#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:37:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178574 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/84/4068498.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_4068498
loop_
_publ_author_name
'Kotzen, Natalie'
'Goldberg, Israel'
'Vigalok, Arkadi'
_publ_section_title
;
 Stepwise Boron-to-Zinc C6F5Group Transfer in a Zn−Calixarene
 System
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              929
_journal_paper_doi               10.1021/om800904y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C69 H77 N2 O4 Zn2, C19 H3 B F15, 2.5(C6 H6)'
_chemical_formula_sum            'C103 H95 B F15 N2 O4 Zn2'
_chemical_formula_weight         1851.36
_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_method           SHELXL-97
_cell_angle_alpha                91.4034(17)
_cell_angle_beta                 89.8809(17)
_cell_angle_gamma                110.2429(19)
_cell_formula_units_Z            2
_cell_length_a                   12.2910(5)
_cell_length_b                   17.5055(7)
_cell_length_c                   22.3560(8)
_cell_measurement_reflns_used    17099
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.23
_cell_volume                     4511.6(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54809
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         18461
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+8.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                12777
_reflns_number_total             18461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800904y_si_001.cif
_cod_data_source_block           ar35
_cod_database_code               4068498
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09661(4) 0.82211(3) 0.321776(19) 0.02469(12) Uani 1 1 d . . .
Zn2 Zn 0.19956(4) 0.76269(3) 0.21461(2) 0.02596(13) Uani 1 1 d . . .
O1 O 0.1878(2) 0.74958(15) 0.30230(11) 0.0225(6) Uani 1 1 d . . .
O2 O 0.1146(2) 0.83851(15) 0.23556(11) 0.0219(5) Uani 1 1 d . . .
O3 O 0.0151(2) 0.66476(16) 0.21684(12) 0.0255(6) Uani 1 1 d . . .
O4 O 0.3618(2) 0.87711(16) 0.24168(11) 0.0241(6) Uani 1 1 d . B .
C1 C 0.0228(3) 0.5974(2) 0.33339(19) 0.0271(9) Uani 1 1 d . . .
H1A H -0.0217 0.5460 0.3531 0.033 Uiso 1 1 calc R . .
H1B H 0.0542 0.5826 0.2958 0.033 Uiso 1 1 calc R . .
C2 C 0.1243(3) 0.6447(2) 0.37390(17) 0.0243(8) Uani 1 1 d . . .
C3 C 0.1408(4) 0.6175(2) 0.42972(18) 0.0269(8) Uani 1 1 d . . .
H3 H 0.0834 0.5700 0.4444 0.032 Uiso 1 1 calc R . .
C4 C 0.2387(4) 0.6571(2) 0.46537(18) 0.0275(9) Uani 1 1 d . . .
C5 C 0.3227(4) 0.7252(2) 0.44161(17) 0.0259(8) Uani 1 1 d . . .
H5 H 0.3912 0.7521 0.4642 0.031 Uiso 1 1 calc R . .
C6 C 0.3096(3) 0.7551(2) 0.38582(17) 0.0228(8) Uani 1 1 d . . .
C7 C 0.2085(3) 0.7159(2) 0.35298(16) 0.0227(8) Uani 1 1 d . . .
C8 C 0.4037(3) 0.8277(2) 0.35965(17) 0.0228(8) Uani 1 1 d . . .
H8A H 0.4712 0.8450 0.3873 0.027 Uiso 1 1 calc R . .
H8B H 0.4293 0.8104 0.3213 0.027 Uiso 1 1 calc R . .
C9 C 0.3660(3) 0.9002(2) 0.34878(17) 0.0232(8) Uani 1 1 d . . .
C10 C 0.3523(3) 0.9480(2) 0.39733(17) 0.0227(8) Uani 1 1 d . . .
H10 H 0.3682 0.9345 0.4365 0.027 Uiso 1 1 calc R . .
C11 C 0.3161(3) 1.0149(2) 0.39060(17) 0.0241(8) Uani 1 1 d . . .
C12 C 0.2862(3) 1.0297(2) 0.33300(17) 0.0246(8) Uani 1 1 d . . .
H12 H 0.2562 1.0723 0.3276 0.030 Uiso 1 1 calc R . .
C13 C 0.2985(3) 0.9841(2) 0.28303(17) 0.0235(8) Uani 1 1 d . . .
C14 C 0.3424(3) 0.9217(2) 0.29177(16) 0.0226(8) Uani 1 1 d . . .
C15 C 0.2615(3) 1.0024(2) 0.22192(17) 0.0248(8) Uani 1 1 d . . .
H15A H 0.2954 0.9761 0.1910 0.030 Uiso 1 1 calc R . .
H15B H 0.2943 1.0620 0.2162 0.030 Uiso 1 1 calc R . .
C16 C 0.1310(3) 0.9743(2) 0.21190(16) 0.0223(8) Uani 1 1 d . . .
C17 C 0.0758(3) 1.0281(2) 0.19657(16) 0.0238(8) Uani 1 1 d . . .
H17 H 0.1203 1.0845 0.1949 0.029 Uiso 1 1 calc R . .
C18 C -0.0427(3) 1.0028(2) 0.18346(17) 0.0247(8) Uani 1 1 d . . .
C19 C -0.1045(3) 0.9185(2) 0.18362(16) 0.0239(8) Uani 1 1 d . . .
H19 H -0.1845 0.8992 0.1731 0.029 Uiso 1 1 calc R . .
C20 C -0.0530(3) 0.8624(2) 0.19857(16) 0.0227(8) Uani 1 1 d . . .
C21 C 0.0647(3) 0.8916(2) 0.21518(16) 0.0220(8) Uani 1 1 d . . .
C22 C -0.1160(3) 0.7708(2) 0.19212(17) 0.0257(8) Uani 1 1 d . . .
H22A H -0.1946 0.7611 0.1759 0.031 Uiso 1 1 calc R . .
H22B H -0.0743 0.7485 0.1624 0.031 Uiso 1 1 calc R . .
C23 C -0.1276(3) 0.7236(2) 0.24911(17) 0.0228(8) Uani 1 1 d . . .
C24 C -0.2089(3) 0.7261(2) 0.29176(18) 0.0263(8) Uani 1 1 d . . .
H24 H -0.2564 0.7577 0.2843 0.032 Uiso 1 1 calc R . .
C25 C -0.2236(3) 0.6839(2) 0.34544(18) 0.0266(8) Uani 1 1 d . . .
C26 C -0.1451(3) 0.6454(2) 0.35791(18) 0.0274(9) Uani 1 1 d . . .
H26 H -0.1490 0.6208 0.3956 0.033 Uiso 1 1 calc R . .
C27 C -0.0610(3) 0.6413(2) 0.31739(18) 0.0258(8) Uani 1 1 d . . .
C28 C -0.0588(3) 0.6766(2) 0.26153(17) 0.0243(8) Uani 1 1 d . . .
C29 C 0.2537(4) 0.6294(3) 0.52845(19) 0.0349(10) Uani 1 1 d . . .
C30 C 0.3748(6) 0.6192(5) 0.5333(3) 0.079(2) Uani 1 1 d . . .
H30A H 0.3837 0.5996 0.5730 0.119 Uiso 1 1 calc R . .
H30B H 0.4361 0.6718 0.5271 0.119 Uiso 1 1 calc R . .
H30C H 0.3805 0.5797 0.5026 0.119 Uiso 1 1 calc R . .
C31 C 0.1692(7) 0.5483(4) 0.5427(3) 0.085(3) Uani 1 1 d . . .
H31A H 0.1815 0.5353 0.5839 0.128 Uiso 1 1 calc R . .
H31B H 0.1800 0.5071 0.5152 0.128 Uiso 1 1 calc R . .
H31C H 0.0902 0.5490 0.5383 0.128 Uiso 1 1 calc R . .
C32 C 0.2549(7) 0.6945(4) 0.5735(3) 0.076(2) Uani 1 1 d . . .
H32A H 0.1797 0.7024 0.5729 0.114 Uiso 1 1 calc R . .
H32B H 0.3163 0.7456 0.5636 0.114 Uiso 1 1 calc R . .
H32C H 0.2694 0.6781 0.6135 0.114 Uiso 1 1 calc R . .
C33 C 0.3122(4) 1.0688(2) 0.44495(18) 0.0281(9) Uani 1 1 d . . .
C34 C 0.2859(5) 1.1439(3) 0.4268(2) 0.0442(12) Uani 1 1 d . . .
H34A H 0.3444 1.1750 0.3984 0.066 Uiso 1 1 calc R . .
H34B H 0.2872 1.1781 0.4624 0.066 Uiso 1 1 calc R . .
H34C H 0.2090 1.1271 0.4079 0.066 Uiso 1 1 calc R . .
C35 C 0.2190(6) 1.0212(3) 0.4885(2) 0.0564(16) Uani 1 1 d . . .
H35A H 0.2201 1.0554 0.5240 0.085 Uiso 1 1 calc R . .
H35B H 0.2342 0.9723 0.5004 0.085 Uiso 1 1 calc R . .
H35C H 0.1428 1.0053 0.4690 0.085 Uiso 1 1 calc R . .
C36 C 0.4311(5) 1.0980(3) 0.4758(3) 0.0540(15) Uani 1 1 d . . .
H36A H 0.4905 1.1278 0.4473 0.081 Uiso 1 1 calc R . .
H36B H 0.4487 1.0509 0.4898 0.081 Uiso 1 1 calc R . .
H36C H 0.4304 1.1339 0.5100 0.081 Uiso 1 1 calc R . .
C37 C -0.0990(4) 1.0654(3) 0.16757(18) 0.0285(9) Uani 1 1 d . . .
C38 C -0.0744(4) 1.1316(3) 0.21719(19) 0.0331(9) Uani 1 1 d . . .
H38A H -0.1071 1.1728 0.2057 0.050 Uiso 1 1 calc R . .
H38B H 0.0096 1.1572 0.2230 0.050 Uiso 1 1 calc R . .
H38C H -0.1098 1.1069 0.2546 0.050 Uiso 1 1 calc R . .
C39 C -0.0457(4) 1.1065(3) 0.10934(19) 0.0345(10) Uani 1 1 d . . .
H39A H -0.0604 1.0653 0.0770 0.052 Uiso 1 1 calc R . .
H39B H 0.0381 1.1335 0.1148 0.052 Uiso 1 1 calc R . .
H39C H -0.0807 1.1470 0.0990 0.052 Uiso 1 1 calc R . .
C40 C -0.2296(4) 1.0264(3) 0.1592(2) 0.0399(11) Uani 1 1 d . . .
H40A H -0.2462 0.9870 0.1255 0.060 Uiso 1 1 calc R . .
H40B H -0.2626 1.0686 0.1508 0.060 Uiso 1 1 calc R . .
H40C H -0.2640 0.9984 0.1957 0.060 Uiso 1 1 calc R . .
C41 C -0.3241(4) 0.6809(3) 0.3868(2) 0.0353(10) Uani 1 1 d . . .
C42 C -0.3201(5) 0.7672(3) 0.4040(3) 0.0537(14) Uani 1 1 d . . .
H42A H -0.3860 0.7640 0.4298 0.081 Uiso 1 1 calc R . .
H42B H -0.3241 0.7964 0.3677 0.081 Uiso 1 1 calc R . .
H42C H -0.2475 0.7962 0.4255 0.081 Uiso 1 1 calc R . .
C43 C -0.4391(5) 0.6408(4) 0.3517(3) 0.0635(17) Uani 1 1 d . . .
H43A H -0.4488 0.5841 0.3415 0.095 Uiso 1 1 calc R . .
H43B H -0.4371 0.6706 0.3149 0.095 Uiso 1 1 calc R . .
H43C H -0.5042 0.6426 0.3764 0.095 Uiso 1 1 calc R . .
C44 C -0.3239(7) 0.6352(5) 0.4432(3) 0.083(2) Uani 1 1 d . . .
H44A H -0.3302 0.5792 0.4327 0.125 Uiso 1 1 calc R . .
H44B H -0.3900 0.6346 0.4681 0.125 Uiso 1 1 calc R . .
H44C H -0.2516 0.6622 0.4654 0.125 Uiso 1 1 calc R . .
C45 C -0.0455(4) 0.6014(2) 0.17292(18) 0.0286(9) Uani 1 1 d . . .
H45A H 0.0035 0.6066 0.1370 0.034 Uiso 1 1 calc R . .
H45B H -0.1182 0.6092 0.1606 0.034 Uiso 1 1 calc R . .
C46 C -0.0740(4) 0.5171(3) 0.19714(19) 0.0317(9) Uani 1 1 d . . .
C47 C -0.1768(4) 0.4810(3) 0.2292(2) 0.0353(10) Uani 1 1 d . . .
H47 H -0.2300 0.5092 0.2346 0.042 Uiso 1 1 calc R . .
C48 C -0.2010(4) 0.4048(3) 0.2530(2) 0.0450(12) Uani 1 1 d . . .
H48 H -0.2710 0.3805 0.2744 0.054 Uiso 1 1 calc R . .
C49 C -0.1235(5) 0.3638(3) 0.2458(3) 0.0526(14) Uani 1 1 d . . .
H49 H -0.1393 0.3121 0.2631 0.063 Uiso 1 1 calc R . .
C50 C -0.0229(5) 0.3982(3) 0.2133(3) 0.0499(13) Uani 1 1 d . . .
H50 H 0.0292 0.3694 0.2073 0.060 Uiso 1 1 calc R . .
C51 C 0.0014(4) 0.4748(3) 0.1898(2) 0.0405(11) Uani 1 1 d . . .
H51 H 0.0712 0.4985 0.1682 0.049 Uiso 1 1 calc R . .
C52 C 0.4754(3) 0.9172(2) 0.21637(16) 0.0312(9) Uani 1 1 d D . .
H52A H 0.5342 0.9274 0.2486 0.037 Uiso 1 1 calc R A 1
H52B H 0.4786 0.9708 0.2015 0.037 Uiso 1 1 calc R A 1
C53A C 0.5066(7) 0.8713(4) 0.1669(2) 0.031(2) Uiso 0.50 1 d PGD B 1
C54A C 0.5031(7) 0.8923(4) 0.1076(3) 0.045(2) Uiso 0.50 1 d PG B 1
H54A H 0.4808 0.9374 0.0980 0.054 Uiso 0.50 1 calc PR B 1
C55A C 0.5322(7) 0.8473(5) 0.0622(2) 0.052(3) Uiso 0.50 1 d PG B 1
H55A H 0.5298 0.8616 0.0216 0.062 Uiso 0.50 1 calc PR B 1
C56A C 0.5647(7) 0.7812(4) 0.0762(3) 0.050(3) Uiso 0.50 1 d PG B 1
H56A H 0.5846 0.7505 0.0451 0.060 Uiso 0.50 1 calc PR B 1
C57A C 0.5682(7) 0.7602(4) 0.1355(3) 0.048(2) Uiso 0.50 1 d PG B 1
H57A H 0.5905 0.7151 0.1450 0.057 Uiso 0.50 1 calc PR B 1
C58A C 0.5392(7) 0.8052(4) 0.1809(2) 0.040(2) Uiso 0.50 1 d PG B 1
H58A H 0.5416 0.7909 0.2214 0.047 Uiso 0.50 1 calc PR B 1
C53B C 0.5026(6) 0.8558(3) 0.1752(2) 0.027(2) Uiso 0.50 1 d PGD B 2
C54B C 0.5009(6) 0.8643(3) 0.1136(2) 0.032(2) Uiso 0.50 1 d PG B 2
H54B H 0.4773 0.9058 0.0974 0.038 Uiso 0.50 1 calc PR B 2
C55B C 0.5337(5) 0.8120(4) 0.07572(17) 0.0299(18) Uiso 0.50 1 d PG B 2
H55B H 0.5325 0.8179 0.0336 0.036 Uiso 0.50 1 calc PR B 2
C56B C 0.5682(5) 0.7513(3) 0.0994(2) 0.0283(18) Uiso 0.50 1 d PG B 2
H56B H 0.5906 0.7156 0.0735 0.034 Uiso 0.50 1 calc PR B 2
C57B C 0.5699(5) 0.7428(3) 0.1610(2) 0.0267(17) Uiso 0.50 1 d PG B 2
H57B H 0.5934 0.7012 0.1772 0.032 Uiso 0.50 1 calc PR B 2
C58B C 0.5371(6) 0.7950(3) 0.19894(17) 0.0228(17) Uiso 0.50 1 d PG B 2
H58B H 0.5382 0.7892 0.2410 0.027 Uiso 0.50 1 calc PR B 2
N59 N 0.2035(3) 0.7723(2) 0.12246(15) 0.0329(8) Uani 1 1 d . . .
C60 C 0.1739(4) 0.8277(3) 0.0920(2) 0.0419(11) Uani 1 1 d . . .
H60 H 0.1449 0.8641 0.1134 0.050 Uiso 1 1 calc R . .
C61 C 0.1846(5) 0.8332(4) 0.0302(2) 0.0595(16) Uani 1 1 d . . .
H61 H 0.1646 0.8733 0.0095 0.071 Uiso 1 1 calc R . .
C62 C 0.2250(6) 0.7790(5) -0.0007(2) 0.0675(19) Uani 1 1 d . . .
H62 H 0.2335 0.7814 -0.0430 0.081 Uiso 1 1 calc R . .
C63 C 0.2528(5) 0.7212(4) 0.0307(2) 0.0546(15) Uani 1 1 d . . .
H63 H 0.2797 0.6832 0.0101 0.066 Uiso 1 1 calc R . .
C64 C 0.2416(4) 0.7188(3) 0.09252(19) 0.0365(10) Uani 1 1 d . . .
C65 C 0.2698(3) 0.6592(3) 0.1299(2) 0.0345(10) Uani 1 1 d . . .
C66 C 0.2962(4) 0.5941(3) 0.1067(2) 0.0435(12) Uani 1 1 d . . .
H66 H 0.2984 0.5860 0.0646 0.052 Uiso 1 1 calc R . .
C67 C 0.3192(4) 0.5411(3) 0.1444(2) 0.0447(12) Uani 1 1 d . . .
H67 H 0.3356 0.4954 0.1286 0.054 Uiso 1 1 calc R . .
C68 C 0.3184(4) 0.5546(3) 0.2059(2) 0.0403(11) Uani 1 1 d . . .
H68 H 0.3366 0.5196 0.2329 0.048 Uiso 1 1 calc R . .
C69 C 0.2904(4) 0.6206(3) 0.2266(2) 0.0363(10) Uani 1 1 d . . .
H69 H 0.2884 0.6300 0.2686 0.044 Uiso 1 1 calc R . .
N70 N 0.2660(3) 0.6718(2) 0.18968(15) 0.0298(8) Uani 1 1 d . . .
C71 C 0.0357(4) 0.8495(3) 0.3954(2) 0.0365(10) Uani 1 1 d . . .
H71A H 0.0478 0.9079 0.3968 0.055 Uiso 1 1 calc R . .
H71B H 0.0757 0.8363 0.4293 0.055 Uiso 1 1 calc R . .
H71C H -0.0475 0.8184 0.3975 0.055 Uiso 1 1 calc R . .
B72 B 0.3690(4) 0.2955(3) 0.1478(2) 0.0308(10) Uani 1 1 d . . .
C73 C 0.2661(4) 0.3060(3) 0.1894(2) 0.0379(10) Uani 1 1 d . . .
H73A H 0.2114 0.2521 0.1993 0.057 Uiso 1 1 calc R . .
H73B H 0.2252 0.3360 0.1677 0.057 Uiso 1 1 calc R . .
H73C H 0.2997 0.3361 0.2264 0.057 Uiso 1 1 calc R . .
C74 C 0.3002(4) 0.2422(3) 0.08806(19) 0.0357(10) Uani 1 1 d . . .
C75 C 0.2374(4) 0.2740(3) 0.0511(2) 0.0397(11) Uani 1 1 d . . .
C76 C 0.1645(4) 0.2320(4) 0.0055(2) 0.0477(13) Uani 1 1 d . . .
C77 C 0.1503(5) 0.1505(4) -0.0050(2) 0.0561(16) Uani 1 1 d . . .
C78 C 0.2102(5) 0.1159(3) 0.0295(2) 0.0549(15) Uani 1 1 d . . .
C79 C 0.2818(5) 0.1604(3) 0.0750(2) 0.0443(12) Uani 1 1 d . . .
C80 C 0.4638(4) 0.3858(3) 0.12983(19) 0.0296(9) Uani 1 1 d . . .
C81 C 0.5078(3) 0.4105(3) 0.07370(18) 0.0275(9) Uani 1 1 d . . .
C82 C 0.5877(3) 0.4866(3) 0.06148(18) 0.0291(9) Uani 1 1 d . . .
C83 C 0.6278(4) 0.5434(3) 0.1071(2) 0.0335(10) Uani 1 1 d . . .
C84 C 0.5897(4) 0.5228(3) 0.1637(2) 0.0340(10) Uani 1 1 d . . .
C85 C 0.5130(4) 0.4453(3) 0.17431(18) 0.0309(9) Uani 1 1 d . . .
C86 C 0.4518(4) 0.2523(3) 0.18109(19) 0.0317(9) Uani 1 1 d . . .
C87 C 0.5467(4) 0.2426(3) 0.15179(18) 0.0329(9) Uani 1 1 d . . .
C88 C 0.6260(4) 0.2143(3) 0.1772(2) 0.0377(10) Uani 1 1 d . . .
C89 C 0.6157(4) 0.1932(3) 0.2367(2) 0.0339(10) Uani 1 1 d . . .
C90 C 0.5249(4) 0.2010(3) 0.26820(18) 0.0310(9) Uani 1 1 d . . .
C91 C 0.4456(4) 0.2293(3) 0.24078(18) 0.0309(9) Uani 1 1 d . . .
F1 F 0.2456(2) 0.35366(18) 0.05891(12) 0.0455(7) Uani 1 1 d . . .
F2 F 0.1055(3) 0.2679(2) -0.02774(13) 0.0626(9) Uani 1 1 d . . .
F3 F 0.0760(3) 0.1079(2) -0.04811(13) 0.0809(13) Uani 1 1 d . . .
F4 F 0.1965(4) 0.0365(2) 0.02012(15) 0.0900(14) Uani 1 1 d . . .
F5 F 0.3354(3) 0.11898(17) 0.10695(12) 0.0575(9) Uani 1 1 d . . .
F6 F 0.4747(2) 0.35995(14) 0.02507(10) 0.0323(5) Uani 1 1 d . . .
F7 F 0.6253(2) 0.50502(15) 0.00518(11) 0.0351(6) Uani 1 1 d . . .
F8 F 0.7042(2) 0.61841(16) 0.09597(13) 0.0444(7) Uani 1 1 d . . .
F9 F 0.6288(2) 0.57748(17) 0.20957(12) 0.0456(7) Uani 1 1 d . . .
F10 F 0.4851(2) 0.42904(17) 0.23256(10) 0.0398(6) Uani 1 1 d . . .
F11 F 0.5632(2) 0.26139(17) 0.09308(11) 0.0424(6) Uani 1 1 d . . .
F12 F 0.7170(3) 0.20874(18) 0.14525(13) 0.0502(7) Uani 1 1 d . . .
F13 F 0.6935(2) 0.16675(18) 0.26272(13) 0.0480(7) Uani 1 1 d . . .
F14 F 0.5148(2) 0.18320(17) 0.32654(11) 0.0413(6) Uani 1 1 d . . .
F15 F 0.3579(2) 0.23308(17) 0.27605(11) 0.0395(6) Uani 1 1 d . . .
C92 C 0.7428(5) -0.0293(4) 0.3342(3) 0.0570(15) Uani 1 1 d . . .
H92 H 0.6885 -0.0765 0.3158 0.068 Uiso 1 1 calc R . .
C93 C 0.8551(5) -0.0244(4) 0.3396(2) 0.0557(14) Uani 1 1 d . . .
H93 H 0.8787 -0.0675 0.3248 0.067 Uiso 1 1 calc R . .
C94 C 0.9331(6) 0.0422(4) 0.3663(3) 0.0644(17) Uani 1 1 d . . .
H94 H 1.0117 0.0459 0.3700 0.077 Uiso 1 1 calc R . .
C95 C 0.8994(7) 0.1046(4) 0.3881(3) 0.071(2) Uani 1 1 d . . .
H95 H 0.9541 0.1508 0.4075 0.086 Uiso 1 1 calc R . .
C96 C 0.7847(7) 0.0995(4) 0.3816(3) 0.0685(18) Uani 1 1 d . . .
H96 H 0.7606 0.1427 0.3957 0.082 Uiso 1 1 calc R . .
C97 C 0.7059(5) 0.0307(4) 0.3542(3) 0.0611(16) Uani 1 1 d . . .
H97 H 0.6270 0.0260 0.3496 0.073 Uiso 1 1 calc R . .
C98 C 0.3344(6) 0.4325(3) 0.3868(3) 0.0584(15) Uani 1 1 d . . .
H98 H 0.4104 0.4641 0.4001 0.070 Uiso 1 1 calc R . .
C99 C 0.2561(6) 0.4698(4) 0.3745(3) 0.0651(17) Uani 1 1 d . . .
H99 H 0.2775 0.5272 0.3798 0.078 Uiso 1 1 calc R . .
C100 C 0.1485(6) 0.4254(4) 0.3548(3) 0.0710(18) Uani 1 1 d . . .
H100 H 0.0951 0.4519 0.3458 0.085 Uiso 1 1 calc R . .
C101 C 0.1146(6) 0.3405(4) 0.3475(3) 0.0623(16) Uani 1 1 d . . .
H101 H 0.0385 0.3092 0.3342 0.075 Uiso 1 1 calc R . .
C102 C 0.1942(6) 0.3036(3) 0.3601(3) 0.0556(14) Uani 1 1 d . . .
H102 H 0.1733 0.2462 0.3550 0.067 Uiso 1 1 calc R . .
C103 C 0.3028(5) 0.3491(3) 0.3798(3) 0.0568(14) Uani 1 1 d . . .
H103 H 0.3570 0.3232 0.3888 0.068 Uiso 1 1 calc R . .
C104 C 0.9939(8) 0.4332(6) 0.0322(4) 0.095(3) Uani 1 1 d . . .
H104 H 0.9882 0.3867 0.0548 0.114 Uiso 1 1 calc R . .
C105 C 0.9119(7) 0.4726(6) 0.0400(3) 0.086(2) Uani 1 1 d . . .
H105 H 0.8514 0.4530 0.0683 0.103 Uiso 1 1 calc R . .
C106 C 1.0806(7) 0.4622(6) -0.0076(4) 0.082(2) Uani 1 1 d . . .
H106 H 1.1366 0.4364 -0.0126 0.099 Uiso 1 1 calc R . .
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'
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'
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'
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
C71 Zn1 O2 146.68(17) .
C71 Zn1 O1 132.80(17) .
O2 Zn1 O1 80.51(10) .
C71 Zn1 Zn2 172.78(15) .
O2 Zn1 Zn2 40.47(7) .
O1 Zn1 Zn2 40.08(7) .
O1 Zn2 O2 80.08(10) .
O1 Zn2 N59 177.16(13) .
O2 Zn2 N59 99.52(12) .
O1 Zn2 N70 100.92(12) .
O2 Zn2 N70 172.11(12) .
N59 Zn2 N70 79.09(14) .
O1 Zn2 O3 82.18(10) .
O2 Zn2 O3 83.15(10) .
N59 Zn2 O3 94.98(12) .
N70 Zn2 O3 89.21(12) .
O1 Zn2 O4 82.44(10) .
O2 Zn2 O4 82.36(10) .
N59 Zn2 O4 100.31(12) .
N70 Zn2 O4 105.53(11) .
O3 Zn2 O4 160.44(9) .
O1 Zn2 Zn1 40.70(7) .
O2 Zn2 Zn1 39.43(7) .
N59 Zn2 Zn1 138.72(10) .
N70 Zn2 Zn1 140.68(10) .
O3 Zn2 Zn1 78.88(7) .
O4 Zn2 Zn1 81.58(6) .
C7 O1 Zn2 151.1(2) .
C7 O1 Zn1 109.6(2) .
Zn2 O1 Zn1 99.21(11) .
C21 O2 Zn1 113.1(2) .
C21 O2 Zn2 146.7(2) .
Zn1 O2 Zn2 100.10(11) .
C28 O3 C45 112.8(3) .
C28 O3 Zn2 115.6(2) .
C45 O3 Zn2 130.4(2) .
C14 O4 C52 111.2(3) .
C14 O4 Zn2 113.5(2) .
C52 O4 Zn2 135.03(19) .
C2 C1 C27 116.0(3) .
C2 C1 H1A 108.3 .
C27 C1 H1A 108.3 .
C2 C1 H1B 108.3 .
C27 C1 H1B 108.3 .
H1A C1 H1B 107.4 .
C3 C2 C7 118.3(3) .
C3 C2 C1 122.2(4) .
C7 C2 C1 119.3(3) .
C2 C3 C4 122.7(4) .
C2 C3 H3 118.7 .
C4 C3 H3 118.7 .
C5 C4 C3 117.0(4) .
C5 C4 C29 120.4(4) .
C3 C4 C29 122.5(4) .
C4 C5 C6 122.3(4) .
C4 C5 H5 118.8 .
C6 C5 H5 118.8 .
C7 C6 C5 118.7(4) .
C7 C6 C8 119.6(3) .
C5 C6 C8 121.7(3) .
O1 C7 C6 119.6(3) .
O1 C7 C2 119.6(3) .
C6 C7 C2 120.7(3) .
C9 C8 C6 114.0(3) .
C9 C8 H8A 108.7 .
C6 C8 H8A 108.7 .
C9 C8 H8B 108.7 .
C6 C8 H8B 108.7 .
H8A C8 H8B 107.6 .
C14 C9 C10 117.3(4) .
C14 C9 C8 122.9(3) .
C10 C9 C8 119.7(3) .
C11 C10 C9 122.7(3) .
C11 C10 H10 118.6 .
C9 C10 H10 118.6 .
C12 C11 C10 117.1(4) .
C12 C11 C33 122.8(4) .
C10 C11 C33 120.1(3) .
C11 C12 C13 122.4(4) .
C11 C12 H12 118.8 .
C13 C12 H12 118.8 .
C14 C13 C12 118.0(3) .
C14 C13 C15 122.5(4) .
C12 C13 C15 119.5(4) .
C13 C14 C9 122.1(4) .
C13 C14 O4 119.5(3) .
C9 C14 O4 118.4(3) .
C13 C15 C16 114.8(3) .
C13 C15 H15A 108.6 .
C16 C15 H15A 108.6 .
C13 C15 H15B 108.6 .
C16 C15 H15B 108.6 .
H15A C15 H15B 107.5 .
C17 C16 C21 118.4(3) .
C17 C16 C15 121.8(3) .
C21 C16 C15 119.7(3) .
C16 C17 C18 122.7(4) .
C16 C17 H17 118.7 .
C18 C17 H17 118.7 .
C17 C18 C19 116.9(3) .
C17 C18 C37 120.2(4) .
C19 C18 C37 122.9(3) .
C20 C19 C18 122.4(3) .
C20 C19 H19 118.8 .
C18 C19 H19 118.8 .
C19 C20 C21 118.3(4) .
C19 C20 C22 122.4(3) .
C21 C20 C22 119.0(3) .
O2 C21 C16 119.6(3) .
O2 C21 C20 119.4(3) .
C16 C21 C20 121.0(3) .
C23 C22 C20 115.5(3) .
C23 C22 H22A 108.4 .
C20 C22 H22A 108.4 .
C23 C22 H22B 108.4 .
C20 C22 H22B 108.4 .
H22A C22 H22B 107.5 .
C24 C23 C28 117.3(4) .
C24 C23 C22 120.0(3) .
C28 C23 C22 122.7(4) .
C23 C24 C25 122.6(4) .
C23 C24 H24 118.7 .
C25 C24 H24 118.7 .
C26 C25 C24 117.2(4) .
C26 C25 C41 122.9(4) .
C24 C25 C41 119.9(4) .
C25 C26 C27 122.7(4) .
C25 C26 H26 118.7 .
C27 C26 H26 118.7 .
C26 C27 C28 117.5(4) .
C26 C27 C1 120.4(4) .
C28 C27 C1 122.1(4) .
C23 C28 C27 121.9(4) .
C23 C28 O3 119.1(3) .
C27 C28 O3 119.0(3) .
C31 C29 C32 113.1(5) .
C31 C29 C4 113.6(4) .
C32 C29 C4 109.6(4) .
C31 C29 C30 104.6(5) .
C32 C29 C30 106.2(5) .
C4 C29 C30 109.1(4) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C29 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 C35 108.3(4) .
C34 C33 C36 107.7(4) .
C35 C33 C36 110.1(4) .
C34 C33 C11 111.7(3) .
C35 C33 C11 110.2(3) .
C36 C33 C11 108.7(4) .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C33 C36 H36A 109.5 .
C33 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C33 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C40 C37 C18 112.0(3) .
C40 C37 C39 109.0(4) .
C18 C37 C39 108.9(3) .
C40 C37 C38 108.8(4) .
C18 C37 C38 110.0(3) .
C39 C37 C38 108.1(4) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C44 C41 C25 112.5(4) .
C44 C41 C42 108.9(5) .
C25 C41 C42 110.6(4) .
C44 C41 C43 110.5(5) .
C25 C41 C43 108.3(4) .
C42 C41 C43 105.8(4) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O3 C45 C46 112.2(3) .
O3 C45 H45A 109.2 .
C46 C45 H45A 109.2 .
O3 C45 H45B 109.2 .
C46 C45 H45B 109.2 .
H45A C45 H45B 107.9 .
C51 C46 C47 118.7(4) .
C51 C46 C45 120.9(4) .
C47 C46 C45 120.4(4) .
C48 C47 C46 120.3(4) .
C48 C47 H47 119.8 .
C46 C47 H47 119.8 .
C47 C48 C49 120.1(5) .
C47 C48 H48 120.0 .
C49 C48 H48 120.0 .
C48 C49 C50 120.0(5) .
C48 C49 H49 120.0 .
C50 C49 H49 120.0 .
C51 C50 C49 119.7(5) .
C51 C50 H50 120.1 .
C49 C50 H50 120.1 .
C46 C51 C50 121.1(5) .
C46 C51 H51 119.4 .
C50 C51 H51 119.4 .
O4 C52 C53A 114.8(4) .
O4 C52 C53B 107.7(4) .
C53A C52 C53B 12.2(4) .
O4 C52 H52A 108.6 .
C53A C52 H52A 108.6 .
C53B C52 H52A 103.1 .
O4 C52 H52B 108.6 .
C53A C52 H52B 108.6 .
C53B C52 H52B 120.8 .
H52A C52 H52B 107.6 .
C54A C53A C58A 120.0 .
C54A C53A C52 121.6(5) .
C58A C53A C52 118.4(5) .
C55A C54A C53A 120.0 .
C55A C54A H54A 120.0 .
C53A C54A H54A 120.0 .
C54A C55A C56A 120.0 .
C54A C55A H55A 120.0 .
C56A C55A H55A 120.0 .
C57A C56A C55A 120.0 .
C57A C56A H56A 120.0 .
C55A C56A H56A 120.0 .
C58A C57A C56A 120.0 .
C58A C57A H57A 120.0 .
C56A C57A H57A 120.0 .
C57A C58A C53A 120.0 .
C57A C58A H58A 120.0 .
C53A C58A H58A 120.0 .
C54B C53B C58B 120.0 .
C54B C53B C52 119.5(4) .
C58B C53B C52 120.4(4) .
C53B C54B C55B 120.0 .
C53B C54B H54B 120.0 .
C55B C54B H54B 120.0 .
C54B C55B C56B 120.0 .
C54B C55B H55B 120.0 .
C56B C55B H55B 120.0 .
C57B C56B C55B 120.0 .
C57B C56B H56B 120.0 .
C55B C56B H56B 120.0 .
C56B C57B C58B 120.0 .
C56B C57B H57B 120.0 .
C58B C57B H57B 120.0 .
C57B C58B C53B 120.0 .
C57B C58B H58B 120.0 .
C53B C58B H58B 120.0 .
C60 N59 C64 119.6(4) .
C60 N59 Zn2 125.2(3) .
C64 N59 Zn2 115.2(3) .
N59 C60 C61 121.9(5) .
N59 C60 H60 119.1 .
C61 C60 H60 119.1 .
C62 C61 C60 118.6(5) .
C62 C61 H61 120.7 .
C60 C61 H61 120.7 .
C63 C62 C61 119.1(5) .
C63 C62 H62 120.5 .
C61 C62 H62 120.5 .
C62 C63 C64 120.0(5) .
C62 C63 H63 120.0 .
C64 C63 H63 120.0 .
N59 C64 C63 120.7(5) .
N59 C64 C65 115.6(4) .
C63 C64 C65 123.7(4) .
N70 C65 C66 121.0(5) .
N70 C65 C64 115.3(4) .
C66 C65 C64 123.7(4) .
C67 C66 C65 119.9(5) .
C67 C66 H66 120.0 .
C65 C66 H66 120.0 .
C66 C67 C68 119.6(4) .
C66 C67 H67 120.2 .
C68 C67 H67 120.2 .
C69 C68 C67 117.9(5) .
C69 C68 H68 121.0 .
C67 C68 H68 121.0 .
N70 C69 C68 122.5(4) .
N70 C69 H69 118.8 .
C68 C69 H69 118.8 .
C69 N70 C65 119.0(4) .
C69 N70 Zn2 126.1(3) .
C65 N70 Zn2 114.3(3) .
Zn1 C71 H71A 109.5 .
Zn1 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
Zn1 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
C73 B72 C86 114.5(4) .
C73 B72 C74 104.4(4) .
C86 B72 C74 112.5(4) .
C73 B72 C80 111.0(4) .
C86 B72 C80 102.5(3) .
C74 B72 C80 112.2(3) .
B72 C73 H73A 109.5 .
B72 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
B72 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C75 C74 C79 112.7(4) .
C75 C74 B72 120.1(4) .
C79 C74 B72 126.3(4) .
F1 C75 C76 115.0(5) .
F1 C75 C74 119.6(4) .
C76 C75 C74 125.4(5) .
F2 C76 C75 121.3(5) .
F2 C76 C77 120.0(4) .
C75 C76 C77 118.7(5) .
F3 C77 C78 122.0(6) .
F3 C77 C76 119.3(6) .
C78 C77 C76 118.7(4) .
F4 C78 C77 119.3(5) .
F4 C78 C79 120.1(6) .
C77 C78 C79 120.6(5) .
F5 C79 C78 115.2(5) .
F5 C79 C74 120.9(4) .
C78 C79 C74 123.9(5) .
C81 C80 C85 112.3(4) .
C81 C80 B72 127.4(4) .
C85 C80 B72 120.3(4) .
F6 C81 C80 121.1(4) .
F6 C81 C82 114.1(3) .
C80 C81 C82 124.8(4) .
F7 C82 C83 120.1(4) .
F7 C82 C81 120.4(4) .
C83 C82 C81 119.5(4) .
F8 C83 C84 120.7(4) .
F8 C83 C82 120.5(4) .
C84 C83 C82 118.9(4) .
F9 C84 C83 120.0(4) .
F9 C84 C85 120.2(4) .
C83 C84 C85 119.8(4) .
F10 C85 C84 115.5(4) .
F10 C85 C80 119.9(4) .
C84 C85 C80 124.6(4) .
C87 C86 C91 112.1(4) .
C87 C86 B72 120.9(4) .
C91 C86 B72 126.6(4) .
F11 C87 C88 115.9(4) .
F11 C87 C86 118.9(4) .
C88 C87 C86 125.2(4) .
F12 C88 C87 120.8(4) .
F12 C88 C89 119.3(4) .
C87 C88 C89 119.9(4) .
F13 C89 C90 121.0(4) .
F13 C89 C88 120.8(4) .
C90 C89 C88 118.2(4) .
F14 C90 C89 119.3(4) .
F14 C90 C91 120.3(4) .
C89 C90 C91 120.3(4) .
F15 C91 C90 115.2(4) .
F15 C91 C86 120.6(4) .
C90 C91 C86 124.2(4) .
C97 C92 C93 122.2(6) .
C97 C92 H92 118.9 .
C93 C92 H92 118.9 .
C94 C93 C92 119.5(6) .
C94 C93 H93 120.2 .
C92 C93 H93 120.2 .
C93 C94 C95 120.5(6) .
C93 C94 H94 119.8 .
C95 C94 H94 119.8 .
C94 C95 C96 119.5(6) .
C94 C95 H95 120.3 .
C96 C95 H95 120.3 .
C97 C96 C95 119.2(6) .
C97 C96 H96 120.4 .
C95 C96 H96 120.4 .
C92 C97 C96 119.1(6) .
C92 C97 H97 120.5 .
C96 C97 H97 120.5 .
C99 C98 C103 119.9(6) .
C99 C98 H98 120.0 .
C103 C98 H98 120.0 .
C100 C99 C98 120.2(6) .
C100 C99 H99 119.9 .
C98 C99 H99 119.9 .
C99 C100 C101 120.8(6) .
C99 C100 H100 119.6 .
C101 C100 H100 119.6 .
C102 C101 C100 118.6(6) .
C102 C101 H101 120.7 .
C100 C101 H101 120.7 .
C103 C102 C101 120.2(5) .
C103 C102 H102 119.9 .
C101 C102 H102 119.9 .
C102 C103 C98 120.3(5) .
C102 C103 H103 119.8 .
C98 C103 H103 119.8 .
C106 C104 C105 119.5(9) .
C106 C104 H104 120.2 .
C105 C104 H104 120.2 .
C106 C105 C104 120.1(8) 2_765
C106 C105 H105 119.9 2_765
C104 C105 H105 119.9 .
C105 C106 C104 120.3(8) 2_765
C105 C106 H106 119.8 2_765
C104 C106 H106 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C71 1.925(4) .
Zn1 O2 1.957(3) .
Zn1 O1 2.004(3) .
Zn1 Zn2 3.0329(6) .
Zn2 O1 1.978(3) .
Zn2 O2 2.000(3) .
Zn2 N59 2.070(4) .
Zn2 N70 2.089(4) .
Zn2 O3 2.323(3) .
Zn2 O4 2.353(3) .
O1 C7 1.354(4) .
O2 C21 1.365(5) .
O3 C28 1.408(5) .
O3 C45 1.459(4) .
O4 C14 1.416(5) .
O4 C52 1.449(5) .
C1 C2 1.522(5) .
C1 C27 1.531(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.387(5) .
C2 C7 1.406(6) .
C3 C4 1.401(6) .
C3 H3 0.9500 .
C4 C5 1.395(6) .
C4 C29 1.534(6) .
C5 C6 1.395(5) .
C5 H5 0.9500 .
C6 C7 1.394(5) .
C6 C8 1.520(5) .
C8 C9 1.519(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.397(5) .
C9 C10 1.400(5) .
C10 C11 1.400(6) .
C10 H10 0.9500 .
C11 C12 1.395(5) .
C11 C33 1.532(6) .
C12 C13 1.395(6) .
C12 H12 0.9500 .
C13 C14 1.394(6) .
C13 C15 1.517(5) .
C15 C16 1.521(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.387(5) .
C16 C21 1.398(5) .
C17 C18 1.397(5) .
C17 H17 0.9500 .
C18 C19 1.407(6) .
C18 C37 1.535(6) .
C19 C20 1.387(5) .
C19 H19 0.9500 .
C20 C21 1.404(5) .
C20 C22 1.524(5) .
C22 C23 1.514(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.390(5) .
C23 C28 1.402(5) .
C24 C25 1.403(6) .
C24 H24 0.9500 .
C25 C26 1.386(6) .
C25 C41 1.529(6) .
C26 C27 1.393(6) .
C26 H26 0.9500 .
C27 C28 1.403(6) .
C29 C31 1.481(7) .
C29 C32 1.498(8) .
C29 C30 1.564(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.523(6) .
C33 C35 1.526(6) .
C33 C36 1.530(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C40 1.521(6) .
C37 C39 1.535(6) .
C37 C38 1.536(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C44 1.509(7) .
C41 C42 1.533(7) .
C41 C43 1.549(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.508(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C51 1.381(6) .
C46 C47 1.406(6) .
C47 C48 1.383(7) .
C47 H47 0.9500 .
C48 C49 1.384(8) .
C48 H48 0.9500 .
C49 C50 1.386(8) .
C49 H49 0.9500 .
C50 C51 1.386(7) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53A 1.478(3) .
C52 C53B 1.521(3) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53A C54A 1.3900 .
C53A C58A 1.3900 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A H55A 0.9500 .
C56A C57A 1.3900 .
C56A H56A 0.9500 .
C57A C58A 1.3900 .
C57A H57A 0.9500 .
C58A H58A 0.9500 .
C53B C54B 1.3900 .
C53B C58B 1.3900 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B H55B 0.9500 .
C56B C57B 1.3900 .
C56B H56B 0.9500 .
C57B C58B 1.3900 .
C57B H57B 0.9500 .
C58B H58B 0.9500 .
N59 C60 1.347(6) .
N59 C64 1.347(6) .
C60 C61 1.391(7) .
C60 H60 0.9500 .
C61 C62 1.385(8) .
C61 H61 0.9500 .
C62 C63 1.381(9) .
C62 H62 0.9500 .
C63 C64 1.388(7) .
C63 H63 0.9500 .
C64 C65 1.484(7) .
C65 N70 1.353(5) .
C65 C66 1.377(6) .
C66 C67 1.367(8) .
C66 H66 0.9500 .
C67 C68 1.390(7) .
C67 H67 0.9500 .
C68 C69 1.384(6) .
C68 H68 0.9500 .
C69 N70 1.341(6) .
C69 H69 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
B72 C73 1.627(7) .
B72 C86 1.652(7) .
B72 C74 1.663(6) .
B72 C80 1.664(6) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.382(7) .
C74 C79 1.394(7) .
C75 F1 1.370(6) .
C75 C76 1.377(6) .
C76 F2 1.347(6) .
C76 C77 1.390(9) .
C77 F3 1.348(6) .
C77 C78 1.356(9) .
C78 F4 1.352(7) .
C78 C79 1.380(7) .
C79 F5 1.352(6) .
C80 C81 1.385(6) .
C80 C85 1.399(6) .
C81 F6 1.355(4) .
C81 C82 1.387(6) .
C82 F7 1.348(5) .
C82 C83 1.373(6) .
C83 F8 1.353(5) .
C83 C84 1.361(6) .
C84 F9 1.355(5) .
C84 C85 1.383(6) .
C85 F10 1.358(5) .
C86 C87 1.395(6) .
C86 C91 1.398(6) .
C87 F11 1.359(5) .
C87 C88 1.367(6) .
C88 F12 1.356(5) .
C88 C89 1.383(6) .
C89 F13 1.337(5) .
C89 C90 1.363(6) .
C90 F14 1.344(5) .
C90 C91 1.387(6) .
C91 F15 1.354(5) .
C92 C97 1.346(9) .
C92 C93 1.359(8) .
C92 H92 0.9500 .
C93 C94 1.353(9) .
C93 H93 0.9500 .
C94 C95 1.373(10) .
C94 H94 0.9500 .
C95 C96 1.389(10) .
C95 H95 0.9500 .
C96 C97 1.387(9) .
C96 H96 0.9500 .
C97 H97 0.9500 .
C98 C99 1.369(8) .
C98 C103 1.381(8) .
C98 H98 0.9500 .
C99 C100 1.349(9) .
C99 H99 0.9500 .
C100 C101 1.403(9) .
C100 H100 0.9500 .
C101 C102 1.379(8) .
C101 H101 0.9500 .
C102 C103 1.364(8) .
C102 H102 0.9500 .
C103 H103 0.9500 .
C104 C106 1.352(12) .
C104 C105 1.412(12) .
C104 H104 0.9500 .
C105 C106 1.343(12) 2_765
C105 H105 0.9500 .
C106 C105 1.343(12) 2_765
C106 H106 0.9500 .
