#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:42:11 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/08/7700882.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_7700882
loop_
_publ_author_name
'Nasani, Rajendar'
'Sidharth, Thulaseedharan Nair Sailaja'
'Roy, Subhadip'
'Mondal, Arpan'
'Rawson, Jeremy M.'
'Konar, Sanjit'
_publ_section_title
;
 Probing through-space and through-bond magnetic exchange couplings in a
 new benzotriazinyl radical and its metal complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14189
_journal_page_last               14200
_journal_paper_doi               10.1039/c9dt01918a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C29 H14 F15 N4 O4 Zn'
_chemical_formula_sum            'C29 H14 F15 N4 O4 Zn'
_chemical_formula_weight         832.81
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-26
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.01.22 svn.r3481 for OlexSys, GUI svn.r5457)
;
_audit_update_record
;
2018-12-02 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.370(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7227(8)
_cell_length_b                   23.2862(14)
_cell_length_c                   20.7274(11)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.979
_cell_measurement_theta_min      2.221
_cell_volume                     6386.5(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      140.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.770
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0629 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.9078. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0707
_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)+(0.0870P)²+15.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             11233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01918a2.cif
_cod_data_source_block           Zinc_complex
_cod_depositor_comments
'Adding full bibliography for 7700880--7700883.cif.'
_cod_database_code               7700882
_shelx_shelxl_version_number     2014/7
_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. Twinned data refinement
 Scales: 0.880(3)
 0.120(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C1B-C9 \\sim C1B-C1AA
 with sigma of 0.02
 F1B-C9 \\sim F1C-C1AA
 with sigma of 0.02
 F3B-C9 \\sim F3C-C1AA
 with sigma of 0.02
 F2B-C9 \\sim F2C-C1AA
 with sigma of 0.02
 C1B-F1B \\sim C1B-F1C
 with sigma of 0.04
 C1B-F3B \\sim C1B-F3C
 with sigma of 0.04
 C1B-F2B \\sim C1B-F2C
 with sigma of 0.04
 F1B-F3B \\sim F1C-F3C
 with sigma of 0.04
 F1B-F2B \\sim F1C-F2C
 with sigma of 0.04
 F3B-F2B \\sim F3C-F2C
 with sigma of 0.04
 F4B-C5B \\sim F6B'-C5B'
 with sigma of 0.02
 F5B-C5B \\sim F4B'-C5B'
 with sigma of 0.02
 F6B-C5B \\sim F5B'-C5B'
 with sigma of 0.02
 C3B-C5B \\sim C3B-C5B'
 with sigma of 0.02
 F4B-F5B \\sim F6B'-F4B'
 with sigma of 0.04
 F4B-F6B \\sim F6B'-F5B'
 with sigma of 0.04
 F4B-C3B \\sim F6B'-C3B
 with sigma of 0.04
 F5B-F6B \\sim F4B'-F5B'
 with sigma of 0.04
 F5B-C3B \\sim F4B'-C3B
 with sigma of 0.04
 F6B-C3B \\sim F5B'-C3B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(F1C) \\sim Ueq, Uanis(F3C) \\sim Ueq, Uanis(F2C) \\sim Ueq, Uanis(C1AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1B) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(C9)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 F1, F2, F3, C32B, C29B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1B, F3B, F2B, C9, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1B, F1C, F2C, F3C, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F6B', F4B', F5B', C5B', C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32B, F20B, F21B, F22B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4B, F5B, F6B, C5B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1C, F3C, F2C, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1B, F3B, F2B, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: F4B(0.5) F5B(0.5) F6B(0.5) C5B(0.5) F20B(0.5) F21B(0.5) F22B(0.5)
 F1(0.5) F2(0.5) F3(0.5) F1B(0.5) F3B(0.5) F2B(0.5) C9(0.5) F1C(0.5) F3C(0.5)
 F2C(0.5) C1AA(0.5) F6B'(0.5) F4B'(0.5) F5B'(0.5) C5B'(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C8A(H8A), C8B(H8B), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C27A(H27A), C28A(H28A), C30A(H30A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C20B(H20B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C30B(H30B), C34B(H34B), C35B(H35B),
 C36B(H36B), C37B(H37B), C38B(H38B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1A Zn 0.13767(5) 0.62555(3) 0.45419(3) 0.03118(19) Uani 1 1 d . . . . .
Zn1B Zn 0.37926(5) 0.62786(3) 0.05772(3) 0.0390(2) Uani 1 1 d . . . . .
F4A F 0.3046(5) 0.7916(2) 0.5418(3) 0.1060(19) Uani 1 1 d . . . . .
F5A F 0.2292(4) 0.7783(3) 0.6131(3) 0.114(2) Uani 1 1 d . . . . .
F6A F 0.3859(4) 0.7601(2) 0.6341(3) 0.1013(19) Uani 1 1 d . . . . .
O1A O 0.2435(3) 0.57578(18) 0.52287(19) 0.0414(10) Uani 1 1 d . . . . .
O2A O 0.1842(3) 0.69251(18) 0.52438(18) 0.0374(10) Uani 1 1 d . . . . .
C1A C 0.3243(4) 0.5961(3) 0.5579(3) 0.0407(14) Uani 1 1 d . . . . .
C2A C 0.3445(4) 0.6526(3) 0.5796(3) 0.0407(15) Uani 1 1 d . . . . .
H2A H 0.4083 0.6618 0.6065 0.049 Uiso 1 1 calc R . . . .
C3A C 0.2718(4) 0.6960(3) 0.5620(3) 0.0341(13) Uani 1 1 d . . . . .
C5A C 0.3010(5) 0.7559(3) 0.5893(3) 0.0463(16) Uani 1 1 d . . . . .
F4B F 0.4970(7) 0.7751(3) 0.2489(4) 0.0562(17) Uani 0.5 1 d D U P A 1
F5B F 0.5320(8) 0.7985(4) 0.1591(4) 0.064(2) Uani 0.5 1 d D U P A 1
F6B F 0.6386(7) 0.7526(4) 0.2389(4) 0.0671(19) Uani 0.5 1 d D U P A 1
O1B O 0.4465(3) 0.57812(19) 0.1413(2) 0.0505(11) Uani 1 1 d . . . . .
O2B O 0.4690(3) 0.69551(18) 0.10986(18) 0.0401(10) Uani 1 1 d . . . . .
C1B C 0.4780(6) 0.5978(3) 0.1992(3) 0.0623(15) Uani 1 1 d D U . . .
C2B C 0.5017(5) 0.6542(3) 0.2183(3) 0.0469(16) Uani 1 1 d . . . . .
H2B H 0.5213 0.6632 0.2636 0.056 Uiso 1 1 calc R U . . .
C3B C 0.4971(5) 0.6976(3) 0.1722(3) 0.0475(14) Uani 1 1 d D U . . .
C5B C 0.5385(11) 0.7553(5) 0.2019(7) 0.0542(18) Uani 0.5 1 d D U P A 1
F7A F -0.0254(6) 0.7460(2) 0.2628(3) 0.160(4) Uani 1 1 d . . . . .
F8A F -0.0341(3) 0.7848(2) 0.3529(3) 0.1005(19) Uani 1 1 d . . . . .
F9A F 0.0703(4) 0.81564(18) 0.3030(2) 0.0758(13) Uani 1 1 d . . . . .
F10A F 0.4268(4) 0.6539(2) 0.3723(4) 0.124(2) Uani 1 1 d . . . . .
F11A F 0.4405(3) 0.7145(3) 0.4505(2) 0.0935(17) Uani 1 1 d . . . . .
F12A F 0.3988(4) 0.7412(2) 0.3489(3) 0.0976(17) Uani 1 1 d . . . . .
O3A O 0.0636(3) 0.68441(18) 0.38219(18) 0.0419(10) Uani 1 1 d . . . . .
O4A O 0.2618(3) 0.64399(18) 0.41683(19) 0.0402(10) Uani 1 1 d . . . . .
C6A C 0.0291(7) 0.7679(3) 0.3192(4) 0.062(2) Uani 1 1 d . . . . .
C7A C 0.1041(5) 0.7251(3) 0.3578(3) 0.0409(15) Uani 1 1 d . . . . .
C8A C 0.2051(5) 0.7312(3) 0.3610(3) 0.0453(16) Uani 1 1 d . . . . .
H8A H 0.2262 0.7643 0.3435 0.054 Uiso 1 1 calc R . . . .
C9A C 0.2764(5) 0.6903(3) 0.3891(3) 0.0422(15) Uani 1 1 d . . . . .
C10A C 0.3865(6) 0.6997(3) 0.3895(4) 0.062(2) Uani 1 1 d . . . . .
F7B F 0.1312(5) 0.7352(3) -0.1152(3) 0.125(2) Uani 1 1 d . . . . .
F8B F 0.2801(5) 0.7759(3) -0.0963(3) 0.111(2) Uani 1 1 d . . . . .
F9B F 0.1653(3) 0.8109(2) -0.0570(2) 0.0846(14) Uani 1 1 d . . . . .
F10B F 0.0923(5) 0.6561(3) 0.1454(3) 0.127(2) Uani 1 1 d . . . . .
F11B F 0.2154(6) 0.7019(4) 0.2076(3) 0.173(4) Uani 1 1 d . . . . .
F12B F 0.0977(5) 0.7464(3) 0.1392(4) 0.142(3) Uani 1 1 d . . . . .
O3B O 0.3023(3) 0.6849(2) -0.0169(2) 0.0508(11) Uani 1 1 d . . . . .
O4B O 0.2698(3) 0.6481(2) 0.1059(2) 0.0550(12) Uani 1 1 d . . . . .
C6B C 0.2071(7) 0.7625(4) -0.0690(4) 0.078(3) Uani 1 1 d . . . . .
C7B C 0.2404(5) 0.7230(3) -0.0097(3) 0.0489(17) Uani 1 1 d . . . . .
C8B C 0.1977(5) 0.7303(4) 0.0436(4) 0.060(2) Uani 1 1 d . . . . .
H8B H 0.1575 0.7623 0.0442 0.072 Uiso 1 1 calc R . . . .
C9B C 0.2135(5) 0.6912(4) 0.0960(4) 0.061(2) Uani 1 1 d . . . . .
C10B C 0.1562(7) 0.6989(5) 0.1485(5) 0.089(3) Uani 1 1 d . . . . .
F20A F 0.3438(4) 0.3663(2) 0.3092(3) 0.110(2) Uani 1 1 d . . . . .
F21A F 0.2815(5) 0.4028(3) 0.2164(3) 0.124(2) Uani 1 1 d . . . . .
F22A F 0.2048(3) 0.3385(2) 0.2499(3) 0.0960(18) Uani 1 1 d . . . . .
N1A N 0.0032(3) 0.6131(2) 0.4827(2) 0.0336(11) Uani 1 1 d . . . . .
N2A N 0.0776(3) 0.5497(2) 0.3998(2) 0.0316(11) Uani 1 1 d . . . . .
N3A N -0.0767(3) 0.4966(2) 0.3707(2) 0.0333(11) Uani 1 1 d . . . . .
N4A N -0.0411(3) 0.4653(2) 0.3262(2) 0.0327(11) Uani 1 1 d . . . . .
C20A C -0.0292(4) 0.6467(3) 0.5258(3) 0.0407(14) Uani 1 1 d . . . . .
H20A H 0.0103 0.6775 0.5460 0.049 Uiso 1 1 calc R . . . .
C21A C -0.1220(4) 0.6360(3) 0.5405(3) 0.0389(15) Uani 1 1 d . . . . .
H21A H -0.1435 0.6592 0.5706 0.047 Uiso 1 1 calc R . . . .
C22A C -0.1794(5) 0.5912(3) 0.5101(3) 0.0470(16) Uani 1 1 d . . . . .
H22A H -0.2406 0.5835 0.5197 0.056 Uiso 1 1 calc R . . . .
C23A C -0.1477(4) 0.5570(3) 0.4650(3) 0.0420(15) Uani 1 1 d . . . . .
H23A H -0.1867 0.5263 0.4438 0.050 Uiso 1 1 calc R . . . .
C24A C -0.0564(4) 0.5698(2) 0.4524(3) 0.0331(13) Uani 1 1 d . . . . .
C25A C -0.0154(4) 0.5362(2) 0.4045(3) 0.0318(13) Uani 1 1 d . . . . .
C26A C 0.1201(4) 0.5112(2) 0.3645(3) 0.0314(12) Uani 1 1 d . . . . .
C27A C 0.2226(4) 0.5148(3) 0.3667(3) 0.0365(14) Uani 1 1 d . . . . .
H27A H 0.2611 0.5451 0.3893 0.044 Uiso 1 1 calc R . . . .
C28A C 0.2673(4) 0.4740(3) 0.3357(3) 0.0391(14) Uani 1 1 d . . . . .
H28A H 0.3355 0.4766 0.3371 0.047 Uiso 1 1 calc R . . . .
C29A C 0.2081(4) 0.4285(3) 0.3020(3) 0.0386(14) Uani 1 1 d . . . . .
C30A C 0.1067(4) 0.4241(3) 0.2980(3) 0.0358(13) Uani 1 1 d . . . . .
H30A H 0.0688 0.3934 0.2758 0.043 Uiso 1 1 calc R . . . .
C31A C 0.0616(4) 0.4665(2) 0.3279(3) 0.0296(12) Uani 1 1 d . . . . .
C32A C 0.2587(5) 0.3838(3) 0.2700(4) 0.0491(17) Uani 1 1 d . . . . .
C33A C -0.1153(4) 0.4311(2) 0.2812(3) 0.0333(13) Uani 1 1 d . . . . .
C34A C -0.1127(4) 0.4244(3) 0.2153(3) 0.0380(14) Uani 1 1 d . . . . .
H34A H -0.0611 0.4414 0.2006 0.046 Uiso 1 1 calc R . . . .
C35A C -0.1864(4) 0.3927(3) 0.1712(3) 0.0426(15) Uani 1 1 d . . . . .
H35A H -0.1839 0.3879 0.1272 0.051 Uiso 1 1 calc R . . . .
C36A C -0.2641(5) 0.3681(3) 0.1930(3) 0.0486(17) Uani 1 1 d . . . . .
H36A H -0.3133 0.3462 0.1637 0.058 Uiso 1 1 calc R . . . .
C37A C -0.2680(5) 0.3761(3) 0.2584(3) 0.0497(17) Uani 1 1 d . . . . .
H37A H -0.3209 0.3602 0.2726 0.060 Uiso 1 1 calc R . . . .
C38A C -0.1943(4) 0.4075(3) 0.3028(3) 0.0425(15) Uani 1 1 d . . . . .
H38A H -0.1975 0.4128 0.3467 0.051 Uiso 1 1 calc R . . . .
N1B N 0.4786(3) 0.6105(2) -0.0018(2) 0.0346(11) Uani 1 1 d . . . . .
N2B N 0.3154(3) 0.5514(2) 0.0062(2) 0.0385(12) Uani 1 1 d . . . . .
N3B N 0.3268(3) 0.4963(2) -0.0888(2) 0.0365(11) Uani 1 1 d . . . . .
N4B N 0.2411(3) 0.4683(2) -0.0871(2) 0.0370(12) Uani 1 1 d . . . . .
C20B C 0.5604(4) 0.6412(3) -0.0025(3) 0.0426(15) Uani 1 1 d . . . . .
H20B H 0.5781 0.6720 0.0269 0.051 Uiso 1 1 calc R . . . .
C21B C 0.6199(4) 0.6289(3) -0.0454(3) 0.0390(14) Uani 1 1 d . . . . .
H21B H 0.6781 0.6499 -0.0438 0.047 Uiso 1 1 calc R . . . .
C22B C 0.5901(5) 0.5842(3) -0.0909(3) 0.0437(15) Uani 1 1 d . . . . .
H22B H 0.6275 0.5754 -0.1211 0.052 Uiso 1 1 calc R . . . .
C23B C 0.5048(4) 0.5533(3) -0.0909(3) 0.0413(15) Uani 1 1 d . . . . .
H23B H 0.4839 0.5232 -0.1209 0.050 Uiso 1 1 calc R . . . .
C24B C 0.4507(4) 0.5675(2) -0.0457(3) 0.0345(13) Uani 1 1 d . . . . .
C25B C 0.3582(4) 0.5360(2) -0.0420(3) 0.0323(13) Uani 1 1 d . . . . .
C26B C 0.2408(4) 0.5151(3) 0.0146(3) 0.0380(14) Uani 1 1 d . . . . .
C27B C 0.2052(5) 0.5199(3) 0.0725(3) 0.0474(16) Uani 1 1 d . . . . .
H27B H 0.2282 0.5494 0.1029 0.057 Uiso 1 1 calc R . . . .
C28B C 0.1361(5) 0.4806(3) 0.0833(3) 0.0528(17) Uani 1 1 d . . . . .
H28B H 0.1117 0.4841 0.1209 0.063 Uiso 1 1 calc R . . . .
C29B C 0.1024(5) 0.4357(3) 0.0382(3) 0.0506(14) Uani 1 1 d . U . . .
C30B C 0.1349(4) 0.4302(3) -0.0187(3) 0.0417(15) Uani 1 1 d . . . . .
H30B H 0.1115 0.4003 -0.0485 0.050 Uiso 1 1 calc R . . . .
C31B C 0.2039(4) 0.4706(3) -0.0316(3) 0.0369(14) Uani 1 1 d . . . . .
C32B C 0.0321(6) 0.3923(4) 0.0534(4) 0.0660(12) Uani 1 1 d . U . . .
C33B C 0.1984(4) 0.4350(3) -0.1464(3) 0.0389(14) Uani 1 1 d . . . . .
C34B C 0.0945(5) 0.4312(3) -0.1718(3) 0.0473(16) Uani 1 1 d . . . . .
H34B H 0.0509 0.4479 -0.1496 0.057 Uiso 1 1 calc R . . . .
C35B C 0.0571(6) 0.4012(3) -0.2326(3) 0.057(2) Uani 1 1 d . . . . .
H35B H -0.0123 0.3980 -0.2506 0.069 Uiso 1 1 calc R . . . .
C36B C 0.1213(6) 0.3768(3) -0.2657(3) 0.0555(19) Uani 1 1 d . . . . .
H36B H 0.0955 0.3576 -0.3059 0.067 Uiso 1 1 calc R . . . .
C37B C 0.2234(6) 0.3810(3) -0.2390(3) 0.0527(17) Uani 1 1 d . . . . .
H37B H 0.2669 0.3643 -0.2612 0.063 Uiso 1 1 calc R . . . .
C38B C 0.2628(5) 0.4097(3) -0.1793(3) 0.0429(15) Uani 1 1 d . . . . .
H38B H 0.3324 0.4119 -0.1614 0.051 Uiso 1 1 calc R . . . .
F20B F 0.0493(7) 0.3790(4) 0.1207(5) 0.071(2) Uani 0.5 1 d . U P B 1
F21B F -0.0650(7) 0.4048(5) 0.0340(6) 0.083(2) Uani 0.5 1 d . U P B 1
F22B F 0.0329(7) 0.3405(4) 0.0240(5) 0.0770(19) Uani 0.5 1 d . U P B 1
F1 F 0.0774(7) 0.3563(5) 0.0967(5) 0.0799(19) Uani 0.5 1 d . U P B 2
F2 F -0.0411(6) 0.4203(4) 0.0765(5) 0.0708(18) Uani 0.5 1 d . U P B 2
F3 F -0.0229(7) 0.3671(5) -0.0012(5) 0.0740(18) Uani 0.5 1 d . U P B 2
F1B F 0.5816(7) 0.5201(4) 0.2517(5) 0.072(2) Uani 0.5 1 d D U P C 1
F3B F 0.4843(9) 0.5647(4) 0.3098(4) 0.073(2) Uani 0.5 1 d D U P C 1
F2B F 0.4244(8) 0.5080(4) 0.2355(4) 0.0770(19) Uani 0.5 1 d D U P C 1
C9 C 0.4921(12) 0.5500(6) 0.2509(6) 0.0692(17) Uani 0.5 1 d D U P C 1
F3A F 0.4718(4) 0.5619(2) 0.6357(3) 0.110(2) Uani 1 1 d . . . . .
F2A F 0.3867(4) 0.5026(2) 0.5701(4) 0.164(4) Uani 1 1 d . . . . .
C0AA C 0.4113(6) 0.5533(4) 0.5764(5) 0.075(3) Uani 1 1 d . . . . .
F1A F 0.4731(6) 0.5614(4) 0.5381(5) 0.204(5) Uani 1 1 d . . . . .
F1C F 0.5352(10) 0.5042(4) 0.2416(5) 0.091(2) Uani 0.5 1 d D U P C 2
F3C F 0.5569(9) 0.5751(4) 0.3162(4) 0.077(2) Uani 0.5 1 d D U P C 2
F2C F 0.4132(9) 0.5402(5) 0.2650(5) 0.094(2) Uani 0.5 1 d D U P C 2
C1AA C 0.5034(13) 0.5568(6) 0.2589(7) 0.0797(19) Uani 0.5 1 d D U P C 2
F6B' F 0.5796(11) 0.7565(5) 0.2621(5) 0.094(2) Uani 0.5 1 d D U P A 2
F4B' F 0.4467(9) 0.7908(4) 0.1876(5) 0.096(2) Uani 0.5 1 d D U P A 2
F5B' F 0.5886(9) 0.7810(5) 0.1630(5) 0.081(2) Uani 0.5 1 d D U P A 2
C5B' C 0.5286(14) 0.7571(6) 0.1993(8) 0.0772(19) Uani 0.5 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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_publ_flag
O1A Zn1A O2A 84.93(15) y
O1A Zn1A O4A 83.09(16) y
O1A Zn1A N1A 103.56(16) y
O1A Zn1A N2A 90.13(16) y
O2A Zn1A N2A 167.45(16) y
O3A Zn1A O1A 166.12(16) y
O3A Zn1A O2A 90.50(15) y
O3A Zn1A O4A 83.71(16) y
O3A Zn1A N1A 89.68(17) y
O3A Zn1A N2A 96.85(16) y
O4A Zn1A O2A 88.63(15) y
O4A Zn1A N1A 173.36(16) y
O4A Zn1A N2A 102.25(16) y
N1A Zn1A O2A 92.05(16) y
N1A Zn1A N2A 77.88(17) y
O1B Zn1B O2B 85.38(16) y
O1B Zn1B O3B 171.60(16) y
O1B Zn1B N1B 99.61(17) y
O1B Zn1B N2B 89.12(18) y
O2B Zn1B N2B 169.01(17) y
O3B Zn1B O2B 90.93(16) y
O3B Zn1B N1B 88.12(17) y
O3B Zn1B N2B 95.72(18) y
O4B Zn1B O1B 86.78(19) y
O4B Zn1B O2B 88.99(16) y
O4B Zn1B O3B 85.61(19) y
O4B Zn1B N1B 173.27(18) y
O4B Zn1B N2B 100.20(18) y
N1B Zn1B O2B 93.57(16) y
N1B Zn1B N2B 77.96(18) y
C1A O1A Zn1A 122.4(4) ?
C3A O2A Zn1A 122.9(4) ?
O1A C1A C2A 128.0(5) ?
O1A C1A C0AA 114.5(6) ?
C2A C1A C0AA 117.4(6) ?
C1A C2A H2A 119.0 ?
C1A C2A C3A 122.0(5) ?
C3A C2A H2A 119.0 ?
O2A C3A C2A 128.1(6) ?
O2A C3A C5A 114.0(5) ?
C2A C3A C5A 117.8(5) ?
F4A C5A F5A 102.3(6) ?
F4A C5A C3A 111.4(5) ?
F5A C5A C3A 110.6(6) ?
F6A C5A F4A 106.9(6) ?
F6A C5A F5A 108.8(6) ?
F6A C5A C3A 115.9(5) ?
C1B O1B Zn1B 124.0(5) ?
C3B O2B Zn1B 122.5(4) ?
O1B C1B C2B 128.1(6) ?
O1B C1B C9 110.9(8) ?
O1B C1B C1AA 119.8(8) ?
C2B C1B C9 121.0(8) ?
C2B C1B C1AA 112.0(8) ?
C1B C2B H2B 118.9 ?
C3B C2B C1B 122.1(6) ?
C3B C2B H2B 118.9 ?
O2B C3B C2B 129.3(6) ?
O2B C3B C5B 115.6(8) ?
O2B C3B C5B' 113.5(8) ?
C2B C3B C5B 115.0(7) ?
C2B C3B C5B' 117.2(8) ?
F4B C5B F6B 99.4(10) ?
F4B C5B C3B 114.5(10) ?
F5B C5B F4B 104.9(10) ?
F5B C5B F6B 106.5(11) ?
F5B C5B C3B 116.6(11) ?
F6B C5B C3B 113.1(10) ?
C7A O3A Zn1A 126.5(4) ?
C9A O4A Zn1A 125.9(4) ?
F7A C6A F9A 106.3(6) ?
F7A C6A C7A 111.3(6) ?
F8A C6A F7A 106.8(8) ?
F8A C6A F9A 105.7(7) ?
F8A C6A C7A 111.8(6) ?
F9A C6A C7A 114.4(7) ?
O3A C7A C6A 113.4(6) ?
O3A C7A C8A 126.9(6) ?
C8A C7A C6A 119.6(6) ?
C7A C8A H8A 118.7 ?
C7A C8A C9A 122.7(6) ?
C9A C8A H8A 118.7 ?
O4A C9A C8A 127.0(6) ?
O4A C9A C10A 113.4(6) ?
C8A C9A C10A 119.6(6) ?
F10A C10A F11A 107.8(8) ?
F10A C10A F12A 106.9(6) ?
F10A C10A C9A 112.1(6) ?
F11A C10A C9A 110.2(6) ?
F12A C10A F11A 106.3(6) ?
F12A C10A C9A 113.3(7) ?
C7B O3B Zn1B 125.4(4) ?
C9B O4B Zn1B 126.9(5) ?
F7B C6B C7B 107.3(8) ?
F8B C6B F7B 109.6(8) ?
F8B C6B F9B 107.3(9) ?
F8B C6B C7B 113.4(7) ?
F9B C6B F7B 103.9(6) ?
F9B C6B C7B 114.9(7) ?
O3B C7B C6B 113.6(6) ?
O3B C7B C8B 128.1(7) ?
C8B C7B C6B 118.3(7) ?
C7B C8B H8B 119.0 ?
C9B C8B C7B 122.0(7) ?
C9B C8B H8B 119.0 ?
O4B C9B C8B 128.0(7) ?
O4B C9B C10B 113.2(9) ?
C8B C9B C10B 118.8(8) ?
F10B C10B F12B 104.5(8) ?
F10B C10B C9B 109.9(8) ?
F11B C10B F10B 109.6(10) ?
F11B C10B F12B 107.2(9) ?
F11B C10B C9B 112.0(8) ?
F12B C10B C9B 113.3(9) ?
C20A N1A Zn1A 125.1(4) ?
C24A N1A Zn1A 116.3(4) ?
C24A N1A C20A 118.6(5) ?
C25A N2A Zn1A 113.4(4) ?
C25A N2A C26A 115.5(5) ?
C26A N2A Zn1A 131.1(3) ?
C25A N3A N4A 116.2(4) ?
N3A N4A C31A 120.8(4) ?
N3A N4A C33A 114.7(4) ?
C31A N4A C33A 124.5(5) ?
N1A C20A H20A 119.4 ?
N1A C20A C21A 121.1(6) ?
C21A C20A H20A 119.4 ?
C20A C21A H21A 120.6 ?
C22A C21A C20A 118.9(6) ?
C22A C21A H21A 120.6 ?
C21A C22A H22A 119.7 ?
C21A C22A C23A 120.5(6) ?
C23A C22A H22A 119.7 ?
C22A C23A H23A 121.1 ?
C24A C23A C22A 117.9(6) ?
C24A C23A H23A 121.1 ?
N1A C24A C23A 123.0(5) ?
N1A C24A C25A 114.6(5) ?
C23A C24A C25A 122.4(5) ?
N2A C25A C24A 117.4(5) ?
N3A C25A N2A 127.6(5) ?
N3A C25A C24A 115.0(5) ?
N2A C26A C27A 120.5(5) ?
N2A C26A C31A 120.3(5) ?
C27A C26A C31A 119.1(5) ?
C26A C27A H27A 119.6 ?
C28A C27A C26A 120.8(5) ?
C28A C27A H27A 119.6 ?
C27A C28A H28A 120.6 ?
C27A C28A C29A 118.9(5) ?
C29A C28A H28A 120.6 ?
C28A C29A C32A 118.0(5) ?
C30A C29A C28A 121.8(5) ?
C30A C29A C32A 120.2(6) ?
C29A C30A H30A 120.6 ?
C29A C30A C31A 118.9(5) ?
C31A C30A H30A 120.6 ?
N4A C31A C26A 117.0(5) ?
C30A C31A N4A 122.5(5) ?
C30A C31A C26A 120.4(5) ?
F20A C32A F21A 105.0(6) ?
F20A C32A C29A 112.7(6) ?
F21A C32A C29A 112.6(6) ?
F22A C32A F20A 106.7(6) ?
F22A C32A F21A 104.4(7) ?
F22A C32A C29A 114.6(5) ?
C34A C33A N4A 120.4(5) ?
C34A C33A C38A 120.0(5) ?
C38A C33A N4A 119.5(5) ?
C33A C34A H34A 119.8 ?
C35A C34A C33A 120.3(5) ?
C35A C34A H34A 119.8 ?
C34A C35A H35A 120.1 ?
C34A C35A C36A 119.8(6) ?
C36A C35A H35A 120.1 ?
C35A C36A H36A 120.1 ?
C37A C36A C35A 119.7(6) ?
C37A C36A H36A 120.1 ?
C36A C37A H37A 119.6 ?
C36A C37A C38A 120.8(6) ?
C38A C37A H37A 119.6 ?
C33A C38A H38A 120.4 ?
C37A C38A C33A 119.3(6) ?
C37A C38A H38A 120.4 ?
C20B N1B Zn1B 125.5(4) ?
C20B N1B C24B 118.9(5) ?
C24B N1B Zn1B 115.4(4) ?
C25B N2B Zn1B 113.1(4) ?
C25B N2B C26B 114.9(5) ?
C26B N2B Zn1B 132.0(4) ?
C25B N3B N4B 115.8(5) ?
N3B N4B C31B 121.2(4) ?
N3B N4B C33B 113.5(4) ?
C31B N4B C33B 125.3(5) ?
N1B C20B H20B 118.8 ?
N1B C20B C21B 122.4(6) ?
C21B C20B H20B 118.8 ?
C20B C21B H21B 120.9 ?
C20B C21B C22B 118.2(5) ?
C22B C21B H21B 120.9 ?
C21B C22B H22B 120.4 ?
C23B C22B C21B 119.3(5) ?
C23B C22B H22B 120.4 ?
C22B C23B H23B 120.5 ?
C22B C23B C24B 119.0(6) ?
C24B C23B H23B 120.5 ?
N1B C24B C23B 122.2(5) ?
N1B C24B C25B 115.4(5) ?
C23B C24B C25B 122.4(5) ?
N2B C25B C24B 117.2(5) ?
N3B C25B N2B 127.7(5) ?
N3B C25B C24B 115.1(5) ?
N2B C26B C27B 119.7(5) ?
N2B C26B C31B 120.7(5) ?
C31B C26B C27B 119.5(5) ?
C26B C27B H27B 120.3 ?
C28B C27B C26B 119.5(6) ?
C28B C27B H27B 120.3 ?
C27B C28B H28B 119.7 ?
C27B C28B C29B 120.5(6) ?
C29B C28B H28B 119.7 ?
C28B C29B C32B 119.1(6) ?
C30B C29B C28B 121.3(6) ?
C30B C29B C32B 119.7(7) ?
C29B C30B H30B 120.4 ?
C29B C30B C31B 119.2(6) ?
C31B C30B H30B 120.4 ?
N4B C31B C26B 116.7(5) ?
N4B C31B C30B 123.3(5) ?
C30B C31B C26B 120.0(5) ?
F20B C32B C29B 114.7(7) ?
F21B C32B C29B 116.5(8) ?
F21B C32B F20B 104.2(8) ?
F21B C32B F22B 100.8(8) ?
F22B C32B C29B 115.3(7) ?
F22B C32B F20B 103.4(9) ?
F1 C32B C29B 112.1(7) ?
F1 C32B F2 109.4(9) ?
F1 C32B F3 112.0(10) ?
F2 C32B C29B 108.9(8) ?
F3 C32B C29B 112.2(7) ?
F3 C32B F2 101.7(8) ?
C34B C33B N4B 120.1(6) ?
C38B C33B N4B 118.8(5) ?
C38B C33B C34B 120.9(5) ?
C33B C34B H34B 121.2 ?
C33B C34B C35B 117.6(7) ?
C35B C34B H34B 121.2 ?
C34B C35B H35B 119.3 ?
C36B C35B C34B 121.4(6) ?
C36B C35B H35B 119.3 ?
C35B C36B H36B 120.2 ?
C37B C36B C35B 119.5(6) ?
C37B C36B H36B 120.2 ?
C36B C37B H37B 119.6 ?
C36B C37B C38B 120.8(7) ?
C38B C37B H37B 119.6 ?
C33B C38B C37B 119.8(6) ?
C33B C38B H38B 120.1 ?
C37B C38B H38B 120.1 ?
F1B C9 C1B 108.5(10) ?
F3B C9 C1B 116.2(11) ?
F3B C9 F1B 114.1(12) ?
F3B C9 F2B 101.1(11) ?
F2B C9 C1B 114.7(11) ?
F2B C9 F1B 101.1(11) ?
F3A C0AA C1A 113.4(8) ?
F3A C0AA F1A 101.3(8) ?
F2A C0AA C1A 115.3(7) ?
F2A C0AA F3A 109.6(8) ?
F2A C0AA F1A 106.1(10) ?
F1A C0AA C1A 110.0(7) ?
F1C C1AA C1B 111.3(11) ?
F3C C1AA C1B 119.4(11) ?
F3C C1AA F1C 112.9(13) ?
F3C C1AA F2C 108.8(12) ?
F2C C1AA C1B 103.9(11) ?
F2C C1AA F1C 97.6(12) ?
F6B' C5B' C3B 112.6(12) ?
F6B' C5B' F4B' 113.0(15) ?
F6B' C5B' F5B' 108.1(14) ?
F4B' C5B' C3B 109.0(12) ?
F4B' C5B' F5B' 105.1(13) ?
F5B' C5B' C3B 108.7(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1A O1A 2.093(4) y
Zn1A O2A 2.113(4) y
Zn1A O3A 2.082(4) y
Zn1A O4A 2.094(4) y
Zn1A N1A 2.102(5) y
Zn1A N2A 2.140(5) y
Zn1B O1B 2.085(4) y
Zn1B O2B 2.112(4) y
Zn1B O3B 2.100(4) y
Zn1B O4B 2.068(4) y
Zn1B N1B 2.105(5) y
Zn1B N2B 2.141(5) y
F4A C5A 1.298(8) ?
F5A C5A 1.320(8) ?
F6A C5A 1.286(7) ?
O1A C1A 1.247(7) ?
O2A C3A 1.249(6) ?
C1A C2A 1.395(9) ?
C1A C0AA 1.524(10) ?
C2A H2A 0.9300 ?
C2A C3A 1.399(8) ?
C3A C5A 1.520(8) ?
F4B C5B 1.335(14) ?
F5B C5B 1.330(15) ?
F6B C5B 1.386(15) ?
O1B C1B 1.249(8) ?
O2B C3B 1.248(6) ?
C1B C2B 1.387(10) ?
C1B C9 1.522(13) ?
C1B C1AA 1.527(14) ?
C2B H2B 0.9300 ?
C2B C3B 1.379(9) ?
C3B C5B 1.523(12) ?
C3B C5B' 1.516(14) ?
F7A C6A 1.314(8) ?
F8A C6A 1.309(10) ?
F9A C6A 1.329(8) ?
F10A C10A 1.294(8) ?
F11A C10A 1.330(8) ?
F12A C10A 1.324(9) ?
O3A C7A 1.269(7) ?
O4A C9A 1.262(7) ?
C6A C7A 1.503(10) ?
C7A C8A 1.378(9) ?
C8A H8A 0.9300 ?
C8A C9A 1.380(9) ?
C9A C10A 1.524(9) ?
F7B C6B 1.370(9) ?
F8B C6B 1.313(11) ?
F9B C6B 1.318(9) ?
F10B C10B 1.317(11) ?
F11B C10B 1.279(11) ?
F12B C10B 1.350(12) ?
O3B C7B 1.264(7) ?
O4B C9B 1.249(9) ?
C6B C7B 1.506(11) ?
C7B C8B 1.392(10) ?
C8B H8B 0.9300 ?
C8B C9B 1.389(11) ?
C9B C10B 1.513(10) ?
F20A C32A 1.299(8) ?
F21A C32A 1.309(8) ?
F22A C32A 1.293(8) ?
N1A C20A 1.348(7) ?
N1A C24A 1.344(7) ?
N2A C25A 1.343(7) ?
N2A C26A 1.380(7) ?
N3A N4A 1.364(6) ?
N3A C25A 1.316(7) ?
N4A C31A 1.400(7) ?
N4A C33A 1.428(7) ?
C20A H20A 0.9300 ?
C20A C21A 1.408(8) ?
C21A H21A 0.9300 ?
C21A C22A 1.357(9) ?
C22A H22A 0.9300 ?
C22A C23A 1.385(8) ?
C23A H23A 0.9300 ?
C23A C24A 1.378(8) ?
C24A C25A 1.488(8) ?
C26A C27A 1.397(7) ?
C26A C31A 1.409(8) ?
C27A H27A 0.9300 ?
C27A C28A 1.379(8) ?
C28A H28A 0.9300 ?
C28A C29A 1.405(8) ?
C29A C30A 1.377(8) ?
C29A C32A 1.499(9) ?
C30A H30A 0.9300 ?
C30A C31A 1.393(8) ?
C33A C34A 1.385(8) ?
C33A C38A 1.390(8) ?
C34A H34A 0.9300 ?
C34A C35A 1.383(8) ?
C35A H35A 0.9300 ?
C35A C36A 1.387(9) ?
C36A H36A 0.9300 ?
C36A C37A 1.383(9) ?
C37A H37A 0.9300 ?
C37A C38A 1.384(8) ?
C38A H38A 0.9300 ?
N1B C20B 1.334(7) ?
N1B C24B 1.339(7) ?
N2B C25B 1.336(7) ?
N2B C26B 1.374(7) ?
N3B N4B 1.354(6) ?
N3B C25B 1.325(7) ?
N4B C31B 1.378(7) ?
N4B C33B 1.440(7) ?
C20B H20B 0.9300 ?
C20B C21B 1.389(8) ?
C21B H21B 0.9300 ?
C21B C22B 1.390(8) ?
C22B H22B 0.9300 ?
C22B C23B 1.375(8) ?
C23B H23B 0.9300 ?
C23B C24B 1.382(8) ?
C24B C25B 1.486(8) ?
C26B C27B 1.414(8) ?
C26B C31B 1.411(8) ?
C27B H27B 0.9300 ?
C27B C28B 1.378(9) ?
C28B H28B 0.9300 ?
C28B C29B 1.397(9) ?
C29B C30B 1.374(9) ?
C29B C32B 1.487(9) ?
C30B H30B 0.9300 ?
C30B C31B 1.409(8) ?
C32B F20B 1.386(12) ?
C32B F21B 1.318(12) ?
C32B F22B 1.354(12) ?
C32B F1 1.265(12) ?
C32B F2 1.385(12) ?
C32B F3 1.319(12) ?
C33B C34B 1.386(8) ?
C33B C38B 1.382(8) ?
C34B H34B 0.9300 ?
C34B C35B 1.413(9) ?
C35B H35B 0.9300 ?
C35B C36B 1.374(10) ?
C36B H36B 0.9300 ?
C36B C37B 1.366(10) ?
C37B H37B 0.9300 ?
C37B C38B 1.384(8) ?
C38B H38B 0.9300 ?
F1B C9 1.407(14) ?
F3B C9 1.299(14) ?
F2B C9 1.328(14) ?
F3A C0AA 1.304(9) ?
F2A C0AA 1.227(9) ?
C0AA F1A 1.319(11) ?
F1C C1AA 1.379(15) ?
F3C C1AA 1.293(14) ?
F2C C1AA 1.335(16) ?
F6B' C5B' 1.304(15) ?
F4B' C5B' 1.339(17) ?
F5B' C5B' 1.373(18) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.880(3)
2 0.120(3)
