#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322238.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_4322238
loop_
_publ_author_name
'Carla Bazzicalupi'
'Andrea Bencini'
'Emanuela Berni'
'Antonio Bianchi'
'Valentina Fedi'
'Vieri Fusi'
'Claudia Giorgi'
'Piero Paoletti'
'Barbara Valtancoli'
_publ_section_title
;
 Carboxy and Diphosphate Ester Hydrolysis by a Dizinc Complex with a New
 Alcohol-Pendant Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4115
_journal_page_last               4122
_journal_paper_doi               10.1021/ic9902929
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety
;
(Zn 2+)2, C22 H49 N6 O5 -, (Br -)2, B C24 H20 -, C H4 O
;
_chemical_formula_structural
;
(Zn)2 (C22 H49 N6 O5) (Br)2 (B C24 H20) (C H3 O)
;
_chemical_formula_sum            'C47 H73 B Br2 N6 O6 Zn2'
_chemical_formula_weight         1119.48
_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
_cell_angle_alpha                112.23(5)
_cell_angle_beta                 98.45(8)
_cell_angle_gamma                101.13(9)
_cell_formula_units_Z            2
_cell_length_a                   12.329(7)
_cell_length_b                   14.501(9)
_cell_length_c                   18.504(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     2915(4)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993), PARST93 (Nardelli, 1993)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altamore, 1993)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5571
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_obs          0.0822
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1401P)²+8.4527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2805
_refine_ls_wR_factor_obs         0.2202
_reflns_number_observed          2963
_reflns_number_total             5351
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902929.cif
_cod_data_source_block           '[Zn2LBr2]BPh4.CH3OH'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+8.4527P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+8.4527P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2915.3(28)
_cod_database_code               4322238
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.1486(2) 0.1186(2) 0.30344(12) 0.0462(7) Uani 1 d . .
Zn2 Zn -0.1138(2) -0.0544(2) 0.28032(14) 0.0559(7) Uani 1 d . .
Br1 Br 0.1098(2) -0.0491(2) 0.18219(12) 0.0624(7) Uani 1 d . .
Br2 Br -0.2570(2) -0.0432(2) 0.3572(2) 0.0961(10) Uani 1 d . .
N1 N 0.1817(13) 0.2618(10) 0.4107(9) 0.053(4) Uani 1 d . .
C1 C 0.1668(16) 0.3432(15) 0.3844(13) 0.066(6) Uani 1 d . .
H1A H 0.2088(16) 0.4102(15) 0.4270(13) 0.086(10) Uiso 1 calc R .
H1B H 0.0868(16) 0.3415(15) 0.3743(13) 0.086(10) Uiso 1 calc R .
C2 C 0.2072(20) 0.3300(15) 0.3101(12) 0.071(6) Uani 1 d . .
H2A H 0.2898(20) 0.3482(15) 0.3234(12) 0.086(10) Uiso 1 calc R .
H2B H 0.1834(20) 0.3768(15) 0.2892(12) 0.086(10) Uiso 1 calc R .
N2 N 0.1615(13) 0.2209(11) 0.2465(9) 0.053(4) Uani 1 d . .
H2 H 0.0892(13) 0.2147(11) 0.2220(9) 0.086(10) Uiso 1 calc R .
C3 C 0.2249(17) 0.2005(17) 0.1848(13) 0.072(7) Uani 1 d . .
H3A H 0.1985(17) 0.1274(17) 0.1490(13) 0.086(10) Uiso 1 calc R .
H3B H 0.3046(17) 0.2151(17) 0.2104(13) 0.086(10) Uiso 1 calc R .
C4 C 0.2159(19) 0.2634(18) 0.1335(14) 0.079(7) Uani 1 d . .
H4A H 0.2642(19) 0.3336(18) 0.1640(14) 0.086(10) Uiso 1 calc R .
H4B H 0.2420(19) 0.2321(18) 0.0853(14) 0.086(10) Uiso 1 calc R .
O1 O 0.1028(14) 0.2653(13) 0.1123(10) 0.096(5) Uani 1 d . .
C5 C 0.0314(34) 0.1902(31) 0.0509(23) 0.074(11) Uiso 0.70 d P .
H5A H 0.0634 0.1180 0.0471 0.086(10) Uiso 0.70 d P .
H5B H 0.0393 0.1827 -0.0021 0.086(10) Uiso 0.70 d P .
C5' C 0.0449(49) 0.1416(51) 0.0443(35) 0.038(17) Uiso 0.30 d P .
H5C H 0.0659 0.1050 0.0464 0.086(10) Uiso 0.30 d P .
H5D H 0.0446 0.1625 -0.0101 0.086(10) Uiso 0.30 d P .
C6 C -0.0859(20) 0.1587(20) 0.0553(15) 0.096(8) Uani 1 d . .
H6A H -0.1078 0.2212 0.0646 0.086(10) Uiso 0.70 d P .
H6B H -0.1330 0.1039 0.0054 0.086(10) Uiso 0.70 d P .
H6C H -0.0976 0.2241 0.0666 0.086(10) Uiso 0.30 d P .
H6D H -0.1388 0.1062 0.0066 0.086(10) Uiso 0.30 d P .
O2 O -0.0910(11) 0.1295(11) 0.1207(8) 0.073(4) Uani 1 d . .
C7 C -0.2004(17) 0.1166(17) 0.1381(13) 0.075(6) Uani 1 d . .
H7A H -0.2579(17) 0.0681(17) 0.0898(13) 0.086(10) Uiso 1 calc R .
H7B H -0.2191(17) 0.1823(17) 0.1567(13) 0.086(10) Uiso 1 calc R .
C8 C -0.1985(17) 0.0773(16) 0.2007(13) 0.067(6) Uani 1 d . .
H8A H -0.1452(17) 0.1296(16) 0.2496(13) 0.086(10) Uiso 1 calc R .
H8B H -0.2735(17) 0.0680(16) 0.2116(13) 0.086(10) Uiso 1 calc R .
N3 N -0.1678(13) -0.0187(13) 0.1816(10) 0.065(5) Uani 1 d . .
H3 H -0.1049(13) -0.0099(13) 0.1619(10) 0.086(10) Uiso 1 calc R .
C9 C -0.2493(18) -0.1080(21) 0.1170(13) 0.088(8) Uani 1 d . .
H9A H -0.2523(18) -0.1006(21) 0.0668(13) 0.086(10) Uiso 1 calc R .
H9B H -0.3245(18) -0.1123(21) 0.1276(13) 0.086(10) Uiso 1 calc R .
C10 C -0.2159(19) -0.2078(18) 0.1091(16) 0.088(8) Uani 1 d . .
H10A H -0.2765(19) -0.2678(18) 0.0712(16) 0.086(10) Uiso 1 calc R .
H10B H -0.1474(19) -0.2093(18) 0.0893(16) 0.086(10) Uiso 1 calc R .
N4 N -0.1962(16) -0.2103(13) 0.1874(13) 0.081(6) Uani 1 d . .
H4 H -0.2648(16) -0.2332(13) 0.1964(13) 0.086(10) Uiso 1 calc R .
C11 C -0.1292(23) -0.2806(19) 0.1893(17) 0.106(9) Uani 1 d . .
H11A H -0.0733(23) -0.2779(19) 0.1578(17) 0.086(10) Uiso 1 calc R .
H11B H -0.1779(23) -0.3509(19) 0.1667(17) 0.086(10) Uiso 1 calc R .
C12 C -0.0706(23) -0.2493(18) 0.2752(19) 0.114(10) Uani 1 d . .
H12A H -0.0193(23) -0.2916(18) 0.2777(19) 0.086(10) Uiso 1 calc R .
H12B H -0.1267(23) -0.2602(18) 0.3050(19) 0.086(10) Uiso 1 calc R .
N5 N -0.0035(13) -0.1351(12) 0.3130(9) 0.056(4) Uani 1 d . .
H5 H 0.0545(13) -0.1300(12) 0.2883(9) 0.086(10) Uiso 1 calc R .
C13 C 0.0486(17) -0.0989(15) 0.3991(13) 0.068(6) Uani 1 d . .
H13A H -0.0085(17) -0.1211(15) 0.4244(13) 0.086(10) Uiso 1 calc R .
H13B H 0.0718(17) -0.0238(15) 0.4236(13) 0.086(10) Uiso 1 calc R .
C14 C 0.1504(19) -0.1373(17) 0.4163(14) 0.080(7) Uani 1 d . .
H14A H 0.1788(19) -0.1134(17) 0.4738(14) 0.086(10) Uiso 1 calc R .
H14B H 0.1298(19) -0.2124(17) 0.3916(14) 0.086(10) Uiso 1 calc R .
O3 O 0.2336(12) -0.0973(12) 0.3837(10) 0.089(5) Uani 1 d . .
C15 C 0.3299(36) -0.1245(33) 0.4091(28) 0.081(14) Uiso 0.60 d P .
H15A H 0.3231 -0.1997 0.3499 0.086(10) Uiso 0.60 d P .
H15B H 0.3464 -0.1399 0.4442 0.086(10) Uiso 0.60 d P .
C15' C 0.3264(46) -0.1548(44) 0.3656(38) 0.065(17) Uiso 0.40 d P .
H15C H 0.3108 -0.2117 0.3467 0.086(10) Uiso 0.40 d P .
H15D H 0.3669 -0.2307 0.4372 0.086(10) Uiso 0.40 d P .
C16 C 0.4302(37) -0.0646(40) 0.3978(29) 0.092(13) Uiso 0.60 d P .
H16A H 0.4308 0.0187 0.4337 0.086(10) Uiso 0.60 d P .
H16B H 0.5026 -0.0609 0.4091 0.086(10) Uiso 0.60 d P .
C16' C 0.4066(49) -0.0980(54) 0.3275(37) 0.074(18) Uiso 0.40 d P .
H16C H 0.4801 -0.0807 0.3216 0.086(10) Uiso 0.40 d P .
H16D H 0.3812 -0.0247 0.3152 0.086(10) Uiso 0.40 d P .
O4 O 0.4321(24) -0.0325(29) 0.3421(19) 0.089(9) Uiso 0.60 d P .
O4' O 0.4577(31) 0.0089(34) 0.4074(26) 0.082(11) Uiso 0.40 d P .
C17 C 0.4876(17) 0.0693(18) 0.3548(15) 0.086(7) Uani 1 d . .
H17A H 0.5420 0.0633 0.3240 0.086(10) Uiso 0.60 d P .
H17B H 0.5195 0.1097 0.4103 0.086(10) Uiso 0.60 d P .
H17C H 0.5448 0.1247 0.3961 0.086(10) Uiso 0.40 d P .
H17D H 0.5162 0.0311 0.3124 0.086(10) Uiso 0.40 d P .
C18 C 0.3922(16) 0.1092(16) 0.3214(12) 0.064(6) Uani 1 d . .
N6 N 0.2994(12) 0.1090(11) 0.3648(8) 0.053(4) Uani 1 d . .
H6 H 0.2828(12) 0.0465(11) 0.3674(8) 0.086(10) Uiso 1 calc R .
C19 C 0.3329(17) 0.1923(17) 0.4531(11) 0.073(6) Uani 1 d . .
H19A H 0.2925(17) 0.1662(17) 0.4856(11) 0.086(10) Uiso 1 calc R .
H19B H 0.4140(17) 0.2075(17) 0.4751(11) 0.086(10) Uiso 1 calc R .
C20 C 0.3044(16) 0.2876(15) 0.4559(12) 0.067(6) Uani 1 d . .
H20A H 0.3547(16) 0.3205(15) 0.4317(12) 0.086(10) Uiso 1 calc R .
H20B H 0.3150(16) 0.3356(15) 0.5114(12) 0.086(10) Uiso 1 calc R .
C21 C 0.1015(19) 0.2398(16) 0.4586(12) 0.078(7) Uani 1 d . .
H21A H 0.0881(19) 0.3036(16) 0.4937(12) 0.086(10) Uiso 1 calc R .
H21B H 0.1337(19) 0.2087(16) 0.4917(12) 0.086(10) Uiso 1 calc R .
C22 C -0.0085(16) 0.1669(16) 0.4015(12) 0.063(6) Uani 1 d . .
H22A H -0.0555(16) 0.1410(16) 0.4311(12) 0.086(10) Uiso 1 calc R .
H22B H -0.0491(16) 0.2046(16) 0.3789(12) 0.086(10) Uiso 1 calc R .
O5 O 0.0076(8) 0.0819(8) 0.3379(6) 0.042(3) Uani 1 d . .
B B -0.3299(16) 0.4002(16) 0.2944(13) 0.044(6) Uani 1 d . .
C30 C -0.4005(14) 0.2973(15) 0.2148(12) 0.051(5) Uani 1 d . .
C31 C -0.4357(19) 0.3017(18) 0.1423(15) 0.082(7) Uani 1 d . .
H31 H -0.4186(19) 0.3652(18) 0.1391(15) 0.066(14) Uiso 1 calc R .
C32 C -0.4979(20) 0.2105(24) 0.0720(13) 0.095(8) Uani 1 d . .
H32 H -0.5188(20) 0.2186(24) 0.0248(13) 0.066(14) Uiso 1 calc R .
C33 C -0.5282(21) 0.1167(21) 0.0679(18) 0.088(8) Uani 1 d . .
C34 C -0.4943(19) 0.1122(19) 0.1396(19) 0.085(7) Uani 1 d . .
H34 H -0.5129(19) 0.0485(19) 0.1423(19) 0.066(14) Uiso 1 calc R .
C35 C -0.4331(16) 0.1988(18) 0.2087(12) 0.061(6) Uani 1 d . .
H35 H -0.4124(16) 0.1889(18) 0.2551(12) 0.066(14) Uiso 1 calc R .
C36 C -0.3317(14) 0.3773(14) 0.3752(12) 0.049(5) Uani 1 d . .
C37 C -0.2647(17) 0.3147(15) 0.3913(13) 0.064(6) Uani 1 d . .
H37 H -0.2229(17) 0.2853(15) 0.3552(13) 0.066(14) Uiso 1 calc R .
C38 C -0.2606(20) 0.2962(17) 0.4621(15) 0.078(7) Uani 1 d . .
H38 H -0.2158(20) 0.2559(17) 0.4726(15) 0.066(14) Uiso 1 calc R .
C39 C -0.3247(18) 0.3397(18) 0.5150(13) 0.071(6) Uani 1 d . .
H39 H -0.3221(18) 0.3287(18) 0.5615(13) 0.066(14) Uiso 1 calc R .
C40 C -0.3915(17) 0.3984(15) 0.4995(13) 0.060(6) Uani 1 d . .
H40 H -0.4359(17) 0.4258(15) 0.5342(13) 0.066(14) Uiso 1 calc R .
C41 C -0.3917(15) 0.4161(13) 0.4312(13) 0.052(5) Uani 1 d . .
H41 H -0.4362(15) 0.4577(13) 0.4225(13) 0.066(14) Uiso 1 calc R .
C42 C -0.1931(17) 0.4357(13) 0.2910(14) 0.062(6) Uani 1 d DU .
C43 C -0.1602(21) 0.4198(16) 0.2196(15) 0.085(7) Uani 1 d DU .
H43 H -0.2128(21) 0.3836(16) 0.1701(15) 0.066(14) Uiso 1 calc R .
C44 C -0.0474(26) 0.4592(20) 0.2243(19) 0.117(10) Uani 1 d DU .
H44 H -0.0283(26) 0.4459(20) 0.1752(19) 0.066(14) Uiso 1 calc R .
C45 C 0.0359(24) 0.5121(21) 0.2873(22) 0.103(9) Uani 1 d DU .
H45 H 0.1101(24) 0.5360(21) 0.2844(22) 0.066(14) Uiso 1 calc R .
C46 C 0.0070(18) 0.5294(18) 0.3558(20) 0.096(8) Uani 1 d DU .
H46 H 0.0620(18) 0.5685(18) 0.4039(20) 0.066(14) Uiso 1 calc R .
C47 C -0.1070(19) 0.4894(16) 0.3581(16) 0.087(7) Uani 1 d DU .
H47 H -0.1230(19) 0.5008(16) 0.4079(16) 0.066(14) Uiso 1 calc R .
C48 C -0.3836(16) 0.4926(15) 0.3013(10) 0.048(5) Uani 1 d . .
C49 C -0.5015(19) 0.4799(17) 0.2874(12) 0.069(6) Uani 1 d . .
H49 H -0.5480(19) 0.4137(17) 0.2720(12) 0.066(14) Uiso 1 calc R .
C50 C -0.5540(19) 0.5573(23) 0.2946(14) 0.089(8) Uani 1 d . .
H50 H -0.6329(19) 0.5433(23) 0.2851(14) 0.066(14) Uiso 1 calc R .
C51 C -0.4884(28) 0.6546(20) 0.3160(14) 0.086(8) Uani 1 d . .
H51 H -0.5226(28) 0.7080(20) 0.3218(14) 0.066(14) Uiso 1 calc R .
C52 C -0.3709(23) 0.6749(18) 0.3291(14) 0.083(7) Uani 1 d . .
H52 H -0.3241(23) 0.7403(18) 0.3423(14) 0.066(14) Uiso 1 calc R .
C53 C -0.3285(18) 0.5926(18) 0.3215(11) 0.058(6) Uani 1 d . .
H53 H -0.2495(18) 0.6073(18) 0.3318(11) 0.066(14) Uiso 1 calc R .
C100 C -0.4428(38) 0.6507(38) 0.1357(29) 0.222(19) Uiso 1 d . .
C200 C -0.4691(51) 0.5206(51) 0.0650(35) 0.296(27) Uiso 1 d . .
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'
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
_geom_angle_publ_flag
O5 Zn1 N6 117.4(5) . . ?
O5 Zn1 N2 119.7(5) . . ?
N6 Zn1 N2 117.9(6) . . ?
O5 Zn1 N1 82.6(5) . . ?
N6 Zn1 N1 82.5(6) . . ?
N2 Zn1 N1 82.5(6) . . ?
O5 Zn1 Br1 96.5(3) . . ?
N6 Zn1 Br1 96.8(4) . . ?
N2 Zn1 Br1 99.1(4) . . ?
N1 Zn1 Br1 178.4(4) . . ?
O5 Zn2 N5 91.9(5) . . ?
O5 Zn2 N3 92.0(5) . . ?
N5 Zn2 N3 138.9(6) . . ?
O5 Zn2 N4 156.7(6) . . ?
N5 Zn2 N4 80.3(6) . . ?
N3 Zn2 N4 80.2(7) . . ?
O5 Zn2 Br2 106.0(3) . . ?
N5 Zn2 Br2 109.5(4) . . ?
N3 Zn2 Br2 108.6(4) . . ?
N4 Zn2 Br2 97.3(5) . . ?
C1 N1 C21 114.7(16) . . ?
C1 N1 C20 109.6(14) . . ?
C21 N1 C20 111.0(16) . . ?
C1 N1 Zn1 107.7(12) . . ?
C21 N1 Zn1 106.0(11) . . ?
C20 N1 Zn1 107.4(11) . . ?
N1 C1 C2 111.7(16) . . ?
C1 C2 N2 112.0(16) . . ?
C3 N2 C2 111.6(15) . . ?
C3 N2 Zn1 116.1(11) . . ?
C2 N2 Zn1 108.6(11) . . ?
N2 C3 C4 115.3(17) . . ?
O1 C4 C3 110.0(17) . . ?
C5 O1 C4 120.8(25) . . ?
C5 O1 C5' 23.6(25) . . ?
C4 O1 C5' 99.9(25) . . ?
C5' C5 O1 111.0(73) . . ?
C5' C5 C6 97.6(68) . . ?
O1 C5 C6 118.9(30) . . ?
C5 C5' O1 45.3(56) . . ?
C5 C5' C6 57.5(58) . . ?
O1 C5' C6 88.1(33) . . ?
O2 C6 C5 110.7(22) . . ?
O2 C6 C5' 97.5(25) . . ?
C5 C6 C5' 24.9(23) . . ?
C7 O2 C6 113.7(16) . . ?
O2 C7 C8 109.0(16) . . ?
N3 C8 C7 115.4(18) . . ?
C8 N3 C9 115.0(17) . . ?
C8 N3 Zn2 116.5(13) . . ?
C9 N3 Zn2 110.3(13) . . ?
N3 C9 C10 110.5(17) . . ?
N4 C10 C9 108.8(19) . . ?
C11 N4 C10 110.3(21) . . ?
C11 N4 Zn2 111.4(14) . . ?
C10 N4 Zn2 109.7(13) . . ?
N4 C11 C12 108.1(22) . . ?
C11 C12 N5 109.7(19) . . ?
C13 N5 C12 111.6(17) . . ?
C13 N5 Zn2 117.5(12) . . ?
C12 N5 Zn2 106.5(13) . . ?
N5 C13 C14 114.3(17) . . ?
O3 C14 C13 106.7(17) . . ?
C15 O3 C14 104.5(22) . . ?
C15 O3 C15' 28.9(24) . . ?
C14 O3 C15' 116.4(25) . . ?
C15' C15 O3 86.8(65) . . ?
C15' C15 C16 78.3(64) . . ?
O3 C15 C16 109.7(34) . . ?
C15' C15 C16' 45.2(58) . . ?
O3 C15 C16' 93.0(29) . . ?
C16 C15 C16' 35.1(26) . . ?
C15 C15' C16 72.4(62) . . ?
C15 C15' C16' 115.2(75) . . ?
C16 C15' C16' 44.7(30) . . ?
C15 C15' O3 64.3(59) . . ?
C16 C15' O3 100.1(38) . . ?
C16' C15' O3 106.9(41) . . ?
O4' C16 C16' 96.3(57) . . ?
O4' C16 O4 55.5(35) . . ?
C16' C16 O4 40.8(33) . . ?
O4' C16 C15 133.8(52) . . ?
C16' C16 C15 99.2(53) . . ?
O4 C16 C15 125.9(42) . . ?
O4' C16 C15' 143.5(53) . . ?
C16' C16 C15' 71.1(49) . . ?
O4 C16 C15' 105.1(44) . . ?
C15 C16 C15' 29.2(26) . . ?
O4 C16' C16 76.6(58) . . ?
O4 C16' C15' 127.9(68) . . ?
C16 C16' C15' 64.2(46) . . ?
O4 C16' O4' 39.0(39) . . ?
C16 C16' O4' 37.6(31) . . ?
C15' C16' O4' 96.0(44) . . ?
O4 C16' C15 110.0(59) . . ?
C16 C16' C15 45.8(36) . . ?
C15' C16' C15 19.7(25) . . ?
O4' C16' C15 76.3(33) . . ?
C16' O4 O4' 111.2(60) . . ?
C16' O4 C16 62.6(48) . . ?
O4' O4 C16 48.6(27) . . ?
C16' O4 C17 168.4(59) . . ?
O4' O4 C17 76.6(36) . . ?
C16 O4 C17 124.6(40) . . ?
C16 O4' O4 75.9(43) . . ?
C16 O4' C17 136.1(52) . . ?
O4 O4' C17 61.1(31) . . ?
C16 O4' C16' 46.1(36) . . ?
O4 O4' C16' 29.8(28) . . ?
C17 O4' C16' 90.6(38) . . ?
O4 C17 O4' 42.3(17) . . ?
O4 C17 C18 104.7(18) . . ?
O4' C17 C18 117.1(20) . . ?
N6 C18 C17 111.1(16) . . ?
C18 N6 C19 114.5(14) . . ?
C18 N6 Zn1 113.2(10) . . ?
C19 N6 Zn1 109.5(11) . . ?
C20 C19 N6 110.0(16) . . ?
C19 C20 N1 109.9(15) . . ?
N1 C21 C22 108.4(16) . . ?
O5 C22 C21 112.9(16) . . ?
C22 O5 Zn1 112.8(10) . . ?
C22 O5 Zn2 121.8(10) . . ?
Zn1 O5 Zn2 124.8(6) . . ?
C48 B C30 110.4(15) . . ?
C48 B C36 109.5(15) . . ?
C30 B C36 109.7(15) . . ?
C48 B C42 108.4(15) . . ?
C30 B C42 110.7(15) . . ?
C36 B C42 108.0(15) . . ?
C35 C30 C31 111.6(19) . . ?
C35 C30 B 127.2(20) . . ?
C31 C30 B 121.2(19) . . ?
C30 C31 C32 121.1(22) . . ?
C33 C32 C31 126.0(26) . . ?
C32 C33 C34 112.9(25) . . ?
C33 C34 C35 122.6(23) . . ?
C30 C35 C34 125.8(21) . . ?
C41 C36 C37 115.3(18) . . ?
C41 C36 B 125.4(16) . . ?
C37 C36 B 119.3(18) . . ?
C36 C37 C38 121.0(18) . . ?
C39 C38 C37 118.8(18) . . ?
C40 C39 C38 120.9(20) . . ?
C39 C40 C41 118.7(20) . . ?
C36 C41 C40 125.2(18) . . ?
C47 C42 C43 114.3(22) . . ?
C47 C42 B 122.6(21) . . ?
C43 C42 B 122.8(20) . . ?
C44 C43 C42 117.9(24) . . ?
C45 C44 C43 129.1(28) . . ?
C44 C45 C46 114.3(28) . . ?
C45 C46 C47 121.4(27) . . ?
C42 C47 C46 122.8(25) . . ?
C53 C48 C49 109.8(18) . . ?
C53 C48 B 128.0(17) . . ?
C49 C48 B 122.2(18) . . ?
C50 C49 C48 125.4(21) . . ?
C51 C50 C49 118.7(21) . . ?
C50 C51 C52 120.4(21) . . ?
C53 C52 C51 115.5(21) . . ?
C48 C53 C52 130.1(20) . . ?
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 O5 1.985(10) . ?
Zn1 N6 2.089(14) . ?
Zn1 N2 2.115(14) . ?
Zn1 N1 2.175(14) . ?
Zn1 Br1 2.507(4) . ?
Zn2 O5 2.019(11) . ?
Zn2 N5 2.120(14) . ?
Zn2 N3 2.13(2) . ?
Zn2 N4 2.18(2) . ?
Zn2 Br2 2.416(4) . ?
N1 C1 1.47(2) . ?
N1 C21 1.49(2) . ?
N1 C20 1.52(2) . ?
C1 C2 1.49(3) . ?
C2 N2 1.50(2) . ?
N2 C3 1.45(2) . ?
C3 C4 1.55(3) . ?
C4 O1 1.40(2) . ?
O1 C5 1.29(4) . ?
O1 C5' 1.69(7) . ?
C5 C5' 0.72(6) . ?
C5 C6 1.45(4) . ?
C5' C6 1.71(6) . ?
C6 O2 1.43(3) . ?
O2 C7 1.43(2) . ?
C7 C8 1.47(3) . ?
C8 N3 1.44(2) . ?
N3 C9 1.45(2) . ?
C9 C10 1.54(3) . ?
C10 N4 1.45(3) . ?
N4 C11 1.44(3) . ?
C11 C12 1.50(3) . ?
C12 N5 1.53(3) . ?
N5 C13 1.47(2) . ?
C13 C14 1.51(3) . ?
C14 O3 1.40(2) . ?
O3 C15 1.39(4) . ?
O3 C15' 1.54(6) . ?
C15 C15' 0.75(6) . ?
C15 C16 1.46(6) . ?
C15 C16' 2.01(8) . ?
C15' C16 1.50(7) . ?
C15' C16' 1.57(8) . ?
C16 O4' 0.99(5) . ?
C16 C16' 1.17(6) . ?
C16 O4 1.28(5) . ?
C16' O4 0.86(6) . ?
C16' O4' 1.61(8) . ?
O4 O4' 1.09(4) . ?
O4 C17 1.42(4) . ?
O4' C17 1.57(5) . ?
C17 C18 1.55(3) . ?
C18 N6 1.49(2) . ?
N6 C19 1.55(2) . ?
C19 C20 1.48(3) . ?
C21 C22 1.50(3) . ?
C22 O5 1.42(2) . ?
B C48 1.58(3) . ?
B C30 1.62(3) . ?
B C36 1.65(3) . ?
B C42 1.68(3) . ?
C30 C35 1.36(3) . ?
C30 C31 1.38(3) . ?
C31 C32 1.43(3) . ?
C32 C33 1.31(3) . ?
C33 C34 1.36(3) . ?
C34 C35 1.38(3) . ?
C36 C41 1.37(2) . ?
C36 C37 1.42(2) . ?
C37 C38 1.43(3) . ?
C38 C39 1.39(3) . ?
C39 C40 1.37(3) . ?
C40 C41 1.38(3) . ?
C42 C47 1.36(3) . ?
C42 C43 1.39(3) . ?
C43 C44 1.37(3) . ?
C44 C45 1.29(3) . ?
C45 C46 1.31(3) . ?
C46 C47 1.43(3) . ?
C48 C53 1.36(3) . ?
C48 C49 1.40(2) . ?
C49 C50 1.37(3) . ?
C50 C51 1.36(3) . ?
C51 C52 1.39(3) . ?
C52 C53 1.36(3) . ?
C100 C200 1.77(7) . ?
