# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_21EH057_AMB-394
_database_code_depnum_ccdc_archive 'CCDC 2099646'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H32 O4 Zn4'
_chemical_formula_sum            'C28 H32 O4 Zn4'
_chemical_formula_weight         694.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.63748(12)
_cell_length_b                   16.05559(14)
_cell_length_c                   13.67121(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.1859(8)
_cell_angle_gamma                90
_cell_volume                     2993.40(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    39317
_cell_measurement_theta_min      4.205
_cell_measurement_theta_max      79.053

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1217
1 0 1 0.0733
-1 0 -1 0.0733
0 1 1 0.0898
-1 1 1 0.0727
-1 1 0 0.0983
1 0 -1 0.0204
-1 0 1 0.0204
0 1 -1 0.0882
8 3 -2 0.0471
-5 -5 -5 0.0807
4 -3 -8 0.0241
4 1 -8 0.0264
7 3 -5 0.0277
0 -10 -1 0.0418

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 0.9998 -0.0002 0.0583 -0.0239 -0.0724
1.0002 -0.0005 0.9989 0.1182 -0.0267 0.1041
-1.0002 0.0005 -0.9989 -0.1182 0.0267 -0.1041
0.001 1.0002 0.9992 0.1402 0.0387 -0.027
-0.9987 1.0011 0.9998 0.1039 0.1281 -0.0857
-0.9992 1.0007 0.0003 0.022 0.0654 -0.1311
0.9992 -0.0012 -1 -0.0455 -0.1519 0.0134
-0.9992 0.0012 1 0.0455 0.1519 -0.0134
0 0.9995 -0.9997 -0.0236 -0.0865 -0.1178
8.3213 2.9163 -1.7684 0.3285 -0.9237 0.1973
-5.4653 -5.2473 -5.3442 -0.9428 0.278 -0.1839
3.8296 -2.7471 -7.6673 -0.6485 -0.7575 0.0756
3.7521 0.9278 -8.0128 -0.4653 -0.8597 -0.2107
7.0853 2.7554 -4.8024 0.0257 -0.9997 -0.0014
0.4227 -10.2887 -1.3488 -0.6951 0.1227 0.7084


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.45441
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.861
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.608

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.036442
_diffrn_orient_matrix_ub_12      0.0583224
_diffrn_orient_matrix_ub_13      0.0818846
_diffrn_orient_matrix_ub_21      -0.0893246
_diffrn_orient_matrix_ub_22      -0.0238177
_diffrn_orient_matrix_ub_23      0.062709
_diffrn_orient_matrix_ub_31      0.058735
_diffrn_orient_matrix_ub_32      -0.0723889
_diffrn_orient_matrix_ub_33      0.0454146
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_number            76825
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.233
_diffrn_reflns_theta_max         72.792
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5939
_reflns_number_gt                5704
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  14.00   0.50    0.50    --  -21.00  91.00 -85.00  128
  2  ω     -6.00  20.00   0.50    0.50    --   47.91 -91.00 160.00   52
  3  ω     31.00  77.00   0.50    0.50    --   47.91 -91.00 160.00   92
  4  ω     78.00 103.00   0.50    2.50    --  113.25 -91.00 160.00   50
  5  ω    -87.00 -10.00   0.50    0.50    --  -21.00 -45.00  30.00  154
  6  ω    -25.00  51.00   0.50    0.50    --  -21.00  57.00  90.00  152
  7  ω      3.00  31.00   0.50    0.50    --   32.00  93.00 -92.83   56
  8  ω      8.00  40.00   0.50    0.50    --   32.00  79.00 171.24   64
  9  ω     13.00  38.00   0.50    0.50    --   40.00  87.00  -7.83   50
 10  ω     13.00  40.00   0.50    0.50    --   40.00  89.00  70.94   54
 11  ω     15.00  41.00   0.50    0.50    --   44.00  91.00  33.49   52
 12  ω     15.00  40.00   0.50    0.50    --   44.00  91.00-143.51   50
 13  ω     36.00  96.00   0.50    0.50    --   47.91-125.00-180.00  120
 14  ω     34.00  96.00   0.50    0.50    --   47.91-125.00  60.00  124
 15  ω     33.00  58.00   0.50    0.50    --   52.00  74.00-177.57   50
 16  ω     84.00 122.00   0.50    0.50    --   52.00  74.00-177.57   76
 17  ω     37.00  84.00   0.50    0.50    --   60.00  77.00 102.61   94
 18  ω     41.00  66.00   0.50    0.50    --   60.00  75.00 -97.46   50
 19  ω    105.00 131.00   0.50    0.50    --   60.00  77.00-179.83   52
 20  ω     38.00  83.00   0.50    0.50    --   60.00  76.00  52.41   90
 21  ω     37.00  67.00   0.50    0.50    --   60.00  77.00-179.83   60
 22  ω     42.00  74.00   0.50    0.50    --   64.00  77.00  94.56   64
 23  ω     41.00  91.00   0.50    0.50    --   64.00  77.00 129.89  100
 24  ω    111.00 137.00   0.50    0.50    --   64.00  77.00  94.56   52
 25  ω     45.00  77.00   0.50    0.50    --   64.00  75.00 -20.05   64
 26  ω     90.00 116.00   0.50    0.50    --   64.00  77.00-120.65   52
 27  ω     41.00  67.00   0.50    0.50    --   64.00  77.00-120.65   52
 28  ω     45.00 106.00   0.50    0.50    --   68.00  77.00 -55.06  122
 29  ω     46.00  77.00   0.50    0.50    --   68.00  76.00-177.57   62
 30  ω     45.00  80.00   0.50    0.50    --   68.00  77.00 -91.02   70
 31  ω     46.00  71.00   0.50    0.50    --   68.00  76.00   3.75   50
 32  ω     48.00  98.00   0.50    0.50    --   68.00  75.00  55.20  100
 33  ω     51.00  97.00   0.50    0.50    --   68.00  74.00  14.38   92
 34  ω    100.00 127.00   0.50    0.50    --   68.00  75.00  55.20   54
 35  ω     46.00  81.00   0.50    0.50    --   68.00  77.00-162.48   70
 36  ω     67.00 125.00   0.50    0.50    --   76.00  39.00 119.85  116
 37  ω     65.00  91.00   0.50    0.50    --   80.00  57.00-102.49   52
 38  ω     71.00  97.00   0.50    2.50    --   88.00  63.00-109.62   52
 39  ω     72.00  98.00   0.50    2.50    --   88.00  64.00 -37.51   52
 40  ω     77.00 115.00   0.50    2.50    --   92.00  56.00  -7.83   76
 41  ω     72.00 161.00   0.50    2.50    --   92.00  70.00 147.72  178
 42  ω     76.00 110.00   0.50    2.50    --   96.00  70.00 -76.41   68
 43  ω     86.00 139.00   0.50    2.50    --  100.00  53.00  42.15  106
 44  ω     97.00 152.00   0.50    2.50    --  113.25  61.00-150.00  110
 45  ω     56.00 105.00   0.50    2.50    --  113.25 -94.00  30.00   98
 46  ω     91.00 176.00   0.50    2.50    --  113.25  77.00-120.00  170
 47  ω     76.00 102.00   0.50    2.50    --  113.25 -94.00-150.00   52
 48  ω     42.00  67.00   0.50    2.50    --  113.25 -94.00-150.00   50
 49  ω    128.00 177.00   0.50    2.50    --  113.25  77.00-150.00   98
 50  ω     91.00 118.00   0.50    2.50    --  113.25  77.00-150.00   54
 51  ω     85.00 111.00   0.50    2.50    --  113.25-125.00 150.00   52
 52  ω     97.00 177.00   0.50    2.50    --  113.25  61.00  60.00  160
 53  ω     80.00 106.00   0.50    2.50    --  113.25 -94.00  60.00   52
 54  ω     42.00  74.00   0.50    2.50    --  113.25 -94.00  60.00   64
 55  ω    101.00 164.00   0.50    2.50    --  113.25  30.00 150.00  126
 56  ω     43.00  93.00   0.50    2.50    --  113.25 -77.00 -30.00  100
 57  ω     93.00 171.00   0.50    2.50    --  113.25  77.00 -60.00  156
 58  ω     98.00 130.00   0.50    2.50    --  113.25  61.00  90.00   64
 59  ω     46.00  74.00   0.50    2.50    --  113.25-125.00 150.00   56
 60  ω     91.00 143.00   0.50    2.50    --  113.25  77.00  60.00  104
 61  ω    101.00 132.00   0.50    2.50    --  113.25  45.00 150.00   62
 62  ω    142.00 171.00   0.50    2.50    --  113.25  77.00-180.00   58
 63  ω    147.00 174.00   0.50    2.50    --  113.25  77.00 150.00   54
 64  ω     92.00 130.00   0.50    2.50    --  113.25  77.00-180.00   76
 65  ω     42.00  67.00   0.50    2.50    --  113.25 -61.00-180.00   50
 66  ω     92.00 176.00   0.50    2.50    --  113.25  77.00  90.00  168
 67  ω    129.00 155.00   0.50    2.50    --  113.25  61.00-120.00   52
 68  ω     99.00 126.00   0.50    2.50    --  113.25  61.00-120.00   54
 69  ω    141.00 167.00   0.50    2.50    --  113.25  61.00 -60.00   52
 70  ω    100.00 128.00   0.50    2.50    --  113.25  61.00 -60.00   56
 71  ω     48.00 106.00   0.50    2.50    --  113.25 -99.00 142.03  116
 72  ω    118.00 177.00   0.50    2.50    --  113.25  45.00 -90.00  118
 73  ω    152.00 177.00   0.50    2.50    --  113.25  77.00  30.00   50
 74  ω     93.00 140.00   0.50    2.50    --  113.25  77.00  30.00   94
 75  ω     74.00 105.00   0.50    2.50    --  113.25 -94.00 -30.00   62
 76  ω     91.00 168.00   0.50    2.50    --  113.25  77.00 -30.00  154
 77  ω    130.00 174.00   0.50    2.50    --  113.25  73.00 143.10   88
 78  ω     95.00 122.00   0.50    2.50    --  113.25  73.00 143.10   54
 79  ω     46.00  97.00   0.50    2.50    --  113.25 -77.00  60.00  102
 80  ω    130.00 172.00   0.50    2.50    --  113.25  61.00  30.00   84
 81  ω     42.00  67.00   0.50    2.50    --  113.25 -61.00-150.00   50
 82  ω     44.00  71.00   0.50    2.50    --  113.25 -94.00 -30.00   54
 83  ω     76.00 105.00   0.50    2.50    --  113.25 -94.00-120.00   58
 84  ω     99.00 125.00   0.50    2.50    --  113.25  61.00  30.00   52
 85  ω     97.00 165.00   0.50    2.50    --  113.25  61.00-180.00  136
 86  ω     81.00 106.00   0.50    2.50    --  113.25 -94.00 -60.00   50
 87  ω     43.00  68.00   0.50    2.50    --  113.25 -94.00 -60.00   50
 88  ω    139.00 171.00   0.50    2.50    --  113.25  61.00 -30.00   64
 89  ω     97.00 171.00   0.50    2.50    --  113.25  61.00   0.00  148
 90  ω     92.00 118.00   0.50    2.50    --  113.25  77.00 150.00   52
 91  ω    102.00 132.00   0.50    2.50    --  113.25  61.00 -30.00   60
 92  ω     42.00  97.00   0.50    2.50    --  113.25 -77.00 150.00  110
 93  ω    115.00 141.00   0.50    2.50    --  113.25 125.00  60.00   52
 94  ω     48.00  99.00   0.50    2.50    --  113.25 -94.00 -90.00  102
 95  ω     42.00  68.00   0.50    2.50    --  113.25 -94.00-120.00   52
 96  ω    130.00 162.00   0.50    2.50    --  113.25  91.00 -85.00   64
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+10.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5939
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.084
_olex2_refinement_description    
;
        1. Twinned data refinement
 Scales: 0.8222(16)
 0.1778(16)
        2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C17(H17), C21(H21), C6(H6), C19(H19), C24(H24), C25(H25), C18(H18),
 C26(H26), C13(H13), C27(H27), C3(H3), C11(H11), C28(H28), C5(H5), C4(H4),
 C14(H14), C10(H10), C20(H20), C12(H12)
        3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0496 0.0323 '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'

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 0.62892(7) 0.69256(4) 0.25430(7) 0.0488(2) Uani 1 1 d . . . . .
Zn3 Zn 0.75688(7) 0.55665(4) 0.34870(6) 0.0481(2) Uani 1 1 d . . . . .
Zn4 Zn 0.84760(6) 0.69268(4) 0.22118(7) 0.0486(2) Uani 1 1 d . . . . .
Zn2 Zn 0.72325(8) 0.55445(4) 0.13037(7) 0.0527(3) Uani 1 1 d . . . . .
O1 O 0.7226(3) 0.6816(2) 0.1375(3) 0.0456(9) Uani 1 1 d . . . . .
O3 O 0.6392(4) 0.5653(2) 0.2553(3) 0.0486(10) Uani 1 1 d . . . . .
O2 O 0.7544(3) 0.6840(2) 0.3375(3) 0.0449(9) Uani 1 1 d . . . . .
O4 O 0.8400(3) 0.5653(2) 0.2234(3) 0.0461(10) Uani 1 1 d . . . . .
C9 C 0.7128(6) 0.4750(3) 0.0231(5) 0.060(2) Uani 1 1 d . . . . .
C2 C 0.5230(5) 0.7733(4) 0.2705(5) 0.0523(15) Uani 1 1 d . . . . .
C7 C 0.4755(5) 0.8115(4) 0.1912(6) 0.0579(17) Uani 1 1 d . . . . .
H7 H 0.494718 0.79657 0.12684 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8737(6) 0.4579(4) 0.4851(5) 0.0571(17) Uani 1 1 d . . . . .
H17 H 0.927325 0.474315 0.445293 0.069 Uiso 1 1 calc R U . . .
C23 C 0.9597(5) 0.7651(4) 0.2015(5) 0.0501(15) Uani 1 1 d . . . . .
C1 C 0.7071(6) 0.7318(4) 0.0514(5) 0.0567(17) Uani 1 1 d . . . . .
H1A H 0.643814 0.717441 0.021701 0.085 Uiso 1 1 calc R U . . .
H1B H 0.759715 0.721211 0.004291 0.085 Uiso 1 1 calc R U . . .
H1C H 0.707252 0.790848 0.06951 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7033(6) 0.4557(4) 0.5201(5) 0.064(2) Uani 1 1 d . . . . .
H21 H 0.637792 0.470715 0.50424 0.077 Uiso 1 1 calc R U . . .
C6 C 0.4016(5) 0.8702(4) 0.2026(7) 0.068(2) Uani 1 1 d . . . . .
H6 H 0.371178 0.895086 0.147169 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7788(5) 0.4844(3) 0.4608(4) 0.0490(15) Uani 1 1 d . . . . .
C19 C 0.8144(7) 0.3830(5) 0.6241(5) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.826519 0.349657 0.680217 0.087 Uiso 1 1 calc R U . . .
C24 C 0.9800(6) 0.8008(4) 0.1108(6) 0.0615(18) Uani 1 1 d . . . . .
H24 H 0.936404 0.790026 0.057976 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5547(5) 0.5132(4) 0.2713(6) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.53034 0.521703 0.337889 0.099 Uiso 1 1 calc R U . . .
H15B H 0.573165 0.454616 0.262727 0.099 Uiso 1 1 calc R U . . .
H15C H 0.503225 0.527679 0.224127 0.099 Uiso 1 1 calc R U . . .
C22 C 0.9275(6) 0.5170(4) 0.2098(6) 0.0618(18) Uani 1 1 d . . . . .
H22A H 0.979293 0.538102 0.253127 0.093 Uiso 1 1 calc R U . . .
H22B H 0.948869 0.521479 0.14167 0.093 Uiso 1 1 calc R U . . .
H22C H 0.914134 0.458565 0.22548 0.093 Uiso 1 1 calc R U . . .
C25 C 1.0608(6) 0.8511(5) 0.0941(6) 0.069(2) Uani 1 1 d . . . . .
H25 H 1.072446 0.874022 0.031093 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7719(6) 0.7348(4) 0.4239(5) 0.0656(19) Uani 1 1 d . . . . .
H8A H 0.795036 0.789961 0.403904 0.098 Uiso 1 1 calc R U . . .
H8B H 0.821575 0.708024 0.465161 0.098 Uiso 1 1 calc R U . . .
H8C H 0.710719 0.740531 0.460715 0.098 Uiso 1 1 calc R U . . .
C18 C 0.8907(7) 0.4077(4) 0.5666(5) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.955557 0.390637 0.582195 0.078 Uiso 1 1 calc R U . . .
C26 C 1.1235(6) 0.8671(5) 0.1703(8) 0.080(3) Uani 1 1 d . . . . .
H26 H 1.179641 0.901084 0.160257 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6143(8) 0.3822(5) -0.0791(7) 0.088(3) Uani 1 1 d . . . . .
H13 H 0.55175 0.361624 -0.09816 0.106 Uiso 1 1 calc R U . . .
C27 C 1.1057(6) 0.8344(6) 0.2605(8) 0.084(3) Uani 1 1 d . . . . .
H27 H 1.149153 0.845915 0.313261 0.101 Uiso 1 1 calc R U . . .
C3 C 0.4919(6) 0.7984(4) 0.3616(6) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.522606 0.774696 0.417525 0.08 Uiso 1 1 calc R U . . .
C11 C 0.7875(9) 0.3858(6) -0.0994(6) 0.094(3) Uani 1 1 d . . . . .
H11 H 0.845372 0.366918 -0.130918 0.113 Uiso 1 1 calc R U . . .
C28 C 1.0256(6) 0.7852(5) 0.2751(7) 0.073(2) Uani 1 1 d . . . . .
H28 H 1.014364 0.7637 0.338847 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3734(6) 0.8916(5) 0.2958(7) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.322461 0.931192 0.304881 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4180(6) 0.8565(5) 0.3757(7) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.39861 0.871794 0.439918 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6217(7) 0.4407(4) -0.0033(7) 0.086(3) Uani 1 1 d . . . . .
H14 H 0.564347 0.457297 0.030795 0.103 Uiso 1 1 calc R U . . .
C10 C 0.7933(8) 0.4451(5) -0.0259(5) 0.076(3) Uani 1 1 d . . . . .
H10 H 0.856128 0.466043 -0.008419 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7197(8) 0.4063(6) 0.6009(6) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.666405 0.388382 0.640219 0.104 Uiso 1 1 calc R U . . .
C12 C 0.6976(9) 0.3544(5) -0.1264(5) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.692768 0.314082 -0.177034 0.101 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.056(5) . ?
Zn1 O3 2.048(4) . ?
Zn1 O2 2.057(4) . ?
Zn1 C2 1.954(6) . ?
Zn3 O3 2.052(4) . ?
Zn3 O2 2.050(4) . ?
Zn3 O4 2.062(5) . ?
Zn3 C16 1.944(6) . ?
Zn4 O1 2.057(4) . ?
Zn4 O2 2.044(5) . ?
Zn4 O4 2.048(4) . ?
Zn4 C23 1.941(6) . ?
Zn2 O1 2.045(4) . ?
Zn2 O3 2.067(5) . ?
Zn2 O4 2.043(4) . ?
Zn2 C9 1.948(6) . ?
O1 C1 1.442(7) . ?
O3 C15 1.442(8) . ?
O2 C8 1.453(7) . ?
O4 C22 1.435(8) . ?
C9 C14 1.404(11) . ?
C9 C10 1.375(12) . ?
C2 C7 1.402(10) . ?
C2 C3 1.377(10) . ?
C7 H7 0.95 . ?
C7 C6 1.389(9) . ?
C17 H17 0.95 . ?
C17 C16 1.402(10) . ?
C17 C18 1.394(9) . ?
C23 C24 1.394(10) . ?
C23 C28 1.385(10) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C21 H21 0.95 . ?
C21 C16 1.391(10) . ?
C21 C20 1.377(10) . ?
C6 H6 0.95 . ?
C6 C5 1.376(12) . ?
C19 H19 0.95 . ?
C19 C18 1.364(12) . ?
C19 C20 1.380(13) . ?
C24 H24 0.95 . ?
C24 C25 1.386(10) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C25 H25 0.95 . ?
C25 C26 1.371(12) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C18 H18 0.95 . ?
C26 H26 0.95 . ?
C26 C27 1.363(13) . ?
C13 H13 0.95 . ?
C13 C14 1.403(11) . ?
C13 C12 1.383(14) . ?
C27 H27 0.95 . ?
C27 C28 1.364(11) . ?
C3 H3 0.95 . ?
C3 C4 1.388(11) . ?
C11 H11 0.95 . ?
C11 C10 1.386(10) . ?
C11 C12 1.375(14) . ?
C28 H28 0.95 . ?
C5 H5 0.95 . ?
C5 C4 1.369(13) . ?
C4 H4 0.95 . ?
C14 H14 0.95 . ?
C10 H10 0.95 . ?
C20 H20 0.95 . ?
C12 H12 0.95 . ?

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 O2 84.59(17) . . ?
O3 Zn1 O1 82.94(18) . . ?
O3 Zn1 O2 82.68(15) . . ?
C2 Zn1 O1 127.3(2) . . ?
C2 Zn1 O3 135.4(2) . . ?
C2 Zn1 O2 126.6(2) . . ?
O3 Zn3 O4 84.80(18) . . ?
O2 Zn3 O3 82.73(15) . . ?
O2 Zn3 O4 83.11(16) . . ?
C16 Zn3 O3 130.5(2) . . ?
C16 Zn3 O2 131.0(2) . . ?
C16 Zn3 O4 127.7(2) . . ?
O2 Zn4 O1 84.90(19) . . ?
O2 Zn4 O4 83.61(17) . . ?
O4 Zn4 O1 83.14(15) . . ?
C23 Zn4 O1 128.8(2) . . ?
C23 Zn4 O2 129.9(2) . . ?
C23 Zn4 O4 129.8(2) . . ?
O1 Zn2 O3 82.77(17) . . ?
O4 Zn2 O1 83.61(15) . . ?
O4 Zn2 O3 84.92(17) . . ?
C9 Zn2 O1 133.6(2) . . ?
C9 Zn2 O3 129.6(3) . . ?
C9 Zn2 O4 125.4(3) . . ?
Zn1 O1 Zn4 94.39(18) . . ?
Zn2 O1 Zn1 97.16(18) . . ?
Zn2 O1 Zn4 96.26(16) . . ?
C1 O1 Zn1 119.8(4) . . ?
C1 O1 Zn4 121.7(4) . . ?
C1 O1 Zn2 121.3(4) . . ?
Zn1 O3 Zn3 97.20(16) . . ?
Zn1 O3 Zn2 96.73(18) . . ?
Zn3 O3 Zn2 94.3(2) . . ?
C15 O3 Zn1 121.7(4) . . ?
C15 O3 Zn3 119.3(4) . . ?
C15 O3 Zn2 121.4(4) . . ?
Zn3 O2 Zn1 96.97(16) . . ?
Zn4 O2 Zn1 94.78(17) . . ?
Zn4 O2 Zn3 96.66(17) . . ?
C8 O2 Zn1 123.0(4) . . ?
C8 O2 Zn3 119.7(4) . . ?
C8 O2 Zn4 119.5(4) . . ?
Zn4 O4 Zn3 96.16(17) . . ?
Zn2 O4 Zn3 94.7(2) . . ?
Zn2 O4 Zn4 96.60(16) . . ?
C22 O4 Zn3 122.1(4) . . ?
C22 O4 Zn4 119.7(4) . . ?
C22 O4 Zn2 121.4(4) . . ?
C14 C9 Zn2 120.9(7) . . ?
C10 C9 Zn2 122.6(6) . . ?
C10 C9 C14 116.4(7) . . ?
C7 C2 Zn1 122.9(5) . . ?
C3 C2 Zn1 121.8(6) . . ?
C3 C2 C7 115.4(6) . . ?
C2 C7 H7 118.5 . . ?
C6 C7 C2 123.0(8) . . ?
C6 C7 H7 118.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.0(8) . . ?
C24 C23 Zn4 121.9(5) . . ?
C28 C23 Zn4 123.2(5) . . ?
C28 C23 C24 114.9(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C16 122.7(8) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.5(8) . . ?
C5 C6 H6 120.7 . . ?
C17 C16 Zn3 120.5(5) . . ?
C21 C16 Zn3 123.1(5) . . ?
C21 C16 C17 116.5(6) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.1(7) . . ?
C25 C24 H24 118.4 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(8) . . ?
C26 C25 H25 120.7 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(9) . . ?
C26 C27 H27 120 . . ?
C26 C27 C28 120.1(8) . . ?
C28 C27 H27 120 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.3(8) . . ?
C4 C3 H3 118.4 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.7(10) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 C23 123.1(8) . . ?
C27 C28 H28 118.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.4 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(10) . . ?
C13 C14 H14 119.5 . . ?
C9 C10 C11 123.3(9) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C21 C20 C19 119.3(9) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.3(8) . . ?
C11 C12 H12 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 C2 C7 C6 -178.6(5) . . . . ?
Zn1 C2 C3 C4 178.9(6) . . . . ?
Zn4 C23 C24 C25 -178.4(6) . . . . ?
Zn4 C23 C28 C27 178.2(7) . . . . ?
Zn2 C9 C14 C13 -178.7(6) . . . . ?
Zn2 C9 C10 C11 177.0(7) . . . . ?
C2 C7 C6 C5 -0.3(11) . . . . ?
C2 C3 C4 C5 -0.4(12) . . . . ?
C7 C2 C3 C4 0.8(11) . . . . ?
C7 C6 C5 C4 0.8(12) . . . . ?
C23 C24 C25 C26 -0.4(12) . . . . ?
C6 C5 C4 C3 -0.4(12) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C16 C21 C20 C19 -0.9(13) . . . . ?
C24 C23 C28 C27 -1.5(12) . . . . ?
C24 C25 C26 C27 -0.5(13) . . . . ?
C25 C26 C27 C28 0.4(15) . . . . ?
C18 C17 C16 Zn3 178.5(5) . . . . ?
C18 C17 C16 C21 -2.2(9) . . . . ?
C18 C19 C20 C21 -1.0(13) . . . . ?
C26 C27 C28 C23 0.7(15) . . . . ?
C3 C2 C7 C6 -0.5(10) . . . . ?
C28 C23 C24 C25 1.3(10) . . . . ?
C14 C9 C10 C11 1.6(12) . . . . ?
C14 C13 C12 C11 -1.1(13) . . . . ?
C10 C9 C14 C13 -3.2(11) . . . . ?
C10 C11 C12 C13 -0.5(14) . . . . ?
C20 C21 C16 Zn3 -178.3(6) . . . . ?
C20 C21 C16 C17 2.4(10) . . . . ?
C20 C19 C18 C17 1.2(12) . . . . ?
C12 C13 C14 C9 3.0(13) . . . . ?
C12 C11 C10 C9 0.2(14) . . . . ?

#----------------------------------------------------------------------------#
#                       VALIDATION REPLY FORM                                #
#----------------------------------------------------------------------------#

_vrf_PLAT930_21EH057_AMB-394     
;
PROBLEM: FCF-based   Twin Law ( 1 0-1)[ 1 0-1] Est.d BASF       0.03 Check 
RESPONSE: The refinement was performed using the twin law (0 1 0) with 
BASF 0.17. 
;

#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_19EH014_JMG012
_database_code_depnum_ccdc_archive 'CCDC 2099648'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 F10 N2 Zn'
_chemical_formula_sum            'C29 H26 F10 N2 Zn'
_chemical_formula_weight         657.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H80 N16 O32 F16 Zn8 '
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'
F F 0.0727 0.0534 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4666(4)
_cell_length_b                   17.7242(7)
_cell_length_c                   16.3037(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.154(3)
_cell_angle_gamma                90
_cell_volume                     2719.80(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10339
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.0410
_cell_measurement_theta_min      5.0060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -10 0.1051
-4 -1 3 0.1049
4 -1 8 0.0632
-1 -10 -6 0.0368
-1 6 -9 0.0904
1 8 7 0.0482

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.1666 1.8489 -10.4321 -0.0870 -0.4638 0.9156
-4.2347 -1.3764 2.8300 0.1841 0.6924 -0.1222
3.6002 -1.1171 7.7971 -0.0802 -0.4738 -0.8770
-0.5821 -9.6272 -5.5852 0.9015 -0.0752 0.4262
-0.5081 6.4219 -8.5869 -0.4365 0.0264 0.8993
0.6702 8.2353 7.1451 -0.8029 0.0689 -0.5922

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23035
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.423
_diffrn_reflns_theta_min         3.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 122.00   0.50    1.40    --   48.53  77.00  90.00  192
  2  ω     97.00 174.00   0.50    5.45    --  107.16 118.00  36.00  154
  3  ω     93.00 174.00   0.50    5.45    --  107.16  57.00 120.00  162
  4  ω     27.00  93.00   0.50    1.40    --   48.53-118.00 -50.00  132
  5  ω     35.00 113.00   0.50    5.45    --  107.16-118.00 -50.00  156
  6  ω     35.00 110.00   0.50    5.45    --  107.16 -99.00   0.00  150
  7  ω     35.00  62.00   0.50    5.45    --  107.16 -57.00 -90.00   54
  8  ω     35.00 110.00   0.50    5.45    --  107.16 -99.00 -60.00  150
  9  ω     35.00 102.00   0.50    5.45    --  107.16 -77.00   0.00  134
 10  ω     35.00  62.00   0.50    5.45    --  107.16 -57.00  60.00   54
 11  ω     35.00 102.00   0.50    5.45    --  107.16 -77.00  60.00  134
 12  ω     35.00  62.00   0.50    5.45    --  107.16 -57.00 150.00   54
 13  ω     35.00  62.00   0.50    5.45    --  107.16 -57.00  30.00   54
 14  ω     35.00  62.00   0.50    5.45    --  107.16 -57.00 -30.00   54
 15  ω     35.00 102.00   0.50    5.45    --  107.16 -77.00  30.00  134
 16  ω     93.00 174.00   0.50    5.45    --  107.16  57.00-150.00  162
 17  ω     93.00 174.00   0.50    5.45    --  107.16  57.00-180.00  162
 18  ω     35.00 102.00   0.50    5.45    --  107.16 -77.00-180.00  134
 19  ω     26.00  99.00   0.50    1.40    --   48.53  77.00 -30.00  146
 20  ω    -24.00  40.00   0.50    1.40    --   48.53 -38.00-150.00  128
 21  ω    -25.00  23.00   0.50    1.40    --   48.53 -19.00 -30.00   96
 22  ω    -25.00  23.00   0.50    1.40    --   48.53 -19.00 -60.00   96
 23  ω    -63.00  -4.00   0.50    1.40    --  -18.75 118.00  36.00  118
 24  ω    -66.00  -9.00   0.50    1.40    --  -18.75 125.00 -60.00  114
 25  ω    -88.00 -27.00   0.50    1.40    --  -18.75 160.00-171.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234982000
_diffrn_orient_matrix_UB_12      -0.0854426000
_diffrn_orient_matrix_UB_13      -0.0116806000
_diffrn_orient_matrix_UB_21      -0.1576657000
_diffrn_orient_matrix_UB_22      0.0095671000
_diffrn_orient_matrix_UB_23      0.0134092000
_diffrn_orient_matrix_UB_31      -0.0375319000
_diffrn_orient_matrix_UB_32      0.0121838000
_diffrn_orient_matrix_UB_33      -0.0934011000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4996
_reflns_number_total             5586
_reflns_odcompleteness_completeness 99.31
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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         4.502
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.1933
_refine_ls_restrained_S_all      2.419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5125
_refine_ls_wR_factor_ref         0.5157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C2(H2A,H2B), C15(H15A,H15B), C5(H5A,H5B), C16(H16A,
 H16B), C4(H4A,H4B), C19(H19A,H19B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C12(H12), C10(H10), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53976(12) 0.71841(6) 0.72692(8) 0.0418(5) Uani 1 1 d . . . . .
F7 F 0.1436(7) 0.7965(4) 0.9308(4) 0.0584(14) Uani 1 1 d . . . . .
F6 F 0.2643(7) 0.6990(3) 0.8366(4) 0.0598(14) Uani 1 1 d . . . . .
F1 F 0.4673(6) 0.8686(4) 0.6398(4) 0.0635(16) Uani 1 1 d . . . . .
F4 F 0.9621(7) 0.7768(3) 0.5318(4) 0.0582(15) Uani 1 1 d . . . . .
F8 F 0.2614(8) 0.9338(4) 0.9639(4) 0.0665(17) Uani 1 1 d . . . . .
F2 F 0.6069(7) 0.9601(3) 0.5466(4) 0.0642(16) Uani 1 1 d . . . . .
F10 F 0.6254(6) 0.8766(3) 0.8001(4) 0.0617(16) Uani 1 1 d . . . . .
F9 F 0.5029(7) 0.9734(4) 0.8952(5) 0.0701(19) Uani 1 1 d . . . . .
F5 F 0.8209(7) 0.6827(3) 0.6230(4) 0.0574(14) Uani 1 1 d . . . . .
F3 F 0.8563(7) 0.9166(4) 0.4933(4) 0.0638(16) Uani 1 1 d . . . . .
N1 N 0.4312(8) 0.6149(4) 0.6839(5) 0.0464(16) Uani 1 1 d . . . . .
N14 N 0.6247(8) 0.6171(4) 0.7912(4) 0.0440(16) Uani 1 1 d . . . . .
C24 C 0.8370(9) 0.7986(5) 0.5603(5) 0.0461(19) Uani 1 1 d . . . . .
C27 C 0.3258(10) 0.7667(5) 0.8481(5) 0.0459(19) Uani 1 1 d . . . . .
C31 C 0.5060(9) 0.8553(5) 0.8295(6) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.6577(11) 0.8917(5) 0.5675(6) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.6406(10) 0.7720(5) 0.6411(6) 0.0447(18) Uani 1 1 d . . . . .
C11 C 0.4527(9) 0.3342(5) 0.7742(6) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.4400 0.2823 0.7763 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5679(9) 0.4424(6) 0.7205(6) 0.0485(19) Uani 1 1 d . . . . .
H13 H 0.6331 0.4623 0.6876 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7860(10) 0.8695(5) 0.5397(6) 0.049(2) Uani 1 1 d . . . . .
C29 C 0.3266(10) 0.8868(6) 0.9135(6) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.5518(10) 0.3657(6) 0.7260(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.6074 0.3340 0.6973 0.063 Uiso 1 1 calc R . . . .
C30 C 0.4474(10) 0.9058(6) 0.8800(6) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.4861(9) 0.4906(5) 0.7645(5) 0.0461(19) Uani 1 1 d . . . . .
C21 C 0.5911(9) 0.8431(5) 0.6154(6) 0.0461(19) Uani 1 1 d . . . . .
C10 C 0.3752(11) 0.3818(6) 0.8181(7) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.3113 0.3620 0.8520 0.067 Uiso 1 1 calc R . . . .
C28 C 0.2646(9) 0.8163(5) 0.8992(5) 0.0465(19) Uani 1 1 d . . . . .
C9 C 0.3914(9) 0.4594(6) 0.8123(6) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.3365 0.4909 0.8417 0.060 Uiso 1 1 calc R . . . .
C6 C 0.2735(10) 0.6040(6) 0.6759(6) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.2370 0.6183 0.7270 0.061 Uiso 1 1 calc R . . . .
H6B H 0.2514 0.5512 0.6656 0.061 Uiso 1 1 calc R . . . .
C26 C 0.4501(9) 0.7826(5) 0.8106(6) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.7645(9) 0.7529(5) 0.6080(5) 0.0448(18) Uani 1 1 d . . . . .
C3 C 0.4155(13) 0.6329(7) 0.5340(7) 0.065(3) Uani 1 1 d . . . . .
H3A H 0.4489 0.6134 0.4839 0.078 Uiso 1 1 calc R . . . .
H3B H 0.4459 0.6850 0.5401 0.078 Uiso 1 1 calc R . . . .
C2 C 0.4814(10) 0.5882(6) 0.6062(6) 0.052(2) Uani 1 1 d . . . . .
H2A H 0.4575 0.5353 0.5982 0.062 Uiso 1 1 calc R . . . .
H2B H 0.5840 0.5929 0.6098 0.062 Uiso 1 1 calc R . . . .
C15 C 0.7598(10) 0.5848(5) 0.7729(6) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.7579 0.5779 0.7138 0.062 Uiso 1 1 calc R . . . .
H15B H 0.7716 0.5355 0.7987 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2011(10) 0.6526(6) 0.6039(8) 0.064(3) Uani 1 1 d . . . . .
H5A H 0.0989 0.6462 0.6003 0.077 Uiso 1 1 calc R . . . .
H5B H 0.2224 0.7055 0.6143 0.077 Uiso 1 1 calc R . . . .
C16 C 0.8866(12) 0.6349(7) 0.8038(8) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.9741 0.6110 0.7917 0.081 Uiso 1 1 calc R . . . .
H16B H 0.8787 0.6831 0.7754 0.081 Uiso 1 1 calc R . . . .
C4 C 0.2526(13) 0.6297(7) 0.5257(8) 0.072(4) Uani 1 1 d . . . . .
H4A H 0.2140 0.6632 0.4818 0.086 Uiso 1 1 calc R . . . .
H4B H 0.2208 0.5788 0.5117 0.086 Uiso 1 1 calc R . . . .
C7 C 0.4879(11) 0.5764(6) 0.7639(6) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.4226 0.5914 0.8038 0.065 Uiso 1 1 calc R . . . .
C19 C 0.6286(12) 0.6226(6) 0.8830(6) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.5385 0.6420 0.8971 0.069 Uiso 1 1 calc R . . . .
H19B H 0.6418 0.5726 0.9069 0.069 Uiso 1 1 calc R . . . .
C17 C 0.8899(12) 0.6472(6) 0.8953(8) 0.070(3) Uani 1 1 d . . . . .
H17A H 0.9608 0.6852 0.9126 0.084 Uiso 1 1 calc R . . . .
H17B H 0.9172 0.6007 0.9240 0.084 Uiso 1 1 calc R . . . .
C18 C 0.7457(17) 0.6728(7) 0.9186(7) 0.080(4) Uani 1 1 d . . . . .
H18A H 0.7478 0.6732 0.9782 0.096 Uiso 1 1 calc R . . . .
H18B H 0.7272 0.7239 0.8989 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.182(7) . ?
Zn1 N14 2.187(7) . ?
Zn1 C20 2.014(10) . ?
Zn1 C26 2.031(10) . ?
F7 C28 1.351(12) . ?
F6 C27 1.338(11) . ?
F1 C21 1.355(11) . ?
F4 C24 1.373(12) . ?
F8 C29 1.364(11) . ?
F2 C22 1.335(11) . ?
F10 C31 1.329(12) . ?
F9 C30 1.321(12) . ?
F5 C25 1.366(11) . ?
F3 C23 1.349(11) . ?
N1 C6 1.497(11) . ?
N1 C2 1.478(12) . ?
N1 C7 1.518(11) . ?
N14 C15 1.461(12) . ?
N14 C7 1.507(12) . ?
N14 C19 1.497(12) . ?
C24 C23 1.374(13) . ?
C24 C25 1.359(14) . ?
C27 C28 1.381(13) . ?
C27 C26 1.411(15) . ?
C31 C30 1.373(13) . ?
C31 C26 1.414(12) . ?
C22 C23 1.397(16) . ?
C22 C21 1.363(14) . ?
C20 C21 1.394(12) . ?
C20 C25 1.384(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(15) . ?
C11 C10 1.368(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(15) . ?
C13 C8 1.401(14) . ?
C29 C30 1.361(16) . ?
C29 C28 1.390(14) . ?
C12 H12 0.9300 . ?
C8 C9 1.367(14) . ?
C8 C7 1.522(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.388(14) . ?
C9 H9 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.555(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.498(15) . ?
C3 C4 1.535(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.534(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.47(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.505(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 H7 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.489(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.53(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
N1 Zn1 N14 66.4(3) . . ?
C20 Zn1 N1 114.5(3) . . ?
C20 Zn1 N14 122.8(3) . . ?
C20 Zn1 C26 117.8(4) . . ?
C26 Zn1 N1 118.1(3) . . ?
C26 Zn1 N14 107.3(3) . . ?
C6 N1 Zn1 124.6(6) . . ?
C6 N1 C7 106.0(8) . . ?
C2 N1 Zn1 111.1(6) . . ?
C2 N1 C6 107.0(7) . . ?
C2 N1 C7 118.4(8) . . ?
C7 N1 Zn1 89.5(5) . . ?
C15 N14 Zn1 120.6(6) . . ?
C15 N14 C7 119.7(8) . . ?
C15 N14 C19 107.5(7) . . ?
C7 N14 Zn1 89.5(5) . . ?
C19 N14 Zn1 113.3(6) . . ?
C19 N14 C7 104.7(8) . . ?
F4 C24 C23 117.9(9) . . ?
C25 C24 F4 122.2(8) . . ?
C25 C24 C23 119.9(9) . . ?
F6 C27 C28 116.7(9) . . ?
F6 C27 C26 119.3(8) . . ?
C28 C27 C26 123.9(9) . . ?
F10 C31 C30 116.4(8) . . ?
F10 C31 C26 119.6(8) . . ?
C30 C31 C26 124.0(10) . . ?
F2 C22 C23 118.4(9) . . ?
F2 C22 C21 122.9(10) . . ?
C21 C22 C23 118.6(8) . . ?
C21 C20 Zn1 117.7(7) . . ?
C25 C20 Zn1 129.8(6) . . ?
C25 C20 C21 112.0(9) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(10) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C8 119.9(9) . . ?
C8 C13 H13 120.0 . . ?
F3 C23 C24 121.4(10) . . ?
F3 C23 C22 120.3(8) . . ?
C24 C23 C22 118.3(8) . . ?
F8 C29 C28 116.1(10) . . ?
C30 C29 F8 123.0(9) . . ?
C30 C29 C28 120.9(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(9) . . ?
C13 C12 H12 119.5 . . ?
F9 C30 C31 121.7(10) . . ?
F9 C30 C29 118.9(8) . . ?
C29 C30 C31 119.3(9) . . ?
C13 C8 C7 126.8(9) . . ?
C9 C8 C13 118.5(9) . . ?
C9 C8 C7 114.6(9) . . ?
F1 C21 C22 115.2(8) . . ?
F1 C21 C20 119.2(9) . . ?
C22 C21 C20 125.6(9) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.3(10) . . ?
C9 C10 H10 119.8 . . ?
F7 C28 C27 119.6(9) . . ?
F7 C28 C29 121.9(8) . . ?
C27 C28 C29 118.4(9) . . ?
C8 C9 C10 121.6(9) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
N1 C6 C5 110.5(8) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C27 C26 Zn1 127.4(6) . . ?
C27 C26 C31 113.5(8) . . ?
C31 C26 Zn1 118.9(8) . . ?
F5 C25 C20 119.0(8) . . ?
C24 C25 F5 115.7(8) . . ?
C24 C25 C20 125.4(8) . . ?
H3A C3 H3B 107.9 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.3(9) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C2 C3 111.1(9) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N14 C15 H15A 109.2 . . ?
N14 C15 H15B 109.2 . . ?
N14 C15 C16 112.2(9) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C4 C5 C6 110.0(9) . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 110.0(10) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 C3 109.7(9) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C7 C8 116.8(7) . . ?
N1 C7 H7 105.0 . . ?
N14 C7 N1 104.6(8) . . ?
N14 C7 C8 119.1(8) . . ?
N14 C7 H7 105.0 . . ?
C8 C7 H7 105.0 . . ?
N14 C19 H19A 109.3 . . ?
N14 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 N14 111.4(10) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.4(8) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C19 C18 C17 112.0(10) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?


# start Validation Reply Form
_vrf_PLAT084_19EH014_JMG012      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: The diffraction pattern contains strongly diffused and elongated 
reflection, this results in high values of Rint and the refinement parameters 
including R1, wR2 and GooF. Several tested crystals diffracted in the same 
manner.
;

# end Validation Reply Form

_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 3.433
_oxdiff_exptl_absorpt_empirical_full_min 0.376
####################################################################### 
# 
# 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_21EH056_AMB-398
_database_code_depnum_ccdc_archive 'CCDC 2099649'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H12 F20 O4 Zn4, C7 H8'
_chemical_formula_sum            'C35 H20 F20 O4 Zn4'
_chemical_formula_weight         1145.99

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.17870(10)
_cell_length_b                   10.3481(2)
_cell_length_c                   19.0323(3)
_cell_angle_alpha                85.6520(10)
_cell_angle_beta                 82.5450(10)
_cell_angle_gamma                84.9310(10)
_cell_volume                     1975.75(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    33961
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      77.935

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.0445
-1 -1 1 0.0463
-1 0 -1 0.0744
1 0 1 0.057
-1 0 1 0.0465
1 0 -1 0.0559
-1 1 1 0.0439
1 -1 -1 0.0479
1 -1 0 0.0517
-1 1 -1 0.0554
0 -1 -1 0.0371
0 1 1 0.0149
0 1 0 0.021
-1 -1 -12 0.0656
2 -4 -10 0.0485
-2 -7 -2 0.0277
1 -6 4 0.0358
-4 -4 -9 0.0601

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0002 1.0004 -0.9986 -0.2193 -0.0711 0.0219
-1.0002 -1.0004 0.9986 0.2193 0.0711 -0.0219
-1.0001 0.0003 -1.0009 0.0626 0.05 0.1436
1.0001 -0.0003 1.0009 -0.0626 -0.05 -0.1436
-1.0002 -0.0003 0.9991 0.1 0.1511 0.0205
1.0002 0.0003 -0.9991 -0.1 -0.1511 -0.0205
-1.0002 0.9998 0.9997 -0.0194 0.2311 0.0629
1.0002 -0.9998 -0.9997 0.0194 -0.2311 -0.0629
1.0001 -1.0001 0.0004 0.0381 -0.1805 -0.1245
-1 1.0004 -1.0004 -0.0568 0.13 0.186
0 -0.9998 -1.0006 0.1007 -0.1305 0.0192
0 0.9998 1.0006 -0.1007 0.1305 -0.0192
0 1.0001 0.0005 -0.1193 0.08 0.0424
-1.3505 -0.5898 -12.3185 -0.0496 -0.5339 0.8441
1.6517 -3.6478 -9.6427 0.1213 -0.9451 0.3034
-1.6553 -6.5959 -2.3127 0.8786 -0.4776 -0.0018
0.9159 -6.1095 3.7947 0.7255 -0.3887 -0.568
-4.0851 -3.5797 -8.9802 0.5917 -0.3291 0.7359


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.62722
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.819
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.608

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0812653
_diffrn_orient_matrix_ub_12      -0.1193459
_diffrn_orient_matrix_ub_13      0.018653
_diffrn_orient_matrix_ub_21      -0.100591
_diffrn_orient_matrix_ub_22      0.0799318
_diffrn_orient_matrix_ub_23      0.0505458
_diffrn_orient_matrix_ub_31      -0.0820044
_diffrn_orient_matrix_ub_32      0.0424335
_diffrn_orient_matrix_ub_33      -0.0615614
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_number            49800
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7249
_reflns_number_gt                6804
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  50.00   0.50    0.50    --  -21.00  55.00 141.00  162
  2  ω     76.00 118.00   0.50    0.50    --   47.91  55.00 141.00   84
  3  ω    -23.00  60.00   0.50    0.50    --   47.91 -55.00  -1.00  166
  4  ω    148.00 176.00   0.50    1.80    --  113.25  55.00 141.00   56
  5  ω    100.00 139.00   0.50    1.80    --  113.25  55.00 141.00   78
  6  ω    -93.00  -5.00   0.50    0.50    --  -21.00 -61.00 150.00  176
  7  ω    -87.00 -17.00   0.50    0.50    --  -21.00 -55.00  -1.00  140
  8  ω     -4.00  21.00   0.50    0.50    --   28.00  97.00 175.17   50
  9  ω      0.00  26.00   0.50    0.50    --   32.00  97.00 -17.71   52
 10  ω     10.00  41.00   0.50    0.50    --   40.00  92.00-116.69   62
 11  ω     12.00  37.00   0.50    0.50    --   40.00  88.00 121.16   50
 12  ω     14.00  39.00   0.50    0.50    --   44.00  92.00-102.52   50
 13  ω     17.00  43.00   0.50    0.50    --   44.00  89.00  21.97   52
 14  ω     36.00  95.00   0.50    0.50    --   47.91-125.00 -60.00  118
 15  ω     26.00  52.00   0.50    0.50    --   47.91  77.00   0.00   52
 16  ω     34.00  96.00   0.50    0.50    --   47.91-125.00-150.00  124
 17  ω     31.00  57.00   0.50    0.50    --   52.00  75.00 170.28   52
 18  ω     37.00  68.00   0.50    0.50    --   60.00  77.00-166.46   62
 19  ω     37.00  65.00   0.50    0.50    --   60.00  77.00-117.99   56
 20  ω     41.00  76.00   0.50    0.50    --   64.00  77.00-154.97   70
 21  ω     41.00  67.00   0.50    0.50    --   64.00  77.00  19.00   52
 22  ω     43.00  79.00   0.50    0.50    --   64.00  77.00 141.27   72
 23  ω     41.00  71.00   0.50    0.50    --   64.00  77.00-104.88   60
 24  ω    107.00 137.00   0.50    0.50    --   64.00  77.00-154.97   60
 25  ω    111.00 136.00   0.50    0.50    --   64.00  77.00-104.88   50
 26  ω     88.00 120.00   0.50    0.50    --   68.00  77.00 -57.95   64
 27  ω     45.00  80.00   0.50    0.50    --   68.00  77.00 114.21   70
 28  ω    105.00 131.00   0.50    0.50    --   68.00  77.00  78.27   52
 29  ω     46.00  76.00   0.50    0.50    --   68.00  75.00 -13.72   60
 30  ω     45.00  70.00   0.50    0.50    --   68.00  77.00 -57.95   50
 31  ω     47.00  78.00   0.50    0.50    --   68.00  75.00  45.83   62
 32  ω    104.00 130.00   0.50    0.50    --   68.00  76.00 -87.59   52
 33  ω    112.00 139.00   0.50    0.50    --   68.00  77.00 114.21   54
 34  ω     46.00  77.00   0.50    0.50    --   68.00  76.00 -87.59   62
 35  ω     45.00  88.00   0.50    0.50    --   68.00  77.00  78.27   86
 36  ω     50.00 109.00   0.50    0.50    --   72.00  75.00   8.77  118
 37  ω    118.00 143.00   0.50    0.50    --   80.00  67.00 132.81   50
 38  ω     61.00  97.00   0.50    0.50    --   80.00  67.00 132.81   72
 39  ω     68.00  96.00   0.50    1.80    --   84.00  60.00 -45.98   56
 40  ω     71.00 156.00   0.50    1.80    --   84.00  55.00  35.02  170
 41  ω     69.00  97.00   0.50    1.80    --   84.00  60.00   5.91   56
 42  ω     75.00 165.00   0.50    1.80    --   92.00  62.00  64.83  180
 43  ω    130.00 172.00   0.50    1.80    --  113.25  77.00  60.00   84
 44  ω     91.00 117.00   0.50    1.80    --  113.25  77.00  60.00   52
 45  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00  90.00   50
 46  ω     97.00 177.00   0.50    1.80    --  113.25  61.00-180.00  160
 47  ω     74.00 106.00   0.50    1.80    --  113.25 -94.00  90.00   64
 48  ω     97.00 168.00   0.50    1.80    --  113.25  61.00  30.00  142
 49  ω     46.00 106.00   0.50    1.80    --  113.25 -94.00 -30.00  120
 50  ω    131.00 157.00   0.50    1.80    --  113.25  61.00 120.00   52
 51  ω    133.00 175.00   0.50    1.80    --  113.25  77.00  90.00   84
 52  ω     97.00 127.00   0.50    1.80    --  113.25  61.00 120.00   60
 53  ω     91.00 122.00   0.50    1.80    --  113.25  77.00  90.00   62
 54  ω    136.00 162.00   0.50    1.80    --  113.25  77.00 -60.00   52
 55  ω     97.00 174.00   0.50    1.80    --  113.25  61.00 -30.00  154
 56  ω     91.00 117.00   0.50    1.80    --  113.25  77.00 -60.00   52
 57  ω     97.00 177.00   0.50    1.80    --  113.25  61.00-120.00  160
 58  ω    151.00 176.00   0.50    1.80    --  113.25  77.00 150.00   50
 59  ω     43.00  68.00   0.50    1.80    --  113.25 -94.00  90.00   50
 60  ω    126.00 177.00   0.50    1.80    --  113.25  77.00-150.00  102
 61  ω     97.00 146.00   0.50    1.80    --  113.25  61.00-150.00   98
 62  ω     91.00 120.00   0.50    1.80    --  113.25  77.00 -30.00   58
 63  ω    103.00 162.00   0.50    1.80    --  113.25  61.00  60.00  118
 64  ω     98.00 136.00   0.50    1.80    --  113.25  61.00 150.00   76
 65  ω    139.00 165.00   0.50    1.80    --  113.25  61.00 150.00   52
 66  ω     45.00  71.00   0.50    1.80    --  113.25 -94.00  60.00   52
 67  ω     97.00 142.00   0.50    1.80    --  113.25  61.00 -90.00   90
 68  ω     91.00 131.00   0.50    1.80    --  113.25  77.00 150.00   80
 69  ω     92.00 118.00   0.50    1.80    --  113.25  77.00-150.00   52
 70  ω     77.00 106.00   0.50    1.80    --  113.25 -98.00-139.04   58
 71  ω     55.00 104.00   0.50    1.80    --  113.25 -94.00 -60.00   98
 72  ω     98.00 156.00   0.50    1.80    --  113.25  61.00   0.00  116
 73  ω     43.00  69.00   0.50    1.80    --  113.25 -98.00-139.04   52
 74  ω    107.00 174.00   0.50    1.80    --  113.25 125.00 -60.00  134
 75  ω    126.00 152.00   0.50    1.80    --  113.25  77.00-180.00   52
 76  ω     54.00 111.00   0.50    1.80    --  113.25-125.00-180.00  114
 77  ω     42.00 103.00   0.50    1.80    --  113.25 -94.00 -90.00  122
 78  ω     91.00 116.00   0.50    1.80    --  113.25  77.00-180.00   50
 79  ω     97.00 139.00   0.50    1.80    --  113.25  61.00  90.00   84
 80  ω     98.00 149.00   0.50    1.80    --  113.25  61.00 -60.00  102
 81  ω    113.00 144.00   0.50    1.80    --  113.25 125.00-180.00   62
 82  ω    132.00 177.00   0.50    1.80    --  113.25  77.00 -90.00   90
 83  ω    138.00 176.00   0.50    1.80    --  113.25  77.00 120.00   76
 84  ω     46.00 104.00   0.50    1.80    --  113.25 -94.00  30.00  116
 85  ω     92.00 118.00   0.50    1.80    --  113.25  77.00 -90.00   52
 86  ω    105.00 158.00   0.50    1.80    --  113.25 125.00  60.00  106
 87  ω     92.00 118.00   0.50    1.80    --  113.25  77.00 120.00   52
 88  ω     91.00 140.00   0.50    1.80    --  113.25  77.00-120.00   98
 89  ω     91.00 175.00   0.50    1.80    --  113.25  77.00   0.00  168
 90  ω     48.00  97.00   0.50    1.80    --  113.25 -77.00 -30.00   98
 91  ω     46.00  96.00   0.50    1.80    --  113.25 -77.00  90.00  100
 92  ω     43.00  74.00   0.50    1.80    --  113.25 -94.00-180.00   62
 93  ω     80.00 105.00   0.50    1.80    --  113.25 -94.00-180.00   50
 94  ω     78.00 105.00   0.50    1.80    --  113.25 -94.00  60.00   54
 95  ω    121.00 170.00   0.50    1.80    --  113.25 125.00   0.00   98
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+1.3094P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00045(6)
_refine_ls_number_reflns         7249
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.056
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C34(H34), C32(H32), C33(H33), C31(H31)
        2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

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 0.32199(3) 0.44624(3) 0.29171(2) 0.03621(9) Uani 1 1 d . . . . .
Zn3 Zn 0.11273(3) 0.33428(3) 0.22230(2) 0.03943(9) Uani 1 1 d . . . . .
Zn2 Zn 0.40111(3) 0.21778(3) 0.20238(2) 0.03581(9) Uani 1 1 d . . . . .
Zn4 Zn 0.22885(3) 0.17956(3) 0.34277(2) 0.03782(9) Uani 1 1 d . . . . .
F16 F -0.36104(15) 0.45601(17) 0.05620(8) 0.0555(4) Uani 1 1 d . . . . .
O1 O 0.40282(14) 0.25904(15) 0.30448(8) 0.0338(3) Uani 1 1 d . . . . .
F18 F -0.19078(14) 0.39995(17) 0.27495(7) 0.0543(4) Uani 1 1 d . . . . .
O2 O 0.29757(14) 0.39903(15) 0.19395(8) 0.0343(3) Uani 1 1 d . . . . .
O3 O 0.14498(15) 0.36323(16) 0.32256(8) 0.0385(3) Uani 1 1 d . . . . .
F24 F 0.11722(16) -0.09670(16) 0.36961(8) 0.0548(4) Uani 1 1 d . . . . .
F15 F -0.11718(17) 0.39107(18) -0.01206(8) 0.0611(4) Uani 1 1 d . . . . .
O4 O 0.21710(15) 0.15747(15) 0.23853(8) 0.0373(3) Uani 1 1 d . . . . .
F20 F 0.26928(17) 0.22032(16) 0.49830(9) 0.0586(4) Uani 1 1 d . . . . .
F14 F 0.09127(15) 0.33211(18) 0.06196(8) 0.0582(4) Uani 1 1 d . . . . .
F17 F -0.39877(14) 0.45610(17) 0.20066(8) 0.0559(4) Uani 1 1 d . . . . .
F6 F 0.38878(18) 0.73259(16) 0.22777(9) 0.0621(4) Uani 1 1 d . . . . .
F8 F 0.70176(16) 0.11673(17) 0.21220(10) 0.0619(4) Uani 1 1 d . . . . .
F23 F 0.08594(19) -0.25353(16) 0.48834(10) 0.0693(5) Uani 1 1 d . . . . .
F2 F 0.3490(2) 0.48304(17) 0.44522(9) 0.0678(5) Uani 1 1 d . . . . .
F12 F 0.40151(19) 0.1891(2) 0.04286(9) 0.0764(5) Uani 1 1 d . . . . .
F4 F 0.47961(18) 0.90756(19) 0.43480(12) 0.0798(6) Uani 1 1 d . . . . .
F21 F 0.2356(2) 0.0629(2) 0.61789(9) 0.0724(5) Uani 1 1 d . . . . .
F22 F 0.1424(2) -0.1732(2) 0.61351(10) 0.0805(6) Uani 1 1 d . . . . .
F9 F 0.90008(17) 0.05799(19) 0.10961(13) 0.0813(6) Uani 1 1 d . . . . .
F5 F 0.4595(2) 0.93332(17) 0.29310(12) 0.0778(5) Uani 1 1 d . . . . .
F3 F 0.4184(2) 0.6838(2) 0.51058(11) 0.0871(7) Uani 1 1 d . . . . .
F10 F 0.8489(2) 0.0576(2) -0.02681(12) 0.0931(7) Uani 1 1 d . . . . .
F11 F 0.6004(3) 0.1256(3) -0.06048(10) 0.0988(7) Uani 1 1 d . . . . .
C19 C 0.1951(2) 0.0673(2) 0.42946(13) 0.0403(5) Uani 1 1 d . . . . .
C17 C -0.2755(2) 0.4284(2) 0.16641(13) 0.0407(5) Uani 1 1 d . . . . .
C18 C -0.1683(2) 0.3990(2) 0.20347(12) 0.0390(5) Uani 1 1 d . . . . .
C16 C -0.2579(2) 0.4277(2) 0.09360(13) 0.0414(5) Uani 1 1 d . . . . .
C1 C 0.3705(2) 0.5988(2) 0.33393(13) 0.0406(5) Uani 1 1 d . . . . .
C14 C -0.0292(2) 0.3661(2) 0.09827(13) 0.0416(5) Uani 1 1 d . . . . .
C13 C -0.0411(2) 0.3676(2) 0.17094(13) 0.0390(5) Uani 1 1 d . . . . .
C15 C -0.1334(2) 0.3959(2) 0.05904(13) 0.0428(5) Uani 1 1 d . . . . .
C24 C 0.1483(2) -0.0535(3) 0.43046(13) 0.0432(5) Uani 1 1 d . . . . .
C6 C 0.3984(2) 0.7157(2) 0.29802(14) 0.0461(6) Uani 1 1 d . . . . .
C20 C 0.2235(2) 0.1025(3) 0.49422(13) 0.0448(5) Uani 1 1 d . . . . .
C7 C 0.5441(2) 0.1550(2) 0.13102(14) 0.0437(5) Uani 1 1 d . . . . .
C8 C 0.6723(3) 0.1190(2) 0.14533(15) 0.0480(6) Uani 1 1 d . . . . .
C23 C 0.1308(3) -0.1356(3) 0.49099(15) 0.0509(6) Uani 1 1 d . . . . .
C25 C 0.5175(2) 0.2312(3) 0.34331(13) 0.0431(5) Uani 1 1 d . . . . .
H25A H 0.586977 0.288275 0.323753 0.065 Uiso 1 1 calc R U . . .
H25B H 0.551608 0.140275 0.338743 0.065 Uiso 1 1 calc R U . . .
H25C H 0.490884 0.246308 0.393566 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1607(3) -0.0959(3) 0.55373(15) 0.0555(7) Uani 1 1 d . . . . .
C21 C 0.2076(3) 0.0243(3) 0.55610(14) 0.0516(6) Uani 1 1 d . . . . .
C2 C 0.3794(3) 0.5931(3) 0.40546(14) 0.0485(6) Uani 1 1 d . . . . .
C26 C 0.3204(2) 0.4855(3) 0.13050(13) 0.0438(5) Uani 1 1 d . . . . .
H26A H 0.24439 0.550245 0.128503 0.066 Uiso 1 1 calc R U . . .
H26B H 0.330855 0.434892 0.088369 0.066 Uiso 1 1 calc R U . . .
H26C H 0.401189 0.529684 0.131866 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4457(3) 0.8075(3) 0.40170(18) 0.0578(8) Uani 1 1 d . . . . .
C9 C 0.7756(3) 0.0874(3) 0.09309(19) 0.0582(7) Uani 1 1 d . . . . .
C12 C 0.5245(3) 0.1546(3) 0.06127(15) 0.0545(7) Uani 1 1 d . . . . .
C5 C 0.4356(3) 0.8196(3) 0.33036(18) 0.0548(7) Uani 1 1 d . . . . .
C28 C 0.1705(3) 0.0451(3) 0.21088(16) 0.0548(7) Uani 1 1 d . . . . .
H28A H 0.080601 0.031068 0.233961 0.082 Uiso 1 1 calc R U . . .
H28B H 0.230323 -0.031885 0.220506 0.082 Uiso 1 1 calc R U . . .
H28C H 0.169033 0.060295 0.159522 0.082 Uiso 1 1 calc R U . . .
C3 C 0.4159(3) 0.6941(3) 0.44031(16) 0.0580(8) Uani 1 1 d . . . . .
C10 C 0.7505(3) 0.0887(3) 0.02446(18) 0.0649(9) Uani 1 1 d . . . . .
C27 C 0.0526(3) 0.4285(3) 0.37611(15) 0.0562(7) Uani 1 1 d . . . . .
H27A H 0.086827 0.414825 0.422148 0.084 Uiso 1 1 calc R U . . .
H27B H -0.034148 0.392768 0.379587 0.084 Uiso 1 1 calc R U . . .
H27C H 0.04312 0.521839 0.362626 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6251(4) 0.1226(3) 0.00717(16) 0.0670(8) Uani 1 1 d . . . . .
C29 C 0.8031(4) -0.2513(3) 0.1662(2) 0.0707(9) Uani 1 1 d . . . . .
C30 C 0.7828(4) -0.2730(4) 0.2386(2) 0.0838(11) Uani 1 1 d . . . . .
H30 H 0.695154 -0.279341 0.262089 0.101 Uiso 1 1 calc R U . . .
C34 C 0.9273(4) -0.2436(3) 0.1330(2) 0.0789(10) Uani 1 1 d . . . . .
H34 H 0.941649 -0.229582 0.082749 0.095 Uiso 1 1 calc R U . . .
C32 C 1.0180(4) -0.2766(4) 0.2426(2) 0.0796(10) Uani 1 1 d . . . . .
H32 H 1.093349 -0.284617 0.267791 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0321(4) -0.2555(4) 0.1708(3) 0.0853(11) Uani 1 1 d . . . . .
H33 H 1.118814 -0.249007 0.146092 0.102 Uiso 1 1 calc R U . . .
C31 C 0.8911(5) -0.2860(4) 0.2783(2) 0.0931(13) Uani 1 1 d . . . . .
H31 H 0.877605 -0.300806 0.328539 0.112 Uiso 1 1 calc R U . . .
C35 C 0.6848(5) -0.2352(4) 0.1243(3) 0.1056(15) Uani 1 1 d . . . . .
H35A H 0.628139 -0.306953 0.13827 0.158 Uiso 1 1 calc R U . . .
H35B H 0.716311 -0.235832 0.073443 0.158 Uiso 1 1 calc R U . . .
H35C H 0.633638 -0.152457 0.134223 0.158 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Zn3 3.0037(4) . ?
Zn1 Zn2 3.0076(4) . ?
Zn1 Zn4 3.0456(4) . ?
Zn1 O1 2.0463(15) . ?
Zn1 O2 2.0102(15) . ?
Zn1 O3 2.0619(16) . ?
Zn1 C1 1.953(2) . ?
Zn3 Zn2 3.0609(4) . ?
Zn3 Zn4 3.0049(4) . ?
Zn3 O2 2.0456(15) . ?
Zn3 O3 2.0262(16) . ?
Zn3 O4 2.0561(16) . ?
Zn3 C13 1.944(2) . ?
Zn2 Zn4 3.0193(4) . ?
Zn2 O1 2.0235(15) . ?
Zn2 O2 2.0744(15) . ?
Zn2 O4 2.0440(15) . ?
Zn2 C7 1.959(2) . ?
Zn4 O1 2.0432(15) . ?
Zn4 O3 2.0437(16) . ?
Zn4 O4 2.0341(16) . ?
Zn4 C19 1.955(2) . ?
F16 C16 1.343(3) . ?
O1 C25 1.457(3) . ?
F18 C18 1.351(3) . ?
O2 C26 1.454(3) . ?
O3 C27 1.457(3) . ?
F24 C24 1.357(3) . ?
F15 C15 1.346(3) . ?
O4 C28 1.452(3) . ?
F20 C20 1.354(3) . ?
F14 C14 1.359(3) . ?
F17 C17 1.354(3) . ?
F6 C6 1.350(3) . ?
F8 C8 1.343(3) . ?
F23 C23 1.347(3) . ?
F2 C2 1.355(3) . ?
F12 C12 1.354(3) . ?
F4 C4 1.344(3) . ?
F21 C21 1.343(3) . ?
F22 C22 1.343(3) . ?
F9 C9 1.348(4) . ?
F5 C5 1.351(4) . ?
F3 C3 1.337(3) . ?
F10 C10 1.340(3) . ?
F11 C11 1.341(4) . ?
C19 C24 1.374(4) . ?
C19 C20 1.384(4) . ?
C17 C18 1.375(3) . ?
C17 C16 1.374(4) . ?
C18 C13 1.383(3) . ?
C16 C15 1.374(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.373(4) . ?
C14 C13 1.374(3) . ?
C14 C15 1.375(3) . ?
C24 C23 1.380(4) . ?
C6 C5 1.382(4) . ?
C20 C21 1.377(4) . ?
C7 C8 1.381(4) . ?
C7 C12 1.368(4) . ?
C8 C9 1.385(4) . ?
C23 C22 1.370(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C22 C21 1.377(4) . ?
C2 C3 1.381(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C4 C5 1.370(5) . ?
C4 C3 1.372(5) . ?
C9 C10 1.362(5) . ?
C12 C11 1.392(4) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C10 C11 1.369(5) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C29 C30 1.372(6) . ?
C29 C34 1.345(5) . ?
C29 C35 1.518(6) . ?
C30 H30 0.95 . ?
C30 C31 1.407(6) . ?
C34 H34 0.95 . ?
C34 C33 1.353(6) . ?
C32 H32 0.95 . ?
C32 C33 1.359(6) . ?
C32 C31 1.387(6) . ?
C33 H33 0.95 . ?
C31 H31 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?

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
Zn3 Zn1 Zn2 61.219(10) . . ?
Zn3 Zn1 Zn4 59.564(10) . . ?
Zn2 Zn1 Zn4 59.838(10) . . ?
O1 Zn1 Zn3 86.12(4) . . ?
O1 Zn1 Zn2 42.06(4) . . ?
O1 Zn1 Zn4 41.83(4) . . ?
O1 Zn1 O3 83.55(6) . . ?
O2 Zn1 Zn3 42.67(4) . . ?
O2 Zn1 Zn2 43.41(4) . . ?
O2 Zn1 Zn4 85.99(4) . . ?
O2 Zn1 O1 85.06(6) . . ?
O2 Zn1 O3 84.64(6) . . ?
O3 Zn1 Zn3 42.25(4) . . ?
O3 Zn1 Zn2 86.67(5) . . ?
O3 Zn1 Zn4 41.89(4) . . ?
C1 Zn1 Zn3 145.33(7) . . ?
C1 Zn1 Zn2 149.55(7) . . ?
C1 Zn1 Zn4 137.49(8) . . ?
C1 Zn1 O1 127.16(8) . . ?
C1 Zn1 O2 136.38(9) . . ?
C1 Zn1 O3 123.02(8) . . ?
Zn1 Zn3 Zn2 59.453(10) . . ?
Zn1 Zn3 Zn4 60.910(10) . . ?
Zn4 Zn3 Zn2 59.696(10) . . ?
O2 Zn3 Zn1 41.77(4) . . ?
O2 Zn3 Zn2 42.38(4) . . ?
O2 Zn3 Zn4 86.48(4) . . ?
O2 Zn3 O4 83.77(6) . . ?
O3 Zn3 Zn1 43.18(4) . . ?
O3 Zn3 Zn2 85.84(4) . . ?
O3 Zn3 Zn4 42.64(5) . . ?
O3 Zn3 O2 84.66(6) . . ?
O3 Zn3 O4 84.72(6) . . ?
O4 Zn3 Zn1 86.04(4) . . ?
O4 Zn3 Zn2 41.56(4) . . ?
O4 Zn3 Zn4 42.44(4) . . ?
C13 Zn3 Zn1 147.30(7) . . ?
C13 Zn3 Zn2 140.67(7) . . ?
C13 Zn3 Zn4 145.68(7) . . ?
C13 Zn3 O2 127.43(8) . . ?
C13 Zn3 O3 133.47(9) . . ?
C13 Zn3 O4 126.28(8) . . ?
Zn1 Zn2 Zn3 59.329(10) . . ?
Zn1 Zn2 Zn4 60.705(10) . . ?
Zn4 Zn2 Zn3 59.231(10) . . ?
O1 Zn2 Zn1 42.65(4) . . ?
O1 Zn2 Zn3 84.98(4) . . ?
O1 Zn2 Zn4 42.31(4) . . ?
O1 Zn2 O2 84.00(6) . . ?
O1 Zn2 O4 84.09(6) . . ?
O2 Zn2 Zn1 41.76(4) . . ?
O2 Zn2 Zn3 41.66(4) . . ?
O2 Zn2 Zn4 85.61(4) . . ?
O4 Zn2 Zn1 86.14(4) . . ?
O4 Zn2 Zn3 41.86(4) . . ?
O4 Zn2 Zn4 42.11(4) . . ?
O4 Zn2 O2 83.35(6) . . ?
C7 Zn2 Zn1 140.26(7) . . ?
C7 Zn2 Zn3 143.17(8) . . ?
C7 Zn2 Zn4 150.55(8) . . ?
C7 Zn2 O1 131.24(9) . . ?
C7 Zn2 O2 123.83(9) . . ?
C7 Zn2 O4 133.11(8) . . ?
Zn3 Zn4 Zn1 59.526(10) . . ?
Zn3 Zn4 Zn2 61.073(10) . . ?
Zn2 Zn4 Zn1 59.457(10) . . ?
O1 Zn4 Zn1 41.90(4) . . ?
O1 Zn4 Zn3 86.15(4) . . ?
O1 Zn4 Zn2 41.81(4) . . ?
O1 Zn4 O3 84.08(6) . . ?
O3 Zn4 Zn1 42.34(4) . . ?
O3 Zn4 Zn3 42.19(4) . . ?
O3 Zn4 Zn2 86.67(4) . . ?
O4 Zn4 Zn1 85.29(4) . . ?
O4 Zn4 Zn3 43.01(5) . . ?
O4 Zn4 Zn2 42.36(4) . . ?
O4 Zn4 O1 83.84(6) . . ?
O4 Zn4 O3 84.84(6) . . ?
C19 Zn4 Zn1 141.17(8) . . ?
C19 Zn4 Zn3 146.73(7) . . ?
C19 Zn4 Zn2 145.82(7) . . ?
C19 Zn4 O1 126.83(8) . . ?
C19 Zn4 O3 127.14(8) . . ?
C19 Zn4 O4 133.52(9) . . ?
Zn2 O1 Zn1 95.29(6) . . ?
Zn2 O1 Zn4 95.88(6) . . ?
Zn4 O1 Zn1 96.27(6) . . ?
C25 O1 Zn1 119.74(13) . . ?
C25 O1 Zn2 124.13(14) . . ?
C25 O1 Zn4 119.19(14) . . ?
Zn1 O2 Zn3 95.56(6) . . ?
Zn1 O2 Zn2 94.83(6) . . ?
Zn3 O2 Zn2 95.96(6) . . ?
C26 O2 Zn1 123.75(14) . . ?
C26 O2 Zn3 118.99(13) . . ?
C26 O2 Zn2 121.16(14) . . ?
Zn3 O3 Zn1 94.57(6) . . ?
Zn3 O3 Zn4 95.18(7) . . ?
Zn4 O3 Zn1 95.77(6) . . ?
C27 O3 Zn1 116.27(16) . . ?
C27 O3 Zn3 126.72(16) . . ?
C27 O3 Zn4 121.30(15) . . ?
Zn2 O4 Zn3 96.58(7) . . ?
Zn4 O4 Zn3 94.56(7) . . ?
Zn4 O4 Zn2 95.53(6) . . ?
C28 O4 Zn3 117.58(15) . . ?
C28 O4 Zn2 120.82(16) . . ?
C28 O4 Zn4 125.19(15) . . ?
C24 C19 Zn4 123.25(19) . . ?
C24 C19 C20 115.2(2) . . ?
C20 C19 Zn4 121.52(19) . . ?
F17 C17 C18 121.0(2) . . ?
F17 C17 C16 119.4(2) . . ?
C16 C17 C18 119.6(2) . . ?
F18 C18 C17 117.4(2) . . ?
F18 C18 C13 119.6(2) . . ?
C17 C18 C13 123.0(2) . . ?
F16 C16 C17 120.7(2) . . ?
F16 C16 C15 119.9(2) . . ?
C17 C16 C15 119.4(2) . . ?
C6 C1 Zn1 125.75(19) . . ?
C2 C1 Zn1 119.30(19) . . ?
C2 C1 C6 115.0(2) . . ?
F14 C14 C13 119.2(2) . . ?
F14 C14 C15 117.0(2) . . ?
C13 C14 C15 123.8(2) . . ?
C18 C13 Zn3 123.41(18) . . ?
C14 C13 Zn3 121.46(17) . . ?
C14 C13 C18 115.1(2) . . ?
F15 C15 C16 119.3(2) . . ?
F15 C15 C14 121.6(2) . . ?
C16 C15 C14 119.0(2) . . ?
F24 C24 C19 119.6(2) . . ?
F24 C24 C23 117.1(2) . . ?
C19 C24 C23 123.3(3) . . ?
F6 C6 C1 119.6(2) . . ?
F6 C6 C5 117.1(2) . . ?
C1 C6 C5 123.3(3) . . ?
F20 C20 C19 119.2(2) . . ?
F20 C20 C21 117.0(2) . . ?
C21 C20 C19 123.8(3) . . ?
C8 C7 Zn2 123.5(2) . . ?
C12 C7 Zn2 120.9(2) . . ?
C12 C7 C8 115.3(2) . . ?
F8 C8 C7 119.9(2) . . ?
F8 C8 C9 117.1(3) . . ?
C7 C8 C9 123.0(3) . . ?
F23 C23 C24 120.5(3) . . ?
F23 C23 C22 120.4(2) . . ?
C22 C23 C24 119.1(3) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F22 C22 C23 120.1(3) . . ?
F22 C22 C21 119.6(3) . . ?
C23 C22 C21 120.2(2) . . ?
F21 C21 C20 121.7(3) . . ?
F21 C21 C22 119.9(2) . . ?
C20 C21 C22 118.4(3) . . ?
F2 C2 C1 118.8(2) . . ?
F2 C2 C3 117.2(3) . . ?
C1 C2 C3 124.0(3) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F4 C4 C5 120.6(3) . . ?
F4 C4 C3 119.6(3) . . ?
C5 C4 C3 119.8(2) . . ?
F9 C9 C8 120.6(3) . . ?
F9 C9 C10 120.2(3) . . ?
C10 C9 C8 119.2(3) . . ?
F12 C12 C7 119.0(2) . . ?
F12 C12 C11 117.5(3) . . ?
C7 C12 C11 123.6(3) . . ?
F5 C5 C6 121.1(3) . . ?
F5 C5 C4 119.6(3) . . ?
C4 C5 C6 119.2(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 C3 C2 121.0(3) . . ?
F3 C3 C4 120.3(3) . . ?
C4 C3 C2 118.7(3) . . ?
F10 C10 C9 120.1(3) . . ?
F10 C10 C11 119.5(3) . . ?
C9 C10 C11 120.4(3) . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F11 C11 C12 121.0(3) . . ?
F11 C11 C10 120.5(3) . . ?
C10 C11 C12 118.5(3) . . ?
C30 C29 C35 119.6(4) . . ?
C34 C29 C30 119.7(4) . . ?
C34 C29 C35 120.7(4) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C32 H32 120.8 . . ?
C33 C32 C31 118.5(4) . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H31 120.7 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 C1 C6 F6 2.2(3) . . . . ?
Zn1 C1 C6 C5 -178.27(19) . . . . ?
Zn1 C1 C2 F2 -2.6(3) . . . . ?
Zn1 C1 C2 C3 178.4(2) . . . . ?
Zn2 C7 C8 F8 5.0(3) . . . . ?
Zn2 C7 C8 C9 -173.2(2) . . . . ?
Zn2 C7 C12 F12 -5.0(4) . . . . ?
Zn2 C7 C12 C11 173.9(2) . . . . ?
Zn4 C19 C24 F24 -3.3(3) . . . . ?
Zn4 C19 C24 C23 176.59(19) . . . . ?
Zn4 C19 C20 F20 3.5(3) . . . . ?
Zn4 C19 C20 C21 -176.8(2) . . . . ?
F16 C16 C15 F15 -1.2(4) . . . . ?
F16 C16 C15 C14 -179.4(2) . . . . ?
F18 C18 C13 Zn3 -4.0(3) . . . . ?
F18 C18 C13 C14 178.4(2) . . . . ?
F24 C24 C23 F23 0.6(4) . . . . ?
F24 C24 C23 C22 -179.8(2) . . . . ?
F20 C20 C21 F21 0.2(4) . . . . ?
F20 C20 C21 C22 179.8(2) . . . . ?
F14 C14 C13 Zn3 4.5(3) . . . . ?
F14 C14 C13 C18 -177.9(2) . . . . ?
F14 C14 C15 F15 0.3(4) . . . . ?
F14 C14 C15 C16 178.4(2) . . . . ?
F17 C17 C18 F18 -0.5(3) . . . . ?
F17 C17 C18 C13 178.7(2) . . . . ?
F17 C17 C16 F16 0.9(4) . . . . ?
F17 C17 C16 C15 -178.1(2) . . . . ?
F6 C6 C5 F5 0.8(4) . . . . ?
F6 C6 C5 C4 179.5(2) . . . . ?
F8 C8 C9 F9 -1.0(4) . . . . ?
F8 C8 C9 C10 -179.8(2) . . . . ?
F23 C23 C22 F22 -1.6(4) . . . . ?
F23 C23 C22 C21 179.5(2) . . . . ?
F2 C2 C3 F3 -1.2(4) . . . . ?
F2 C2 C3 C4 -179.2(2) . . . . ?
F12 C12 C11 F11 -0.2(5) . . . . ?
F12 C12 C11 C10 179.4(3) . . . . ?
F4 C4 C5 F5 -0.3(4) . . . . ?
F4 C4 C5 C6 -179.0(2) . . . . ?
F4 C4 C3 F3 1.1(4) . . . . ?
F4 C4 C3 C2 179.1(2) . . . . ?
F22 C22 C21 F21 0.5(4) . . . . ?
F22 C22 C21 C20 -179.0(2) . . . . ?
F9 C9 C10 F10 1.6(4) . . . . ?
F9 C9 C10 C11 -177.9(3) . . . . ?
F10 C10 C11 F11 -0.4(5) . . . . ?
F10 C10 C11 C12 -179.9(3) . . . . ?
C19 C24 C23 F23 -179.3(2) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C19 C20 C21 F21 -179.6(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C17 C18 C13 Zn3 176.86(19) . . . . ?
C17 C18 C13 C14 -0.7(4) . . . . ?
C17 C16 C15 F15 177.8(2) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C18 C17 C16 F16 180.0(2) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C16 C17 C18 F18 -179.5(2) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C1 C6 C5 F5 -178.7(2) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 F3 177.7(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C13 C14 C15 F15 -178.9(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C15 C14 C13 Zn3 -176.3(2) . . . . ?
C15 C14 C13 C18 1.3(4) . . . . ?
C24 C19 C20 F20 -179.6(2) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C24 C23 C22 F22 178.9(2) . . . . ?
C24 C23 C22 C21 0.0(4) . . . . ?
C6 C1 C2 F2 177.7(2) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C20 C19 C24 F24 179.8(2) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
C7 C8 C9 F9 177.3(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C12 C11 F11 -179.1(3) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C8 C7 C12 F12 -179.8(2) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C8 C9 C10 F10 -179.5(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C23 C22 C21 F21 179.5(2) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C2 C1 C6 F6 -178.2(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C9 C10 C11 F11 179.1(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C12 C7 C8 F8 179.7(2) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C5 C4 C3 F3 -176.4(2) . . . . ?
C5 C4 C3 C2 1.6(4) . . . . ?
C3 C4 C5 F5 177.2(2) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C29 C34 C33 C32 0.5(6) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
C34 C29 C30 C31 0.6(6) . . . . ?
C33 C32 C31 C30 -0.1(6) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C35 C29 C30 C31 -178.9(4) . . . . ?
C35 C29 C34 C33 178.7(4) . . . . ?

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
C25 H25C F3 0.98 2.34 3.143(3) 139 2_666 yes


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_19EH039_JMG037
_database_code_depnum_ccdc_archive 'CCDC 2099647'
loop_
_audit_author_name
_audit_author_address
'Dr Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 O8 Zn7, C44 H54 O8 Zn7, 2(C7 H8)'
_chemical_formula_sum            'C102 H126 O16 Zn14'
_chemical_formula_weight         2523.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C7H8O1Zn1
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                   12.8055(5)
_cell_length_b                   14.5382(10)
_cell_length_c                   16.1933(10)
_cell_angle_alpha                66.616(6)
_cell_angle_beta                 75.238(4)
_cell_angle_gamma                85.544(4)
_cell_volume                     2674.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      21.9040
_cell_measurement_theta_min      1.8740
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.5302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.170
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 109.00   1.00   35.00    --   27.84  38.00  30.00  137
  2  ω    -15.00  42.00   1.00   35.00    --   27.84  77.00 120.00   57
  3  ω     39.00 122.00   1.00   35.00    --   27.84 178.00 -30.00   83
  4  ω    -48.00  66.00   1.00   35.00    --   27.84 -57.00-150.00  114
  5  ω    -42.00  71.00   1.00   35.00    --   27.84 -77.00 -30.00  113
  6  ω    -54.00  83.00   1.00   35.00    --   27.84 -38.00  60.00  137
  7  ω    -15.00  30.00   1.00   35.00    --  -25.00 -99.00 -30.00   45
  8  ω    -15.00  67.00   1.00   35.00    --   27.84 -99.00  30.00   82
  9  ω    -15.00  42.00   1.00   35.00    --   27.84  77.00 -60.00   57
 10  ω    -10.00 104.00   1.00   35.00    --   27.84  57.00  90.00  114
 11  ω    -28.00 109.00   1.00   35.00    --   27.84  38.00-150.00  137
 12  ω    -15.00  42.00   1.00   35.00    --   27.84  77.00-120.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0065545000
_diffrn_orient_matrix_UB_12      0.0267235000
_diffrn_orient_matrix_UB_13      0.0267650000
_diffrn_orient_matrix_UB_21      -0.0155706000
_diffrn_orient_matrix_UB_22      0.0446430000
_diffrn_orient_matrix_UB_23      -0.0327793000
_diffrn_orient_matrix_UB_31      -0.0547538000
_diffrn_orient_matrix_UB_32      -0.0109655000
_diffrn_orient_matrix_UB_33      0.0251318000
_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                5078
_reflns_number_total             19320
_reflns_special_details          
;
 _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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         19320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2263
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      0.903
_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)+(0.0001P)²+0.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6747(5)
 0.3253(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C26) = Uanis(C23) = Uanis(C25) = Uanis(C24)
Uanis(C2) = Uanis(C4) = Uanis(C3) = Uanis(C1)
Uanis(C27) = Uanis(C32) = Uanis(C28) = Uanis(C30) = Uanis(C31) = Uanis(C29)
Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C14) = Uanis(C13) = Uanis(C12)
Uanis(C15) = Uanis(C20) = Uanis(C16) = Uanis(C18) = Uanis(C19) = Uanis(C17)
Uanis(C39) = Uanis(C015) = Uanis(C42) = Uanis(C40) = Uanis(C41) = Uanis(C43)
Uanis(C37) = Uanis(C33) = Uanis(C38) = Uanis(C34) = Uanis(C36) = Uanis(C35)
Uanis(O2) = Uanis(O4) = Uanis(O3) = Uanis(O1)
Uanis(C7) = Uanis(C5) = Uanis(C8) = Uanis(C6)
Uanis(O7) = Uanis(O5) = Uanis(O8) = Uanis(O6)
Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(C44) = Uanis(C50) = Uanis(C48) =
Uanis(C49)
4.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C16(H16), C26(H26), C37(H37), C18(H18), C19(H19),
 C32(H32), C28(H28), C10(H10), C17(H17), C015(H015), C46(H46), C38(H38),
 C34(H34), C42(H42), C23(H23), C25(H25), C30(H30), C36(H36), C11(H11), C35(H35),
  C31(H31), C50(H50), C48(H48), C14(H14), C41(H41), C49(H49), C29(H29),
 C47(H47), C43(H43), C13(H13), C12(H12), C24(H24)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C6(H6A,
 H6B,H6C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn7 Zn 1.0000 1.0000 0.5000 0.0300(6) Uani 1 2 d S T P . .
Zn3 Zn 0.69006(10) 0.85155(10) 0.01805(9) 0.0399(5) Uani 1 1 d . . . . .
Zn4 Zn 0.5000 1.0000 0.0000 0.0324(6) Uani 1 2 d S T P . .
Zn8 Zn 0.94698(10) 0.83910(11) 0.43151(9) 0.0378(4) Uani 1 1 d . . . . .
Zn5 Zn 0.79020(10) 0.86602(10) 0.59409(9) 0.0400(5) Uani 1 1 d . . . . .
Zn6 Zn 1.00736(11) 0.77163(11) 0.61547(10) 0.0395(5) Uani 1 1 d . . . . .
Zn2 Zn 0.52926(10) 0.84513(11) 0.19295(9) 0.0410(5) Uani 1 1 d . . . . .
Zn1 Zn 0.46165(11) 0.77104(11) 0.06273(10) 0.0417(5) Uani 1 1 d . . . . .
O8 O 0.8722(5) 0.9516(5) 0.4651(4) 0.0265(9) Uani 1 1 d . . . . .
O7 O 1.0628(5) 0.8697(5) 0.4814(4) 0.0265(9) Uani 1 1 d . . . . .
O6 O 0.9243(5) 0.8944(5) 0.6297(4) 0.0265(9) Uani 1 1 d . . . . .
O1 O 0.4176(5) 0.8756(5) 0.1170(4) 0.0317(10) Uani 1 1 d . . . . .
O3 O 0.6203(5) 0.9497(5) 0.0745(4) 0.0317(10) Uani 1 1 d . . . . .
O4 O 0.5602(5) 0.8852(5) -0.0406(5) 0.0317(10) Uani 1 1 d . . . . .
O2 O 0.5851(5) 0.7499(5) 0.1257(4) 0.0317(10) Uani 1 1 d . . . . .
O5 O 0.8800(5) 0.7549(5) 0.5663(4) 0.0265(9) Uani 1 1 d . . . . .
C39 C 0.9526(10) 0.8003(11) 0.3334(9) 0.0702(19) Uani 1 1 d . . . . .
C21 C 0.5232(9) 0.8130(9) 0.3183(8) 0.0552(17) Uani 1 1 d . . . . .
C15 C 0.8423(8) 0.8269(9) -0.0305(7) 0.0487(17) Uani 1 1 d . . . . .
C20 C 0.8722(9) 0.7354(9) -0.0411(7) 0.0487(17) Uani 1 1 d . . . . .
H20 H 0.8176 0.6882 -0.0249 0.058 Uiso 1 1 calc R . . . .
C8 C 0.8170(8) 1.0208(8) 0.4049(7) 0.0509(19) Uani 1 1 d . . . . .
H8A H 0.7464 1.0293 0.4392 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.8103 0.9973 0.3588 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.8561 1.0839 0.3752 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.4372(8) 0.7670(8) 0.3919(7) 0.0552(17) Uani 1 1 d . . . . .
H22 H 0.3756 0.7534 0.3780 0.066 Uiso 1 1 calc R . . . .
C16 C 0.9243(8) 0.8951(9) -0.0544(7) 0.0487(17) Uani 1 1 d . . . . .
H16 H 0.9086 0.9553 -0.0469 0.058 Uiso 1 1 calc R . . . .
C27 C 0.6348(8) 0.8524(10) 0.6551(8) 0.0556(18) Uani 1 1 d . . . . .
C26 C 0.6157(9) 0.8309(9) 0.3487(7) 0.0552(17) Uani 1 1 d . . . . .
H26 H 0.6803 0.8587 0.3059 0.066 Uiso 1 1 calc R . . . .
C37 C 1.2173(10) 0.6080(9) 0.7764(8) 0.0625(19) Uani 1 1 d . . . . .
H37 H 1.2867 0.6179 0.7800 0.075 Uiso 1 1 calc R . . . .
C4 C 0.5800(8) 0.8914(8) -0.1330(7) 0.0512(19) Uani 1 1 d . . . . .
H4A H 0.5929 0.9601 -0.1754 0.077 Uiso 1 1 calc GR . . . .
H4B H 0.5182 0.8650 -0.1406 0.077 Uiso 1 1 calc GR . . . .
H4C H 0.6421 0.8531 -0.1454 0.077 Uiso 1 1 calc GR . . . .
C3 C 0.6898(8) 1.0161(7) 0.0899(7) 0.0512(19) Uani 1 1 d . . . . .
H3A H 0.7309 0.9758 0.1330 0.077 Uiso 1 1 calc GR . . . .
H3B H 0.6451 1.0598 0.1147 0.077 Uiso 1 1 calc GR . . . .
H3C H 0.7381 1.0553 0.0321 0.077 Uiso 1 1 calc GR . . . .
C2 C 0.6159(8) 0.6511(8) 0.1783(7) 0.0512(19) Uani 1 1 d . . . . .
H2A H 0.6262 0.6112 0.1419 0.077 Uiso 1 1 calc GR . . . .
H2B H 0.5600 0.6207 0.2339 0.077 Uiso 1 1 calc GR . . . .
H2C H 0.6820 0.6552 0.1945 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.9113(8) 0.9042(8) 0.7157(7) 0.0509(19) Uani 1 1 d . . . . .
H6A H 0.9768 0.8858 0.7363 0.076 Uiso 1 1 calc GR . . . .
H6B H 0.8529 0.8609 0.7611 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.8956 0.9724 0.7078 0.076 Uiso 1 1 calc GR . . . .
C18 C 1.0524(9) 0.7837(9) -0.0999(7) 0.0487(17) Uani 1 1 d . . . . .
H18 H 1.1229 0.7716 -0.1260 0.058 Uiso 1 1 calc R . . . .
C19 C 0.9737(8) 0.7123(9) -0.0731(7) 0.0487(17) Uani 1 1 d . . . . .
H19 H 0.9898 0.6504 -0.0767 0.058 Uiso 1 1 calc R . . . .
C9 C 0.3813(10) 0.6697(10) 0.0550(9) 0.075(2) Uani 1 1 d . . . . .
C33 C 1.0775(10) 0.6717(9) 0.7006(8) 0.0625(19) Uani 1 1 d . . . . .
C32 C 0.5594(8) 0.9243(9) 0.6398(8) 0.0556(18) Uani 1 1 d . . . . .
H32 H 0.5821 0.9884 0.5964 0.067 Uiso 1 1 calc R . . . .
C28 C 0.5962(8) 0.7578(9) 0.7249(8) 0.0556(18) Uani 1 1 d . . . . .
H28 H 0.6451 0.7066 0.7398 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4133(10) 0.5733(9) 0.0743(8) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.4819 0.5592 0.0850 0.090 Uiso 1 1 calc R . . . .
C17 C 1.0295(8) 0.8753(9) -0.0892(7) 0.0487(17) Uani 1 1 d . . . . .
H17 H 1.0847 0.9218 -0.1055 0.058 Uiso 1 1 calc R . . . .
C5 C 0.8361(8) 0.6543(8) 0.5988(7) 0.0509(19) Uani 1 1 d . . . . .
H5A H 0.7853 0.6543 0.5643 0.076 Uiso 1 1 calc GR . . . .
H5B H 0.8002 0.6320 0.6635 0.076 Uiso 1 1 calc GR . . . .
H5C H 0.8936 0.6100 0.5902 0.076 Uiso 1 1 calc GR . . . .
C015 C 0.9544(9) 0.7485(10) 0.1757(8) 0.0702(19) Uani 1 1 d . . . . .
H015 H 0.9533 0.7305 0.1269 0.084 Uiso 1 1 calc R . . . .
C46 C 0.8102(10) 0.4432(9) 0.4913(10) 0.0802(19) Uani 1 1 d . . . . .
H46 H 0.8423 0.4490 0.4310 0.096 Uiso 1 1 calc R . . . .
C38 C 1.1804(10) 0.6826(9) 0.7093(8) 0.0625(19) Uani 1 1 d . . . . .
H38 H 1.2228 0.7398 0.6700 0.075 Uiso 1 1 calc R . . . .
C45 C 0.7082(11) 0.4816(10) 0.5137(10) 0.0802(19) Uani 1 1 d . . . . .
C34 C 1.0233(10) 0.5879(9) 0.7618(8) 0.0625(19) Uani 1 1 d . . . . .
H34 H 0.9534 0.5789 0.7590 0.075 Uiso 1 1 calc R . . . .
C42 C 0.9044(9) 0.6894(9) 0.2684(8) 0.0702(19) Uani 1 1 d . . . . .
H42 H 0.8709 0.6286 0.2827 0.084 Uiso 1 1 calc R . . . .
C23 C 0.4339(9) 0.7385(9) 0.4873(7) 0.0552(17) Uani 1 1 d . . . . .
H23 H 0.3739 0.7048 0.5334 0.066 Uiso 1 1 calc R . . . .
C1 C 0.3060(8) 0.8802(8) 0.1587(7) 0.0512(19) Uani 1 1 d . . . . .
H1A H 0.2983 0.8817 0.2187 0.077 Uiso 1 1 calc GR . . . .
H1B H 0.2680 0.8224 0.1653 0.077 Uiso 1 1 calc GR . . . .
H1C H 0.2765 0.9398 0.1202 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.6047(9) 0.8059(8) 0.4400(7) 0.0552(17) Uani 1 1 d . . . . .
H25 H 0.6628 0.8213 0.4574 0.066 Uiso 1 1 calc R . . . .
C7 C 1.1747(8) 0.8670(8) 0.4368(7) 0.0509(19) Uani 1 1 d . . . . .
H7A H 1.1807 0.8416 0.3894 0.076 Uiso 1 1 calc GR . . . .
H7B H 1.2122 0.8242 0.4818 0.076 Uiso 1 1 calc GR . . . .
H7C H 1.2061 0.9335 0.4093 0.076 Uiso 1 1 calc GR . . . .
C30 C 0.4171(9) 0.8124(9) 0.7479(8) 0.0556(18) Uani 1 1 d . . . . .
H30 H 0.3434 0.8001 0.7738 0.067 Uiso 1 1 calc R . . . .
C40 C 1.0027(9) 0.8561(9) 0.2419(7) 0.0702(19) Uani 1 1 d . . . . .
H40A H 1.0779 0.8628 0.2405 0.084 Uiso 1 1 calc R . . . .
H40B H 0.9734 0.9226 0.2281 0.084 Uiso 1 1 calc R . . . .
C36 C 1.1679(9) 0.5230(9) 0.8376(8) 0.0625(19) Uani 1 1 d . . . . .
H36 H 1.1996 0.4747 0.8813 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3583(9) 0.4987(10) 0.0793(8) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.3885 0.4357 0.0926 0.090 Uiso 1 1 calc R . . . .
C35 C 1.0651(10) 0.5124(9) 0.8304(8) 0.0625(19) Uani 1 1 d . . . . .
H35 H 1.0234 0.4552 0.8711 0.075 Uiso 1 1 calc R . . . .
C31 C 0.4542(8) 0.9085(9) 0.6835(8) 0.0556(18) Uani 1 1 d . . . . .
H31 H 0.4064 0.9609 0.6712 0.067 Uiso 1 1 calc R . . . .
C44 C 0.6552(8) 0.5285(9) 0.4265(8) 0.0802(19) Uani 1 1 d . . . . .
H44A H 0.6370 0.5968 0.4164 0.120 Uiso 1 1 calc GR . . . .
H44B H 0.5911 0.4905 0.4386 0.120 Uiso 1 1 calc GR . . . .
H44C H 0.7059 0.5264 0.3722 0.120 Uiso 1 1 calc GR . . . .
C50 C 0.6613(11) 0.4707(9) 0.6006(9) 0.0802(19) Uani 1 1 d . . . . .
H50 H 0.5909 0.4920 0.6138 0.096 Uiso 1 1 calc R . . . .
C48 C 0.8112(10) 0.3896(9) 0.6515(9) 0.0802(19) Uani 1 1 d . . . . .
H48 H 0.8459 0.3562 0.6988 0.096 Uiso 1 1 calc R . . . .
C14 C 0.2794(10) 0.6798(9) 0.0447(8) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.2487 0.7423 0.0346 0.090 Uiso 1 1 calc R . . . .
C41 C 1.0034(9) 0.8322(9) 0.1631(8) 0.0702(19) Uani 1 1 d . . . . .
H41 H 1.0382 0.8753 0.1036 0.084 Uiso 1 1 calc R . . . .
C49 C 0.7166(11) 0.4262(9) 0.6770(10) 0.0802(19) Uani 1 1 d . . . . .
H49 H 0.6878 0.4243 0.7365 0.096 Uiso 1 1 calc R . . . .
C29 C 0.4860(8) 0.7377(9) 0.7730(8) 0.0556(18) Uani 1 1 d . . . . .
H29 H 0.4624 0.6756 0.8199 0.067 Uiso 1 1 calc R . . . .
C47 C 0.8648(10) 0.3934(9) 0.5669(9) 0.0802(19) Uani 1 1 d . . . . .
H47 H 0.9326 0.3660 0.5568 0.096 Uiso 1 1 calc R . . . .
C43 C 0.9046(9) 0.7213(9) 0.3406(8) 0.0702(19) Uani 1 1 d . . . . .
H43 H 0.8659 0.6809 0.3997 0.084 Uiso 1 1 calc R . . . .
C13 C 0.2168(9) 0.6041(9) 0.0479(9) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.1478 0.6177 0.0382 0.090 Uiso 1 1 calc R . . . .
C12 C 0.2546(10) 0.5125(9) 0.0649(9) 0.075(2) Uani 1 1 d . . . . .
H12 H 0.2143 0.4608 0.0670 0.090 Uiso 1 1 calc R . . . .
C24 C 0.5182(8) 0.7612(9) 0.5078(8) 0.0552(17) Uani 1 1 d . . . . .
H24 H 0.5178 0.7463 0.5693 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn7 Zn8 3.1389(14) . ?
Zn7 Zn8 3.1389(14) 2_776 ?
Zn7 Zn5 3.1152(12) . ?
Zn7 Zn5 3.1152(12) 2_776 ?
Zn7 Zn6 3.1051(15) . ?
Zn7 Zn6 3.1051(15) 2_776 ?
Zn7 O8 2.112(6) . ?
Zn7 O8 2.113(6) 2_776 ?
Zn7 O7 2.103(6) 2_776 ?
Zn7 O7 2.103(6) . ?
Zn7 O6 2.084(6) . ?
Zn7 O6 2.084(6) 2_776 ?
Zn3 Zn4 3.1164(14) . ?
Zn3 Zn2 3.0197(19) . ?
Zn3 Zn1 3.0381(19) . ?
Zn3 O3 2.023(7) . ?
Zn3 O4 2.053(7) . ?
Zn3 O2 2.024(6) . ?
Zn3 C15 1.970(10) . ?
Zn4 Zn3 3.1165(14) 2_675 ?
Zn4 Zn2 3.1390(15) . ?
Zn4 Zn2 3.1390(15) 2_675 ?
Zn4 Zn1 3.1095(15) . ?
Zn4 Zn1 3.1095(15) 2_675 ?
Zn4 O1 2.129(6) 2_675 ?
Zn4 O1 2.129(6) . ?
Zn4 O3 2.106(6) . ?
Zn4 O3 2.106(6) 2_675 ?
Zn4 O4 2.055(7) . ?
Zn4 O4 2.055(7) 2_675 ?
Zn8 Zn5 3.0194(19) . ?
Zn8 Zn6 3.028(2) . ?
Zn8 O8 2.020(7) . ?
Zn8 O7 2.012(6) . ?
Zn8 O5 2.021(6) . ?
Zn8 C39 1.869(13) . ?
Zn5 Zn6 3.042(2) . ?
Zn5 O8 2.009(6) . ?
Zn5 O6 2.062(6) . ?
Zn5 O5 2.040(6) . ?
Zn5 C27 1.970(10) . ?
Zn6 O7 2.040(6) . ?
Zn6 O6 2.068(6) . ?
Zn6 O5 2.056(6) . ?
Zn6 C33 1.912(13) . ?
Zn2 Zn1 3.039(2) . ?
Zn2 O1 2.030(7) . ?
Zn2 O3 2.043(6) . ?
Zn2 O2 2.065(7) . ?
Zn2 C21 1.876(12) . ?
Zn1 O1 2.018(7) . ?
Zn1 O4 2.048(6) . ?
Zn1 O2 2.032(7) . ?
Zn1 C9 1.922(12) . ?
O8 C8 1.387(10) . ?
O7 C7 1.437(9) . ?
O6 C6 1.423(10) . ?
O1 C1 1.426(9) . ?
O3 C3 1.491(10) . ?
O4 C4 1.420(10) . ?
O2 C2 1.435(10) . ?
O5 C5 1.449(10) . ?
C39 C40 1.382(14) . ?
C39 C43 1.296(14) . ?
C21 C22 1.376(12) . ?
C21 C26 1.469(14) . ?
C15 C20 1.420(13) . ?
C15 C16 1.374(13) . ?
C20 C19 1.340(12) . ?
C22 C23 1.421(13) . ?
C16 C17 1.378(11) . ?
C27 C32 1.358(14) . ?
C27 C28 1.415(14) . ?
C26 C25 1.346(12) . ?
C37 C38 1.353(14) . ?
C37 C36 1.319(13) . ?
C18 C19 1.365(13) . ?
C18 C17 1.409(13) . ?
C9 C10 1.363(15) . ?
C9 C14 1.346(14) . ?
C33 C38 1.387(14) . ?
C33 C34 1.331(13) . ?
C32 C31 1.342(12) . ?
C28 C29 1.416(12) . ?
C10 C11 1.304(13) . ?
C015 C42 1.405(13) . ?
C015 C41 1.332(13) . ?
C46 C45 1.398(16) . ?
C46 C47 1.471(15) . ?
C45 C44 1.604(16) . ?
C45 C50 1.332(15) . ?
C34 C35 1.404(14) . ?
C42 C43 1.418(14) . ?
C23 C24 1.308(13) . ?
C25 C24 1.335(12) . ?
C30 C31 1.399(14) . ?
C30 C29 1.344(14) . ?
C40 C41 1.446(13) . ?
C36 C35 1.376(14) . ?
C11 C12 1.392(15) . ?
C50 C49 1.479(16) . ?
C48 C49 1.319(14) . ?
C48 C47 1.349(14) . ?
C14 C13 1.388(14) . ?
C13 C12 1.326(14) . ?

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
Zn8 Zn7 Zn8 180.0 . 2_776 ?
Zn5 Zn7 Zn8 122.26(4) 2_776 . ?
Zn5 Zn7 Zn8 122.26(4) . 2_776 ?
Zn5 Zn7 Zn8 57.74(4) 2_776 2_776 ?
Zn5 Zn7 Zn8 57.73(4) . . ?
Zn5 Zn7 Zn5 180.0 . 2_776 ?
Zn6 Zn7 Zn8 121.98(4) 2_776 . ?
Zn6 Zn7 Zn8 58.02(4) 2_776 2_776 ?
Zn6 Zn7 Zn8 121.98(4) . 2_776 ?
Zn6 Zn7 Zn8 58.02(4) . . ?
Zn6 Zn7 Zn5 58.56(4) 2_776 2_776 ?
Zn6 Zn7 Zn5 121.43(4) 2_776 . ?
Zn6 Zn7 Zn5 58.56(4) . . ?
Zn6 Zn7 Zn5 121.44(4) . 2_776 ?
Zn6 Zn7 Zn6 180.00(5) . 2_776 ?
O8 Zn7 Zn8 39.50(18) 2_776 2_776 ?
O8 Zn7 Zn8 140.50(18) . 2_776 ?
O8 Zn7 Zn8 39.50(18) . . ?
O8 Zn7 Zn8 140.50(18) 2_776 . ?
O8 Zn7 Zn5 140.32(17) 2_776 . ?
O8 Zn7 Zn5 39.68(17) 2_776 2_776 ?
O8 Zn7 Zn5 39.68(17) . . ?
O8 Zn7 Zn5 140.32(17) . 2_776 ?
O8 Zn7 Zn6 98.53(19) . 2_776 ?
O8 Zn7 Zn6 98.53(19) 2_776 . ?
O8 Zn7 Zn6 81.47(19) . . ?
O8 Zn7 Zn6 81.47(19) 2_776 2_776 ?
O8 Zn7 O8 180.0 . 2_776 ?
O7 Zn7 Zn8 140.77(17) 2_776 . ?
O7 Zn7 Zn8 140.77(17) . 2_776 ?
O7 Zn7 Zn8 39.23(17) . . ?
O7 Zn7 Zn8 39.23(17) 2_776 2_776 ?
O7 Zn7 Zn5 98.34(16) . 2_776 ?
O7 Zn7 Zn5 98.34(16) 2_776 . ?
O7 Zn7 Zn5 81.66(16) 2_776 2_776 ?
O7 Zn7 Zn5 81.66(16) . . ?
O7 Zn7 Zn6 40.70(17) 2_776 2_776 ?
O7 Zn7 Zn6 139.30(17) . 2_776 ?
O7 Zn7 Zn6 40.70(17) . . ?
O7 Zn7 Zn6 139.30(17) 2_776 . ?
O7 Zn7 O8 101.7(2) 2_776 . ?
O7 Zn7 O8 101.7(2) . 2_776 ?
O7 Zn7 O8 78.3(2) . . ?
O7 Zn7 O8 78.3(2) 2_776 2_776 ?
O7 Zn7 O7 180.00(14) . 2_776 ?
O6 Zn7 Zn8 82.83(18) 2_776 2_776 ?
O6 Zn7 Zn8 97.17(18) 2_776 . ?
O6 Zn7 Zn8 97.17(18) . 2_776 ?
O6 Zn7 Zn8 82.83(18) . . ?
O6 Zn7 Zn5 41.03(17) . . ?
O6 Zn7 Zn5 138.97(17) 2_776 . ?
O6 Zn7 Zn5 41.03(17) 2_776 2_776 ?
O6 Zn7 Zn5 138.97(17) . 2_776 ?
O6 Zn7 Zn6 41.39(17) . . ?
O6 Zn7 Zn6 138.61(17) . 2_776 ?
O6 Zn7 Zn6 41.39(17) 2_776 2_776 ?
O6 Zn7 Zn6 138.61(17) 2_776 . ?
O6 Zn7 O8 80.2(2) 2_776 2_776 ?
O6 Zn7 O8 99.8(2) . 2_776 ?
O6 Zn7 O8 99.8(2) 2_776 . ?
O6 Zn7 O8 80.2(2) . . ?
O6 Zn7 O7 81.4(2) 2_776 2_776 ?
O6 Zn7 O7 81.4(2) . . ?
O6 Zn7 O7 98.6(2) . 2_776 ?
O6 Zn7 O7 98.6(2) 2_776 . ?
O6 Zn7 O6 180.0(3) 2_776 . ?
Zn2 Zn3 Zn4 61.51(4) . . ?
Zn2 Zn3 Zn1 60.22(5) . . ?
Zn1 Zn3 Zn4 60.68(4) . . ?
O3 Zn3 Zn4 42.01(19) . . ?
O3 Zn3 Zn2 42.29(18) . . ?
O3 Zn3 Zn1 85.35(18) . . ?
O3 Zn3 O4 82.2(3) . . ?
O3 Zn3 O2 84.7(3) . . ?
O4 Zn3 Zn4 40.7(2) . . ?
O4 Zn3 Zn2 85.31(18) . . ?
O4 Zn3 Zn1 42.12(18) . . ?
O2 Zn3 Zn4 87.2(2) . . ?
O2 Zn3 Zn2 42.9(2) . . ?
O2 Zn3 Zn1 41.59(19) . . ?
O2 Zn3 O4 83.4(3) . . ?
C15 Zn3 Zn4 147.6(3) . . ?
C15 Zn3 Zn2 142.5(3) . . ?
C15 Zn3 Zn1 142.4(4) . . ?
C15 Zn3 O3 132.1(4) . . ?
C15 Zn3 O4 132.0(4) . . ?
C15 Zn3 O2 125.2(4) . . ?
Zn3 Zn4 Zn3 180.00(3) . 2_675 ?
Zn3 Zn4 Zn2 122.27(4) . 2_675 ?
Zn3 Zn4 Zn2 122.27(4) 2_675 . ?
Zn3 Zn4 Zn2 57.73(4) 2_675 2_675 ?
Zn3 Zn4 Zn2 57.73(4) . . ?
Zn2 Zn4 Zn2 180.0 2_675 . ?
Zn1 Zn4 Zn3 121.58(4) . 2_675 ?
Zn1 Zn4 Zn3 58.42(4) . . ?
Zn1 Zn4 Zn3 121.58(4) 2_675 . ?
Zn1 Zn4 Zn3 58.42(4) 2_675 2_675 ?
Zn1 Zn4 Zn2 121.80(4) 2_675 . ?
Zn1 Zn4 Zn2 58.20(4) 2_675 2_675 ?
Zn1 Zn4 Zn2 121.80(4) . 2_675 ?
Zn1 Zn4 Zn2 58.20(4) . . ?
Zn1 Zn4 Zn1 180.0 2_675 . ?
O1 Zn4 Zn3 98.57(17) . 2_675 ?
O1 Zn4 Zn3 81.43(17) . . ?
O1 Zn4 Zn3 81.43(17) 2_675 2_675 ?
O1 Zn4 Zn3 98.57(17) 2_675 . ?
O1 Zn4 Zn2 140.18(17) 2_675 . ?
O1 Zn4 Zn2 39.82(17) . . ?
O1 Zn4 Zn2 39.82(17) 2_675 2_675 ?
O1 Zn4 Zn2 140.18(17) . 2_675 ?
O1 Zn4 Zn1 40.09(18) . . ?
O1 Zn4 Zn1 139.91(18) 2_675 . ?
O1 Zn4 Zn1 40.09(18) 2_675 2_675 ?
O1 Zn4 Zn1 139.91(18) . 2_675 ?
O1 Zn4 O1 180.0(3) . 2_675 ?
O3 Zn4 Zn3 40.00(19) 2_675 2_675 ?
O3 Zn4 Zn3 140.00(19) . 2_675 ?
O3 Zn4 Zn3 140.00(19) 2_675 . ?
O3 Zn4 Zn3 40.00(19) . . ?
O3 Zn4 Zn2 40.08(16) 2_675 2_675 ?
O3 Zn4 Zn2 139.92(16) 2_675 . ?
O3 Zn4 Zn2 40.08(16) . . ?
O3 Zn4 Zn2 139.92(16) . 2_675 ?
O3 Zn4 Zn1 82.19(19) 2_675 2_675 ?
O3 Zn4 Zn1 82.19(19) . . ?
O3 Zn4 Zn1 97.81(19) . 2_675 ?
O3 Zn4 Zn1 97.81(19) 2_675 . ?
O3 Zn4 O1 79.4(2) 2_675 2_675 ?
O3 Zn4 O1 79.4(2) . . ?
O3 Zn4 O1 100.6(2) . 2_675 ?
O3 Zn4 O1 100.6(2) 2_675 . ?
O3 Zn4 O3 180.0 . 2_675 ?
O4 Zn4 Zn3 139.37(19) 2_675 . ?
O4 Zn4 Zn3 40.63(19) 2_675 2_675 ?
O4 Zn4 Zn3 139.37(19) . 2_675 ?
O4 Zn4 Zn3 40.63(19) . . ?
O4 Zn4 Zn2 97.83(19) 2_675 . ?
O4 Zn4 Zn2 97.83(19) . 2_675 ?
O4 Zn4 Zn2 82.17(19) . . ?
O4 Zn4 Zn2 82.17(19) 2_675 2_675 ?
O4 Zn4 Zn1 40.63(17) 2_675 2_675 ?
O4 Zn4 Zn1 40.63(17) . . ?
O4 Zn4 Zn1 139.37(17) 2_675 . ?
O4 Zn4 Zn1 139.37(17) . 2_675 ?
O4 Zn4 O1 99.9(2) 2_675 . ?
O4 Zn4 O1 80.1(2) 2_675 2_675 ?
O4 Zn4 O1 80.1(2) . . ?
O4 Zn4 O1 99.9(2) . 2_675 ?
O4 Zn4 O3 80.1(3) . . ?
O4 Zn4 O3 99.9(3) . 2_675 ?
O4 Zn4 O3 99.9(3) 2_675 . ?
O4 Zn4 O3 80.1(3) 2_675 2_675 ?
O4 Zn4 O4 180.0 2_675 . ?
Zn5 Zn8 Zn7 60.74(4) . . ?
Zn5 Zn8 Zn6 60.41(5) . . ?
Zn6 Zn8 Zn7 60.43(4) . . ?
O8 Zn8 Zn7 41.69(17) . . ?
O8 Zn8 Zn5 41.33(19) . . ?
O8 Zn8 Zn6 84.9(2) . . ?
O8 Zn8 O5 83.1(3) . . ?
O7 Zn8 Zn7 41.36(19) . . ?
O7 Zn8 Zn5 85.56(18) . . ?
O7 Zn8 Zn6 42.01(18) . . ?
O7 Zn8 O8 82.5(3) . . ?
O7 Zn8 O5 84.1(2) . . ?
O5 Zn8 Zn7 86.59(19) . . ?
O5 Zn8 Zn5 42.20(18) . . ?
O5 Zn8 Zn6 42.49(18) . . ?
C39 Zn8 Zn7 149.0(4) . . ?
C39 Zn8 Zn5 141.8(4) . . ?
C39 Zn8 Zn6 142.1(4) . . ?
C39 Zn8 O8 132.6(5) . . ?
C39 Zn8 O7 132.4(4) . . ?
C39 Zn8 O5 124.4(5) . . ?
Zn8 Zn5 Zn7 61.53(4) . . ?
Zn8 Zn5 Zn6 59.94(5) . . ?
Zn6 Zn5 Zn7 60.55(4) . . ?
O8 Zn5 Zn7 42.16(18) . . ?
O8 Zn5 Zn8 41.61(19) . . ?
O8 Zn5 Zn6 84.68(19) . . ?
O8 Zn5 O6 83.2(2) . . ?
O8 Zn5 O5 82.9(3) . . ?
O6 Zn5 Zn7 41.55(18) . . ?
O6 Zn5 Zn8 86.28(18) . . ?
O6 Zn5 Zn6 42.62(18) . . ?
O5 Zn5 Zn7 86.92(17) . . ?
O5 Zn5 Zn8 41.74(18) . . ?
O5 Zn5 Zn6 42.24(18) . . ?
O5 Zn5 O6 84.5(2) . . ?
C27 Zn5 Zn7 148.8(4) . . ?
C27 Zn5 Zn8 140.6(3) . . ?
C27 Zn5 Zn6 143.1(4) . . ?
C27 Zn5 O8 131.7(4) . . ?
C27 Zn5 O6 132.8(4) . . ?
C27 Zn5 O5 124.3(4) . . ?
Zn8 Zn6 Zn7 61.55(4) . . ?
Zn8 Zn6 Zn5 59.65(5) . . ?
Zn5 Zn6 Zn7 60.88(4) . . ?
O7 Zn6 Zn7 42.22(18) . . ?
O7 Zn6 Zn8 41.30(18) . . ?
O7 Zn6 Zn5 84.48(19) . . ?
O7 Zn6 O6 83.3(3) . . ?
O7 Zn6 O5 82.5(2) . . ?
O6 Zn6 Zn7 41.78(17) . . ?
O6 Zn6 Zn8 85.96(19) . . ?
O6 Zn6 Zn5 42.48(18) . . ?
O5 Zn6 Zn7 86.92(19) . . ?
O5 Zn6 Zn8 41.60(17) . . ?
O5 Zn6 Zn5 41.82(18) . . ?
O5 Zn6 O6 84.0(2) . . ?
C33 Zn6 Zn7 144.1(4) . . ?
C33 Zn6 Zn8 145.5(4) . . ?
C33 Zn6 Zn5 143.3(4) . . ?
C33 Zn6 O7 132.2(4) . . ?
C33 Zn6 O6 128.5(4) . . ?
C33 Zn6 O5 129.0(4) . . ?
Zn3 Zn2 Zn4 60.76(4) . . ?
Zn3 Zn2 Zn1 60.19(5) . . ?
Zn1 Zn2 Zn4 60.41(4) . . ?
O1 Zn2 Zn3 85.46(18) . . ?
O1 Zn2 Zn4 42.19(17) . . ?
O1 Zn2 Zn1 41.20(19) . . ?
O1 Zn2 O3 83.2(2) . . ?
O1 Zn2 O2 82.6(3) . . ?
O3 Zn2 Zn3 41.8(2) . . ?
O3 Zn2 Zn4 41.60(18) . . ?
O3 Zn2 Zn1 85.0(2) . . ?
O3 Zn2 O2 83.2(3) . . ?
O2 Zn2 Zn3 41.88(17) . . ?
O2 Zn2 Zn4 85.9(2) . . ?
O2 Zn2 Zn1 41.70(18) . . ?
C21 Zn2 Zn3 139.5(4) . . ?
C21 Zn2 Zn4 150.1(4) . . ?
C21 Zn2 Zn1 143.1(4) . . ?
C21 Zn2 O1 134.7(4) . . ?
C21 Zn2 O3 131.2(4) . . ?
C21 Zn2 O2 123.9(4) . . ?
Zn3 Zn1 Zn4 60.91(4) . . ?
Zn3 Zn1 Zn2 59.59(5) . . ?
Zn2 Zn1 Zn4 61.39(4) . . ?
O1 Zn1 Zn3 85.16(18) . . ?
O1 Zn1 Zn4 42.79(18) . . ?
O1 Zn1 Zn2 41.49(19) . . ?
O1 Zn1 O4 82.9(3) . . ?
O1 Zn1 O2 83.7(3) . . ?
O4 Zn1 Zn3 42.25(19) . . ?
O4 Zn1 Zn4 40.81(19) . . ?
O4 Zn1 Zn2 84.9(2) . . ?
O2 Zn1 Zn3 41.40(18) . . ?
O2 Zn1 Zn4 87.2(2) . . ?
O2 Zn1 Zn2 42.53(19) . . ?
O2 Zn1 O4 83.3(3) . . ?
C9 Zn1 Zn3 142.2(4) . . ?
C9 Zn1 Zn4 145.5(4) . . ?
C9 Zn1 Zn2 145.2(4) . . ?
C9 Zn1 O1 132.6(4) . . ?
C9 Zn1 O4 129.8(4) . . ?
C9 Zn1 O2 127.1(5) . . ?
Zn8 O8 Zn7 98.8(3) . . ?
Zn5 O8 Zn7 98.2(3) . . ?
Zn5 O8 Zn8 97.1(3) . . ?
C8 O8 Zn7 119.9(6) . . ?
C8 O8 Zn8 118.9(6) . . ?
C8 O8 Zn5 119.2(6) . . ?
Zn8 O7 Zn7 99.4(3) . . ?
Zn8 O7 Zn6 96.7(3) . . ?
Zn6 O7 Zn7 97.1(3) . . ?
C7 O7 Zn7 120.2(6) . . ?
C7 O7 Zn8 120.2(6) . . ?
C7 O7 Zn6 118.3(6) . . ?
Zn5 O6 Zn7 97.4(3) . . ?
Zn5 O6 Zn6 94.9(3) . . ?
Zn6 O6 Zn7 96.8(3) . . ?
C6 O6 Zn7 125.3(6) . . ?
C6 O6 Zn5 119.3(6) . . ?
C6 O6 Zn6 116.8(6) . . ?
Zn2 O1 Zn4 98.0(3) . . ?
Zn1 O1 Zn4 97.1(3) . . ?
Zn1 O1 Zn2 97.3(3) . . ?
C1 O1 Zn4 120.8(6) . . ?
C1 O1 Zn2 120.6(6) . . ?
C1 O1 Zn1 117.9(6) . . ?
Zn3 O3 Zn4 98.0(3) . . ?
Zn3 O3 Zn2 95.9(3) . . ?
Zn2 O3 Zn4 98.3(2) . . ?
C3 O3 Zn3 119.5(5) . . ?
C3 O3 Zn4 124.8(6) . . ?
C3 O3 Zn2 114.7(6) . . ?
Zn3 O4 Zn4 98.7(3) . . ?
Zn1 O4 Zn3 95.6(3) . . ?
Zn1 O4 Zn4 98.6(3) . . ?
C4 O4 Zn3 116.3(6) . . ?
C4 O4 Zn4 124.0(6) . . ?
C4 O4 Zn1 118.3(6) . . ?
Zn3 O2 Zn2 95.2(3) . . ?
Zn3 O2 Zn1 97.0(3) . . ?
Zn1 O2 Zn2 95.8(3) . . ?
C2 O2 Zn3 122.8(5) . . ?
C2 O2 Zn2 118.6(6) . . ?
C2 O2 Zn1 121.2(6) . . ?
Zn8 O5 Zn5 96.1(3) . . ?
Zn8 O5 Zn6 95.9(2) . . ?
Zn5 O5 Zn6 95.9(3) . . ?
C5 O5 Zn8 123.6(5) . . ?
C5 O5 Zn5 121.9(5) . . ?
C5 O5 Zn6 117.1(6) . . ?
C40 C39 Zn8 124.3(10) . . ?
C43 C39 Zn8 125.0(11) . . ?
C43 C39 C40 110.6(13) . . ?
C22 C21 Zn2 125.7(9) . . ?
C22 C21 C26 112.1(11) . . ?
C26 C21 Zn2 122.1(8) . . ?
C20 C15 Zn3 120.6(9) . . ?
C16 C15 Zn3 122.7(9) . . ?
C16 C15 C20 116.7(11) . . ?
C19 C20 C15 124.5(12) . . ?
C21 C22 C23 126.0(11) . . ?
C15 C16 C17 120.7(12) . . ?
C32 C27 Zn5 127.7(10) . . ?
C32 C27 C28 115.3(11) . . ?
C28 C27 Zn5 117.1(9) . . ?
C25 C26 C21 118.3(11) . . ?
C36 C37 C38 128.5(15) . . ?
C19 C18 C17 121.7(11) . . ?
C20 C19 C18 117.1(12) . . ?
C10 C9 Zn1 123.9(11) . . ?
C14 C9 Zn1 124.3(11) . . ?
C14 C9 C10 111.0(12) . . ?
C38 C33 Zn6 124.7(10) . . ?
C34 C33 Zn6 119.4(11) . . ?
C34 C33 C38 115.7(13) . . ?
C31 C32 C27 124.0(12) . . ?
C27 C28 C29 122.6(12) . . ?
C11 C10 C9 127.1(15) . . ?
C16 C17 C18 119.2(12) . . ?
C41 C015 C42 114.9(13) . . ?
C45 C46 C47 117.4(14) . . ?
C37 C38 C33 118.3(13) . . ?
C46 C45 C44 112.2(14) . . ?
C50 C45 C46 121.1(17) . . ?
C50 C45 C44 126.5(15) . . ?
C33 C34 C35 124.0(14) . . ?
C015 C42 C43 120.8(12) . . ?
C24 C23 C22 117.7(11) . . ?
C24 C25 C26 126.1(12) . . ?
C29 C30 C31 121.3(12) . . ?
C39 C40 C41 126.2(12) . . ?
C37 C36 C35 113.6(14) . . ?
C10 C11 C12 120.5(14) . . ?
C36 C35 C34 120.0(13) . . ?
C32 C31 C30 119.4(12) . . ?
C45 C50 C49 122.7(15) . . ?
C49 C48 C47 129.4(16) . . ?
C9 C14 C13 124.9(14) . . ?
C015 C41 C40 120.1(12) . . ?
C48 C49 C50 112.7(14) . . ?
C30 C29 C28 117.1(12) . . ?
C48 C47 C46 116.4(14) . . ?
C39 C43 C42 127.4(13) . . ?
C12 C13 C14 120.6(14) . . ?
C13 C12 C11 115.9(13) . . ?
C23 C24 C25 119.5(12) . . ?


# start Validation Reply Form
_vrf_PLAT026_19EH039_JMG037      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        26% Check 
RESPONSE: Crystals of the compound are twinned and diffract poorly below 
1.5 angstrom. For this reason low redundancy of data was obtained even after 
merging twinned data.
;
_vrf_PLAT341_19EH039_JMG037      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01795 Ang.  
RESPONSE: Low bond precision origins in poor diffraction of a crystal. 
Atoms were refined using EADP, equalizing thermal elipsoids within a molecule.
;
# end Validation Reply Form

_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6747(5) 15051 29603 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3253(5) 15025 29603 nmt -0.9996 0.0006 -0.0009 0.0569 0.9996 -0.7243 0.0013
-0.0011 -0.9997

_twin_special_details            
;
Component 2 rotated by -179.9433° 
 around [-0.00 1.00 -0.00] (reciprocal) or [0.03 0.94 -0.34] (direct)
;
