#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:22:40 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330603.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_4330603
loop_
_publ_author_name
'James J. Henkelis'
'Sarah A. Barnett'
'Lindsay P. Harding'
'Michaele J. Hardie'
_publ_section_title
;
 Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10657
_journal_page_last               10674
_journal_paper_doi               10.1021/ic300940k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C48 H53 Cd N7 O17'
_chemical_formula_weight         1112.37
_chemical_name_systematic
; 
dinitro{2,7,12-Trimethoxy-3,8,13-tris(2-N-oxide-pyridylmethoxy)-
10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene}cadmium(II) 
dimtheylformamide clathrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 100.117(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0052(7)
_cell_length_b                   24.325(2)
_cell_length_c                   14.2675(12)
_cell_measurement_temperature    150(2)
_cell_volume                     2735.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_measurement_method       'ω, π- scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20183
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Cream
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                10482
_reflns_number_total             12571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_09.cif
_cod_data_source_block           m:'complex5'
_cod_original_cell_volume        2735.0(4)
_cod_database_code               4330603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.29641(4) 0.270330(16) 0.24458(2) 0.02931(10) Uani 1 1 d . . .
O1 O 0.1839(4) 0.06714(15) 0.3753(3) 0.0307(8) Uani 1 1 d . . .
N1 N 0.0668(5) 0.17135(19) 0.1901(3) 0.0295(9) Uani 1 1 d . . .
C1 C 0.6253(6) 0.0279(2) 0.3489(3) 0.0276(10) Uani 1 1 d . . .
C46A C 1.028(2) 0.1193(8) 0.7545(12) 0.057(4) Uiso 0.50 1 d P A 1
H46A H 1.0541 0.1564 0.7718 0.068 Uiso 0.50 1 calc PR A 1
C47B C 1.051(3) 0.0914(12) 0.5707(18) 0.096(6) Uiso 0.50 1 d P A 2
H47A H 1.0846 0.0528 0.5669 0.144 Uiso 0.50 1 calc PR A 2
H47B H 1.1411 0.1151 0.5547 0.144 Uiso 0.50 1 calc PR A 2
H47C H 0.9458 0.0981 0.5258 0.144 Uiso 0.50 1 calc PR A 2
C48B C 1.019(3) 0.1634(10) 0.6829(17) 0.087(6) Uiso 0.50 1 d P A 2
H48A H 0.9229 0.1796 0.6395 0.130 Uiso 0.50 1 calc PR A 2
H48B H 1.1246 0.1806 0.6722 0.130 Uiso 0.50 1 calc PR A 2
H48C H 1.0045 0.1697 0.7489 0.130 Uiso 0.50 1 calc PR A 2
C46B C 1.0047(19) 0.0675(8) 0.7353(12) 0.059(4) Uiso 0.50 1 d P A 2
H46B H 0.9967 0.0292 0.7227 0.071 Uiso 0.50 1 calc PR A 2
O2 O 0.2206(5) -0.01973(17) 0.4838(3) 0.0354(8) Uani 1 1 d . . .
N2 N 0.4229(5) -0.25225(19) 0.5735(3) 0.0332(9) Uani 1 1 d . . .
C2 C 0.4706(6) 0.0568(2) 0.3375(4) 0.0291(10) Uani 1 1 d . . .
H2 H 0.4565 0.0885 0.2978 0.035 Uiso 1 1 calc R . .
O3 O 0.6413(6) -0.24921(17) 0.3683(3) 0.0412(9) Uani 1 1 d . . .
N3 N 0.9511(6) -0.1440(2) -0.1248(3) 0.0309(10) Uani 1 1 d . . .
C3 C 0.3386(6) 0.0407(2) 0.3822(3) 0.0264(9) Uani 1 1 d . . .
O4 O 0.7374(7) -0.24826(19) 0.2030(3) 0.0525(12) Uani 1 1 d . . .
N4 N 0.5687(8) 0.0920(3) 0.6696(5) 0.0579(15) Uani 1 1 d . . .
C4 C 0.3575(6) -0.0070(2) 0.4403(3) 0.0283(10) Uani 1 1 d . . .
O5 O 0.6531(5) -0.03448(18) -0.0859(3) 0.0386(9) Uani 1 1 d . . .
N5 N 0.2613(10) 0.3709(2) 0.3363(4) 0.0532(15) Uani 1 1 d . . .
C5 C 0.5095(6) -0.0355(2) 0.4527(4) 0.0292(10) Uani 1 1 d . . .
H5 H 0.5232 -0.0671 0.4926 0.035 Uiso 1 1 calc R . .
O6 O 0.5046(6) 0.05666(18) -0.0485(3) 0.0436(10) Uani 1 1 d . . .
N6 N 0.5327(6) 0.2342(3) 0.1324(4) 0.0502(14) Uani 1 1 d . . .
C6 C 0.6449(6) -0.0188(2) 0.4072(4) 0.0289(10) Uani 1 1 d . . .
O7 O 0.0718(4) 0.21488(15) 0.2482(3) 0.0313(8) Uani 1 1 d . . .
N7 N 1.0259(8) 0.1033(3) 0.6648(4) 0.0546(14) Uiso 1 1 d . . .
C7 C 0.8090(6) -0.0528(2) 0.4296(4) 0.0311(10) Uani 1 1 d . . .
H7A H 0.9057 -0.0298 0.4186 0.037 Uiso 1 1 calc R . .
H7B H 0.8289 -0.0633 0.4977 0.037 Uiso 1 1 calc R . .
O8 O 0.5452(5) -0.27678(17) 0.6359(3) 0.0362(8) Uani 1 1 d . . .
C8 C 0.8027(6) -0.1050(2) 0.3687(4) 0.0311(10) Uani 1 1 d . . .
O9 O 0.8507(5) -0.18653(16) -0.1135(3) 0.0335(8) Uani 1 1 d . . .
C9 C 0.7275(6) -0.1527(2) 0.3980(4) 0.0315(11) Uani 1 1 d . . .
H9 H 0.6869 -0.1524 0.4567 0.038 Uiso 1 1 calc R . .
O10 O 0.6327(10) 0.1422(3) 0.5481(4) 0.085(2) Uani 1 1 d . . .
C10 C 0.7110(7) -0.2003(3) 0.3438(4) 0.0344(11) Uani 1 1 d . . .
O11 O 0.4037(8) 0.3575(2) 0.3163(4) 0.0593(13) Uani 1 1 d . . .
C11 C 0.7649(8) -0.2007(3) 0.2547(4) 0.0373(12) Uani 1 1 d . . .
O12 O 0.1504(7) 0.3340(2) 0.3364(4) 0.0594(13) Uani 1 1 d . . .
C12 C 0.8449(7) -0.1540(2) 0.2271(4) 0.0337(11) Uani 1 1 d . . .
H12 H 0.8871 -0.1547 0.1689 0.040 Uiso 1 1 calc R . .
O13 O 0.2304(12) 0.4198(3) 0.3512(4) 0.090(2) Uani 1 1 d . . .
C13 C 0.8648(6) -0.1061(2) 0.2829(4) 0.0297(10) Uani 1 1 d . . .
O14 O 0.4021(5) 0.2045(2) 0.1382(4) 0.0527(12) Uani 1 1 d . . .
C14 C 0.9480(6) -0.0571(3) 0.2454(4) 0.0306(11) Uani 1 1 d . . .
H14A H 1.0426 -0.0701 0.2149 0.037 Uiso 1 1 calc R . .
H14B H 0.9970 -0.0334 0.2998 0.037 Uiso 1 1 calc R . .
O15 O 0.5450(5) 0.2800(2) 0.1745(3) 0.0492(13) Uani 1 1 d . . .
C15 C 0.8280(6) -0.0224(2) 0.1735(4) 0.0305(10) Uani 1 1 d . . .
O16 O 0.6431(7) 0.2190(3) 0.0896(5) 0.090(2) Uani 1 1 d . . .
C16 C 0.8008(6) -0.0427(2) 0.0796(4) 0.0317(11) Uani 1 1 d . . .
H16 H 0.8589 -0.0748 0.0655 0.038 Uiso 1 1 calc R . .
O17 O 0.9956(8) 0.0854(3) 0.8176(5) 0.0761(16) Uiso 1 1 d . . .
C17 C 0.6896(6) -0.0162(2) 0.0066(4) 0.0307(10) Uani 1 1 d . . .
C18 C 0.6074(7) 0.0328(2) 0.0270(4) 0.0331(11) Uani 1 1 d . . .
C19 C 0.6381(6) 0.0535(2) 0.1200(4) 0.0314(10) Uani 1 1 d . . .
H19 H 0.5869 0.0872 0.1334 0.038 Uiso 1 1 calc R . .
C20 C 0.7448(6) 0.0250(2) 0.1950(4) 0.0324(11) Uani 1 1 d . . .
C21 C 0.7613(6) 0.0485(2) 0.2947(4) 0.0300(10) Uani 1 1 d . . .
H21A H 0.7548 0.0891 0.2904 0.036 Uiso 1 1 calc R . .
H21B H 0.8743 0.0387 0.3311 0.036 Uiso 1 1 calc R . .
C22 C 0.1695(6) 0.1222(2) 0.3377(4) 0.0294(11) Uani 1 1 d . . .
H22A H 0.2799 0.1413 0.3550 0.035 Uiso 1 1 calc R . .
H22B H 0.0842 0.1428 0.3662 0.035 Uiso 1 1 calc R . .
C23 C 0.1170(6) 0.1214(2) 0.2299(4) 0.0278(10) Uani 1 1 d . . .
C24 C 0.1125(7) 0.0760(2) 0.1701(4) 0.0338(11) Uani 1 1 d . . .
H24 H 0.1460 0.0410 0.1963 0.041 Uiso 1 1 calc R . .
C25 C 0.0599(7) 0.0814(3) 0.0734(4) 0.0389(13) Uani 1 1 d . . .
H25 H 0.0604 0.0505 0.0327 0.047 Uiso 1 1 calc R . .
C26 C 0.0059(8) 0.1324(3) 0.0358(4) 0.0423(13) Uani 1 1 d . . .
H26 H -0.0335 0.1364 -0.0307 0.051 Uiso 1 1 calc R . .
C27 C 0.0099(7) 0.1767(3) 0.0950(4) 0.0365(13) Uani 1 1 d . . .
H27 H -0.0274 0.2116 0.0696 0.044 Uiso 1 1 calc R . .
C28 C 0.2409(8) -0.0674(3) 0.5452(5) 0.0459(15) Uani 1 1 d . . .
H28A H 0.2796 -0.0986 0.5112 0.069 Uiso 1 1 calc R . .
H28B H 0.1320 -0.0764 0.5638 0.069 Uiso 1 1 calc R . .
H28C H 0.3250 -0.0594 0.6022 0.069 Uiso 1 1 calc R . .
C29 C 0.6252(7) -0.2577(3) 0.4665(4) 0.0355(12) Uani 1 1 d . . .
H29A H 0.7149 -0.2368 0.5083 0.043 Uiso 1 1 calc R . .
H29B H 0.6414 -0.2972 0.4825 0.043 Uiso 1 1 calc R . .
C30 C 0.4539(6) -0.2396(3) 0.4847(4) 0.0367(14) Uani 1 1 d . . .
C31 C 0.3260(7) -0.2165(2) 0.4197(4) 0.0409(15) Uani 1 1 d . . .
H31 H 0.3443 -0.2087 0.3570 0.049 Uiso 1 1 calc R . .
C32 C 0.1703(8) -0.2045(3) 0.4450(5) 0.0508(16) Uani 1 1 d . . .
H32 H 0.0833 -0.1875 0.4006 0.061 Uiso 1 1 calc R . .
C33 C 0.1436(7) -0.2171(3) 0.5334(5) 0.051(2) Uani 1 1 d . . .
H33 H 0.0368 -0.2091 0.5506 0.062 Uiso 1 1 calc R . .
C34 C 0.2717(7) -0.2420(3) 0.6004(5) 0.0445(17) Uani 1 1 d . . .
H34 H 0.2527 -0.2512 0.6624 0.053 Uiso 1 1 calc R . .
C35 C 0.7545(13) -0.2457(3) 0.1050(6) 0.069(2) Uani 1 1 d . . .
H35A H 0.6652 -0.2222 0.0703 0.104 Uiso 1 1 calc R . .
H35B H 0.7439 -0.2828 0.0777 0.104 Uiso 1 1 calc R . .
H35C H 0.8659 -0.2305 0.0999 0.104 Uiso 1 1 calc R . .
C36 C 0.7049(7) -0.0890(2) -0.1033(4) 0.0332(11) Uani 1 1 d . . .
H36A H 0.6309 -0.1036 -0.1608 0.040 Uiso 1 1 calc R . .
H36B H 0.6909 -0.1127 -0.0488 0.040 Uiso 1 1 calc R . .
C37 C 0.8877(6) -0.0912(2) -0.1173(4) 0.0294(10) Uani 1 1 d . . .
C38 C 0.9916(8) -0.0467(3) -0.1272(4) 0.0398(12) Uani 1 1 d . . .
H38 H 0.9495 -0.0104 -0.1226 0.048 Uiso 1 1 calc R . .
C39 C 1.1542(8) -0.0540(3) -0.1436(5) 0.0524(17) Uani 1 1 d . . .
H39 H 1.2265 -0.0234 -0.1471 0.063 Uiso 1 1 calc R . .
C40 C 1.2105(8) -0.1074(3) -0.1550(6) 0.0546(18) Uani 1 1 d . . .
H40 H 1.3206 -0.1131 -0.1696 0.066 Uiso 1 1 calc R . .
C41 C 1.1076(7) -0.1525(3) -0.1453(5) 0.0444(14) Uani 1 1 d . . .
H41 H 1.1470 -0.1888 -0.1529 0.053 Uiso 1 1 calc R . .
C42 C 0.4328(10) 0.1086(3) -0.0340(5) 0.0507(17) Uani 1 1 d . . .
H42A H 0.3634 0.1055 0.0159 0.076 Uiso 1 1 calc R . .
H42B H 0.3618 0.1209 -0.0933 0.076 Uiso 1 1 calc R . .
H42C H 0.5238 0.1354 -0.0145 0.076 Uiso 1 1 calc R . .
C43 C 0.6088(9) 0.0984(3) 0.5835(5) 0.0506(16) Uani 1 1 d . . .
H43 H 0.6192 0.0662 0.5473 0.061 Uiso 1 1 calc R . .
C44 C 0.560(2) 0.1358(5) 0.7330(7) 0.110(5) Uani 1 1 d . . .
H44A H 0.6042 0.1693 0.7079 0.165 Uiso 1 1 calc R . .
H44B H 0.6288 0.1269 0.7951 0.165 Uiso 1 1 calc R . .
H44C H 0.4421 0.1416 0.7403 0.165 Uiso 1 1 calc R . .
C45 C 0.5415(19) 0.0378(6) 0.7065(8) 0.113(5) Uani 1 1 d . . .
H45A H 0.5682 0.0098 0.6620 0.169 Uiso 1 1 calc R . .
H45B H 0.4227 0.0341 0.7141 0.169 Uiso 1 1 calc R . .
H45C H 0.6154 0.0328 0.7684 0.169 Uiso 1 1 calc R . .
C47A C 1.000(2) 0.0434(7) 0.6410(12) 0.062(4) Uiso 0.50 1 d P A 1
H47D H 1.1047 0.0278 0.6262 0.094 Uiso 0.50 1 calc PR A 1
H47E H 0.9085 0.0394 0.5857 0.094 Uiso 0.50 1 calc PR A 1
H47F H 0.9682 0.0240 0.6955 0.094 Uiso 0.50 1 calc PR A 1
C48A C 1.071(3) 0.1417(10) 0.5901(15) 0.080(5) Uiso 0.50 1 d P A 1
H48D H 1.1088 0.1770 0.6196 0.120 Uiso 0.50 1 calc PR A 1
H48E H 0.9717 0.1475 0.5404 0.120 Uiso 0.50 1 calc PR A 1
H48F H 1.1631 0.1255 0.5619 0.120 Uiso 0.50 1 calc PR A 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'
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
O8 Cd1 O7 91.32(14) 2_656 .
O8 Cd1 O9 174.43(14) 2_656 2_655
O7 Cd1 O9 89.73(14) . 2_655
O8 Cd1 O15 88.13(15) 2_656 .
O7 Cd1 O15 142.55(15) . .
O9 Cd1 O15 87.71(14) 2_655 .
O8 Cd1 O11 90.86(16) 2_656 .
O7 Cd1 O11 137.08(17) . .
O9 Cd1 O11 92.10(16) 2_655 .
O15 Cd1 O11 80.36(19) . .
O8 Cd1 O12 100.04(17) 2_656 .
O7 Cd1 O12 84.78(17) . .
O9 Cd1 O12 85.51(16) 2_655 .
O15 Cd1 O12 132.14(19) . .
O11 Cd1 O12 52.7(2) . .
O8 Cd1 O14 85.82(17) 2_656 .
O7 Cd1 O14 89.25(14) . .
O9 Cd1 O14 88.72(16) 2_655 .
O15 Cd1 O14 53.35(16) . .
O11 Cd1 O14 133.65(18) . .
O12 Cd1 O14 171.71(18) . .
C3 O1 C22 118.1(4) . .
O7 N1 C27 120.6(5) . .
O7 N1 C23 118.0(4) . .
C27 N1 C23 121.4(5) . .
C6 C1 C2 118.6(4) . .
C6 C1 C21 123.4(4) . .
C2 C1 C21 118.0(5) . .
O17 C46A N7 121.1(15) . .
O17 C46B N7 120.0(15) . .
C4 O2 C28 115.9(4) . .
O8 N2 C34 118.5(5) . .
O8 N2 C30 119.0(4) . .
C34 N2 C30 122.5(5) . .
C3 C2 C1 122.2(5) . .
C10 O3 C29 118.5(5) . .
O9 N3 C41 120.5(5) . .
O9 N3 C37 118.0(4) . .
C41 N3 C37 121.4(5) . .
O1 C3 C2 125.6(5) . .
O1 C3 C4 115.1(4) . .
C2 C3 C4 119.3(4) . .
C11 O4 C35 117.2(5) . .
C43 N4 C44 123.5(8) . .
C43 N4 C45 121.1(8) . .
C44 N4 C45 115.3(9) . .
C5 C4 O2 125.2(5) . .
C5 C4 C3 119.1(4) . .
O2 C4 C3 115.7(4) . .
C17 O5 C36 116.7(4) . .
O13 N5 O12 121.3(8) . .
O13 N5 O11 120.0(7) . .
O12 N5 O11 118.6(6) . .
C4 C5 C6 121.4(5) . .
C18 O6 C42 117.8(5) . .
O16 N6 O15 120.4(6) . .
O16 N6 O14 122.2(6) . .
O15 N6 O14 117.5(5) . .
C1 C6 C5 119.4(4) . .
C1 C6 C7 124.2(4) . .
C5 C6 C7 116.4(5) . .
N1 O7 Cd1 113.3(3) . .
C46A N7 C46B 57.4(11) . .
C46A N7 C47B 169.9(14) . .
C46B N7 C47B 128.5(15) . .
C46A N7 C48B 62.8(12) . .
C46B N7 C48B 119.1(12) . .
C47B N7 C48B 112.4(15) . .
C46A N7 C47A 118.5(11) . .
C46B N7 C47A 61.1(10) . .
C47B N7 C47A 68.0(13) . .
C48B N7 C47A 169.9(12) . .
C46A N7 C48A 122.2(13) . .
C46B N7 C48A 173.3(12) . .
C47B N7 C48A 50.8(13) . .
C48B N7 C48A 62.3(12) . .
C47A N7 C48A 118.8(12) . .
C8 C7 C6 112.7(4) . .
N2 O8 Cd1 121.6(3) . 2_646
C13 C8 C9 118.7(5) . .
C13 C8 C7 122.1(5) . .
C9 C8 C7 119.2(4) . .
N3 O9 Cd1 119.4(3) . 2_645
C10 C9 C8 121.8(5) . .
O3 C10 C9 125.4(5) . .
O3 C10 C11 115.0(5) . .
C9 C10 C11 119.6(5) . .
N5 O11 Cd1 93.0(4) . .
O4 C11 C12 125.1(5) . .
O4 C11 C10 116.4(6) . .
C12 C11 C10 118.5(5) . .
N5 O12 Cd1 92.7(4) . .
C11 C12 C13 121.8(5) . .
C8 C13 C12 119.3(5) . .
C8 C13 C14 122.7(5) . .
C12 C13 C14 117.9(5) . .
N6 O14 Cd1 92.7(4) . .
C13 C14 C15 114.1(4) . .
N6 O15 Cd1 96.4(3) . .
C20 C15 C16 120.0(5) . .
C20 C15 C14 125.2(5) . .
C16 C15 C14 114.8(5) . .
C17 C16 C15 121.3(5) . .
C46B O17 C46A 61.1(12) . .
O5 C17 C16 124.5(5) . .
O5 C17 C18 116.2(5) . .
C16 C17 C18 119.4(5) . .
O6 C18 C19 125.2(5) . .
O6 C18 C17 115.7(5) . .
C19 C18 C17 119.1(5) . .
C18 C19 C20 121.2(5) . .
C15 C20 C19 118.9(5) . .
C15 C20 C21 123.6(5) . .
C19 C20 C21 117.5(5) . .
C20 C21 C1 113.5(4) . .
O1 C22 C23 110.7(5) . .
N1 C23 C24 118.4(5) . .
N1 C23 C22 114.6(5) . .
C24 C23 C22 127.0(5) . .
C25 C24 C23 120.6(6) . .
C24 C25 C26 119.4(6) . .
C27 C26 C25 119.5(6) . .
N1 C27 C26 120.6(6) . .
O3 C29 C30 111.4(5) . .
N2 C30 C31 118.8(5) . .
N2 C30 C29 114.3(5) . .
C31 C30 C29 126.6(5) . .
C30 C31 C32 120.4(6) . .
C33 C32 C31 119.5(6) . .
C32 C33 C34 121.0(5) . .
N2 C34 C33 117.8(6) . .
O5 C36 C37 112.0(5) . .
C38 C37 N3 118.7(5) . .
C38 C37 C36 126.6(5) . .
N3 C37 C36 114.7(5) . .
C39 C38 C37 121.2(6) . .
C38 C39 C40 118.5(6) . .
C39 C40 C41 120.8(6) . .
N3 C41 C40 119.2(6) . .
O10 C43 N4 124.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.252(4) 2_656
Cd1 O7 2.255(4) .
Cd1 O9 2.283(4) 2_655
Cd1 O15 2.390(4) .
Cd1 O11 2.444(5) .
Cd1 O12 2.454(5) .
Cd1 O14 2.456(5) .
O1 C3 1.383(6) .
O1 C22 1.441(7) .
N1 O7 1.341(6) .
N1 C27 1.359(7) .
N1 C23 1.370(7) .
C1 C6 1.400(8) .
C1 C2 1.408(7) .
C1 C21 1.526(6) .
C46A O17 1.281(18) .
C46A N7 1.334(18) .
C47B N7 1.42(2) .
C48B N7 1.49(2) .
C46B O17 1.266(18) .
C46B N7 1.363(18) .
O2 C4 1.387(6) .
O2 C28 1.444(7) .
N2 O8 1.342(6) .
N2 C34 1.357(7) .
N2 C30 1.368(7) .
C2 C3 1.384(7) .
O3 C10 1.385(7) .
O3 C29 1.444(7) .
N3 O9 1.336(6) .
N3 C41 1.351(7) .
N3 C37 1.393(7) .
C3 C4 1.418(7) .
O4 C11 1.369(7) .
O4 C35 1.430(9) .
N4 C43 1.332(10) .
N4 C44 1.406(13) .
N4 C45 1.452(13) .
C4 C5 1.385(7) .
O5 C17 1.373(6) .
O5 C36 1.423(7) .
N5 O13 1.242(8) .
N5 O12 1.262(8) .
N5 O11 1.266(9) .
C5 C6 1.418(7) .
O6 C18 1.365(7) .
O6 C42 1.419(7) .
N6 O16 1.217(7) .
N6 O15 1.261(7) .
N6 O14 1.285(7) .
C6 C7 1.538(7) .
N7 C47A 1.503(19) .
N7 C48A 1.51(2) .
C7 C8 1.534(8) .
O8 Cd1 2.252(4) 2_646
C8 C13 1.400(7) .
C8 C9 1.406(8) .
O9 Cd1 2.283(4) 2_645
C9 C10 1.386(8) .
O10 C43 1.208(10) .
C10 C11 1.413(8) .
C11 C12 1.393(9) .
C12 C13 1.405(8) .
C13 C14 1.509(8) .
C14 C15 1.530(8) .
C15 C20 1.393(8) .
C15 C16 1.407(8) .
C16 C17 1.401(8) .
C17 C18 1.418(7) .
C18 C19 1.400(8) .
C19 C20 1.427(8) .
C20 C21 1.516(7) .
C22 C23 1.522(8) .
C23 C24 1.391(8) .
C24 C25 1.377(8) .
C25 C26 1.390(10) .
C26 C27 1.367(9) .
C29 C30 1.506(7) .
C30 C31 1.375(8) .
C31 C32 1.389(9) .
C32 C33 1.351(10) .
C33 C34 1.410(9) .
C36 C37 1.513(7) .
C37 C38 1.387(8) .
C38 C39 1.374(9) .
C39 C40 1.392(11) .
C40 C41 1.394(10) .
