . . ?
N12 C30 C3 115.4(6) . . ?
N12 C30 C55 124.6(6) . . ?
C3 C30 C55 119.9(6) . . ?
N2 C31 C22 123.1(6) . . ?
C5 C32 C51 119.8(6) . . ?
C47 C32 C5 116.7(6) . . ?
C47 C32 C51 123.6(6) . . ?
N16 C33 C25 114.0(7) . . ?
N16 C33 C42 125.5(6) . . ?
C42 C33 C25 120.5(6) . . ?
N14 C34 C21 115.6(6) . . ?
N14 C34 C46 124.9(6) . . ?
C21 C34 C46 119.6(6) . . ?
N3 C35 C14 124.2(6) . . ?
N8 C36 C13 122.5(6) . . ?
N6 C37 C29 124.0(6) . . ?
N13 C38 C28 115.0(6) . . ?
N13 C38 C43 123.5(6) . . ?
C28 C38 C43 121.3(6) . . ?
N3 C39 C27 122.9(6) . . ?
N4 C40 C47 122.8(6) . . ?
C54 C41 C6 120.3(6) . . ?
N7 C45 C26 124.1(6) . . ?
C40 C47 C32 120.5(6) . . ?
N1 C49 C50 122.9(7) . . ?
C25 C50 C49 121.2(7) . . ?
N11 C51 C32 115.3(6) . . ?
N11 C51 C56 124.5(7) . . ?
C32 C51 C56 120.2(6) . . ?
C53 C52 C25 119.0(7) . . ?
N1 C53 C52 123.6(7) . . ?
N7 C54 C41 124.6(6) . . ?
O5 Cl1 O6 109.6(3) . . ?
O5 Cl1 O7 109.8(3) . . ?
O5 Cl1 O8 109.5(3) . . ?
O7 Cl1 O6 109.4(3) . . ?
O7 Cl1 O8 110.0(4) . . ?
O8 Cl1 O6 108.6(3) . . ?
O10 Cl2 O9 107.9(5) . . ?
O10 Cl2 O11 106.5(5) . . ?
O11 Cl2 O9 109.7(4) . . ?
O12 Cl2 O9 108.1(5) . . ?
O12 Cl2 O10 114.1(7) . . ?
O12 Cl2 O11 110.4(6) . . ?
O13 Cl3 O15 107.6(5) . . ?
O14 Cl3 O13 111.0(4) . . ?
O14 Cl3 O15 109.2(6) . . ?
O16 Cl3 O13 113.5(6) . . ?
O16 Cl3 O14 112.2(6) . . ?
O16 Cl3 O15 102.8(7) . . ?
O17 Cl4 O18 110.9(5) . . ?
O17 Cl4 O20 104.1(6) . . ?
O17 Cl4 O21 92.1(7) . . ?
O18 Cl4 O20 85.8(6) . . ?
O18 Cl4 O21 92.8(6) . . ?
O19 Cl4 O17 125.6(6) . . ?
O19 Cl4 O18 120.9(6) . . ?
O19 Cl4 O20 95.2(7) . . ?
O19 Cl4 O21 71.2(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_cp1                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: It (0.5617) is very close to this value.
;
_vrf_PLAT029_cp1                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.910 Why?  
RESPONSE: Unable to get more data for this crystal.
;
_vrf_PLAT430_cp1                 
;
PROBLEM: Short Inter D...A Contact  O25      ..O26      .       2.46 Ang.  
RESPONSE: It is very close to the accepted distance.
;
_vrf_PLAT306_cp1                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O22 Check 
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cp_2_bn
_database_code_depnum_ccdc_archive 'CCDC 1885212'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cd N8 O6 S2, 0.4(C7 H5 N)'
_chemical_formula_sum            'C36.8 H34 Cd N8.4 O6 S2'
_chemical_formula_weight         866.45
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8814(3)
_cell_length_b                   14.1900(4)
_cell_length_c                   15.7164(5)
_cell_angle_alpha                94.950(3)
_cell_angle_beta                 91.893(3)
_cell_angle_gamma                100.060(3)
_cell_volume                     2159.13(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      5.0900
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28332
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.893
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6862
_reflns_number_total             7608
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         2.918
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+11.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.47634(3) 0.71519(2) 0.31755(2) 0.02509(12) Uani 1 1 d . . . . .
S1 S 0.76633(11) 0.59672(8) 0.34992(8) 0.0287(3) Uani 1 1 d . . . . .
S2 S 1.21546(15) 0.87458(10) 0.32709(15) 0.0659(6) Uani 1 1 d . . . . .
O1 O 0.6527(3) 0.6295(2) 0.3056(2) 0.0350(8) Uani 1 1 d . . . . .
O2 O 1.3012(3) 0.8041(2) 0.3292(3) 0.0379(8) Uani 1 1 d . . . . .
O3 O 0.7228(4) 0.5435(2) 0.4206(3) 0.0437(9) Uani 1 1 d . . . . .
O4 O 0.8459(4) 0.5495(3) 0.2901(3) 0.0427(9) Uani 1 1 d . . . . .
O5 O 1.1614(5) 0.8702(5) 0.2309(4) 0.0810(17) Uani 1 1 d . . . . .
O6 O 1.2596(7) 0.9645(3) 0.3548(6) 0.137(4) Uani 1 1 d . . . . .
N1 N -0.3727(4) -0.1453(2) 0.2927(3) 0.0255(8) Uani 1 1 d . . . . .
N2 N 0.3110(4) 0.5793(3) 0.3282(3) 0.0278(9) Uani 1 1 d . . . . .
N3 N 0.5003(4) 0.7322(3) 0.4655(3) 0.0287(9) Uani 1 1 d . . . . .
N4 N 0.4396(4) 0.6798(3) 1.1696(3) 0.0293(9) Uani 1 1 d . . . . .
N5 N 0.0009(4) 0.2625(3) 0.2839(3) 0.0319(9) Uani 1 1 d . . . . .
N6 N -0.1019(4) 0.1824(3) 0.2905(3) 0.0307(9) Uani 1 1 d . . . . .
N7 N 0.5064(5) 0.6757(3) 0.8593(3) 0.0382(10) Uani 1 1 d . . . . .
N8 N 0.4970(5) 0.6734(3) 0.7715(3) 0.0381(10) Uani 1 1 d . . . . .
C1 C -0.2568(5) -0.1531(3) 0.2534(3) 0.0275(10) Uani 1 1 d . . . . .
H1 H -0.2415 -0.2142 0.2348 0.033 Uiso 1 1 calc R . . . .
C2 C 0.2046(4) 0.5826(3) 0.3775(3) 0.0269(10) Uani 1 1 d . . . . .
H2 H 0.2005 0.6402 0.4096 0.032 Uiso 1 1 calc R . . . .
C3 C -0.1138(5) 0.3372(3) 0.4033(3) 0.0287(10) Uani 1 1 d . . . . .
H3A H -0.1614 0.3893 0.3947 0.043 Uiso 1 1 calc GR . . . .
H3B H -0.0699 0.3466 0.4595 0.043 Uiso 1 1 calc GR . . . .
H3C H -0.1784 0.2777 0.3974 0.043 Uiso 1 1 calc GR . . . .
C4 C -0.3936(5) -0.0565(3) 0.3179(3) 0.0288(10) Uani 1 1 d . . . . .
H4 H -0.4749 -0.0498 0.3440 0.035 Uiso 1 1 calc R . . . .
C5 C -0.0076(4) 0.3337(3) 0.3382(3) 0.0261(10) Uani 1 1 d . . . . .
C6 C -0.3003(4) 0.0253(3) 0.3069(3) 0.0265(10) Uani 1 1 d . . . . .
H6 H -0.3180 0.0855 0.3264 0.032 Uiso 1 1 calc R . . . .
C7 C 0.1031(4) 0.4191(3) 0.3348(3) 0.0261(10) Uani 1 1 d . . . . .
C8 C -0.1584(5) -0.0748(3) 0.2388(3) 0.0278(10) Uani 1 1 d . . . . .
H8 H -0.0793 -0.0834 0.2110 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1001(4) 0.5055(3) 0.3837(3) 0.0265(10) Uani 1 1 d . . . . .
H9 H 0.0287 0.5110 0.4198 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5491(5) 0.8281(3) 0.5996(3) 0.0314(11) Uani 1 1 d . . . . .
H10 H 0.5745 0.8889 0.6286 0.038 Uiso 1 1 calc R . . . .
C11 C -0.0745(4) 0.1036(3) 0.2555(3) 0.0243(9) Uani 1 1 d . . . . .
C12 C 0.3282(5) 0.7013(4) 1.1310(4) 0.0393(12) Uani 1 1 d . . . . .
H12 H 0.2621 0.7224 1.1649 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5260(4) 0.7471(3) 0.6445(3) 0.0287(10) Uani 1 1 d . . . . .
C14 C 0.5340(5) 0.8177(3) 0.5118(3) 0.0319(11) Uani 1 1 d . . . . .
H14 H 0.5480 0.8729 0.4830 0.038 Uiso 1 1 calc R . . . .
C15 C 0.8452(5) 0.7487(3) 0.4728(3) 0.0305(10) Uani 1 1 d . . . . .
H15 H 0.7706 0.7212 0.5024 0.037 Uiso 1 1 calc R . . . .
C16 C -0.1796(4) 0.0169(3) 0.2664(3) 0.0220(9) Uani 1 1 d . . . . .
C17 C 0.4921(5) 0.6577(3) 0.5966(3) 0.0300(10) Uani 1 1 d . . . . .
H17 H 0.4768 0.6015 0.6239 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2153(5) 0.4153(3) 0.2844(4) 0.0372(12) Uani 1 1 d . . . . .
H18 H 0.2226 0.3585 0.2521 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3155(5) 0.4955(3) 0.2823(4) 0.0360(12) Uani 1 1 d . . . . .
H19 H 0.3894 0.4917 0.2478 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4046(5) 0.6656(3) 0.9911(3) 0.0331(11) Uani 1 1 d . . . . .
C21 C 0.8757(4) 0.7039(3) 0.3950(3) 0.0267(10) Uani 1 1 d . . . . .
C22 C 0.4815(4) 0.6535(3) 0.5088(3) 0.0287(10) Uani 1 1 d . . . . .
H22 H 0.4604 0.5934 0.4778 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3920(5) 0.6653(4) 0.8971(3) 0.0358(11) Uani 1 1 d . . . . .
C24 C 0.9886(5) 0.7431(3) 0.3515(4) 0.0342(11) Uani 1 1 d . . . . .
H24 H 1.0093 0.7124 0.3001 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5324(5) 0.7534(4) 0.7389(4) 0.0341(11) Uani 1 1 d . . . . .
C26 C 0.5195(5) 0.6404(4) 1.0314(3) 0.0365(12) Uani 1 1 d . . . . .
H26 H 0.5867 0.6186 0.9988 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5332(5) 0.6479(4) 1.1189(4) 0.0352(11) Uani 1 1 d . . . . .
H27 H 0.6100 0.6302 1.1445 0.042 Uiso 1 1 calc R . . . .
C28 C 1.0402(5) 0.8742(4) 0.4618(4) 0.0461(15) Uani 1 1 d . . . . .
H28 H 1.0955 0.9316 0.4838 0.055 Uiso 1 1 calc R . . . .
C29 C 0.9269(5) 0.8341(4) 0.5056(4) 0.0388(12) Uani 1 1 d . . . . .
H29 H 0.9064 0.8649 0.5570 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3059(6) 0.6940(4) 1.0434(4) 0.0419(13) Uani 1 1 d . . . . .
H30 H 0.2251 0.7079 1.0195 0.050 Uiso 1 1 calc R . . . .
C31 C 1.0698(5) 0.8278(3) 0.3849(4) 0.0436(14) Uani 1 1 d . . . . .
C32 C 0.5709(6) 0.8484(4) 0.7921(4) 0.0431(13) Uani 1 1 d . . . . .
H32A H 0.4895 0.8748 0.8031 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.6329 0.8919 0.7618 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.6148 0.8389 0.8453 0.065 Uiso 1 1 calc GR . . . .
C33 C 0.2542(6) 0.6590(5) 0.8515(4) 0.0491(14) Uani 1 1 d . . . . .
H33A H 0.2401 0.7224 0.8413 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.1831 0.6301 0.8862 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.2513 0.6206 0.7980 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.0526(7) 0.0914(4) 0.2106(6) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.1053 0.1534 0.2031 0.113 Uiso 1 1 calc GR . . . .
H34B H 0.0278 0.0563 0.1557 0.113 Uiso 1 1 calc GR . . . .
H34C H 0.1064 0.0566 0.2440 0.113 Uiso 1 1 calc GR . . . .


_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 2.297(3) . ?
Cd1 O2 2.316(3) 1_455 ?
Cd1 N1 2.331(3) 1_665 ?
Cd1 N2 2.321(4) . ?
Cd1 N3 2.317(4) . ?
Cd1 N4 2.339(4) 1_554 ?
S1 O1 1.466(3) . ?
S1 O3 1.433(4) . ?
S1 O4 1.440(4) . ?
S1 C21 1.781(5) . ?
S2 O2 1.421(4) . ?
S2 O5 1.579(6) . ?
S2 O6 1.305(6) . ?
S2 C31 1.787(5) . ?
O2 Cd1 2.316(3) 1_655 ?
N1 Cd1 2.331(3) 1_445 ?
N1 C1 1.336(6) . ?
N1 C4 1.341(6) . ?
N2 C2 1.332(6) . ?
N2 C19 1.344(6) . ?
N3 C14 1.342(6) . ?
N3 C22 1.346(6) . ?
N4 Cd1 2.339(4) 1_556 ?
N4 C12 1.333(7) . ?
N4 C27 1.351(6) . ?
N5 N6 1.398(5) . ?
N5 C5 1.281(6) . ?
N6 C11 1.279(6) . ?
N7 N8 1.377(6) . ?
N7 C23 1.286(7) . ?
N8 C25 1.284(7) . ?
C1 C8 1.383(6) . ?
C2 C9 1.380(6) . ?
C3 C5 1.493(6) . ?
C4 C6 1.378(6) . ?
C5 C7 1.490(6) . ?
C6 C16 1.389(6) . ?
C7 C9 1.394(6) . ?
C7 C18 1.390(7) . ?
C8 C16 1.389(6) . ?
C10 C13 1.390(7) . ?
C10 C14 1.374(7) . ?
C11 C16 1.491(6) . ?
C11 C34 1.489(7) . ?
C12 C30 1.379(8) . ?
C13 C17 1.400(7) . ?
C13 C25 1.477(7) . ?
C15 C21 1.395(7) . ?
C15 C29 1.382(7) . ?
C17 C22 1.376(7) . ?
C18 C19 1.376(7) . ?
C20 C23 1.478(7) . ?
C20 C26 1.396(7) . ?
C20 C30 1.386(7) . ?
C21 C24 1.387(7) . ?
C23 C33 1.503(8) . ?
C24 C31 1.374(7) . ?
C25 C32 1.505(7) . ?
C26 C27 1.372(8) . ?
C28 C29 1.396(8) . ?
C28 C31 1.391(9) . ?

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 O2 178.96(12) . 1_455 ?
O1 Cd1 N1 89.96(12) . 1_665 ?
O1 Cd1 N2 93.51(12) . . ?
O1 Cd1 N3 92.43(13) . . ?
O1 Cd1 N4 86.05(14) . 1_554 ?
O2 Cd1 N1 89.00(12) 1_455 1_665 ?
O2 Cd1 N2 87.53(12) 1_455 . ?
O2 Cd1 N3 87.69(14) 1_455 . ?
O2 Cd1 N4 93.94(14) 1_455 1_554 ?
N1 Cd1 N4 88.74(13) 1_665 1_554 ?
N2 Cd1 N1 173.25(14) . 1_665 ?
N2 Cd1 N4 85.74(14) . 1_554 ?
N3 Cd1 N1 97.68(13) . 1_665 ?
N3 Cd1 N2 87.96(14) . . ?
N3 Cd1 N4 173.41(13) . 1_554 ?
O1 S1 C21 104.97(19) . . ?
O3 S1 O1 112.8(2) . . ?
O3 S1 O4 114.7(2) . . ?
O3 S1 C21 105.9(2) . . ?
O4 S1 O1 110.9(2) . . ?
O4 S1 C21 106.7(2) . . ?
O2 S2 O5 105.9(3) . . ?
O2 S2 C31 104.2(2) . . ?
O5 S2 C31 106.0(3) . . ?
O6 S2 O2 122.0(4) . . ?
O6 S2 O5 108.3(5) . . ?
O6 S2 C31 109.4(3) . . ?
S1 O1 Cd1 146.4(2) . . ?
S2 O2 Cd1 166.7(2) . 1_655 ?
C1 N1 Cd1 119.0(3) . 1_445 ?
C1 N1 C4 117.4(4) . . ?
C4 N1 Cd1 123.5(3) . 1_445 ?
C2 N2 Cd1 121.0(3) . . ?
C2 N2 C19 117.4(4) . . ?
C19 N2 Cd1 121.6(3) . . ?
C14 N3 Cd1 123.3(3) . . ?
C14 N3 C22 117.1(4) . . ?
C22 N3 Cd1 119.6(3) . . ?
C12 N4 Cd1 119.2(3) . 1_556 ?
C12 N4 C27 117.2(4) . . ?
C27 N4 Cd1 123.2(3) . 1_556 ?
C5 N5 N6 113.4(4) . . ?
C11 N6 N5 114.2(4) . . ?
C23 N7 N8 116.3(5) . . ?
C25 N8 N7 117.1(5) . . ?
N1 C1 C8 123.3(4) . . ?
N2 C2 C9 123.7(4) . . ?
N1 C4 C6 123.1(4) . . ?
N5 C5 C3 126.4(4) . . ?
N5 C5 C7 114.7(4) . . ?
C7 C5 C3 118.9(4) . . ?
C4 C6 C16 119.3(4) . . ?
C9 C7 C5 121.4(4) . . ?
C18 C7 C5 121.4(4) . . ?
C18 C7 C9 117.3(4) . . ?
C1 C8 C16 119.0(4) . . ?
C2 C9 C7 119.0(4) . . ?
C14 C10 C13 119.5(4) . . ?
N6 C11 C16 114.6(4) . . ?
N6 C11 C34 126.3(4) . . ?
C34 C11 C16 119.0(4) . . ?
N4 C12 C30 123.5(5) . . ?
C10 C13 C17 117.2(5) . . ?
C10 C13 C25 122.3(4) . . ?
C17 C13 C25 120.4(4) . . ?
N3 C14 C10 123.5(4) . . ?
C29 C15 C21 119.5(5) . . ?
C6 C16 C11 120.8(4) . . ?
C8 C16 C6 117.9(4) . . ?
C8 C16 C11 121.3(4) . . ?
C22 C17 C13 119.6(4) . . ?
C19 C18 C7 120.0(4) . . ?
N2 C19 C18 122.7(4) . . ?
C26 C20 C23 121.2(5) . . ?
C30 C20 C23 121.8(5) . . ?
C30 C20 C26 117.1(5) . . ?
C15 C21 S1 119.7(3) . . ?
C24 C21 S1 119.6(4) . . ?
C24 C21 C15 120.7(4) . . ?
N3 C22 C17 123.0(4) . . ?
N7 C23 C20 115.3(5) . . ?
N7 C23 C33 123.6(5) . . ?
C20 C23 C33 121.0(5) . . ?
C31 C24 C21 119.5(5) . . ?
N8 C25 C13 115.4(5) . . ?
N8 C25 C32 122.9(5) . . ?
C13 C25 C32 121.6(4) . . ?
C27 C26 C20 119.9(5) . . ?
N4 C27 C26 122.7(5) . . ?
C31 C28 C29 119.5(5) . . ?
C15 C29 C28 120.1(5) . . ?
C12 C30 C20 119.6(5) . . ?
C24 C31 S2 117.7(5) . . ?
C24 C31 C28 120.8(5) . . ?
C28 C31 S2 121.5(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.012 -0.004 0.000 521 39 benzonitrile

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cp_2
_database_code_depnum_ccdc_archive 'CCDC 1834451'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cd N8 O6 S2, 2(H2 O), C H4 O'
_chemical_formula_sum            'C35 H40 Cd N8 O9 S2'
_chemical_formula_weight         893.19
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8572(5)
_cell_length_b                   14.2441(7)
_cell_length_c                   15.6512(9)
_cell_angle_alpha                96.235(4)
_cell_angle_beta                 94.357(4)
_cell_angle_gamma                100.569(4)
_cell_volume                     2137.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      5.0900
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         5.038
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6389
_reflns_number_total             7533
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         1.469
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+9.8424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C27(H27), C30(H30),
  C32(H32), C33(H33), C34(H34)
2.b Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.47434(4) 0.70925(3) 0.32101(2) 0.02023(13) Uani 1 1 d . . . . .
S1 S 0.76133(13) 0.59103(9) 0.35651(9) 0.0251(3) Uani 1 1 d . . . . .
S2 S 1.21193(14) 0.86599(10) 0.32767(11) 0.0321(3) Uani 1 1 d . . . . .
O1 O 0.6463(4) 0.6221(3) 0.3105(3) 0.0315(9) Uani 1 1 d . . . . .
O2 O 1.3044(4) 0.7987(3) 0.3374(3) 0.0369(10) Uani 1 1 d . . . . .
O3 O 0.7198(5) 0.5441(3) 0.4299(3) 0.0416(11) Uani 1 1 d . . . . .
O4 O 0.8360(4) 0.5396(3) 0.2981(3) 0.0376(10) Uani 1 1 d . . . . .
O5 O 1.1559(5) 0.8588(4) 0.2385(3) 0.0459(11) Uani 1 1 d . . . . .
O6 O 1.2705(5) 0.9613(3) 0.3666(4) 0.0527(13) Uani 1 1 d . . . . .
N1 N 0.6247(4) 0.8490(3) 0.2999(3) 0.0249(10) Uani 1 1 d . . . . .
N2 N 1.3068(4) 1.5747(3) 0.3267(3) 0.0218(9) Uani 1 1 d . . . . .
N3 N 0.5034(4) 0.7284(3) 0.4700(3) 0.0236(9) Uani 1 1 d . . . . .
N4 N 0.4354(5) 0.6767(3) 1.1716(3) 0.0281(10) Uani 1 1 d . . . . .
N5 N 0.8884(4) 1.1774(3) 0.2880(3) 0.0260(10) Uani 1 1 d . . . . .
N6 N 0.9915(4) 1.2570(3) 0.2829(3) 0.0265(10) Uani 1 1 d . . . . .
N7 N 0.5101(6) 0.6759(4) 0.8642(3) 0.0370(12) Uani 1 1 d . . . . .
N8 N 0.5035(5) 0.6740(4) 0.7758(3) 0.0352(11) Uani 1 1 d . . . . .
C1 C 0.6041(6) 0.9385(4) 0.3227(4) 0.0282(12) Uani 1 1 d . . . . .
H1 H 0.5226 0.9459 0.3466 0.034 Uiso 1 1 calc R . . . .
C2 C 1.1009(5) 1.5013(3) 0.3848(3) 0.0217(10) Uani 1 1 d . . . . .
H2 H 1.0340 1.5069 0.4230 0.026 Uiso 1 1 calc R . . . .
C3 C 0.7424(5) 0.8410(4) 0.2644(3) 0.0250(11) Uani 1 1 d . . . . .
H3 H 0.7581 0.7796 0.2477 0.030 Uiso 1 1 calc R . . . .
C4 C 0.9861(5) 1.3307(3) 0.3360(3) 0.0218(11) Uani 1 1 d . . . . .
C5 C 0.4888(5) 0.6509(4) 0.5132(3) 0.0248(11) Uani 1 1 d . . . . .
H5 H 0.4705 0.5902 0.4813 0.030 Uiso 1 1 calc R . . . .
C6 C 1.2069(5) 1.5781(4) 0.3790(3) 0.0245(11) Uani 1 1 d . . . . .
H6 H 1.2084 1.6356 0.4137 0.029 Uiso 1 1 calc R . . . .
C7 C 1.0969(5) 1.4155(3) 0.3322(3) 0.0220(11) Uani 1 1 d . . . . .
C8 C 0.8833(5) 1.3350(4) 0.4015(4) 0.0257(11) Uani 1 1 d . . . . .
H8A H 0.8171 1.2755 0.3942 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.8361 1.3872 0.3936 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.9309 1.3451 0.4585 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.5489(6) 0.8268(4) 0.6055(4) 0.0277(12) Uani 1 1 d . . . . .
H9 H 0.5713 0.8883 0.6358 0.033 Uiso 1 1 calc R . . . .
C10 C 1.3019(6) 1.4919(4) 0.2774(4) 0.0299(12) Uani 1 1 d . . . . .
H10 H 1.3710 1.4877 0.2407 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5341(5) 0.8151(4) 0.5182(4) 0.0272(12) Uani 1 1 d . . . . .
H11 H 0.5456 0.8698 0.4900 0.033 Uiso 1 1 calc R . . . .
C12 C 0.9249(5) 1.0968(4) 0.2679(4) 0.0260(11) Uani 1 1 d . . . . .
C13 C 0.8415(6) 0.9186(4) 0.2514(4) 0.0281(12) Uani 1 1 d . . . . .
H13 H 0.9217 0.9094 0.2266 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3333(7) 0.7072(5) 1.1311(4) 0.0417(15) Uani 1 1 d . . . . .
H14 H 0.2719 0.7336 1.1642 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6967(5) 1.0192(4) 0.3124(4) 0.0281(12) Uani 1 1 d . . . . .
H15 H 0.6782 1.0797 0.3297 0.034 Uiso 1 1 calc R . . . .
C16 C 1.2002(6) 1.4124(4) 0.2780(4) 0.0304(12) Uani 1 1 d . . . . .
H16 H 1.2008 1.3562 0.2418 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4994(5) 0.6565(4) 0.6010(3) 0.0264(11) Uani 1 1 d . . . . .
H17 H 0.4858 0.6007 0.6275 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5305(5) 0.7461(4) 0.6506(3) 0.0261(11) Uani 1 1 d . . . . .
C19 C 0.5357(6) 0.7541(4) 0.7445(4) 0.0308(12) Uani 1 1 d . . . . .
C20 C 0.8193(5) 1.0106(4) 0.2760(3) 0.0248(11) Uani 1 1 d . . . . .
C21 C 0.4049(7) 0.6667(4) 0.9921(4) 0.0325(13) Uani 1 1 d . . . . .
C22 C 0.5228(6) 0.6395(4) 1.1223(4) 0.0336(13) Uani 1 1 d . . . . .
H22 H 0.5942 0.6157 1.1496 0.040 Uiso 1 1 calc R . . . .
C23 C 0.3113(7) 0.7023(5) 1.0414(4) 0.0439(16) Uani 1 1 d . . . . .
H23 H 0.2354 0.7226 1.0156 0.053 Uiso 1 1 calc R . . . .
C24 C 0.3952(7) 0.6689(4) 0.8974(4) 0.0347(13) Uani 1 1 d . . . . .
C25 C 0.2599(7) 0.6667(5) 0.8470(4) 0.0424(15) Uani 1 1 d . . . . .
H25A H 0.2575 0.7292 0.8301 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.1857 0.6491 0.8820 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.2493 0.6204 0.7964 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.5716(7) 0.8507(5) 0.7996(4) 0.0399(15) Uani 1 1 d . . . . .
H26A H 0.4886 0.8757 0.8069 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.6348 0.8944 0.7719 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.6142 0.8433 0.8551 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.5128(7) 0.6346(4) 1.0341(4) 0.0359(14) Uani 1 1 d . . . . .
H27 H 0.5778 0.6100 1.0029 0.043 Uiso 1 1 calc R . . . .
C28 C 1.0635(6) 1.0845(4) 0.2401(5) 0.0426(16) Uani 1 1 d . . . . .
H28A H 1.1111 1.1442 0.2242 0.064 Uiso 1 1 calc GR . . . .
H28B H 1.0508 1.0355 0.1915 0.064 Uiso 1 1 calc GR . . . .
H28C H 1.1174 1.0661 0.2869 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.8745(3) 0.69966(18) 0.3991(2) 0.0245(11) Uani 1 1 d . . . . .
C30 C 0.9856(3) 0.7356(2) 0.35471(19) 0.0239(11) Uani 1 1 d G . . . .
H30 H 1.0031 0.7007 0.3043 0.029 Uiso 1 1 calc R . . . .
C31 C 1.0708(3) 0.8237(2) 0.3856(2) 0.0264(11) Uani 1 1 d G . . . .
C32 C 1.0447(3) 0.87581(19) 0.4609(2) 0.0321(13) Uani 1 1 d G . . . .
H32 H 1.1017 0.9347 0.4816 0.038 Uiso 1 1 calc R . . . .
C33 C 0.9336(3) 0.8399(2) 0.50529(19) 0.0329(13) Uani 1 1 d G . . . .
H33 H 0.9162 0.8748 0.5557 0.039 Uiso 1 1 calc R . . . .
C34 C 0.8485(3) 0.7518(2) 0.4744(2) 0.0285(12) Uani 1 1 d G . . . .
H34 H 0.7741 0.7278 0.5041 0.034 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 2.284(4) . ?
Cd1 O2 2.296(4) 1_455 ?
Cd1 N1 2.324(4) . ?
Cd1 N2 2.304(4) 1_445 ?
Cd1 N3 2.308(4) . ?
Cd1 N4 2.323(5) 1_554 ?
S1 O1 1.459(4) . ?
S1 O3 1.438(4) . ?
S1 O4 1.438(4) . ?
S1 C29 1.764(2) . ?
S2 O2 1.450(4) . ?
S2 O5 1.447(5) . ?
S2 O6 1.424(5) . ?
S2 C31 1.768(3) . ?
O2 Cd1 2.296(4) 1_655 ?
N1 C1 1.342(7) . ?
N1 C3 1.342(7) . ?
N2 Cd1 2.304(4) 1_665 ?
N2 C6 1.332(7) . ?
N2 C10 1.328(7) . ?
N3 C5 1.347(7) . ?
N3 C11 1.346(7) . ?
N4 Cd1 2.323(5) 1_556 ?
N4 C14 1.314(8) . ?
N4 C22 1.341(7) . ?
N5 N6 1.390(6) . ?
N5 C12 1.279(7) . ?
N6 C4 1.280(7) . ?
N7 N8 1.377(7) . ?
N7 C24 1.275(8) . ?
N8 C19 1.286(7) . ?
C1 C15 1.362(7) . ?
C2 C6 1.383(7) . ?
C2 C7 1.389(7) . ?
C3 C13 1.378(7) . ?
C4 C7 1.482(7) . ?
C4 C8 1.499(7) . ?
C5 C17 1.362(8) . ?
C7 C16 1.378(7) . ?
C9 C11 1.352(8) . ?
C9 C18 1.403(8) . ?
C10 C16 1.370(7) . ?
C12 C20 1.481(7) . ?
C12 C28 1.500(8) . ?
C13 C20 1.386(8) . ?
C14 C23 1.397(9) . ?
C15 C20 1.395(7) . ?
C17 C18 1.389(8) . ?
C18 C19 1.458(8) . ?
C19 C26 1.510(8) . ?
C21 C23 1.378(9) . ?
C21 C24 1.481(8) . ?
C21 C27 1.382(9) . ?
C22 C27 1.370(8) . ?
C24 C25 1.491(9) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?

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 O2 177.70(15) . 1_455 ?
O1 Cd1 N1 91.46(15) . . ?
O1 Cd1 N2 92.94(14) . 1_445 ?
O1 Cd1 N3 92.55(15) . . ?
O1 Cd1 N4 86.33(15) . 1_554 ?
O2 Cd1 N1 88.33(15) 1_455 . ?
O2 Cd1 N2 87.53(14) 1_455 1_445 ?
O2 Cd1 N3 85.22(16) 1_455 . ?
O2 Cd1 N4 95.94(16) 1_455 1_554 ?
N2 Cd1 N1 172.37(15) 1_445 . ?
N2 Cd1 N3 88.20(15) 1_445 . ?
N2 Cd1 N4 87.14(15) 1_445 1_554 ?
N3 Cd1 N1 97.84(15) . . ?
N3 Cd1 N4 175.14(15) . 1_554 ?
N4 Cd1 N1 86.91(16) 1_554 . ?
O1 S1 C29 104.0(2) . . ?
O3 S1 O1 112.3(3) . . ?
O3 S1 C29 105.8(2) . . ?
O4 S1 O1 111.3(3) . . ?
O4 S1 O3 115.6(3) . . ?
O4 S1 C29 106.8(2) . . ?
O2 S2 C31 104.5(2) . . ?
O5 S2 O2 110.5(3) . . ?
O5 S2 C31 106.2(2) . . ?
O6 S2 O2 113.3(3) . . ?
O6 S2 O5 114.7(3) . . ?
O6 S2 C31 106.9(2) . . ?
S1 O1 Cd1 145.9(2) . . ?
S2 O2 Cd1 164.5(3) . 1_655 ?
C1 N1 Cd1 124.6(4) . . ?
C3 N1 Cd1 118.6(3) . . ?
C3 N1 C1 116.8(4) . . ?
C6 N2 Cd1 120.5(3) . 1_665 ?
C10 N2 Cd1 122.6(3) . 1_665 ?
C10 N2 C6 116.9(4) . . ?
C5 N3 Cd1 120.3(3) . . ?
C11 N3 Cd1 123.1(3) . . ?
C11 N3 C5 116.5(5) . . ?
C14 N4 Cd1 119.3(4) . 1_556 ?
C14 N4 C22 116.8(5) . . ?
C22 N4 Cd1 123.3(4) . 1_556 ?
C12 N5 N6 113.7(4) . . ?
C4 N6 N5 114.1(4) . . ?
C24 N7 N8 116.4(5) . . ?
C19 N8 N7 118.3(5) . . ?
N1 C1 C15 123.2(5) . . ?
C6 C2 C7 118.2(5) . . ?
N1 C3 C13 123.9(5) . . ?
N6 C4 C7 114.7(5) . . ?
N6 C4 C8 125.4(4) . . ?
C7 C4 C8 119.8(4) . . ?
N3 C5 C17 123.6(5) . . ?
N2 C6 C2 124.1(5) . . ?
C2 C7 C4 120.6(5) . . ?
C16 C7 C2 117.6(5) . . ?
C16 C7 C4 121.8(5) . . ?
C11 C9 C18 120.1(5) . . ?
N2 C10 C16 123.2(5) . . ?
N3 C11 C9 123.4(5) . . ?
N5 C12 C20 115.1(5) . . ?
N5 C12 C28 125.5(5) . . ?
C20 C12 C28 119.4(5) . . ?
C3 C13 C20 118.6(5) . . ?
N4 C14 C23 124.0(6) . . ?
C1 C15 C20 119.7(5) . . ?
C10 C16 C7 120.1(5) . . ?
C5 C17 C18 119.7(5) . . ?
C9 C18 C19 122.7(5) . . ?
C17 C18 C9 116.6(5) . . ?
C17 C18 C19 120.7(5) . . ?
N8 C19 C18 115.3(5) . . ?
N8 C19 C26 123.3(5) . . ?
C18 C19 C26 121.4(5) . . ?
C13 C20 C12 121.3(5) . . ?
C13 C20 C15 117.7(5) . . ?
C15 C20 C12 120.9(5) . . ?
C23 C21 C24 120.7(6) . . ?
C23 C21 C27 118.1(5) . . ?
C27 C21 C24 121.1(5) . . ?
N4 C22 C27 123.6(5) . . ?
C21 C23 C14 118.3(6) . . ?
N7 C24 C21 115.2(6) . . ?
N7 C24 C25 123.6(5) . . ?
C21 C24 C25 121.2(5) . . ?
C22 C27 C21 119.2(5) . . ?
C30 C29 S1 119.78(18) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 S1 120.14(18) . . ?
C29 C30 C31 120.0 . . ?
C30 C31 S2 118.47(19) . . ?
C32 C31 S2 121.53(19) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C29 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.253 -0.281 0.000 559.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
