#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:12:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/63/7216360.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_7216360
loop_
_publ_author_name
'Fernando, Isurika R.'
'Mo, Yirong'
'Mezei, Gellert'
_publ_section_title
;
 Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in
 situ generated anionic metal halide complexes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7320
_journal_paper_doi               10.1039/C4CE00789A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C56 H60 Br6 N4 O10 Zn2'
_chemical_formula_weight         1559.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.7990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5924(2)
_cell_length_b                   16.3095(2)
_cell_length_c                   21.2570(2)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.36
_cell_volume                     5991.12(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            162070
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.861
_exptl_absorpt_correction_T_max  0.6421
_exptl_absorpt_correction_T_min  0.3234
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         17520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+9.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                11007
_reflns_number_total             17520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           2(ZnBr3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7216357--7216370.cif.
;
_cod_original_cell_volume        5991.11(11)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7216360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br1 Br 0.48564(2) 0.10439(3) 0.66173(2) 0.03128(10) Uani 1 1 d . . .
Br2 Br 0.43460(2) 0.18133(3) 0.829558(19) 0.02921(10) Uani 1 1 d . . .
Br3 Br 0.30652(3) 0.00782(3) 0.72525(2) 0.03096(10) Uani 1 1 d . . .
Br4 Br 0.10003(3) 0.84408(3) 0.18298(2) 0.03274(11) Uani 1 1 d . . .
Br5 Br 0.22322(3) 1.04128(3) 0.26816(2) 0.03258(10) Uani 1 1 d . . .
Br6 Br 0.05647(3) 0.93766(4) 0.34087(2) 0.04476(13) Uani 1 1 d . . .
Zn1 Zn 0.39055(3) 0.12364(3) 0.72616(2) 0.02250(10) Uani 1 1 d . . .
Zn2 Zn 0.15103(3) 0.91941(3) 0.27773(2) 0.02774(11) Uani 1 1 d . . .
O1 O 0.08691(16) 0.75864(18) 0.98060(13) 0.0309(7) Uani 1 1 d . . .
O3 O 0.15396(17) 1.06473(19) 0.85046(15) 0.0372(7) Uani 1 1 d . . .
O4 O 0.18288(19) 1.2282(2) 0.86649(16) 0.0431(8) Uani 1 1 d . . .
O5 O 0.1566(2) 1.3395(2) 0.96010(19) 0.0662(12) Uani 1 1 d . . .
O6 O 0.37501(17) 1.00741(18) 0.14350(13) 0.0314(7) Uani 1 1 d . . .
O7 O 0.33649(18) 0.82881(18) 0.13149(13) 0.0333(7) Uani 1 1 d . . .
O8 O 0.3199(2) 0.6810(2) 0.05882(16) 0.0535(10) Uani 1 1 d . . .
O9 O 0.3496(2) 0.5735(2) -0.03942(15) 0.0426(8) Uani 1 1 d . . .
O10 O 0.53147(19) 1.3049(2) 0.06565(16) 0.0425(8) Uani 1 1 d . . .
N1 N 0.31410(18) 0.2114(2) 0.67983(14) 0.0211(7) Uani 1 1 d . . .
N2 N 0.15011(17) 0.37440(18) 0.57993(14) 0.0179(6) Uani 1 1 d . . .
N3 N 0.37210(18) 0.65257(19) 0.42891(15) 0.0209(7) Uani 1 1 d . . .
N4 N 0.22853(19) 0.8343(2) 0.32960(16) 0.0278(8) Uani 1 1 d . . .
C1 C 0.3098(2) 0.2886(2) 0.70016(18) 0.0213(8) Uani 1 1 d . . .
H1 H 0.3437 0.3051 0.7369 0.026 Uiso 1 1 calc R . .
C2 C 0.2575(2) 0.3445(2) 0.66904(17) 0.0210(8) Uani 1 1 d . . .
H2 H 0.2555 0.3976 0.6845 0.025 Uiso 1 1 calc R . .
C3 C 0.2078(2) 0.3192(2) 0.61392(17) 0.0195(8) Uani 1 1 d . . .
C4 C 0.2121(2) 0.2399(2) 0.59222(19) 0.0287(9) Uani 1 1 d . . .
H4 H 0.1793 0.2218 0.5554 0.034 Uiso 1 1 calc R . .
C5 C 0.2663(2) 0.1883(3) 0.6265(2) 0.0298(9) Uani 1 1 d . . .
H5 H 0.2697 0.1349 0.6119 0.036 Uiso 1 1 calc R . .
C6 C 0.1218(2) 0.4361(2) 0.61175(17) 0.0202(8) Uani 1 1 d . . .
H6 H 0.1416 0.4442 0.6550 0.024 Uiso 1 1 calc R . .
C7 C 0.0647(2) 0.4862(2) 0.58092(17) 0.0208(8) Uani 1 1 d . . .
H7 H 0.0472 0.5292 0.6031 0.025 Uiso 1 1 calc R . .
C8 C 0.0324(2) 0.4739(2) 0.51665(17) 0.0176(7) Uani 1 1 d . . .
C9 C 0.0641(2) 0.4116(2) 0.48439(18) 0.0212(8) Uani 1 1 d . . .
H9 H 0.0452 0.4026 0.4411 0.025 Uiso 1 1 calc R . .
C10 C 0.1225(2) 0.3639(2) 0.51647(17) 0.0212(8) Uani 1 1 d . . .
H10 H 0.1439 0.3235 0.4943 0.025 Uiso 1 1 calc R . .
C11 C 0.3791(2) 0.5824(2) 0.39718(18) 0.0226(8) Uani 1 1 d . . .
H11 H 0.3506 0.5753 0.3561 0.027 Uiso 1 1 calc R . .
C12 C 0.4276(2) 0.5216(2) 0.42472(17) 0.0218(8) Uani 1 1 d . . .
H12 H 0.4307 0.4727 0.4027 0.026 Uiso 1 1 calc R . .
C13 C 0.4726(2) 0.5322(2) 0.48553(17) 0.0179(7) Uani 1 1 d . . .
C14 C 0.4627(2) 0.6051(2) 0.51756(18) 0.0217(8) Uani 1 1 d . . .
H14 H 0.4901 0.6135 0.5589 0.026 Uiso 1 1 calc R . .
C15 C 0.4127(2) 0.6648(2) 0.48862(18) 0.0228(8) Uani 1 1 d . . .
H15 H 0.4069 0.7133 0.5102 0.027 Uiso 1 1 calc R . .
C16 C 0.2047(2) 0.7570(3) 0.3300(2) 0.0311(10) Uani 1 1 d . . .
H16 H 0.1556 0.7438 0.3075 0.037 Uiso 1 1 calc R . .
C17 C 0.2497(2) 0.6952(3) 0.36265(19) 0.0282(9) Uani 1 1 d . . .
H17 H 0.2320 0.6414 0.3620 0.034 Uiso 1 1 calc R . .
C18 C 0.3220(2) 0.7169(2) 0.39625(18) 0.0231(8) Uani 1 1 d . . .
C19 C 0.3484(2) 0.7963(2) 0.39729(19) 0.0267(9) Uani 1 1 d . . .
H19 H 0.3969 0.8111 0.4199 0.032 Uiso 1 1 calc R . .
C20 C 0.2983(3) 0.8535(3) 0.3627(2) 0.0312(10) Uani 1 1 d . . .
H20 H 0.3145 0.9078 0.3627 0.037 Uiso 1 1 calc R . .
C21 C 0.1256(2) 0.8303(3) 0.97711(19) 0.0273(9) Uani 1 1 d . . .
C22 C 0.1821(2) 0.8602(3) 1.0240(2) 0.0285(9) Uani 1 1 d . . .
H22 H 0.1973 0.8309 1.0618 0.034 Uiso 1 1 calc R . .
C23 C 0.2172(2) 0.9354(3) 1.0153(2) 0.0307(10) Uani 1 1 d . . .
H23 H 0.2557 0.9554 1.0478 0.037 Uiso 1 1 calc R . .
C24 C 0.1965(2) 0.9800(3) 0.9604(2) 0.0288(9) Uani 1 1 d . . .
H24 H 0.2209 1.0295 0.9554 0.035 Uiso 1 1 calc R . .
C25 C 0.1375(2) 0.9499(3) 0.91135(19) 0.0261(9) Uani 1 1 d . . .
C26 C 0.1015(2) 0.8737(3) 0.91859(18) 0.0249(9) Uani 1 1 d . . .
C27 C 0.0436(2) 0.8431(3) 0.86831(19) 0.0283(9) Uani 1 1 d . . .
H27 H 0.0209 0.7924 0.8722 0.034 Uiso 1 1 calc R . .
C28 C 0.0216(2) 0.8893(3) 0.8139(2) 0.0327(10) Uani 1 1 d . . .
H28 H -0.0170 0.8697 0.7814 0.039 Uiso 1 1 calc R . .
C29 C 0.0560(2) 0.9651(3) 0.8061(2) 0.0331(10) Uani 1 1 d . . .
H29 H 0.0397 0.9957 0.7691 0.040 Uiso 1 1 calc R . .
C30 C 0.1141(2) 0.9945(3) 0.8534(2) 0.0304(9) Uani 1 1 d . . .
C31 C 0.1310(3) 1.1192(3) 0.7972(2) 0.0384(11) Uani 1 1 d . . .
H31A H 0.0786 1.1384 0.7959 0.046 Uiso 1 1 calc R . .
H31B H 0.1332 1.0914 0.7573 0.046 Uiso 1 1 calc R . .
C32 C 0.1864(3) 1.1890(3) 0.8073(2) 0.0386(11) Uani 1 1 d . . .
H32A H 0.2385 1.1692 0.8077 0.046 Uiso 1 1 calc R . .
H32B H 0.1735 1.2280 0.7724 0.046 Uiso 1 1 calc R . .
C33 C 0.2287(3) 1.2995(3) 0.8768(2) 0.0423(12) Uani 1 1 d . . .
H33A H 0.2070 1.3419 0.8467 0.051 Uiso 1 1 calc R . .
H33B H 0.2808 1.2877 0.8704 0.051 Uiso 1 1 calc R . .
C34 C 0.2306(3) 1.3282(4) 0.9441(3) 0.0557(15) Uani 1 1 d . . .
H34A H 0.2591 1.2885 0.9733 0.067 Uiso 1 1 calc R . .
H34B H 0.2585 1.3797 0.9503 0.067 Uiso 1 1 calc R . .
C35 C 0.1137(3) 1.4057(3) 0.9286(3) 0.0471(13) Uani 1 1 d . . .
H35A H 0.0921 1.3909 0.8847 0.056 Uiso 1 1 calc R . .
H35B H 0.1469 1.4531 0.9282 0.056 Uiso 1 1 calc R . .
C38 C 0.1121(3) 0.7093(3) 1.0369(2) 0.0385(11) Uani 1 1 d . A .
H38A H 0.0983 0.7356 1.0741 0.046 Uiso 1 1 calc R . .
H38B H 0.1678 0.7024 1.0444 0.046 Uiso 1 1 calc R . .
C39 C 0.4254(2) 1.0715(3) 0.1551(2) 0.0299(9) Uani 1 1 d . . .
C40 C 0.4756(2) 1.0850(3) 0.2122(2) 0.0334(10) Uani 1 1 d . . .
H40 H 0.4773 1.0486 0.2461 0.040 Uiso 1 1 calc R . .
C41 C 0.5246(3) 1.1545(3) 0.2191(2) 0.0349(10) Uani 1 1 d . . .
H41 H 0.5573 1.1641 0.2582 0.042 Uiso 1 1 calc R . .
C42 C 0.5248(2) 1.2082(3) 0.1691(2) 0.0342(10) Uani 1 1 d . . .
H42 H 0.5577 1.2534 0.1743 0.041 Uiso 1 1 calc R . .
C43 C 0.4746(2) 1.1942(3) 0.1098(2) 0.0301(10) Uani 1 1 d . . .
C44 C 0.4233(2) 1.1266(3) 0.10230(19) 0.0300(9) Uani 1 1 d . . .
C45 C 0.3712(3) 1.1148(3) 0.0433(2) 0.0320(10) Uani 1 1 d . . .
H45 H 0.3369 1.0708 0.0383 0.038 Uiso 1 1 calc R . .
C46 C 0.3718(3) 1.1685(3) -0.0059(2) 0.0373(11) Uani 1 1 d . . .
H46 H 0.3368 1.1611 -0.0441 0.045 Uiso 1 1 calc R . .
C47 C 0.4239(3) 1.2346(3) -0.0005(2) 0.0397(12) Uani 1 1 d . . .
H47 H 0.4237 1.2699 -0.0349 0.048 Uiso 1 1 calc R . .
C48 C 0.4753(3) 1.2466(3) 0.0564(2) 0.0347(10) Uani 1 1 d . . .
C49 C 0.5172(3) 1.3788(3) 0.0290(2) 0.0475(13) Uani 1 1 d . . .
H49A H 0.4660 1.3997 0.0306 0.057 Uiso 1 1 calc R . .
H49B H 0.5204 1.3684 -0.0154 0.057 Uiso 1 1 calc R . .
C50 C 0.4208(3) 0.5593(3) -0.0586(2) 0.0453(13) Uani 1 1 d . . .
H50A H 0.4135 0.5626 -0.1049 0.054 Uiso 1 1 calc R . .
H50B H 0.4385 0.5043 -0.0459 0.054 Uiso 1 1 calc R . .
C51 C 0.3473(3) 0.5456(3) 0.0231(2) 0.0428(12) Uani 1 1 d . . .
H51A H 0.3985 0.5486 0.0495 0.051 Uiso 1 1 calc R . .
H51B H 0.3303 0.4889 0.0217 0.051 Uiso 1 1 calc R . .
C52 C 0.2926(3) 0.5980(3) 0.0507(2) 0.0449(12) Uani 1 1 d . . .
H52A H 0.2424 0.5972 0.0226 0.054 Uiso 1 1 calc R . .
H52B H 0.2865 0.5759 0.0918 0.054 Uiso 1 1 calc R . .
C53 C 0.3806(3) 0.6948(3) 0.1128(2) 0.0442(12) Uani 1 1 d . . .
H53A H 0.4248 0.7188 0.0984 0.053 Uiso 1 1 calc R . .
H53B H 0.3967 0.6429 0.1332 0.053 Uiso 1 1 calc R . .
C54 C 0.3544(3) 0.7507(3) 0.1600(2) 0.0381(11) Uani 1 1 d . . .
H54A H 0.3090 0.7280 0.1734 0.046 Uiso 1 1 calc R . .
H54B H 0.3949 0.7562 0.1976 0.046 Uiso 1 1 calc R . .
C55 C 0.3163(3) 0.8873(3) 0.1761(2) 0.0341(10) Uani 1 1 d . . .
H55A H 0.3072 0.8586 0.2140 0.041 Uiso 1 1 calc R . .
H55B H 0.2687 0.9146 0.1569 0.041 Uiso 1 1 calc R . .
C56 C 0.3778(2) 0.9496(3) 0.19515(19) 0.0309(10) Uani 1 1 d . . .
H56A H 0.3698 0.9778 0.2336 0.037 Uiso 1 1 calc R . .
H56B H 0.4281 0.9232 0.2042 0.037 Uiso 1 1 calc R . .
O2B O -0.0031(6) 0.6188(6) 1.0187(5) 0.032(2) Uani 0.476(13) 1 d P A 2
O2A O -0.0090(5) 0.6484(5) 1.0381(5) 0.035(2) Uani 0.524(13) 1 d P A 1
C36B C -0.0220(6) 0.6115(7) 1.0809(6) 0.041(4) Uani 0.476(13) 1 d P . 2
H36A H -0.0089 0.6616 1.1050 0.050 Uiso 0.476(13) 1 calc PR A 2
H36B H 0.0067 0.5666 1.1042 0.050 Uiso 0.476(13) 1 calc PR A 2
C36A C -0.0527(6) 0.5757(6) 1.0372(6) 0.041(3) Uani 0.524(13) 1 d P . 1
H36C H -0.0207 0.5315 1.0580 0.050 Uiso 0.524(13) 1 calc PR A 1
H36D H -0.0740 0.5596 0.9936 0.050 Uiso 0.524(13) 1 calc PR A 1
C37 C 0.0729(3) 0.6281(3) 1.0255(3) 0.0465(13) Uani 1 1 d . . .
H37A H 0.0983 0.5870 1.0551 0.056 Uiso 1 1 calc R A 1
H37B H 0.0711 0.6095 0.9819 0.056 Uiso 1 1 calc R A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 Zn1 Br1 106.31(8) . .
N1 Zn1 Br2 103.57(9) . .
Br1 Zn1 Br2 116.24(2) . .
N1 Zn1 Br3 101.26(9) . .
Br1 Zn1 Br3 113.05(2) . .
Br2 Zn1 Br3 114.34(2) . .
N4 Zn2 Br6 104.07(9) . .
N4 Zn2 Br4 101.94(10) . .
Br6 Zn2 Br4 110.71(3) . .
N4 Zn2 Br5 106.89(10) . .
Br6 Zn2 Br5 112.88(3) . .
Br4 Zn2 Br5 118.60(2) . .
C21 O1 C38 116.5(3) . .
C30 O3 C31 119.3(3) . .
C33 O4 C32 112.9(3) . .
C35 O5 C34 114.7(4) . .
C39 O6 C56 115.8(3) . .
C54 O7 C55 112.1(3) . .
C53 O8 C52 115.3(4) . .
C50 O9 C51 113.8(4) . .
C48 O10 C49 117.5(4) . .
C5 N1 C1 118.4(3) . .
C5 N1 Zn1 117.2(3) . .
C1 N1 Zn1 124.4(3) . .
C6 N2 C10 119.5(3) . .
C6 N2 C3 120.1(3) . .
C10 N2 C3 120.4(3) . .
C11 N3 C15 121.0(3) . .
C11 N3 C18 118.4(3) . .
C15 N3 C18 120.5(3) . .
C16 N4 C20 118.7(4) . .
C16 N4 Zn2 117.0(3) . .
C20 N4 Zn2 124.3(3) . .
N1 C1 C2 122.8(4) . .
C1 C2 C3 118.0(4) . .
C4 C3 C2 119.6(4) . .
C4 C3 N2 119.7(3) . .
C2 C3 N2 120.7(3) . .
C5 C4 C3 118.3(4) . .
N1 C5 C4 122.8(4) . .
N2 C6 C7 120.7(3) . .
C6 C7 C8 120.9(3) . .
C7 C8 C9 117.3(3) . .
C7 C8 C8 121.3(4) . 3_566
C9 C8 C8 121.4(4) . 3_566
C10 C9 C8 120.0(3) . .
N2 C10 C9 121.4(3) . .
N3 C11 C12 120.7(3) . .
C11 C12 C13 120.4(4) . .
C12 C13 C14 117.2(3) . .
C12 C13 C13 120.6(4) . 3_666
C14 C13 C13 122.2(4) . 3_666
C15 C14 C13 120.7(3) . .
N3 C15 C14 119.8(4) . .
N4 C16 C17 122.8(4) . .
C16 C17 C18 117.2(4) . .
C19 C18 C17 121.6(4) . .
C19 C18 N3 119.8(4) . .
C17 C18 N3 118.5(4) . .
C18 C19 C20 116.4(4) . .
N4 C20 C19 123.3(4) . .
O1 C21 C22 124.9(4) . .
O1 C21 C26 113.8(4) . .
C22 C21 C26 121.3(4) . .
C21 C22 C23 119.9(4) . .
C24 C23 C22 121.6(4) . .
C23 C24 C25 119.2(4) . .
C24 C25 C26 120.3(4) . .
C24 C25 C30 121.0(4) . .
C26 C25 C30 118.6(4) . .
C25 C26 C27 119.9(4) . .
C25 C26 C21 117.7(4) . .
C27 C26 C21 122.4(4) . .
C28 C27 C26 119.3(4) . .
C27 C28 C29 121.6(4) . .
C30 C29 C28 119.9(4) . .
O3 C30 C29 125.5(4) . .
O3 C30 C25 113.9(4) . .
C29 C30 C25 120.6(4) . .
O3 C31 C32 106.3(4) . .
O4 C32 C31 109.5(4) . .
O4 C33 C34 108.4(4) . .
O5 C34 C33 114.4(5) . .
O5 C35 C36A 107.8(5) . 3_577
O5 C35 C36B 111.1(5) . 3_577
C36A C35 C36B 43.6(5) 3_577 3_577
O1 C38 C37 107.4(4) . .
O6 C39 C40 124.8(4) . .
O6 C39 C44 114.8(4) . .
C40 C39 C44 120.4(4) . .
C39 C40 C41 119.8(4) . .
C42 C41 C40 121.3(4) . .
C41 C42 C43 119.5(4) . .
C44 C43 C42 120.3(4) . .
C44 C43 C48 118.6(4) . .
C42 C43 C48 121.0(4) . .
C43 C44 C45 119.9(4) . .
C43 C44 C39 118.6(4) . .
C45 C44 C39 121.5(4) . .
C46 C45 C44 119.5(4) . .
C45 C46 C47 121.8(4) . .
C48 C47 C46 119.4(4) . .
O10 C48 C47 124.4(4) . .
O10 C48 C43 114.8(4) . .
C47 C48 C43 120.7(5) . .
O10 C49 C50 107.1(4) . 3_675
O9 C50 C49 112.1(4) . 3_675
O9 C51 C52 108.7(4) . .
O8 C52 C51 111.3(4) . .
O8 C53 C54 110.9(4) . .
O7 C54 C53 109.4(4) . .
O7 C55 C56 112.2(4) . .
O6 C56 C55 108.7(3) . .
C37 O2B C36B 108.2(9) . .
C36A O2A C37 110.0(7) . .
O2B C36B C35 107.4(9) . 3_577
O2A C36A C35 105.9(9) . 3_577
O2B C37 C38 123.1(6) . .
O2B C37 O2A 24.8(4) . .
C38 C37 O2A 101.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Zn1 2.3731(6) .
Br2 Zn1 2.3829(6) .
Br3 Zn1 2.3966(6) .
Br4 Zn2 2.3862(7) .
Br5 Zn2 2.3878(7) .
Br6 Zn2 2.3439(7) .
Zn1 N1 2.081(3) .
Zn2 N4 2.106(3) .
O1 C21 1.362(5) .
O1 C38 1.441(5) .
O3 C30 1.351(5) .
O3 C31 1.435(5) .
O4 C33 1.409(6) .
O4 C32 1.424(6) .
O5 C35 1.413(6) .
O5 C34 1.418(6) .
O6 C39 1.362(5) .
O6 C56 1.441(5) .
O7 C54 1.420(5) .
O7 C55 1.435(5) .
O8 C53 1.431(5) .
O8 C52 1.436(6) .
O9 C50 1.407(6) .
O9 C51 1.412(5) .
O10 C48 1.359(6) .
O10 C49 1.431(6) .
N1 C5 1.334(5) .
N1 C1 1.338(5) .
N2 C6 1.357(5) .
N2 C10 1.356(5) .
N2 C3 1.444(5) .
N3 C11 1.345(5) .
N3 C15 1.349(5) .
N3 C18 1.459(5) .
N4 C16 1.330(5) .
N4 C20 1.333(5) .
C1 C2 1.374(5) .
C2 C3 1.387(5) .
C3 C4 1.381(5) .
C4 C5 1.373(6) .
C6 C7 1.364(5) .
C7 C8 1.392(5) .
C8 C9 1.399(5) .
C8 C8 1.491(7) 3_566
C9 C10 1.366(5) .
C11 C12 1.368(5) .
C12 C13 1.394(5) .
C13 C14 1.398(5) .
C13 C13 1.479(7) 3_666
C14 C15 1.376(5) .
C16 C17 1.385(6) .
C17 C18 1.383(6) .
C18 C19 1.375(6) .
C19 C20 1.394(6) .
C21 C22 1.359(6) .
C21 C26 1.425(6) .
C22 C23 1.401(6) .
C23 C24 1.365(6) .
C24 C25 1.415(6) .
C25 C26 1.417(6) .
C25 C30 1.422(6) .
C26 C27 1.421(6) .
C27 C28 1.374(6) .
C28 C29 1.400(6) .
C29 C30 1.377(6) .
C31 C32 1.489(7) .
C33 C34 1.500(7) .
C35 C36A 1.435(11) 3_577
C35 C36B 1.612(12) 3_577
C38 C37 1.491(7) .
C39 C40 1.379(6) .
C39 C44 1.434(6) .
C40 C41 1.415(6) .
C41 C42 1.378(6) .
C42 C43 1.417(6) .
C43 C44 1.414(6) .
C43 C48 1.422(6) .
C44 C45 1.421(6) .
C45 C46 1.367(6) .
C46 C47 1.405(7) .
C47 C48 1.382(6) .
C49 C50 1.533(7) 3_675
C50 C49 1.533(7) 3_675
C51 C52 1.487(7) .
C53 C54 1.492(6) .
C55 C56 1.484(6) .
O2B C37 1.327(11) .
O2B C36B 1.428(15) .
O2A C36A 1.411(14) .
O2A C37 1.549(10) .
C36B C35 1.612(12) 3_577
C36A C35 1.435(10) 3_577
