#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343209.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_4343209
loop_
_publ_author_name
'Kusamoto, Tetsuro'
'Hattori, Yohei'
'Tanushi, Akira'
'Nishihara, Hiroshi'
_publ_section_title
;
 Intramolecular Ferromagnetic Radical-Cu(II) Coupling in a Cu(II) Complex
 Ligated with Pyridyl-Substituted Triarylmethyl Radicals.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4186
_journal_page_last               4188
_journal_paper_doi               10.1021/acs.inorgchem.5b00499
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C46 H14 Cl16 F12 N2 O4 Zn'
_chemical_formula_sum            'C46 H14 Cl16 F12 N2 O4 Zn'
_chemical_formula_weight         1519.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-25T18:07:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.123(3)
_cell_angle_beta                 94.549(4)
_cell_angle_gamma                90.761(4)
_cell_formula_units_Z            2
_cell_length_a                   9.092(3)
_cell_length_b                   14.604(4)
_cell_length_c                   21.017(7)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0921
_cell_volume                     2759.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27785
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.8319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                9462
_reflns_number_total             12449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00499_si_003.cif
_cod_data_source_block           1125-zn-160do
_cod_original_cell_volume        2759.6(14)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 -1.0869(4) 0.0314(2) 0.69866(17) 0.0223(8) Uani d . 1 C
C2 -1.1676(4) 0.0150(3) 0.87084(18) 0.0262(8) Uani d . 1 C
H2 -1.249 -0.0003 0.8936 0.031 Uiso calc R 1 H
C3 -1.1889(4) 0.0153(3) 0.80534(17) 0.0229(8) Uani d . 1 C
C4 -1.0719(4) 0.0379(2) 0.76921(17) 0.0222(8) Uani d . 1 C
C5 -0.9388(4) 0.0641(3) 0.80606(18) 0.0256(8) Uani d . 1 C
C6 -0.9242(5) 0.0611(3) 0.87171(18) 0.0266(8) Uani d . 1 C
H6 -0.8316 0.078 0.8947 0.032 Uiso calc R 1 H
C7 -0.5480(4) 0.5400(2) 0.76875(18) 0.0243(8) Uani d . 1 C
C8 -0.8123(4) -0.1502(3) 0.64370(18) 0.0272(8) Uani d . 1 C
H8 -0.7732 -0.2055 0.6569 0.033 Uiso calc R 1 H
C9 -0.9190(4) -0.1024(3) 0.67769(18) 0.0256(8) Uani d . 1 C
C10 -0.9787(4) -0.0186(3) 0.66149(17) 0.0228(8) Uani d . 1 C
C11 -0.9248(4) 0.0122(3) 0.60605(18) 0.0248(8) Uani d . 1 C
C12 -0.8206(4) -0.0347(3) 0.57070(18) 0.0260(8) Uani d . 1 C
H12 -0.7881 -0.012 0.5336 0.031 Uiso calc R 1 H
C13 -1.4706(4) 0.1541(3) 0.61537(19) 0.0265(8) Uani d . 1 C
C14 -1.4328(4) 0.0653(3) 0.59107(18) 0.0248(8) Uani d . 1 C
H14 -1.4934 0.0309 0.5573 0.03 Uiso calc R 1 H
C15 -1.3063(4) 0.0278(2) 0.61666(18) 0.0234(8) Uani d . 1 C
C16 -1.2147(4) 0.0747(2) 0.66824(17) 0.0224(8) Uani d . 1 C
C17 -1.2580(4) 0.1646(3) 0.69008(18) 0.0251(8) Uani d . 1 C
C18 -1.3834(4) 0.2052(3) 0.66472(18) 0.0249(8) Uani d . 1 C
H18 -1.4085 0.2662 0.6807 0.03 Uiso calc R 1 H
C19 -0.9633(5) 0.1888(3) 1.06954(19) 0.0297(9) Uani d . 1 C
C20 -1.1104(5) 0.1921(3) 1.08540(19) 0.0302(9) Uani d . 1 C
H20 -1.1387 0.243 1.1142 0.036 Uiso calc R 1 H
C21 -1.2171(5) 0.1244(3) 1.06099(19) 0.0296(9) Uani d . 1 C
C22 -0.8593(5) 0.2653(3) 1.1026(2) 0.0417(11) Uani d . 1 C
C23 -1.3729(5) 0.1369(3) 1.0838(2) 0.0398(11) Uani d . 1 C
C24 -0.5755(4) 0.5306(2) 0.69821(17) 0.0213(8) Uani d . 1 C
C25 -0.3975(4) 0.5152(3) 0.86579(18) 0.0269(8) Uani d . 1 C
H25 -0.3055 0.4984 0.8852 0.032 Uiso calc R 1 H
C26 -0.4131(4) 0.5168(3) 0.80004(18) 0.0258(8) Uani d . 1 C
C28 -0.6577(4) 0.5669(3) 0.81064(18) 0.0250(8) Uani d . 1 C
C29 -0.6354(5) 0.5645(3) 0.87608(18) 0.0291(9) Uani d . 1 C
H29 -0.7122 0.5832 0.9026 0.035 Uiso calc R 1 H
C30 -0.2596(4) 0.6493(3) 0.5899(2) 0.0295(9) Uani d . 1 C
C31 -0.3085(4) 0.7008(3) 0.64360(19) 0.0286(9) Uani d . 1 C
H31 -0.271 0.7617 0.657 0.034 Uiso calc R 1 H
C32 -0.4128(4) 0.6624(3) 0.67767(18) 0.0263(8) Uani d . 1 C
C33 -0.4706(4) 0.5712(2) 0.65994(17) 0.0220(8) Uani d . 1 C
C34 -0.4180(4) 0.5230(2) 0.60442(17) 0.0225(8) Uani d . 1 C
C35 -0.3162(4) 0.5602(3) 0.56907(18) 0.0261(8) Uani d . 1 C
H35 -0.285 0.5259 0.5313 0.031 Uiso calc R 1 H
C36 -0.9709(4) 0.3861(3) 0.61389(19) 0.0268(8) Uani d . 1 C
C37 -0.9283(4) 0.4672(3) 0.59195(18) 0.0275(8) Uani d . 1 C
H37 -0.9869 0.4916 0.5588 0.033 Uiso calc R 1 H
C38 -0.8005(4) 0.5119(3) 0.61859(18) 0.0245(8) Uani d . 1 C
C39 -0.7097(4) 0.4798(2) 0.66851(17) 0.0210(8) Uani d . 1 C
C40 -0.7605(4) 0.3973(3) 0.68873(18) 0.0233(8) Uani d . 1 C
C41 -0.8863(4) 0.3504(3) 0.66287(18) 0.0265(8) Uani d . 1 C
H41 -0.9155 0.2947 0.6779 0.032 Uiso calc R 1 H
C42 -0.5109(5) 0.3092(3) 0.93154(19) 0.0311(9) Uani d . 1 C
C43 -0.6649(5) 0.3087(3) 0.9184(2) 0.0337(9) Uani d . 1 C
H43 -0.7105 0.2581 0.8908 0.04 Uiso calc R 1 H
C44 -0.7540(5) 0.3785(3) 0.94380(19) 0.0311(9) Uani d . 1 C
C45 -0.4299(5) 0.2270(3) 0.8989(2) 0.0415(11) Uani d . 1 C
C46 -0.9203(5) 0.3682(4) 0.9246(3) 0.0469(12) Uani d . 1 C
C77 -0.7646(4) -0.1154(3) 0.5905(2) 0.0277(9) Uani d . 1 C
N1 -1.0354(4) 0.0355(2) 0.90417(15) 0.0276(7) Uani d . 1 N
N2 -0.5086(4) 0.5365(2) 0.90315(15) 0.0284(7) Uani d . 1 N
O1 -0.9034(3) 0.12875(18) 1.03257(12) 0.0285(6) Uani d . 1 O
O2 -1.2028(3) 0.05214(18) 1.02335(12) 0.0278(6) Uani d . 1 O
O3 -0.4297(3) 0.36977(19) 0.96473(13) 0.0314(6) Uani d . 1 O
O4 -0.7169(3) 0.45134(19) 0.98053(13) 0.0310(6) Uani d . 1 O
F1 -0.8142(6) 0.2476(4) 1.15973(19) 0.160(3) Uani d . 1 F
F2 -0.7439(3) 0.2797(2) 1.07198(15) 0.0612(9) Uani d . 1 F
F3 -0.9215(4) 0.3463(2) 1.1125(3) 0.1158(19) Uani d . 1 F
F4 -1.4749(5) 0.1229(8) 1.0356(3) 0.126(4) Uani d P 0.784(10) F
F5 -1.3995(8) 0.0765(6) 1.1213(5) 0.151(4) Uani d P 0.784(10) F
F6 -1.3966(5) 0.2164(3) 1.1145(4) 0.095(3) Uani d P 0.784(10) F
F7 -0.5020(4) 0.1463(2) 0.89991(19) 0.0803(11) Uani d . 1 F
F8 -0.4270(4) 0.2334(3) 0.83675(15) 0.0838(12) Uani d . 1 F
F9 -0.2966(3) 0.2190(2) 0.92389(18) 0.0723(10) Uani d . 1 F
F10 -0.9958(5) 0.3730(5) 0.9768(3) 0.095(2) Uani d P 0.851(10) F
F11 -0.9624(4) 0.2908(3) 0.8897(3) 0.087(2) Uani d P 0.851(10) F
F12 -0.9671(5) 0.4364(4) 0.8939(3) 0.108(3) Uani d P 0.851(10) F
F204 -1.4645(15) 0.0782(8) 1.0625(7) 0.027(3) Uiso d P 0.216(10) F
F205 -1.3687(14) 0.1434(11) 1.1463(6) 0.042(4) Uiso d P 0.216(10) F
F206 -1.4288(18) 0.2162(13) 1.0669(10) 0.057(5) Uiso d P 0.216(10) F
F210 -1.004(2) 0.4248(13) 0.9542(10) 0.034(5) Uiso d P 0.149(10) F
F211 -0.973(2) 0.2868(16) 0.9344(13) 0.051(7) Uiso d P 0.149(10) F
F212 -0.944(2) 0.3728(17) 0.8591(10) 0.048(7) Uiso d P 0.149(10) F
Cl1 -1.36050(11) -0.02176(8) 0.76890(5) 0.0343(2) Uani d . 1 Cl
Cl2 -0.78707(11) 0.10254(7) 0.77087(5) 0.0339(2) Uani d . 1 Cl
Cl3 -0.63540(12) -0.17577(7) 0.54653(5) 0.0380(3) Uani d . 1 Cl
Cl4 -0.98544(12) -0.15780(7) 0.73886(5) 0.0347(2) Uani d . 1 Cl
Cl5 -0.98533(11) 0.11493(7) 0.58040(5) 0.0285(2) Uani d . 1 Cl
Cl6 -1.62795(11) 0.20107(7) 0.58250(6) 0.0371(3) Uani d . 1 Cl
Cl7 -1.26503(11) -0.08275(6) 0.58310(5) 0.0289(2) Uani d . 1 Cl
Cl8 -1.14683(11) 0.23358(6) 0.74905(5) 0.0292(2) Uani d . 1 Cl
Cl9 -0.26549(11) 0.47937(8) 0.75702(5) 0.0350(2) Uani d . 1 Cl
Cl10 -0.82613(11) 0.60645(7) 0.78126(5) 0.0349(2) Uani d . 1 Cl
Cl11 -0.13018(12) 0.69673(7) 0.54660(5) 0.0383(3) Uani d . 1 Cl
Cl12 -0.48334(13) 0.73352(7) 0.73951(5) 0.0354(2) Uani d . 1 Cl
Cl13 -0.48190(11) 0.41122(6) 0.57733(5) 0.0288(2) Uani d . 1 Cl
Cl14 -1.13058(12) 0.32825(8) 0.57884(6) 0.0398(3) Uani d . 1 Cl
Cl15 -0.75568(11) 0.61356(7) 0.58820(5) 0.0302(2) Uani d . 1 Cl
Cl16 -0.65624(11) 0.34370(6) 0.74647(5) 0.0302(2) Uani d . 1 Cl
Zn1 -1 0 1 0.02570(16) Uani d S 1 Zn
Zn2 -0.5 0.5 1 0.02790(16) Uani d S 1 Zn
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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 '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
C10 C1 C4 119.7(3) . .
C10 C1 C16 122.4(3) . .
C4 C1 C16 117.9(3) . .
N1 C2 C3 122.5(4) . .
N1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
C2 C3 C4 121.1(3) . .
C2 C3 Cl1 116.9(3) . .
C4 C3 Cl1 121.8(3) . .
C5 C4 C3 114.6(3) . .
C5 C4 C1 122.8(3) . .
C3 C4 C1 122.6(3) . .
C6 C5 C4 121.4(4) . .
C6 C5 Cl2 117.5(3) . .
C4 C5 Cl2 121.2(3) . .
N1 C6 C5 122.6(4) . .
N1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C26 C7 C28 114.3(3) . .
C26 C7 C24 122.9(3) . .
C28 C7 C24 122.7(4) . .
C77 C8 C9 118.6(4) . .
C77 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C8 C9 C10 123.4(4) . .
C8 C9 Cl4 115.0(3) . .
C10 C9 Cl4 121.5(3) . .
C9 C10 C11 114.6(3) . .
C9 C10 C1 122.4(3) . .
C11 C10 C1 122.9(3) . .
C12 C11 C10 123.3(4) . .
C12 C11 Cl5 116.4(3) . .
C10 C11 Cl5 120.3(3) . .
C11 C12 C77 118.8(4) . .
C11 C12 H12 120.6 . .
C77 C12 H12 120.6 . .
C18 C13 C14 121.1(4) . .
C18 C13 Cl6 119.9(3) . .
C14 C13 Cl6 119.0(3) . .
C15 C14 C13 119.2(3) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 122.8(3) . .
C14 C15 Cl7 116.5(3) . .
C16 C15 Cl7 120.7(3) . .
C17 C16 C15 115.2(3) . .
C17 C16 C1 122.4(3) . .
C15 C16 C1 122.4(3) . .
C18 C17 C16 123.6(4) . .
C18 C17 Cl8 116.4(3) . .
C16 C17 Cl8 119.9(3) . .
C13 C18 C17 118.1(4) . .
C13 C18 H18 121 . .
C17 C18 H18 121 . .
O1 C19 C20 128.7(4) . .
O1 C19 C22 114.5(4) . .
C20 C19 C22 116.8(4) . .
C21 C20 C19 123.3(4) . .
C21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
O2 C21 C20 128.6(4) . .
O2 C21 C23 114.1(4) . .
C20 C21 C23 117.3(4) . .
F1 C22 F2 108.1(5) . .
F1 C22 F3 104.1(5) . .
F2 C22 F3 105.2(4) . .
F1 C22 C19 110.0(4) . .
F2 C22 C19 114.7(4) . .
F3 C22 C19 113.9(4) . .
F204 C23 F6 126.7(7) . .
F204 C23 F5 64.4(7) . .
F6 C23 F5 106.7(6) . .
F204 C23 F205 107.3(9) . .
F6 C23 F205 62.4(7) . .
F5 C23 F205 48.9(7) . .
F204 C23 F4 42.4(6) . .
F6 C23 F4 106.8(6) . .
F5 C23 F4 105.8(7) . .
F205 C23 F4 136.5(7) . .
F204 C23 F206 105.0(10) . .
F6 C23 F206 45.5(7) . .
F5 C23 F206 138.9(8) . .
F205 C23 F206 106.7(10) . .
F4 C23 F206 67.6(8) . .
F204 C23 C21 116.9(7) . .
F6 C23 C21 115.3(4) . .
F5 C23 C21 110.0(4) . .
F205 C23 C21 110.6(7) . .
F4 C23 C21 111.7(4) . .
F206 C23 C21 109.8(8) . .
C33 C24 C39 122.0(3) . .
C33 C24 C7 119.7(3) . .
C39 C24 C7 118.2(3) . .
N2 C25 C26 122.0(4) . .
N2 C25 H25 119 . .
C26 C25 H25 119 . .
C25 C26 C7 121.2(4) . .
C25 C26 Cl9 117.1(3) . .
C7 C26 Cl9 121.4(3) . .
C29 C28 C7 121.8(4) . .
C29 C28 Cl10 117.5(3) . .
C7 C28 Cl10 120.7(3) . .
N2 C29 C28 121.8(4) . .
N2 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C31 C30 C35 120.9(4) . .
C31 C30 Cl11 119.7(3) . .
C35 C30 Cl11 119.3(3) . .
C30 C31 C32 119.2(4) . .
C30 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
C31 C32 C33 122.3(3) . .
C31 C32 Cl12 117.3(3) . .
C33 C32 Cl12 120.2(3) . .
C34 C33 C32 115.7(3) . .
C34 C33 C24 122.9(3) . .
C32 C33 C24 121.4(3) . .
C35 C34 C33 123.1(3) . .
C35 C34 Cl13 116.8(3) . .
C33 C34 Cl13 120.0(3) . .
C34 C35 C30 118.7(4) . .
C34 C35 H35 120.7 . .
C30 C35 H35 120.7 . .
C37 C36 C41 120.8(4) . .
C37 C36 Cl14 119.1(3) . .
C41 C36 Cl14 120.1(3) . .
C38 C37 C36 119.2(4) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C37 C38 C39 123.1(4) . .
C37 C38 Cl15 116.0(3) . .
C39 C38 Cl15 120.9(3) . .
C40 C39 C38 114.7(3) . .
C40 C39 C24 123.0(3) . .
C38 C39 C24 122.3(3) . .
C41 C40 C39 123.9(4) . .
C41 C40 Cl16 115.1(3) . .
C39 C40 Cl16 120.9(3) . .
C40 C41 C36 118.4(4) . .
C40 C41 H41 120.8 . .
C36 C41 H41 120.8 . .
O3 C42 C43 128.4(4) . .
O3 C42 C45 115.2(4) . .
C43 C42 C45 116.4(4) . .
C44 C43 C42 123.4(4) . .
C44 C43 H43 118.3 . .
C42 C43 H43 118.3 . .
O4 C44 C43 128.8(4) . .
O4 C44 C46 114.1(4) . .
C43 C44 C46 117.1(4) . .
F9 C45 F8 109.3(4) . .
F9 C45 F7 107.6(4) . .
F8 C45 F7 103.4(4) . .
F9 C45 C42 113.7(4) . .
F8 C45 C42 110.0(4) . .
F7 C45 C42 112.4(4) . .
F210 C46 F11 125.7(10) . .
F210 C46 F12 63.9(10) . .
F11 C46 F12 108.3(5) . .
F210 C46 F211 103.3(14) . .
F11 C46 F211 42.9(10) . .
F12 C46 F211 136.3(11) . .
F210 C46 F10 42.3(9) . .
F11 C46 F10 105.9(5) . .
F12 C46 F10 105.4(6) . .
F211 C46 F10 67.5(11) . .
F210 C46 F212 108.9(13) . .
F11 C46 F212 64.7(10) . .
F12 C46 F212 50.0(9) . .
F211 C46 F212 106.3(14) . .
F10 C46 F212 139.7(9) . .
F210 C46 C44 117.4(9) . .
F11 C46 C44 115.2(4) . .
F12 C46 C44 111.0(4) . .
F211 C46 C44 111.7(11) . .
F10 C46 C44 110.5(4) . .
F212 C46 C44 108.7(9) . .
C8 C77 C12 121.4(4) . .
C8 C77 Cl3 119.0(3) . .
C12 C77 Cl3 119.6(3) . .
C6 N1 C2 117.7(3) . .
C6 N1 Zn1 122.0(3) . .
C2 N1 Zn1 119.1(3) . .
C29 N2 C25 118.7(3) . .
C29 N2 Zn2 119.6(3) . .
C25 N2 Zn2 120.5(3) . .
C19 O1 Zn1 123.1(3) . .
C21 O2 Zn1 123.6(3) . .
C42 O3 Zn2 124.2(3) . .
C44 O4 Zn2 123.7(3) . .
F204 F4 C23 62.6(9) . .
F204 F4 F206 113.5(12) . .
C23 F4 F206 57.4(7) . .
F205 F5 C23 66.3(8) . .
F205 F5 F204 114.0(10) . .
C23 F5 F204 54.8(6) . .
F206 F6 C23 70.4(10) . .
F206 F6 F205 127.8(12) . .
C23 F6 F205 59.4(6) . .
F210 F10 C46 65.3(12) . .
F210 F10 F211 112.5(16) . .
C46 F10 F211 55.7(9) . .
F211 F11 C46 69.5(14) . .
F211 F11 F212 127.8(17) . .
C46 F11 F212 60.4(9) . .
F212 F12 C46 68.4(11) . .
F212 F12 F210 118.8(14) . .
C46 F12 F210 56.7(8) . .
F4 F204 C23 75.0(10) . .
F4 F204 F5 133.7(14) . .
C23 F204 F5 60.8(7) . .
F5 F205 C23 64.8(8) . .
F5 F205 F6 117.2(12) . .
C23 F205 F6 58.2(7) . .
F6 F206 C23 64.1(9) . .
F6 F206 F4 111.9(14) . .
C23 F206 F4 55.1(7) . .
F10 F210 C46 72.5(13) . .
F10 F210 F12 130.4(18) . .
C46 F210 F12 59.4(9) . .
F11 F211 C46 67.6(14) . .
F11 F211 F10 118(2) . .
C46 F211 F10 56.7(10) . .
F12 F212 C46 61.5(10) . .
F12 F212 F11 109.7(15) . .
C46 F212 F11 54.9(8) . .
O2 Zn1 O2 180.00(14) 2_357 .
O2 Zn1 O1 89.04(11) 2_357 2_357
O2 Zn1 O1 90.96(11) . 2_357
O2 Zn1 O1 90.96(11) 2_357 .
O2 Zn1 O1 89.04(11) . .
O1 Zn1 O1 180.00(7) 2_357 .
O2 Zn1 N1 91.40(11) 2_357 2_357
O2 Zn1 N1 88.60(11) . 2_357
O1 Zn1 N1 91.31(11) 2_357 2_357
O1 Zn1 N1 88.69(11) . 2_357
O2 Zn1 N1 88.60(11) 2_357 .
O2 Zn1 N1 91.40(11) . .
O1 Zn1 N1 88.69(11) 2_357 .
O1 Zn1 N1 91.31(11) . .
N1 Zn1 N1 180.0000(10) 2_357 .
O4 Zn2 O4 180.0000(10) . 2_467
O4 Zn2 O3 91.23(11) . 2_467
O4 Zn2 O3 88.77(11) 2_467 2_467
O4 Zn2 O3 88.77(11) . .
O4 Zn2 O3 91.23(11) 2_467 .
O3 Zn2 O3 180.0000(10) 2_467 .
O4 Zn2 N2 91.90(12) . 2_467
O4 Zn2 N2 88.10(12) 2_467 2_467
O3 Zn2 N2 88.66(12) 2_467 2_467
O3 Zn2 N2 91.34(12) . 2_467
O4 Zn2 N2 88.10(12) . .
O4 Zn2 N2 91.90(12) 2_467 .
O3 Zn2 N2 91.34(12) 2_467 .
O3 Zn2 N2 88.66(12) . .
N2 Zn2 N2 180.0000(10) 2_467 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C10 . 1.453(5)
C1 C4 . 1.469(5)
C1 C16 . 1.470(5)
C2 N1 . 1.353(5)
C2 C3 . 1.375(5)
C2 H2 . 0.95
C3 C4 . 1.413(5)
C3 Cl1 . 1.732(4)
C4 C5 . 1.406(5)
C5 C6 . 1.382(5)
C5 Cl2 . 1.735(4)
C6 N1 . 1.338(5)
C6 H6 . 0.95
C7 C26 . 1.410(5)
C7 C28 . 1.410(5)
C7 C24 . 1.473(5)
C8 C77 . 1.382(5)
C8 C9 . 1.394(5)
C8 H8 . 0.95
C9 C10 . 1.413(5)
C9 Cl4 . 1.744(4)
C10 C11 . 1.419(5)
C11 C12 . 1.387(5)
C11 Cl5 . 1.738(4)
C12 C77 . 1.387(5)
C12 H12 . 0.95
C13 C18 . 1.387(5)
C13 C14 . 1.391(5)
C13 Cl6 . 1.727(4)
C14 C15 . 1.381(5)
C14 H14 . 0.95
C15 C16 . 1.413(5)
C15 Cl7 . 1.737(4)
C16 C17 . 1.409(5)
C17 C18 . 1.391(5)
C17 Cl8 . 1.743(4)
C18 H18 . 0.95
C19 O1 . 1.257(5)
C19 C20 . 1.403(6)
C19 C22 . 1.517(6)
C20 C21 . 1.397(6)
C20 H20 . 0.95
C21 O2 . 1.253(5)
C21 C23 . 1.537(6)
C22 F1 . 1.296(6)
C22 F2 . 1.301(5)
C22 F3 . 1.318(6)
C23 F204 . 1.205(13)
C23 F6 . 1.287(6)
C23 F5 . 1.287(7)
C23 F205 . 1.303(13)
C23 F4 . 1.312(7)
C23 F206 . 1.347(17)
C24 C33 . 1.461(5)
C24 C39 . 1.472(5)
C25 N2 . 1.345(5)
C25 C26 . 1.381(5)
C25 H25 . 0.95
C26 Cl9 . 1.734(4)
C28 C29 . 1.379(5)
C28 Cl10 . 1.738(4)
C29 N2 . 1.336(5)
C29 H29 . 0.95
C30 C31 . 1.383(6)
C30 C35 . 1.399(6)
C30 Cl11 . 1.732(4)
C31 C32 . 1.385(5)
C31 H31 . 0.95
C32 C33 . 1.420(5)
C32 Cl12 . 1.730(4)
C33 C34 . 1.407(5)
C34 C35 . 1.379(5)
C34 Cl13 . 1.737(4)
C35 H35 . 0.95
C36 C37 . 1.386(5)
C36 C41 . 1.393(5)
C36 Cl14 . 1.734(4)
C37 C38 . 1.369(5)
C37 H37 . 0.95
C38 C39 . 1.413(5)
C38 Cl15 . 1.743(4)
C39 C40 . 1.411(5)
C40 C41 . 1.364(5)
C40 Cl16 . 1.748(4)
C41 H41 . 0.95
C42 O3 . 1.250(5)
C42 C43 . 1.405(6)
C42 C45 . 1.533(6)
C43 C44 . 1.391(6)
C43 H43 . 0.95
C44 O4 . 1.259(5)
C44 C46 . 1.535(6)
C45 F9 . 1.295(5)
C45 F8 . 1.324(6)
C45 F7 . 1.344(5)
C46 F210 . 1.273(19)
C46 F11 . 1.304(6)
C46 F12 . 1.310(7)
C46 F211 . 1.32(2)
C46 F10 . 1.336(7)
C46 F212 . 1.39(2)
C77 Cl3 . 1.734(4)
N1 Zn1 . 2.142(3)
N2 Zn2 . 2.163(3)
O1 Zn1 . 2.078(3)
O2 Zn1 . 2.076(3)
O3 Zn2 . 2.082(3)
O4 Zn2 . 2.080(3)
F4 F204 . 0.917(13)
F4 F206 . 1.479(18)
F5 F205 . 1.072(14)
F5 F204 . 1.331(14)
F6 F206 . 1.019(16)
F6 F205 . 1.342(15)
F10 F210 . 0.943(18)
F10 F211 . 1.48(3)
F11 F211 . 0.96(2)
F11 F212 . 1.44(2)
F12 F212 . 1.14(2)
F12 F210 . 1.37(2)
Zn1 O2 2_357 2.076(3)
Zn1 O1 2_357 2.078(3)
Zn1 N1 2_357 2.142(3)
Zn2 O4 2_467 2.080(3)
Zn2 O3 2_467 2.082(3)
Zn2 N2 2_467 2.163(3)
