#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/14/1501474.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_1501474
loop_
_publ_author_name
'Katarzyna Grubel'
'Brynna J. Laughlin'
'Thora R. Maltais'
'Rhett C. Smith'
'Atta M. Arif'
'Lisa M. Berreau'
_publ_section_title
;
 Photochemically-induced dioxygenase-type CO-release reactivity of Group
 12 metal flavonolate complexes
;
_journal_issue                   37
_journal_name_full               'Chemical Communications'
_journal_page_first              10431
_journal_page_last               10433
_journal_paper_doi               10.1039/c1cc13961d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C44 H35 Cd N4 O4, Cl O4, C2 H3 N'
_chemical_formula_sum            'C46 H38 Cd Cl N5 O8'
_chemical_formula_weight         936.66
_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                102.5400(9)
_cell_angle_beta                 116.8087(6)
_cell_angle_gamma                99.7178(9)
_cell_formula_units_Z            2
_cell_length_a                   13.2066(2)
_cell_length_b                   13.24300(10)
_cell_length_c                   14.3060(2)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2075.18(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17877
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+1.6605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                8015
_reflns_number_total             9483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13961d.txt
_cod_data_source_block           usu205
_cod_database_code               1501474
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 0.250333(14) 0.219526(13) 0.824474(13) 0.02710(7) Uani 1 1 d . . .
Cl1 Cl 0.08992(6) 0.39491(7) 0.24998(6) 0.0528(2) Uani 1 1 d . . .
O1 O 0.36304(14) 0.15922(12) 0.74267(13) 0.0314(4) Uani 1 1 d . . .
O2 O 0.34803(14) 0.09859(13) 0.86903(13) 0.0328(4) Uani 1 1 d . . .
O3 O 0.47979(15) 0.07149(14) 0.64887(14) 0.0354(4) Uani 1 1 d . . .
O4 O 0.67534(16) 0.16674(15) 0.74501(15) 0.0448(4) Uani 1 1 d . . .
N1 N 0.21487(17) 0.32723(15) 0.71084(15) 0.0298(4) Uani 1 1 d . . .
N2 N 0.12092(16) 0.31304(15) 0.84909(15) 0.0288(4) Uani 1 1 d . . .
N3 N 0.05195(16) 0.08401(15) 0.72429(15) 0.0301(4) Uani 1 1 d . . .
N4 N 0.35278(16) 0.34620(14) 1.01191(14) 0.0254(4) Uani 1 1 d . . .
N5 N 0.8483(5) 0.8937(3) -0.0077(4) 0.193(3) Uani 1 1 d . . .
C1 C 0.2325(2) 0.31226(19) 0.62402(19) 0.0345(5) Uani 1 1 d . . .
H1 H 0.2727 0.2616 0.6134 0.041 Uiso 1 1 calc R . .
C2 C 0.1943(2) 0.3679(2) 0.5496(2) 0.0392(6) Uani 1 1 d . . .
H2 H 0.2079 0.3559 0.4889 0.047 Uiso 1 1 calc R . .
C3 C 0.1360(2) 0.4412(2) 0.5653(2) 0.0408(6) Uani 1 1 d . . .
H3 H 0.1088 0.4804 0.5153 0.049 Uiso 1 1 calc R . .
C4 C 0.1175(2) 0.4571(2) 0.65430(19) 0.0372(6) Uani 1 1 d . . .
H4 H 0.0773 0.5072 0.6662 0.045 Uiso 1 1 calc R . .
C5 C 0.1584(2) 0.39887(18) 0.72628(18) 0.0297(5) Uani 1 1 d . . .
C6 C 0.1468(2) 0.41588(18) 0.82799(18) 0.0306(5) Uani 1 1 d . . .
H6A H 0.2219 0.4675 0.8931 0.037 Uiso 1 1 calc R . .
H6B H 0.0820 0.4484 0.8182 0.037 Uiso 1 1 calc R . .
C7 C -0.0037(2) 0.24507(19) 0.7692(2) 0.0351(5) Uani 1 1 d . . .
H7A H -0.0285 0.2558 0.6965 0.042 Uiso 1 1 calc R . .
H7B H -0.0560 0.2687 0.7959 0.042 Uiso 1 1 calc R . .
C8 C -0.0195(2) 0.1261(2) 0.75399(19) 0.0335(5) Uani 1 1 d . . .
C9 C -0.1068(2) 0.0635(2) 0.7644(2) 0.0428(6) Uani 1 1 d . . .
H9 H -0.1558 0.0953 0.7856 0.051 Uiso 1 1 calc R . .
C10 C -0.1206(2) -0.0465(2) 0.7432(2) 0.0474(7) Uani 1 1 d . . .
H10 H -0.1767 -0.0906 0.7537 0.057 Uiso 1 1 calc R . .
C11 C -0.0527(2) -0.0916(2) 0.7069(2) 0.0416(6) Uani 1 1 d . . .
H11 H -0.0640 -0.1676 0.6889 0.050 Uiso 1 1 calc R . .
C12 C 0.0328(2) -0.02470(18) 0.69680(19) 0.0322(5) Uani 1 1 d . . .
C13 C 0.0993(2) -0.07208(18) 0.64755(19) 0.0320(5) Uani 1 1 d . . .
C14 C 0.1240(2) -0.1689(2) 0.6592(2) 0.0429(6) Uani 1 1 d . . .
H14 H 0.1029 -0.2022 0.7031 0.051 Uiso 1 1 calc R . .
C15 C 0.1790(3) -0.2162(2) 0.6071(3) 0.0509(7) Uani 1 1 d . . .
H15 H 0.1954 -0.2818 0.6154 0.061 Uiso 1 1 calc R . .
C16 C 0.2102(2) -0.1687(2) 0.5432(2) 0.0502(7) Uani 1 1 d . . .
H16 H 0.2479 -0.2016 0.5076 0.060 Uiso 1 1 calc R . .
C17 C 0.1866(2) -0.0732(2) 0.5313(2) 0.0424(6) Uani 1 1 d . . .
H17 H 0.2080 -0.0403 0.4874 0.051 Uiso 1 1 calc R . .
C18 C 0.1315(2) -0.0252(2) 0.58332(18) 0.0335(5) Uani 1 1 d . . .
H18 H 0.1158 0.0406 0.5748 0.040 Uiso 1 1 calc R . .
C19 C 0.1474(2) 0.33438(19) 0.96442(19) 0.0324(5) Uani 1 1 d . . .
H19A H 0.1104 0.2669 0.9713 0.039 Uiso 1 1 calc R . .
H19B H 0.1115 0.3900 0.9823 0.039 Uiso 1 1 calc R . .
C20 C 0.2791(2) 0.37312(18) 1.04684(18) 0.0285(5) Uani 1 1 d . . .
C21 C 0.3197(2) 0.4327(2) 1.15700(19) 0.0370(6) Uani 1 1 d . . .
H21 H 0.2656 0.4514 1.1792 0.044 Uiso 1 1 calc R . .
C22 C 0.4401(2) 0.4637(2) 1.23292(19) 0.0394(6) Uani 1 1 d . . .
H22 H 0.4701 0.5037 1.3086 0.047 Uiso 1 1 calc R . .
C23 C 0.5165(2) 0.43627(19) 1.19788(18) 0.0342(5) Uani 1 1 d . . .
H23 H 0.5995 0.4568 1.2494 0.041 Uiso 1 1 calc R . .
C24 C 0.4712(2) 0.37819(17) 1.08643(18) 0.0268(5) Uani 1 1 d . . .
C25 C 0.5527(2) 0.35343(17) 1.04667(18) 0.0280(5) Uani 1 1 d . . .
C26 C 0.5366(2) 0.36312(17) 0.94630(18) 0.0285(5) Uani 1 1 d . . .
H26 H 0.4716 0.3853 0.9017 0.034 Uiso 1 1 calc R . .
C27 C 0.6152(2) 0.34059(18) 0.9110(2) 0.0357(5) Uani 1 1 d . . .
H27 H 0.6028 0.3460 0.8418 0.043 Uiso 1 1 calc R . .
C28 C 0.7109(2) 0.3104(2) 0.9764(2) 0.0424(6) Uani 1 1 d . . .
H28 H 0.7646 0.2954 0.9522 0.051 Uiso 1 1 calc R . .
C29 C 0.7288(2) 0.3020(2) 1.0768(2) 0.0440(6) Uani 1 1 d . . .
H29 H 0.7954 0.2820 1.1221 0.053 Uiso 1 1 calc R . .
C30 C 0.6503(2) 0.32245(19) 1.1116(2) 0.0372(6) Uani 1 1 d . . .
H30 H 0.6625 0.3155 1.1803 0.045 Uiso 1 1 calc R . .
C31 C 0.38427(18) 0.09934(17) 0.80141(18) 0.0265(5) Uani 1 1 d . . .
C32 C 0.45328(19) 0.02111(17) 0.79138(17) 0.0270(5) Uani 1 1 d . . .
C33 C 0.4696(2) -0.04710(18) 0.85523(19) 0.0314(5) Uani 1 1 d . . .
H33 H 0.4393 -0.0416 0.9045 0.038 Uiso 1 1 calc R . .
C34 C 0.5291(2) -0.1229(2) 0.8484(2) 0.0378(6) Uani 1 1 d . . .
H34 H 0.5419 -0.1667 0.8947 0.045 Uiso 1 1 calc R . .
C35 C 0.5696(2) -0.1345(2) 0.7745(2) 0.0419(6) Uani 1 1 d . . .
H35 H 0.6080 -0.1879 0.7680 0.050 Uiso 1 1 calc R . .
C36 C 0.5542(2) -0.0685(2) 0.7098(2) 0.0396(6) Uani 1 1 d . . .
H36 H 0.5822 -0.0763 0.6588 0.048 Uiso 1 1 calc R . .
C37 C 0.4978(2) 0.00910(19) 0.71944(18) 0.0312(5) Uani 1 1 d . . .
C38 C 0.5747(2) 0.15188(19) 0.67300(19) 0.0325(5) Uani 1 1 d . . .
C39 C 0.5386(2) 0.21914(18) 0.59974(19) 0.0313(5) Uani 1 1 d . . .
C40 C 0.4197(2) 0.2042(2) 0.52692(19) 0.0342(5) Uani 1 1 d . . .
H40 H 0.3590 0.1494 0.5219 0.041 Uiso 1 1 calc R . .
C41 C 0.3899(2) 0.2698(2) 0.4613(2) 0.0394(6) Uani 1 1 d . . .
H41 H 0.3085 0.2597 0.4109 0.047 Uiso 1 1 calc R . .
C42 C 0.4778(3) 0.3493(2) 0.4689(2) 0.0444(6) Uani 1 1 d . . .
H42 H 0.4567 0.3942 0.4240 0.053 Uiso 1 1 calc R . .
C43 C 0.5962(3) 0.3646(2) 0.5410(2) 0.0479(7) Uani 1 1 d . . .
H43 H 0.6564 0.4191 0.5451 0.058 Uiso 1 1 calc R . .
C44 C 0.6273(2) 0.2999(2) 0.6078(2) 0.0400(6) Uani 1 1 d . . .
H44 H 0.7087 0.3110 0.6587 0.048 Uiso 1 1 calc R . .
C45 C 0.8347(3) 0.9735(3) 0.0054(3) 0.0709(10) Uani 1 1 d . . .
C46 C 0.8182(5) 1.0748(3) 0.0165(4) 0.122(2) Uani 1 1 d . . .
H46A H 0.8934 1.1296 0.0423 0.183 Uiso 1 1 calc R . .
H46B H 0.7919 1.0916 0.0705 0.183 Uiso 1 1 calc R . .
H46C H 0.7575 1.0749 -0.0555 0.183 Uiso 1 1 calc R . .
O5 O 0.01056(18) 0.35544(18) 0.28295(18) 0.0564(5) Uani 1 1 d . A .
O6 O 0.19907(17) 0.3717(2) 0.30509(18) 0.0579(6) Uani 1 1 d . A .
O7 O 0.1101(4) 0.4928(5) 0.2460(9) 0.077(3) Uani 0.573(16) 1 d P A 1
O8 O 0.0269(5) 0.3159(8) 0.1298(4) 0.079(3) Uani 0.573(16) 1 d P A 1
O7' O 0.1213(6) 0.5228(6) 0.3300(13) 0.078(4) Uani 0.427(16) 1 d P A 2
O8' O 0.0556(10) 0.4115(17) 0.1546(9) 0.110(8) Uani 0.427(16) 1 d P A 2
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 140.59(6) . . ?
O2 Cd1 N2 146.73(6) . . ?
N1 Cd1 N2 72.65(7) . . ?
O2 Cd1 O1 56.42(6) . . ?
N1 Cd1 O1 84.18(6) . . ?
N2 Cd1 O1 156.65(6) . . ?
O2 Cd1 N4 95.08(6) . . ?
N1 Cd1 N4 105.14(6) . . ?
N2 Cd1 N4 70.54(6) . . ?
O1 Cd1 N4 119.88(6) . . ?
O2 Cd1 N3 94.16(6) . . ?
N1 Cd1 N3 99.30(7) . . ?
N2 Cd1 N3 73.96(6) . . ?
O1 Cd1 N3 107.88(6) . . ?
N4 Cd1 N3 127.72(6) . . ?
O2 Cd1 C31 28.29(6) . . ?
N1 Cd1 C31 112.31(7) . . ?
N2 Cd1 C31 174.24(7) . . ?
O1 Cd1 C31 28.13(6) . . ?
N4 Cd1 C31 110.00(6) . . ?
N3 Cd1 C31 101.90(6) . . ?
O7 Cl1 O8' 59.3(6) . . ?
O7 Cl1 O5 121.6(4) . . ?
O8' Cl1 O5 123.3(5) . . ?
O7 Cl1 O6 110.5(2) . . ?
O8' Cl1 O6 120.8(3) . . ?
O5 Cl1 O6 111.12(13) . . ?
O7 Cl1 O8 107.3(4) . . ?
O8' Cl1 O8 48.0(6) . . ?
O5 Cl1 O8 100.0(3) . . ?
O6 Cl1 O8 104.4(4) . . ?
O7 Cl1 O7' 41.2(3) . . ?
O8' Cl1 O7' 98.5(7) . . ?
O5 Cl1 O7' 90.8(4) . . ?
O6 Cl1 O7' 102.5(3) . . ?
O8 Cl1 O7' 145.0(4) . . ?
C31 O1 Cd1 86.80(13) . . ?
C31 O2 Cd1 94.05(13) . . ?
C38 O3 C37 117.64(18) . . ?
C5 N1 C1 119.0(2) . . ?
C5 N1 Cd1 115.83(15) . . ?
C1 N1 Cd1 124.56(15) . . ?
C19 N2 C6 110.66(17) . . ?
C19 N2 C7 111.21(18) . . ?
C6 N2 C7 111.03(18) . . ?
C19 N2 Cd1 108.18(13) . . ?
C6 N2 Cd1 106.69(13) . . ?
C7 N2 Cd1 108.91(13) . . ?
C8 N3 C12 118.6(2) . . ?
C8 N3 Cd1 108.56(14) . . ?
C12 N3 Cd1 124.13(15) . . ?
C20 N4 C24 118.77(19) . . ?
C20 N4 Cd1 113.58(14) . . ?
C24 N4 Cd1 126.91(14) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 116.35(19) . . ?
C4 C5 C6 122.2(2) . . ?
N2 C6 C5 111.78(17) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 112.10(19) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 122.6(2) . . ?
N3 C8 C7 115.8(2) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N3 C12 C11 121.2(2) . . ?
N3 C12 C13 118.0(2) . . ?
C11 C12 C13 120.6(2) . . ?
C18 C13 C14 118.6(2) . . ?
C18 C13 C12 120.7(2) . . ?
C14 C13 C12 120.6(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.8(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N2 C19 C20 112.55(18) . . ?
N2 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N4 C20 C21 122.5(2) . . ?
N4 C20 C19 118.44(19) . . ?
C21 C20 C19 119.0(2) . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.7(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C23 121.1(2) . . ?
N4 C24 C25 118.65(19) . . ?
C23 C24 C25 120.2(2) . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 C24 121.3(2) . . ?
C30 C25 C24 120.1(2) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O1 C31 O2 122.7(2) . . ?
O1 C31 C32 120.6(2) . . ?
O2 C31 C32 116.7(2) . . ?
O1 C31 Cd1 65.06(11) . . ?
O2 C31 Cd1 57.65(11) . . ?
C32 C31 Cd1 173.43(16) . . ?
C37 C32 C33 117.2(2) . . ?
C37 C32 C31 124.7(2) . . ?
C33 C32 C31 118.0(2) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 121.7(2) . . ?
C36 C37 O3 117.9(2) . . ?
C32 C37 O3 120.3(2) . . ?
O4 C38 O3 123.9(2) . . ?
O4 C38 C39 124.9(2) . . ?
O3 C38 C39 111.2(2) . . ?
C40 C39 C44 120.2(2) . . ?
C40 C39 C38 121.4(2) . . ?
C44 C39 C38 118.4(2) . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 119.7(3) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N5 C45 C46 176.4(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.2439(16) . ?
Cd1 N1 2.3328(19) . ?
Cd1 N2 2.3762(18) . ?
Cd1 O1 2.4062(16) . ?
Cd1 N4 2.4172(17) . ?
Cd1 N3 2.4592(18) . ?
Cd1 C31 2.649(2) . ?
Cl1 O7 1.298(4) . ?
Cl1 O8' 1.312(6) . ?
Cl1 O5 1.401(2) . ?
Cl1 O6 1.4228(19) . ?
Cl1 O8 1.542(5) . ?
Cl1 O7' 1.687(11) . ?
O1 C31 1.251(3) . ?
O2 C31 1.259(3) . ?
O3 C38 1.351(3) . ?
O3 C37 1.404(3) . ?
O4 C38 1.206(3) . ?
N1 C5 1.342(3) . ?
N1 C1 1.344(3) . ?
N2 C19 1.472(3) . ?
N2 C6 1.476(3) . ?
N2 C7 1.477(3) . ?
N3 C8 1.349(3) . ?
N3 C12 1.354(3) . ?
N4 C20 1.342(3) . ?
N4 C24 1.356(3) . ?
N5 C45 1.092(5) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.387(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.488(3) . ?
C13 C18 1.386(3) . ?
C13 C14 1.400(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.505(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.396(3) . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.476(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.398(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.515(3) . ?
C32 C37 1.392(3) . ?
C32 C33 1.394(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C38 C39 1.489(3) . ?
C39 C40 1.386(3) . ?
C39 C44 1.390(4) . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.381(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 O1 C31 1.22(11) . . . . ?
N1 Cd1 O1 C31 -179.65(13) . . . . ?
N2 Cd1 O1 C31 -172.58(15) . . . . ?
N4 Cd1 O1 C31 76.22(13) . . . . ?
N3 Cd1 O1 C31 -81.73(13) . . . . ?
N1 Cd1 O2 C31 -2.57(17) . . . . ?
N2 Cd1 O2 C31 174.31(12) . . . . ?
O1 Cd1 O2 C31 -1.21(11) . . . . ?
N4 Cd1 O2 C31 -123.99(13) . . . . ?
N3 Cd1 O2 C31 107.52(13) . . . . ?
O2 Cd1 N1 C5 -171.89(14) . . . . ?
N2 Cd1 N1 C5 9.90(15) . . . . ?
O1 Cd1 N1 C5 -173.03(16) . . . . ?
N4 Cd1 N1 C5 -53.60(17) . . . . ?
N3 Cd1 N1 C5 79.76(16) . . . . ?
C31 Cd1 N1 C5 -173.21(15) . . . . ?
O2 Cd1 N1 C1 17.3(2) . . . . ?
N2 Cd1 N1 C1 -161.0(2) . . . . ?
O1 Cd1 N1 C1 16.12(18) . . . . ?
N4 Cd1 N1 C1 135.54(18) . . . . ?
N3 Cd1 N1 C1 -91.10(19) . . . . ?
C31 Cd1 N1 C1 15.9(2) . . . . ?
O2 Cd1 N2 C19 34.4(2) . . . . ?
N1 Cd1 N2 C19 -147.63(15) . . . . ?
O1 Cd1 N2 C19 -155.00(14) . . . . ?
N4 Cd1 N2 C19 -34.01(13) . . . . ?
N3 Cd1 N2 C19 106.95(15) . . . . ?
C31 Cd1 N2 C19 62.4(7) . . . . ?
O2 Cd1 N2 C6 153.53(13) . . . . ?
N1 Cd1 N2 C6 -28.54(13) . . . . ?
O1 Cd1 N2 C6 -35.9(2) . . . . ?
N4 Cd1 N2 C6 85.07(13) . . . . ?
N3 Cd1 N2 C6 -133.97(14) . . . . ?
C31 Cd1 N2 C6 -178.5(6) . . . . ?
O2 Cd1 N2 C7 -86.56(18) . . . . ?
N1 Cd1 N2 C7 91.37(15) . . . . ?
O1 Cd1 N2 C7 84.0(2) . . . . ?
N4 Cd1 N2 C7 -155.02(16) . . . . ?
N3 Cd1 N2 C7 -14.05(15) . . . . ?
C31 Cd1 N2 C7 -58.6(7) . . . . ?
O2 Cd1 N3 C8 135.80(16) . . . . ?
N1 Cd1 N3 C8 -81.37(16) . . . . ?
N2 Cd1 N3 C8 -12.56(15) . . . . ?
O1 Cd1 N3 C8 -168.20(15) . . . . ?
N4 Cd1 N3 C8 36.10(18) . . . . ?
C31 Cd1 N3 C8 163.31(16) . . . . ?
O2 Cd1 N3 C12 -11.10(18) . . . . ?
N1 Cd1 N3 C12 131.73(18) . . . . ?
N2 Cd1 N3 C12 -159.46(19) . . . . ?
O1 Cd1 N3 C12 44.89(19) . . . . ?
N4 Cd1 N3 C12 -110.80(18) . . . . ?
C31 Cd1 N3 C12 16.41(19) . . . . ?
O2 Cd1 N4 C20 -126.31(14) . . . . ?
N1 Cd1 N4 C20 87.84(15) . . . . ?
N2 Cd1 N4 C20 22.88(14) . . . . ?
O1 Cd1 N4 C20 179.80(13) . . . . ?
N3 Cd1 N4 C20 -27.06(17) . . . . ?
C31 Cd1 N4 C20 -151.03(14) . . . . ?
O2 Cd1 N4 C24 43.63(17) . . . . ?
N1 Cd1 N4 C24 -102.22(17) . . . . ?
N2 Cd1 N4 C24 -167.18(18) . . . . ?
O1 Cd1 N4 C24 -10.26(19) . . . . ?
N3 Cd1 N4 C24 142.89(16) . . . . ?
C31 Cd1 N4 C24 18.91(18) . . . . ?
C5 N1 C1 C2 -0.2(4) . . . . ?
Cd1 N1 C1 C2 170.43(19) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
Cd1 N1 C5 C4 -171.06(18) . . . . ?
C1 N1 C5 C6 -177.1(2) . . . . ?
Cd1 N1 C5 C6 11.5(3) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 176.9(2) . . . . ?
C19 N2 C6 C5 161.96(19) . . . . ?
C7 N2 C6 C5 -74.0(2) . . . . ?
Cd1 N2 C6 C5 44.5(2) . . . . ?
N1 C5 C6 N2 -39.4(3) . . . . ?
C4 C5 C6 N2 143.3(2) . . . . ?
C19 N2 C7 C8 -81.1(2) . . . . ?
C6 N2 C7 C8 155.19(19) . . . . ?
Cd1 N2 C7 C8 38.0(2) . . . . ?
C12 N3 C8 C9 4.3(3) . . . . ?
Cd1 N3 C8 C9 -144.7(2) . . . . ?
C12 N3 C8 C7 -172.4(2) . . . . ?
Cd1 N3 C8 C7 38.6(2) . . . . ?
N2 C7 C8 N3 -54.9(3) . . . . ?
N2 C7 C8 C9 128.4(2) . . . . ?
N3 C8 C9 C10 -0.1(4) . . . . ?
C7 C8 C9 C10 176.4(2) . . . . ?
C8 C9 C10 C11 -3.5(4) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C8 N3 C12 C11 -4.9(3) . . . . ?
Cd1 N3 C12 C11 138.9(2) . . . . ?
C8 N3 C12 C13 170.7(2) . . . . ?
Cd1 N3 C12 C13 -45.5(3) . . . . ?
C10 C11 C12 N3 1.4(4) . . . . ?
C10 C11 C12 C13 -174.1(2) . . . . ?
N3 C12 C13 C18 -30.8(3) . . . . ?
C11 C12 C13 C18 144.9(2) . . . . ?
N3 C12 C13 C14 153.3(2) . . . . ?
C11 C12 C13 C14 -31.0(3) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C15 175.8(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C12 C13 C18 C17 -175.7(2) . . . . ?
C16 C17 C18 C13 -0.1(4) . . . . ?
C6 N2 C19 C20 -73.4(2) . . . . ?
C7 N2 C19 C20 162.71(19) . . . . ?
Cd1 N2 C19 C20 43.2(2) . . . . ?
C24 N4 C20 C21 -0.1(3) . . . . ?
Cd1 N4 C20 C21 170.74(18) . . . . ?
C24 N4 C20 C19 -178.14(19) . . . . ?
Cd1 N4 C20 C19 -7.3(2) . . . . ?
N2 C19 C20 N4 -24.7(3) . . . . ?
N2 C19 C20 C21 157.1(2) . . . . ?
N4 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C21 C22 177.2(2) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C20 N4 C24 C23 1.2(3) . . . . ?
Cd1 N4 C24 C23 -168.32(16) . . . . ?
C20 N4 C24 C25 -176.87(19) . . . . ?
Cd1 N4 C24 C25 13.7(3) . . . . ?
C22 C23 C24 N4 -1.3(3) . . . . ?
C22 C23 C24 C25 176.7(2) . . . . ?
N4 C24 C25 C26 40.3(3) . . . . ?
C23 C24 C25 C26 -137.7(2) . . . . ?
N4 C24 C25 C30 -141.5(2) . . . . ?
C23 C24 C25 C30 40.4(3) . . . . ?
C30 C25 C26 C27 1.1(3) . . . . ?
C24 C25 C26 C27 179.3(2) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 -0.9(4) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C24 C25 C30 C29 -178.2(2) . . . . ?
Cd1 O1 C31 O2 -2.2(2) . . . . ?
Cd1 O1 C31 C32 176.18(17) . . . . ?
Cd1 O2 C31 O1 2.3(2) . . . . ?
Cd1 O2 C31 C32 -176.08(15) . . . . ?
O2 Cd1 C31 O1 -177.9(2) . . . . ?
N1 Cd1 C31 O1 0.38(14) . . . . ?
N2 Cd1 C31 O1 149.3(6) . . . . ?
N4 Cd1 C31 O1 -116.35(12) . . . . ?
N3 Cd1 C31 O1 105.74(12) . . . . ?
N1 Cd1 C31 O2 178.23(12) . . . . ?
N2 Cd1 C31 O2 -32.8(7) . . . . ?
O1 Cd1 C31 O2 177.9(2) . . . . ?
N4 Cd1 C31 O2 61.51(13) . . . . ?
N3 Cd1 C31 O2 -76.40(13) . . . . ?
O2 Cd1 C31 C32 32.2(13) . . . . ?
N1 Cd1 C31 C32 -149.5(13) . . . . ?
N2 Cd1 C31 C32 -0.6(17) . . . . ?
O1 Cd1 C31 C32 -149.9(14) . . . . ?
N4 Cd1 C31 C32 93.8(13) . . . . ?
N3 Cd1 C31 C32 -44.2(13) . . . . ?
O1 C31 C32 C37 0.2(3) . . . . ?
O2 C31 C32 C37 178.6(2) . . . . ?
Cd1 C31 C32 C37 148.3(12) . . . . ?
O1 C31 C32 C33 -177.1(2) . . . . ?
O2 C31 C32 C33 1.3(3) . . . . ?
Cd1 C31 C32 C33 -29.0(14) . . . . ?
C37 C32 C33 C34 0.8(3) . . . . ?
C31 C32 C33 C34 178.3(2) . . . . ?
C32 C33 C34 C35 -2.4(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C36 C37 C32 -1.5(4) . . . . ?
C35 C36 C37 O3 -177.5(2) . . . . ?
C33 C32 C37 C36 1.1(3) . . . . ?
C31 C32 C37 C36 -176.2(2) . . . . ?
C33 C32 C37 O3 177.0(2) . . . . ?
C31 C32 C37 O3 -0.3(3) . . . . ?
C38 O3 C37 C36 -76.1(3) . . . . ?
C38 O3 C37 C32 107.9(2) . . . . ?
C37 O3 C38 O4 6.9(3) . . . . ?
C37 O3 C38 C39 -172.83(18) . . . . ?
O4 C38 C39 C40 -173.0(2) . . . . ?
O3 C38 C39 C40 6.8(3) . . . . ?
O4 C38 C39 C44 5.4(3) . . . . ?
O3 C38 C39 C44 -174.8(2) . . . . ?
C44 C39 C40 C41 0.6(3) . . . . ?
C38 C39 C40 C41 179.0(2) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C40 C39 C44 C43 -1.1(4) . . . . ?
C38 C39 C44 C43 -179.5(2) . . . . ?
C42 C43 C44 C39 1.2(4) . . . . ?
