#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117081.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_7117081
loop_
_publ_author_name
'Cheng Chen'
'Li-Xuan Cai'
'Bin Tan'
'Ya-Jun Zhang'
'Xiao-Dong Yang'
'Jie Zhang'
_publ_section_title
;
 Ammonia detection by using flexible Lewis acidic sites in luminescent
 porous frameworks constructed from a bipyridinium derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              8189
_journal_paper_doi               10.1039/C5cc01239B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C44 H32 Br2 Cd2 N4 O8'
_chemical_formula_sum            'C44 H32 Br2 Cd2 N4 O8'
_chemical_formula_weight         1129.36
_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
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                102.462(5)
_cell_angle_beta                 103.387(7)
_cell_angle_gamma                100.625(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0867(7)
_cell_length_b                   18.0356(10)
_cell_length_c                   18.8207(12)
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      81.0685
_cell_measurement_theta_min      3.0764
_cell_volume                     2839.4(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_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      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19057
_diffrn_reflns_theta_full        72.09
_diffrn_reflns_theta_max         72.09
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    8.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ? '
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0612
_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)+(0.0450P)²+5.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                7296
_reflns_number_total             10969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01239b2.cif
_cod_data_source_block           2-Br
_cod_original_cell_volume        2839.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117081
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 0.30703(5) 0.26750(2) 0.45593(3) 0.05346(13) Uani 1 1 d . . .
Cd2 Cd 0.14212(6) 0.69356(3) 0.93654(3) 0.06368(15) Uani 1 1 d . A .
Br1 Br 0.42410(9) 0.32393(4) 0.36012(5) 0.0673(2) Uani 1 1 d . . .
Br2 Br -0.15553(12) 0.67520(6) 0.89814(9) 0.1155(4) Uani 1 1 d . . .
O1 O 0.3713(5) 0.3859(3) 0.5462(3) 0.0635(12) Uani 1 1 d . . .
O2 O 0.2230(6) 0.2904(3) 0.5703(3) 0.0782(15) Uani 1 1 d . . .
O3 O 0.2663(8) 0.6539(3) 0.8476(4) 0.109(2) Uani 1 1 d . A .
O4 O 0.1377(8) 0.5595(3) 0.8777(3) 0.100(2) Uani 1 1 d . A .
O5 O 0.2744(7) 0.1342(3) 0.4374(4) 0.0944(19) Uani 1 1 d . . .
O6 O 0.5051(6) 0.2052(3) 0.5051(4) 0.0848(16) Uani 1 1 d . . .
O7 O 0.2047(6) 0.8148(3) 0.9090(3) 0.0802(15) Uani 1 1 d . A .
O8 O 0.3305(11) 0.8076(4) 1.0167(4) 0.161(4) Uani 1 1 d . A .
N1 N 0.0450(6) 0.2407(3) 0.3880(3) 0.0610(14) Uani 1 1 d . . .
N2 N -0.7441(7) 0.1353(4) 0.1837(4) 0.0698(16) Uani 1 1 d . . .
N3 N 0.1838(9) 0.6565(4) 1.0490(4) 0.0822(19) Uani 1 1 d D . .
N4 N 0.2739(6) 0.5431(3) 1.3881(3) 0.0589(14) Uani 1 1 d . . .
C1 C 0.0032(8) 0.2380(4) 0.3152(4) 0.0650(18) Uani 1 1 d . . .
H1A H 0.0826 0.2520 0.2919 0.078 Uiso 1 1 calc R . .
C2 C -0.1483(9) 0.2161(5) 0.2720(4) 0.0694(19) Uani 1 1 d . . .
H2A H -0.1726 0.2140 0.2197 0.083 Uiso 1 1 calc R . .
C3 C -0.2659(8) 0.1970(4) 0.3042(4) 0.0597(16) Uani 1 1 d . . .
C4 C -0.2228(9) 0.2007(5) 0.3811(5) 0.075(2) Uani 1 1 d . . .
H4A H -0.2997 0.1877 0.4060 0.090 Uiso 1 1 calc R . .
C5 C -0.0658(10) 0.2238(5) 0.4207(5) 0.079(2) Uani 1 1 d . . .
H5A H -0.0368 0.2275 0.4734 0.095 Uiso 1 1 calc R . .
C6 C -0.4324(8) 0.1728(4) 0.2596(4) 0.0586(16) Uani 1 1 d . . .
C7 C -0.4857(8) 0.2029(4) 0.1995(4) 0.0656(18) Uani 1 1 d . . .
H7A H -0.4147 0.2374 0.1843 0.079 Uiso 1 1 calc R . .
C8 C -0.6423(9) 0.1823(5) 0.1623(5) 0.074(2) Uani 1 1 d . . .
H8A H -0.6786 0.2020 0.1203 0.088 Uiso 1 1 calc R . .
C9 C -0.6961(9) 0.1027(5) 0.2401(5) 0.079(2) Uani 1 1 d . . .
H9A H -0.7698 0.0671 0.2529 0.095 Uiso 1 1 calc R . .
C10 C -0.5413(9) 0.1209(5) 0.2790(5) 0.080(2) Uani 1 1 d . . .
H10A H -0.5076 0.0984 0.3191 0.095 Uiso 1 1 calc R . .
C11 C -0.9144(8) 0.1177(5) 0.1442(5) 0.083(3) Uani 1 1 d . . .
H11A H -0.9415 0.1663 0.1351 0.100 Uiso 1 1 calc R . .
H11B H -0.9755 0.0992 0.1770 0.100 Uiso 1 1 calc R . .
C12 C -0.9577(8) 0.0556(5) 0.0689(5) 0.071(2) Uani 1 1 d . . .
C13 C -0.9734(11) 0.0783(5) 0.0042(6) 0.093(3) Uani 1 1 d . . .
H13A H -0.9561 0.1324 0.0062 0.111 Uiso 1 1 calc R . .
C14 C -0.9849(10) -0.0222(5) 0.0654(5) 0.088(2) Uani 1 1 d . . .
H14A H -0.9753 -0.0383 0.1107 0.106 Uiso 1 1 calc R . .
C17 C 0.2221(10) 0.6124(4) 1.1837(4) 0.074(2) Uani 1 1 d D . .
C15 C 0.194(4) 0.5855(8) 1.0547(14) 0.105(6) Uani 0.451(11) 1 d PDU A 1
H15A H 0.1744 0.5473 1.0080 0.126 Uiso 0.451(11) 1 calc PR A 1
C16 C 0.228(3) 0.5588(11) 1.1194(8) 0.095(5) Uani 0.451(11) 1 d PDU A 1
H16A H 0.2521 0.5098 1.1196 0.114 Uiso 0.451(11) 1 calc PR A 1
C18 C 0.160(3) 0.6766(9) 1.1773(9) 0.094(5) Uani 0.451(11) 1 d PDU A 1
H18A H 0.1332 0.7071 1.2180 0.112 Uiso 0.451(11) 1 calc PR A 1
C19 C 0.140(3) 0.6929(11) 1.1068(9) 0.101(5) Uani 0.451(11) 1 d PDU A 1
H19A H 0.0909 0.7339 1.0997 0.121 Uiso 0.451(11) 1 calc PR A 1
C15B C 0.129(3) 0.5825(7) 1.0447(11) 0.112(5) Uani 0.549(11) 1 d PDU A 2
H15B H 0.0843 0.5443 0.9972 0.134 Uiso 0.549(11) 1 calc PR A 2
C16B C 0.140(3) 0.5624(11) 1.1127(7) 0.108(5) Uani 0.549(11) 1 d PDU A 2
H16B H 0.0885 0.5108 1.1104 0.129 Uiso 0.549(11) 1 calc PR A 2
C18B C 0.294(3) 0.6884(7) 1.1830(8) 0.110(5) Uani 0.549(11) 1 d PDU A 2
H18B H 0.3599 0.7251 1.2286 0.132 Uiso 0.549(11) 1 calc PR A 2
C19B C 0.268(3) 0.7092(8) 1.1144(7) 0.106(5) Uani 0.549(11) 1 d PDU A 2
H19B H 0.3108 0.7614 1.1143 0.127 Uiso 0.549(11) 1 calc PR A 2
C20 C 0.2421(9) 0.5879(4) 1.2547(4) 0.0671(18) Uani 1 1 d . A .
C21 C 0.2293(10) 0.5099(4) 1.2549(5) 0.077(2) Uani 1 1 d . . .
H21A H 0.2078 0.4707 1.2085 0.092 Uiso 1 1 calc R A .
C22 C 0.2479(10) 0.4898(4) 1.3219(5) 0.075(2) Uani 1 1 d . A .
H22A H 0.2421 0.4365 1.3215 0.090 Uiso 1 1 calc R . .
C23 C 0.2881(9) 0.6187(4) 1.3900(4) 0.0703(19) Uani 1 1 d . A .
H23A H 0.3090 0.6564 1.4373 0.084 Uiso 1 1 calc R . .
C24 C 0.2728(9) 0.6427(4) 1.3249(4) 0.072(2) Uani 1 1 d . . .
H24A H 0.2831 0.6966 1.3273 0.086 Uiso 1 1 calc R A .
C25 C 0.2909(8) 0.5180(5) 1.4588(4) 0.0650(18) Uani 1 1 d . . .
H25A H 0.3746 0.5574 1.5003 0.078 Uiso 1 1 calc R . .
H25B H 0.3213 0.4675 1.4515 0.078 Uiso 1 1 calc R . .
C26 C 0.1404(7) 0.5087(4) 1.4802(4) 0.0547(15) Uani 1 1 d . . .
C27 C 0.0188(9) 0.4434(5) 1.4439(5) 0.078(2) Uani 1 1 d . . .
H27A H 0.0299 0.4038 1.4046 0.094 Uiso 1 1 calc R . .
C28 C 0.1193(9) 0.5651(5) 1.5362(5) 0.075(2) Uani 1 1 d . . .
H28A H 0.2012 0.6108 1.5617 0.090 Uiso 1 1 calc R . .
C29 C 0.2932(7) 0.3613(4) 0.5865(4) 0.0549(15) Uani 1 1 d . . .
C30 C 0.2790(8) 0.4177(4) 0.6542(4) 0.0537(15) Uani 1 1 d . . .
C31 C 0.3506(9) 0.4948(4) 0.6708(4) 0.070(2) Uani 1 1 d . . .
H31A H 0.4143 0.5120 0.6411 0.084 Uiso 1 1 calc R . .
C32 C 0.3315(9) 0.5493(4) 0.7312(5) 0.074(2) Uani 1 1 d . . .
H32A H 0.3804 0.6033 0.7416 0.089 Uiso 1 1 calc R . .
C33 C 0.2426(8) 0.5248(4) 0.7753(4) 0.0629(18) Uani 1 1 d . A .
C34 C 0.1693(11) 0.4477(5) 0.7581(5) 0.092(3) Uani 1 1 d . . .
H34A H 0.1047 0.4306 0.7875 0.111 Uiso 1 1 calc R . .
C35 C 0.1881(11) 0.3933(5) 0.6979(5) 0.091(3) Uani 1 1 d . . .
H35A H 0.1379 0.3394 0.6870 0.109 Uiso 1 1 calc R . .
C36 C 0.2127(10) 0.5841(4) 0.8374(5) 0.073(2) Uani 1 1 d . . .
C37 C 0.4107(10) 0.1412(4) 0.4777(5) 0.070(2) Uani 1 1 d . . .
C38 C 0.4576(9) 0.0677(4) 0.4882(5) 0.069(2) Uani 1 1 d . . .
C39 C 0.3546(11) -0.0048(5) 0.4549(7) 0.103(3) Uani 1 1 d . . .
H39A H 0.2530 -0.0092 0.4240 0.124 Uiso 1 1 calc R . .
C40 C 0.5992(11) 0.0721(5) 0.5328(6) 0.102(3) Uani 1 1 d . . .
H40A H 0.6698 0.1220 0.5567 0.123 Uiso 1 1 calc R . .
C41 C 0.3068(10) 0.8440(4) 0.9694(5) 0.070(2) Uani 1 1 d . . .
C42 C 0.4069(9) 0.9253(4) 0.9857(4) 0.0671(19) Uani 1 1 d . A .
C43 C 0.3847(11) 0.9656(5) 0.9326(5) 0.095(3) Uani 1 1 d . . .
H43A H 0.3063 0.9425 0.8856 0.114 Uiso 1 1 calc R A .
C44 C 0.5217(12) 0.9584(5) 1.0526(6) 0.105(3) Uani 1 1 d . . .
H44A H 0.5384 0.9298 1.0893 0.126 Uiso 1 1 calc R A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 Cd1 O5 144.4(2) . .
O1 Cd1 N1 108.78(19) . .
O5 Cd1 N1 87.3(2) . .
O1 Cd1 O6 102.66(19) . .
O5 Cd1 O6 54.93(19) . .
N1 Cd1 O6 142.20(19) . .
O1 Cd1 O2 54.84(16) . .
O5 Cd1 O2 96.2(2) . .
N1 Cd1 O2 87.2(2) . .
O6 Cd1 O2 94.3(2) . .
O1 Cd1 Br1 94.94(11) . .
O5 Cd1 Br1 114.78(18) . .
N1 Cd1 Br1 97.25(14) . .
O6 Cd1 Br1 100.47(15) . .
O2 Cd1 Br1 148.83(13) . .
O1 Cd1 C37 124.6(2) . .
O5 Cd1 C37 27.8(2) . .
N1 Cd1 C37 115.1(2) . .
O6 Cd1 C37 27.1(2) . .
O2 Cd1 C37 94.8(2) . .
Br1 Cd1 C37 110.74(16) . .
O1 Cd1 C29 27.28(17) . .
O5 Cd1 C29 121.8(2) . .
N1 Cd1 C29 98.1(2) . .
O6 Cd1 C29 100.4(2) . .
O2 Cd1 C29 27.58(18) . .
Br1 Cd1 C29 121.74(14) . .
C37 Cd1 C29 112.4(2) . .
O3 Cd2 N3 121.3(3) . .
O3 Cd2 O7 83.3(2) . .
N3 Cd2 O7 133.0(2) . .
O3 Cd2 O8 100.9(3) . .
N3 Cd2 O8 81.2(2) . .
O7 Cd2 O8 53.6(2) . .
O3 Cd2 O4 53.92(18) . .
N3 Cd2 O4 85.1(2) . .
O7 Cd2 O4 135.64(19) . .
O8 Cd2 O4 137.2(3) . .
O3 Cd2 Br2 120.5(2) . .
N3 Cd2 Br2 101.65(19) . .
O7 Cd2 Br2 96.53(14) . .
O8 Cd2 Br2 126.4(3) . .
O4 Cd2 Br2 96.04(18) . .
O3 Cd2 C36 26.9(2) . .
N3 Cd2 C36 105.7(2) . .
O7 Cd2 C36 109.0(2) . .
O8 Cd2 C36 122.4(3) . .
O4 Cd2 C36 27.20(19) . .
Br2 Cd2 C36 108.40(19) . .
O3 Cd2 C41 91.5(2) . .
N3 Cd2 C41 107.4(2) . .
O7 Cd2 C41 26.9(2) . .
O8 Cd2 C41 26.7(2) . .
O4 Cd2 C41 143.3(2) . .
Br2 Cd2 C41 114.11(18) . .
C36 Cd2 C41 118.0(2) . .
C29 O1 Cd1 94.9(4) . .
C29 O2 Cd1 89.0(4) . .
C36 O3 Cd2 95.1(5) . .
C36 O4 Cd2 88.6(5) . .
C37 O5 Cd1 93.4(5) . .
C37 O6 Cd1 89.7(5) . .
C41 O7 Cd2 92.9(5) . .
C41 O8 Cd2 92.5(5) . .
C5 N1 C1 118.2(6) . .
C5 N1 Cd1 120.4(5) . .
C1 N1 Cd1 121.3(5) . .
C8 N2 C9 121.0(7) . .
C8 N2 C11 119.6(7) . .
C9 N2 C11 119.4(7) . .
C15B N3 C15 24(2) . .
C15B N3 C19 102.1(14) . .
C15 N3 C19 109.6(16) . .
C15B N3 C19B 122.5(12) . .
C15 N3 C19B 109.0(14) . .
C19 N3 C19B 49.3(12) . .
C15B N3 Cd2 117.6(9) . .
C15 N3 Cd2 125.0(12) . .
C19 N3 Cd2 120.7(9) . .
C19B N3 Cd2 119.8(7) . .
C23 N4 C22 119.9(6) . .
C23 N4 C25 120.6(6) . .
C22 N4 C25 119.5(6) . .
N1 C1 C2 123.0(7) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 120.0(7) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C2 C3 C4 117.3(7) . .
C2 C3 C6 121.9(7) . .
C4 C3 C6 120.8(6) . .
C5 C4 C3 118.9(7) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
N1 C5 C4 122.6(7) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
C7 C6 C10 118.2(7) . .
C7 C6 C3 121.1(6) . .
C10 C6 C3 120.7(7) . .
C8 C7 C6 119.3(7) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
N2 C8 C7 121.3(8) . .
N2 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
N2 C9 C10 120.0(8) . .
N2 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C9 C10 C6 120.1(8) . .
C9 C10 H10A 120.0 . .
C6 C10 H10A 120.0 . .
N2 C11 C12 111.2(6) . .
N2 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
N2 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C13 C12 C14 119.6(8) . .
C13 C12 C11 119.0(8) . .
C14 C12 C11 121.4(9) . .
C12 C13 C14 119.9(9) . 2_355
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 2_355 .
C12 C14 C13 120.5(9) . 2_355
C12 C14 H14A 119.7 . .
C13 C14 H14A 119.7 2_355 .
C16B C17 C18 98.5(14) . .
C16B C17 C16 33.0(14) . .
C18 C17 C16 120.8(13) . .
C16B C17 C18B 114.6(11) . .
C18 C17 C18B 49.5(12) . .
C16 C17 C18B 108.8(13) . .
C16B C17 C20 123.6(10) . .
C18 C17 C20 119.8(8) . .
C16 C17 C20 117.3(11) . .
C18B C17 C20 121.7(8) . .
N3 C15 C16 129(2) . .
N3 C15 H15A 115.3 . .
C16 C15 H15A 115.3 . .
C15 C16 C17 112(2) . .
C15 C16 H16A 124.0 . .
C17 C16 H16A 124.0 . .
C17 C18 C19 115.3(14) . .
C17 C18 H18A 122.4 . .
C19 C18 H18A 122.4 . .
N3 C19 C18 126.1(16) . .
N3 C19 H19A 117.0 . .
C18 C19 H19A 117.0 . .
N3 C15B C16B 117.1(17) . .
N3 C15B H15B 121.4 . .
C16B C15B H15B 121.4 . .
C17 C16B C15B 124.6(16) . .
C17 C16B H16B 117.7 . .
C15B C16B H16B 117.7 . .
C19B C18B C17 119.4(12) . .
C19B C18B H18B 120.3 . .
C17 C18B H18B 120.3 . .
N3 C19B C18B 120.9(12) . .
N3 C19B H19B 119.6 . .
C18B C19B H19B 119.6 . .
C21 C20 C24 117.1(7) . .
C21 C20 C17 121.8(7) . .
C24 C20 C17 121.0(7) . .
C22 C21 C20 119.9(8) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
N4 C22 C21 121.8(7) . .
N4 C22 H22A 119.1 . .
C21 C22 H22A 119.1 . .
N4 C23 C24 121.0(7) . .
N4 C23 H23A 119.5 . .
C24 C23 H23A 119.5 . .
C23 C24 C20 120.3(7) . .
C23 C24 H24A 119.9 . .
C20 C24 H24A 119.9 . .
N4 C25 C26 110.7(6) . .
N4 C25 H25A 109.5 . .
C26 C25 H25A 109.5 . .
N4 C25 H25B 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C28 C26 C27 117.9(6) . .
C28 C26 C25 121.2(6) . .
C27 C26 C25 120.9(7) . .
C26 C27 C28 120.9(7) . 2_568
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 2_568 .
C26 C28 C27 121.2(7) . 2_568
C26 C28 H28A 119.4 . .
C27 C28 H28A 119.4 2_568 .
O1 C29 O2 121.2(6) . .
O1 C29 C30 119.4(6) . .
O2 C29 C30 119.4(6) . .
O1 C29 Cd1 57.8(3) . .
O2 C29 Cd1 63.4(4) . .
C30 C29 Cd1 174.6(5) . .
C31 C30 C35 119.2(6) . .
C31 C30 C29 119.7(6) . .
C35 C30 C29 121.0(6) . .
C30 C31 C32 120.7(6) . .
C30 C31 H31A 119.6 . .
C32 C31 H31A 119.6 . .
C33 C32 C31 120.1(6) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C34 C33 C32 119.2(7) . .
C34 C33 C36 120.2(6) . .
C32 C33 C36 120.3(6) . .
C33 C34 C35 120.7(7) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C30 C35 C34 120.1(7) . .
C30 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
O3 C36 O4 121.8(7) . .
O3 C36 C33 120.0(6) . .
O4 C36 C33 118.2(7) . .
O3 C36 Cd2 58.1(4) . .
O4 C36 Cd2 64.2(4) . .
C33 C36 Cd2 174.3(6) . .
O6 C37 O5 121.7(7) . .
O6 C37 C38 120.5(8) . .
O5 C37 C38 117.7(7) . .
O6 C37 Cd1 63.1(4) . .
O5 C37 Cd1 58.7(4) . .
C38 C37 Cd1 176.3(6) . .
C40 C38 C39 118.8(7) . .
C40 C38 C37 120.1(7) . .
C39 C38 C37 121.0(8) . .
C38 C39 C40 119.6(8) . 2_656
C38 C39 H39A 120.2 . .
C40 C39 H39A 120.2 2_656 .
C38 C40 C39 121.6(8) . 2_656
C38 C40 H40A 119.2 . .
C39 C40 H40A 119.2 2_656 .
O8 C41 O7 120.9(7) . .
O8 C41 C42 118.9(8) . .
O7 C41 C42 120.2(7) . .
O8 C41 Cd2 60.8(4) . .
O7 C41 Cd2 60.2(4) . .
C42 C41 Cd2 176.0(6) . .
C43 C42 C44 119.8(7) . .
C43 C42 C41 119.4(7) . .
C44 C42 C41 120.8(7) . .
C42 C43 C44 119.6(8) . 2_677
C42 C43 H43A 120.2 . .
C44 C43 H43A 120.2 2_677 .
C42 C44 C43 120.6(8) . 2_677
C42 C44 H44A 119.7 . .
C43 C44 H44A 119.7 2_677 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.303(5) .
Cd1 O5 2.306(5) .
Cd1 N1 2.332(6) .
Cd1 O6 2.404(6) .
Cd1 O2 2.425(5) .
Cd1 Br1 2.5885(9) .
Cd1 C37 2.694(7) .
Cd1 C29 2.711(7) .
Cd2 O3 2.289(5) .
Cd2 N3 2.324(7) .
Cd2 O7 2.353(6) .
Cd2 O8 2.366(6) .
Cd2 O4 2.421(6) .
Cd2 Br2 2.5707(12) .
Cd2 C36 2.687(7) .
Cd2 C41 2.708(8) .
O1 C29 1.247(8) .
O2 C29 1.255(8) .
O3 C36 1.219(9) .
O4 C36 1.229(9) .
O5 C37 1.261(10) .
O6 C37 1.228(9) .
O7 C41 1.226(9) .
O8 C41 1.219(10) .
N1 C5 1.320(9) .
N1 C1 1.322(9) .
N2 C8 1.330(10) .
N2 C9 1.346(11) .
N2 C11 1.494(9) .
N3 C15B 1.313(10) .
N3 C15 1.325(10) .
N3 C19 1.326(10) .
N3 C19B 1.341(10) .
N4 C23 1.337(9) .
N4 C22 1.340(9) .
N4 C25 1.480(8) .
C1 C2 1.362(10) .
C1 H1A 0.9500 .
C2 C3 1.372(9) .
C2 H2A 0.9500 .
C3 C4 1.392(10) .
C3 C6 1.482(10) .
C4 C5 1.384(11) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.383(10) .
C6 C10 1.400(10) .
C7 C8 1.373(10) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.368(11) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.520(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.351(12) .
C12 C14 1.364(12) .
C13 C14 1.393(11) 2_355
C13 H13A 0.9500 .
C14 C13 1.393(11) 2_355
C14 H14A 0.9500 .
C17 C16B 1.386(9) .
C17 C18 1.394(9) .
C17 C16 1.395(9) .
C17 C18B 1.411(8) .
C17 C20 1.478(10) .
C15 C16 1.394(9) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C18 C19 1.400(9) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C15B C16B 1.391(9) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C18B C19B 1.402(9) .
C18B H18B 0.9500 .
C19B H19B 0.9500 .
C20 C21 1.391(10) .
C20 C24 1.401(10) .
C21 C22 1.369(11) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.372(10) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.504(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C28 1.372(10) .
C26 C27 1.377(10) .
C27 C28 1.382(10) 2_568
C27 H27A 0.9500 .
C28 C27 1.382(10) 2_568
C28 H28A 0.9500 .
C29 C30 1.496(9) .
C30 C31 1.356(9) .
C30 C35 1.374(9) .
C31 C32 1.400(10) .
C31 H31A 0.9500 .
C32 C33 1.369(9) .
C32 H32A 0.9500 .
C33 C34 1.360(10) .
C33 C36 1.516(10) .
C34 C35 1.395(11) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C37 C38 1.503(10) .
C38 C40 1.343(12) .
C38 C39 1.380(11) .
C39 C40 1.402(11) 2_656
C39 H39A 0.9500 .
C40 C39 1.402(11) 2_656
C40 H40A 0.9500 .
C41 C42 1.502(10) .
C42 C43 1.357(12) .
C42 C44 1.366(11) .
C43 C44 1.406(11) 2_677
C43 H43A 0.9500 .
C44 C43 1.406(11) 2_677
C44 H44A 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.069 -0.093 0.407 902.6 224.0
