#------------------------------------------------------------------------------
#$Date: 2019-01-15 01:05:44 +0200 (Tue, 15 Jan 2019) $
#$Revision: 213051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/28/7122826.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_7122826
loop_
_publ_author_name
'Chambenahalli, Raju'
'Andrews, Alex P.'
'Ritter, Florian'
'Okuda, Jun'
'Venugopal, Ajay'
_publ_section_title
;
 Terminal Hydridozinc Cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09839E
_journal_year                    2019
_chemical_formula_moiety         'C32 H12 B F24, C19 H43 N6 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C54 H62 B F24 N6 Zn'
_chemical_formula_weight         1327.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-12 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                99.762(9)
_cell_angle_beta                 108.306(9)
_cell_angle_gamma                102.538(9)
_cell_formula_units_Z            2
_cell_length_a                   13.312(4)
_cell_length_b                   14.379(4)
_cell_length_c                   17.415(5)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      2.37
_cell_volume                     2985.9(15)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2013/5 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0527
_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       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42361
_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         1.683
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      1.476
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+7.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8105
_reflns_number_total             10510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09839e2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        2985.8(14)
_cod_database_code               7122826
_shelx_shelxl_version_number     2017/1
_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_min   0.884
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
C1 C 1.0725(5) 0.5837(5) 0.2275(5) 0.083(2) Uani 1 1 d . . . . .
H1A H 1.008317 0.578257 0.177229 0.100 Uiso 1 1 calc R U . A 1
H1B H 1.115699 0.541781 0.210404 0.100 Uiso 1 1 calc R U . A 1
C3 C 0.9768(4) 0.5960(4) 0.3976(3) 0.0499(12) Uani 1 1 d . . . . .
H3A H 0.990396 0.657448 0.438621 0.075 Uiso 1 1 calc R U . . .
H3B H 0.907776 0.549127 0.392012 0.075 Uiso 1 1 calc R U . . .
H3C H 1.038145 0.567689 0.416382 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8562(6) 0.5937(6) 0.2665(5) 0.099(2) Uani 1 1 d . U . . .
H4A H 0.818643 0.628660 0.296481 0.149 Uiso 1 1 calc R U . B 2
H4B H 0.850326 0.614296 0.214761 0.149 Uiso 1 1 calc R U . B 2
H4C H 0.821557 0.522518 0.252736 0.149 Uiso 1 1 calc R U . B 2
C5 C 1.1416(7) 0.7345(6) 0.1914(4) 0.090(2) Uani 1 1 d . . . . .
H5A H 1.210414 0.736162 0.180303 0.108 Uiso 1 1 calc R U . . .
H5B H 1.078419 0.695806 0.139591 0.108 Uiso 1 1 calc R U . . .
C6 C 1.1345(7) 0.8332(8) 0.2118(6) 0.116(4) Uani 1 1 d . . . . .
H6A H 1.122077 0.857819 0.160789 0.139 Uiso 1 1 calc R U . . .
H6B H 1.206767 0.875245 0.253698 0.139 Uiso 1 1 calc R U . . .
C7 C 0.9385(5) 0.8181(5) 0.1800(4) 0.0641(16) Uani 1 1 d . . . . .
H7A H 0.885262 0.828524 0.206256 0.096 Uiso 1 1 calc R U . . .
H7B H 0.938289 0.858814 0.140135 0.096 Uiso 1 1 calc R U . . .
H7C H 0.917863 0.748502 0.150394 0.096 Uiso 1 1 calc R U . . .
C8 C 1.0746(6) 0.9526(4) 0.2870(4) 0.079(2) Uani 1 1 d . . . . .
H8A H 1.017132 0.961572 0.309129 0.118 Uiso 1 1 calc R U . . .
H8B H 1.146421 0.973599 0.333149 0.118 Uiso 1 1 calc R U . . .
H8C H 1.076941 0.992278 0.246775 0.118 Uiso 1 1 calc R U . . .
C9 C 1.2535(4) 0.6965(3) 0.3164(3) 0.0388(10) Uani 1 1 d . . . . .
H9A H 1.248857 0.681342 0.368752 0.047 Uiso 1 1 calc R U . . .
H9B H 1.296524 0.766545 0.330766 0.047 Uiso 1 1 calc R U . . .
C10 C 1.3183(4) 0.6334(4) 0.2846(3) 0.0441(11) Uani 1 1 d . . . . .
H10A H 1.281555 0.562779 0.276185 0.053 Uiso 1 1 calc R U . . .
H10B H 1.319872 0.643791 0.230210 0.053 Uiso 1 1 calc R U . . .
C11 C 1.4991(5) 0.7517(4) 0.3408(4) 0.0606(15) Uani 1 1 d . . . . .
H11A H 1.573857 0.767494 0.382388 0.091 Uiso 1 1 calc R U . . .
H11B H 1.502339 0.743883 0.284723 0.091 Uiso 1 1 calc R U . . .
H11C H 1.466888 0.805260 0.352228 0.091 Uiso 1 1 calc R U . . .
C12 C 1.4819(5) 0.5814(4) 0.3330(3) 0.0548(14) Uani 1 1 d . . . . .
H12A H 1.435811 0.520082 0.336193 0.082 Uiso 1 1 calc R U . . .
H12B H 1.488569 0.572301 0.277982 0.082 Uiso 1 1 calc R U . . .
H12C H 1.555487 0.599004 0.376679 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8848(8) 0.8577(9) 0.4261(6) 0.138(5) Uani 1 1 d . . . . .
C14 C 0.8455(8) 0.8191(10) 0.4780(7) 0.170(6) Uani 1 1 d . . . . .
H14A H 0.784530 0.844655 0.482594 0.256 Uiso 1 1 calc R U . . .
H14B H 0.818441 0.747170 0.456623 0.256 Uiso 1 1 calc R U . . .
H14C H 0.904213 0.836620 0.533219 0.256 Uiso 1 1 calc R U . . .
C15 C 0.8125(5) 0.8881(4) 0.3556(4) 0.0574(14) Uani 1 1 d . . . . .
H15A H 0.855995 0.915071 0.324147 0.086 Uiso 1 1 calc R U . . .
H15B H 0.751324 0.830661 0.318375 0.086 Uiso 1 1 calc R U . . .
H15C H 0.782816 0.938475 0.378243 0.086 Uiso 1 1 calc R U . . .
C16 C 1.0733(5) 0.8613(4) 0.4665(3) 0.0528(14) Uani 1 1 d . . . . .
H16 H 1.084352 0.898945 0.520400 0.063 Uiso 1 1 calc R U . . .
C17 C 1.2660(5) 0.8758(5) 0.5156(4) 0.084(2) Uani 1 1 d D . . . .
C18 C 1.3043(6) 0.8131(8) 0.5586(7) 0.155(5) Uani 1 1 d D . . . .
H18A H 1.378385 0.847415 0.600297 0.233 Uiso 1 1 calc R U . . .
H18B H 1.254572 0.789594 0.586977 0.233 Uiso 1 1 calc R U . . .
H18C H 1.307696 0.756909 0.519933 0.233 Uiso 1 1 calc R U . . .
C19 C 1.3398(4) 0.9557(4) 0.4990(4) 0.0664(16) Uani 1 1 d . . . . .
H19A H 1.295967 0.992521 0.466975 0.100 Uiso 1 1 calc R U . . .
H19B H 1.393103 1.000289 0.552152 0.100 Uiso 1 1 calc R U . . .
H19C H 1.379488 0.927569 0.466706 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5027(3) 0.6291(3) 0.8580(2) 0.0218(8) Uani 1 1 d . . . . .
C21 C 0.4412(3) 0.5397(3) 0.8624(2) 0.0219(8) Uani 1 1 d . . . . .
H21 H 0.363574 0.527195 0.847183 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4895(3) 0.4682(3) 0.8881(2) 0.0231(8) Uani 1 1 d . . . . .
C23 C 0.6023(3) 0.4832(3) 0.9110(2) 0.0291(9) Uani 1 1 d . . . . .
H23 H 0.635407 0.434380 0.928501 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6657(3) 0.5717(3) 0.9078(3) 0.0316(9) Uani 1 1 d . . . . .
C25 C 0.6168(3) 0.6420(3) 0.8815(2) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.662262 0.701552 0.879161 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4181(3) 0.3714(3) 0.8855(2) 0.0291(9) Uani 1 1 d . . . . .
C27 C 0.7883(4) 0.5909(4) 0.9312(4) 0.0524(14) Uani 1 1 d . . . . .
C28 C 0.3222(3) 0.7013(3) 0.8162(2) 0.0236(8) Uani 1 1 d . . . . .
C29 C 0.2949(3) 0.6915(3) 0.8865(2) 0.0250(8) Uani 1 1 d . . . . .
H29 H 0.347388 0.680835 0.933112 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1936(3) 0.6970(3) 0.8901(2) 0.0268(8) Uani 1 1 d . . . . .
C31 C 0.1152(3) 0.7150(3) 0.8246(3) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.046477 0.719914 0.827666 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1401(3) 0.7255(3) 0.7551(3) 0.0314(9) Uani 1 1 d . . . . .
C33 C 0.2419(3) 0.7189(3) 0.7513(3) 0.0290(9) Uani 1 1 d . . . . .
H33 H 0.256825 0.726777 0.702553 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1642(3) 0.6837(3) 0.9641(3) 0.0348(10) Uani 1 1 d . . . . .
C35 C 0.0579(4) 0.7454(4) 0.6831(3) 0.0506(13) Uani 1 1 d . . . . .
C36 C 0.5188(3) 0.8233(3) 0.8707(3) 0.0282(9) Uani 1 1 d . . . . .
C37 C 0.5065(3) 0.9003(3) 0.8332(3) 0.0355(10) Uani 1 1 d . . . . .
H37 H 0.460008 0.885346 0.776034 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5604(4) 0.9987(3) 0.8767(3) 0.0416(11) Uani 1 1 d . . . . .
C39 C 0.6268(4) 1.0234(3) 0.9600(3) 0.0458(12) Uani 1 1 d . . . . .
H39 H 0.662803 1.090466 0.989783 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6402(3) 0.9487(3) 0.9995(3) 0.0383(10) Uani 1 1 d . . . . .
C41 C 0.5863(3) 0.8507(3) 0.9550(3) 0.0304(9) Uani 1 1 d . . . . .
H41 H 0.596065 0.800492 0.983374 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5484(5) 1.0764(4) 0.8314(5) 0.0633(17) Uani 1 1 d . . . . .
C43 C 0.7146(4) 0.9751(3) 1.0885(3) 0.0493(12) Uani 1 1 d . . . . .
C44 C 0.4521(3) 0.6873(3) 0.7233(2) 0.0264(8) Uani 1 1 d . . . . .
C45 C 0.3731(3) 0.6108(3) 0.6571(2) 0.0274(8) Uani 1 1 d . . . . .
H45 H 0.313105 0.571697 0.666694 0.033 Uiso 1 1 calc R U . . .
C46 C 0.3784(4) 0.5895(3) 0.5779(3) 0.0341(9) Uani 1 1 d . . . . .
C47 C 0.4647(4) 0.6441(4) 0.5616(3) 0.0438(11) Uani 1 1 d . . . . .
H47 H 0.468249 0.631091 0.507351 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5458(4) 0.7181(4) 0.6266(3) 0.0456(12) Uani 1 1 d . . . . .
C49 C 0.5400(4) 0.7391(3) 0.7050(3) 0.0366(10) Uani 1 1 d . . . . .
H49 H 0.597567 0.790539 0.748169 0.044 Uiso 1 1 calc R U . . .
C50 C 0.2884(4) 0.5097(4) 0.5097(3) 0.0452(12) Uani 1 1 d . . . . .
C51 C 0.6406(5) 0.7798(6) 0.6115(4) 0.073(2) Uani 1 1 d . . . . .
C52 C 1.0335(8) 1.0004(7) 1.0383(5) 0.110(3) Uani 1 1 d D U . . .
H52A H 1.088770 0.964408 1.037302 0.132 Uiso 1 1 calc R U . . .
H52B H 0.993503 0.979280 1.074572 0.132 Uiso 1 1 calc R U . . .
C53 C 1.0763(13) 1.1038(9) 1.0554(8) 0.188(5) Uani 1 1 d D U . . .
H53A H 1.113986 1.123264 1.017354 0.225 Uiso 1 1 calc R U . . .
H53B H 1.018893 1.138022 1.053851 0.225 Uiso 1 1 calc R U . . .
C54 C 1.1487(13) 1.1184(11) 1.1347(8) 0.276(11) Uani 1 1 d D U . . .
H54A H 1.188055 1.188796 1.158260 0.414 Uiso 1 1 calc R U . . .
H54B H 1.108067 1.095794 1.169472 0.414 Uiso 1 1 calc R U . . .
H54C H 1.201946 1.081224 1.133441 0.414 Uiso 1 1 calc R U . . .
N1 N 1.1409(3) 0.6851(3) 0.2594(2) 0.0490(10) Uani 1 1 d . . . . .
N2 N 0.9681(4) 0.6161(3) 0.3171(2) 0.0529(11) Uani 1 1 d . . . . .
N3 N 1.4310(3) 0.6605(3) 0.3454(2) 0.0419(9) Uani 1 1 d . . . . .
N4 N 1.0490(3) 0.8459(3) 0.2443(2) 0.0432(9) Uani 1 1 d . . . . .
N5 N 1.1559(3) 0.8372(3) 0.4504(2) 0.0392(9) Uani 1 1 d . . . . .
N6 N 0.9767(4) 0.8325(3) 0.4073(3) 0.0488(10) Uani 1 1 d . . . . .
B1 B 0.4480(3) 0.7091(3) 0.8176(3) 0.0241(9) Uani 1 1 d . . . . .
F4 F 0.0795(3) 0.6053(3) 0.9461(2) 0.0755(11) Uani 1 1 d . . . . .
F5 F 0.1348(3) 0.7600(3) 0.9970(2) 0.0747(11) Uani 1 1 d . . . . .
F6 F 0.2468(2) 0.6761(2) 1.02753(16) 0.0483(7) Uani 1 1 d . . . . .
F7 F 0.3298(2) 0.37876(18) 0.90494(17) 0.0442(6) Uani 1 1 d . . . . .
F8 F 0.3768(2) 0.30896(19) 0.80971(16) 0.0534(8) Uani 1 1 d . . . . .
F9 F 0.4720(2) 0.32576(19) 0.93822(18) 0.0526(7) Uani 1 1 d . . . . .
F13 F 0.4541(3) 1.0534(2) 0.7669(3) 0.0830(11) Uani 1 1 d . . . . .
F14 F 0.6291(4) 1.1022(4) 0.8059(4) 0.150(3) Uani 1 1 d . . . . .
F15 F 0.5500(4) 1.1599(3) 0.8812(3) 0.1102(16) Uani 1 1 d . . . . .
F16 F 0.8208(3) 1.0028(4) 1.0994(2) 0.0934(13) Uani 1 1 d . . . . .
F17 F 0.6997(3) 1.0488(3) 1.1363(2) 0.0853(12) Uani 1 1 d . . . . .
F18 F 0.7052(4) 0.9016(3) 1.1253(2) 0.0917(13) Uani 1 1 d . . . . .
Zn1 Zn 1.05896(4) 0.76245(3) 0.33294(3) 0.02871(15) Uani 1 1 d . . . . .
C2 C 1.0362(6) 0.5507(5) 0.2841(5) 0.0384(17) Uani 0.649(5) 1 d . . P C 1
H2A H 1.100208 0.550493 0.332184 0.046 Uiso 1 1 calc R U . C 1
H2B H 0.988466 0.481845 0.258811 0.046 Uiso 1 1 calc R U . C 1
F1 F 0.0332(10) 0.6787(7) 0.6123(7) 0.105(5) Uani 0.649(5) 1 d . . P C 1
F2 F 0.1021(6) 0.8328(7) 0.6697(6) 0.099(3) Uani 0.649(5) 1 d . . P C 1
F3 F -0.0304(7) 0.7556(9) 0.6940(5) 0.091(2) Uani 0.649(5) 1 d . U P C 1
F10 F 0.8219(3) 0.6181(4) 0.8671(3) 0.0595(15) Uani 0.649(5) 1 d . . P C 1
F11 F 0.8228(6) 0.5110(5) 0.9330(6) 0.081(3) Uani 0.649(5) 1 d . . P C 1
F12 F 0.8465(6) 0.6576(6) 0.9950(4) 0.074(2) Uani 0.649(5) 1 d . U P C 1
F19 F 0.6324(8) 0.8654(8) 0.6080(9) 0.138(4) Uani 0.649(5) 1 d . U P C 1
F20 F 0.6532(6) 0.7353(6) 0.5427(4) 0.104(3) Uani 0.649(5) 1 d . U P C 1
F21 F 0.7353(6) 0.7986(7) 0.6699(5) 0.101(2) Uani 0.649(5) 1 d . U P C 1
F22 F 0.2948(8) 0.4952(7) 0.4376(4) 0.109(4) Uani 0.649(5) 1 d . . P C 1
F23 F 0.1860(5) 0.5277(5) 0.4941(4) 0.0789(18) Uani 0.649(5) 1 d . U P C 1
F24 F 0.2630(5) 0.4248(4) 0.5315(4) 0.066(2) Uani 0.649(5) 1 d . . P C 1
C2' C 0.9498(13) 0.5538(11) 0.2439(11) 0.056(4) Uani 0.351(5) 1 d . . P C 2
F1' F 0.0645(13) 0.7190(14) 0.6128(10) 0.066(4) Uani 0.351(5) 1 d . U P C 2
F2' F 0.0519(16) 0.8306(11) 0.6928(10) 0.093(5) Uani 0.351(5) 1 d . U P C 2
F3' F -0.0477(9) 0.6905(11) 0.6698(8) 0.072(4) Uani 0.351(5) 1 d . U P C 2
F10' F 0.8225(11) 0.5379(12) 0.9008(9) 0.084(5) Uani 0.351(5) 1 d . U P C 2
F11' F 0.8293(7) 0.5728(8) 1.0200(6) 0.065(3) Uani 0.351(5) 1 d . U P C 2
F12' F 0.8436(7) 0.6900(7) 0.9693(7) 0.054(3) Uani 0.351(5) 1 d . U P C 2
F19' F 0.6108(10) 0.7991(10) 0.5370(7) 0.077(3) Uani 0.351(5) 1 d . U P C 2
F20' F 0.7344(9) 0.7473(10) 0.6429(8) 0.077(3) Uani 0.351(5) 1 d . U P C 2
F21' F 0.6758(11) 0.8753(10) 0.6596(8) 0.076(3) Uani 0.351(5) 1 d . U P C 2
F22' F 0.2326(11) 0.5417(8) 0.4548(8) 0.077(3) Uani 0.351(5) 1 d . U P C 2
F23' F 0.2299(12) 0.4529(11) 0.5293(9) 0.073(4) Uani 0.351(5) 1 d . U P C 2
F24' F 0.3368(11) 0.4534(11) 0.4715(10) 0.099(5) Uani 0.351(5) 1 d . U P C 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 N1 112.3(5) . .
N1 C1 C2' 118.2(6) . .
C2 C1 H1A 109.2 . .
N1 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
N1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N2 C3 H3A 109.5 . .
N2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N2 C4 C2' 52.6(7) . .
N2 C4 H4A 109.5 . .
C2' C4 H4A 162.1 . .
N2 C4 H4B 109.5 . .
C2' C4 H4B 80.1 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
C2' C4 H4C 80.1 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N1 112.2(5) . .
C6 C5 H5A 109.2 . .
N1 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
N1 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C6 N4 116.1(7) . .
C5 C6 H6A 108.3 . .
N4 C6 H6A 108.3 . .
C5 C6 H6B 108.3 . .
N4 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N4 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 117.0(4) . .
N1 C9 H9A 108.0 . .
C10 C9 H9A 108.0 . .
N1 C9 H9B 108.0 . .
C10 C9 H9B 108.0 . .
H9A C9 H9B 107.3 . .
N3 C10 C9 109.6(4) . .
N3 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
N3 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N6 121.4(6) . .
C14 C13 C15 121.3(7) . .
N6 C13 C15 111.5(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N6 C16 N5 118.6(4) . .
N6 C16 Zn1 63.6(3) . .
N5 C16 Zn1 55.0(2) . .
N6 C16 H16 120.7 . .
N5 C16 H16 120.7 . .
Zn1 C16 H16 175.6 . .
C18 C17 N5 117.1(6) . .
C18 C17 C19 122.3(7) . .
N5 C17 C19 113.4(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 115.4(3) . .
C21 C20 B1 123.8(3) . .
C25 C20 B1 120.3(3) . .
C22 C21 C20 122.4(3) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C23 C22 C21 120.9(3) . .
C23 C22 C26 119.5(3) . .
C21 C22 C26 119.6(3) . .
C22 C23 C24 118.1(4) . .
C22 C23 H23 121.0 . .
C24 C23 H23 121.0 . .
C25 C24 C23 120.6(4) . .
C25 C24 C27 119.4(4) . .
C23 C24 C27 120.0(4) . .
C24 C25 C20 122.7(4) . .
C24 C25 H25 118.7 . .
C20 C25 H25 118.7 . .
F8 C26 F9 106.5(3) . .
F8 C26 F7 105.1(3) . .
F9 C26 F7 106.3(3) . .
F8 C26 C22 112.4(3) . .
F9 C26 C22 112.7(3) . .
F7 C26 C22 113.2(3) . .
F12 C27 F11 110.3(7) . .
F10' C27 F12' 124.7(11) . .
F12 C27 F10 105.1(6) . .
F11 C27 F10 98.2(6) . .
F10' C27 C24 120.6(8) . .
F12 C27 C24 115.8(6) . .
F11 C27 C24 114.5(5) . .
F12' C27 C24 111.2(6) . .
F10 C27 C24 111.0(4) . .
F10' C27 F11' 97.0(10) . .
F12' C27 F11' 87.0(7) . .
C24 C27 F11' 104.7(5) . .
C33 C28 C29 115.5(3) . .
C33 C28 B1 122.6(3) . .
C29 C28 B1 121.2(3) . .
C30 C29 C28 121.9(4) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C29 C30 C31 121.3(4) . .
C29 C30 C34 121.5(4) . .
C31 C30 C34 117.2(3) . .
C32 C31 C30 117.9(4) . .
C32 C31 H31 121.0 . .
C30 C31 H31 121.0 . .
C31 C32 C33 120.7(4) . .
C31 C32 C35 119.6(4) . .
C33 C32 C35 119.7(4) . .
C28 C33 C32 122.6(4) . .
C28 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
F4 C34 F6 107.0(4) . .
F4 C34 F5 105.3(4) . .
F6 C34 F5 104.4(4) . .
F4 C34 C30 112.9(4) . .
F6 C34 C30 113.9(3) . .
F5 C34 C30 112.6(3) . .
F2' C35 F1' 108.0(12) . .
F3 C35 F1 110.5(8) . .
F3 C35 F2 103.4(7) . .
F1 C35 F2 105.1(8) . .
F2' C35 F3' 103.4(11) . .
F1' C35 F3' 101.8(10) . .
F2' C35 C32 115.7(8) . .
F1' C35 C32 116.1(8) . .
F3 C35 C32 115.4(5) . .
F1 C35 C32 111.5(6) . .
F2 C35 C32 110.2(5) . .
F3' C35 C32 110.2(6) . .
C37 C36 C41 115.9(4) . .
C37 C36 B1 119.9(4) . .
C41 C36 B1 124.1(3) . .
C36 C37 C38 122.1(4) . .
C36 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C39 C38 C37 120.6(4) . .
C39 C38 C42 120.2(4) . .
C37 C38 C42 119.1(5) . .
C38 C39 C40 118.8(4) . .
C38 C39 H39 120.6 . .
C40 C39 H39 120.6 . .
C39 C40 C41 119.9(4) . .
C39 C40 C43 118.8(4) . .
C41 C40 C43 121.2(4) . .
C36 C41 C40 122.7(4) . .
C36 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
F14 C42 F13 108.5(6) . .
F14 C42 F15 105.0(5) . .
F13 C42 F15 104.4(5) . .
F14 C42 C38 112.2(5) . .
F13 C42 C38 114.4(4) . .
F15 C42 C38 111.6(6) . .
F16 C43 F17 105.0(4) . .
F16 C43 F18 104.1(5) . .
F17 C43 F18 105.5(5) . .
F16 C43 C40 113.5(4) . .
F17 C43 C40 113.7(4) . .
F18 C43 C40 114.1(4) . .
C45 C44 C49 115.1(4) . .
C45 C44 B1 122.5(3) . .
C49 C44 B1 122.2(4) . .
C46 C45 C44 122.9(4) . .
C46 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
C47 C46 C45 120.3(4) . .
C47 C46 C50 119.9(4) . .
C45 C46 C50 119.7(4) . .
C48 C47 C46 118.0(4) . .
C48 C47 H47 121.0 . .
C46 C47 H47 121.0 . .
C49 C48 C47 121.4(4) . .
C49 C48 C51 118.8(5) . .
C47 C48 C51 119.7(4) . .
C48 C49 C44 122.2(4) . .
C48 C49 H49 118.9 . .
C44 C49 H49 118.9 . .
F23' C50 F22' 109.8(11) . .
F22 C50 F24 111.8(7) . .
F23' C50 F24' 103.4(11) . .
F22' C50 F24' 105.7(10) . .
F22 C50 F23 102.4(7) . .
F24 C50 F23 97.4(6) . .
F23' C50 C46 117.2(8) . .
F22' C50 C46 112.5(7) . .
F22 C50 C46 117.4(5) . .
F24 C50 C46 113.4(4) . .
F24' C50 C46 107.2(7) . .
F23 C50 C46 112.0(4) . .
F19 C51 F21 102.3(9) . .
F19 C51 F20 110.3(8) . .
F21 C51 F20 104.4(7) . .
F19' C51 F21' 97.7(10) . .
F19' C51 F20' 122.3(9) . .
F21' C51 F20' 101.7(9) . .
F19 C51 C48 112.7(7) . .
F21 C51 C48 114.7(6) . .
F19' C51 C48 112.9(7) . .
F20 C51 C48 111.7(6) . .
F21' C51 C48 111.8(7) . .
F20' C51 C48 109.0(7) . .
C52 C52 C53 89.2(11) 2_777 .
C52 C52 C53 46.8(6) 2_777 2_777
C53 C52 C53 136.0(8) . 2_777
C52 C52 H52A 113.8 2_777 .
C53 C52 H52A 113.8 . .
C53 C52 H52A 89.2 2_777 .
C52 C52 H52B 113.8 2_777 .
C53 C52 H52B 113.8 . .
C53 C52 H52B 89.2 2_777 .
H52A C52 H52B 111.0 . .
C54 C53 C52 97.1(9) . .
C54 C53 C52 141.1(11) . 2_777
C52 C53 C52 44.0(8) . 2_777
C54 C53 H53A 112.3 . .
C52 C53 H53A 112.3 . .
C52 C53 H53A 88.7 2_777 .
C54 C53 H53B 112.3 . .
C52 C53 H53B 112.3 . .
C52 C53 H53B 88.3 2_777 .
H53A C53 H53B 109.9 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C1 N1 C9 113.3(4) . .
C1 N1 C5 112.0(5) . .
C9 N1 C5 111.7(5) . .
C1 N1 Zn1 105.6(3) . .
C9 N1 Zn1 107.6(3) . .
C5 N1 Zn1 106.0(3) . .
C2' N2 C4 71.4(8) . .
C2' N2 C3 129.5(8) . .
C4 N2 C3 109.5(5) . .
C4 N2 C2 115.6(5) . .
C3 N2 C2 103.2(5) . .
C2' N2 Zn1 114.6(7) . .
C4 N2 Zn1 113.1(4) . .
C3 N2 Zn1 110.8(3) . .
C2 N2 Zn1 104.0(3) . .
C11 N3 C10 111.8(4) . .
C11 N3 C12 109.7(4) . .
C10 N3 C12 110.7(4) . .
C6 N4 C7 113.9(5) . .
C6 N4 C8 109.1(6) . .
C7 N4 C8 106.5(4) . .
C6 N4 Zn1 105.2(3) . .
C7 N4 Zn1 112.7(3) . .
C8 N4 Zn1 109.4(3) . .
C16 N5 C17 118.2(5) . .
C16 N5 Zn1 92.3(3) . .
C17 N5 Zn1 149.3(4) . .
C16 N6 C13 118.4(6) . .
C16 N6 Zn1 84.4(3) . .
C13 N6 Zn1 157.1(6) . .
C20 B1 C44 103.2(3) . .
C20 B1 C28 114.8(3) . .
C44 B1 C28 112.3(3) . .
C20 B1 C36 112.1(3) . .
C44 B1 C36 110.8(3) . .
C28 B1 C36 103.8(3) . .
N5 Zn1 N4 114.93(16) . .
N5 Zn1 N2 115.91(15) . .
N4 Zn1 N2 128.80(17) . .
N5 Zn1 N6 64.60(17) . .
N4 Zn1 N6 100.07(15) . .
N2 Zn1 N6 95.95(17) . .
N5 Zn1 N1 115.34(16) . .
N4 Zn1 N1 82.33(16) . .
N2 Zn1 N1 81.74(17) . .
N6 Zn1 N1 177.41(16) . .
N5 Zn1 C16 32.65(18) . .
N4 Zn1 C16 110.96(16) . .
N2 Zn1 C16 108.16(17) . .
N6 Zn1 C16 31.95(18) . .
N1 Zn1 C16 147.89(18) . .
C1 C2 N2 112.5(5) . .
C1 C2 H2A 109.1 . .
N2 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
N2 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N2 C2' C4 55.9(6) . .
N2 C2' C1 105.1(10) . .
C4 C2' C1 146.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.339(10) .
C1 N1 1.447(8) .
C1 C2' 1.721(17) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 N2 1.453(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 N2 1.403(8) .
C4 C2' 1.606(17) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.434(11) .
C5 N1 1.483(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N4 1.453(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N4 1.461(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N4 1.500(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.470(6) .
C9 C10 1.530(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N3 1.460(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.454(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N3 1.464(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.319(10) .
C13 N6 1.463(7) .
C13 C15 1.499(9) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N6 1.297(7) .
C16 N5 1.317(7) .
C16 Zn1 2.439(5) .
C16 H16 0.9500 .
C17 C18 1.350(8) .
C17 N5 1.460(6) .
C17 C19 1.474(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.393(5) .
C20 C25 1.404(5) .
C20 B1 1.633(5) .
C21 C22 1.391(5) .
C21 H21 0.9500 .
C22 C23 1.384(6) .
C22 C26 1.489(5) .
C23 C24 1.386(6) .
C23 H23 0.9500 .
C24 C25 1.383(6) .
C24 C27 1.501(6) .
C25 H25 0.9500 .
C26 F8 1.334(5) .
C26 F9 1.335(5) .
C26 F7 1.340(5) .
C27 F10' 1.111(12) .
C27 F12 1.237(8) .
C27 F11 1.328(8) .
C27 F12' 1.389(11) .
C27 F10 1.408(8) .
C27 F11' 1.558(11) .
C28 C33 1.392(5) .
C28 C29 1.403(5) .
C28 B1 1.645(5) .
C29 C30 1.388(5) .
C29 H29 0.9500 .
C30 C31 1.388(6) .
C30 C34 1.489(6) .
C31 C32 1.374(6) .
C31 H31 0.9500 .
C32 C33 1.400(6) .
C32 C35 1.498(6) .
C33 H33 0.9500 .
C34 F4 1.322(5) .
C34 F6 1.331(5) .
C34 F5 1.341(5) .
C35 F2' 1.232(13) .
C35 F1' 1.255(16) .
C35 F3 1.282(8) .
C35 F1 1.325(11) .
C35 F2 1.358(9) .
C35 F3' 1.380(13) .
C36 C37 1.391(6) .
C36 C41 1.393(6) .
C36 B1 1.645(6) .
C37 C38 1.395(6) .
C37 H37 0.9500 .
C38 C39 1.376(7) .
C38 C42 1.480(7) .
C39 C40 1.384(7) .
C39 H39 0.9500 .
C40 C41 1.394(6) .
C40 C43 1.483(7) .
C41 H41 0.9500 .
C42 F14 1.293(7) .
C42 F13 1.325(7) .
C42 F15 1.348(7) .
C43 F16 1.324(6) .
C43 F17 1.324(6) .
C43 F18 1.329(6) .
C44 C45 1.396(6) .
C44 C49 1.400(6) .
C44 B1 1.640(6) .
C45 C46 1.388(6) .
C45 H45 0.9500 .
C46 C47 1.381(6) .
C46 C50 1.487(7) .
C47 C48 1.380(7) .
C47 H47 0.9500 .
C48 C49 1.377(6) .
C48 C51 1.501(7) .
C49 H49 0.9500 .
C50 F23' 1.173(13) .
C50 F22' 1.235(11) .
C50 F22 1.269(7) .
C50 F24 1.345(8) .
C50 F24' 1.352(12) .
C50 F23 1.393(8) .
C51 F19 1.268(11) .
C51 F21 1.285(10) .
C51 F19' 1.328(12) .
C51 F20 1.337(9) .
C51 F21' 1.375(15) .
C51 F20' 1.411(14) .
C52 C52 1.349(18) 2_777
C52 C53 1.414(11) .
C52 C53 1.941(17) 2_777
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.363(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
N1 Zn1 2.232(4) .
N2 C2' 1.346(16) .
N2 C2 1.598(8) .
N2 Zn1 2.111(4) .
N4 Zn1 2.099(4) .
N5 Zn1 2.000(4) .
N6 Zn1 2.195(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A N6 0.98 2.70 3.377(7) 126.9 . yes
C3 H3B F23'^b 0.98 2.61 3.369(14) 134.5 2_666 yes
C3 H3C F23^a 0.98 2.26 3.217(8) 164.4 1_655 yes
C3 H3C F22'^b 0.98 2.59 3.533(15) 161.6 1_655 yes
C7 H7C F12^a 0.98 2.56 3.313(9) 133.1 1_554 yes
C11 H11A F19'^b 0.98 2.52 3.151(13) 121.9 1_655 yes
C12 H12C F24^a 0.98 2.58 3.504(8) 158.2 2_766 yes
C14 H14B F24^a 0.98 2.55 3.444(14) 152.4 2_666 yes
C15 H15B F8 0.98 2.55 3.499(7) 162.2 2_666 yes
C3 H3A N6 0.98 2.70 3.377(7) 126.9 . yes
C3 H3B F23'^b 0.98 2.61 3.369(14) 134.5 2_666 yes
C3 H3C F23^a 0.98 2.26 3.217(8) 164.4 1_655 yes
C3 H3C F22'^b 0.98 2.59 3.533(15) 161.6 1_655 yes
C7 H7C F12^a 0.98 2.56 3.313(9) 133.1 1_554 yes
C11 H11A F19'^b 0.98 2.52 3.151(13) 121.9 1_655 yes
C12 H12C F24^a 0.98 2.58 3.504(8) 158.2 2_766 yes
C14 H14B F24^a 0.98 2.55 3.444(14) 152.4 2_666 yes
C15 H15B F8 0.98 2.55 3.499(7) 162.2 2_666 yes
