#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:57:54 +0200 (lun 05 de abr de 2021) $
#$Revision: 263787 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/66/7706675.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_7706675
loop_
_publ_author_name
'Bazany-Rodríguez, Iván J'
'Salomón-Flores, María K'
'Viviano-Posadas, Alejandro O'
'García-Eleno, Marco A'
'Barroso-Flores, Joaquín'
'Martínez-Otero, Diego'
'Dorazco-González, Alejandro'
_publ_section_title
;
 Chemosensing of neurotransmitters with selectivity and naked eye
 detection of l-DOPA based on fluorescent Zn(ii)-terpyridine bearing
 boronic acid complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4255
_journal_page_last               4269
_journal_paper_doi               10.1039/d0dt04228e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C31 H23.82 B0.82 Br2 N4 O1.63 Zn, Br'
_chemical_formula_sum            'C31 H23.81 B0.81 Br3 N4 O1.63 Zn'
_chemical_formula_weight         792.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7882(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9965(3)
_cell_length_b                   13.1054(2)
_cell_length_c                   17.7644(3)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.33
_cell_measurement_theta_min      4.29
_cell_volume                     3285.17(10)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         4.287
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1560
_exptl_crystal_preparation
'Luminescent,artifictial receptors for dopamine'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.185
_refine_diff_density_max         2.912
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1452P)²+17.3571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5829
_reflns_number_total             6206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04228e2.cif
_cod_data_source_block           cu_200DGA18_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706675--7706676.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706675
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.290
_shelx_estimated_absorpt_t_max   0.426
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.64579(4) 0.17781(5) 0.88104(4) 0.0391(2) Uani 1 1 d . . . . .
Br2 Br 0.45395(5) 0.18378(5) 0.99354(4) 0.0397(2) Uani 1 1 d . . . . .
Br3 Br 0.16409(11) 1.19312(11) 0.32122(8) 0.0862(5) Uani 0.894(2) 1 d . . P A 1
Br3A Br 0.1259(9) 1.1069(9) 0.4818(7) 0.0862(5) Uani 0.106(2) 1 d . . P A 2
Zn1 Zn 0.48574(5) 0.21760(6) 0.87288(4) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.3874(3) 0.2702(4) 0.7655(3) 0.0283(9) Uani 1 1 d . . . . .
N2 N 0.4195(3) 0.0800(4) 0.8076(3) 0.0317(10) Uani 1 1 d . . . . .
N3 N 0.5006(3) 0.3834(4) 0.8794(3) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.1627(4) 0.4319(5) 0.4127(3) 0.0428(13) Uani 1 1 d D . . . .
C1 C 0.3347(4) 0.2042(4) 0.7123(3) 0.0301(11) Uani 1 1 d . . . . .
C2 C 0.2694(4) 0.2364(5) 0.6400(3) 0.0322(12) Uani 1 1 d . . . . .
H2 H 0.231181 0.188655 0.602635 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2618(4) 0.3400(5) 0.6240(3) 0.0313(12) Uani 1 1 d . . . . .
C4 C 0.3170(4) 0.4093(5) 0.6797(3) 0.0330(12) Uani 1 1 d . . . . .
H4 H 0.311952 0.480629 0.669450 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3798(4) 0.3708(5) 0.7511(3) 0.0304(11) Uani 1 1 d . . . . .
C6 C 0.3526(4) 0.0949(4) 0.7363(3) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.3058(4) 0.0152(5) 0.6887(4) 0.0371(13) Uani 1 1 d . . . . .
H7 H 0.257809 0.027809 0.638672 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3302(5) -0.0847(5) 0.7157(4) 0.0420(14) Uani 1 1 d . . . . .
H8 H 0.299586 -0.141315 0.684121 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3999(5) -0.0992(5) 0.7893(4) 0.0425(14) Uani 1 1 d . . . . .
H9 H 0.417900 -0.166134 0.809231 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4430(4) -0.0152(5) 0.8333(4) 0.0377(13) Uani 1 1 d . . . . .
H10 H 0.491021 -0.025372 0.883703 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4430(4) 0.4350(5) 0.8170(3) 0.0302(11) Uani 1 1 d . . . . .
C12 C 0.4430(5) 0.5407(5) 0.8143(4) 0.0382(13) Uani 1 1 d . . . . .
H12 H 0.400577 0.576357 0.770077 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5069(5) 0.5938(5) 0.8783(4) 0.0406(14) Uani 1 1 d . . . . .
H13 H 0.508549 0.666282 0.877802 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5669(5) 0.5412(5) 0.9414(4) 0.0391(13) Uani 1 1 d . . . . .
H14 H 0.611014 0.576181 0.985121 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5622(4) 0.4352(5) 0.9404(3) 0.0376(13) Uani 1 1 d . . . . .
H15 H 0.603823 0.398095 0.984183 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1926(4) 0.3747(5) 0.5454(3) 0.0339(12) Uani 1 1 d . . . . .
C17 C 0.0940(4) 0.3649(5) 0.5298(3) 0.0314(11) Uani 1 1 d D . . . .
C18 C 0.0548(4) 0.3317(5) 0.5877(3) 0.0371(13) Uani 1 1 d D . . . .
H18 H 0.094810 0.316296 0.640566 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0413(4) 0.3221(6) 0.5666(4) 0.0462(16) Uani 1 1 d D . . . .
H19 H -0.067154 0.298480 0.605411 0.055 Uiso 1 1 calc R U . . .
C20 C -0.1032(4) 0.3459(6) 0.4896(4) 0.0500(17) Uani 1 1 d D . . . .
H20 H -0.169649 0.337909 0.476717 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0666(4) 0.3810(5) 0.4326(3) 0.0424(14) Uani 1 1 d D . . . .
H21 H -0.107805 0.398899 0.380610 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0313(4) 0.3899(5) 0.4521(3) 0.0336(12) Uani 1 1 d D . . . .
C23 C 0.0711(4) 0.4231(5) 0.3953(3) 0.0387(14) Uani 1 1 d . . . . .
H23 H 0.030332 0.439681 0.342897 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2251(4) 0.4094(6) 0.4877(4) 0.0425(15) Uani 1 1 d . . . . .
H24 H 0.291230 0.418222 0.499005 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2049(7) 0.4699(8) 0.3518(5) 0.0509(9) Uani 0.817(6) 1 d D U P B 1
H25A H 0.272431 0.449666 0.369291 0.061 Uiso 0.817(6) 1 calc R U P B 1
H25B H 0.172189 0.435840 0.300077 0.061 Uiso 0.817(6) 1 calc R U P B 1
C26 C 0.1986(6) 0.5785(7) 0.3397(5) 0.0510(8) Uani 0.817(6) 1 d D U P B 1
C27 C 0.1307(6) 0.6272(7) 0.2749(5) 0.0513(8) Uani 0.817(6) 1 d D U P B 1
H27 H 0.085297 0.587351 0.235558 0.062 Uiso 0.817(6) 1 calc R U P B 1
C28 C 0.1289(6) 0.7308(7) 0.2677(5) 0.0519(9) Uani 0.817(6) 1 d D U P B 1
H28 H 0.082092 0.761487 0.223264 0.062 Uiso 0.817(6) 1 calc R U P B 1
C29 C 0.1941(6) 0.7938(8) 0.3241(5) 0.0531(9) Uani 0.817(6) 1 d D U P B 1
C30 C 0.2624(6) 0.7436(8) 0.3892(5) 0.0522(9) Uani 0.817(6) 1 d D U P B 1
H30 H 0.307298 0.783238 0.429077 0.063 Uiso 0.817(6) 1 calc R U P B 1
C31 C 0.2651(6) 0.6391(7) 0.3960(5) 0.0515(9) Uani 0.817(6) 1 d D U P B 1
H31 H 0.312701 0.607705 0.439528 0.062 Uiso 0.817(6) 1 calc R U P B 1
B1 B 0.1911(8) 0.9083(10) 0.3172(6) 0.0562(10) Uani 0.817(6) 1 d . U P B 1
O1 O 0.2528(5) 0.9671(6) 0.3798(4) 0.0637(13) Uani 0.817(6) 1 d . U P B 1
H1 H 0.223464 1.017651 0.388739 0.096 Uiso 0.817(6) 1 calc R U P B 1
O2 O 0.1231(5) 0.9604(6) 0.2592(4) 0.0626(13) Uani 0.817(6) 1 d . U P B 1
H2A H 0.138138 1.022337 0.260953 0.094 Uiso 0.817(6) 1 calc R U P B 1
C25A C 0.2023(15) 0.450(3) 0.3462(11) 0.0510(9) Uani 0.183(6) 1 d D U P B 2
H25C H 0.257097 0.497248 0.366288 0.061 Uiso 0.183(6) 1 calc R U P B 2
H25D H 0.226097 0.384900 0.332847 0.061 Uiso 0.183(6) 1 calc R U P B 2
C26A C 0.138(2) 0.4921(11) 0.2756(9) 0.0511(9) Uani 0.183(6) 1 d D U P B 2
C27A C 0.116(2) 0.5956(10) 0.2548(9) 0.0513(9) Uani 0.183(6) 1 d D U P B 2
H27A H 0.143848 0.648242 0.292101 0.062 Uiso 0.183(6) 1 calc R U P B 2
C28A C 0.0544(18) 0.6190(9) 0.1803(9) 0.0513(9) Uani 0.183(6) 1 d D U P B 2
H28A H 0.035731 0.688000 0.168192 0.062 Uiso 0.183(6) 1 calc R U P B 2
C29A C 0.0180(19) 0.5444(11) 0.1211(8) 0.0513(11) Uani 0.183(6) 1 d D U P B 2
H29A H -0.020543 0.563632 0.068597 0.062 Uiso 0.183(6) 1 calc R U P B 2
C30A C 0.039(2) 0.4426(10) 0.1399(9) 0.0512(11) Uani 0.183(6) 1 d D U P B 2
H30A H 0.013112 0.391262 0.100786 0.061 Uiso 0.183(6) 1 calc R U P B 2
C31A C 0.097(2) 0.4163(9) 0.2168(10) 0.0511(10) Uani 0.183(6) 1 d D U P B 2
H31A H 0.110211 0.346351 0.230115 0.061 Uiso 0.183(6) 1 calc R U P 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N1 Zn1 N3 75.43(18) . . ?
N1 Zn1 N2 74.69(18) . . ?
N3 Zn1 N2 150.11(17) . . ?
N1 Zn1 Br2 125.83(12) . . ?
N3 Zn1 Br2 100.65(12) . . ?
N2 Zn1 Br2 97.45(12) . . ?
N1 Zn1 Br1 120.37(12) . . ?
N3 Zn1 Br1 97.47(12) . . ?
N2 Zn1 Br1 96.73(12) . . ?
Br2 Zn1 Br1 113.74(4) . . ?
C1 N1 C5 121.0(5) . . ?
C1 N1 Zn1 119.9(4) . . ?
C5 N1 Zn1 119.1(4) . . ?
C10 N2 C6 119.1(5) . . ?
C10 N2 Zn1 124.7(4) . . ?
C6 N2 Zn1 116.2(4) . . ?
C11 N3 C15 119.2(5) . . ?
C11 N3 Zn1 115.7(4) . . ?
C15 N3 Zn1 125.1(4) . . ?
C23 N4 C24 121.7(5) . . ?
C23 N4 C25A 119.4(10) . . ?
C24 N4 C25A 118.2(9) . . ?
C23 N4 C25 121.5(6) . . ?
C24 N4 C25 116.8(6) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 C6 114.7(5) . . ?
C2 C1 C6 123.8(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 C16 118.1(5) . . ?
C4 C3 C16 121.4(5) . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C11 114.5(5) . . ?
C4 C5 C11 124.3(5) . . ?
N2 C6 C7 122.2(6) . . ?
N2 C6 C1 114.5(5) . . ?
C7 C6 C1 123.2(5) . . ?
C6 C7 C8 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.6(6) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.4(6) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 121.7(5) . . ?
N3 C11 C5 115.2(5) . . ?
C12 C11 C5 123.0(5) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.2(6) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C24 C16 C17 120.2(5) . . ?
C24 C16 C3 119.6(5) . . ?
C17 C16 C3 120.1(5) . . ?
C18 C17 C16 123.4(5) . . ?
C18 C17 C22 118.4(5) . . ?
C16 C17 C22 118.2(5) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 122.3(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 C17 121.1(5) . . ?
C23 C22 C17 117.9(5) . . ?
N4 C23 C22 121.8(5) . . ?
N4 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C16 C24 N4 120.3(6) . . ?
C16 C24 H24 119.9 . . ?
N4 C24 H24 119.9 . . ?
C26 C25 N4 114.4(7) . . ?
C26 C25 H25A 108.7 . . ?
N4 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N4 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C31 C26 C27 118.2(9) . . ?
C31 C26 C25 117.4(8) . . ?
C27 C26 C25 124.4(8) . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 122.1(8) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 116.4(9) . . ?
C28 C29 B1 122.2(8) . . ?
C30 C29 B1 121.4(8) . . ?
C31 C30 C29 121.7(8) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C26 120.7(8) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O2 B1 O1 116.5(11) . . ?
O2 B1 C29 123.7(9) . . ?
O1 B1 C29 119.2(9) . . ?
B1 O1 H1 109.5 . . ?
B1 O2 H2A 109.5 . . ?
C26A C25A N4 115.1(17) . . ?
C26A C25A H25C 108.5 . . ?
N4 C25A H25C 108.5 . . ?
C26A C25A H25D 108.5 . . ?
N4 C25A H25D 108.5 . . ?
H25C C25A H25D 107.5 . . ?
C25A C26A C27A 129.2(18) . . ?
C25A C26A C31A 112.2(17) . . ?
C27A C26A C31A 118.4(5) . . ?
C28A C27A C26A 119.2(5) . . ?
C28A C27A H27A 120.4 . . ?
C26A C27A H27A 120.4 . . ?
C27A C28A C29A 122.2(6) . . ?
C27A C28A H28A 118.9 . . ?
C29A C28A H28A 118.9 . . ?
C30A C29A C28A 119.4(5) . . ?
C30A C29A H29A 120.3 . . ?
C28A C29A H29A 120.3 . . ?
C29A C30A C31A 119.4(5) . . ?
C29A C30A H30A 120.3 . . ?
C31A C30A H30A 120.3 . . ?
C30A C31A C26A 121.1(5) . . ?
C30A C31A H31A 119.4 . . ?
C26A C31A H31A 119.4 . . ?
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
Br1 Zn1 2.4122(9) . ?
Br2 Zn1 2.3894(9) . ?
Zn1 N1 2.095(5) . ?
Zn1 N3 2.183(5) . ?
Zn1 N2 2.192(5) . ?
N1 C1 1.326(8) . ?
N1 C5 1.341(8) . ?
N2 C10 1.333(8) . ?
N2 C6 1.338(7) . ?
N3 C11 1.337(7) . ?
N3 C15 1.345(8) . ?
N4 C23 1.307(8) . ?
N4 C24 1.377(8) . ?
N4 C25A 1.510(9) . ?
N4 C25 1.510(8) . ?
C1 C2 1.392(8) . ?
C1 C6 1.492(8) . ?
C2 C3 1.384(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(9) . ?
C3 C16 1.500(7) . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 C11 1.491(8) . ?
C6 C7 1.376(9) . ?
C7 C8 1.400(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.386(9) . ?
C12 C13 1.399(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.353(9) . ?
C16 C17 1.416(8) . ?
C17 C18 1.414(8) . ?
C17 C22 1.421(7) . ?
C18 C19 1.367(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.438(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.397(11) . ?
C26 C27 1.406(10) . ?
C27 C28 1.363(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(11) . ?
C29 B1 1.505(16) . ?
C30 C31 1.374(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
B1 O2 1.363(13) . ?
B1 O1 1.411(13) . ?
O1 H1 0.8400 . ?
O2 H2A 0.8400 . ?
C25A C26A 1.411(18) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.414(8) . ?
C26A C31A 1.421(7) . ?
C27A C28A 1.367(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.403(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.384(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.394(8) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Br3 0.84 2.61 3.269(8) 136.7 .
O2 H2A Br3 0.84 2.45 3.230(8) 153.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.3(8) . . . . ?
Zn1 N1 C1 C2 -179.3(4) . . . . ?
C5 N1 C1 C6 178.8(5) . . . . ?
Zn1 N1 C1 C6 -0.1(6) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
C6 C1 C2 C3 -177.9(5) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C16 179.0(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C16 C3 C4 C5 -179.7(5) . . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Zn1 N1 C5 C4 178.5(4) . . . . ?
C1 N1 C5 C11 179.4(5) . . . . ?
Zn1 N1 C5 C11 -1.7(6) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C5 C11 -179.4(5) . . . . ?
C10 N2 C6 C7 1.1(8) . . . . ?
Zn1 N2 C6 C7 179.6(4) . . . . ?
C10 N2 C6 C1 -177.8(5) . . . . ?
Zn1 N2 C6 C1 0.6(6) . . . . ?
N1 C1 C6 N2 -0.3(7) . . . . ?
C2 C1 C6 N2 178.8(5) . . . . ?
N1 C1 C6 C7 -179.3(5) . . . . ?
C2 C1 C6 C7 -0.2(9) . . . . ?
N2 C6 C7 C8 -1.0(9) . . . . ?
C1 C6 C7 C8 177.9(5) . . . . ?
C6 C7 C8 C9 0.5(9) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C6 N2 C10 C9 -0.7(9) . . . . ?
Zn1 N2 C10 C9 -179.0(5) . . . . ?
C8 C9 C10 N2 0.3(9) . . . . ?
C15 N3 C11 C12 -1.8(8) . . . . ?
Zn1 N3 C11 C12 178.1(4) . . . . ?
C15 N3 C11 C5 177.9(5) . . . . ?
Zn1 N3 C11 C5 -2.2(6) . . . . ?
N1 C5 C11 N3 2.5(7) . . . . ?
C4 C5 C11 N3 -177.6(5) . . . . ?
N1 C5 C11 C12 -177.8(5) . . . . ?
C4 C5 C11 C12 2.1(9) . . . . ?
N3 C11 C12 C13 1.4(9) . . . . ?
C5 C11 C12 C13 -178.2(5) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C11 N3 C15 C14 1.1(9) . . . . ?
Zn1 N3 C15 C14 -178.9(4) . . . . ?
C13 C14 C15 N3 0.0(9) . . . . ?
C2 C3 C16 C24 -107.2(7) . . . . ?
C4 C3 C16 C24 72.9(8) . . . . ?
C2 C3 C16 C17 68.7(8) . . . . ?
C4 C3 C16 C17 -111.2(7) . . . . ?
C24 C16 C17 C18 -178.3(6) . . . . ?
C3 C16 C17 C18 5.8(9) . . . . ?
C24 C16 C17 C22 1.6(9) . . . . ?
C3 C16 C17 C22 -174.3(6) . . . . ?
C16 C17 C18 C19 -178.3(6) . . . . ?
C22 C17 C18 C19 1.8(9) . . . . ?
C17 C18 C19 C20 -1.2(11) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C19 C20 C21 C22 1.5(11) . . . . ?
C20 C21 C22 C23 178.6(7) . . . . ?
C20 C21 C22 C17 -0.9(10) . . . . ?
C18 C17 C22 C21 -0.7(9) . . . . ?
C16 C17 C22 C21 179.4(6) . . . . ?
C18 C17 C22 C23 179.7(6) . . . . ?
C16 C17 C22 C23 -0.2(9) . . . . ?
C24 N4 C23 C22 -0.3(10) . . . . ?
C25A N4 C23 C22 169.6(18) . . . . ?
C25 N4 C23 C22 -178.6(7) . . . . ?
C21 C22 C23 N4 180.0(6) . . . . ?
C17 C22 C23 N4 -0.5(10) . . . . ?
C17 C16 C24 N4 -2.3(10) . . . . ?
C3 C16 C24 N4 173.5(6) . . . . ?
C23 N4 C24 C16 1.7(11) . . . . ?
C25A N4 C24 C16 -168.3(18) . . . . ?
C25 N4 C24 C16 -179.9(7) . . . . ?
C23 N4 C25 C26 77.1(10) . . . . ?
C24 N4 C25 C26 -101.4(9) . . . . ?
N4 C25 C26 C31 79.7(10) . . . . ?
N4 C25 C26 C27 -100.6(10) . . . . ?
C31 C26 C27 C28 -0.8(13) . . . . ?
C25 C26 C27 C28 179.6(8) . . . . ?
C26 C27 C28 C29 0.0(14) . . . . ?
C27 C28 C29 C30 0.0(14) . . . . ?
C27 C28 C29 B1 -178.7(9) . . . . ?
C28 C29 C30 C31 0.9(14) . . . . ?
B1 C29 C30 C31 179.6(9) . . . . ?
C29 C30 C31 C26 -1.7(13) . . . . ?
C27 C26 C31 C30 1.6(13) . . . . ?
C25 C26 C31 C30 -178.7(8) . . . . ?
C28 C29 B1 O2 3.5(17) . . . . ?
C30 C29 B1 O2 -175.2(10) . . . . ?
C28 C29 B1 O1 174.0(9) . . . . ?
C30 C29 B1 O1 -4.7(16) . . . . ?
C23 N4 C25A C26A 21(3) . . . . ?
C24 N4 C25A C26A -168.3(18) . . . . ?
N4 C25A C26A C27A 88(4) . . . . ?
N4 C25A C26A C31A -98(3) . . . . ?
C25A C26A C27A C28A 176(3) . . . . ?
C31A C26A C27A C28A 2(4) . . . . ?
C26A C27A C28A C29A -6(3) . . . . ?
C27A C28A C29A C30A 5(3) . . . . ?
C28A C29A C30A C31A -2(4) . . . . ?
C29A C30A C31A C26A -1(5) . . . . ?
C25A C26A C31A C30A -174(3) . . . . ?
C27A C26A C31A C30A 1(5) . . . . ?
