# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_170315-38_sq
_database_code_depnum_ccdc_archive 'CCDC 1959055'
loop_
_audit_author_name
_audit_author_address
'Jian-Hua Qin'
;luoyang normal university
China
;
_audit_update_record             
;
2019-10-13 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2017-06-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H20 O16 Zn3'
_chemical_formula_sum            'C44 H20 O16 Zn3'
_chemical_formula_weight         1000.71
_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'
O O 0.0106 0.0060 '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                   9.6166(4)
_cell_length_b                   14.4465(6)
_cell_length_c                   20.4967(10)
_cell_angle_alpha                106.767(4)
_cell_angle_beta                 98.427(4)
_cell_angle_gamma                101.203(4)
_cell_volume                     2611.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2820
_cell_measurement_theta_min      3.9210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (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    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19104
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.467
_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 0.969
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  75.00   1.00   23.32    --   13.55  38.00 -30.00   80
  2  ω     23.00  50.00   1.00   23.32    --   13.55  57.00-150.00   27
  3  ω    -54.00  40.00   1.00   23.32    --   13.55 -77.00  30.00   94
  4  ω    -14.00  21.00   1.00   23.32    --  -12.53 -99.00 -30.00   35
  5  ω     -2.00  81.00   1.00   23.32    --   13.55  57.00 150.00   83
  6  ω    -81.00 -35.00   1.00   23.32    --  -12.53-178.00 120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028672000
_diffrn_orient_matrix_UB_12      -0.0330183000
_diffrn_orient_matrix_UB_13      -0.0336327000
_diffrn_orient_matrix_UB_21      0.0026429000
_diffrn_orient_matrix_UB_22      -0.0391887000
_diffrn_orient_matrix_UB_23      0.0141320000
_diffrn_orient_matrix_UB_31      -0.0769042000
_diffrn_orient_matrix_UB_32      -0.0133595000
_diffrn_orient_matrix_UB_33      -0.0062543000
_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                7348
_reflns_number_total             9346
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.042
_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)+(0.0666P)²+4.3248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C32(0.5) H32(0.5) C32A(0.5) H32A(0.5) C33(0.5) H33(0.5) C33A(0.5)
 H33A(0.5) C35(0.5) H35(0.5) C35A(0.5) H35A(0.5) C36(0.5) H36(0.5) C36A(0.5)
 H36A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C25(H25), C27(H27), C29(H29), C32(H32), C32A(H32A),
 C33(H33), C33A(H33A), C35(H35), C35A(H35A), C36(H36), C36A(H36A), C38(H38),
 C40(H40), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.47848(5) 1.00526(3) 0.24944(2) 0.02194(14) Uani 1 1 d . . . . .
Zn2 Zn -0.40597(5) 0.18838(3) -0.10614(2) 0.02559(15) Uani 1 1 d . . . . .
Zn3 Zn -0.45273(5) 0.19728(3) 0.39249(2) 0.02361(14) Uani 1 1 d . . . . .
O1 O 0.3201(3) 1.0049(2) 0.29999(16) 0.0344(7) Uani 1 1 d . . . . .
O2 O 0.3300(3) 1.1527(2) 0.37685(15) 0.0317(7) Uani 1 1 d . . . . .
O3 O -0.1743(4) 1.2056(2) 0.4013(2) 0.0542(10) Uani 1 1 d . . . . .
O4 O -0.3686(3) 1.0812(2) 0.34950(14) 0.0266(6) Uani 1 1 d . . . . .
O5 O -0.3538(4) 0.2843(2) -0.01024(15) 0.0391(8) Uani 1 1 d . . . . .
O6 O -0.4078(6) 0.1434(3) 0.01090(19) 0.0796(15) Uani 1 1 d . . . . .
O7 O -0.5148(3) 0.1472(2) 0.23939(15) 0.0291(7) Uani 1 1 d . . . . .
O8 O -0.4179(3) 0.2834(2) 0.33273(15) 0.0322(7) Uani 1 1 d . . . . .
O9 O 0.6244(3) 0.8556(2) 0.12149(16) 0.0357(7) Uani 1 1 d . . . . .
O10 O 0.6308(3) 1.0050(2) 0.19431(16) 0.0333(7) Uani 1 1 d . . . . .
O11 O 1.1256(4) 0.8021(2) 0.0997(2) 0.0634(12) Uani 1 1 d . . . . .
O12 O 1.3190(3) 0.9278(2) 0.14527(15) 0.0290(7) Uani 1 1 d . . . . .
O13 O 1.3691(4) 1.7268(2) 0.16582(15) 0.0357(8) Uani 1 1 d . . . . .
O14 O 1.4677(3) 1.8631(2) 0.25791(15) 0.0299(7) Uani 1 1 d . . . . .
O15 O 1.4393(4) 1.8528(2) 0.49679(17) 0.0535(10) Uani 1 1 d . . . . .
O16 O 1.3948(4) 1.7060(2) 0.51101(15) 0.0412(8) Uani 1 1 d . . . . .
C1 C 0.2648(4) 1.0655(3) 0.3380(2) 0.0249(9) Uani 1 1 d . . . . .
C2 C 0.1063(4) 1.0266(3) 0.3357(2) 0.0210(8) Uani 1 1 d . . . . .
C3 C 0.0158(4) 1.0888(3) 0.3548(2) 0.0244(9) Uani 1 1 d . . . . .
H3 H 0.0533 1.1576 0.3723 0.029 Uiso 1 1 calc R . . . .
C4 C -0.1316(4) 1.0480(3) 0.3476(2) 0.0223(9) Uani 1 1 d . . . . .
C5 C -0.1870(4) 0.9445(3) 0.3220(2) 0.0223(8) Uani 1 1 d . . . . .
H5 H -0.2854 0.9174 0.3173 0.027 Uiso 1 1 calc R . . . .
C6 C -0.0965(4) 0.8812(3) 0.3034(2) 0.0239(9) Uani 1 1 d . . . . .
C7 C 0.0492(4) 0.9237(3) 0.3105(2) 0.0247(9) Uani 1 1 d . . . . .
H7 H 0.1107 0.8823 0.2981 0.030 Uiso 1 1 calc R . . . .
C8 C -0.2290(5) 1.1177(3) 0.3676(2) 0.0282(9) Uani 1 1 d . . . . .
C9 C -0.1531(5) 0.7708(3) 0.2761(2) 0.0282(9) Uani 1 1 d . . . . .
C10 C -0.0891(7) 0.7127(4) 0.2294(3) 0.0550(15) Uani 1 1 d . . . . .
H10 H -0.0122 0.7435 0.2140 0.066 Uiso 1 1 calc R . . . .
C11 C -0.1374(7) 0.6093(4) 0.2049(3) 0.0561(15) Uani 1 1 d . . . . .
H11 H -0.0926 0.5721 0.1733 0.067 Uiso 1 1 calc R . . . .
C12 C -0.2522(5) 0.5603(3) 0.2270(2) 0.0282(10) Uani 1 1 d . . . . .
C13 C -0.3189(6) 0.6198(4) 0.2718(3) 0.0458(13) Uani 1 1 d . . . . .
H13 H -0.3971 0.5898 0.2867 0.055 Uiso 1 1 calc R . . . .
C14 C -0.2721(6) 0.7221(4) 0.2945(3) 0.0462(13) Uani 1 1 d . . . . .
H14 H -0.3218 0.7596 0.3230 0.055 Uiso 1 1 calc R . . . .
C15 C -0.3045(5) 0.4499(3) 0.2012(2) 0.0271(9) Uani 1 1 d . . . . .
C16 C -0.3127(5) 0.3960(3) 0.1312(2) 0.0309(10) Uani 1 1 d . . . . .
H16 H -0.2864 0.4297 0.1007 0.037 Uiso 1 1 calc R . . . .
C17 C -0.3599(5) 0.2927(3) 0.1072(2) 0.0316(10) Uani 1 1 d . . . . .
C18 C -0.4006(5) 0.2418(3) 0.1521(2) 0.0277(9) Uani 1 1 d . . . . .
H18 H -0.4305 0.1724 0.1358 0.033 Uiso 1 1 calc R . . . .
C19 C -0.3970(4) 0.2935(3) 0.2208(2) 0.0232(9) Uani 1 1 d . . . . .
C20 C -0.3473(4) 0.3970(3) 0.2451(2) 0.0265(9) Uani 1 1 d . . . . .
H20 H -0.3424 0.4317 0.2916 0.032 Uiso 1 1 calc R . . . .
C21 C -0.3746(6) 0.2353(4) 0.0306(2) 0.0415(12) Uani 1 1 d . . . . .
C22 C -0.4469(4) 0.2361(3) 0.2676(2) 0.0234(9) Uani 1 1 d . . . . .
C23 C 0.6885(4) 0.9438(3) 0.1585(2) 0.0233(9) Uani 1 1 d . . . . .
C24 C 0.8466(4) 0.9827(3) 0.1606(2) 0.0253(9) Uani 1 1 d . . . . .
C25 C 0.9026(5) 1.0861(3) 0.1847(2) 0.0270(9) Uani 1 1 d . . . . .
H25 H 0.8413 1.1279 0.1962 0.032 Uiso 1 1 calc R . . . .
C26 C 1.0495(5) 1.1271(3) 0.1914(2) 0.0255(9) Uani 1 1 d . . . . .
C27 C 1.1397(5) 1.0635(3) 0.1747(2) 0.0248(9) Uani 1 1 d . . . . .
H27 H 1.2383 1.0903 0.1798 0.030 Uiso 1 1 calc R . . . .
C28 C 1.0849(4) 0.9602(3) 0.1503(2) 0.0223(9) Uani 1 1 d . . . . .
C29 C 0.9373(4) 0.9200(3) 0.1427(2) 0.0253(9) Uani 1 1 d . . . . .
H29 H 0.8996 0.8511 0.1256 0.030 Uiso 1 1 calc R . . . .
C30 C 1.1781(5) 0.8909(3) 0.1302(2) 0.0288(10) Uani 1 1 d . . . . .
C31 C 1.1063(4) 1.2380(3) 0.2185(2) 0.0266(9) Uani 1 1 d . . . . .
C32 C 1.2287(8) 1.2830(6) 0.2681(4) 0.0242(18) Uani 0.5 1 d . . P A 1
H32 H 1.2771 1.2437 0.2870 0.029 Uiso 0.5 1 calc R . P A 1
C32A C 1.2290(11) 1.2841(7) 0.1988(6) 0.045(2) Uani 0.5 1 d . . P A 2
H32A H 1.2771 1.2455 0.1699 0.054 Uiso 0.5 1 calc R . P A 2
C33 C 1.2848(9) 1.3847(6) 0.2919(4) 0.0260(18) Uani 0.5 1 d . . P A 1
H33 H 1.3725 1.4119 0.3244 0.031 Uiso 0.5 1 calc R . P A 1
C33A C 1.2774(11) 1.3870(7) 0.2225(5) 0.045(3) Uani 0.5 1 d . . P A 2
H33A H 1.3554 1.4167 0.2073 0.054 Uiso 0.5 1 calc R . P A 2
C34 C 1.2134(5) 1.4475(3) 0.2684(2) 0.0289(10) Uani 1 1 d . . . . .
C35 C 1.0866(9) 1.4036(6) 0.2154(5) 0.033(2) Uani 0.5 1 d . . P A 1
H35 H 1.0389 1.4434 0.1969 0.040 Uiso 0.5 1 calc R . P A 1
C35A C 1.0942(12) 1.3998(7) 0.2913(6) 0.048(3) Uani 0.5 1 d . . P A 2
H35A H 1.0499 1.4380 0.3226 0.058 Uiso 0.5 1 calc R . P A 2
C36 C 1.0327(9) 1.3003(6) 0.1909(5) 0.033(2) Uani 0.5 1 d . . P A 1
H36 H 0.9483 1.2715 0.1563 0.040 Uiso 0.5 1 calc R . P A 1
C36A C 1.0453(11) 1.2980(7) 0.2671(6) 0.045(3) Uani 0.5 1 d . . P A 2
H36A H 0.9695 1.2679 0.2834 0.053 Uiso 0.5 1 calc R . P A 2
C37 C 1.2724(5) 1.5574(3) 0.2956(2) 0.0294(10) Uani 1 1 d . . . . .
C38 C 1.3007(5) 1.6131(3) 0.2523(2) 0.0296(10) Uani 1 1 d . . . . .
H38 H 1.2787 1.5812 0.2042 0.035 Uiso 1 1 calc R . . . .
C39 C 1.3611(5) 1.7154(3) 0.2784(2) 0.0265(9) Uani 1 1 d . . . . .
C40 C 1.3902(4) 1.7642(3) 0.3500(2) 0.0268(9) Uani 1 1 d . . . . .
H40 H 1.4270 1.8331 0.3679 0.032 Uiso 1 1 calc R . . . .
C41 C 1.3641(5) 1.7099(3) 0.3947(2) 0.0329(10) Uani 1 1 d . . . . .
C42 C 1.3062(5) 1.6074(3) 0.3676(2) 0.0359(11) Uani 1 1 d . . . . .
H42 H 1.2894 1.5713 0.3978 0.043 Uiso 1 1 calc R . . . .
C43 C 1.4013(5) 1.7734(3) 0.2303(2) 0.0260(9) Uani 1 1 d . . . . .
C44 C 1.4027(5) 1.7606(4) 0.4727(2) 0.0349(11) Uani 1 1 d . . . . .


_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 1.964(3) . ?
Zn1 O4 2.183(3) 1_655 ?
Zn1 O7 2.109(3) 1_665 ?
Zn1 O10 1.977(3) . ?
Zn1 O12 2.271(3) 1_455 ?
Zn1 O14 2.095(3) 1_445 ?
Zn2 O5 1.976(3) . ?
Zn2 O9 2.021(3) 2_565 ?
Zn2 O12 2.031(3) 2_665 ?
Zn2 O13 1.986(3) 2_675 ?
Zn3 O2 2.011(3) 1_445 ?
Zn3 O4 2.031(3) 1_545 ?
Zn3 O8 2.000(3) . ?
Zn3 O16 1.989(3) 2_676 ?
Zn3 C44 2.600(4) 2_676 ?
O1 C1 1.251(5) . ?
O2 Zn3 2.011(3) 1_665 ?
O2 C1 1.258(5) . ?
O3 C8 1.222(5) . ?
O4 Zn1 2.183(3) 1_455 ?
O4 Zn3 2.032(3) 1_565 ?
O4 C8 1.298(5) . ?
O5 C21 1.257(6) . ?
O6 C21 1.231(6) . ?
O7 Zn1 2.109(3) 1_445 ?
O7 C22 1.244(5) . ?
O8 C22 1.271(5) . ?
O9 Zn2 2.021(3) 2_565 ?
O9 C23 1.257(5) . ?
O10 C23 1.250(5) . ?
O11 C30 1.218(5) . ?
O12 Zn1 2.271(3) 1_655 ?
O12 Zn2 2.031(3) 2_665 ?
O12 C30 1.310(5) . ?
O13 Zn2 1.986(3) 2_675 ?
O13 C43 1.258(5) . ?
O14 Zn1 2.095(3) 1_665 ?
O14 C43 1.247(5) . ?
O15 C44 1.237(6) . ?
O16 Zn3 1.989(3) 2_676 ?
O16 C44 1.263(5) . ?
C1 C2 1.507(5) . ?
C2 C3 1.384(6) . ?
C2 C7 1.392(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C4 C5 1.398(5) . ?
C4 C8 1.517(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(6) . ?
C6 C7 1.384(5) . ?
C6 C9 1.487(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.382(7) . ?
C9 C14 1.382(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(7) . ?
C12 C13 1.388(6) . ?
C12 C15 1.483(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(6) . ?
C15 C20 1.395(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C17 C18 1.387(6) . ?
C17 C21 1.519(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C19 C20 1.391(5) . ?
C19 C22 1.509(5) . ?
C20 H20 0.9300 . ?
C23 C24 1.504(6) . ?
C24 C25 1.396(5) . ?
C24 C29 1.389(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(6) . ?
C26 C27 1.389(6) . ?
C26 C31 1.494(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(5) . ?
C28 C29 1.392(6) . ?
C28 C30 1.481(6) . ?
C29 H29 0.9300 . ?
C31 C32 1.346(9) . ?
C31 C32A 1.411(11) . ?
C31 C36 1.434(9) . ?
C31 C36A 1.399(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.382(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(9) . ?
C33A H33A 0.9300 . ?
C33A C34 1.390(11) . ?
C34 C35 1.407(9) . ?
C34 C35A 1.431(11) . ?
C34 C37 1.483(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(11) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.368(13) . ?
C36 H36 0.9300 . ?
C36A H36A 0.9300 . ?
C37 C38 1.381(6) . ?
C37 C42 1.400(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(5) . ?
C39 C40 1.392(6) . ?
C39 C43 1.512(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(6) . ?
C41 C42 1.387(6) . ?
C41 C44 1.508(6) . ?
C42 H42 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
O1 Zn1 O4 88.47(12) . 1_655 ?
O1 Zn1 O7 95.33(12) . 1_665 ?
O1 Zn1 O10 177.12(13) . . ?
O1 Zn1 O12 91.47(12) . 1_455 ?
O1 Zn1 O14 84.29(12) . 1_445 ?
O4 Zn1 O12 179.41(10) 1_655 1_455 ?
O7 Zn1 O4 87.53(11) 1_665 1_655 ?
O7 Zn1 O12 91.90(10) 1_665 1_455 ?
O10 Zn1 O4 94.20(12) . 1_655 ?
O10 Zn1 O7 83.70(12) . 1_665 ?
O10 Zn1 O12 85.85(12) . 1_455 ?
O10 Zn1 O14 96.62(12) . 1_445 ?
O14 Zn1 O4 93.59(11) 1_445 1_655 ?
O14 Zn1 O7 178.81(11) 1_445 1_665 ?
O14 Zn1 O12 86.99(11) 1_445 1_455 ?
O5 Zn2 O9 101.70(13) . 2_565 ?
O5 Zn2 O12 127.70(13) . 2_665 ?
O5 Zn2 O13 104.19(12) . 2_675 ?
O9 Zn2 O12 111.85(12) 2_565 2_665 ?
O13 Zn2 O9 105.43(13) 2_675 2_565 ?
O13 Zn2 O12 104.03(12) 2_675 2_665 ?
O2 Zn3 O4 110.90(11) 1_445 1_545 ?
O2 Zn3 C44 95.89(13) 1_445 2_676 ?
O4 Zn3 C44 109.68(13) 1_545 2_676 ?
O8 Zn3 O2 104.90(12) . 1_445 ?
O8 Zn3 O4 102.96(12) . 1_545 ?
O8 Zn3 C44 131.52(14) . 2_676 ?
O16 Zn3 O2 103.48(13) 2_676 1_445 ?
O16 Zn3 O4 128.67(13) 2_676 1_545 ?
O16 Zn3 O8 103.62(12) 2_676 . ?
O16 Zn3 C44 28.12(14) 2_676 2_676 ?
C1 O1 Zn1 139.4(3) . . ?
C1 O2 Zn3 119.6(3) . 1_665 ?
Zn3 O4 Zn1 102.13(12) 1_565 1_455 ?
C8 O4 Zn1 133.9(3) . 1_455 ?
C8 O4 Zn3 104.8(2) . 1_565 ?
C21 O5 Zn2 107.6(3) . . ?
C22 O7 Zn1 140.7(3) . 1_445 ?
C22 O8 Zn3 114.5(3) . . ?
C23 O9 Zn2 119.0(3) . 2_565 ?
C23 O10 Zn1 138.8(3) . . ?
Zn2 O12 Zn1 99.71(12) 2_665 1_655 ?
C30 O12 Zn1 131.2(3) . 1_655 ?
C30 O12 Zn2 106.2(2) . 2_665 ?
C43 O13 Zn2 114.8(3) . 2_675 ?
C43 O14 Zn1 142.9(3) . 1_665 ?
C44 O16 Zn3 104.0(3) . 2_676 ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 114.9(3) . . ?
O2 C1 C2 119.4(4) . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 C7 119.5(4) . . ?
C7 C2 C1 117.6(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 C8 118.9(3) . . ?
C5 C4 C8 121.3(4) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C9 121.7(4) . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 C9 120.1(4) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 H7 119.1 . . ?
O3 C8 O4 122.0(4) . . ?
O3 C8 C4 119.4(4) . . ?
O4 C8 C4 118.5(4) . . ?
C10 C9 C6 120.3(4) . . ?
C10 C9 C14 117.2(4) . . ?
C14 C9 C6 122.4(4) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C15 121.4(4) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C15 121.6(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.9(5) . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C12 120.3(4) . . ?
C20 C15 C12 121.4(4) . . ?
C20 C15 C16 118.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C21 120.0(4) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 C21 119.8(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 C22 119.2(4) . . ?
C20 C19 C22 121.7(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.5(4) . . ?
C19 C20 H20 119.2 . . ?
O5 C21 C17 118.1(4) . . ?
O6 C21 O5 122.7(4) . . ?
O6 C21 C17 119.2(4) . . ?
O7 C22 O8 125.4(4) . . ?
O7 C22 C19 117.5(4) . . ?
O8 C22 C19 117.1(3) . . ?
O9 C23 C24 119.5(4) . . ?
O10 C23 O9 125.1(4) . . ?
O10 C23 C24 115.4(3) . . ?
C25 C24 C23 117.5(4) . . ?
C29 C24 C23 122.4(4) . . ?
C29 C24 C25 120.0(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C31 119.0(4) . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 C31 122.0(4) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C30 122.1(4) . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 C30 118.4(3) . . ?
C24 C29 C28 119.9(4) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O11 C30 O12 120.7(4) . . ?
O11 C30 C28 121.1(4) . . ?
O12 C30 C28 118.2(4) . . ?
C32 C31 C26 121.9(5) . . ?
C32 C31 C36 117.6(5) . . ?
C32A C31 C26 120.4(5) . . ?
C36 C31 C26 120.5(5) . . ?
C36A C31 C26 121.2(5) . . ?
C36A C31 C32A 118.3(6) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.5(7) . . ?
C33 C32 H32 118.7 . . ?
C31 C32A H32A 120.2 . . ?
C33A C32A C31 119.7(9) . . ?
C33A C32A H32A 120.2 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(7) . . ?
C34 C33 H33 119.3 . . ?
C32A C33A H33A 118.9 . . ?
C32A C33A C34 122.2(9) . . ?
C34 C33A H33A 118.9 . . ?
C33 C34 C35 117.9(5) . . ?
C33 C34 C37 121.1(5) . . ?
C33A C34 C35A 117.7(6) . . ?
C33A C34 C37 120.9(5) . . ?
C35 C34 C37 120.9(5) . . ?
C35A C34 C37 121.3(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35A H35A 120.0 . . ?
C36A C35A C34 120.0(8) . . ?
C36A C35A H35A 120.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C31 C36A H36A 119.1 . . ?
C35A C36A C31 121.8(8) . . ?
C35A C36A H36A 119.1 . . ?
C38 C37 C34 122.2(4) . . ?
C38 C37 C42 117.9(4) . . ?
C42 C37 C34 119.9(4) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.8(4) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 C43 120.8(4) . . ?
C40 C39 C43 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 C44 120.6(4) . . ?
C42 C41 C44 119.6(4) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(4) . . ?
C41 C42 H42 119.4 . . ?
O13 C43 C39 117.5(4) . . ?
O14 C43 O13 125.1(4) . . ?
O14 C43 C39 117.3(4) . . ?
O15 C44 O16 122.6(4) . . ?
O15 C44 C41 119.6(4) . . ?
O16 C44 C41 117.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.775
