#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/23/2232396.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_2232396
loop_
_publ_author_name
'Liu, Dong'
'Zi, Yan-Qin'
'Ng, Seik Weng'
_publ_section_title
;
 Bis(μ-4-bromobenzoato)-κ³O,O':O';O:O,O'-bis[μ-1,3-bis(pyridin-4-yl)propane-κ²N:N']bis[(4-bromobenzoato-κ²O,O')cadmium]
;
_journal_coeditor_code           LR2033
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1621
_journal_paper_doi               10.1107/S1600536811043996
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 (C7 H4 Br O2)4 (C13 H14 N2)2]'
_chemical_formula_moiety         'C54 H44 Br4 Cd2 N4 O8'
_chemical_formula_sum            'C54 H44 Br4 Cd2 N4 O8'
_chemical_formula_weight         1421.35
_chemical_name_systematic
;
Bis(μ-4-bromobenzoato)-κ³O,O':O';O:O,
O'-bis[μ-1,3-bis(pyridin-4-yl)propane-κ²N:N']bis[(4-
bromobenzoato-κ²O,O')cadmium]
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7829(10)
_cell_length_b                   13.7829
_cell_length_c                   27.8235(17)
_cell_measurement_reflns_used    18739
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.0320
_cell_volume                     5285.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25017
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  0.2555
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.712
_refine_ls_abs_structure_details 'Flack (1983), 2533 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5452
_reflns_number_total             6020
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2033.cif
_cod_data_source_block           I
_cod_database_code               2232396
_cod_database_fobs_code          2232396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.28537(3) 0.30187(3) 0.571507(12) 0.03592(10) Uani d . 1 1 . .
Br Br1 0.31290(6) 0.12444(5) 0.87743(2) 0.0635(2) Uani d . 1 1 . .
Br Br2 -0.11352(5) 0.71348(5) 0.41927(2) 0.05446(17) Uani d . 1 1 . .
N N1 0.4148(3) 0.4080(3) 0.56841(16) 0.0429(11) Uani d . 1 1 . .
N N2 0.1775(3) 0.1737(3) 0.56787(15) 0.0396(10) Uani d . 1 1 . .
O O1 0.2543(3) 0.3183(3) 0.65343(12) 0.0503(10) Uani d . 1 1 . .
O O2 0.3615(3) 0.2054(3) 0.63554(12) 0.0456(9) Uani d . 1 1 . .
O O3 0.1690(3) 0.4235(3) 0.56093(13) 0.0482(10) Uani d . 1 1 . .
O O4 0.2200(3) 0.3720(3) 0.49044(12) 0.0427(8) Uani d . 1 1 . .
C C1 0.5048(4) 0.3806(5) 0.5593(3) 0.0567(16) Uani d . 1 1 . .
H H1 0.5180 0.3146 0.5568 0.068 Uiso calc R 1 1 . .
C C2 0.5805(5) 0.4457(5) 0.5532(3) 0.072(2) Uani d . 1 1 . .
H H2 0.6428 0.4229 0.5470 0.086 Uiso calc R 1 1 . .
C C3 0.5639(5) 0.5433(5) 0.5562(3) 0.072(2) Uani d D 1 1 A .
C C4 0.4708(6) 0.5709(5) 0.5675(3) 0.071(2) Uani d . 1 1 . .
H H4 0.4562 0.6365 0.5707 0.086 Uiso calc R 1 1 . .
C C5 0.3986(5) 0.5025(4) 0.5741(3) 0.0571(17) Uani d . 1 1 . .
H H5 0.3368 0.5232 0.5827 0.069 Uiso calc R 1 1 . .
C C6 0.6408(7) 0.6190(7) 0.54516(18) 0.112(3) Uani d DU 1 1 . .
H H6A 0.6119 0.6825 0.5497 0.135 Uiso calc R 1 1 A .
H H6B 0.6920 0.6125 0.5689 0.135 Uiso calc R 1 1 . .
C C7 0.6851(8) 0.6173(12) 0.4982(3) 0.097(6) Uani d PDU 0.50 1 A -1
H H7A 0.7127 0.5533 0.4933 0.117 Uiso calc PR 0.50 1 A -1
H H7B 0.7384 0.6633 0.4983 0.117 Uiso calc PR 0.50 1 A -1
C C8 0.2078(4) 0.0851(4) 0.5583(2) 0.0527(15) Uani d . 1 1 . .
H H8 0.2742 0.0747 0.5554 0.063 Uiso calc R 1 1 . .
C C9 0.1461(5) 0.0068(5) 0.5524(3) 0.0592(18) Uani d . 1 1 . .
H H9 0.1707 -0.0550 0.5468 0.071 Uiso calc R 1 1 . .
C C10 0.0476(4) 0.0221(5) 0.5549(3) 0.0595(17) Uani d D 1 1 B .
C C11 0.0170(4) 0.1122(5) 0.5678(3) 0.0570(16) Uani d . 1 1 . .
H H11 -0.0487 0.1237 0.5730 0.068 Uiso calc R 1 1 . .
C C12 0.0826(4) 0.1862(5) 0.5731(2) 0.0484(14) Uani d . 1 1 . .
H H12 0.0596 0.2478 0.5807 0.058 Uiso calc R 1 1 . .
C C13 -0.0237(5) -0.0588(5) 0.54387(18) 0.085(3) Uani d DU 1 1 . .
H H13A -0.0101 -0.1120 0.5657 0.102 Uiso calc R 1 1 B .
H H13B -0.0882 -0.0352 0.5515 0.102 Uiso calc R 1 1 . .
C C14 -0.0264(11) -0.0976(7) 0.4959(3) 0.079(4) Uani d PDU 0.50 1 B -1
H H14A -0.0705 -0.1524 0.4954 0.095 Uiso calc PR 0.50 1 B -1
H H14B 0.0377 -0.1216 0.4878 0.095 Uiso calc PR 0.50 1 B -1
C C15 0.3081(4) 0.2494(4) 0.66474(18) 0.0375(11) Uani d . 1 1 . .
C C16 0.3087(3) 0.2182(4) 0.71718(16) 0.0332(10) Uani d . 1 1 . .
C C17 0.3666(4) 0.1423(4) 0.7316(2) 0.0450(13) Uani d . 1 1 . .
H H17 0.4041 0.1095 0.7090 0.054 Uiso calc R 1 1 . .
C C18 0.3697(5) 0.1144(4) 0.7793(2) 0.0470(14) Uani d . 1 1 . .
H H18 0.4103 0.0645 0.7895 0.056 Uiso calc R 1 1 . .
C C19 0.3100(4) 0.1637(4) 0.81186(18) 0.0410(12) Uani d . 1 1 . .
C C20 0.2518(4) 0.2390(4) 0.79782(18) 0.0432(13) Uani d . 1 1 . .
H H20 0.2134 0.2712 0.8202 0.052 Uiso calc R 1 1 . .
C C21 0.2507(4) 0.2665(4) 0.7503(2) 0.0405(11) Uani d . 1 1 . .
H H21 0.2111 0.3173 0.7403 0.049 Uiso calc R 1 1 . .
C C22 0.1681(4) 0.4273(4) 0.51581(17) 0.0327(10) Uani d . 1 1 . .
C C23 0.1022(3) 0.4995(3) 0.49208(17) 0.0314(10) Uani d . 1 1 . .
C C24 0.1013(4) 0.5092(4) 0.44265(18) 0.0380(11) Uani d . 1 1 . .
H H24 0.1431 0.4716 0.4241 0.046 Uiso calc R 1 1 . .
C C25 0.0382(4) 0.5750(4) 0.41988(19) 0.0409(12) Uani d . 1 1 . .
H H25 0.0379 0.5822 0.3866 0.049 Uiso calc R 1 1 . .
C C26 -0.0224(4) 0.6278(4) 0.4483(2) 0.0408(12) Uani d . 1 1 . .
C C27 -0.0225(4) 0.6223(4) 0.4981(2) 0.0415(12) Uani d . 1 1 . .
H H27 -0.0638 0.6609 0.5164 0.050 Uiso calc R 1 1 . .
C C28 0.0419(4) 0.5564(4) 0.52030(19) 0.0408(12) Uani d . 1 1 . .
H H28 0.0439 0.5512 0.5536 0.049 Uiso calc R 1 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'
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'
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'
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
N1 Cd1 N2 . . 168.48(15)
N1 Cd1 O1 . . 96.70(16)
N2 Cd1 O1 . . 89.95(16)
N1 Cd1 O3 . . 94.06(16)
N2 Cd1 O3 . . 95.80(15)
O1 Cd1 O3 . . 85.85(13)
N1 Cd1 O4 . 7_556 83.45(15)
N2 Cd1 O4 . 7_556 85.92(15)
O1 Cd1 O4 . 7_556 147.81(12)
O3 Cd1 O4 . 7_556 126.32(12)
N1 Cd1 O2 . . 92.32(15)
N2 Cd1 O2 . . 83.84(14)
O1 Cd1 O2 . . 54.69(12)
O3 Cd1 O2 . . 140.51(12)
O4 Cd1 O2 7_556 . 93.12(12)
N1 Cd1 O4 . . 89.98(14)
N2 Cd1 O4 . . 91.32(14)
O1 Cd1 O4 . . 138.15(12)
O3 Cd1 O4 . . 52.42(11)
O4 Cd1 O4 7_556 . 73.93(13)
O2 Cd1 O4 . . 166.50(11)
N1 Cd1 C15 . . 96.62(15)
N2 Cd1 C15 . . 84.99(15)
O1 Cd1 C15 . . 27.28(14)
O3 Cd1 C15 . . 113.01(14)
O4 Cd1 C15 7_556 . 120.56(14)
O2 Cd1 C15 . . 27.50(13)
O4 Cd1 C15 . . 164.60(14)
C1 N1 C5 . . 117.4(6)
C1 N1 Cd1 . . 123.4(4)
C5 N1 Cd1 . . 119.1(4)
C8 N2 C12 . . 117.1(5)
C8 N2 Cd1 . . 120.8(4)
C12 N2 Cd1 . . 122.0(4)
C15 O1 Cd1 . . 93.6(3)
C15 O2 Cd1 . . 87.5(3)
C22 O3 Cd1 . . 99.4(3)
C22 O4 Cd1 . 7_556 167.6(3)
C22 O4 Cd1 . . 86.3(3)
Cd1 O4 Cd1 7_556 . 106.03(13)
N1 C1 C2 . . 123.0(6)
N1 C1 H1 . . 118.5
C2 C1 H1 . . 118.5
C3 C2 C1 . . 120.2(6)
C3 C2 H2 . . 119.9
C1 C2 H2 . . 119.9
C2 C3 C4 . . 116.3(6)
C2 C3 C6 . . 123.1(7)
C4 C3 C6 . . 120.5(7)
C3 C4 C5 . . 120.9(6)
C3 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
N1 C5 C4 . . 122.1(6)
N1 C5 H5 . . 119.0
C4 C5 H5 . . 119.0
C7 C6 C3 . . 117.9(8)
C7 C6 C7 . 7_556 52.5(12)
C3 C6 C7 . 7_556 114.6(8)
C7 C6 H6A . . 107.8
C3 C6 H6A . . 107.8
C7 C6 H6A 7_556 . 58.9
C7 C6 H6B . . 107.8
C3 C6 H6B . . 107.8
C7 C6 H6B 7_556 . 137.6
H6A C6 H6B . . 107.2
C6 C7 C6 . 7_556 117.0(9)
C6 C7 H7A . . 108.1
C6 C7 H7A 7_556 . 108.0
C6 C7 H7B . . 108.0
C6 C7 H7B 7_556 . 108.0
H7A C7 H7B . . 107.3
N2 C8 C9 . . 123.4(6)
N2 C8 H8 . . 118.3
C9 C8 H8 . . 118.3
C10 C9 C8 . . 118.8(6)
C10 C9 H9 . . 120.6
C8 C9 H9 . . 120.6
C11 C10 C9 . . 117.4(6)
C11 C10 C13 . . 121.5(6)
C9 C10 C13 . . 121.1(6)
C10 C11 C12 . . 120.2(6)
C10 C11 H11 . . 119.9
C12 C11 H11 . . 119.9
N2 C12 C11 . . 122.8(6)
N2 C12 H12 . . 118.6
C11 C12 H12 . . 118.6
C14 C13 C10 . . 118.5(7)
C14 C13 C14 . 7_556 55.6(10)
C10 C13 C14 . 7_556 110.7(7)
C14 C13 H13A . . 107.7
C10 C13 H13A . . 107.7
C14 C13 H13A 7_556 . 141.4
C14 C13 H13B . . 107.7
C10 C13 H13B . . 107.7
C14 C13 H13B 7_556 . 57.6
H13A C13 H13B . . 107.1
C13 C14 C13 . 7_556 114.9(8)
C13 C14 H14A . . 108.5
C13 C14 H14A 7_556 . 108.5
C13 C14 H14B . . 108.5
C13 C14 H14B 7_556 . 108.5
H14A C14 H14B . . 107.5
O1 C15 O2 . . 123.7(5)
O1 C15 C16 . . 117.5(5)
O2 C15 C16 . . 118.8(4)
O1 C15 Cd1 . . 59.1(3)
O2 C15 Cd1 . . 65.0(3)
C16 C15 Cd1 . . 173.6(3)
C17 C16 C21 . . 120.3(5)
C17 C16 C15 . . 119.9(5)
C21 C16 C15 . . 119.8(4)
C16 C17 C18 . . 120.6(5)
C16 C17 H17 . . 119.7
C18 C17 H17 . . 119.7
C17 C18 C19 . . 117.9(5)
C17 C18 H18 . . 121.1
C19 C18 H18 . . 121.1
C20 C19 C18 . . 121.9(5)
C20 C19 Br1 . . 120.1(4)
C18 C19 Br1 . . 118.0(4)
C19 C20 C21 . . 119.4(5)
C19 C20 H20 . . 120.3
C21 C20 H20 . . 120.3
C20 C21 C16 . . 119.9(5)
C20 C21 H21 . . 120.1
C16 C21 H21 . . 120.1
O3 C22 O4 . . 121.8(5)
O3 C22 C23 . . 118.3(4)
O4 C22 C23 . . 119.9(4)
C24 C23 C28 . . 120.2(5)
C24 C23 C22 . . 120.5(5)
C28 C23 C22 . . 119.3(4)
C23 C24 C25 . . 121.0(5)
C23 C24 H24 . . 119.5
C25 C24 H24 . . 119.5
C26 C25 C24 . . 117.6(5)
C26 C25 H25 . . 121.2
C24 C25 H25 . . 121.2
C25 C26 C27 . . 123.5(5)
C25 C26 Br2 . . 119.4(4)
C27 C26 Br2 . . 117.2(4)
C26 C27 C28 . . 118.1(5)
C26 C27 H27 . . 121.0
C28 C27 H27 . . 121.0
C23 C28 C27 . . 119.6(5)
C23 C28 H28 . . 120.2
C27 C28 H28 . . 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.309(5)
Cd1 N2 . 2.311(5)
Cd1 O1 . 2.330(3)
Cd1 O3 . 2.338(4)
Cd1 O4 7_556 2.381(3)
Cd1 O2 . 2.458(4)
Cd1 O4 . 2.614(3)
Br1 C19 . 1.903(5)
Br2 C26 . 1.904(5)
N1 C1 . 1.323(7)
N1 C5 . 1.331(7)
N2 C8 . 1.318(7)
N2 C12 . 1.328(7)
O1 C15 . 1.245(6)
O2 C15 . 1.253(6)
O3 C22 . 1.256(6)
O4 C22 . 1.262(6)
O4 Cd1 7_556 2.381(3)
C1 C2 . 1.386(9)
C1 H1 . 0.9300
C2 C3 . 1.368(10)
C2 H2 . 0.9300
C3 C4 . 1.374(10)
C3 C6 . 1.519(7)
C4 C5 . 1.383(10)
C4 H4 . 0.9300
C5 H5 . 0.9300
C6 C7 . 1.441(8)
C6 C7 7_556 1.547(9)
C6 H6A . 0.9700
C6 H6B . 0.9700
C7 C6 7_556 1.547(9)
C7 H7A . 0.9700
C7 H7B . 0.9700
C8 C9 . 1.385(8)
C8 H8 . 0.9300
C9 C10 . 1.375(9)
C9 H9 . 0.9300
C10 C11 . 1.360(9)
C10 C13 . 1.518(7)
C11 C12 . 1.371(9)
C11 H11 . 0.9300
C12 H12 . 0.9300
C13 C14 . 1.439(8)
C13 C14 7_556 1.568(9)
C13 H13A . 0.9700
C13 H13B . 0.9700
C14 C13 7_556 1.568(9)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C16 . 1.521(6)
C16 C17 . 1.376(7)
C16 C21 . 1.390(7)
C17 C18 . 1.383(8)
C17 H17 . 0.9300
C18 C19 . 1.400(8)
C18 H18 . 0.9300
C19 C20 . 1.368(8)
C20 C21 . 1.376(7)
C20 H20 . 0.9300
C21 H21 . 0.9300
C22 C23 . 1.500(7)
C23 C24 . 1.382(7)
C23 C28 . 1.387(7)
C24 C25 . 1.408(8)
C24 H24 . 0.9300
C25 C26 . 1.360(8)
C25 H25 . 0.9300
C26 C27 . 1.389(8)
C27 C28 . 1.412(7)
C27 H27 . 0.9300
C28 H28 . 0.9300
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_4
_geom_torsion
N2 Cd1 N1 C1 . . -11.9(10)
O1 Cd1 N1 C1 . . 113.0(5)
O3 Cd1 N1 C1 . . -160.7(5)
O4 Cd1 N1 C1 7_556 . -34.6(5)
O2 Cd1 N1 C1 . . 58.3(5)
O4 Cd1 N1 C1 . . -108.4(5)
C15 Cd1 N1 C1 . . 85.6(5)
N2 Cd1 N1 C5 . . 165.2(7)
O1 Cd1 N1 C5 . . -69.9(5)
O3 Cd1 N1 C5 . . 16.4(5)
O4 Cd1 N1 C5 7_556 . 142.5(5)
O2 Cd1 N1 C5 . . -124.6(5)
O4 Cd1 N1 C5 . . 68.7(5)
C15 Cd1 N1 C5 . . -97.3(5)
N1 Cd1 N2 C8 . . 11.7(10)
O1 Cd1 N2 C8 . . -113.8(5)
O3 Cd1 N2 C8 . . 160.4(5)
O4 Cd1 N2 C8 7_556 . 34.3(5)
O2 Cd1 N2 C8 . . -59.3(5)
O4 Cd1 N2 C8 . . 108.1(5)
C15 Cd1 N2 C8 . . -86.9(5)
N1 Cd1 N2 C12 . . -165.3(7)
O1 Cd1 N2 C12 . . 69.2(4)
O3 Cd1 N2 C12 . . -16.6(5)
O4 Cd1 N2 C12 7_556 . -142.7(5)
O2 Cd1 N2 C12 . . 123.7(4)
O4 Cd1 N2 C12 . . -68.9(4)
C15 Cd1 N2 C12 . . 96.1(5)
N1 Cd1 O1 C15 . . -91.5(3)
N2 Cd1 O1 C15 . . 79.1(3)
O3 Cd1 O1 C15 . . 174.9(3)
O4 Cd1 O1 C15 7_556 . -3.1(5)
O2 Cd1 O1 C15 . . -3.4(3)
O4 Cd1 O1 C15 . . 171.0(3)
N1 Cd1 O2 C15 . . 99.9(3)
N2 Cd1 O2 C15 . . -91.0(3)
O1 Cd1 O2 C15 . . 3.3(3)
O3 Cd1 O2 C15 . . 0.7(4)
O4 Cd1 O2 C15 7_556 . -176.5(3)
O4 Cd1 O2 C15 . . -160.5(5)
N1 Cd1 O3 C22 . . 86.1(4)
N2 Cd1 O3 C22 . . -88.0(4)
O1 Cd1 O3 C22 . . -177.5(4)
O4 Cd1 O3 C22 7_556 . 1.2(4)
O2 Cd1 O3 C22 . . -175.3(3)
O4 Cd1 O3 C22 . . -0.8(3)
C15 Cd1 O3 C22 . . -175.0(3)
N1 Cd1 O4 C22 . . -94.4(3)
N2 Cd1 O4 C22 . . 97.1(3)
O1 Cd1 O4 C22 . . 5.7(4)
O3 Cd1 O4 C22 . . 0.8(3)
O4 Cd1 O4 C22 7_556 . -177.6(3)
O2 Cd1 O4 C22 . . 165.7(5)
C15 Cd1 O4 C22 . . 21.3(7)
N1 Cd1 O4 Cd1 . 7_556 85.51(17)
N2 Cd1 O4 Cd1 . 7_556 -83.04(17)
O1 Cd1 O4 Cd1 . 7_556 -174.44(17)
O3 Cd1 O4 Cd1 . 7_556 -179.3(2)
O4 Cd1 O4 Cd1 7_556 7_556 2.3(2)
O2 Cd1 O4 Cd1 . 7_556 -14.4(7)
C15 Cd1 O4 Cd1 . 7_556 -158.8(5)
C5 N1 C1 C2 . . -3.2(11)
Cd1 N1 C1 C2 . . 174.0(6)
N1 C1 C2 C3 . . -0.5(13)
C1 C2 C3 C4 . . 2.8(13)
C1 C2 C3 C6 . . -173.9(7)
C2 C3 C4 C5 . . -1.5(13)
C6 C3 C4 C5 . . 175.2(7)
C1 N1 C5 C4 . . 4.4(10)
Cd1 N1 C5 C4 . . -172.8(6)
C3 C4 C5 N1 . . -2.1(13)
C2 C3 C6 C7 . . 57.5(14)
C4 C3 C6 C7 . . -119.0(12)
C2 C3 C6 C7 . 7_556 116.5(12)
C4 C3 C6 C7 . 7_556 -60.0(12)
C3 C6 C7 C6 . 7_556 65.9(15)
C7 C6 C7 C6 7_556 7_556 -34.9(13)
C12 N2 C8 C9 . . 1.7(9)
Cd1 N2 C8 C9 . . -175.4(5)
N2 C8 C9 C10 . . 2.3(11)
C8 C9 C10 C11 . . -6.3(11)
C8 C9 C10 C13 . . 174.0(6)
C9 C10 C11 C12 . . 6.4(11)
C13 C10 C11 C12 . . -173.9(6)
C8 N2 C12 C11 . . -1.7(9)
Cd1 N2 C12 C11 . . 175.4(5)
C10 C11 C12 N2 . . -2.5(11)
C11 C10 C13 C14 . . 115.9(10)
C9 C10 C13 C14 . . -64.4(12)
C11 C10 C13 C14 . 7_556 54.7(10)
C9 C10 C13 C14 . 7_556 -125.6(9)
C10 C13 C14 C13 . 7_556 -63.9(13)
C14 C13 C14 C13 7_556 7_556 32.8(11)
Cd1 O1 C15 O2 . . 6.5(6)
Cd1 O1 C15 C16 . . -173.8(4)
Cd1 O2 C15 O1 . . -6.1(5)
Cd1 O2 C15 C16 . . 174.2(4)
N1 Cd1 C15 O1 . . 91.8(3)
N2 Cd1 C15 O1 . . -99.7(3)
O3 Cd1 C15 O1 . . -5.5(4)
O4 Cd1 C15 O1 7_556 . 178.1(3)
O2 Cd1 C15 O1 . . 174.0(5)
O4 Cd1 C15 O1 . . -23.0(7)
N1 Cd1 C15 O2 . . -82.3(3)
N2 Cd1 C15 O2 . . 86.3(3)
O1 Cd1 C15 O2 . . -174.0(5)
O3 Cd1 C15 O2 . . -179.5(3)
O4 Cd1 C15 O2 7_556 . 4.0(4)
O4 Cd1 C15 O2 . . 162.9(4)
O1 C15 C16 C17 . . 179.8(5)
O2 C15 C16 C17 . . -0.5(8)
O1 C15 C16 C21 . . -0.1(7)
O2 C15 C16 C21 . . 179.6(5)
C21 C16 C17 C18 . . -1.5(9)
C15 C16 C17 C18 . . 178.5(5)
C16 C17 C18 C19 . . 2.0(9)
C17 C18 C19 C20 . . -1.7(9)
C17 C18 C19 Br1 . . 179.3(5)
C18 C19 C20 C21 . . 0.9(9)
Br1 C19 C20 C21 . . 179.9(4)
C19 C20 C21 C16 . . -0.4(8)
C17 C16 C21 C20 . . 0.7(8)
C15 C16 C21 C20 . . -179.4(5)
Cd1 O3 C22 O4 . . 1.5(6)
Cd1 O3 C22 C23 . . -179.1(4)
Cd1 O4 C22 O3 7_556 . 179.1(14)
Cd1 O4 C22 O3 . . -1.3(5)
Cd1 O4 C22 C23 7_556 . 0(2)
Cd1 O4 C22 C23 . . 179.3(4)
O3 C22 C23 C24 . . 177.4(5)
O4 C22 C23 C24 . . -3.1(8)
O3 C22 C23 C28 . . -2.7(7)
O4 C22 C23 C28 . . 176.8(5)
C28 C23 C24 C25 . . -1.4(8)
C22 C23 C24 C25 . . 178.5(5)
C23 C24 C25 C26 . . -0.6(8)
C24 C25 C26 C27 . . 2.3(9)
C24 C25 C26 Br2 . . -177.1(4)
C25 C26 C27 C28 . . -1.8(9)
Br2 C26 C27 C28 . . 177.6(4)
C24 C23 C28 C27 . . 1.9(8)
C22 C23 C28 C27 . . -178.0(5)
C26 C27 C28 C23 . . -0.4(8)
