#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/52/1515216.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_1515216
loop_
_publ_author_name
'Pawlicki, Miłosz'
'Morisue, Mitsuhiko'
'Davis, Nicola K. S.'
'McLean, Daniel G.'
'Haley, Joy E.'
'Beuerman, Erich'
'Drobizhev, Mikhail'
'Rebane, Aleksander'
'Thompson, Amber L.'
'Pascu, Sofia I.'
'Accorsi, Gianluca'
'Armaroli, Nicola'
'Anderson, Harry L.'
_publ_section_title
;
 Engineering conjugation in para-phenylene-bridged porphyrin tapes
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1541
_journal_paper_doi               10.1039/c2sc00023g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C122 H124 Br2 Cl12 N8 O4 Zn2'
_chemical_formula_sum            'C122 H124 Br2 Cl12 N8 O4 Zn2'
_chemical_formula_weight         2482.27
_chemical_melting_point          ?
_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
_audit_creation_date             10-05-05
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                82.820(30)
_cell_angle_beta                 84.350(30)
_cell_angle_gamma                82.950(30)
_cell_formula_units_Z            1
_cell_length_a                   10.3370(20)
_cell_length_b                   15.4310(30)
_cell_length_c                   19.6110(40)
_cell_measurement_reflns_used    18383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3069.2(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18383
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         5.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.038614
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.14 0.718 1.38
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1725
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1167
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5843
_reflns_number_total             11702
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2979(10)
_oxford_structure_analysis_title dimer_1
_cod_data_source_file            c2sc00023g.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1515216
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03457(10) 0.28745(7) 0.40549(6) 0.0379 1.0000 Uani . . . .
N1 N -0.1481(7) 0.3228(5) 0.4532(4) 0.0377 1.0000 Uani . . . .
N2 N -0.0390(7) 0.3244(5) 0.3107(4) 0.0420 1.0000 Uani . . . .
N3 N 0.1925(7) 0.2195(5) 0.3562(4) 0.0380 1.0000 Uani . . . .
N4 N 0.0880(7) 0.2210(5) 0.4974(4) 0.0381 1.0000 Uani . . . .
Br1 Br 0.56438(11) 0.20328(7) 0.48826(7) 0.0486 0.9070 Uani D U 1 1
Br101 Br 0.7773(9) 0.0635(8) 0.5279(7) 0.0570 0.0930 Uani D U 1 2
C1 C -0.1793(9) 0.3180(6) 0.5232(5) 0.0381 1.0000 Uani . . . .
C2 C -0.3056(9) 0.3690(7) 0.5352(6) 0.0458 1.0000 Uani . . . .
C3 C -0.3505(8) 0.4008(6) 0.4743(5) 0.0393 1.0000 Uani . . . .
C4 C -0.2510(9) 0.3719(6) 0.4222(5) 0.0410 1.0000 Uani . . . .
C5 C -0.2597(9) 0.3880(7) 0.3507(5) 0.0435 1.0000 Uani . . . .
C6 C -0.1627(10) 0.3668(7) 0.2995(5) 0.0444 1.0000 Uani . . . .
C7 C -0.1753(11) 0.3824(8) 0.2264(6) 0.0540 1.0000 Uani . . . .
C8 C -0.0618(11) 0.3494(8) 0.1946(5) 0.0558 1.0000 Uani . . . .
C9 C 0.0244(10) 0.3137(7) 0.2468(5) 0.0464 1.0000 Uani . . . .
C10 C 0.1484(10) 0.2683(7) 0.2356(5) 0.0460 1.0000 Uani . . . .
C11 C 0.2267(9) 0.2234(6) 0.2863(5) 0.0418 1.0000 Uani . . . .
C12 C 0.3515(11) 0.1730(8) 0.2726(5) 0.0509 1.0000 Uani . . . .
C13 C 0.3937(9) 0.1368(7) 0.3344(6) 0.0480 1.0000 Uani . . . .
C14 C 0.2922(9) 0.1656(6) 0.3865(5) 0.0408 1.0000 Uani . . . .
C15 C 0.2949(9) 0.1375(6) 0.4573(5) 0.0376 1.0000 Uani . . . .
C16 C 0.1993(9) 0.1626(6) 0.5080(5) 0.0413 1.0000 Uani . . . .
C17 C 0.2001(9) 0.1309(6) 0.5806(5) 0.0406 1.0000 Uani . . . .
C18 C 0.0899(10) 0.1692(7) 0.6133(5) 0.0435 1.0000 Uani . . . .
C19 C 0.0197(9) 0.2236(7) 0.5617(5) 0.0401 1.0000 Uani . . . .
C20 C -0.1050(9) 0.2706(6) 0.5738(5) 0.0417 1.0000 Uani . . . .
C21 C -0.1641(9) 0.2621(7) 0.6467(5) 0.0443 1.0000 Uani . . . .
C22 C -0.1049(10) 0.2899(6) 0.6993(5) 0.0450 1.0000 Uani . . . .
C23 C -0.1528(12) 0.2771(8) 0.7673(6) 0.0650 1.0000 Uani D U . .
C24 C -0.2710(10) 0.2368(7) 0.7830(5) 0.0502 1.0000 Uani . . . .
C25 C -0.3332(8) 0.2105(7) 0.7316(7) 0.0627 1.0000 Uani D U . .
C26 C -0.2787(10) 0.2234(7) 0.6631(5) 0.0438 1.0000 Uani . . . .
C27 C -0.3887(10) 0.4327(6) 0.3259(7) 0.0642 1.0000 Uani D U . .
C28 C -0.4945(8) 0.3845(7) 0.3307(7) 0.0654 1.0000 Uani D U . .
C29 C -0.6121(9) 0.4220(6) 0.3060(7) 0.0663 1.0000 Uani D U . .
C30 C -0.6245(10) 0.5086(6) 0.2763(7) 0.0668 1.0000 Uani D U . .
C31 C -0.5188(8) 0.5573(7) 0.2688(7) 0.0666 1.0000 Uani D U . .
C32 C -0.4032(9) 0.5190(6) 0.2954(7) 0.0656 1.0000 Uani D U . .
C33 C 0.1922(10) 0.2576(7) 0.1615(5) 0.0469 1.0000 Uani . . . .
C34 C 0.2249(11) 0.3285(7) 0.1148(6) 0.0528 1.0000 Uani . . . .
C35 C 0.2592(15) 0.3201(7) 0.0457(6) 0.0742 1.0000 Uani D U . .
C36 C 0.2563(13) 0.2398(10) 0.0234(6) 0.0672 1.0000 Uani . . . .
C37 C 0.2255(15) 0.1662(6) 0.0674(7) 0.0781 1.0000 Uani D U . .
C38 C 0.1932(10) 0.1775(8) 0.1366(5) 0.0504 1.0000 Uani . . . .
C39 C 0.4008(9) 0.0689(6) 0.4795(5) 0.0384 1.0000 Uani . . . .
C40 C 0.5239(9) 0.0878(3) 0.4943(6) 0.0472 1.0000 Uani D U . .
C41 C 0.6216(9) 0.0200(7) 0.5156(6) 0.0555 1.0000 Uani D U . .
C42 C 0.0546(11) 0.4918(5) 0.3941(7) 0.0635 1.0000 Uani D U . .
C43 C -0.7094(14) 0.3682(9) 0.5630(6) 0.0785 1.0000 Uani D U . .
O1 O 0.1121(7) 0.4041(4) 0.4147(5) 0.0619 1.0000 Uani D U 1 1
O20 O -0.739(3) 0.4319(16) 0.5053(12) 0.0786 0.3333 Uani D U 1 2
O21 O -0.6795(13) 0.3785(10) 0.4896(6) 0.0787 0.6667 Uani D U 1 1
C110 C -0.0786(11) 0.3056(7) 0.8240(5) 0.0664 1.0000 Uani D U . .
C130 C -0.4598(6) 0.1651(5) 0.7470(4) 0.0644 1.0000 Uani D U . .
C124 C 0.2901(11) 0.3998(6) -0.0067(5) 0.0761 1.0000 Uani D U . .
C117 C 0.2269(12) 0.0758(6) 0.0411(5) 0.0793 1.0000 Uani D U . .
C101 C -0.5629(10) 0.2134(6) 0.7002(5) 0.064(3) 1.0000 Uiso D U . .
C102 C -0.5145(11) 0.1665(7) 0.8227(4) 0.069(3) 1.0000 Uiso D U . .
C103 C -0.4310(11) 0.0693(5) 0.7313(5) 0.073(3) 1.0000 Uiso D U . .
C104 C 0.0242(18) 0.2272(11) 0.8415(11) 0.065(4) 0.5000 Uiso D U 1 1
C105 C -0.1718(19) 0.3201(15) 0.8886(9) 0.075(5) 0.5000 Uiso D U 1 1
C106 C -0.009(2) 0.3883(10) 0.8019(13) 0.086(6) 0.5000 Uiso D U 1 1
C107 C 0.071(2) 0.2535(16) 0.8155(13) 0.057(6) 0.5000 Uiso . . 1 2
C108 C -0.123(2) 0.2782(17) 0.8956(13) 0.061(6) 0.5000 Uiso . . 1 2
C109 C -0.059(2) 0.4018(14) 0.8121(12) 0.050(5) 0.5000 Uiso . . 1 2
C111 C 0.0778(12) 0.075(2) 0.0531(14) 0.108(6) 0.4200 Uiso D U 1 1
C112 C 0.294(3) -0.0032(13) 0.0853(11) 0.080(5) 0.4200 Uiso D U 1 1
C113 C 0.269(3) 0.0675(18) -0.0354(6) 0.078(5) 0.4200 Uiso D U 1 1
C114 C 0.1709(17) 0.0836(12) -0.0294(6) 0.063(4) 0.5800 Uiso D U 1 2
C115 C 0.1591(19) 0.0069(13) 0.0908(8) 0.090(5) 0.5800 Uiso D U 1 2
C116 C 0.3743(12) 0.0454(16) 0.0325(10) 0.109(6) 0.5800 Uiso D U 1 2
C118 C 0.368(2) 0.4636(15) 0.0225(12) 0.070(5) 0.4300 Uiso D U 1 1
C119 C 0.1473(13) 0.4407(18) -0.0102(15) 0.105(6) 0.4300 Uiso D U 1 1
C120 C 0.350(2) 0.3852(18) -0.0798(8) 0.076(5) 0.4300 Uiso D U 1 1
C121 C 0.4285(13) 0.3725(15) -0.0388(11) 0.099(5) 0.5700 Uiso D U 1 2
C122 C 0.291(2) 0.4853(10) 0.0259(10) 0.082(5) 0.5700 Uiso D U 1 2
C123 C 0.1952(17) 0.4164(13) -0.0637(9) 0.079(5) 0.5700 Uiso D U 1 2
C125 C -0.2824(7) 0.2047(5) 0.1496(4) 0.186(3) 1.0000 Uiso D U . .
C126 C -0.0320(8) 0.1019(5) 0.3287(4) 0.174(2) 1.0000 Uiso D U . .
Cl1 Cl 0.0410(15) 0.0147(8) 0.2776(6) 0.174(3) 0.5000 Uiso D U 1 1
Cl2 Cl -0.2099(9) 0.1191(10) 0.3299(7) 0.175(3) 0.5000 Uiso D U 1 1
Cl3 Cl -0.0064(13) 0.0530(9) 0.4167(4) 0.176(3) 0.5000 Uiso D U 1 1
Cl4 Cl 0.0956(10) 0.0091(8) 0.3269(7) 0.169(3) 0.5000 Uiso D U 1 2
Cl5 Cl -0.1551(11) 0.0691(10) 0.2794(6) 0.178(3) 0.5000 Uiso D U 1 2
Cl6 Cl -0.1061(12) 0.0868(9) 0.4170(4) 0.175(3) 0.5000 Uiso D U 1 2
Cl7 Cl -0.4114(11) 0.2785(8) 0.1088(8) 0.190(3) 0.5000 Uiso D U 1 2
Cl8 Cl -0.3653(13) 0.1146(6) 0.1290(8) 0.187(3) 0.5000 Uiso D U 1 1
Cl9 Cl -0.1582(10) 0.1899(9) 0.0779(6) 0.186(3) 0.5000 Uiso D U 1 2
Cl10 Cl -0.1939(12) 0.2389(9) 0.0673(6) 0.189(3) 0.5000 Uiso D U 1 1
Cl11 Cl -0.4159(11) 0.2932(6) 0.1563(8) 0.181(3) 0.5000 Uiso D U 1 1
Cl12 Cl -0.3505(12) 0.0996(6) 0.1627(8) 0.186(3) 0.5000 Uiso D U 1 2
H21 H -0.3481 0.3793 0.5794 0.0512 1.0000 Uiso . . . .
H400 H -0.4319 0.4324 0.4663 0.0473 1.0000 Uiso . . . .
H71 H -0.2495 0.4121 0.2050 0.0632 1.0000 Uiso . . . .
H81 H -0.0432 0.3482 0.1464 0.0662 1.0000 Uiso . . . .
H121 H 0.3961 0.1671 0.2295 0.0590 1.0000 Uiso . . . .
H131 H 0.4713 0.0998 0.3426 0.0560 1.0000 Uiso . . . .
H171 H 0.2650 0.0902 0.6012 0.0471 1.0000 Uiso . . . .
H181 H 0.0651 0.1604 0.6606 0.0521 1.0000 Uiso . . . .
H221 H -0.0269 0.3189 0.6870 0.0531 1.0000 Uiso . . . .
H241 H -0.3073 0.2269 0.8303 0.0601 1.0000 Uiso . . . .
H261 H -0.3221 0.2061 0.6268 0.0491 1.0000 Uiso . . . .
H281 H -0.4863 0.3258 0.3513 0.0781 1.0000 Uiso . . . .
H291 H -0.6824 0.3882 0.3074 0.0782 1.0000 Uiso . . . .
H301 H -0.7054 0.5346 0.2617 0.0781 1.0000 Uiso . . . .
H311 H -0.5259 0.6159 0.2468 0.0780 1.0000 Uiso . . . .
H321 H -0.3323 0.5527 0.2933 0.0780 1.0000 Uiso . . . .
H341 H 0.2259 0.3842 0.1329 0.0641 1.0000 Uiso . . . .
H361 H 0.2819 0.2327 -0.0238 0.0841 1.0000 Uiso . . . .
H381 H 0.1723 0.1282 0.1683 0.0581 1.0000 Uiso . . . .
H1011 H -0.6386 0.1816 0.7070 0.0992 1.0000 Uiso . . . .
H1012 H -0.5860 0.2719 0.7123 0.0990 1.0000 Uiso . . . .
H1013 H -0.5271 0.2144 0.6524 0.0991 1.0000 Uiso . . . .
H1021 H -0.5892 0.1332 0.8313 0.1030 1.0000 Uiso . . . .
H1022 H -0.5439 0.2267 0.8316 0.1031 1.0000 Uiso . . . .
H1023 H -0.4498 0.1413 0.8534 0.1030 1.0000 Uiso . . . .
H1031 H -0.5113 0.0425 0.7373 0.1080 1.0000 Uiso . . . .
H1032 H -0.3710 0.0370 0.7638 0.1079 1.0000 Uiso . . . .
H1033 H -0.3927 0.0673 0.6852 0.1081 1.0000 Uiso . . . .
H411 H 0.7027 0.0342 0.5263 0.0696 1.0000 Uiso . . . .
H421 H 0.1039 0.5331 0.4036 0.0744 1.0000 Uiso . . . .
H422 H -0.0301 0.5010 0.4193 0.0744 1.0000 Uiso . . . .
H423 H 0.0396 0.4987 0.3476 0.0744 1.0000 Uiso . . . .
H1091 H -0.0118 0.4199 0.8497 0.0636 0.5000 Uiso . . 1 2
H1092 H -0.1472 0.4409 0.8113 0.0636 0.5000 Uiso . . 1 2
H1093 H -0.0083 0.4178 0.7665 0.0636 0.5000 Uiso . . 1 2
H1061 H 0.0345 0.4032 0.8414 0.0989 0.5000 Uiso . . 1 1
H1062 H -0.0771 0.4399 0.7883 0.0989 0.5000 Uiso . . 1 1
H1063 H 0.0550 0.3797 0.7619 0.0989 0.5000 Uiso . . 1 1
H1071 H 0.1288 0.2641 0.8495 0.0679 0.5000 Uiso . . 1 2
H1072 H 0.0666 0.1848 0.8208 0.0679 0.5000 Uiso . . 1 2
H1073 H 0.1155 0.2662 0.7670 0.0679 0.5000 Uiso . . 1 2
H1041 H 0.0752 0.2435 0.8798 0.0834 0.5000 Uiso . . 1 1
H1042 H -0.0202 0.1750 0.8603 0.0834 0.5000 Uiso . . 1 1
H1043 H 0.0847 0.2167 0.8013 0.0834 0.5000 Uiso . . 1 1
H1081 H -0.0695 0.3006 0.9283 0.0762 0.5000 Uiso . . 1 2
H1082 H -0.2182 0.3029 0.9061 0.0762 0.5000 Uiso . . 1 2
H1083 H -0.1178 0.2127 0.9050 0.0762 0.5000 Uiso . . 1 2
H1051 H -0.1290 0.3390 0.9242 0.0935 0.5000 Uiso . . 1 1
H1052 H -0.2478 0.3675 0.8740 0.0935 0.5000 Uiso . . 1 1
H1053 H -0.2143 0.2647 0.9045 0.0935 0.5000 Uiso . . 1 1
H1111 H 0.0479 0.0242 0.0362 0.1246 0.4200 Uiso . . 1 1
H1112 H 0.0444 0.0821 0.1007 0.1246 0.4200 Uiso . . 1 1
H1113 H 0.0343 0.1314 0.0224 0.1246 0.4200 Uiso . . 1 1
H1151 H 0.1643 -0.0497 0.0687 0.1086 0.5800 Uiso . . 1 2
H1152 H 0.2031 -0.0061 0.1345 0.1086 0.5800 Uiso . . 1 2
H1153 H 0.0642 0.0276 0.1015 0.1086 0.5800 Uiso . . 1 2
H1121 H 0.2825 -0.0587 0.0663 0.0962 0.4200 Uiso . . 1 1
H1122 H 0.3787 0.0040 0.0931 0.0962 0.4200 Uiso . . 1 1
H1123 H 0.2354 -0.0075 0.1341 0.0962 0.4200 Uiso . . 1 1
H1161 H 0.3882 -0.0120 0.0148 0.1262 0.5800 Uiso . . 1 2
H1162 H 0.4102 0.0425 0.0782 0.1262 0.5800 Uiso . . 1 2
H1163 H 0.4163 0.0907 -0.0009 0.1262 0.5800 Uiso . . 1 2
H1131 H 0.2654 0.0027 -0.0431 0.0981 0.4200 Uiso . . 1 1
H1132 H 0.3635 0.0783 -0.0443 0.0981 0.4200 Uiso . . 1 1
H1133 H 0.2137 0.1057 -0.0654 0.0981 0.4200 Uiso . . 1 1
H1141 H 0.1721 0.0236 -0.0445 0.0770 0.5800 Uiso . . 1 2
H1142 H 0.2220 0.1207 -0.0641 0.0770 0.5800 Uiso . . 1 2
H1143 H 0.0761 0.1111 -0.0257 0.0770 0.5800 Uiso . . 1 2
H1191 H 0.1406 0.4944 -0.0442 0.1260 0.4300 Uiso . . 1 1
H1192 H 0.1070 0.4539 0.0356 0.1260 0.4300 Uiso . . 1 1
H1193 H 0.0937 0.3961 -0.0272 0.1260 0.4300 Uiso . . 1 1
H1231 H 0.2144 0.4668 -0.0974 0.0982 0.5700 Uiso . . 1 2
H1232 H 0.1010 0.4276 -0.0423 0.0982 0.5700 Uiso . . 1 2
H1233 H 0.1989 0.3619 -0.0884 0.0982 0.5700 Uiso . . 1 2
H1201 H 0.3621 0.4425 -0.1077 0.0957 0.4300 Uiso . . 1 1
H1202 H 0.4348 0.3475 -0.0773 0.0957 0.4300 Uiso . . 1 1
H1203 H 0.2884 0.3540 -0.1034 0.0957 0.4300 Uiso . . 1 1
H1211 H 0.4534 0.4230 -0.0753 0.1189 0.5700 Uiso . . 1 2
H1212 H 0.4902 0.3634 -0.0036 0.1189 0.5700 Uiso . . 1 2
H1213 H 0.4282 0.3196 -0.0628 0.1189 0.5700 Uiso . . 1 2
H1181 H 0.3813 0.5146 -0.0152 0.0844 0.4300 Uiso . . 1 1
H1182 H 0.3119 0.4889 0.0620 0.0844 0.4300 Uiso . . 1 1
H1183 H 0.4498 0.4343 0.0363 0.0844 0.4300 Uiso . . 1 1
H1221 H 0.3076 0.5342 -0.0111 0.0997 0.5700 Uiso . . 1 2
H1222 H 0.3543 0.4773 0.0600 0.0997 0.5700 Uiso . . 1 2
H1223 H 0.1987 0.5009 0.0494 0.0997 0.5700 Uiso . . 1 2
H1251 H -0.2510 0.2242 0.1922 0.2321 0.5000 Uiso . . 1 1
H1252 H -0.2283 0.1892 0.1909 0.2321 0.5000 Uiso . . 1 2
H1261 H -0.0031 0.1606 0.3136 0.2104 0.5000 Uiso . . 1 1
H1262 H -0.0031 0.1606 0.3136 0.2104 0.5000 Uiso . . 1 2
H11 H 0.1896 0.3994 0.4327 0.0732 1.0000 Uiso . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 N2 . 89.5(3) yes
N1 . Zn1 N3 . 163.3(3) yes
N2 . Zn1 N3 . 88.4(3) yes
N1 . Zn1 N4 . 88.9(3) yes
N2 . Zn1 N4 . 165.1(3) yes
N3 . Zn1 N4 . 88.9(3) yes
N1 . Zn1 O1 . 96.1(3) yes
N2 . Zn1 O1 . 98.0(3) yes
N3 . Zn1 O1 . 100.5(3) yes
N4 . Zn1 O1 . 97.0(3) yes
Zn1 . N1 C1 . 125.6(6) yes
Zn1 . N1 C4 . 125.9(6) yes
C1 . N1 C4 . 107.2(7) yes
Zn1 . N2 C6 . 126.0(6) yes
Zn1 . N2 C9 . 127.3(6) yes
C6 . N2 C9 . 106.7(8) yes
Zn1 . N3 C11 . 127.5(6) yes
Zn1 . N3 C14 . 127.0(6) yes
C11 . N3 C14 . 105.3(7) yes
Zn1 . N4 C16 . 127.1(6) yes
Zn1 . N4 C19 . 127.4(6) yes
C16 . N4 C19 . 105.5(8) yes
Cl6 1_655 Br101 C41 . 107.5(7) yes
Cl6 1_655 Br101 H411 . 111.9 no
N1 . C1 C2 . 107.9(8) yes
N1 . C1 C20 . 126.1(8) yes
C2 . C1 C20 . 125.9(9) yes
C1 . C2 C3 . 108.9(9) yes
C1 . C2 H21 . 125.3 no
C3 . C2 H21 . 125.8 no
C2 . C3 C4 . 106.2(8) yes
C2 . C3 H400 . 127.5 no
C4 . C3 H400 . 126.2 no
C3 . C4 N1 . 109.8(8) yes
C3 . C4 C5 . 125.5(8) yes
N1 . C4 C5 . 124.7(9) yes
C4 . C5 C6 . 126.9(9) yes
C4 . C5 C27 . 117.3(9) yes
C6 . C5 C27 . 115.8(9) yes
C5 . C6 N2 . 125.3(9) yes
C5 . C6 C7 . 125.7(9) yes
N2 . C6 C7 . 109.0(9) yes
C6 . C7 C8 . 107.3(9) yes
C6 . C7 H71 . 125.8 no
C8 . C7 H71 . 126.9 no
C7 . C8 C9 . 107.9(9) yes
C7 . C8 H81 . 126.0 no
C9 . C8 H81 . 126.1 no
C8 . C9 N2 . 109.2(8) yes
C8 . C9 C10 . 125.9(10) yes
N2 . C9 C10 . 124.7(9) yes
C9 . C10 C11 . 126.5(9) yes
C9 . C10 C33 . 115.2(9) yes
C11 . C10 C33 . 117.8(9) yes
C10 . C11 N3 . 124.3(8) yes
C10 . C11 C12 . 125.0(9) yes
N3 . C11 C12 . 110.7(8) yes
C11 . C12 C13 . 107.4(9) yes
C11 . C12 H121 . 126.5 no
C13 . C12 H121 . 126.0 no
C12 . C13 C14 . 105.9(8) yes
C12 . C13 H131 . 127.8 no
C14 . C13 H131 . 126.3 no
C13 . C14 N3 . 110.7(8) yes
C13 . C14 C15 . 123.7(9) yes
N3 . C14 C15 . 125.5(9) yes
C14 . C15 C16 . 125.1(8) yes
C14 . C15 C39 . 117.9(8) yes
C16 . C15 C39 . 116.7(8) yes
C15 . C16 N4 . 125.8(9) yes
C15 . C16 C17 . 124.9(8) yes
N4 . C16 C17 . 109.3(8) yes
C16 . C17 C18 . 107.5(8) yes
C16 . C17 H171 . 126.0 no
C18 . C17 H171 . 126.5 no
C17 . C18 C19 . 106.9(9) yes
C17 . C18 H181 . 125.8 no
C19 . C18 H181 . 127.3 no
C18 . C19 N4 . 110.7(8) yes
C18 . C19 C20 . 124.8(9) yes
N4 . C19 C20 . 124.4(9) yes
C19 . C20 C1 . 125.4(9) yes
C19 . C20 C21 . 116.1(9) yes
C1 . C20 C21 . 118.4(8) yes
C20 . C21 C22 . 121.6(9) yes
C20 . C21 C26 . 119.8(9) yes
C22 . C21 C26 . 118.6(9) yes
C21 . C22 C23 . 122.4(10) yes
C21 . C22 H221 . 117.8 no
C23 . C22 H221 . 119.7 no
C22 . C23 C24 . 117.9(8) yes
C22 . C23 C110 . 120.0(11) yes
C24 . C23 C110 . 122.2(10) yes
C23 . C24 C25 . 120.8(9) yes
C23 . C24 H241 . 119.9 no
C25 . C24 H241 . 119.3 no
C24 . C25 C26 . 119.1(8) yes
C24 . C25 C130 . 122.0(10) yes
C26 . C25 C130 . 119.0(10) yes
C25 . C26 C21 . 121.2(9) yes
C25 . C26 H261 . 119.7 no
C21 . C26 H261 . 119.1 no
C5 . C27 C28 . 119.0(7) yes
C5 . C27 C32 . 122.5(8) yes
C28 . C27 C32 . 118.4(9) yes
C27 . C28 C29 . 120.6(10) yes
C27 . C28 H281 . 119.5 no
C29 . C28 H281 . 119.9 no
C28 . C29 C30 . 119.8(10) yes
C28 . C29 H291 . 120.3 no
C30 . C29 H291 . 119.8 no
C29 . C30 C31 . 120.6(10) yes
C29 . C30 H301 . 119.6 no
C31 . C30 H301 . 119.8 no
C30 . C31 C32 . 118.4(10) yes
C30 . C31 H311 . 120.8 no
C32 . C31 H311 . 120.8 no
C31 . C32 C27 . 122.0(10) yes
C31 . C32 H321 . 119.2 no
C27 . C32 H321 . 118.8 no
C10 . C33 C34 . 121.4(10) yes
C10 . C33 C38 . 120.7(10) yes
C34 . C33 C38 . 117.8(9) yes
C33 . C34 C35 . 121.7(10) yes
C33 . C34 H341 . 117.2 no
C35 . C34 H341 . 121.0 no
C34 . C35 C36 . 118.2(9) yes
C34 . C35 C124 . 121.6(11) yes
C36 . C35 C124 . 120.0(11) yes
C35 . C36 C37 . 122.9(11) yes
C35 . C36 H361 . 119.0 no
C37 . C36 H361 . 118.0 no
C36 . C37 C38 . 116.9(9) yes
C36 . C37 C117 . 121.7(12) yes
C38 . C37 C117 . 121.4(11) yes
C37 . C38 C33 . 122.4(10) yes
C37 . C38 H381 . 119.1 no
C33 . C38 H381 . 118.4 no
C15 . C39 C41 2_656 118.5(8) yes
C15 . C39 C40 . 123.3(8) yes
C41 2_656 C39 C40 . 118.1(7) yes
Br1 . C40 C39 . 121.5(6) yes
Br1 . C40 C41 . 117.2(6) yes
C39 . C40 C41 . 121.2(5) yes
Br101 . C41 C40 . 112.1(7) yes
Br101 . C41 C39 2_656 127.0(8) yes
C40 . C41 C39 2_656 120.6(7) yes
C40 . C41 H411 . 119.9 no
C39 2_656 C41 H411 . 119.5 no
O1 . C42 H421 . 112.0 no
O1 . C42 H422 . 108.5 no
H421 . C42 H422 . 108.1 no
O1 . C42 H423 . 110.6 no
H421 . C42 H423 . 111.1 no
H422 . C42 H423 . 106.3 no
O20 . C43 O21 . 42.0(12) yes
C42 . O1 Zn1 . 126.5(6) yes
C42 . O1 H11 . 116.2 no
Zn1 . O1 H11 . 117.3 no
C43 . O20 O21 . 69.0(6) yes
C43 . O21 O20 . 69.0(6) yes
C23 . C110 C104 . 104.7(11) yes
C23 . C110 C105 . 110.4(12) yes
C104 . C110 C105 . 108.99(2) yes
C23 . C110 C106 . 114.6(13) yes
C104 . C110 C106 . 108.99(2) yes
C105 . C110 C106 . 108.99(2) yes
C23 . C110 C107 . 105.7(11) yes
C105 . C110 C107 . 130.9(12) yes
C106 . C110 C107 . 83.9(11) yes
C23 . C110 C108 . 117.2(13) yes
C104 . C110 C108 . 79.2(11) yes
C106 . C110 C108 . 123.0(14) yes
C107 . C110 C108 . 103.1(14) yes
C23 . C110 C109 . 112.8(12) yes
C104 . C110 C109 . 127.4(13) yes
C105 . C110 C109 . 91.4(12) yes
C107 . C110 C109 . 104.3(13) yes
C108 . C110 C109 . 112.1(15) yes
C25 . C130 C101 . 108.7(7) yes
C25 . C130 C102 . 111.9(8) yes
C101 . C130 C102 . 108.99(2) yes
C25 . C130 C103 . 109.2(7) yes
C101 . C130 C103 . 108.99(2) yes
C102 . C130 C103 . 108.99(2) yes
C35 . C124 C118 . 113.3(12) yes
C35 . C124 C119 . 95.6(14) yes
C118 . C124 C119 . 108.99(2) yes
C35 . C124 C120 . 119.7(13) yes
C118 . C124 C120 . 108.99(2) yes
C119 . C124 C120 . 108.99(2) yes
C35 . C124 C121 . 104.1(13) yes
C118 . C124 C121 . 79.7(10) yes
C119 . C124 C121 . 153.3(11) yes
C35 . C124 C122 . 114.1(12) yes
C119 . C124 C122 . 78.1(10) yes
C120 . C124 C122 . 124.3(13) yes
C121 . C124 C122 . 108.99(2) yes
C35 . C124 C123 . 111.5(11) yes
C118 . C124 C123 . 130.3(12) yes
C120 . C124 C123 . 63.7(10) yes
C121 . C124 C123 . 108.99(2) yes
C122 . C124 C123 . 108.99(2) yes
C37 . C117 C111 . 94.1(15) yes
C37 . C117 C112 . 115.9(13) yes
C111 . C117 C112 . 108.99(2) yes
C37 . C117 C113 . 118.4(14) yes
C111 . C117 C113 . 108.99(2) yes
C112 . C117 C113 . 108.99(2) yes
C37 . C117 C114 . 112.2(10) yes
C111 . C117 C114 . 71.6(10) yes
C112 . C117 C114 . 131.7(12) yes
C37 . C117 C115 . 115.5(12) yes
C113 . C117 C115 . 124.9(13) yes
C114 . C117 C115 . 108.99(2) yes
C37 . C117 C116 . 101.8(13) yes
C111 . C117 C116 . 162.1(13) yes
C113 . C117 C116 . 70.4(10) yes
C114 . C117 C116 . 108.99(2) yes
C115 . C117 C116 . 108.99(2) yes
C130 . C101 H1011 . 108.3 no
C130 . C101 H1012 . 109.2 no
H1011 . C101 H1012 . 110.2 no
C130 . C101 H1013 . 108.9 no
H1011 . C101 H1013 . 109.4 no
H1012 . C101 H1013 . 110.8 no
C130 . C102 H1021 . 109.4 no
C130 . C102 H1022 . 109.7 no
H1021 . C102 H1022 . 108.0 no
C130 . C102 H1023 . 111.1 no
H1021 . C102 H1023 . 109.1 no
H1022 . C102 H1023 . 109.6 no
C130 . C103 H1031 . 109.1 no
C130 . C103 H1032 . 109.1 no
H1031 . C103 H1032 . 108.5 no
C130 . C103 H1033 . 110.0 no
H1031 . C103 H1033 . 110.1 no
H1032 . C103 H1033 . 109.9 no
C110 . C104 C107 . 85(2) yes
C110 . C104 H1071 . 103.8 no
C107 . C104 H1071 . 47.7 no
C110 . C104 H1072 . 137.1 no
C107 . C104 H1072 . 80.1 no
H1071 . C104 H1072 . 94.9 no
C110 . C104 H1041 . 107.0 no
C107 . C104 H1041 . 86.6 no
H1072 . C104 H1041 . 111.7 no
C110 . C104 H1042 . 109.6 no
C107 . C104 H1042 . 154.8 no
H1071 . C104 H1042 . 139.9 no
H1072 . C104 H1042 . 75.4 no
H1041 . C104 H1042 . 107.8 no
C110 . C104 H1043 . 110.6 no
H1071 . C104 H1043 . 74.1 no
H1041 . C104 H1043 . 109.1 no
H1042 . C104 H1043 . 112.6 no
C110 . C105 C108 . 70(2) yes
C110 . C105 H1082 . 139.4 no
C108 . C105 H1082 . 92.9 no
C110 . C105 H1051 . 112.3 no
C108 . C105 H1051 . 82.0 no
H1082 . C105 H1051 . 100.5 no
C110 . C105 H1052 . 107.7 no
C108 . C105 H1052 . 167.8 no
H1082 . C105 H1052 . 81.7 no
H1051 . C105 H1052 . 109.6 no
C110 . C105 H1053 . 109.0 no
C108 . C105 H1053 . 65.5 no
H1051 . C105 H1053 . 112.5 no
H1052 . C105 H1053 . 105.5 no
C110 . C106 H1091 . 104.4 no
C110 . C106 H1093 . 128.3 no
H1091 . C106 H1093 . 118.8 no
C110 . C106 H1061 . 109.7 no
H1093 . C106 H1061 . 121.9 no
C110 . C106 H1062 . 108.9 no
H1091 . C106 H1062 . 83.5 no
H1061 . C106 H1062 . 107.8 no
C110 . C106 H1063 . 110.7 no
H1091 . C106 H1063 . 135.6 no
H1061 . C106 H1063 . 110.9 no
H1062 . C106 H1063 . 108.7 no
C110 . C107 C104 . 67.5(18) yes
C110 . C107 H1071 . 114.6 no
C104 . C107 H1071 . 96.2 no
C110 . C107 H1072 . 109.8 no
H1071 . C107 H1072 . 106.6 no
C110 . C107 H1073 . 112.3 no
C104 . C107 H1073 . 150.3 no
H1071 . C107 H1073 . 109.5 no
H1072 . C107 H1073 . 103.4 no
C110 . C107 H1041 . 90.4 no
C104 . C107 H1041 . 55.1 no
H1072 . C107 H1041 . 85.1 no
H1073 . C107 H1041 . 150.5 no
C110 . C107 H1043 . 123.1 no
C104 . C107 H1043 . 84.9 no
H1071 . C107 H1043 . 117.1 no
H1073 . C107 H1043 . 70.4 no
H1041 . C107 H1043 . 113.6 no
C110 . C108 C105 . 81(2) yes
C110 . C108 H1081 . 111.1 no
C105 . C108 H1081 . 98.5 no
C110 . C108 H1082 . 110.4 no
H1081 . C108 H1082 . 107.4 no
C110 . C108 H1083 . 111.2 no
C105 . C108 H1083 . 142.4 no
H1081 . C108 H1083 . 109.1 no
H1082 . C108 H1083 . 107.6 no
C110 . C108 H1051 . 106.4 no
C105 . C108 H1051 . 55.8 no
H1082 . C108 H1051 . 69.3 no
H1083 . C108 H1051 . 140.4 no
C110 . C108 H1053 . 116.5 no
C105 . C108 H1053 . 68.7 no
H1081 . C108 H1053 . 127.0 no
H1082 . C108 H1053 . 34.2 no
H1083 . C108 H1053 . 74.3 no
H1051 . C108 H1053 . 99.9 no
C110 . C109 H1091 . 112.1 no
C110 . C109 H1092 . 111.0 no
H1091 . C109 H1092 . 106.4 no
C110 . C109 H1093 . 112.4 no
H1091 . C109 H1093 . 108.5 no
H1092 . C109 H1093 . 106.2 no
C110 . C109 H1061 . 102.0 no
H1091 . C109 H1061 . 27.1 no
H1092 . C109 H1061 . 132.5 no
H1093 . C109 H1061 . 90.9 no
C110 . C109 H1062 . 138.1 no
H1091 . C109 H1062 . 109.5 no
H1092 . C109 H1062 . 51.6 no
H1093 . C109 H1062 . 55.9 no
H1061 . C109 H1062 . 117.1 no
C117 . C111 C114 . 54.2(5) yes
C117 . C111 C115 . 62.1(6) yes
C114 . C111 C115 . 100.6(11) yes
C117 . C111 H1111 . 112.4 no
C114 . C111 H1111 . 83.2 no
C115 . C111 H1111 . 81.8 no
C117 . C111 H1112 . 112.8 no
C114 . C111 H1112 . 163.5 no
C115 . C111 H1112 . 78.4 no
H1111 . C111 H1112 . 112.7 no
C117 . C111 H1113 . 107.2 no
C114 . C111 H1113 . 72.5 no
C115 . C111 H1113 . 169.1 no
H1111 . C111 H1113 . 105.3 no
H1112 . C111 H1113 . 105.7 no
C117 . C111 H1153 . 103.8 no
C114 . C111 H1153 . 140.9 no
C115 . C111 H1153 . 44.0 no
H1111 . C111 H1153 . 76.5 no
H1112 . C111 H1153 . 46.1 no
H1113 . C111 H1153 . 145.1 no
C117 . C112 C115 . 63.4(6) yes
C117 . C112 C116 . 61.7(6) yes
C115 . C112 C116 . 124.2(4) yes
C117 . C112 H1152 . 96.3 no
C115 . C112 H1152 . 44.0 no
C116 . C112 H1152 . 151.4 no
C117 . C112 H1121 . 109.6 no
C115 . C112 H1121 . 83.3 no
C116 . C112 H1121 . 105.7 no
H1152 . C112 H1121 . 98.7 no
C117 . C112 H1122 . 112.9 no
C115 . C112 H1122 . 159.6 no
C116 . C112 H1122 . 60.2 no
H1152 . C112 H1122 . 121.2 no
H1121 . C112 H1122 . 115.7 no
C117 . C112 H1123 . 105.5 no
C115 . C112 H1123 . 56.9 no
C116 . C112 H1123 . 150.5 no
H1152 . C112 H1123 . 13.0 no
H1121 . C112 H1123 . 103.7 no
H1122 . C112 H1123 . 108.5 no
C117 . C113 C114 . 70.7(5) yes
C117 . C113 C116 . 54.8(5) yes
C114 . C113 C116 . 125.4(3) yes
C117 . C113 H1131 . 107.3 no
C114 . C113 H1131 . 95.8 no
C116 . C113 H1131 . 96.8 no
C117 . C113 H1132 . 108.2 no
C114 . C113 H1132 . 156.6 no
C116 . C113 H1132 . 59.9 no
H1131 . C113 H1132 . 106.5 no
C117 . C113 H1133 . 112.1 no
C114 . C113 H1133 . 51.0 no
C116 . C113 H1133 . 153.4 no
H1131 . C113 H1133 . 109.7 no
H1132 . C113 H1133 . 112.7 no
C117 . C113 H1141 . 94.6 no
C114 . C113 H1141 . 49.0 no
C116 . C113 H1141 . 126.8 no
H1131 . C113 H1141 . 47.4 no
H1132 . C113 H1141 . 150.6 no
C117 . C113 H1142 . 107.5 no
C114 . C113 H1142 . 57.5 no
C116 . C113 H1142 . 139.4 no
H1131 . C113 H1142 . 123.8 no
H1132 . C113 H1142 . 102.7 no
H1133 . C113 H1141 . 73.3 no
H1133 . C113 H1142 . 14.5 no
H1141 . C113 H1142 . 87.1 no
C117 . C114 C111 . 54.2(5) yes
C117 . C114 C113 . 70.7(5) yes
C111 . C114 C113 . 123.1(7) yes
C117 . C114 H1133 . 120.0 no
C111 . C114 H1133 . 160.4 no
C113 . C114 H1133 . 61.1 no
C117 . C114 H1141 . 109.8 no
C111 . C114 H1141 . 103.1 no
C113 . C114 H1141 . 81.3 no
H1133 . C114 H1141 . 96.4 no
C117 . C114 H1142 . 110.4 no
C111 . C114 H1142 . 146.7 no
C113 . C114 H1142 . 62.2 no
H1141 . C114 H1142 . 110.1 no
C117 . C114 H1143 . 109.8 no
C111 . C114 H1143 . 60.8 no
C113 . C114 H1143 . 169.8 no
H1133 . C114 H1143 . 111.9 no
H1141 . C114 H1143 . 107.6 no
H1142 . C114 H1143 . 109.1 no
C117 . C115 C111 . 62.1(6) yes
C117 . C115 C112 . 63.4(6) yes
C111 . C115 C112 . 125.48(18) yes
C117 . C115 H1151 . 109.5 no
C111 . C115 H1151 . 109.6 no
C112 . C115 H1151 . 87.2 no
C117 . C115 H1152 . 110.4 no
C111 . C115 H1152 . 141.3 no
C112 . C115 H1152 . 62.8 no
H1151 . C115 H1152 . 108.5 no
C117 . C115 H1153 . 111.1 no
C111 . C115 H1153 . 51.6 no
C112 . C115 H1153 . 164.8 no
H1151 . C115 H1153 . 107.9 no
H1152 . C115 H1153 . 109.4 no
C117 . C115 H1123 . 99.5 no
C111 . C115 H1123 . 144.0 no
C112 . C115 H1123 . 49.0 no
H1151 . C115 H1123 . 105.6 no
H1152 . C115 H1123 . 13.8 no
H1153 . C115 H1123 . 122.5 no
C117 . C116 C112 . 61.7(6) yes
C117 . C116 C113 . 54.8(5) yes
C112 . C116 C113 . 101.1(11) yes
C117 . C116 H1122 . 94.9 no
C112 . C116 H1122 . 39.1 no
C113 . C116 H1122 . 140.1 no
C117 . C116 H1161 . 109.6 no
C112 . C116 H1161 . 81.0 no
C113 . C116 H1161 . 80.9 no
H1122 . C116 H1161 . 87.4 no
C117 . C116 H1162 . 108.3 no
C112 . C116 H1162 . 70.0 no
C113 . C116 H1162 . 162.6 no
H1122 . C116 H1162 . 34.6 no
H1161 . C116 H1162 . 111.4 no
C117 . C116 H1163 . 107.6 no
C112 . C116 H1163 . 167.0 no
C113 . C116 H1163 . 76.0 no
H1122 . C116 H1163 . 143.2 no
H1161 . C116 H1163 . 110.7 no
H1162 . C116 H1163 . 109.2 no
C124 . C118 C122 . 74.5(5) yes
C124 . C118 H1181 . 107.7 no
C122 . C118 H1181 . 85.8 no
C124 . C118 H1182 . 108.3 no
C122 . C118 H1182 . 48.5 no
H1181 . C118 H1182 . 107.1 no
C124 . C118 H1183 . 110.5 no
C122 . C118 H1183 . 158.9 no
H1181 . C118 H1183 . 110.9 no
H1182 . C118 H1183 . 112.1 no
C124 . C118 H1221 . 94.0 no
H1182 . C118 H1221 . 80.1 no
H1183 . C118 H1221 . 145.9 no
C124 . C118 H1222 . 124.3 no
C122 . C118 H1222 . 74.1 no
H1181 . C118 H1222 . 114.5 no
H1183 . C118 H1222 . 86.9 no
H1221 . C118 H1222 . 98.7 no
C124 . C119 C123 . 67.0(5) yes
C124 . C119 H1191 . 111.2 no
C123 . C119 H1191 . 75.2 no
C124 . C119 H1192 . 111.3 no
C123 . C119 H1192 . 173.7 no
H1191 . C119 H1192 . 110.8 no
C124 . C119 H1193 . 109.1 no
C123 . C119 H1193 . 68.2 no
H1191 . C119 H1193 . 106.8 no
H1192 . C119 H1193 . 107.5 no
C124 . C119 H1232 . 119.5 no
C123 . C119 H1232 . 56.6 no
H1191 . C119 H1232 . 75.2 no
H1192 . C119 H1232 . 122.2 no
C124 . C120 C121 . 67.4(5) yes
C124 . C120 C123 . 58.2(5) yes
C121 . C120 C123 . 125.53(19) yes
C124 . C120 H1201 . 110.4 no
C121 . C120 H1201 . 107.5 no
C123 . C120 H1201 . 90.9 no
C124 . C120 H1202 . 109.6 no
C121 . C120 H1202 . 46.7 no
C123 . C120 H1202 . 158.6 no
H1201 . C120 H1202 . 110.3 no
C124 . C120 H1203 . 109.6 no
C121 . C120 H1203 . 142.1 no
C123 . C120 H1203 . 65.1 no
H1201 . C120 H1203 . 108.5 no
H1202 . C120 H1203 . 108.4 no
C124 . C120 H1211 . 94.7 no
C121 . C120 H1211 . 48.8 no
C123 . C120 H1211 . 131.9 no
H1201 . C120 H1211 . 60.0 no
H1202 . C120 H1211 . 62.0 no
C124 . C120 H1213 . 96.8 no
C121 . C120 H1213 . 48.0 no
C123 . C120 H1213 . 136.8 no
H1201 . C120 H1213 . 132.1 no
H1203 . C120 H1211 . 155.7 no
H1203 . C120 H1213 . 97.6 no
H1211 . C120 H1213 . 79.7 no
C124 . C121 C120 . 67.3(5) yes
C124 . C121 H1202 . 117.2 no
C120 . C121 H1202 . 55.3 no
C124 . C121 H1211 . 107.4 no
C120 . C121 H1211 . 71.4 no
H1202 . C121 H1211 . 78.1 no
C124 . C121 H1212 . 110.0 no
C120 . C121 H1212 . 177.2 no
H1202 . C121 H1212 . 127.3 no
H1211 . C121 H1212 . 109.4 no
C124 . C121 H1213 . 109.8 no
C120 . C121 H1213 . 69.5 no
H1211 . C121 H1213 . 107.7 no
H1212 . C121 H1213 . 112.5 no
C124 . C122 C118 . 74.5(5) yes
C124 . C122 H1181 . 95.9 no
C118 . C122 H1181 . 53.7 no
C124 . C122 H1182 . 126.1 no
C118 . C122 H1182 . 78.4 no
H1181 . C122 H1182 . 104.1 no
C124 . C122 H1221 . 109.5 no
C118 . C122 H1221 . 92.1 no
H1182 . C122 H1221 . 117.2 no
C124 . C122 H1222 . 110.3 no
C118 . C122 H1222 . 51.2 no
H1181 . C122 H1222 . 85.0 no
H1221 . C122 H1222 . 112.1 no
C124 . C122 H1223 . 108.0 no
C118 . C122 H1223 . 157.7 no
H1181 . C122 H1223 . 144.5 no
H1182 . C122 H1223 . 82.9 no
H1221 . C122 H1223 . 107.3 no
H1222 . C122 H1223 . 109.5 no
C124 . C123 C120 . 58.2(5) yes
C124 . C123 C119 . 67.1(5) yes
C120 . C123 C119 . 124.4(5) yes
C124 . C123 H1193 . 97.9 no
C120 . C123 H1193 . 143.2 no
C124 . C123 H1231 . 112.1 no
C120 . C123 H1231 . 83.1 no
C119 . C123 H1231 . 110.5 no
H1193 . C123 H1231 . 133.6 no
C124 . C123 H1232 . 109.8 no
C120 . C123 H1232 . 166.3 no
H1231 . C123 H1232 . 108.9 no
C124 . C123 H1233 . 110.1 no
C120 . C123 H1233 . 74.7 no
C119 . C123 H1233 . 137.2 no
H1193 . C123 H1233 . 90.9 no
H1231 . C123 H1233 . 109.5 no
H1232 . C123 H1233 . 106.2 no
Cl7 . C125 Cl8 . 86.7(6) yes
Cl7 . C125 Cl9 . 102.56(2) yes
Cl8 . C125 Cl9 . 91.5(7) yes
Cl7 . C125 Cl10 . 80.1(6) yes
Cl8 . C125 Cl10 . 102.56(2) yes
Cl8 . C125 Cl11 . 102.56(2) yes
Cl9 . C125 Cl11 . 128.0(5) yes
Cl10 . C125 Cl11 . 102.56(2) yes
Cl7 . C125 Cl12 . 102.56(2) yes
Cl9 . C125 Cl12 . 102.56(2) yes
Cl10 . C125 Cl12 . 119.9(6) yes
Cl11 . C125 Cl12 . 108.9(6) yes
Cl7 . C125 H1251 . 115.9 no
Cl8 . C125 H1251 . 137.3 no
Cl9 . C125 H1251 . 115.7 no
Cl10 . C125 H1251 . 116.2 no
Cl11 . C125 H1251 . 86.5 no
Cl7 . C125 H1252 . 147.3 no
Cl8 . C125 H1252 . 114.3 no
Cl9 . C125 H1252 . 101.7 no
Cl10 . C125 H1252 . 116.4 no
Cl11 . C125 H1252 . 116.4 no
Cl12 . C125 H1251 . 115.6 no
Cl12 . C125 H1252 . 93.2 no
Cl1 . C126 Cl2 . 112.9(8) yes
Cl1 . C126 Cl3 . 102.56(2) yes
Cl2 . C126 Cl3 . 102.559(19) yes
Cl2 . C126 Cl4 . 137.1(6) yes
Cl3 . C126 Cl4 . 70.4(4) yes
Cl1 . C126 Cl5 . 70.1(6) yes
Cl3 . C126 Cl5 . 122.3(6) yes
Cl4 . C126 Cl5 . 102.56(2) yes
Cl1 . C126 Cl6 . 126.0(6) yes
Cl2 . C126 Cl6 . 69.7(5) yes
Cl4 . C126 Cl6 . 102.56(2) yes
Cl5 . C126 Cl6 . 102.56(2) yes
Cl1 . C126 H1261 . 115.5 no
Cl2 . C126 H1261 . 104.9 no
Cl3 . C126 H1261 . 118.0 no
Cl4 . C126 H1261 . 115.9 no
Cl5 . C126 H1261 . 116.1 no
Cl1 . C126 H1262 . 115.5 no
Cl2 . C126 H1262 . 104.9 no
Cl3 . C126 H1262 . 118.0 no
Cl4 . C126 H1262 . 115.9 no
Cl5 . C126 H1262 . 116.1 no
Cl6 . C126 H1261 . 115.2 no
Cl6 . C126 H1262 . 115.2 no
C126 . Cl1 Cl4 . 71.6(3) yes
C126 . Cl1 Cl5 . 55.0(3) yes
Cl4 . Cl1 Cl5 . 119.4(6) yes
C126 . Cl2 Cl5 . 68.0(3) yes
C126 . Cl2 Cl6 . 55.1(2) yes
Cl5 . Cl2 Cl6 . 109.4(6) yes
C126 . Cl3 Cl4 . 54.7(2) yes
C126 . Cl3 Cl6 . 72.4(3) yes
Cl4 . Cl3 Cl6 . 122.3(5) yes
C126 . Cl4 Cl3 . 54.8(2) yes
C126 . Cl4 Cl1 . 71.5(3) yes
Cl3 . Cl4 Cl1 . 118.7(7) yes
C126 . Cl5 Cl1 . 54.9(3) yes
C126 . Cl5 Cl2 . 68.0(3) yes
Cl1 . Cl5 Cl2 . 121.4(4) yes
C126 . Cl6 Cl2 . 55.2(2) yes
C126 . Cl6 Br101 1_455 174.1(7) yes
Cl2 . Cl6 Br101 1_455 119.4(6) yes
C126 . Cl6 Cl3 . 72.6(3) yes
Cl2 . Cl6 Cl3 . 124.2(5) yes
Br101 1_455 Cl6 Cl3 . 111.4(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.066(7) yes
Zn1 N2 . 2.066(8) yes
Zn1 N3 . 2.055(8) yes
Zn1 N4 . 2.049(8) yes
Zn1 O1 . 2.093(7) yes
N1 C1 . 1.373(12) yes
N1 C4 . 1.374(11) yes
N2 C6 . 1.387(12) yes
N2 C9 . 1.374(13) yes
N3 C11 . 1.378(13) yes
N3 C14 . 1.377(12) yes
N4 C16 . 1.387(12) yes
N4 C19 . 1.386(12) yes
Br1 C40 . 1.8664(19) yes
Br101 Cl6 1_655 2.389(16) yes
Br101 C41 . 1.866(2) yes
Br101 H411 . 0.945 no
C1 C2 . 1.453(13) yes
C1 C20 . 1.394(14) yes
C2 C3 . 1.337(14) yes
C2 H21 . 0.956 no
C3 C4 . 1.447(13) yes
C3 H400 . 0.936 no
C4 C5 . 1.402(14) yes
C5 C6 . 1.388(14) yes
C5 C27 . 1.520(13) yes
C6 C7 . 1.440(14) yes
C7 C8 . 1.346(15) yes
C7 H71 . 0.950 no
C8 C9 . 1.437(14) yes
C8 H81 . 0.948 no
C9 C10 . 1.395(14) yes
C10 C11 . 1.405(14) yes
C10 C33 . 1.502(14) yes
C11 C12 . 1.441(14) yes
C12 C13 . 1.358(15) yes
C12 H121 . 0.932 no
C13 C14 . 1.461(14) yes
C13 H131 . 0.941 no
C14 C15 . 1.403(14) yes
C15 C16 . 1.387(13) yes
C15 C39 . 1.485(12) yes
C16 C17 . 1.447(14) yes
C17 C18 . 1.358(14) yes
C17 H171 . 0.946 no
C18 C19 . 1.427(13) yes
C18 H181 . 0.936 no
C19 C20 . 1.414(13) yes
C20 C21 . 1.494(14) yes
C21 C22 . 1.387(14) yes
C21 C26 . 1.383(15) yes
C22 C23 . 1.376(16) yes
C22 H221 . 0.965 no
C23 C24 . 1.428(17) yes
C23 C110 . 1.545(2) yes
C24 C25 . 1.374(15) yes
C24 H241 . 0.966 no
C25 C26 . 1.405(15) yes
C25 C130 . 1.545(2) yes
C26 H261 . 0.959 no
C27 C28 . 1.386(2) yes
C27 C32 . 1.386(2) yes
C28 C29 . 1.386(2) yes
C28 H281 . 0.941 no
C29 C30 . 1.386(2) yes
C29 H291 . 0.941 no
C30 C31 . 1.386(2) yes
C30 H301 . 0.937 no
C31 C32 . 1.386(2) yes
C31 H311 . 0.949 no
C32 H321 . 0.944 no
C33 C34 . 1.390(15) yes
C33 C38 . 1.383(16) yes
C34 C35 . 1.385(17) yes
C34 H341 . 0.972 no
C35 C36 . 1.368(18) yes
C35 C124 . 1.545(2) yes
C36 C37 . 1.388(18) yes
C36 H361 . 0.954 no
C37 C38 . 1.392(17) yes
C37 C117 . 1.545(2) yes
C38 H381 . 0.952 no
C39 C41 2_656 1.409(14) yes
C39 C40 . 1.404(13) yes
C40 C41 . 1.416(14) yes
C41 H411 . 0.942 no
C42 O1 . 1.435(2) yes
C42 H421 . 0.910 no
C42 H422 . 0.966 no
C42 H423 . 0.932 no
C43 O20 . 1.436(2) yes
C43 O21 . 1.436(2) yes
O1 H11 . 0.898 no
O20 O21 . 1.03(3) yes
C110 C104 . 1.537(2) yes
C110 C105 . 1.537(2) yes
C110 C106 . 1.537(2) yes
C110 C107 . 1.66(3) yes
C110 C108 . 1.46(3) yes
C110 C109 . 1.51(3) yes
C130 C101 . 1.537(2) yes
C130 C102 . 1.537(2) yes
C130 C103 . 1.537(2) yes
C124 C118 . 1.537(2) yes
C124 C119 . 1.537(2) yes
C124 C120 . 1.536(2) yes
C124 C121 . 1.537(2) yes
C124 C122 . 1.537(2) yes
C124 C123 . 1.536(2) yes
C117 C111 . 1.537(2) yes
C117 C112 . 1.536(2) yes
C117 C113 . 1.537(2) yes
C117 C114 . 1.536(2) yes
C117 C115 . 1.537(2) yes
C117 C116 . 1.537(2) yes
C101 H1011 . 0.962 no
C101 H1012 . 0.957 no
C101 H1013 . 0.973 no
C102 H1021 . 0.969 no
C102 H1022 . 0.974 no
C102 H1023 . 0.957 no
C103 H1031 . 0.963 no
C103 H1032 . 0.980 no
C103 H1033 . 0.953 no
C104 H1072 . 0.864 no
C104 H1041 . 1.031 no
C104 H1042 . 0.989 no
C104 H1043 . 0.974 no
C105 C108 . 0.78(3) yes
C105 H1082 . 0.628 no
C105 H1051 . 0.955 no
C105 H1052 . 1.042 no
C105 H1053 . 1.010 no
C106 H1091 . 1.107 no
C106 H1093 . 0.780 no
C106 H1061 . 0.998 no
C106 H1062 . 1.023 no
C106 H1063 . 0.986 no
C107 H1071 . 0.977 no
C107 H1072 . 1.059 no
C107 H1073 . 1.022 no
C107 H1041 . 1.254 no
C107 H1043 . 0.657 no
C108 H1081 . 1.003 no
C108 H1082 . 1.023 no
C108 H1083 . 1.001 no
C108 H1051 . 1.144 no
C108 H1053 . 0.986 no
C109 H1091 . 1.005 no
C109 H1092 . 1.034 no
C109 H1093 . 1.008 no
C109 H1061 . 1.172 no
C109 H1062 . 0.723 no
C111 C115 . 1.44(3) yes
C111 H1111 . 0.984 no
C111 H1112 . 0.978 no
C111 H1113 . 1.070 no
C111 H1153 . 1.133 no
C112 C115 . 1.37(3) yes
C112 C116 . 1.46(3) yes
C112 H1152 . 1.277 no
C112 H1121 . 0.997 no
C112 H1122 . 0.930 no
C112 H1123 . 1.078 no
C113 H1131 . 1.036 no
C113 H1132 . 1.002 no
C113 H1133 . 0.960 no
C114 H1133 . 0.852 no
C114 H1141 . 1.006 no
C114 H1142 . 0.986 no
C114 H1143 . 1.018 no
C115 H1151 . 1.016 no
C115 H1152 . 0.997 no
C115 H1153 . 1.004 no
C115 H1123 . 1.198 no
C116 H1161 . 0.979 no
C116 H1162 . 0.998 no
C116 H1163 . 1.006 no
C118 C122 . 0.82(3) yes
C118 H1181 . 1.022 no
C118 H1182 . 1.008 no
C118 H1183 . 0.960 no
C118 H1222 . 0.785 no
C119 C123 . 1.20(2) yes
C119 H1191 . 0.996 no
C119 H1192 . 0.988 no
C119 H1193 . 1.038 no
C119 H1232 . 0.883 no
C120 C121 . 1.18(3) yes
C120 C123 . 1.62(2) yes
C120 H1201 . 0.994 no
C120 H1202 . 0.996 no
C120 H1203 . 1.017 no
C120 H1211 . 1.297 no
C120 H1213 . 1.251 no
C121 H1202 . 0.882 no
C121 H1211 . 1.030 no
C121 H1212 . 0.971 no
C121 H1213 . 0.993 no
C122 H1181 . 1.264 no
C122 H1182 . 0.771 no
C122 H1221 . 0.999 no
C122 H1222 . 0.970 no
C122 H1223 . 1.029 no
C123 H1193 . 1.261 no
C123 H1231 . 0.982 no
C123 H1232 . 1.025 no
C123 H1233 . 1.017 no
C125 Cl7 . 1.824(2) yes
C125 Cl8 . 1.825(2) yes
C125 Cl9 . 1.825(2) yes
C125 Cl10 . 1.826(2) yes
C125 Cl11 . 1.826(2) yes
C125 Cl12 . 1.825(2) yes
C125 H1251 . 1.016 no
C125 H1252 . 1.016 no
C126 Cl1 . 1.823(2) yes
C126 Cl2 . 1.824(2) yes
C126 Cl3 . 1.826(2) yes
C126 Cl4 . 1.824(2) yes
C126 Cl5 . 1.825(2) yes
C126 Cl6 . 1.823(2) yes
C126 H1261 . 0.990 no
C126 H1262 . 0.990 no
Cl1 Cl4 . 1.155(14) yes
Cl1 Cl5 . 2.096(15) yes
Cl2 Cl5 . 1.367(16) yes
Cl2 Cl6 . 2.083(12) yes
Cl3 Cl4 . 2.105(11) yes
Cl3 Cl6 . 1.096(13) yes
Cl7 Cl8 . 2.504(15) yes
Cl7 Cl10 . 2.349(14) yes
