#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305826.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_4305826
loop_
_publ_author_name
'Hu Xu'
'Dennis K. P. Ng'
_publ_section_title
;
Construction of Subphthalocyanine-Porphyrin and
Subphthalocyanine-Phthalocyanine Heterodyads through Axial Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7921
_journal_page_last               7927
_journal_paper_doi               10.1021/ic800756h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C80 H58 B N11 O3 Zn'
_chemical_formula_weight         1297.55
_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                101.665(3)
_cell_angle_beta                 102.430(3)
_cell_angle_gamma                95.959(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6308(16)
_cell_length_b                   16.607(2)
_cell_length_c                   17.987(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3283.1(8)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703071
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11509
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                7836
_reflns_number_total             11509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800756h-file004_4.cif
_cod_data_source_block           XH-8-ZNTPP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        3283.0(8)
_cod_database_code               4305826
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 -0.523539(11) 0.302402(8) -0.292880(8) 0.03590(4) Uani 1 1 d . . .
B1 B -0.02100(11) 0.64391(9) -0.19466(9) 0.0401(4) Uani 1 1 d . . .
O1 O -0.05015(7) 0.55398(5) -0.21633(5) 0.0449(3) Uani 1 1 d . . .
O3 O -0.08258(14) 0.15010(9) 0.13552(10) 0.1268(7) Uani 1 1 d . . .
N1 N -0.45187(8) 0.19304(6) -0.31030(5) 0.0371(3) Uani 1 1 d . . .
N2 N -0.55592(8) 0.27701(6) -0.19067(6) 0.0386(3) Uani 1 1 d . . .
N3 N -0.64864(8) 0.38150(6) -0.29188(6) 0.0383(3) Uani 1 1 d . . .
N4 N -0.54394(8) 0.29779(6) -0.41109(6) 0.0391(3) Uani 1 1 d . . .
N5 N -0.36207(8) 0.39101(6) -0.25262(6) 0.0380(3) Uani 1 1 d . . .
N6 N -0.02093(8) 0.68335(6) -0.11255(6) 0.0404(3) Uani 1 1 d . . .
N7 N -0.18522(8) 0.75292(6) -0.14638(6) 0.0473(3) Uani 1 1 d . . .
N8 N -0.08814(8) 0.69386(6) -0.24343(6) 0.0392(3) Uani 1 1 d . . .
N9 N 0.05741(8) 0.70777(6) -0.31756(6) 0.0454(3) Uani 1 1 d . . .
N10 N 0.10546(8) 0.66473(6) -0.19873(6) 0.0384(3) Uani 1 1 d . . .
N11 N 0.18664(9) 0.68754(7) -0.06286(6) 0.0476(3) Uani 1 1 d . . .
C1 C -0.40012(10) 0.16552(7) -0.37088(7) 0.0387(4) Uani 1 1 d . . .
C2 C -0.33069(11) 0.10317(8) -0.35136(8) 0.0486(4) Uani 1 1 d . . .
H2A H -0.2849 0.0757 -0.3817 0.058 Uiso 1 1 calc R . .
C3 C -0.34304(11) 0.09114(8) -0.28180(8) 0.0493(4) Uani 1 1 d . . .
H3A H -0.3082 0.0538 -0.2552 0.059 Uiso 1 1 calc R . .
C4 C -0.42081(10) 0.14733(7) -0.25612(7) 0.0395(4) Uani 1 1 d . . .
C5 C -0.45596(10) 0.15338(7) -0.18606(7) 0.0406(4) Uani 1 1 d . . .
C6 C -0.51973(10) 0.21492(7) -0.15597(7) 0.0385(4) Uani 1 1 d . . .
C7 C -0.55517(11) 0.22260(8) -0.08319(7) 0.0475(4) Uani 1 1 d . . .
H7B H -0.5431 0.1873 -0.0491 0.057 Uiso 1 1 calc R . .
C8 C -0.60925(11) 0.29071(8) -0.07383(7) 0.0460(4) Uani 1 1 d . . .
H8A H -0.6388 0.3123 -0.0311 0.055 Uiso 1 1 calc R . .
C9 C -0.61276(10) 0.32348(7) -0.14187(7) 0.0384(4) Uani 1 1 d . . .
C10 C -0.67077(10) 0.38992(7) -0.15741(7) 0.0395(4) Uani 1 1 d . . .
C11 C -0.69123(10) 0.41396(7) -0.22862(7) 0.0394(4) Uani 1 1 d . . .
C12 C -0.76585(11) 0.47393(8) -0.24810(8) 0.0507(4) Uani 1 1 d . . .
H12A H -0.8048 0.5052 -0.2152 0.061 Uiso 1 1 calc R . .
C13 C -0.76907(11) 0.47663(8) -0.32228(8) 0.0515(4) Uani 1 1 d . . .
H13A H -0.8108 0.5100 -0.3506 0.062 Uiso 1 1 calc R . .
C14 C -0.69589(10) 0.41824(8) -0.35020(7) 0.0403(4) Uani 1 1 d . . .
C15 C -0.67667(10) 0.40285(8) -0.42569(7) 0.0403(4) Uani 1 1 d . . .
C16 C -0.60476(10) 0.34622(8) -0.45355(7) 0.0400(4) Uani 1 1 d . . .
C17 C -0.58566(11) 0.33068(8) -0.53126(7) 0.0470(4) Uani 1 1 d . . .
H17A H -0.6180 0.3553 -0.5714 0.056 Uiso 1 1 calc R . .
C18 C -0.51181(11) 0.27352(9) -0.53433(7) 0.0486(4) Uani 1 1 d . . .
H18A H -0.4829 0.2517 -0.5772 0.058 Uiso 1 1 calc R . .
C19 C -0.48561(10) 0.25220(8) -0.45983(7) 0.0416(4) Uani 1 1 d . . .
C20 C -0.41499(10) 0.19289(8) -0.44026(7) 0.0403(4) Uani 1 1 d . . .
C21 C -0.42841(11) 0.08870(8) -0.14026(8) 0.0477(4) Uani 1 1 d . . .
C22 C -0.35132(14) 0.10728(11) -0.06734(10) 0.0790(6) Uani 1 1 d . . .
H22A H -0.3134 0.1616 -0.0449 0.095 Uiso 1 1 calc R . .
C23 C -0.33011(19) 0.04528(14) -0.02719(12) 0.1234(8) Uani 1 1 d . . .
H23A H -0.2778 0.0579 0.0220 0.148 Uiso 1 1 calc R . .
C24 C -0.3866(2) -0.03501(13) -0.06034(13) 0.1311(8) Uani 1 1 d . . .
H24A H -0.3716 -0.0768 -0.0337 0.157 Uiso 1 1 calc R . .
C25 C -0.4631(2) -0.05324(12) -0.13070(12) 0.1152(8) Uani 1 1 d . . .
H25A H -0.5026 -0.1073 -0.1523 0.138 Uiso 1 1 calc R . .
C26 C -0.48353(16) 0.00808(9) -0.17138(10) 0.0809(6) Uani 1 1 d . . .
H26A H -0.5356 -0.0055 -0.2207 0.097 Uiso 1 1 calc R . .
C31 C -0.71720(10) 0.43755(8) -0.09282(7) 0.0420(4) Uani 1 1 d . . .
C32 C -0.64871(12) 0.50870(9) -0.04312(8) 0.0581(5) Uani 1 1 d . . .
H32A H -0.5754 0.5279 -0.0512 0.070 Uiso 1 1 calc R . .
C33 C -0.68781(14) 0.55182(10) 0.01865(9) 0.0707(6) Uani 1 1 d . . .
H33A H -0.6402 0.5992 0.0523 0.085 Uiso 1 1 calc R . .
C34 C -0.79564(14) 0.52498(9) 0.03013(8) 0.0701(5) Uani 1 1 d . . .
H34A H -0.8218 0.5541 0.0716 0.084 Uiso 1 1 calc R . .
C35 C -0.86565(13) 0.45545(10) -0.01903(9) 0.0789(5) Uani 1 1 d . . .
H35A H -0.9397 0.4376 -0.0113 0.095 Uiso 1 1 calc R . .
C36 C -0.82675(12) 0.41142(9) -0.08035(9) 0.0646(5) Uani 1 1 d . . .
H36A H -0.8747 0.3639 -0.1135 0.078 Uiso 1 1 calc R . .
C41 C -0.73776(11) 0.44959(8) -0.48125(7) 0.0442(4) Uani 1 1 d . . .
C42 C -0.85778(12) 0.42820(9) -0.51479(8) 0.0549(5) Uani 1 1 d . . .
H42A H -0.9008 0.3836 -0.5036 0.066 Uiso 1 1 calc R . .
C43 C -0.91504(13) 0.47252(10) -0.56504(9) 0.0677(6) Uani 1 1 d . . .
H43A H -0.9962 0.4573 -0.5877 0.081 Uiso 1 1 calc R . .
C44 C -0.85416(15) 0.53767(10) -0.58139(9) 0.0732(6) Uani 1 1 d . . .
H44A H -0.8935 0.5684 -0.6139 0.088 Uiso 1 1 calc R . .
C45 C -0.73453(16) 0.55820(11) -0.54994(10) 0.0846(6) Uani 1 1 d . . .
H45A H -0.6918 0.6022 -0.5621 0.102 Uiso 1 1 calc R . .
C46 C -0.67699(14) 0.51466(10) -0.50072(10) 0.0726(6) Uani 1 1 d . . .
H46A H -0.5952 0.5292 -0.4800 0.087 Uiso 1 1 calc R . .
C51 C -0.35514(11) 0.15270(8) -0.50135(8) 0.0483(4) Uani 1 1 d . . .
C52 C -0.39476(14) 0.07185(10) -0.54259(9) 0.0712(6) Uani 1 1 d . . .
H52A H -0.4589 0.0419 -0.5320 0.085 Uiso 1 1 calc R . .
C53 C -0.34222(17) 0.03396(13) -0.59917(10) 0.1001(7) Uani 1 1 d . . .
H53A H -0.3697 -0.0212 -0.6256 0.120 Uiso 1 1 calc R . .
C54 C -0.25051(17) 0.07752(14) -0.61588(11) 0.1088(7) Uani 1 1 d . . .
H54A H -0.2140 0.0518 -0.6535 0.131 Uiso 1 1 calc R . .
C55 C -0.21063(14) 0.15866(13) -0.57842(11) 0.0983(7) Uani 1 1 d . . .
H55A H -0.1489 0.1886 -0.5916 0.118 Uiso 1 1 calc R . .
C56 C -0.26290(13) 0.19690(11) -0.51998(10) 0.0787(6) Uani 1 1 d . . .
H56A H -0.2353 0.2521 -0.4938 0.094 Uiso 1 1 calc R . .
C61 C -0.36269(10) 0.47266(7) -0.24064(8) 0.0458(4) Uani 1 1 d . . .
H61A H -0.4355 0.4913 -0.2415 0.055 Uiso 1 1 calc R . .
C62 C -0.26364(10) 0.53147(8) -0.22702(8) 0.0465(4) Uani 1 1 d . . .
H62A H -0.2699 0.5878 -0.2191 0.056 Uiso 1 1 calc R . .
C63 C -0.15411(10) 0.50481(7) -0.22539(7) 0.0357(3) Uani 1 1 d . . .
C64 C -0.15175(10) 0.42025(7) -0.23536(7) 0.0411(4) Uani 1 1 d . . .
H64A H -0.0797 0.4000 -0.2330 0.049 Uiso 1 1 calc R . .
C65 C -0.25517(10) 0.36634(7) -0.24872(7) 0.0412(4) Uani 1 1 d . . .
H65A H -0.2512 0.3098 -0.2554 0.049 Uiso 1 1 calc R . .
C71 C -0.10680(10) 0.72850(8) -0.09339(8) 0.0463(4) Uani 1 1 d . . .
C72 C -0.07247(11) 0.75787(8) -0.00909(8) 0.0511(4) Uani 1 1 d . . .
C73 C -0.12721(13) 0.80195(9) 0.04444(9) 0.0657(5) Uani 1 1 d . . .
H73A H -0.2012 0.8177 0.0280 0.079 Uiso 1 1 calc R . .
C74 C -0.06815(15) 0.82140(11) 0.12245(9) 0.0804(6) Uani 1 1 d . . .
H74A H -0.1052 0.8484 0.1592 0.096 Uiso 1 1 calc R . .
C75 C 0.04442(15) 0.80207(11) 0.14794(9) 0.0821(6) Uani 1 1 d . . .
H75A H 0.0819 0.8170 0.2010 0.099 Uiso 1 1 calc R . .
C76 C 0.10177(14) 0.76089(10) 0.09550(8) 0.0681(5) Uani 1 1 d . . .
H76A H 0.1780 0.7489 0.1125 0.082 Uiso 1 1 calc R . .
C77 C 0.04287(12) 0.73787(8) 0.01679(8) 0.0518(4) Uani 1 1 d . . .
C78 C 0.07745(11) 0.69636(8) -0.05206(8) 0.0465(4) Uani 1 1 d . . .
C79 C 0.19859(10) 0.67615(8) -0.13633(7) 0.0411(4) Uani 1 1 d . . .
C80 C 0.30491(10) 0.68867(8) -0.16670(8) 0.0448(4) Uani 1 1 d . . .
C81 C 0.42468(11) 0.69518(9) -0.13221(9) 0.0571(5) Uani 1 1 d . . .
H81A H 0.4511 0.6931 -0.0801 0.069 Uiso 1 1 calc R . .
C82 C 0.50408(11) 0.70493(10) -0.17868(10) 0.0689(6) Uani 1 1 d . . .
H82A H 0.5853 0.7091 -0.1573 0.083 Uiso 1 1 calc R . .
C83 C 0.46508(12) 0.70854(10) -0.25590(9) 0.0673(5) Uani 1 1 d . . .
H83A H 0.5206 0.7137 -0.2856 0.081 Uiso 1 1 calc R . .
C84 C 0.34686(11) 0.70477(9) -0.28997(9) 0.0572(5) Uani 1 1 d . . .
H84A H 0.3218 0.7094 -0.3414 0.069 Uiso 1 1 calc R . .
C85 C 0.26520(10) 0.69375(8) -0.24482(8) 0.0446(4) Uani 1 1 d . . .
C86 C 0.13486(10) 0.68519(8) -0.26258(7) 0.0413(4) Uani 1 1 d . . .
C87 C -0.05029(10) 0.71804(8) -0.30391(7) 0.0428(4) Uani 1 1 d . . .
C88 C -0.13101(11) 0.77163(8) -0.33201(8) 0.0501(4) Uani 1 1 d . . .
C89 C -0.13777(13) 0.81228(10) -0.39272(9) 0.0643(5) Uani 1 1 d . . .
H89A H -0.0891 0.8030 -0.4274 0.077 Uiso 1 1 calc R . .
C90 C -0.21847(14) 0.86661(10) -0.39987(10) 0.0762(6) Uani 1 1 d . . .
H90A H -0.2258 0.8935 -0.4409 0.091 Uiso 1 1 calc R . .
C91 C -0.28967(14) 0.88246(9) -0.34710(10) 0.0703(6) Uani 1 1 d . . .
H91A H -0.3432 0.9198 -0.3537 0.084 Uiso 1 1 calc R . .
C92 C -0.28310(12) 0.84450(8) -0.28568(9) 0.0575(5) Uani 1 1 d . . .
H92A H -0.3295 0.8567 -0.2499 0.069 Uiso 1 1 calc R . .
C93 C -0.20421(11) 0.78684(8) -0.27858(8) 0.0481(4) Uani 1 1 d . . .
C94 C -0.16953(10) 0.74121(8) -0.21966(8) 0.0447(4) Uani 1 1 d . . .
C99 C -0.1116(3) 0.05089(19) 0.20255(17) 0.2554(18) Uani 1 1 d . . .
H99A H -0.1643 0.0862 0.2217 0.383 Uiso 1 1 calc R . .
H99B H -0.0496 0.0462 0.2456 0.383 Uiso 1 1 calc R . .
H99C H -0.1556 -0.0033 0.1765 0.383 Uiso 1 1 calc R . .
C100 C -0.0596(2) 0.08613(13) 0.14832(15) 0.1264(10) Uani 1 1 d . . .
C101 C 0.0218(3) 0.04171(17) 0.11246(19) 0.1956(17) Uani 1 1 d . . .
H10A H 0.0475 0.0708 0.0765 0.293 Uiso 1 1 calc R . .
H10B H -0.0175 -0.0133 0.0848 0.293 Uiso 1 1 calc R . .
H10C H 0.0896 0.0380 0.1522 0.293 Uiso 1 1 calc R . .
O2 O 0.0925(3) 0.1060(2) -0.30823(15) 0.1743(18) Uani 0.50 1 d PD A 1
C95 C 0.0035(4) 0.0842(2) -0.3816(2) 0.168(3) Uani 0.50 1 d PD A 1
C96 C 0.0218(4) 0.1648(3) -0.4097(4) 0.390(8) Uani 0.50 1 d PD A 1
C97 C 0.1574(3) 0.1886(4) -0.3926(2) 0.178(3) Uani 0.50 1 d PD A 1
C98 C 0.1765(4) 0.1737(3) -0.30958(19) 0.171(2) Uani 0.50 1 d PD A 1
O2' O 0.0017(3) 0.1761(2) -0.3363(3) 0.325(4) Uani 0.50 1 d PD B 2
C95' C 0.0467(5) 0.1009(3) -0.3630(2) 0.320(6) Uani 0.50 1 d PD B 2
C96' C 0.0807(4) 0.1097(3) -0.43871(18) 0.140(2) Uani 0.50 1 d PD B 2
C97' C 0.1647(4) 0.1678(3) -0.3652(4) 0.288(6) Uani 0.50 1 d PD B 2
C98' C 0.0864(3) 0.2357(2) -0.3510(4) 0.232(4) Uani 0.50 1 d PD B 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N2 88.58(4) . . ?
N3 Zn1 N1 159.85(3) . . ?
N2 Zn1 N1 88.20(4) . . ?
N3 Zn1 N4 88.30(4) . . ?
N2 Zn1 N4 160.13(3) . . ?
N1 Zn1 N4 88.00(4) . . ?
N3 Zn1 N5 100.39(4) . . ?
N2 Zn1 N5 103.34(4) . . ?
N1 Zn1 N5 99.71(4) . . ?
N4 Zn1 N5 96.53(4) . . ?
O1 B1 N8 119.33(10) . . ?
O1 B1 N6 115.40(12) . . ?
N8 B1 N6 105.30(11) . . ?
O1 B1 N10 106.70(10) . . ?
N8 B1 N10 104.53(11) . . ?
N6 B1 N10 104.07(9) . . ?
C63 O1 B1 129.85(10) . . ?
C4 N1 C1 107.09(10) . . ?
C4 N1 Zn1 126.17(8) . . ?
C1 N1 Zn1 124.94(8) . . ?
C6 N2 C9 106.60(11) . . ?
C6 N2 Zn1 127.54(8) . . ?
C9 N2 Zn1 125.75(9) . . ?
C14 N3 C11 106.60(10) . . ?
C14 N3 Zn1 127.28(8) . . ?
C11 N3 Zn1 125.81(8) . . ?
C16 N4 C19 106.30(10) . . ?
C16 N4 Zn1 127.31(8) . . ?
C19 N4 Zn1 125.92(8) . . ?
C61 N5 C65 116.06(10) . . ?
C61 N5 Zn1 122.22(8) . . ?
C65 N5 Zn1 121.10(7) . . ?
C78 N6 C71 112.13(10) . . ?
C78 N6 B1 122.78(10) . . ?
C71 N6 B1 123.11(10) . . ?
C71 N7 C94 117.78(11) . . ?
C87 N8 C94 111.33(11) . . ?
C87 N8 B1 122.43(10) . . ?
C94 N8 B1 123.39(12) . . ?
C86 N9 C87 116.90(12) . . ?
C79 N10 C86 114.02(10) . . ?
C79 N10 B1 122.87(11) . . ?
C86 N10 B1 122.50(10) . . ?
C79 N11 C78 116.77(10) . . ?
N1 C1 C20 125.55(11) . . ?
N1 C1 C2 108.59(11) . . ?
C20 C1 C2 125.85(12) . . ?
C3 C2 C1 108.25(12) . . ?
C2 C3 C4 106.73(12) . . ?
N1 C4 C5 126.44(11) . . ?
N1 C4 C3 109.28(11) . . ?
C5 C4 C3 124.28(12) . . ?
C4 C5 C6 124.54(12) . . ?
C4 C5 C21 118.33(11) . . ?
C6 C5 C21 117.09(12) . . ?
N2 C6 C5 125.40(12) . . ?
N2 C6 C7 109.46(11) . . ?
C5 C6 C7 125.13(12) . . ?
C8 C7 C6 107.02(12) . . ?
C7 C8 C9 107.26(12) . . ?
N2 C9 C10 125.66(12) . . ?
N2 C9 C8 109.58(11) . . ?
C10 C9 C8 124.68(12) . . ?
C9 C10 C11 125.14(12) . . ?
C9 C10 C31 116.99(11) . . ?
C11 C10 C31 117.85(11) . . ?
N3 C11 C10 125.80(11) . . ?
N3 C11 C12 109.37(11) . . ?
C10 C11 C12 124.76(12) . . ?
C13 C12 C11 107.37(12) . . ?
C12 C13 C14 107.23(12) . . ?
N3 C14 C15 125.97(12) . . ?
N3 C14 C13 109.42(11) . . ?
C15 C14 C13 124.61(12) . . ?
C14 C15 C16 125.13(12) . . ?
C14 C15 C41 117.48(11) . . ?
C16 C15 C41 117.39(12) . . ?
N4 C16 C15 125.08(12) . . ?
N4 C16 C17 110.15(11) . . ?
C15 C16 C17 124.77(12) . . ?
C18 C17 C16 106.43(12) . . ?
C17 C18 C19 107.97(12) . . ?
N4 C19 C20 125.27(12) . . ?
N4 C19 C18 109.14(11) . . ?
C20 C19 C18 125.56(12) . . ?
C1 C20 C19 125.52(12) . . ?
C1 C20 C51 117.85(11) . . ?
C19 C20 C51 116.56(12) . . ?
C26 C21 C22 118.43(15) . . ?
C26 C21 C5 119.02(12) . . ?
C22 C21 C5 122.54(12) . . ?
C21 C22 C23 120.16(16) . . ?
C24 C23 C22 119.84(18) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C26 120.13(17) . . ?
C21 C26 C25 121.13(15) . . ?
C32 C31 C36 118.31(12) . . ?
C32 C31 C10 119.78(12) . . ?
C36 C31 C10 121.90(10) . . ?
C31 C32 C33 120.75(14) . . ?
C34 C33 C32 120.07(13) . . ?
C33 C34 C35 120.16(15) . . ?
C34 C35 C36 120.18(15) . . ?
C31 C36 C35 120.53(12) . . ?
C42 C41 C46 117.89(14) . . ?
C42 C41 C15 120.34(12) . . ?
C46 C41 C15 121.78(11) . . ?
C41 C42 C43 120.43(14) . . ?
C44 C43 C42 120.57(14) . . ?
C43 C44 C45 119.50(16) . . ?
C44 C45 C46 120.44(17) . . ?
C45 C46 C41 121.13(15) . . ?
C52 C51 C56 118.08(14) . . ?
C52 C51 C20 120.81(13) . . ?
C56 C51 C20 121.05(12) . . ?
C51 C52 C53 121.91(16) . . ?
C54 C53 C52 119.38(18) . . ?
C53 C54 C55 120.87(19) . . ?
C54 C55 C56 119.76(18) . . ?
C51 C56 C55 119.95(15) . . ?
N5 C61 C62 124.84(12) . . ?
C61 C62 C63 118.42(12) . . ?
O1 C63 C64 117.07(11) . . ?
O1 C63 C62 125.64(11) . . ?
C64 C63 C62 117.27(10) . . ?
C65 C64 C63 120.10(11) . . ?
N5 C65 C64 123.25(11) . . ?
N7 C71 N6 122.54(12) . . ?
N7 C71 C72 129.88(12) . . ?
N6 C71 C72 105.84(11) . . ?
C73 C72 C77 120.08(12) . . ?
C73 C72 C71 132.76(13) . . ?
C77 C72 C71 107.08(12) . . ?
C74 C73 C72 117.87(14) . . ?
C73 C74 C75 122.16(16) . . ?
C76 C75 C74 120.76(15) . . ?
C75 C76 C77 118.44(15) . . ?
C76 C77 C72 120.59(13) . . ?
C76 C77 C78 132.36(13) . . ?
C72 C77 C78 107.01(11) . . ?
N11 C78 N6 122.74(12) . . ?
N11 C78 C77 129.62(11) . . ?
N6 C78 C77 106.08(11) . . ?
N11 C79 N10 123.04(11) . . ?
N11 C79 C80 130.70(10) . . ?
N10 C79 C80 105.25(11) . . ?
C81 C80 C85 121.39(13) . . ?
C81 C80 C79 131.65(14) . . ?
C85 C80 C79 106.96(10) . . ?
C80 C81 C82 117.17(14) . . ?
C83 C82 C81 121.52(12) . . ?
C84 C83 C82 121.79(15) . . ?
C83 C84 C85 117.73(14) . . ?
C84 C85 C80 120.34(11) . . ?
C84 C85 C86 132.17(12) . . ?
C80 C85 C86 107.49(11) . . ?
N9 C86 N10 122.74(11) . . ?
N9 C86 C85 131.27(13) . . ?
N10 C86 C85 104.61(10) . . ?
N9 C87 N8 122.86(12) . . ?
N9 C87 C88 128.96(13) . . ?
N8 C87 C88 106.35(11) . . ?
C89 C88 C93 120.86(13) . . ?
C89 C88 C87 131.86(14) . . ?
C93 C88 C87 106.95(13) . . ?
C90 C89 C88 117.88(16) . . ?
C89 C90 C91 121.51(17) . . ?
C92 C91 C90 121.83(15) . . ?
C91 C92 C93 117.74(15) . . ?
C92 C93 C88 120.14(14) . . ?
C92 C93 C94 132.11(14) . . ?
C88 C93 C94 107.43(12) . . ?
N7 C94 N8 122.02(12) . . ?
N7 C94 C93 129.87(12) . . ?
N8 C94 C93 106.35(12) . . ?
O3 C100 C101 122.1(3) . . ?
O3 C100 C99 119.9(3) . . ?
C101 C100 C99 118.0(3) . . ?
C98 O2 C95 108.7(3) . . ?
O2 C95 C96 100.0(3) . . ?
C97 C96 C95 104.7(4) . . ?
C96 C97 C98 92.9(4) . . ?
O2 C98 C97 110.2(3) . . ?
C98' O2' C95' 100.1(4) . . ?
O2' C95' C96' 105.5(4) . . ?
O2' C95' C97' 83.2(3) . . ?
C96' C95' C97' 57.0(3) . . ?
C95' C96' C97' 66.8(3) . . ?
C98' C97' C96' 98.9(4) . . ?
C98' C97' C95' 85.7(3) . . ?
C96' C97' C95' 56.3(2) . . ?
O2' C98' C97' 89.1(4) . . ?
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 N3 2.0595(10) . ?
Zn1 N2 2.0685(11) . ?
Zn1 N1 2.0708(10) . ?
Zn1 N4 2.0727(11) . ?
Zn1 N5 2.1509(9) . ?
B1 O1 1.4490(16) . ?
B1 N8 1.4836(18) . ?
B1 N6 1.4894(18) . ?
B1 N10 1.4965(16) . ?
O1 C63 1.3460(13) . ?
O3 C100 1.177(3) . ?
N1 C4 1.3642(17) . ?
N1 C1 1.3771(16) . ?
N2 C6 1.3665(17) . ?
N2 C9 1.3729(16) . ?
N3 C14 1.3620(17) . ?
N3 C11 1.3713(16) . ?
N4 C16 1.3655(16) . ?
N4 C19 1.3772(16) . ?
N5 C61 1.3304(16) . ?
N5 C65 1.3410(16) . ?
N6 C78 1.3629(15) . ?
N6 C71 1.3702(16) . ?
N7 C71 1.3280(17) . ?
N7 C94 1.3475(18) . ?
N8 C87 1.3729(18) . ?
N8 C94 1.3748(16) . ?
N9 C86 1.3291(16) . ?
N9 C87 1.3485(16) . ?
N10 C79 1.3480(14) . ?
N10 C86 1.3617(17) . ?
N11 C79 1.3359(17) . ?
N11 C78 1.3435(17) . ?
C1 C20 1.3953(19) . ?
C1 C2 1.4305(18) . ?
C2 C3 1.341(2) . ?
C3 C4 1.4433(18) . ?
C4 C5 1.3944(19) . ?
C5 C6 1.4120(18) . ?
C5 C21 1.5003(19) . ?
C6 C7 1.4407(19) . ?
C7 C8 1.3490(19) . ?
C8 C9 1.4311(19) . ?
C9 C10 1.3959(18) . ?
C10 C11 1.3972(19) . ?
C10 C31 1.5015(18) . ?
C11 C12 1.4343(19) . ?
C12 C13 1.337(2) . ?
C13 C14 1.4406(19) . ?
C14 C15 1.4004(18) . ?
C15 C16 1.4101(18) . ?
C15 C41 1.4929(19) . ?
C16 C17 1.4386(18) . ?
C17 C18 1.346(2) . ?
C18 C19 1.4326(19) . ?
C19 C20 1.3971(18) . ?
C20 C51 1.5056(19) . ?
C21 C26 1.3715(19) . ?
C21 C22 1.3755(19) . ?
C22 C23 1.385(3) . ?
C23 C24 1.376(3) . ?
C24 C25 1.337(3) . ?
C25 C26 1.380(3) . ?
C31 C32 1.3786(17) . ?
C31 C36 1.3818(19) . ?
C32 C33 1.385(2) . ?
C33 C34 1.359(2) . ?
C34 C35 1.3639(19) . ?
C35 C36 1.383(2) . ?
C41 C42 1.3735(17) . ?
C41 C46 1.375(2) . ?
C42 C43 1.383(2) . ?
C43 C44 1.348(2) . ?
C44 C45 1.363(2) . ?
C45 C46 1.363(3) . ?
C51 C52 1.3736(19) . ?
C51 C56 1.376(2) . ?
C52 C53 1.376(3) . ?
C53 C54 1.348(3) . ?
C54 C55 1.361(3) . ?
C55 C56 1.401(3) . ?
C61 C62 1.3745(16) . ?
C62 C63 1.3878(17) . ?
C63 C64 1.3832(17) . ?
C64 C65 1.3679(16) . ?
C71 C72 1.4480(18) . ?
C72 C73 1.394(2) . ?
C72 C77 1.4188(19) . ?
C73 C74 1.379(2) . ?
C74 C75 1.384(2) . ?
C75 C76 1.381(2) . ?
C76 C77 1.3889(19) . ?
C77 C78 1.4482(19) . ?
C79 C80 1.4677(18) . ?
C80 C81 1.3808(16) . ?
C80 C85 1.4041(19) . ?
C81 C82 1.391(2) . ?
C82 C83 1.381(2) . ?
C83 C84 1.3689(18) . ?
C84 C85 1.397(2) . ?
C85 C86 1.4659(16) . ?
C87 C88 1.4422(19) . ?
C88 C89 1.388(2) . ?
C88 C93 1.418(2) . ?
C89 C90 1.372(2) . ?
C90 C91 1.392(3) . ?
C91 C92 1.371(2) . ?
C92 C93 1.399(2) . ?
C93 C94 1.437(2) . ?
C99 C100 1.439(4) . ?
C100 C101 1.439(4) . ?
O2 C98 1.419(5) . ?
O2 C95 1.444(4) . ?
C95 C96 1.534(6) . ?
C96 C97 1.533(5) . ?
C97 C98 1.536(5) . ?
O2' C98' 1.428(6) . ?
O2' C95' 1.437(6) . ?
C95' C96' 1.527(6) . ?
C95' C97' 1.687(7) . ?
C96' C97' 1.539(5) . ?
C97' C98' 1.538(6) . ?
