#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:17:09 +0100 (vie 25 de mar de 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051639.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_7051639
loop_
_publ_author_name
'Tidmarsh, Ian S.'
'Taylor, Brian F.'
'Hardie, Michaele J.'
'Russo, Luca'
'Clegg, William'
'Ward, Michael D.'
_publ_section_title
;
 Further investigations into tetrahedral M4L6 cage complexes containing
 guest anions: new structures and NMR spectroscopic studies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              366
_journal_paper_doi               10.1039/b816864d
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C192 H144 B8 F32 N36 Zn4'
_chemical_formula_weight         3911.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.8865(6)
_cell_length_b                   19.8865(6)
_cell_length_c                   48.236(3)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.01
_cell_measurement_theta_min      2.41
_cell_volume                     16520.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            55589
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5988
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      2.524
_refine_ls_R_factor_all          0.2118
_refine_ls_R_factor_gt           0.1872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4858
_refine_ls_wR_factor_ref         0.5105
_reflns_number_gt                3137
_reflns_number_total             4820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816864d.txt
_cod_data_source_block           mjh_shef2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        16520.2(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7051639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.56077(15) 0.57710(13) 0.12462(4) 0.0657(11) Uani 0.50 1 d P . 1
N11X N 0.6415(6) 0.6521(6) 0.0939(2) 0.082(5) Uiso 0.50 1 d PGD . 1
C12X C 0.6113(4) 0.6789(6) 0.0734(2) 0.066(5) Uiso 0.50 1 d PGDU . 1
C13X C 0.6602(6) 0.7311(7) 0.0536(2) 0.063(5) Uiso 0.50 1 d PGDU . 1
H13X H 0.6395 0.7494 0.0396 0.075 Uiso 0.50 1 calc PR . 1
C14X C 0.7392(6) 0.7567(7) 0.0541(2) 0.073(6) Uiso 0.50 1 d PGDU . 1
H14X H 0.7726 0.7924 0.0406 0.088 Uiso 0.50 1 calc PR . 1
C15X C 0.7694(4) 0.7299(8) 0.0746(3) 0.077(6) Uiso 0.50 1 d PGDU . 1
H15X H 0.8235 0.7474 0.0749 0.092 Uiso 0.50 1 calc PR . 1
C16X C 0.7206(7) 0.6777(8) 0.0944(3) 0.081(6) Uiso 0.50 1 d PGDU . 1
H16X H 0.7412 0.6594 0.1084 0.098 Uiso 0.50 1 calc PR . 1
N12X N 0.4062(7) 0.5804(12) 0.0918(4) 0.096(11) Uiso 0.50 1 d PGDU . 1
C1X C 0.4002(5) 0.6129(12) 0.0663(4) 0.086(10) Uiso 0.50 1 d PGDU . 1
H1X H 0.3537 0.6066 0.0584 0.104 Uiso 0.50 1 calc PR . 1
C2X C 0.4759(8) 0.6565(10) 0.0549(3) 0.048(6) Uiso 0.50 1 d PGDU . 1
H2X H 0.4889 0.6845 0.0379 0.057 Uiso 0.50 1 calc PR . 1
C2'X C 0.5287(5) 0.6509(11) 0.0733(3) 0.062(8) Uiso 0.50 1 d PGDU . 1
N1X N 0.4856(9) 0.6039(10) 0.0960(3) 0.064(6) Uiso 0.50 1 d PGDU . 1
N21X N 0.6451(7) 0.5650(7) 0.1502(2) 0.080(5) Uiso 0.50 1 d PGD . 1
C22X C 0.6837(7) 0.6226(6) 0.1700(3) 0.074(6) Uiso 0.50 1 d PGDU . 1
C23X C 0.7375(8) 0.6194(7) 0.1875(3) 0.108(8) Uiso 0.50 1 d PGDU . 1
H23X H 0.7639 0.6587 0.2010 0.129 Uiso 0.50 1 calc PR . 1
C24X C 0.7528(8) 0.5586(9) 0.1852(3) 0.086(6) Uiso 0.50 1 d PGDU . 1
H24X H 0.7896 0.5564 0.1972 0.103 Uiso 0.50 1 calc PR . 1
C25X C 0.7142(9) 0.5010(7) 0.1654(3) 0.108(8) Uiso 0.50 1 d PGDU . 1
H25X H 0.7246 0.4595 0.1639 0.130 Uiso 0.50 1 calc PR . 1
C26X C 0.6604(9) 0.5042(7) 0.1479(3) 0.101(8) Uiso 0.50 1 d PGDU . 1
H26X H 0.6340 0.4649 0.1344 0.121 Uiso 0.50 1 calc PR . 1
N13X N 0.6038(7) 0.7517(8) 0.1576(2) 0.045(6) Uiso 0.50 1 d PGDU . 1
C3X C 0.6585(9) 0.7944(7) 0.1787(3) 0.099(9) Uiso 0.50 1 d PGDU . 1
H3X H 0.6692 0.8431 0.1860 0.119 Uiso 0.50 1 calc PR . 1
C4X C 0.6945(6) 0.7513(8) 0.1870(2) 0.077(6) Uiso 0.50 1 d PGDU . 1
H4X H 0.7335 0.7662 0.2008 0.092 Uiso 0.50 1 calc PR . 1
C4'X C 0.6619(9) 0.6821(8) 0.1710(3) 0.073(6) Uiso 0.50 1 d PGDU . 1
N3X N 0.6059(7) 0.6824(7) 0.1529(2) 0.069(5) Uiso 0.50 1 d PGDU . 1
Zn2 Zn 0.3333(16) 0.667(4) 0.04433(8) 0.0576(13) Uani 0.50 3 d SPG . 2
N11Y N 0.4407(5) 0.7284(6) 0.0219(2) 0.059(4) Uiso 0.50 1 d PGD . 2
C12Y C 0.5025(7) 0.7230(5) 0.03277(18) 0.067(5) Uiso 0.50 1 d PGDU . 2
C13Y C 0.5764(6) 0.7673(7) 0.0216(2) 0.073(6) Uiso 0.50 1 d PGDU . 2
H13Y H 0.6186 0.7636 0.0291 0.088 Uiso 0.50 1 calc PR . 2
C14Y C 0.5885(6) 0.8171(7) -0.0004(3) 0.084(6) Uiso 0.50 1 d PGDU . 2
H14Y H 0.6390 0.8475 -0.0081 0.101 Uiso 0.50 1 calc PR . 2
C15Y C 0.5267(8) 0.8226(7) -0.0113(2) 0.097(7) Uiso 0.50 1 d PGDU . 2
H15Y H 0.5350 0.8566 -0.0264 0.117 Uiso 0.50 1 calc PR . 2
C16Y C 0.4528(7) 0.7783(8) -0.0002(2) 0.086(7) Uiso 0.50 1 d PGDU . 2
H16Y H 0.4106 0.7820 -0.0076 0.103 Uiso 0.50 1 calc PR . 2
N12Y N 0.4097(7) 0.5853(8) 0.0890(3) 0.038(6) Uiso 0.50 1 d PGDU . 2
N1Y N 0.4133(7) 0.6347(9) 0.0671(3) 0.055(5) Uiso 0.50 1 d PGDU . 2
C2Y C 0.4891(9) 0.6702(10) 0.0556(3) 0.072(9) Uiso 0.50 1 d PGDU . 2
C2'Y C 0.5324(6) 0.6428(11) 0.0703(4) 0.071(9) Uiso 0.50 1 d PGDU . 2
H2'Y H 0.5850 0.6570 0.0670 0.085 Uiso 0.50 1 calc PR . 2
C1Y C 0.4834(8) 0.5904(10) 0.0910(3) 0.087(10) Uiso 0.50 1 d PGDU . 2
H1Y H 0.4974 0.5634 0.1039 0.104 Uiso 0.50 1 calc PR . 2
N21Y N 0.7212(7) 0.8567(7) 0.2313(2) 0.072(5) Uiso 0.50 1 d PGD . 2
C22Y C 0.7254(6) 0.7969(7) 0.21798(18) 0.073(6) Uiso 0.50 1 d PGDU . 2
C23Y C 0.7671(9) 0.7654(8) 0.2298(3) 0.099(7) Uiso 0.50 1 d PGDU . 2
H23Y H 0.7700 0.7245 0.2207 0.119 Uiso 0.50 1 calc PR . 2
C24Y C 0.8046(9) 0.7935(10) 0.2550(3) 0.098(7) Uiso 0.50 1 d PGDU . 2
H24Y H 0.8332 0.7719 0.2632 0.118 Uiso 0.50 1 calc PR . 2
C25Y C 0.8005(9) 0.8532(9) 0.2684(2) 0.113(8) Uiso 0.50 1 d PGDU . 2
H25Y H 0.8261 0.8725 0.2856 0.136 Uiso 0.50 1 calc PR . 2
C26Y C 0.7587(9) 0.8848(8) 0.2565(3) 0.114(9) Uiso 0.50 1 d PGDU . 2
H26Y H 0.7559 0.9257 0.2657 0.137 Uiso 0.50 1 calc PR . 2
N13Y N 0.6050(10) 0.7597(11) 0.1560(3) 0.095(11) Uiso 0.50 1 d PGDU . 2
N3Y N 0.6379(9) 0.7976(8) 0.1815(3) 0.066(5) Uiso 0.50 1 d PGDU . 2
C4Y C 0.6834(8) 0.7667(9) 0.1922(2) 0.074(6) Uiso 0.50 1 d PGDU . 2
C4'Y C 0.6786(10) 0.7098(9) 0.1733(3) 0.072(6) Uiso 0.50 1 d PGDU . 2
H4'Y H 0.7035 0.6798 0.1753 0.087 Uiso 0.50 1 calc PR . 2
C3Y C 0.6302(10) 0.7054(10) 0.1510(3) 0.078(7) Uiso 0.50 1 d PGDU . 2
H3Y H 0.6169 0.6720 0.1354 0.093 Uiso 0.50 1 calc PR . 2
C126 C 0.3490(6) 0.5412(5) 0.1081(2) 0.073(3) Uani 1 1 d D . .
H12A H 0.3156 0.5650 0.1082 0.087 Uiso 1 1 calc R . 1
H12B H 0.3693 0.5451 0.1271 0.087 Uiso 1 1 calc R . 1
C132 C 0.5555(6) 0.7705(6) 0.1420(2) 0.071(3) Uani 1 1 d D . .
H13A H 0.5331 0.7934 0.1546 0.085 Uiso 1 1 calc R . 1
H13B H 0.5118 0.7216 0.1346 0.085 Uiso 1 1 calc R . 1
C141 C 0.3154(6) 0.4221(6) 0.0783(2) 0.070(3) Uani 1 1 d . . .
H141 H 0.3591 0.4547 0.0671 0.084 Uiso 1 1 calc R . .
C142 C 0.2979(5) 0.4535(5) 0.1005(2) 0.058(3) Uani 1 1 d . . .
C143 C 0.2326(6) 0.4056(6) 0.11744(18) 0.058(3) Uani 1 1 d . . .
C144 C 0.1904(6) 0.3304(5) 0.11206(19) 0.063(3) Uani 1 1 d . . .
H144 H 0.1483 0.2994 0.1241 0.076 Uiso 1 1 calc R . .
C145 C 0.2040(5) 0.2932(5) 0.08933(18) 0.055(2) Uani 1 1 d . . .
C146 C 0.2704(5) 0.3430(5) 0.0718(2) 0.059(3) Uani 1 1 d . . .
C151 C 0.1253(7) 0.1016(6) 0.0528(3) 0.081(3) Uani 1 1 d . . .
H151 H 0.0821 0.0691 0.0642 0.098 Uiso 1 1 calc R . .
C152 C 0.1414(7) 0.0716(7) 0.0300(2) 0.080(3) Uani 1 1 d . . .
H152 H 0.1083 0.0183 0.0256 0.096 Uiso 1 1 calc R . .
C153 C 0.2059(8) 0.1173(7) 0.0128(3) 0.088(4) Uani 1 1 d . . .
H153 H 0.2170 0.0947 -0.0026 0.106 Uiso 1 1 calc R . .
C154 C 0.2521(8) 0.1947(7) 0.0185(2) 0.095(4) Uani 1 1 d . . .
H154 H 0.2943 0.2259 0.0065 0.114 Uiso 1 1 calc R . .
C155 C 0.2380(6) 0.2305(6) 0.0428(2) 0.066(3) Uani 1 1 d . . .
C156 C 0.1740(6) 0.1830(6) 0.0598(2) 0.063(3) Uani 1 1 d . . .
C161 C 0.1604(6) 0.2173(6) 0.0831(2) 0.067(3) Uani 1 1 d . . .
H161 H 0.1184 0.1853 0.0950 0.081 Uiso 1 1 calc R . .
C162 C 0.2843(4) 0.3100(3) 0.04839(11) 0.073(3) Uani 1 1 d . . .
H162 H 0.3255 0.3418 0.0361 0.088 Uiso 1 1 calc R . .
F11 F 0.3501(4) 0.7384(3) 0.15519(11) 0.145(3) Uani 1 1 d RDU . .
F12 F 0.3333(4) 0.6667(3) 0.13802(11) 0.130(5) Uani 1 3 d SRDU . .
B13 B 0.3333(4) 0.6667(3) 0.16667(11) 0.087(5) Uani 2.00 6 d SPRDU . .
F21 F 1.0000(4) 1.0000(3) 0.15227(11) 0.169(6) Uani 1 3 d SRDU . .
F22 F 0.9375(4) 0.9333(3) 0.11318(11) 0.187(5) Uani 1 1 d RDU . .
B23 B 1.0000(4) 1.0000(3) 0.12365(11) 0.160(11) Uani 1 3 d SRDU . .
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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
N11X Zn1 N21X 96.8(5) . . ?
N11X Zn1 N3X 87.8(5) . . ?
N21X Zn1 N3X 78.0(4) . . ?
N11X Zn1 N1X 76.7(4) . . ?
N21X Zn1 N1X 172.8(5) . . ?
N3X Zn1 N1X 98.6(6) . . ?
N11X Zn1 C3X 169.5(10) . 14_455 ?
N21X Zn1 C3X 84.5(9) . 14_455 ?
N3X Zn1 C3X 102.7(9) . 14_455 ?
N1X Zn1 C3X 102.5(9) . 14_455 ?
C12X N11X C16X 120.0 . . ?
C12X N11X Zn1 116.1(6) . . ?
C16X N11X Zn1 123.8(6) . . ?
C13X C12X N11X 120.0 . . ?
C13X C12X C2'X 121.2(9) . . ?
N11X C12X C2'X 118.8(9) . . ?
C14X C13X C12X 120.0 . . ?
C14X C13X H13X 120.0 . . ?
C12X C13X H13X 120.0 . . ?
C13X C14X C15X 120.0 . . ?
C13X C14X H14X 120.0 . . ?
C15X C14X H14X 120.0 . . ?
C16X C15X C14X 120.0 . . ?
C16X C15X H15X 120.0 . . ?
C14X C15X H15X 120.0 . . ?
C15X C16X N11X 120.0 . . ?
C15X C16X H16X 120.0 . . ?
N11X C16X H16X 120.0 . . ?
C126 N12X C1X 123.9(15) . . ?
C126 N12X N1X 128.0(15) . . ?
C1X N12X N1X 108.0 . . ?
N12X C1X C2X 108.0 . . ?
N12X C1X H1X 126.0 . . ?
C2X C1X H1X 126.0 . . ?
C1X C2X C2'X 108.0 . . ?
C1X C2X H2X 126.0 . . ?
C2'X C2X H2X 126.0 . . ?
N1X C2'X C2X 108.0 . . ?
N1X C2'X C12X 116.3(11) . . ?
C2X C2'X C12X 135.7(11) . . ?
C2'X N1X N12X 108.0 . . ?
C2'X N1X Zn1 111.8(9) . . ?
N12X N1X Zn1 139.5(9) . . ?
C22X N21X C26X 120.0 . . ?
C22X N21X Zn1 115.7(7) . . ?
C26X N21X Zn1 124.3(7) . . ?
N21X C22X C23X 120.0 . . ?
N21X C22X C4'X 115.5(10) . . ?
C23X C22X C4'X 124.5(10) . . ?
C22X C23X C24X 120.0 . . ?
C22X C23X H23X 120.0 . . ?
C24X C23X H23X 120.0 . . ?
C25X C24X C23X 120.0 . . ?
C25X C24X H24X 120.0 . . ?
C23X C24X H24X 120.0 . . ?
C24X C25X C26X 120.0 . . ?
C24X C25X H25X 120.0 . . ?
C26X C25X H25X 120.0 . . ?
C25X C26X N21X 120.0 . . ?
C25X C26X H26X 120.0 . . ?
N21X C26X H26X 120.0 . . ?
C132 N13X C3X 130.3(10) . . ?
C132 N13X N3X 121.6(10) . . ?
C3X N13X N3X 108.0 . . ?
C4X C3X N13X 108.0 . . ?
C4X C3X Zn1 124.2(7) . 15 ?
N13X C3X Zn1 123.2(6) . 15 ?
C4X C3X H3X 126.0 . . ?
N13X C3X H3X 126.0 . . ?
Zn1 C3X H3X 19.2 15 . ?
C3X C4X C4'X 108.0 . . ?
C3X C4X H4X 126.0 . . ?
C4'X C4X H4X 126.0 . . ?
C4X C4'X N3X 108.0 . . ?
C4X C4'X C22X 129.3(11) . . ?
N3X C4'X C22X 122.4(10) . . ?
N13X N3X C4'X 108.0 . . ?
N13X N3X Zn1 143.3(7) . . ?
C4'X N3X Zn1 108.4(7) . . ?
N11Y Zn2 N11Y 96.8(19) . 2_665 ?
N11Y Zn2 N11Y 96.8(12) . 3_565 ?
N11Y Zn2 N11Y 96.8(9) 2_665 3_565 ?
N11Y Zn2 N1Y 88(3) . 2_665 ?
N11Y Zn2 N1Y 77(2) 2_665 2_665 ?
N11Y Zn2 N1Y 172.1(15) 3_565 2_665 ?
N11Y Zn2 N1Y 76.7(6) . . ?
N11Y Zn2 N1Y 172(3) 2_665 . ?
N11Y Zn2 N1Y 88(2) 3_565 . ?
N1Y Zn2 N1Y 98.6(15) 2_665 . ?
N11Y Zn2 N1Y 172(4) . 3_565 ?
N11Y Zn2 N1Y 88.4(15) 2_665 3_565 ?
N11Y Zn2 N1Y 77(2) 3_565 3_565 ?
N1Y Zn2 N1Y 98.6(15) 2_665 3_565 ?
N1Y Zn2 N1Y 99(2) . 3_565 ?
C12Y N11Y C16Y 120.0 . . ?
C12Y N11Y Zn2 115.4(11) . . ?
C16Y N11Y Zn2 124.2(12) . . ?
N11Y C12Y C13Y 120.0 . . ?
N11Y C12Y C2Y 119.6(9) . . ?
C13Y C12Y C2Y 120.4(9) . . ?
C14Y C13Y C12Y 120.0 . . ?
C14Y C13Y H13Y 120.0 . . ?
C12Y C13Y H13Y 120.0 . . ?
C15Y C14Y C13Y 120.0 . . ?
C15Y C14Y H14Y 120.0 . . ?
C13Y C14Y H14Y 120.0 . . ?
C14Y C15Y C16Y 120.0 . . ?
C14Y C15Y H15Y 120.0 . . ?
C16Y C15Y H15Y 120.0 . . ?
C15Y C16Y N11Y 120.0 . . ?
C15Y C16Y H16Y 120.0 . . ?
N11Y C16Y H16Y 120.0 . . ?
N1Y N12Y C1Y 108.0 . . ?
N1Y N12Y C126 130.0(11) . . ?
C1Y N12Y C126 121.9(11) . . ?
C2Y N1Y N12Y 108.0 . . ?
C2Y N1Y Zn2 112.9(12) . . ?
N12Y N1Y Zn2 139.0(13) . . ?
C2'Y C2Y N1Y 108.0 . . ?
C2'Y C2Y C12Y 137.0(11) . . ?
N1Y C2Y C12Y 115.0(11) . . ?
C2Y C2'Y C1Y 108.0 . . ?
C2Y C2'Y H2'Y 126.0 . . ?
C1Y C2'Y H2'Y 126.0 . . ?
C2'Y C1Y N12Y 108.0 . . ?
C2'Y C1Y H1Y 126.0 . . ?
N12Y C1Y H1Y 126.0 . . ?
C22Y N21Y C26Y 120.0 . . ?
N21Y C22Y C23Y 120.0 . . ?
N21Y C22Y C4Y 118.9(10) . . ?
C23Y C22Y C4Y 121.0(10) . . ?
C24Y C23Y C22Y 120.0 . . ?
C24Y C23Y H23Y 120.0 . . ?
C22Y C23Y H23Y 120.0 . . ?
C23Y C24Y C25Y 120.0 . . ?
C23Y C24Y H24Y 120.0 . . ?
C25Y C24Y H24Y 120.0 . . ?
C26Y C25Y C24Y 120.0 . . ?
C26Y C25Y H25Y 120.0 . . ?
C24Y C25Y H25Y 120.0 . . ?
C25Y C26Y N21Y 120.0 . . ?
C25Y C26Y H26Y 120.0 . . ?
N21Y C26Y H26Y 120.0 . . ?
C132 N13Y N3Y 123.5(13) . . ?
C132 N13Y C3Y 128.3(13) . . ?
N3Y N13Y C3Y 108.0 . . ?
C4Y N3Y N13Y 108.0 . . ?
N3Y C4Y C4'Y 108.0 . . ?
N3Y C4Y C22Y 119.4(11) . . ?
C4'Y C4Y C22Y 132.6(11) . . ?
C4Y C4'Y C3Y 108.0 . . ?
C4Y C4'Y H4'Y 126.0 . . ?
C3Y C4'Y H4'Y 126.0 . . ?
C4'Y C3Y N13Y 108.0 . . ?
C4'Y C3Y H3Y 126.0 . . ?
N13Y C3Y H3Y 126.0 . . ?
N12X C126 N12Y 3.1(13) . . ?
N12X C126 C142 114.9(13) . . ?
N12Y C126 C142 114.6(9) . . ?
N12X C126 H12A 108.5 . . ?
N12Y C126 H12A 106.0 . . ?
C142 C126 H12A 108.5 . . ?
N12X C126 H12B 108.5 . . ?
N12Y C126 H12B 111.3 . . ?
C142 C126 H12B 108.5 . . ?
H12A C126 H12B 107.5 . . ?
N13Y C132 N13X 5.2(13) . . ?
N13Y C132 C143 112.0(12) . 2_665 ?
N13X C132 C143 116.3(9) . 2_665 ?
N13Y C132 H13A 107.8 . . ?
N13X C132 H13A 108.2 . . ?
C143 C132 H13A 108.2 2_665 . ?
N13Y C132 H13B 113.1 . . ?
N13X C132 H13B 108.2 . . ?
C143 C132 H13B 108.2 2_665 . ?
H13A C132 H13B 107.4 . . ?
C142 C141 C146 121.4(10) . . ?
C142 C141 H141 119.3 . . ?
C146 C141 H141 119.3 . . ?
C141 C142 C143 120.0(9) . . ?
C141 C142 C126 121.3(9) . . ?
C143 C142 C126 118.7(8) . . ?
C144 C143 C142 119.7(9) . . ?
C144 C143 C132 122.7(9) . 3_565 ?
C142 C143 C132 117.6(8) . 3_565 ?
C143 C144 C145 124.0(9) . . ?
C143 C144 H144 118.0 . . ?
C145 C144 H144 118.0 . . ?
C161 C145 C144 124.9(9) . . ?
C161 C145 C146 119.2(9) . . ?
C144 C145 C146 115.9(8) . . ?
C162 C146 C141 122.8(8) . . ?
C162 C146 C145 118.2(8) . . ?
C141 C146 C145 119.0(9) . . ?
C152 C151 C156 120.3(11) . . ?
C152 C151 H151 119.9 . . ?
C156 C151 H151 119.9 . . ?
C151 C152 C153 122.0(10) . . ?
C151 C152 H152 119.0 . . ?
C153 C152 H152 119.0 . . ?
C154 C153 C152 119.1(11) . . ?
C154 C153 H153 120.5 . . ?
C152 C153 H153 120.5 . . ?
C153 C154 C155 121.5(12) . . ?
C153 C154 H154 119.2 . . ?
C155 C154 H154 119.2 . . ?
C162 C155 C156 120.7(8) . . ?
C162 C155 C154 121.5(10) . . ?
C156 C155 C154 117.7(10) . . ?
C155 C156 C161 117.7(9) . . ?
C155 C156 C151 119.4(10) . . ?
C161 C156 C151 122.9(10) . . ?
C145 C161 C156 123.3(10) . . ?
C145 C161 H161 118.3 . . ?
C156 C161 H161 118.3 . . ?
C146 C162 C155 120.7(7) . . ?
C146 C162 H162 119.6 . . ?
C155 C162 H162 119.6 . . ?
B13 F11 F12 55.8 . . ?
B13 F11 F11 52.8(2) . 14_455 ?
F12 F11 F11 91.8(3) . 14_455 ?
B13 F11 F11 52.8(2) . 15 ?
F12 F11 F11 91.8(3) . 15 ?
F11 F11 F11 82.2(5) 14_455 15 ?
B13 F12 F11 57.3(2) . 3_565 ?
B13 F12 F11 57.3 . . ?
F11 F12 F11 93.6(3) 3_565 . ?
B13 F12 F11 57.3(2) . 2_665 ?
F11 F12 F11 93.6 3_565 2_665 ?
F11 F12 F11 93.6(3) . 2_665 ?
F12 B13 F12 180.0(6) . 13_565 ?
F12 B13 F11 66.82(17) . 3_565 ?
F12 B13 F11 113.2(7) 13_565 3_565 ?
F12 B13 F11 66.8 . . ?
F12 B13 F11 113.2(5) 13_565 . ?
F11 B13 F11 105.5(4) 3_565 . ?
F12 B13 F11 66.82(17) . 2_665 ?
F12 B13 F11 113.2(7) 13_565 2_665 ?
F11 B13 F11 105.52(18) 3_565 2_665 ?
F11 B13 F11 105.5(4) . 2_665 ?
F12 B13 F11 113.2(5) . 13_565 ?
F12 B13 F11 66.8(5) 13_565 13_565 ?
F11 B13 F11 74.5(5) 3_565 13_565 ?
F11 B13 F11 180.0(6) . 13_565 ?
F11 B13 F11 74.5(5) 2_665 13_565 ?
F12 B13 F11 113.2(4) . 14_455 ?
F12 B13 F11 66.8(6) 13_565 14_455 ?
F11 B13 F11 74.5(4) 3_565 14_455 ?
F11 B13 F11 74.5(3) . 14_455 ?
F11 B13 F11 180.0(7) 2_665 14_455 ?
F11 B13 F11 105.5(5) 13_565 14_455 ?
F12 B13 F11 113.2(4) . 15 ?
F12 B13 F11 66.8(6) 13_565 15 ?
F11 B13 F11 180.0(5) 3_565 15 ?
F11 B13 F11 74.5(3) . 15 ?
F11 B13 F11 74.5(4) 2_665 15 ?
F11 B13 F11 105.5(5) 13_565 15 ?
F11 B13 F11 105.5(6) 14_455 15 ?
F21 B23 F22 111.40(16) . 2_765 ?
F21 B23 F22 111.40(16) . 3_675 ?
F22 B23 F22 107.5(2) 2_765 3_675 ?
F21 B23 F22 111.4 . . ?
F22 B23 F22 107.5(4) 2_765 . ?
F22 B23 F22 107.5(4) 3_675 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11X 2.147(9) . ?
Zn1 N21X 2.190(10) . ?
Zn1 N3X 2.273(10) . ?
Zn1 N1X 2.283(12) . ?
Zn1 C3X 2.53(4) 14_455 ?
N11X C12X 1.3900 . ?
N11X C16X 1.3900 . ?
C12X C13X 1.3900 . ?
C12X C2'X 1.448(2) . ?
C13X C14X 1.3900 . ?
C13X H13X 0.9500 . ?
C14X C15X 1.3900 . ?
C14X H14X 0.9500 . ?
C15X C16X 1.3900 . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
N12X C126 1.279(11) . ?
N12X C1X 1.4200 . ?
N12X N1X 1.4200 . ?
C1X C2X 1.4200 . ?
C1X H1X 0.9500 . ?
C2X C2'X 1.4200 . ?
C2X H2X 0.9500 . ?
C2'X N1X 1.4200 . ?
N21X C22X 1.3900 . ?
N21X C26X 1.3900 . ?
C22X C23X 1.3900 . ?
C22X C4'X 1.449(2) . ?
C23X C24X 1.3900 . ?
C23X H23X 0.9500 . ?
C24X C25X 1.3900 . ?
C24X H24X 0.9500 . ?
C25X C26X 1.3900 . ?
C25X H25X 0.9500 . ?
C26X H26X 0.9500 . ?
N13X C132 1.411(11) . ?
N13X C3X 1.4200 . ?
N13X N3X 1.4200 . ?
C3X C4X 1.4200 . ?
C3X Zn1 2.525(11) 15 ?
C3X H3X 0.9500 . ?
C4X C4'X 1.4200 . ?
C4X H4X 0.9500 . ?
C4'X N3X 1.4200 . ?
Zn2 N11Y 2.15(3) . ?
Zn2 N11Y 2.15(4) 2_665 ?
Zn2 N11Y 2.15(6) 3_565 ?
Zn2 N1Y 2.27(7) 2_665 ?
Zn2 N1Y 2.27(3) . ?
Zn2 N1Y 2.27(5) 3_565 ?
N11Y C12Y 1.3900 . ?
N11Y C16Y 1.3900 . ?
C12Y C13Y 1.3900 . ?
C12Y C2Y 1.450(2) . ?
C13Y C14Y 1.3900 . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.3900 . ?
C14Y H14Y 0.9500 . ?
C15Y C16Y 1.3900 . ?
C15Y H15Y 0.9500 . ?
C16Y H16Y 0.9500 . ?
N12Y N1Y 1.4200 . ?
N12Y C1Y 1.4200 . ?
N12Y C126 1.420(12) . ?
N1Y C2Y 1.4200 . ?
C2Y C2'Y 1.4200 . ?
C2'Y C1Y 1.4200 . ?
C2'Y H2'Y 0.9500 . ?
C1Y H1Y 0.9500 . ?
N21Y C22Y 1.3900 . ?
N21Y C26Y 1.3900 . ?
C22Y C23Y 1.3900 . ?
C22Y C4Y 1.448(2) . ?
C23Y C24Y 1.3900 . ?
C23Y H23Y 0.9500 . ?
C24Y C25Y 1.3900 . ?
C24Y H24Y 0.9500 . ?
C25Y C26Y 1.3900 . ?
C25Y H25Y 0.9500 . ?
C26Y H26Y 0.9500 . ?
N13Y C132 1.300(12) . ?
N13Y N3Y 1.4200 . ?
N13Y C3Y 1.4200 . ?
N3Y C4Y 1.4200 . ?
C4Y C4'Y 1.4200 . ?
C4'Y C3Y 1.4200 . ?
C4'Y H4'Y 0.9500 . ?
C3Y H3Y 0.9500 . ?
C126 C142 1.560(13) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C132 C143 1.547(13) 2_665 ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C141 C142 1.369(13) . ?
C141 C146 1.402(13) . ?
C141 H141 0.9500 . ?
C142 C143 1.422(13) . ?
C143 C144 1.324(12) . ?
C143 C132 1.547(13) 3_565 ?
C144 C145 1.423(13) . ?
C144 H144 0.9500 . ?
C145 C161 1.346(13) . ?
C145 C146 1.460(13) . ?
C146 C162 1.401(11) . ?
C151 C152 1.362(15) . ?
C151 C156 1.450(14) . ?
C151 H151 0.9500 . ?
C152 C153 1.415(16) . ?
C152 H152 0.9500 . ?
C153 C154 1.369(15) . ?
C153 H153 0.9500 . ?
C154 C155 1.471(15) . ?
C154 H154 0.9500 . ?
C155 C162 1.401(11) . ?
C155 C156 1.406(14) . ?
C156 C161 1.412(13) . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
F11 B13 1.4057 . ?
F11 F12 1.5349 . ?
F11 F11 1.701(8) 14_455 ?
F11 F11 1.701(8) 15 ?
F12 B13 1.3818 . ?
F12 F11 1.535(9) 3_565 ?
F12 F11 1.535(9) 2_665 ?
B13 F12 1.382(11) 13_565 ?
B13 F11 1.406(9) 3_565 ?
B13 F11 1.406(10) 2_665 ?
B13 F11 1.406(12) 13_565 ?
B13 F11 1.406(7) 14_455 ?
B13 F11 1.406(7) 15 ?
F21 B23 1.3804 . ?
F22 B23 1.3830 . ?
B23 F22 1.383(10) 2_765 ?
B23 F22 1.383(10) 3_675 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21X Zn1 N11X C12X -176.4(7) . . . . ?
N3X Zn1 N11X C12X -98.8(7) . . . . ?
N1X Zn1 N11X C12X 0.7(7) . . . . ?
C3X Zn1 N11X C12X 87(5) 14_455 . . . ?
N21X Zn1 N11X C16X -0.2(6) . . . . ?
N3X Zn1 N11X C16X 77.5(6) . . . . ?
N1X Zn1 N11X C16X 176.9(7) . . . . ?
C3X Zn1 N11X C16X -96(5) 14_455 . . . ?
C16X N11X C12X C13X 0.0 . . . . ?
Zn1 N11X C12X C13X 176.4(8) . . . . ?
C16X N11X C12X C2'X 179.6(12) . . . . ?
Zn1 N11X C12X C2'X -3.9(12) . . . . ?
N11X C12X C13X C14X 0.0 . . . . ?
C2'X C12X C13X C14X -179.6(12) . . . . ?
C12X C13X C14X C15X 0.0 . . . . ?
C13X C14X C15X C16X 0.0 . . . . ?
C14X C15X C16X N11X 0.0 . . . . ?
C12X N11X C16X C15X 0.0 . . . . ?
Zn1 N11X C16X C15X -176.1(8) . . . . ?
C126 N12X C1X C2X 176(2) . . . . ?
N1X N12X C1X C2X 0.0 . . . . ?
N12X C1X C2X C2'X 0.0 . . . . ?
C1X C2X C2'X N1X 0.0 . . . . ?
C1X C2X C2'X C12X 178(2) . . . . ?
C13X C12X C2'X N1X -174.0(10) . . . . ?
N11X C12X C2'X N1X 6.4(17) . . . . ?
C13X C12X C2'X C2X 9(2) . . . . ?
N11X C12X C2'X C2X -171.1(14) . . . . ?
C2X C2'X N1X N12X 0.0 . . . . ?
C12X C2'X N1X N12X -178.2(19) . . . . ?
C2X C2'X N1X Zn1 172.8(13) . . . . ?
C12X C2'X N1X Zn1 -5.4(16) . . . . ?
C126 N12X N1X C2'X -176(2) . . . . ?
C1X N12X N1X C2'X 0.0 . . . . ?
C126 N12X N1X Zn1 15(3) . . . . ?
C1X N12X N1X Zn1 -169.6(18) . . . . ?
N11X Zn1 N1X C2'X 2.6(10) . . . . ?
N21X Zn1 N1X C2'X 27(5) . . . . ?
N3X Zn1 N1X C2'X 88.2(10) . . . . ?
C3X Zn1 N1X C2'X -166.6(13) 14_455 . . . ?
N11X Zn1 N1X N12X 172.0(17) . . . . ?
N21X Zn1 N1X N12X -164(4) . . . . ?
N3X Zn1 N1X N12X -102.4(17) . . . . ?
C3X Zn1 N1X N12X 3(2) 14_455 . . . ?
N11X Zn1 N21X C22X 86.0(7) . . . . ?
N3X Zn1 N21X C22X -0.2(7) . . . . ?
N1X Zn1 N21X C22X 62(5) . . . . ?
C3X Zn1 N21X C22X -104.5(11) 14_455 . . . ?
N11X Zn1 N21X C26X -95.0(6) . . . . ?
N3X Zn1 N21X C26X 178.8(6) . . . . ?
N1X Zn1 N21X C26X -119(5) . . . . ?
C3X Zn1 N21X C26X 74.5(11) 14_455 . . . ?
C26X N21X C22X C23X 0.0 . . . . ?
Zn1 N21X C22X C23X 179.0(8) . . . . ?
C26X N21X C22X C4'X -178.4(10) . . . . ?
Zn1 N21X C22X C4'X 0.6(11) . . . . ?
N21X C22X C23X C24X 0.0 . . . . ?
C4'X C22X C23X C24X 178.3(11) . . . . ?
C22X C23X C24X C25X 0.0 . . . . ?
C23X C24X C25X C26X 0.0 . . . . ?
C24X C25X C26X N21X 0.0 . . . . ?
C22X N21X C26X C25X 0.0 . . . . ?
Zn1 N21X C26X C25X -178.9(9) . . . . ?
C132 N13X C3X C4X -177.4(11) . . . . ?
N3X N13X C3X C4X 0.0 . . . . ?
C132 N13X C3X Zn1 25.8(9) . . . 15 ?
N3X N13X C3X Zn1 -156.8(13) . . . 15 ?
N13X C3X C4X C4'X 0.0 . . . . ?
Zn1 C3X C4X C4'X 156.5(13) 15 . . . ?
C3X C4X C4'X N3X 0.0 . . . . ?
C3X C4X C4'X C22X 174.0(16) . . . . ?
N21X C22X C4'X C4X -174.2(11) . . . . ?
C23X C22X C4'X C4X 7.5(18) . . . . ?
N21X C22X C4'X N3X -0.9(13) . . . . ?
C23X C22X C4'X N3X -179.2(6) . . . . ?
C132 N13X N3X C4'X 177.6(10) . . . . ?
C3X N13X N3X C4'X 0.0 . . . . ?
C132 N13X N3X Zn1 5(2) . . . . ?
C3X N13X N3X Zn1 -172.4(15) . . . . ?
C4X C4'X N3X N13X 0.0 . . . . ?
C22X C4'X N3X N13X -174.5(15) . . . . ?
C4X C4'X N3X Zn1 175.2(9) . . . . ?
C22X C4'X N3X Zn1 0.7(8) . . . . ?
N11X Zn1 N3X N13X 74.7(15) . . . . ?
N21X Zn1 N3X N13X 172.1(16) . . . . ?
N1X Zn1 N3X N13X -1.5(16) . . . . ?
C3X Zn1 N3X N13X -106.4(7) 14_455 . . . ?
N11X Zn1 N3X C4'X -97.6(4) . . . . ?
N21X Zn1 N3X C4'X -0.2(4) . . . . ?
N1X Zn1 N3X C4'X -173.8(5) . . . . ?
C3X Zn1 N3X C4'X 81.2(8) 14_455 . . . ?
N11Y Zn2 N11Y C12Y 171.5(11) 2_665 . . . ?
N11Y Zn2 N11Y C12Y -90.8(9) 3_565 . . . ?
N1Y Zn2 N11Y C12Y 95(2) 2_665 . . . ?
N1Y Zn2 N11Y C12Y -4(2) . . . . ?
N1Y Zn2 N11Y C12Y -57(10) 3_565 . . . ?
N11Y Zn2 N11Y C16Y -1(3) 2_665 . . . ?
N11Y Zn2 N11Y C16Y 96(2) 3_565 . . . ?
N1Y Zn2 N11Y C16Y -77.7(13) 2_665 . . . ?
N1Y Zn2 N11Y C16Y -176.9(7) . . . . ?
N1Y Zn2 N11Y C16Y 130(10) 3_565 . . . ?
C16Y N11Y C12Y C13Y 0.0 . . . . ?
Zn2 N11Y C12Y C13Y -173.1(19) . . . . ?
C16Y N11Y C12Y C2Y -179.3(11) . . . . ?
Zn2 N11Y C12Y C2Y 8(2) . . . . ?
N11Y C12Y C13Y C14Y 0.0 . . . . ?
C2Y C12Y C13Y C14Y 179.2(12) . . . . ?
C12Y C13Y C14Y C15Y 0.0 . . . . ?
C13Y C14Y C15Y C16Y 0.0 . . . . ?
C14Y C15Y C16Y N11Y 0.0 . . . . ?
C12Y N11Y C16Y C15Y 0.0 . . . . ?
Zn2 N11Y C16Y C15Y 172.5(19) . . . . ?
C1Y N12Y N1Y C2Y 0.0 . . . . ?
C126 N12Y N1Y C2Y 175.5(17) . . . . ?
C1Y N12Y N1Y Zn2 175(3) . . . . ?
C126 N12Y N1Y Zn2 -9(3) . . . . ?
N11Y Zn2 N1Y C2Y 0(2) . . . . ?
N11Y Zn2 N1Y C2Y -34(13) 2_665 . . . ?
N11Y Zn2 N1Y C2Y 97.7(16) 3_565 . . . ?
N1Y Zn2 N1Y C2Y -86.0(18) 2_665 . . . ?
N1Y Zn2 N1Y C2Y 173.9(14) 3_565 . . . ?
N11Y Zn2 N1Y N12Y -175.1(16) . . . . ?
N11Y Zn2 N1Y N12Y 151(10) 2_665 . . . ?
N11Y Zn2 N1Y N12Y -77.7(18) 3_565 . . . ?
N1Y Zn2 N1Y N12Y 99(3) 2_665 . . . ?
N1Y Zn2 N1Y N12Y -1(4) 3_565 . . . ?
N12Y N1Y C2Y C2'Y 0.0 . . . . ?
Zn2 N1Y C2Y C2'Y -177(2) . . . . ?
N12Y N1Y C2Y C12Y -179.8(17) . . . . ?
Zn2 N1Y C2Y C12Y 3(2) . . . . ?
N11Y C12Y C2Y C2'Y 172.9(13) . . . . ?
C13Y C12Y C2Y C2'Y -6(2) . . . . ?
N11Y C12Y C2Y N1Y -7.4(16) . . . . ?
C13Y C12Y C2Y N1Y 173.4(9) . . . . ?
N1Y C2Y C2'Y C1Y 0.0 . . . . ?
C12Y C2Y C2'Y C1Y 180(2) . . . . ?
C2Y C2'Y C1Y N12Y 0.0 . . . . ?
N1Y N12Y C1Y C2'Y 0.0 . . . . ?
C126 N12Y C1Y C2'Y -175.9(16) . . . . ?
C26Y N21Y C22Y C23Y 0.0 . . . . ?
C26Y N21Y C22Y C4Y 177.8(10) . . . . ?
N21Y C22Y C23Y C24Y 0.0 . . . . ?
C4Y C22Y C23Y C24Y -177.7(11) . . . . ?
C22Y C23Y C24Y C25Y 0.0 . . . . ?
C23Y C24Y C25Y C26Y 0.0 . . . . ?
C24Y C25Y C26Y N21Y 0.0 . . . . ?
C22Y N21Y C26Y C25Y 0.0 . . . . ?
C132 N13Y N3Y C4Y 174.6(19) . . . . ?
C3Y N13Y N3Y C4Y 0.0 . . . . ?
N13Y N3Y C4Y C4'Y 0.0 . . . . ?
N13Y N3Y C4Y C22Y 178.5(15) . . . . ?
N21Y C22Y C4Y N3Y -1.2(15) . . . . ?
C23Y C22Y C4Y N3Y 176.5(9) . . . . ?
N21Y C22Y C4Y C4'Y 176.8(11) . . . . ?
C23Y C22Y C4Y C4'Y -5.4(17) . . . . ?
N3Y C4Y C4'Y C3Y 0.0 . . . . ?
C22Y C4Y C4'Y C3Y -178.2(17) . . . . ?
C4Y C4'Y C3Y N13Y 0.0 . . . . ?
C132 N13Y C3Y C4'Y -174(2) . . . . ?
N3Y N13Y C3Y C4'Y 0.0 . . . . ?
C1X N12X C126 N12Y -3(30) . . . . ?
N1X N12X C126 N12Y 172(32) . . . . ?
C1X N12X C126 C142 83.6(17) . . . . ?
N1X N12X C126 C142 -101.2(19) . . . . ?
N1Y N12Y C126 N12X -166(32) . . . . ?
C1Y N12Y C126 N12X 9(30) . . . . ?
N1Y N12Y C126 C142 99.0(15) . . . . ?
C1Y N12Y C126 C142 -86.1(14) . . . . ?
N3Y N13Y C132 N13X -114(12) . . . . ?
C3Y N13Y C132 N13X 59(11) . . . . ?
N3Y N13Y C132 C143 100.4(14) . . . 2_665 ?
C3Y N13Y C132 C143 -86.1(16) . . . 2_665 ?
C3X N13X C132 N13Y 43(12) . . . . ?
N3X N13X C132 N13Y -134(13) . . . . ?
C3X N13X C132 C143 79.2(9) . . . 2_665 ?
N3X N13X C132 C143 -97.8(13) . . . 2_665 ?
C146 C141 C142 C143 -0.2(15) . . . . ?
C146 C141 C142 C126 178.8(9) . . . . ?
N12X C126 C142 C141 1.4(17) . . . . ?
N12Y C126 C142 C141 4.9(15) . . . . ?
N12X C126 C142 C143 -179.6(13) . . . . ?
N12Y C126 C142 C143 -176.1(10) . . . . ?
C141 C142 C143 C144 1.8(14) . . . . ?
C126 C142 C143 C144 -177.2(9) . . . . ?
C141 C142 C143 C132 -179.1(9) . . . 3_565 ?
C126 C142 C143 C132 1.9(13) . . . 3_565 ?
C142 C143 C144 C145 -2.4(15) . . . . ?
C132 C143 C144 C145 178.5(9) 3_565 . . . ?
C143 C144 C145 C161 -178.1(10) . . . . ?
C143 C144 C145 C146 1.4(14) . . . . ?
C142 C141 C146 C162 176.4(9) . . . . ?
C142 C141 C146 C145 -0.7(15) . . . . ?
C161 C145 C146 C162 2.5(13) . . . . ?
C144 C145 C146 C162 -177.1(8) . . . . ?
C161 C145 C146 C141 179.8(9) . . . . ?
C144 C145 C146 C141 0.2(13) . . . . ?
C156 C151 C152 C153 1.1(17) . . . . ?
C151 C152 C153 C154 -2.3(18) . . . . ?
C152 C153 C154 C155 2.4(19) . . . . ?
C153 C154 C155 C162 -178.6(10) . . . . ?
C153 C154 C155 C156 -1.5(17) . . . . ?
C162 C155 C156 C161 -2.9(13) . . . . ?
C154 C155 C156 C161 180.0(9) . . . . ?
C162 C155 C156 C151 177.5(8) . . . . ?
C154 C155 C156 C151 0.3(14) . . . . ?
C152 C151 C156 C155 -0.2(15) . . . . ?
C152 C151 C156 C161 -179.8(10) . . . . ?
C144 C145 C161 C156 177.6(9) . . . . ?
C146 C145 C161 C156 -2.0(14) . . . . ?
C155 C156 C161 C145 2.1(14) . . . . ?
C151 C156 C161 C145 -178.2(9) . . . . ?
C141 C146 C162 C155 179.6(9) . . . . ?
C145 C146 C162 C155 -3.3(12) . . . . ?
C156 C155 C162 C146 3.5(12) . . . . ?
C154 C155 C162 C146 -179.4(9) . . . . ?
F11 F11 F12 B13 41.1(3) 14_455 . . . ?
F11 F11 F12 B13 -41.2(3) 15 . . . ?
B13 F11 F12 F11 -46.9(3) . . . 3_565 ?
F11 F11 F12 F11 -5.8(3) 14_455 . . 3_565 ?
F11 F11 F12 F11 -88.1(3) 15 . . 3_565 ?
B13 F11 F12 F11 46.9(3) . . . 2_665 ?
F11 F11 F12 F11 88.1(3) 14_455 . . 2_665 ?
F11 F11 F12 F11 5.8(3) 15 . . 2_665 ?
F11 F12 B13 F12 165(100) 3_565 . . 13_565 ?
F11 F12 B13 F12 45(100) . . . 13_565 ?
F11 F12 B13 F12 -75(100) 2_665 . . 13_565 ?
F11 F12 B13 F11 -120.0(5) . . . 3_565 ?
F11 F12 B13 F11 120.0(5) 2_665 . . 3_565 ?
F11 F12 B13 F11 120.0(5) 3_565 . . . ?
F11 F12 B13 F11 -120.0(5) 2_665 . . . ?
F11 F12 B13 F11 -120.0(5) 3_565 . . 2_665 ?
F11 F12 B13 F11 120.0(5) . . . 2_665 ?
F11 F12 B13 F11 -60.0(3) 3_565 . . 13_565 ?
F11 F12 B13 F11 180.0(6) . . . 13_565 ?
F11 F12 B13 F11 60.0(3) 2_665 . . 13_565 ?
F11 F12 B13 F11 60.0(3) 3_565 . . 14_455 ?
F11 F12 B13 F11 -60.0(3) . . . 14_455 ?
F11 F12 B13 F11 180.0(5) 2_665 . . 14_455 ?
F11 F12 B13 F11 180.0(5) 3_565 . . 15 ?
F11 F12 B13 F11 60.0(3) . . . 15 ?
F11 F12 B13 F11 -60.0(3) 2_665 . . 15 ?
F11 F11 B13 F12 -124.3(4) 14_455 . . . ?
F11 F11 B13 F12 124.3(4) 15 . . . ?
F12 F11 B13 F12 180.0(6) . . . 13_565 ?
F11 F11 B13 F12 55.7(7) 14_455 . . 13_565 ?
F11 F11 B13 F12 -55.7(7) 15 . . 13_565 ?
F12 F11 B13 F11 55.7(3) . . . 3_565 ?
F11 F11 B13 F11 -68.6(5) 14_455 . . 3_565 ?
F11 F11 B13 F11 180.0(5) 15 . . 3_565 ?
F12 F11 B13 F11 -55.7(3) . . . 2_665 ?
F11 F11 B13 F11 180.0(5) 14_455 . . 2_665 ?
F11 F11 B13 F11 68.6(5) 15 . . 2_665 ?
F12 F11 B13 F11 -157(100) . . . 13_565 ?
F11 F11 B13 F11 78(100) 14_455 . . 13_565 ?
F11 F11 B13 F11 -33(100) 15 . . 13_565 ?
F12 F11 B13 F11 124.3(4) . . . 14_455 ?
F11 F11 B13 F11 -111.4(8) 15 . . 14_455 ?
F12 F11 B13 F11 -124.3(4) . . . 15 ?
F11 F11 B13 F11 111.4(8) 14_455 . . 15 ?
