#------------------------------------------------------------------------------
#$Date: 2020-08-07 05:53:04 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243523
loop_
_publ_author_name
'Scheel, Rebecca'
'Brieger, Lukas'
'Louven, Kathrin'
'Strohmann, Carsten'
_publ_section_title
;
 Synthesis and crystal structure of
 [Zn₆Br₄(C₉H₁₈NO)₄(OH)₄]·2C₃H₆O₂
;
_journal_coeditor_code           HB7910
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              998
_journal_page_last               1002
_journal_paper_doi               10.1107/S2056989020007100
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn6 Br4 (C9 H18 N O)4 (O H)4], 2C3 H6 O2'
_chemical_formula_moiety         'C36 H76 Br4 N4 O8 Zn6, 2(C3 H6 O)'
_chemical_formula_sum            'C42 H88 Br4 N4 O10 Zn6'
_chemical_formula_weight         1521.02
_chemical_name_systematic
'Tetrabromidotetra-μ-hydroxido-hexakis[μ-2-methyl-3-(pyrrolidin-1-yl)propan-2-olato]hexazinc(II) acetone disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1464(7)
_cell_length_b                   21.0777(12)
_cell_length_c                   12.5842(7)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      32.68
_cell_measurement_theta_min      2.63
_cell_volume                     2913.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009),
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.684
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         10668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+1.5066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                9283
_reflns_number_total             10668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7910sup1.cif
_cod_data_source_block           I
_cod_database_code               2243523
_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   0.393
_shelx_estimated_absorpt_t_max   0.550
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.62156(2) 0.63111(2) 0.41114(2) 0.01274(3) Uani d 1 . .
Zn Zn2 0.45211(2) 0.49658(2) 0.32741(2) 0.01142(3) Uani d 1 . .
Zn Zn3 0.61346(2) 0.38070(2) 0.51363(2) 0.01140(3) Uani d 1 . .
Br Br1 0.79563(2) 0.61003(2) 0.59007(2) 0.02105(3) Uani d 1 . .
Br Br2 0.80568(2) 0.34023(2) 0.54000(2) 0.02140(3) Uani d 1 . .
O O1 0.48677(8) 0.67133(4) 0.43216(9) 0.01519(17) Uani d 1 . .
O O2 0.56873(9) 0.55579(5) 0.31759(9) 0.01716(18) Uani d 1 . .
H H2 0.616(2) 0.5432(11) 0.309(2) 0.037(6) Uiso d 1 . .
O O3 0.37153(9) 0.53555(5) 0.41228(9) 0.01578(17) Uani d 1 . .
H H3 0.3282(18) 0.5134(10) 0.4186(17) 0.022(5) Uiso d 1 . .
O O4 0.50357(8) 0.40863(4) 0.35585(8) 0.01269(16) Uani d 1 . .
N N1 0.63568(10) 0.71351(5) 0.32313(10) 0.0155(2) Uani d 1 . .
N N2 0.32698(10) 0.46745(5) 0.15543(9) 0.01465(19) Uani d 1 . .
C C1 0.45082(12) 0.72981(6) 0.36876(13) 0.0174(2) Uani d 1 . .
C C2 0.41477(15) 0.77873(7) 0.43809(15) 0.0255(3) Uani d 1 . .
H H2A 0.3434 0.7635 0.4478 0.038 Uiso calc 1 . .
H H2B 0.3952 0.8191 0.3954 0.038 Uiso calc 1 . .
H H2C 0.4826 0.7849 0.5156 0.038 Uiso calc 1 . .
C C3 0.34282(13) 0.71765(7) 0.25016(14) 0.0236(3) Uani d 1 . .
H H3A 0.3621 0.6823 0.2103 0.035 Uiso calc 1 . .
H H3B 0.3264 0.7559 0.2014 0.035 Uiso calc 1 . .
H H3C 0.2708 0.7070 0.2628 0.035 Uiso calc 1 . .
C C4 0.56436(13) 0.75801(6) 0.36102(13) 0.0190(2) Uani d 1 . .
H H4A 0.5381 0.7941 0.3054 0.023 Uiso calc 1 . .
H H4B 0.6189 0.7751 0.4392 0.023 Uiso calc 1 . .
C C5 0.58516(13) 0.71191(7) 0.19220(13) 0.0220(3) Uani d 1 . .
H H5A 0.5839 0.7555 0.1626 0.026 Uiso calc 1 . .
H H5B 0.5002 0.6963 0.1598 0.026 Uiso calc 1 . .
C C6 0.65865(15) 0.66969(8) 0.14903(14) 0.0261(3) Uani d 1 . .
H H6A 0.6231 0.6711 0.0621 0.031 Uiso calc 1 . .
H H6B 0.6548 0.6253 0.1731 0.031 Uiso calc 1 . .
C C7 0.79068(15) 0.69111(8) 0.19897(16) 0.0293(3) Uani d 1 . .
H H7A 0.7959 0.7333 0.1669 0.035 Uiso calc 1 . .
H H7B 0.8389 0.6607 0.1760 0.035 Uiso calc 1 . .
C C8 0.84214(13) 0.69466(8) 0.33251(15) 0.0250(3) Uani d 1 . .
H H8A 0.8459 0.6515 0.3648 0.030 Uiso calc 1 . .
H H8B 0.9260 0.7118 0.3645 0.030 Uiso calc 1 . .
C C9 0.76406(12) 0.73670(7) 0.37067(14) 0.0207(3) Uani d 1 . .
H H9A 0.7990 0.7376 0.4576 0.025 Uiso calc 1 . .
H H9B 0.7649 0.7805 0.3428 0.025 Uiso calc 1 . .
C C10 0.46559(11) 0.37274(6) 0.25037(11) 0.0139(2) Uani d 1 . .
C C11 0.45016(13) 0.30319(6) 0.27504(13) 0.0202(3) Uani d 1 . .
H H11A 0.5295 0.2853 0.3269 0.030 Uiso calc 1 . .
H H11B 0.4162 0.2795 0.2009 0.030 Uiso calc 1 . .
H H11C 0.3949 0.3001 0.3131 0.030 Uiso calc 1 . .
C C12 0.56244(13) 0.37841(7) 0.20344(13) 0.0208(3) Uani d 1 . .
H H12A 0.5782 0.4233 0.1952 0.031 Uiso calc 1 . .
H H12B 0.5334 0.3576 0.1267 0.031 Uiso calc 1 . .
H H12C 0.6378 0.3580 0.2584 0.031 Uiso calc 1 . .
C C13 0.33860(12) 0.39724(6) 0.16641(11) 0.0162(2) Uani d 1 . .
H H13A 0.3171 0.3791 0.0874 0.019 Uiso calc 1 . .
H H13B 0.2786 0.3812 0.1939 0.019 Uiso calc 1 . .
C C14 0.19942(12) 0.48510(7) 0.13000(13) 0.0202(3) Uani d 1 . .
H H14A 0.1802 0.4696 0.1944 0.024 Uiso calc 1 . .
H H14B 0.1431 0.4641 0.0565 0.024 Uiso calc 1 . .
C C15 0.17948(14) 0.55629(8) 0.11732(14) 0.0251(3) Uani d 1 . .
H H15A 0.2309 0.5772 0.1928 0.030 Uiso calc 1 . .
H H15B 0.0933 0.5659 0.0984 0.030 Uiso calc 1 . .
C C16 0.21093(16) 0.58260(9) 0.02080(15) 0.0313(3) Uani d 1 . .
H H16A 0.1520 0.5665 -0.0566 0.038 Uiso calc 1 . .
H H16B 0.2056 0.6295 0.0197 0.038 Uiso calc 1 . .
C C17 0.33921(16) 0.56243(8) 0.04279(14) 0.0286(3) Uani d 1 . .
H H17A 0.3560 0.5760 -0.0242 0.034 Uiso calc 1 . .
H H17B 0.3987 0.5837 0.1144 0.034 Uiso calc 1 . .
C C18 0.35499(15) 0.49096(8) 0.05796(13) 0.0237(3) Uani d 1 . .
H H18A 0.3004 0.4698 -0.0162 0.028 Uiso calc 1 . .
H H18B 0.4399 0.4796 0.0745 0.028 Uiso calc 1 . .
O O5 0.76193(12) 0.52276(7) 0.24976(13) 0.0363(3) Uani d 1 . .
C C19 0.86250(16) 0.50349(10) 0.29097(18) 0.0379(4) Uani d 1 . .
C C20 0.9050(6) 0.4770(4) 0.4156(5) 0.082(3) Uani d 0.519(6) A 1
H H20A 0.9538 0.5090 0.4727 0.122 Uiso calc 0.519(6) A 1
H H20B 0.9546 0.4389 0.4241 0.122 Uiso calc 0.519(6) A 1
H H20C 0.8340 0.4660 0.4297 0.122 Uiso calc 0.519(6) A 1
C C20A 0.8773(4) 0.4280(2) 0.3187(5) 0.0537(18) Uani d 0.481(6) A 2
H H20D 0.8394 0.4171 0.3712 0.081 Uiso calc 0.481(6) A 2
H H20E 0.9640 0.4170 0.3566 0.081 Uiso calc 0.481(6) A 2
H H20F 0.8375 0.4042 0.2451 0.081 Uiso calc 0.481(6) A 2
C C21 0.96197(15) 0.52689(8) 0.26145(16) 0.0292(3) Uani d 1 . .
H H21A 0.9265 0.5461 0.1830 0.044 Uiso calc 1 . .
H H21B 1.0143 0.4913 0.2625 0.044 Uiso calc 1 . .
H H21C 1.0104 0.5586 0.3195 0.044 Uiso calc 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 -1.00 -1.00 0.0310
-2.00 3.00 0.00 0.0970
-2.00 -1.00 1.00 0.1040
1.00 3.00 -2.00 0.0740
-2.00 3.00 -1.00 0.0850
0.00 -2.00 1.00 0.0810
2.00 -1.00 0.00 0.0500
3.00 0.00 -1.00 0.0350
-1.00 -3.00 2.00 0.0970
1.00 0.00 -3.00 0.0390
-2.00 0.00 3.00 0.0940
2.00 1.00 3.00 0.0800
-2.00 -1.00 -3.00 0.0750
0.00 1.00 1.00 0.0720
2.00 -2.00 -3.00 0.0360
0.00 3.00 1.00 0.0640
0.00 -3.00 -1.00 0.0640
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 Br1 . . 114.12(3) y
O1 Zn1 N1 . . 88.54(4) y
O2 Zn1 Br1 . . 110.82(3) y
O2 Zn1 O1 . . 111.19(4) y
O2 Zn1 N1 . . 116.18(4) y
N1 Zn1 Br1 . . 114.35(3) y
O2 Zn2 O4 . . 116.23(4) y
O2 Zn2 N2 . . 110.18(4) y
O3 Zn2 O2 . . 108.79(4) y
O3 Zn2 O4 . . 120.54(4) y
O3 Zn2 N2 . . 112.11(4) y
O4 Zn2 N2 . . 86.91(4) y
O1 Zn3 Br2 3_666 . 118.00(3) y
O1 Zn3 O3 3_666 3_666 106.38(4) y
O3 Zn3 Br2 3_666 . 111.70(3) y
O4 Zn3 Br2 . . 117.11(3) y
O4 Zn3 O1 . 3_666 105.41(4) y
O4 Zn3 O3 . 3_666 95.52(4) y
Zn1 O1 Zn3 . 3_666 118.87(5) y
Zn1 O2 Zn2 . . 123.95(5) y
Zn2 O3 Zn3 . 3_666 133.08(5) y
Zn2 O4 Zn3 . . 120.17(4) y
C1 O1 Zn1 . . 111.77(7) ?
C1 O1 Zn3 . 3_666 125.97(8) ?
Zn1 O2 H2 . . 109(2) ?
Zn2 O2 H2 . . 117(2) ?
Zn2 O3 H3 . . 110.4(15) ?
Zn3 O3 H3 3_666 . 116.5(15) ?
C10 O4 Zn2 . . 112.67(7) ?
C10 O4 Zn3 . . 126.68(8) ?
C4 N1 Zn1 . . 99.33(7) ?
C4 N1 C5 . . 110.31(11) ?
C4 N1 C9 . . 108.46(11) ?
C5 N1 Zn1 . . 118.32(9) ?
C5 N1 C9 . . 108.44(11) ?
C9 N1 Zn1 . . 111.39(8) ?
C13 N2 Zn2 . . 101.16(8) ?
C13 N2 C14 . . 108.49(10) ?
C13 N2 C18 . . 111.17(11) ?
C14 N2 Zn2 . . 111.77(8) ?
C14 N2 C18 . . 108.80(11) ?
C18 N2 Zn2 . . 115.13(9) ?
O1 C1 C2 . . 110.84(11) ?
O1 C1 C3 . . 109.26(11) ?
O1 C1 C4 . . 107.39(10) ?
C2 C1 C4 . . 104.92(11) ?
C3 C1 C2 . . 109.51(12) ?
C3 C1 C4 . . 114.85(12) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 C1 . . 115.86(11) ?
N1 C4 H4A . . 108.3 ?
N1 C4 H4B . . 108.3 ?
C1 C4 H4A . . 108.3 ?
C1 C4 H4B . . 108.3 ?
H4A C4 H4B . . 107.4 ?
N1 C5 H5A . . 109.1 ?
N1 C5 H5B . . 109.1 ?
N1 C5 C6 . . 112.41(12) ?
H5A C5 H5B . . 107.9 ?
C6 C5 H5A . . 109.1 ?
C6 C5 H5B . . 109.1 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
C5 C6 C7 . . 110.88(14) ?
H6A C6 H6B . . 108.1 ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
C6 C7 H7A . . 109.8 ?
C6 C7 H7B . . 109.8 ?
C6 C7 C8 . . 109.51(12) ?
H7A C7 H7B . . 108.2 ?
C8 C7 H7A . . 109.8 ?
C8 C7 H7B . . 109.8 ?
C7 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C9 C8 C7 . . 111.10(13) ?
C9 C8 H8A . . 109.4 ?
C9 C8 H8B . . 109.4 ?
N1 C9 C8 . . 111.64(12) ?
N1 C9 H9A . . 109.3 ?
N1 C9 H9B . . 109.3 ?
C8 C9 H9A . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108.0 ?
O4 C10 C11 . . 109.87(11) ?
O4 C10 C12 . . 108.80(10) ?
O4 C10 C13 . . 107.02(10) ?
C11 C10 C12 . . 109.57(11) ?
C11 C10 C13 . . 106.71(10) ?
C12 C10 C13 . . 114.78(11) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 C10 . . 115.14(10) ?
N2 C13 H13A . . 108.5 ?
N2 C13 H13B . . 108.5 ?
C10 C13 H13A . . 108.5 ?
C10 C13 H13B . . 108.5 ?
H13A C13 H13B . . 107.5 ?
N2 C14 H14A . . 109.2 ?
N2 C14 H14B . . 109.2 ?
N2 C14 C15 . . 111.98(12) ?
H14A C14 H14B . . 107.9 ?
C15 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
C14 C15 H15A . . 109.4 ?
C14 C15 H15B . . 109.4 ?
C14 C15 C16 . . 111.13(13) ?
H15A C15 H15B . . 108.0 ?
C16 C15 H15A . . 109.4 ?
C16 C15 H15B . . 109.4 ?
C15 C16 H16A . . 109.7 ?
C15 C16 H16B . . 109.7 ?
H16A C16 H16B . . 108.2 ?
C17 C16 C15 . . 109.80(13) ?
C17 C16 H16A . . 109.7 ?
C17 C16 H16B . . 109.7 ?
C16 C17 H17A . . 109.4 ?
C16 C17 H17B . . 109.4 ?
H17A C17 H17B . . 108.0 ?
C18 C17 C16 . . 111.34(14) ?
C18 C17 H17A . . 109.4 ?
C18 C17 H17B . . 109.4 ?
N2 C18 C17 . . 111.83(12) ?
N2 C18 H18A . . 109.3 ?
N2 C18 H18B . . 109.3 ?
C17 C18 H18A . . 109.3 ?
C17 C18 H18B . . 109.3 ?
H18A C18 H18B . . 107.9 ?
O5 C19 C20 . . 114.2(2) ?
O5 C19 C20A . . 115.6(2) ?
O5 C19 C21 . . 125.10(17) ?
C21 C19 C20 . . 114.9(3) ?
C21 C19 C20A . . 110.5(2) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C20A H20D . . 109.5 ?
C19 C20A H20E . . 109.5 ?
C19 C20A H20F . . 109.5 ?
H20D C20A H20E . . 109.5 ?
H20D C20A H20F . . 109.5 ?
H20E C20A H20F . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
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 O1 . 1.9593(9) y
Zn1 O2 . 1.9165(10) y
Zn1 N1 . 2.1058(11) y
Zn1 Br1 . 2.3816(2) y
Zn2 O2 . 1.9310(10) y
Zn2 O3 . 1.9147(9) y
Zn2 O4 . 1.9401(9) y
Zn2 N2 . 2.1358(11) y
Zn3 O1 3_666 1.9646(9) y
Zn3 O3 3_666 1.9681(9) y
Zn3 O4 . 1.9512(9) y
Zn3 Br2 . 2.3722(2) y
O1 Zn3 3_666 1.9646(9) ?
O1 C1 . 1.4314(15) ?
O2 H2 . 0.69(2) ?
O3 Zn3 3_666 1.9682(9) ?
O3 H3 . 0.73(2) ?
O4 C10 . 1.4227(15) ?
N1 C4 . 1.4867(17) ?
N1 C5 . 1.4930(19) ?
N1 C9 . 1.4940(17) ?
N2 C13 . 1.4876(17) ?
N2 C14 . 1.4892(17) ?
N2 C18 . 1.4907(17) ?
C1 C2 . 1.531(2) ?
C1 C3 . 1.530(2) ?
C1 C4 . 1.5425(19) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.516(2) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.520(2) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.524(2) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.518(2) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.5265(19) ?
C10 C12 . 1.5297(18) ?
C10 C13 . 1.5396(18) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.517(2) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.525(2) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.522(2) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.520(2) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
O5 C19 . 1.177(2) ?
C19 C20 . 1.532(5) ?
C19 C20A . 1.623(5) ?
C19 C21 . 1.491(2) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C20A H20D . 0.9800 ?
C20A H20E . 0.9800 ?
C20A H20F . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O5 . 0.69(2) 2.23(2) 2.9036(15) 166(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 O1 C1 C2 . . . . -143.25(10) ?
Zn1 O1 C1 C3 . . . . 95.97(10) ?
Zn1 O1 C1 C4 . . . . -29.18(13) ?
Zn1 N1 C4 C1 . . . . -38.23(13) ?
Zn1 N1 C5 C6 . . . . -69.58(14) ?
Zn1 N1 C9 C8 . . . . 73.40(13) ?
Zn2 O4 C10 C11 . . . . -152.00(8) ?
Zn2 O4 C10 C12 . . . . 88.05(11) ?
Zn2 O4 C10 C13 . . . . -36.51(11) ?
Zn2 N2 C13 C10 . . . . -32.11(11) ?
Zn2 N2 C14 C15 . . . . 69.34(13) ?
Zn2 N2 C18 C17 . . . . -67.74(14) ?
Zn3 O1 C1 C2 3_666 . . . 57.94(15) ?
Zn3 O1 C1 C3 3_666 . . . -62.83(13) ?
Zn3 O1 C1 C4 3_666 . . . 172.01(8) ?
Zn3 O4 C10 C11 . . . . 36.06(13) ?
Zn3 O4 C10 C12 . . . . -83.89(12) ?
Zn3 O4 C10 C13 . . . . 151.55(8) ?
O1 C1 C4 N1 . . . . 47.91(16) ?
O4 C10 C13 N2 . . . . 47.33(14) ?
N1 C5 C6 C7 . . . . -57.60(16) ?
N2 C14 C15 C16 . . . . 57.53(16) ?
C2 C1 C4 N1 . . . . 165.89(12) ?
C3 C1 C4 N1 . . . . -73.82(15) ?
C4 N1 C5 C6 . . . . 177.10(12) ?
C4 N1 C9 C8 . . . . -178.28(12) ?
C5 N1 C4 C1 . . . . 86.76(14) ?
C5 N1 C9 C8 . . . . -58.48(15) ?
C5 C6 C7 C8 . . . . 54.13(18) ?
C6 C7 C8 C9 . . . . -54.74(17) ?
C7 C8 C9 N1 . . . . 58.21(16) ?
C9 N1 C4 C1 . . . . -154.62(12) ?
C9 N1 C5 C6 . . . . 58.46(15) ?
C11 C10 C13 N2 . . . . 164.92(11) ?
C12 C10 C13 N2 . . . . -73.49(14) ?
C13 N2 C14 C15 . . . . -179.96(11) ?
C13 N2 C18 C17 . . . . 178.00(12) ?
C14 N2 C13 C10 . . . . -149.80(11) ?
C14 N2 C18 C17 . . . . 58.59(16) ?
C14 C15 C16 C17 . . . . -53.46(18) ?
C15 C16 C17 C18 . . . . 53.38(19) ?
C16 C17 C18 N2 . . . . -57.19(17) ?
C18 N2 C13 C10 . . . . 90.61(13) ?
C18 N2 C14 C15 . . . . -58.90(15) ?

_cod_database_fobs_code 2243523
