# 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_y964
_database_code_depnum_ccdc_archive 'CCDC 1958280'
loop_
_audit_author_name
_audit_author_address
yang
;Luoyang Normal University
China
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_audit_creation_method           
;
Olex2 1.3-dev
(compiled Nov 20 2019 14:42:27 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 N3 O19 S4 Zn3.5'
_chemical_formula_sum            'C33 H29 N3 O19 S4 Zn3.50'
_chemical_formula_weight         1128.63
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.4577(9)
_cell_length_b                   16.9810(11)
_cell_length_c                   19.2095(12)
_cell_angle_alpha                66.763(6)
_cell_angle_beta                 66.652(6)
_cell_angle_gamma                69.687(5)
_cell_volume                     4143.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5910
_cell_measurement_theta_min      3.6320
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.338
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  54.00   1.00    3.50    --  -13.80  77.00  60.00   72
  2  ω    -15.00  25.00   1.00    3.50    --  -13.80  77.00-150.00   40
  3  ω    -33.00  49.00   1.00    3.50    --  -13.80  77.00 -30.00   82
  4  ω    -10.00  82.00   1.00    3.50    --   14.82  77.00-180.00   92
  5  ω     -6.00  79.00   1.00    3.50    --   14.82  77.00 -60.00   85
  6  ω    -12.00  50.00   1.00    3.50    --   14.82  77.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_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                9956
_reflns_number_total             14542
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         14542
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.055
_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)+(0.1417P)²+3.9362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2729
_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. Restrained distances
 N1-C26
 1.53 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 S3-C14 \\sim S3-C14A
 with sigma of 0.02
 O9-C13 \\sim O9A-C13A
 with sigma of 0.02
 O10-C13 \\sim O10-C13A
 with sigma of 0.02
 O10-C14 \\sim O10-C14A
 with sigma of 0.04
 O11-C18 \\sim O11A-C18
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17
 with sigma of 0.04
 O9-C14 \\sim O9A-C14A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17
 with sigma of 0.02
 S3-C13 \\sim S3-C13A
 with sigma of 0.04
 S3-C15 \\sim S3-C15A
 with sigma of 0.04
 O9-O10 \\sim O9A-O10
 with sigma of 0.04
 N3-C31 \\sim N3A-C31A
 with sigma of 0.02
 N3-C33 \\sim N3A-C33A
 with sigma of 0.02
 N3-C32 \\sim N3A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 Zn3-C31 \\sim Zn3-C31A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 S3, O10, O12, C17, C18, O11A, C14A, C15A, C16A, O9A, C13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S3, O9, O10, O11, O12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C31, C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O19A, N3A, C31A, C32A, C33A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O11A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(O9A)=
 Sof(C13A)=1-FVAR(1)
 Sof(O9)=Sof(O11)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(1)
 Sof(N3A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(2)
 Sof(N3)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2)
5.a Riding coordinates:
 C30(H30A,H30B,H30C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C16(H16), C21(H21), C22(H22),
 C25(H25), C28(H28), C31(H31), C15A(H15A), C16A(H16A), C31A(H31A)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.500000 0.500000 0.0310(3) Uani 1 2 d S . P . .
Zn2 Zn 0.12529(6) 0.60368(5) 0.28932(4) 0.0341(2) Uani 1 1 d . . . . .
Zn3 Zn 0.72186(6) 0.12633(5) 0.46896(5) 0.0385(2) Uani 1 1 d D . . . .
Zn4 Zn 0.72373(6) 0.19996(5) 0.28044(5) 0.0367(2) Uani 1 1 d . . . . .
S1 S -0.06063(15) 0.87811(12) 0.32673(12) 0.0523(5) Uani 1 1 d . . . . .
S2 S 0.40081(14) 0.37794(14) 0.35423(12) 0.0539(6) Uani 1 1 d . . . . .
S3 S 0.23357(18) 0.72998(15) 0.00309(12) 0.0597(6) Uani 1 1 d D . . . .
S4 S 0.90233(14) 0.35416(12) 0.38582(11) 0.0432(5) Uani 1 1 d . . . . .
O1 O 0.0493(4) 0.6986(3) 0.3363(3) 0.0506(14) Uani 1 1 d . . . . .
O2 O -0.0557(4) 0.6308(3) 0.4464(3) 0.0467(13) Uani 1 1 d . . . . .
O3 O -0.2594(3) 1.0864(3) 0.3696(3) 0.0456(12) Uani 1 1 d . . . . .
O4 O -0.1284(5) 1.0712(4) 0.2671(4) 0.087(2) Uani 1 1 d . . . . .
O5 O 0.2279(4) 0.5094(4) 0.3254(3) 0.0619(16) Uani 1 1 d . . . . .
O6 O 0.1451(3) 0.5111(3) 0.4480(3) 0.0475(13) Uani 1 1 d . . . . .
O7 O 0.5966(4) 0.2168(4) 0.4560(3) 0.0599(16) Uani 1 1 d . . . . .
O8 O 0.5894(4) 0.2565(4) 0.3313(3) 0.0567(15) Uani 1 1 d . . . . .
O9 O 0.287(3) 0.683(3) 0.2020(15) 0.084(9) Uani 0.33(5) 1 d D . P A 1
O10 O 0.1765(5) 0.6576(4) 0.1755(3) 0.0664(16) Uani 1 1 d D . . . .
O11 O 0.241(2) 0.788(2) -0.170(2) 0.058(5) Uani 0.33(5) 1 d D . P A 1
O12 O 0.3403(8) 0.8655(6) -0.2138(4) 0.128(3) Uani 1 1 d . . . . .
O13 O 0.7942(5) 0.2762(4) 0.2779(4) 0.0751(19) Uani 1 1 d . . . . .
O14 O 0.8070(4) 0.2201(3) 0.3999(3) 0.0515(13) Uani 1 1 d . . . . .
O15 O 1.0013(4) 0.4542(3) 0.4145(3) 0.0518(13) Uani 1 1 d . . . . .
O16 O 1.0338(4) 0.5468(3) 0.2886(3) 0.0520(14) Uani 1 1 d . . . . .
O17 O 0.6342(4) 0.0364(3) 0.5431(3) 0.0601(16) Uani 1 1 d . . . . .
O18 O 0.8407(4) 0.0278(3) 0.4905(4) 0.0574(15) Uani 1 1 d . . . . .
N1 N 0.4865(7) 0.0176(7) 0.6246(5) 0.094(3) Uani 1 1 d D . . . .
N2 N 0.9201(6) -0.0810(6) 0.5718(5) 0.089(3) Uani 1 1 d . . . . .
N3 N 0.716(3) 0.2815(16) 0.591(2) 0.085(9) Uani 0.38(3) 1 d D . P B 1
C1 C -0.0269(5) 0.6960(4) 0.3934(5) 0.0375(16) Uani 1 1 d . . . . .
C2 C -0.0906(5) 0.7844(4) 0.4011(4) 0.0401(17) Uani 1 1 d . . . . .
C3 C -0.1743(5) 0.8027(5) 0.4564(5) 0.0466(19) Uani 1 1 d . . . . .
H3 H -0.202099 0.759964 0.499997 0.056 Uiso 1 1 calc R U . . .
C4 C -0.2161(5) 0.8942(4) 0.4415(5) 0.0462(19) Uani 1 1 d . . . . .
H4 H -0.273385 0.918878 0.474210 0.055 Uiso 1 1 calc R U . . .
C5 C -0.1611(5) 0.9406(4) 0.3729(4) 0.0419(17) Uani 1 1 d . . . . .
C6 C -0.1802(6) 1.0392(4) 0.3315(6) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.2158(5) 0.4820(4) 0.3990(5) 0.0370(16) Uani 1 1 d . . . . .
C8 C 0.2975(5) 0.4124(4) 0.4231(4) 0.0418(17) Uani 1 1 d . . . . .
C9 C 0.3060(6) 0.3731(5) 0.4963(5) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.257003 0.383295 0.541515 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3946(6) 0.3155(5) 0.4984(4) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.411467 0.284395 0.545047 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4554(5) 0.3090(5) 0.4247(4) 0.0440(18) Uani 1 1 d . . . . .
C12 C 0.5574(5) 0.2552(4) 0.4014(5) 0.0445(18) Uani 1 1 d . . . . .
C13 C 0.248(5) 0.688(6) 0.1560(13) 0.133(18) Uani 0.33(5) 1 d D . P A 1
C14 C 0.293(3) 0.724(3) 0.0689(11) 0.067(10) Uani 0.33(5) 1 d D . P A 1
C15 C 0.362(4) 0.765(5) 0.0235(16) 0.118(19) Uani 0.33(5) 1 d D . P A 1
H15 H 0.409098 0.761452 0.044120 0.142 Uiso 0.33(5) 1 calc R U P A 1
C16 C 0.368(5) 0.813(5) -0.0558(19) 0.13(2) Uani 0.33(5) 1 d D . P A 1
H16 H 0.412115 0.847905 -0.089889 0.153 Uiso 0.33(5) 1 calc R U P A 1
C17 C 0.2966(9) 0.7986(8) -0.0757(6) 0.091(3) Uani 1 1 d D . . . .
C18 C 0.3027(10) 0.8120(9) -0.1615(6) 0.098(4) Uani 1 1 d D . . . .
C19 C 0.8255(5) 0.2714(5) 0.3309(6) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.8720(6) 0.3429(5) 0.3142(5) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.9014(11) 0.3983(8) 0.2449(6) 0.122(6) Uani 1 1 d . . . . .
H21 H 0.895039 0.399136 0.198424 0.146 Uiso 1 1 calc R U . . .
C22 C 0.9443(10) 0.4571(8) 0.2491(7) 0.117(5) Uani 1 1 d . . . . .
H22 H 0.963880 0.504339 0.206075 0.141 Uiso 1 1 calc R U . . .
C23 C 0.9540(6) 0.4387(5) 0.3201(4) 0.0487(19) Uani 1 1 d . . . . .
C24 C 0.9979(5) 0.4839(5) 0.3435(5) 0.0456(19) Uani 1 1 d . . . . .
C25 C 0.5569(7) 0.0592(6) 0.5870(6) 0.068(3) Uani 1 1 d . . . . .
H25 H 0.545445 0.112656 0.595470 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4938(11) -0.0625(9) 0.6074(8) 0.136(6) Uani 1 1 d D . . . .
H26A H 0.547028 -0.068105 0.560610 0.205 Uiso 1 1 calc R U . . .
H26B H 0.434913 -0.058166 0.598945 0.205 Uiso 1 1 calc R U . . .
H26C H 0.504123 -0.113157 0.651580 0.205 Uiso 1 1 calc R U . . .
C27 C 0.3928(9) 0.0577(12) 0.6778(9) 0.168(8) Uani 1 1 d . . . . .
H27A H 0.400048 0.108981 0.682779 0.253 Uiso 1 1 calc R U . . .
H27B H 0.377535 0.015501 0.729383 0.253 Uiso 1 1 calc R U . . .
H27C H 0.341599 0.073919 0.655098 0.253 Uiso 1 1 calc R U . . .
C28 C 0.8540(7) -0.0104(6) 0.5559(6) 0.082(3) Uani 1 1 d . . . . .
H28 H 0.813490 0.013157 0.597246 0.099 Uiso 1 1 calc R U . . .
C29 C 0.9894(7) -0.1205(6) 0.5108(7) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.979702 -0.177672 0.522145 0.121 Uiso 1 1 calc R U . . .
H29B H 1.053795 -0.125938 0.509754 0.121 Uiso 1 1 calc R U . . .
H29C H 0.980571 -0.083979 0.460112 0.121 Uiso 1 1 calc R U . . .
C30 C 0.9306(12) -0.1222(11) 0.6489(8) 0.186(9) Uani 1 1 d . . . . .
H30A H 0.983396 -0.106796 0.651305 0.279 Uiso 1 1 d R U . . .
H30B H 0.872056 -0.102846 0.687055 0.279 Uiso 1 1 d R U . . .
H30C H 0.943496 -0.184846 0.660805 0.279 Uiso 1 1 d R U . . .
C31 C 0.687(3) 0.235(2) 0.568(2) 0.084(10) Uani 0.38(3) 1 d D . P B 1
H31 H 0.635915 0.268978 0.547164 0.100 Uiso 0.38(3) 1 calc R U P B 1
C32 C 0.679(3) 0.3718(16) 0.589(2) 0.087(9) Uani 0.38(3) 1 d D . P B 1
H32A H 0.731807 0.399912 0.568964 0.130 Uiso 0.38(3) 1 calc R U P B 1
H32B H 0.641824 0.375563 0.641574 0.130 Uiso 0.38(3) 1 calc R U P B 1
H32C H 0.638355 0.400627 0.554802 0.130 Uiso 0.38(3) 1 calc R U P B 1
C33 C 0.793(2) 0.243(3) 0.628(2) 0.101(10) Uani 0.38(3) 1 d D . P B 1
H33A H 0.766423 0.221086 0.684162 0.151 Uiso 0.38(3) 1 calc R U P B 1
H33B H 0.826799 0.287290 0.615481 0.151 Uiso 0.38(3) 1 calc R U P B 1
H33C H 0.837612 0.195776 0.607355 0.151 Uiso 0.38(3) 1 calc R U P B 1
O11A O 0.2627(12) 0.7619(12) -0.1667(10) 0.057(3) Uani 0.67(5) 1 d D . P A 2
C14A C 0.2620(16) 0.7582(16) 0.0701(7) 0.066(5) Uani 0.67(5) 1 d D . P A 2
C15A C 0.317(2) 0.813(2) 0.0293(9) 0.106(9) Uani 0.67(5) 1 d D . P A 2
H15A H 0.343589 0.831739 0.054649 0.127 Uiso 0.67(5) 1 calc R U P A 2
C16A C 0.338(3) 0.845(3) -0.0535(11) 0.157(17) Uani 0.67(5) 1 d D . P A 2
H16A H 0.371520 0.888302 -0.087765 0.188 Uiso 0.67(5) 1 calc R U P A 2
O9A O 0.2522(15) 0.7256(17) 0.2004(7) 0.081(5) Uani 0.67(5) 1 d D . P A 2
C13A C 0.2307(14) 0.7071(14) 0.1560(7) 0.067(4) Uani 0.67(5) 1 d D . P A 2
O19A O 0.7076(4) 0.1622(4) 0.5664(3) 0.0582(14) Uani 1 1 d . . . . .
N3A N 0.7371(14) 0.2512(13) 0.6089(13) 0.074(4) Uani 0.62(3) 1 d D . P B 2
C31A C 0.7025(15) 0.2374(15) 0.5632(16) 0.060(4) Uani 0.62(3) 1 d D . P B 2
H31A H 0.673863 0.285149 0.528097 0.072 Uiso 0.62(3) 1 calc R U P B 2
C32A C 0.750(3) 0.3337(18) 0.6027(17) 0.142(11) Uani 0.62(3) 1 d D . P B 2
H32D H 0.770194 0.366943 0.547735 0.213 Uiso 0.62(3) 1 calc R U P B 2
H32E H 0.798880 0.322981 0.626570 0.213 Uiso 0.62(3) 1 calc R U P B 2
H32F H 0.690332 0.366212 0.629696 0.213 Uiso 0.62(3) 1 calc R U P B 2
C33A C 0.7842(19) 0.1772(19) 0.6642(15) 0.120(8) Uani 0.62(3) 1 d D . P B 2
H33D H 0.736264 0.148462 0.707631 0.180 Uiso 0.62(3) 1 calc R U P B 2
H33E H 0.816424 0.198743 0.684300 0.180 Uiso 0.62(3) 1 calc R U P B 2
H33F H 0.830561 0.135980 0.636930 0.180 Uiso 0.62(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.075(5) 2_566 ?
Zn1 O2 2.075(5) . ?
Zn1 O6 2.106(5) . ?
Zn1 O6 2.106(5) 2_566 ?
Zn1 O15 2.067(5) 2_666 ?
Zn1 O15 2.067(5) 1_455 ?
Zn2 O1 1.945(5) . ?
Zn2 O5 1.947(5) . ?
Zn2 O10 1.948(5) . ?
Zn2 O16 1.977(5) 1_455 ?
Zn3 O3 2.153(5) 1_645 ?
Zn3 O7 2.046(5) . ?
Zn3 O14 2.104(5) . ?
Zn3 O17 2.095(5) . ?
Zn3 O18 2.066(5) . ?
Zn3 O19A 2.098(5) . ?
Zn4 O3 2.030(5) 1_645 ?
Zn4 O8 1.985(5) . ?
Zn4 O11 1.91(4) 2_665 ?
Zn4 O13 1.936(6) . ?
Zn4 C18 2.568(12) 2_665 ?
Zn4 O11A 1.963(16) 2_665 ?
S1 C2 1.726(7) . ?
S1 C5 1.683(7) . ?
S2 C8 1.712(7) . ?
S2 C11 1.699(7) . ?
S3 C14 1.789(17) . ?
S3 C17 1.682(10) . ?
S3 C14A 1.778(13) . ?
S4 C20 1.713(8) . ?
S4 C23 1.692(7) . ?
O1 C1 1.252(8) . ?
O2 C1 1.246(8) . ?
O3 C6 1.322(9) . ?
O4 C6 1.204(10) . ?
O5 C7 1.259(9) . ?
O6 C7 1.225(8) . ?
O7 C12 1.259(9) . ?
O8 C12 1.230(9) . ?
O9 C13 1.212(19) . ?
O10 C13 1.245(18) . ?
O10 C13A 1.241(13) . ?
O11 C18 1.251(19) . ?
O12 C18 1.166(12) . ?
O13 C19 1.256(10) . ?
O14 C19 1.250(9) . ?
O15 C24 1.270(9) . ?
O16 C24 1.273(9) . ?
O17 C25 1.193(10) . ?
O18 C28 1.230(11) . ?
N1 C25 1.309(12) . ?
N1 C26 1.479(12) . ?
N1 C27 1.516(15) . ?
N2 C28 1.297(11) . ?
N2 C29 1.448(12) . ?
N2 C30 1.416(14) . ?
N3 C31 1.30(2) . ?
N3 C32 1.43(2) . ?
N3 C33 1.46(3) . ?
C1 C2 1.510(9) . ?
C2 C3 1.338(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(10) . ?
C5 C6 1.521(9) . ?
C7 C8 1.483(9) . ?
C8 C9 1.335(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(10) . ?
C11 C12 1.511(9) . ?
C13 C14 1.491(19) . ?
C14 C15 1.30(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.42(2) . ?
C17 C18 1.540(14) . ?
C17 C16A 1.42(2) . ?
C18 O11A 1.263(15) . ?
C19 C20 1.485(10) . ?
C20 C21 1.301(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.332(14) . ?
C23 C24 1.459(10) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 O19A 1.18(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C14A C15A 1.290(16) . ?
C14A C13A 1.496(15) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.403(19) . ?
C16A H16A 0.9300 . ?
O9A C13A 1.203(14) . ?
O19A C31A 1.23(2) . ?
N3A C31A 1.315(17) . ?
N3A C32A 1.44(2) . ?
N3A C33A 1.47(2) . ?
C31A H31A 0.9300 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 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
O2 Zn1 O2 180.0 2_566 . ?
O2 Zn1 O6 85.57(19) . 2_566 ?
O2 Zn1 O6 85.57(19) 2_566 . ?
O2 Zn1 O6 94.43(19) . . ?
O2 Zn1 O6 94.43(19) 2_566 2_566 ?
O6 Zn1 O6 180.0 2_566 . ?
O15 Zn1 O2 95.0(2) 2_666 2_566 ?
O15 Zn1 O2 95.0(2) 1_455 . ?
O15 Zn1 O2 85.0(2) 1_455 2_566 ?
O15 Zn1 O2 85.0(2) 2_666 . ?
O15 Zn1 O6 94.6(2) 2_666 2_566 ?
O15 Zn1 O6 94.6(2) 1_455 . ?
O15 Zn1 O6 85.4(2) 1_455 2_566 ?
O15 Zn1 O6 85.4(2) 2_666 . ?
O15 Zn1 O15 180.0(2) 2_666 1_455 ?
O1 Zn2 O5 124.8(2) . . ?
O1 Zn2 O10 107.2(2) . . ?
O1 Zn2 O16 107.5(2) . 1_455 ?
O5 Zn2 O10 108.2(3) . . ?
O5 Zn2 O16 106.6(2) . 1_455 ?
O10 Zn2 O16 99.5(2) . 1_455 ?
O7 Zn3 O3 92.2(2) . 1_645 ?
O7 Zn3 O14 92.8(2) . . ?
O7 Zn3 O17 86.2(2) . . ?
O7 Zn3 O18 174.8(2) . . ?
O7 Zn3 O19A 89.6(2) . . ?
O14 Zn3 O3 93.9(2) . 1_645 ?
O17 Zn3 O3 89.4(2) . 1_645 ?
O17 Zn3 O14 176.6(2) . . ?
O17 Zn3 O19A 90.7(2) . . ?
O18 Zn3 O3 88.9(2) . 1_645 ?
O18 Zn3 O14 92.1(2) . . ?
O18 Zn3 O17 88.8(2) . . ?
O18 Zn3 O19A 89.3(2) . . ?
O19A Zn3 O3 178.2(2) . 1_645 ?
O19A Zn3 O14 86.0(2) . . ?
O3 Zn4 C18 116.0(3) 1_645 2_665 ?
O8 Zn4 O3 99.2(2) . 1_645 ?
O8 Zn4 C18 98.9(3) . 2_665 ?
O11 Zn4 O3 126.9(9) 2_665 1_645 ?
O11 Zn4 O8 117.5(9) 2_665 . ?
O11 Zn4 O13 101.2(6) 2_665 . ?
O11 Zn4 C18 27.8(6) 2_665 2_665 ?
O11 Zn4 O11A 13.4(9) 2_665 2_665 ?
O13 Zn4 O3 108.8(2) . 1_645 ?
O13 Zn4 O8 100.4(3) . . ?
O13 Zn4 C18 127.0(3) . 2_665 ?
O13 Zn4 O11A 98.5(4) . 2_665 ?
O11A Zn4 O8 105.6(6) 2_665 . ?
C5 S1 C2 90.3(3) . . ?
C11 S2 C8 92.6(4) . . ?
C17 S3 C14 94.2(8) . . ?
C17 S3 C14A 91.6(6) . . ?
C23 S4 C20 91.7(4) . . ?
C1 O1 Zn2 125.5(4) . . ?
C1 O2 Zn1 139.3(5) . . ?
Zn4 O3 Zn3 105.2(2) 1_465 1_465 ?
C6 O3 Zn3 127.1(5) . 1_465 ?
C6 O3 Zn4 100.4(5) . 1_465 ?
C7 O5 Zn2 116.5(5) . . ?
C7 O6 Zn1 135.5(5) . . ?
C12 O7 Zn3 135.6(5) . . ?
C12 O8 Zn4 124.3(5) . . ?
C13 O10 Zn2 114.5(10) . . ?
C13A O10 Zn2 115.6(7) . . ?
C18 O11 Zn4 107(2) . 2_665 ?
C19 O13 Zn4 128.4(5) . . ?
C19 O14 Zn3 137.8(5) . . ?
C24 O15 Zn1 138.9(5) . 1_655 ?
C24 O16 Zn2 127.4(5) . 1_655 ?
C25 O17 Zn3 120.3(6) . . ?
C28 O18 Zn3 125.1(6) . . ?
C25 N1 C26 119.9(10) . . ?
C25 N1 C27 119.8(11) . . ?
C26 N1 C27 119.9(11) . . ?
C28 N2 C29 121.6(9) . . ?
C28 N2 C30 122.1(10) . . ?
C30 N2 C29 116.2(8) . . ?
C31 N3 C32 129(3) . . ?
C31 N3 C33 122(2) . . ?
C32 N3 C33 109(2) . . ?
O1 C1 C2 115.3(6) . . ?
O2 C1 O1 129.1(6) . . ?
O2 C1 C2 115.6(6) . . ?
C1 C2 S1 118.7(5) . . ?
C3 C2 S1 112.1(5) . . ?
C3 C2 C1 129.1(7) . . ?
C2 C3 H3 123.6 . . ?
C2 C3 C4 112.9(7) . . ?
C4 C3 H3 123.6 . . ?
C3 C4 H4 124.6 . . ?
C5 C4 C3 110.7(6) . . ?
C5 C4 H4 124.6 . . ?
C4 C5 S1 114.0(5) . . ?
C4 C5 C6 129.0(7) . . ?
C6 C5 S1 116.9(6) . . ?
O3 C6 C5 115.2(7) . . ?
O4 C6 O3 122.8(7) . . ?
O4 C6 C5 122.0(7) . . ?
O5 C7 C8 114.4(6) . . ?
O6 C7 O5 124.4(6) . . ?
O6 C7 C8 121.2(7) . . ?
C7 C8 S2 121.4(6) . . ?
C9 C8 S2 110.8(5) . . ?
C9 C8 C7 127.7(7) . . ?
C8 C9 H9 123.2 . . ?
C8 C9 C10 113.6(7) . . ?
C10 C9 H9 123.2 . . ?
C9 C10 H10 123.3 . . ?
C11 C10 C9 113.4(7) . . ?
C11 C10 H10 123.3 . . ?
C10 C11 S2 109.6(5) . . ?
C10 C11 C12 130.0(7) . . ?
C12 C11 S2 120.4(6) . . ?
O7 C12 C11 115.4(7) . . ?
O8 C12 O7 130.1(7) . . ?
O8 C12 C11 114.5(7) . . ?
O9 C13 O10 124(2) . . ?
O9 C13 C14 120(2) . . ?
O10 C13 C14 115.6(16) . . ?
C13 C14 S3 118.2(15) . . ?
C15 C14 S3 104.9(14) . . ?
C15 C14 C13 136.4(19) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 125.6 . . ?
C15 C16 C17 108.7(19) . . ?
C17 C16 H16 125.6 . . ?
C16 C17 S3 110.1(12) . . ?
C16 C17 C18 123.4(19) . . ?
C18 C17 S3 122.2(9) . . ?
C16A C17 S3 112.6(9) . . ?
C16A C17 C18 125.1(11) . . ?
O11 C18 Zn4 45.4(18) . 2_665 ?
O11 C18 C17 117(2) . . ?
O12 C18 Zn4 78.3(7) . 2_665 ?
O12 C18 O11 119(2) . . ?
O12 C18 C17 119.9(12) . . ?
O12 C18 O11A 126.4(13) . . ?
C17 C18 Zn4 161.5(9) . 2_665 ?
O11A C18 C17 113.6(12) . . ?
O13 C19 C20 116.5(7) . . ?
O14 C19 O13 124.6(7) . . ?
O14 C19 C20 117.9(8) . . ?
C19 C20 S4 121.8(6) . . ?
C21 C20 S4 112.3(7) . . ?
C21 C20 C19 125.7(8) . . ?
C20 C21 H21 124.2 . . ?
C20 C21 C22 111.6(10) . . ?
C22 C21 H21 124.2 . . ?
C21 C22 H22 123.0 . . ?
C23 C22 C21 114.0(9) . . ?
C23 C22 H22 123.0 . . ?
C22 C23 S4 110.2(6) . . ?
C22 C23 C24 127.9(8) . . ?
C24 C23 S4 121.8(6) . . ?
O15 C24 O16 126.6(7) . . ?
O15 C24 C23 117.6(7) . . ?
O16 C24 C23 115.7(7) . . ?
O17 C25 N1 127.5(10) . . ?
O17 C25 H25 116.2 . . ?
N1 C25 H25 116.2 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O18 C28 N2 125.1(10) . . ?
O18 C28 H28 117.5 . . ?
N2 C28 H28 117.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.6 . . ?
N2 C30 H30B 109.4 . . ?
N2 C30 H30C 109.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31 111.3 . . ?
O19A C31 N3 137(3) . . ?
O19A C31 H31 111.3 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 O11A Zn4 103.3(10) . 2_665 ?
C15A C14A S3 108.5(10) . . ?
C15A C14A C13A 134.2(13) . . ?
C13A C14A S3 116.7(10) . . ?
C14A C15A H15A 120.3 . . ?
C14A C15A C16A 119.3(15) . . ?
C16A C15A H15A 120.3 . . ?
C17 C16A H16A 126.2 . . ?
C15A C16A C17 107.7(14) . . ?
C15A C16A H16A 126.2 . . ?
O10 C13A C14A 117.3(11) . . ?
O9A C13A O10 126.2(12) . . ?
O9A C13A C14A 116.0(14) . . ?
C31 O19A Zn3 124.7(15) . . ?
C31A O19A Zn3 124.0(13) . . ?
C31A N3A C32A 127(2) . . ?
C31A N3A C33A 121.0(17) . . ?
C32A N3A C33A 111.6(17) . . ?
O19A C31A N3A 121(2) . . ?
O19A C31A H31A 119.6 . . ?
N3A C31A H31A 119.6 . . ?
N3A C32A H32D 109.5 . . ?
N3A C32A H32E 109.5 . . ?
N3A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3A C33A H33D 109.5 . . ?
N3A C33A H33E 109.5 . . ?
N3A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

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
Zn1 O2 C1 O1 22.3(13) . . . . ?
Zn1 O2 C1 C2 -154.9(5) . . . . ?
Zn1 O6 C7 O5 75.1(10) . . . . ?
Zn1 O6 C7 C8 -107.7(7) . . . . ?
Zn1 O15 C24 O16 34.1(12) 1_655 . . . ?
Zn1 O15 C24 C23 -150.1(6) 1_655 . . . ?
Zn2 O1 C1 O2 23.3(11) . . . . ?
Zn2 O1 C1 C2 -159.5(5) . . . . ?
Zn2 O5 C7 O6 -0.5(10) . . . . ?
Zn2 O5 C7 C8 -177.9(5) . . . . ?
Zn2 O10 C13 O9 2(10) . . . . ?
Zn2 O10 C13 C14 176(4) . . . . ?
Zn2 O10 C13A C14A -172.9(15) . . . . ?
Zn2 O10 C13A O9A -2(3) . . . . ?
Zn2 O16 C24 O15 12.0(11) 1_655 . . . ?
Zn2 O16 C24 C23 -163.9(5) 1_655 . . . ?
Zn3 O3 C6 O4 -103.8(10) 1_465 . . . ?
Zn3 O3 C6 C5 78.7(8) 1_465 . . . ?
Zn3 O7 C12 O8 -8.7(14) . . . . ?
Zn3 O7 C12 C11 172.0(5) . . . . ?
Zn3 O14 C19 O13 -3.3(14) . . . . ?
Zn3 O14 C19 C20 164.6(5) . . . . ?
Zn3 O17 C25 N1 165.1(9) . . . . ?
Zn3 O18 C28 N2 168.6(8) . . . . ?
Zn3 O19A C31A N3A -148.4(17) . . . . ?
Zn4 O3 C6 O4 14.4(10) 1_465 . . . ?
Zn4 O3 C6 C5 -163.0(6) 1_465 . . . ?
Zn4 O8 C12 O7 -3.9(12) . . . . ?
Zn4 O8 C12 C11 175.3(5) . . . . ?
Zn4 O11 C18 O12 30(3) 2_665 . . . ?
Zn4 O11 C18 C17 -173.4(12) 2_665 . . . ?
Zn4 O13 C19 O14 -8.2(14) . . . . ?
Zn4 O13 C19 C20 -176.3(6) . . . . ?
S1 C2 C3 C4 -1.6(9) . . . . ?
S1 C5 C6 O3 -179.6(6) . . . . ?
S1 C5 C6 O4 2.9(12) . . . . ?
S2 C8 C9 C10 0.3(10) . . . . ?
S2 C11 C12 O7 169.6(6) . . . . ?
S2 C11 C12 O8 -9.8(10) . . . . ?
S3 C14 C15 C16 10(7) . . . . ?
S3 C17 C18 Zn4 2(4) . . . 2_665 ?
S3 C17 C18 O11 17(2) . . . . ?
S3 C17 C18 O12 173.6(12) . . . . ?
S3 C17 C18 O11A -5.2(19) . . . . ?
S3 C17 C16A C15A 4(4) . . . . ?
S3 C14A C15A C16A 5(3) . . . . ?
S3 C14A C13A O10 -9(3) . . . . ?
S3 C14A C13A O9A 178.5(16) . . . . ?
S4 C20 C21 C22 -4.3(16) . . . . ?
S4 C23 C24 O15 4.1(10) . . . . ?
S4 C23 C24 O16 -179.6(6) . . . . ?
O1 C1 C2 S1 6.8(9) . . . . ?
O1 C1 C2 C3 -178.2(8) . . . . ?
O2 C1 C2 S1 -175.6(5) . . . . ?
O2 C1 C2 C3 -0.6(12) . . . . ?
O5 C7 C8 S2 3.0(9) . . . . ?
O5 C7 C8 C9 178.1(8) . . . . ?
O6 C7 C8 S2 -174.5(5) . . . . ?
O6 C7 C8 C9 0.6(12) . . . . ?
O9 C13 C14 S3 180(5) . . . . ?
O9 C13 C14 C15 -10(12) . . . . ?
O10 C13 C14 S3 6(8) . . . . ?
O10 C13 C14 C15 176(5) . . . . ?
O12 C18 O11A Zn4 -2(2) . . . 2_665 ?
O13 C19 C20 S4 170.4(7) . . . . ?
O13 C19 C20 C21 -15.6(15) . . . . ?
O14 C19 C20 S4 1.5(11) . . . . ?
O14 C19 C20 C21 175.5(11) . . . . ?
N3 C31 O19A Zn3 -135(5) . . . . ?
C1 C2 C3 C4 -176.8(7) . . . . ?
C2 S1 C5 C4 -0.2(7) . . . . ?
C2 S1 C5 C6 -177.6(7) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 S1 -0.7(9) . . . . ?
C3 C4 C5 C6 176.4(8) . . . . ?
C4 C5 C6 O3 3.4(13) . . . . ?
C4 C5 C6 O4 -174.1(9) . . . . ?
C5 S1 C2 C1 176.8(6) . . . . ?
C5 S1 C2 C3 1.0(6) . . . . ?
C7 C8 C9 C10 -175.1(7) . . . . ?
C8 S2 C11 C10 -1.4(7) . . . . ?
C8 S2 C11 C12 -179.0(6) . . . . ?
C8 C9 C10 C11 -1.4(12) . . . . ?
C9 C10 C11 S2 1.8(10) . . . . ?
C9 C10 C11 C12 179.2(8) . . . . ?
C10 C11 C12 O7 -7.6(12) . . . . ?
C10 C11 C12 O8 173.0(8) . . . . ?
C11 S2 C8 C7 176.4(6) . . . . ?
C11 S2 C8 C9 0.6(7) . . . . ?
C13 C14 C15 C16 -161(7) . . . . ?
C14 S3 C17 C16 5(4) . . . . ?
C14 S3 C17 C18 162(2) . . . . ?
C14 C15 C16 C17 -7(9) . . . . ?
C15 C16 C17 S3 0(7) . . . . ?
C15 C16 C17 C18 -158(4) . . . . ?
C16 C17 C18 Zn4 157(5) . . . 2_665 ?
C16 C17 C18 O11 172(5) . . . . ?
C16 C17 C18 O12 -32(5) . . . . ?
C17 S3 C14 C13 165(4) . . . . ?
C17 S3 C14 C15 -8(3) . . . . ?
C17 S3 C14A C15A -1.8(17) . . . . ?
C17 S3 C14A C13A -174.0(18) . . . . ?
C17 C18 O11A Zn4 176.7(10) . . . 2_665 ?
C18 C17 C16A C15A -179(2) . . . . ?
C19 C20 C21 C22 -178.8(10) . . . . ?
C20 S4 C23 C22 2.0(10) . . . . ?
C20 S4 C23 C24 179.6(7) . . . . ?
C20 C21 C22 C23 6.1(19) . . . . ?
C21 C22 C23 S4 -4.8(16) . . . . ?
C21 C22 C23 C24 177.7(11) . . . . ?
C22 C23 C24 O15 -178.7(11) . . . . ?
C22 C23 C24 O16 -2.4(15) . . . . ?
C23 S4 C20 C19 176.2(7) . . . . ?
C23 S4 C20 C21 1.5(10) . . . . ?
C26 N1 C25 O17 -7.2(18) . . . . ?
C27 N1 C25 O17 -179.7(11) . . . . ?
C29 N2 C28 O18 2.7(18) . . . . ?
C30 N2 C28 O18 -179.3(14) . . . . ?
C32 N3 C31 O19A -179(4) . . . . ?
C33 N3 C31 O19A -1(8) . . . . ?
C14A S3 C17 C18 -178.2(14) . . . . ?
C14A S3 C17 C16A -1(2) . . . . ?
C14A C15A C16A C17 -6(5) . . . . ?
C15A C14A C13A O10 -179(2) . . . . ?
C15A C14A C13A O9A 9(4) . . . . ?
C16A C17 C18 Zn4 -174(4) . . . 2_665 ?
C16A C17 C18 O12 -3(3) . . . . ?
C16A C17 C18 O11A 178(3) . . . . ?
C13A C14A C15A C16A 175(3) . . . . ?
C32A N3A C31A O19A 169(2) . . . . ?
C33A N3A C31A O19A 1(3) . . . . ?

_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 -0.689 -0.113 -0.978 2324.3 139.1 '4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
####################################################################### 
# 
# 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_y1003
_database_code_depnum_ccdc_archive 'CCDC 1958281'
loop_
_audit_author_name
_audit_author_address
'Xiao-Gang Yang'
;Luoyang Normal University
China
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_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         'C16 H10 N2 O4 S2 Zn'
_chemical_formula_sum            'C16 H10 N2 O4 S2 Zn'
_chemical_formula_weight         423.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1S1Zn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   7.9030(4)
_cell_length_b                   10.0174(7)
_cell_length_c                   10.5515(8)
_cell_angle_alpha                103.392(6)
_cell_angle_beta                 99.731(5)
_cell_angle_gamma                92.961(5)
_cell_volume                     797.33(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6000
_cell_measurement_theta_min      4.0490
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  -7.00   1.00    5.00    --  -13.80 -57.00 120.00   62
  2  ω    -19.00  23.00   1.00    5.00    --  -13.80 -99.00-120.00   42
  3  ω     -2.00  81.00   1.00    5.00    --   14.82  57.00  60.00   83
  4  ω     37.00  87.00   1.00    5.00    --   14.82 178.00 -60.00   50
  5  ω     27.00  54.00   1.00    5.00    --   14.82  57.00 120.00   27
  6  ω    -53.00  40.00   1.00    5.00    --   14.82 -77.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0184264000
_diffrn_orient_matrix_UB_12      -0.0524053000
_diffrn_orient_matrix_UB_13      0.0340132000
_diffrn_orient_matrix_UB_21      0.0887135000
_diffrn_orient_matrix_UB_22      0.0243619000
_diffrn_orient_matrix_UB_23      0.0148977000
_diffrn_orient_matrix_UB_31      -0.0125526000
_diffrn_orient_matrix_UB_32      0.0447872000
_diffrn_orient_matrix_UB_33      0.0597318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2853
_reflns_number_total             3305
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.766
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.077
_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     226
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.030
_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)+(0.0285P)²+0.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_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
Zn1 Zn 0.19387(4) 0.72433(3) 0.90109(3) 0.02353(11) Uani 1 1 d . . . . .
S1 S 0.11266(10) 0.25220(7) 0.89954(7) 0.02702(18) Uani 1 1 d . . . . .
S003 S 0.70881(11) 0.72602(9) 0.46938(8) 0.0360(2) Uani 1 1 d . . . . .
O1 O -0.0712(3) 0.4957(2) 0.6801(2) 0.0479(7) Uani 1 1 d . . . . .
O2 O 0.1089(3) 0.53312(18) 0.8748(2) 0.0321(5) Uani 1 1 d . . . . .
O3 O 0.2485(4) -0.0018(2) 0.9699(3) 0.0519(7) Uani 1 1 d . . . . .
O4 O 0.0435(3) -0.14869(18) 0.8334(2) 0.0340(5) Uani 1 1 d . . . . .
N1 N 0.3594(3) 0.7151(2) 0.7684(2) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.3501(3) 0.7357(2) 0.0829(2) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.0068(4) 0.3067(3) 0.7681(3) 0.0237(6) Uani 1 1 d . . . . .
C2 C -0.0695(4) 0.1983(3) 0.6669(3) 0.0326(7) Uani 1 1 d . . . . .
H2 H -0.1322 0.2076 0.5870 0.039 Uiso 1 1 calc R . . . .
C3 C -0.0420(4) 0.0703(3) 0.6978(3) 0.0326(7) Uani 1 1 d . . . . .
H3 H -0.0855 -0.0140 0.6399 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0530(4) 0.0821(3) 0.8189(3) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.0109(4) 0.4574(3) 0.7709(3) 0.0256(7) Uani 1 1 d . . . . .
C6 C 0.1203(4) -0.0282(3) 0.8809(3) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.5260(4) 0.7612(3) 0.8046(3) 0.0293(7) Uani 1 1 d . . . . .
H7 H 0.5714 0.7937 0.8945 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6343(4) 0.7629(3) 0.7148(3) 0.0319(7) Uani 1 1 d . . . . .
H8 H 0.7503 0.7947 0.7438 0.038 Uiso 1 1 calc R . . . .
C9 C 0.5666(4) 0.7163(3) 0.5806(3) 0.0256(6) Uani 1 1 d . . . . .
C10 C 0.3950(4) 0.6643(3) 0.5423(3) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.3468 0.6291 0.4532 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2975(4) 0.6659(3) 0.6385(3) 0.0281(7) Uani 1 1 d . . . . .
H11 H 0.1823 0.6310 0.6121 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5644(4) 0.7301(3) 0.3210(3) 0.0282(7) Uani 1 1 d . . . . .
C13 C 0.5362(5) 0.8517(3) 0.2859(3) 0.0397(8) Uani 1 1 d . . . . .
H13 H 0.5886 0.9346 0.3419 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4302(5) 0.8512(3) 0.1676(3) 0.0386(8) Uani 1 1 d . . . . .
H14 H 0.4136 0.9349 0.1456 0.046 Uiso 1 1 calc R . . . .
C15 C 0.3780(5) 0.6177(3) 0.1190(3) 0.0366(8) Uani 1 1 d . . . . .
H15 H 0.3233 0.5358 0.0626 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4824(5) 0.6110(3) 0.2341(3) 0.0403(9) Uani 1 1 d . . . . .
H16 H 0.4981 0.5262 0.2538 0.048 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
Zn1 O2 1.9376(18) . ?
Zn1 O4 1.9573(19) 1_565 ?
Zn1 N1 2.062(2) . ?
Zn1 N2 2.074(2) 1_556 ?
S1 C1 1.711(3) . ?
S1 C4 1.720(3) . ?
S003 C9 1.771(3) . ?
S003 C12 1.785(3) . ?
O1 C5 1.214(3) . ?
O2 C5 1.282(4) . ?
O3 C6 1.231(4) . ?
O4 Zn1 1.9574(19) 1_545 ?
O4 C6 1.272(3) . ?
N1 C7 1.333(4) . ?
N1 C11 1.340(4) . ?
N2 Zn1 2.074(2) 1_554 ?
N2 C14 1.338(4) . ?
N2 C15 1.341(4) . ?
C1 C2 1.364(4) . ?
C1 C5 1.501(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.345(4) . ?
C4 C6 1.486(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(4) . ?
C12 C16 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.365(4) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O4 119.80(9) . 1_565 ?
O2 Zn1 N1 103.18(9) . . ?
O2 Zn1 N2 94.57(9) . 1_556 ?
O4 Zn1 N1 96.97(9) 1_565 . ?
O4 Zn1 N2 133.20(9) 1_565 1_556 ?
N1 Zn1 N2 105.43(9) . 1_556 ?
C1 S1 C4 91.71(14) . . ?
C9 S003 C12 102.41(14) . . ?
C5 O2 Zn1 126.57(19) . . ?
C6 O4 Zn1 106.71(19) . 1_545 ?
C7 N1 Zn1 123.2(2) . . ?
C7 N1 C11 117.4(3) . . ?
C11 N1 Zn1 119.3(2) . . ?
C14 N2 Zn1 125.7(2) . 1_554 ?
C14 N2 C15 116.3(3) . . ?
C15 N2 Zn1 118.03(19) . 1_554 ?
C2 C1 S1 111.5(2) . . ?
C2 C1 C5 127.7(3) . . ?
C5 C1 S1 120.7(2) . . ?
C1 C2 H2 124.0 . . ?
C1 C2 C3 112.1(3) . . ?
C3 C2 H2 124.0 . . ?
C2 C3 H3 123.2 . . ?
C4 C3 C2 113.5(3) . . ?
C4 C3 H3 123.2 . . ?
C3 C4 S1 111.2(2) . . ?
C3 C4 C6 128.9(2) . . ?
C6 C4 S1 119.7(2) . . ?
O1 C5 O2 126.9(3) . . ?
O1 C5 C1 120.3(3) . . ?
O2 C5 C1 112.7(3) . . ?
O3 C6 O4 123.3(3) . . ?
O3 C6 C4 120.0(3) . . ?
O4 C6 C4 116.7(3) . . ?
N1 C7 H7 118.4 . . ?
N1 C7 C8 123.1(3) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 S003 116.9(2) . . ?
C10 C9 S003 124.5(2) . . ?
C10 C9 C8 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 123.5(3) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C13 C12 S003 121.3(2) . . ?
C13 C12 C16 117.1(3) . . ?
C16 C12 S003 121.5(2) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
N2 C14 C13 123.0(3) . . ?
N2 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N2 C15 H15 118.2 . . ?
N2 C15 C16 123.6(3) . . ?
C16 C15 H15 118.2 . . ?
C12 C16 H16 120.0 . . ?
C15 C16 C12 119.9(3) . . ?
C15 C16 H16 120.0 . . ?

_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 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.716
