#------------------------------------------------------------------------------
#$Date: 2016-03-26 04:00:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180205 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/99/7109901.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_7109901
loop_
_publ_author_name
'Joseph W. Nugent'
'Hyunjung Lee'
'Hee-Seung Lee'
'Joseph H. Reibenspies'
'Robert D. Hancock'
_publ_section_title
;
 Mechanism of chelation enhanced fluorescence in complexes of cadmium(II),
 and a possible new type of anion sensor
;
_journal_name_full               Chem.Commun.
_journal_page_first              9749
_journal_paper_doi               10.1039/c3cc45829f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '2(C27 H23 Cd Cl2 N3)'
_chemical_formula_sum            'C54 H46 Cd2 Cl4 N6'
_chemical_formula_weight         1145.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2013-06-27
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                103.029(2)
_cell_angle_beta                 106.274(2)
_cell_angle_gamma                91.596(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5910(4)
_cell_length_b                   14.3562(6)
_cell_length_c                   16.9432(7)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.45
_cell_volume                     2397.83(17)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         1.291
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2009/1 (Bruker,2010) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8054.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear whitish colourless'
_exptl_crystal_colour_lustre     colorless
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.676
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+2.3476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9542
_reflns_number_total             11130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc45829f.txt
_cod_data_source_block           rh96
_cod_database_code               7109901
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C22(H22A,H22B), C33(H33A,H33B), C34(H34A,H34B),
 C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C38(H38), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54)
;
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.509
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 1.25737(2) 0.30489(2) 1.12749(2) 0.02035(6) Uani 1 1 d . .
Cd2 Cd 0.14182(2) 0.91837(2) 0.52377(2) 0.01777(6) Uani 1 1 d . .
Cl1 Cl 1.46088(7) 0.29152(5) 1.08719(4) 0.02727(14) Uani 1 1 d . .
Cl2 Cl 1.25582(7) 0.45499(4) 1.23367(4) 0.02580(14) Uani 1 1 d . .
Cl3 Cl 0.03062(6) 1.00138(4) 0.40371(4) 0.02112(12) Uani 1 1 d . .
Cl4 Cl 0.33307(6) 1.03468(5) 0.61449(5) 0.03018(15) Uani 1 1 d . .
N1 N 1.2948(2) 0.20839(15) 1.22413(13) 0.0203(4) Uani 1 1 d . .
N2 N 1.04281(19) 0.23741(15) 1.13241(12) 0.0169(4) Uani 1 1 d . .
N3 N 1.0894(2) 0.34124(16) 1.02055(14) 0.0256(5) Uani 1 1 d . .
N4 N 0.1705(2) 0.81089(16) 0.61346(14) 0.0210(4) Uani 1 1 d . .
N5 N 0.0132(2) 0.75845(15) 0.44306(13) 0.0188(4) Uani 1 1 d . .
N6 N 0.2580(2) 0.83210(16) 0.43600(14) 0.0216(4) Uani 1 1 d . .
C1 C 1.1942(2) 0.19321(17) 1.25471(15) 0.0185(5) Uani 1 1 d . .
C2 C 1.2051(3) 0.14113(19) 1.31547(17) 0.0239(5) Uani 1 1 d . .
H2 H 1.1320 0.1305 1.3356 0.029 Uiso 1 1 calc R U
C3 C 1.3238(3) 0.1048(2) 1.34655(19) 0.0311(6) Uani 1 1 d . .
H3 H 1.3336 0.0695 1.3888 0.037 Uiso 1 1 calc R U
C4 C 1.4276(3) 0.1204(2) 1.3154(2) 0.0339(7) Uani 1 1 d . .
H4 H 1.5100 0.0961 1.3356 0.041 Uiso 1 1 calc R U
C5 C 1.4089(3) 0.1722(2) 1.25412(19) 0.0287(6) Uani 1 1 d . .
H5 H 1.4801 0.1826 1.2323 0.034 Uiso 1 1 calc R U
C6 C 1.0702(2) 0.23939(18) 1.22272(15) 0.0192(5) Uani 1 1 d . .
H6A H 0.9946 0.2051 1.2313 0.023 Uiso 1 1 calc R U
H6B H 1.0799 0.3068 1.2558 0.023 Uiso 1 1 calc R U
C7 C 0.9865(2) 0.13799(18) 1.08218(15) 0.0192(5) Uani 1 1 d . .
H7A H 0.9011 0.1239 1.0923 0.023 Uiso 1 1 calc R U
H7B H 1.0471 0.0919 1.1034 0.023 Uiso 1 1 calc R U
C8 C 0.9642(2) 0.12142(17) 0.98763(16) 0.0187(5) Uani 1 1 d . .
C9 C 0.8383(2) 0.12787(17) 0.93329(16) 0.0197(5) Uani 1 1 d . .
C10 C 0.8210(3) 0.11614(18) 0.84415(16) 0.0222(5) Uani 1 1 d . .
C11 C 0.6948(3) 0.1266(2) 0.78972(18) 0.0292(6) Uani 1 1 d . .
H11 H 0.6837 0.1185 0.7309 0.035 Uiso 1 1 calc R U
C12 C 0.5909(3) 0.1478(2) 0.81977(19) 0.0321(6) Uani 1 1 d . .
H12 H 0.5083 0.1554 0.7825 0.038 Uiso 1 1 calc R U
C13 C 0.6061(3) 0.1586(2) 0.90695(18) 0.0280(6) Uani 1 1 d . .
H13 H 0.5330 0.1735 0.9280 0.034 Uiso 1 1 calc R U
C14 C 0.7239(3) 0.14814(19) 0.96149(17) 0.0234(5) Uani 1 1 d . .
H14 H 0.7304 0.1544 1.0196 0.028 Uiso 1 1 calc R U
C15 C 0.9266(3) 0.09421(18) 0.81239(16) 0.0229(5) Uani 1 1 d . .
H15 H 0.9145 0.0864 0.7535 0.027 Uiso 1 1 calc R U
C16 C 1.0500(3) 0.08334(18) 0.86452(16) 0.0211(5) Uani 1 1 d . .
C17 C 1.1564(3) 0.05674(19) 0.83038(18) 0.0249(5) Uani 1 1 d . .
H17 H 1.1428 0.0465 0.7711 0.030 Uiso 1 1 calc R U
C18 C 1.2771(3) 0.04587(19) 0.88152(18) 0.0270(6) Uani 1 1 d . .
H18 H 1.3469 0.0280 0.8579 0.032 Uiso 1 1 calc R U
C19 C 1.2979(3) 0.06122(19) 0.96959(18) 0.0265(6) Uani 1 1 d . .
H19 H 1.3824 0.0541 1.0050 0.032 Uiso 1 1 calc R U
C20 C 1.1988(3) 0.08609(18) 1.00484(17) 0.0220(5) Uani 1 1 d . .
H20 H 1.2154 0.0956 1.0643 0.026 Uiso 1 1 calc R U
C21 C 1.0706(2) 0.09815(17) 0.95422(16) 0.0199(5) Uani 1 1 d . .
C22 C 0.9560(3) 0.31184(19) 1.10925(16) 0.0230(5) Uani 1 1 d . .
H22A H 0.9780 0.3695 1.1572 0.028 Uiso 1 1 calc R U
H22B H 0.8630 0.2876 1.0992 0.028 Uiso 1 1 calc R U
C23 C 0.9693(3) 0.33967(18) 1.03124(17) 0.0264(6) Uani 1 1 d . .
C24 C 1.1053(4) 0.3702(2) 0.95387(18) 0.0362(7) Uani 1 1 d . .
H24 H 1.1903 0.3712 0.9456 0.043 Uiso 1 1 calc R U
C25 C 1.0020(4) 0.3989(2) 0.8965(2) 0.0464(10) Uani 1 1 d . .
H25 H 1.0162 0.4185 0.8495 0.056 Uiso 1 1 calc R U
C26 C 0.8791(4) 0.3988(2) 0.9082(2) 0.0445(9) Uani 1 1 d . .
H26 H 0.8075 0.4195 0.8702 0.053 Uiso 1 1 calc R U
C27 C 0.8617(3) 0.3683(2) 0.97611(19) 0.0363(7) Uani 1 1 d . .
H27 H 0.7772 0.3666 0.9853 0.044 Uiso 1 1 calc R U
C28 C 0.1234(2) 0.71878(19) 0.58147(17) 0.0218(5) Uani 1 1 d . .
C29 C 0.1386(3) 0.6532(2) 0.63225(18) 0.0269(6) Uani 1 1 d . .
H29 H 0.1017 0.5884 0.6086 0.032 Uiso 1 1 calc R U
C30 C 0.2079(3) 0.6838(2) 0.71747(19) 0.0303(6) Uani 1 1 d . .
H30 H 0.2222 0.6398 0.7527 0.036 Uiso 1 1 calc R U
C31 C 0.2559(3) 0.7793(2) 0.75041(18) 0.0298(6) Uani 1 1 d . .
H31 H 0.3028 0.8024 0.8088 0.036 Uiso 1 1 calc R U
C32 C 0.2342(3) 0.8407(2) 0.69665(17) 0.0259(6) Uani 1 1 d . .
H32 H 0.2656 0.9067 0.7195 0.031 Uiso 1 1 calc R U
C33 C 0.0662(2) 0.68358(18) 0.48657(16) 0.0210(5) Uani 1 1 d . .
H33A H 0.1359 0.6552 0.4629 0.025 Uiso 1 1 calc R U
H33B H -0.0055 0.6319 0.4742 0.025 Uiso 1 1 calc R U
C34 C -0.1305(2) 0.76873(18) 0.43506(16) 0.0203(5) Uani 1 1 d . .
H34A H -0.1570 0.8221 0.4077 0.024 Uiso 1 1 calc R U
H34B H -0.1404 0.7874 0.4928 0.024 Uiso 1 1 calc R U
C35 C -0.2262(2) 0.68001(18) 0.38518(16) 0.0193(5) Uani 1 1 d . .
C36 C -0.2615(2) 0.61291(19) 0.42745(17) 0.0214(5) Uani 1 1 d . .
C37 C -0.3466(2) 0.52738(18) 0.37921(17) 0.0215(5) Uani 1 1 d . .
C38 C -0.3939(2) 0.51003(19) 0.29183(17) 0.0224(5) Uani 1 1 d . .
H38 H -0.4460 0.4515 0.2603 0.027 Uiso 1 1 calc R U
C39 C -0.3661(2) 0.57715(19) 0.24945(17) 0.0216(5) Uani 1 1 d . .
C40 C -0.2836(2) 0.66434(18) 0.29674(16) 0.0188(5) Uani 1 1 d . .
C41 C -0.2673(2) 0.73285(19) 0.24893(17) 0.0223(5) Uani 1 1 d . .
H41 H -0.2149 0.7921 0.2775 0.027 Uiso 1 1 calc R U
C42 C -0.3249(3) 0.7146(2) 0.16419(18) 0.0274(6) Uani 1 1 d . .
H42 H -0.3120 0.7613 0.1347 0.033 Uiso 1 1 calc R U
C43 C -0.4043(3) 0.6273(2) 0.11831(18) 0.0310(6) Uani 1 1 d . .
H43 H -0.4435 0.6159 0.0588 0.037 Uiso 1 1 calc R U
C44 C -0.4238(3) 0.5604(2) 0.15996(18) 0.0280(6) Uani 1 1 d . .
H44 H -0.4764 0.5018 0.1293 0.034 Uiso 1 1 calc R U
C45 C -0.3824(3) 0.4603(2) 0.42229(19) 0.0270(6) Uani 1 1 d . .
H45 H -0.4378 0.4033 0.3902 0.032 Uiso 1 1 calc R U
C46 C -0.3388(3) 0.4764(2) 0.5077(2) 0.0306(6) Uani 1 1 d . .
H46 H -0.3638 0.4313 0.5352 0.037 Uiso 1 1 calc R U
C47 C -0.2560(3) 0.5608(2) 0.55569(19) 0.0325(6) Uani 1 1 d . .
H47 H -0.2258 0.5720 0.6157 0.039 Uiso 1 1 calc R U
C48 C -0.2185(3) 0.6265(2) 0.51775(18) 0.0280(6) Uani 1 1 d . .
H48 H -0.1627 0.6826 0.5518 0.034 Uiso 1 1 calc R U
C49 C 0.0424(2) 0.74408(19) 0.36149(16) 0.0206(5) Uani 1 1 d . .
H49A H 0.0002 0.7916 0.3309 0.025 Uiso 1 1 calc R U
H49B H 0.0057 0.6790 0.3261 0.025 Uiso 1 1 calc R U
C50 C 0.1899(2) 0.75544(18) 0.37582(16) 0.0205(5) Uani 1 1 d . .
C51 C 0.3885(3) 0.8464(2) 0.44952(18) 0.0248(5) Uani 1 1 d . .
H51 H 0.4364 0.9011 0.4914 0.030 Uiso 1 1 calc R U
C52 C 0.4567(3) 0.7843(2) 0.40464(19) 0.0293(6) Uani 1 1 d . .
H52 H 0.5494 0.7964 0.4157 0.035 Uiso 1 1 calc R U
C53 C 0.3871(3) 0.7048(2) 0.34368(19) 0.0294(6) Uani 1 1 d . .
H53 H 0.4313 0.6607 0.3127 0.035 Uiso 1 1 calc R U
C54 C 0.2519(3) 0.6906(2) 0.32858(17) 0.0259(6) Uani 1 1 d . .
H54 H 0.2018 0.6370 0.2863 0.031 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 '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_3
Cl1 Cd1 Cl2 114.30(2) .
Cl1 Cd1 N2 152.56(5) .
N1 Cd1 Cl1 99.79(5) .
N1 Cd1 Cl2 94.92(6) .
N1 Cd1 N2 70.62(7) .
N2 Cd1 Cl2 92.48(5) .
N3 Cd1 Cl1 110.50(6) .
N3 Cd1 Cl2 94.40(6) .
N3 Cd1 N1 141.00(8) .
N3 Cd1 N2 71.20(7) .
Cl3 Cd2 Cl3 84.25(2) 2_576
Cl4 Cd2 Cl3 103.61(2) .
Cl4 Cd2 Cl3 95.62(2) 2_576
Cl4 Cd2 N5 158.56(5) .
N4 Cd2 Cl3 159.96(6) .
N4 Cd2 Cl3 88.59(5) 2_576
N4 Cd2 Cl4 95.70(6) .
N4 Cd2 N5 70.25(7) .
N5 Cd2 Cl3 92.56(5) .
N5 Cd2 Cl3 99.98(5) 2_576
N6 Cd2 Cl3 168.37(5) 2_576
N6 Cd2 Cl3 89.43(5) .
N6 Cd2 Cl4 95.35(6) .
N6 Cd2 N4 94.14(7) .
N6 Cd2 N5 70.48(7) .
Cd2 Cl3 Cd2 95.75(2) 2_576
C1 N1 Cd1 115.80(16) .
C5 N1 Cd1 125.62(18) .
C5 N1 C1 118.5(2) .
C6 N2 Cd1 101.92(14) .
C6 N2 C7 108.06(19) .
C6 N2 C22 111.20(19) .
C7 N2 Cd1 120.39(14) .
C22 N2 Cd1 101.52(15) .
C22 N2 C7 113.12(19) .
C23 N3 Cd1 115.91(17) .
C23 N3 C24 118.3(3) .
C24 N3 Cd1 125.6(2) .
C28 N4 Cd2 119.97(17) .
C28 N4 C32 118.8(2) .
C32 N4 Cd2 121.21(18) .
C33 N5 Cd2 109.42(15) .
C33 N5 C34 113.5(2) .
C34 N5 Cd2 107.94(14) .
C49 N5 Cd2 101.91(14) .
C49 N5 C33 110.45(19) .
C49 N5 C34 112.95(19) .
C50 N6 Cd2 116.28(16) .
C51 N6 Cd2 124.33(18) .
C51 N6 C50 118.7(2) .
N1 C1 C2 121.9(2) .
N1 C1 C6 116.8(2) .
C2 C1 C6 121.3(2) .
C1 C2 H2 120.4 .
C1 C2 C3 119.1(3) .
C3 C2 H2 120.4 .
C2 C3 H3 120.4 .
C4 C3 C2 119.1(3) .
C4 C3 H3 120.4 .
C3 C4 H4 120.8 .
C3 C4 C5 118.4(3) .
C5 C4 H4 120.8 .
N1 C5 C4 122.9(3) .
N1 C5 H5 118.5 .
C4 C5 H5 118.5 .
N2 C6 C1 111.59(19) .
N2 C6 H6A 109.3 .
N2 C6 H6B 109.3 .
C1 C6 H6A 109.3 .
C1 C6 H6B 109.3 .
H6A C6 H6B 108.0 .
N2 C7 H7A 108.6 .
N2 C7 H7B 108.6 .
N2 C7 C8 114.7(2) .
H7A C7 H7B 107.6 .
C8 C7 H7A 108.6 .
C8 C7 H7B 108.6 .
C9 C8 C7 120.5(2) .
C9 C8 C21 120.3(2) .
C21 C8 C7 119.2(2) .
C8 C9 C10 119.5(2) .
C8 C9 C14 124.0(2) .
C14 C9 C10 116.5(2) .
C11 C10 C9 119.4(2) .
C15 C10 C9 119.5(2) .
C15 C10 C11 121.1(2) .
C10 C11 H11 119.1 .
C12 C11 C10 121.7(3) .
C12 C11 H11 119.1 .
C11 C12 H12 120.3 .
C11 C12 C13 119.5(3) .
C13 C12 H12 120.3 .
C12 C13 H13 119.4 .
C14 C13 C12 121.2(3) .
C14 C13 H13 119.4 .
C9 C14 H14 119.2 .
C13 C14 C9 121.6(3) .
C13 C14 H14 119.2 .
C10 C15 H15 119.1 .
C10 C15 C16 121.8(2) .
C16 C15 H15 119.1 .
C15 C16 C17 121.1(2) .
C15 C16 C21 119.5(2) .
C17 C16 C21 119.3(2) .
C16 C17 H17 119.5 .
C18 C17 C16 121.1(3) .
C18 C17 H17 119.5 .
C17 C18 H18 120.1 .
C17 C18 C19 119.7(2) .
C19 C18 H18 120.1 .
C18 C19 H19 119.4 .
C20 C19 C18 121.1(3) .
C20 C19 H19 119.4 .
C19 C20 H20 119.3 .
C19 C20 C21 121.4(3) .
C21 C20 H20 119.3 .
C8 C21 C16 119.3(2) .
C8 C21 C20 123.3(2) .
C20 C21 C16 117.4(2) .
N2 C22 H22A 109.1 .
N2 C22 H22B 109.1 .
N2 C22 C23 112.5(2) .
H22A C22 H22B 107.8 .
C23 C22 H22A 109.1 .
C23 C22 H22B 109.1 .
N3 C23 C22 117.1(2) .
N3 C23 C27 122.1(3) .
C27 C23 C22 120.7(3) .
N3 C24 H24 118.8 .
N3 C24 C25 122.3(3) .
C25 C24 H24 118.8 .
C24 C25 H25 120.3 .
C26 C25 C24 119.4(3) .
C26 C25 H25 120.3 .
C25 C26 H26 120.7 .
C25 C26 C27 118.6(3) .
C27 C26 H26 120.7 .
C23 C27 H27 120.4 .
C26 C27 C23 119.2(3) .
C26 C27 H27 120.4 .
N4 C28 C29 121.7(3) .
N4 C28 C33 118.3(2) .
C29 C28 C33 119.7(2) .
C28 C29 H29 120.4 .
C30 C29 C28 119.2(3) .
C30 C29 H29 120.4 .
C29 C30 H30 120.6 .
C31 C30 C29 118.9(3) .
C31 C30 H30 120.6 .
C30 C31 H31 120.7 .
C30 C31 C32 118.7(3) .
C32 C31 H31 120.7 .
N4 C32 C31 122.7(3) .
N4 C32 H32 118.6 .
C31 C32 H32 118.6 .
N5 C33 C28 114.4(2) .
N5 C33 H33A 108.7 .
N5 C33 H33B 108.7 .
C28 C33 H33A 108.7 .
C28 C33 H33B 108.7 .
H33A C33 H33B 107.6 .
N5 C34 H34A 108.3 .
N5 C34 H34B 108.3 .
N5 C34 C35 116.1(2) .
H34A C34 H34B 107.4 .
C35 C34 H34A 108.3 .
C35 C34 H34B 108.3 .
C36 C35 C34 120.4(2) .
C40 C35 C34 120.7(2) .
C40 C35 C36 118.9(2) .
C35 C36 C37 119.8(2) .
C35 C36 C48 123.4(2) .
C48 C36 C37 116.8(2) .
C38 C37 C36 120.2(2) .
C38 C37 C45 120.3(2) .
C45 C37 C36 119.5(2) .
C37 C38 H38 119.5 .
C37 C38 C39 121.0(2) .
C39 C38 H38 119.5 .
C38 C39 C40 119.7(2) .
C38 C39 C44 119.7(2) .
C44 C39 C40 120.6(2) .
C35 C40 C39 120.1(2) .
C35 C40 C41 123.7(2) .
C39 C40 C41 116.1(2) .
C40 C41 H41 119.3 .
C42 C41 C40 121.5(2) .
C42 C41 H41 119.3 .
C41 C42 H42 119.2 .
C41 C42 C43 121.6(3) .
C43 C42 H42 119.2 .
C42 C43 H43 120.2 .
C44 C43 C42 119.6(3) .
C44 C43 H43 120.2 .
C39 C44 H44 119.7 .
C43 C44 C39 120.6(3) .
C43 C44 H44 119.7 .
C37 C45 H45 119.3 .
C46 C45 C37 121.3(3) .
C46 C45 H45 119.3 .
C45 C46 H46 120.2 .
C45 C46 C47 119.6(3) .
C47 C46 H46 120.2 .
C46 C47 H47 119.3 .
C48 C47 C46 121.4(3) .
C48 C47 H47 119.3 .
C36 C48 H48 119.3 .
C47 C48 C36 121.4(3) .
C47 C48 H48 119.3 .
N5 C49 H49A 109.6 .
N5 C49 H49B 109.6 .
N5 C49 C50 110.2(2) .
H49A C49 H49B 108.1 .
C50 C49 H49A 109.6 .
C50 C49 H49B 109.6 .
N6 C50 C49 116.6(2) .
N6 C50 C54 121.7(2) .
C54 C50 C49 121.7(2) .
N6 C51 H51 118.7 .
N6 C51 C52 122.5(3) .
C52 C51 H51 118.7 .
C51 C52 H52 120.6 .
C53 C52 C51 118.7(3) .
C53 C52 H52 120.6 .
C52 C53 H53 120.6 .
C52 C53 C54 118.9(3) .
C54 C53 H53 120.6 .
C50 C54 H54 120.3 .
C53 C54 C50 119.4(3) .
C53 C54 H54 120.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.4367(7) .
Cd1 Cl2 2.4802(7) .
Cd1 N1 2.334(2) .
Cd1 N2 2.476(2) .
Cd1 N3 2.322(2) .
Cd2 Cl3 2.6027(6) .
Cd2 Cl3 2.6286(6) 2_576
Cd2 Cl4 2.4826(7) .
Cd2 N4 2.368(2) .
Cd2 N5 2.523(2) .
Cd2 N6 2.354(2) .
Cl3 Cd2 2.6285(6) 2_576
N1 C1 1.341(3) .
N1 C5 1.341(3) .
N2 C6 1.469(3) .
N2 C7 1.496(3) .
N2 C22 1.478(3) .
N3 C23 1.335(4) .
N3 C24 1.339(4) .
N4 C28 1.334(3) .
N4 C32 1.343(3) .
N5 C33 1.474(3) .
N5 C34 1.504(3) .
N5 C49 1.471(3) .
N6 C50 1.345(3) .
N6 C51 1.338(3) .
C1 C2 1.385(4) .
C1 C6 1.506(3) .
C2 H2 0.9500 .
C2 C3 1.386(4) .
C3 H3 0.9500 .
C3 C4 1.379(4) .
C4 H4 0.9500 .
C4 C5 1.383(4) .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.514(3) .
C8 C9 1.411(3) .
C8 C21 1.412(3) .
C9 C10 1.439(3) .
C9 C14 1.437(4) .
C10 C11 1.429(4) .
C10 C15 1.386(4) .
C11 H11 0.9500 .
C11 C12 1.351(4) .
C12 H12 0.9500 .
C12 C13 1.412(4) .
C13 H13 0.9500 .
C13 C14 1.364(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.392(4) .
C16 C17 1.428(4) .
C16 C21 1.438(3) .
C17 H17 0.9500 .
C17 C18 1.364(4) .
C18 H18 0.9500 .
C18 C19 1.410(4) .
C19 H19 0.9500 .
C19 C20 1.365(4) .
C20 H20 0.9500 .
C20 C21 1.427(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.505(4) .
C23 C27 1.394(4) .
C24 H24 0.9500 .
C24 C25 1.386(5) .
C25 H25 0.9500 .
C25 C26 1.370(6) .
C26 H26 0.9500 .
C26 C27 1.375(5) .
C27 H27 0.9500 .
C28 C29 1.396(4) .
C28 C33 1.509(4) .
C29 H29 0.9500 .
C29 C30 1.385(4) .
C30 H30 0.9500 .
C30 C31 1.382(5) .
C31 H31 0.9500 .
C31 C32 1.384(4) .
C32 H32 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.525(3) .
C35 C36 1.422(4) .
C35 C40 1.413(4) .
C36 C37 1.436(4) .
C36 C48 1.434(4) .
C37 C38 1.384(4) .
C37 C45 1.434(4) .
C38 H38 0.9500 .
C38 C39 1.395(4) .
C39 C40 1.437(3) .
C39 C44 1.428(4) .
C40 C41 1.443(4) .
C41 H41 0.9500 .
C41 C42 1.354(4) .
C42 H42 0.9500 .
C42 C43 1.420(4) .
C43 H43 0.9500 .
C43 C44 1.357(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C45 C46 1.352(4) .
C46 H46 0.9500 .
C46 C47 1.413(4) .
C47 H47 0.9500 .
C47 C48 1.363(4) .
C48 H48 0.9500 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C50 1.510(3) .
C50 C54 1.389(3) .
C51 H51 0.9500 .
C51 C52 1.390(4) .
C52 H52 0.9500 .
C52 C53 1.381(4) .
C53 H53 0.9500 .
C53 C54 1.383(4) .
C54 H54 0.9500 .
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
Cd1 N1 C1 C2 -176.91(19)
Cd1 N1 C1 C6 0.4(3)
Cd1 N1 C5 C4 175.8(2)
Cd1 N2 C6 C1 -50.9(2)
Cd1 N2 C7 C8 -58.4(2)
Cd1 N2 C22 C23 49.0(2)
Cd1 N3 C23 C22 -1.8(3)
Cd1 N3 C23 C27 174.2(2)
Cd1 N3 C24 C25 -174.1(2)
Cd2 N4 C28 C29 179.88(18)
Cd2 N4 C28 C33 6.7(3)
Cd2 N4 C32 C31 -178.16(19)
Cd2 N5 C33 C28 30.5(2)
Cd2 N5 C34 C35 177.98(17)
Cd2 N5 C49 C50 52.4(2)
Cd2 N6 C50 C49 10.5(3)
Cd2 N6 C50 C54 -170.2(2)
Cd2 N6 C51 C52 169.4(2)
N1 C1 C2 C3 1.0(4)
N1 C1 C6 N2 37.7(3)
N2 C7 C8 C9 -96.9(3)
N2 C7 C8 C21 84.0(3)
N2 C22 C23 N3 -35.7(3)
N2 C22 C23 C27 148.2(2)
N3 C23 C27 C26 0.2(4)
N3 C24 C25 C26 0.7(5)
N4 C28 C29 C30 -2.1(4)
N4 C28 C33 N5 -26.6(3)
N5 C34 C35 C36 91.8(3)
N5 C34 C35 C40 -89.7(3)
N5 C49 C50 N6 -46.4(3)
N5 C49 C50 C54 134.3(3)
N6 C50 C54 C53 0.1(4)
N6 C51 C52 C53 0.0(4)
C1 N1 C5 C4 -0.3(4)
C1 C2 C3 C4 -0.8(4)
C2 C1 C6 N2 -144.9(2)
C2 C3 C4 C5 0.1(5)
C3 C4 C5 N1 0.5(5)
C5 N1 C1 C2 -0.4(4)
C5 N1 C1 C6 176.9(2)
C6 N2 C7 C8 -174.70(19)
C6 N2 C22 C23 156.8(2)
C6 C1 C2 C3 -176.2(2)
C7 N2 C6 C1 76.9(2)
C7 N2 C22 C23 -81.4(3)
C7 C8 C9 C10 177.2(2)
C7 C8 C9 C14 -1.2(4)
C7 C8 C21 C16 -179.4(2)
C7 C8 C21 C20 2.1(4)
C8 C9 C10 C11 -177.4(2)
C8 C9 C10 C15 3.0(4)
C8 C9 C14 C13 176.5(3)
C9 C8 C21 C16 1.5(4)
C9 C8 C21 C20 -177.0(2)
C9 C10 C11 C12 0.4(4)
C9 C10 C15 C16 -0.2(4)
C10 C9 C14 C13 -2.0(4)
C10 C11 C12 C13 -1.0(5)
C10 C15 C16 C17 177.3(2)
C10 C15 C16 C21 -2.0(4)
C11 C10 C15 C16 -179.7(3)
C11 C12 C13 C14 0.1(5)
C12 C13 C14 C9 1.4(4)
C14 C9 C10 C11 1.1(4)
C14 C9 C10 C15 -178.5(2)
C15 C10 C11 C12 179.9(3)
C15 C16 C17 C18 -179.8(3)
C15 C16 C21 C8 1.4(4)
C15 C16 C21 C20 180.0(2)
C16 C17 C18 C19 -0.1(4)
C17 C16 C21 C8 -178.0(2)
C17 C16 C21 C20 0.6(3)
C17 C18 C19 C20 0.6(4)
C18 C19 C20 C21 -0.4(4)
C19 C20 C21 C8 178.3(2)
C19 C20 C21 C16 -0.2(4)
C21 C8 C9 C10 -3.6(4)
C21 C8 C9 C14 178.0(2)
C21 C16 C17 C18 -0.5(4)
C22 N2 C6 C1 -158.4(2)
C22 N2 C7 C8 61.7(3)
C22 C23 C27 C26 176.1(3)
C23 N3 C24 C25 0.4(4)
C24 N3 C23 C22 -176.8(2)
C24 N3 C23 C27 -0.8(4)
C24 C25 C26 C27 -1.3(5)
C25 C26 C27 C23 0.8(5)
C28 N4 C32 C31 1.6(4)
C28 C29 C30 C31 2.4(4)
C29 C28 C33 N5 160.1(2)
C29 C30 C31 C32 -0.8(4)
C30 C31 C32 N4 -1.3(4)
C32 N4 C28 C29 0.2(4)
C32 N4 C28 C33 -173.0(2)
C33 N5 C34 C35 -60.6(3)
C33 N5 C49 C50 -63.8(3)
C33 C28 C29 C30 170.9(2)
C34 N5 C33 C28 -90.1(2)
C34 N5 C49 C50 168.0(2)
C34 C35 C36 C37 -177.0(2)
C34 C35 C36 C48 4.4(4)
C34 C35 C40 C39 175.5(2)
C34 C35 C40 C41 -6.0(4)
C35 C36 C37 C38 0.3(4)
C35 C36 C37 C45 -179.6(2)
C35 C36 C48 C47 179.2(3)
C35 C40 C41 C42 -179.7(2)
C36 C35 C40 C39 -6.0(3)
C36 C35 C40 C41 172.5(2)
C36 C37 C38 C39 -3.6(4)
C36 C37 C45 C46 0.8(4)
C37 C36 C48 C47 0.6(4)
C37 C38 C39 C40 2.0(4)
C37 C38 C39 C44 -175.6(2)
C37 C45 C46 C47 -0.2(4)
C38 C37 C45 C46 -179.1(2)
C38 C39 C40 C35 2.8(4)
C38 C39 C40 C41 -175.8(2)
C38 C39 C44 C43 176.1(3)
C39 C40 C41 C42 -1.1(4)
C40 C35 C36 C37 4.5(3)
C40 C35 C36 C48 -174.1(2)
C40 C39 C44 C43 -1.5(4)
C40 C41 C42 C43 0.1(4)
C41 C42 C43 C44 0.3(4)
C42 C43 C44 C39 0.4(4)
C44 C39 C40 C35 -179.6(2)
C44 C39 C40 C41 1.8(3)
C45 C37 C38 C39 176.3(2)
C45 C46 C47 C48 -0.2(4)
C46 C47 C48 C36 0.0(4)
C48 C36 C37 C38 178.9(2)
C48 C36 C37 C45 -1.0(3)
C49 N5 C33 C28 141.9(2)
C49 N5 C34 C35 66.1(3)
C49 C50 C54 C53 179.4(3)
C50 N6 C51 C52 -1.0(4)
C51 N6 C50 C49 -178.4(2)
C51 N6 C50 C54 0.9(4)
C51 C52 C53 C54 1.0(4)
C52 C53 C54 C50 -1.1(4)
