# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_034837_yww_20200617_lsy_1
_database_code_depnum_ccdc_archive 'CCDC 2039946'
loop_
_audit_author_name
_audit_author_address
'Shuyu Li'
;Tianjin university
China
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZnPc-F16CuPc
_chemical_formula_moiety         'C32 H16 N8 Zn, C32 Cu F16 N8'
_chemical_formula_sum            'C64 H16 Cu F16 N16 Zn'
_chemical_formula_weight         1441.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.2654(2)
_cell_length_b                   13.0351(3)
_cell_length_c                   13.6626(3)
_cell_angle_alpha                85.043(2)
_cell_angle_beta                 89.559(2)
_cell_angle_gamma                79.911(2)
_cell_volume                     1269.11(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18046
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      73.0060
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             715
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.143
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -22.00   0.50    0.20    --  -45.62 -77.00  60.00   50
  2  ω    -62.00 -33.00   0.50    0.20    --  -45.62 -57.00  60.00   58
  3  ω    -67.00 -31.00   0.50    0.20    --  -45.62 -38.00  30.00   72
  4  ω    -74.00 -48.00   0.50    0.79    --  -74.00 -83.00   1.14   52
  5  ω    -49.00 -23.00   0.50    0.20    --  -45.62 -77.00 -60.00   52
  6  ω    -70.00 -44.00   0.50    0.20    --  -62.00 -65.00-172.01   52
  7  ω    -72.00 -46.00   0.50    0.20    --  -66.00 -70.00-100.35   52
  8  ω    -76.00 -49.00   0.50    0.20    --  -66.00 -64.00 -23.85   54
  9  ω    -82.00 -51.00   0.50    0.20    --  -70.00 -64.00  35.34   62
 10  ω    -80.00 -51.00   0.50    0.79    --  -78.00 -84.00  67.86   58
 11  ω    -82.00 -56.00   0.50    0.79    --  -78.00 -74.00  93.49   52
 12  ω    -82.00 -56.00   0.50    0.79    --  -74.00 -62.00 139.48   52
 13  ω    -74.00 -48.00   0.50    0.20    --  -66.00 -63.00 166.50   52
 14  ω    -81.00 -56.00   0.50    0.79    --  -82.00 -81.00 150.28   50
 15  ω    -84.00 -59.00   0.50    0.79    --  -86.00 -84.00 141.29   50
 16  ω    -89.00 -64.00   0.50    0.79    --  -86.00 -75.00 101.44   50
 17  ω    -86.00 -60.00   0.50    0.79    --  -86.00 -84.00  61.96   52
 18  ω    -86.00 -59.00   0.50    0.79    --  -86.00 -84.00  33.59   54
 19  ω    -90.00 -65.00   0.50    0.79    --  -86.00 -70.00  -3.72   50
 20  ω    -84.00 -52.00   0.50    0.79    --  -78.00 -81.00 -50.99   64
 21  ω    -84.00 -54.00   0.50    0.20    --  -70.00 -66.00-110.00   60
 22  ω    -83.00 -57.00   0.50    0.79    --  -74.00 -60.00-137.24   52
 23  ω    -92.00 -67.00   0.50    0.79    --  -82.00 -59.00-116.67   50
 24  ω    -91.00 -65.00   0.50    0.79    --  -86.00 -74.00-162.85   52
 25  ω   -101.00 -69.00   0.50    0.79    --  -86.00 -62.00 -97.40   64
 26  ω    -98.00 -48.00   0.50    0.79    --  -74.00 -83.00 -39.91  100
 27  ω    -97.00 -64.00   0.50    0.79    --  -86.00 -74.00-146.47   66
 28  ω    -92.00 -67.00   0.50    0.79    --  -90.00 -74.00 -57.93   50
 29  ω    -99.00 -73.00   0.50    0.79    --  -90.00 -66.00 -75.39   52
 30  ω    -99.00 -74.00   0.50    0.79    --  -98.35 -80.00 -16.44   50
 31  ω   -113.00 -81.00   0.50    0.79    --  -98.35 -60.00 -99.57   64
 32  ω   -114.00 -70.00   0.50    0.79    --  -94.00 -77.00-114.41   88
 33  ω   -117.00 -92.00   0.50    0.20    --  -45.62-127.00-109.00   50
 34  ω   -104.00 -63.00   0.50    0.20    --  -45.62-143.00  80.00   82
 35  ω   -116.00 -91.00   0.50    0.79    --  -98.35-143.00  80.00   50
 36  ω   -145.00-118.00   0.50    0.79    --  -82.00 -81.00 150.28   54
 37  ω   -129.00 -76.00   0.50    0.79    --  -98.35 -73.00 132.40  106
 38  ω   -118.00 -72.00   0.50    0.20    --  -45.62 -38.00  30.00   92
 39  ω   -124.00 -75.00   0.50    0.79    --  -98.35 -77.00   0.00   98
 40  ω   -141.00 -93.00   0.50    0.79    --  -98.35-127.00-109.00   96
 41  ω   -155.00-129.00   0.50    0.79    --  -86.00 -74.00-162.85   52
 42  ω   -156.00-130.00   0.50    0.79    --  -98.35 -60.00 -99.57   52
 43  ω   -161.00 -76.00   0.50    0.79    --  -90.00 -57.00-121.39  170
 44  ω   -158.00-116.00   0.50    0.79    --  -86.00 -84.00  33.59   84
 45  ω   -159.00-109.00   0.50    0.79    --  -86.00 -84.00  61.96  100
 46  ω   -115.00 -34.00   0.50    0.20    --  -45.62 -38.00 150.00  162
 47  ω   -112.00 -32.00   0.50    0.79    --  -98.35  45.00   0.00  160
 48  ω    -75.00 -45.00   0.50    0.20    --  -45.62 127.00 -34.00   60
 49  ω   -114.00 -72.00   0.50    0.79    --  -98.35 127.00 -34.00   84
 50  ω   -115.00 -25.00   0.50    0.79    --  -98.35  61.00-180.00  180
 51  ω    -15.00  18.00   0.50    0.20    --   18.00  97.00-149.12   66
 52  ω      5.00  37.00   0.50    0.20    --   34.00  91.00-155.99   64
 53  ω     24.00  50.00   0.50    0.20    --   50.00  82.00-122.65   52
 54  ω     35.00  61.00   0.50    0.20    --   54.00  73.00 -86.77   52
 55  ω     69.00  94.00   0.50    0.20    --   54.00  81.00 -65.14   50
 56  ω     79.00 105.00   0.50    0.79    --   98.35 127.00 -34.00   52
 57  ω     71.00  96.00   0.50    0.20    --   54.00  73.00  93.44   50
 58  ω     69.00  94.00   0.50    0.20    --   45.62 143.00 135.00   50
 59  ω     70.00 167.00   0.50    0.79    --   98.35 143.00 135.00  194
 60  ω     37.00  64.00   0.50    0.20    --   58.00  74.00 -39.04   54
 61  ω     42.00  68.00   0.50    0.20    --   62.00  73.00 -26.23   52
 62  ω     24.00  67.00   0.50    0.20    --   50.00  84.00-102.76   86
 63  ω     30.00  56.00   0.50    0.20    --   54.00  79.00-159.10   52
 64  ω     30.00  65.00   0.50    0.20    --   54.00  81.00 -65.14   70
 65  ω     26.00  67.00   0.50    0.20    --   50.00  77.00  33.29   82
 66  ω     26.00  52.00   0.50    0.20    --   50.00  80.00  58.11   52
 67  ω     33.00  59.00   0.50    0.20    --   54.00  73.00  93.44   52
 68  ω     41.00  66.00   0.50    0.20    --   66.00  79.00 131.34   50
 69  ω     36.00  61.00   0.50    0.20    --   62.00  82.00 106.42   50
 70  ω     35.00  61.00   0.50    0.20    --   58.00  77.00 155.29   52
 71  ω     35.00  61.00   0.50    0.20    --   58.00  77.00 175.16   52
 72  ω      7.00  32.00   0.50    0.20    --   38.00  93.00  56.36   50
 73  ω     73.00  99.00   0.50    0.79    --   98.35 -45.00 -90.00   52
 74  ω     41.00  67.00   0.50    0.20    --   45.62-127.00-109.00   52
 75  ω     61.00 117.00   0.50    0.79    --   98.35-127.00-109.00  112
 76  ω     38.00 103.00   0.50    0.20    --   45.62-143.00  80.00  130
 77  ω    104.00 129.00   0.50    0.79    --   98.35-143.00  80.00   50
 78  ω     75.00 122.00   0.50    0.79    --   98.35 -77.00  60.00   94
 79  ω     27.00 104.00   0.50    0.79    --   98.35 -94.00 -90.00  154
 80  ω     26.00  67.00   0.50    0.79    --   98.35 -45.00 -90.00   82
 81  ω     28.00  55.00   0.50    0.79    --   98.35 -77.00  60.00   54
 82  ω     27.00  68.00   0.50    0.79    --   98.35 -94.00  90.00   82
 83  ω    -88.00 -63.00   0.50    0.20    --  -45.62 143.00 135.00   50
 84  ω   -101.00 -76.00   0.50    0.79    --  -98.35 143.00 135.00   50
 85  ω   -162.00 -74.00   0.50    0.79    --  -90.00 -53.00   8.35  176
 86  ω   -138.00 -78.00   0.50    0.79    --  -94.00 -58.00 154.04  120
 87  ω   -146.00 -75.00   0.50    0.79    --  -98.35 -77.00 131.41  142
 88  ω   -168.00-142.00   0.50    0.79    --  -98.35-143.00  80.00   52
 89  ω   -158.00 -95.00   0.50    0.79    --  -86.00 -75.00 101.44  126
 90  ω   -162.00-128.00   0.50    0.79    --  -98.35 -77.00   0.00   68
 91  ω   -153.00-105.00   0.50    0.79    --  -90.00 -74.00 -57.93   96
 92  ω   -141.00-113.00   0.50    0.79    --  -90.00 -66.00 -75.39   56
 93  ω   -167.00 -70.00   0.50    0.79    --  -94.00 -76.00-170.11  194
 94  ω   -168.00-107.00   0.50    0.79    --  -98.35 -80.00 -16.44  122
 95  ω   -170.00 -77.00   0.50    0.79    --  -98.35 -77.00  90.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0746111000
_diffrn_orient_matrix_UB_12      0.1151549000
_diffrn_orient_matrix_UB_13      -0.0352876000
_diffrn_orient_matrix_UB_21      -0.0346203000
_diffrn_orient_matrix_UB_22      0.0254073000
_diffrn_orient_matrix_UB_23      0.1073536000
_diffrn_orient_matrix_UB_31      0.1990524000
_diffrn_orient_matrix_UB_32      0.0247446000
_diffrn_orient_matrix_UB_33      0.0063731000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4308
_reflns_number_total             4864
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.183
_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)+(0.1380P)²+3.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C12(H12), C4(H4), C10(H10), C11(H11), C2(H2), C3(H3)
;
_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 1.000000 1.000000 0.500000 0.0234(3) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.000000 0.500000 0.0205(3) Uani 1 2 d S T P . .
F8 F 0.3365(4) 0.0006(2) 0.93308(19) 0.0337(6) Uani 1 1 d . . . . .
F4 F 0.6826(4) 0.4314(2) 0.4995(2) 0.0377(7) Uani 1 1 d . . . . .
F5 F 0.5577(4) 0.3509(2) 0.7548(2) 0.0340(6) Uani 1 1 d . . . . .
F3 F 0.7682(4) 0.5420(2) 0.3336(2) 0.0410(7) Uani 1 1 d . . . . .
F1 F 0.7106(4) 0.2652(2) 0.1439(2) 0.0411(7) Uani 1 1 d . . . . .
F7 F 0.3578(4) 0.1673(2) 1.0342(2) 0.0422(7) Uani 1 1 d . . . . .
F2 F 0.7754(4) 0.4614(2) 0.1589(2) 0.0452(8) Uani 1 1 d . . . . .
F6 F 0.4682(5) 0.3386(2) 0.9468(2) 0.0440(7) Uani 1 1 d . . . . .
N5 N 0.4849(5) 0.0623(3) 0.6248(3) 0.0227(7) Uani 1 1 d . . . . .
N2 N 1.0158(5) 0.9352(3) 0.3740(3) 0.0237(8) Uani 1 1 d . . . . .
N8 N 0.4145(5) -0.1227(3) 0.5644(3) 0.0237(8) Uani 1 1 d . . . . .
N4 N 1.0867(5) 1.1241(3) 0.4335(3) 0.0250(8) Uani 1 1 d . . . . .
N6 N 0.5763(5) 0.2293(3) 0.5741(3) 0.0242(8) Uani 1 1 d . . . . .
N7 N 0.3855(5) -0.0755(3) 0.7322(3) 0.0240(8) Uani 1 1 d . . . . .
N1 N 0.9275(5) 0.7684(3) 0.4278(3) 0.0245(8) Uani 1 1 d . . . . .
N3 N 1.1132(5) 1.0741(3) 0.2666(3) 0.0244(8) Uani 1 1 d . . . . .
C6 C 0.8502(6) 0.7093(4) 0.5964(3) 0.0244(9) Uani 1 1 d . . . . .
C30 C 0.4333(6) 0.0903(4) 0.7882(3) 0.0250(9) Uani 1 1 d . . . . .
C14 C 1.0633(6) 0.9072(4) 0.2106(4) 0.0253(9) Uani 1 1 d . . . . .
C7 C 0.8984(6) 0.7866(3) 0.5216(3) 0.0229(9) Uani 1 1 d . . . . .
C32 C 0.3817(6) -0.1403(3) 0.6627(3) 0.0244(9) Uani 1 1 d . . . . .
C23 C 0.6033(6) 0.2113(3) 0.4811(3) 0.0228(9) Uani 1 1 d . . . . .
C15 C 1.0656(6) 0.9803(3) 0.2857(3) 0.0241(9) Uani 1 1 d . . . . .
C22 C 0.6534(6) 0.2887(4) 0.4075(3) 0.0249(9) Uani 1 1 d . . . . .
C9 C 1.0130(6) 0.8167(4) 0.2582(3) 0.0251(9) Uani 1 1 d . . . . .
C25 C 0.4899(6) 0.1796(4) 0.7415(3) 0.0250(9) Uani 1 1 d . . . . .
C17 C 0.6630(6) 0.2446(4) 0.3170(3) 0.0240(9) Uani 1 1 d . . . . .
C8 C 0.9812(6) 0.8364(3) 0.3605(3) 0.0243(9) Uani 1 1 d . . . . .
C5 C 0.8380(6) 0.7554(4) 0.6858(3) 0.0245(9) Uani 1 1 d . . . . .
C24 C 0.5220(6) 0.1603(3) 0.6396(3) 0.0240(9) Uani 1 1 d . . . . .
C31 C 0.4328(6) 0.0175(4) 0.7126(3) 0.0239(9) Uani 1 1 d . . . . .
C27 C 0.4589(7) 0.2584(4) 0.8930(4) 0.0307(10) Uani 1 1 d . . . . .
C29 C 0.3912(6) 0.0845(4) 0.8875(4) 0.0286(10) Uani 1 1 d . . . . .
C20 C 0.7294(7) 0.4456(4) 0.3288(4) 0.0320(11) Uani 1 1 d . . . . .
C16 C 1.1192(6) 1.1403(3) 0.3353(3) 0.0251(9) Uani 1 1 d . . . . .
C28 C 0.4010(7) 0.1694(4) 0.9395(4) 0.0323(10) Uani 1 1 d . . . . .
C26 C 0.5037(6) 0.2646(4) 0.7950(4) 0.0291(10) Uani 1 1 d . . . . .
C13 C 1.0994(6) 0.9150(4) 0.1104(4) 0.0292(10) Uani 1 1 d . . . . .
H13 H 1.129807 0.975962 0.079027 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6886(6) 0.3892(4) 0.4147(4) 0.0282(10) Uani 1 1 d . . . . .
C1 C 0.8210(6) 0.6073(4) 0.5903(4) 0.0287(10) Uani 1 1 d . . . . .
H1 H 0.827896 0.577468 0.530652 0.034 Uiso 1 1 calc R . . . .
C19 C 0.7358(7) 0.4032(4) 0.2391(4) 0.0338(11) Uani 1 1 d . . . . .
C12 C 1.0889(7) 0.8292(4) 0.0586(4) 0.0341(11) Uani 1 1 d . . . . .
H12 H 1.113467 0.832039 -0.008442 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7030(7) 0.3025(4) 0.2319(4) 0.0297(10) Uani 1 1 d . . . . .
C4 C 0.7974(7) 0.6993(4) 0.7730(4) 0.0299(10) Uani 1 1 d . . . . .
H4 H 0.789428 0.729203 0.832618 0.036 Uiso 1 1 calc R . . . .
C10 C 1.0016(7) 0.7298(4) 0.2063(4) 0.0301(10) Uani 1 1 d . . . . .
H10 H 0.968833 0.669219 0.237192 0.036 Uiso 1 1 calc R . . . .
C11 C 1.0413(7) 0.7382(4) 0.1070(4) 0.0322(10) Uani 1 1 d . . . . .
H11 H 1.036233 0.681345 0.070969 0.039 Uiso 1 1 calc R . . . .
C2 C 0.7806(6) 0.5518(4) 0.6777(4) 0.0313(10) Uani 1 1 d . . . . .
H2 H 0.760982 0.483277 0.676444 0.038 Uiso 1 1 calc R . . . .
C3 C 0.7694(7) 0.5975(4) 0.7668(4) 0.0334(11) Uani 1 1 d . . . . .
H3 H 0.742391 0.558535 0.823722 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.977(4) 2_776 ?
Zn1 N2 1.977(4) . ?
Zn1 N4 1.983(4) 2_776 ?
Zn1 N4 1.983(4) . ?
Cu1 N5 1.945(4) 2_656 ?
Cu1 N5 1.945(4) . ?
Cu1 N8 1.954(4) . ?
Cu1 N8 1.954(4) 2_656 ?
F8 C29 1.332(6) . ?
F4 C21 1.322(6) . ?
F5 C26 1.328(6) . ?
F3 C20 1.343(5) . ?
F1 C18 1.332(6) . ?
F7 C28 1.328(6) . ?
F2 C19 1.336(6) . ?
F6 C27 1.340(6) . ?
N5 C24 1.383(6) . ?
N5 C31 1.369(6) . ?
N2 C15 1.369(6) . ?
N2 C8 1.382(6) . ?
N8 C32 1.368(6) . ?
N8 C23 1.384(6) 2_656 ?
N4 C7 1.384(6) 2_776 ?
N4 C16 1.364(6) . ?
N6 C23 1.319(6) . ?
N6 C24 1.321(6) . ?
N7 C32 1.328(6) . ?
N7 C31 1.323(6) . ?
N1 C7 1.331(6) . ?
N1 C8 1.326(6) . ?
N3 C15 1.333(6) . ?
N3 C16 1.335(6) . ?
C6 C7 1.457(6) . ?
C6 C5 1.401(7) . ?
C6 C1 1.392(6) . ?
C30 C25 1.402(6) . ?
C30 C31 1.461(6) . ?
C30 C29 1.387(7) . ?
C14 C15 1.461(6) . ?
C14 C9 1.401(6) . ?
C14 C13 1.391(7) . ?
C32 C17 1.456(6) 2_656 ?
C23 C22 1.452(6) . ?
C22 C17 1.404(7) . ?
C22 C21 1.390(6) . ?
C9 C8 1.452(7) . ?
C9 C10 1.403(7) . ?
C25 C24 1.446(7) . ?
C25 C26 1.397(7) . ?
C17 C18 1.388(6) . ?
C5 C16 1.452(6) 2_776 ?
C5 C4 1.400(6) . ?
C27 C28 1.402(7) . ?
C27 C26 1.375(7) . ?
C29 C28 1.378(7) . ?
C20 C21 1.388(7) . ?
C20 C19 1.384(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(7) . ?
C19 C18 1.387(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.404(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(7) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.398(8) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 180.0 2_776 . ?
N2 Zn1 N4 90.39(16) 2_776 . ?
N2 Zn1 N4 89.61(16) . . ?
N2 Zn1 N4 89.61(16) 2_776 2_776 ?
N2 Zn1 N4 90.39(16) . 2_776 ?
N4 Zn1 N4 180.0 2_776 . ?
N5 Cu1 N5 180.0 2_656 . ?
N5 Cu1 N8 90.44(16) 2_656 . ?
N5 Cu1 N8 90.43(16) . 2_656 ?
N5 Cu1 N8 89.57(16) . . ?
N5 Cu1 N8 89.57(16) 2_656 2_656 ?
N8 Cu1 N8 180.0 . 2_656 ?
C24 N5 Cu1 125.8(3) . . ?
C31 N5 Cu1 125.9(3) . . ?
C31 N5 C24 108.3(4) . . ?
C15 N2 Zn1 125.5(3) . . ?
C15 N2 C8 108.7(4) . . ?
C8 N2 Zn1 125.7(3) . . ?
C32 N8 Cu1 126.2(3) . . ?
C32 N8 C23 108.7(4) . 2_656 ?
C23 N8 Cu1 124.8(3) 2_656 . ?
C7 N4 Zn1 124.4(3) 2_776 . ?
C16 N4 Zn1 125.9(3) . . ?
C16 N4 C7 109.3(4) . 2_776 ?
C23 N6 C24 122.4(4) . . ?
C31 N7 C32 121.6(4) . . ?
C8 N1 C7 123.8(4) . . ?
C15 N3 C16 122.9(4) . . ?
C5 C6 C7 107.0(4) . . ?
C1 C6 C7 131.1(5) . . ?
C1 C6 C5 121.9(4) . . ?
C25 C30 C31 106.2(4) . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 C31 132.9(4) . . ?
C9 C14 C15 106.5(4) . . ?
C13 C14 C15 132.1(4) . . ?
C13 C14 C9 121.5(4) . . ?
N4 C7 C6 108.0(4) 2_776 . ?
N1 C7 N4 128.4(4) . 2_776 ?
N1 C7 C6 123.6(4) . . ?
N8 C32 C17 109.5(4) . 2_656 ?
N7 C32 N8 127.9(4) . . ?
N7 C32 C17 122.6(4) . 2_656 ?
N8 C23 C22 108.5(4) 2_656 . ?
N6 C23 N8 128.7(4) . 2_656 ?
N6 C23 C22 122.8(4) . . ?
N2 C15 C14 109.1(4) . . ?
N3 C15 N2 128.2(4) . . ?
N3 C15 C14 122.7(4) . . ?
C17 C22 C23 107.2(4) . . ?
C21 C22 C23 131.5(5) . . ?
C21 C22 C17 121.2(4) . . ?
C14 C9 C8 106.8(4) . . ?
C14 C9 C10 120.8(4) . . ?
C10 C9 C8 132.4(4) . . ?
C30 C25 C24 106.9(4) . . ?
C26 C25 C30 120.0(4) . . ?
C26 C25 C24 133.1(4) . . ?
C22 C17 C32 106.0(4) . 2_656 ?
C18 C17 C32 133.7(4) . 2_656 ?
C18 C17 C22 120.2(4) . . ?
N2 C8 C9 108.9(4) . . ?
N1 C8 N2 127.2(4) . . ?
N1 C8 C9 123.9(4) . . ?
C6 C5 C16 106.6(4) . 2_776 ?
C4 C5 C6 120.8(4) . . ?
C4 C5 C16 132.6(5) . 2_776 ?
N5 C24 C25 109.3(4) . . ?
N6 C24 N5 127.8(4) . . ?
N6 C24 C25 122.9(4) . . ?
N5 C31 C30 109.4(4) . . ?
N7 C31 N5 128.7(4) . . ?
N7 C31 C30 121.9(4) . . ?
F6 C27 C28 118.1(5) . . ?
F6 C27 C26 120.3(4) . . ?
C26 C27 C28 121.6(5) . . ?
F8 C29 C30 121.8(4) . . ?
F8 C29 C28 119.2(4) . . ?
C28 C29 C30 118.9(5) . . ?
F3 C20 C21 119.2(5) . . ?
F3 C20 C19 119.5(4) . . ?
C19 C20 C21 121.3(4) . . ?
N4 C16 C5 109.1(4) . 2_776 ?
N3 C16 N4 127.6(4) . . ?
N3 C16 C5 123.3(4) . 2_776 ?
F7 C28 C27 119.4(5) . . ?
F7 C28 C29 120.4(5) . . ?
C29 C28 C27 120.2(5) . . ?
F5 C26 C25 122.6(4) . . ?
F5 C26 C27 119.0(4) . . ?
C27 C26 C25 118.4(4) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 C14 118.1(5) . . ?
C12 C13 H13 121.0 . . ?
F4 C21 C22 122.1(4) . . ?
F4 C21 C20 120.2(4) . . ?
C20 C21 C22 117.7(5) . . ?
C6 C1 H1 121.5 . . ?
C6 C1 C2 117.1(5) . . ?
C2 C1 H1 121.5 . . ?
F2 C19 C20 118.6(4) . . ?
F2 C19 C18 120.3(5) . . ?
C20 C19 C18 121.2(4) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
F1 C18 C17 122.7(4) . . ?
F1 C18 C19 118.9(4) . . ?
C19 C18 C17 118.4(5) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 C5 117.3(5) . . ?
C3 C4 H4 121.4 . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 117.0(5) . . ?
C11 C10 H10 121.5 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.5(5) . . ?
C10 C11 H11 118.8 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?

_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 1.940
_oxdiff_exptl_absorpt_empirical_full_min 0.659
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       semiconductor
