#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:52:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179544 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/13/4501312.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_4501312
loop_
_publ_author_name
'Pachfule, Pradip'
'Banerjee, Rahul'
_publ_contact_author
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India


;
_publ_section_title
;
 Porous Nitrogen Rich Cadmium-Tetrazolate Based Metal Organic Framework
 (MOF) for H2and CO2Uptake
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5176
_journal_paper_doi               10.1021/cg201054f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C138 H92 Cd12 N115'
_chemical_formula_sum            'C138 H92 Cd12 N115'
_chemical_formula_weight         4710.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.3111(10)
_cell_length_b                   40.5399(11)
_cell_length_c                   20.3265(7)
_cell_measurement_reflns_used    19425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.34
_cell_volume                     28273.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57040
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.284
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.71(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         24761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0531
_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)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                19425
_reflns_number_total             24761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201054f_si_002.cif
_cod_data_source_block           Cd-4TP-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4501312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C1 C 0.2523(3) -0.0007(2) 0.9662(6) 0.046(3) Uani 1 1 d .
H1 H 0.2542 -0.0008 1.0119 0.055 Uiso 1 1 calc R
C2 C 0.2534(3) 0.2484(3) 0.8187(7) 0.046(3) Uani 1 1 d .
H2 H 0.2552 0.2484 0.7730 0.055 Uiso 1 1 calc R
C3 C 0.2534(2) -0.0290(2) 0.8630(5) 0.024(2) Uiso 1 1 d .
H3 H 0.2554 -0.0483 0.8386 0.029 Uiso 1 1 calc R
C4 C 0.0000 0.2796(3) 1.3027(6) 0.035(3) Uani 1 2 d S
H4 H 0.0000 0.2929 1.2655 0.042 Uiso 1 2 calc SR
C5 C 0.0000 -0.0448(3) 0.8061(7) 0.033(3) Uiso 1 2 d S
C6 C 0.0000 0.0025(3) 0.8748(6) 0.028(3) Uiso 1 2 d S
H6 H 0.0000 0.0161 0.8378 0.034 Uiso 1 2 calc SR
C7 C 0.0943(2) 0.0849(2) 1.0169(5) 0.027(2) Uani 1 1 d .
C8 C -0.0943(2) 0.1604(2) 1.2715(5) 0.0246(19) Uani 1 1 d .
C9 C 0.2520(2) -0.02949(18) 0.9336(4) 0.016(2) Uani 1 1 d .
C10 C 0.0000 -0.0504(3) 0.9241(6) 0.023(3) Uani 1 2 d S
H10 H 0.0000 -0.0733 0.9207 0.027 Uiso 1 2 calc SR
C11 C -0.1568(2) 0.1342(2) 1.3081(5) 0.030(2) Uani 1 1 d .
H11 H -0.1533 0.1167 1.2793 0.036 Uiso 1 1 calc R
C12 C 0.1544(3) 0.1128(2) 0.9776(5) 0.038(3) Uani 1 1 d .
H12 H 0.1497 0.1306 1.0054 0.046 Uiso 1 1 calc R
C13 C 0.2517(3) 0.2185(3) 0.8551(7) 0.044(3) Uani 1 1 d .
C14 C 0.1283(2) 0.0867(2) 0.9750(4) 0.0193(18) Uani 1 1 d .
C15 C 0.2501(3) 0.0285(3) 0.9348(7) 0.047(4) Uani 1 1 d .
H15 H 0.2478 0.0478 0.9592 0.056 Uiso 1 1 calc R
C16 C 0.4066(3) -0.1692(2) 0.7706(5) 0.033(2) Uani 1 1 d .
C17 C -0.1296(2) 0.1587(2) 1.3111(5) 0.029(2) Uani 1 1 d .
C18 C 0.0000 -0.0305(2) 0.8710(5) 0.015(2) Uani 1 2 d S
C19 C 0.1368(3) 0.0626(2) 0.9304(5) 0.035(2) Uani 1 1 d .
H19 H 0.1201 0.0446 0.9257 0.042 Uiso 1 1 calc R
C20 C -0.1895(3) 0.1354(2) 1.3478(5) 0.038(2) Uani 1 1 d .
H20 H -0.2073 0.1182 1.3453 0.045 Uiso 1 1 calc R
C21 C -0.1370(3) 0.1845(3) 1.3552(5) 0.043(3) Uani 1 1 d .
H21 H -0.1195 0.2019 1.3593 0.051 Uiso 1 1 calc R
C22 C 0.1587(2) 0.05739(18) 0.6817(4) 0.0203(18) Uani 1 1 d .
C23 C 0.1872(2) 0.1122(2) 0.9387(4) 0.025(2) Uani 1 1 d .
H23 H 0.2048 0.1296 0.9430 0.030 Uiso 1 1 calc R
C24 C 0.0914(3) 0.0388(2) 0.7057(5) 0.043(3) Uani 1 1 d .
H24 H 0.0939 0.0466 0.7485 0.052 Uiso 1 1 calc R
C25 C 0.3300(3) -0.1900(2) 0.8910(5) 0.036(2) Uani 1 1 d .
H25 H 0.3242 -0.2076 0.9186 0.043 Uiso 1 1 calc R
C26 C 0.3719(3) -0.1664(2) 0.8102(5) 0.039(3) Uani 1 1 d .
C27 C 0.1177(2) 0.2884(2) 1.1211(5) 0.031(2) Uani 1 1 d .
C28 C 0.3721(2) 0.0928(2) 0.9752(4) 0.030(2) Uani 1 1 d .
C29 C 0.0000 0.2922(3) 1.4842(6) 0.031(3) Uani 1 2 d S
C30 C 0.1225(2) 0.0421(2) 0.6602(4) 0.027(2) Uani 1 1 d .
C31 C 0.2524(3) 0.2773(2) 0.8542(5) 0.042(3) Uani 1 1 d .
H31 H 0.2523 0.2969 0.8303 0.050 Uiso 1 1 calc R
C32 C 0.1530(3) 0.3064(2) 1.1014(5) 0.036(2) Uani 1 1 d .
C33 C 0.3456(3) -0.1408(2) 0.8059(5) 0.038(2) Uani 1 1 d .
H33 H 0.3497 -0.1236 0.7764 0.046 Uiso 1 1 calc R
C34 C 0.2508(3) 0.2522(3) 0.9509(6) 0.039(3) Uani 1 1 d .
H34 H 0.2505 0.2528 0.9966 0.047 Uiso 1 1 calc R
C35 C 0.1698(3) 0.0645(2) 0.8925(5) 0.034(2) Uani 1 1 d .
H35 H 0.1746 0.0477 0.8624 0.041 Uiso 1 1 calc R
C36 C 0.4063(2) 0.0929(2) 1.0161(4) 0.0278(19) Uani 1 1 d .
C37 C 0.1153(3) 0.0317(2) 0.5988(4) 0.030(2) Uani 1 1 d .
H37 H 0.1339 0.0352 0.5663 0.036 Uiso 1 1 calc R
C38 C 0.3474(2) 0.0524(2) 0.6915(5) 0.029(2) Uani 1 1 d .
C39 C 0.0000 0.1968(2) 0.9865(5) 0.018(2) Uani 1 2 d S
C40 C 0.1583(2) -0.1882(2) 1.1043(5) 0.031(2) Uani 1 1 d .
C41 C 0.1213(3) -0.2044(3) 1.1231(5) 0.043(2) Uani 1 1 d .
C42 C 0.3127(3) 0.1154(2) 0.9360(4) 0.029(2) Uani 1 1 d .
H42 H 0.2942 0.1321 0.9387 0.035 Uiso 1 1 calc R
C43 C -0.1702(3) 0.1838(2) 1.3920(5) 0.038(3) Uani 1 1 d .
H43 H -0.1745 0.2012 1.4208 0.045 Uiso 1 1 calc R
C44 C 0.2522(2) 0.1874(2) 0.8192(6) 0.025(2) Uani 1 1 d .
C45 C 0.3642(3) 0.0662(2) 0.9349(5) 0.036(2) Uani 1 1 d .
H45 H 0.3815 0.0485 0.9334 0.044 Uiso 1 1 calc R
C46 C 0.1181(3) -0.2164(3) 1.1899(6) 0.053(3) Uani 1 1 d .
H46 H 0.1383 -0.2150 1.2202 0.063 Uiso 1 1 calc R
C47 C 0.25169(19) 0.0018(2) 0.8330(6) 0.023(2) Uani 1 1 d .
H47 H 0.2509 0.0033 0.7873 0.028 Uiso 1 1 calc R
C48 C 0.2538(2) -0.0617(2) 0.9637(6) 0.027(2) Uani 1 1 d .
C49 C 0.3829(3) 0.0330(2) 0.6774(5) 0.037(2) Uani 1 1 d .
C50 C 0.0543(3) 0.2679(3) 1.1012(6) 0.069(4) Uani 1 1 d .
H50 H 0.0336 0.2659 1.0720 0.083 Uiso 1 1 calc R
C51 C 0.1144(3) 0.2774(3) 1.1869(6) 0.057(3) Uani 1 1 d .
H51 H 0.1340 0.2805 1.2179 0.069 Uiso 1 1 calc R
C52 C 0.3994(3) 0.0351(3) 0.6160(7) 0.077(4) Uani 1 1 d .
H52 H 0.3889 0.0486 0.5835 0.093 Uiso 1 1 calc R
C53 C 0.0907(3) -0.2073(3) 1.0808(6) 0.066(4) Uani 1 1 d .
H53 H 0.0931 -0.1999 1.0376 0.080 Uiso 1 1 calc R
C54 C 0.3134(3) -0.1409(2) 0.8457(6) 0.049(3) Uani 1 1 d .
H54 H 0.2962 -0.1232 0.8426 0.058 Uiso 1 1 calc R
C55 C 0.4306(3) -0.0065(3) 0.7033(7) 0.079(4) Uani 1 1 d .
H55 H 0.4382 -0.0228 0.7327 0.094 Uiso 1 1 calc R
C56 C 0.0884(4) 0.2854(4) 1.0787(7) 0.079(4) Uani 1 1 d .
H56 H 0.0898 0.2942 1.0365 0.095 Uiso 1 1 calc R
C57 C 0.3310(3) 0.0656(2) 0.8971(5) 0.031(2) Uani 1 1 d .
H57 H 0.3264 0.0474 0.8703 0.037 Uiso 1 1 calc R
C58 C 0.0805(3) -0.2307(3) 1.2055(5) 0.049(3) Uani 1 1 d .
H58 H 0.0762 -0.2382 1.2481 0.059 Uiso 1 1 calc R
C59 C 0.0790(3) 0.2612(2) 1.2015(6) 0.051(3) Uani 1 1 d .
H59 H 0.0753 0.2545 1.2448 0.061 Uiso 1 1 calc R
C60 C 0.0812(2) 0.0160(2) 0.5823(4) 0.026(2) Uani 1 1 d .
H60 H 0.0780 0.0082 0.5396 0.031 Uiso 1 1 calc R
C61 C 0.0582(3) 0.0240(2) 0.6856(5) 0.046(3) Uani 1 1 d .
H61 H 0.0378 0.0223 0.7154 0.055 Uiso 1 1 calc R
C62 C 0.0000 0.2271(4) 1.3467(8) 0.053(4) Uani 1 2 d S
H62 H 0.0000 0.2042 1.3428 0.063 Uiso 1 2 calc SR
C63 C 0.0000 0.2070(3) 0.8024(7) 0.031(3) Uani 1 2 d S
H63 H 0.0000 0.1938 0.7650 0.038 Uiso 1 2 calc SR
C64 C 0.0000 0.0150(3) 0.9391(6) 0.028(3) Uiso 1 2 d S
H64 H 0.0000 0.0379 0.9439 0.033 Uiso 1 2 calc SR
C65 C 0.0000 0.2777(4) 1.4172(7) 0.042(3) Uani 1 2 d S
C66 C 0.0000 0.2093(3) 0.9204(7) 0.026(3) Uani 1 2 d S
C67 C 0.0000 0.2611(5) 0.8461(9) 0.065(5) Uiso 1 2 d S
H67 H 0.0000 0.2840 0.8431 0.079 Uiso 1 2 calc SR
C68 C 0.0000 0.2954(4) 1.3590(10) 0.061(5) Uani 1 2 d S
H68 H 0.0000 0.3183 1.3598 0.073 Uiso 1 2 calc SR
C69 C 0.0000 0.1922(3) 0.8599(8) 0.045(4) Uani 1 2 d S
H69 H 0.0000 0.1692 0.8607 0.054 Uiso 1 2 calc SR
C70 C 0.2505(2) 0.2217(2) 0.9213(5) 0.033(3) Uani 1 1 d .
H70 H 0.2495 0.2029 0.9475 0.039 Uiso 1 1 calc R
C71 C 0.0000 -0.0336(3) 0.9863(7) 0.039(3) Uani 1 2 d S
H71 H 0.0000 -0.0462 1.0246 0.046 Uiso 1 2 calc SR
C72 C 0.0565(3) -0.2211(3) 1.1017(6) 0.063(4) Uani 1 1 d .
H72 H 0.0357 -0.2216 1.0723 0.076 Uiso 1 1 calc R
C73 C 0.3998(3) 0.0136(3) 0.7195(6) 0.073(4) Uani 1 1 d .
H73 H 0.3907 0.0134 0.7626 0.087 Uiso 1 1 calc R
C76 C 0.3459(3) 0.1188(2) 0.9728(5) 0.041(3) Uani 1 1 d .
H76 H 0.3507 0.1382 0.9958 0.049 Uiso 1 1 calc R
C77 C 0.3635(3) -0.1916(3) 0.8554(5) 0.044(3) Uani 1 1 d .
H77 H 0.3806 -0.2092 0.8609 0.052 Uiso 1 1 calc R
C78 C 0.4329(4) 0.0160(3) 0.6045(7) 0.087(5) Uani 1 1 d .
H78 H 0.4441 0.0171 0.5629 0.105 Uiso 1 1 calc R
C79 C 0.0000 0.2431(5) 0.9089(12) 0.092(7) Uiso 1 2 d S
H79 H 0.0000 0.2563 0.9464 0.111 Uiso 1 2 calc SR
C80 C 0.0000 0.2416(6) 1.4088(13) 0.097(7) Uiso 1 2 d S
H80 H 0.0000 0.2281 1.4459 0.116 Uiso 1 2 calc SR
Cd1 Cd 0.0000 0.023295(19) 1.09639(4) 0.01706(18) Uani 1 2 d S
Cd2 Cd 0.0000 0.12166(2) 1.14474(5) 0.01617(14) Uani 1 2 d S
Cd3 Cd 0.0000 0.220306(19) 1.19217(4) 0.01812(19) Uani 1 2 d S
Cd4 Cd 0.250921(14) 0.082232(14) 0.82448(3) 0.01574(15) Uani 1 1 d .
Cd5 Cd 0.251771(15) -0.167924(15) 0.96294(3) 0.01496(15) Uani 1 1 d .
Cd6 Cd 0.0000 0.267979(19) 0.69231(4) 0.01881(17) Uani 1 2 d S
Cd7 Cd 0.256186(12) -0.123478(15) 1.14364(4) 0.01818(11) Uani 1 1 d .
Cd8 Cd 0.5000 0.132457(18) 1.14183(5) 0.02355(19) Uani 1 2 d S
Cd9 Cd 0.5000 0.03812(2) 1.11562(5) 0.0265(2) Uani 1 2 d S
N1 N 0.3050(2) -0.16484(17) 0.8890(4) 0.0271(18) Uani 1 1 d .
N2 N 0.4283(2) -0.19821(19) 0.7671(4) 0.041(2) Uani 1 1 d .
N3 N 0.45580(19) -0.19135(17) 0.7247(4) 0.0286(16) Uani 1 1 d .
N4 N 0.45349(19) -0.16008(18) 0.7061(4) 0.0288(17) Uani 1 1 d .
N5 N 0.4222(2) -0.14584(17) 0.7325(4) 0.0309(17) Uani 1 1 d .
N6 N 0.1748(2) -0.19327(19) 1.0460(4) 0.0370(19) Uani 1 1 d .
N7 N 0.2067(2) -0.17487(17) 1.0496(4) 0.0272(17) Uani 1 1 d .
N8 N 0.2091(2) -0.15969(18) 1.1051(4) 0.0317(18) Uani 1 1 d .
N9 N 0.1784(2) -0.16878(16) 1.1430(4) 0.0339(18) Uani 1 1 d .
N10 N 0.2558(2) -0.11272(18) 0.9827(4) 0.0262(18) Uani 1 1 d .
N11 N 0.25651(19) -0.09624(18) 1.0397(4) 0.0229(16) Uani 1 1 d .
N12 N 0.2548(2) -0.06520(16) 1.0322(4) 0.0257(19) Uani 1 1 d .
N13 N 0.2548(2) -0.09144(19) 0.9347(4) 0.029(2) Uani 1 1 d .
N14 N 0.25105(19) 0.03020(15) 0.8703(5) 0.024(2) Uani 1 1 d .
N15 N 0.4541(2) 0.07457(17) 1.0710(4) 0.0313(19) Uani 1 1 d .
N16 N 0.45248(19) 0.10607(17) 1.0806(4) 0.0322(18) Uani 1 1 d .
N17 N 0.42150(19) 0.11841(17) 1.0463(4) 0.0312(17) Uani 1 1 d .
N18 N 0.4254(2) 0.06478(18) 1.0307(4) 0.037(2) Uani 1 1 d .
N19 N 0.44952(18) -0.00331(16) 0.6479(4) 0.0365(19) Uani 1 1 d .
N20 N 0.3258(2) 0.04826(16) 0.7461(4) 0.0254(16) Uani 1 1 d .
N21 N 0.29824(19) 0.07075(16) 0.7413(3) 0.0218(15) Uani 1 1 d .
N22 N 0.30153(18) 0.08669(15) 0.6844(3) 0.0204(15) Uani 1 1 d .
N23 N 0.3321(2) 0.07526(16) 0.6532(4) 0.0298(18) Uani 1 1 d .
N24 N 0.3050(2) 0.09038(17) 0.8973(4) 0.0287(18) Uani 1 1 d .
N25 N 0.2060(2) 0.07307(16) 0.7384(3) 0.0246(16) Uani 1 1 d .
N26 N 0.1745(2) 0.05374(18) 0.7401(4) 0.0312(18) Uani 1 1 d .
N27 N 0.20906(19) 0.08632(14) 0.6785(3) 0.0199(15) Uani 1 1 d .
N28 N 0.17985(18) 0.07697(15) 0.6426(4) 0.0242(15) Uani 1 1 d .
N29 N 0.05317(18) 0.01158(16) 0.6248(4) 0.0267(17) Uani 1 1 d .
N30 N 0.1955(2) 0.08925(17) 0.8966(4) 0.0275(18) Uani 1 1 d .
N31 N 0.07429(19) 0.05703(15) 1.0224(4) 0.0251(17) Uani 1 1 d .
N32 N 0.04505(19) 0.06418(16) 1.0630(4) 0.0238(16) Uani 1 1 d .
N33 N 0.04802(19) 0.09451(17) 1.0825(4) 0.0242(16) Uani 1 1 d .
N34 N 0.0783(2) 0.10890(17) 1.0517(4) 0.0271(17) Uani 1 1 d .
N35 N 0.0000 -0.0264(2) 0.7484(5) 0.032(3) Uani 1 2 d S
N36 N 0.0000 -0.0783(2) 0.7867(6) 0.033(3) Uani 1 2 d S
N37 N 0.0000 0.0466(2) 1.1986(5) 0.024(2) Uiso 1 2 d S
N38 N 0.0000 0.0775(3) 1.2242(6) 0.045(3) Uani 1 2 d S
N39 N 0.0000 0.16834(17) 1.0679(4) 0.0084(16) Uiso 1 2 d S
N40 N 0.0000 0.1957(2) 1.0857(5) 0.031(2) Uani 1 2 d S
N41 N 0.0000 0.2154(2) 1.0361(5) 0.028(2) Uani 1 2 d S
N42 N 0.0000 0.1654(2) 0.9993(5) 0.023(2) Uani 1 2 d S
N43 N 0.0000 0.2410(2) 0.7935(5) 0.020(2) Uiso 1 2 d S
N44 N 0.25136(14) 0.13675(14) 0.8002(4) 0.0096(14) Uani 1 1 d .
N45 N 0.25350(17) 0.15210(16) 0.7447(4) 0.0199(16) Uani 1 1 d .
N46 N 0.2546(2) 0.18398(19) 0.7559(5) 0.035(2) Uani 1 1 d .
N47 N 0.25028(15) 0.15937(17) 0.8494(4) 0.0159(17) Uani 1 1 d .
N48 N 0.2513(2) 0.2800(2) 0.9205(5) 0.030(2) Uani 1 1 d .
N49 N -0.07912(19) 0.13519(16) 1.2352(4) 0.0247(16) Uani 1 1 d .
N50 N -0.04758(17) 0.14831(15) 1.2082(3) 0.0185(15) Uani 1 1 d .
N51 N -0.04511(18) 0.18041(16) 1.2246(3) 0.0185(15) Uani 1 1 d .
N52 N -0.07341(19) 0.18787(17) 1.2650(4) 0.0273(17) Uani 1 1 d .
N53 N -0.1967(2) 0.16013(19) 1.3897(3) 0.0274(17) Uani 1 1 d .
N54 N 0.1709(2) 0.30268(18) 1.0447(4) 0.0359(19) Uani 1 1 d .
N55 N 0.2013(2) 0.32312(16) 1.0476(4) 0.0256(17) Uani 1 1 d .
N56 N 0.2000(2) 0.33918(17) 1.1018(4) 0.0279(17) Uani 1 1 d .
N57 N 0.1700(2) 0.32882(16) 1.1391(4) 0.0332(18) Uani 1 1 d .
N58 N 0.0000 0.24671(18) 1.2906(5) 0.0169(19) Uani 1 2 d S
N59 N 0.0000 0.2708(3) 1.5364(5) 0.040(3) Uani 1 2 d S
N60 N 0.0000 0.3218(2) 1.5022(5) 0.030(2) Uani 1 2 d S
N61 N 0.0000 0.2930(2) 1.5878(6) 0.040(3) Uani 1 2 d S
N62 N 0.0000 0.32548(18) 1.5665(4) 0.0101(17) Uiso 1 2 d S
N63 N 0.0509(2) -0.2335(2) 1.1605(4) 0.0370(19) Uani 1 1 d .
N65 N 0.0000 -0.0023(3) 0.9918(6) 0.035(3) Uani 1 2 d S
N66 N 0.0503(2) 0.25464(18) 1.1591(4) 0.0324(18) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
C9 C1 C15 121.9(12) . .
C9 C1 H1 119.0 . .
C15 C1 H1 119.0 . .
C31 C2 C13 116.9(12) . .
C31 C2 H2 121.6 . .
C13 C2 H2 121.6 . .
C47 C3 C9 116.6(9) . .
C47 C3 H3 121.7 . .
C9 C3 H3 121.7 . .
C68 C4 N58 129.8(13) . .
C68 C4 H4 115.1 . .
N58 C4 H4 115.1 . .
N35 C5 N36 106.3(11) . .
N35 C5 C18 123.9(11) . .
N36 C5 C18 129.8(11) . .
C18 C6 C64 114.5(11) . .
C18 C6 H6 122.8 . .
C64 C6 H6 122.8 . .
N34 C7 N31 111.6(7) . .
N34 C7 C14 127.7(7) . .
N31 C7 C14 120.7(8) . .
N52 C8 N49 111.6(7) . .
N52 C8 C17 123.0(7) . .
N49 C8 C17 125.4(7) . .
C1 C9 C3 118.8(8) . .
C1 C9 C48 125.3(10) . .
C3 C9 C48 115.7(8) . .
C18 C10 C71 115.0(11) . .
C18 C10 H10 122.5 . .
C71 C10 H10 122.5 . .
C17 C11 C20 120.3(9) . .
C17 C11 H11 119.9 . .
C20 C11 H11 119.9 . .
C23 C12 C14 119.6(8) . .
C23 C12 H12 120.2 . .
C14 C12 H12 120.2 . .
C70 C13 C2 115.8(11) . .
C70 C13 C44 125.7(11) . .
C2 C13 C44 118.5(12) . .
C19 C14 C12 115.7(7) . .
C19 C14 C7 121.8(8) . .
C12 C14 C7 122.5(8) . .
N14 C15 C1 121.3(10) . .
N14 C15 H15 119.3 . .
C1 C15 H15 119.3 . .
N5 C16 N2 110.8(8) . .
N5 C16 C26 126.8(8) . .
N2 C16 C26 122.4(8) . .
C11 C17 C21 116.6(8) . .
C11 C17 C8 125.5(8) . .
C21 C17 C8 117.9(8) . .
C6 C18 C10 123.4(11) . .
C6 C18 C5 117.0(11) . .
C10 C18 C5 119.6(10) . .
C14 C19 C35 120.6(8) . .
C14 C19 H19 119.7 . .
C35 C19 H19 119.7 . .
N53 C20 C11 123.2(9) . .
N53 C20 H20 118.4 . .
C11 C20 H20 118.4 . .
C43 C21 C17 119.2(9) . .
C43 C21 H21 120.4 . .
C17 C21 H21 120.4 . .
N26 C22 N28 112.4(7) . .
N26 C22 C30 125.1(7) . .
N28 C22 C30 122.5(7) . .
N30 C23 C12 124.8(8) . .
N30 C23 H23 117.6 . .
C12 C23 H23 117.6 . .
C61 C24 C30 118.6(10) . .
C61 C24 H24 120.7 . .
C30 C24 H24 120.7 . .
N1 C25 C77 124.4(9) . .
N1 C25 H25 117.8 . .
C77 C25 H25 117.8 . .
C33 C26 C77 117.1(8) . .
C33 C26 C16 124.4(9) . .
C77 C26 C16 118.5(8) . .
C56 C27 C51 121.6(10) . .
C56 C27 C32 119.4(10) . .
C51 C27 C32 118.7(9) . .
C45 C28 C76 116.4(8) . .
C45 C28 C36 120.4(8) . .
C76 C28 C36 123.2(8) . .
N60 C29 N59 112.3(11) . .
N60 C29 C65 130.3(12) . .
N59 C29 C65 117.4(12) . .
C37 C30 C24 116.0(8) . .
C37 C30 C22 124.8(8) . .
C24 C30 C22 119.1(8) . .
N48 C31 C2 126.2(10) . .
N48 C31 H31 116.9 . .
C2 C31 H31 116.9 . .
N54 C32 N57 112.4(8) . .
N54 C32 C27 124.6(9) . .
N57 C32 C27 123.0(9) . .
C54 C33 C26 119.2(9) . .
C54 C33 H33 120.4 . .
C26 C33 H33 120.4 . .
N48 C34 C70 125.4(12) . .
N48 C34 H34 117.3 . .
C70 C34 H34 117.3 . .
N30 C35 C19 123.5(8) . .
N30 C35 H35 118.2 . .
C19 C35 H35 118.2 . .
N17 C36 N18 111.8(8) . .
N17 C36 C28 126.7(8) . .
N18 C36 C28 121.3(8) . .
C30 C37 C60 122.0(8) . .
C30 C37 H37 119.0 . .
C60 C37 H37 119.0 . .
N23 C38 N20 110.9(7) . .
N23 C38 C49 126.0(9) . .
N20 C38 C49 123.2(8) . .
N41 C39 N42 115.2(10) . .
N41 C39 C66 122.6(10) . .
N42 C39 C66 122.2(10) . .
N9 C40 N6 113.9(8) . .
N9 C40 C41 124.4(9) . .
N6 C40 C41 121.6(9) . .
C53 C41 C46 120.4(9) . .
C53 C41 C40 122.5(10) . .
C46 C41 C40 117.1(9) . .
N24 C42 C76 125.0(8) . .
N24 C42 H42 117.5 . .
C76 C42 H42 117.5 . .
N53 C43 C21 124.7(9) . .
N53 C43 H43 117.6 . .
C21 C43 H43 117.6 . .
N47 C44 N46 112.4(9) . .
N47 C44 C13 121.5(11) . .
N46 C44 C13 126.1(10) . .
C57 C45 C28 120.6(8) . .
C57 C45 H45 119.7 . .
C28 C45 H45 119.7 . .
C41 C46 C58 114.0(10) . .
C41 C46 H46 123.0 . .
C58 C46 H46 123.0 . .
N14 C47 C3 120.6(10) . .
N14 C47 H47 119.7 . .
C3 C47 H47 119.7 . .
N13 C48 N12 110.2(8) . .
N13 C48 C9 128.9(10) . .
N12 C48 C9 120.9(9) . .
C73 C49 C52 116.9(9) . .
C73 C49 C38 124.3(10) . .
C52 C49 C38 118.8(9) . .
N66 C50 C56 125.3(10) . .
N66 C50 H50 117.3 . .
C56 C50 H50 117.3 . .
C59 C51 C27 114.5(10) . .
C59 C51 H51 122.8 . .
C27 C51 H51 122.8 . .
C49 C52 C78 116.9(10) . .
C49 C52 H52 121.5 . .
C78 C52 H52 121.5 . .
C41 C53 C72 120.0(11) . .
C41 C53 H53 120.0 . .
C72 C53 H53 120.0 . .
N1 C54 C33 124.2(9) . .
N1 C54 H54 117.9 . .
C33 C54 H54 117.9 . .
N19 C55 C73 122.1(11) . .
N19 C55 H55 119.0 . .
C73 C55 H55 119.0 . .
C27 C56 C50 116.8(11) . .
C27 C56 H56 121.6 . .
C50 C56 H56 121.6 . .
N24 C57 C45 122.4(9) . .
N24 C57 H57 118.8 . .
C45 C57 H57 118.8 . .
N63 C58 C46 123.1(10) . .
N63 C58 H58 118.5 . .
C46 C58 H58 118.5 . .
N66 C59 C51 126.3(10) . .
N66 C59 H59 116.9 . .
C51 C59 H59 116.9 . .
N29 C60 C37 122.0(8) . .
N29 C60 H60 119.0 . .
C37 C60 H60 119.0 . .
N29 C61 C24 123.5(9) . .
N29 C61 H61 118.2 . .
C24 C61 H61 118.2 . .
C80 C62 N58 120.2(15) . .
C80 C62 H62 119.9 . .
N58 C62 H62 119.9 . .
C69 C63 N43 124.8(13) . .
C69 C63 H63 117.6 . .
N43 C63 H63 117.6 . .
N65 C64 C6 125.6(13) . .
N65 C64 H64 117.2 . .
C6 C64 H64 117.2 . .
C68 C65 C80 114.6(15) . .
C68 C65 C29 125.4(13) . .
C80 C65 C29 120.0(14) . .
C79 C66 C69 109.7(14) . .
C79 C66 C39 120.2(15) . .
C69 C66 C39 130.0(10) . .
N43 C67 C79 112.8(16) . .
N43 C67 H67 123.6 . .
C79 C67 H67 123.6 . .
C4 C68 C65 119.4(14) . .
C4 C68 H68 120.3 . .
C65 C68 H68 120.3 . .
C63 C69 C66 123.3(12) . .
C63 C69 H69 118.4 . .
C66 C69 H69 118.4 . .
C13 C70 C34 121.5(10) . .
C13 C70 H70 119.3 . .
C34 C70 H70 119.3 . .
N65 C71 C10 123.2(12) . .
N65 C71 H71 118.4 . .
C10 C71 H71 118.4 . .
N63 C72 C53 124.5(10) . .
N63 C72 H72 117.8 . .
C53 C72 H72 117.8 . .
C49 C73 C55 123.0(12) . .
C49 C73 H73 118.5 . .
C55 C73 H73 118.5 . .
C42 C76 C28 118.9(8) . .
C42 C76 H76 120.6 . .
C28 C76 H76 120.6 . .
C25 C77 C26 119.1(9) . .
C25 C77 H77 120.4 . .
C26 C77 H77 120.4 . .
N19 C78 C52 125.0(11) . .
N19 C78 H78 117.5 . .
C52 C78 H78 117.5 . .
C66 C79 C67 129(2) . .
C66 C79 H79 115.3 . .
C67 C79 H79 115.3 . .
C62 C80 C65 122(2) . .
C62 C80 H80 119.2 . .
C65 C80 H80 119.2 . .
N37 Cd1 N65 178.4(4) . .
N37 Cd1 N32 88.4(2) . 3
N65 Cd1 N32 92.8(3) . 3
N37 Cd1 N32 88.3(2) . .
N65 Cd1 N32 92.8(3) . .
N32 Cd1 N32 81.6(3) 3 .
N37 Cd1 N29 91.4(2) . 2
N65 Cd1 N29 87.6(3) . 2
N32 Cd1 N29 89.1(2) 3 2
N32 Cd1 N29 170.7(2) . 2
N37 Cd1 N29 91.4(2) . 4
N65 Cd1 N29 87.6(3) . 4
N32 Cd1 N29 170.7(2) 3 4
N32 Cd1 N29 89.1(2) . 4
N29 Cd1 N29 100.1(3) 2 4
N50 Cd2 N50 88.3(3) . 3
N50 Cd2 N33 179.2(3) . .
N50 Cd2 N33 91.37(18) 3 .
N50 Cd2 N33 91.38(18) . 3
N50 Cd2 N33 179.2(3) 3 3
N33 Cd2 N33 89.0(3) . 3
N50 Cd2 N38 88.5(3) . .
N50 Cd2 N38 88.5(3) 3 .
N33 Cd2 N38 90.7(3) . .
N33 Cd2 N38 90.7(3) 3 .
N50 Cd2 N39 89.7(2) . .
N50 Cd2 N39 89.7(2) 3 .
N33 Cd2 N39 91.0(2) . .
N33 Cd2 N39 91.0(2) 3 .
N38 Cd2 N39 177.5(4) . .
N58 Cd3 N66 88.4(2) . .
N58 Cd3 N66 88.4(2) . 3
N66 Cd3 N66 96.3(4) . 3
N58 Cd3 N51 94.4(2) . .
N66 Cd3 N51 172.9(2) . .
N66 Cd3 N51 90.3(2) 3 .
N58 Cd3 N51 94.5(2) . 3
N66 Cd3 N51 90.3(2) . 3
N66 Cd3 N51 172.9(2) 3 3
N51 Cd3 N51 83.1(3) . 3
N58 Cd3 N40 176.6(3) . .
N66 Cd3 N40 89.3(3) . .
N66 Cd3 N40 89.3(3) 3 .
N51 Cd3 N40 88.1(2) . .
N51 Cd3 N40 88.1(2) 3 .
N44 Cd4 N14 168.8(3) . .
N44 Cd4 N25 89.8(2) . .
N14 Cd4 N25 99.0(3) . .
N44 Cd4 N21 91.8(2) . .
N14 Cd4 N21 96.1(3) . .
N25 Cd4 N21 83.6(3) . .
N44 Cd4 N24 89.7(2) . .
N14 Cd4 N24 82.8(3) . .
N25 Cd4 N24 170.0(3) . .
N21 Cd4 N24 86.4(2) . .
N44 Cd4 N30 91.3(2) . .
N14 Cd4 N30 82.2(2) . .
N25 Cd4 N30 87.4(3) . .
N21 Cd4 N30 170.5(2) . .
N24 Cd4 N30 102.6(3) . .
N10 Cd5 N48 168.0(3) . 7_545
N10 Cd5 N7 91.4(3) . .
N48 Cd5 N7 98.1(3) 7_545 .
N10 Cd5 N1 90.8(3) . .
N48 Cd5 N1 81.1(3) 7_545 .
N7 Cd5 N1 170.0(2) . .
N10 Cd5 N55 88.9(2) . 7_545
N48 Cd5 N55 99.4(3) 7_545 7_545
N7 Cd5 N55 83.4(3) . 7_545
N1 Cd5 N55 86.9(2) . 7_545
N10 Cd5 N53 91.6(3) . 2_554
N48 Cd5 N53 81.5(3) 7_545 2_554
N7 Cd5 N53 87.9(2) . 2_554
N1 Cd5 N53 101.8(3) . 2_554
N55 Cd5 N53 171.3(2) 7_545 2_554
N63 Cd6 N63 97.2(4) 2_554 4_554
N63 Cd6 N43 87.9(2) 2_554 .
N63 Cd6 N43 87.9(2) 4_554 .
N63 Cd6 N3 90.8(3) 2_554 5_455
N63 Cd6 N3 171.6(3) 4_554 5_455
N43 Cd6 N3 94.7(2) . 5_455
N63 Cd6 N3 171.6(3) 2_554 7
N63 Cd6 N3 90.8(3) 4_554 7
N43 Cd6 N3 94.7(2) . 7
N3 Cd6 N3 81.0(3) 5_455 7
N63 Cd6 N61 90.4(2) 2_554 1_554
N63 Cd6 N61 90.4(2) 4_554 1_554
N43 Cd6 N61 177.5(3) . 1_554
N3 Cd6 N61 87.2(2) 5_455 1_554
N3 Cd6 N61 87.1(2) 7 1_554
N56 Cd7 N22 96.78(19) 7_545 4
N56 Cd7 N8 85.0(3) 7_545 .
N22 Cd7 N8 178.1(3) 4 .
N56 Cd7 N27 175.5(3) 7_545 4
N22 Cd7 N27 86.6(2) 4 4
N8 Cd7 N27 91.7(2) . 4
N56 Cd7 N45 91.4(2) 7_545 4
N22 Cd7 N45 91.8(2) 4 4
N8 Cd7 N45 87.5(2) . 4
N27 Cd7 N45 91.5(2) 4 4
N56 Cd7 N11 88.5(3) 7_545 .
N22 Cd7 N11 90.9(2) 4 .
N8 Cd7 N11 89.8(2) . .
N27 Cd7 N11 88.5(2) 4 .
N45 Cd7 N11 177.3(2) 4 .
N62 Cd8 N16 89.1(2) 6_554 3_655
N62 Cd8 N16 89.1(2) 6_554 .
N16 Cd8 N16 89.6(4) 3_655 .
N62 Cd8 N4 91.0(2) 6_554 4
N16 Cd8 N4 178.0(3) 3_655 4
N16 Cd8 N4 92.3(3) . 4
N62 Cd8 N4 91.0(2) 6_554 2_655
N16 Cd8 N4 92.3(3) 3_655 2_655
N16 Cd8 N4 178.0(3) . 2_655
N4 Cd8 N4 85.7(4) 4 2_655
N19 Cd9 N19 96.1(3) 2_655 4
N19 Cd9 N15 172.6(3) 2_655 .
N19 Cd9 N15 89.5(2) 4 .
N19 Cd9 N15 89.5(2) 2_655 3_655
N19 Cd9 N15 172.6(3) 4 3_655
N15 Cd9 N15 84.5(4) . 3_655
C25 N1 C54 115.8(8) . .
C25 N1 Cd5 115.9(6) . .
C54 N1 Cd5 128.3(6) . .
N3 N2 C16 103.9(7) . .
N2 N3 N4 110.4(6) . .
N2 N3 Cd6 120.3(5) . 5_545
N4 N3 Cd6 129.3(5) . 5_545
N3 N4 N5 110.4(6) . .
N3 N4 Cd8 125.1(5) . 2_654
N5 N4 Cd8 124.4(5) . 2_654
N4 N5 C16 104.4(7) . .
N7 N6 C40 102.4(8) . .
N8 N7 N6 111.7(7) . .
N8 N7 Cd5 123.7(5) . .
N6 N7 Cd5 124.5(6) . .
N7 N8 N9 108.6(7) . .
N7 N8 Cd7 130.1(5) . .
N9 N8 Cd7 121.4(5) . .
C40 N9 N8 103.3(8) . .
N13 N10 N11 108.5(7) . .
N13 N10 Cd5 121.1(6) . .
N11 N10 Cd5 130.2(5) . .
N12 N11 N10 113.0(7) . .
N12 N11 Cd7 124.4(6) . .
N10 N11 Cd7 122.4(5) . .
N11 N12 C48 102.7(7) . .
N10 N13 C48 105.4(8) . .
C15 N14 C47 120.4(8) . .
C15 N14 Cd4 116.9(6) . .
C47 N14 Cd4 122.7(7) . .
N16 N15 N18 110.7(7) . .
N16 N15 Cd9 126.4(5) . .
N18 N15 Cd9 122.9(5) . .
N15 N16 N17 108.5(7) . .
N15 N16 Cd8 120.5(5) . .
N17 N16 Cd8 130.8(5) . .
C36 N17 N16 105.0(7) . .
N15 N18 C36 103.9(7) . .
C55 N19 C78 115.0(8) . .
C55 N19 Cd9 123.6(7) . 2_654
C78 N19 Cd9 119.8(7) . 2_654
N21 N20 C38 104.4(6) . .
N20 N21 N22 109.9(6) . .
N20 N21 Cd4 124.8(5) . .
N22 N21 Cd4 125.3(5) . .
N23 N22 N21 108.5(6) . .
N23 N22 Cd7 126.4(5) . 4_554
N21 N22 Cd7 124.7(5) . 4_554
N22 N23 C38 106.3(7) . .
C42 N24 C57 116.5(8) . .
C42 N24 Cd4 129.3(6) . .
C57 N24 Cd4 114.2(6) . .
N27 N25 N26 108.8(6) . .
N27 N25 Cd4 124.2(5) . .
N26 N25 Cd4 127.0(5) . .
C22 N26 N25 104.1(7) . .
N28 N27 N25 109.6(6) . .
N28 N27 Cd7 123.9(5) . 4_554
N25 N27 Cd7 126.4(5) . 4_554
N27 N28 C22 105.0(7) . .
C60 N29 C61 117.5(7) . .
C60 N29 Cd1 119.0(6) . 2_554
C61 N29 Cd1 123.0(6) . 2_554
C23 N30 C35 115.8(8) . .
C23 N30 Cd4 131.1(6) . .
C35 N30 Cd4 113.1(6) . .
C7 N31 N32 104.9(7) . .
N33 N32 N31 109.7(6) . .
N33 N32 Cd1 129.0(5) . .
N31 N32 Cd1 121.2(5) . .
N32 N33 N34 109.3(7) . .
N32 N33 Cd2 123.6(5) . .
N34 N33 Cd2 126.1(5) . .
C7 N34 N33 104.4(7) . .
N37 N35 C5 108.6(10) 2_554 .
N38 N36 C5 104.6(11) 2_554 .
N35 N37 N38 106.4(10) 2 .
N35 N37 Cd1 116.6(7) 2 .
N38 N37 Cd1 137.0(8) . .
N36 N38 N37 114.1(11) 2 .
N36 N38 Cd2 130.5(10) 2 .
N37 N38 Cd2 115.4(9) . .
N40 N39 N42 113.0(8) . .
N40 N39 Cd2 122.3(7) . .
N42 N39 Cd2 124.7(6) . .
N39 N40 N41 110.3(10) . .
N39 N40 Cd3 132.9(8) . .
N41 N40 Cd3 116.8(7) . .
C39 N41 N40 104.8(9) . .
C39 N42 N39 96.8(8) . .
C67 N43 C63 119.9(12) . .
C67 N43 Cd6 114.6(9) . .
C63 N43 Cd6 125.6(8) . .
N45 N44 N47 108.6(6) . .
N45 N44 Cd4 131.5(5) . .
N47 N44 Cd4 119.9(5) . .
N44 N45 N46 109.0(8) . .
N44 N45 Cd7 121.7(5) . 4_554
N46 N45 Cd7 129.3(6) . 4_554
C44 N46 N45 105.9(8) . .
C44 N47 N44 104.1(8) . .
C34 N48 C31 114.2(9) . .
C34 N48 Cd5 128.9(8) . 7
C31 N48 Cd5 116.8(7) . 7
N50 N49 C8 103.6(6) . .
N49 N50 N51 109.7(6) . .
N49 N50 Cd2 127.7(5) . .
N51 N50 Cd2 122.5(4) . .
N52 N51 N50 109.4(6) . .
N52 N51 Cd3 120.7(5) . .
N50 N51 Cd3 129.9(5) . .
N51 N52 C8 105.6(7) . .
C43 N53 C20 116.0(8) . .
C43 N53 Cd5 114.8(6) . 2
C20 N53 Cd5 129.2(6) . 2
C32 N54 N55 104.8(8) . .
N56 N55 N54 109.1(7) . .
N56 N55 Cd5 124.5(5) . 7
N54 N55 Cd5 126.2(6) . 7
N55 N56 N57 110.7(7) . .
N55 N56 Cd7 129.2(5) . 7
N57 N56 Cd7 119.8(5) . 7
C32 N57 N56 102.9(8) . .
C4 N58 C62 114.4(10) . .
C4 N58 Cd3 128.6(7) . .
C62 N58 Cd3 117.0(7) . .
C29 N59 N61 100.0(10) . .
C29 N60 N62 113.4(10) . .
N59 N61 N62 112.6(10) . .
N59 N61 Cd6 113.6(7) . 1_556
N62 N61 Cd6 133.8(7) . 1_556
N60 N62 N61 101.8(8) . .
N60 N62 Cd8 138.4(7) . 6
N61 N62 Cd8 119.8(7) . 6
C72 N63 C58 118.0(8) . .
C72 N63 Cd6 126.4(6) . 2
C58 N63 Cd6 114.8(6) . 2
C71 N65 C64 118.3(12) . .
C71 N65 Cd1 121.0(9) . .
C64 N65 Cd1 120.8(9) . .
C50 N66 C59 114.9(8) . .
C50 N66 Cd3 126.2(6) . .
C59 N66 Cd3 118.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.344(13) .
C1 C15 1.346(15) .
C1 H1 0.9300 .
C2 C31 1.380(14) .
C2 C13 1.421(16) .
C2 H2 0.9300 .
C3 C47 1.392(13) .
C3 C9 1.437(15) .
C3 H3 0.9300 .
C4 C68 1.31(2) .
C4 N58 1.354(15) .
C4 H4 0.9300 .
C5 N35 1.390(16) .
C5 N36 1.415(16) .
C5 C18 1.441(17) .
C6 C18 1.343(15) .
C6 C64 1.402(18) .
C6 H6 0.9300 .
C7 N34 1.322(11) .
C7 N31 1.325(10) .
C7 C14 1.446(11) .
C8 N52 1.330(10) .
C8 N49 1.365(11) .
C8 C17 1.455(12) .
C9 C48 1.443(11) .
C10 C18 1.346(15) .
C10 C71 1.437(18) .
C10 H10 0.9300 .
C11 C17 1.361(12) .
C11 C20 1.384(13) .
C11 H11 0.9300 .
C12 C23 1.377(12) .
C12 C14 1.387(12) .
C12 H12 0.9300 .
C13 C70 1.354(19) .
C13 C44 1.456(16) .
C14 C19 1.366(12) .
C15 N14 1.312(17) .
C15 H15 0.9300 .
C16 N5 1.337(11) .
C16 N2 1.392(11) .
C16 C26 1.442(12) .
C17 C21 1.402(14) .
C19 C35 1.371(12) .
C19 H19 0.9300 .
C20 N53 1.336(12) .
C20 H20 0.9300 .
C21 C43 1.362(13) .
C21 H21 0.9300 .
C22 N26 1.313(11) .
C22 N28 1.336(10) .
C22 C30 1.457(11) .
C23 N30 1.296(11) .
C23 H23 0.9300 .
C24 C61 1.351(12) .
C24 C30 1.417(12) .
C24 H24 0.9300 .
C25 N1 1.334(11) .
C25 C77 1.358(13) .
C25 H25 0.9300 .
C26 C33 1.377(12) .
C26 C77 1.405(13) .
C27 C56 1.330(15) .
C27 C51 1.414(15) .
C27 C32 1.470(12) .
C28 C45 1.381(13) .
C28 C76 1.388(12) .
C28 C36 1.438(12) .
C29 N60 1.257(16) .
C29 N59 1.370(16) .
C29 C65 1.482(18) .
C30 C37 1.341(12) .
C31 N48 1.352(15) .
C31 H31 0.9300 .
C32 N54 1.316(12) .
C32 N57 1.324(12) .
C33 C54 1.371(13) .
C33 H33 0.9300 .
C34 N48 1.283(14) .
C34 C70 1.374(14) .
C34 H34 0.9300 .
C35 N30 1.339(10) .
C35 H35 0.9300 .
C36 N17 1.310(11) .
C36 N18 1.348(11) .
C37 C60 1.373(11) .
C37 H37 0.9300 .
C38 N23 1.319(11) .
C38 N20 1.343(11) .
C38 C49 1.479(11) .
C39 N41 1.260(14) .
C39 N42 1.300(12) .
C39 C66 1.434(16) .
C40 N9 1.308(11) .
C40 N6 1.330(12) .
C40 C41 1.482(12) .
C41 C53 1.361(14) .
C41 C46 1.447(15) .
C42 N24 1.311(11) .
C42 C76 1.369(12) .
C42 H42 0.9300 .
C43 N53 1.324(11) .
C43 H43 0.9300 .
C44 N47 1.291(11) .
C44 N46 1.298(15) .
C45 C57 1.375(12) .
C45 H45 0.9300 .
C46 C58 1.450(14) .
C46 H46 0.9300 .
C47 N14 1.379(12) .
C47 H47 0.9300 .
C48 N13 1.342(12) .
C48 N12 1.401(14) .
C49 C73 1.298(14) .
C49 C52 1.374(15) .
C50 N66 1.301(14) .
C50 C56 1.442(15) .
C50 H50 0.9300 .
C51 C59 1.412(14) .
C51 H51 0.9300 .
C52 C78 1.406(15) .
C52 H52 0.9300 .
C53 C72 1.368(15) .
C53 H53 0.9300 .
C54 N1 1.340(12) .
C54 H54 0.9300 .
C55 N19 1.307(14) .
C55 C73 1.373(13) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 N24 1.345(11) .
C57 H57 0.9300 .
C58 N63 1.371(12) .
C58 H58 0.9300 .
C59 N66 1.336(12) .
C59 H59 0.9300 .
C60 N29 1.304(10) .
C60 H60 0.9300 .
C61 N29 1.346(13) .
C61 H61 0.9300 .
C62 C80 1.39(3) .
C62 N58 1.391(18) .
C62 H62 0.9300 .
C63 C69 1.315(19) .
C63 N43 1.388(14) .
C63 H63 0.9300 .
C64 N65 1.280(16) .
C64 H64 0.9300 .
C65 C68 1.38(2) .
C65 C80 1.47(3) .
C66 C79 1.39(2) .
C66 C69 1.41(2) .
C67 N43 1.35(2) .
C67 C79 1.47(3) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 N65 1.275(17) .
C71 H71 0.9300 .
C72 N63 1.310(13) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 N19 1.310(14) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 H80 0.9300 .
Cd1 N37 2.282(10) .
Cd1 N65 2.366(11) .
Cd1 N32 2.366(6) 3
Cd1 N32 2.366(6) .
Cd1 N29 2.379(6) 2
Cd1 N29 2.379(6) 4
Cd2 N50 2.345(6) .
Cd2 N50 2.345(6) 3
Cd2 N33 2.351(7) .
Cd2 N33 2.351(7) 3
Cd2 N38 2.413(12) .
Cd2 N39 2.454(7) .
Cd3 N58 2.269(9) .
Cd3 N66 2.316(7) .
Cd3 N66 2.316(7) 3
Cd3 N51 2.334(6) .
Cd3 N51 2.334(6) 3
Cd3 N40 2.382(10) .
Cd4 N44 2.265(6) .
Cd4 N14 2.306(7) .
Cd4 N25 2.360(7) .
Cd4 N21 2.390(7) .
Cd4 N24 2.395(7) .
Cd4 N30 2.417(7) .
Cd5 N10 2.278(7) .
Cd5 N48 2.284(8) 7_545
Cd5 N7 2.361(7) .
Cd5 N1 2.369(7) .
Cd5 N55 2.384(7) 7_545
Cd5 N53 2.427(7) 2_554
Cd6 N63 2.329(7) 2_554
Cd6 N63 2.329(7) 4_554
Cd6 N43 2.330(9) .
Cd6 N3 2.335(7) 5_455
Cd6 N3 2.335(7) 7
Cd6 N61 2.356(11) 1_554
Cd7 N56 2.296(7) 7_545
Cd7 N22 2.309(6) 4
Cd7 N8 2.319(7) .
Cd7 N27 2.321(6) 4
Cd7 N45 2.361(8) 4
Cd7 N11 2.384(8) .
Cd8 N62 2.292(8) 6_554
Cd8 N16 2.313(7) 3_655
Cd8 N16 2.313(7) .
Cd8 N4 2.347(7) 4
Cd8 N4 2.347(7) 2_655
Cd9 N19 2.328(6) 2_655
Cd9 N19 2.329(6) 4
Cd9 N15 2.343(7) .
Cd9 N15 2.343(7) 3_655
N2 N3 1.308(10) .
N3 N4 1.325(9) .
N3 Cd6 2.335(7) 5_545
N4 N5 1.330(9) .
N4 Cd8 2.347(7) 2_654
N6 N7 1.326(10) .
N7 N8 1.287(10) .
N8 N9 1.357(10) .
N10 N13 1.304(11) .
N10 N11 1.337(11) .
N11 N12 1.269(10) .
N15 N16 1.293(9) .
N15 N18 1.341(10) .
N16 N17 1.367(9) .
N19 Cd9 2.329(6) 2_654
N20 N21 1.318(9) .
N21 N22 1.329(9) .
N22 N23 1.310(9) .
N22 Cd7 2.309(6) 4_554
N25 N27 1.336(9) .
N25 N26 1.337(9) .
N27 N28 1.296(9) .
N27 Cd7 2.321(6) 4_554
N29 Cd1 2.379(6) 2_554
N31 N32 1.332(9) .
N32 N33 1.296(9) .
N33 N34 1.346(9) .
N35 N37 1.302(14) 2_554
N36 N38 1.271(16) 2_554
N37 N35 1.302(14) 2
N37 N38 1.356(15) .
N38 N36 1.271(16) 2
N39 N40 1.167(11) .
N39 N42 1.398(12) .
N40 N41 1.288(14) .
N44 N45 1.290(11) .
N44 N47 1.358(10) .
N45 N46 1.313(11) .
N45 Cd7 2.361(8) 4_554
N48 Cd5 2.284(8) 7
N49 N50 1.325(9) .
N50 N51 1.346(9) .
N51 N52 1.307(9) .
N53 Cd5 2.427(7) 2
N54 N55 1.333(9) .
N55 N56 1.279(10) .
N55 Cd5 2.384(7) 7
N56 N57 1.348(10) .
N56 Cd7 2.297(7) 7
N59 N61 1.380(15) .
N60 N62 1.315(13) .
N61 N62 1.385(12) .
N61 Cd6 2.356(11) 1_556
N62 Cd8 2.293(8) 6
N63 Cd6 2.329(7) 2
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
C15 C1 C9 C3 6.8(15) . .
C15 C1 C9 C48 -179.3(9) . .
C47 C3 C9 C1 -5.5(12) . .
C47 C3 C9 C48 -180.0(7) . .
C31 C2 C13 C70 -2.1(14) . .
C31 C2 C13 C44 179.0(8) . .
C23 C12 C14 C19 -2.9(14) . .
C23 C12 C14 C7 176.6(9) . .
N34 C7 C14 C19 -164.9(10) . .
N31 C7 C14 C19 12.7(14) . .
N34 C7 C14 C12 15.6(15) . .
N31 C7 C14 C12 -166.9(9) . .
C9 C1 C15 N14 -6.3(17) . .
C20 C11 C17 C21 -0.6(14) . .
C20 C11 C17 C8 -179.2(9) . .
N52 C8 C17 C11 164.3(9) . .
N49 C8 C17 C11 -13.8(15) . .
N52 C8 C17 C21 -14.3(14) . .
N49 C8 C17 C21 167.6(9) . .
C64 C6 C18 C10 0.000(3) . .
C64 C6 C18 C5 180.000(3) . .
C71 C10 C18 C6 0.000(3) . .
C71 C10 C18 C5 180.000(3) . .
N35 C5 C18 C6 0.000(3) . .
N36 C5 C18 C6 180.000(3) . .
N35 C5 C18 C10 180.000(3) . .
N36 C5 C18 C10 0.000(3) . .
C12 C14 C19 C35 1.4(14) . .
C7 C14 C19 C35 -178.2(9) . .
C17 C11 C20 N53 1.0(15) . .
C11 C17 C21 C43 0.1(15) . .
C8 C17 C21 C43 178.8(10) . .
C14 C12 C23 N30 2.9(16) . .
N5 C16 C26 C33 11.9(17) . .
N2 C16 C26 C33 -167.2(10) . .
N5 C16 C26 C77 -169.5(10) . .
N2 C16 C26 C77 11.3(15) . .
C61 C24 C30 C37 3.5(14) . .
C61 C24 C30 C22 -178.6(8) . .
N26 C22 C30 C37 -145.5(9) . .
N28 C22 C30 C37 34.4(13) . .
N26 C22 C30 C24 36.8(13) . .
N28 C22 C30 C24 -143.3(9) . .
C13 C2 C31 N48 2.6(17) . .
C56 C27 C32 N54 -45.1(15) . .
C51 C27 C32 N54 140.5(11) . .
C56 C27 C32 N57 133.5(12) . .
C51 C27 C32 N57 -41.0(14) . .
C77 C26 C33 C54 0.8(15) . .
C16 C26 C33 C54 179.3(10) . .
C14 C19 C35 N30 0.6(16) . .
C45 C28 C36 N17 165.5(10) . .
C76 C28 C36 N17 -13.5(16) . .
C45 C28 C36 N18 -18.7(14) . .
C76 C28 C36 N18 162.4(9) . .
C24 C30 C37 C60 -5.6(13) . .
C22 C30 C37 C60 176.6(8) . .
N9 C40 C41 C53 140.1(12) . .
N6 C40 C41 C53 -42.3(15) . .
N9 C40 C41 C46 -37.8(14) . .
N6 C40 C41 C46 139.8(10) . .
C17 C21 C43 N53 0.2(17) . .
C70 C13 C44 N47 2.0(14) . .
C2 C13 C44 N47 -179.2(8) . .
C70 C13 C44 N46 -177.6(9) . .
C2 C13 C44 N46 1.2(14) . .
C76 C28 C45 C57 -2.7(15) . .
C36 C28 C45 C57 178.3(9) . .
C53 C41 C46 C58 -0.4(16) . .
C40 C41 C46 C58 177.5(9) . .
C9 C3 C47 N14 3.9(11) . .
C1 C9 C48 N13 -177.8(9) . .
C3 C9 C48 N13 -3.7(13) . .
C1 C9 C48 N12 2.4(13) . .
C3 C9 C48 N12 176.5(8) . .
N23 C38 C49 C73 171.0(11) . .
N20 C38 C49 C73 -10.1(16) . .
N23 C38 C49 C52 -9.1(15) . .
N20 C38 C49 C52 169.7(10) . .
C56 C27 C51 C59 4.0(17) . .
C32 C27 C51 C59 178.3(9) . .
C73 C49 C52 C78 0.5(19) . .
C38 C49 C52 C78 -179.3(11) . .
C46 C41 C53 C72 1.1(19) . .
C40 C41 C53 C72 -176.7(11) . .
C26 C33 C54 N1 -0.9(17) . .
C51 C27 C56 C50 -5.0(19) . .
C32 C27 C56 C50 -179.3(11) . .
N66 C50 C56 C27 -1(2) . .
C28 C45 C57 N24 0.0(16) . .
C41 C46 C58 N63 1.9(16) . .
C27 C51 C59 N66 3.0(17) . .
C30 C37 C60 N29 3.0(14) . .
C30 C24 C61 N29 1.4(16) . .
C18 C6 C64 N65 0.000(4) . .
N60 C29 C65 C68 0.000(12) . .
N59 C29 C65 C68 180.000(8) . .
N60 C29 C65 C80 180.000(11) . .
N59 C29 C65 C80 0.000(10) . .
N41 C39 C66 C79 0.000(8) . .
N42 C39 C66 C79 180.000(7) . .
N41 C39 C66 C69 180.000(5) . .
N42 C39 C66 C69 0.000(6) . .
N58 C4 C68 C65 0.000(11) . .
C80 C65 C68 C4 0.000(8) . .
C29 C65 C68 C4 180.000(7) . .
N43 C63 C69 C66 0.000(6) . .
C79 C66 C69 C63 0.000(5) . .
C39 C66 C69 C63 180.000(5) . .
C2 C13 C70 C34 0.3(14) . .
C44 C13 C70 C34 179.1(9) . .
N48 C34 C70 C13 1.5(16) . .
C18 C10 C71 N65 0.000(4) . .
C41 C53 C72 N63 -3(2) . .
C52 C49 C73 C55 -6(2) . .
C38 C49 C73 C55 173.7(11) . .
N19 C55 C73 C49 13(2) . .
N24 C42 C76 C28 -6.6(16) . .
C45 C28 C76 C42 5.7(14) . .
C36 C28 C76 C42 -175.3(9) . .
N1 C25 C77 C26 -4.0(17) . .
C33 C26 C77 C25 1.5(16) . .
C16 C26 C77 C25 -177.1(10) . .
C49 C52 C78 N19 -1(2) . .
C69 C66 C79 C67 0.000(9) . .
C39 C66 C79 C67 180.000(6) . .
N43 C67 C79 C66 0.000(9) . .
N58 C62 C80 C65 0.000(10) . .
C68 C65 C80 C62 0.000(10) . .
C29 C65 C80 C62 180.000(7) . .
C77 C25 N1 C54 3.8(15) . .
C77 C25 N1 Cd5 -175.7(9) . .
C33 C54 N1 C25 -1.2(16) . .
C33 C54 N1 Cd5 178.1(8) . .
N10 Cd5 N1 C25 141.2(7) . .
N48 Cd5 N1 C25 -47.7(7) 7_545 .
N7 Cd5 N1 C25 38.4(18) . .
N55 Cd5 N1 C25 52.3(7) 7_545 .
N53 Cd5 N1 C25 -127.0(6) 2_554 .
N10 Cd5 N1 C54 -38.2(9) . .
N48 Cd5 N1 C54 132.9(9) 7_545 .
N7 Cd5 N1 C54 -141.0(14) . .
N55 Cd5 N1 C54 -127.1(9) 7_545 .
N53 Cd5 N1 C54 53.6(9) 2_554 .
N5 C16 N2 N3 -2.0(11) . .
C26 C16 N2 N3 177.3(9) . .
C16 N2 N3 N4 3.8(10) . .
C16 N2 N3 Cd6 -176.0(6) . 5_545
N2 N3 N4 N5 -4.5(10) . .
Cd6 N3 N4 N5 175.3(5) 5_545 .
N2 N3 N4 Cd8 171.6(6) . 2_654
Cd6 N3 N4 Cd8 -8.6(10) 5_545 2_654
N3 N4 N5 C16 3.0(10) . .
Cd8 N4 N5 C16 -173.2(6) 2_654 .
N2 C16 N5 N4 -0.6(10) . .
C26 C16 N5 N4 -179.9(9) . .
N9 C40 N6 N7 -1.6(10) . .
C41 C40 N6 N7 -179.4(8) . .
C40 N6 N7 N8 -0.6(9) . .
C40 N6 N7 Cd5 -177.0(6) . .
N10 Cd5 N7 N8 -39.5(7) . .
N48 Cd5 N7 N8 147.9(7) 7_545 .
N1 Cd5 N7 N8 63.2(17) . .
N55 Cd5 N7 N8 49.3(7) 7_545 .
N53 Cd5 N7 N8 -131.0(7) 2_554 .
N10 Cd5 N7 N6 136.5(7) . .
N48 Cd5 N7 N6 -36.1(7) 7_545 .
N1 Cd5 N7 N6 -120.7(14) . .
N55 Cd5 N7 N6 -134.7(7) 7_545 .
N53 Cd5 N7 N6 45.0(7) 2_554 .
N6 N7 N8 N9 2.4(10) . .
Cd5 N7 N8 N9 178.9(5) . .
N6 N7 N8 Cd7 -179.3(6) . .
Cd5 N7 N8 Cd7 -2.8(10) . .
N56 Cd7 N8 N7 -44.7(8) 7_545 .
N22 Cd7 N8 N7 156(8) 4 .
N27 Cd7 N8 N7 132.2(7) 4 .
N45 Cd7 N8 N7 -136.3(8) 4 .
N11 Cd7 N8 N7 43.8(8) . .
N56 Cd7 N8 N9 133.4(6) 7_545 .
N22 Cd7 N8 N9 -26(9) 4 .
N27 Cd7 N8 N9 -49.6(7) 4 .
N45 Cd7 N8 N9 41.8(6) 4 .
N11 Cd7 N8 N9 -138.1(6) . .
N6 C40 N9 N8 2.9(10) . .
C41 C40 N9 N8 -179.3(8) . .
N7 N8 N9 C40 -3.1(9) . .
Cd7 N8 N9 C40 178.4(6) . .
N48 Cd5 N10 N13 7.3(16) 7_545 .
N7 Cd5 N10 N13 -135.2(6) . .
N1 Cd5 N10 N13 54.5(6) . .
N55 Cd5 N10 N13 141.4(6) 7_545 .
N53 Cd5 N10 N13 -47.3(6) 2_554 .
N48 Cd5 N10 N11 -178.1(10) 7_545 .
N7 Cd5 N10 N11 39.4(7) . .
N1 Cd5 N10 N11 -130.9(7) . .
N55 Cd5 N10 N11 -44.0(7) 7_545 .
N53 Cd5 N10 N11 127.3(7) 2_554 .
N13 N10 N11 N12 2.1(9) . .
Cd5 N10 N11 N12 -173.0(5) . .
N13 N10 N11 Cd7 177.7(5) . .
Cd5 N10 N11 Cd7 2.6(9) . .
N56 Cd7 N11 N12 -142.6(6) 7_545 .
N22 Cd7 N11 N12 -45.8(6) 4 .
N8 Cd7 N11 N12 132.4(6) . .
N27 Cd7 N11 N12 40.8(6) 4 .
N45 Cd7 N11 N12 130(6) 4 .
N56 Cd7 N11 N10 42.3(6) 7_545 .
N22 Cd7 N11 N10 139.1(6) 4 .
N8 Cd7 N11 N10 -42.7(6) . .
N27 Cd7 N11 N10 -134.4(6) 4 .
N45 Cd7 N11 N10 -45(6) 4 .
N10 N11 N12 C48 -1.6(9) . .
Cd7 N11 N12 C48 -177.1(5) . .
N13 C48 N12 N11 0.5(9) . .
C9 C48 N12 N11 -179.7(7) . .
N11 N10 N13 C48 -1.6(9) . .
Cd5 N10 N13 C48 174.0(5) . .
N12 C48 N13 N10 0.7(10) . .
C9 C48 N13 N10 -179.1(8) . .
C1 C15 N14 C47 4.5(15) . .
C1 C15 N14 Cd4 -176.2(8) . .
C3 C47 N14 C15 -3.5(12) . .
C3 C47 N14 Cd4 177.2(5) . .
N44 Cd4 N14 C15 4.2(15) . .
N25 Cd4 N14 C15 -137.0(7) . .
N21 Cd4 N14 C15 138.6(7) . .
N24 Cd4 N14 C15 52.9(7) . .
N30 Cd4 N14 C15 -50.9(7) . .
N44 Cd4 N14 C47 -176.5(8) . .
N25 Cd4 N14 C47 42.4(6) . .
N21 Cd4 N14 C47 -42.1(6) . .
N24 Cd4 N14 C47 -127.7(6) . .
N30 Cd4 N14 C47 128.4(6) . .
N19 Cd9 N15 N16 -90(2) 2_655 .
N19 Cd9 N15 N16 131.1(8) 4 .
N15 Cd9 N15 N16 -53.3(8) 3_655 .
N19 Cd9 N15 N18 90(2) 2_655 .
N19 Cd9 N15 N18 -49.2(7) 4 .
N15 Cd9 N15 N18 126.4(6) 3_655 .
N18 N15 N16 N17 0.5(10) . .
Cd9 N15 N16 N17 -179.8(6) . .
N18 N15 N16 Cd8 -175.7(5) . .
Cd9 N15 N16 Cd8 4.0(10) . .
N62 Cd8 N16 N15 138.1(7) 6_554 .
N16 Cd8 N16 N15 49.0(8) 3_655 .
N4 Cd8 N16 N15 -130.9(7) 4 .
N4 Cd8 N16 N15 -129(7) 2_655 .
N62 Cd8 N16 N17 -37.1(7) 6_554 .
N16 Cd8 N16 N17 -126.2(6) 3_655 .
N4 Cd8 N16 N17 53.9(7) 4 .
N4 Cd8 N16 N17 56(8) 2_655 .
N18 C36 N17 N16 1.5(10) . .
C28 C36 N17 N16 177.7(8) . .
N15 N16 N17 C36 -1.2(10) . .
Cd8 N16 N17 C36 174.4(6) . .
N16 N15 N18 C36 0.4(10) . .
Cd9 N15 N18 C36 -179.3(6) . .
N17 C36 N18 N15 -1.2(10) . .
C28 C36 N18 N15 -177.7(8) . .
C73 C55 N19 C78 -11.9(19) . .
C73 C55 N19 Cd9 -177.1(10) . 2_654
C52 C78 N19 C55 6(2) . .
C52 C78 N19 Cd9 172.2(11) . 2_654
N23 C38 N20 N21 -3.5(9) . .
C49 C38 N20 N21 177.5(8) . .
C38 N20 N21 N22 3.3(8) . .
C38 N20 N21 Cd4 -174.7(5) . .
N44 Cd4 N21 N20 144.6(6) . .
N14 Cd4 N21 N20 -27.4(6) . .
N25 Cd4 N21 N20 -125.9(6) . .
N24 Cd4 N21 N20 55.0(6) . .
N30 Cd4 N21 N20 -106.6(15) . .
N44 Cd4 N21 N22 -33.1(6) . .
N14 Cd4 N21 N22 154.9(6) . .
N25 Cd4 N21 N22 56.5(6) . .
N24 Cd4 N21 N22 -122.7(6) . .
N30 Cd4 N21 N22 75.7(16) . .
N20 N21 N22 N23 -2.1(8) . .
Cd4 N21 N22 N23 175.9(5) . .
N20 N21 N22 Cd7 171.0(5) . 4_554
Cd4 N21 N22 Cd7 -11.0(8) . 4_554
N21 N22 N23 C38 -0.2(9) . .
Cd7 N22 N23 C38 -173.1(5) 4_554 .
N20 C38 N23 N22 2.3(10) . .
C49 C38 N23 N22 -178.7(8) . .
C76 C42 N24 C57 3.7(14) . .
C76 C42 N24 Cd4 -175.5(8) . .
C45 C57 N24 C42 -0.3(14) . .
C45 C57 N24 Cd4 179.0(8) . .
N44 Cd4 N24 C42 36.4(8) . .
N14 Cd4 N24 C42 -135.1(8) . .
N25 Cd4 N24 C42 123.6(14) . .
N21 Cd4 N24 C42 128.2(8) . .
N30 Cd4 N24 C42 -54.8(8) . .
N44 Cd4 N24 C57 -142.7(6) . .
N14 Cd4 N24 C57 45.7(6) . .
N25 Cd4 N24 C57 -55.6(17) . .
N21 Cd4 N24 C57 -50.9(6) . .
N30 Cd4 N24 C57 126.0(6) . .
N44 Cd4 N25 N27 44.5(6) . .
N14 Cd4 N25 N27 -142.5(6) . .
N21 Cd4 N25 N27 -47.3(6) . .
N24 Cd4 N25 N27 -42.6(17) . .
N30 Cd4 N25 N27 135.8(6) . .
N44 Cd4 N25 N26 -137.1(7) . .
N14 Cd4 N25 N26 35.9(7) . .
N21 Cd4 N25 N26 131.1(7) . .
N24 Cd4 N25 N26 135.7(13) . .
N30 Cd4 N25 N26 -45.8(7) . .
N28 C22 N26 N25 2.7(10) . .
C30 C22 N26 N25 -177.4(8) . .
N27 N25 N26 C22 -2.8(9) . .
Cd4 N25 N26 C22 178.6(6) . .
N26 N25 N27 N28 2.1(8) . .
Cd4 N25 N27 N28 -179.3(5) . .
N26 N25 N27 Cd7 177.9(5) . 4_554
Cd4 N25 N27 Cd7 -3.4(9) . 4_554
N25 N27 N28 C22 -0.4(8) . .
Cd7 N27 N28 C22 -176.4(5) 4_554 .
N26 C22 N28 N27 -1.5(9) . .
C30 C22 N28 N27 178.7(7) . .
C37 C60 N29 C61 2.0(13) . .
C37 C60 N29 Cd1 -170.2(6) . 2_554
C24 C61 N29 C60 -4.1(15) . .
C24 C61 N29 Cd1 167.8(8) . 2_554
C12 C23 N30 C35 -0.9(14) . .
C12 C23 N30 Cd4 -179.1(7) . .
C19 C35 N30 C23 -0.9(14) . .
C19 C35 N30 Cd4 177.7(8) . .
N44 Cd4 N30 C23 -40.8(8) . .
N14 Cd4 N30 C23 130.0(8) . .
N25 Cd4 N30 C23 -130.6(8) . .
N21 Cd4 N30 C23 -149.7(13) . .
N24 Cd4 N30 C23 49.2(8) . .
N44 Cd4 N30 C35 140.9(7) . .
N14 Cd4 N30 C35 -48.3(7) . .
N25 Cd4 N30 C35 51.2(7) . .
N21 Cd4 N30 C35 32.1(18) . .
N24 Cd4 N30 C35 -129.1(6) . .
N34 C7 N31 N32 -0.9(10) . .
C14 C7 N31 N32 -178.8(8) . .
C7 N31 N32 N33 -1.7(9) . .
C7 N31 N32 Cd1 -177.2(6) . .
N37 Cd1 N32 N33 -32.9(7) . .
N65 Cd1 N32 N33 148.1(7) . .
N32 Cd1 N32 N33 55.6(8) 3 .
N29 Cd1 N32 N33 55.7(19) 2 .
N29 Cd1 N32 N33 -124.4(7) 4 .
N37 Cd1 N32 N31 141.6(6) . .
N65 Cd1 N32 N31 -37.4(7) . .
N32 Cd1 N32 N31 -129.8(5) 3 .
N29 Cd1 N32 N31 -129.8(14) 2 .
N29 Cd1 N32 N31 50.1(6) 4 .
N31 N32 N33 N34 3.7(9) . .
Cd1 N32 N33 N34 178.7(5) . .
N31 N32 N33 Cd2 172.5(5) . .
Cd1 N32 N33 Cd2 -12.5(10) . .
N50 Cd2 N33 N32 76(19) . .
N50 Cd2 N33 N32 141.0(6) 3 .
N33 Cd2 N33 N32 -38.3(8) 3 .
N38 Cd2 N33 N32 52.4(7) . .
N39 Cd2 N33 N32 -129.3(6) . .
N50 Cd2 N33 N34 -117(19) . .
N50 Cd2 N33 N34 -52.1(7) 3 .
N33 Cd2 N33 N34 128.6(6) 3 .
N38 Cd2 N33 N34 -140.6(7) . .
N39 Cd2 N33 N34 37.6(6) . .
N31 C7 N34 N33 3.0(10) . .
C14 C7 N34 N33 -179.3(8) . .
N32 N33 N34 C7 -4.0(9) . .
Cd2 N33 N34 C7 -172.5(6) . .
N36 C5 N35 N37 -0.002(2) . 2_554
C18 C5 N35 N37 179.998(2) . 2_554
N35 C5 N36 N38 0.002(2) . 2_554
C18 C5 N36 N38 180.002(3) . 2_554
N65 Cd1 N37 N35 0.00(5) . 2
N32 Cd1 N37 N35 139.18(17) 3 2
N32 Cd1 N37 N35 -139.18(17) . 2
N29 Cd1 N37 N35 50.09(17) 2 2
N29 Cd1 N37 N35 -50.09(17) 4 2
N65 Cd1 N37 N38 180.00(5) . .
N32 Cd1 N37 N38 -40.82(17) 3 .
N32 Cd1 N37 N38 40.82(17) . .
N29 Cd1 N37 N38 -129.91(17) 2 .
N29 Cd1 N37 N38 129.91(17) 4 .
N35 N37 N38 N36 0.000(5) 2 2
Cd1 N37 N38 N36 180.002(4) . 2
N35 N37 N38 Cd2 179.998(3) 2 .
Cd1 N37 N38 Cd2 0.000(5) . .
N50 Cd2 N38 N36 -44.15(16) . 2
N50 Cd2 N38 N36 44.15(16) 3 2
N33 Cd2 N38 N36 135.50(16) . 2
N33 Cd2 N38 N36 -135.51(16) 3 2
N39 Cd2 N38 N36 0.00(4) . 2
N50 Cd2 N38 N37 135.85(16) . .
N50 Cd2 N38 N37 -135.85(16) 3 .
N33 Cd2 N38 N37 -44.49(16) . .
N33 Cd2 N38 N37 44.49(16) 3 .
N39 Cd2 N38 N37 180.00(4) . .
N50 Cd2 N39 N40 44.13(16) . .
N50 Cd2 N39 N40 -44.13(16) 3 .
N33 Cd2 N39 N40 -135.50(16) . .
N33 Cd2 N39 N40 135.51(16) 3 .
N38 Cd2 N39 N40 0.00(2) . .
N50 Cd2 N39 N42 -135.87(16) . .
N50 Cd2 N39 N42 135.87(16) 3 .
N33 Cd2 N39 N42 44.50(16) . .
N33 Cd2 N39 N42 -44.49(16) 3 .
N38 Cd2 N39 N42 180.00(2) . .
N42 N39 N40 N41 0.000(4) . .
Cd2 N39 N40 N41 180.000(3) . .
N42 N39 N40 Cd3 180.000(2) . .
Cd2 N39 N40 Cd3 0.000(5) . .
N58 Cd3 N40 N39 180.00(2) . .
N66 Cd3 N40 N39 131.86(18) . .
N66 Cd3 N40 N39 -131.86(18) 3 .
N51 Cd3 N40 N39 -41.57(16) . .
N51 Cd3 N40 N39 41.57(16) 3 .
N58 Cd3 N40 N41 0.00(3) . .
N66 Cd3 N40 N41 -48.14(18) . .
N66 Cd3 N40 N41 48.14(18) 3 .
N51 Cd3 N40 N41 138.43(16) . .
N51 Cd3 N40 N41 -138.43(16) 3 .
N42 C39 N41 N40 0.000(4) . .
C66 C39 N41 N40 180.000(4) . .
N39 N40 N41 C39 0.000(4) . .
Cd3 N40 N41 C39 180.000(3) . .
N41 C39 N42 N39 0.000(4) . .
C66 C39 N42 N39 180.000(3) . .
N40 N39 N42 C39 0.000(4) . .
Cd2 N39 N42 C39 180.000(3) . .
C79 C67 N43 C63 0.000(6) . .
C79 C67 N43 Cd6 180.000(4) . .
C69 C63 N43 C67 0.000(6) . .
C69 C63 N43 Cd6 180.000(3) . .
N63 Cd6 N43 C67 -131.33(19) 2_554 .
N63 Cd6 N43 C67 131.33(19) 4_554 .
N3 Cd6 N43 C67 -40.67(17) 5_455 .
N3 Cd6 N43 C67 40.67(17) 7 .
N61 Cd6 N43 C67 179.97(3) 1_554 .
N63 Cd6 N43 C63 48.67(19) 2_554 .
N63 Cd6 N43 C63 -48.67(19) 4_554 .
N3 Cd6 N43 C63 139.33(17) 5_455 .
N3 Cd6 N43 C63 -139.33(17) 7 .
N61 Cd6 N43 C63 -0.03(3) 1_554 .
N14 Cd4 N44 N45 173.5(9) . .
N25 Cd4 N44 N45 -44.8(6) . .
N21 Cd4 N44 N45 38.8(6) . .
N24 Cd4 N44 N45 125.3(6) . .
N30 Cd4 N44 N45 -132.1(6) . .
N14 Cd4 N44 N47 -4.5(13) . .
N25 Cd4 N44 N47 137.2(4) . .
N21 Cd4 N44 N47 -139.2(4) . .
N24 Cd4 N44 N47 -52.8(4) . .
N30 Cd4 N44 N47 49.8(4) . .
N47 N44 N45 N46 1.2(7) . .
Cd4 N44 N45 N46 -177.0(5) . .
N47 N44 N45 Cd7 179.9(4) . 4_554
Cd4 N44 N45 Cd7 1.7(8) . 4_554
N47 C44 N46 N45 1.2(9) . .
C13 C44 N46 N45 -179.2(8) . .
N44 N45 N46 C44 -1.5(8) . .
Cd7 N45 N46 C44 179.9(5) 4_554 .
N46 C44 N47 N44 -0.5(9) . .
C13 C44 N47 N44 179.9(7) . .
N45 N44 N47 C44 -0.4(7) . .
Cd4 N44 N47 C44 178.0(4) . .
C70 C34 N48 C31 -1.1(14) . .
C70 C34 N48 Cd5 176.1(7) . 7
C2 C31 N48 C34 -1.1(15) . .
C2 C31 N48 Cd5 -178.6(9) . 7
N52 C8 N49 N50 1.7(10) . .
C17 C8 N49 N50 179.9(8) . .
C8 N49 N50 N51 -3.1(9) . .
C8 N49 N50 Cd2 174.4(6) . .
N50 Cd2 N50 N49 -133.5(6) 3 .
N33 Cd2 N50 N49 -69(20) . .
N33 Cd2 N50 N49 45.8(7) 3 .
N38 Cd2 N50 N49 -44.9(7) . .
N39 Cd2 N50 N49 136.8(6) . .
N50 Cd2 N50 N51 43.7(7) 3 .
N33 Cd2 N50 N51 108(19) . .
N33 Cd2 N50 N51 -137.1(5) 3 .
N38 Cd2 N50 N51 132.2(6) . .
N39 Cd2 N50 N51 -46.1(6) . .
N49 N50 N51 N52 3.6(9) . .
Cd2 N50 N51 N52 -174.0(5) . .
N49 N50 N51 Cd3 -176.6(5) . .
Cd2 N50 N51 Cd3 5.8(9) . .
N58 Cd3 N51 N52 35.0(6) . .
N66 Cd3 N51 N52 148.7(18) . .
N66 Cd3 N51 N52 -53.4(6) 3 .
N51 Cd3 N51 N52 129.0(5) 3 .
N40 Cd3 N51 N52 -142.7(6) . .
N58 Cd3 N51 N50 -144.8(6) . .
N66 Cd3 N51 N50 -31(2) . .
N66 Cd3 N51 N50 126.8(7) 3 .
N51 Cd3 N51 N50 -50.8(7) 3 .
N40 Cd3 N51 N50 37.5(6) . .
N50 N51 N52 C8 -2.4(9) . .
Cd3 N51 N52 C8 177.8(5) . .
N49 C8 N52 N51 0.4(10) . .
C17 C8 N52 N51 -177.9(8) . .
C21 C43 N53 C20 0.2(15) . .
C21 C43 N53 Cd5 -179.9(9) . 2
C11 C20 N53 C43 -0.8(15) . .
C11 C20 N53 Cd5 179.4(7) . 2
N57 C32 N54 N55 1.9(11) . .
C27 C32 N54 N55 -179.4(8) . .
C32 N54 N55 N56 -3.3(10) . .
C32 N54 N55 Cd5 -178.7(6) . 7
N54 N55 N56 N57 3.6(10) . .
Cd5 N55 N56 N57 179.1(5) 7 .
N54 N55 N56 Cd7 176.4(6) . 7
Cd5 N55 N56 Cd7 -8.0(10) 7 7
N54 C32 N57 N56 0.2(11) . .
C27 C32 N57 N56 -178.6(8) . .
N55 N56 N57 C32 -2.3(10) . .
Cd7 N56 N57 C32 -175.9(6) 7 .
C68 C4 N58 C62 0.000(8) . .
C68 C4 N58 Cd3 180.000(5) . .
C80 C62 N58 C4 0.000(7) . .
C80 C62 N58 Cd3 180.000(5) . .
N66 Cd3 N58 C4 48.16(18) . .
N66 Cd3 N58 C4 -48.16(18) 3 .
N51 Cd3 N58 C4 -138.30(16) . .
N51 Cd3 N58 C4 138.30(16) 3 .
N40 Cd3 N58 C4 0.00(3) . .
N66 Cd3 N58 C62 -131.84(18) . .
N66 Cd3 N58 C62 131.84(18) 3 .
N51 Cd3 N58 C62 41.70(16) . .
N51 Cd3 N58 C62 -41.70(16) 3 .
N40 Cd3 N58 C62 180.00(3) . .
N60 C29 N59 N61 0.000(7) . .
C65 C29 N59 N61 180.000(6) . .
N59 C29 N60 N62 0.000(6) . .
C65 C29 N60 N62 180.000(6) . .
C29 N59 N61 N62 0.000(5) . .
C29 N59 N61 Cd6 180.001(4) . 1_556
C29 N60 N62 N61 0.000(6) . .
C29 N60 N62 Cd8 179.998(5) . 6
N59 N61 N62 N60 0.000(6) . .
Cd6 N61 N62 N60 179.998(5) 1_556 .
N59 N61 N62 Cd8 180.001(4) . 6
Cd6 N61 N62 Cd8 0.000(5) 1_556 6
C53 C72 N63 C58 4.6(19) . .
C53 C72 N63 Cd6 -164.5(10) . 2
C46 C58 N63 C72 -3.9(16) . .
C46 C58 N63 Cd6 166.5(8) . 2
C10 C71 N65 C64 0.000(4) . .
C10 C71 N65 Cd1 180.000(2) . .
C6 C64 N65 C71 0.000(4) . .
C6 C64 N65 Cd1 180.000(2) . .
N37 Cd1 N65 C71 0.00(4) . .
N32 Cd1 N65 C71 -139.14(17) 3 .
N32 Cd1 N65 C71 139.14(17) . .
N29 Cd1 N65 C71 -50.13(17) 2 .
N29 Cd1 N65 C71 50.13(17) 4 .
N37 Cd1 N65 C64 180.00(4) . .
N32 Cd1 N65 C64 40.86(17) 3 .
N32 Cd1 N65 C64 -40.86(17) . .
N29 Cd1 N65 C64 129.87(17) 2 .
N29 Cd1 N65 C64 -129.87(17) 4 .
C56 C50 N66 C59 6.9(19) . .
C56 C50 N66 Cd3 -170.9(10) . .
C51 C59 N66 C50 -8.1(17) . .
C51 C59 N66 Cd3 169.9(9) . .
N58 Cd3 N66 C50 -140.1(10) . .
N66 Cd3 N66 C50 -51.9(11) 3 .
N51 Cd3 N66 C50 106(2) . .
N51 Cd3 N66 C50 125.4(10) 3 .
N40 Cd3 N66 C50 37.4(10) . .
N58 Cd3 N66 C59 42.1(8) . .
N66 Cd3 N66 C59 130.3(7) 3 .
N51 Cd3 N66 C59 -72(2) . .
N51 Cd3 N66 C59 -52.3(8) 3 .
N40 Cd3 N66 C59 -140.4(8) . .
