#------------------------------------------------------------------------------
#$Date: 2018-07-24 09:49:00 +0300 (Tue, 24 Jul 2018) $
#$Revision: 209233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/11/2021187.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_2021187
loop_
_publ_author_name
'Zhang, Chong'
'Zhang, Kou-Lin'
_publ_section_title
;
 Synthesis and characterization of two one-dimensional CdII coordination
 polymers (CPs) with 5-amino-2,4,6-tribromoisophthalic acid and flexible
 N-donor bipyridyl ligands
;
_journal_coeditor_code           LY3068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801015X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd (C8 H2 Br3 N O4) (C12 H12 N4 O) (H2 O)3], 4H2 O'
_chemical_formula_moiety         'C21 H22 Br3 Cd N5 O8, 4(H2O)'
_chemical_formula_sum            'C21 H30 Br3 Cd N5 O12'
_chemical_formula_weight         896.63
_chemical_name_systematic
'catena-Poly[[[tetraaquacadmium(II)]-μ-1,3-bis(pyridin-3-ylmethyl)urea-κ²N¹:N^1'^-[diaquabis(5-amino-2,4,6-tribromoisophthalato-κO)cadmium(II)]-μ-1,3-bis(pyridin-3-ylmethyl)urea-κ²N¹:N^1'^] octahydrate]'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 116.410(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7463(13)
_cell_length_b                   8.6866(7)
_cell_length_c                   21.9891(13)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4808
_cell_measurement_theta_min      2.4760
_cell_volume                     3036.0(4)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
Mercury (Macrae et al.,  2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    4.734
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.977
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+1.6888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                5557
_reflns_number_total             6951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ly3068sup1.cif
_cod_data_source_block           2
_cod_database_code               2021187
_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.
;
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_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
Br Br1 1.50292(3) 0.94090(5) 0.76161(2) 0.06931(14) Uani d 1
Br Br2 1.31575(2) 0.55008(4) 0.54134(2) 0.03851(9) Uani d 1
Br Br3 1.20184(2) 0.67014(4) 0.74060(2) 0.04474(9) Uani d 1
C C1 1.39859(16) 0.7464(3) 0.65385(13) 0.0285(6) Uani d 1
C C2 1.32727(17) 0.6523(3) 0.62132(12) 0.0257(5) Uani d 1
C C3 1.26741(16) 0.6310(3) 0.64476(12) 0.0253(5) Uani d 1
C C4 1.27963(17) 0.7049(3) 0.70450(13) 0.0280(6) Uani d 1
C C5 1.34914(18) 0.7978(3) 0.73994(13) 0.0311(6) Uani d 1
C C6 1.40691(18) 0.8168(3) 0.71394(14) 0.0339(6) Uani d 1
C C7 1.18978(18) 0.5350(3) 0.60616(14) 0.0329(6) Uani d 1
C C8 1.3618(2) 0.8740(4) 0.80564(16) 0.0450(8) Uani d 1
C C9 1.00908(18) 0.5656(4) 0.35737(14) 0.0361(6) Uani d 1
H H9 0.958961 0.617297 0.347073 0.043 Uiso calc 1
C C10 1.04376(18) 0.5770(3) 0.31229(14) 0.0325(6) Uani d 1
C C11 1.1173(2) 0.4969(4) 0.32780(17) 0.0443(8) Uani d 1
H H11 1.142866 0.501627 0.298958 0.053 Uiso calc 1
C C12 1.1525(2) 0.4102(4) 0.38600(16) 0.0461(8) Uani d 1
H H12 1.201544 0.354475 0.396559 0.055 Uiso calc 1
C C13 1.11451(19) 0.4065(4) 0.42854(15) 0.0400(7) Uani d 1
H H13 1.138958 0.348002 0.468006 0.048 Uiso calc 1
C C14 1.0036(2) 0.6780(4) 0.25032(15) 0.0422(7) Uani d 1
H H14A 0.950105 0.714889 0.246614 0.051 Uiso calc 1
H H14B 1.039295 0.767015 0.256534 0.051 Uiso calc 1
C C15 0.91877(18) 0.5208(3) 0.15181(14) 0.0326(6) Uani d 1
C C16 0.83727(19) 0.3655(4) 0.05119(17) 0.0431(7) Uani d 1
H H16A 0.825040 0.297741 0.080738 0.052 Uiso calc 1
H H16B 0.850815 0.301635 0.021212 0.052 Uiso calc 1
C C17 0.75956(18) 0.4598(3) 0.00892(15) 0.0317(6) Uani d 1
C C18 0.7543(2) 0.5511(4) -0.04441(17) 0.0439(8) Uani d 1
H H18 0.799289 0.555486 -0.055233 0.053 Uiso calc 1
C C19 0.6827(2) 0.6353(4) -0.08146(18) 0.0464(8) Uani d 1
H H19 0.678919 0.697323 -0.117191 0.056 Uiso calc 1
C C20 0.61698(19) 0.6261(3) -0.06473(16) 0.0387(7) Uani d 1
H H20 0.568714 0.683478 -0.089637 0.046 Uiso calc 1
C C21 0.69062(18) 0.4577(3) 0.02215(14) 0.0317(6) Uani d 1
H H21 0.693188 0.397550 0.058024 0.038 Uiso calc 1
Cd Cd1 1.000000 0.500000 0.500000 0.03099(8) Uani d 1
Cd Cd2 0.500000 0.500000 0.000000 0.02866(8) Uani d 1
N N1 1.45581(16) 0.7655(3) 0.62946(13) 0.0413(6) Uani d 1
H H1A 1.499242 0.822630 0.650974 0.050 Uiso calc 1
H H1B 1.448740 0.720615 0.592445 0.050 Uiso calc 1
N N2 1.04394(15) 0.4837(3) 0.41534(12) 0.0353(6) Uani d 1
N N3 0.98932(16) 0.6030(3) 0.18749(12) 0.0412(6) Uani d 1
H H3 1.026473 0.610866 0.172573 0.049 Uiso calc 1
N N4 0.91001(16) 0.4597(3) 0.09238(13) 0.0432(6) Uani d 1
H H4 0.947845 0.476757 0.078827 0.052 Uiso calc 1
N N5 0.61967(15) 0.5381(3) -0.01416(12) 0.0323(5) Uani d 1
O O1 1.19404(15) 0.3929(3) 0.61404(12) 0.0526(6) Uani d 1
O O2 1.12560(13) 0.6106(3) 0.56782(10) 0.0429(5) Uani d 1
O O3 1.3292(2) 1.0018(3) 0.80136(14) 0.0749(9) Uani d 1
O O4 1.40317(18) 0.8012(3) 0.85925(11) 0.0616(7) Uani d 1
O O6 0.86516(14) 0.5013(3) 0.17196(12) 0.0442(5) Uani d 1
O O1W 0.95270(19) 0.7515(3) 0.46427(14) 0.0708(8) Uani d 1
H H1WA 0.929073 0.767839 0.422586 0.106 Uiso d 1
H H1WB 0.987327 0.819573 0.486700 0.106 Uiso d 1
O O2W 0.52206(13) 0.2373(2) 0.00335(10) 0.0388(5) Uani d 1
H H2WB 0.476227 0.186546 -0.017347 0.058 Uiso d 1
H H2WA 0.549875 0.198572 0.042795 0.058 Uiso d 1
O O3W 0.58079(14) 0.5027(3) 0.11838(11) 0.0432(5) Uani d 1
H H3WA 0.627324 0.552523 0.136566 0.065 Uiso d 1
H H3WB 0.590021 0.409736 0.132052 0.065 Uiso d 1
O O4W 0.37092(16) 0.3906(3) 0.43237(12) 0.0574(6) Uani d 1
H H4WB 0.366116 0.455467 0.401801 0.086 Uiso d 1
H H4WA 0.347515 0.306341 0.413131 0.086 Uiso d 1
O O5W 0.72906(16) 0.6697(3) 0.16450(13) 0.0596(6) Uani d 1
H H5WA 0.760541 0.593950 0.166019 0.089 Uiso d 1
H H5WB 0.747435 0.710276 0.203536 0.089 Uiso d 1
O O6W 0.1971(2) 0.3725(4) 0.19298(19) 0.0982(11) Uani d 1
H H6WA 0.210143 0.294797 0.176444 0.147 Uiso d 1
H H6WB 0.240578 0.411278 0.224864 0.147 Uiso d 1
O O7W 0.08093(16) 0.9233(3) 0.59408(14) 0.0679(8) Uani d 1
H H7WA 0.094051 0.828723 0.598359 0.102 Uiso d 1
H H7WB 0.115534 0.973044 0.628524 0.102 Uiso d 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'
Cd Cd -0.8075 1.2024 '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'
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
N1 C1 C6 . . 122.4(2) ?
N1 C1 C2 . . 122.3(2) ?
C6 C1 C2 . . 115.2(2) ?
C3 C2 C1 . . 123.7(2) ?
C3 C2 Br2 . . 119.91(19) ?
C1 C2 Br2 . . 116.42(19) ?
C2 C3 C4 . . 117.9(2) ?
C2 C3 C7 . . 121.6(2) ?
C4 C3 C7 . . 120.5(2) ?
C5 C4 C3 . . 121.7(2) ?
C5 C4 Br3 . . 119.21(19) ?
C3 C4 Br3 . . 119.0(2) ?
C4 C5 C6 . . 118.2(2) ?
C4 C5 C8 . . 120.5(3) ?
C6 C5 C8 . . 121.3(3) ?
C5 C6 C1 . . 123.3(2) ?
C5 C6 Br1 . . 119.2(2) ?
C1 C6 Br1 . . 117.5(2) ?
O1 C7 O2 . . 126.3(3) ?
O1 C7 C3 . . 119.1(3) ?
O2 C7 C3 . . 114.6(3) ?
O3 C8 O4 . . 125.8(3) ?
O3 C8 C5 . . 117.0(3) ?
O4 C8 C5 . . 117.1(3) ?
N2 C9 C10 . . 123.6(3) ?
N2 C9 H9 . . 118.2 ?
C10 C9 H9 . . 118.2 ?
C11 C10 C9 . . 117.4(3) ?
C11 C10 C14 . . 122.1(3) ?
C9 C10 C14 . . 120.5(3) ?
C12 C11 C10 . . 119.6(3) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C11 C12 C13 . . 119.3(3) ?
C11 C12 H12 . . 120.4 ?
C13 C12 H12 . . 120.4 ?
N2 C13 C12 . . 122.5(3) ?
N2 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
N3 C14 C10 . . 114.4(3) ?
N3 C14 H14A . . 108.7 ?
C10 C14 H14A . . 108.7 ?
N3 C14 H14B . . 108.7 ?
C10 C14 H14B . . 108.7 ?
H14A C14 H14B . . 107.6 ?
O6 C15 N3 . . 122.1(3) ?
O6 C15 N4 . . 121.3(3) ?
N3 C15 N4 . . 116.6(2) ?
N4 C16 C17 . . 113.0(3) ?
N4 C16 H16A . . 109.0 ?
C17 C16 H16A . . 109.0 ?
N4 C16 H16B . . 109.0 ?
C17 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C21 C17 C18 . . 117.1(3) ?
C21 C17 C16 . . 120.9(3) ?
C18 C17 C16 . . 122.0(3) ?
C19 C18 C17 . . 120.2(3) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 C18 . . 118.8(3) ?
C20 C19 H19 . . 120.6 ?
C18 C19 H19 . . 120.6 ?
N5 C20 C19 . . 122.5(3) ?
N5 C20 H20 . . 118.7 ?
C19 C20 H20 . . 118.7 ?
N5 C21 C17 . . 123.4(3) ?
N5 C21 H21 . . 118.3 ?
C17 C21 H21 . . 118.3 ?
O2 Cd1 O2 . 3_766 180.0 ?
O2 Cd1 N2 . . 88.32(8) yes
O2 Cd1 N2 3_766 . 91.68(8) ?
O2 Cd1 N2 . 3_766 91.68(8) yes
O2 Cd1 N2 3_766 3_766 88.32(8) ?
N2 Cd1 N2 . 3_766 180.0 ?
O2 Cd1 O1W . . 85.79(9) yes
O2 Cd1 O1W 3_766 . 94.21(9) ?
N2 Cd1 O1W . . 89.20(9) yes
N2 Cd1 O1W 3_766 . 90.80(9) ?
O2 Cd1 O1W . 3_766 94.21(9) yes
O2 Cd1 O1W 3_766 3_766 85.79(9) ?
N2 Cd1 O1W . 3_766 90.80(9) yes
N2 Cd1 O1W 3_766 3_766 89.20(9) ?
O1W Cd1 O1W . 3_766 180.0 ?
N5 Cd2 N5 3_665 . 180.0 ?
N5 Cd2 O2W 3_665 3_665 89.58(8) ?
N5 Cd2 O2W . 3_665 90.42(8) yes
N5 Cd2 O2W 3_665 . 90.42(8) ?
N5 Cd2 O2W . . 89.58(8) yes
O2W Cd2 O2W 3_665 . 180.0 ?
N5 Cd2 O3W 3_665 . 89.80(8) ?
N5 Cd2 O3W . . 90.20(8) yes
O2W Cd2 O3W 3_665 . 92.11(7) ?
O2W Cd2 O3W . . 87.89(7) yes
N5 Cd2 O3W 3_665 3_665 90.20(8) ?
N5 Cd2 O3W . 3_665 89.80(8) yes
O2W Cd2 O3W 3_665 3_665 87.89(7) ?
O2W Cd2 O3W . 3_665 92.11(7) yes
O3W Cd2 O3W . 3_665 180.0 ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C13 N2 C9 . . 117.6(3) ?
C13 N2 Cd1 . . 118.3(2) ?
C9 N2 Cd1 . . 123.39(19) ?
C15 N3 C14 . . 121.2(2) ?
C15 N3 H3 . . 119.4 ?
C14 N3 H3 . . 119.4 ?
C15 N4 C16 . . 120.7(3) ?
C15 N4 H4 . . 119.7 ?
C16 N4 H4 . . 119.7 ?
C20 N5 C21 . . 118.0(2) ?
C20 N5 Cd2 . . 120.14(19) ?
C21 N5 Cd2 . . 121.34(18) ?
C7 O2 Cd1 . . 123.40(19) ?
Cd1 O1W H1WA . . 117.2 ?
Cd1 O1W H1WB . . 113.6 ?
H1WA O1W H1WB . . 114.0 ?
Cd2 O2W H2WB . . 112.6 ?
Cd2 O2W H2WA . . 115.8 ?
H2WB O2W H2WA . . 108.7 ?
Cd2 O3W H3WA . . 120.5 ?
Cd2 O3W H3WB . . 108.0 ?
H3WA O3W H3WB . . 108.7 ?
H4WB O4W H4WA . . 108.7 ?
H5WA O5W H5WB . . 109.3 ?
H6WA O6W H6WB . . 110.5 ?
H7WA O7W H7WB . . 109.9 ?
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
Br1 C6 . 1.891(3) ?
Br2 C2 . 1.898(2) ?
Br3 C4 . 1.898(3) ?
C1 N1 . 1.353(3) ?
C1 C6 . 1.403(4) ?
C1 C2 . 1.406(4) ?
C2 C3 . 1.384(4) ?
C3 C4 . 1.390(4) ?
C3 C7 . 1.508(4) ?
C4 C5 . 1.388(4) ?
C5 C6 . 1.388(4) ?
C5 C8 . 1.512(4) ?
C7 O1 . 1.243(4) ?
C7 O2 . 1.259(4) ?
C8 O3 . 1.236(4) ?
C8 O4 . 1.248(4) ?
C9 N2 . 1.346(4) ?
C9 C10 . 1.383(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.382(5) ?
C10 C14 . 1.507(4) ?
C11 C12 . 1.373(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.376(4) ?
C12 H12 . 0.9300 ?
C13 N2 . 1.334(4) ?
C13 H13 . 0.9300 ?
C14 N3 . 1.444(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 O6 . 1.227(3) ?
C15 N3 . 1.349(4) ?
C15 N4 . 1.354(4) ?
C16 N4 . 1.455(4) ?
C16 C17 . 1.516(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C21 . 1.378(4) ?
C17 C18 . 1.384(4) ?
C18 C19 . 1.375(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.373(4) ?
C19 H19 . 0.9300 ?
C20 N5 . 1.333(4) ?
C20 H20 . 0.9300 ?
C21 N5 . 1.348(4) ?
C21 H21 . 0.9300 ?
Cd1 O2 . 2.271(2) yes
Cd1 O2 3_766 2.271(2) ?
Cd1 N2 . 2.321(2) yes
Cd1 N2 3_766 2.321(2) ?
Cd1 O1W . 2.347(2) yes
Cd1 O1W 3_766 2.347(2) ?
Cd2 N5 3_665 2.303(2) ?
Cd2 N5 . 2.303(2) yes
Cd2 O2W 3_665 2.311(2) ?
Cd2 O2W . 2.311(2) yes
Cd2 O3W . 2.348(2) yes
Cd2 O3W 3_665 2.348(2) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N3 H3 . 0.8600 ?
N4 H4 . 0.8600 ?
O1W H1WA . 0.8331 ?
O1W H1WB . 0.8369 ?
O2W H2WB . 0.8564 ?
O2W H2WA . 0.8533 ?
O3W H3WA . 0.8578 ?
O3W H3WB . 0.8513 ?
O4W H4WB . 0.8517 ?
O4W H4WA . 0.8550 ?
O5W H5WA . 0.8539 ?
O5W H5WB . 0.8477 ?
O6W H6WA . 0.8461 ?
O6W H6WB . 0.8483 ?
O7W H7WA . 0.8475 ?
O7W H7WB . 0.8508 ?
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
_geom_hbond_publ_flag
O1W H1WA O1 3_766 0.83 2.41 2.708(4) 102.0 yes
O2W H2WA O4 3_766 0.85 1.93 2.727(3) 154.2 yes
O3W H3WB O4 3_766 0.85 1.84 2.677(3) 166.9 yes
N1 H1A O3W 4_676 0.86 2.42 3.085(3) 135.1 yes
N1 H1B O2W 2_755 0.86 2.39 3.125(3) 144.1 yes
O1W H1WA O7W 3_676 0.83 2.70 3.050(4) 106.8 yes
N3 H3 O7W 4_675 0.86 2.34 3.144(3) 155.3 yes
N4 H4 O7W 4_675 0.86 2.40 3.183(4) 152.5 yes
O2W H2WB O4W 4_565 0.86 1.82 2.672(3) 170.4 yes
O4W H4WB O3 4_475 0.85 2.04 2.797(4) 147.8 yes
O4W H4WB O4 4_475 0.85 2.51 3.301(4) 154.0 yes
O6W H6WB O3 4_475 0.85 1.88 2.720(5) 173.1 yes
O5W H5WB O6W 2_655 0.85 2.48 3.315(5) 169.5 yes
O7W H7WA O2 1_455 0.85 2.17 2.958(4) 155.5 yes
O7W H7WB O6W 4_576 0.85 2.02 2.853(5) 166.0 yes
O4W H4WA O5W 2_645 0.86 2.03 2.830(4) 156.1 yes
O6W H6WA O1 4_465 0.85 2.07 2.872(4) 158.5 yes
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
N1 C1 C2 C3 -179.6(3)
C6 C1 C2 C3 1.4(4)
N1 C1 C2 Br2 0.8(3)
C6 C1 C2 Br2 -178.14(19)
C1 C2 C3 C4 -1.2(4)
Br2 C2 C3 C4 178.30(19)
C1 C2 C3 C7 177.0(3)
Br2 C2 C3 C7 -3.5(3)
C2 C3 C4 C5 0.3(4)
C7 C3 C4 C5 -178.0(3)
C2 C3 C4 Br3 -176.85(19)
C7 C3 C4 Br3 4.9(3)
C3 C4 C5 C6 0.4(4)
Br3 C4 C5 C6 177.5(2)
C3 C4 C5 C8 -178.6(3)
Br3 C4 C5 C8 -1.5(4)
C4 C5 C6 C1 -0.2(4)
C8 C5 C6 C1 178.9(3)
C4 C5 C6 Br1 -179.3(2)
C8 C5 C6 Br1 -0.2(4)
N1 C1 C6 C5 -179.6(3)
C2 C1 C6 C5 -0.7(4)
N1 C1 C6 Br1 -0.5(4)
C2 C1 C6 Br1 178.44(19)
C2 C3 C7 O1 83.8(3)
C4 C3 C7 O1 -98.0(3)
C2 C3 C7 O2 -95.8(3)
C4 C3 C7 O2 82.4(3)
C4 C5 C8 O3 -88.6(4)
C6 C5 C8 O3 92.4(4)
C4 C5 C8 O4 90.5(4)
C6 C5 C8 O4 -88.5(4)
N2 C9 C10 C11 1.3(4)
N2 C9 C10 C14 -176.6(3)
C9 C10 C11 C12 0.2(4)
C14 C10 C11 C12 178.1(3)
C10 C11 C12 C13 -1.0(5)
C11 C12 C13 N2 0.4(5)
C11 C10 C14 N3 52.8(4)
C9 C10 C14 N3 -129.5(3)
N4 C16 C17 C21 -112.4(3)
N4 C16 C17 C18 67.8(4)
C21 C17 C18 C19 0.3(5)
C16 C17 C18 C19 -179.9(3)
C17 C18 C19 C20 -0.4(5)
C18 C19 C20 N5 -0.3(5)
C18 C17 C21 N5 0.5(4)
C16 C17 C21 N5 -179.4(3)
C12 C13 N2 C9 1.0(4)
C12 C13 N2 Cd1 -169.8(2)
C10 C9 N2 C13 -1.9(4)
C10 C9 N2 Cd1 168.4(2)
O6 C15 N3 C14 -2.6(4)
N4 C15 N3 C14 177.7(3)
C10 C14 N3 C15 86.1(4)
O6 C15 N4 C16 -1.5(4)
N3 C15 N4 C16 178.2(3)
C17 C16 N4 C15 80.0(4)
C19 C20 N5 C21 1.1(4)
C19 C20 N5 Cd2 -170.5(2)
C17 C21 N5 C20 -1.2(4)
C17 C21 N5 Cd2 170.4(2)
O1 C7 O2 Cd1 -1.8(4)
C3 C7 O2 Cd1 177.76(16)

_cod_database_fobs_code 2021187
