#------------------------------------------------------------------------------
#$Date: 2022-09-24 01:33:39 +0300 (Sat, 24 Sep 2022) $
#$Revision: 278133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245557
loop_
_publ_author_name
'Manfroni, Giacomo'
'Spingler, Bernhard'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 Multitopic 3,2':6',3''-terpyridine ligands as 4-connecting nodes in
 two-dimensional 4,4-networks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01130A
_journal_year                    2022
_chemical_formula_moiety         'C72 H44 F24 N6 O10 Zn2, 1.8(C H Cl3), (C7 H8)'
_chemical_formula_sum            'C80.8 H53.8 Cl5.4 F24 N6 O10 Zn2'
_chemical_formula_weight         2046.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1070(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.31144(10)
_cell_length_b                   14.96748(10)
_cell_length_c                   22.80527(13)
_cell_measurement_reflns_used    46557
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      76.4330
_cell_measurement_theta_min      3.0530
_cell_volume                     4877.85(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  34.00   1.00    1.00    --  -40.76  37.00  60.00   92
  2  ω    -62.00  30.00   1.00    1.00    --  -40.76  37.00-180.00   92
  3  ω      2.00  33.00   1.00    1.00    --  -40.76  57.00 -90.00   31
  4  ω     22.00  64.00   1.00    1.00    --   40.76 -37.00-120.00   42
  5  ω     92.00 147.00   1.00    2.50    --  113.00  15.00   0.00   55
  6  ω     39.00 107.00   1.00    2.50    --  113.00 -45.00  60.00   68
  7  ω     92.00 141.00   1.00    2.50    --  113.00 -30.00  60.00   49
  8  ω     82.00 140.00   1.00    2.50    --  113.00  30.00-180.00   58
  9  ω    145.00 177.00   1.00    2.50    --  113.00  61.00  60.00   32
 10  ω     87.00 119.00   1.00    2.50    --  113.00 -30.00 -90.00   32
 11  ω    151.00 177.00   1.00    2.50    --  113.00  15.00   0.00   26
 12  ω     83.00 129.00   1.00    2.50    --  113.00  30.00 -60.00   46
 13  ω    134.00 162.00   1.00    2.50    --  113.00  30.00 -60.00   28
 14  ω     37.00 145.00   1.00    2.50    --  113.00 -70.00 -68.99  108
 15  ω    138.00 164.00   1.00    2.50    --  113.00  30.00  30.00   26
 16  ω     83.00 108.00   1.00    2.50    --  113.00  30.00  30.00   25
 17  ω     74.00 119.00   1.00    2.50    --  113.00 -61.00  30.00   45
 18  ω    126.00 152.00   1.00    2.50    --  113.00  61.00-180.00   26
 19  ω    115.00 140.00   1.00    2.50    --  113.00 -45.00  60.00   25
 20  ω     40.00  65.00   1.00    2.50    --  113.00 -30.00-120.00   25
 21  ω    107.00 133.00   1.00    2.50    --  113.00 -30.00-120.00   26
 22  ω     93.00 119.00   1.00    2.50    --  113.00 -67.00 -60.12   26
 23  ω     83.00 141.00   1.00    2.50    --  113.00  61.00  60.00   58
 24  ω     62.00 137.00   1.00    2.50    --  113.00 -45.00 -90.00   75
 25  ω     55.00 113.00   1.00    2.50    --  113.00  15.00  90.00   58
 26  ω    153.00 178.00   1.00    2.50    --  113.00  15.00  90.00   25
 27  ω     86.00 131.00   1.00    2.50    --  113.00  45.00 -30.00   45
 28  ω     52.00 119.00   1.00    2.50    --  113.00 -15.00  30.00   67
 29  ω     14.00 104.00   1.00    1.00    --   40.76  37.00-180.00   90
 30  ω     20.00 110.00   1.00    1.00    --   40.76  37.00  30.00   90
 31  ω      8.00  65.00   1.00    1.00    --   40.76 -19.00-180.00   57
 32  ω     85.00 117.00   1.00    2.50    --  113.00  62.00 -16.64   32
 33  ω    141.00 167.00   1.00    2.50    --  113.00  30.00-150.00   26
 34  ω     83.00 117.00   1.00    2.50    --  113.00  61.00  90.00   34
 35  ω    138.00 177.00   1.00    2.50    --  113.00  45.00 120.00   39
 36  ω     84.00 115.00   1.00    2.50    --  113.00  61.00  30.00   31
 37  ω     32.00  79.00   1.00    2.50    --  113.00 -15.00 -90.00   47
 38  ω    101.00 150.00   1.00    2.50    --  113.00 -15.00 -90.00   49
 39  ω     91.00 140.00   1.00    2.50    --  113.00  61.00-150.00   49
 40  ω    153.00 178.00   1.00    2.50    --  113.00  61.00-150.00   25
 41  ω     84.00 112.00   1.00    2.50    --  113.00  61.00 -90.00   28
 42  ω    153.00 178.00   1.00    2.50    --  113.00  61.00  90.00   25
 43  ω     56.00  82.00   1.00    2.50    --  113.00  15.00-180.00   26
 44  ω    116.00 141.00   1.00    2.50    --  113.00 -45.00 -90.00   25
 45  ω    142.00 169.00   1.00    2.50    --  113.00  15.00-180.00   27
 46  ω    100.00 138.00   1.00    2.50    --  113.00 -30.00  30.00   38
 47  ω     44.00  70.00   1.00    2.50    --  113.00 -30.00-150.00   26
 48  ω    109.00 136.00   1.00    2.50    --  113.00 -30.00-150.00   27
 49  ω     84.00 109.00   1.00    2.50    --  113.00  61.00 -30.00   25
 50  ω     90.00 115.00   1.00    2.50    --  113.00  45.00  30.00   25
 51  ω     82.00 113.00   1.00    2.50    --  113.00  30.00-120.00   31
 52  ω    125.00 151.00   1.00    2.50    --  113.00  30.00-120.00   26
 53  ω     57.00  83.00   1.00    2.50    --  113.00 -45.00 -60.00   26
 54  ω     90.00 116.00   1.00    2.50    --  113.00 -45.00 -60.00   26
 55  ω     39.00  64.00   1.00    2.50    --  113.00 -45.00 -90.00   25
 56  ω    141.00 169.00   1.00    2.50    --  113.00  61.00 -90.00   28
 57  ω     93.00 120.00   1.00    2.50    --  113.00  45.00  60.00   27
 58  ω     95.00 170.00   1.00    2.50    --  113.00  30.00 150.00   75
 59  ω     86.00 112.00   1.00    2.50    --  113.00 -70.00-106.66   26
 60  ω    123.00 149.00   1.00    2.50    --  113.00  70.00 -12.30   26
 61  ω     96.00 122.00   1.00    2.50    --  113.00  61.00   0.00   26
 62  ω    124.00 149.00   1.00    2.50    --  113.00  61.00   0.00   25
 63  ω     50.00  76.00   1.00    2.50    --  113.00 -30.00 120.00   26
 64  ω    109.00 142.00   1.00    2.50    --  113.00 -30.00 120.00   33
 65  ω     89.00 136.00   1.00    2.50    --  113.00  45.00-180.00   47
 66  ω    153.00 178.00   1.00    2.50    --  113.00  45.00 -30.00   25
 67  ω    153.00 178.00   1.00    2.50    --  113.00  30.00  30.00   25
 68  ω     60.00  86.00   1.00    2.50    --  113.00 -61.00-120.00   26
 69  ω    119.00 144.00   1.00    2.50    --  113.00 -30.00-120.00   25
 70  ω    143.00 169.00   1.00    2.50    --  113.00  15.00  90.00   26
 71  ω    140.00 171.00   1.00    2.50    --  113.00 -15.00-120.00   31
 72  ω     82.00 121.00   1.00    2.50    --  113.00  70.00 -12.30   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616500000
_diffrn_orient_matrix_UB_12      0.0844824000
_diffrn_orient_matrix_UB_13      -0.0021503000
_diffrn_orient_matrix_UB_21      -0.0180943000
_diffrn_orient_matrix_UB_22      -0.0122033000
_diffrn_orient_matrix_UB_23      -0.0667444000
_diffrn_orient_matrix_UB_31      -0.0864782000
_diffrn_orient_matrix_UB_32      -0.0575878000
_diffrn_orient_matrix_UB_33      0.0109405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81497
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.550
_diffrn_reflns_theta_min         3.534
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       prism
_exptl_crystal_F_000             2057
_exptl_crystal_size_max          0.613
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.227
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10223
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0797
_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)+(0.1736P)²+5.4938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9342
_reflns_number_total             10223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01130a2.cif
_cod_data_source_block           bs210531_mag185_3
_cod_original_formula_sum        'C80.80 H53.80 Cl5.40 F24 N6 O10 Zn2'
_cod_database_code               7245557
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C48B-C42B
 1.51 with sigma of 0.02
 C41-Cl1
 1.8 with sigma of 0.02
 C41B-Cl6B
 1.8 with sigma of 0.02
 C42B-C43B = C42B-C47B = C44B-C45B
 1.39 with sigma of 0.02
 C43B-C44B = C45B-C46B = C46B-C47B
 1.38 with sigma of 0.02
 C48B-C43B = C48B-C47B
 2.52 with sigma of 0.04
 C42B-C44B
 2.42 with sigma of 0.04
 C43B-C45B
 2.39 with sigma of 0.04
 C42B-C46B
 2.41 with sigma of 0.04
 C44B-C46B = C45B-C47B
 2.4 with sigma of 0.04
 C48B-C47B \\sim C48B-C43B
 with sigma of 0.04
 C42B-C43B \\sim C43B-C44B \\sim C44B-C45B \\sim C45B-C46B \\sim C46B-C47B
\\sim C47B-C42B
 with sigma of 0.02
 C42B-C46B \\sim C42B-C44B \\sim C47B-C45B \\sim C43B-C47B \\sim C44B-C46B
\\sim C43B-C45B
 with sigma of 0.04
3. Restrained planarity
 C42B, C43B, C44B, C45B, C46B, C47B, C48B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C32, F8, F9, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42B, C43B, C44B, C45B, C46B, C47B, C48B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20B, C21B, C22B, C23B, C24B, C25B, C26B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4B, Cl5B, Cl6B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7B, C32, F8B, F9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(1)
 Fixed Sof: Cl4B(0.4) Cl5B(0.4) Cl6B(0.4) Cl1(0.5) Cl2(0.5) Cl3(0.5) O1(0.5)
 O1B(0.5) C41B(0.4) H41B(0.4) C7(0.5) H7(0.5) C8(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C41(0.5)
 H41(0.5) C7B(0.5) H7B(0.5) C8B(0.5) C19B(0.5) H19C(0.5) H19D(0.5) C20B(0.5)
 H20C(0.5) H20D(0.5) C21B(0.5) C22B(0.5) H22B(0.5) C23B(0.5) H23B(0.5)
 C24B(0.5) H24B(0.5) C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C42B(0.5)
 C43B(0.5) H43B(0.5) C44B(0.5) H44B(0.5) C45B(0.5) H45B(0.5) C46B(0.5)
 H46B(0.5) C47B(0.5) H47B(0.5) C48B(0.25) H48A(0.25) H48B(0.25) H48C(0.25)
7.a Ternary CH refined with riding coordinates:
 C41B(H41B), C41(H41)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C19B(H19C,H19D), C20B(H20C,H20D)
7.c Me refined with riding coordinates:
 C48B(H48A,H48B,H48C)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C29(H29), C34(H34), C7(H7), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C7B(H7B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B),
 C26B(H26B), C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B)
7.e Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
;
_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 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.03837(3) 1.01933(2) 0.36165(2) 0.03315(17) Uani 1 1 d . . . . .
Cl4B Cl 0.1501(10) 1.4087(14) 0.3561(5) 0.318(9) Uani 0.4 1 d . . P . .
Cl5B Cl 0.2491(5) 1.4162(3) 0.2571(3) 0.153(3) Uani 0.4 1 d . . P . .
Cl6B Cl 0.0589(5) 1.3461(6) 0.2464(5) 0.192(4) Uani 0.4 1 d D . P . .
Cl1 Cl 0.7203(12) 0.5827(7) 0.3984(5) 0.335(9) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.7512(6) 0.3972(5) 0.3996(4) 0.188(3) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.8181(6) 0.5023(6) 0.4951(4) 0.204(4) Uani 0.5 1 d . . P A 1
F1 F 0.0065(3) 1.2257(3) 0.51798(13) 0.0954(10) Uani 1 1 d . . . . .
F2 F 0.1186(3) 1.2749(2) 0.46848(17) 0.1007(11) Uani 1 1 d . . . . .
F3 F -0.0128(4) 1.3413(2) 0.4603(2) 0.139(2) Uani 1 1 d . . . . .
F4 F -0.1609(5) 1.2990(3) 0.2751(3) 0.198(4) Uani 1 1 d . . . . .
F5 F -0.1151(7) 1.1954(5) 0.2194(2) 0.220(4) Uani 1 1 d . . . . .
F6 F -0.2250(5) 1.1800(6) 0.2657(5) 0.249(5) Uani 1 1 d . . . . .
F10 F -0.1069(3) 0.8114(3) 0.18877(13) 0.1070(13) Uani 1 1 d . . . . .
F11 F 0.0389(3) 0.7984(3) 0.20589(14) 0.1141(14) Uani 1 1 d . . . . .
F12 F -0.0181(3) 0.9197(3) 0.17375(11) 0.1001(12) Uani 1 1 d . . . . .
F7B F -0.2090(14) 0.7703(12) 0.3952(12) 0.151(9) Uani 0.359(18) 1 d . . P B 3
F8B F -0.2900(8) 0.8662(16) 0.3539(6) 0.103(6) Uani 0.359(18) 1 d . . P B 3
F9B F -0.2372(13) 0.896(2) 0.4336(10) 0.160(11) Uani 0.359(18) 1 d . . P B 3
F7 F -0.2043(6) 0.8580(8) 0.4454(3) 0.101(3) Uani 0.641(18) 1 d . . P B 4
F8 F -0.2577(8) 0.7961(10) 0.3650(5) 0.148(7) Uani 0.641(18) 1 d . . P B 4
F9 F -0.2826(5) 0.9278(9) 0.3823(6) 0.137(5) Uani 0.641(18) 1 d . . P B 4
O2 O 0.02912(18) 1.12043(15) 0.42382(10) 0.0474(5) Uani 1 1 d . . . . .
O3 O -0.06400(18) 1.09543(17) 0.31205(11) 0.0510(6) Uani 1 1 d . . . . .
O4 O -0.07848(16) 0.94596(16) 0.39076(10) 0.0432(5) Uani 1 1 d . . . . .
O5 O 0.03396(15) 0.93041(14) 0.29129(9) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.4699(5) 0.3165(4) 0.4938(3) 0.0681(16) Uani 0.5 1 d . . P C 1
O1B O 0.6783(5) 0.4601(5) 0.4663(2) 0.075(2) Uani 0.5 1 d . . P D 2
N1 N 0.35443(19) 0.58783(18) 0.18065(11) 0.0411(6) Uani 1 1 d . . . . .
N2 N 0.26596(19) 0.72812(18) 0.35736(11) 0.0397(6) Uani 1 1 d . . . . .
N3 N 0.12467(16) 0.94512(16) 0.42097(10) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.3645(2) 0.6038(2) 0.23865(12) 0.0389(6) Uani 1 1 d . . . . .
H1 H 0.420554 0.584617 0.259046 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2981(2) 0.6463(2) 0.27032(13) 0.0449(7) Uani 1 1 d . . . . .
C3 C 0.3122(2) 0.6601(2) 0.33474(13) 0.0425(7) Uani 1 1 d . . . . .
C4 C 0.3710(3) 0.6036(2) 0.36840(14) 0.0496(8) Uani 1 1 d . . . . .
H4 H 0.402091 0.555386 0.350591 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3834(3) 0.6188(3) 0.42835(14) 0.0521(9) Uani 1 1 d . . . . .
C6 C 0.4435(3) 0.5582(3) 0.46562(14) 0.0545(10) Uani 1 1 d . . . . .
C9 C 0.3367(3) 0.6904(2) 0.45185(13) 0.0501(8) Uani 1 1 d . . . . .
H9 H 0.345060 0.703655 0.492528 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2778(2) 0.7425(2) 0.41573(12) 0.0394(6) Uani 1 1 d . . . . .
C11 C 0.2260(2) 0.8188(2) 0.43950(12) 0.0361(6) Uani 1 1 d . . . . .
C12 C 0.1725(2) 0.87491(19) 0.40209(12) 0.0332(5) Uani 1 1 d . . . . .
H12 H 0.169843 0.862608 0.361170 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2281(3) 0.8384(2) 0.49945(13) 0.0490(8) Uani 1 1 d . . . . .
H13 H 0.263288 0.801984 0.526673 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1790(3) 0.9108(3) 0.51898(14) 0.0514(9) Uani 1 1 d . . . . .
H14 H 0.180299 0.924690 0.559654 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1278(2) 0.9630(2) 0.47875(13) 0.0412(7) Uani 1 1 d . . . . .
H15 H 0.094056 1.012793 0.492375 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2167(3) 0.6751(4) 0.23988(17) 0.0712(14) Uani 1 1 d . . . . .
H16 H 0.169240 0.705217 0.259673 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2065(3) 0.6587(5) 0.17973(18) 0.0857(18) Uani 1 1 d . . . . .
H17 H 0.151522 0.677690 0.157967 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2756(3) 0.6154(3) 0.15223(15) 0.0611(11) Uani 1 1 d . . . . .
H18 H 0.267380 0.604458 0.111241 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0264(4) 1.2619(3) 0.4661(2) 0.0765(14) Uani 1 1 d . . . . .
C28 C -0.0017(3) 1.1966(3) 0.41549(17) 0.0554(9) Uani 1 1 d . . . . .
C29 C -0.0556(4) 1.2290(3) 0.3678(2) 0.0771(15) Uani 1 1 d . . . . .
H29 H -0.074449 1.289854 0.367297 0.093 Uiso 1 1 calc R U . . .
C30 C -0.0828(3) 1.1740(3) 0.3205(2) 0.0666(11) Uani 1 1 d . . . . .
C31 C -0.1434(7) 1.2161(5) 0.2700(4) 0.130(4) Uani 1 1 d . . . . .
C32 C -0.2182(3) 0.8637(4) 0.3875(2) 0.0762(13) Uani 1 1 d . . . . .
C33 C -0.1283(2) 0.8957(3) 0.35974(16) 0.0488(8) Uani 1 1 d . . . . .
C34 C -0.1155(3) 0.8663(3) 0.30242(16) 0.0542(9) Uani 1 1 d . . . . .
H34 H -0.162816 0.830951 0.282985 0.065 Uiso 1 1 calc R U . . .
C35 C -0.0368(2) 0.8868(2) 0.27348(13) 0.0418(6) Uani 1 1 d . . . . .
C36 C -0.0302(3) 0.8523(3) 0.21025(16) 0.0565(9) Uani 1 1 d . . . . .
C41B C 0.1425(14) 1.4188(10) 0.2852(8) 0.123(7) Uani 0.4 1 d D . P . .
H41B H 0.118653 1.480813 0.277677 0.148 Uiso 0.4 1 calc R U P . .
C7 C 0.4324(6) 0.4688(6) 0.4594(3) 0.0570(18) Uani 0.5 1 d . . P C 1
H7 H 0.389304 0.446844 0.429724 0.068 Uiso 0.5 1 calc R U P C 1
C8 C 0.4827(6) 0.4077(5) 0.4956(3) 0.0567(18) Uani 0.5 1 d . . P C 1
C19 C 0.3838(6) 0.2865(7) 0.4668(4) 0.068(2) Uani 0.5 1 d . . P C 1
H19A H 0.383433 0.293857 0.423654 0.081 Uiso 0.5 1 calc R U P C 1
H19B H 0.330682 0.320397 0.481774 0.081 Uiso 0.5 1 calc R U P C 1
C20 C 0.3776(7) 0.1867(7) 0.4835(4) 0.065(2) Uani 0.5 1 d . . P C 1
H20A H 0.396195 0.181085 0.525789 0.078 Uiso 0.5 1 calc R U P C 1
H20B H 0.311226 0.168419 0.478425 0.078 Uiso 0.5 1 calc R U P C 1
C21 C 0.4320(4) 0.1247(4) 0.4522(2) 0.069(2) Uani 0.5 1 d G . P C 1
C22 C 0.4005(4) 0.0368(5) 0.4510(3) 0.0662(19) Uani 0.5 1 d G . P C 1
H22 H 0.347619 0.020451 0.472083 0.079 Uiso 0.5 1 calc R U P C 1
C23 C 0.4464(5) -0.0271(4) 0.4190(3) 0.079(2) Uani 0.5 1 d G . P C 1
H23 H 0.424844 -0.087189 0.418179 0.094 Uiso 0.5 1 calc R U P C 1
C24 C 0.5237(5) -0.0032(4) 0.3882(3) 0.087(3) Uani 0.5 1 d G . P C 1
H24 H 0.555052 -0.046903 0.366289 0.105 Uiso 0.5 1 calc R U P C 1
C25 C 0.5552(4) 0.0847(5) 0.3894(3) 0.073(2) Uani 0.5 1 d G . P C 1
H25 H 0.608037 0.101024 0.368302 0.088 Uiso 0.5 1 calc R U P C 1
C26 C 0.5093(4) 0.1486(4) 0.4214(2) 0.065(2) Uani 0.5 1 d G . P C 1
H26 H 0.530814 0.208666 0.422205 0.078 Uiso 0.5 1 calc R U P C 1
C41 C 0.791(3) 0.492(2) 0.4225(18) 0.210(17) Uiso 0.5 1 d D . P A 1
H41 H 0.851898 0.500179 0.403184 0.252 Uiso 0.5 1 calc R U P A 1
C7B C 0.5299(6) 0.5381(6) 0.4483(3) 0.057(2) Uani 0.5 1 d . . P D 2
H7B H 0.550878 0.563177 0.413099 0.069 Uiso 0.5 1 calc R U P D 2
C8B C 0.5888(6) 0.4807(5) 0.4819(3) 0.056(2) Uani 0.5 1 d . . P D 2
C19B C 0.7189(6) 0.5100(6) 0.4226(3) 0.057(2) Uani 0.5 1 d . . P D 2
H19C H 0.717139 0.574437 0.432415 0.069 Uiso 0.5 1 calc R U P D 2
H19D H 0.684066 0.500796 0.384438 0.069 Uiso 0.5 1 calc R U P D 2
C20B C 0.8198(9) 0.4792(8) 0.4190(5) 0.074(3) Uani 0.5 1 d . . P D 2
H20C H 0.853706 0.490325 0.457313 0.089 Uiso 0.5 1 calc R U P D 2
H20D H 0.820173 0.413898 0.411980 0.089 Uiso 0.5 1 calc R U P D 2
C21B C 0.8707(8) 0.5235(6) 0.3725(4) 0.067(2) Uani 0.5 1 d . . P D 2
C22B C 0.8454(9) 0.5083(8) 0.3129(4) 0.077(2) Uani 0.5 1 d . . P D 2
H22B H 0.793483 0.470734 0.302684 0.092 Uiso 0.5 1 calc R U P D 2
C23B C 0.8943(12) 0.5468(11) 0.2688(6) 0.104(4) Uani 0.5 1 d . . P D 2
H23B H 0.882453 0.531968 0.228550 0.124 Uiso 0.5 1 calc R U P D 2
C24B C 0.9606(13) 0.6073(10) 0.2869(10) 0.124(5) Uani 0.5 1 d . . P D 2
H24B H 0.985808 0.642508 0.256918 0.149 Uiso 0.5 1 calc R U P D 2
C25B C 0.9965(13) 0.6246(10) 0.3444(10) 0.132(5) Uani 0.5 1 d . . P D 2
H25B H 1.051296 0.658661 0.353850 0.158 Uiso 0.5 1 calc R U P D 2
C26B C 0.9415(13) 0.5853(12) 0.3853(8) 0.129(5) Uani 0.5 1 d . . P D 2
H26B H 0.953018 0.601784 0.425296 0.154 Uiso 0.5 1 calc R U P D 2
C42B C 0.4256(13) 0.1891(11) 0.4671(9) 0.165(9) Uiso 0.5 1 d D U P E 2
C43B C 0.5000(12) 0.2210(11) 0.4370(7) 0.143(6) Uiso 0.5 1 d D U P E 2
H43B H 0.517750 0.282166 0.439002 0.172 Uiso 0.5 1 calc R U P E 2
C44B C 0.5464(11) 0.1618(10) 0.4046(7) 0.122(6) Uiso 0.5 1 d D U P E 2
H44B H 0.596993 0.183241 0.383289 0.146 Uiso 0.5 1 calc R U P E 2
C45B C 0.5252(11) 0.0735(10) 0.4007(8) 0.112(5) Uiso 0.5 1 d D U P E 2
H45B H 0.561455 0.034692 0.378021 0.135 Uiso 0.5 1 calc R U P E 2
C46B C 0.4498(9) 0.0403(8) 0.4301(6) 0.097(4) Uiso 0.5 1 d D U P E 2
H46B H 0.432427 -0.020917 0.427512 0.116 Uiso 0.5 1 calc R U P E 2
C47B C 0.4017(10) 0.1001(9) 0.4631(6) 0.092(4) Uiso 0.5 1 d D U P E 2
H47B H 0.350069 0.079221 0.483715 0.111 Uiso 0.5 1 calc R U P E 2
C48B C 0.372(3) 0.250(2) 0.506(2) 0.42(6) Uiso 0.25 1 d D U P E 2
H48A H 0.397143 0.310720 0.504376 0.633 Uiso 0.25 1 calc R U P E 2
H48B H 0.305689 0.250392 0.492748 0.633 Uiso 0.25 1 calc R U P E 2
H48C H 0.378058 0.228242 0.546752 0.633 Uiso 0.25 1 calc R U P E 2
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.1333
2 -2 -1 0.1333
-7 -6 3 0.1871
8 4 -3 0.1405
-1 -8 -7 0.2492
-4 6 10 0.1799
8 0 -9 0.1003
-8 0 9 0.1369
-8 -2 7 0.1316
8 3 -6 0.1241
7 -2 -10 0.1355
8 -4 -4 0.0873
-9 2 5 0.1363
-9 3 1 0.1576
6 -7 1 0.1244
7 -6 0 0.1311
-7 7 -1 0.1854
0 8 -7 0.2206
-8 4 -5 0.2333
5 -7 7 0.1721
0 -8 7 0.1591
-9 1 -3 0.2028
-6 0 -11 0.2755
8 2 7 0.2672
0 -4 13 0.2233
-8 -3 -6 0.2459
3 6 -11 0.2120
7 3 -9 0.1244
6 7 5 0.2304
5 -1 -13 0.1679
-6 -7 -5 0.2459
-5 -5 10 0.1571
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
O2 Zn1 O3 84.60(9) . . ?
O2 Zn1 O4 94.72(10) . . ?
O2 Zn1 O5 171.19(9) . . ?
O2 Zn1 N1 91.87(11) . 2 ?
O2 Zn1 N3 90.15(9) . . ?
O3 Zn1 O4 84.98(10) . . ?
O5 Zn1 O3 86.64(9) . . ?
O5 Zn1 O4 85.38(9) . . ?
O5 Zn1 N1 87.18(10) . 2 ?
O5 Zn1 N3 98.66(9) . . ?
N1 Zn1 O3 89.63(11) 2 . ?
N1 Zn1 O4 171.06(9) 2 . ?
N3 Zn1 O3 171.12(10) . . ?
N3 Zn1 O4 88.33(9) . . ?
N3 Zn1 N1 97.70(10) . 2 ?
C28 O2 Zn1 127.0(2) . . ?
C30 O3 Zn1 125.4(3) . . ?
C33 O4 Zn1 125.0(2) . . ?
C35 O5 Zn1 124.9(2) . . ?
C8 O1 C19 115.9(7) . . ?
C8B O1B C19B 119.4(5) . . ?
C1 N1 Zn1 119.5(2) . 2_545 ?
C18 N1 Zn1 122.8(2) . 2_545 ?
C18 N1 C1 117.7(3) . . ?
C3 N2 C10 117.7(2) . . ?
C12 N3 Zn1 120.10(18) . . ?
C12 N3 C15 118.8(2) . . ?
C15 N3 Zn1 120.95(19) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 C16 117.6(3) . . ?
C16 C2 C3 121.0(3) . . ?
N2 C3 C2 116.4(3) . . ?
N2 C3 C4 123.2(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.1(3) . . ?
C9 C5 C4 118.0(3) . . ?
C9 C5 C6 121.8(3) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 C8 119.7(5) . 3_666 ?
C7 C6 C8B 69.1(5) . 3_666 ?
C8 C6 C5 121.3(5) 3_666 . ?
C7B C6 C5 118.6(4) . . ?
C7B C6 C8B 119.8(4) . 3_666 ?
C8B C6 C5 121.5(4) 3_666 . ?
C5 C9 H9 120.1 . . ?
C5 C9 C10 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 C11 116.4(2) . . ?
C9 C10 C11 121.1(3) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 C13 117.0(3) . . ?
C13 C11 C10 122.4(3) . . ?
N3 C12 C11 123.3(2) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C11 C13 H13 120.1 . . ?
C14 C13 C11 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C2 C16 H16 120.7 . . ?
C2 C16 C17 118.5(3) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 122.6(3) . . ?
N1 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
F1 C27 C28 110.0(4) . . ?
F2 C27 F1 106.2(4) . . ?
F2 C27 C28 109.8(4) . . ?
F3 C27 F1 110.0(5) . . ?
F3 C27 F2 106.7(5) . . ?
F3 C27 C28 113.8(4) . . ?
O2 C28 C27 113.1(3) . . ?
O2 C28 C29 128.6(4) . . ?
C29 C28 C27 118.3(3) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
O3 C30 C29 129.4(4) . . ?
O3 C30 C31 113.2(4) . . ?
C29 C30 C31 117.3(4) . . ?
F4 C31 F5 113.0(9) . . ?
F4 C31 F6 103.5(8) . . ?
F4 C31 C30 115.9(6) . . ?
F5 C31 F6 99.2(8) . . ?
F5 C31 C30 112.5(6) . . ?
F6 C31 C30 111.0(9) . . ?
F7B C32 C33 106.6(7) . . ?
F8B C32 F7B 100.0(12) . . ?
F8B C32 C33 114.7(7) . . ?
F9B C32 F7B 108.2(17) . . ?
F9B C32 F8B 107.8(14) . . ?
F9B C32 C33 117.8(8) . . ?
F7 C32 F9 101.5(7) . . ?
F7 C32 C33 110.2(5) . . ?
F8 C32 F7 113.3(9) . . ?
F8 C32 F9 104.5(8) . . ?
F8 C32 C33 116.8(5) . . ?
F9 C32 C33 109.2(6) . . ?
O4 C33 C32 115.1(3) . . ?
O4 C33 C34 128.8(3) . . ?
C34 C33 C32 116.1(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
O5 C35 C34 129.1(3) . . ?
O5 C35 C36 112.9(3) . . ?
C34 C35 C36 118.0(3) . . ?
F10 C36 C35 114.2(3) . . ?
F11 C36 F10 107.8(4) . . ?
F11 C36 F12 107.6(4) . . ?
F11 C36 C35 111.7(3) . . ?
F12 C36 F10 104.7(4) . . ?
F12 C36 C35 110.5(3) . . ?
Cl4B C41B Cl5B 111.3(13) . . ?
Cl4B C41B Cl6B 115.9(11) . . ?
Cl4B C41B H41B 105.3 . . ?
Cl5B C41B Cl6B 112.7(9) . . ?
Cl5B C41B H41B 105.3 . . ?
Cl6B C41B H41B 105.3 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
O1 C8 C6 117.6(6) . 3_666 ?
O1 C8 C7 124.4(8) . . ?
C7 C8 C6 117.8(7) . 3_666 ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
O1 C19 C20 105.0(7) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 C19 117.8(7) . . ?
C21 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C22 C21 C20 116.2(6) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C20 123.7(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
Cl1 C41 H41 105.5 . . ?
Cl2 C41 Cl1 113(2) . . ?
Cl2 C41 Cl3 117(2) . . ?
Cl2 C41 H41 105.5 . . ?
Cl3 C41 Cl1 109(2) . . ?
Cl3 C41 H41 105.5 . . ?
C6 C7B H7B 119.7 . . ?
C6 C7B C8B 120.6(6) . . ?
C8B C7B H7B 119.7 . . ?
O1B C8B C7B 122.3(7) . . ?
O1B C19B H19C 110.1 . . ?
O1B C19B H19D 110.1 . . ?
O1B C19B C20B 108.0(6) . . ?
H19C C19B H19D 108.4 . . ?
C20B C19B H19C 110.1 . . ?
C20B C19B H19D 110.1 . . ?
C19B C20B H20C 108.7 . . ?
C19B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C21B C20B C19B 114.1(7) . . ?
C21B C20B H20C 108.7 . . ?
C21B C20B H20D 108.7 . . ?
C22B C21B C20B 120.7(11) . . ?
C26B C21B C20B 122.0(12) . . ?
C26B C21B C22B 117.2(12) . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B C21B 121.4(13) . . ?
C23B C22B H22B 119.3 . . ?
C22B C23B H23B 122.3 . . ?
C24B C23B C22B 115.4(15) . . ?
C24B C23B H23B 122.3 . . ?
C23B C24B H24B 115.8 . . ?
C23B C24B C25B 128.3(16) . . ?
C25B C24B H24B 115.8 . . ?
C24B C25B H25B 124.5 . . ?
C26B C25B C24B 111.0(16) . . ?
C26B C25B H25B 124.5 . . ?
C21B C26B H26B 117.4 . . ?
C25B C26B C21B 125.1(16) . . ?
C25B C26B H26B 117.4 . . ?
C43B C42B C48B 120.9(16) . . ?
C47B C42B C43B 119.7(13) . . ?
C47B C42B C48B 119.3(16) . . ?
C42B C43B H43B 121.3 . . ?
C44B C43B C42B 117.3(13) . . ?
C44B C43B H43B 121.3 . . ?
C43B C44B H44B 118.0 . . ?
C43B C44B C45B 124.1(12) . . ?
C45B C44B H44B 118.0 . . ?
C44B C45B H45B 120.3 . . ?
C44B C45B C46B 119.5(12) . . ?
C46B C45B H45B 120.3 . . ?
C45B C46B H46B 121.5 . . ?
C47B C46B C45B 117.0(10) . . ?
C47B C46B H46B 121.5 . . ?
C42B C47B C46B 122.4(11) . . ?
C42B C47B H47B 118.8 . . ?
C46B C47B H47B 118.8 . . ?
C42B C48B H48A 109.5 . . ?
C42B C48B H48B 109.5 . . ?
C42B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
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 O2 2.083(2) . ?
Zn1 O3 2.132(2) . ?
Zn1 O4 2.136(2) . ?
Zn1 O5 2.083(2) . ?
Zn1 N1 2.120(3) 2 ?
Zn1 N3 2.100(2) . ?
Cl4B C41B 1.62(2) . ?
Cl5B C41B 1.687(19) . ?
Cl6B C41B 1.812(16) . ?
Cl1 C41 1.766(18) . ?
Cl2 C41 1.61(4) . ?
Cl3 C41 1.68(4) . ?
F1 C27 1.345(7) . ?
F2 C27 1.332(7) . ?
F3 C27 1.317(5) . ?
F4 C31 1.273(8) . ?
F5 C31 1.282(11) . ?
F6 C31 1.287(14) . ?
F10 C36 1.326(5) . ?
F11 C36 1.285(6) . ?
F12 C36 1.325(5) . ?
F7B C32 1.415(17) . ?
F8B C32 1.249(13) . ?
F9B C32 1.204(13) . ?
F7 C32 1.328(8) . ?
F8 C32 1.255(9) . ?
F9 C32 1.332(10) . ?
O2 C28 1.233(4) . ?
O3 C30 1.224(5) . ?
O4 C33 1.233(4) . ?
O5 C35 1.254(4) . ?
O1 C8 1.378(10) . ?
O1 C19 1.419(11) . ?
O1B C8B 1.382(9) . ?
O1B C19B 1.397(11) . ?
N1 C1 1.344(4) . ?
N1 C18 1.336(4) . ?
N2 C3 1.334(4) . ?
N2 C10 1.350(4) . ?
N3 C12 1.338(4) . ?
N3 C15 1.343(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C2 C3 1.486(4) . ?
C2 C16 1.391(5) . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C6 1.486(4) . ?
C5 C9 1.385(4) . ?
C6 C7 1.353(10) . ?
C6 C8 1.434(9) 3_666 ?
C6 C7B 1.351(8) . ?
C6 C8B 1.429(8) 3_666 ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 C11 1.480(4) . ?
C11 C12 1.396(4) . ?
C11 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9500 . ?
C27 C28 1.550(6) . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 C31 1.539(7) . ?
C32 C33 1.540(5) . ?
C33 C34 1.401(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(5) . ?
C35 C36 1.540(4) . ?
C41B H41B 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.404(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.545(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.427(12) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C41 H41 1.0000 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.403(8) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.523(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.475(15) . ?
C21B C22B 1.408(14) . ?
C21B C26B 1.39(2) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.382(17) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.36(2) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.40(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.39(3) . ?
C26B H26B 0.9500 . ?
C42B C43B 1.383(11) . ?
C42B C47B 1.378(11) . ?
C42B C48B 1.513(18) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.351(11) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.358(11) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.392(11) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.379(10) . ?
C47B H47B 0.9500 . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
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 O2 C28 C27 -164.0(3) . . . . ?
Zn1 O2 C28 C29 15.4(7) . . . . ?
Zn1 O3 C30 C29 -11.0(9) . . . . ?
Zn1 O3 C30 C31 167.4(5) . . . . ?
Zn1 O4 C33 C32 -169.5(3) . . . . ?
Zn1 O4 C33 C34 8.4(6) . . . . ?
Zn1 O5 C35 C34 -20.2(5) . . . . ?
Zn1 O5 C35 C36 160.6(2) . . . . ?
Zn1 N1 C1 C2 -178.8(3) 2_545 . . . ?
Zn1 N1 C18 C17 179.4(5) 2_545 . . . ?
Zn1 N3 C12 C11 -175.4(2) . . . . ?
Zn1 N3 C15 C14 175.3(3) . . . . ?
F1 C27 C28 O2 -50.4(6) . . . . ?
F1 C27 C28 C29 130.1(5) . . . . ?
F2 C27 C28 O2 66.2(6) . . . . ?
F2 C27 C28 C29 -113.3(5) . . . . ?
F3 C27 C28 O2 -174.3(5) . . . . ?
F3 C27 C28 C29 6.2(8) . . . . ?
F7B C32 C33 O4 -114.8(14) . . . . ?
F7B C32 C33 C34 67.1(14) . . . . ?
F8B C32 C33 O4 135.6(13) . . . . ?
F8B C32 C33 C34 -42.6(14) . . . . ?
F9B C32 C33 O4 7(2) . . . . ?
F9B C32 C33 C34 -171(2) . . . . ?
F7 C32 C33 O4 -30.9(8) . . . . ?
F7 C32 C33 C34 150.9(7) . . . . ?
F8 C32 C33 O4 -162.1(11) . . . . ?
F8 C32 C33 C34 19.8(12) . . . . ?
F9 C32 C33 O4 79.7(9) . . . . ?
F9 C32 C33 C34 -98.4(9) . . . . ?
O2 C28 C29 C30 0.1(9) . . . . ?
O3 C30 C31 F4 -176.4(9) . . . . ?
O3 C30 C31 F5 -44.2(12) . . . . ?
O3 C30 C31 F6 66.0(10) . . . . ?
O4 C33 C34 C35 4.8(7) . . . . ?
O5 C35 C36 F10 -175.5(4) . . . . ?
O5 C35 C36 F11 61.8(5) . . . . ?
O5 C35 C36 F12 -57.8(5) . . . . ?
O1 C19 C20 C21 -77.7(9) . . . . ?
O1B C19B C20B C21B 177.4(10) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
N1 C1 C2 C16 -0.8(6) . . . . ?
N2 C3 C4 C5 -0.8(6) . . . . ?
N2 C10 C11 C12 -3.5(5) . . . . ?
N2 C10 C11 C13 176.7(3) . . . . ?
C1 N1 C18 C17 0.2(7) . . . . ?
C1 C2 C3 N2 155.1(3) . . . . ?
C1 C2 C3 C4 -25.0(6) . . . . ?
C1 C2 C16 C17 0.6(8) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C2 C16 C17 C18 0.0(10) . . . . ?
C3 N2 C10 C9 1.0(5) . . . . ?
C3 N2 C10 C11 179.7(3) . . . . ?
C3 C2 C16 C17 -178.7(5) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C3 C4 C5 C9 -0.4(6) . . . . ?
C4 C5 C6 C7 -47.1(7) . . . . ?
C4 C5 C6 C8 128.1(6) . . . 3_666 ?
C4 C5 C6 C7B 49.3(8) . . . . ?
C4 C5 C6 C8B -129.1(6) . . . 3_666 ?
C4 C5 C9 C10 1.8(7) . . . . ?
C5 C6 C7 C8 -176.0(7) . . . . ?
C5 C6 C7B C8B -179.6(7) . . . . ?
C5 C9 C10 N2 -2.2(6) . . . . ?
C5 C9 C10 C11 179.3(4) . . . . ?
C6 C5 C9 C10 -176.9(4) . . . . ?
C6 C7 C8 O1 175.6(8) . . . . ?
C6 C7 C8 C6 -8.6(12) . . . 3_666 ?
C6 C7B C8B O1B -178.6(8) . . . . ?
C6 C7B C8B C6 1.1(13) . . . 3_666 ?
C9 C5 C6 C7 131.5(6) . . . . ?
C9 C5 C6 C8 -53.3(7) . . . 3_666 ?
C9 C5 C6 C7B -132.1(6) . . . . ?
C9 C5 C6 C8B 49.5(8) . . . 3_666 ?
C9 C10 C11 C12 175.1(3) . . . . ?
C9 C10 C11 C13 -4.7(6) . . . . ?
C10 N2 C3 C2 -179.7(3) . . . . ?
C10 N2 C3 C4 0.5(5) . . . . ?
C10 C11 C12 N3 -179.6(3) . . . . ?
C10 C11 C13 C14 179.5(4) . . . . ?
C11 C13 C14 C15 0.2(6) . . . . ?
C12 N3 C15 C14 0.0(5) . . . . ?
C12 C11 C13 C14 -0.3(6) . . . . ?
C13 C11 C12 N3 0.3(5) . . . . ?
C13 C14 C15 N3 0.0(6) . . . . ?
C15 N3 C12 C11 -0.1(5) . . . . ?
C16 C2 C3 N2 -25.6(6) . . . . ?
C16 C2 C3 C4 154.2(5) . . . . ?
C16 C17 C18 N1 -0.4(10) . . . . ?
C18 N1 C1 C2 0.4(5) . . . . ?
C27 C28 C29 C30 179.5(5) . . . . ?
C28 C29 C30 O3 -2.2(10) . . . . ?
C28 C29 C30 C31 179.4(7) . . . . ?
C29 C30 C31 F4 2.2(13) . . . . ?
C29 C30 C31 F5 134.4(9) . . . . ?
C29 C30 C31 F6 -115.4(8) . . . . ?
C32 C33 C34 C35 -177.3(4) . . . . ?
C33 C34 C35 O5 1.7(7) . . . . ?
C33 C34 C35 C36 -179.1(4) . . . . ?
C34 C35 C36 F10 5.2(6) . . . . ?
C34 C35 C36 F11 -117.5(5) . . . . ?
C34 C35 C36 F12 122.8(4) . . . . ?
C8 O1 C19 C20 -167.1(7) . . . . ?
C8 C6 C7 C8 8.7(12) 3_666 . . . ?
C19 O1 C8 C6 165.0(7) . . . 3_666 ?
C19 O1 C8 C7 -19.2(12) . . . . ?
C19 C20 C21 C22 -156.3(6) . . . . ?
C19 C20 C21 C26 20.2(10) . . . . ?
C20 C21 C22 C23 176.7(6) . . . . ?
C20 C21 C26 C25 -176.4(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C8B O1B C19B C20B 174.4(9) . . . . ?
C8B C6 C7B C8B -1.1(13) 3_666 . . . ?
C19B O1B C8B C6 -167.2(7) . . . 3_666 ?
C19B O1B C8B C7B 12.6(13) . . . . ?
C19B C20B C21B C22B -67.3(13) . . . . ?
C19B C20B C21B C26B 109.0(14) . . . . ?
C20B C21B C22B C23B -177.7(11) . . . . ?
C20B C21B C26B C25B 175.2(15) . . . . ?
C21B C22B C23B C24B -7.1(19) . . . . ?
C22B C21B C26B C25B -8(2) . . . . ?
C22B C23B C24B C25B 12(3) . . . . ?
C23B C24B C25B C26B -13(3) . . . . ?
C24B C25B C26B C21B 11(3) . . . . ?
C26B C21B C22B C23B 5.8(17) . . . . ?
C42B C43B C44B C45B -0.9(18) . . . . ?
C43B C42B C47B C46B 1(3) . . . . ?
C43B C44B C45B C46B 2(3) . . . . ?
C44B C45B C46B C47B -1(2) . . . . ?
C45B C46B C47B C42B 0(2) . . . . ?
C47B C42B C43B C44B -0.2(17) . . . . ?
C48B C42B C43B C44B 178(3) . . . . ?
C48B C42B C47B C46B -178(3) . . . . ?
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
-1.9976 1.9993 0.9970 0.2899 -0.0548 0.0685
1.9976 -1.9993 -0.9970 -0.2899 0.0548 -0.0685
-7.3434 -5.7570 2.9811 -0.0401 0.0042 0.9992
8.3050 4.0168 -3.3291 -0.1655 0.0229 -0.9859
-0.9915 -8.3922 -7.1795 -0.6324 0.5995 0.4905
-3.5819 6.2120 10.1296 0.7239 -0.6871 0.0628
7.8676 0.2413 -8.5397 -0.4463 0.4247 -0.7877
-7.8315 -0.1053 8.6337 0.4554 -0.4333 0.7778
-8.1500 -1.9593 7.1586 0.3215 -0.3064 0.8960
8.1655 2.7865 -6.3591 -0.2543 0.2427 -0.9362
6.8414 -2.3341 -9.9375 -0.5976 0.5680 -0.5659
8.1324 -3.9933 -4.4666 -0.8291 0.1997 -0.5222
-8.6695 2.4510 4.5462 0.7318 -0.1765 0.6583
-8.7575 3.2498 0.8326 0.8127 0.0632 0.5793
5.9608 -7.3897 0.9045 -0.9937 -0.0781 -0.0800
7.4858 -5.7303 0.1273 -0.9459 -0.0740 -0.3160
-6.7795 6.6005 -0.5161 0.9767 0.0766 0.2005
-0.1330 8.3789 -7.4621 0.7321 0.3982 -0.5527
-7.5706 4.0303 -5.3358 0.8187 0.4439 0.3642
4.9382 -6.6154 7.0161 -0.8784 -0.4769 0.0307
0.1151 -8.3808 7.4596 -0.7312 -0.3977 0.5543
-8.9983 0.7443 -2.7536 0.6235 0.3375 0.7052
-5.8010 0.2306 -11.0425 0.4009 0.8392 0.3676
7.7605 2.3645 6.6308 -0.2929 -0.6118 -0.7347
0.1196 -4.2817 13.2549 -0.3976 -0.8346 0.3813
-7.8933 -2.6455 -6.0115 0.2760 0.5763 0.7692
3.3076 5.5995 -11.1600 0.2931 0.6167 -0.7306
7.0795 2.6621 -9.2926 -0.1916 0.4596 -0.8672
5.7709 6.7906 4.7505 0.2077 -0.5044 -0.8381
4.9396 -0.5535 -12.9148 -0.3235 0.7794 -0.5366
-5.8372 -6.7836 -4.5783 -0.2034 0.4940 0.8453
-4.8754 -5.4393 9.9043 -0.1803 -0.5065 0.8432
