# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_202_4_2_100
_database_code_depnum_ccdc_archive 'CCDC 2287500'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_202_4_2_100         
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       a/2         98 %Fit
RESPONSE: The correct cell is P21/c. The probable reason for the deviation of the angle is pseudomerohedral twinning
;
_vrf_PLAT112_202_4_2_100_2       
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       a/2         98 %Fit
RESPONSE: The correct cell is P21/c. The probable reason for the deviation of the angle is pseudomerohedral twinning
;
_audit_creation_date             2023-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'Adduct 2,4-di-tert-butyl-9-chlorobenzo[5,6][1,4]oxazino[2,3-b]phenoxazine with hexafluoroacetylacetonate zinc (II)'
_chemical_name_common            
'Adduct 2,4-di-tert-butyl-9-chlorobenzo[5,6][1,4]oxazino[2,3-b]phenoxazine with hexafluoroacetylacetonate zinc (II)'
_chemical_formula_moiety         'C62 H52 Cl2 F12 N4 O8 Zn'
_chemical_formula_sum            'C62 H52 Cl2 F12 N4 O8 Zn'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         1345.34
_exptl_crystal_recrystallization_method 'from heptane'
_chemical_melting_point          >548
_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      100.01(11)
_chemical_oxdiff_formula         'C62 H52 Cl2 F12 N4 O8 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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3426(2)
_cell_length_b                   25.5392(3)
_cell_length_c                   17.6668(2)
_cell_angle_alpha                90
_cell_angle_beta                 89.9910(10)
_cell_angle_gamma                90
_cell_volume                     6020.13(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29313
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      75.9830
_cell_measurement_theta_min      4.1710
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -12 -8 0.0309
0 12 8 0.0350
0 -8 -10 0.0358
6 -11 0 0.0664
0 0 -11 0.0369
3 -1 -11 0.0443
0 -13 7 0.0272
-1 -12 8 0.0318
0 12 -8 0.0289
1 15 -5 0.0306
0 16 1 0.0322
0 -14 -6 0.0336
0 14 6 0.0322
1 0 11 0.0365
1 5 -11 0.0324
2 -14 5 0.0349
2 -16 0 0.0306
-6 12 2 0.0513
-6 -11 1 0.1007
0 -16 -1 0.0324
2 -16 -2 0.0290
1 16 1 0.0336

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.057
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
0.8190 -12.1185 -7.7473 0.5427 -0.4138 0.7310
0.0949 11.5080 8.2522 -0.6083 0.4642 -0.6438
0.0678 -7.5597 -10.2075 0.8045 -0.2829 0.5223
6.3861 -11.1856 -0.1024 -0.2069 0.0752 0.9755
-0.4240 -0.3680 -11.4554 0.9801 -0.0244 0.1971
3.2886 -1.3157 -10.5754 0.8261 0.2466 0.5067
0.2964 -12.5842 7.4550 -0.7451 -0.5120 0.4273
-0.5121 -11.5557 8.1969 -0.7842 -0.5392 0.3070
-0.1246 12.3828 -7.6235 0.7545 0.5186 -0.4023
0.6680 14.9552 -4.8651 0.5260 0.6851 -0.5040
0.2852 16.4516 1.3223 0.0192 0.7004 -0.7135
0.2250 -14.2015 -5.9022 0.3796 -0.5540 0.7409
0.1075 14.1098 6.0126 -0.3962 0.5779 -0.7135
0.6233 -0.0169 11.4421 -0.9860 0.0253 -0.1649
0.8121 4.6117 -10.9677 0.9564 0.2841 0.0678
2.3132 -14.2571 4.9771 -0.5868 -0.4058 0.7007
2.2071 -16.0206 -0.1144 -0.1661 -0.4758 0.8637
-5.6993 11.9627 2.4424 0.0011 0.0092 -1.0000
-6.3243 -11.2950 0.6149 -0.0253 -0.9996 -0.0091
0.2630 -16.4220 -1.4922 -0.0149 -0.6527 0.7575
1.5363 -16.1010 -1.7856 -0.0117 -0.5317 0.8469
0.7838 16.4083 1.2270 0.0174 0.7407 -0.6716

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            108398
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.178
_diffrn_reflns_theta_min         3.461
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    5.00    --  -42.10 -49.00   0.00   99
  2  ω    -69.00  30.00   1.00    5.00    --  -42.10  49.00 148.00   99
  3  ω    -30.00  69.00   1.00    5.00    --   42.10 -49.00   0.00   99
  4  ω     16.00 115.00   1.00    5.00    --   42.10  49.00 148.00   99
  5  ω     39.00 139.00   1.00   20.00    --  112.00 -49.00   0.00  100
  6  ω     85.00 178.00   1.00   20.00    --  112.00  49.00 148.00   93
  7  ω   -116.00 -18.00   1.00    5.00    --  -42.10 -38.00-180.00   98
  8  ω    -92.00  -2.00   1.00    5.00    --  -42.10 125.00-120.00   90
  9  ω     23.00  98.00   1.00    5.00    --   42.10-125.00-180.00   75
 10  ω     84.00 178.00   1.00   20.00    --  112.00  30.00-150.00   94
 11  ω     30.00 110.00   1.00   20.00    --  112.00 -95.00  30.00   80
 12  ω     36.00 113.00   1.00   20.00    --  112.00-111.00 -60.00   77
 13  ω     36.00 113.00   1.00   20.00    --  112.00-111.00 150.00   77
 14  ω     39.00 138.00   1.00   20.00    --  112.00 -45.00 120.00   99
 15  ω     86.00 178.00   1.00   20.00    --  112.00  45.00 120.00   92
 16  ω     36.00 113.00   1.00   20.00    --  112.00-111.00 -90.00   77
 17  ω     30.00 110.00   1.00   20.00    --  112.00 -95.00  60.00   80
 18  ω     36.00 113.00   1.00   20.00    --  112.00-111.00-180.00   77
 19  ω     30.00 110.00   1.00   20.00    --  112.00 -95.00 120.00   80
 20  ω     32.00  90.00   1.00   20.00    --  112.00 -95.00-120.00   58
 21  ω     61.00  87.00   1.00   20.00    --  112.00-111.00 -30.00   26
 22  ω     79.00 178.00   1.00   20.00    --  112.00  77.00 -90.00   99
 23  ω     31.00 109.00   1.00   20.00    --  112.00 -95.00 -30.00   78
 24  ω     56.00  88.00   1.00   20.00    --  112.00 -95.00   0.00   32
 25  ω     86.00 112.00   1.00   20.00    --  112.00 178.00-180.00   26
 26  ω    130.00 177.00   1.00   20.00    --  112.00  61.00   0.00   47
 27  ω     43.00  69.00   1.00   20.00    --  112.00 -77.00 120.00   26
 28  ω     98.00 133.00   1.00   20.00    --  112.00 -77.00 120.00   35
 29  ω     74.00 127.00   1.00   20.00    --  112.00 178.00-120.00   53
 30  ω     84.00 175.00   1.00   20.00    --  112.00  61.00 -30.00   91
 31  ω     70.00 120.00   1.00   20.00    --  112.00  15.00  30.00   50
 32  ω     39.00  64.00   1.00   20.00    --  112.00-111.00-150.00   25
 33  ω     88.00 113.00   1.00   20.00    --  112.00-111.00-150.00   25
 34  ω    100.00 175.00   1.00   20.00    --  112.00 111.00-150.00   75
 35  ω    106.00 155.00   1.00   20.00    --  112.00 111.00  60.00   49
 36  ω    108.00 133.00   1.00   20.00    --  112.00  46.00   4.00   25
 37  ω     88.00 113.00   1.00   20.00    --  112.00-111.00  30.00   25
 38  ω    125.00 151.00   1.00   20.00    --  112.00 111.00   0.00   26
 39  ω    106.00 132.00   1.00   20.00    --  112.00  45.00-180.00   26
 40  ω    102.00 128.00   1.00   20.00    --  112.00 -61.00 120.00   26
 41  ω    -54.00 -29.00   1.00    5.00    --  -41.60 -46.00-144.00   25
 42  ω    117.00 143.00   1.00   20.00    --  112.00   0.00-180.00   26
 43  ω     87.00 134.00   1.00   20.00    --  112.00 -61.00 -90.00   47
 44  ω     53.00 103.00   1.00   20.00    --  112.00 -61.00 120.00   50
 45  ω     34.00  82.00   1.00   20.00    --  112.00 -15.00 150.00   48
 46  ω     88.00 114.00   1.00   20.00    --  112.00 -15.00 150.00   26
 47  ω     58.00  88.00   1.00   20.00    --  112.00 178.00  30.00   30
 48  ω    120.00 146.00   1.00   20.00    --  112.00 178.00  30.00   26
 49  ω    128.00 154.00   1.00   20.00    --  112.00 111.00-180.00   26
 50  ω     73.00 112.00   1.00   20.00    --  112.00   0.00-180.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191647000
_diffrn_orient_matrix_UB_12      0.0083377000
_diffrn_orient_matrix_UB_13      -0.0851150000
_diffrn_orient_matrix_UB_21      0.0840768000
_diffrn_orient_matrix_UB_22      0.0413007000
_diffrn_orient_matrix_UB_23      -0.0023096000
_diffrn_orient_matrix_UB_31      0.0767788000
_diffrn_orient_matrix_UB_32      -0.0432012000
_diffrn_orient_matrix_UB_33      -0.0186587000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10878
_reflns_number_total             12553
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         12553
_refine_ls_number_restraints     1065
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.081
_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)+(0.0360P)²+7.7113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.510(3)
 0.490(3)
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. Restrained distances
 O02M-C4 \\sim O02K-C5
 with sigma of 0.02
 O4A-C30A \\sim O3A-C28A \\sim O5A-C33A \\sim O6A-C35A \\sim O02P-C8 \\sim
O02K-C5 \\sim O02M-C4
 with sigma of 0.02
 C8-F11A \\sim C8-F2
 with sigma of 0.02
 F12A-F11A \\sim F12A-F2
 with sigma of 0.02
 C36A-F11A \\sim C36A-F2
 with sigma of 0.02
 F10A-F11A \\sim F10A-F2
 with sigma of 0.02
 F3A-C37A \\sim F0-C37A
 with sigma of 0.02
 F3A-C5 \\sim F0-C5
 with sigma of 0.02
 F1A-C37A \\sim F1-C37A
 with sigma of 0.02
 F4-C37A \\sim F2A-C37A
 with sigma of 0.02
 F10A-F11A \\sim F10B-F11A
 with sigma of 0.04
 C8-F10A \\sim C8-F10B
 with sigma of 0.04
 F10A-F2 \\sim F10B-F2
 with sigma of 0.04
 C36A-F11A \\sim C36B-F11A
 with sigma of 0.02
 C36A-F10A \\sim C36B-F10B
 with sigma of 0.02
 C36A-C8 \\sim C36B-C8
 with sigma of 0.02
 F12A-C36B \\sim F12B-C36B
 with sigma of 0.02
 C36A-F12A \\sim C36B-F12A
 with sigma of 0.02
 C36A-F12A \\sim C36A-F12B
 with sigma of 0.02
 C36A-F2 \\sim C36B-F2
 with sigma of 0.02
 C35A-F10A \\sim C35A-F10B
 with sigma of 0.04
 F10A-F12A \\sim F10B-F12A
 with sigma of 0.04
 C36A-C35A \\sim C36B-C35A
 with sigma of 0.02
 F8A-C32A \\sim F8B-C32A
 with sigma of 0.02
 F10B-C36A \\sim F10A-C36B \\sim F11A-C36A \\sim F12B-C36B \\sim F2-C36B \\sim
F12A-C36A
 with sigma of 0.02
 F5A-C31A \\sim F5B-C31A \\sim F02Q-C31A \\sim F6A-C31A \\sim F02J-C31A \\sim
F4A-C31A
 with sigma of 0.02
 F5A-C31A \\sim F5B-C31A
 with sigma of 0.02
 F1-C37A \\sim F1A-C37A \\sim F0-C37A \\sim F2A-C37A \\sim F4-C37A \\sim
F3A-C37A
 with sigma of 0.02
 F7A-C32A \\sim F3-C32A \\sim F9A-C32A \\sim F02N-C32A \\sim F8B-C32A \\sim
F8A-C32A
 with sigma of 0.02
 C37A-C28A \\sim C5-C37A
 with sigma of 0.02
 C8-C36B \\sim C36A-C35A
 with sigma of 0.02
 C31A-C30A \\sim C4-C31A
 with sigma of 0.02
 C6-C32A \\sim C33A-C32A
 with sigma of 0.02
 F3-F9A \\sim F8A-F8B \\sim F02N-F7A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O02R) = Uanis(O5A)
Uanis(O02P) = Uanis(O6A)
Uanis(C8) = Uanis(C35A)
Uanis(C30A) = Uanis(C4)
Uanis(C6) = Uanis(C33A)
Uanis(F6A) = Uanis(F02J)
Uanis(C28A) = Uanis(C5)
Uanis(F1A) = Uanis(F1)
Uanis(F4) = Uanis(F2A)
Uanis(C36B) = Uanis(C36A)
Uanis(F5B) = Uanis(F5A)
5. Rigid body (RIGU) restrains
 O5A, O6A, C35A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, F7A, F9A, C32A, F02N, F3, F8B, C36A, F10A, F12A, F11A, F2, C36B, F10B,
 F12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H13A, H22E, F9A, C13A, C17A, C1B, H25B, C12A, H21B, C5B, C16B, C19A, C4A, C5A,
  H25A, C23B, H21D, H5B, C21B, H16A, C36A, C15B, F4A, H5A, C9A, C16A, H24D,
 C23A, H26F, C12B, H20D, H1B, C25A, C7A, F8B, C11A, H14A, C2A, H26B, H34A, O4A,
 Zn00, C8A, C6B, H16B, C4B, F7A, N2B, F3A, H7A, C2B, O2A, H7B, N2A, C26A, C10B,
 H21E, Zn1A, C24B, O1A, H20A, C34A, C22A, F6A, H20F, Cl02, H24F, C11B, C20A,
 N1A, H21A, Cl03, C24A, F5A, H24C, F8A, C14A, C18B, C19B, O1B, C14B, N1B, C10A,
 C3A, C29A, O3A, H29A, H34B, H1A, H10B, C6A, O2B, C3B, C8B, C7B, F0, C17B, F1,
 C9B, H25E, H29B, C33A, C31A, F02J, C1A, O02K, H22B, O02R, H24E, F4, H21F, H10A,
  H25C, C8, H22C, F12A, H20B, F2A, H22A, F02N, C21A, F2, H20C, F1A, H20E, C36B,
 H22D, F12B, C20B, F11A, H22F, O02P, H26E, F10B, C25B, F10A, H26D, O02M, C22B,
 F02Q, F5B, C28A, H24B, H25F, H26A, F3, H21C, C30A, H24A, C4, C13B, C5, H26C,
 C35A, C26B, H25D, H13B, C6, C15A, C37A, O5A, C32A, O6A, C18A, H14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Zn1A(0.625) Zn00(0.375) F5A(0.625) F8A(0.625) F6A(0.625) O3A(0.65)
 H34A(0.625) H34B(0.375) F7A(0.625) F3A(0.625) F9A(0.625) O4A(0.65) H29A(0.625)
 H29B(0.375) C36A(0.625) F4A(0.625) O6A(0.65) O5A(0.65) C30A(0.625) C28A(0.625)
 C35A(0.625) C33A(0.625) F02J(0.375) O02K(0.35) O02M(0.35) F02N(0.375)
 O02P(0.35) F02Q(0.375) O02R(0.35) F3(0.375) C4(0.375) C5(0.375) C6(0.375)
 C8(0.375) F1A(0.625) F4(0.375) F10A(0.375) F12A(0.625) F11A(0.625) F2(0.375)
 F0(0.375) F1(0.375) F2A(0.625) C36B(0.375) F10B(0.625) F12B(0.375) F8B(0.375)
 F5B(0.375)
7.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C34A(H34A), C34A(H34B), C10B(H10B), C7B(H7B), C29A(H29A),
 C29A(H29B), C16B(H16B), C1A(H1A), C14B(H14B), C5A(H5A), C1B(H1B), C5B(H5B),
 C16A(H16A), C13A(H13A), C13B(H13B), C14A(H14A)
7.b Idealised Me refined as rotating group:
 C26B(H26A,H26B,H26C), C21B(H21A,H21B,H21C), C24A(H24A,H24B,H24C), C25B(H25A,
 H25B,H25C), C21A(H21D,H21E,H21F), C26A(H26D,H26E,H26F), C20A(H20A,H20B,H20C),
 C22B(H22A,H22B,H22C), C24B(H24D,H24E,H24F), C20B(H20D,H20E,H20F), C22A(H22D,
 H22E,H22F), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1A Zn 0.37508(9) 0.38779(2) 0.33894(5) 0.01895(12) Uani 0.625 1 d . . P A 1
Cl02 Cl 0.37428(14) 0.54590(4) 0.13390(5) 0.0462(2) Uani 1 1 d . . . . .
Cl03 Cl 0.87602(14) 0.53830(5) 0.13275(5) 0.0524(3) Uani 1 1 d . . . . .
Zn00 Zn 0.87478(18) 0.38630(4) 0.33566(8) 0.0269(2) Uani 0.375 1 d . . P B 2
F5A F 0.6266(17) 0.3541(7) 0.1342(12) 0.033(2) Uani 0.625 1 d D . P C 1
F8A F 0.1186(9) 0.3533(5) 0.1401(8) 0.036(2) Uani 0.625 1 d D . P D 1
O1B O 0.3736(4) 0.55490(8) 0.46476(12) 0.0300(5) Uani 1 1 d . . . . .
O2B O 0.3735(3) 0.37276(8) 0.62986(11) 0.0267(4) Uani 1 1 d . . . . .
O2A O 0.8749(4) 0.36820(9) 0.63032(12) 0.0329(5) Uani 1 1 d . . . . .
O1A O 0.8762(4) 0.54977(9) 0.46429(12) 0.0320(5) Uani 1 1 d . . . . .
N2B N 0.3744(4) 0.47117(10) 0.70295(14) 0.0261(5) Uani 1 1 d . . . . .
N1B N 0.3747(4) 0.45581(10) 0.39155(14) 0.0285(5) Uani 1 1 d . . . . .
N1A N 0.8757(4) 0.45070(11) 0.39175(14) 0.0316(5) Uani 1 1 d . . . . .
N2A N 0.8754(4) 0.46659(10) 0.70258(14) 0.0285(5) Uani 1 1 d . . . . .
F6A F 0.5948(4) 0.43601(18) 0.1481(3) 0.0450(8) Uani 0.625 1 d D . P C 1
C6B C 0.3744(5) 0.38142(13) 0.86537(16) 0.0291(6) Uani 1 1 d . . . . .
C3A C 0.8733(5) 0.37073(13) 0.70841(17) 0.0283(6) Uani 1 1 d . . . . .
C18B C 0.3729(4) 0.45951(12) 0.46650(16) 0.0257(6) Uani 1 1 d . . . . .
C11A C 0.8775(4) 0.50462(13) 0.50628(16) 0.0267(6) Uani 1 1 d . . . . .
C7A C 0.8742(5) 0.42270(12) 0.82294(16) 0.0292(6) Uani 1 1 d . . . . .
H7A H 0.871879 0.455828 0.847335 0.035 Uiso 1 1 calc R U . . .
C11B C 0.3759(4) 0.50927(12) 0.50542(17) 0.0269(6) Uani 1 1 d . . . . .
C2A C 0.8732(4) 0.41246(12) 0.58920(17) 0.0280(6) Uani 1 1 d . . . . .
O3A O 0.4804(3) 0.3440(2) 0.3962(3) 0.0229(8) Uani 0.65 1 d D . P A 1
C34A C 0.1263(5) 0.35976(12) 0.31562(15) 0.0263(6) Uani 1 1 d . . . . .
H34A H 0.055622 0.356138 0.312139 0.032 Uiso 0.625 1 calc R U P E 1
H34B H 0.197238 0.356637 0.313736 0.032 Uiso 0.375 1 calc R U P F 2
C10B C 0.3736(5) 0.51354(11) 0.58189(17) 0.0275(6) Uani 1 1 d . . . . .
H10B H 0.372071 0.547224 0.604673 0.033 Uiso 1 1 calc R U . . .
C4B C 0.3736(4) 0.32818(12) 0.74749(17) 0.0288(6) Uani 1 1 d . . . . .
C8B C 0.3742(4) 0.42443(12) 0.74317(16) 0.0260(6) Uani 1 1 d . . . . .
C7B C 0.3733(5) 0.42691(12) 0.82282(16) 0.0284(6) Uani 1 1 d . . . . .
H7B H 0.371924 0.459969 0.847452 0.034 Uiso 1 1 calc R U . . .
C6A C 0.8756(5) 0.37751(13) 0.86566(17) 0.0319(6) Uani 1 1 d . . . . .
F7A F 0.1627(4) 0.4365(2) 0.1464(3) 0.0404(10) Uani 0.625 1 d D . P D 1
C9B C 0.3734(4) 0.46742(12) 0.62896(17) 0.0257(6) Uani 1 1 d . . . . .
F3A F 0.7268(3) 0.3134(2) 0.4330(3) 0.0450(13) Uani 0.625 1 d D . P G 1
C9A C 0.8757(4) 0.46250(12) 0.62795(16) 0.0266(6) Uani 1 1 d . . . . .
F9A F 0.0247(3) 0.4033(3) 0.1958(4) 0.0475(14) Uani 0.625 1 d D . P D 1
C17B C 0.3732(4) 0.50308(12) 0.35104(19) 0.0291(6) Uani 1 1 d . . . . .
C2B C 0.3717(4) 0.41812(12) 0.58891(16) 0.0253(6) Uani 1 1 d . . . . .
C8A C 0.8761(4) 0.41998(13) 0.74351(17) 0.0282(6) Uani 1 1 d . . . . .
C18A C 0.8738(4) 0.45430(13) 0.46675(16) 0.0281(6) Uani 1 1 d . . . . .
O4A O 0.4796(3) 0.3949(2) 0.2543(3) 0.0213(7) Uani 0.65 1 d D . P A 1
C29A C 0.6236(5) 0.35832(12) 0.31468(17) 0.0301(6) Uani 1 1 d . . . . .
H29A H 0.693951 0.353390 0.310218 0.036 Uiso 0.625 1 calc R U P H 1
H29B H 0.552437 0.357701 0.314819 0.036 Uiso 0.375 1 calc R U P I 2
C10A C 0.8759(5) 0.50812(12) 0.58266(17) 0.0284(6) Uani 1 1 d . . . . .
C31A C 0.6254(4) 0.39465(11) 0.18226(17) 0.0300(6) Uani 1 1 d D . . . .
C4A C 0.8751(4) 0.32390(13) 0.74911(18) 0.0317(6) Uani 1 1 d . . . . .
C36A C 0.1201(7) 0.3083(4) 0.4375(5) 0.0293(8) Uani 0.625 1 d D . P A 1
C16B C 0.3749(5) 0.50196(14) 0.27146(17) 0.0316(6) Uani 1 1 d . . . . .
H16B H 0.376989 0.469480 0.245304 0.038 Uiso 1 1 calc R U . . .
C1A C 0.8745(4) 0.40879(12) 0.51237(16) 0.0289(6) Uani 1 1 d . . . . .
H1A H 0.875961 0.375263 0.489096 0.035 Uiso 1 1 calc R U . . .
F4A F 0.7239(3) 0.4029(3) 0.1966(4) 0.0503(14) Uani 0.625 1 d D . P C 1
C3B C 0.3721(5) 0.37569(12) 0.70773(17) 0.0260(6) Uani 1 1 d . . . . .
C14B C 0.3756(5) 0.59636(14) 0.2677(2) 0.0396(7) Uani 1 1 d . . . . .
H14B H 0.377941 0.627838 0.239096 0.048 Uiso 1 1 calc R U . . .
O6A O 0.2690(3) 0.3451(2) 0.3954(3) 0.0251(6) Uani 0.65 1 d D . P A 1
C32A C 0.1251(4) 0.39572(12) 0.18406(17) 0.0303(6) Uani 1 1 d D . . . .
C17A C 0.8745(5) 0.49695(13) 0.35071(19) 0.0309(6) Uani 1 1 d . . . . .
O5A O 0.2707(3) 0.3958(2) 0.2541(3) 0.0270(6) Uani 0.65 1 d D . P A 1
C19B C 0.3709(5) 0.27495(13) 0.70762(19) 0.0324(7) Uani 1 1 d . . . . .
C15A C 0.8759(5) 0.54188(16) 0.23159(18) 0.0391(8) Uani 1 1 d . . . . .
C5A C 0.8740(5) 0.32899(13) 0.82737(18) 0.0332(7) Uani 1 1 d . . . . .
H5A H 0.871988 0.297941 0.856942 0.040 Uiso 1 1 calc R U . . .
C1B C 0.3732(4) 0.41372(12) 0.51239(16) 0.0276(6) Uani 1 1 d . . . . .
H1B H 0.374365 0.380082 0.489447 0.033 Uiso 1 1 calc R U . . .
C12A C 0.8772(5) 0.54632(14) 0.38627(17) 0.0325(7) Uani 1 1 d . . . . .
C23B C 0.3728(6) 0.38140(14) 0.95211(18) 0.0341(7) Uani 1 1 d . . . . .
C5B C 0.3722(4) 0.33347(13) 0.82668(17) 0.0309(6) Uani 1 1 d . . . . .
H5B H 0.369554 0.302361 0.856086 0.037 Uiso 1 1 calc R U . . .
C19A C 0.8738(5) 0.27030(13) 0.7089(2) 0.0378(7) Uani 1 1 d . . . . .
C12B C 0.3763(5) 0.55070(13) 0.38669(17) 0.0295(6) Uani 1 1 d . . . . .
C16A C 0.8758(5) 0.49527(15) 0.27159(18) 0.0380(7) Uani 1 1 d . . . . .
H16A H 0.876677 0.462669 0.245716 0.046 Uiso 1 1 calc R U . . .
C15B C 0.3735(5) 0.54845(16) 0.2317(2) 0.0393(8) Uani 1 1 d . . . . .
C23A C 0.8748(6) 0.37776(14) 0.95275(18) 0.0348(7) Uani 1 1 d . . . . .
C13A C 0.8760(4) 0.59179(14) 0.3461(2) 0.0365(7) Uani 1 1 d . . . . .
H13A H 0.873931 0.624463 0.371730 0.044 Uiso 1 1 calc R U . . .
C13B C 0.3743(5) 0.59798(12) 0.3458(2) 0.0366(7) Uani 1 1 d . . . . .
H13B H 0.372045 0.630593 0.371657 0.044 Uiso 1 1 calc R U . . .
C14A C 0.8779(5) 0.59034(16) 0.2665(2) 0.0407(8) Uani 1 1 d . . . . .
H14A H 0.880487 0.621689 0.237616 0.049 Uiso 1 1 calc R U . . .
C26B C 0.3760(6) 0.43673(15) 0.98454(19) 0.0441(8) Uani 1 1 d . . . . .
H26A H 0.317740 0.456506 0.966602 0.066 Uiso 1 1 calc R U . . .
H26B H 0.437589 0.454208 0.967892 0.066 Uiso 1 1 calc R U . . .
H26C H 0.374849 0.435016 1.039945 0.066 Uiso 1 1 calc R U . . .
C21B C 0.3752(7) 0.22958(15) 0.7641(2) 0.0539(10) Uani 1 1 d . . . . .
H21A H 0.439591 0.230263 0.790775 0.081 Uiso 1 1 calc R U . . .
H21B H 0.368352 0.196326 0.736895 0.081 Uiso 1 1 calc R U . . .
H21C H 0.320497 0.233093 0.800731 0.081 Uiso 1 1 calc R U . . .
C24A C 0.7816(4) 0.3485(3) 0.9823(4) 0.0460(15) Uani 1 1 d . . . . .
H24A H 0.780524 0.312958 0.961477 0.069 Uiso 1 1 calc R U . . .
H24B H 0.720971 0.367238 0.966534 0.069 Uiso 1 1 calc R U . . .
H24C H 0.784005 0.346777 1.037690 0.069 Uiso 1 1 calc R U . . .
C25B C 0.4650(4) 0.3521(2) 0.9812(4) 0.0402(13) Uani 1 1 d . . . . .
H25A H 0.525716 0.368224 0.960397 0.060 Uiso 1 1 calc R U . . .
H25B H 0.461568 0.315379 0.965137 0.060 Uiso 1 1 calc R U . . .
H25C H 0.466898 0.353824 1.036555 0.060 Uiso 1 1 calc R U . . .
C21A C 0.8774(7) 0.22573(15) 0.7670(2) 0.0507(9) Uani 1 1 d . . . . .
H21D H 0.876562 0.191992 0.740639 0.076 Uiso 1 1 calc R U . . .
H21E H 0.819043 0.228127 0.800559 0.076 Uiso 1 1 calc R U . . .
H21F H 0.938894 0.228607 0.797091 0.076 Uiso 1 1 calc R U . . .
C26A C 0.8772(6) 0.43353(15) 0.9848(2) 0.0425(8) Uani 1 1 d . . . . .
H26D H 0.816147 0.452149 0.969714 0.064 Uiso 1 1 calc R U . . .
H26E H 0.935931 0.452059 0.965061 0.064 Uiso 1 1 calc R U . . .
H26F H 0.880925 0.432021 1.040172 0.064 Uiso 1 1 calc R U . . .
C20A C 0.7816(4) 0.2647(3) 0.6602(5) 0.0488(15) Uani 1 1 d . . . . .
H20A H 0.721543 0.269293 0.691444 0.073 Uiso 1 1 calc R U . . .
H20B H 0.780662 0.229743 0.637186 0.073 Uiso 1 1 calc R U . . .
H20C H 0.782582 0.291291 0.620239 0.073 Uiso 1 1 calc R U . . .
C22B C 0.4684(4) 0.2681(2) 0.6592(4) 0.0428(13) Uani 1 1 d . . . . .
H22A H 0.466371 0.234304 0.633031 0.064 Uiso 1 1 calc R U . . .
H22B H 0.527122 0.269331 0.692491 0.064 Uiso 1 1 calc R U . . .
H22C H 0.472674 0.296404 0.621909 0.064 Uiso 1 1 calc R U . . .
C24B C 0.2774(4) 0.3529(3) 0.9806(4) 0.0504(16) Uani 1 1 d . . . . .
H24D H 0.274213 0.317887 0.958130 0.076 Uiso 1 1 calc R U . . .
H24E H 0.217946 0.372975 0.965747 0.076 Uiso 1 1 calc R U . . .
H24F H 0.279809 0.349949 1.035844 0.076 Uiso 1 1 calc R U . . .
C20B C 0.2795(4) 0.2692(2) 0.6568(5) 0.0446(14) Uani 1 1 d . . . . .
H20D H 0.218688 0.276010 0.686286 0.067 Uiso 1 1 calc R U . . .
H20E H 0.277117 0.233513 0.636437 0.067 Uiso 1 1 calc R U . . .
H20F H 0.283932 0.294293 0.615011 0.067 Uiso 1 1 calc R U . . .
C22A C 0.9698(4) 0.2649(3) 0.6603(5) 0.0527(17) Uani 1 1 d . . . . .
H22D H 0.969942 0.230757 0.635067 0.079 Uiso 1 1 calc R U . . .
H22E H 1.028925 0.267789 0.692985 0.079 Uiso 1 1 calc R U . . .
H22F H 0.971314 0.292783 0.622232 0.079 Uiso 1 1 calc R U . . .
C25A C 0.9688(4) 0.3502(3) 0.9807(4) 0.0478(16) Uani 1 1 d . . . . .
H25D H 1.028036 0.366930 0.958436 0.072 Uiso 1 1 calc R U . . .
H25E H 0.966723 0.313307 0.965676 0.072 Uiso 1 1 calc R U . . .
H25F H 0.972337 0.352706 1.035987 0.072 Uiso 1 1 calc R U . . .
C30A C 0.5711(4) 0.3832(3) 0.2585(4) 0.0241(8) Uani 0.625 1 d D . P A 1
C28A C 0.5714(4) 0.3400(3) 0.3799(4) 0.0235(8) Uani 0.625 1 d D . P A 1
C35A C 0.1790(4) 0.3403(3) 0.3790(4) 0.0228(7) Uani 0.625 1 d D . P A 1
C33A C 0.1818(4) 0.3851(3) 0.2568(4) 0.0225(7) Uani 0.625 1 d D . P A 1
F02J F 0.6667(7) 0.4342(3) 0.1412(6) 0.0450(8) Uani 0.375 1 d D . P C 2
O02K O 0.7727(7) 0.3439(4) 0.3894(6) 0.0302(16) Uani 0.35 1 d D . P B 2
O02M O 0.7740(7) 0.3960(4) 0.2510(7) 0.0354(16) Uani 0.35 1 d D . P B 2
F02N F 0.2261(6) 0.4037(5) 0.1957(8) 0.065(3) Uani 0.375 1 d D . P D 2
O02P O -0.0213(6) 0.3434(4) 0.3933(6) 0.0251(6) Uani 0.35 1 d D . P A 2
F02Q F 0.5258(6) 0.4049(5) 0.1909(7) 0.065(3) Uani 0.375 1 d D . P C 2
O02R O 0.9776(6) 0.3924(4) 0.2514(6) 0.0270(6) Uani 0.35 1 d . . P B 2
F3 F 0.1013(9) 0.4370(4) 0.1473(6) 0.058(2) Uani 0.375 1 d D . P D 2
C4 C 0.6844(7) 0.3826(4) 0.2509(6) 0.0241(8) Uani 0.375 1 d D . P B 2
C5 C 0.6806(7) 0.3373(4) 0.3724(6) 0.0235(8) Uani 0.375 1 d D . P B 2
C6 C 0.0745(7) 0.3824(4) 0.2570(6) 0.0225(7) Uani 0.375 1 d D . P D 2
C8 C 0.0719(7) 0.3412(4) 0.3789(6) 0.0228(7) Uani 0.375 1 d D . P A 2
F1A F 0.5925(4) 0.3083(3) 0.5027(3) 0.0582(13) Uani 0.625 1 d D . P G 1
F4 F 0.6066(15) 0.2551(4) 0.4309(9) 0.0546(17) Uani 0.375 1 d D . P G 2
C37A C 0.6272(4) 0.30533(12) 0.43351(18) 0.0328(6) Uani 1 1 d D . . . .
F10A F 0.1107(9) 0.2563(5) 0.4183(10) 0.055(3) Uani 0.375 1 d D . P A 2
F12A F 0.1412(4) 0.3236(2) 0.5072(3) 0.0498(13) Uani 0.625 1 d D . P A 1
F11A F 0.0226(3) 0.3129(2) 0.4316(3) 0.0457(14) Uani 0.625 1 d D . P A 1
F2 F 0.2307(6) 0.3126(4) 0.4292(7) 0.061(3) Uani 0.375 1 d D . P A 2
F0 F 0.5227(6) 0.3132(5) 0.4282(8) 0.067(3) Uani 0.375 1 d D . P G 2
F1 F 0.6361(7) 0.3234(5) 0.5055(5) 0.0582(13) Uani 0.375 1 d D . P G 2
F2A F 0.6267(9) 0.2556(2) 0.4087(4) 0.0546(17) Uani 0.625 1 d D . P G 1
H10A H 0.884(4) 0.5445(14) 0.604(2) 0.034(9) Uiso 1 1 d . . . . .
C36B C 0.1316(10) 0.3060(6) 0.4335(8) 0.0293(8) Uani 0.375 1 d D . P A 2
F10B F 0.1441(6) 0.2586(3) 0.4301(7) 0.073(3) Uani 0.625 1 d D . P A 1
F12B F 0.0924(7) 0.3082(5) 0.5021(5) 0.065(2) Uani 0.375 1 d D . P A 2
F8B F 0.1410(14) 0.3566(7) 0.1350(12) 0.028(3) Uani 0.375 1 d D . P D 2
F5B F 0.610(3) 0.3515(12) 0.140(2) 0.033(2) Uani 0.375 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N1B 1.970(3) . ?
Zn1A O3A 2.061(5) . ?
Zn1A O4A 2.052(5) . ?
Zn1A O6A 2.045(5) . ?
Zn1A O5A 2.055(5) . ?
Cl02 C15B 1.730(4) . ?
Cl03 C15A 1.749(3) . ?
Zn00 N1A 1.920(3) . ?
Zn00 O02K 1.982(10) . ?
Zn00 O02M 2.026(11) . ?
Zn00 O02P 2.041(10) 1_655 ?
Zn00 O02R 2.030(10) . ?
F5A C31A 1.339(8) . ?
F8A C32A 1.336(8) . ?
O1B C11B 1.369(4) . ?
O1B C12B 1.384(4) . ?
O2B C2B 1.366(3) . ?
O2B C3B 1.378(4) . ?
O2A C3A 1.381(4) . ?
O2A C2A 1.344(4) . ?
O1A C11A 1.371(4) . ?
O1A C12A 1.381(4) . ?
N2B C8B 1.389(4) . ?
N2B C9B 1.311(4) . ?
N1B C18B 1.328(4) . ?
N1B C17B 1.404(4) . ?
N1A C18A 1.328(4) . ?
N1A C17A 1.386(4) . ?
N2A C9A 1.323(4) . ?
N2A C8A 1.393(4) . ?
F6A C31A 1.284(5) . ?
C6B C7B 1.384(4) . ?
C6B C23B 1.533(4) . ?
C6B C5B 1.403(4) . ?
C3A C8A 1.403(4) . ?
C3A C4A 1.396(5) . ?
C18B C11B 1.446(4) . ?
C18B C1B 1.423(4) . ?
C11A C18A 1.464(4) . ?
C11A C10A 1.353(4) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.379(5) . ?
C7A C8A 1.405(4) . ?
C11B C10B 1.356(4) . ?
C2A C9A 1.450(4) . ?
C2A C1A 1.361(4) . ?
O3A C28A 1.252(6) . ?
C34A H34A 0.9500 . ?
C34A H34B 0.9500 . ?
C34A C35A 1.412(8) . ?
C34A C33A 1.430(7) . ?
C34A C6 1.373(11) . ?
C34A C8 1.415(11) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.442(4) . ?
C4B C3B 1.402(4) . ?
C4B C19B 1.531(4) . ?
C4B C5B 1.406(4) . ?
C8B C7B 1.409(4) . ?
C8B C3B 1.394(4) . ?
C7B H7B 0.9500 . ?
C6A C5A 1.412(4) . ?
C6A C23A 1.539(4) . ?
F7A C32A 1.334(6) . ?
C9B C2B 1.445(4) . ?
F3A C37A 1.344(6) . ?
C9A C10A 1.413(5) . ?
F9A C32A 1.369(6) . ?
C17B C16B 1.406(4) . ?
C17B C12B 1.370(5) . ?
C2B C1B 1.357(4) . ?
C18A C1A 1.414(5) . ?
O4A C30A 1.259(6) . ?
C29A H29A 0.9500 . ?
C29A H29B 0.9500 . ?
C29A C30A 1.371(8) . ?
C29A C28A 1.425(8) . ?
C29A C4 1.520(11) . ?
C29A C5 1.382(11) . ?
C10A H10A 1.01(4) . ?
C31A F4A 1.354(6) . ?
C31A C30A 1.557(6) . ?
C31A F02J 1.360(7) . ?
C31A F02Q 1.364(8) . ?
C31A C4 1.479(9) . ?
C31A F5B 1.344(12) . ?
C4A C5A 1.389(4) . ?
C4A C19A 1.542(4) . ?
C36A C35A 1.534(9) . ?
C36A F12A 1.323(8) . ?
C36A F11A 1.310(10) . ?
C36A F10B 1.315(9) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.379(5) . ?
C1A H1A 0.9500 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.379(6) . ?
C14B C13B 1.381(5) . ?
O6A C35A 1.242(6) . ?
C32A C33A 1.517(7) . ?
C32A F02N 1.379(8) . ?
C32A F3 1.279(8) . ?
C32A C6 1.494(9) . ?
C32A F8B 1.339(11) . ?
C17A C12A 1.409(4) . ?
C17A C16A 1.399(4) . ?
O5A C33A 1.218(7) . ?
C19B C21B 1.530(5) . ?
C19B C22B 1.566(8) . ?
C19B C20B 1.521(8) . ?
C15A C16A 1.384(5) . ?
C15A C14A 1.383(5) . ?
C5A H5A 0.9500 . ?
C1B H1B 0.9500 . ?
C12A C13A 1.361(5) . ?
C23B C26B 1.525(5) . ?
C23B C25B 1.530(8) . ?
C23B C24B 1.549(9) . ?
C5B H5B 0.9500 . ?
C19A C21A 1.534(5) . ?
C19A C20A 1.509(8) . ?
C19A C22A 1.548(8) . ?
C12B C13B 1.407(4) . ?
C16A H16A 0.9500 . ?
C23A C24A 1.542(9) . ?
C23A C26A 1.533(5) . ?
C23A C25A 1.520(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.406(5) . ?
C13B H13B 0.9500 . ?
C14A H14A 0.9500 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C28A C37A 1.496(7) . ?
O02K C5 1.276(10) . ?
O02M C4 1.243(10) . ?
O02P C8 1.270(10) . ?
O02R C6 1.321(12) 1_655 ?
C5 C37A 1.529(10) . ?
C8 C36B 1.542(14) . ?
F1A C37A 1.309(6) . ?
F4 C37A 1.314(11) . ?
C37A F0 1.412(8) . ?
C37A F1 1.358(9) . ?
C37A F2A 1.344(7) . ?
F10A C36B 1.326(12) . ?
F2 C36B 1.335(13) . ?
C36B F12B 1.321(12) . ?

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
N1B Zn1A O3A 104.4(2) . . ?
N1B Zn1A O4A 105.54(19) . . ?
N1B Zn1A O6A 103.8(2) . . ?
N1B Zn1A O5A 104.7(2) . . ?
O4A Zn1A O3A 86.7(2) . . ?
O4A Zn1A O5A 85.43(11) . . ?
O6A Zn1A O3A 86.77(12) . . ?
O6A Zn1A O4A 150.7(2) . . ?
O6A Zn1A O5A 86.6(2) . . ?
O5A Zn1A O3A 150.9(2) . . ?
N1A Zn00 O02K 103.0(3) . . ?
N1A Zn00 O02M 106.3(4) . . ?
N1A Zn00 O02P 101.4(3) . 1_655 ?
N1A Zn00 O02R 108.0(3) . . ?
O02K Zn00 O02M 88.0(4) . . ?
O02K Zn00 O02R 149.0(4) . . ?
O02M Zn00 O02R 84.1(2) . . ?
C11B O1B C12B 117.1(2) . . ?
C2B O2B C3B 118.9(2) . . ?
C2A O2A C3A 120.0(2) . . ?
C11A O1A C12A 119.1(3) . . ?
C9B N2B C8B 116.6(3) . . ?
C18B N1B Zn1A 122.2(2) . . ?
C18B N1B C17B 116.6(3) . . ?
C17B N1B Zn1A 121.2(2) . . ?
C18A N1A Zn00 125.0(2) . . ?
C18A N1A C17A 117.6(3) . . ?
C17A N1A Zn00 117.4(2) . . ?
C9A N2A C8A 116.7(3) . . ?
C7B C6B C23B 122.9(3) . . ?
C7B C6B C5B 117.9(3) . . ?
C5B C6B C23B 119.1(3) . . ?
O2A C3A C8A 118.9(3) . . ?
O2A C3A C4A 118.3(3) . . ?
C4A C3A C8A 122.7(3) . . ?
N1B C18B C11B 122.4(3) . . ?
N1B C18B C1B 120.6(3) . . ?
C1B C18B C11B 116.8(3) . . ?
O1A C11A C18A 118.7(3) . . ?
C10A C11A O1A 119.0(3) . . ?
C10A C11A C18A 122.2(3) . . ?
C6A C7A H7A 119.8 . . ?
C6A C7A C8A 120.3(3) . . ?
C8A C7A H7A 119.8 . . ?
O1B C11B C18B 119.9(3) . . ?
C10B C11B O1B 117.0(3) . . ?
C10B C11B C18B 123.0(3) . . ?
O2A C2A C9A 119.1(3) . . ?
O2A C2A C1A 118.8(3) . . ?
C1A C2A C9A 122.1(3) . . ?
C28A O3A Zn1A 126.4(5) . . ?
C35A C34A H34A 120.8 . . ?
C35A C34A C33A 118.5(5) . . ?
C33A C34A H34A 120.8 . . ?
C6 C34A H34B 120.7 . . ?
C6 C34A C8 118.6(7) . . ?
C8 C34A H34B 120.7 . . ?
C11B C10B H10B 119.7 . . ?
C11B C10B C9B 120.6(3) . . ?
C9B C10B H10B 119.7 . . ?
C3B C4B C19B 122.5(3) . . ?
C3B C4B C5B 114.5(3) . . ?
C5B C4B C19B 122.9(3) . . ?
N2B C8B C7B 118.2(3) . . ?
N2B C8B C3B 122.5(3) . . ?
C3B C8B C7B 119.3(3) . . ?
C6B C7B C8B 120.3(3) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C7A C6A C5A 118.2(3) . . ?
C7A C6A C23A 122.9(3) . . ?
C5A C6A C23A 118.9(3) . . ?
N2B C9B C10B 121.0(3) . . ?
N2B C9B C2B 123.5(3) . . ?
C10B C9B C2B 115.4(3) . . ?
N2A C9A C2A 122.7(3) . . ?
N2A C9A C10A 119.9(3) . . ?
C10A C9A C2A 117.3(3) . . ?
N1B C17B C16B 119.5(3) . . ?
C12B C17B N1B 121.9(3) . . ?
C12B C17B C16B 118.5(3) . . ?
O2B C2B C9B 118.7(3) . . ?
C1B C2B O2B 117.2(3) . . ?
C1B C2B C9B 124.1(3) . . ?
N2A C8A C3A 122.4(3) . . ?
N2A C8A C7A 118.4(3) . . ?
C3A C8A C7A 119.0(3) . . ?
N1A C18A C11A 122.4(3) . . ?
N1A C18A C1A 120.8(3) . . ?
C1A C18A C11A 116.7(3) . . ?
C30A O4A Zn1A 126.5(5) . . ?
C30A C29A H29A 120.4 . . ?
C30A C29A C28A 119.2(6) . . ?
C28A C29A H29A 120.4 . . ?
C4 C29A H29B 122.8 . . ?
C5 C29A H29B 122.8 . . ?
C5 C29A C4 114.3(7) . . ?
C11A C10A C9A 120.7(3) . . ?
C11A C10A H10A 116(2) . . ?
C9A C10A H10A 123(2) . . ?
F5A C31A F4A 103.1(11) . . ?
F5A C31A C30A 114.1(9) . . ?
F6A C31A F5A 110.0(13) . . ?
F6A C31A F4A 105.6(5) . . ?
F6A C31A C30A 114.5(5) . . ?
F4A C31A C30A 108.6(4) . . ?
F02J C31A F02Q 108.2(7) . . ?
F02J C31A C4 112.1(7) . . ?
F02Q C31A C4 117.9(7) . . ?
F5B C31A F02J 112.1(17) . . ?
F5B C31A F02Q 94.1(18) . . ?
F5B C31A C4 111(2) . . ?
C3A C4A C19A 121.5(3) . . ?
C5A C4A C3A 115.6(3) . . ?
C5A C4A C19A 122.8(3) . . ?
F12A C36A C35A 111.2(7) . . ?
F11A C36A C35A 114.0(7) . . ?
F11A C36A F12A 105.0(7) . . ?
F11A C36A F10B 108.6(8) . . ?
F10B C36A C35A 108.8(8) . . ?
F10B C36A F12A 109.0(8) . . ?
C17B C16B H16B 120.3 . . ?
C15B C16B C17B 119.4(3) . . ?
C15B C16B H16B 120.3 . . ?
C2A C1A C18A 120.8(3) . . ?
C2A C1A H1A 119.6 . . ?
C18A C1A H1A 119.6 . . ?
O2B C3B C4B 116.9(3) . . ?
O2B C3B C8B 119.8(3) . . ?
C8B C3B C4B 123.2(3) . . ?
C15B C14B H14B 120.4 . . ?
C15B C14B C13B 119.1(3) . . ?
C13B C14B H14B 120.4 . . ?
C35A O6A Zn1A 127.5(5) . . ?
F8A C32A F9A 98.0(6) . . ?
F8A C32A C33A 112.3(8) . . ?
F7A C32A F8A 111.5(7) . . ?
F7A C32A F9A 109.5(5) . . ?
F7A C32A C33A 112.0(5) . . ?
F9A C32A C33A 112.6(4) . . ?
F02N C32A C6 110.3(7) . . ?
F3 C32A F02N 101.4(8) . . ?
F3 C32A C6 120.9(7) . . ?
F3 C32A F8B 109.0(12) . . ?
F8B C32A F02N 92.9(10) . . ?
F8B C32A C6 117.4(11) . . ?
N1A C17A C12A 121.9(3) . . ?
N1A C17A C16A 119.8(3) . . ?
C16A C17A C12A 118.2(3) . . ?
C33A O5A Zn1A 127.5(5) . . ?
C4B C19B C22B 109.3(5) . . ?
C21B C19B C4B 111.8(3) . . ?
C21B C19B C22B 103.9(6) . . ?
C20B C19B C4B 112.1(4) . . ?
C20B C19B C21B 110.0(6) . . ?
C20B C19B C22B 109.4(3) . . ?
C16A C15A Cl03 117.7(3) . . ?
C14A C15A Cl03 119.5(3) . . ?
C14A C15A C16A 122.8(3) . . ?
C6A C5A H5A 118.0 . . ?
C4A C5A C6A 124.0(3) . . ?
C4A C5A H5A 118.0 . . ?
C18B C1B H1B 120.0 . . ?
C2B C1B C18B 120.0(3) . . ?
C2B C1B H1B 120.0 . . ?
O1A C12A C17A 120.1(3) . . ?
C13A C12A O1A 117.8(3) . . ?
C13A C12A C17A 122.0(3) . . ?
C6B C23B C24B 109.7(5) . . ?
C26B C23B C6B 112.0(3) . . ?
C26B C23B C25B 107.7(5) . . ?
C26B C23B C24B 109.7(5) . . ?
C25B C23B C6B 108.9(5) . . ?
C25B C23B C24B 108.8(3) . . ?
C6B C5B C4B 124.7(3) . . ?
C6B C5B H5B 117.7 . . ?
C4B C5B H5B 117.7 . . ?
C4A C19A C22A 109.0(5) . . ?
C21A C19A C4A 110.5(3) . . ?
C21A C19A C22A 106.2(6) . . ?
C20A C19A C4A 110.9(5) . . ?
C20A C19A C21A 109.7(6) . . ?
C20A C19A C22A 110.5(3) . . ?
O1B C12B C13B 116.4(3) . . ?
C17B C12B O1B 121.7(3) . . ?
C17B C12B C13B 121.7(3) . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A C17A 118.9(3) . . ?
C15A C16A H16A 120.5 . . ?
C16B C15B Cl02 118.4(3) . . ?
C14B C15B Cl02 119.6(3) . . ?
C14B C15B C16B 121.9(3) . . ?
C6A C23A C24A 110.0(5) . . ?
C26A C23A C6A 111.9(3) . . ?
C26A C23A C24A 109.9(5) . . ?
C25A C23A C6A 108.5(5) . . ?
C25A C23A C24A 109.4(3) . . ?
C25A C23A C26A 107.0(5) . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 119.9(3) . . ?
C14A C13A H13A 120.0 . . ?
C14B C13B C12B 119.1(3) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C15A C14A C13A 118.0(4) . . ?
C15A C14A H14A 121.0 . . ?
C13A C14A H14A 121.0 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
O4A C30A C29A 130.4(6) . . ?
O4A C30A C31A 110.9(5) . . ?
C29A C30A C31A 118.4(5) . . ?
O3A C28A C29A 129.2(6) . . ?
O3A C28A C37A 112.7(6) . . ?
C29A C28A C37A 117.6(5) . . ?
C34A C35A C36A 117.8(6) . . ?
O6A C35A C34A 129.2(6) . . ?
O6A C35A C36A 113.0(6) . . ?
C34A C33A C32A 116.0(4) . . ?
O5A C33A C34A 129.4(6) . . ?
O5A C33A C32A 114.4(6) . . ?
C5 O02K Zn00 128.4(9) . . ?
C4 O02M Zn00 127.3(9) . . ?
C6 O02R Zn00 126.3(8) 1_655 . ?
C31A C4 C29A 114.1(6) . . ?
O02M C4 C29A 128.6(9) . . ?
O02M C4 C31A 117.1(9) . . ?
C29A C5 C37A 118.2(7) . . ?
O02K C5 C29A 130.7(9) . . ?
O02K C5 C37A 110.7(9) . . ?
C34A C6 C32A 121.2(7) . . ?
O02R C6 C34A 129.1(9) 1_455 . ?
O02R C6 C32A 109.5(9) 1_455 . ?
C34A C8 C36B 115.1(8) . . ?
O02P C8 C34A 130.3(10) . . ?
O02P C8 C36B 114.0(10) . . ?
F3A C37A C28A 113.4(4) . . ?
F1A C37A F3A 110.4(5) . . ?
F1A C37A C28A 112.4(5) . . ?
F1A C37A F2A 110.9(5) . . ?
F4 C37A C5 126.4(8) . . ?
F4 C37A F0 85.9(10) . . ?
F4 C37A F1 112.6(9) . . ?
F0 C37A C5 109.7(6) . . ?
F1 C37A C5 116.0(7) . . ?
F1 C37A F0 95.8(7) . . ?
F2A C37A F3A 98.5(6) . . ?
F2A C37A C28A 110.5(6) . . ?
F10A C36B C8 108.9(12) . . ?
F10A C36B F2 108.5(12) . . ?
F2 C36B C8 113.8(10) . . ?
F12B C36B C8 110.1(11) . . ?
F12B C36B F10A 98.3(12) . . ?
F12B C36B F2 116.0(13) . . ?

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
Zn1A N1B C18B C11B 177.9(4) . . . . ?
Zn1A N1B C18B C1B 1.2(8) . . . . ?
Zn1A N1B C17B C16B -1.8(8) . . . . ?
Zn1A N1B C17B C12B -177.8(5) . . . . ?
Zn1A O3A C28A C29A -8.5(10) . . . . ?
Zn1A O3A C28A C37A 179.6(4) . . . . ?
Zn1A O4A C30A C29A 7.6(10) . . . . ?
Zn1A O4A C30A C31A -179.6(3) . . . . ?
Zn1A O6A C35A C34A 4.1(11) . . . . ?
Zn1A O6A C35A C36A -175.9(5) . . . . ?
Zn1A O5A C33A C34A -6.5(10) . . . . ?
Zn1A O5A C33A C32A 180.0(4) . . . . ?
Cl03 C15A C16A C17A -179.3(5) . . . . ?
Cl03 C15A C14A C13A 179.0(5) . . . . ?
Zn00 N1A C18A C11A 178.2(4) . . . . ?
Zn00 N1A C18A C1A 2.3(9) . . . . ?
Zn00 N1A C17A C12A -178.6(5) . . . . ?
Zn00 N1A C17A C16A -1.9(9) . . . . ?
Zn00 O02K C5 C29A -2.7(18) . . . . ?
Zn00 O02K C5 C37A -175.0(7) . . . . ?
Zn00 O02M C4 C29A 4.0(18) . . . . ?
Zn00 O02M C4 C31A 179.2(7) . . . . ?
Zn00 O02P C8 C34A -10.7(17) 1_455 . . . ?
Zn00 O02P C8 C36B 179.0(8) 1_455 . . . ?
F5A C31A C30A O4A -90.8(15) . . . . ?
F5A C31A C30A C29A 82.9(15) . . . . ?
F8A C32A C33A C34A -79.9(8) . . . . ?
F8A C32A C33A O5A 94.5(8) . . . . ?
O1B C11B C10B C9B 178.6(5) . . . . ?
O1B C12B C13B C14B -179.3(6) . . . . ?
O2B C2B C1B C18B -179.1(5) . . . . ?
O2A C3A C8A N2A 3.3(9) . . . . ?
O2A C3A C8A C7A 179.8(6) . . . . ?
O2A C3A C4A C5A 179.6(6) . . . . ?
O2A C3A C4A C19A -2.9(9) . . . . ?
O2A C2A C9A N2A -3.0(9) . . . . ?
O2A C2A C9A C10A 178.7(5) . . . . ?
O2A C2A C1A C18A -179.3(5) . . . . ?
O1A C11A C18A N1A 4.4(9) . . . . ?
O1A C11A C18A C1A -179.5(5) . . . . ?
O1A C11A C10A C9A 179.1(5) . . . . ?
O1A C12A C13A C14A 179.4(6) . . . . ?
N2B C8B C7B C6B -179.1(5) . . . . ?
N2B C8B C3B O2B 2.2(9) . . . . ?
N2B C8B C3B C4B 178.8(5) . . . . ?
N2B C9B C2B O2B -1.6(9) . . . . ?
N2B C9B C2B C1B -178.3(6) . . . . ?
N1B C18B C11B O1B 4.6(9) . . . . ?
N1B C18B C11B C10B 179.7(6) . . . . ?
N1B C18B C1B C2B 179.8(6) . . . . ?
N1B C17B C16B C15B -180.0(5) . . . . ?
N1B C17B C12B O1B -4.8(10) . . . . ?
N1B C17B C12B C13B -179.7(5) . . . . ?
N1A C18A C1A C2A 179.6(6) . . . . ?
N1A C17A C12A O1A -3.2(10) . . . . ?
N1A C17A C12A C13A -180.0(6) . . . . ?
N1A C17A C16A C15A -179.2(5) . . . . ?
N2A C9A C10A C11A 179.2(6) . . . . ?
F6A C31A C30A O4A 37.1(7) . . . . ?
F6A C31A C30A C29A -149.1(5) . . . . ?
C3A O2A C2A C9A 3.7(9) . . . . ?
C3A O2A C2A C1A -179.8(6) . . . . ?
C3A C4A C5A C6A -2.9(10) . . . . ?
C3A C4A C19A C21A 179.4(7) . . . . ?
C3A C4A C19A C20A -58.7(8) . . . . ?
C3A C4A C19A C22A 63.1(8) . . . . ?
C18B N1B C17B C16B -179.9(6) . . . . ?
C18B N1B C17B C12B 4.1(9) . . . . ?
C18B C11B C10B C9B 3.4(10) . . . . ?
C11A O1A C12A C17A 3.1(9) . . . . ?
C11A O1A C12A C13A -179.9(5) . . . . ?
C11A C18A C1A C2A 3.5(9) . . . . ?
C7A C6A C5A C4A 2.7(10) . . . . ?
C7A C6A C23A C24A 119.9(6) . . . . ?
C7A C6A C23A C26A -2.6(10) . . . . ?
C7A C6A C23A C25A -120.5(6) . . . . ?
C11B O1B C12B C17B 5.1(10) . . . . ?
C11B O1B C12B C13B -179.8(5) . . . . ?
C11B C18B C1B C2B 2.9(8) . . . . ?
C11B C10B C9B N2B 177.8(6) . . . . ?
C11B C10B C9B C2B -2.4(9) . . . . ?
C2A O2A C3A C8A -3.9(10) . . . . ?
C2A O2A C3A C4A 180.0(5) . . . . ?
C2A C9A C10A C11A -2.5(9) . . . . ?
O3A C28A C37A F3A -159.7(5) . . . . ?
O3A C28A C37A F1A -33.7(7) . . . . ?
O3A C28A C37A F2A 90.8(7) . . . . ?
C34A C8 C36B F10A -98.9(12) . . . . ?
C34A C8 C36B F2 22.3(16) . . . . ?
C34A C8 C36B F12B 154.4(10) . . . . ?
C10B C9B C2B O2B 178.7(5) . . . . ?
C10B C9B C2B C1B 2.0(9) . . . . ?
C8B N2B C9B C10B -180.0(5) . . . . ?
C8B N2B C9B C2B 0.3(9) . . . . ?
C7B C6B C23B C26B -3.4(10) . . . . ?
C7B C6B C23B C25B -122.4(6) . . . . ?
C7B C6B C23B C24B 118.6(6) . . . . ?
C7B C6B C5B C4B 3.1(10) . . . . ?
C7B C8B C3B O2B -179.6(6) . . . . ?
C7B C8B C3B C4B -3.0(9) . . . . ?
C6A C7A C8A N2A -179.5(5) . . . . ?
C6A C7A C8A C3A 3.9(10) . . . . ?
F7A C32A C33A C34A 153.6(5) . . . . ?
F7A C32A C33A O5A -32.0(8) . . . . ?
C9B N2B C8B C7B -178.8(6) . . . . ?
C9B N2B C8B C3B -0.6(9) . . . . ?
C9B C2B C1B C18B -2.3(9) . . . . ?
C9A N2A C8A C3A -2.5(9) . . . . ?
C9A N2A C8A C7A -179.0(6) . . . . ?
C9A C2A C1A C18A -3.0(9) . . . . ?
F9A C32A C33A C34A 29.6(7) . . . . ?
F9A C32A C33A O5A -156.0(6) . . . . ?
C17B N1B C18B C11B -3.9(9) . . . . ?
C17B N1B C18B C1B 179.4(5) . . . . ?
C17B C16B C15B Cl02 -179.3(5) . . . . ?
C17B C16B C15B C14B 3.4(11) . . . . ?
C17B C12B C13B C14B -4.1(10) . . . . ?
C2B O2B C3B C4B 179.8(5) . . . . ?
C2B O2B C3B C8B -3.4(9) . . . . ?
C8A N2A C9A C2A 2.3(9) . . . . ?
C8A N2A C9A C10A -179.5(5) . . . . ?
C8A C3A C4A C5A 3.6(9) . . . . ?
C8A C3A C4A C19A -178.9(6) . . . . ?
C8A C7A C6A C5A -3.1(10) . . . . ?
C8A C7A C6A C23A 179.3(6) . . . . ?
C18A N1A C17A C12A 3.7(10) . . . . ?
C18A N1A C17A C16A -179.6(6) . . . . ?
C18A C11A C10A C9A 3.3(10) . . . . ?
C29A C28A C37A F3A 27.3(7) . . . . ?
C29A C28A C37A F1A 153.3(5) . . . . ?
C29A C28A C37A F2A -82.2(7) . . . . ?
C29A C5 C37A F4 86.6(15) . . . . ?
C29A C5 C37A F0 -13.2(11) . . . . ?
C29A C5 C37A F1 -120.3(8) . . . . ?
C10A C11A C18A N1A -179.8(6) . . . . ?
C10A C11A C18A C1A -3.7(9) . . . . ?
C4A C3A C8A N2A 179.3(5) . . . . ?
C4A C3A C8A C7A -4.2(9) . . . . ?
C16B C17B C12B O1B 179.2(6) . . . . ?
C16B C17B C12B C13B 4.3(10) . . . . ?
C1A C2A C9A N2A -179.3(6) . . . . ?
C1A C2A C9A C10A 2.3(9) . . . . ?
F4A C31A C30A O4A 154.8(6) . . . . ?
F4A C31A C30A C29A -31.5(7) . . . . ?
C3B O2B C2B C9B 3.0(8) . . . . ?
C3B O2B C2B C1B 180.0(6) . . . . ?
C3B C4B C19B C21B 179.0(7) . . . . ?
C3B C4B C19B C22B 64.5(7) . . . . ?
C3B C4B C19B C20B -57.0(7) . . . . ?
C3B C4B C5B C6B -3.3(10) . . . . ?
C3B C8B C7B C6B 2.6(10) . . . . ?
C17A N1A C18A C11A -4.2(10) . . . . ?
C17A N1A C18A C1A 179.8(5) . . . . ?
C17A C12A C13A C14A -3.7(10) . . . . ?
C19B C4B C3B O2B -3.4(9) . . . . ?
C19B C4B C3B C8B 179.8(6) . . . . ?
C19B C4B C5B C6B -179.9(5) . . . . ?
C5A C6A C23A C24A -57.7(8) . . . . ?
C5A C6A C23A C26A 179.8(6) . . . . ?
C5A C6A C23A C25A 61.9(8) . . . . ?
C5A C4A C19A C21A -3.3(10) . . . . ?
C5A C4A C19A C20A 118.5(7) . . . . ?
C5A C4A C19A C22A -119.6(7) . . . . ?
C1B C18B C11B O1B -178.6(5) . . . . ?
C1B C18B C11B C10B -3.5(9) . . . . ?
C12A O1A C11A C18A -3.6(8) . . . . ?
C12A O1A C11A C10A -179.6(6) . . . . ?
C12A C17A C16A C15A -2.4(11) . . . . ?
C12A C13A C14A C15A 3.2(10) . . . . ?
C23B C6B C7B C8B -179.5(6) . . . . ?
C23B C6B C5B C4B -179.8(6) . . . . ?
C5B C6B C7B C8B -2.6(10) . . . . ?
C5B C6B C23B C26B 179.7(6) . . . . ?
C5B C6B C23B C25B 60.7(8) . . . . ?
C5B C6B C23B C24B -58.3(8) . . . . ?
C5B C4B C3B O2B 179.9(6) . . . . ?
C5B C4B C3B C8B 3.2(9) . . . . ?
C5B C4B C19B C21B -4.7(10) . . . . ?
C5B C4B C19B C22B -119.1(6) . . . . ?
C5B C4B C19B C20B 119.4(6) . . . . ?
C19A C4A C5A C6A 179.7(6) . . . . ?
C12B O1B C11B C18B -4.9(8) . . . . ?
C12B O1B C11B C10B 179.8(6) . . . . ?
C12B C17B C16B C15B -3.9(11) . . . . ?
C16A C17A C12A O1A -179.9(6) . . . . ?
C16A C17A C12A C13A 3.3(10) . . . . ?
C16A C15A C14A C13A -2.5(10) . . . . ?
C15B C14B C13B C12B 3.4(11) . . . . ?
C23A C6A C5A C4A -179.6(7) . . . . ?
C13B C14B C15B Cl02 179.6(6) . . . . ?
C13B C14B C15B C16B -3.2(11) . . . . ?
C14A C15A C16A C17A 2.1(11) . . . . ?
C30A C29A C28A O3A -1.8(9) . . . . ?
C30A C29A C28A C37A 169.8(5) . . . . ?
C28A C29A C30A O4A 2.3(10) . . . . ?
C28A C29A C30A C31A -170.0(5) . . . . ?
C35A C34A C33A C32A 168.6(5) . . . . ?
C35A C34A C33A O5A -4.9(10) . . . . ?
C33A C34A C35A C36A -173.8(6) . . . . ?
C33A C34A C35A O6A 6.2(9) . . . . ?
F02J C31A C4 C29A 154.0(7) . . . . ?
F02J C31A C4 O02M -21.9(12) . . . . ?
O02K C5 C37A F4 -100.0(15) . . . . ?
O02K C5 C37A F0 160.2(10) . . . . ?
O02K C5 C37A F1 53.1(11) . . . . ?
F02N C32A C6 C34A -25.6(12) . . . . ?
F02N C32A C6 O02R 158.7(10) . . . 1_455 ?
O02P C8 C36B F10A 72.9(14) . . . . ?
O02P C8 C36B F2 -166.0(12) . . . . ?
O02P C8 C36B F12B -33.8(15) . . . . ?
F02Q C31A C4 C29A 27.4(11) . . . . ?
F02Q C31A C4 O02M -148.5(11) . . . . ?
F3 C32A C6 C34A -143.4(9) . . . . ?
F3 C32A C6 O02R 40.9(13) . . . 1_455 ?
C4 C29A C5 O02K 16.5(15) . . . . ?
C4 C29A C5 C37A -171.6(7) . . . . ?
C5 C29A C4 C31A 167.5(7) . . . . ?
C5 C29A C4 O02M -17.2(15) . . . . ?
C6 C34A C8 O02P -2.9(15) . . . . ?
C6 C34A C8 C36B 167.2(9) . . . . ?
C8 C34A C6 C32A -171.0(8) . . . . ?
C8 C34A C6 O02R 3.7(15) . . . 1_455 ?
F12A C36A C35A C34A -133.8(7) . . . . ?
F12A C36A C35A O6A 46.2(9) . . . . ?
F11A C36A C35A C34A -15.3(10) . . . . ?
F11A C36A C35A O6A 164.7(7) . . . . ?
F10B C36A C35A C34A 106.1(8) . . . . ?
F10B C36A C35A O6A -73.9(9) . . . . ?
F8B C32A C6 C34A 79.0(14) . . . . ?
F8B C32A C6 O02R -96.6(14) . . . 1_455 ?
F5B C31A C4 C29A -79.6(16) . . . . ?
F5B C31A C4 O02M 104.4(18) . . . . ?

_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 2.605
_oxdiff_exptl_absorpt_empirical_full_min 0.680
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.510(3)
2 0.490(3)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_203_4_new_100_3_autored
_database_code_depnum_ccdc_archive 'CCDC 2287502'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'Adduct 2,4,9,11-tetra-tert-butyl-benzo[5,6][1,4]oxazino[2,3-b]phenoxazine with hexafluoroacetylacetonate zinc (II) '
_chemical_name_common            
'Adduct 2,4,9,11-tetra-tert-butyl-benzo[5,6][1,4]oxazino[2,3-b]phenoxazine with hexafluoroacetylacetonate zinc (II) '
_chemical_formula_moiety         'C54 H46 F24 N2 O10 Zn2'
_chemical_formula_sum            'C54 H46 F24 N2 O10 Zn2'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         1469.67
_exptl_crystal_recrystallization_method 'from heptane'
_chemical_melting_point          >544
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_diffrn_ambient_temperature      100.00(10)
_chemical_oxdiff_formula         'C54 H46 F24 N2 O10 Zn2'
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'
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                   9.2874(2)
_cell_length_b                   13.0910(2)
_cell_length_c                   13.6559(3)
_cell_angle_alpha                100.796(2)
_cell_angle_beta                 103.403(2)
_cell_angle_gamma                107.607(2)
_cell_volume                     1478.90(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16153
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1220
_cell_measurement_theta_min      4.2770
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -2 0.0288
-4 4 7 0.0632
2 -6 7 0.0519
4 2 4 0.0752
0 8 0 0.0232
5 -4 -5 0.1028
0 5 -8 0.1022
-5 5 4 0.0502
-2 -6 -2 0.0291
-4 -4 4 0.0343

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.079
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
-1.9099 -5.5912 -1.7935 -0.1286 -0.9816 -0.1412
-3.7193 4.0670 6.5395 0.9249 0.2756 0.2620
2.0646 -5.6421 6.7746 0.3787 0.1103 -0.9189
3.5307 1.7429 3.6716 0.1216 0.9241 -0.3624
0.0263 7.8436 -0.3104 0.1055 0.8176 0.5660
5.1119 -3.9007 -5.2564 -0.9010 0.0237 -0.4331
0.1055 4.6142 -8.1876 -0.6755 0.0153 0.7372
-5.2999 5.0773 3.6718 0.7896 -0.0213 0.6133
-1.6583 -5.9932 -1.5127 -0.1273 -0.9704 -0.2050
-4.4220 -3.6057 3.5316 0.5659 -0.8220 -0.0645

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25663
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.396
_diffrn_reflns_theta_min         3.463
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_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    -78.00  33.00   1.00    1.00    --  -41.60  89.00  90.00  111
  2  ω    -12.00  78.00   1.00    1.00    --   41.60 -89.00 -24.00   90
  3  ω     28.00 149.00   1.00    1.38    --  112.00 -89.00 -24.00  121
  4  ω    100.00 178.00   1.00    1.38    --  112.00  89.00  90.00   78
  5  ω   -116.00 -17.00   1.00    1.00    --  -41.60 -38.00-180.00   99
  6  ω    -66.00  33.00   1.00    1.00    --  -41.60  38.00   0.00   99
  7  ω     23.00  98.00   1.00    1.00    --   41.60-125.00-150.00   75
  8  ω     17.00 116.00   1.00    1.00    --   41.60  38.00  90.00   99
  9  ω     36.00 113.00   1.00    1.38    --  112.00-111.00 -60.00   77
 10  ω     30.00 110.00   1.00    1.38    --  112.00 -95.00-120.00   80
 11  ω     83.00 178.00   1.00    1.38    --  112.00  61.00  30.00   95
 12  ω     39.00 138.00   1.00    1.38    --  112.00 -45.00 150.00   99
 13  ω     36.00 140.00   1.00    1.38    --  112.00 -30.00  30.00  104
 14  ω    100.00 178.00   1.00    1.38    --  112.00 111.00  60.00   78
 15  ω    100.00 178.00   1.00    1.38    --  112.00 111.00 -60.00   78
 16  ω     38.00 143.00   1.00    1.38    --  112.00 -70.00  33.51  105
 17  ω     36.00 113.00   1.00    1.38    --  112.00-111.00 120.00   77
 18  ω     83.00 178.00   1.00    1.38    --  112.00  61.00 -90.00   95
 19  ω     39.00 138.00   1.00    1.38    --  112.00 -45.00 -60.00   99
 20  ω     24.00 178.00   1.00    1.38    --  112.00   0.00 -90.00  154
 21  ω     36.00 145.00   1.00    1.38    --  112.00 -77.00   0.00  109
 22  ω     30.00 165.00   1.00    1.38    --  112.00 -15.00  30.00  135
 23  ω     30.00 110.00   1.00    1.38    --  112.00 -95.00 -60.00   80
 24  ω    100.00 178.00   1.00    1.38    --  112.00 111.00   0.00   78
 25  ω     30.00 110.00   1.00    1.38    --  112.00 -95.00  30.00   80
 26  ω     30.00 110.00   1.00    1.38    --  112.00 -95.00-180.00   80
 27  ω     36.00 113.00   1.00    1.38    --  112.00-111.00  30.00   77
 28  ω     39.00 138.00   1.00    1.38    --  112.00 -45.00  30.00   99
 29  ω     84.00 178.00   1.00    1.38    --  112.00  30.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0691088000
_diffrn_orient_matrix_UB_12      0.0172999000
_diffrn_orient_matrix_UB_13      0.0913669000
_diffrn_orient_matrix_UB_21      0.1471297000
_diffrn_orient_matrix_UB_22      0.1061145000
_diffrn_orient_matrix_UB_23      0.0598244000
_diffrn_orient_matrix_UB_31      -0.0838980000
_diffrn_orient_matrix_UB_32      0.0704064000
_diffrn_orient_matrix_UB_33      -0.0514374000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5817
_reflns_number_total             6156
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.050
_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)+(0.0377P)²+0.7903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C8(H8), C6(H6), C25(H25)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C17(H17A,H17B,
 H17C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_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 0.62135(2) 0.49840(2) 0.75199(2) 0.01651(7) Uani 1 1 d . . . . .
F5 F 0.75772(13) 0.41360(8) 0.39279(8) 0.0305(2) Uani 1 1 d . . . . .
F4 F 0.50929(12) 0.36306(9) 0.38021(8) 0.0314(2) Uani 1 1 d . . . . .
F6 F 0.65300(14) 0.28212(8) 0.45709(8) 0.0317(2) Uani 1 1 d . . . . .
O1 O 0.88217(12) 0.27355(8) 0.91729(8) 0.0190(2) Uani 1 1 d . . . . .
O4 O 0.38055(12) 0.42703(9) 0.71488(9) 0.0207(2) Uani 1 1 d . . . . .
O3 O 0.59380(13) 0.43127(9) 0.59865(8) 0.0210(2) Uani 1 1 d . . . . .
F7 F 0.07414(12) 0.33400(10) 0.61467(8) 0.0389(3) Uani 1 1 d . . . . .
O2 O 0.80461(13) 0.63004(9) 0.75026(9) 0.0216(2) Uani 1 1 d . . . . .
F8 F 0.08359(13) 0.30319(11) 0.76414(10) 0.0444(3) Uani 1 1 d . . . . .
F10 F 0.41048(15) 0.73946(11) 1.00413(9) 0.0422(3) Uani 1 1 d . . . . .
O5 O 0.61382(13) 0.60788(9) 0.87634(9) 0.0226(2) Uani 1 1 d . . . . .
F1 F 0.99492(15) 0.83167(9) 0.75034(11) 0.0474(3) Uani 1 1 d . . . . .
F9 F 0.02068(13) 0.43938(11) 0.72998(11) 0.0458(3) Uani 1 1 d . . . . .
F12 F 0.56241(15) 0.66694(10) 1.08392(8) 0.0402(3) Uani 1 1 d . . . . .
F2 F 1.07539(16) 0.75640(10) 0.63108(10) 0.0468(3) Uani 1 1 d . . . . .
F11 F 0.65721(16) 0.79385(10) 1.01343(11) 0.0496(3) Uani 1 1 d . . . . .
F3 F 1.13448(14) 0.73173(11) 0.78363(11) 0.0491(3) Uani 1 1 d . . . . .
N1 N 0.73321(14) 0.40514(10) 0.82620(10) 0.0164(2) Uani 1 1 d . . . . .
C21 C 0.69017(18) 0.46370(12) 0.54968(12) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.74642(17) 0.22276(12) 0.83247(11) 0.0173(3) Uani 1 1 d . . . . .
C3 C 1.07118(17) 0.43024(12) 1.04341(12) 0.0181(3) Uani 1 1 d . . . . .
H3 H 1.118332 0.382951 1.071978 0.022 Uiso 1 1 calc R U . . .
C2 C 0.93976(17) 0.38565(12) 0.95820(11) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.86115(17) 0.45207(12) 0.90971(11) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.67330(17) 0.28880(12) 0.78683(11) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.68467(18) 0.10626(12) 0.79791(12) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.46678(17) 0.12174(12) 0.66579(12) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.30354(18) 0.06604(13) 0.58063(13) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.6528(2) 0.38030(13) 0.44346(13) 0.0225(3) Uani 1 1 d . . . . .
C26 C 0.29281(18) 0.45792(13) 0.76140(12) 0.0209(3) Uani 1 1 d . . . . .
C20 C 0.82269(19) 0.56141(13) 0.58092(13) 0.0234(3) Uani 1 1 d . . . . .
H20 H 0.882811 0.577177 0.534367 0.028 Uiso 1 1 calc R U . . .
C24 C 0.49352(19) 0.61451(13) 0.89996(12) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.53328(17) 0.23657(12) 0.70277(12) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.483255 0.280609 0.670680 0.022 Uiso 1 1 calc R U . . .
C6 C 0.54420(18) 0.05896(12) 0.71384(12) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.498756 -0.020035 0.687865 0.025 Uiso 1 1 calc R U . . .
C19 C 0.86869(18) 0.63641(12) 0.67906(13) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.11570(19) 0.38279(15) 0.71583(14) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.7641(2) 0.03478(13) 0.85058(13) 0.0264(3) Uani 1 1 d . . . . .
C25 C 0.33503(19) 0.54721(14) 0.84901(13) 0.0242(3) Uani 1 1 d . . . . .
H25 H 0.254658 0.562496 0.874442 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5321(2) 0.70625(14) 1.00099(13) 0.0256(3) Uani 1 1 d . . . . .
C16 C 0.2751(2) -0.05253(14) 0.52170(15) 0.0308(4) Uani 1 1 d . . . . .
H16A H 0.360638 -0.052241 0.490939 0.046 Uiso 1 1 calc R U . . .
H16B H 0.173128 -0.082781 0.465905 0.046 Uiso 1 1 calc R U . . .
H16C H 0.273367 -0.098975 0.570293 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6719(2) -0.09042(14) 0.79726(15) 0.0325(4) Uani 1 1 d . . . . .
H13A H 0.563654 -0.110303 0.802046 0.049 Uiso 1 1 calc R U . . .
H13B H 0.725456 -0.133710 0.832340 0.049 Uiso 1 1 calc R U . . .
H13C H 0.667649 -0.107030 0.723404 0.049 Uiso 1 1 calc R U . . .
C18 C 1.0197(2) 0.74075(14) 0.71063(14) 0.0286(4) Uani 1 1 d . . . . .
C12 C 0.7667(3) 0.05630(15) 0.96597(14) 0.0370(4) Uani 1 1 d . . . . .
H12A H 0.831334 0.134492 1.003628 0.056 Uiso 1 1 calc R U . . .
H12B H 0.812376 0.007764 0.998348 0.056 Uiso 1 1 calc R U . . .
H12C H 0.658127 0.040344 0.969308 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1797(2) 0.06428(18) 0.63871(16) 0.0384(4) Uani 1 1 d . . . . .
H17A H 0.191792 0.022034 0.690249 0.058 Uiso 1 1 calc R U . . .
H17B H 0.072791 0.028797 0.588253 0.058 Uiso 1 1 calc R U . . .
H17C H 0.195637 0.140874 0.674647 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9329(2) 0.06167(15) 0.84188(17) 0.0371(4) Uani 1 1 d . . . . .
H11A H 0.928073 0.049916 0.768003 0.056 Uiso 1 1 calc R U . . .
H11B H 0.980643 0.012631 0.871611 0.056 Uiso 1 1 calc R U . . .
H11C H 0.997445 0.139610 0.880484 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2884(3) 0.13487(16) 0.50197(16) 0.0432(5) Uani 1 1 d . . . . .
H15A H 0.290845 0.207934 0.537667 0.065 Uiso 1 1 calc R U . . .
H15B H 0.187865 0.095647 0.445349 0.065 Uiso 1 1 calc R U . . .
H15C H 0.376986 0.144981 0.472670 0.065 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 2.0407(11) . ?
Zn1 O3 2.0369(11) . ?
Zn1 O2 2.0314(11) . ?
Zn1 O5 2.0363(11) . ?
Zn1 N1 2.0831(12) . ?
F5 C22 1.3370(19) . ?
F4 C22 1.3355(19) . ?
F6 C22 1.3334(18) . ?
O1 C4 1.3787(17) . ?
O1 C2 1.3532(17) . ?
O4 C26 1.2546(19) . ?
O3 C21 1.2580(19) . ?
F7 C27 1.319(2) . ?
O2 C19 1.2551(19) . ?
F8 C27 1.331(2) . ?
F10 C23 1.3335(19) . ?
O5 C24 1.2551(19) . ?
F1 C18 1.321(2) . ?
F9 C27 1.336(2) . ?
F12 C23 1.336(2) . ?
F2 C18 1.330(2) . ?
F11 C23 1.313(2) . ?
F3 C18 1.331(2) . ?
N1 C1 1.3257(19) . ?
N1 C9 1.4000(18) . ?
C21 C22 1.536(2) . ?
C21 C20 1.390(2) . ?
C4 C9 1.399(2) . ?
C4 C5 1.398(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.357(2) . ?
C3 C1 1.427(2) 2_767 ?
C2 C1 1.450(2) . ?
C9 C8 1.397(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.537(2) . ?
C7 C14 1.542(2) . ?
C7 C8 1.380(2) . ?
C7 C6 1.401(2) . ?
C14 C16 1.521(2) . ?
C14 C17 1.538(2) . ?
C14 C15 1.534(2) . ?
C26 C27 1.542(2) . ?
C26 C25 1.390(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(2) . ?
C24 C25 1.392(2) . ?
C24 C23 1.538(2) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C19 C18 1.536(2) . ?
C10 C13 1.538(2) . ?
C10 C12 1.541(3) . ?
C10 C11 1.537(3) . ?
C25 H25 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 N1 110.95(5) . . ?
O3 Zn1 O4 86.94(4) . . ?
O3 Zn1 N1 101.99(5) . . ?
O2 Zn1 O4 145.35(4) . . ?
O2 Zn1 O3 87.48(4) . . ?
O2 Zn1 O5 84.49(5) . . ?
O2 Zn1 N1 103.66(5) . . ?
O5 Zn1 O4 87.08(4) . . ?
O5 Zn1 O3 156.26(5) . . ?
O5 Zn1 N1 101.61(5) . . ?
C2 O1 C4 120.08(11) . . ?
C26 O4 Zn1 127.23(10) . . ?
C21 O3 Zn1 126.39(10) . . ?
C19 O2 Zn1 126.81(10) . . ?
C24 O5 Zn1 127.83(11) . . ?
C1 N1 Zn1 122.31(10) . . ?
C1 N1 C9 118.19(12) . . ?
C9 N1 Zn1 119.49(9) . . ?
O3 C21 C22 113.20(13) . . ?
O3 C21 C20 128.28(15) . . ?
C20 C21 C22 118.50(14) . . ?
O1 C4 C9 119.23(13) . . ?
O1 C4 C5 118.02(13) . . ?
C5 C4 C9 122.72(13) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C1 120.24(13) . 2_767 ?
C1 C3 H3 119.9 2_767 . ?
O1 C2 C3 117.23(13) . . ?
O1 C2 C1 119.51(13) . . ?
C3 C2 C1 123.26(13) . . ?
N1 C1 C3 122.18(13) . 2_767 ?
N1 C1 C2 121.32(13) . . ?
C3 C1 C2 116.50(13) 2_767 . ?
C4 C9 N1 121.61(13) . . ?
C8 C9 N1 119.44(13) . . ?
C8 C9 C4 118.89(13) . . ?
C4 C5 C6 115.69(13) . . ?
C4 C5 C10 122.12(13) . . ?
C6 C5 C10 122.18(13) . . ?
C8 C7 C14 119.67(13) . . ?
C8 C7 C6 118.35(14) . . ?
C6 C7 C14 121.74(13) . . ?
C16 C14 C7 112.45(13) . . ?
C16 C14 C17 109.47(14) . . ?
C16 C14 C15 109.00(15) . . ?
C17 C14 C7 105.79(13) . . ?
C15 C14 C7 110.31(13) . . ?
C15 C14 C17 109.77(16) . . ?
F5 C22 C21 113.10(13) . . ?
F4 C22 F5 107.42(13) . . ?
F4 C22 C21 111.23(12) . . ?
F6 C22 F5 107.34(12) . . ?
F6 C22 F4 107.44(13) . . ?
F6 C22 C21 110.06(13) . . ?
O4 C26 C27 114.26(14) . . ?
O4 C26 C25 128.75(15) . . ?
C25 C26 C27 116.95(14) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.13(14) . . ?
C19 C20 H20 119.4 . . ?
O5 C24 C25 128.14(15) . . ?
O5 C24 C23 113.88(14) . . ?
C25 C24 C23 117.92(14) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.78(13) . . ?
C7 C8 H8 119.6 . . ?
C5 C6 C7 123.56(14) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
O2 C19 C20 128.49(14) . . ?
O2 C19 C18 112.79(14) . . ?
C20 C19 C18 118.69(14) . . ?
F7 C27 F8 107.83(15) . . ?
F7 C27 F9 107.64(14) . . ?
F7 C27 C26 112.52(13) . . ?
F8 C27 F9 106.27(14) . . ?
F8 C27 C26 110.14(13) . . ?
F9 C27 C26 112.15(14) . . ?
C5 C10 C13 111.39(13) . . ?
C5 C10 C12 109.65(14) . . ?
C5 C10 C11 109.73(14) . . ?
C13 C10 C12 107.33(15) . . ?
C11 C10 C13 107.55(14) . . ?
C11 C10 C12 111.17(15) . . ?
C26 C25 C24 120.88(14) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
F10 C23 F12 106.33(14) . . ?
F10 C23 C24 112.23(14) . . ?
F12 C23 C24 109.70(13) . . ?
F11 C23 F10 108.59(15) . . ?
F11 C23 F12 107.59(15) . . ?
F11 C23 C24 112.14(14) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 C18 F2 107.82(15) . . ?
F1 C18 F3 107.49(16) . . ?
F1 C18 C19 111.36(14) . . ?
F2 C18 F3 106.96(15) . . ?
F2 C18 C19 113.03(15) . . ?
F3 C18 C19 109.94(14) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 O4 C26 C27 -177.72(9) . . . . ?
Zn1 O4 C26 C25 0.0(2) . . . . ?
Zn1 O3 C21 C22 166.98(9) . . . . ?
Zn1 O3 C21 C20 -11.6(2) . . . . ?
Zn1 O2 C19 C20 6.7(2) . . . . ?
Zn1 O2 C19 C18 -171.37(10) . . . . ?
Zn1 O5 C24 C25 1.8(2) . . . . ?
Zn1 O5 C24 C23 178.88(10) . . . . ?
Zn1 N1 C1 C3 1.83(19) . . . 2_767 ?
Zn1 N1 C1 C2 -178.15(10) . . . . ?
Zn1 N1 C9 C4 178.50(11) . . . . ?
Zn1 N1 C9 C8 -4.32(18) . . . . ?
O1 C4 C9 N1 -1.0(2) . . . . ?
O1 C4 C9 C8 -178.21(13) . . . . ?
O1 C4 C5 C6 178.03(13) . . . . ?
O1 C4 C5 C10 -0.6(2) . . . . ?
O1 C2 C1 N1 0.3(2) . . . . ?
O1 C2 C1 C3 -179.65(13) . . . 2_767 ?
O4 C26 C27 F7 -29.27(19) . . . . ?
O4 C26 C27 F8 91.07(17) . . . . ?
O4 C26 C27 F9 -150.80(14) . . . . ?
O4 C26 C25 C24 -2.4(3) . . . . ?
O3 C21 C22 F5 -178.34(12) . . . . ?
O3 C21 C22 F4 60.67(17) . . . . ?
O3 C21 C22 F6 -58.29(17) . . . . ?
O3 C21 C20 C19 2.9(3) . . . . ?
O2 C19 C18 F1 -49.4(2) . . . . ?
O2 C19 C18 F2 -170.99(14) . . . . ?
O2 C19 C18 F3 69.58(18) . . . . ?
O5 C24 C25 C26 1.4(3) . . . . ?
O5 C24 C23 F10 156.79(14) . . . . ?
O5 C24 C23 F12 -85.24(17) . . . . ?
O5 C24 C23 F11 34.2(2) . . . . ?
N1 C9 C8 C7 -176.57(13) . . . . ?
C21 C20 C19 O2 -0.2(3) . . . . ?
C21 C20 C19 C18 177.75(14) . . . . ?
C4 O1 C2 C3 178.21(13) . . . . ?
C4 O1 C2 C1 -2.3(2) . . . . ?
C4 C9 C8 C7 0.7(2) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C4 C5 C10 C13 179.94(15) . . . . ?
C4 C5 C10 C12 61.3(2) . . . . ?
C4 C5 C10 C11 -61.1(2) . . . . ?
C3 C2 C1 N1 179.75(14) . . . . ?
C3 C2 C1 C3 -0.2(2) . . . 2_767 ?
C2 O1 C4 C9 2.7(2) . . . . ?
C2 O1 C4 C5 -175.24(13) . . . . ?
C1 N1 C9 C4 -0.9(2) . . . . ?
C1 N1 C9 C8 176.23(13) . . . . ?
C1 C3 C2 O1 179.67(13) 2_767 . . . ?
C1 C3 C2 C1 0.2(2) 2_767 . . . ?
C9 N1 C1 C3 -178.73(13) . . . 2_767 ?
C9 N1 C1 C2 1.3(2) . . . . ?
C9 C4 C5 C6 0.2(2) . . . . ?
C9 C4 C5 C10 -178.46(14) . . . . ?
C5 C4 C9 N1 176.78(13) . . . . ?
C5 C4 C9 C8 -0.4(2) . . . . ?
C14 C7 C8 C9 173.73(14) . . . . ?
C14 C7 C6 C5 -173.80(15) . . . . ?
C22 C21 C20 C19 -175.61(14) . . . . ?
C20 C21 C22 F5 0.4(2) . . . . ?
C20 C21 C22 F4 -120.57(15) . . . . ?
C20 C21 C22 F6 120.47(15) . . . . ?
C20 C19 C18 F1 132.33(16) . . . . ?
C20 C19 C18 F2 10.8(2) . . . . ?
C20 C19 C18 F3 -108.65(17) . . . . ?
C8 C7 C14 C16 159.25(15) . . . . ?
C8 C7 C14 C17 -81.30(18) . . . . ?
C8 C7 C14 C15 37.3(2) . . . . ?
C8 C7 C6 C5 0.6(2) . . . . ?
C6 C5 C10 C13 1.4(2) . . . . ?
C6 C5 C10 C12 -117.29(17) . . . . ?
C6 C5 C10 C11 120.33(17) . . . . ?
C6 C7 C14 C16 -26.5(2) . . . . ?
C6 C7 C14 C17 92.99(18) . . . . ?
C6 C7 C14 C15 -148.36(17) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C27 C26 C25 C24 175.25(14) . . . . ?
C10 C5 C6 C7 178.39(15) . . . . ?
C25 C26 C27 F7 152.77(15) . . . . ?
C25 C26 C27 F8 -86.90(18) . . . . ?
C25 C26 C27 F9 31.2(2) . . . . ?
C25 C24 C23 F10 -25.8(2) . . . . ?
C25 C24 C23 F12 92.16(17) . . . . ?
C25 C24 C23 F11 -148.35(15) . . . . ?
C23 C24 C25 C26 -175.57(14) . . . . ?

_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.686
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_100_4_autored
_database_code_depnum_ccdc_archive 'CCDC 2290630'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2023-08-24 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT922_100_4_autored       
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0068 Check
RESPONSE: CIF and FCF both originate from the last SHELXL cycle. This is a false alert.
;
_audit_creation_date             2023-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'Adduct 2,4-di-tert-butyl-benzo[5,6][1,4]oxazino[2,3-b]phenoxazine with hexafluoroacetylacetonate zinc (II)'
_chemical_name_common            ?
_chemical_formula_moiety         'C62 H54 F12 N4 O8 Zn'
_chemical_formula_sum            'C62 H54 F12 N4 O8 Zn'
_chemical_formula_weight         1276.46
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C62 H54 F12 N4 O8 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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.5047(3)
_cell_length_b                   6.79920(10)
_cell_length_c                   25.4483(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3028.80(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1040
_cell_measurement_theta_min      4.2600
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 6 0.0532
-9 -1 -9 0.0613
9 0 11 0.0481
-8 1 -12 0.0547
-3 -4 -5 0.0967
2 0 16 0.0409
-1 -4 -2 0.1023
-1 0 16 0.0399
2 4 -8 0.0931
1 0 -16 0.0391
-2 -4 8 0.0969
2 -4 5 0.1028
-9 0 10 0.0523
-11 0 -1 0.0554
11 0 0 0.0575
-10 0 -6 0.0533
8 0 11 0.0470
-2 0 -16 0.0427
-1 0 16 0.0391
-4 0 15 0.0443
7 0 -13 0.0502

_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.08
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
10.5993 0.1482 5.9215 0.9830 0.1831 0.0091
-9.0573 -1.2728 -8.7621 -0.8724 -0.4751 0.1150
8.5555 0.1771 10.8495 0.8662 0.4710 0.1670
-7.8042 0.5955 -11.7967 -0.8213 -0.4460 -0.3558
-3.3691 -4.0147 -4.8126 -0.3051 -0.6450 0.7006
2.3896 0.2302 16.1274 0.3982 0.8350 0.3798
-1.0855 -4.3526 -2.2477 -0.0737 -0.5787 0.8122
-0.9181 0.1932 16.4497 0.1176 0.8921 0.4363
1.5322 3.8792 -7.5536 -0.0011 0.0093 -1.0000
0.9977 0.0907 -16.4519 -0.1138 -0.8622 -0.4936
-1.5022 -3.8781 7.5743 0.0039 -0.0085 1.0000
1.7092 -4.1770 4.7217 0.2493 -0.2332 0.9399
-9.2451 0.2306 9.5620 -0.6834 0.6483 0.3357
-11.3539 0.0507 -0.5516 -0.9853 0.1290 0.1119
11.3576 0.0638 0.3207 0.9816 -0.1286 -0.1411
-10.4957 0.0567 -6.3206 -0.9811 -0.1830 -0.0622
8.3229 -0.0901 11.2399 0.8538 0.4652 0.2337
-1.8981 0.4699 -16.1916 -0.3642 -0.7683 -0.5263
-1.0006 -0.0099 16.4551 0.1127 0.8713 0.4777
-4.0268 -0.1156 15.4403 -0.1591 0.8473 0.5067
6.7470 0.1428 -13.2791 0.4192 -0.7680 -0.4841

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24874
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.335
_diffrn_reflns_theta_min         3.474
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -50.00   1.00    6.33    --  -42.10-159.00 154.00   69
  2  ω    -67.00  32.00   1.00    6.33    --  -42.10  38.00 173.00   99
  3  ω     37.00 114.00   1.00   25.32    --  112.00-118.00 -51.00   77
  4  ω     38.00 137.00   1.00   25.32    --  112.00 -38.00  17.00   99
  5  ω     98.00 178.00   1.00   25.32    --  112.00  85.00 -43.00   80
  6  ω     42.00 140.00   1.00   25.32    --  112.00-159.00 154.00   98
  7  ω   -116.00 -18.00   1.00    6.33    --  -42.10 -38.00-180.00   98
  8  ω    -83.00  38.00   1.00    6.33    --  -42.10  19.00-150.00  121
  9  ω    100.00 178.00   1.00   25.32    --  112.00 111.00  60.00   78
 10  ω     79.00 178.00   1.00   25.32    --  112.00  77.00-120.00   99
 11  ω    100.00 178.00   1.00   25.32    --  112.00 111.00 -90.00   78
 12  ω     79.00 178.00   1.00   25.32    --  112.00  77.00 -90.00   99
 13  ω     86.00 178.00   1.00   25.32    --  112.00  45.00   0.00   92
 14  ω     57.00 109.00   1.00   25.32    --  112.00 178.00-150.00   52
 15  ω    117.00 148.00   1.00   25.32    --  112.00 178.00-150.00   31
 16  ω     80.00 115.00   1.00   25.32    --  112.00  77.00  90.00   35
 17  ω    145.00 171.00   1.00   25.32    --  112.00  77.00  90.00   26
 18  ω     56.00 103.00   1.00   25.32    --  112.00 -95.00-180.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0861465000
_diffrn_orient_matrix_UB_12      -0.0107804000
_diffrn_orient_matrix_UB_13      0.0120827000
_diffrn_orient_matrix_UB_21      -0.0134115000
_diffrn_orient_matrix_UB_22      0.1093395000
_diffrn_orient_matrix_UB_23      0.0521988000
_diffrn_orient_matrix_UB_31      -0.0121094000
_diffrn_orient_matrix_UB_32      -0.1981324000
_diffrn_orient_matrix_UB_33      0.0281734000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2792
_reflns_number_total             3450
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.125
_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)+(0.1160P)²+1.1121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C27 \\sim C24-C23
 with sigma of 0.02
 C26-C25 \\sim C24-C25
 with sigma of 0.02
 O3-C26 \\sim O4-C24
 with sigma of 0.02
 F1-C23 \\sim F3-C23 \\sim F2-C23 \\sim F6-C27 \\sim F5-C27 \\sim F4-C27
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C28, C29, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6, C11, Zn1, C27, F3, C23, C16, C13, O4, N1, O1, C17, C14, C8, C15, C6, C21,
 C24, C19, N2, O2, F2, C20, C26, C9, C1, C4, C2, C22, C10, F4, C3, C5, F1, C7,
 C25, O3, C18, F5, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Zn1(0.25) F2(0.5) C27(0.5) C25(0.5) H25(0.5) F1(0.5) O4(0.5)
 O3(0.5) F5(0.5) F4(0.5) C26(0.5) C24(0.5) F6(0.5) F3(0.5) C29(0.64) H29A(0.64)
 H29B(0.64) H29C(0.64) C28(0.32) H28A(0.32) H28B(0.32) H28C(0.32) C31(0.18)
 H31A(0.18) H31B(0.18) H31C(0.18) C30(0.36) H30A(0.36) H30B(0.36) H30C(0.36)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C25(H25), C13(H13), C15(H15), C6(H6), C5(H5), C7(H7), C4(H4)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.33447(4) 0.750000 0.38729(3) 0.0556(3) Uani 0.5 2 d S T P . .
O2 O 0.62347(17) 0.750000 0.37642(10) 0.0750(7) Uani 1 2 d S T P . .
O1 O 0.4506(2) 0.750000 0.55616(11) 0.0855(8) Uani 1 2 d S T P . .
N2 N 0.6929(2) 0.750000 0.47595(12) 0.0728(8) Uani 1 2 d S T P . .
F2 F 0.13236(19) 0.281(3) 0.34959(15) 0.116(4) Uani 0.5 1 d D . P A -1
N1 N 0.3807(2) 0.750000 0.45611(13) 0.0752(8) Uani 1 2 d S T P . .
C23 C 0.1801(2) 0.2496(17) 0.38824(16) 0.0768(11) Uani 0.5 1 d D . P A -1
C18 C 0.5804(2) 0.750000 0.42078(13) 0.0661(8) Uani 1 2 d S T P . .
C12 C 0.7357(3) 0.750000 0.43036(14) 0.0708(9) Uani 1 2 d S T P . .
C17 C 0.7021(2) 0.750000 0.38042(14) 0.0675(8) Uani 1 2 d S T P . .
C9 C 0.4942(3) 0.750000 0.51153(13) 0.0720(9) Uani 1 2 d S T P . .
C1 C 0.5043(3) 0.750000 0.41560(14) 0.0708(9) Uani 1 2 d S T P . .
H1 H 0.482619 0.750000 0.382218 0.085 Uiso 1 2 calc R U P . .
C11 C 0.6196(3) 0.750000 0.47129(13) 0.0683(8) Uani 1 2 d S T P . .
C3 C 0.3371(3) 0.750000 0.50291(17) 0.0793(10) Uani 1 2 d S T P . .
C2 C 0.4562(2) 0.750000 0.46064(15) 0.0706(9) Uani 1 2 d S T P . .
C16 C 0.7441(3) 0.750000 0.33415(15) 0.0748(9) Uani 1 2 d S T P . .
C27 C 0.4349(3) 0.2579(17) 0.3036(2) 0.0863(13) Uani 0.5 1 d D . P A -1
C10 C 0.5701(3) 0.750000 0.51648(15) 0.0735(9) Uani 1 2 d S T P . .
H10 H 0.591586 0.750000 0.549915 0.088 Uiso 1 2 calc R U P A .
C8 C 0.3729(3) 0.750000 0.55154(16) 0.0833(11) Uani 1 2 d S T P . .
C14 C 0.8598(3) 0.750000 0.38953(18) 0.0842(11) Uani 1 2 d S T P B .
C25 C 0.3123(2) 0.229(3) 0.35242(18) 0.070(2) Uani 0.5 1 d D . P A -1
H25 H 0.309623 0.092963 0.347965 0.084 Uiso 0.5 1 calc R U P A -1
F1 F 0.1441(2) 0.3121(7) 0.42971(15) 0.1178(18) Uani 0.5 1 d D . P A -1
C13 C 0.8150(3) 0.750000 0.43373(17) 0.0786(10) Uani 1 2 d S T P . .
H13 H 0.838153 0.750000 0.466627 0.094 Uiso 1 2 calc R U P . .
C20 C 0.7061(3) 0.750000 0.27915(15) 0.0827(11) Uani 1 2 d S T P . .
C15 C 0.8234(3) 0.750000 0.34054(18) 0.0809(10) Uani 1 2 d S T P . .
H15 H 0.853725 0.750000 0.310540 0.097 Uiso 1 2 calc R U P . .
C6 C 0.2530(4) 0.750000 0.5957(2) 0.1108(16) Uani 1 2 d S T P . .
H6 H 0.224787 0.750000 0.626651 0.133 Uiso 1 2 calc R U P . .
C5 C 0.2157(4) 0.750000 0.5478(2) 0.1056(16) Uani 1 2 d S T P . .
H5 H 0.162553 0.750000 0.546677 0.127 Uiso 1 2 calc R U P A .
C7 C 0.3305(4) 0.750000 0.5979(2) 0.1011(15) Uani 1 2 d S T P . .
H7 H 0.355180 0.750000 0.630216 0.121 Uiso 1 2 calc R U P A .
O4 O 0.24971(17) 0.5437(5) 0.39181(13) 0.0661(8) Uani 0.5 1 d D . P A -1
O3 O 0.39326(17) 0.5468(5) 0.34357(13) 0.0648(8) Uani 0.5 1 d D . P A -1
C19 C 0.9475(3) 0.750000 0.3924(2) 0.1082(16) Uani 1 2 d S T P . .
C22 C 0.6566(2) 0.5652(6) 0.27197(13) 0.1166(13) Uani 1 1 d . . . . .
H22A H 0.687923 0.450029 0.275290 0.175 Uiso 1 1 calc R U . . .
H22B H 0.633425 0.567320 0.237773 0.175 Uiso 1 1 calc R U . . .
H22C H 0.617388 0.562834 0.298367 0.175 Uiso 1 1 calc R U . . .
F5 F 0.4247(4) 0.3091(11) 0.2563(2) 0.192(4) Uani 0.5 1 d D . P A -1
F4 F 0.5015(2) 0.3101(8) 0.3141(3) 0.178(3) Uani 0.5 1 d D . P A -1
C21 C 0.7652(5) 0.750000 0.2350(2) 0.121(2) Uani 1 2 d S T P . .
C26 C 0.3766(3) 0.3711(7) 0.33628(18) 0.0612(10) Uani 0.5 1 d D . P A -1
C24 C 0.2534(2) 0.3681(7) 0.37781(18) 0.0607(10) Uani 0.5 1 d D . P A -1
C4 C 0.2579(3) 0.750000 0.5011(2) 0.0913(12) Uani 1 2 d S T P A .
H4 H 0.232862 0.750000 0.468896 0.110 Uiso 1 2 calc R U P . .
F6 F 0.4321(3) 0.0715(7) 0.3071(3) 0.170(2) Uani 0.5 1 d D . P A -1
F3 F 0.1913(3) 0.0614(7) 0.3922(3) 0.150(2) Uani 0.5 1 d D . P A -1
C29 C 0.9732(5) 0.9346(18) 0.3629(5) 0.187(5) Uani 0.64 1 d . . P B 1
H29A H 0.949209 0.938092 0.328994 0.281 Uiso 0.64 1 calc R U P B 1
H29B H 1.027660 0.932125 0.358665 0.281 Uiso 0.64 1 calc R U P B 1
H29C H 0.958784 1.049248 0.382562 0.281 Uiso 0.64 1 calc R U P B 1
C28 C 0.9749(8) 0.750000 0.4458(6) 0.172(6) Uani 0.64 2 d S T P B 1
H28A H 0.943908 0.663502 0.466643 0.258 Uiso 0.32 1 calc R U P B 1
H28B H 0.972060 0.880878 0.459801 0.258 Uiso 0.32 1 calc R U P B 1
H28C H 1.026928 0.705620 0.446465 0.258 Uiso 0.32 1 calc R U P B 1
C31 C 0.9904(11) 0.750000 0.3429(8) 0.141(8) Uani 0.36 2 d S T P B 2
H31A H 0.963052 0.824751 0.317052 0.211 Uiso 0.18 1 calc R U P B 2
H31B H 0.996566 0.617233 0.330813 0.211 Uiso 0.18 1 calc R U P B 2
H31C H 1.039747 0.808016 0.348544 0.211 Uiso 0.18 1 calc R U P B 2
C30 C 0.9743(8) 0.936(3) 0.4258(9) 0.177(9) Uani 0.36 1 d . . P B 2
H30A H 0.955538 1.053769 0.409691 0.265 Uiso 0.36 1 calc R U P B 2
H30B H 1.029100 0.939475 0.427068 0.265 Uiso 0.36 1 calc R U P B 2
H30C H 0.954457 0.925675 0.460907 0.265 Uiso 0.36 1 calc R U P B 2
H21A H 0.799(3) 0.634(8) 0.2400(19) 0.164(19) Uiso 1 1 d . . . . .
H21B H 0.739(4) 0.750000 0.197(3) 0.15(2) Uiso 1 2 d S . P . .


_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 1.929(4) . ?
Zn1 O4 2.045(3) . ?
Zn1 O3 2.051(3) . ?
O2 C18 1.358(4) . ?
O2 C17 1.381(5) . ?
O1 C9 1.368(4) . ?
O1 C8 1.365(6) . ?
N2 C12 1.381(5) . ?
N2 C11 1.289(5) . ?
F2 C23 1.309(6) . ?
N1 C3 1.415(5) . ?
N1 C2 1.326(5) . ?
C23 F1 1.301(7) . ?
C23 C24 1.537(7) . ?
C23 F3 1.298(12) . ?
C18 C1 1.339(6) . ?
C18 C11 1.457(5) . ?
C12 C17 1.400(5) . ?
C12 C13 1.392(6) . ?
C17 C16 1.388(5) . ?
C9 C2 1.456(5) . ?
C9 C10 1.335(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.422(5) . ?
C11 C10 1.439(5) . ?
C3 C8 1.388(6) . ?
C3 C4 1.387(6) . ?
C16 C20 1.549(6) . ?
C16 C15 1.398(6) . ?
C27 F5 1.266(7) . ?
C27 F4 1.248(6) . ?
C27 C26 1.524(8) . ?
C27 F6 1.271(12) . ?
C10 H10 0.9300 . ?
C8 C7 1.393(6) . ?
C14 C13 1.371(6) . ?
C14 C15 1.400(6) . ?
C14 C19 1.537(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.542(13) . ?
C25 C24 1.543(12) . ?
C13 H13 0.9300 . ?
C20 C22 1.538(5) 7_575 ?
C20 C22 1.538(5) . ?
C20 C21 1.527(7) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.382(9) . ?
C6 C7 1.357(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.400(6) . ?
C7 H7 0.9300 . ?
O4 C24 1.248(6) . ?
O3 C26 1.243(5) . ?
C19 C29 1.530(10) 7_575 ?
C19 C29 1.530(10) . ?
C19 C28 1.440(15) . ?
C19 C31 1.467(18) . ?
C19 C30 1.593(15) 7_575 ?
C19 C30 1.593(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 1.00(5) . ?
C21 H21A 1.00(5) 7_575 ?
C21 H21B 1.06(7) . ?
C4 H4 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H31B 0.98(2) 7_575 ?
C28 H28A 0.9600 . ?
C28 H28A 0.96(16) 7_575 ?
C28 H28B 0.9600 . ?
C28 H28B 0.96(6) 7_575 ?
C28 H28C 0.9600 . ?
C28 H28C 0.96(10) 7_575 ?
C31 H31A 0.9600 . ?
C31 H31A 0.96(19) 7_575 ?
C31 H31B 0.9600 . ?
C31 H31B 0.96(3) 7_575 ?
C31 H31C 0.9600 . ?
C31 H31C 0.96(16) 7_575 ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
N1 Zn1 O4 104.67(12) . . ?
N1 Zn1 O3 106.38(12) . . ?
O4 Zn1 O3 86.13(13) . . ?
C18 O2 C17 119.5(3) . . ?
C8 O1 C9 118.9(4) . . ?
C11 N2 C12 117.6(3) . . ?
C3 N1 Zn1 122.5(3) . . ?
C2 N1 Zn1 119.8(3) . . ?
C2 N1 C3 117.7(4) . . ?
F2 C23 C24 108.5(7) . . ?
F1 C23 F2 104.2(6) . . ?
F1 C23 C24 111.9(7) . . ?
F3 C23 F2 108.5(10) . . ?
F3 C23 F1 109.3(6) . . ?
F3 C23 C24 113.9(5) . . ?
O2 C18 C11 118.2(4) . . ?
C1 C18 O2 118.1(3) . . ?
C1 C18 C11 123.7(3) . . ?
N2 C12 C17 122.3(4) . . ?
N2 C12 C13 119.3(4) . . ?
C13 C12 C17 118.3(4) . . ?
O2 C17 C12 119.0(3) . . ?
O2 C17 C16 117.7(3) . . ?
C16 C17 C12 123.2(4) . . ?
O1 C9 C2 118.9(4) . . ?
C10 C9 O1 118.5(4) . . ?
C10 C9 C2 122.6(4) . . ?
C18 C1 H1 119.7 . . ?
C18 C1 C2 120.6(4) . . ?
C2 C1 H1 119.7 . . ?
N2 C11 C18 123.4(3) . . ?
N2 C11 C10 121.7(3) . . ?
C10 C11 C18 115.0(4) . . ?
C8 C3 N1 120.4(4) . . ?
C4 C3 N1 120.8(4) . . ?
C4 C3 C8 118.8(4) . . ?
N1 C2 C9 122.2(4) . . ?
N1 C2 C1 121.3(4) . . ?
C1 C2 C9 116.5(4) . . ?
C17 C16 C20 122.6(4) . . ?
C17 C16 C15 115.3(4) . . ?
C15 C16 C20 122.1(4) . . ?
F5 C27 C26 106.6(7) . . ?
F5 C27 F6 109.6(8) . . ?
F4 C27 F5 104.9(7) . . ?
F4 C27 C26 111.4(6) . . ?
F4 C27 F6 107.7(8) . . ?
F6 C27 C26 116.1(6) . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
O1 C8 C3 121.8(4) . . ?
O1 C8 C7 117.3(5) . . ?
C3 C8 C7 120.9(5) . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 C19 122.1(4) . . ?
C15 C14 C19 119.8(4) . . ?
C26 C25 H25 128.8 . . ?
C26 C25 C24 102.3(11) . . ?
C24 C25 H25 128.8 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C22 C20 C16 110.4(2) . . ?
C22 C20 C16 110.4(2) 7_575 . ?
C22 C20 C22 109.6(5) 7_575 . ?
C21 C20 C16 112.0(5) . . ?
C21 C20 C22 107.1(3) . 7_575 ?
C21 C20 C22 107.1(3) . . ?
C16 C15 C14 123.8(4) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(5) . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C24 O4 Zn1 127.1(3) . . ?
C26 O3 Zn1 127.6(3) . . ?
C14 C19 C30 108.7(6) . 7_575 ?
C14 C19 C30 108.7(6) . . ?
C29 C19 C14 105.7(5) 7_575 . ?
C29 C19 C14 105.7(5) . . ?
C29 C19 C29 110.2(12) . 7_575 ?
C29 C19 C30 61.7(10) 7_575 7_575 ?
C29 C19 C30 145.6(8) . 7_575 ?
C28 C19 C14 112.2(8) . . ?
C28 C19 C29 111.4(6) . . ?
C28 C19 C29 111.4(6) . 7_575 ?
C28 C19 C30 53.0(10) . 7_575 ?
C31 C19 C14 118.1(10) . . ?
C31 C19 C30 107.9(10) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 108(3) . 7_575 ?
C20 C21 H21A 108(3) . . ?
C20 C21 H21B 112(4) . . ?
H21A C21 H21A 105(6) . 7_575 ?
H21A C21 H21B 112(3) . . ?
H21B C21 H21A 112(3) . 7_575 ?
C27 C26 C25 108.4(7) . . ?
O3 C26 C27 114.2(5) . . ?
O3 C26 C25 137.3(7) . . ?
C23 C24 C25 107.9(7) . . ?
O4 C24 C23 114.2(5) . . ?
O4 C24 C25 137.9(7) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
C19 C29 H31B 103.7(13) . 7_575 ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29A C29 H31B 56.1 . 7_575 ?
H29B C29 H29C 109.5 . . ?
H29B C29 H31B 59.0 . 7_575 ?
H29C C29 H31B 146.8 . 7_575 ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28A 109(3) . 7_575 ?
C19 C28 H28B 109.5 . . ?
C19 C28 H28B 109.5(13) . 7_575 ?
C19 C28 H28C 109(2) . 7_575 ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28A 75.6 . 7_575 ?
H28A C28 H28B 109.5 7_575 7_575 ?
H28A C28 H28B 36.6 . 7_575 ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 7_575 7_575 ?
H28A C28 H28C 135.9 . 7_575 ?
H28B C28 H28A 36.6 . 7_575 ?
H28B C28 H28B 135.9 . 7_575 ?
H28B C28 H28C 75.6 . 7_575 ?
H28B C28 H28C 109.5 7_575 7_575 ?
H28B C28 H28C 109.5 . . ?
H28C C28 H28A 135.9 . 7_575 ?
H28C C28 H28B 75.6 . 7_575 ?
H28C C28 H28C 36.6 . 7_575 ?
C19 C31 H31A 109(4) . 7_575 ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
C19 C31 H31B 109.5(6) . 7_575 ?
C19 C31 H31C 109.5 . . ?
C19 C31 H31C 109(3) . 7_575 ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C30 H28A 84(4) . 7_575 ?
C19 C30 H28C 82(5) . 7_575 ?
C19 C30 H30A 109.5 . . ?
C19 C30 H30B 109.5 . . ?
C19 C30 H30C 109.5 . . ?
H28A C30 H28C 68.6 7_575 7_575 ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 N1 C3 C8 180.000(1) . . . . ?
Zn1 N1 C3 C4 0.000(1) . . . . ?
Zn1 N1 C2 C9 180.000(1) . . . . ?
Zn1 N1 C2 C1 0.000(1) . . . . ?
Zn1 O4 C24 C23 178.1(3) . . . . ?
Zn1 O4 C24 C25 -1.4(8) . . . . ?
Zn1 O3 C26 C27 -177.3(4) . . . . ?
Zn1 O3 C26 C25 1.1(8) . . . . ?
O2 C18 C1 C2 180.000(1) . . . . ?
O2 C18 C11 N2 0.000(1) . . . . ?
O2 C18 C11 C10 180.000(1) . . . . ?
O2 C17 C16 C20 0.000(1) . . . . ?
O2 C17 C16 C15 180.000(1) . . . . ?
O1 C9 C2 N1 0.000(1) . . . . ?
O1 C9 C2 C1 180.000(1) . . . . ?
O1 C9 C10 C11 180.000(1) . . . . ?
O1 C8 C7 C6 180.000(2) . . . . ?
N2 C12 C17 O2 0.000(1) . . . . ?
N2 C12 C17 C16 180.000(1) . . . . ?
N2 C12 C13 C14 180.000(1) . . . . ?
N2 C11 C10 C9 180.000(1) . . . . ?
F2 C23 C24 C25 -97.4(10) . . . . ?
F2 C23 C24 O4 83.0(9) . . . . ?
N1 C3 C8 O1 0.000(1) . . . . ?
N1 C3 C8 C7 180.000(1) . . . . ?
N1 C3 C4 C5 180.000(1) . . . . ?
C18 O2 C17 C12 0.000(1) . . . . ?
C18 O2 C17 C16 180.000(1) . . . . ?
C18 C1 C2 N1 180.000(1) . . . . ?
C18 C1 C2 C9 0.000(1) . . . . ?
C18 C11 C10 C9 0.000(1) . . . . ?
C12 N2 C11 C18 0.000(1) . . . . ?
C12 N2 C11 C10 180.000(1) . . . . ?
C12 C17 C16 C20 180.000(1) . . . . ?
C12 C17 C16 C15 0.000(1) . . . . ?
C17 O2 C18 C1 180.000(1) . . . . ?
C17 O2 C18 C11 0.000(1) . . . . ?
C17 C12 C13 C14 0.000(1) . . . . ?
C17 C16 C20 C22 -60.7(3) . . . . ?
C17 C16 C20 C22 60.7(3) . . . 7_575 ?
C17 C16 C20 C21 180.000(1) . . . . ?
C17 C16 C15 C14 0.000(1) . . . . ?
C9 O1 C8 C3 0.000(1) . . . . ?
C9 O1 C8 C7 180.000(1) . . . . ?
C1 C18 C11 N2 180.000(1) . . . . ?
C1 C18 C11 C10 0.000(1) . . . . ?
C11 N2 C12 C17 0.000(1) . . . . ?
C11 N2 C12 C13 180.000(1) . . . . ?
C11 C18 C1 C2 0.000(1) . . . . ?
C3 N1 C2 C9 0.000(1) . . . . ?
C3 N1 C2 C1 180.000(1) . . . . ?
C3 C8 C7 C6 0.000(2) . . . . ?
C2 N1 C3 C8 0.000(1) . . . . ?
C2 N1 C3 C4 180.000(1) . . . . ?
C2 C9 C10 C11 0.000(1) . . . . ?
C10 C9 C2 N1 180.000(1) . . . . ?
C10 C9 C2 C1 0.000(1) . . . . ?
C8 O1 C9 C2 0.000(1) . . . . ?
C8 O1 C9 C10 180.000(1) . . . . ?
C8 C3 C4 C5 0.000(2) . . . . ?
F1 C23 C24 C25 148.2(6) . . . . ?
F1 C23 C24 O4 -31.5(8) . . . . ?
C13 C12 C17 O2 180.000(1) . . . . ?
C13 C12 C17 C16 0.000(1) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C13 C14 C19 C29 -121.6(6) . . . . ?
C13 C14 C19 C29 121.6(6) . . . 7_575 ?
C13 C14 C19 C28 0.000(2) . . . . ?
C13 C14 C19 C31 180.000(2) . . . . ?
C13 C14 C19 C30 56.8(11) . . . 7_575 ?
C13 C14 C19 C30 -56.8(11) . . . . ?
C20 C16 C15 C14 180.000(1) . . . . ?
C15 C16 C20 C22 -119.3(3) . . . 7_575 ?
C15 C16 C20 C22 119.3(3) . . . . ?
C15 C16 C20 C21 0.000(1) . . . . ?
C15 C14 C13 C12 0.000(1) . . . . ?
C15 C14 C19 C29 -58.4(6) . . . 7_575 ?
C15 C14 C19 C29 58.4(6) . . . . ?
C15 C14 C19 C28 180.000(1) . . . . ?
C15 C14 C19 C31 0.000(2) . . . . ?
C15 C14 C19 C30 -123.2(11) . . . 7_575 ?
C15 C14 C19 C30 123.2(11) . . . . ?
C6 C5 C4 C3 0.000(2) . . . . ?
C5 C6 C7 C8 0.000(2) . . . . ?
C7 C6 C5 C4 0.000(2) . . . . ?
C19 C14 C13 C12 180.000(1) . . . . ?
C19 C14 C15 C16 180.000(1) . . . . ?
F5 C27 C26 C25 104.9(7) . . . . ?
F5 C27 C26 O3 -76.3(7) . . . . ?
F4 C27 C26 C25 -141.3(7) . . . . ?
F4 C27 C26 O3 37.6(9) . . . . ?
C26 C25 C24 C23 171.4(3) . . . . ?
C26 C25 C24 O4 -9.1(8) . . . . ?
C24 C25 C26 C27 -172.3(4) . . . . ?
C24 C25 C26 O3 9.2(8) . . . . ?
C4 C3 C8 O1 180.000(1) . . . . ?
C4 C3 C8 C7 0.000(2) . . . . ?
F6 C27 C26 C25 -17.5(8) . . . . ?
F6 C27 C26 O3 161.3(6) . . . . ?
F3 C23 C24 C25 23.5(6) . . . . ?
F3 C23 C24 O4 -156.1(5) . . . . ?

_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 3.030
_oxdiff_exptl_absorpt_empirical_full_min 0.432
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P n m a'
_symmetry_int_tables_number      62
_chemical_absolute_configuration .

