#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:36:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180229 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/15/7111505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111505
loop_
_publ_author_name
'Chambrier, Isabelle'
'Hughes, David L.'
'Swarts, Jannie C.'
'Isare, Benjamin'
'Cook, Michael J.'
_publ_section_title
;
 First example of a di-cadmium tris-phthalocyanine triple-decker sandwich
 complex
;
_journal_issue                   33
_journal_name_full               'Chemical Communications'
_journal_page_first              3504
_journal_page_last               3506
_journal_paper_doi               10.1039/b606416g
_journal_year                    2006
_chemical_formula_moiety         'C240 H336 Cd2 N24'
_chemical_formula_structural     '[Cd2 (octahexyl-phthalocyanine)3]'
_chemical_formula_sum            'C240 H336 Cd2 N24'
_chemical_formula_weight         3782.12
_chemical_name_common            'Compound 3'
_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                108.83(3)
_cell_angle_beta                 105.91(3)
_cell_angle_gamma                101.51(3)
_cell_formula_units_Z            1
_cell_length_a                   13.081(3)
_cell_length_b                   20.240(4)
_cell_length_c                   22.548(5)
_cell_measurement_temperature    140(1)
_cell_volume                     5155(3)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24748
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle prism'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0525
_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)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                9586
_reflns_number_total             15926
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b606416gsup1.cif
_cod_data_source_block           isabf3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5154.7(18)
_cod_database_code               7111505
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
Cd Cd 0.13460(2) 0.053962(16) 0.016568(13) 0.03043(10) Uani 1 1 d .
N1 N 0.1577(2) 0.16559(16) 0.00447(13) 0.0281(7) Uani 1 1 d .
C2 C 0.1532(3) 0.2279(2) 0.05036(18) 0.0268(9) Uani 1 1 d .
C3 C 0.1187(3) 0.2761(2) 0.01698(17) 0.0295(9) Uani 1 1 d .
C4 C 0.1010(3) 0.3442(2) 0.04144(18) 0.0309(9) Uani 1 1 d .
C5 C 0.0748(3) 0.3754(2) -0.00539(18) 0.0350(10) Uani 1 1 d .
H5 H 0.0606 0.4201 0.0078 0.042 Uiso 1 1 calc R
C6 C 0.0693(3) 0.3422(2) -0.07068(18) 0.0331(10) Uani 1 1 d .
H6 H 0.0524 0.3658 -0.0995 0.040 Uiso 1 1 calc R
C7 C 0.0881(3) 0.2749(2) -0.09528(17) 0.0331(10) Uani 1 1 d .
C8 C 0.1116(3) 0.2418(2) -0.04987(18) 0.0301(9) Uani 1 1 d .
C9 C 0.1352(3) 0.1719(2) -0.05608(17) 0.0285(9) Uani 1 1 d .
N10 N 0.1404(3) 0.12573(17) -0.11270(14) 0.0313(8) Uani 1 1 d .
N11 N 0.2079(2) 0.04136(17) -0.06878(14) 0.0295(7) Uani 1 1 d .
C12 C 0.1737(3) 0.0659(2) -0.11807(17) 0.0308(9) Uani 1 1 d .
C13 C 0.1882(3) 0.0213(2) -0.17971(17) 0.0298(9) Uani 1 1 d .
C14 C 0.1662(3) 0.0255(2) -0.24266(18) 0.0332(10) Uani 1 1 d .
C15 C 0.1909(3) -0.0269(2) -0.28902(18) 0.0356(10) Uani 1 1 d .
H15 H 0.1757 -0.0277 -0.3321 0.043 Uiso 1 1 calc R
C16 C 0.2372(3) -0.0781(2) -0.27410(18) 0.0372(10) Uani 1 1 d .
H16 H 0.2521 -0.1116 -0.3074 0.045 Uiso 1 1 calc R
C17 C 0.2625(3) -0.0815(2) -0.21095(18) 0.0331(10) Uani 1 1 d .
C18 C 0.2352(3) -0.0298(2) -0.16428(17) 0.0311(9) Uani 1 1 d .
C19 C 0.2489(3) -0.0139(2) -0.09287(18) 0.0295(9) Uani 1 1 d .
N20 N 0.3036(3) -0.04727(17) -0.05844(14) 0.0330(8) Uani 1 1 d .
N21 N 0.2959(3) 0.02070(16) 0.05010(14) 0.0302(8) Uani 1 1 d .
C22 C 0.3282(3) -0.0295(2) 0.00755(18) 0.0322(9) Uani 1 1 d .
C23 C 0.4009(3) -0.0604(2) 0.04517(17) 0.0299(9) Uani 1 1 d .
C24 C 0.4585(3) -0.1105(2) 0.02451(18) 0.0331(10) Uani 1 1 d .
C25 C 0.5210(3) -0.1268(2) 0.07598(19) 0.0370(10) Uani 1 1 d .
H25 H 0.5611 -0.1592 0.0658 0.044 Uiso 1 1 calc R
C26 C 0.5252(3) -0.0962(2) 0.14177(19) 0.0375(10) Uani 1 1 d .
H26 H 0.5662 -0.1105 0.1734 0.045 Uiso 1 1 calc R
C27 C 0.4716(3) -0.0455(2) 0.16291(18) 0.0305(9) Uani 1 1 d .
C28 C 0.4100(3) -0.0274(2) 0.11226(17) 0.0298(9) Uani 1 1 d .
C29 C 0.3469(3) 0.0256(2) 0.11354(18) 0.0283(9) Uani 1 1 d .
N30 N 0.3487(2) 0.07420(17) 0.17110(14) 0.0313(8) Uani 1 1 d .
N31 N 0.2481(2) 0.14515(16) 0.12320(14) 0.0290(7) Uani 1 1 d .
C32 C 0.3066(3) 0.1297(2) 0.17535(17) 0.0293(9) Uani 1 1 d .
C33 C 0.3257(3) 0.1884(2) 0.24060(18) 0.0298(9) Uani 1 1 d .
C34 C 0.3774(3) 0.1969(2) 0.30728(18) 0.0321(10) Uani 1 1 d .
C35 C 0.3769(3) 0.2597(2) 0.35632(18) 0.0325(10) Uani 1 1 d .
H35 H 0.4085 0.2674 0.4013 0.039 Uiso 1 1 calc R
C36 C 0.3317(3) 0.3109(2) 0.34141(18) 0.0328(10) Uani 1 1 d .
H36 H 0.3331 0.3513 0.3766 0.039 Uiso 1 1 calc R
C37 C 0.2838(3) 0.3046(2) 0.27554(18) 0.0298(9) Uani 1 1 d .
C38 C 0.2799(3) 0.2409(2) 0.22482(17) 0.0302(9) Uani 1 1 d .
C39 C 0.2315(3) 0.2113(2) 0.15014(17) 0.0289(9) Uani 1 1 d .
N40 N 0.1852(2) 0.24841(16) 0.11714(14) 0.0283(7) Uani 1 1 d .
C41 C 0.1076(3) 0.3816(2) 0.11284(18) 0.0337(10) Uani 1 1 d .
H41A H 0.1848 0.3963 0.1427 0.040 Uiso 1 1 calc R
H41B H 0.0637 0.3456 0.1236 0.040 Uiso 1 1 calc R
C42 C 0.0677(3) 0.4488(2) 0.12844(18) 0.0367(10) Uani 1 1 d .
H42A H 0.1160 0.4872 0.1224 0.044 Uiso 1 1 calc R
H42B H -0.0075 0.4358 0.0965 0.044 Uiso 1 1 calc R
C43 C 0.0669(3) 0.4789(2) 0.19880(18) 0.0400(11) Uani 1 1 d .
H43A H 0.1436 0.4993 0.2306 0.048 Uiso 1 1 calc R
H43B H 0.0289 0.4387 0.2074 0.048 Uiso 1 1 calc R
C44 C 0.0101(4) 0.5380(2) 0.21153(19) 0.0461(12) Uani 1 1 d .
H44A H 0.0477 0.5780 0.2024 0.055 Uiso 1 1 calc R
H44B H -0.0667 0.5174 0.1798 0.055 Uiso 1 1 calc R
C45 C 0.0092(4) 0.5693(3) 0.2818(2) 0.0605(14) Uani 1 1 d .
H45A H -0.0297 0.5297 0.2907 0.073 Uiso 1 1 calc R
H45B H 0.0858 0.5894 0.3136 0.073 Uiso 1 1 calc R
C46 C -0.0457(5) 0.6284(3) 0.2935(2) 0.091(2) Uani 1 1 d .
H46A H -0.0447 0.6449 0.3387 0.136 Uiso 1 1 calc R
H46B H -0.1219 0.6091 0.2624 0.136 Uiso 1 1 calc R
H46C H -0.0057 0.6690 0.2869 0.136 Uiso 1 1 calc R
C71 C 0.0886(3) 0.2457(2) -0.16590(17) 0.0326(10) Uani 1 1 d .
H71A H 0.0258 0.2518 -0.1960 0.039 Uiso 1 1 calc R
H71B H 0.0792 0.1935 -0.1807 0.039 Uiso 1 1 calc R
C72 C 0.1972(3) 0.2851(2) -0.16995(18) 0.0345(10) Uani 1 1 d .
H72A H 0.2047 0.3370 -0.1564 0.041 Uiso 1 1 calc R
H72B H 0.1919 0.2659 -0.2164 0.041 Uiso 1 1 calc R
C73 C 0.3029(3) 0.2774(2) -0.12629(19) 0.0402(11) Uani 1 1 d .
H73A H 0.3033 0.2907 -0.0808 0.048 Uiso 1 1 calc R
H73B H 0.2998 0.2262 -0.1435 0.048 Uiso 1 1 calc R
C74 C 0.4113(3) 0.3242(2) -0.12373(19) 0.0433(11) Uani 1 1 d .
H74A H 0.4729 0.3120 -0.0991 0.052 Uiso 1 1 calc R
H74B H 0.4212 0.3754 -0.0985 0.052 Uiso 1 1 calc R
C75 C 0.4187(4) 0.3157(2) -0.1920(2) 0.0476(12) Uani 1 1 d .
H75A H 0.4888 0.3500 -0.1849 0.057 Uiso 1 1 calc R
H75B H 0.3581 0.3287 -0.2166 0.057 Uiso 1 1 calc R
C76 C 0.4123(4) 0.2378(2) -0.2346(2) 0.0564(13) Uani 1 1 d .
H76A H 0.4161 0.2356 -0.2771 0.085 Uiso 1 1 calc R
H76B H 0.3430 0.2036 -0.2420 0.085 Uiso 1 1 calc R
H76C H 0.4739 0.2253 -0.2113 0.085 Uiso 1 1 calc R
C141 C 0.1147(3) 0.0791(2) -0.26197(17) 0.0360(10) Uani 1 1 d .
H14A H 0.1672 0.1283 -0.2349 0.043 Uiso 1 1 calc R
H14B H 0.0482 0.0770 -0.2505 0.043 Uiso 1 1 calc R
C142 C 0.0820(3) 0.0673(2) -0.33598(18) 0.0404(11) Uani 1 1 d .
H14C H 0.1494 0.0743 -0.3466 0.049 Uiso 1 1 calc R
H14D H 0.0346 0.0168 -0.3636 0.049 Uiso 1 1 calc R
C143 C 0.0207(3) 0.1184(2) -0.35434(18) 0.0421(11) Uani 1 1 d .
H14E H 0.0712 0.1686 -0.3317 0.051 Uiso 1 1 calc R
H14F H -0.0416 0.1163 -0.3388 0.051 Uiso 1 1 calc R
C144 C -0.0229(4) 0.0974(2) -0.43001(19) 0.0463(12) Uani 1 1 d .
H14G H 0.0406 0.1021 -0.4444 0.056 Uiso 1 1 calc R
H14H H -0.0684 0.0460 -0.4521 0.056 Uiso 1 1 calc R
C145 C -0.0905(4) 0.1413(3) -0.4537(2) 0.0582(14) Uani 1 1 d .
H14I H -0.0443 0.1924 -0.4343 0.070 Uiso 1 1 calc R
H14J H -0.1527 0.1386 -0.4381 0.070 Uiso 1 1 calc R
C146 C -0.1358(4) 0.1138(3) -0.5303(2) 0.0627(14) Uani 1 1 d .
H14K H -0.1781 0.1437 -0.5435 0.094 Uiso 1 1 calc R
H14L H -0.1835 0.0636 -0.5496 0.094 Uiso 1 1 calc R
H14M H -0.0745 0.1167 -0.5459 0.094 Uiso 1 1 calc R
C171 C 0.3148(3) -0.1371(2) -0.19671(18) 0.0354(10) Uani 1 1 d .
H17A H 0.2779 -0.1579 -0.1719 0.042 Uiso 1 1 calc R
H17B H 0.3928 -0.1116 -0.1676 0.042 Uiso 1 1 calc R
C172 C 0.3101(3) -0.2003(2) -0.25816(18) 0.0408(11) Uani 1 1 d .
H17C H 0.2330 -0.2233 -0.2893 0.049 Uiso 1 1 calc R
H17D H 0.3531 -0.1801 -0.2807 0.049 Uiso 1 1 calc R
C173 C 0.3540(4) -0.2583(2) -0.24243(19) 0.0450(11) Uani 1 1 d .
H17E H 0.3153 -0.2759 -0.2167 0.054 Uiso 1 1 calc R
H17F H 0.4330 -0.2364 -0.2146 0.054 Uiso 1 1 calc R
C174 C 0.3391(4) -0.3236(2) -0.3053(2) 0.0539(13) Uani 1 1 d .
H17G H 0.2609 -0.3426 -0.3347 0.065 Uiso 1 1 calc R
H17H H 0.3826 -0.3063 -0.3290 0.065 Uiso 1 1 calc R
C175 C 0.3737(5) -0.3862(3) -0.2920(2) 0.0713(16) Uani 1 1 d .
H17I H 0.3721 -0.4213 -0.3337 0.086 Uiso 1 1 calc R
H17J H 0.4503 -0.3667 -0.2602 0.086 Uiso 1 1 calc R
C176 C 0.3025(5) -0.4253(3) -0.2653(3) 0.0837(18) Uani 1 1 d .
H17K H 0.3304 -0.4633 -0.2574 0.126 Uiso 1 1 calc R
H17L H 0.2270 -0.4469 -0.2974 0.126 Uiso 1 1 calc R
H17M H 0.3038 -0.3912 -0.2238 0.126 Uiso 1 1 calc R
C241 C 0.4572(3) -0.1413(2) -0.04579(18) 0.0345(10) Uani 1 1 d .
H24A H 0.4786 -0.1006 -0.0584 0.041 Uiso 1 1 calc R
H24B H 0.3808 -0.1706 -0.0757 0.041 Uiso 1 1 calc R
C242 C 0.5331(3) -0.1890(2) -0.05799(19) 0.0376(10) Uani 1 1 d .
H24C H 0.5474 -0.1901 -0.0982 0.045 Uiso 1 1 calc R
H24D H 0.6044 -0.1658 -0.0205 0.045 Uiso 1 1 calc R
C243 C 0.4856(3) -0.2681(2) -0.06613(19) 0.0380(10) Uani 1 1 d .
H24E H 0.4114 -0.2902 -0.1010 0.046 Uiso 1 1 calc R
H24F H 0.4778 -0.2674 -0.0244 0.046 Uiso 1 1 calc R
C244 C 0.5587(4) -0.3159(2) -0.0844(2) 0.0435(11) Uani 1 1 d .
H24G H 0.5637 -0.3182 -0.1271 0.052 Uiso 1 1 calc R
H24H H 0.6338 -0.2924 -0.0505 0.052 Uiso 1 1 calc R
C245 C 0.5159(4) -0.3937(2) -0.0896(2) 0.0444(11) Uani 1 1 d .
H24I H 0.4377 -0.4149 -0.1190 0.053 Uiso 1 1 calc R
H24J H 0.5201 -0.3916 -0.0454 0.053 Uiso 1 1 calc R
C246 C 0.5794(4) -0.4443(3) -0.1161(2) 0.0644(14) Uani 1 1 d .
H24K H 0.5476 -0.4922 -0.1178 0.097 Uiso 1 1 calc R
H24L H 0.6568 -0.4245 -0.0868 0.097 Uiso 1 1 calc R
H24M H 0.5740 -0.4481 -0.1605 0.097 Uiso 1 1 calc R
C271 C 0.4820(3) -0.0136(2) 0.23559(17) 0.0346(10) Uani 1 1 d .
H27A H 0.4091 -0.0118 0.2370 0.041 Uiso 1 1 calc R
H27B H 0.5324 0.0366 0.2569 0.041 Uiso 1 1 calc R
C272 C 0.5250(3) -0.0564(2) 0.27635(18) 0.0365(10) Uani 1 1 d .
H27C H 0.4728 -0.1059 0.2561 0.044 Uiso 1 1 calc R
H27D H 0.5963 -0.0600 0.2733 0.044 Uiso 1 1 calc R
C273 C 0.5402(3) -0.0227(2) 0.35001(18) 0.0400(11) Uani 1 1 d .
H27E H 0.4682 -0.0221 0.3537 0.048 Uiso 1 1 calc R
H27F H 0.5893 0.0277 0.3702 0.048 Uiso 1 1 calc R
C274 C 0.5901(4) -0.0657(2) 0.38859(19) 0.0471(12) Uani 1 1 d .
H27G H 0.5426 -0.1167 0.3669 0.057 Uiso 1 1 calc R
H27H H 0.6632 -0.0647 0.3860 0.057 Uiso 1 1 calc R
C275 C 0.6026(4) -0.0362(3) 0.4615(2) 0.0564(13) Uani 1 1 d .
H27I H 0.5288 -0.0413 0.4642 0.068 Uiso 1 1 calc R
H27J H 0.6448 0.0158 0.4824 0.068 Uiso 1 1 calc R
C276 C 0.6611(4) -0.0752(3) 0.5002(2) 0.0785(17) Uani 1 1 d .
H27K H 0.6668 -0.0543 0.5462 0.118 Uiso 1 1 calc R
H27L H 0.7348 -0.0696 0.4985 0.118 Uiso 1 1 calc R
H27M H 0.6188 -0.1266 0.4804 0.118 Uiso 1 1 calc R
C341 C 0.4259(3) 0.1412(2) 0.32392(18) 0.0355(10) Uani 1 1 d .
H34A H 0.4806 0.1348 0.3028 0.043 Uiso 1 1 calc R
H34B H 0.3663 0.0946 0.3037 0.043 Uiso 1 1 calc R
C342 C 0.4821(3) 0.1585(2) 0.39848(18) 0.0411(11) Uani 1 1 d .
H34C H 0.4327 0.1740 0.4214 0.049 Uiso 1 1 calc R
H34D H 0.4905 0.1136 0.4030 0.049 Uiso 1 1 calc R
C343 C 0.5956(4) 0.2173(2) 0.43366(19) 0.0475(12) Uani 1 1 d .
H34E H 0.5864 0.2639 0.4344 0.057 Uiso 1 1 calc R
H34F H 0.6429 0.2049 0.4081 0.057 Uiso 1 1 calc R
C344 C 0.6537(4) 0.2261(3) 0.5054(2) 0.0609(14) Uani 1 1 d .
H34G H 0.5993 0.2259 0.5272 0.073 Uiso 1 1 calc R
H34H H 0.6788 0.1838 0.5038 0.073 Uiso 1 1 calc R
C345 C 0.7531(4) 0.2951(3) 0.5482(2) 0.0720(16) Uani 1 1 d .
H34I H 0.7254 0.3369 0.5586 0.086 Uiso 1 1 calc R
H34J H 0.7897 0.2919 0.5904 0.086 Uiso 1 1 calc R
C346 C 0.8386(5) 0.3098(3) 0.5179(3) 0.0911(19) Uani 1 1 d .
H34K H 0.8966 0.3554 0.5482 0.137 Uiso 1 1 calc R
H34L H 0.8037 0.3131 0.4760 0.137 Uiso 1 1 calc R
H34M H 0.8706 0.2705 0.5101 0.137 Uiso 1 1 calc R
C371 C 0.2435(3) 0.3658(2) 0.26387(18) 0.0332(10) Uani 1 1 d .
H37A H 0.2046 0.3820 0.2940 0.040 Uiso 1 1 calc R
H37B H 0.1904 0.3468 0.2181 0.040 Uiso 1 1 calc R
C372 C 0.3380(4) 0.4313(2) 0.2751(2) 0.0454(11) Uani 1 1 d .
H37C H 0.3054 0.4622 0.2557 0.054 Uiso 1 1 calc R
H37D H 0.3842 0.4134 0.2507 0.054 Uiso 1 1 calc R
C373 C 0.4150(3) 0.4800(2) 0.3498(2) 0.0468(11) Uani 1 1 d .
H37E H 0.4575 0.4516 0.3670 0.056 Uiso 1 1 calc R
H37F H 0.4681 0.5219 0.3512 0.056 Uiso 1 1 calc R
C374 C 0.3548(4) 0.5080(2) 0.3962(2) 0.0527(12) Uani 1 1 d .
H37G H 0.3113 0.4666 0.4011 0.063 Uiso 1 1 calc R
H37H H 0.3028 0.5293 0.3755 0.063 Uiso 1 1 calc R
C375 C 0.4332(4) 0.5661(3) 0.4670(2) 0.0604(14) Uani 1 1 d .
H37I H 0.4993 0.5523 0.4823 0.072 Uiso 1 1 calc R
H37J H 0.4571 0.6135 0.4648 0.072 Uiso 1 1 calc R
C376 C 0.3728(4) 0.5722(3) 0.5173(2) 0.0690(15) Uani 1 1 d .
H37K H 0.4223 0.6090 0.5607 0.104 Uiso 1 1 calc R
H37L H 0.3510 0.5256 0.5204 0.104 Uiso 1 1 calc R
H37M H 0.3074 0.5859 0.5021 0.104 Uiso 1 1 calc R
N51 N -0.0449(2) 0.08664(16) 0.03371(13) 0.0252(7) Uani 1 1 d .
C52 C -0.0955(3) 0.1213(2) -0.00406(17) 0.0276(9) Uani 1 1 d .
C53 C -0.1193(3) 0.1837(2) 0.03884(17) 0.0276(9) Uani 1 1 d .
C54 C -0.1752(3) 0.2321(2) 0.02257(18) 0.0292(9) Uani 1 1 d .
C55 C -0.1828(3) 0.2845(2) 0.07780(18) 0.0323(10) Uani 1 1 d .
H55 H -0.2197 0.3176 0.0704 0.039 Uiso 1 1 calc R
C56 C -0.1383(3) 0.2900(2) 0.14323(18) 0.0322(10) Uani 1 1 d .
H56 H -0.1459 0.3268 0.1777 0.039 Uiso 1 1 calc R
C57 C -0.0825(3) 0.2425(2) 0.15924(17) 0.0291(9) Uani 1 1 d .
C58 C -0.0771(3) 0.1878(2) 0.10416(17) 0.0282(9) Uani 1 1 d .
C59 C -0.0324(3) 0.1256(2) 0.09883(17) 0.0279(9) Uani 1 1 d .
N60 N 0.0132(2) 0.11076(16) 0.15264(14) 0.0278(7) Uani 1 1 d .
N61 N 0.0552(2) 0.00231(16) 0.09063(13) 0.0274(7) Uani 1 1 d .
C62 C 0.0513(3) 0.0538(2) 0.14864(17) 0.0293(9) Uani 1 1 d .
C63 C 0.0979(3) 0.0371(2) 0.20726(17) 0.0281(9) Uani 1 1 d .
C64 C 0.1111(3) 0.0715(2) 0.27526(17) 0.0282(9) Uani 1 1 d .
C65 C 0.1601(3) 0.0392(2) 0.31618(18) 0.0327(10) Uani 1 1 d .
H65 H 0.1736 0.0606 0.3620 0.039 Uiso 1 1 calc R
C66 C 0.1896(3) -0.0226(2) 0.29257(17) 0.0322(10) Uani 1 1 d .
H66 H 0.2231 -0.0406 0.3233 0.039 Uiso 1 1 calc R
C67 C 0.1721(3) -0.0600(2) 0.22515(18) 0.0316(9) Uani 1 1 d .
C68 C 0.1266(3) -0.0274(2) 0.18262(17) 0.0300(9) Uani 1 1 d .
C69 C 0.0994(3) -0.0454(2) 0.10978(17) 0.0278(9) Uani 1 1 d .
N70 N 0.1202(2) -0.10370(16) 0.06978(14) 0.0278(7) Uani 1 1 d .
C541 C -0.2261(3) 0.2252(2) -0.04856(17) 0.0329(10) Uani 1 1 d .
H54A H -0.2773 0.1756 -0.0755 0.040 Uiso 1 1 calc R
H54B H -0.1666 0.2313 -0.0662 0.040 Uiso 1 1 calc R
C542 C -0.2894(3) 0.2792(2) -0.05845(18) 0.0343(10) Uani 1 1 d .
H54C H -0.3423 0.2584 -0.1045 0.041 Uiso 1 1 calc R
H54D H -0.3318 0.2856 -0.0290 0.041 Uiso 1 1 calc R
C543 C -0.2118(3) 0.3543(2) -0.04390(19) 0.0367(10) Uani 1 1 d .
H54E H -0.1495 0.3696 -0.0020 0.044 Uiso 1 1 calc R
H54F H -0.1813 0.3489 -0.0793 0.044 Uiso 1 1 calc R
C544 C -0.2648(3) 0.4148(2) -0.03870(19) 0.0404(10) Uani 1 1 d .
H54G H -0.3362 0.3961 -0.0758 0.048 Uiso 1 1 calc R
H54H H -0.2169 0.4550 -0.0429 0.048 Uiso 1 1 calc R
C545 C -0.2834(4) 0.4440(2) 0.0274(2) 0.0500(12) Uani 1 1 d .
H54I H -0.3308 0.4035 0.0314 0.060 Uiso 1 1 calc R
H54J H -0.2118 0.4624 0.0642 0.060 Uiso 1 1 calc R
C546 C -0.3370(4) 0.5049(2) 0.0344(2) 0.0611(14) Uani 1 1 d .
H54K H -0.3462 0.5203 0.0770 0.092 Uiso 1 1 calc R
H54L H -0.4088 0.4868 -0.0012 0.092 Uiso 1 1 calc R
H54M H -0.2897 0.5459 0.0317 0.092 Uiso 1 1 calc R
C571 C -0.0325(3) 0.2512(2) 0.23099(16) 0.0306(9) Uani 1 1 d .
H57A H 0.0431 0.2486 0.2392 0.037 Uiso 1 1 calc R
H57B H -0.0754 0.2095 0.2358 0.037 Uiso 1 1 calc R
C572 C -0.0274(3) 0.3215(2) 0.28553(17) 0.0360(10) Uani 1 1 d .
H57C H 0.0104 0.3637 0.2793 0.043 Uiso 1 1 calc R
H57D H -0.1031 0.3222 0.2809 0.043 Uiso 1 1 calc R
C573 C 0.0336(3) 0.3276(2) 0.35562(17) 0.0386(10) Uani 1 1 d .
H57E H 0.1078 0.3245 0.3588 0.046 Uiso 1 1 calc R
H57F H -0.0059 0.2856 0.3614 0.046 Uiso 1 1 calc R
C574 C 0.0460(4) 0.3970(2) 0.41336(19) 0.0502(12) Uani 1 1 d .
H57G H 0.0865 0.4395 0.4085 0.060 Uiso 1 1 calc R
H57H H -0.0278 0.4005 0.4108 0.060 Uiso 1 1 calc R
C575 C 0.1072(4) 0.3989(3) 0.4816(2) 0.0625(14) Uani 1 1 d .
H57I H 0.0696 0.3543 0.4845 0.075 Uiso 1 1 calc R
H57J H 0.1824 0.3984 0.4846 0.075 Uiso 1 1 calc R
C576 C 0.1157(5) 0.4632(3) 0.5409(2) 0.0833(18) Uani 1 1 d .
H57K H 0.1570 0.4598 0.5816 0.125 Uiso 1 1 calc R
H57L H 0.0419 0.4631 0.5401 0.125 Uiso 1 1 calc R
H57M H 0.1537 0.5080 0.5393 0.125 Uiso 1 1 calc R
C641 C 0.0733(3) 0.1373(2) 0.30165(17) 0.0319(10) Uani 1 1 d .
H64A H -0.0020 0.1275 0.2714 0.038 Uiso 1 1 calc R
H64B H 0.1216 0.1794 0.3002 0.038 Uiso 1 1 calc R
C642 C 0.0730(3) 0.1580(2) 0.37318(17) 0.0363(10) Uani 1 1 d .
H64C H 0.0161 0.1817 0.3768 0.044 Uiso 1 1 calc R
H64D H 0.0513 0.1132 0.3800 0.044 Uiso 1 1 calc R
C643 C 0.1829(3) 0.2083(2) 0.42924(17) 0.0385(10) Uani 1 1 d .
H64E H 0.2039 0.2541 0.4237 0.046 Uiso 1 1 calc R
H64F H 0.2406 0.1854 0.4255 0.046 Uiso 1 1 calc R
C644 C 0.1784(4) 0.2254(2) 0.49881(18) 0.0474(12) Uani 1 1 d .
H64G H 0.1647 0.1801 0.5059 0.057 Uiso 1 1 calc R
H64H H 0.1155 0.2434 0.5008 0.057 Uiso 1 1 calc R
C645 C 0.2853(4) 0.2823(3) 0.5562(2) 0.0634(14) Uani 1 1 d .
H64I H 0.3474 0.2629 0.5563 0.076 Uiso 1 1 calc R
H64J H 0.3019 0.3266 0.5477 0.076 Uiso 1 1 calc R
C646 C 0.2760(5) 0.3022(4) 0.6245(2) 0.111(2) Uani 1 1 d .
H64K H 0.3456 0.3370 0.6583 0.166 Uiso 1 1 calc R
H64L H 0.2598 0.2587 0.6333 0.166 Uiso 1 1 calc R
H64M H 0.2169 0.3235 0.6255 0.166 Uiso 1 1 calc R
C671 C 0.1953(3) -0.1315(2) 0.20033(17) 0.0316(9) Uani 1 1 d .
H67A H 0.2546 -0.1243 0.1827 0.038 Uiso 1 1 calc R
H67B H 0.1287 -0.1672 0.1632 0.038 Uiso 1 1 calc R
C672 C 0.2295(3) -0.1639(2) 0.25231(18) 0.0357(10) Uani 1 1 d .
H67C H 0.2987 -0.1297 0.2883 0.043 Uiso 1 1 calc R
H67D H 0.1723 -0.1690 0.2717 0.043 Uiso 1 1 calc R
C673 C 0.2460(3) -0.2377(2) 0.22402(18) 0.0375(10) Uani 1 1 d .
H67E H 0.2978 -0.2336 0.2008 0.045 Uiso 1 1 calc R
H67F H 0.1749 -0.2730 0.1911 0.045 Uiso 1 1 calc R
C674 C 0.2903(4) -0.2670(2) 0.2762(2) 0.0439(11) Uani 1 1 d .
H67G H 0.2349 -0.2762 0.2961 0.053 Uiso 1 1 calc R
H67H H 0.3574 -0.2297 0.3116 0.053 Uiso 1 1 calc R
C675 C 0.3178(4) -0.3376(2) 0.2481(2) 0.0496(12) Uani 1 1 d .
H67I H 0.2488 -0.3768 0.2174 0.060 Uiso 1 1 calc R
H67J H 0.3647 -0.3306 0.2225 0.060 Uiso 1 1 calc R
C676 C 0.3776(4) -0.3611(3) 0.3018(3) 0.0833(18) Uani 1 1 d .
H67K H 0.3913 -0.4062 0.2807 0.125 Uiso 1 1 calc R
H67L H 0.3316 -0.3686 0.3272 0.125 Uiso 1 1 calc R
H67M H 0.4475 -0.3235 0.3313 0.125 Uiso 1 1 calc R
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'
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
N1 Cd N31 74.02(10) . .
N1 Cd N11 74.79(10) . .
N31 Cd N11 116.64(10) . .
N1 Cd N21 117.41(11) . .
N31 Cd N21 74.10(10) . .
N11 Cd N21 73.76(10) . .
N1 Cd N61 133.48(9) . .
N31 Cd N61 79.87(10) . .
N11 Cd N61 151.64(10) . .
N21 Cd N61 90.53(10) . .
N1 Cd N51 149.92(9) . 2
N31 Cd N51 135.95(10) . 2
N11 Cd N51 89.18(10) . 2
N21 Cd N51 80.73(10) . 2
N61 Cd N51 64.64(9) . 2
N1 Cd N51 78.19(10) . .
N31 Cd N51 90.18(10) . .
N11 Cd N51 133.87(9) . .
N21 Cd N51 152.34(9) . .
N61 Cd N51 63.94(9) . .
N51 Cd N51 96.33(8) 2 .
N1 Cd N61 88.14(10) . 2
N31 Cd N61 150.01(9) . 2
N11 Cd N61 80.12(10) . 2
N21 Cd N61 135.89(9) . 2
N61 Cd N61 96.49(8) . 2
N51 Cd N61 63.76(9) 2 2
N51 Cd N61 62.20(8) . 2
C9 N1 C2 108.1(3) . .
C9 N1 Cd 124.2(2) . .
C2 N1 Cd 123.5(2) . .
N40 C2 N1 127.1(3) . .
N40 C2 C3 122.5(3) . .
N1 C2 C3 110.1(3) . .
C4 C3 C8 122.5(3) . .
C4 C3 C2 131.9(3) . .
C8 C3 C2 105.5(3) . .
C5 C4 C3 115.2(3) . .
C5 C4 C41 121.5(3) . .
C3 C4 C41 123.2(3) . .
C6 C5 C4 122.2(4) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 123.0(3) . .
C5 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C6 C7 C8 115.8(3) . .
C6 C7 C71 119.0(3) . .
C8 C7 C71 125.1(3) . .
C7 C8 C3 121.2(3) . .
C7 C8 C9 132.4(3) . .
C3 C8 C9 106.3(3) . .
N10 C9 N1 127.1(3) . .
N10 C9 C8 123.0(3) . .
N1 C9 C8 109.7(3) . .
C9 N10 C12 124.7(3) . .
C19 N11 C12 107.7(3) . .
C19 N11 Cd 123.9(2) . .
C12 N11 Cd 123.0(2) . .
N10 C12 N11 127.2(3) . .
N10 C12 C13 122.2(3) . .
N11 C12 C13 110.3(3) . .
C18 C13 C14 122.3(3) . .
C18 C13 C12 106.1(3) . .
C14 C13 C12 131.6(3) . .
C15 C14 C13 114.9(3) . .
C15 C14 C141 120.7(3) . .
C13 C14 C141 124.4(3) . .
C16 C15 C14 123.0(3) . .
C16 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C15 C16 C17 122.7(3) . .
C15 C16 H16 118.7 . .
C17 C16 H16 118.7 . .
C16 C17 C18 114.7(3) . .
C16 C17 C171 120.7(3) . .
C18 C17 C171 124.6(3) . .
C13 C18 C17 122.4(3) . .
C13 C18 C19 105.3(3) . .
C17 C18 C19 132.3(3) . .
N20 C19 N11 127.4(3) . .
N20 C19 C18 121.9(3) . .
N11 C19 C18 110.5(3) . .
C22 N20 C19 124.1(3) . .
C29 N21 C22 107.2(3) . .
C29 N21 Cd 124.1(2) . .
C22 N21 Cd 124.8(2) . .
N20 C22 N21 127.1(3) . .
N20 C22 C23 122.4(3) . .
N21 C22 C23 110.4(3) . .
C28 C23 C24 122.6(3) . .
C28 C23 C22 106.1(3) . .
C24 C23 C22 131.3(3) . .
C25 C24 C23 114.4(3) . .
C25 C24 C241 122.3(3) . .
C23 C24 C241 123.2(3) . .
C26 C25 C24 122.3(4) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C27 C26 C25 123.7(4) . .
C27 C26 H26 118.2 . .
C25 C26 H26 118.2 . .
C26 C27 C28 114.9(3) . .
C26 C27 C271 120.6(3) . .
C28 C27 C271 124.5(3) . .
C23 C28 C27 122.0(3) . .
C23 C28 C29 105.6(3) . .
C27 C28 C29 132.4(3) . .
N30 C29 N21 126.8(3) . .
N30 C29 C28 122.5(3) . .
N21 C29 C28 110.6(3) . .
C32 N30 C29 124.4(3) . .
C39 N31 C32 108.3(3) . .
C39 N31 Cd 124.0(2) . .
C32 N31 Cd 123.0(2) . .
N30 C32 N31 127.6(3) . .
N30 C32 C33 122.4(3) . .
N31 C32 C33 109.8(3) . .
C34 C33 C38 122.4(3) . .
C34 C33 C32 131.6(3) . .
C38 C33 C32 106.0(3) . .
C35 C34 C33 114.9(3) . .
C35 C34 C341 122.7(3) . .
C33 C34 C341 122.3(3) . .
C36 C35 C34 123.1(3) . .
C36 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
C35 C36 C37 122.6(3) . .
C35 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C36 C37 C38 115.7(3) . .
C36 C37 C371 119.2(3) . .
C38 C37 C371 125.1(3) . .
C37 C38 C33 121.2(3) . .
C37 C38 C39 132.9(3) . .
C33 C38 C39 105.9(3) . .
N40 C39 N31 127.5(3) . .
N40 C39 C38 122.5(3) . .
N31 C39 C38 110.0(3) . .
C39 N40 C2 124.2(3) . .
C4 C41 C42 116.7(3) . .
C4 C41 H41A 108.1 . .
C42 C41 H41A 108.1 . .
C4 C41 H41B 108.1 . .
C42 C41 H41B 108.1 . .
H41A C41 H41B 107.3 . .
C43 C42 C41 113.6(3) . .
C43 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
C43 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 C44 114.2(3) . .
C42 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
C42 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C45 C44 C43 115.0(3) . .
C45 C44 H44A 108.5 . .
C43 C44 H44A 108.5 . .
C45 C44 H44B 108.5 . .
C43 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
C46 C45 C44 114.1(4) . .
C46 C45 H45A 108.7 . .
C44 C45 H45A 108.7 . .
C46 C45 H45B 108.7 . .
C44 C45 H45B 108.7 . .
H45A C45 H45B 107.6 . .
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 . .
C7 C71 C72 112.0(3) . .
C7 C71 H71A 109.2 . .
C72 C71 H71A 109.2 . .
C7 C71 H71B 109.2 . .
C72 C71 H71B 109.2 . .
H71A C71 H71B 107.9 . .
C71 C72 C73 114.4(3) . .
C71 C72 H72A 108.7 . .
C73 C72 H72A 108.7 . .
C71 C72 H72B 108.7 . .
C73 C72 H72B 108.7 . .
H72A C72 H72B 107.6 . .
C74 C73 C72 114.2(3) . .
C74 C73 H73A 108.7 . .
C72 C73 H73A 108.7 . .
C74 C73 H73B 108.7 . .
C72 C73 H73B 108.7 . .
H73A C73 H73B 107.6 . .
C73 C74 C75 115.3(3) . .
C73 C74 H74A 108.4 . .
C75 C74 H74A 108.4 . .
C73 C74 H74B 108.4 . .
C75 C74 H74B 108.4 . .
H74A C74 H74B 107.5 . .
C74 C75 C76 113.2(4) . .
C74 C75 H75A 108.9 . .
C76 C75 H75A 108.9 . .
C74 C75 H75B 108.9 . .
C76 C75 H75B 108.9 . .
H75A C75 H75B 107.7 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C14 C141 C142 116.0(3) . .
C14 C141 H14A 108.3 . .
C142 C141 H14A 108.3 . .
C14 C141 H14B 108.3 . .
C142 C141 H14B 108.3 . .
H14A C141 H14B 107.4 . .
C143 C142 C141 114.0(3) . .
C143 C142 H14C 108.7 . .
C141 C142 H14C 108.7 . .
C143 C142 H14D 108.7 . .
C141 C142 H14D 108.7 . .
H14C C142 H14D 107.6 . .
C142 C143 C144 111.4(3) . .
C142 C143 H14E 109.3 . .
C144 C143 H14E 109.3 . .
C142 C143 H14F 109.3 . .
C144 C143 H14F 109.3 . .
H14E C143 H14F 108.0 . .
C145 C144 C143 115.7(3) . .
C145 C144 H14G 108.4 . .
C143 C144 H14G 108.4 . .
C145 C144 H14H 108.4 . .
C143 C144 H14H 108.4 . .
H14G C144 H14H 107.4 . .
C144 C145 C146 112.1(3) . .
C144 C145 H14I 109.2 . .
C146 C145 H14I 109.2 . .
C144 C145 H14J 109.2 . .
C146 C145 H14J 109.2 . .
H14I C145 H14J 107.9 . .
C145 C146 H14K 109.5 . .
C145 C146 H14L 109.5 . .
H14K C146 H14L 109.5 . .
C145 C146 H14M 109.5 . .
H14K C146 H14M 109.5 . .
H14L C146 H14M 109.5 . .
C17 C171 C172 116.0(3) . .
C17 C171 H17A 108.3 . .
C172 C171 H17A 108.3 . .
C17 C171 H17B 108.3 . .
C172 C171 H17B 108.3 . .
H17A C171 H17B 107.4 . .
C173 C172 C171 114.5(3) . .
C173 C172 H17C 108.6 . .
C171 C172 H17C 108.6 . .
C173 C172 H17D 108.6 . .
C171 C172 H17D 108.6 . .
H17C C172 H17D 107.6 . .
C172 C173 C174 113.1(3) . .
C172 C173 H17E 109.0 . .
C174 C173 H17E 109.0 . .
C172 C173 H17F 109.0 . .
C174 C173 H17F 109.0 . .
H17E C173 H17F 107.8 . .
C175 C174 C173 114.9(4) . .
C175 C174 H17G 108.5 . .
C173 C174 H17G 108.5 . .
C175 C174 H17H 108.5 . .
C173 C174 H17H 108.5 . .
H17G C174 H17H 107.5 . .
C176 C175 C174 114.4(4) . .
C176 C175 H17I 108.7 . .
C174 C175 H17I 108.7 . .
C176 C175 H17J 108.7 . .
C174 C175 H17J 108.7 . .
H17I C175 H17J 107.6 . .
C175 C176 H17K 109.5 . .
C175 C176 H17L 109.5 . .
H17K C176 H17L 109.5 . .
C175 C176 H17M 109.5 . .
H17K C176 H17M 109.5 . .
H17L C176 H17M 109.5 . .
C24 C241 C242 116.4(3) . .
C24 C241 H24A 108.2 . .
C242 C241 H24A 108.2 . .
C24 C241 H24B 108.2 . .
C242 C241 H24B 108.2 . .
H24A C241 H24B 107.3 . .
C243 C242 C241 114.7(3) . .
C243 C242 H24C 108.6 . .
C241 C242 H24C 108.6 . .
C243 C242 H24D 108.6 . .
C241 C242 H24D 108.6 . .
H24C C242 H24D 107.6 . .
C242 C243 C244 113.3(3) . .
C242 C243 H24E 108.9 . .
C244 C243 H24E 108.9 . .
C242 C243 H24F 108.9 . .
C244 C243 H24F 108.9 . .
H24E C243 H24F 107.7 . .
C245 C244 C243 114.2(3) . .
C245 C244 H24G 108.7 . .
C243 C244 H24G 108.7 . .
C245 C244 H24H 108.7 . .
C243 C244 H24H 108.7 . .
H24G C244 H24H 107.6 . .
C244 C245 C246 114.5(4) . .
C244 C245 H24I 108.6 . .
C246 C245 H24I 108.6 . .
C244 C245 H24J 108.6 . .
C246 C245 H24J 108.6 . .
H24I C245 H24J 107.6 . .
C245 C246 H24K 109.5 . .
C245 C246 H24L 109.5 . .
H24K C246 H24L 109.5 . .
C245 C246 H24M 109.5 . .
H24K C246 H24M 109.5 . .
H24L C246 H24M 109.5 . .
C27 C271 C272 114.4(3) . .
C27 C271 H27A 108.7 . .
C272 C271 H27A 108.7 . .
C27 C271 H27B 108.7 . .
C272 C271 H27B 108.7 . .
H27A C271 H27B 107.6 . .
C273 C272 C271 114.6(3) . .
C273 C272 H27C 108.6 . .
C271 C272 H27C 108.6 . .
C273 C272 H27D 108.6 . .
C271 C272 H27D 108.6 . .
H27C C272 H27D 107.6 . .
C272 C273 C274 111.7(3) . .
C272 C273 H27E 109.3 . .
C274 C273 H27E 109.3 . .
C272 C273 H27F 109.3 . .
C274 C273 H27F 109.3 . .
H27E C273 H27F 107.9 . .
C275 C274 C273 113.7(3) . .
C275 C274 H27G 108.8 . .
C273 C274 H27G 108.8 . .
C275 C274 H27H 108.8 . .
C273 C274 H27H 108.8 . .
H27G C274 H27H 107.7 . .
C274 C275 C276 112.9(4) . .
C274 C275 H27I 109.0 . .
C276 C275 H27I 109.0 . .
C274 C275 H27J 109.0 . .
C276 C275 H27J 109.0 . .
H27I C275 H27J 107.8 . .
C275 C276 H27K 109.5 . .
C275 C276 H27L 109.5 . .
H27K C276 H27L 109.5 . .
C275 C276 H27M 109.5 . .
H27K C276 H27M 109.5 . .
H27L C276 H27M 109.5 . .
C34 C341 C342 116.7(3) . .
C34 C341 H34A 108.1 . .
C342 C341 H34A 108.1 . .
C34 C341 H34B 108.1 . .
C342 C341 H34B 108.1 . .
H34A C341 H34B 107.3 . .
C343 C342 C341 115.2(3) . .
C343 C342 H34C 108.5 . .
C341 C342 H34C 108.5 . .
C343 C342 H34D 108.5 . .
C341 C342 H34D 108.5 . .
H34C C342 H34D 107.5 . .
C342 C343 C344 113.1(4) . .
C342 C343 H34E 109.0 . .
C344 C343 H34E 109.0 . .
C342 C343 H34F 109.0 . .
C344 C343 H34F 109.0 . .
H34E C343 H34F 107.8 . .
C345 C344 C343 115.2(4) . .
C345 C344 H34G 108.5 . .
C343 C344 H34G 108.5 . .
C345 C344 H34H 108.5 . .
C343 C344 H34H 108.5 . .
H34G C344 H34H 107.5 . .
C346 C345 C344 115.8(5) . .
C346 C345 H34I 108.3 . .
C344 C345 H34I 108.3 . .
C346 C345 H34J 108.3 . .
C344 C345 H34J 108.3 . .
H34I C345 H34J 107.4 . .
C345 C346 H34K 109.5 . .
C345 C346 H34L 109.5 . .
H34K C346 H34L 109.5 . .
C345 C346 H34M 109.5 . .
H34K C346 H34M 109.5 . .
H34L C346 H34M 109.5 . .
C37 C371 C372 113.1(3) . .
C37 C371 H37A 109.0 . .
C372 C371 H37A 109.0 . .
C37 C371 H37B 109.0 . .
C372 C371 H37B 109.0 . .
H37A C371 H37B 107.8 . .
C371 C372 C373 115.6(3) . .
C371 C372 H37C 108.4 . .
C373 C372 H37C 108.4 . .
C371 C372 H37D 108.4 . .
C373 C372 H37D 108.4 . .
H37C C372 H37D 107.4 . .
C374 C373 C372 115.2(3) . .
C374 C373 H37E 108.5 . .
C372 C373 H37E 108.5 . .
C374 C373 H37F 108.5 . .
C372 C373 H37F 108.5 . .
H37E C373 H37F 107.5 . .
C373 C374 C375 114.3(4) . .
C373 C374 H37G 108.7 . .
C375 C374 H37G 108.7 . .
C373 C374 H37H 108.7 . .
C375 C374 H37H 108.7 . .
H37G C374 H37H 107.6 . .
C376 C375 C374 110.7(4) . .
C376 C375 H37I 109.5 . .
C374 C375 H37I 109.5 . .
C376 C375 H37J 109.5 . .
C374 C375 H37J 109.5 . .
H37I C375 H37J 108.1 . .
C375 C376 H37K 109.5 . .
C375 C376 H37L 109.5 . .
H37K C376 H37L 109.5 . .
C375 C376 H37M 109.5 . .
H37K C376 H37M 109.5 . .
H37L C376 H37M 109.5 . .
C59 N51 C52 106.4(3) . .
C59 N51 Cd 118.2(2) . 2
C52 N51 Cd 114.4(2) . 2
C59 N51 Cd 115.5(2) . .
C52 N51 Cd 117.9(2) . .
Cd N51 Cd 83.67(8) 2 .
N70 C52 N51 127.2(3) 2 .
N70 C52 C53 122.4(3) 2 .
N51 C52 C53 110.4(3) . .
C58 C53 C54 122.7(3) . .
C58 C53 C52 106.4(3) . .
C54 C53 C52 130.9(3) . .
C55 C54 C53 114.0(3) . .
C55 C54 C541 123.2(3) . .
C53 C54 C541 122.7(3) . .
C56 C55 C54 123.5(3) . .
C56 C55 H55 118.3 . .
C54 C55 H55 118.3 . .
C55 C56 C57 122.4(3) . .
C55 C56 H56 118.8 . .
C57 C56 H56 118.8 . .
C56 C57 C58 115.0(3) . .
C56 C57 C571 121.1(3) . .
C58 C57 C571 123.9(3) . .
C53 C58 C57 122.3(3) . .
C53 C58 C59 105.7(3) . .
C57 C58 C59 132.0(3) . .
N60 C59 N51 126.4(3) . .
N60 C59 C58 122.5(3) . .
N51 C59 C58 111.1(3) . .
C62 N60 C59 123.5(3) . .
C69 N61 C62 106.6(3) . .
C69 N61 Cd 117.1(2) . .
C62 N61 Cd 116.8(2) . .
C69 N61 Cd 117.3(2) . 2
C62 N61 Cd 114.7(2) . 2
Cd N61 Cd 83.51(8) . 2
N60 C62 N61 126.9(3) . .
N60 C62 C63 123.0(3) . .
N61 C62 C63 110.2(3) . .
C64 C63 C68 122.3(3) . .
C64 C63 C62 131.6(3) . .
C68 C63 C62 106.0(3) . .
C65 C64 C63 114.4(3) . .
C65 C64 C641 122.4(3) . .
C63 C64 C641 123.2(3) . .
C66 C65 C64 123.3(3) . .
C66 C65 H65 118.4 . .
C64 C65 H65 118.4 . .
C65 C66 C67 123.6(3) . .
C65 C66 H66 118.2 . .
C67 C66 H66 118.2 . .
C66 C67 C68 114.7(3) . .
C66 C67 C671 122.0(3) . .
C68 C67 C671 123.3(3) . .
C67 C68 C63 121.5(3) . .
C67 C68 C69 133.4(3) . .
C63 C68 C69 105.1(3) . .
N61 C69 N70 126.5(3) . .
N61 C69 C68 112.1(3) . .
N70 C69 C68 121.4(3) . .
C52 N70 C69 122.5(3) 2 .
C54 C541 C542 116.5(3) . .
C54 C541 H54A 108.2 . .
C542 C541 H54A 108.2 . .
C54 C541 H54B 108.2 . .
C542 C541 H54B 108.2 . .
H54A C541 H54B 107.3 . .
C543 C542 C541 112.8(3) . .
C543 C542 H54C 109.0 . .
C541 C542 H54C 109.0 . .
C543 C542 H54D 109.0 . .
C541 C542 H54D 109.0 . .
H54C C542 H54D 107.8 . .
C544 C543 C542 115.7(3) . .
C544 C543 H54E 108.4 . .
C542 C543 H54E 108.4 . .
C544 C543 H54F 108.4 . .
C542 C543 H54F 108.4 . .
H54E C543 H54F 107.4 . .
C543 C544 C545 112.7(3) . .
C543 C544 H54G 109.1 . .
C545 C544 H54G 109.1 . .
C543 C544 H54H 109.1 . .
C545 C544 H54H 109.1 . .
H54G C544 H54H 107.8 . .
C546 C545 C544 114.2(4) . .
C546 C545 H54I 108.7 . .
C544 C545 H54I 108.7 . .
C546 C545 H54J 108.7 . .
C544 C545 H54J 108.7 . .
H54I C545 H54J 107.6 . .
C545 C546 H54K 109.5 . .
C545 C546 H54L 109.5 . .
H54K C546 H54L 109.5 . .
C545 C546 H54M 109.5 . .
H54K C546 H54M 109.5 . .
H54L C546 H54M 109.5 . .
C57 C571 C572 116.7(3) . .
C57 C571 H57A 108.1 . .
C572 C571 H57A 108.1 . .
C57 C571 H57B 108.1 . .
C572 C571 H57B 108.1 . .
H57A C571 H57B 107.3 . .
C573 C572 C571 112.2(3) . .
C573 C572 H57C 109.2 . .
C571 C572 H57C 109.2 . .
C573 C572 H57D 109.2 . .
C571 C572 H57D 109.2 . .
H57C C572 H57D 107.9 . .
C572 C573 C574 116.1(3) . .
C572 C573 H57E 108.3 . .
C574 C573 H57E 108.3 . .
C572 C573 H57F 108.3 . .
C574 C573 H57F 108.3 . .
H57E C573 H57F 107.4 . .
C575 C574 C573 113.0(3) . .
C575 C574 H57G 109.0 . .
C573 C574 H57G 109.0 . .
C575 C574 H57H 109.0 . .
C573 C574 H57H 109.0 . .
H57G C574 H57H 107.8 . .
C576 C575 C574 115.9(4) . .
C576 C575 H57I 108.3 . .
C574 C575 H57I 108.3 . .
C576 C575 H57J 108.3 . .
C574 C575 H57J 108.3 . .
H57I C575 H57J 107.4 . .
C575 C576 H57K 109.5 . .
C575 C576 H57L 109.5 . .
H57K C576 H57L 109.5 . .
C575 C576 H57M 109.5 . .
H57K C576 H57M 109.5 . .
H57L C576 H57M 109.5 . .
C64 C641 C642 115.9(3) . .
C64 C641 H64A 108.3 . .
C642 C641 H64A 108.3 . .
C64 C641 H64B 108.3 . .
C642 C641 H64B 108.3 . .
H64A C641 H64B 107.4 . .
C643 C642 C641 115.7(3) . .
C643 C642 H64C 108.4 . .
C641 C642 H64C 108.4 . .
C643 C642 H64D 108.4 . .
C641 C642 H64D 108.4 . .
H64C C642 H64D 107.4 . .
C642 C643 C644 113.3(4) . .
C642 C643 H64E 108.9 . .
C644 C643 H64E 108.9 . .
C642 C643 H64F 108.9 . .
C644 C643 H64F 108.9 . .
H64E C643 H64F 107.7 . .
C643 C644 C645 114.2(4) . .
C643 C644 H64G 108.7 . .
C645 C644 H64G 108.7 . .
C643 C644 H64H 108.7 . .
C645 C644 H64H 108.7 . .
H64G C644 H64H 107.6 . .
C646 C645 C644 113.3(4) . .
C646 C645 H64I 108.9 . .
C644 C645 H64I 108.9 . .
C646 C645 H64J 108.9 . .
C644 C645 H64J 108.9 . .
H64I C645 H64J 107.7 . .
C645 C646 H64K 109.5 . .
C645 C646 H64L 109.5 . .
H64K C646 H64L 109.5 . .
C645 C646 H64M 109.5 . .
H64K C646 H64M 109.5 . .
H64L C646 H64M 109.5 . .
C67 C671 C672 115.8(3) . .
C67 C671 H67A 108.3 . .
C672 C671 H67A 108.3 . .
C67 C671 H67B 108.3 . .
C672 C671 H67B 108.3 . .
H67A C671 H67B 107.4 . .
C673 C672 C671 113.8(3) . .
C673 C672 H67C 108.8 . .
C671 C672 H67C 108.8 . .
C673 C672 H67D 108.8 . .
C671 C672 H67D 108.8 . .
H67C C672 H67D 107.7 . .
C672 C673 C674 114.2(3) . .
C672 C673 H67E 108.7 . .
C674 C673 H67E 108.7 . .
C672 C673 H67F 108.7 . .
C674 C673 H67F 108.7 . .
H67E C673 H67F 107.6 . .
C673 C674 C675 113.7(3) . .
C673 C674 H67G 108.8 . .
C675 C674 H67G 108.8 . .
C673 C674 H67H 108.8 . .
C675 C674 H67H 108.8 . .
H67G C674 H67H 107.7 . .
C676 C675 C674 113.7(4) . .
C676 C675 H67I 108.8 . .
C674 C675 H67I 108.8 . .
C676 C675 H67J 108.8 . .
C674 C675 H67J 108.8 . .
H67I C675 H67J 107.7 . .
C675 C676 H67K 109.5 . .
C675 C676 H67L 109.5 . .
H67K C676 H67L 109.5 . .
C675 C676 H67M 109.5 . .
H67K C676 H67M 109.5 . .
H67L C676 H67M 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N1 2.332(3) .
Cd N31 2.340(3) .
Cd N11 2.341(3) .
Cd N21 2.345(3) .
Cd N61 2.570(3) .
Cd N51 2.572(3) 2
Cd N51 2.656(3) .
Cd N61 2.666(3) 2
N1 C9 1.369(4) .
N1 C2 1.373(4) .
C2 N40 1.340(4) .
C2 C3 1.477(5) .
C3 C4 1.401(5) .
C3 C8 1.409(5) .
C4 C5 1.398(5) .
C4 C41 1.511(5) .
C5 C6 1.381(5) .
C5 H5 0.9300 .
C6 C7 1.394(5) .
C6 H6 0.9300 .
C7 C8 1.395(5) .
C7 C71 1.512(5) .
C8 C9 1.478(5) .
C9 N10 1.345(4) .
N10 C12 1.348(4) .
N11 C19 1.356(4) .
N11 C12 1.362(4) .
C12 C13 1.478(5) .
C13 C18 1.393(5) .
C13 C14 1.403(5) .
C14 C15 1.390(5) .
C14 C141 1.502(5) .
C15 C16 1.384(5) .
C15 H15 0.9300 .
C16 C17 1.399(5) .
C16 H16 0.9300 .
C17 C18 1.406(5) .
C17 C171 1.502(5) .
C18 C19 1.487(5) .
C19 N20 1.341(4) .
N20 C22 1.339(4) .
N21 C29 1.364(4) .
N21 C22 1.377(4) .
C22 C23 1.467(5) .
C23 C28 1.402(5) .
C23 C24 1.417(5) .
C24 C25 1.400(5) .
C24 C241 1.498(5) .
C25 C26 1.391(5) .
C25 H25 0.9300 .
C26 C27 1.388(5) .
C26 H26 0.9300 .
C27 C28 1.404(5) .
C27 C271 1.510(5) .
C28 C29 1.477(5) .
C29 N30 1.342(4) .
N30 C32 1.335(4) .
N31 C39 1.368(4) .
N31 C32 1.380(4) .
C32 C33 1.480(5) .
C33 C34 1.406(5) .
C33 C38 1.412(5) .
C34 C35 1.392(5) .
C34 C341 1.496(5) .
C35 C36 1.378(5) .
C35 H35 0.9300 .
C36 C37 1.396(5) .
C36 H36 0.9300 .
C37 C38 1.402(5) .
C37 C371 1.507(5) .
C38 C39 1.486(5) .
C39 N40 1.335(4) .
C41 C42 1.525(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.508(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.522(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.509(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.504(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C71 C72 1.526(5) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.531(5) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.515(5) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.525(5) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.531(5) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C141 C142 1.528(5) .
C141 H14A 0.9700 .
C141 H14B 0.9700 .
C142 C143 1.520(5) .
C142 H14C 0.9700 .
C142 H14D 0.9700 .
C143 C144 1.523(5) .
C143 H14E 0.9700 .
C143 H14F 0.9700 .
C144 C145 1.488(5) .
C144 H14G 0.9700 .
C144 H14H 0.9700 .
C145 C146 1.526(5) .
C145 H14I 0.9700 .
C145 H14J 0.9700 .
C146 H14K 0.9600 .
C146 H14L 0.9600 .
C146 H14M 0.9600 .
C171 C172 1.529(5) .
C171 H17A 0.9700 .
C171 H17B 0.9700 .
C172 C173 1.503(5) .
C172 H17C 0.9700 .
C172 H17D 0.9700 .
C173 C174 1.526(5) .
C173 H17E 0.9700 .
C173 H17F 0.9700 .
C174 C175 1.515(6) .
C174 H17G 0.9700 .
C174 H17H 0.9700 .
C175 C176 1.475(7) .
C175 H17I 0.9700 .
C175 H17J 0.9700 .
C176 H17K 0.9600 .
C176 H17L 0.9600 .
C176 H17M 0.9600 .
C241 C242 1.534(5) .
C241 H24A 0.9700 .
C241 H24B 0.9700 .
C242 C243 1.528(5) .
C242 H24C 0.9700 .
C242 H24D 0.9700 .
C243 C244 1.532(5) .
C243 H24E 0.9700 .
C243 H24F 0.9700 .
C244 C245 1.516(5) .
C244 H24G 0.9700 .
C244 H24H 0.9700 .
C245 C246 1.521(5) .
C245 H24I 0.9700 .
C245 H24J 0.9700 .
C246 H24K 0.9600 .
C246 H24L 0.9600 .
C246 H24M 0.9600 .
C271 C272 1.528(5) .
C271 H27A 0.9700 .
C271 H27B 0.9700 .
C272 C273 1.515(5) .
C272 H27C 0.9700 .
C272 H27D 0.9700 .
C273 C274 1.531(5) .
C273 H27E 0.9700 .
C273 H27F 0.9700 .
C274 C275 1.505(5) .
C274 H27G 0.9700 .
C274 H27H 0.9700 .
C275 C276 1.514(6) .
C275 H27I 0.9700 .
C275 H27J 0.9700 .
C276 H27K 0.9600 .
C276 H27L 0.9600 .
C276 H27M 0.9600 .
C341 C342 1.526(5) .
C341 H34A 0.9700 .
C341 H34B 0.9700 .
C342 C343 1.513(6) .
C342 H34C 0.9700 .
C342 H34D 0.9700 .
C343 C344 1.521(5) .
C343 H34E 0.9700 .
C343 H34F 0.9700 .
C344 C345 1.512(7) .
C344 H34G 0.9700 .
C344 H34H 0.9700 .
C345 C346 1.492(7) .
C345 H34I 0.9700 .
C345 H34J 0.9700 .
C346 H34K 0.9600 .
C346 H34L 0.9600 .
C346 H34M 0.9600 .
C371 C372 1.520(6) .
C371 H37A 0.9700 .
C371 H37B 0.9700 .
C372 C373 1.558(5) .
C372 H37C 0.9700 .
C372 H37D 0.9700 .
C373 C374 1.510(5) .
C373 H37E 0.9700 .
C373 H37F 0.9700 .
C374 C375 1.546(6) .
C374 H37G 0.9700 .
C374 H37H 0.9700 .
C375 C376 1.537(6) .
C375 H37I 0.9700 .
C375 H37J 0.9700 .
C376 H37K 0.9600 .
C376 H37L 0.9600 .
C376 H37M 0.9600 .
N51 C59 1.369(4) .
N51 C52 1.386(4) .
N51 Cd 2.572(3) 2
C52 N70 1.333(4) 2
C52 C53 1.470(5) .
C53 C58 1.392(5) .
C53 C54 1.413(5) .
C54 C55 1.395(5) .
C54 C541 1.506(5) .
C55 C56 1.387(5) .
C55 H55 0.9300 .
C56 C57 1.397(5) .
C56 H56 0.9300 .
C57 C58 1.401(5) .
C57 C571 1.506(5) .
C58 C59 1.476(5) .
C59 N60 1.352(4) .
N60 C62 1.331(4) .
N61 C69 1.344(4) .
N61 C62 1.406(4) .
N61 Cd 2.666(3) 2
C62 C63 1.470(5) .
C63 C64 1.408(4) .
C63 C68 1.413(5) .
C64 C65 1.387(5) .
C64 C641 1.511(5) .
C65 C66 1.368(5) .
C65 H65 0.9300 .
C66 C67 1.391(5) .
C66 H66 0.9300 .
C67 C68 1.401(5) .
C67 C671 1.497(5) .
C68 C69 1.483(5) .
C69 N70 1.362(4) .
N70 C52 1.333(4) 2
C541 C542 1.533(5) .
C541 H54A 0.9700 .
C541 H54B 0.9700 .
C542 C543 1.526(5) .
C542 H54C 0.9700 .
C542 H54D 0.9700 .
C543 C544 1.511(5) .
C543 H54E 0.9700 .
C543 H54F 0.9700 .
C544 C545 1.522(5) .
C544 H54G 0.9700 .
C544 H54H 0.9700 .
C545 C546 1.522(5) .
C545 H54I 0.9700 .
C545 H54J 0.9700 .
C546 H54K 0.9600 .
C546 H54L 0.9600 .
C546 H54M 0.9600 .
C571 C572 1.526(5) .
C571 H57A 0.9700 .
C571 H57B 0.9700 .
C572 C573 1.514(5) .
C572 H57C 0.9700 .
C572 H57D 0.9700 .
C573 C574 1.518(5) .
C573 H57E 0.9700 .
C573 H57F 0.9700 .
C574 C575 1.511(5) .
C574 H57G 0.9700 .
C574 H57H 0.9700 .
C575 C576 1.494(6) .
C575 H57I 0.9700 .
C575 H57J 0.9700 .
C576 H57K 0.9600 .
C576 H57L 0.9600 .
C576 H57M 0.9600 .
C641 C642 1.531(5) .
C641 H64A 0.9700 .
C641 H64B 0.9700 .
C642 C643 1.514(5) .
C642 H64C 0.9700 .
C642 H64D 0.9700 .
C643 C644 1.514(5) .
C643 H64E 0.9700 .
C643 H64F 0.9700 .
C644 C645 1.536(6) .
C644 H64G 0.9700 .
C644 H64H 0.9700 .
C645 C646 1.507(6) .
C645 H64I 0.9700 .
C645 H64J 0.9700 .
C646 H64K 0.9600 .
C646 H64L 0.9600 .
C646 H64M 0.9600 .
C671 C672 1.527(5) .
C671 H67A 0.9700 .
C671 H67B 0.9700 .
C672 C673 1.509(5) .
C672 H67C 0.9700 .
C672 H67D 0.9700 .
C673 C674 1.511(5) .
C673 H67E 0.9700 .
C673 H67F 0.9700 .
C674 C675 1.522(5) .
C674 H67G 0.9700 .
C674 H67H 0.9700 .
C675 C676 1.518(6) .
C675 H67I 0.9700 .
C675 H67J 0.9700 .
C676 H67K 0.9600 .
C676 H67L 0.9600 .
C676 H67M 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N31 Cd N1 C9 163.7(3) . .
N11 Cd N1 C9 39.5(3) . .
N21 Cd N1 C9 101.7(3) . .
N61 Cd N1 C9 -137.9(2) . .
N51 Cd N1 C9 -20.5(4) 2 .
N51 Cd N1 C9 -102.7(3) . .
N61 Cd N1 C9 -40.7(3) 2 .
N31 Cd N1 C2 -42.1(3) . .
N11 Cd N1 C2 -166.2(3) . .
N21 Cd N1 C2 -104.1(3) . .
N61 Cd N1 C2 16.3(3) . .
N51 Cd N1 C2 133.7(3) 2 .
N51 Cd N1 C2 51.5(3) . .
N61 Cd N1 C2 113.5(3) 2 .
C9 N1 C2 N40 -169.9(3) . .
Cd N1 C2 N40 32.4(5) . .
C9 N1 C2 C3 3.8(4) . .
Cd N1 C2 C3 -154.0(2) . .
N40 C2 C3 C4 -6.8(6) . .
N1 C2 C3 C4 179.2(4) . .
N40 C2 C3 C8 169.5(3) . .
N1 C2 C3 C8 -4.5(4) . .
C8 C3 C4 C5 0.5(6) . .
C2 C3 C4 C5 176.3(4) . .
C8 C3 C4 C41 179.6(4) . .
C2 C3 C4 C41 -4.7(6) . .
C3 C4 C5 C6 -1.4(6) . .
C41 C4 C5 C6 179.5(3) . .
C4 C5 C6 C7 0.8(6) . .
C5 C6 C7 C8 0.8(6) . .
C5 C6 C7 C71 -175.5(3) . .
C6 C7 C8 C3 -1.7(6) . .
C71 C7 C8 C3 174.4(4) . .
C6 C7 C8 C9 179.6(4) . .
C71 C7 C8 C9 -4.3(7) . .
C4 C3 C8 C7 1.0(6) . .
C2 C3 C8 C7 -175.7(3) . .
C4 C3 C8 C9 -179.9(3) . .
C2 C3 C8 C9 3.3(4) . .
C2 N1 C9 N10 174.1(4) . .
Cd N1 C9 N10 -28.4(5) . .
C2 N1 C9 C8 -1.6(4) . .
Cd N1 C9 C8 156.0(2) . .
C7 C8 C9 N10 1.7(7) . .
C3 C8 C9 N10 -177.1(3) . .
C7 C8 C9 N1 177.6(4) . .
C3 C8 C9 N1 -1.2(4) . .
N1 C9 N10 C12 -2.9(6) . .
C8 C9 N10 C12 172.3(3) . .
N1 Cd N11 C19 167.3(3) . .
N31 Cd N11 C19 104.4(3) . .
N21 Cd N11 C19 42.2(3) . .
N61 Cd N11 C19 -16.6(4) . .
N51 Cd N11 C19 -38.4(3) 2 .
N51 Cd N11 C19 -136.4(3) . .
N61 Cd N11 C19 -101.9(3) 2 .
N1 Cd N11 C12 -41.6(3) . .
N31 Cd N11 C12 -104.5(3) . .
N21 Cd N11 C12 -166.8(3) . .
N61 Cd N11 C12 134.5(3) . .
N51 Cd N11 C12 112.6(3) 2 .
N51 Cd N11 C12 14.6(4) . .
N61 Cd N11 C12 49.1(3) 2 .
C9 N10 C12 N11 -0.2(6) . .
C9 N10 C12 C13 -173.9(3) . .
C19 N11 C12 N10 -171.4(4) . .
Cd N11 C12 N10 33.6(5) . .
C19 N11 C12 C13 2.9(4) . .
Cd N11 C12 C13 -152.1(2) . .
N10 C12 C13 C18 173.3(3) . .
N11 C12 C13 C18 -1.4(4) . .
N10 C12 C13 C14 -4.8(6) . .
N11 C12 C13 C14 -179.4(4) . .
C18 C13 C14 C15 2.3(6) . .
C12 C13 C14 C15 -179.9(4) . .
C18 C13 C14 C141 179.4(4) . .
C12 C13 C14 C141 -2.8(7) . .
C13 C14 C15 C16 -2.1(6) . .
C141 C14 C15 C16 -179.3(4) . .
C14 C15 C16 C17 0.3(6) . .
C15 C16 C17 C18 1.2(6) . .
C15 C16 C17 C171 -178.8(4) . .
C14 C13 C18 C17 -0.8(6) . .
C12 C13 C18 C17 -179.1(3) . .
C14 C13 C18 C19 177.6(4) . .
C12 C13 C18 C19 -0.6(4) . .
C16 C17 C18 C13 -1.0(6) . .
C171 C17 C18 C13 179.1(4) . .
C16 C17 C18 C19 -179.0(4) . .
C171 C17 C18 C19 1.0(7) . .
C12 N11 C19 N20 171.2(4) . .
Cd N11 C19 N20 -34.1(5) . .
C12 N11 C19 C18 -3.3(4) . .
Cd N11 C19 C18 151.4(2) . .
C13 C18 C19 N20 -172.4(3) . .
C17 C18 C19 N20 5.9(7) . .
C13 C18 C19 N11 2.5(4) . .
C17 C18 C19 N11 -179.3(4) . .
N11 C19 N20 C22 -1.1(6) . .
C18 C19 N20 C22 172.9(3) . .
N1 Cd N21 C29 103.7(3) . .
N31 Cd N21 C29 41.7(3) . .
N11 Cd N21 C29 166.4(3) . .
N61 Cd N21 C29 -37.6(3) . .
N51 Cd N21 C29 -101.8(3) 2 .
N51 Cd N21 C29 -15.8(4) . .
N61 Cd N21 C29 -137.5(3) 2 .
N1 Cd N21 C22 -101.6(3) . .
N31 Cd N21 C22 -163.5(3) . .
N11 Cd N21 C22 -38.9(3) . .
N61 Cd N21 C22 117.2(3) . .
N51 Cd N21 C22 53.0(3) 2 .
N51 Cd N21 C22 138.9(3) . .
N61 Cd N21 C22 17.3(4) 2 .
C19 N20 C22 N21 5.2(6) . .
C19 N20 C22 C23 -171.7(4) . .
C29 N21 C22 N20 -175.2(4) . .
Cd N21 C22 N20 26.5(5) . .
C29 N21 C22 C23 2.0(4) . .
Cd N21 C22 C23 -156.3(2) . .
N20 C22 C23 C28 178.1(3) . .
N21 C22 C23 C28 0.8(4) . .
N20 C22 C23 C24 0.8(7) . .
N21 C22 C23 C24 -176.6(4) . .
C28 C23 C24 C25 2.7(6) . .
C22 C23 C24 C25 179.7(4) . .
C28 C23 C24 C241 -174.8(4) . .
C22 C23 C24 C241 2.1(7) . .
C23 C24 C25 C26 0.2(6) . .
C241 C24 C25 C26 177.8(4) . .
C24 C25 C26 C27 -2.1(6) . .
C25 C26 C27 C28 0.9(6) . .
C25 C26 C27 C271 -178.8(4) . .
C24 C23 C28 C27 -4.1(6) . .
C22 C23 C28 C27 178.3(4) . .
C24 C23 C28 C29 174.6(4) . .
C22 C23 C28 C29 -3.0(4) . .
C26 C27 C28 C23 2.1(6) . .
C271 C27 C28 C23 -178.3(4) . .
C26 C27 C28 C29 -176.2(4) . .
C271 C27 C28 C29 3.5(7) . .
C22 N21 C29 N30 171.7(4) . .
Cd N21 C29 N30 -29.8(5) . .
C22 N21 C29 C28 -4.0(4) . .
Cd N21 C29 C28 154.5(2) . .
C23 C28 C29 N30 -171.5(3) . .
C27 C28 C29 N30 7.0(7) . .
C23 C28 C29 N21 4.4(4) . .
C27 C28 C29 N21 -177.1(4) . .
N21 C29 N30 C32 -5.2(6) . .
C28 C29 N30 C32 170.0(4) . .
N1 Cd N31 C39 40.7(3) . .
N11 Cd N31 C39 104.0(3) . .
N21 Cd N31 C39 166.1(3) . .
N61 Cd N31 C39 -100.4(3) . .
N51 Cd N31 C39 -136.2(3) 2 .
N51 Cd N31 C39 -36.9(3) . .
N61 Cd N31 C39 -15.0(4) 2 .
N1 Cd N31 C32 -166.8(3) . .
N11 Cd N31 C32 -103.4(3) . .
N21 Cd N31 C32 -41.4(3) . .
N61 Cd N31 C32 52.1(3) . .
N51 Cd N31 C32 16.3(3) 2 .
N51 Cd N31 C32 115.6(3) . .
N61 Cd N31 C32 137.5(3) 2 .
C29 N30 C32 N31 4.7(6) . .
C29 N30 C32 C33 -170.4(3) . .
C39 N31 C32 N30 -173.4(4) . .
Cd N31 C32 N30 30.4(5) . .
C39 N31 C32 C33 2.3(4) . .
Cd N31 C32 C33 -154.0(2) . .
N30 C32 C33 C34 -6.3(6) . .
N31 C32 C33 C34 177.8(4) . .
N30 C32 C33 C38 173.5(3) . .
N31 C32 C33 C38 -2.4(4) . .
C38 C33 C34 C35 1.9(5) . .
C32 C33 C34 C35 -178.4(4) . .
C38 C33 C34 C341 179.9(3) . .
C32 C33 C34 C341 -0.3(6) . .
C33 C34 C35 C36 -1.4(6) . .
C341 C34 C35 C36 -179.5(4) . .
C34 C35 C36 C37 -1.0(6) . .
C35 C36 C37 C38 2.8(6) . .
C35 C36 C37 C371 -175.8(4) . .
C36 C37 C38 C33 -2.3(5) . .
C371 C37 C38 C33 176.2(4) . .
C36 C37 C38 C39 176.0(4) . .
C371 C37 C38 C39 -5.6(7) . .
C34 C33 C38 C37 0.0(6) . .
C32 C33 C38 C37 -179.8(3) . .
C34 C33 C38 C39 -178.7(3) . .
C32 C33 C38 C39 1.5(4) . .
C32 N31 C39 N40 175.2(4) . .
Cd N31 C39 N40 -28.9(5) . .
C32 N31 C39 C38 -1.3(4) . .
Cd N31 C39 C38 154.6(2) . .
C37 C38 C39 N40 4.7(6) . .
C33 C38 C39 N40 -176.9(3) . .
C37 C38 C39 N31 -178.6(4) . .
C33 C38 C39 N31 -0.2(4) . .
N31 C39 N40 C2 -4.6(6) . .
C38 C39 N40 C2 171.5(3) . .
N1 C2 N40 C39 2.7(6) . .
C3 C2 N40 C39 -170.2(3) . .
C5 C4 C41 C42 8.7(5) . .
C3 C4 C41 C42 -170.3(4) . .
C4 C41 C42 C43 174.8(3) . .
C41 C42 C43 C44 -170.7(4) . .
C42 C43 C44 C45 -179.6(4) . .
C43 C44 C45 C46 179.1(4) . .
C6 C7 C71 C72 76.5(4) . .
C8 C7 C71 C72 -99.5(4) . .
C7 C71 C72 C73 60.9(4) . .
C71 C72 C73 C74 -172.8(3) . .
C72 C73 C74 C75 -52.3(5) . .
C73 C74 C75 C76 -62.2(5) . .
C15 C14 C141 C142 5.6(5) . .
C13 C14 C141 C142 -171.4(4) . .
C14 C141 C142 C143 174.7(4) . .
C141 C142 C143 C144 -172.5(4) . .
C142 C143 C144 C145 176.3(4) . .
C143 C144 C145 C146 -177.0(4) . .
C16 C17 C171 C172 -15.2(5) . .
C18 C17 C171 C172 164.7(4) . .
C17 C171 C172 C173 -174.8(4) . .
C171 C172 C173 C174 175.2(4) . .
C172 C173 C174 C175 -175.3(4) . .
C173 C174 C175 C176 67.0(6) . .
C25 C24 C241 C242 -3.1(6) . .
C23 C24 C241 C242 174.3(4) . .
C24 C241 C242 C243 79.7(4) . .
C241 C242 C243 C244 174.9(3) . .
C242 C243 C244 C245 177.4(3) . .
C243 C244 C245 C246 172.7(4) . .
C26 C27 C271 C272 -16.5(5) . .
C28 C27 C271 C272 163.9(4) . .
C27 C271 C272 C273 177.6(3) . .
C271 C272 C273 C274 -176.5(3) . .
C272 C273 C274 C275 -177.7(4) . .
C273 C274 C275 C276 -175.1(4) . .
C35 C34 C341 C342 -3.6(6) . .
C33 C34 C341 C342 178.5(3) . .
C34 C341 C342 C343 -74.2(5) . .
C341 C342 C343 C344 -173.3(3) . .
C342 C343 C344 C345 -166.0(4) . .
C343 C344 C345 C346 -50.4(6) . .
C36 C37 C371 C372 78.8(4) . .
C38 C37 C371 C372 -99.6(4) . .
C37 C371 C372 C373 -72.9(4) . .
C371 C372 C373 C374 -53.9(5) . .
C372 C373 C374 C375 -170.5(4) . .
C373 C374 C375 C376 -160.9(4) . .
N1 Cd N51 C59 -91.7(2) . .
N31 Cd N51 C59 -18.1(2) . .
N11 Cd N51 C59 -146.8(2) . .
N21 Cd N51 C59 36.2(4) . .
N61 Cd N51 C59 60.5(2) . .
N51 Cd N51 C59 118.3(3) 2 .
N61 Cd N51 C59 174.1(3) 2 .
N1 Cd N51 C52 35.7(2) . .
N31 Cd N51 C52 109.3(3) . .
N11 Cd N51 C52 -19.4(3) . .
N21 Cd N51 C52 163.6(2) . .
N61 Cd N51 C52 -172.1(3) . .
N51 Cd N51 C52 -114.3(3) 2 .
N61 Cd N51 C52 -58.5(2) 2 .
N1 Cd N51 Cd 150.03(9) . 2
N31 Cd N51 Cd -136.35(9) . 2
N11 Cd N51 Cd 94.97(14) . 2
N21 Cd N51 Cd -82.1(2) . 2
N61 Cd N51 Cd -57.73(9) . 2
N51 Cd N51 Cd 0.0 2 2
N61 Cd N51 Cd 55.85(9) 2 2
C59 N51 C52 N70 177.5(4) . 2
Cd N51 C52 N70 -50.1(4) 2 2
Cd N51 C52 N70 45.8(5) . 2
C59 N51 C52 C53 -1.9(4) . .
Cd N51 C52 C53 130.5(2) 2 .
Cd N51 C52 C53 -133.5(2) . .
N70 C52 C53 C58 -176.8(3) 2 .
N51 C52 C53 C58 2.6(4) . .
N70 C52 C53 C54 4.7(6) 2 .
N51 C52 C53 C54 -175.9(4) . .
C58 C53 C54 C55 0.8(5) . .
C52 C53 C54 C55 179.1(4) . .
C58 C53 C54 C541 -176.7(4) . .
C52 C53 C54 C541 1.5(6) . .
C53 C54 C55 C56 1.0(6) . .
C541 C54 C55 C56 178.5(4) . .
C54 C55 C56 C57 -0.6(6) . .
C55 C56 C57 C58 -1.5(6) . .
C55 C56 C57 C571 178.4(3) . .
C54 C53 C58 C57 -3.0(6) . .
C52 C53 C58 C57 178.4(3) . .
C54 C53 C58 C59 176.5(3) . .
C52 C53 C58 C59 -2.1(4) . .
C56 C57 C58 C53 3.2(5) . .
C571 C57 C58 C53 -176.7(4) . .
C56 C57 C58 C59 -176.2(4) . .
C571 C57 C58 C59 4.0(6) . .
C52 N51 C59 N60 179.8(4) . .
Cd N51 C59 N60 49.5(4) 2 .
Cd N51 C59 N60 -47.2(4) . .
C52 N51 C59 C58 0.5(4) . .
Cd N51 C59 C58 -129.8(3) 2 .
Cd N51 C59 C58 133.5(3) . .
C53 C58 C59 N60 -178.3(3) . .
C57 C58 C59 N60 1.2(6) . .
C53 C58 C59 N51 1.1(4) . .
C57 C58 C59 N51 -179.5(4) . .
N51 C59 N60 C62 -1.1(6) . .
C58 C59 N60 C62 178.1(3) . .
N1 Cd N61 C69 -149.0(2) . .
N31 Cd N61 C69 -92.7(3) . .
N11 Cd N61 C69 36.2(4) . .
N21 Cd N61 C69 -18.9(3) . .
N51 Cd N61 C69 60.5(2) 2 .
N51 Cd N61 C69 172.1(3) . .
N61 Cd N61 C69 117.4(3) 2 .
N1 Cd N61 C62 -20.8(3) . .
N31 Cd N61 C62 35.5(2) . .
N11 Cd N61 C62 164.4(2) . .
N21 Cd N61 C62 109.2(2) . .
N51 Cd N61 C62 -171.3(3) 2 .
N51 Cd N61 C62 -59.7(2) . .
N61 Cd N61 C62 -114.4(3) 2 .
N1 Cd N61 Cd 93.61(13) . 2
N31 Cd N61 Cd 149.90(10) . 2
N11 Cd N61 Cd -81.2(2) . 2
N21 Cd N61 Cd -136.36(9) . 2
N51 Cd N61 Cd -56.89(9) 2 2
N51 Cd N61 Cd 54.68(8) . 2
N61 Cd N61 Cd 0.0 2 2
C59 N60 C62 N61 2.7(6) . .
C59 N60 C62 C63 -178.2(3) . .
C69 N61 C62 N60 -179.9(4) . .
Cd N61 C62 N60 47.1(5) . .
Cd N61 C62 N60 -48.3(5) 2 .
C69 N61 C62 C63 0.9(4) . .
Cd N61 C62 C63 -132.1(3) . .
Cd N61 C62 C63 132.6(3) 2 .
N60 C62 C63 C64 1.5(7) . .
N61 C62 C63 C64 -179.3(4) . .
N60 C62 C63 C68 178.9(3) . .
N61 C62 C63 C68 -1.9(4) . .
C68 C63 C64 C65 3.4(5) . .
C62 C63 C64 C65 -179.6(4) . .
C68 C63 C64 C641 -175.4(4) . .
C62 C63 C64 C641 1.6(6) . .
C63 C64 C65 C66 -2.3(6) . .
C641 C64 C65 C66 176.5(4) . .
C64 C65 C66 C67 -1.0(6) . .
C65 C66 C67 C68 3.2(6) . .
C65 C66 C67 C671 -174.0(4) . .
C66 C67 C68 C63 -2.1(6) . .
C671 C67 C68 C63 175.1(4) . .
C66 C67 C68 C69 176.7(4) . .
C671 C67 C68 C69 -6.1(7) . .
C64 C63 C68 C67 -1.2(6) . .
C62 C63 C68 C67 -178.9(4) . .
C64 C63 C68 C69 179.7(3) . .
C62 C63 C68 C69 2.0(4) . .
C62 N61 C69 N70 -178.9(4) . .
Cd N61 C69 N70 -46.0(4) . .
Cd N61 C69 N70 51.0(4) 2 .
C62 N61 C69 C68 0.4(4) . .
Cd N61 C69 C68 133.3(3) . .
Cd N61 C69 C68 -129.8(3) 2 .
C67 C68 C69 N61 179.5(4) . .
C63 C68 C69 N61 -1.5(4) . .
C67 C68 C69 N70 -1.2(7) . .
C63 C68 C69 N70 177.7(3) . .
N61 C69 N70 C52 -1.5(6) . 2
C68 C69 N70 C52 179.3(3) . 2
C55 C54 C541 C542 -0.5(6) . .
C53 C54 C541 C542 176.8(4) . .
C54 C541 C542 C543 81.7(4) . .
C541 C542 C543 C544 -168.0(3) . .
C542 C543 C544 C545 75.6(4) . .
C543 C544 C545 C546 -179.9(4) . .
C56 C57 C571 C572 -10.6(5) . .
C58 C57 C571 C572 169.3(4) . .
C57 C571 C572 C573 -174.8(3) . .
C571 C572 C573 C574 178.2(4) . .
C572 C573 C574 C575 179.7(4) . .
C573 C574 C575 C576 -176.0(4) . .
C65 C64 C641 C642 -10.3(5) . .
C63 C64 C641 C642 168.4(3) . .
C64 C641 C642 C643 86.2(4) . .
C641 C642 C643 C644 -178.5(3) . .
C642 C643 C644 C645 -174.2(4) . .
C643 C644 C645 C646 176.2(4) . .
C66 C67 C671 C672 5.1(5) . .
C68 C67 C671 C672 -171.8(4) . .
C67 C671 C672 C673 176.9(3) . .
C671 C672 C673 C674 174.5(3) . .
C672 C673 C674 C675 -174.1(4) . .
C673 C674 C675 C676 171.8(4) . .
