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#$Date: 2022-11-18 12:34:53 +0200 (Fri, 18 Nov 2022) $
#$Revision: 279401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106167.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_8106167
loop_
_publ_author_name
'Meng, Qingguo'
'Yue, Chen'
'Yu, Jiangkun'
'Liu, Qingyun'
'Lu, Jitao'
_publ_section_title
;
 Crystal structure of (dimethylformamide-\kO)(perchlorato-κ2
 O,O′){μ2-6,6′-((1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromo-2-methoxyphenolate)-κ8
 N,N′,O:O,O′:O′,O′′,O′′′}sodium(I)nickel(II),
 C25H23Br2ClN3NaNiO9
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              409
_journal_page_last               411
_journal_paper_doi               10.1515/ncrs-2017-0309
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C25 H23 Br2 Cl N3 Na Ni O9'
_chemical_formula_sum            'C25 H23 Br2 Cl N3 Na Ni O9'
_chemical_formula_weight         786.43
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 114.536(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.595(4)
_cell_length_b                   10.993(3)
_cell_length_c                   18.660(5)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.519
_cell_measurement_theta_min      2.651
_cell_volume                     2910.1(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)[9]'
_computing_data_collection       'SAINT-Plus (Bruker, 2001)[9]'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)[9]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[10]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[10]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[11]'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)[11]'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.681
_diffrn_reflns_theta_min         2.207
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.6944
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0390
_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)+(0.0449P)²+0.1977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3992
_reflns_number_total             6678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0309_suppl.cif
_cod_data_source_block           test
_cod_original_cell_volume        2910.2(14)
_cod_database_code               8106167
_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_max   0.694
_shelx_estimated_absorpt_t_min   0.521
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-N3 \\sim N3-C24A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C24A, C24, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C24A(0.5) H24D(0.5)
 H24E(0.5) H24F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C18(H18),
 C20(H20), C21(H21), C23(H23)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C24A(H24D,H24E,H24F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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
Ni1 Ni 0.02437(3) 0.22736(4) 0.99954(2) 0.03812(12) Uani 1 1 d . . . . .
Na1 Na 0.10600(10) 0.26663(12) 0.85809(8) 0.0530(4) Uani 1 1 d . . . . .
Br1 Br -0.26624(3) 0.74480(4) 0.78779(2) 0.06748(15) Uani 1 1 d . . . . .
Br2 Br 0.35619(3) -0.28026(4) 1.09436(3) 0.07031(15) Uani 1 1 d . . . . .
Cl1 Cl 0.26998(7) 0.43203(9) 0.85196(6) 0.0574(3) Uani 1 1 d . . . . .
O1 O 0.00350(16) 0.3294(2) 0.91574(12) 0.0438(5) Uani 1 1 d . . . . .
O2 O -0.00289(17) 0.4422(2) 0.79237(13) 0.0530(6) Uani 1 1 d . . . . .
O3 O 0.11197(16) 0.1584(2) 0.96945(12) 0.0458(6) Uani 1 1 d . . . . .
O4 O 0.23071(18) 0.1020(2) 0.91047(14) 0.0569(7) Uani 1 1 d . . . . .
O5 O 0.0323(2) 0.1807(3) 0.73615(16) 0.0753(8) Uani 1 1 d . . . . .
O6 O 0.2134(2) 0.3506(3) 0.79185(18) 0.0982(11) Uani 1 1 d . . . . .
O7 O 0.2606(3) 0.5497(3) 0.8201(2) 0.0994(11) Uani 1 1 d . . . . .
O8 O 0.3643(2) 0.3931(4) 0.88111(19) 0.1063(12) Uani 1 1 d . . . . .
O9 O 0.2350(2) 0.4291(3) 0.91208(15) 0.0778(9) Uani 1 1 d . . . . .
N1 N -0.06207(19) 0.3021(2) 1.02925(15) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.04339(19) 0.1175(2) 1.08009(14) 0.0399(6) Uani 1 1 d . . . . .
N3 N 0.0000(2) 0.1853(3) 0.60707(19) 0.0711(10) Uani 1 1 d D U . . .
C1 C -0.0691(2) 0.2457(3) 1.09520(19) 0.0403(8) Uani 1 1 d . . . . .
C2 C -0.0118(2) 0.1446(3) 1.12281(18) 0.0439(8) Uani 1 1 d . . . . .
C3 C -0.0127(3) 0.0792(3) 1.1860(2) 0.0558(10) Uani 1 1 d . . . . .
H3 H 0.025065 0.010644 1.204327 0.067 Uiso 1 1 calc R . . . .
C4 C -0.0696(3) 0.1164(4) 1.2211(2) 0.0616(11) Uani 1 1 d . . . . .
H4 H -0.070255 0.073049 1.263671 0.074 Uiso 1 1 calc R . . . .
C5 C -0.1255(3) 0.2170(4) 1.1941(2) 0.0588(10) Uani 1 1 d . . . . .
H5 H -0.163191 0.241538 1.219215 0.071 Uiso 1 1 calc R . . . .
C6 C -0.1274(3) 0.2826(3) 1.1306(2) 0.0513(9) Uani 1 1 d . . . . .
H6 H -0.166577 0.349885 1.111953 0.062 Uiso 1 1 calc R . . . .
C7 C -0.1143(2) 0.4569(3) 0.92802(18) 0.0405(8) Uani 1 1 d . . . . .
C8 C -0.0560(2) 0.4193(3) 0.89152(18) 0.0387(8) Uani 1 1 d . . . . .
C9 C -0.0624(2) 0.4836(3) 0.82363(18) 0.0401(8) Uani 1 1 d . . . . .
C10 C -0.1235(2) 0.5788(3) 0.79397(19) 0.0465(9) Uani 1 1 d . . . . .
H10 H -0.126927 0.620074 0.749331 0.056 Uiso 1 1 calc R . . . .
C11 C -0.1806(2) 0.6133(3) 0.8317(2) 0.0482(9) Uani 1 1 d . . . . .
C12 C -0.1767(2) 0.5562(3) 0.8973(2) 0.0476(9) Uani 1 1 d . . . . .
H12 H -0.214622 0.581871 0.921918 0.057 Uiso 1 1 calc R . . . .
C13 C -0.1128(2) 0.3965(3) 0.99617(19) 0.0446(8) Uani 1 1 d . . . . .
H13 H -0.151455 0.427435 1.018706 0.053 Uiso 1 1 calc R . . . .
C14 C -0.0123(3) 0.4925(4) 0.7190(2) 0.0643(11) Uani 1 1 d . . . . .
H14A H -0.074827 0.477303 0.679757 0.096 Uiso 1 1 calc GR . . . .
H14B H 0.032826 0.455333 0.703260 0.096 Uiso 1 1 calc GR . . . .
H14C H -0.001363 0.578573 0.724724 0.096 Uiso 1 1 calc GR . . . .
C15 C 0.1602(2) -0.0068(3) 1.06129(18) 0.0394(8) Uani 1 1 d . . . . .
C16 C 0.1648(2) 0.0645(3) 1.00023(18) 0.0384(7) Uani 1 1 d . . . . .
C17 C 0.2304(2) 0.0283(3) 0.96927(19) 0.0446(8) Uani 1 1 d . . . . .
C18 C 0.2862(2) -0.0717(3) 0.9976(2) 0.0483(9) Uani 1 1 d . . . . .
H18 H 0.329241 -0.093723 0.977246 0.058 Uiso 1 1 calc R . . . .
C19 C 0.2781(2) -0.1406(3) 1.05700(19) 0.0454(8) Uani 1 1 d . . . . .
C20 C 0.2178(2) -0.1105(3) 1.08900(19) 0.0455(8) Uani 1 1 d . . . . .
H20 H 0.214185 -0.157660 1.129021 0.055 Uiso 1 1 calc R . . . .
C21 C 0.0999(2) 0.0252(3) 1.09780(18) 0.0442(8) Uani 1 1 d . . . . .
H21 H 0.100945 -0.024969 1.138307 0.053 Uiso 1 1 calc R . . . .
C22 C 0.2917(3) 0.0701(4) 0.8731(2) 0.0736(13) Uani 1 1 d . . . . .
H22A H 0.356165 0.073614 0.911092 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.282484 0.126302 0.831147 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.277343 -0.010774 0.852189 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.0547(3) 0.1919(4) 0.6815(3) 0.0648(11) Uani 1 1 d . . . . .
H23 H 0.118089 0.206822 0.694459 0.078 Uiso 1 1 calc R . . . .
C24 C -0.0876(10) 0.123(2) 0.5919(11) 0.148(11) Uani 0.5 1 d D U P A 1
H24A H -0.088489 0.046218 0.566743 0.222 Uiso 0.5 1 calc GR . P A 1
H24B H -0.139629 0.171695 0.558037 0.222 Uiso 0.5 1 calc GR . P A 1
H24C H -0.092693 0.108735 0.640724 0.222 Uiso 0.5 1 calc GR . P A 1
C25 C 0.0348(4) 0.2003(5) 0.5464(3) 0.1039(18) Uani 1 1 d . . . . .
H25A H 0.009378 0.273696 0.517460 0.156 Uiso 1 1 calc GR . . . .
H25B H 0.015678 0.132048 0.511217 0.156 Uiso 1 1 calc GR . . . .
H25C H 0.102366 0.205234 0.570549 0.156 Uiso 1 1 calc GR . . . .
C24A C -0.1020(8) 0.195(3) 0.5768(12) 0.142(11) Uani 0.5 1 d D U P A 2
H24D H -0.130286 0.121621 0.548696 0.212 Uiso 0.5 1 calc GR . P A 2
H24E H -0.123318 0.263070 0.541864 0.212 Uiso 0.5 1 calc GR . P A 2
H24F H -0.119808 0.205367 0.619862 0.212 Uiso 0.5 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O3 83.32(10) . .
O1 Ni1 N1 95.18(11) . .
O1 Ni1 N2 176.85(11) . .
O3 Ni1 N1 177.93(11) . .
O3 Ni1 N2 95.15(11) . .
N1 Ni1 N2 86.42(12) . .
O1 Na1 O2 63.51(8) . .
O1 Na1 O4 125.91(9) . .
O1 Na1 O6 142.48(11) . .
O1 Na1 O9 100.72(10) . .
O2 Na1 O4 170.16(9) . .
O2 Na1 O6 86.24(10) . .
O2 Na1 O9 85.30(10) . .
O3 Na1 O1 62.29(8) . .
O3 Na1 O2 125.79(9) . .
O3 Na1 O4 63.76(8) . .
O3 Na1 O6 142.25(11) . .
O3 Na1 O9 105.51(10) . .
O4 Na1 O6 83.99(10) . .
O4 Na1 O9 89.69(10) . .
O5 Na1 O1 114.65(11) . .
O5 Na1 O2 82.75(10) . .
O5 Na1 O3 119.17(11) . .
O5 Na1 O4 94.41(10) . .
O5 Na1 O6 80.35(11) . .
O5 Na1 O9 131.91(11) . .
O9 Na1 O6 52.44(9) . .
O6 Cl1 O9 106.84(19) . .
O7 Cl1 O6 108.9(2) . .
O7 Cl1 O8 110.6(2) . .
O7 Cl1 O9 110.16(18) . .
O8 Cl1 O6 108.7(2) . .
O8 Cl1 O9 111.48(19) . .
Ni1 O1 Na1 107.09(10) . .
C8 O1 Ni1 127.3(2) . .
C8 O1 Na1 125.57(19) . .
C9 O2 Na1 119.14(18) . .
C9 O2 C14 117.7(3) . .
C14 O2 Na1 122.9(2) . .
Ni1 O3 Na1 107.30(10) . .
C16 O3 Ni1 127.5(2) . .
C16 O3 Na1 125.18(19) . .
C17 O4 Na1 118.4(2) . .
C17 O4 C22 117.9(3) . .
C22 O4 Na1 122.9(2) . .
C23 O5 Na1 126.4(3) . .
Cl1 O6 Na1 99.10(17) . .
Cl1 O9 Na1 101.50(16) . .
C1 N1 Ni1 113.1(2) . .
C13 N1 Ni1 126.2(2) . .
C13 N1 C1 120.7(3) . .
C2 N2 Ni1 112.8(2) . .
C21 N2 Ni1 125.5(2) . .
C21 N2 C2 121.7(3) . .
C23 N3 C24 112.6(8) . .
C23 N3 C25 122.4(4) . .
C23 N3 C24A 122.7(9) . .
C24 N3 C25 121.9(9) . .
C25 N3 C24A 113.1(8) . .
C2 C1 N1 113.7(3) . .
C2 C1 C6 120.5(3) . .
C6 C1 N1 125.8(3) . .
C1 C2 N2 113.9(3) . .
C1 C2 C3 120.0(3) . .
C3 C2 N2 126.1(3) . .
C2 C3 H3 120.3 . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.5(3) . .
C5 C4 H4 119.8 . .
C4 C5 H5 119.3 . .
C4 C5 C6 121.4(3) . .
C6 C5 H5 119.3 . .
C1 C6 H6 120.9 . .
C5 C6 C1 118.2(3) . .
C5 C6 H6 120.9 . .
C8 C7 C12 120.4(3) . .
C8 C7 C13 121.4(3) . .
C12 C7 C13 118.3(3) . .
O1 C8 C7 124.5(3) . .
O1 C8 C9 117.7(3) . .
C7 C8 C9 117.8(3) . .
O2 C9 C8 114.1(3) . .
O2 C9 C10 124.4(3) . .
C10 C9 C8 121.5(3) . .
C9 C10 H10 120.5 . .
C9 C10 C11 119.0(3) . .
C11 C10 H10 120.5 . .
C10 C11 Br1 117.9(3) . .
C12 C11 Br1 120.0(3) . .
C12 C11 C10 122.1(3) . .
C7 C12 H12 120.4 . .
C11 C12 C7 119.2(3) . .
C11 C12 H12 120.4 . .
N1 C13 C7 125.3(3) . .
N1 C13 H13 117.4 . .
C7 C13 H13 117.4 . .
O2 C14 H14A 109.5 . .
O2 C14 H14B 109.5 . .
O2 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 120.6(3) . .
C16 C15 C21 121.2(3) . .
C20 C15 C21 118.2(3) . .
O3 C16 C15 124.4(3) . .
O3 C16 C17 118.3(3) . .
C15 C16 C17 117.3(3) . .
O4 C17 C16 113.7(3) . .
C18 C17 O4 125.1(3) . .
C18 C17 C16 121.2(3) . .
C17 C18 H18 120.2 . .
C17 C18 C19 119.5(3) . .
C19 C18 H18 120.2 . .
C18 C19 Br2 118.3(3) . .
C20 C19 Br2 119.6(3) . .
C20 C19 C18 122.0(3) . .
C15 C20 H20 120.3 . .
C19 C20 C15 119.4(3) . .
C19 C20 H20 120.3 . .
N2 C21 C15 126.1(3) . .
N2 C21 H21 116.9 . .
C15 C21 H21 116.9 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 N3 127.2(4) . .
O5 C23 H23 116.4 . .
N3 C23 H23 116.4 . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C24A H24D 109.5 . .
N3 C24A H24E 109.5 . .
N3 C24A H24F 109.5 . .
H24D C24A H24E 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.840(2) .
Ni1 O3 1.842(2) .
Ni1 N1 1.849(3) .
Ni1 N2 1.853(3) .
Na1 O1 2.370(2) .
Na1 O2 2.527(3) .
Na1 O3 2.363(2) .
Na1 O4 2.536(3) .
Na1 O5 2.285(3) .
Na1 O6 2.628(4) .
Na1 O9 2.563(3) .
Br1 C11 1.907(3) .
Br2 C19 1.903(3) .
Cl1 O6 1.420(3) .
Cl1 O7 1.406(3) .
Cl1 O8 1.406(3) .
Cl1 O9 1.437(3) .
O1 C8 1.302(4) .
O2 C9 1.364(4) .
O2 C14 1.425(4) .
O3 C16 1.296(4) .
O4 C17 1.366(4) .
O4 C22 1.437(4) .
O5 C23 1.214(5) .
N1 C1 1.422(4) .
N1 C13 1.296(4) .
N2 C2 1.426(4) .
N2 C21 1.294(4) .
N3 C23 1.295(5) .
N3 C24 1.448(12) .
N3 C25 1.454(5) .
N3 C24A 1.454(12) .
C1 C2 1.384(4) .
C1 C6 1.388(5) .
C2 C3 1.386(4) .
C3 H3 0.9300 .
C3 C4 1.366(5) .
C4 H4 0.9300 .
C4 C5 1.369(5) .
C5 H5 0.9300 .
C5 C6 1.378(5) .
C6 H6 0.9300 .
C7 C8 1.405(4) .
C7 C12 1.415(5) .
C7 C13 1.426(4) .
C8 C9 1.418(4) .
C9 C10 1.368(4) .
C10 H10 0.9300 .
C10 C11 1.398(5) .
C11 C12 1.355(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.409(4) .
C15 C20 1.410(4) .
C15 C21 1.416(4) .
C16 C17 1.425(4) .
C17 C18 1.365(4) .
C18 H18 0.9300 .
C18 C19 1.391(5) .
C19 C20 1.348(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C24A H24D 0.9600 .
C24A H24E 0.9600 .
C24A H24F 0.9600 .
