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#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501783.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_4501783
loop_
_publ_author_name
'Cui, Ping'
'Chen, Zhi'
'Gao, Dongliang'
'Zhao, Bin'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of a Series of
 Three-Dimensional Cd(II) Frameworks with a Flexible Ligand,
 1,5-Bis(5-tetrazolo)-3-oxapentane
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4370
_journal_paper_doi               10.1021/cg100467p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H16 Br2 Cd5 N28 O2'
_chemical_formula_weight         1306.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.53(3)
_cell_angle_beta                 106.74(3)
_cell_angle_gamma                109.18(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0685(16)
_cell_length_b                   8.3110(17)
_cell_length_c                   13.313(3)
_cell_measurement_reflns_used    1989
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8884
_cell_measurement_theta_min      1.6216
_cell_volume                     795.3(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8279
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.867
_exptl_absorpt_correction_T_max  0.3866
_exptl_absorpt_correction_T_min  0.2025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.537
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.5203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                1977
_reflns_number_total             2794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100467p_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        795.3(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4501783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 1.0000 0.5000 0.0152(3) Uani 1 2 d S . .
Cd2 Cd 1.00664(11) 0.69649(10) 0.39551(7) 0.0136(2) Uani 1 1 d . . .
Cd3 Cd 0.55002(12) 0.49825(11) 0.14659(7) 0.0160(2) Uani 1 1 d . . .
Br1 Br 0.3937(2) 0.6772(2) 0.00766(11) 0.0402(4) Uani 1 1 d . . .
C1 C 0.2327(16) 0.5386(15) 0.2593(9) 0.018(3) Uani 1 1 d . . .
C2 C 0.0738(17) 0.3868(17) 0.1938(11) 0.031(3) Uani 1 1 d . A .
H2A H 0.0453 0.3004 0.2403 0.037 Uiso 1 1 calc R . .
H2B H -0.0347 0.4226 0.1694 0.037 Uiso 1 1 calc R . .
C3 C 0.091(2) 0.3024(19) 0.1022(12) 0.038(4) Uani 1 1 d . . .
H3A H 0.0953 0.3805 0.0490 0.045 Uiso 1 1 calc R A .
H3B H -0.0217 0.1973 0.0702 0.045 Uiso 1 1 calc R . .
C4 C 0.227(2) 0.1001(18) 0.1707(11) 0.038(4) Uani 1 1 d . . .
H4A H 0.1245 0.0012 0.1201 0.046 Uiso 1 1 calc R A .
H4B H 0.1936 0.1182 0.2352 0.046 Uiso 1 1 calc R . .
C5 C 0.4038(18) 0.0611(16) 0.2002(10) 0.027(3) Uani 1 1 d . A .
H5A H 0.3777 -0.0532 0.2230 0.033 Uiso 1 1 calc R . .
H5B H 0.4407 0.0528 0.1359 0.033 Uiso 1 1 calc R . .
C6 C 0.5641(16) 0.1924(14) 0.2870(9) 0.016(3) Uani 1 1 d . . .
N1 N 0.4119(13) 0.5829(12) 0.2588(8) 0.017(2) Uani 1 1 d . A .
N2 N 0.5110(12) 0.7217(11) 0.3318(8) 0.016(2) Uani 1 1 d . . .
N3 N 0.4051(14) 0.7604(12) 0.3770(8) 0.022(2) Uani 1 1 d . . .
N4 N 0.2274(13) 0.6470(11) 0.3336(8) 0.016(2) Uani 1 1 d . . .
N5 N 0.6641(13) 0.3415(11) 0.2738(8) 0.016(2) Uani 1 1 d . A .
N6 N 0.7966(13) 0.4150(11) 0.3675(7) 0.016(2) Uani 1 1 d . A .
N7 N 0.7728(14) 0.3150(13) 0.4367(8) 0.018(2) Uani 1 1 d . . .
N8 N 0.6250(13) 0.1707(12) 0.3870(8) 0.018(2) Uani 1 1 d . . .
N9 N 0.8357(18) 0.7314(12) 0.2283(10) 0.0104(15) Uani 0.816(10) 1 d PDU A 1
N10 N 0.8198(15) 0.8629(11) 0.2300(9) 0.0108(14) Uani 0.816(10) 1 d PDU A 1
N11 N 0.8105(15) 0.9969(11) 0.2201(9) 0.0133(16) Uani 0.816(10) 1 d PDU A 1
N9' N 0.804(7) 0.704(6) 0.256(4) 0.0105(15) Uani 0.184(10) 1 d PDU A 2
N10' N 0.864(7) 0.783(6) 0.198(3) 0.0105(15) Uani 0.184(10) 1 d PDU A 2
N11' N 0.934(6) 0.875(5) 0.147(3) 0.0110(17) Uani 0.184(10) 1 d PDU A 2
N12 N 0.1976(13) 0.9930(11) 0.4261(8) 0.019(2) Uani 1 1 d . . .
N13 N 0.1552(13) 1.1101(13) 0.4523(7) 0.018(2) Uani 1 1 d . . .
N14 N 0.1164(14) 1.2252(13) 0.4746(9) 0.025(3) Uani 1 1 d . . .
O1 O 0.2553(11) 0.2519(10) 0.1232(7) 0.025(2) Uani 1 1 d . A .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Cd1 N3 180.000(3) . 2_676
N3 Cd1 N12 84.7(3) . .
N3 Cd1 N12 95.3(3) 2_676 .
N3 Cd1 N12 95.3(3) . 2_676
N3 Cd1 N12 84.7(3) 2_676 2_676
N12 Cd1 N12 180.000(2) . 2_676
N3 Cd1 N8 90.1(3) . 1_565
N3 Cd1 N8 89.9(3) 2_676 1_565
N12 Cd1 N8 96.3(3) . 1_565
N12 Cd1 N8 83.7(3) 2_676 1_565
N3 Cd1 N8 89.9(3) . 2_666
N3 Cd1 N8 90.1(3) 2_676 2_666
N12 Cd1 N8 83.7(3) . 2_666
N12 Cd1 N8 96.3(3) 2_676 2_666
N8 Cd1 N8 180.0(4) 1_565 2_666
N9' Cd2 N4 103.7(12) . 1_655
N9' Cd2 N6 81.1(12) . .
N4 Cd2 N6 100.2(3) 1_655 .
N9' Cd2 N9 12.3(11) . .
N4 Cd2 N9 93.4(4) 1_655 .
N6 Cd2 N9 89.6(4) . .
N9' Cd2 N12 96.2(12) . 1_655
N4 Cd2 N12 85.2(3) 1_655 1_655
N6 Cd2 N12 174.4(3) . 1_655
N9 Cd2 N12 88.6(4) . 1_655
N9' Cd2 N14 99.4(12) . 2_676
N4 Cd2 N14 156.2(3) 1_655 2_676
N6 Cd2 N14 88.8(3) . 2_676
N9 Cd2 N14 108.7(4) . 2_676
N12 Cd2 N14 86.7(3) 1_655 2_676
N9' Cd2 N7 176.2(11) . 2_766
N4 Cd2 N7 79.9(3) 1_655 2_766
N6 Cd2 N7 97.2(3) . 2_766
N9 Cd2 N7 171.2(4) . 2_766
N12 Cd2 N7 85.2(3) 1_655 2_766
N14 Cd2 N7 77.2(3) 2_676 2_766
N9' Cd3 N1 83.0(11) . .
N9' Cd3 N5 78.4(11) . .
N1 Cd3 N5 89.1(3) . .
N9' Cd3 N9 12.8(9) . .
N1 Cd3 N9 92.9(4) . .
N5 Cd3 N9 86.8(3) . .
N9' Cd3 O1 148.2(9) . .
N1 Cd3 O1 73.1(3) . .
N5 Cd3 O1 80.4(3) . .
N9 Cd3 O1 161.1(4) . .
N9' Cd3 Br1 114.6(11) . 2_665
N1 Cd3 Br1 162.2(2) . 2_665
N5 Cd3 Br1 91.9(2) . 2_665
N9 Cd3 Br1 104.9(3) . 2_665
O1 Cd3 Br1 89.49(19) . 2_665
N9' Cd3 Br1 103.0(11) . .
N1 Cd3 Br1 86.2(2) . .
N5 Cd3 Br1 174.8(2) . .
N9 Cd3 Br1 95.5(2) . .
O1 Cd3 Br1 96.3(2) . .
Br1 Cd3 Br1 91.97(5) 2_665 .
Cd3 Br1 Cd3 88.03(5) 2_665 .
N4 C1 N1 109.2(10) . .
N4 C1 C2 124.8(11) . .
N1 C1 C2 125.8(10) . .
C3 C2 C1 117.9(12) . .
C3 C2 H2A 107.8 . .
C1 C2 H2A 107.8 . .
C3 C2 H2B 107.8 . .
C1 C2 H2B 107.8 . .
H2A C2 H2B 107.2 . .
C2 C3 O1 115.1(12) . .
C2 C3 H3A 108.5 . .
O1 C3 H3A 108.5 . .
C2 C3 H3B 108.5 . .
O1 C3 H3B 108.5 . .
H3A C3 H3B 107.5 . .
O1 C4 C5 109.2(12) . .
O1 C4 H4A 109.8 . .
C5 C4 H4A 109.8 . .
O1 C4 H4B 109.8 . .
C5 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C6 C5 C4 114.6(10) . .
C6 C5 H5A 108.6 . .
C4 C5 H5A 108.6 . .
C6 C5 H5B 108.6 . .
C4 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N5 C6 N8 110.6(10) . .
N5 C6 C5 124.4(11) . .
N8 C6 C5 125.0(11) . .
N2 N1 C1 106.3(8) . .
N2 N1 Cd3 118.2(7) . .
C1 N1 Cd3 134.6(7) . .
N3 N2 N1 109.1(9) . .
N2 N3 N4 110.6(9) . .
N2 N3 Cd1 123.8(7) . .
N4 N3 Cd1 125.3(7) . .
C1 N4 N3 104.8(9) . .
C1 N4 Cd2 137.7(8) . 1_455
N3 N4 Cd2 117.4(7) . 1_455
C6 N5 N6 106.1(9) . .
C6 N5 Cd3 123.6(8) . .
N6 N5 Cd3 123.9(6) . .
N7 N6 N5 109.7(9) . .
N7 N6 Cd2 128.2(8) . .
N5 N6 Cd2 121.6(7) . .
N6 N7 N8 107.8(10) . .
N6 N7 Cd2 130.3(8) . 2_766
N8 N7 Cd2 118.1(7) . 2_766
C6 N8 N7 105.8(10) . .
C6 N8 Cd1 136.1(8) . 1_545
N7 N8 Cd1 115.1(7) . 1_545
N10 N9 Cd2 112.5(10) . .
N10 N9 Cd3 112.8(10) . .
Cd2 N9 Cd3 113.5(4) . .
N9 N10 N11 171.1(14) . .
N10' N9' Cd2 114(4) . .
N10' N9' Cd3 102(4) . .
Cd2 N9' Cd3 131.7(19) . .
N9' N10' N11' 174(6) . .
N13 N12 Cd1 120.5(8) . .
N13 N12 Cd2 124.4(8) . 1_455
Cd1 N12 Cd2 104.9(3) . 1_455
N14 N13 N12 177.5(12) . .
N13 N14 Cd2 135.6(9) . 2_676
C4 O1 C3 110.6(10) . .
C4 O1 Cd3 129.2(8) . .
C3 O1 Cd3 113.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.260(10) .
Cd1 N3 2.260(10) 2_676
Cd1 N12 2.333(9) .
Cd1 N12 2.333(9) 2_676
Cd1 N8 2.343(10) 1_565
Cd1 N8 2.343(10) 2_666
Cd2 N9' 2.11(5) .
Cd2 N4 2.303(9) 1_655
Cd2 N6 2.325(9) .
Cd2 N9 2.349(12) .
Cd2 N12 2.373(9) 1_655
Cd2 N14 2.382(10) 2_676
Cd2 N7 2.452(10) 2_766
Cd3 N9' 2.22(5) .
Cd3 N1 2.305(9) .
Cd3 N5 2.361(9) .
Cd3 N9 2.369(13) .
Cd3 O1 2.498(8) .
Cd3 Br1 2.6744(18) 2_665
Cd3 Br1 2.7297(18) .
Br1 Cd3 2.6744(18) 2_665
C1 N4 1.316(14) .
C1 N1 1.372(14) .
C1 C2 1.467(17) .
C2 C3 1.434(17) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.476(15) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O1 1.427(15) .
C4 C5 1.511(18) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.502(16) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N5 1.292(14) .
C6 N8 1.325(15) .
N1 N2 1.313(12) .
N2 N3 1.284(12) .
N3 N4 1.359(13) .
N4 Cd2 2.303(9) 1_455
N5 N6 1.334(12) .
N6 N7 1.291(12) .
N7 N8 1.344(13) .
N7 Cd2 2.452(10) 2_766
N8 Cd1 2.343(10) 1_545
N9 N10 1.141(8) .
N10 N11 1.153(8) .
N9' N10' 1.155(9) .
N10' N11' 1.170(10) .
N12 N13 1.197(13) .
N12 Cd2 2.373(9) 1_455
N13 N14 1.147(13) .
N14 Cd2 2.382(10) 2_676
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_4
N9' Cd3 Br1 Cd3 115.8(11) . 2_665
N1 Cd3 Br1 Cd3 -162.3(2) . 2_665
N5 Cd3 Br1 Cd3 -139(3) . 2_665
N9 Cd3 Br1 Cd3 105.2(3) . 2_665
O1 Cd3 Br1 Cd3 -89.70(19) . 2_665
Br1 Cd3 Br1 Cd3 0.0 2_665 2_665
N4 C1 C2 C3 167.3(12) . .
N1 C1 C2 C3 -18(2) . .
C1 C2 C3 O1 53.3(17) . .
O1 C4 C5 C6 66.7(14) . .
C4 C5 C6 N5 -77.0(16) . .
C4 C5 C6 N8 104.2(14) . .
N4 C1 N1 N2 -1.7(13) . .
C2 C1 N1 N2 -177.1(12) . .
N4 C1 N1 Cd3 -169.9(8) . .
C2 C1 N1 Cd3 14.6(19) . .
N9' Cd3 N1 N2 8.2(13) . .
N5 Cd3 N1 N2 86.7(8) . .
N9 Cd3 N1 N2 -0.1(8) . .
O1 Cd3 N1 N2 166.9(8) . .
Br1 Cd3 N1 N2 -180.0(5) 2_665 .
Br1 Cd3 N1 N2 -95.4(8) . .
N9' Cd3 N1 C1 175.4(15) . .
N5 Cd3 N1 C1 -106.2(11) . .
N9 Cd3 N1 C1 167.1(11) . .
O1 Cd3 N1 C1 -25.9(10) . .
Br1 Cd3 N1 C1 -12.8(17) 2_665 .
Br1 Cd3 N1 C1 71.8(10) . .
C1 N1 N2 N3 1.4(12) . .
Cd3 N1 N2 N3 172.0(7) . .
N1 N2 N3 N4 -0.7(12) . .
N1 N2 N3 Cd1 -175.1(7) . .
N3 Cd1 N3 N2 144(100) 2_676 .
N12 Cd1 N3 N2 146.8(9) . .
N12 Cd1 N3 N2 -33.2(9) 2_676 .
N8 Cd1 N3 N2 50.5(9) 1_565 .
N8 Cd1 N3 N2 -129.5(9) 2_666 .
N3 Cd1 N3 N4 -30(100) 2_676 .
N12 Cd1 N3 N4 -26.8(9) . .
N12 Cd1 N3 N4 153.2(9) 2_676 .
N8 Cd1 N3 N4 -123.1(9) 1_565 .
N8 Cd1 N3 N4 56.9(9) 2_666 .
N1 C1 N4 N3 1.2(12) . .
C2 C1 N4 N3 176.8(12) . .
N1 C1 N4 Cd2 176.9(8) . 1_455
C2 C1 N4 Cd2 -8(2) . 1_455
N2 N3 N4 C1 -0.4(12) . .
Cd1 N3 N4 C1 174.0(7) . .
N2 N3 N4 Cd2 -177.1(7) . 1_455
Cd1 N3 N4 Cd2 -2.7(11) . 1_455
N8 C6 N5 N6 2.0(12) . .
C5 C6 N5 N6 -176.9(10) . .
N8 C6 N5 Cd3 -150.8(8) . .
C5 C6 N5 Cd3 30.3(15) . .
N9' Cd3 N5 C6 161.3(14) . .
N1 Cd3 N5 C6 78.2(9) . .
N9 Cd3 N5 C6 171.2(9) . .
O1 Cd3 N5 C6 5.2(9) . .
Br1 Cd3 N5 C6 -84.0(9) 2_665 .
Br1 Cd3 N5 C6 55(3) . .
N9' Cd3 N5 N6 13.3(14) . .
N1 Cd3 N5 N6 -69.8(9) . .
N9 Cd3 N5 N6 23.1(9) . .
O1 Cd3 N5 N6 -142.9(9) . .
Br1 Cd3 N5 N6 128.0(8) 2_665 .
Br1 Cd3 N5 N6 -93(3) . .
C6 N5 N6 N7 -2.3(11) . .
Cd3 N5 N6 N7 150.4(7) . .
C6 N5 N6 Cd2 -175.3(7) . .
Cd3 N5 N6 Cd2 -22.6(11) . .
N9' Cd2 N6 N7 -154.8(15) . .
N4 Cd2 N6 N7 102.8(9) 1_655 .
N9 Cd2 N6 N7 -163.8(9) . .
N12 Cd2 N6 N7 -92(3) 1_655 .
N14 Cd2 N6 N7 -55.1(9) 2_676 .
N7 Cd2 N6 N7 21.8(10) 2_766 .
N9' Cd2 N6 N5 16.8(14) . .
N4 Cd2 N6 N5 -85.6(8) 1_655 .
N9 Cd2 N6 N5 7.8(8) . .
N12 Cd2 N6 N5 79(4) 1_655 .
N14 Cd2 N6 N5 116.5(8) 2_676 .
N7 Cd2 N6 N5 -166.5(7) 2_766 .
N5 N6 N7 N8 1.7(11) . .
Cd2 N6 N7 N8 174.1(6) . .
N5 N6 N7 Cd2 158.6(7) . 2_766
Cd2 N6 N7 Cd2 -28.9(13) . 2_766
N5 C6 N8 N7 -1.0(13) . .
C5 C6 N8 N7 177.9(10) . .
N5 C6 N8 Cd1 157.5(8) . 1_545
C5 C6 N8 Cd1 -23.7(18) . 1_545
N6 N7 N8 C6 -0.5(12) . .
Cd2 N7 N8 C6 -160.7(7) 2_766 .
N6 N7 N8 Cd1 -164.1(6) . 1_545
Cd2 N7 N8 Cd1 35.7(9) 2_766 1_545
N9' Cd2 N9 N10 91(7) . .
N4 Cd2 N9 N10 -121.9(11) 1_655 .
N6 Cd2 N9 N10 137.9(11) . .
N12 Cd2 N9 N10 -36.7(11) 1_655 .
N14 Cd2 N9 N10 49.3(11) 2_676 .
N7 Cd2 N9 N10 -82(2) 2_766 .
N9' Cd2 N9 Cd3 -38(6) . .
N4 Cd2 N9 Cd3 108.4(4) 1_655 .
N6 Cd2 N9 Cd3 8.2(4) . .
N12 Cd2 N9 Cd3 -166.5(4) 1_655 .
N14 Cd2 N9 Cd3 -80.4(5) 2_676 .
N7 Cd2 N9 Cd3 148.4(19) 2_766 .
N9' Cd3 N9 N10 -95(6) . .
N1 Cd3 N9 N10 -55.0(11) . .
N5 Cd3 N9 N10 -143.9(11) . .
O1 Cd3 N9 N10 -96.6(13) . .
Br1 Cd3 N9 N10 124.9(10) 2_665 .
Br1 Cd3 N9 N10 31.4(10) . .
N9' Cd3 N9 Cd2 35(6) . .
N1 Cd3 N9 Cd2 74.6(5) . .
N5 Cd3 N9 Cd2 -14.3(4) . .
O1 Cd3 N9 Cd2 33.0(12) . .
Br1 Cd3 N9 Cd2 -105.5(4) 2_665 .
Br1 Cd3 N9 Cd2 161.0(4) . .
Cd2 N9 N10 N11 133(9) . .
Cd3 N9 N10 N11 -97(9) . .
N4 Cd2 N9' N10' -44(4) 1_655 .
N6 Cd2 N9' N10' -143(4) . .
N9 Cd2 N9' N10' -10(4) . .
N12 Cd2 N9' N10' 42(4) 1_655 .
N14 Cd2 N9' N10' 130(4) 2_676 .
N7 Cd2 N9' N10' 154(17) 2_766 .
N4 Cd2 N9' Cd3 91(2) 1_655 .
N6 Cd2 N9' Cd3 -7(2) . .
N9 Cd2 N9' Cd3 126(8) . .
N12 Cd2 N9' Cd3 178(2) 1_655 .
N14 Cd2 N9' Cd3 -95(3) 2_676 .
N7 Cd2 N9' Cd3 -70(21) 2_766 .
N1 Cd3 N9' N10' -130(4) . .
N5 Cd3 N9' N10' 140(4) . .
N9 Cd3 N9' N10' 10(4) . .
O1 Cd3 N9' N10' -171(3) . .
Br1 Cd3 N9' N10' 53(4) 2_665 .
Br1 Cd3 N9' N10' -45(4) . .
N1 Cd3 N9' Cd2 91(2) . .
N5 Cd3 N9' Cd2 1(2) . .
N9 Cd3 N9' Cd2 -129(8) . .
O1 Cd3 N9' Cd2 50(4) . .
Br1 Cd3 N9' Cd2 -86(2) 2_665 .
Br1 Cd3 N9' Cd2 176(2) . .
Cd2 N9' N10' N11' -53(57) . .
Cd3 N9' N10' N11' 160(55) . .
N3 Cd1 N12 N13 -172.1(9) . .
N3 Cd1 N12 N13 7.9(9) 2_676 .
N12 Cd1 N12 N13 -94(100) 2_676 .
N8 Cd1 N12 N13 -82.5(9) 1_565 .
N8 Cd1 N12 N13 97.5(9) 2_666 .
N3 Cd1 N12 Cd2 41.2(4) . 1_455
N3 Cd1 N12 Cd2 -138.8(4) 2_676 1_455
N12 Cd1 N12 Cd2 119(100) 2_676 1_455
N8 Cd1 N12 Cd2 130.8(4) 1_565 1_455
N8 Cd1 N12 Cd2 -49.2(4) 2_666 1_455
Cd1 N12 N13 N14 89(28) . .
Cd2 N12 N13 N14 -131(27) 1_455 .
N12 N13 N14 Cd2 179(100) . 2_676
C5 C4 O1 C3 -175.0(10) . .
C5 C4 O1 Cd3 -25.7(14) . .
C2 C3 O1 C4 77.1(14) . .
C2 C3 O1 Cd3 -77.3(13) . .
N9' Cd3 O1 C4 -54(2) . .
N1 Cd3 O1 C4 -97.4(10) . .
N5 Cd3 O1 C4 -5.5(9) . .
N9 Cd3 O1 C4 -53.6(14) . .
Br1 Cd3 O1 C4 86.6(9) 2_665 .
Br1 Cd3 O1 C4 178.5(9) . .
N9' Cd3 O1 C3 94(2) . .
N1 Cd3 O1 C3 51.1(8) . .
N5 Cd3 O1 C3 143.0(8) . .
N9 Cd3 O1 C3 94.9(12) . .
Br1 Cd3 O1 C3 -124.9(8) 2_665 .
Br1 Cd3 O1 C3 -33.0(8) . .
