# Electronic Supplementary Material (ESI) for Analytical Methods.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cihzn_autored
_database_code_depnum_ccdc_archive 'CCDC 2305336'
loop_
_audit_author_name
_audit_author_address
'Avanish Kumar Singh'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        CIH-Zn
_chemical_formula_moiety         'C34 H24 F N6 O11 P Zn2'
_chemical_formula_sum            'C34 H24 F N6 O11 P Zn2'
_chemical_formula_weight         873.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6235(3)
_cell_length_b                   12.0608(5)
_cell_length_c                   16.9201(7)
_cell_angle_alpha                77.785(4)
_cell_angle_beta                 87.986(3)
_cell_angle_gamma                77.824(3)
_cell_volume                     2266.04(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8064
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.7100
_cell_measurement_theta_min      2.6690
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29742
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -12.00   0.50   16.62    --  -40.83 125.00  54.00   52
  2  ω    -85.00 -46.00   0.50   16.62    --  -40.83 125.00  54.00   78
  3  ω   -106.00 -66.00   0.50   16.62    --  -40.83-147.00 170.00   80
  4  ω   -100.00 -55.00   0.50   16.62    --  -40.83 147.00-140.00   90
  5  ω     39.00  64.00   0.50   16.62    --   40.83-125.00 -24.00   50
  6  ω     48.00  77.00   0.50   16.62    --   40.83-147.00 170.00   58
  7  ω   -104.00 -79.00   0.50   16.62    --  -82.50-147.00 170.00   50
  8  ω   -144.00 -73.00   0.50   16.62    --  -82.50-125.00 -24.00  142
  9  ω    -77.00 -52.00   0.50   16.62    --  -82.50 125.00  54.00   50
 10  ω    100.00 125.00   0.50   16.62    --  104.00 147.00-140.00   50
 11  ω     76.00 113.00   0.50   16.62    --  104.00-125.00 -24.00   74
 12  ω    117.00 144.00   0.50   16.62    --  104.00 125.00  54.00   54
 13  ω    100.00 128.00   0.50   16.62    --  104.00-147.00 170.00   56
 14  ω    -15.00  29.00   0.50   16.62    --  -40.83  21.00 -60.00   88
 15  ω   -100.00 -18.00   0.50   16.62    --  -40.83 -77.00   0.00  164
 16  ω    -17.00  35.00   0.50   16.62    --  -40.83  11.00  90.00  104
 17  ω     -2.00  32.00   0.50   16.62    --  -40.83  11.00 150.00   68
 18  ω    -19.00  30.00   0.50   16.62    --  -40.83  21.00   0.00   98
 19  ω   -109.00 -28.00   0.50   16.62    --  -40.83 -32.00 150.00  162
 20  ω     28.00  76.00   0.50   16.62    --   40.83-104.00-150.00   96
 21  ω     14.00  55.00   0.50   16.62    --   40.83  77.00-120.00   82
 22  ω     66.00 105.00   0.50   16.62    --   40.83  77.00-120.00   78
 23  ω    -25.00   3.00   0.50   16.62    --   40.83 -43.00   0.00   56
 24  ω     20.00  68.00   0.50   16.62    --   40.83-104.00-120.00   96
 25  ω     11.00  37.00   0.50   16.62    --   40.83 -43.00   0.00   52
 26  ω     17.00  43.00   0.50   16.62    --   40.83 -43.00 120.00   52
 27  ω    -25.00   1.00   0.50   16.62    --   40.83 -21.00  60.00   52
 28  ω    -21.00  13.00   0.50   16.62    --   40.83 -43.00 120.00   68
 29  ω    -47.00 -15.00   0.50   16.62    --  -82.50  42.00 -30.00   64
 30  ω   -106.00 -68.00   0.50   16.62    --  -82.50 -25.00-150.00   76
 31  ω    -46.00 -16.00   0.50   16.62    --  -82.50  42.00  30.00   60
 32  ω    -54.00 -20.00   0.50   16.62    --  -82.50  50.00  90.00   68
 33  ω    -44.00 -15.00   0.50   16.62    --  -82.50  42.00 120.00   58
 34  ω    -46.00 -21.00   0.50   16.62    --  -82.50  42.00-150.00   50
 35  ω    -57.00 -31.00   0.50   16.62    --  -82.50  50.00-120.00   52
 36  ω   -140.00-109.00   0.50   16.62    --  -82.50 -25.00-150.00   62
 37  ω    -87.00 -62.00   0.50   16.62    --  -82.50 147.00-140.00   50
 38  ω     61.00  89.00   0.50   16.62    --  104.00 -77.00 -90.00   56
 39  ω    103.00 138.00   0.50   16.62    --  104.00 111.00 -30.00   70
 40  ω     46.00 118.00   0.50   16.62    --  104.00-133.00 150.00  144
 41  ω     36.00  63.00   0.50   16.62    --  104.00 -68.00-180.00   54
 42  ω    102.00 170.00   0.50   16.62    --  104.00 111.00   0.00  136
 43  ω     83.00 108.00   0.50   16.62    --  104.00  68.00  90.00   50
 44  ω     71.00 118.00   0.50   16.62    --  104.00-133.00 -30.00   94
 45  ω     50.00 114.00   0.50   16.62    --  104.00-133.00 120.00  128
 46  ω     36.00  83.00   0.50   16.62    --  104.00 -68.00   0.00   94
 47  ω     36.00  61.00   0.50   16.62    --  104.00 -68.00  30.00   50
 48  ω     86.00 116.00   0.50   16.62    --  104.00-133.00  30.00   60
 49  ω     90.00 174.00   0.50   16.62    --  104.00  25.00-180.00  168
 50  ω     39.00  84.00   0.50   16.62    --  104.00-133.00-150.00   90
 51  ω     39.00  66.00   0.50   16.62    --  104.00-133.00 -90.00   54
 52  ω     90.00 172.00   0.50   16.62    --  104.00  33.00 120.00  164
 53  ω     85.00 130.00   0.50   16.62    --  104.00  50.00   0.00   90
 54  ω    106.00 170.00   0.50   16.62    --  104.00  42.00  60.00  128
 55  ω     65.00 101.00   0.50   16.62    --  104.00 -93.00   0.00   72
 56  ω     33.00  59.00   0.50   16.62    --  104.00 -93.00   0.00   52
 57  ω    135.00 166.00   0.50   16.62    --  104.00  93.00  30.00   62
 58  ω     43.00  81.00   0.50   16.62    --  104.00-133.00-120.00   76
 59  ω    103.00 139.00   0.50   16.62    --  104.00 178.00   0.00   72
 60  ω     85.00 110.00   0.50   16.62    --  104.00-116.00  25.78   50
 61  ω     54.00  80.00   0.50   16.62    --  104.00-116.00  25.78   52
 62  ω     63.00  92.00   0.50   16.62    --  104.00 178.00   0.00   58
 63  ω    103.00 136.00   0.50   16.62    --  104.00 111.00 -90.00   66
 64  ω    145.00 170.00   0.50   16.62    --  104.00 111.00 -60.00   50
 65  ω     40.00  67.00   0.50   16.62    --  104.00-133.00 -30.00   54
 66  ω     65.00  91.00   0.50   16.62    --  104.00 -77.00-150.00   52
 67  ω     35.00  94.00   0.50   16.62    --  104.00 -77.00 -60.00  118
 68  ω    107.00 139.00   0.50   16.62    --  104.00 111.00 -60.00   64
 69  ω    104.00 170.00   0.50   16.62    --  104.00 111.00-180.00  132
 70  ω     91.00 118.00   0.50   16.62    --  104.00-133.00-180.00   54
 71  ω     44.00 108.00   0.50   16.62    --  104.00-111.00-180.00  128
 72  ω     38.00  73.00   0.50   16.62    --  104.00 -77.00 120.00   70
 73  ω     38.00  66.00   0.50   16.62    --  104.00 -68.00 -60.00   56
 74  ω    152.00 177.00   0.50   16.62    --  104.00  93.00-150.00   50
 75  ω    129.00 172.00   0.50   16.62    --  104.00  68.00  90.00   86
 76  ω     42.00  67.00   0.50   16.62    --  104.00-111.00-120.00   50
 77  ω    104.00 136.00   0.50   16.62    --  104.00  93.00-150.00   64
 78  ω     71.00  99.00   0.50   16.62    --  104.00 178.00 120.00   56
 79  ω     58.00  84.00   0.50   16.62    --  104.00 -77.00   0.00   52
 80  ω     35.00  63.00   0.50   16.62    --  104.00 -77.00 -30.00   56
 81  ω     68.00 100.00   0.50   16.62    --  104.00-111.00-120.00   64
 82  ω     58.00  84.00   0.50   16.62    --  104.00 -93.00 -90.00   52
 83  ω     55.00  80.00   0.50   16.62    --  104.00-133.00-180.00   50
 84  ω    145.00 170.00   0.50   16.62    --  104.00 133.00-120.00   50
 85  ω     58.00  83.00   0.50   16.62    --  104.00 -68.00 150.00   50
 86  ω     37.00  63.00   0.50   16.62    --  104.00 -59.00   0.00   52
 87  ω    108.00 133.00   0.50   16.62    --  104.00 111.00-150.00   50
 88  ω     38.00  67.00   0.50   16.62    --  104.00 -59.00-180.00   58
 89  ω     82.00 107.00   0.50   16.62    --  104.00-111.00-150.00   50
 90  ω     44.00  70.00   0.50   16.62    --  104.00-111.00 -60.00   52
 91  ω     38.00  64.00   0.50   16.62    --  104.00-111.00  30.00   52
 92  ω     91.00 126.00   0.50   16.62    --  104.00 133.00-120.00   70
 93  ω    119.00 145.00   0.50   16.62    --  104.00  42.00 -30.00   52
 94  ω     36.00  61.00   0.50   16.62    --  104.00 -59.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095519000
_diffrn_orient_matrix_UB_12      -0.0569938000
_diffrn_orient_matrix_UB_13      0.0898315000
_diffrn_orient_matrix_UB_21      -0.0072653000
_diffrn_orient_matrix_UB_22      0.1181113000
_diffrn_orient_matrix_UB_23      0.0231699000
_diffrn_orient_matrix_UB_31      -0.1350634000
_diffrn_orient_matrix_UB_32      0.0256238000
_diffrn_orient_matrix_UB_33      -0.0085279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6720
_reflns_number_total             8843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+2.8574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C17(H17), C21(H21), C14(H14), C16(H16), C15(H15), C30(H30),
 C19(H19), C7(H7), C31(H31), C3(H3), C20(H20), C33(H33), C2(H2), C18(H18),
 C4(H4)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C11(H11a,H11b,H11c)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O8(H8)
;
_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 0.45564(5) 0.13248(5) 0.80166(4) 0.03819(19) Uani 1 1 d . . . . .
Zn2 Zn 0.16943(5) 0.89000(5) 0.61315(4) 0.03919(19) Uani 1 1 d . . . . .
P1 P 0.26074(10) 0.09549(11) 0.68482(8) 0.0413(3) Uani 1 1 d . . . . .
O7 O 0.2114(3) 1.1667(3) 0.4249(2) 0.0436(8) Uani 1 1 d . . . . .
O6 O 0.1516(3) 1.0285(3) 0.5085(2) 0.0423(8) Uani 1 1 d . . . . .
O5 O 0.2267(3) 0.7314(3) 0.6904(2) 0.0442(8) Uani 1 1 d . . . . .
O2 O 0.2176(3) 0.0857(3) 0.9848(2) 0.0483(8) Uani 1 1 d . . . . .
O4 O 0.6184(3) 0.1147(3) 0.7586(2) 0.0505(9) Uani 1 1 d . . . . .
O3 O 0.3471(3) 0.1371(3) 0.8999(2) 0.0552(10) Uani 1 1 d . . . . .
O10 O 0.2521(3) -0.0202(3) 0.6777(3) 0.0572(10) Uani 1 1 d . . . . .
N5 N 0.3543(3) 0.6980(3) 0.5862(2) 0.0414(9) Uani 1 1 d . . . . .
O1 O -0.0995(4) 0.0153(4) 1.1518(3) 0.0645(11) Uani 1 1 d . . . . .
H1 H -0.119889 -0.035700 1.186108 0.097 Uiso 1 1 calc R U . . .
N3 N 1.0095(3) -0.0687(4) 0.6692(3) 0.0428(9) Uani 1 1 d . . . . .
N6 N 0.3166(3) 0.8157(3) 0.5536(2) 0.0367(8) Uani 1 1 d . . . . .
N2 N 0.6463(3) -0.0710(3) 0.8383(3) 0.0412(9) Uani 1 1 d . . . . .
N4 N 0.4127(3) 0.3102(3) 0.7684(3) 0.0419(9) Uani 1 1 d . . . . .
O9 O 0.3774(3) 0.0881(4) 0.7156(3) 0.0701(12) Uani 1 1 d . . . . .
N1 N 0.5359(3) -0.0305(3) 0.8687(3) 0.0408(9) Uani 1 1 d . . . . .
O11 O 0.1722(4) 0.1428(4) 0.7385(3) 0.0724(13) Uani 1 1 d . . . . .
O8 O 0.2949(4) 1.4801(4) 0.2292(3) 0.0769(14) Uani 1 1 d . . . . .
H8 H 0.349490 1.499212 0.201293 0.115 Uiso 1 1 calc R U . . .
C13 C 0.7945(4) -0.0184(4) 0.7460(3) 0.0373(10) Uani 1 1 d . . . . .
C12 C 0.6776(4) 0.0124(4) 0.7843(3) 0.0379(10) Uani 1 1 d . . . . .
C26 C 0.3463(4) 0.9801(4) 0.4543(3) 0.0343(9) Uani 1 1 d . . . . .
C23 C 0.3027(4) 0.6681(4) 0.6548(3) 0.0378(10) Uani 1 1 d . . . . .
C27 C 0.2343(4) 1.0550(4) 0.4661(3) 0.0365(10) Uani 1 1 d . . . . .
C28 C 0.4220(4) 1.0282(4) 0.4002(3) 0.0382(10) Uani 1 1 d . . . . .
H28 H 0.493853 0.981537 0.391426 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3777(4) 0.8580(4) 0.4932(3) 0.0379(10) Uani 1 1 d . . . . .
C17 C 0.9481(4) 0.0394(4) 0.6585(3) 0.0431(11) Uani 1 1 d . . . . .
H17 H 0.978706 0.098478 0.625991 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3414(4) 0.5427(4) 0.6951(3) 0.0391(10) Uani 1 1 d . . . . .
C29 C 0.3972(4) 1.1446(4) 0.3570(3) 0.0398(10) Uani 1 1 d . . . . .
C34 C 0.2892(4) 1.2120(4) 0.3706(3) 0.0415(10) Uani 1 1 d . . . . .
C5 C 0.1645(4) 0.0071(5) 1.0364(3) 0.0440(11) Uani 1 1 d . . . . .
C21 C 0.4509(4) 0.4791(4) 0.6791(3) 0.0458(12) Uani 1 1 d . . . . .
H21 H 0.501462 0.513549 0.642791 0.055 Uiso 1 1 calc R U . . .
F1 F 0.2488(5) 0.1724(5) 0.6041(3) 0.1159(17) Uani 1 1 d . . . . .
C8 C 0.3776(4) -0.0664(4) 0.9601(3) 0.0434(11) Uani 1 1 d . . . . .
C10 C 0.4913(4) -0.1051(4) 0.9212(3) 0.0405(10) Uani 1 1 d . . . . .
C9 C 0.3188(4) 0.0547(4) 0.9450(3) 0.0446(11) Uani 1 1 d . . . . .
C14 C 0.8622(4) -0.1310(4) 0.7592(3) 0.0423(11) Uani 1 1 d . . . . .
H14 H 0.836025 -0.190927 0.794303 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9681(4) -0.1532(4) 0.7201(3) 0.0450(12) Uani 1 1 d . . . . .
H16 H 1.012217 -0.228722 0.729066 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0045(5) -0.0277(5) 1.1211(3) 0.0519(13) Uani 1 1 d . . . . .
C15 C 0.8396(4) 0.0673(4) 0.6944(3) 0.0450(12) Uani 1 1 d . . . . .
H15 H 0.797134 0.143435 0.683759 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4711(5) 1.1944(4) 0.2986(3) 0.0472(12) Uani 1 1 d . . . . .
H30 H 0.543991 1.150600 0.288516 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4837(4) 0.3638(4) 0.7177(3) 0.0450(12) Uani 1 1 d . . . . .
H19 H 0.557855 0.322316 0.707863 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3263(5) -0.1434(5) 1.0128(3) 0.0492(12) Uani 1 1 d . . . . .
H7 H 0.363703 -0.221237 1.024001 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4377(5) 1.3051(5) 0.2569(4) 0.0528(13) Uani 1 1 d . . . . .
H31 H 0.487598 1.336328 0.218381 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0601(5) 0.0510(5) 1.0709(3) 0.0477(12) Uani 1 1 d . . . . .
H3 H 0.028352 0.130239 1.060850 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2183(5) -0.1094(4) 1.0512(3) 0.0486(12) Uani 1 1 d . . . . .
C25 C 0.4833(5) 0.7841(5) 0.4621(4) 0.0607(16) Uani 1 1 d . . . . .
H25A H 0.481459 0.703682 0.481084 0.091 Uiso 1 1 calc R U . . .
H25B H 0.553944 0.799496 0.481262 0.091 Uiso 1 1 calc R U . . .
H25C H 0.481927 0.802153 0.404022 0.091 Uiso 1 1 calc R U . . .
C20 C 0.2694(5) 0.4858(4) 0.7496(4) 0.0569(15) Uani 1 1 d . . . . .
H20 H 0.195744 0.525552 0.762045 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3291(5) 1.3728(5) 0.2711(4) 0.0527(13) Uani 1 1 d . . . . .
C33 C 0.2538(5) 1.3268(4) 0.3304(3) 0.0496(12) Uani 1 1 d . . . . .
H33 H 0.182688 1.371944 0.342275 0.060 Uiso 1 1 calc R U . . .
C2 C 0.0557(5) -0.1466(5) 1.1381(4) 0.0579(14) Uani 1 1 d . . . . .
H2 H 0.018698 -0.198585 1.172976 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3070(5) 0.3725(5) 0.7843(4) 0.0565(15) Uani 1 1 d . . . . .
H18 H 0.257839 0.336022 0.820604 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1595(5) -0.1856(6) 1.1034(4) 0.0642(16) Uani 1 1 d . . . . .
H4 H 0.192273 -0.264639 1.114575 0.077 Uiso 1 1 calc R U . . .
C11 C 0.5534(5) -0.2294(4) 0.9474(4) 0.0552(14) Uani 1 1 d . . . . .
H11A H 0.502848 -0.279031 0.938226 0.083 Uiso 1 1 calc R U . . .
H11B H 0.572871 -0.245270 1.003894 0.083 Uiso 1 1 calc R U . . .
H11C H 0.624138 -0.243392 0.916789 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.989(3) . ?
Zn1 O3 2.055(3) . ?
Zn1 N4 2.053(4) . ?
Zn1 O9 1.965(4) . ?
Zn1 N1 2.092(4) . ?
Zn2 O6 2.144(3) . ?
Zn2 O5 2.068(3) . ?
Zn2 O10 2.075(4) 1_565 ?
Zn2 N3 2.071(4) 1_465 ?
Zn2 N6 2.088(4) . ?
P1 O10 1.450(4) . ?
P1 O9 1.448(4) . ?
P1 O11 1.454(4) . ?
P1 F1 1.473(5) . ?
O7 C27 1.355(5) . ?
O7 C34 1.377(6) . ?
O6 C27 1.235(5) . ?
O5 C23 1.265(5) . ?
O2 C5 1.379(6) . ?
O2 C9 1.357(6) . ?
O4 C12 1.274(5) . ?
O3 C9 1.216(6) . ?
N5 N6 1.391(5) . ?
N5 C23 1.306(6) . ?
O1 H1 0.8200 . ?
O1 C1 1.343(6) . ?
N3 C17 1.327(6) . ?
N3 C16 1.349(6) . ?
N6 C24 1.299(6) . ?
N2 N1 1.395(5) . ?
N2 C12 1.312(6) . ?
N4 C19 1.333(6) . ?
N4 C18 1.349(6) . ?
N1 C10 1.301(6) . ?
O8 H8 0.8200 . ?
O8 C32 1.323(6) . ?
C13 C12 1.493(6) . ?
C13 C14 1.395(6) . ?
C13 C15 1.386(7) . ?
C26 C27 1.454(6) . ?
C26 C28 1.373(6) . ?
C26 C24 1.454(6) . ?
C23 C22 1.501(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.413(7) . ?
C24 C25 1.507(6) . ?
C17 H17 0.9300 . ?
C17 C15 1.387(6) . ?
C22 C21 1.391(6) . ?
C22 C20 1.394(7) . ?
C29 C34 1.385(7) . ?
C29 C30 1.408(7) . ?
C34 C33 1.389(7) . ?
C5 C3 1.379(7) . ?
C5 C6 1.386(7) . ?
C21 H21 0.9300 . ?
C21 C19 1.383(6) . ?
C8 C10 1.486(7) . ?
C8 C9 1.449(7) . ?
C8 C7 1.363(7) . ?
C10 C11 1.499(7) . ?
C14 H14 0.9300 . ?
C14 C16 1.380(7) . ?
C16 H16 0.9300 . ?
C1 C3 1.385(7) . ?
C1 C2 1.405(8) . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.354(7) . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.415(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(8) . ?
C3 H3 0.9300 . ?
C6 C4 1.405(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C18 1.352(7) . ?
C32 C33 1.410(7) . ?
C33 H33 0.9300 . ?
C2 H2 0.9300 . ?
C2 C4 1.359(8) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O3 148.18(17) . . ?
O4 Zn1 N4 96.27(15) . . ?
O4 Zn1 N1 78.41(14) . . ?
O3 Zn1 N1 83.86(15) . . ?
N4 Zn1 O3 90.24(15) . . ?
N4 Zn1 N1 157.78(18) . . ?
O9 Zn1 O4 99.50(17) . . ?
O9 Zn1 O3 109.76(18) . . ?
O9 Zn1 N4 101.15(19) . . ?
O9 Zn1 N1 101.01(19) . . ?
O5 Zn2 O6 161.42(12) . . ?
O5 Zn2 O10 94.16(16) . 1_565 ?
O5 Zn2 N3 95.87(14) . 1_465 ?
O5 Zn2 N6 77.52(13) . . ?
O10 Zn2 O6 91.56(15) 1_565 . ?
O10 Zn2 N6 98.27(15) 1_565 . ?
N3 Zn2 O6 101.45(14) 1_465 . ?
N3 Zn2 O10 93.24(17) 1_465 1_565 ?
N3 Zn2 N6 167.08(16) 1_465 . ?
N6 Zn2 O6 84.17(13) . . ?
O10 P1 O11 112.1(2) . . ?
O10 P1 F1 109.4(3) . . ?
O9 P1 O10 107.5(3) . . ?
O9 P1 O11 110.0(3) . . ?
O9 P1 F1 107.9(3) . . ?
O11 P1 F1 109.9(3) . . ?
C27 O7 C34 122.7(4) . . ?
C27 O6 Zn2 124.5(3) . . ?
C23 O5 Zn2 109.1(3) . . ?
C9 O2 C5 123.4(4) . . ?
C12 O4 Zn1 111.0(3) . . ?
C9 O3 Zn1 126.8(3) . . ?
P1 O10 Zn2 143.0(3) . 1_545 ?
C23 N5 N6 111.0(4) . . ?
C1 O1 H1 109.5 . . ?
C17 N3 Zn2 121.9(3) . 1_645 ?
C17 N3 C16 118.8(4) . . ?
C16 N3 Zn2 119.3(3) . 1_645 ?
N5 N6 Zn2 112.0(3) . . ?
C24 N6 Zn2 132.6(3) . . ?
C24 N6 N5 115.4(4) . . ?
C12 N2 N1 109.7(4) . . ?
C19 N4 Zn1 118.2(3) . . ?
C19 N4 C18 118.2(4) . . ?
C18 N4 Zn1 122.6(3) . . ?
P1 O9 Zn1 140.6(3) . . ?
N2 N1 Zn1 111.6(3) . . ?
C10 N1 Zn1 130.1(3) . . ?
C10 N1 N2 116.7(4) . . ?
C32 O8 H8 109.5 . . ?
C14 C13 C12 123.1(4) . . ?
C15 C13 C12 119.6(4) . . ?
C15 C13 C14 117.3(4) . . ?
O4 C12 N2 127.7(4) . . ?
O4 C12 C13 116.4(4) . . ?
N2 C12 C13 115.9(4) . . ?
C27 C26 C24 123.4(4) . . ?
C28 C26 C27 116.7(4) . . ?
C28 C26 C24 119.8(4) . . ?
O5 C23 N5 128.0(4) . . ?
O5 C23 C22 117.7(4) . . ?
N5 C23 C22 114.3(4) . . ?
O7 C27 C26 119.1(4) . . ?
O6 C27 O7 113.3(4) . . ?
O6 C27 C26 127.6(4) . . ?
C26 C28 H28 118.1 . . ?
C26 C28 C29 123.9(4) . . ?
C29 C28 H28 118.1 . . ?
N6 C24 C26 120.3(4) . . ?
N6 C24 C25 121.9(4) . . ?
C26 C24 C25 117.9(4) . . ?
N3 C17 H17 118.9 . . ?
N3 C17 C15 122.2(4) . . ?
C15 C17 H17 118.9 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 C20 117.6(4) . . ?
C20 C22 C23 121.5(4) . . ?
C34 C29 C28 116.9(4) . . ?
C34 C29 C30 118.1(4) . . ?
C30 C29 C28 124.8(4) . . ?
O7 C34 C29 120.7(4) . . ?
O7 C34 C33 117.1(4) . . ?
C29 C34 C33 122.2(5) . . ?
O2 C5 C3 116.9(5) . . ?
O2 C5 C6 119.0(4) . . ?
C3 C5 C6 124.1(5) . . ?
C22 C21 H21 120.4 . . ?
C19 C21 C22 119.2(4) . . ?
C19 C21 H21 120.4 . . ?
C9 C8 C10 121.3(4) . . ?
C7 C8 C10 121.1(5) . . ?
C7 C8 C9 117.7(5) . . ?
N1 C10 C8 119.7(4) . . ?
N1 C10 C11 122.3(4) . . ?
C8 C10 C11 117.9(4) . . ?
O2 C9 C8 118.7(4) . . ?
O3 C9 O2 112.4(4) . . ?
O3 C9 C8 128.9(5) . . ?
C13 C14 H14 120.1 . . ?
C16 C14 C13 119.8(4) . . ?
C16 C14 H14 120.1 . . ?
N3 C16 C14 122.0(4) . . ?
N3 C16 H16 119.0 . . ?
C14 C16 H16 119.0 . . ?
O1 C1 C3 116.9(5) . . ?
O1 C1 C2 122.4(5) . . ?
C3 C1 C2 120.7(5) . . ?
C13 C15 C17 120.0(4) . . ?
C13 C15 H15 120.0 . . ?
C17 C15 H15 120.0 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
N4 C19 C21 122.3(4) . . ?
N4 C19 H19 118.8 . . ?
C21 C19 H19 118.8 . . ?
C8 C7 H7 118.7 . . ?
C8 C7 C6 122.5(5) . . ?
C6 C7 H7 118.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C5 C3 C1 117.3(5) . . ?
C5 C3 H3 121.3 . . ?
C1 C3 H3 121.3 . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 C4 116.5(5) . . ?
C4 C6 C7 124.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C20 H20 120.1 . . ?
C18 C20 C22 119.8(5) . . ?
C18 C20 H20 120.1 . . ?
O8 C32 C31 120.8(5) . . ?
O8 C32 C33 119.2(5) . . ?
C31 C32 C33 120.0(5) . . ?
C34 C33 C32 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C1 C2 H2 120.1 . . ?
C4 C2 C1 119.8(5) . . ?
C4 C2 H2 120.1 . . ?
N4 C18 C20 122.8(5) . . ?
N4 C18 H18 118.6 . . ?
C20 C18 H18 118.6 . . ?
C6 C4 H4 119.2 . . ?
C2 C4 C6 121.6(6) . . ?
C2 C4 H4 119.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O11 0.82 1.80 2.621(6) 177.0 2_557 yes

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 O4 C12 N2 -7.0(7) . . . . ?
Zn1 O4 C12 C13 170.2(3) . . . . ?
Zn1 O3 C9 O2 -158.1(3) . . . . ?
Zn1 O3 C9 C8 21.7(8) . . . . ?
Zn1 N4 C19 C21 166.5(4) . . . . ?
Zn1 N4 C18 C20 -166.8(5) . . . . ?
Zn1 N1 C10 C8 -19.2(7) . . . . ?
Zn1 N1 C10 C11 163.6(4) . . . . ?
Zn2 O6 C27 O7 -156.0(3) . . . . ?
Zn2 O6 C27 C26 26.8(7) . . . . ?
Zn2 O5 C23 N5 10.4(7) . . . . ?
Zn2 O5 C23 C22 -170.3(3) . . . . ?
Zn2 N3 C17 C15 178.5(4) 1_645 . . . ?
Zn2 N3 C16 C14 179.9(4) 1_645 . . . ?
Zn2 N6 C24 C26 0.2(7) . . . . ?
Zn2 N6 C24 C25 179.2(4) . . . . ?
O7 C34 C33 C32 -176.3(5) . . . . ?
O5 C23 C22 C21 -155.1(5) . . . . ?
O5 C23 C22 C20 25.1(7) . . . . ?
O2 C5 C3 C1 178.2(5) . . . . ?
O2 C5 C6 C7 0.2(8) . . . . ?
O2 C5 C6 C4 -179.2(5) . . . . ?
O10 P1 O9 Zn1 -128.8(5) . . . . ?
N5 N6 C24 C26 179.9(4) . . . . ?
N5 N6 C24 C25 -1.1(7) . . . . ?
N5 C23 C22 C21 24.2(7) . . . . ?
N5 C23 C22 C20 -155.6(5) . . . . ?
O1 C1 C3 C5 -177.4(5) . . . . ?
O1 C1 C2 C4 178.1(6) . . . . ?
N3 C17 C15 C13 2.9(8) . . . . ?
N6 N5 C23 O5 1.0(7) . . . . ?
N6 N5 C23 C22 -178.2(4) . . . . ?
N2 N1 C10 C8 176.1(4) . . . . ?
N2 N1 C10 C11 -1.0(7) . . . . ?
O9 P1 O10 Zn2 -151.5(4) . . . 1_545 ?
N1 N2 C12 O4 -2.6(7) . . . . ?
N1 N2 C12 C13 -179.8(4) . . . . ?
O11 P1 O10 Zn2 87.5(5) . . . 1_545 ?
O11 P1 O9 Zn1 -6.5(6) . . . . ?
O8 C32 C33 C34 176.7(6) . . . . ?
C13 C14 C16 N3 0.4(8) . . . . ?
C12 N2 N1 Zn1 10.3(5) . . . . ?
C12 N2 N1 C10 177.7(4) . . . . ?
C12 C13 C14 C16 178.4(5) . . . . ?
C12 C13 C15 C17 -180.0(5) . . . . ?
C26 C28 C29 C34 -0.6(7) . . . . ?
C26 C28 C29 C30 -177.0(5) . . . . ?
C23 N5 N6 Zn2 -12.0(5) . . . . ?
C23 N5 N6 C24 168.2(4) . . . . ?
C23 C22 C21 C19 179.7(5) . . . . ?
C23 C22 C20 C18 179.5(6) . . . . ?
C27 O7 C34 C29 -1.5(7) . . . . ?
C27 O7 C34 C33 178.2(5) . . . . ?
C27 C26 C28 C29 0.5(7) . . . . ?
C27 C26 C24 N6 -14.4(7) . . . . ?
C27 C26 C24 C25 166.6(5) . . . . ?
C28 C26 C27 O7 -0.9(7) . . . . ?
C28 C26 C27 O6 176.2(5) . . . . ?
C28 C26 C24 N6 169.0(5) . . . . ?
C28 C26 C24 C25 -10.1(7) . . . . ?
C28 C29 C34 O7 1.1(7) . . . . ?
C28 C29 C34 C33 -178.6(5) . . . . ?
C28 C29 C30 C31 176.4(5) . . . . ?
C24 C26 C27 O7 -177.6(4) . . . . ?
C24 C26 C27 O6 -0.5(8) . . . . ?
C24 C26 C28 C29 177.4(5) . . . . ?
C17 N3 C16 C14 2.1(8) . . . . ?
C22 C21 C19 N4 1.8(9) . . . . ?
C22 C20 C18 N4 -0.2(10) . . . . ?
C29 C34 C33 C32 3.4(8) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
C34 O7 C27 O6 -176.1(4) . . . . ?
C34 O7 C27 C26 1.4(7) . . . . ?
C34 C29 C30 C31 0.1(8) . . . . ?
C5 O2 C9 O3 176.8(5) . . . . ?
C5 O2 C9 C8 -3.0(7) . . . . ?
C5 C6 C4 C2 -0.5(10) . . . . ?
C21 C22 C20 C18 -0.3(9) . . . . ?
F1 P1 O10 Zn2 -34.6(5) . . . 1_545 ?
F1 P1 O9 Zn1 113.3(5) . . . . ?
C8 C7 C6 C5 -2.0(9) . . . . ?
C8 C7 C6 C4 177.4(6) . . . . ?
C10 C8 C9 O2 -177.3(5) . . . . ?
C10 C8 C9 O3 2.9(9) . . . . ?
C10 C8 C7 C6 179.7(5) . . . . ?
C9 O2 C5 C3 -178.2(5) . . . . ?
C9 O2 C5 C6 2.3(8) . . . . ?
C9 C8 C10 N1 -4.3(8) . . . . ?
C9 C8 C10 C11 173.0(5) . . . . ?
C9 C8 C7 C6 1.2(8) . . . . ?
C14 C13 C12 O4 -170.9(5) . . . . ?
C14 C13 C12 N2 6.7(7) . . . . ?
C14 C13 C15 C17 -0.2(8) . . . . ?
C16 N3 C17 C15 -3.8(8) . . . . ?
C1 C2 C4 C6 0.7(10) . . . . ?
C15 C13 C12 O4 8.8(7) . . . . ?
C15 C13 C12 N2 -173.6(5) . . . . ?
C15 C13 C14 C16 -1.3(8) . . . . ?
C30 C29 C34 O7 177.7(5) . . . . ?
C30 C29 C34 C33 -2.0(8) . . . . ?
C30 C31 C32 O8 -178.4(6) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
C19 N4 C18 C20 1.5(9) . . . . ?
C7 C8 C10 N1 177.3(5) . . . . ?
C7 C8 C10 C11 -5.5(8) . . . . ?
C7 C8 C9 O2 1.2(7) . . . . ?
C7 C8 C9 O3 -178.6(6) . . . . ?
C7 C6 C4 C2 -179.9(6) . . . . ?
C31 C32 C33 C34 -2.9(9) . . . . ?
C3 C5 C6 C7 -179.2(5) . . . . ?
C3 C5 C6 C4 1.4(9) . . . . ?
C3 C1 C2 C4 -1.7(9) . . . . ?
C6 C5 C3 C1 -2.3(8) . . . . ?
C20 C22 C21 C19 -0.5(8) . . . . ?
C2 C1 C3 C5 2.4(8) . . . . ?
C18 N4 C19 C21 -2.3(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.563 0.500 -0.512 797.6 220.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.861
