#------------------------------------------------------------------------------
#$Date: 2023-02-25 10:44:29 +0200 (Sat, 25 Feb 2023) $
#$Revision: 281145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712417.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_7712417
loop_
_publ_author_name
'Essien, Nsikak B.'
'Galvácsi , Antal Tamás'
'Kállay, Csilla'
'Al-Hilaly, Youssra Kareem'
'Gonzalez-Mendez, Ramon'
'Akien, Geoffrey'
'Tizzard, Graham J.'
'Coles, Simon'
'Besora, Maria'
'Kostakis, George E.'
_publ_section_title
;
 Fluorine-based Zn salan complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04082D
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C40 H44 F4 N4 O4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C40 H48 F4 N4 O6 Zn2'
_chemical_formula_weight         887.56
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-29
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                64.867(6)
_cell_angle_beta                 75.150(6)
_cell_angle_gamma                78.068(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1202(5)
_cell_length_b                   10.6670(5)
_cell_length_c                   12.4761(8)
_cell_measurement_reflns_used    25493
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.8650
_cell_measurement_theta_min      5.6320
_cell_volume                     939.73(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  89.00   1.00    1.00    --    0.00  30.00 -90.00   75
  2  ω    -77.00  -5.00   1.00    1.00    --    0.00  30.00 -90.00   72
  3  ω   -175.00-137.00   1.00    1.00    --  -87.00  12.00-150.17   38
  4  ω   -160.00-133.00   1.00    1.00    --  -87.00  60.00  -9.76   27
  5  ω   -111.00 -76.00   1.00    1.00    --  -87.00  60.00  -9.76   35
  6  ω    -46.00 -19.00   1.00    1.00    --  -87.00  60.00  -9.76   27
  7  ω   -159.00 -88.00   1.00    1.00    --  -87.00  60.00 109.71   71
  8  ω   -141.00 -75.00   1.00    1.00    --  -87.00  50.00  30.00   66
  9  ω   -153.00-103.00   1.00    1.00    --  -87.00  40.00  90.00   50
 10  ω    -75.00 -30.00   1.00    1.00    --  -87.00  40.00  90.00   45
 11  ω   -176.00-121.00   1.00    1.00    --  -87.00  60.00  71.73   55
 12  ω    -58.00   1.00   1.00    1.00    --  -87.00  60.00  71.73   59
 13  ω   -175.00-137.00   1.00    1.00    --  -87.00  60.00 -34.01   38
 14  ω   -122.00 -46.00   1.00    1.00    --  -87.00  60.00 -34.01   76
 15  ω   -174.00 -67.00   1.00    1.00    --  -87.00  30.00-120.00  107
 16  ω   -113.00  -1.00   1.00    1.00    --  -87.00  12.00-150.17  112
 17  ω    -46.00 -19.00   1.00    1.00    --  -87.00  60.00-106.92   27
 18  ω   -173.00-119.00   1.00    1.00    --  -87.00  60.00-161.23   54
 19  ω   -161.00 -76.00   1.00    1.00    --  -87.00  60.00-106.92   85
 20  ω   -164.00-138.00   1.00    1.00    --  -87.00  27.00-153.00   26
 21  ω    -71.00 -45.00   1.00    1.00    --  -87.00  10.00 -60.00   26
 22  ω   -162.00-136.00   1.00    1.00    --  -87.00  40.00 -30.00   26
 23  ω   -163.00-137.00   1.00    1.00    --  -87.00  10.00 -60.00   26
 24  ω    -84.00 -59.00   1.00    1.00    --    5.00  50.00  60.00   25
 25  ω   -111.00 -85.00   1.00    1.00    --  -87.00  40.00 -60.00   26
 26  ω   -117.00 -91.00   1.00    1.00    --  -87.00  58.00 149.86   26
 27  ω    -39.00   0.00   1.00    1.00    --  -87.00  30.00 150.00   39
 28  ω   -156.00-130.00   1.00    1.00    --  -87.00  40.00-180.00   26
 29  ω   -171.00-145.00   1.00    1.00    --  -87.00  58.00 149.86   26
 30  ω   -102.00 -76.00   1.00    1.00    --  -87.00  30.00 150.00   26
 31  ω    -40.00 -14.00   1.00    1.00    --  -87.00  58.00 149.86   26
 32  ω    -81.00 -55.00   1.00    1.00    --  -87.00  50.00 -90.00   26
 33  ω    -29.00  -3.00   1.00    1.00    --  -87.00  50.00 -90.00   26
 34  ω    -59.00 -33.00   1.00    1.00    --  -87.00  42.00 120.95   26
 35  ω   -143.00-117.00   1.00    1.00    --  -87.00  50.00   0.00   26
 36  ω   -158.00-117.00   1.00    1.00    --  -87.00  42.00 120.95   41
 37  ω    -89.00  89.00   1.00    1.00    --    0.00  10.00 120.00  178
 38  ω    -89.00  89.00   1.00    1.00    --    0.00  20.00-120.00  178
 39  ω    -89.00  89.00   1.00    1.00    --    0.00  50.00-180.00  178
 40  ω   -176.00 -22.00   1.00    1.00    --  -87.00  58.00 140.53  154
 41  ω   -176.00   2.00   1.00    1.00    --  -87.00   0.00  30.00  178
 42  ω     13.00  59.00   1.00    1.00    --  -30.00  53.00-119.47   46
 43  ω   -110.00 -84.00   1.00    1.00    --  -30.00  53.00-119.47   26
 44  ω      3.00  43.00   1.00    1.00    --  -46.00  56.00 179.68   40
 45  ω     10.00  35.00   1.00    1.00    --  -54.00  60.00  33.46   25
 46  ω   -110.00 -84.00   1.00    1.00    --  -58.00  58.00  58.43   26
 47  ω      0.00  29.00   1.00    1.00    --  -58.00  49.00 -29.09   29
 48  ω      6.00  31.00   1.00    1.00    --  -58.00  58.00  58.43   25
 49  ω     -3.00  23.00   1.00    1.00    --  -66.00  45.00 126.07   26
 50  ω    -11.00  15.00   1.00    1.00    --  -74.00  60.00-164.07   26
 51  ω    -10.00  15.00   1.00    1.00    --  -74.00  60.00 102.72   25
 52  ω    -12.00  14.00   1.00    1.00    --  -74.00  53.00 -73.55   26
 53  ω    -11.00  15.00   1.00    1.00    --  -74.00  58.00  26.08   26
 54  ω    -15.00  11.00   1.00    1.00    --  -78.00  57.00 -77.01   26
 55  ω    -16.00  10.00   1.00    1.00    --  -78.00  55.00 136.76   26
 56  ω    -20.00   6.00   1.00    1.00    --  -82.00  54.00-132.78   26
 57  ω    -24.00   2.00   1.00    1.00    --  -87.00  50.00-120.00   26
 58  ω   -134.00-108.00   1.00    1.00    --  -87.00  50.00-120.00   26
 59  ω    -56.00 -10.00   1.00    1.00    --  -87.00  30.00 -90.00   46
 60  ω    -43.00   2.00   1.00    1.00    --  -87.00  54.00 -95.65   45
 61  ω   -172.00-146.00   1.00    1.00    --  -87.00  50.00   0.00   26
 62  ω    -42.00   0.00   1.00    1.00    --  -87.00  50.00 -30.00   42
 63  ω    -27.00   1.00   1.00    1.00    --  -87.00  50.00-180.00   28
 64  ω    -96.00 -70.00   1.00    1.00    --  -87.00  26.00 106.66   26
 65  ω   -158.00-115.00   1.00    1.00    --  -87.00  26.00 106.66   43
 66  ω    -38.00  -5.00   1.00    1.00    --  -87.00  50.00   0.00   33
 67  ω    -28.00   1.00   1.00    1.00    --  -87.00  50.00 120.00   29
 68  ω    -35.00   2.00   1.00    1.00    --  -87.00  53.00 -53.72   37
 69  ω   -119.00 -94.00   1.00    1.00    --  -87.00  53.00 -53.72   25
 70  ω   -109.00 -83.00   1.00    1.00    --  -87.00  50.00  90.00   26
 71  ω   -147.00-103.00   1.00    1.00    --  -87.00  20.00 -30.00   44
 72  ω    -41.00   2.00   1.00    1.00    --  -87.00  60.00  25.99   43
 73  ω    -27.00  -1.00   1.00    1.00    --  -87.00  50.00 150.00   26
 74  ω    -74.00 -48.00   1.00    1.00    --  -87.00  50.00 150.00   26
 75  ω   -138.00-112.00   1.00    1.00    --  -87.00  60.00  25.99   26
 76  ω    -37.00   0.00   1.00    1.00    --  -87.00  50.00-150.00   37
 77  ω    -28.00  -2.00   1.00    1.00    --  -87.00  50.00  90.00   26
 78  ω    -42.00 -10.00   1.00    1.00    --  -87.00  20.00 -30.00   32
 79  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00   0.00  178
 80  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00 -30.00  178
 81  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00-180.00  178
 82  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00-150.00  178
 83  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00-120.00  178
 84  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00 -90.00  178
 85  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00 -60.00  178
 86  ω   -107.00  71.00   1.00    1.00    --  -18.00  55.00 179.70  178
 87  ω   -119.00  59.00   1.00    1.00    --  -30.00  53.00-119.47  178
 88  ω   -131.00  47.00   1.00    1.00    --  -42.00  54.00 171.20  178
 89  ω     21.00  47.00   1.00    1.00    --  -42.00  57.00-142.70   26
 90  ω     -3.00  23.00   1.00    1.00    --  -66.00  56.00  95.62   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1220360000
_diffrn_orient_matrix_UB_12      0.0437942000
_diffrn_orient_matrix_UB_13      0.0982055000
_diffrn_orient_matrix_UB_21      0.1287029000
_diffrn_orient_matrix_UB_22      -0.0765402000
_diffrn_orient_matrix_UB_23      0.0853615000
_diffrn_orient_matrix_UB_31      0.0868047000
_diffrn_orient_matrix_UB_32      0.1340184000
_diffrn_orient_matrix_UB_33      -0.0486109000
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31560
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.060
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         5.672
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0377
_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)+(0.0736P)²+0.1307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                6201
_reflns_number_total             6398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04082d2.cif
_cod_data_source_block           2RR
_cod_database_code               7712417
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Zn C H O N F'
_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.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.917
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C8(H8), C13(H13), C28(H28), C33(H33)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24),
 C25(H25), C36(H36), C37(H37), C38(H38)
;
_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 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.559
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.70204(5) 0.48513(5) 0.52445(4) 0.01598(19) Uani 1 1 d . . . . .
Zn2 Zn 0.32642(6) 0.59821(5) 0.47952(4) 0.01620(19) Uani 1 1 d . . . . .
F1 F 0.8758(4) 0.7327(4) 0.1349(3) 0.0298(8) Uani 1 1 d . . . . .
F2 F 0.4444(4) 0.9319(4) 0.4816(3) 0.0268(8) Uani 1 1 d . . . . .
F3 F 0.6152(4) 0.1603(4) 0.5109(3) 0.0267(8) Uani 1 1 d . . . . .
F4 F 0.1072(4) 0.3386(4) 0.8587(3) 0.0298(8) Uani 1 1 d . . . . .
O1 O 0.8479(5) 0.5961(4) 0.3756(4) 0.0191(9) Uani 1 1 d . . . . .
O2 O 0.5168(5) 0.6536(5) 0.5260(4) 0.0172(10) Uani 1 1 d . . . . .
O3 O 0.5156(5) 0.4332(5) 0.4730(4) 0.0168(9) Uani 1 1 d . . . . .
O4 O 0.1700(5) 0.4858(4) 0.6190(4) 0.0191(9) Uani 1 1 d . . . . .
N1 N 0.8790(6) 0.2994(6) 0.5487(5) 0.0179(11) Uani 1 1 d . . . . .
H1 H 0.836080 0.239402 0.520569 0.022 Uiso 1 1 calc R U . . .
N2 N 0.6693(6) 0.4078(5) 0.7139(4) 0.0179(10) Uani 1 1 d . . . . .
H2 H 0.753621 0.444718 0.735936 0.021 Uiso 1 1 calc R U . . .
N3 N 0.3100(6) 0.6552(5) 0.2979(4) 0.0195(10) Uani 1 1 d . . . . .
H3 H 0.248618 0.584910 0.294933 0.023 Uiso 1 1 calc R U . . .
N4 N 0.1688(6) 0.7908(6) 0.4583(5) 0.0183(12) Uani 1 1 d . . . . .
H4 H 0.203202 0.835226 0.504276 0.022 Uiso 1 1 calc R U . . .
C1 C 0.9524(7) 0.5381(7) 0.3025(6) 0.0188(13) Uani 1 1 d . . . . .
C2 C 0.9701(7) 0.6071(7) 0.1790(6) 0.0218(13) Uani 1 1 d . . . . .
C3 C 1.0821(7) 0.5602(7) 0.0962(5) 0.0231(13) Uani 1 1 d . . . . .
H3A H 1.091833 0.613705 0.012038 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1797(8) 0.4326(7) 0.1400(6) 0.0280(15) Uani 1 1 d . . . . .
H4A H 1.255260 0.396112 0.085496 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1669(8) 0.3597(7) 0.2613(6) 0.0225(13) Uani 1 1 d . . . . .
H5 H 1.235667 0.272995 0.290112 0.027 Uiso 1 1 calc R U . . .
C6 C 1.0548(7) 0.4090(7) 0.3452(6) 0.0202(13) Uani 1 1 d . . . . .
C7 C 1.0544(7) 0.3307(7) 0.4773(6) 0.0197(13) Uani 1 1 d . . . . .
H7A H 1.130536 0.242222 0.490090 0.024 Uiso 1 1 calc R U . . .
H7B H 1.100839 0.386469 0.506774 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8805(7) 0.2222(6) 0.6802(5) 0.0207(12) Uani 1 1 d . . . . .
H8 H 0.970740 0.255974 0.699678 0.025 Uiso 1 1 calc R U . . .
C9 C 0.9251(9) 0.0657(7) 0.7132(6) 0.0265(15) Uani 1 1 d . . . . .
H9A H 1.039390 0.047969 0.666516 0.032 Uiso 1 1 calc R U . . .
H9B H 0.840153 0.030755 0.691176 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9263(9) -0.0136(7) 0.8487(6) 0.0309(15) Uani 1 1 d . . . . .
H10A H 0.946548 -0.115104 0.868516 0.037 Uiso 1 1 calc R U . . .
H10B H 1.020571 0.012692 0.869138 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7555(8) 0.0205(6) 0.9228(5) 0.0348(13) Uani 1 1 d . . . . .
H11A H 0.663334 -0.015628 0.908956 0.042 Uiso 1 1 calc R U . . .
H11B H 0.761028 -0.026737 1.009554 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7122(8) 0.1764(6) 0.8898(5) 0.0261(13) Uani 1 1 d . . . . .
H12A H 0.799021 0.211599 0.909857 0.031 Uiso 1 1 calc R U . . .
H12B H 0.599038 0.194779 0.937388 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7082(6) 0.2530(5) 0.7547(5) 0.0222(11) Uani 1 1 d . . . . .
H13 H 0.618086 0.217386 0.736863 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4914(7) 0.4499(7) 0.7683(5) 0.0221(13) Uani 1 1 d . . . . .
H14A H 0.407739 0.423745 0.738090 0.027 Uiso 1 1 calc R U . . .
H14B H 0.473120 0.398931 0.856995 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4610(7) 0.6022(7) 0.7385(6) 0.0198(13) Uani 1 1 d . . . . .
C16 C 0.4135(8) 0.6534(8) 0.8305(6) 0.0260(15) Uani 1 1 d . . . . .
H16 H 0.405595 0.589006 0.912044 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3783(8) 0.7932(8) 0.8064(7) 0.0304(17) Uani 1 1 d . . . . .
H17 H 0.346199 0.824435 0.870505 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3897(8) 0.8882(8) 0.6883(6) 0.0247(14) Uani 1 1 d . . . . .
H18 H 0.365758 0.985475 0.669627 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4370(7) 0.8380(7) 0.5981(6) 0.0198(13) Uani 1 1 d . . . . .
C20 C 0.4731(7) 0.6971(7) 0.6185(5) 0.0177(12) Uani 1 1 d . . . . .
C21 C 0.5565(7) 0.3941(7) 0.3785(6) 0.0192(13) Uani 1 1 d . . . . .
C22 C 0.6071(8) 0.2549(7) 0.3955(6) 0.0219(13) Uani 1 1 d . . . . .
C23 C 0.6498(8) 0.2067(8) 0.3044(7) 0.0284(15) Uani 1 1 d . . . . .
H23 H 0.682380 0.110426 0.321193 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6439(8) 0.3017(8) 0.1884(6) 0.0293(16) Uani 1 1 d . . . . .
H24 H 0.673944 0.271574 0.123683 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5938(8) 0.4424(8) 0.1661(6) 0.0265(14) Uani 1 1 d . . . . .
H25 H 0.588729 0.507519 0.085960 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5506(7) 0.4889(7) 0.2606(5) 0.0198(13) Uani 1 1 d . . . . .
C27 C 0.4923(7) 0.6410(7) 0.2341(5) 0.0236(13) Uani 1 1 d . . . . .
H27A H 0.566495 0.678965 0.262197 0.028 Uiso 1 1 calc R U . . .
H27B H 0.500430 0.694072 0.146085 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2059(7) 0.7947(5) 0.2536(4) 0.0214(11) Uani 1 1 d . . . . .
H28 H 0.084358 0.776057 0.269472 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2533(8) 0.8807(6) 0.1190(5) 0.0276(13) Uani 1 1 d . . . . .
H29A H 0.373445 0.901384 0.099129 0.033 Uiso 1 1 calc R U . . .
H29B H 0.245191 0.825966 0.073682 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1363(8) 1.0161(6) 0.0807(5) 0.0338(13) Uani 1 1 d . . . . .
H30A H 0.017487 0.995691 0.093893 0.041 Uiso 1 1 calc R U . . .
H30B H 0.173190 1.071375 -0.006396 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1409(9) 1.1001(7) 0.1525(6) 0.0313(15) Uani 1 1 d . . . . .
H31A H 0.061154 1.186674 0.128383 0.038 Uiso 1 1 calc R U . . .
H31B H 0.257945 1.126333 0.134829 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0896(8) 1.0144(7) 0.2872(6) 0.0273(15) Uani 1 1 d . . . . .
H32A H 0.094439 1.069365 0.333088 0.033 Uiso 1 1 calc R U . . .
H32B H -0.029712 0.992612 0.305302 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2086(7) 0.8797(6) 0.3262(5) 0.0205(12) Uani 1 1 d . . . . .
H33 H 0.327790 0.904857 0.307083 0.025 Uiso 1 1 calc R U . . .
C34 C -0.0120(7) 0.7594(7) 0.5096(6) 0.0218(14) Uani 1 1 d . . . . .
H34A H -0.042888 0.706142 0.470562 0.026 Uiso 1 1 calc R U . . .
H34B H -0.089368 0.847615 0.493081 0.026 Uiso 1 1 calc R U . . .
C35 C -0.0349(7) 0.6763(7) 0.6432(6) 0.0180(12) Uani 1 1 d . . . . .
C36 C -0.1513(8) 0.7270(7) 0.7231(6) 0.0250(14) Uani 1 1 d . . . . .
H36 H -0.213407 0.816470 0.692072 0.030 Uiso 1 1 calc R U . . .
C37 C -0.1789(8) 0.6503(7) 0.8469(6) 0.0275(15) Uani 1 1 d . . . . .
H37 H -0.257096 0.687922 0.899680 0.033 Uiso 1 1 calc R U . . .
C38 C -0.0919(8) 0.5191(7) 0.8926(6) 0.0265(14) Uani 1 1 d . . . . .
H38 H -0.109728 0.464471 0.976917 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0215(7) 0.4693(6) 0.8129(5) 0.0206(12) Uani 1 1 d . . . . .
C40 C 0.0572(8) 0.5431(7) 0.6883(6) 0.0200(13) Uani 1 1 d . . . . .
O5 O 0.7012(6) 0.8816(5) 0.2916(5) 0.0349(11) Uani 1 1 d G . . . .
H5A H 0.760319 0.802938 0.293638 0.052 Uiso 1 1 d G U . . .
H5B H 0.616793 0.865869 0.353223 0.052 Uiso 1 1 d G U . . .
O6 O 0.3255(6) 0.2037(6) 0.6940(5) 0.0378(12) Uani 1 1 d G . . . .
H6A H 0.250268 0.274315 0.695313 0.057 Uiso 1 1 d G U . . .
H6B H 0.386380 0.223381 0.621585 0.057 Uiso 1 1 d G U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn2 104.57(12) . . ?
O1 Zn1 O2 94.24(17) . . ?
O1 Zn1 O3 106.34(17) . . ?
O1 Zn1 N1 92.95(19) . . ?
O1 Zn1 N2 142.19(17) . . ?
O2 Zn1 Zn2 40.26(11) . . ?
O2 Zn1 N1 172.2(2) . . ?
O2 Zn1 N2 89.92(17) . . ?
O3 Zn1 Zn2 41.37(13) . . ?
O3 Zn1 O2 81.61(16) . . ?
O3 Zn1 N1 99.20(19) . . ?
O3 Zn1 N2 111.45(18) . . ?
N1 Zn1 Zn2 139.78(13) . . ?
N2 Zn1 Zn2 102.70(12) . . ?
N2 Zn1 N1 82.6(2) . . ?
O2 Zn2 Zn1 41.32(13) . . ?
O2 Zn2 O3 81.26(16) . . ?
O2 Zn2 N3 122.33(18) . . ?
O2 Zn2 N4 93.59(19) . . ?
O3 Zn2 Zn1 39.97(11) . . ?
O3 Zn2 N3 90.84(18) . . ?
O3 Zn2 N4 168.8(2) . . ?
O4 Zn2 Zn1 107.99(12) . . ?
O4 Zn2 O2 112.95(17) . . ?
O4 Zn2 O3 96.30(18) . . ?
O4 Zn2 N3 124.71(17) . . ?
O4 Zn2 N4 94.84(19) . . ?
N3 Zn2 Zn1 111.92(13) . . ?
N3 Zn2 N4 83.5(2) . . ?
N4 Zn2 Zn1 134.35(14) . . ?
C1 O1 Zn1 121.5(4) . . ?
Zn2 O2 Zn1 98.42(19) . . ?
C20 O2 Zn1 123.0(4) . . ?
C20 O2 Zn2 118.0(4) . . ?
Zn1 O3 Zn2 98.66(19) . . ?
C21 O3 Zn1 119.7(4) . . ?
C21 O3 Zn2 122.1(4) . . ?
C40 O4 Zn2 120.7(4) . . ?
Zn1 N1 H1 108.2 . . ?
C7 N1 Zn1 112.1(4) . . ?
C7 N1 H1 108.2 . . ?
C7 N1 C8 111.6(5) . . ?
C8 N1 Zn1 108.5(4) . . ?
C8 N1 H1 108.2 . . ?
Zn1 N2 H2 109.4 . . ?
C13 N2 Zn1 105.4(3) . . ?
C13 N2 H2 109.4 . . ?
C14 N2 Zn1 111.0(3) . . ?
C14 N2 H2 109.4 . . ?
C14 N2 C13 112.1(4) . . ?
Zn2 N3 H3 108.0 . . ?
C27 N3 Zn2 104.8(3) . . ?
C27 N3 H3 108.0 . . ?
C27 N3 C28 118.1(4) . . ?
C28 N3 Zn2 109.4(3) . . ?
C28 N3 H3 108.0 . . ?
Zn2 N4 H4 109.1 . . ?
C33 N4 Zn2 105.1(3) . . ?
C33 N4 H4 109.1 . . ?
C34 N4 Zn2 107.8(4) . . ?
C34 N4 H4 109.1 . . ?
C34 N4 C33 116.4(5) . . ?
O1 C1 C2 120.3(6) . . ?
O1 C1 C6 123.2(6) . . ?
C2 C1 C6 116.4(6) . . ?
F1 C2 C1 117.9(5) . . ?
F1 C2 C3 117.4(5) . . ?
C1 C2 C3 124.7(6) . . ?
C2 C3 H3A 121.0 . . ?
C2 C3 C4 117.9(6) . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 120.7(6) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 120.1(6) . . ?
N1 C7 C6 112.2(5) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8 108.0 . . ?
N1 C8 C9 111.5(5) . . ?
N1 C8 C13 110.4(4) . . ?
C9 C8 H8 108.0 . . ?
C13 C8 H8 108.0 . . ?
C13 C8 C9 110.8(5) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.4(5) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(5) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.8(5) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.4(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N2 C13 C8 107.9(4) . . ?
N2 C13 C12 114.0(4) . . ?
N2 C13 H13 108.2 . . ?
C8 C13 C12 110.1(4) . . ?
C8 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
N2 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 N2 111.6(5) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C16 C15 C14 120.7(6) . . ?
C20 C15 C14 120.4(5) . . ?
C20 C15 C16 118.8(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.3(6) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(6) . . ?
C19 C18 H18 120.9 . . ?
F2 C19 C18 118.0(6) . . ?
F2 C19 C20 117.8(5) . . ?
C18 C19 C20 124.2(6) . . ?
O2 C20 C15 121.5(6) . . ?
O2 C20 C19 121.6(6) . . ?
C19 C20 C15 117.0(5) . . ?
O3 C21 C22 120.8(6) . . ?
O3 C21 C26 122.5(6) . . ?
C26 C21 C22 116.6(5) . . ?
F3 C22 C21 117.4(5) . . ?
F3 C22 C23 118.2(6) . . ?
C23 C22 C21 124.4(6) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.3(7) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.1(6) . . ?
C21 C26 C27 120.4(5) . . ?
C25 C26 C27 119.5(6) . . ?
N3 C27 C26 108.8(5) . . ?
N3 C27 H27A 109.9 . . ?
N3 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N3 C28 H28 106.6 . . ?
N3 C28 C29 114.7(4) . . ?
N3 C28 C33 111.3(4) . . ?
C29 C28 H28 106.6 . . ?
C29 C28 C33 110.5(4) . . ?
C33 C28 H28 106.6 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.4(5) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.5(5) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.1(6) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.7(5) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N4 C33 C28 109.4(5) . . ?
N4 C33 C32 114.0(5) . . ?
N4 C33 H33 107.7 . . ?
C28 C33 H33 107.7 . . ?
C32 C33 C28 110.1(4) . . ?
C32 C33 H33 107.7 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 C35 110.5(5) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 C40 119.6(6) . . ?
C40 C35 C34 119.7(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(6) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.2(6) . . ?
C39 C38 H38 120.9 . . ?
F4 C39 C38 118.0(5) . . ?
F4 C39 C40 117.3(5) . . ?
C38 C39 C40 124.6(6) . . ?
O4 C40 C35 123.8(6) . . ?
O4 C40 C39 119.9(6) . . ?
C39 C40 C35 116.2(6) . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 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 Zn2 3.1389(7) . ?
Zn1 O1 1.959(4) . ?
Zn1 O2 2.095(5) . ?
Zn1 O3 2.040(4) . ?
Zn1 N1 2.149(5) . ?
Zn1 N2 2.109(5) . ?
Zn2 O2 2.051(4) . ?
Zn2 O3 2.099(5) . ?
Zn2 O4 1.950(4) . ?
Zn2 N3 2.115(5) . ?
Zn2 N4 2.133(5) . ?
F1 C2 1.360(7) . ?
F2 C19 1.364(8) . ?
F3 C22 1.372(8) . ?
F4 C39 1.372(7) . ?
O1 C1 1.342(7) . ?
O2 C20 1.359(7) . ?
O3 C21 1.354(7) . ?
O4 C40 1.330(7) . ?
N1 H1 1.0000 . ?
N1 C7 1.493(8) . ?
N1 C8 1.493(8) . ?
N2 H2 1.0000 . ?
N2 C13 1.497(7) . ?
N2 C14 1.495(7) . ?
N3 H3 1.0000 . ?
N3 C27 1.501(7) . ?
N3 C28 1.502(7) . ?
N4 H4 1.0000 . ?
N4 C33 1.499(8) . ?
N4 C34 1.489(8) . ?
C1 C2 1.380(9) . ?
C1 C6 1.415(9) . ?
C2 C3 1.383(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.386(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.364(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(9) . ?
C6 C7 1.498(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.527(8) . ?
C8 C13 1.527(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.537(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.536(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.485(9) . ?
C15 C16 1.409(9) . ?
C15 C20 1.398(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(9) . ?
C19 C20 1.393(9) . ?
C21 C22 1.394(9) . ?
C21 C26 1.393(9) . ?
C22 C23 1.377(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(9) . ?
C26 C27 1.508(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.522(8) . ?
C28 C33 1.535(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(8) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.500(9) . ?
C35 C36 1.394(9) . ?
C35 C40 1.412(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(9) . ?
C39 C40 1.394(9) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8700 . ?
O6 H6A 0.8697 . ?
O6 H6B 0.8700 . ?
