# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_20170629e1
_database_code_depnum_ccdc_archive 'CCDC 1882223'
loop_
_audit_author_name
_audit_author_address
'Zhi-wei Zhai'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-02-17 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H13 N5 O4 S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C25 H20 N6 O5 S2 Zn'
_chemical_formula_weight         613.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Zn'
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   18.5564(2)
_cell_length_b                   17.2237(2)
_cell_length_c                   16.5743(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5297.31(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5240
_cell_measurement_theta_min      3.5300
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.112
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    0.50    --    0.00  19.00 -90.00  222
  2  ω     27.00  52.00   0.50    0.50    --    0.00  38.00  30.00   50
  3  ω     28.00  54.00   0.50    0.50    --    0.00  38.00 -60.00   52
  4  ω     53.00 123.00   0.50    2.50    --   95.20 -15.00   0.00  140
  5  ω     58.00 112.00   0.50    2.50    --   95.20 -30.00 -60.00  108
  6  ω     96.00 127.00   0.50    2.50    --   95.20  77.00 -60.00   62
  7  ω    142.00 169.00   0.50    2.50    --   95.20  77.00 -60.00   54
  8  ω     28.00 107.00   0.50    2.50    --   95.20 -30.00  30.00  158
  9  ω     36.00 124.00   0.50    2.50    --   95.20 -82.00 -90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0558150000
_diffrn_orient_matrix_UB_12      0.0599457000
_diffrn_orient_matrix_UB_13      -0.0290847000
_diffrn_orient_matrix_UB_21      0.0340381000
_diffrn_orient_matrix_UB_22      0.0616750000
_diffrn_orient_matrix_UB_23      0.0554976000
_diffrn_orient_matrix_UB_31      0.0511824000
_diffrn_orient_matrix_UB_32      0.0244814000
_diffrn_orient_matrix_UB_33      -0.0686736000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4601
_reflns_number_total             5234
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.296
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0353P)²+4.6588P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C3A, C3B}
{C4A, C4B}
3. Restrained distances
 O6A-C26 \\sim O6B-C26
 with sigma of 0.01
 N7-C27B \\sim N7-C27A \\sim N7-C28B \\sim N7-C28A \\sim N7-C26
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C27A \\sim C28A \\sim C27B \\sim C28B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
5. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C26(0.5) H26(0.25) H26A(0.25) O6A(0.25) N5A(0.5)
 H5AA(0.5) H5AB(0.5) C27A(0.25) H27A(0.25) H27B(0.25) H27C(0.25) C3A(0.5)
 C4B(0.5) H4B(0.5) C28A(0.25) H28A(0.25) H28B(0.25) H28C(0.25) O6B(0.25)
 N5B(0.5) H5BA(0.5) H5BB(0.5) C27B(0.25) H27D(0.25) H27E(0.25) H27F(0.25)
 C4A(0.5) C3B(0.5) H3B(0.5) C28B(0.25) H28D(0.25) H28E(0.25) H28F(0.25)
6.a Riding coordinates:
 C24(H24A,H24B,H24C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C27B(H27D,
 H27E,H27F), C28B(H28D,H28E,H28F)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C13(H13), C10(H10), C6(H6), C23(H23), C21(H21), C22(H22),
 C26(H26), C26(H26A), C12(H12), C7(H7), C19(H19), C4B(H4B), C3B(H3B)
6.c X=CH2 refined with riding coordinates:
 N5A(H5AA,H5AB), N5B(H5BA,H5BB)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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
Zn1 Zn 0.56082(2) 0.03520(2) 0.40682(2) 0.01688(9) Uani 1 1 d . . . . .
S2 S 0.62941(3) 0.60871(3) 0.46819(3) 0.02835(13) Uani 1 1 d . . . . .
S1 S 0.48930(3) 0.45890(3) 0.35523(4) 0.02705(13) Uani 1 1 d . . . . .
O4 O 0.09369(8) -0.04409(9) 0.22778(9) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.40578(8) -0.03756(8) 0.47625(8) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.16950(8) -0.03600(9) 0.12644(9) 0.0290(3) Uani 1 1 d . . . . .
O5 O 0.7500 0.2500 0.0660(2) 0.0690(9) Uani 1 2 d S T P . .
O1 O 0.45579(7) 0.03475(8) 0.37969(9) 0.0225(3) Uani 1 1 d . . . . .
N4 N 0.51666(10) 0.61958(10) 0.37335(12) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.56508(9) 0.90825(10) 0.40232(11) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.60124(10) 0.44840(10) 0.45116(11) 0.0247(4) Uani 1 1 d . . . . .
N7 N 0.2500 0.2500 0.2958(2) 0.0827(14) Uani 1 2 d DS T P . .
N1 N 0.55615(9) 0.15994(10) 0.41083(10) 0.0212(4) Uani 1 1 d . . . . .
N6 N 0.7500 0.2500 0.2042(2) 0.0489(8) Uani 1 2 d S T P . .
C9 C 0.60508(12) 0.20109(12) 0.45194(15) 0.0297(5) Uani 1 1 d . . . . .
H9 H 0.6403 0.1744 0.4807 0.036 Uiso 1 1 calc R . . . .
C20 C 0.61421(12) 0.86989(12) 0.44589(14) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.6483 0.8987 0.4742 0.032 Uiso 1 1 calc R . . . .
C13 C 0.50631(12) 0.19906(13) 0.36933(14) 0.0293(5) Uani 1 1 d . . . . .
H13 H 0.4724 0.1712 0.3399 0.035 Uiso 1 1 calc R . . . .
C10 C 0.60586(13) 0.28141(13) 0.45364(15) 0.0321(5) Uani 1 1 d . . . . .
H10 H 0.6409 0.3078 0.4828 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7138(4) 0.2593(5) 0.2777(5) 0.080(2) Uani 0.5 1 d . . . . .
H25A H 0.7431 0.2892 0.3139 0.120 Uiso 0.5 1 calc GR . . . .
H25B H 0.7045 0.2092 0.3010 0.120 Uiso 0.5 1 calc GR . . . .
H25C H 0.6690 0.2857 0.2687 0.120 Uiso 0.5 1 calc GR . . . .
C5 C 0.21956(11) -0.03147(12) 0.25741(12) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.28589(12) -0.00841(15) 0.22587(13) 0.0308(5) Uani 1 1 d . . . . .
H6 H 0.2907 0.0000 0.1707 0.037 Uiso 1 1 calc R . . . .
C8 C 0.15674(11) -0.03838(12) 0.20139(13) 0.0235(4) Uani 1 1 d . . . . .
C23 C 0.7219(3) 0.2603(4) 0.1315(4) 0.0516(14) Uani 0.5 1 d . . . . .
H23 H 0.6744 0.2777 0.1304 0.062 Uiso 0.5 1 calc R . . . .
C21 C 0.51752(12) 0.86538(12) 0.36017(13) 0.0255(4) Uani 1 1 d . . . . .
H21 H 0.4837 0.8910 0.3284 0.031 Uiso 1 1 calc R . . . .
C22 C 0.51645(12) 0.78529(12) 0.36182(14) 0.0274(5) Uani 1 1 d . . . . .
H22 H 0.4826 0.7579 0.3318 0.033 Uiso 1 1 calc R . . . .
C1 C 0.40455(10) -0.00409(11) 0.40945(12) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.58690(12) 0.52484(12) 0.43710(13) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.56517(11) 0.66061(12) 0.41221(13) 0.0245(4) Uani 1 1 d . . . . .
C14 C 0.55336(11) 0.40719(12) 0.41115(12) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.8293(3) 0.2363(4) 0.2100(4) 0.0632(18) Uani 0.5 1 d . . . . .
H24A H 0.8424 0.2290 0.2655 0.095 Uiso 0.5 1 d R . . . .
H24B H 0.8421 0.1908 0.1797 0.095 Uiso 0.5 1 d R . . . .
H24C H 0.8545 0.2804 0.1887 0.095 Uiso 0.5 1 d R . . . .
C2 C 0.33845(11) -0.01236(12) 0.35851(12) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.2444(4) 0.1980(4) 0.3634(4) 0.0562(16) Uani 0.5 1 d D . . B .
H26 H 0.2817 0.1625 0.3698 0.067 Uiso 0.25 1 calc R . . A 1
H26A H 0.2365 0.1460 0.3512 0.067 Uiso 0.25 1 calc R . . A 2
C12 C 0.50288(12) 0.27912(13) 0.36822(15) 0.0301(5) Uani 1 1 d . . . . .
H12 H 0.4670 0.3042 0.3390 0.036 Uiso 1 1 calc R . . . .
C18 C 0.56669(11) 0.74587(12) 0.40910(12) 0.0237(4) Uani 1 1 d . . . . .
C15 C 0.52996(11) 0.54317(12) 0.38803(13) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.34407(11) 0.00191(15) 0.27585(13) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.3877 0.0186 0.2544 0.036 Uiso 1 1 calc R . . . .
C11 C 0.55359(11) 0.32196(12) 0.41117(12) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.61710(12) 0.78978(12) 0.45124(14) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.6522 0.7657 0.4825 0.033 Uiso 1 1 calc R . . . .
O6A O 0.2500 0.2500 0.4235(5) 0.088(4) Uani 0.5 2 d DS TU P B 1
N5A N 0.2544(2) -0.0369(3) 0.4739(2) 0.0360(10) Uani 0.5 1 d . . . C 1
H5AA H 0.2851 -0.0214 0.5092 0.043 Uiso 0.5 1 calc R . . C 1
H5AB H 0.2126 -0.0528 0.4889 0.043 Uiso 0.5 1 calc R . . C 1
C27A C 0.2897(9) 0.3217(7) 0.3036(10) 0.074(4) Uani 0.25 1 d D U . D 1
H27A H 0.2720 0.3531 0.3472 0.110 Uiso 0.25 1 d R . . D 1
H27B H 0.2877 0.3509 0.2543 0.110 Uiso 0.25 1 d R . . D 1
H27C H 0.3387 0.3070 0.3143 0.110 Uiso 0.25 1 d R . . D 1
C3A C 0.27278(12) -0.03645(14) 0.39096(13) 0.0291(5) Uani 0.5 1 d . . . C 1
C4B C 0.21279(12) -0.04576(15) 0.33967(13) 0.0306(5) Uani 0.5 1 d . . . C 1
H4B H 0.1687 -0.0614 0.3608 0.037 Uiso 0.5 1 calc R . . C 1
C28A C 0.2271(12) 0.2063(16) 0.2235(11) 0.092(5) Uani 0.25 1 d D U . D 1
H28A H 0.1788 0.1874 0.2297 0.138 Uiso 0.25 1 d R . . D 1
H28B H 0.2593 0.1632 0.2166 0.138 Uiso 0.25 1 d R . . D 1
H28C H 0.2297 0.2393 0.1769 0.138 Uiso 0.25 1 d R . . D 1
O6B O 0.2491(6) 0.2153(6) 0.4386(4) 0.042(2) Uani 0.25 1 d D . . B 2
N5B N 0.15448(19) -0.0834(3) 0.3741(2) 0.0347(9) Uani 0.5 1 d . . . C 2
H5BA H 0.1197 -0.0994 0.3442 0.042 Uiso 0.5 1 calc R . . C 2
H5BB H 0.1531 -0.0907 0.4254 0.042 Uiso 0.5 1 calc R . . C 2
C27B C 0.2197(16) 0.3271(8) 0.2991(17) 0.146(8) Uani 0.25 1 d D U . D 2
H27D H 0.2625 0.3403 0.3287 0.219 Uiso 0.25 1 d R . . D 2
H27E H 0.2223 0.3492 0.2460 0.219 Uiso 0.25 1 d R . . D 2
H27F H 0.1783 0.3473 0.3268 0.219 Uiso 0.25 1 d R . . D 2
C4A C 0.21279(12) -0.04576(15) 0.33967(13) 0.0306(5) Uani 0.5 1 d . . . C 2
C3B C 0.27278(12) -0.03645(14) 0.39096(13) 0.0291(5) Uani 0.5 1 d . . . C 2
H3B H 0.2686 -0.0463 0.4459 0.035 Uiso 0.5 1 calc R . . C 2
C28B C 0.2572(12) 0.2088(15) 0.2181(10) 0.091(5) Uani 0.25 1 d D U . D 2
H28D H 0.2163 0.1758 0.2090 0.137 Uiso 0.25 1 d R . . D 2
H28E H 0.3003 0.1780 0.2187 0.137 Uiso 0.25 1 d R . . D 2
H28F H 0.2602 0.2466 0.1757 0.137 Uiso 0.25 1 d R . . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.3179(16) 4 ?
Zn1 O2 2.0352(14) 5_656 ?
Zn1 O3 2.0907(15) 4 ?
Zn1 O1 2.0003(14) . ?
Zn1 N2 2.1893(18) 1_545 ?
Zn1 N1 2.1512(17) . ?
S2 C16 1.725(2) . ?
S2 C17 1.755(2) . ?
S1 C14 1.751(2) . ?
S1 C15 1.724(2) . ?
O4 Zn1 2.3179(16) 4_455 ?
O4 C8 1.253(3) . ?
O2 Zn1 2.0351(14) 5_656 ?
O2 C1 1.248(2) . ?
O3 Zn1 2.0906(15) 4_455 ?
O3 C8 1.265(3) . ?
O5 C23 1.218(6) 2_655 ?
O5 C23 1.218(6) . ?
O1 C1 1.263(2) . ?
N4 C17 1.313(3) . ?
N4 C15 1.361(3) . ?
N2 Zn1 2.1893(18) 1_565 ?
N2 C20 1.338(3) . ?
N2 C21 1.346(3) . ?
N3 C16 1.363(3) . ?
N3 C14 1.316(3) . ?
N7 C26 1.437(6) . ?
N7 C26 1.437(6) 2 ?
N7 C27A 1.445(8) 2 ?
N7 C27A 1.445(8) . ?
N7 C28A 1.479(8) 2 ?
N7 C28A 1.479(8) . ?
N7 C27B 1.443(9) 2 ?
N7 C27B 1.443(9) . ?
N7 C28B 1.477(8) 2 ?
N7 C28B 1.477(8) . ?
N1 C9 1.338(3) . ?
N1 C13 1.335(3) . ?
N6 C25 1.401(7) . ?
N6 C25 1.401(7) 2_655 ?
N6 C23 1.325(7) . ?
N6 C23 1.325(7) 2_655 ?
N6 C24 1.494(6) 2_655 ?
N6 C24 1.494(6) . ?
C9 C10 1.384(3) . ?
C20 C19 1.384(3) . ?
C13 C12 1.381(3) . ?
C10 C11 1.387(3) . ?
C5 C6 1.395(3) . ?
C5 C8 1.495(3) . ?
C5 C4B 1.391(3) . ?
C6 C7 1.372(3) . ?
C8 Zn1 2.527(2) 4_455 ?
C21 C22 1.380(3) . ?
C22 C18 1.394(3) . ?
C1 C2 1.496(3) . ?
C16 C15 1.370(3) . ?
C17 C18 1.470(3) . ?
C14 C11 1.468(3) . ?
C24 C25 1.381(10) 2_655 ?
C24 C23 1.612(9) 2_655 ?
C2 C7 1.396(3) . ?
C2 C3A 1.395(3) . ?
C26 O6A 1.344(8) . ?
C26 C27A 1.224(16) 2 ?
C26 O6B 1.285(9) . ?
C12 C11 1.392(3) . ?
C18 C19 1.391(3) . ?
O6A C26 1.344(8) 2 ?
N5A C3A 1.416(4) . ?
C3A C4B 1.410(3) . ?
C28A C27A 1.45(3) 2 ?
O6B O6B 1.20(2) 2 ?
C27B C26 1.33(3) 2 ?
C28B C27B 1.54(3) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O4 146.63(6) 5_656 4 ?
O2 Zn1 O3 87.55(6) 5_656 4 ?
O2 Zn1 N2 92.37(6) 5_656 1_545 ?
O2 Zn1 N1 87.88(6) 5_656 . ?
O3 Zn1 O4 59.46(6) 4 4 ?
O3 Zn1 N2 87.87(6) 4 1_545 ?
O3 Zn1 N1 92.32(6) 4 . ?
O1 Zn1 O4 92.31(6) . 4 ?
O1 Zn1 O2 120.73(6) . 5_656 ?
O1 Zn1 O3 151.72(6) . 4 ?
O1 Zn1 N2 91.35(6) . 1_545 ?
O1 Zn1 N1 88.37(6) . . ?
N2 Zn1 O4 91.36(6) 1_545 4 ?
N1 Zn1 O4 88.53(6) . 4 ?
N1 Zn1 N2 179.70(7) . 1_545 ?
C16 S2 C17 87.60(10) . . ?
C15 S1 C14 87.96(10) . . ?
C8 O4 Zn1 84.52(13) . 4_455 ?
C1 O2 Zn1 147.22(13) . 5_656 ?
C8 O3 Zn1 94.51(13) . 4_455 ?
C23 O5 C23 53.9(6) 2_655 . ?
C1 O1 Zn1 130.38(13) . . ?
C17 N4 C15 107.96(18) . . ?
C20 N2 Zn1 119.97(14) . 1_565 ?
C20 N2 C21 117.14(18) . . ?
C21 N2 Zn1 122.81(14) . 1_565 ?
C14 N3 C16 107.64(18) . . ?
C26 N7 C26 77.7(6) 2 . ?
C26 N7 C27A 120.0(8) . . ?
C26 N7 C27A 50.3(7) 2 . ?
C26 N7 C27A 120.0(8) 2 2 ?
C26 N7 C27A 50.3(7) . 2 ?
C26 N7 C28A 165.9(10) 2 . ?
C26 N7 C28A 107.1(12) 2 2 ?
C26 N7 C28A 107.1(12) . . ?
C26 N7 C28A 165.9(10) . 2 ?
C26 N7 C27B 121.1(12) 2 2 ?
C26 N7 C27B 54.9(11) 2 . ?
C26 N7 C27B 121.1(12) . . ?
C26 N7 C27B 54.9(11) . 2 ?
C26 N7 C28B 112.7(11) 2 2 ?
C26 N7 C28B 166.5(11) . 2 ?
C26 N7 C28B 112.7(11) . . ?
C26 N7 C28B 166.5(11) 2 . ?
C27A N7 C27A 169.8(13) 2 . ?
C27A N7 C28A 130.9(14) . . ?
C27A N7 C28A 59.3(12) 2 . ?
C27A N7 C28A 130.9(14) 2 2 ?
C27A N7 C28A 59.3(12) . 2 ?
C28A N7 C28A 72(2) . 2 ?
C27B N7 C27B 176(2) . 2 ?
C27B N7 C28B 120.7(16) . . ?
C27B N7 C28B 120.7(16) 2 2 ?
C27B N7 C28B 63.6(14) . 2 ?
C27B N7 C28B 63.6(14) 2 . ?
C28B N7 C28B 59(2) . 2 ?
C9 N1 Zn1 121.14(14) . . ?
C13 N1 Zn1 121.07(14) . . ?
C13 N1 C9 117.72(18) . . ?
C25 N6 C25 59.1(7) 2_655 . ?
C25 N6 C24 115.7(5) . . ?
C25 N6 C24 115.7(5) 2_655 2_655 ?
C25 N6 C24 56.8(4) . 2_655 ?
C25 N6 C24 56.8(4) 2_655 . ?
C23 N6 C25 174.5(5) . 2_655 ?
C23 N6 C25 125.9(4) 2_655 2_655 ?
C23 N6 C25 125.9(4) . . ?
C23 N6 C25 174.5(5) 2_655 . ?
C23 N6 C23 49.2(5) . 2_655 ?
C23 N6 C24 118.0(4) . . ?
C23 N6 C24 69.5(4) 2_655 . ?
C23 N6 C24 69.5(4) . 2_655 ?
C23 N6 C24 118.0(4) 2_655 2_655 ?
C24 N6 C24 172.6(6) . 2_655 ?
N1 C9 C10 123.2(2) . . ?
N2 C20 C19 123.6(2) . . ?
N1 C13 C12 122.9(2) . . ?
C9 C10 C11 119.1(2) . . ?
C6 C5 C8 118.55(19) . . ?
C4B C5 C6 119.82(19) . . ?
C4B C5 C8 121.62(19) . . ?
C7 C6 C5 120.3(2) . . ?
O4 C8 Zn1 65.91(11) . 4_455 ?
O4 C8 O3 121.33(19) . . ?
O4 C8 C5 121.17(19) . . ?
O3 C8 Zn1 55.55(10) . 4_455 ?
O3 C8 C5 117.47(19) . . ?
C5 C8 Zn1 171.15(16) . 4_455 ?
O5 C23 N6 128.4(5) . . ?
N2 C21 C22 123.2(2) . . ?
C21 C22 C18 119.2(2) . . ?
O2 C1 O1 125.27(18) . . ?
O2 C1 C2 118.12(18) . . ?
O1 C1 C2 116.57(18) . . ?
N3 C16 S2 131.96(17) . . ?
N3 C16 C15 118.32(19) . . ?
C15 C16 S2 109.70(15) . . ?
N4 C17 S2 116.79(16) . . ?
N4 C17 C18 122.2(2) . . ?
C18 C17 S2 120.96(16) . . ?
N3 C14 S1 116.78(16) . . ?
N3 C14 C11 122.49(19) . . ?
C11 C14 S1 120.72(16) . . ?
N6 C24 C23 50.3(3) . 2_655 ?
C25 C24 N6 58.2(4) 2_655 . ?
C25 C24 C23 108.2(5) 2_655 2_655 ?
C7 C2 C1 118.42(18) . . ?
C3A C2 C1 121.79(19) . . ?
C3A C2 C7 119.74(19) . . ?
O6A C26 N7 99.0(5) . . ?
C27A C26 N7 65.2(5) 2 . ?
C27A C26 O6A 145.6(10) 2 . ?
O6B C26 N7 127.3(7) . . ?
C13 C12 C11 119.4(2) . . ?
C22 C18 C17 119.57(19) . . ?
C19 C18 C22 117.8(2) . . ?
C19 C18 C17 122.6(2) . . ?
N4 C15 S1 132.73(17) . . ?
N4 C15 C16 117.95(19) . . ?
C16 C15 S1 109.31(15) . . ?
C6 C7 C2 120.7(2) . . ?
C10 C11 C14 120.37(19) . . ?
C10 C11 C12 117.74(19) . . ?
C12 C11 C14 121.88(19) . . ?
C20 C19 C18 118.9(2) . . ?
C26 O6A C26 84.3(7) . 2 ?
C2 C3A N5A 125.9(2) . . ?
C2 C3A C4B 119.4(2) . . ?
C4B C3A N5A 113.3(2) . . ?
C5 C4B C3A 120.0(2) . . ?
C27A C28A N7 59.2(7) 2 . ?
O6B O6B C26 103.5(6) 2 . ?
C26 C27B N7 62.3(7) 2 . ?
N7 C28B C27B 57.1(8) . 2 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_20170629e2-hy
_database_code_depnum_ccdc_archive 'CCDC 1882224'
loop_
_audit_author_name
_audit_author_address
'Zhi-wei Zhai'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-02-17 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H13 Cd N5 O4 S2, 0.5[H2O], 1[C3H7NO]'
_chemical_formula_sum            'C25 H21 Cd N6 O5.5 S2'
_chemical_formula_weight         670.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Cd'
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.56520(10)
_cell_length_b                   14.40230(10)
_cell_length_c                   13.93520(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.8040(10)
_cell_angle_gamma                90
_cell_volume                     2674.26(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.9630
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.288
_exptl_absorpt_coefficient_mu    8.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.004
_diffrn_reflns_theta_min         4.174
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  13.00   0.50    0.50    --    0.00 -19.00 -90.00  202
  2  ω    -22.00  33.00   0.50    0.50    --    0.00  57.00 120.00  110
  3  ω    -32.00  -6.00   0.50    0.50    --    0.00 -38.00-120.00   52
  4  ω    -89.00 -51.00   0.50    0.50    --    0.00 -38.00-120.00   76
  5  ω      6.00 118.00   0.50    0.84    --   95.20 -61.00  90.00  224
  6  ω     31.00 120.00   0.50    0.84    --   95.20 -61.00-120.00  178
  7  ω     31.00  73.00   0.50    0.84    --   95.20 -77.00  90.00   84
  8  ω     76.00 116.00   0.50    0.84    --   95.20  15.00 -60.00   80
  9  ω     18.00  44.00   0.50    0.84    --   95.20 -77.00-150.00   52
 10  ω     44.00 122.00   0.50    0.84    --   95.20 -82.00-120.00  156
 11  ω     88.00 126.00   0.50    0.84    --   95.20 -77.00  90.00   76
 12  ω     49.00 110.00   0.50    0.84    --   95.20 -30.00 120.00  122
 13  ω     68.00 102.00   0.50    0.84    --   95.20 -30.00 -90.00   68
 14  ω      6.00  45.00   0.50    0.84    --   95.20 -30.00 120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0726647000
_diffrn_orient_matrix_UB_12      -0.0393359000
_diffrn_orient_matrix_UB_13      -0.0625438000
_diffrn_orient_matrix_UB_21      0.0885452000
_diffrn_orient_matrix_UB_22      0.0146139000
_diffrn_orient_matrix_UB_23      0.0856378000
_diffrn_orient_matrix_UB_31      -0.0159408000
_diffrn_orient_matrix_UB_32      -0.0983451000
_diffrn_orient_matrix_UB_33      0.0377250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4722
_reflns_number_total             5251
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (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         1.275
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0765P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Shared sites
{C3A, C3B}
{C4A, C4B}
3. Uiso/Uaniso restraints and constraints
Uanis(C4A) = Uanis(C4B)
Uanis(C3A) = Uanis(C3B)
4. Others
 Sof(N5B)=Sof(H5Ba)=Sof(H5Bb)=Sof(C4A)=Sof(C3B)=Sof(H3B)=1-FVAR(1)
 Sof(N5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(C3A)=Sof(C4B)=Sof(H4B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C19(H19), C10(H10), C21(H21), C12(H12), C7(H7), C18(H18),
 C22(H22), C6(H6), C4B(H4B), C3B(H3B)
5.b X=CH2 refined with riding coordinates:
 N5A(H5Aa,H5Ab), N5B(H5Ba,H5Bb)
;
_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 1.08362(2) 0.60418(2) 0.95549(2) 0.02330(10) Uani 1 1 d . . . . .
S1 S 0.72625(6) 0.52313(7) 0.46586(6) 0.0391(2) Uani 1 1 d . . . . .
S2 S 0.44695(6) 0.64049(6) 0.44245(6) 0.03438(19) Uani 1 1 d . . . . .
O1 O 0.99963(16) 0.68012(16) 1.05538(16) 0.0313(5) Uani 1 1 d . . . . .
O4 O 0.6370(2) 0.76056(18) 1.3773(2) 0.0472(7) Uani 1 1 d . . . . .
O3 O 0.7061(2) 0.89501(16) 1.3576(2) 0.0410(6) Uani 1 1 d . . . . .
O2 O 0.90461(18) 0.55436(17) 1.04905(16) 0.0365(6) Uani 1 1 d . . . . .
N1 N 0.9525(2) 0.5889(2) 0.8231(2) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.6285(2) 0.6196(2) 0.5769(2) 0.0348(6) Uani 1 1 d . . . . .
N2 N 0.2129(2) 0.59180(19) 0.0919(2) 0.0318(6) Uani 1 1 d . . . . .
N4 N 0.5426(2) 0.5414(2) 0.3324(2) 0.0347(6) Uani 1 1 d . . . . .
C15 C 0.6041(2) 0.5544(2) 0.4204(2) 0.0334(7) Uani 1 1 d . . . . .
C11 C 0.7978(3) 0.5823(3) 0.6596(3) 0.0348(7) Uani 1 1 d . . . . .
C9 C 0.9660(3) 0.5469(3) 0.7414(2) 0.0412(8) Uani 1 1 d . . . . .
H9 H 1.0280 0.5200 0.7397 0.049 Uiso 1 1 calc R . . . .
C17 C 0.4568(3) 0.5832(2) 0.3346(3) 0.0330(7) Uani 1 1 d . . . . .
C13 C 0.8629(3) 0.6266(3) 0.8246(3) 0.0362(7) Uani 1 1 d . . . . .
H13 H 0.8527 0.6553 0.8818 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2841(3) 0.6321(3) 0.2564(3) 0.0378(8) Uani 1 1 d . . . . .
H19 H 0.2766 0.6622 0.3136 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8915(3) 0.5417(3) 0.6590(3) 0.0465(10) Uani 1 1 d . . . . .
H10 H 0.9036 0.5114 0.6034 0.056 Uiso 1 1 calc R . . . .
C21 C 0.3776(3) 0.5395(3) 0.1651(3) 0.0455(9) Uani 1 1 d . . . . .
H21 H 0.4349 0.5065 0.1588 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7837(3) 0.6251(2) 0.7446(3) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.7225 0.6525 0.7485 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7938(3) 0.6309(2) 1.1809(3) 0.0350(7) Uani 1 1 d . . . . .
H7 H 0.7778 0.5709 1.1586 0.042 Uiso 1 1 calc R . . . .
C8 C 0.6978(3) 0.8090(2) 1.3413(2) 0.0339(7) Uani 1 1 d . . . . .
C16 C 0.5674(3) 0.6052(2) 0.4896(3) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.9299(2) 0.6336(2) 1.0808(2) 0.0276(6) Uani 1 1 d . . . . .
C18 C 0.2075(3) 0.6344(3) 0.1756(3) 0.0369(7) Uani 1 1 d . . . . .
H18 H 0.1494 0.6672 0.1799 0.044 Uiso 1 1 calc R . . . .
C2 C 0.8731(2) 0.6791(2) 1.1516(2) 0.0279(6) Uani 1 1 d . . . . .
C20 C 0.3721(3) 0.5848(2) 0.2518(3) 0.0316(7) Uani 1 1 d . . . . .
C5 C 0.7605(3) 0.7642(2) 1.2757(2) 0.0347(7) Uani 1 1 d . . . . .
C22 C 0.2964(3) 0.5439(3) 0.0880(3) 0.0460(10) Uani 1 1 d . . . . .
H22 H 0.3004 0.5120 0.0308 0.055 Uiso 1 1 calc R . . . .
C6 C 0.7398(3) 0.6737(3) 1.2432(3) 0.0391(8) Uani 1 1 d . . . . .
H6 H 0.6883 0.6412 1.2639 0.047 Uiso 1 1 calc R . . . .
C14 C 0.7151(3) 0.5795(3) 0.5748(3) 0.0350(7) Uani 1 1 d . . . . .
N5A N 0.9826(8) 0.8184(7) 1.1826(8) 0.053(3) Uani 0.319(6) 1 d . . P A 1
H5AA H 1.0290 0.7947 1.1558 0.064 Uiso 0.319(6) 1 calc R . P A 1
H5AB H 0.9897 0.8734 1.2069 0.064 Uiso 0.319(6) 1 calc R . P A 1
C3A C 0.8971(2) 0.7681(2) 1.1867(2) 0.0330(7) Uani 0.319(6) 1 d . . P A 1
C4B C 0.8411(3) 0.8122(2) 1.2480(3) 0.0376(8) Uani 0.319(6) 1 d . . P A 1
H4B H 0.8568 0.8722 1.2702 0.045 Uiso 0.319(6) 1 calc R . P A 1
N5B N 0.8711(5) 0.9010(3) 1.2806(5) 0.0579(18) Uani 0.681(6) 1 d . . P A 2
H5BA H 0.9221 0.9265 1.2629 0.069 Uiso 0.681(6) 1 calc R . P A 2
H5BB H 0.8385 0.9304 1.3185 0.069 Uiso 0.681(6) 1 calc R . P A 2
C4A C 0.8411(3) 0.8122(2) 1.2480(3) 0.0376(8) Uani 0.681(6) 1 d . . P A 2
C3B C 0.8971(2) 0.7681(2) 1.1867(2) 0.0330(7) Uani 0.681(6) 1 d . . P A 2
H3B H 0.9512 0.7990 1.1691 0.040 Uiso 0.681(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.242(2) . ?
Cd1 O4 2.409(2) 4_675 ?
Cd1 O3 2.339(2) 4_675 ?
Cd1 O2 2.291(2) 3_767 ?
Cd1 N1 2.321(3) . ?
Cd1 N2 2.339(3) 1_656 ?
S1 C15 1.720(3) . ?
S1 C14 1.753(4) . ?
S2 C17 1.741(4) . ?
S2 C16 1.720(4) . ?
O1 C1 1.263(4) . ?
O4 Cd1 2.409(2) 4_576 ?
O4 C8 1.255(4) . ?
O3 Cd1 2.339(2) 4_576 ?
O3 C8 1.260(4) . ?
O2 Cd1 2.291(2) 3_767 ?
O2 C1 1.249(4) . ?
N1 C9 1.332(4) . ?
N1 C13 1.335(4) . ?
N3 C16 1.353(4) . ?
N3 C14 1.314(5) . ?
N2 Cd1 2.339(3) 1_454 ?
N2 C18 1.332(4) . ?
N2 C22 1.336(4) . ?
N4 C15 1.361(4) . ?
N4 C17 1.316(5) . ?
C15 C16 1.375(5) . ?
C11 C10 1.402(5) . ?
C11 C12 1.380(5) . ?
C11 C14 1.469(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C17 C20 1.468(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(5) . ?
C19 C20 1.386(5) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.388(5) . ?
C21 C22 1.388(5) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.403(4) . ?
C7 C6 1.381(5) . ?
C8 Cd1 2.724(3) 4_576 ?
C8 C5 1.506(4) . ?
C1 C2 1.509(4) . ?
C18 H18 0.9300 . ?
C2 C3A 1.390(4) . ?
C5 C6 1.391(5) . ?
C5 C4B 1.407(5) . ?
C22 H22 0.9300 . ?
C6 H6 0.9300 . ?
N5A H5AA 0.8600 . ?
N5A H5AB 0.8600 . ?
N5A C3A 1.378(9) . ?
C3A C4B 1.397(4) . ?
C4B H4B 0.9300 . ?
N5B H5BA 0.8600 . ?
N5B H5BB 0.8600 . ?

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 O4 96.73(8) . 4_675 ?
O1 Cd1 O3 149.18(8) . 4_675 ?
O1 Cd1 O2 123.34(8) . 3_767 ?
O1 Cd1 N1 97.86(9) . . ?
O1 Cd1 N2 85.62(9) . 1_656 ?
O3 Cd1 O4 54.93(8) 4_675 4_675 ?
O3 Cd1 N2 88.15(11) 4_675 1_656 ?
O2 Cd1 O4 139.92(8) 3_767 4_675 ?
O2 Cd1 O3 85.87(8) 3_767 4_675 ?
O2 Cd1 N1 86.03(9) 3_767 . ?
O2 Cd1 N2 84.31(9) 3_767 1_656 ?
N1 Cd1 O4 88.13(10) . 4_675 ?
N1 Cd1 O3 93.40(11) . 4_675 ?
N1 Cd1 N2 170.08(11) . 1_656 ?
N2 Cd1 O4 100.73(10) 1_656 4_675 ?
C15 S1 C14 87.93(17) . . ?
C16 S2 C17 88.20(17) . . ?
C1 O1 Cd1 114.2(2) . . ?
C8 O4 Cd1 90.4(2) . 4_576 ?
C8 O3 Cd1 93.5(2) . 4_576 ?
C1 O2 Cd1 154.8(2) . 3_767 ?
C9 N1 Cd1 121.0(2) . . ?
C9 N1 C13 118.0(3) . . ?
C13 N1 Cd1 120.9(2) . . ?
C14 N3 C16 108.1(3) . . ?
C18 N2 Cd1 121.4(2) . 1_454 ?
C18 N2 C22 117.4(3) . . ?
C22 N2 Cd1 121.2(2) . 1_454 ?
C17 N4 C15 108.1(3) . . ?
N4 C15 S1 132.9(3) . . ?
N4 C15 C16 117.7(3) . . ?
C16 C15 S1 109.3(3) . . ?
C10 C11 C14 122.7(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C14 119.7(3) . . ?
N1 C9 H9 118.7 . . ?
N1 C9 C10 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
N4 C17 S2 116.7(3) . . ?
N4 C17 C20 123.6(3) . . ?
C20 C17 S2 119.7(3) . . ?
N1 C13 H13 118.4 . . ?
N1 C13 C12 123.2(3) . . ?
C12 C13 H13 118.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C2 119.3(3) . . ?
O4 C8 Cd1 62.18(17) . 4_576 ?
O4 C8 O3 121.2(3) . . ?
O4 C8 C5 119.5(3) . . ?
O3 C8 Cd1 59.00(17) . 4_576 ?
O3 C8 C5 119.3(3) . . ?
C5 C8 Cd1 177.8(2) . 4_576 ?
N3 C16 S2 132.5(3) . . ?
N3 C16 C15 118.1(3) . . ?
C15 C16 S2 109.4(3) . . ?
O1 C1 C2 117.0(3) . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 119.2(3) . . ?
N2 C18 C19 123.1(3) . . ?
N2 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C7 C2 C1 119.2(3) . . ?
C3A C2 C7 119.6(3) . . ?
C3A C2 C1 121.1(3) . . ?
C19 C20 C17 121.7(3) . . ?
C19 C20 C21 117.3(3) . . ?
C21 C20 C17 121.0(3) . . ?
C6 C5 C8 119.8(3) . . ?
C6 C5 C4B 119.4(3) . . ?
C4B C5 C8 120.8(3) . . ?
N2 C22 C21 123.2(3) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N3 C14 S1 116.5(3) . . ?
N3 C14 C11 121.4(3) . . ?
C11 C14 S1 122.1(3) . . ?
H5AA N5A H5AB 120.0 . . ?
C3A N5A H5AA 120.0 . . ?
C3A N5A H5AB 120.0 . . ?
C2 C3A C4B 121.1(3) . . ?
N5A C3A C2 127.8(5) . . ?
N5A C3A C4B 110.2(5) . . ?
C5 C4B H4B 120.5 . . ?
C3A C4B C5 118.9(3) . . ?
C3A C4B H4B 120.5 . . ?
H5BA N5B H5BB 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -4.4(4) . . . . ?
Cd1 O1 C1 C2 177.4(2) . . . . ?
Cd1 O4 C8 O3 0.2(4) 4_576 . . . ?
Cd1 O4 C8 C5 -178.5(3) 4_576 . . . ?
Cd1 O3 C8 O4 -0.2(4) 4_576 . . . ?
Cd1 O3 C8 C5 178.5(3) 4_576 . . . ?
Cd1 O2 C1 O1 83.3(5) 3_767 . . . ?
Cd1 O2 C1 C2 -98.6(5) 3_767 . . . ?
Cd1 N1 C9 C10 -175.8(3) . . . . ?
Cd1 N1 C13 C12 175.4(3) . . . . ?
Cd1 N2 C18 C19 -177.1(3) 1_454 . . . ?
Cd1 N2 C22 C21 175.9(3) 1_454 . . . ?
S1 C15 C16 S2 177.59(17) . . . . ?
S1 C15 C16 N3 -1.2(4) . . . . ?
S2 C17 C20 C19 1.0(5) . . . . ?
S2 C17 C20 C21 -179.7(3) . . . . ?
O1 C1 C2 C7 178.9(3) . . . . ?
O1 C1 C2 C3A 0.0(5) . . . . ?
O4 C8 C5 C6 10.0(5) . . . . ?
O4 C8 C5 C4B -168.9(3) . . . . ?
O3 C8 C5 C6 -168.6(4) . . . . ?
O3 C8 C5 C4B 12.4(5) . . . . ?
O2 C1 C2 C7 0.6(5) . . . . ?
O2 C1 C2 C3A -178.3(3) . . . . ?
N1 C9 C10 C11 0.4(6) . . . . ?
N1 C13 C12 C11 0.4(6) . . . . ?
N4 C15 C16 S2 -0.3(4) . . . . ?
N4 C15 C16 N3 -179.1(3) . . . . ?
N4 C17 C20 C19 -178.1(4) . . . . ?
N4 C17 C20 C21 1.3(6) . . . . ?
C15 S1 C14 N3 -1.1(3) . . . . ?
C15 S1 C14 C11 179.1(3) . . . . ?
C15 N4 C17 S2 0.3(4) . . . . ?
C15 N4 C17 C20 179.4(3) . . . . ?
C9 N1 C13 C12 -0.9(5) . . . . ?
C17 S2 C16 N3 179.0(4) . . . . ?
C17 S2 C16 C15 0.4(3) . . . . ?
C17 N4 C15 S1 -177.3(3) . . . . ?
C17 N4 C15 C16 0.0(4) . . . . ?
C13 N1 C9 C10 0.5(6) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C14 S1 1.1(5) . . . . ?
C10 C11 C14 N3 -178.7(4) . . . . ?
C12 C11 C10 C9 -0.9(6) . . . . ?
C12 C11 C14 S1 -178.0(3) . . . . ?
C12 C11 C14 N3 2.2(5) . . . . ?
C7 C2 C3A N5A 165.8(7) . . . . ?
C7 C2 C3A C4B -2.4(5) . . . . ?
C8 C5 C6 C7 178.3(4) . . . . ?
C8 C5 C4B C3A -179.7(3) . . . . ?
C16 S2 C17 N4 -0.4(3) . . . . ?
C16 S2 C17 C20 -179.5(3) . . . . ?
C16 N3 C14 S1 0.6(4) . . . . ?
C16 N3 C14 C11 -179.6(3) . . . . ?
C1 C2 C3A N5A -15.3(8) . . . . ?
C1 C2 C3A C4B 176.5(3) . . . . ?
C18 N2 C22 C21 -2.2(6) . . . . ?
C18 C19 C20 C17 177.8(3) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C2 C7 C6 C5 1.6(6) . . . . ?
C2 C3A C4B C5 1.2(5) . . . . ?
C20 C19 C18 N2 0.8(6) . . . . ?
C20 C21 C22 N2 1.5(7) . . . . ?
C22 N2 C18 C19 1.0(6) . . . . ?
C22 C21 C20 C17 -178.9(4) . . . . ?
C22 C21 C20 C19 0.4(6) . . . . ?
C6 C7 C2 C1 -177.9(3) . . . . ?
C6 C7 C2 C3A 1.0(5) . . . . ?
C6 C5 C4B C3A 1.3(6) . . . . ?
C14 S1 C15 N4 178.6(4) . . . . ?
C14 S1 C15 C16 1.2(3) . . . . ?
C14 N3 C16 S2 -178.1(3) . . . . ?
C14 N3 C16 C15 0.5(4) . . . . ?
C14 C11 C10 C9 -180.0(4) . . . . ?
C14 C11 C12 C13 179.6(3) . . . . ?
N5A C3A C4B C5 -168.9(6) . . . . ?
C4B C5 C6 C7 -2.8(6) . . . . ?

_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 0.000 -0.993 0.500 384.4 88.2 ?
2 0.500 0.014 0.000 384.4 88.2 ?

_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 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.590
