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

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

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 1964646'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C84 H40 N6 O32 Zn2, C12 H36 O6 S6 Zn, 6(C2 H6 O S)'
_chemical_formula_sum            'C108 H112 N6 O44 S12 Zn3'
_chemical_formula_weight         2778.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N S'
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      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                   12.7067(6)
_cell_length_b                   13.0794(4)
_cell_length_c                   21.0583(8)
_cell_angle_alpha                88.535(3)
_cell_angle_beta                 73.381(4)
_cell_angle_gamma                61.238(4)
_cell_volume                     2913.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.1630
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20344
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.074
_diffrn_reflns_theta_min         3.890
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  32.00   1.00    3.00    --  -40.97  57.00 -90.00   87
  2  ω    103.00 129.00   1.00    3.00    --   40.97 175.00 -91.00   26
  3  ω     96.00 178.00   1.00   12.00    --  108.22 125.00-120.00   82
  4  ω    121.00 166.00   1.00   12.00    --  108.22  45.00-120.00   45
  5  ω     85.00 176.00   1.00   12.00    --  108.22  30.00-150.00   91
  6  ω     79.00 161.00   1.00   12.00    --  108.22  61.00 -60.00   82
  7  ω    102.00 128.00   1.00   12.00    --  108.22 125.00 120.00   26
  8  ω     41.00 132.00   1.00   12.00    --  108.22 -45.00 150.00   91
  9  ω     44.00 120.00   1.00   12.00    --  108.22-125.00 120.00   76
 10  ω     61.00 140.00   1.00   12.00    --  108.22 -77.00 -60.00   79
 11  ω     54.00 109.00   1.00   12.00    --  108.22 -95.00 -90.00   55
 12  ω     44.00 135.00   1.00   12.00    --  108.22 -45.00 -90.00   91
 13  ω     31.00 107.00   1.00   12.00    --  108.22 -95.00-180.00   76
 14  ω      2.00  80.00   1.00    3.00    --   40.97 -99.00   0.00   78
 15  ω   -114.00 -17.00   1.00    3.00    --  -40.97 -38.00 120.00   97
 16  ω   -111.00 -26.00   1.00    3.00    --  -40.97 -38.00  30.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1274373000
_diffrn_orient_matrix_UB_12      -0.0948948000
_diffrn_orient_matrix_UB_13      0.0068306000
_diffrn_orient_matrix_UB_21      -0.0631695000
_diffrn_orient_matrix_UB_22      0.0104634000
_diffrn_orient_matrix_UB_23      0.0756259000
_diffrn_orient_matrix_UB_31      -0.0310637000
_diffrn_orient_matrix_UB_32      -0.0962596000
_diffrn_orient_matrix_UB_33      -0.0129912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9791
_reflns_number_total             11462
_reflns_odcompleteness_completeness 99.85
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         11462
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+6.7870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 S3A-C47A
 1.79 with sigma of 0.02
 S3A-C48A
 1.79 with sigma of 0.02
 C51A-S5A
 1.79 with sigma of 0.02
 S5A-C52A
 1.79 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C47A) = Uanis(C47)
Uanis(C48A) = Uanis(C48)
Uanis(O19A) = Uanis(O19)
Uanis(C51A) = Uanis(C51)
Uanis(C52) = Uanis(C52A)
Uanis(S5A) = Uanis(S5)
Uanis(O21) = Uanis(O21A)
4. Others
 Sof(S3A)=Sof(O19A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=
 Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(S3)=Sof(O19)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=FVAR(1)
 Sof(S5A)=Sof(O21A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=
 Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(2)
 Sof(S5)=Sof(O21)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=FVAR(2)
5.a Rotating group:
 O16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C13(H13A), C14(H14), C18(H18), C19(H19), C21(H21),
 C27(H27), C28(H28), C32(H32), C33(H33), C35(H35), C41(H41), C42(H42)
5.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C47A(H47D,H47E,H47F),
 C48A(H48D,H48E,H48F), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F)
5.d Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.27097(4) 0.36388(4) 0.12137(2) 0.01814(13) Uani 1 1 d . . . . .
O1 O 0.2780(3) 0.2255(2) 0.16213(12) 0.0214(5) Uani 1 1 d . . . . .
O2 O 0.4228(3) 0.0982(2) 0.07190(13) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.4790(3) -0.1156(2) 0.06607(13) 0.0300(6) Uani 1 1 d . . . . .
O4 O 0.3311(3) -0.0127(3) 0.37371(13) 0.0258(6) Uani 1 1 d . . . . .
O5 O 0.0369(3) -0.0225(3) 0.29539(13) 0.0274(6) Uani 1 1 d . . . . .
O6 O 0.1006(3) 0.4832(2) 0.11741(13) 0.0257(6) Uani 1 1 d . . . . .
O7 O 0.0823(3) 0.5007(3) 0.22489(14) 0.0290(6) Uani 1 1 d . . . . .
O8 O -0.0898(3) 0.6151(3) 0.07568(13) 0.0273(6) Uani 1 1 d . . . . .
H8 H -0.017559 0.563733 0.072568 0.041 Uiso 1 1 calc GR . . . .
O9 O -0.3214(3) 1.0008(3) 0.29919(14) 0.0321(7) Uani 1 1 d . . . . .
O10 O -0.3815(3) 0.6974(2) 0.37244(13) 0.0253(6) Uani 1 1 d . . . . .
O11 O 0.3703(3) 0.4086(2) 0.15818(13) 0.0233(5) Uani 1 1 d . . . . .
O12 O 0.4420(3) 0.4721(3) 0.06515(13) 0.0251(6) Uani 1 1 d . . . . .
O13 O 0.6266(3) 0.5091(2) 0.05295(12) 0.0223(5) Uani 1 1 d . . . . .
O14 O 0.7006(3) 0.3185(2) 0.30609(13) 0.0274(6) Uani 1 1 d . . . . .
O15 O 0.3545(3) 0.6835(2) 0.35147(13) 0.0248(6) Uani 1 1 d . . . . .
O16 O 0.3380(3) 0.3232(2) 0.02081(12) 0.0221(5) Uani 1 1 d . . . . .
H16A H 0.405861 0.255315 0.009228 0.033 Uiso 1 1 d GR . . . .
H16B H 0.355753 0.375205 0.002568 0.033 Uiso 1 1 d GR . . . .
N1 N 0.1893(3) -0.0288(3) 0.33427(14) 0.0177(6) Uani 1 1 d . . . . .
N2 N -0.3527(3) 0.8501(3) 0.33575(15) 0.0194(6) Uani 1 1 d . . . . .
N3 N 0.5361(3) 0.5060(3) 0.32803(14) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.3504(4) 0.1219(3) 0.13111(17) 0.0204(7) Uani 1 1 d . . . . .
C2 C 0.3466(3) 0.0228(3) 0.16700(17) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.4106(4) -0.0918(3) 0.13201(17) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.4038(4) -0.1833(3) 0.16431(18) 0.0242(8) Uani 1 1 d . . . . .
H4 H 0.446554 -0.258709 0.141043 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3334(4) -0.1625(3) 0.23127(18) 0.0226(7) Uani 1 1 d . . . . .
H5 H 0.329544 -0.223971 0.252995 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2688(3) -0.0496(3) 0.26570(17) 0.0189(7) Uani 1 1 d . . . . .
C7 C 0.2754(3) 0.0428(3) 0.23467(17) 0.0191(7) Uani 1 1 d . . . . .
H7 H 0.232893 0.117654 0.258556 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2314(3) -0.0127(3) 0.38605(17) 0.0186(7) Uani 1 1 d . . . . .
C9 C 0.1497(3) 0.0002(3) 0.45561(17) 0.0174(6) Uani 1 1 d . . . . .
C10 C 0.0365(3) -0.0031(3) 0.46686(17) 0.0169(6) Uani 1 1 d . . . . .
C11 C -0.0060(3) -0.0107(3) 0.41298(17) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.0718(3) -0.0195(3) 0.34322(17) 0.0190(7) Uani 1 1 d . . . . .
C13 C -0.1164(4) -0.0153(3) 0.42497(18) 0.0203(7) Uani 1 1 d . . . . .
H13A H -0.143686 -0.021347 0.389419 0.024 Uiso 1 1 calc R . . . .
C14 C -0.1875(3) -0.0108(3) 0.49073(18) 0.0197(7) Uani 1 1 d . . . . .
H14 H -0.260962 -0.015043 0.498239 0.024 Uiso 1 1 calc R . . . .
C15 C 0.0371(4) 0.5343(3) 0.17867(19) 0.0226(7) Uani 1 1 d . . . . .
C16 C -0.0939(3) 0.6346(3) 0.19056(18) 0.0203(7) Uani 1 1 d . . . . .
C17 C -0.1512(4) 0.6695(3) 0.13971(18) 0.0220(7) Uani 1 1 d . . . . .
C18 C -0.2756(4) 0.7607(3) 0.15465(18) 0.0229(7) Uani 1 1 d . . . . .
H18 H -0.313130 0.782754 0.120963 0.027 Uiso 1 1 calc R . . . .
C19 C -0.3441(4) 0.8192(3) 0.21923(19) 0.0218(7) Uani 1 1 d . . . . .
H19 H -0.427733 0.878853 0.229266 0.026 Uiso 1 1 calc R . . . .
C20 C -0.2855(4) 0.7869(3) 0.26868(18) 0.0201(7) Uani 1 1 d . . . . .
C21 C -0.1633(4) 0.6959(3) 0.25523(18) 0.0212(7) Uani 1 1 d . . . . .
H21 H -0.126637 0.674911 0.289285 0.025 Uiso 1 1 calc R . . . .
C22 C -0.3942(3) 0.7927(3) 0.38581(18) 0.0195(7) Uani 1 1 d . . . . .
C23 C -0.4541(3) 0.8563(3) 0.45491(18) 0.0196(7) Uani 1 1 d . . . . .
C24 C -0.4702(3) 0.9696(3) 0.46707(18) 0.0186(7) Uani 1 1 d . . . . .
C25 C -0.4272(3) 1.0234(3) 0.41464(18) 0.0196(7) Uani 1 1 d . . . . .
C26 C -0.3628(4) 0.9599(3) 0.34544(18) 0.0229(7) Uani 1 1 d . . . . .
C27 C -0.4436(4) 1.1339(3) 0.42746(18) 0.0225(7) Uani 1 1 d . . . . .
H27 H -0.413964 1.168282 0.392843 0.027 Uiso 1 1 calc R . . . .
C28 C -0.5051(4) 1.1946(3) 0.49282(19) 0.0220(7) Uani 1 1 d . . . . .
H28 H -0.518354 1.270184 0.500793 0.026 Uiso 1 1 calc R . . . .
C29 C 0.4359(3) 0.4514(3) 0.12409(18) 0.0196(7) Uani 1 1 d . . . . .
C30 C 0.5104(3) 0.4790(3) 0.15756(17) 0.0181(7) Uani 1 1 d . . . . .
C31 C 0.6032(3) 0.5047(3) 0.11997(17) 0.0179(7) Uani 1 1 d . . . . .
C32 C 0.6734(4) 0.5297(3) 0.15049(17) 0.0199(7) Uani 1 1 d . . . . .
H32 H 0.736744 0.544044 0.124889 0.024 Uiso 1 1 calc R . . . .
C33 C 0.6486(4) 0.5332(3) 0.21946(18) 0.0204(7) Uani 1 1 d . . . . .
H33 H 0.693130 0.552558 0.240419 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5566(4) 0.5074(3) 0.25677(17) 0.0196(7) Uani 1 1 d . . . . .
C35 C 0.4889(3) 0.4794(3) 0.22674(17) 0.0195(7) Uani 1 1 d . . . . .
H35 H 0.428999 0.460783 0.252313 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6186(3) 0.4022(3) 0.34754(18) 0.0193(7) Uani 1 1 d . . . . .
C37 C 0.6037(3) 0.4011(3) 0.41958(17) 0.0180(7) Uani 1 1 d . . . . .
C38 C 0.5055(3) 0.5001(3) 0.46557(17) 0.0170(6) Uani 1 1 d . . . . .
C39 C 0.4176(4) 0.5995(3) 0.44441(17) 0.0184(7) Uani 1 1 d . . . . .
C40 C 0.4299(4) 0.6023(3) 0.37181(17) 0.0197(7) Uani 1 1 d . . . . .
C41 C 0.3226(3) 0.6952(3) 0.48994(18) 0.0198(7) Uani 1 1 d . . . . .
H41 H 0.265033 0.760221 0.475506 0.024 Uiso 1 1 calc R . . . .
C42 C 0.6880(4) 0.3047(3) 0.44166(18) 0.0206(7) Uani 1 1 d . . . . .
H42 H 0.752093 0.239388 0.411169 0.025 Uiso 1 1 calc R . . . .
Zn2 Zn 1.000000 0.000000 0.000000 0.02079(16) Uani 1 2 d S T P . .
S1 S 0.78510(9) 0.04296(8) 0.13775(5) 0.0253(2) Uani 1 1 d . . . . .
S2 S 1.13855(12) -0.24794(10) 0.06941(6) 0.0367(2) Uani 1 1 d . . . . .
O17 O 0.8204(3) 0.0819(3) 0.06983(14) 0.0330(7) Uani 1 1 d . . . . .
O18 O 1.0384(3) -0.1554(3) 0.04288(16) 0.0336(7) Uani 1 1 d . . . . .
C43 C 0.6168(5) 0.1165(6) 0.1638(3) 0.0556(16) Uani 1 1 d . . . . .
H43A H 0.584026 0.200025 0.168858 0.083 Uiso 1 1 calc GR . . . .
H43B H 0.586340 0.093725 0.205801 0.083 Uiso 1 1 calc GR . . . .
H43C H 0.589392 0.095272 0.130843 0.083 Uiso 1 1 calc GR . . . .
C44 C 0.8042(8) 0.1262(6) 0.1944(2) 0.0611(19) Uani 1 1 d . . . . .
H44A H 0.892288 0.101162 0.184563 0.092 Uiso 1 1 calc GR . . . .
H44B H 0.771586 0.114209 0.239319 0.092 Uiso 1 1 calc GR . . . .
H44C H 0.758991 0.208171 0.189945 0.092 Uiso 1 1 calc GR . . . .
C45 C 1.1013(7) -0.1967(8) 0.1547(3) 0.0646(19) Uani 1 1 d . . . . .
H45A H 1.109159 -0.127627 0.157327 0.097 Uiso 1 1 calc GR . . . .
H45B H 1.158381 -0.256923 0.174284 0.097 Uiso 1 1 calc GR . . . .
H45C H 1.016147 -0.177839 0.178531 0.097 Uiso 1 1 calc GR . . . .
C46 C 1.2813(5) -0.2413(4) 0.0366(2) 0.0384(10) Uani 1 1 d . . . . .
H46A H 1.307683 -0.253833 -0.011358 0.058 Uiso 1 1 calc GR . . . .
H46B H 1.346151 -0.301192 0.052251 0.058 Uiso 1 1 calc GR . . . .
H46C H 1.266624 -0.165409 0.051364 0.058 Uiso 1 1 calc GR . . . .
S3 S 1.11304(11) 0.13341(10) 0.07652(5) 0.0256(3) Uani 0.876(3) 1 d . . . A 1
O19 O 1.0697(3) 0.0462(3) 0.06853(15) 0.0253(7) Uani 0.876(3) 1 d . . . A 1
C47 C 1.2107(5) 0.1313(5) -0.0040(3) 0.0348(11) Uani 0.876(3) 1 d . . . A 1
H47A H 1.287176 0.056575 -0.016895 0.052 Uiso 0.876(3) 1 calc GR . . A 1
H47B H 1.231082 0.192820 -0.002434 0.052 Uiso 0.876(3) 1 calc GR . . A 1
H47C H 1.166532 0.143401 -0.036055 0.052 Uiso 0.876(3) 1 calc GR . . A 1
C48 C 0.9822(5) 0.2774(4) 0.0835(3) 0.0346(11) Uani 0.876(3) 1 d . . . A 1
H48A H 0.957049 0.285123 0.043986 0.052 Uiso 0.876(3) 1 calc GR . . A 1
H48B H 1.006376 0.335110 0.088434 0.052 Uiso 0.876(3) 1 calc GR . . A 1
H48C H 0.912797 0.289179 0.121878 0.052 Uiso 0.876(3) 1 calc GR . . A 1
S3A S 1.0718(9) 0.1942(7) 0.0096(4) 0.032(2) Uani 0.124(3) 1 d D . . A 2
O19A O 0.985(2) 0.1432(19) 0.0446(11) 0.0253(7) Uani 0.124(3) 1 d . . . A 2
C47A C 1.213(3) 0.108(3) 0.031(2) 0.0348(11) Uani 0.124(3) 1 d D . . A 2
H47D H 1.230025 0.159208 0.053196 0.052 Uiso 0.124(3) 1 calc GR . . A 2
H47E H 1.282216 0.065199 -0.008788 0.052 Uiso 0.124(3) 1 calc GR . . A 2
H47F H 1.202425 0.054131 0.060408 0.052 Uiso 0.124(3) 1 calc GR . . A 2
C48A C 1.009(4) 0.326(2) 0.0643(17) 0.0346(11) Uani 0.124(3) 1 d D . . A 2
H48D H 0.980564 0.313901 0.109699 0.052 Uiso 0.124(3) 1 calc GR . . A 2
H48E H 0.938966 0.388710 0.053150 0.052 Uiso 0.124(3) 1 calc GR . . A 2
H48F H 1.073267 0.347260 0.059386 0.052 Uiso 0.124(3) 1 calc GR . . A 2
S4 S 0.99126(10) 0.34878(9) 0.60270(5) 0.0302(2) Uani 1 1 d . . . . .
O20 O 1.1236(3) 0.2517(3) 0.59429(16) 0.0386(7) Uani 1 1 d . . . . .
C49 C 0.9338(4) 0.3113(4) 0.5431(2) 0.0286(8) Uani 1 1 d . . . . .
H49A H 0.987068 0.303406 0.498590 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.848955 0.372253 0.548067 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.934808 0.238219 0.550842 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.8897(5) 0.3304(4) 0.6763(2) 0.0343(9) Uani 1 1 d . . . . .
H50A H 0.914571 0.248562 0.676356 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.803768 0.374077 0.676059 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.896847 0.358952 0.715530 0.051 Uiso 1 1 calc GR . . . .
S6 S 0.05450(10) 0.70021(10) 0.65137(5) 0.0323(2) Uani 1 1 d . . . . .
O22 O -0.0685(3) 0.7600(3) 0.63656(16) 0.0362(7) Uani 1 1 d . . . . .
C53 C 0.1148(5) 0.5450(4) 0.6348(3) 0.0437(11) Uani 1 1 d . . . . .
H53A H 0.054347 0.524927 0.661994 0.066 Uiso 1 1 calc GR . . . .
H53B H 0.192617 0.502915 0.645149 0.066 Uiso 1 1 calc GR . . . .
H53C H 0.129651 0.524184 0.588464 0.066 Uiso 1 1 calc GR . . . .
C54 C 0.0200(5) 0.7101(5) 0.7405(2) 0.0370(10) Uani 1 1 d . . . . .
H54A H -0.010022 0.789280 0.758631 0.055 Uiso 1 1 calc GR . . . .
H54B H 0.095221 0.657584 0.751249 0.055 Uiso 1 1 calc GR . . . .
H54C H -0.043829 0.688634 0.759269 0.055 Uiso 1 1 calc GR . . . .
H3 H 0.473(7) -0.040(6) 0.055(3) 0.055 Uiso 1 1 d R . . . .
H13 H 0.567(7) 0.501(6) 0.038(3) 0.055 Uiso 1 1 d R . . . .
S5 S 0.65328(13) 0.68452(12) 0.63183(7) 0.0296(3) Uani 0.752(2) 1 d . . . B 1
O21 O 0.6612(7) 0.5695(7) 0.6162(5) 0.0435(19) Uani 0.752(2) 1 d . . . B 1
C51 C 0.773(2) 0.6884(19) 0.5631(7) 0.038(3) Uani 0.752(2) 1 d . . . B 1
H51A H 0.851377 0.615766 0.555577 0.057 Uiso 0.752(2) 1 calc GR . . B 1
H51B H 0.784981 0.752632 0.573474 0.057 Uiso 0.752(2) 1 calc GR . . B 1
H51C H 0.747952 0.698918 0.523579 0.057 Uiso 0.752(2) 1 calc GR . . B 1
C52 C 0.7222(8) 0.6717(7) 0.6961(3) 0.0384(14) Uani 0.752(2) 1 d . . . B 1
H52A H 0.667591 0.669048 0.737580 0.058 Uiso 0.752(2) 1 calc GR . . B 1
H52B H 0.733698 0.738236 0.700355 0.058 Uiso 0.752(2) 1 calc GR . . B 1
H52C H 0.802633 0.600746 0.684982 0.058 Uiso 0.752(2) 1 calc GR . . B 1
S5A S 0.7313(4) 0.6150(4) 0.6265(2) 0.0296(3) Uani 0.248(2) 1 d D . . B 2
O21A O 0.626(3) 0.603(3) 0.615(2) 0.0435(19) Uani 0.248(2) 1 d . . . B 2
C51A C 0.781(8) 0.699(7) 0.570(3) 0.038(3) Uani 0.248(2) 1 d D . . B 2
H51D H 0.795662 0.670860 0.524622 0.057 Uiso 0.248(2) 1 calc GR . . B 2
H51E H 0.858182 0.691204 0.573709 0.057 Uiso 0.248(2) 1 calc GR . . B 2
H51F H 0.716942 0.780575 0.580023 0.057 Uiso 0.248(2) 1 calc GR . . B 2
C52A C 0.658(2) 0.7325(17) 0.6933(8) 0.0384(14) Uani 0.248(2) 1 d D . . B 2
H52D H 0.593017 0.801219 0.682515 0.058 Uiso 0.248(2) 1 calc GR . . B 2
H52E H 0.720030 0.749574 0.699498 0.058 Uiso 0.248(2) 1 calc GR . . B 2
H52F H 0.621147 0.709861 0.733632 0.058 Uiso 0.248(2) 1 calc GR . . 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 O1 1.957(3) . ?
Zn1 O6 1.993(3) . ?
Zn1 O11 1.957(3) . ?
Zn1 O16 2.021(3) . ?
O1 C1 1.269(5) . ?
O2 C1 1.260(5) . ?
O3 C3 1.361(4) . ?
O4 C8 1.218(5) . ?
O5 C12 1.219(5) . ?
O6 C15 1.301(5) . ?
O7 C15 1.235(5) . ?
O8 C17 1.359(4) . ?
O9 C26 1.209(5) . ?
O10 C22 1.207(5) . ?
O11 C29 1.269(5) . ?
O12 C29 1.252(4) . ?
O13 C31 1.362(4) . ?
O14 C36 1.215(5) . ?
O15 C40 1.209(5) . ?
N1 C6 1.449(4) . ?
N1 C8 1.405(5) . ?
N1 C12 1.395(5) . ?
N2 C20 1.448(4) . ?
N2 C22 1.405(5) . ?
N2 C26 1.395(5) . ?
N3 C34 1.449(4) . ?
N3 C36 1.400(5) . ?
N3 C40 1.403(5) . ?
C1 C2 1.498(5) . ?
C2 C3 1.411(5) . ?
C2 C7 1.404(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.388(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.386(5) . ?
C8 C9 1.492(5) . ?
C9 C10 1.412(5) . ?
C9 C14 1.381(5) 2_556 ?
C10 C10 1.416(7) 2_556 ?
C10 C11 1.412(5) . ?
C11 C12 1.489(5) . ?
C11 C13 1.384(5) . ?
C13 C14 1.405(5) . ?
C15 C16 1.494(5) . ?
C16 C17 1.409(5) . ?
C16 C21 1.401(5) . ?
C17 C18 1.394(6) . ?
C18 C19 1.388(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.377(5) . ?
C22 C23 1.486(5) . ?
C23 C24 1.414(5) . ?
C23 C28 1.376(5) 2_476 ?
C24 C24 1.416(7) 2_476 ?
C24 C25 1.414(5) . ?
C25 C26 1.486(5) . ?
C25 C27 1.379(5) . ?
C27 C28 1.407(5) . ?
C29 C30 1.499(5) . ?
C30 C31 1.401(5) . ?
C30 C35 1.403(5) . ?
C31 C32 1.392(5) . ?
C32 C33 1.392(5) . ?
C33 C34 1.392(5) . ?
C34 C35 1.379(5) . ?
C36 C37 1.475(5) . ?
C37 C38 1.411(5) . ?
C37 C42 1.381(5) . ?
C38 C38 1.417(7) 2_666 ?
C38 C39 1.412(5) . ?
C39 C40 1.493(5) . ?
C39 C41 1.375(5) . ?
C41 C42 1.408(5) 2_666 ?
Zn2 O17 2.080(3) . ?
Zn2 O17 2.080(3) 2_755 ?
Zn2 O18 2.095(3) . ?
Zn2 O18 2.095(3) 2_755 ?
Zn2 O19 2.127(3) . ?
Zn2 O19 2.127(3) 2_755 ?
Zn2 O19A 2.02(2) . ?
Zn2 O19A 2.02(2) 2_755 ?
S1 O17 1.524(3) . ?
S1 C43 1.782(5) . ?
S1 C44 1.776(5) . ?
S2 O18 1.512(3) . ?
S2 C45 1.781(6) . ?
S2 C46 1.791(5) . ?
S3 O19 1.517(3) . ?
S3 C47 1.784(5) . ?
S3 C48 1.787(5) . ?
S3A O19A 1.56(2) . ?
S3A C47A 1.784(19) . ?
S3A C48A 1.789(18) . ?
S4 O20 1.503(4) . ?
S4 C49 1.803(4) . ?
S4 C50 1.805(5) . ?
S6 O22 1.498(3) . ?
S6 C53 1.793(5) . ?
S6 C54 1.794(4) . ?
S5 O21 1.497(10) . ?
S5 C51 1.798(15) . ?
S5 C52 1.774(6) . ?
S5A O21A 1.50(4) . ?
S5A C51A 1.80(2) . ?
S5A C52A 1.786(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O6 114.75(12) . . ?
O1 Zn1 O11 105.86(11) . . ?
O1 Zn1 O16 109.24(10) . . ?
O6 Zn1 O16 91.37(11) . . ?
O11 Zn1 O6 121.30(12) . . ?
O11 Zn1 O16 113.52(11) . . ?
C1 O1 Zn1 122.2(2) . . ?
C15 O6 Zn1 104.5(2) . . ?
C29 O11 Zn1 122.2(2) . . ?
C8 N1 C6 118.7(3) . . ?
C12 N1 C6 116.3(3) . . ?
C12 N1 C8 124.9(3) . . ?
C22 N2 C20 117.6(3) . . ?
C26 N2 C20 116.4(3) . . ?
C26 N2 C22 125.8(3) . . ?
C36 N3 C34 116.2(3) . . ?
C36 N3 C40 125.1(3) . . ?
C40 N3 C34 118.4(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 O1 123.9(3) . . ?
O2 C1 C2 118.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 121.0(3) . . ?
C7 C2 C3 119.0(3) . . ?
O3 C3 C2 121.4(3) . . ?
O3 C3 C4 118.2(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 120.1(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 N1 118.6(3) . . ?
C7 C6 N1 120.3(3) . . ?
C7 C6 C5 121.0(3) . . ?
C6 C7 C2 119.7(3) . . ?
O4 C8 N1 120.8(3) . . ?
O4 C8 C9 122.9(3) . . ?
N1 C8 C9 116.3(3) . . ?
C10 C9 C8 120.4(3) . . ?
C14 C9 C8 119.8(3) 2_556 . ?
C14 C9 C10 119.7(3) 2_556 . ?
C9 C10 C10 119.5(4) . 2_556 ?
C9 C10 C11 120.8(3) . . ?
C11 C10 C10 119.6(4) . 2_556 ?
C10 C11 C12 119.7(3) . . ?
C13 C11 C10 120.0(3) . . ?
C13 C11 C12 120.3(3) . . ?
O5 C12 N1 120.8(3) . . ?
O5 C12 C11 121.9(3) . . ?
N1 C12 C11 117.2(3) . . ?
C11 C13 C14 120.2(3) . . ?
C9 C14 C13 120.9(3) 2_556 . ?
O6 C15 C16 116.7(3) . . ?
O7 C15 O6 121.7(4) . . ?
O7 C15 C16 121.6(3) . . ?
C17 C16 C15 122.9(3) . . ?
C21 C16 C15 118.6(3) . . ?
C21 C16 C17 118.6(3) . . ?
O8 C17 C16 122.1(3) . . ?
O8 C17 C18 117.8(3) . . ?
C18 C17 C16 120.0(3) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C20 118.8(3) . . ?
C19 C20 N2 120.0(3) . . ?
C21 C20 N2 118.6(3) . . ?
C21 C20 C19 121.3(3) . . ?
C20 C21 C16 120.4(3) . . ?
O10 C22 N2 121.0(3) . . ?
O10 C22 C23 122.8(3) . . ?
N2 C22 C23 116.2(3) . . ?
C24 C23 C22 120.2(3) . . ?
C28 C23 C22 120.0(3) 2_476 . ?
C28 C23 C24 119.8(3) 2_476 . ?
C23 C24 C24 119.7(4) . 2_476 ?
C23 C24 C25 121.2(3) . . ?
C25 C24 C24 119.1(4) . 2_476 ?
C24 C25 C26 119.7(3) . . ?
C27 C25 C24 120.4(3) . . ?
C27 C25 C26 119.9(3) . . ?
O9 C26 N2 120.9(3) . . ?
O9 C26 C25 122.3(3) . . ?
N2 C26 C25 116.8(3) . . ?
C25 C27 C28 120.1(3) . . ?
C23 C28 C27 120.8(3) 2_476 . ?
O11 C29 C30 116.9(3) . . ?
O12 C29 O11 124.6(3) . . ?
O12 C29 C30 118.4(3) . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 C35 118.9(3) . . ?
C35 C30 C29 120.8(3) . . ?
O13 C31 C30 122.0(3) . . ?
O13 C31 C32 117.2(3) . . ?
C32 C31 C30 120.8(3) . . ?
C31 C32 C33 119.8(3) . . ?
C32 C33 C34 119.4(3) . . ?
C33 C34 N3 118.7(3) . . ?
C35 C34 N3 120.0(3) . . ?
C35 C34 C33 121.2(3) . . ?
C34 C35 C30 119.9(3) . . ?
O14 C36 N3 120.6(3) . . ?
O14 C36 C37 122.2(3) . . ?
N3 C36 C37 117.1(3) . . ?
C38 C37 C36 119.8(3) . . ?
C42 C37 C36 120.0(3) . . ?
C42 C37 C38 120.2(3) . . ?
C37 C38 C38 119.4(4) . 2_666 ?
C37 C38 C39 121.4(3) . . ?
C39 C38 C38 119.2(4) . 2_666 ?
C38 C39 C40 119.9(3) . . ?
C41 C39 C38 120.6(3) . . ?
C41 C39 C40 119.6(3) . . ?
O15 C40 N3 121.6(3) . . ?
O15 C40 C39 122.3(3) . . ?
N3 C40 C39 116.0(3) . . ?
C39 C41 C42 120.2(3) . 2_666 ?
C37 C42 C41 120.4(3) . 2_666 ?
O17 Zn2 O17 180.0 . 2_755 ?
O17 Zn2 O18 88.90(12) 2_755 2_755 ?
O17 Zn2 O18 91.10(12) . 2_755 ?
O17 Zn2 O18 88.90(12) . . ?
O17 Zn2 O18 91.10(12) 2_755 . ?
O17 Zn2 O19 90.45(13) . 2_755 ?
O17 Zn2 O19 89.55(13) . . ?
O17 Zn2 O19 89.54(13) 2_755 2_755 ?
O17 Zn2 O19 90.46(13) 2_755 . ?
O18 Zn2 O18 180.0(3) . 2_755 ?
O18 Zn2 O19 88.05(12) 2_755 2_755 ?
O18 Zn2 O19 88.05(12) . . ?
O18 Zn2 O19 91.95(12) . 2_755 ?
O18 Zn2 O19 91.95(12) 2_755 . ?
O19 Zn2 O19 180.0 2_755 . ?
O19A Zn2 O17 104.8(7) 2_755 . ?
O19A Zn2 O17 75.2(7) . . ?
O19A Zn2 O18 56.3(6) 2_755 . ?
O19A Zn2 O18 123.7(6) . . ?
O19A Zn2 O19A 180.0 2_755 . ?
O17 S1 C43 104.0(2) . . ?
O17 S1 C44 105.4(2) . . ?
C44 S1 C43 98.6(4) . . ?
O18 S2 C45 107.5(3) . . ?
O18 S2 C46 108.9(2) . . ?
C45 S2 C46 98.3(3) . . ?
S1 O17 Zn2 124.76(18) . . ?
S2 O18 Zn2 139.4(2) . . ?
O19 S3 C47 106.8(2) . . ?
O19 S3 C48 107.1(2) . . ?
C47 S3 C48 98.0(3) . . ?
S3 O19 Zn2 137.57(19) . . ?
O19A S3A C47A 103.9(16) . . ?
O19A S3A C48A 102.4(17) . . ?
C47A S3A C48A 98.2(18) . . ?
S3A O19A Zn2 120.5(13) . . ?
O20 S4 C49 108.5(2) . . ?
O20 S4 C50 106.8(2) . . ?
C49 S4 C50 96.5(2) . . ?
O22 S6 C53 106.5(2) . . ?
O22 S6 C54 107.9(2) . . ?
C53 S6 C54 97.5(3) . . ?
O21 S5 C51 104.6(7) . . ?
O21 S5 C52 108.4(4) . . ?
C52 S5 C51 98.9(5) . . ?
O21A S5A C51A 114(3) . . ?
O21A S5A C52A 105.9(15) . . ?
C52A S5A C51A 91(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 O6 0.82 1.87 2.593(4) 146.5 . yes
O16 H16A O2 0.86 2.37 2.903(4) 120.5 . yes
O16 H16A O3 0.86 2.06 2.806(4) 144.2 2_655 yes
O16 H16B O13 0.86 1.95 2.793(4) 165.9 2_665 yes
C5 H5 O15 0.93 2.40 3.185(4) 142.5 1_545 yes
C7 H7 O22 0.93 2.48 3.267(5) 143.1 2_566 yes
C43 H43B O9 0.96 2.56 3.309(6) 135.2 1_645 yes
C44 H44B O9 0.96 2.43 3.229(6) 140.0 1_645 yes
C44 H44C O14 0.96 2.59 2.990(6) 105.0 . yes
C46 H46A O17 0.96 2.59 3.141(5) 116.8 2_755 yes
C47 H47C O18 0.96 2.58 3.361(6) 138.9 2_755 yes
C48 H48A O18 0.96 2.50 3.273(6) 138.0 2_755 yes
C49 H49B O21 0.96 2.59 3.426(8) 145.4 . yes
C50 H50C O7 0.96 2.41 3.279(5) 150.9 2_666 yes
C53 H53B O10 0.96 2.50 3.309(6) 141.9 2_566 yes
O3 H3 O2 0.98(7) 1.61(7) 2.529(4) 154(6) . yes
O13 H13 O12 0.95(7) 2.22(7) 2.830(4) 121(5) 2_665 yes
O13 H13 O12 0.95(7) 1.74(7) 2.557(4) 142(6) . yes
C52 H52A O11 0.96 2.42 3.296(6) 152.4 2_666 yes

_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 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 1964648'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Co N2 O14 S2'
_chemical_formula_sum            'C32 H28 Co N2 O14 S2'
_chemical_formula_weight         787.61
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.051(15)
_cell_length_b                   5.459(4)
_cell_length_c                   18.215(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.114(9)
_cell_angle_gamma                90
_cell_volume                     1664(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.2791
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13555
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.643
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2922
_reflns_number_total             3772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Co1 Co 0.000000 0.000000 0.500000 0.03135(16) Uani 1 2 d S T P . .
S1 S 0.13297(5) -0.12554(14) 0.40612(5) 0.0515(2) Uani 1 1 d . . . . .
O1 O -0.10470(10) -0.1355(3) 0.43562(11) 0.0414(5) Uani 1 1 d . . . . .
O2 O -0.11924(12) 0.0965(4) 0.33244(13) 0.0595(6) Uani 1 1 d . . . . .
O3 O -0.19269(13) -0.5094(4) 0.43821(14) 0.0607(7) Uani 1 1 d . . . . .
H3 H -0.154062 -0.419481 0.451645 0.091 Uiso 1 1 calc GR . . . .
O4 O -0.31697(15) -0.4695(5) 0.10460(14) 0.0768(8) Uani 1 1 d . . . . .
O5 O -0.45109(11) 0.0376(3) 0.23379(11) 0.0406(5) Uani 1 1 d . . . . .
O6 O 0.06104(10) -0.2241(3) 0.43516(12) 0.0432(5) Uani 1 1 d . . . . .
O7 O 0.00688(10) 0.2865(3) 0.42267(11) 0.0435(5) Uani 1 1 d . . . . .
H7A H 0.017036 0.424818 0.445949 0.065 Uiso 1 1 d GR . . . .
H7B H -0.038013 0.300286 0.391179 0.065 Uiso 1 1 d GR . . . .
N1 N -0.37900(12) -0.1984(4) 0.16881(13) 0.0379(5) Uani 1 1 d . . . . .
C1 C -0.14043(14) -0.0722(5) 0.36972(17) 0.0388(6) Uani 1 1 d . . . . .
C2 C -0.21393(13) -0.2191(5) 0.33733(15) 0.0350(6) Uani 1 1 d . . . . .
C3 C -0.23534(15) -0.4284(5) 0.37260(17) 0.0400(7) Uani 1 1 d . . . . .
C4 C -0.30266(16) -0.5621(5) 0.33951(19) 0.0478(8) Uani 1 1 d . . . . .
H4 H -0.316115 -0.703758 0.362607 0.057 Uiso 1 1 calc R . . . .
C5 C -0.34925(15) -0.4872(5) 0.27333(18) 0.0436(7) Uani 1 1 d . . . . .
H5 H -0.394306 -0.576485 0.251865 0.052 Uiso 1 1 calc R . . . .
C6 C -0.32864(14) -0.2782(5) 0.23894(16) 0.0367(6) Uani 1 1 d . . . . .
C7 C -0.26178(14) -0.1452(5) 0.27006(16) 0.0377(6) Uani 1 1 d . . . . .
H7 H -0.248492 -0.005157 0.246052 0.045 Uiso 1 1 calc R . . . .
C8 C -0.36708(16) -0.3109(6) 0.10304(18) 0.0472(7) Uani 1 1 d . . . . .
C9 C -0.41865(14) -0.2271(5) 0.03198(16) 0.0388(6) Uani 1 1 d . . . . .
C10 C -0.47643(14) -0.0406(5) 0.03437(16) 0.0341(6) Uani 1 1 d . . . . .
C11 C -0.48750(14) 0.0617(5) 0.10201(16) 0.0351(6) Uani 1 1 d . . . . .
C12 C -0.43982(14) -0.0289(5) 0.17390(16) 0.0351(6) Uani 1 1 d . . . . .
C13 C -0.54329(15) 0.2449(6) 0.10214(17) 0.0451(7) Uani 1 1 d . . . . .
H13 H -0.549637 0.314995 0.147169 0.054 Uiso 1 1 calc R . . . .
C14 C -0.40930(17) -0.3264(6) -0.03445(18) 0.0496(8) Uani 1 1 d . . . . .
H14 H -0.371426 -0.448518 -0.035127 0.060 Uiso 1 1 calc R . . . .
C15 C 0.0983(3) -0.0506(8) 0.3107(3) 0.0955(15) Uani 1 1 d . . . . .
H15A H 0.069425 -0.187179 0.285450 0.143 Uiso 1 1 calc GR . . . .
H15B H 0.143048 -0.013415 0.287694 0.143 Uiso 1 1 calc GR . . . .
H15C H 0.063644 0.089225 0.307148 0.143 Uiso 1 1 calc GR . . . .
C16 C 0.1890(2) -0.3881(7) 0.3914(3) 0.0712(11) Uani 1 1 d . . . . .
H16A H 0.212958 -0.458013 0.438772 0.107 Uiso 1 1 calc GR . . . .
H16B H 0.230160 -0.342188 0.364722 0.107 Uiso 1 1 calc GR . . . .
H16C H 0.154350 -0.506455 0.362635 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.074(2) 3_556 ?
Co1 O1 2.074(2) . ?
Co1 O6 2.109(2) 3_556 ?
Co1 O6 2.109(2) . ?
Co1 O7 2.123(2) 3_556 ?
Co1 O7 2.123(2) . ?
S1 O6 1.524(2) . ?
S1 C15 1.773(5) . ?
S1 C16 1.772(4) . ?
O1 C1 1.284(3) . ?
O2 C1 1.239(3) . ?
O3 H3 0.8200 . ?
O3 C3 1.348(3) . ?
O4 C8 1.213(3) . ?
O5 C12 1.200(3) . ?
O7 H7A 0.8667 . ?
O7 H7B 0.8667 . ?
N1 C6 1.461(3) . ?
N1 C8 1.395(4) . ?
N1 C12 1.406(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.394(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.395(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C6 C7 1.378(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.490(4) . ?
C9 C10 1.423(4) . ?
C9 C14 1.363(4) . ?
C10 C10 1.422(5) 3_455 ?
C10 C11 1.398(4) . ?
C11 C12 1.487(4) . ?
C11 C13 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(4) 3_455 ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_556 . ?
O1 Co1 O6 86.58(9) . . ?
O1 Co1 O6 93.42(9) . 3_556 ?
O1 Co1 O6 93.42(9) 3_556 . ?
O1 Co1 O6 86.58(9) 3_556 3_556 ?
O1 Co1 O7 92.25(8) . . ?
O1 Co1 O7 87.75(8) . 3_556 ?
O1 Co1 O7 92.25(8) 3_556 3_556 ?
O1 Co1 O7 87.75(8) 3_556 . ?
O6 Co1 O6 180.0 . 3_556 ?
O6 Co1 O7 87.68(9) . . ?
O6 Co1 O7 87.68(9) 3_556 3_556 ?
O6 Co1 O7 92.32(9) . 3_556 ?
O6 Co1 O7 92.32(10) 3_556 . ?
O7 Co1 O7 180.0 . 3_556 ?
O6 S1 C15 106.5(2) . . ?
O6 S1 C16 105.10(15) . . ?
C16 S1 C15 97.2(2) . . ?
C1 O1 Co1 129.36(17) . . ?
C3 O3 H3 109.5 . . ?
S1 O6 Co1 120.42(11) . . ?
Co1 O7 H7A 110.4 . . ?
Co1 O7 H7B 110.4 . . ?
H7A O7 H7B 108.4 . . ?
C8 N1 C6 117.4(2) . . ?
C8 N1 C12 125.3(2) . . ?
C12 N1 C6 117.1(2) . . ?
O1 C1 C2 115.5(2) . . ?
O2 C1 O1 125.2(2) . . ?
O2 C1 C2 119.3(2) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 119.4(2) . . ?
O3 C3 C2 122.2(2) . . ?
O3 C3 C4 118.0(3) . . ?
C2 C3 C4 119.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 N1 119.0(2) . . ?
C7 C6 N1 120.2(2) . . ?
C7 C6 C5 120.8(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
O4 C8 N1 120.8(3) . . ?
O4 C8 C9 122.3(3) . . ?
N1 C8 C9 116.8(2) . . ?
C10 C9 C8 119.3(3) . . ?
C14 C9 C8 119.9(3) . . ?
C14 C9 C10 120.8(3) . . ?
C10 C10 C9 118.2(3) 3_455 . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 C10 120.1(3) . 3_455 ?
C10 C11 C12 120.0(2) . . ?
C13 C11 C10 120.1(3) . . ?
C13 C11 C12 120.0(3) . . ?
O5 C12 N1 120.6(3) . . ?
O5 C12 C11 123.0(2) . . ?
N1 C12 C11 116.5(3) . . ?
C11 C13 H13 119.8 . . ?
C11 C13 C14 120.4(3) . 3_455 ?
C14 C13 H13 119.8 3_455 . ?
C9 C14 C13 120.4(3) . 3_455 ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 3_455 . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.82 1.81 2.539(3) 146.5 . yes
O7 H7A O6 0.87 2.08 2.821(3) 142.9 1_565 yes
O7 H7B O2 0.87 1.93 2.653(3) 139.8 . yes
C5 H5 O5 0.93 2.32 3.128(4) 145.6 1_545 yes
C13 H13 O5 0.93 2.48 3.406(4) 171.6 2_455 yes
C16 H16A O3 0.96 2.34 3.143(6) 140.9 3_546 yes
C16 H16B O4 0.96 2.51 3.150(5) 123.7 2 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-4
_database_code_depnum_ccdc_archive 'CCDC 1982020'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H26 N4 O12 Zn'
_chemical_formula_sum            'C34 H26 N4 O12 Zn'
_chemical_formula_weight         747.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1613(2)
_cell_length_b                   8.55650(14)
_cell_length_c                   27.6390(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.8776(14)
_cell_angle_gamma                90
_cell_volume                     3101.28(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      70.3200
_cell_measurement_theta_min      4.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76826
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.501
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -21.00   1.00    1.00    --    0.00 -57.00  60.00   46
  2  ω     -5.00  21.00   1.00    1.00    --    0.00 -57.00  60.00   26
  3  ω     31.00  64.00   1.00    1.00    --    0.00  57.00-150.00   33
  4  ω    -34.00  11.00   1.00    1.00    --    0.00  93.00-170.00   45
  5  ω      5.00  67.00   1.00    2.00    --   54.00 -57.00   0.00   62
  6  ω     35.00 108.00   1.00    2.00    --   54.00-125.00 -60.00   73
  7  ω     23.00  72.00   1.00    2.00    --   54.00-125.00 120.00   49
  8  ω     10.00 127.00   1.00    2.00    --   54.00  19.00 -60.00  117
  9  ω    -10.00  69.00   1.00    2.00    --   54.00 -57.00 120.00   79
 10  ω     28.00 118.00   1.00    2.00    --   54.00  77.00 -30.00   90
 11  ω     65.00 134.00   1.00    2.00    --  108.00 178.00 -60.00   69
 12  ω    148.00 177.00   1.00    2.00    --  108.00  25.00  60.00   29
 13  ω    118.00 159.00   1.00    2.00    --  108.00 111.00 -60.00   41
 14  ω     35.00 140.00   1.00    2.00    --  108.00 -25.00   0.00  105
 15  ω     41.00 113.00   1.00    2.00    --  108.00 -63.00  30.00   72
 16  ω     36.00 113.00   1.00    2.00    --  108.00-111.00 -90.00   77
 17  ω     39.00 110.00   1.00    2.00    --  108.00-111.00-180.00   71
 18  ω     40.00 101.00   1.00    2.00    --  108.00 -63.00-120.00   61
 19  ω    114.00 178.00   1.00    2.00    --  108.00  50.00  30.00   64
 20  ω     56.00  84.00   1.00    2.00    --  108.00 -25.00 120.00   28
 21  ω     48.00 113.00   1.00    2.00    --  108.00-111.00  60.00   65
 22  ω     75.00 104.00   1.00    2.00    --  108.00  25.00  60.00   29
 23  ω     39.00 129.00   1.00    2.00    --  108.00 -38.00 -90.00   90
 24  ω     75.00 178.00   1.00    2.00    --  108.00  25.00 -30.00  103
 25  ω    105.00 136.00   1.00    2.00    --  108.00 -91.00-120.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258361000
_diffrn_orient_matrix_UB_12      0.1361668000
_diffrn_orient_matrix_UB_13      -0.0353895000
_diffrn_orient_matrix_UB_21      0.0486842000
_diffrn_orient_matrix_UB_22      0.1160160000
_diffrn_orient_matrix_UB_23      0.0378100000
_diffrn_orient_matrix_UB_31      0.1037054000
_diffrn_orient_matrix_UB_32      -0.0205577000
_diffrn_orient_matrix_UB_33      -0.0211815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5151
_reflns_number_total             5886
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.032
_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)+(0.0545P)²+0.9765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C18(H18), C19(H19), C23(H23),
 C26(H26), C27(H27), C29(H29), C32(H32)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.75079(2) -0.24529(2) 0.50255(2) 0.01888(9) Uani 1 1 d . . . . .
O1 O 0.82818(9) -0.03092(15) 0.46180(4) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.67928(9) -0.14367(14) 0.44276(4) 0.0236(3) Uani 1 1 d . . . . .
O3 O 0.90705(9) 0.14526(15) 0.40060(5) 0.0270(3) Uani 1 1 d . . . . .
H3 H 0.906123 0.087513 0.424237 0.040 Uiso 1 1 calc GR . . . .
O4 O 0.48983(9) 0.34492(15) 0.37504(4) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.55033(9) 0.08654(15) 0.23668(4) 0.0264(3) Uani 1 1 d . . . . .
O6 O -0.01509(9) 0.49582(15) 0.28033(4) 0.0254(3) Uani 1 1 d . . . . .
O7 O 0.05693(9) 0.28516(15) 0.13572(4) 0.0250(3) Uani 1 1 d . . . . .
O8 O -0.16360(9) 0.68512(14) 0.06511(4) 0.0236(3) Uani 1 1 d . . . . .
O9 O -0.32082(9) 0.59782(15) 0.06139(4) 0.0257(3) Uani 1 1 d . . . . .
O10 O -0.38612(9) 0.45460(15) 0.13376(5) 0.0251(3) Uani 1 1 d . . . . .
H10 H -0.389926 0.501508 0.107801 0.038 Uiso 1 1 calc GR . . . .
O11 O 0.85635(9) -0.37709(14) 0.47303(4) 0.0232(3) Uani 1 1 d . . . . .
O12 O 0.66208(9) -0.42366(14) 0.51927(4) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.51863(10) 0.21027(16) 0.30660(5) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.01901(10) 0.38559(16) 0.20843(5) 0.0186(3) Uani 1 1 d . . . . .
N3 N 1.01671(11) -0.38576(17) 0.44968(5) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.58787(10) -0.66072(16) 0.51101(5) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.74740(13) -0.0452(2) 0.43390(6) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.73232(12) 0.05800(19) 0.39047(6) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.81311(12) 0.1507(2) 0.37682(6) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.79747(13) 0.2540(2) 0.33764(7) 0.0230(4) Uani 1 1 d . . . . .
H4 H 0.851660 0.311737 0.327525 0.028 Uiso 1 1 calc R . . . .
C5 C 0.70124(13) 0.2698(2) 0.31407(6) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.690110 0.341305 0.288830 0.027 Uiso 1 1 calc R . . . .
C6 C 0.62094(12) 0.17929(19) 0.32792(6) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.63640(12) 0.07155(19) 0.36488(6) 0.0191(3) Uani 1 1 d . . . . .
H7 H 0.583025 0.007840 0.372811 0.023 Uiso 1 1 calc R . . . .
C8 C 0.45621(12) 0.29624(19) 0.33559(6) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.34945(12) 0.32403(18) 0.31575(6) 0.0175(3) Uani 1 1 d . . . . .
C10 C 0.31869(12) 0.27834(18) 0.26754(6) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.38629(12) 0.20099(18) 0.23842(6) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.49086(12) 0.15964(19) 0.25916(6) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.35580(12) 0.16359(19) 0.19086(6) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.400901 0.113602 0.171833 0.024 Uiso 1 1 calc R . . . .
C14 C 0.25662(13) 0.20077(19) 0.17095(6) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.236623 0.175958 0.138781 0.024 Uiso 1 1 calc R . . . .
C15 C 0.18927(12) 0.27380(19) 0.19905(6) 0.0180(3) Uani 1 1 d . . . . .
C16 C 0.21877(12) 0.31392(18) 0.24779(6) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.15113(12) 0.39123(18) 0.27677(6) 0.0182(3) Uani 1 1 d . . . . .
C18 C 0.18290(12) 0.43199(19) 0.32390(6) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.137915 0.482247 0.342924 0.024 Uiso 1 1 calc R . . . .
C19 C 0.28242(12) 0.39843(19) 0.34348(6) 0.0195(3) Uani 1 1 d . . . . .
H19 H 0.303005 0.426644 0.375309 0.023 Uiso 1 1 calc R . . . .
C20 C 0.04588(12) 0.42953(19) 0.25666(6) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.08499(12) 0.31295(19) 0.17761(6) 0.0193(3) Uani 1 1 d . . . . .
C22 C -0.08581(12) 0.40953(19) 0.18904(6) 0.0195(3) Uani 1 1 d . . . . .
C23 C -0.10816(12) 0.50569(19) 0.14949(6) 0.0189(3) Uani 1 1 d . . . . .
H23 H -0.056446 0.561456 0.136343 0.023 Uiso 1 1 calc R . . . .
C24 C -0.20897(12) 0.51904(19) 0.12921(6) 0.0194(3) Uani 1 1 d . . . . .
C25 C -0.28717(12) 0.4399(2) 0.15067(6) 0.0208(3) Uani 1 1 d . . . . .
C26 C -0.26329(13) 0.3422(2) 0.19036(6) 0.0228(3) Uani 1 1 d . . . . .
H26 H -0.314690 0.287986 0.204283 0.027 Uiso 1 1 calc R . . . .
C27 C -0.16284(13) 0.3260(2) 0.20898(6) 0.0215(3) Uani 1 1 d . . . . .
H27 H -0.146715 0.258837 0.234974 0.026 Uiso 1 1 calc R . . . .
C28 C -0.23184(13) 0.60694(19) 0.08310(6) 0.0211(3) Uani 1 1 d . . . . .
C29 C 0.94586(13) -0.3219(2) 0.47299(6) 0.0248(4) Uani 1 1 d . . . . .
H29 H 0.961496 -0.231135 0.490566 0.030 Uiso 1 1 calc R . . . .
C30 C 1.11611(14) -0.3132(2) 0.44714(8) 0.0333(4) Uani 1 1 d . . . . .
H30A H 1.123229 -0.279549 0.414462 0.050 Uiso 1 1 calc GR . . . .
H30B H 1.168648 -0.387485 0.456751 0.050 Uiso 1 1 calc GR . . . .
H30C H 1.122036 -0.224643 0.468524 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.99368(15) -0.5231(2) 0.41883(7) 0.0295(4) Uani 1 1 d . . . . .
H31A H 0.934937 -0.575819 0.429252 0.044 Uiso 1 1 calc GR . . . .
H31B H 1.050974 -0.592973 0.421385 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.980055 -0.490457 0.385686 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.63796(12) -0.5432(2) 0.49436(6) 0.0225(3) Uani 1 1 d . . . . .
H32 H 0.656592 -0.548088 0.462681 0.027 Uiso 1 1 calc R . . . .
C33 C 0.55788(14) -0.6590(2) 0.56074(6) 0.0277(4) Uani 1 1 d . . . . .
H33A H 0.611268 -0.704033 0.582146 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.496468 -0.718625 0.562334 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.546207 -0.553173 0.570400 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.56444(14) -0.8009(2) 0.48200(7) 0.0278(4) Uani 1 1 d . . . . .
H34A H 0.588550 -0.787930 0.450424 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.492029 -0.817317 0.478720 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.597363 -0.889570 0.497786 0.042 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.4220(13) . ?
Zn1 O2 2.0269(12) . ?
Zn1 O8 2.0477(12) 4_666 ?
Zn1 O9 2.3208(13) 4_666 ?
Zn1 O11 2.0151(12) . ?
Zn1 O12 1.9994(12) . ?
Zn1 C1 2.5531(17) . ?
Zn1 C28 2.5147(17) 4_666 ?
O1 C1 1.265(2) . ?
O2 C1 1.269(2) . ?
O3 C3 1.351(2) . ?
O4 C8 1.215(2) . ?
O5 C12 1.214(2) . ?
O6 C20 1.218(2) . ?
O7 C21 1.209(2) . ?
O8 C28 1.256(2) . ?
O9 C28 1.272(2) . ?
O10 C25 1.352(2) . ?
O11 C29 1.269(2) . ?
O12 C32 1.258(2) . ?
N1 C6 1.448(2) . ?
N1 C8 1.404(2) . ?
N1 C12 1.400(2) . ?
N2 C20 1.401(2) . ?
N2 C21 1.411(2) . ?
N2 C22 1.452(2) . ?
N3 C29 1.298(2) . ?
N3 C30 1.455(2) . ?
N3 C31 1.469(2) . ?
N4 C32 1.308(2) . ?
N4 C33 1.462(2) . ?
N4 C34 1.461(2) . ?
C1 C2 1.490(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.398(2) . ?
C3 C4 1.399(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.378(2) . ?
C8 C9 1.484(2) . ?
C9 C10 1.414(2) . ?
C9 C19 1.374(2) . ?
C10 C11 1.414(2) . ?
C10 C16 1.413(2) . ?
C11 C12 1.488(2) . ?
C11 C13 1.379(2) . ?
C13 C14 1.409(2) . ?
C14 C15 1.377(2) . ?
C15 C16 1.412(2) . ?
C15 C21 1.486(2) . ?
C16 C17 1.412(2) . ?
C17 C18 1.379(2) . ?
C17 C20 1.485(2) . ?
C18 C19 1.404(2) . ?
C22 C23 1.380(2) . ?
C22 C27 1.392(2) . ?
C23 C24 1.400(2) . ?
C24 C25 1.405(2) . ?
C24 C28 1.488(2) . ?
C25 C26 1.394(2) . ?
C26 C27 1.384(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
O1 Zn1 C1 29.31(5) . . ?
O1 Zn1 C28 92.58(5) . 4_666 ?
O2 Zn1 O1 58.70(4) . . ?
O2 Zn1 O8 139.87(5) . 4_666 ?
O2 Zn1 O9 98.62(5) . 4_666 ?
O2 Zn1 C1 29.41(5) . . ?
O2 Zn1 C28 121.39(5) . 4_666 ?
O8 Zn1 O1 88.81(5) 4_666 . ?
O8 Zn1 O9 59.91(4) 4_666 4_666 ?
O8 Zn1 C1 115.63(5) 4_666 . ?
O8 Zn1 C28 29.77(5) 4_666 4_666 ?
O9 Zn1 O1 97.24(4) 4_666 . ?
O9 Zn1 C1 100.01(5) 4_666 . ?
O9 Zn1 C28 30.16(5) 4_666 4_666 ?
O11 Zn1 O1 84.48(5) . . ?
O11 Zn1 O2 101.44(5) . . ?
O11 Zn1 O8 97.69(5) . 4_666 ?
O11 Zn1 O9 157.39(5) . 4_666 ?
O11 Zn1 C1 92.49(5) . . ?
O11 Zn1 C28 127.45(5) . 4_666 ?
O12 Zn1 O1 164.26(5) . . ?
O12 Zn1 O2 106.03(5) . . ?
O12 Zn1 O8 106.68(5) . 4_666 ?
O12 Zn1 O9 88.46(5) . 4_666 ?
O12 Zn1 O11 95.89(5) . . ?
O12 Zn1 C1 135.23(5) . . ?
O12 Zn1 C28 99.53(5) . 4_666 ?
C28 Zn1 C1 109.69(5) 4_666 . ?
C1 O1 Zn1 81.10(10) . . ?
C1 O2 Zn1 98.94(10) . . ?
C28 O8 Zn1 96.18(10) . 4_465 ?
C28 O9 Zn1 83.38(10) . 4_465 ?
C29 O11 Zn1 117.66(11) . . ?
C32 O12 Zn1 128.24(11) . . ?
C8 N1 C6 115.65(13) . . ?
C12 N1 C6 118.97(13) . . ?
C12 N1 C8 125.32(13) . . ?
C20 N2 C21 125.03(13) . . ?
C20 N2 C22 117.94(13) . . ?
C21 N2 C22 116.97(13) . . ?
C29 N3 C30 122.08(16) . . ?
C29 N3 C31 120.22(15) . . ?
C30 N3 C31 117.11(15) . . ?
C32 N4 C33 120.50(15) . . ?
C32 N4 C34 121.84(15) . . ?
C34 N4 C33 117.58(14) . . ?
O1 C1 Zn1 69.59(9) . . ?
O1 C1 O2 121.16(15) . . ?
O1 C1 C2 118.76(15) . . ?
O2 C1 Zn1 51.65(8) . . ?
O2 C1 C2 120.07(15) . . ?
C2 C1 Zn1 171.48(13) . . ?
C3 C2 C1 119.96(15) . . ?
C7 C2 C1 120.62(15) . . ?
C7 C2 C3 119.28(15) . . ?
O3 C3 C2 122.19(15) . . ?
O3 C3 C4 117.82(15) . . ?
C4 C3 C2 119.99(15) . . ?
C5 C4 C3 119.72(16) . . ?
C4 C5 C6 120.25(16) . . ?
C5 C6 N1 119.25(15) . . ?
C7 C6 N1 119.85(14) . . ?
C7 C6 C5 120.60(15) . . ?
C6 C7 C2 120.03(15) . . ?
O4 C8 N1 120.39(15) . . ?
O4 C8 C9 122.55(15) . . ?
N1 C8 C9 117.05(14) . . ?
C10 C9 C8 119.36(14) . . ?
C19 C9 C8 120.07(14) . . ?
C19 C9 C10 120.53(15) . . ?
C11 C10 C9 121.47(15) . . ?
C16 C10 C9 119.12(15) . . ?
C16 C10 C11 119.39(15) . . ?
C10 C11 C12 119.88(14) . . ?
C13 C11 C10 120.33(15) . . ?
C13 C11 C12 119.79(15) . . ?
O5 C12 N1 120.72(15) . . ?
O5 C12 C11 122.75(15) . . ?
N1 C12 C11 116.54(14) . . ?
C11 C13 C14 120.31(15) . . ?
C15 C14 C13 120.10(15) . . ?
C14 C15 C16 120.68(15) . . ?
C14 C15 C21 119.63(15) . . ?
C16 C15 C21 119.68(15) . . ?
C15 C16 C10 119.16(15) . . ?
C17 C16 C10 119.52(15) . . ?
C17 C16 C15 121.31(15) . . ?
C16 C17 C20 120.29(15) . . ?
C18 C17 C16 119.96(15) . . ?
C18 C17 C20 119.75(15) . . ?
C17 C18 C19 120.71(15) . . ?
C9 C19 C18 120.14(15) . . ?
O6 C20 N2 120.76(15) . . ?
O6 C20 C17 122.57(15) . . ?
N2 C20 C17 116.67(14) . . ?
O7 C21 N2 120.76(15) . . ?
O7 C21 C15 122.28(15) . . ?
N2 C21 C15 116.96(14) . . ?
C23 C22 N2 120.57(15) . . ?
C23 C22 C27 120.44(15) . . ?
C27 C22 N2 118.85(14) . . ?
C22 C23 C24 119.78(15) . . ?
C23 C24 C25 119.66(15) . . ?
C23 C24 C28 119.98(15) . . ?
C25 C24 C28 120.20(15) . . ?
O10 C25 C24 121.89(15) . . ?
O10 C25 C26 118.29(15) . . ?
C26 C25 C24 119.82(15) . . ?
C27 C26 C25 119.80(15) . . ?
C26 C27 C22 120.39(16) . . ?
O8 C28 Zn1 54.05(8) . 4_465 ?
O8 C28 O9 120.44(15) . . ?
O8 C28 C24 120.59(15) . . ?
O9 C28 Zn1 66.46(9) . 4_465 ?
O9 C28 C24 118.94(15) . . ?
C24 C28 Zn1 172.98(12) . 4_465 ?
O11 C29 N3 123.36(17) . . ?
O12 C32 N4 122.95(16) . . ?

_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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 1964647'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-11-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C64 H48 Cd2 N4 O24 S4)'
_chemical_formula_sum            'C32 H24 Cd N2 O12 S2'
_chemical_formula_weight         805.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H O N'
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           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.5349(8)
_cell_length_b                   8.6599(6)
_cell_length_c                   26.4575(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.607(6)
_cell_angle_gamma                90
_cell_volume                     3086.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      73.4440
_cell_measurement_theta_min      3.8320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.747
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  34.00   1.00    1.00    --  -40.84  38.00 -30.00   69
  2  ω    -69.00  28.00   1.00    1.00    --  -40.84  57.00  90.00   97
  3  ω   -102.00 -40.00   1.00    1.00    --  -40.84 -77.00-180.00   62
  4  ω     30.00  86.00   1.00    1.00    --  108.54 -77.00 -90.00   56
  5  ω     36.00 118.00   1.00    1.00    --  108.54 -45.00 -60.00   82
  6  ω    109.00 160.00   1.00    1.00    --  108.54  45.00  60.00   51
  7  ω     81.00 178.00   1.00    1.00    --  108.54  30.00 150.00   97
  8  ω    107.00 172.00   1.00    1.00    --  108.54 125.00-150.00   65
  9  ω     33.00  91.00   1.00    1.00    --  108.54 -95.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0604571000
_diffrn_orient_matrix_UB_12      -0.0947408000
_diffrn_orient_matrix_UB_13      0.0415102000
_diffrn_orient_matrix_UB_21      0.0969459000
_diffrn_orient_matrix_UB_22      0.0520817000
_diffrn_orient_matrix_UB_23      -0.0208378000
_diffrn_orient_matrix_UB_31      0.0045961000
_diffrn_orient_matrix_UB_32      0.1413386000
_diffrn_orient_matrix_UB_33      0.0355690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2940
_reflns_number_total             3074
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.434
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.075
_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)+(0.0546P)²+5.4683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C14(H14), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.55607(3) 0.750000 0.01476(10) Uani 1 2 d S T P . .
S1 S 0.38889(5) 0.89385(9) 0.78309(3) 0.02388(17) Uani 1 1 d . . . . .
O2 O 0.40094(15) 0.4369(2) 0.68479(8) 0.0207(4) Uani 1 1 d . . . . .
O5 O 0.22224(15) -0.0577(2) 0.62073(7) 0.0182(4) Uani 1 1 d . . . . .
O1 O 0.56155(14) 0.3871(3) 0.69084(7) 0.0202(4) Uani 1 1 d . . . . .
O6 O 0.38628(16) 0.7359(3) 0.75727(9) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.63430(13) 0.2090(3) 0.62873(7) 0.0210(4) Uani 1 1 d . . . . .
H3 H 0.633651 0.277827 0.649994 0.031 Uiso 1 1 calc GR . . . .
O4 O 0.27730(14) 0.1860(3) 0.47374(7) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.24860(17) 0.0680(3) 0.54777(8) 0.0133(5) Uani 1 1 d . . . . .
C15 C 0.3265(3) 1.0202(4) 0.73710(13) 0.0358(8) Uani 1 1 d . . . . .
H15A H 0.364803 1.029966 0.708582 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.318852 1.120006 0.752056 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.262290 0.978701 0.725938 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.53967(18) 0.1734(3) 0.61068(10) 0.0156(5) Uani 1 1 d . . . . .
C10 C 0.05025(18) 0.0117(3) 0.50936(9) 0.0119(5) Uani 1 1 d . . . . .
C9 C 0.11449(19) 0.0877(3) 0.47854(10) 0.0129(5) Uani 1 1 d . . . . .
C11 C 0.08389(19) -0.0400(3) 0.55850(10) 0.0127(5) Uani 1 1 d . . . . .
C8 C 0.21941(19) 0.1182(3) 0.49844(10) 0.0149(5) Uani 1 1 d . . . . .
C13 C 0.01974(19) -0.1124(3) 0.58811(9) 0.0144(5) Uani 1 1 d . . . . .
H13 H 0.042632 -0.145777 0.620568 0.017 Uiso 1 1 calc R . . . .
C1 C 0.47283(19) 0.3652(3) 0.67004(9) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.36263(18) 0.2162(3) 0.60622(9) 0.0144(5) Uani 1 1 d . . . . .
H7 H 0.308371 0.268981 0.616715 0.017 Uiso 1 1 calc R . . . .
C6 C 0.34878(19) 0.1047(3) 0.56920(10) 0.0143(5) Uani 1 1 d . . . . .
C14 C -0.08024(19) -0.1365(3) 0.56973(10) 0.0151(5) Uani 1 1 d . . . . .
H14 H -0.123153 -0.185144 0.590045 0.018 Uiso 1 1 calc R . . . .
C12 C 0.18890(19) -0.0137(3) 0.57896(9) 0.0134(5) Uani 1 1 d . . . . .
C2 C 0.45847(18) 0.2502(3) 0.62807(9) 0.0136(5) Uani 1 1 d . . . . .
C4 C 0.5247(2) 0.0589(3) 0.57379(11) 0.0173(6) Uani 1 1 d . . . . .
H4 H 0.578570 0.006087 0.562885 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4290(2) 0.0241(3) 0.55340(10) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.418539 -0.053254 0.529099 0.019 Uiso 1 1 calc R . . . .
C16 C 0.2964(2) 0.8826(4) 0.82626(12) 0.0274(7) Uani 1 1 d . . . . .
H16A H 0.236663 0.839846 0.809241 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.283030 0.984089 0.838477 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.319476 0.817631 0.854373 0.041 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.3211(19) 2_656 ?
Cd1 O2 2.3211(19) . ?
Cd1 O1 2.353(2) 2_656 ?
Cd1 O1 2.353(2) . ?
Cd1 O6 2.211(2) 2_656 ?
Cd1 O6 2.211(2) . ?
Cd1 C1 2.681(3) 2_656 ?
Cd1 C1 2.682(3) . ?
S1 O6 1.528(2) . ?
S1 C15 1.787(4) . ?
S1 C16 1.778(3) . ?
O2 C1 1.249(3) . ?
O5 C12 1.214(3) . ?
O1 C1 1.285(3) . ?
O3 C3 1.358(3) . ?
O4 C8 1.219(3) . ?
N1 C8 1.396(3) . ?
N1 C6 1.453(3) . ?
N1 C12 1.402(3) . ?
C3 C2 1.400(4) . ?
C3 C4 1.392(4) . ?
C10 C10 1.416(5) 5_556 ?
C10 C9 1.412(4) . ?
C10 C11 1.408(4) . ?
C9 C8 1.489(3) . ?
C9 C14 1.382(4) 5_556 ?
C11 C13 1.376(4) . ?
C11 C12 1.488(3) . ?
C13 C14 1.408(3) . ?
C1 C2 1.490(4) . ?
C7 C6 1.375(4) . ?
C7 C2 1.399(3) . ?
C6 C5 1.389(4) . ?
C4 C5 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 127.20(10) 2_656 . ?
O2 Cd1 O1 56.33(7) 2_656 2_656 ?
O2 Cd1 O1 90.10(7) 2_656 . ?
O2 Cd1 O1 90.10(7) . 2_656 ?
O2 Cd1 O1 56.33(7) . . ?
O2 Cd1 C1 27.72(8) . . ?
O2 Cd1 C1 27.72(8) 2_656 2_656 ?
O2 Cd1 C1 109.70(8) . 2_656 ?
O2 Cd1 C1 109.70(8) 2_656 . ?
O1 Cd1 O1 103.14(11) . 2_656 ?
O1 Cd1 C1 96.39(8) 2_656 . ?
O1 Cd1 C1 96.39(8) . 2_656 ?
O1 Cd1 C1 28.64(7) 2_656 2_656 ?
O1 Cd1 C1 28.64(7) . . ?
O6 Cd1 O2 127.22(8) 2_656 . ?
O6 Cd1 O2 127.22(8) . 2_656 ?
O6 Cd1 O2 91.22(8) 2_656 2_656 ?
O6 Cd1 O2 91.22(8) . . ?
O6 Cd1 O1 142.21(8) . . ?
O6 Cd1 O1 94.88(8) 2_656 . ?
O6 Cd1 O1 142.21(8) 2_656 2_656 ?
O6 Cd1 O1 94.88(8) . 2_656 ?
O6 Cd1 O6 90.47(12) . 2_656 ?
O6 Cd1 C1 114.10(9) . 2_656 ?
O6 Cd1 C1 114.10(9) 2_656 . ?
O6 Cd1 C1 117.37(8) . . ?
O6 Cd1 C1 117.37(8) 2_656 2_656 ?
C1 Cd1 C1 103.88(11) 2_656 . ?
O6 S1 C15 104.79(15) . . ?
O6 S1 C16 104.53(15) . . ?
C16 S1 C15 98.95(17) . . ?
C1 O2 Cd1 92.42(16) . . ?
C1 O1 Cd1 90.00(16) . . ?
S1 O6 Cd1 133.12(13) . . ?
C8 N1 C6 117.7(2) . . ?
C8 N1 C12 125.5(2) . . ?
C12 N1 C6 116.8(2) . . ?
O3 C3 C2 121.3(2) . . ?
O3 C3 C4 118.4(2) . . ?
C4 C3 C2 120.3(2) . . ?
C9 C10 C10 119.3(3) . 5_556 ?
C11 C10 C10 119.4(3) . 5_556 ?
C11 C10 C9 121.3(2) . . ?
C10 C9 C8 119.9(2) . . ?
C14 C9 C10 120.4(2) 5_556 . ?
C14 C9 C8 119.7(2) 5_556 . ?
C10 C11 C12 119.9(2) . . ?
C13 C11 C10 120.4(2) . . ?
C13 C11 C12 119.7(2) . . ?
O4 C8 N1 120.9(2) . . ?
O4 C8 C9 122.5(2) . . ?
N1 C8 C9 116.7(2) . . ?
C11 C13 C14 120.6(2) . . ?
O2 C1 Cd1 59.86(14) . . ?
O2 C1 O1 121.1(3) . . ?
O2 C1 C2 121.1(2) . . ?
O1 C1 Cd1 61.36(14) . . ?
O1 C1 C2 117.8(2) . . ?
C2 C1 Cd1 176.14(19) . . ?
C6 C7 C2 119.9(2) . . ?
C7 C6 N1 119.2(2) . . ?
C7 C6 C5 120.7(2) . . ?
C5 C6 N1 120.0(2) . . ?
C9 C14 C13 119.9(2) 5_556 . ?
O5 C12 N1 120.7(2) . . ?
O5 C12 C11 122.7(2) . . ?
N1 C12 C11 116.6(2) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C3 119.3(2) . . ?
C7 C2 C1 119.8(2) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.82 1.80 2.523(3) 147.0 . yes
C7 H7 O3 0.93 2.42 3.269(3) 152.5 8_455 yes
C16 H16A O6 0.96 2.39 3.314(4) 160.7 7_566 yes
C16 H16B O2 0.96 2.60 3.084(4) 111.7 7_566 yes
C16 H16B O3 0.96 2.37 3.174(4) 141.2 2_666 yes
C16 H16C O5 0.96 2.43 3.165(4) 133.4 7_556 yes

_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 4.098
_oxdiff_exptl_absorpt_empirical_full_min 0.702
