#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:04:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510338.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_4510338
loop_
_publ_author_name
'Zhang, Zhenjie'
'Wojtas, Lukasz'
'Zaworotko, Michael J.'
_publ_section_title
;
 Three Porphyrin-Encapsulating Metal--Organic Materials with Ordered
 Metalloporphyrin Moieties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1526
_journal_paper_doi               10.1021/cg500192d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C240 H180 Cd17 Cl4 N24 O87'
_chemical_formula_weight         6844.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   30.4643(6)
_cell_length_b                   30.4643(6)
_cell_length_c                   10.0841(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8104.9(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'PHI scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37952
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    9.658
_exptl_absorpt_correction_T_max  0.5121
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            DARK
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0863
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2811
_reflns_number_gt                4824
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500192d_si_002.cif
_cod_data_source_block           porph@MOM-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4510338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O11 O -0.0499(7) 0.1949(7) 0.8571(14) 0.092(5) Uani 0.509(5) 1 d PU 2
Cd1 Cd 0.1645(5) 0.36535(15) 1.0387(3) 0.0526(15) Uani 0.46(2) 1 d PU .
Cd1' Cd 0.1868(4) 0.36543(14) 1.0248(3) 0.0630(16) Uani 0.54(2) 1 d PU .
Cd2 Cd -0.10641(6) 0.19996(9) 1.69489(13) 0.0736(6) Uani 0.50 1 d PU .
Cd3 Cd 0.3333 0.6667 0.5125(8) 0.0877(17) Uani 0.79(2) 3 d SP .
Cd3' Cd 0.3333 0.6667 0.433(3) 0.112(5) Uani 0.21(2) 3 d SPU .
Cd4 Cd 0.50005(7) -0.01286(7) 0.42495(19) 0.0841(5) Uani 0.50 1 d P .
Cd2' Cd -0.10754(5) 0.16468(7) 1.69465(11) 0.0490(4) Uani 0.50 1 d PU .
C1 C 0.2759(4) 0.5678(5) 0.5261(11) 0.077(3) Uani 1 1 d . .
C2 C 0.2513(3) 0.5093(3) 0.5272(7) 0.077(3) Uani 1 1 d G .
C3' C 0.2511(4) 0.4811(4) 0.4186(6) 0.050(5) Uani 0.491(5) 1 d PGU 1
H3' H 0.2644 0.4974 0.3360 0.060 Uiso 0.491(5) 1 calc PR 1
C4' C 0.2315(6) 0.4291(4) 0.4308(8) 0.051(4) Uani 0.491(5) 1 d PGU 1
C5' C 0.2120(5) 0.4053(3) 0.5516(9) 0.079(7) Uani 0.491(5) 1 d PGU 1
H5' H 0.1985 0.3698 0.5599 0.095 Uiso 0.491(5) 1 calc PR 1
C6 C 0.2121(3) 0.4335(3) 0.6602(6) 0.062(3) Uani 1 1 d G .
C7 C 0.2318(3) 0.4855(3) 0.6480(6) 0.067(3) Uani 1 1 d GU .
H7 H 0.2319 0.5047 0.7222 0.06(3) Uiso 1 1 calc R .
C3 C 0.2361(7) 0.4892(8) 0.416(2) 0.054(5) Uani 0.509(5) 1 d PU 2
H3 H 0.2414 0.5082 0.3374 0.065 Uiso 0.509(5) 1 calc PR 2
C4 C 0.2102(8) 0.4353(8) 0.4186(19) 0.060(5) Uani 0.509(5) 1 d PU 2
C5 C 0.2021(10) 0.4080(9) 0.539(2) 0.069(5) Uani 0.509(5) 1 d PU 2
H5 H 0.1901 0.3726 0.5372 0.082 Uiso 0.509(5) 1 calc PR 2
C8 C 0.1966(8) 0.4096(9) 0.288(2) 0.065(5) Uani 0.509(5) 1 d P 2
C9 C 0.1938(4) 0.4082(4) 0.7876(9) 0.064(3) Uani 1 1 d . .
C10 C -0.0626(4) 0.2019(5) 1.4573(9) 0.077(3) Uani 1 1 d . .
C11 C -0.0368(3) 0.2132(4) 1.3254(9) 0.058(4) Uani 0.509(5) 1 d PGU 2
C12 C -0.0647(3) 0.2022(4) 1.2089(10) 0.075(6) Uani 0.509(5) 1 d PGU 2
H12 H -0.0999 0.1915 1.2125 0.090 Uiso 0.509(5) 1 calc PR 2
C13 C -0.0413(3) 0.2069(5) 1.0873(9) 0.067(5) Uani 0.509(5) 1 d PGU 2
C14 C 0.0100(3) 0.2226(4) 1.0821(8) 0.080(5) Uani 0.509(5) 1 d PGU 2
H14 H 0.0260 0.2258 0.9990 0.096 Uiso 0.509(5) 1 calc PR 2
C15 C 0.0380(3) 0.2336(3) 1.1986(8) 0.068(5) Uani 0.509(5) 1 d PGU 2
C16 C 0.0146(3) 0.2289(4) 1.3202(8) 0.059(5) Uani 0.509(5) 1 d PGU 2
H16 H 0.0337 0.2364 1.3999 0.070 Uiso 0.509(5) 1 calc PR 2
C17 C 0.0942(3) 0.2557(3) 1.1848(10) 0.061(5) Uani 0.509(5) 1 d PG 2
C18 C 0.6094(4) 0.0629(5) 0.3774(12) 0.114(5) Uani 1 1 d G .
C19 C 0.6374(4) 0.1032(5) 0.2907(12) 0.126(6) Uani 1 1 d G .
H19 H 0.6708 0.1143 0.2591 0.151 Uiso 1 1 calc R .
C20 C 0.6064(8) 0.1241(7) 0.2591(19) 0.129(6) Uani 1 1 d . .
H20 H 0.6159 0.1523 0.2022 0.155 Uiso 1 1 calc R .
C21 C 0.5597(6) 0.0972(6) 0.3235(15) 0.096(4) Uani 1 1 d . .
C22 C 0.5198(6) 0.1047(6) 0.3056(17) 0.100(4) Uani 1 1 d . .
C23 C 0.5253(6) 0.1459(6) 0.2170(15) 0.103(4) Uani 1 1 d . .
C24 C 0.5631(6) 0.1946(6) 0.2348(13) 0.093(4) Uani 1 1 d . .
H24 H 0.5865 0.2019 0.3050 0.112 Uiso 1 1 calc R .
C25 C 0.5687(6) 0.2330(6) 0.1569(13) 0.090(4) Uani 1 1 d . .
H25 H 0.5961 0.2665 0.1700 0.108 Uiso 1 1 calc R .
C26 C 0.5412(6) 0.2665(7) -0.0282(17) 0.126(6) Uani 1 1 d . .
H26A H 0.5640 0.2993 0.0132 0.190 Uiso 1 1 calc R .
H26B H 0.5079 0.2633 -0.0420 0.190 Uiso 1 1 calc R .
H26C H 0.5552 0.2644 -0.1138 0.190 Uiso 1 1 calc R .
C27 C 0.4944(7) 0.1761(6) 0.0464(17) 0.120(6) Uani 1 1 d . .
H27 H 0.4684 0.1711 -0.0140 0.144 Uiso 1 1 calc R .
C28 C 0.4910(7) 0.1361(7) 0.118(2) 0.137(7) Uani 1 1 d . .
H28 H 0.4654 0.1024 0.0987 0.164 Uiso 1 1 calc R .
C29 C 0.4712(7) 0.0753(6) 0.3654(17) 0.109(5) Uani 1 1 d . .
C30 C 0.4283(7) 0.0850(7) 0.3688(19) 0.126(5) Uani 1 1 d U .
H30 H 0.4275 0.1124 0.3263 0.151 Uiso 1 1 calc R .
C31 C 0.3896(7) 0.0479(7) 0.4433(19) 0.124(5) Uani 1 1 d U .
H31 H 0.3581 0.0456 0.4639 0.149 Uiso 1 1 calc R .
C32 C 0.4068(8) 0.0126(6) 0.4848(17) 0.114(5) Uani 1 1 d . .
C33 C 0.3787(7) -0.0309(7) 0.5633(16) 0.110(5) Uani 1 1 d . .
C38 C 0.3171(8) -0.0239(8) 0.708(2) 0.139(5) Uani 1 1 d U .
H38 H 0.3447 -0.0042 0.7662 0.167 Uiso 1 1 calc R .
C34 C 0.3261(6) -0.0432(5) 0.5956(17) 0.100(4) Uani 1 1 d U .
C35 C 0.2837(9) -0.0725(8) 0.521(2) 0.156(7) Uani 1 1 d U .
H35 H 0.2860 -0.0853 0.4371 0.187 Uiso 1 1 calc R .
C36 C 0.2315(8) -0.0841(8) 0.579(2) 0.133(6) Uani 1 1 d U .
H36 H 0.2012 -0.1082 0.5359 0.160 Uiso 1 1 calc R .
N4 N 0.2289(5) -0.0639(5) 0.6733(18) 0.118(5) Uani 1 1 d . .
C39 C 0.2692(9) -0.0319(9) 0.742(2) 0.147(6) Uani 1 1 d U .
H39 H 0.2655 -0.0142 0.8150 0.177 Uiso 1 1 calc R .
C37 C 0.1795(6) -0.0746(7) 0.708(2) 0.149(8) Uani 1 1 d . .
H37A H 0.1669 -0.0986 0.7821 0.223 Uiso 1 1 calc R .
H37B H 0.1569 -0.0894 0.6316 0.223 Uiso 1 1 calc R .
H37C H 0.1805 -0.0431 0.7342 0.223 Uiso 1 1 calc R .
C40 C -0.0710(9) 0.1893(11) 0.959(2) 0.081(7) Uani 0.509(5) 1 d P 2
C8' C 0.2284(6) 0.3943(6) 0.3077(15) 0.038(4) Uani 0.491(5) 1 d PU 1
C11' C -0.0405(5) 0.2253(6) 1.3272(11) 0.067(5) Uani 0.509(5) 1 d PGU 1
C12' C -0.0708(3) 0.2203(6) 1.2186(14) 0.074(6) Uani 0.491(5) 1 d PGU 1
H12' H -0.1066 0.2008 1.2258 0.089 Uiso 0.491(5) 1 calc PR 1
C13' C -0.0485(4) 0.2439(6) 1.0994(11) 0.074(5) Uani 0.491(5) 1 d PGU 1
C14' C 0.0039(5) 0.2725(6) 1.0889(10) 0.082(5) Uani 0.491(5) 1 d PGU 1
H14' H 0.0191 0.2886 1.0074 0.098 Uiso 0.491(5) 1 calc PR 1
C15' C 0.0342(3) 0.2775(6) 1.1975(11) 0.066(5) Uani 0.491(5) 1 d PGU 1
C16' C 0.0119(4) 0.2539(5) 1.3167(10) 0.046(4) Uani 0.491(5) 1 d PGU 1
H16' H 0.0326 0.2574 1.3910 0.055 Uiso 0.491(5) 1 calc PR 1
C17' C 0.0898(6) 0.3086(7) 1.1885(16) 0.048(4) Uani 0.491(5) 1 d PU 1
C40' C -0.0805(7) 0.2316(9) 0.9759(17) 0.075(6) Uani 0.491(5) 1 d PDU 1
Cl1 Cl 0.6667 0.3333 0.999(3) 0.087(7) Uani 0.20 3 d SPU .
Cl2 Cl 0.6205(10) 0.1807(11) 0.720(3) 0.147(8) Uani 0.20 1 d PU .
N1 N 0.5357(5) 0.2232(5) 0.0633(12) 0.103(4) Uani 1 1 d . .
N2 N 0.5610(5) 0.0589(4) 0.3973(13) 0.102(4) Uani 1 1 d . .
N3 N 0.4548(5) 0.0295(5) 0.4394(13) 0.104(4) Uani 1 1 d . .
O1 O 0.2756(3) 0.5917(3) 0.6249(8) 0.086(2) Uani 1 1 d . .
O2 O 0.2999(4) 0.5881(3) 0.4164(7) 0.090(2) Uani 1 1 d . .
O3 O 0.2038(4) 0.4362(3) 0.8919(7) 0.089(3) Uani 1 1 d . .
O4 O 0.1684(3) 0.3610(3) 0.7957(6) 0.080(2) Uani 1 1 d . .
O5' O 0.2299(5) 0.3598(4) 0.3183(11) 0.057(3) Uani 0.491(5) 1 d P 1
O6' O 0.2258(7) 0.4144(7) 0.1987(16) 0.063(5) Uani 0.491(5) 1 d PU 1
O7 O -0.0341(9) 0.2063(8) 1.555(2) 0.053(5) Uani 0.509(5) 1 d PU 2
O8 O -0.1066(7) 0.1932(10) 1.4625(14) 0.093(7) Uani 0.509(5) 1 d PU 2
O9 O 0.1193(7) 0.2542(6) 1.2883(14) 0.077(4) Uani 0.509(5) 1 d PU 2
O10 O 0.1166(5) 0.2806(5) 1.0753(12) 0.065(3) Uani 0.509(5) 1 d PU 2
O12 O -0.1167(7) 0.1628(6) 0.9613(14) 0.081(5) Uani 0.509(5) 1 d P 2
O15 O 0.0920(8) 0.3703(8) 1.0686(15) 0.101(6) Uani 0.509(5) 1 d P 2
O13 O -0.1080(8) 0.0900(8) 1.690(2) 0.105(6) Uani 0.50 1 d P .
O14 O 0.4969(4) -0.0622(4) 0.2184(9) 0.052(3) Uani 0.50 1 d P .
O5 O 0.1711(6) 0.3637(6) 0.2891(12) 0.066(4) Uani 0.509(5) 1 d P 2
O6 O 0.2107(8) 0.4313(8) 0.1857(15) 0.080(5) Uani 0.509(5) 1 d P 2
O7' O -0.0361(10) 0.2231(8) 1.563(3) 0.051(5) Uani 0.491(5) 1 d PU 1
O8' O -0.1105(7) 0.1624(5) 1.4623(15) 0.048(4) Uani 0.491(5) 1 d P 1
O9' O 0.1179(4) 0.3095(4) 1.2798(10) 0.040(3) Uani 0.491(5) 1 d P 1
O10' O 0.1063(5) 0.3333(6) 1.0809(13) 0.066(4) Uani 0.491(5) 1 d PU 1
O11' O -0.0577(6) 0.2340(8) 0.8719(13) 0.099(5) Uani 0.491(5) 1 d PDU 1
O12' O -0.1216(6) 0.2293(5) 0.9869(13) 0.069(4) Uani 0.491(5) 1 d PDU 1
Cl3 Cl 0.6257(11) 0.2314(11) 0.880(3) 0.153(9) Uani 0.20 1 d PU .
Cl4 Cl 0.4106(14) 0.0783(14) 0.830(4) 0.184(12) Uani 0.20 1 d PU .
O51 O 0.2827(11) 0.3912(11) 0.321(3) 0.146(9) Uiso 0.509(5) 1 d P .
O52 O -0.1055(11) 0.2696(12) 1.018(3) 0.154(9) Uiso 0.509(5) 1 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C40 O11 Cd2' 108.5(15) . 1_554
C40 O11 Cd2 104.0(16) . 1_554
Cd2' O11 Cd2 25.72(19) 1_554 1_554
Cd1' Cd1 O10' 147.6(8) . .
Cd1' Cd1 O12' 11.1(6) . 5_557
O10' Cd1 O12' 136.8(7) . 5_557
Cd1' Cd1 O10 96.3(6) . .
O10' Cd1 O10 51.3(7) . .
O12' Cd1 O10 85.7(6) 5_557 .
Cd1' Cd1 O15 174.6(7) . .
O10' Cd1 O15 36.7(8) . .
O12' Cd1 O15 173.4(7) 5_557 .
O10 Cd1 O15 87.8(7) . .
Cd1' Cd1 O6 87.6(9) . 1_556
O10' Cd1 O6 111.5(8) . 1_556
O12' Cd1 O6 91.8(8) 5_557 1_556
O10 Cd1 O6 130.3(6) . 1_556
O15 Cd1 O6 92.6(8) . 1_556
Cd1' Cd1 O6' 70.8(8) . 1_556
O10' Cd1 O6' 119.5(7) . 1_556
O12' Cd1 O6' 72.9(7) 5_557 1_556
O10 Cd1 O6' 117.7(5) . 1_556
O15 Cd1 O6' 110.5(7) . 1_556
O6 Cd1 O6' 21.1(5) 1_556 1_556
Cd1' Cd1 O3 79.8(8) . .
O10' Cd1 O3 128.3(7) . .
O12' Cd1 O3 90.8(6) 5_557 .
O10 Cd1 O3 151.0(4) . .
O15 Cd1 O3 94.9(6) . .
O6 Cd1 O3 78.5(5) 1_556 .
O6' Cd1 O3 88.4(5) 1_556 .
Cd1' Cd1 O4 74.0(4) . .
O10' Cd1 O4 107.6(6) . .
O12' Cd1 O4 78.7(5) 5_557 .
O10 Cd1 O4 97.0(4) . .
O15 Cd1 O4 102.0(5) . .
O6 Cd1 O4 131.1(6) 1_556 .
O6' Cd1 O4 132.3(7) 1_556 .
O3 Cd1 O4 54.2(3) . .
Cd1' Cd1 O5 96.6(5) . 1_556
O10' Cd1 O5 78.3(6) . 1_556
O12' Cd1 O5 91.4(5) 5_557 1_556
O10 Cd1 O5 80.1(5) . 1_556
O15 Cd1 O5 87.7(6) . 1_556
O6 Cd1 O5 50.3(6) 1_556 1_556
O6' Cd1 O5 44.3(5) 1_556 1_556
O3 Cd1 O5 128.8(4) . 1_556
O4 Cd1 O5 169.9(6) . 1_556
Cd1' Cd1 C17' 131.6(6) . .
O10' Cd1 C17' 23.9(6) . .
O12' Cd1 C17' 120.7(6) 5_557 .
O10 Cd1 C17' 44.4(5) . .
O15 Cd1 C17' 53.7(7) . .
O6 Cd1 C17' 99.1(6) 1_556 .
O6' Cd1 C17' 100.4(6) 1_556 .
O3 Cd1 C17' 148.6(7) . .
O4 Cd1 C17' 127.2(6) . .
O5 Cd1 C17' 56.6(5) 1_556 .
Cd1' Cd1 O12 61.8(5) . 5_557
O10' Cd1 O12 85.8(7) . 5_557
O12' Cd1 O12 51.5(6) 5_557 5_557
O10 Cd1 O12 34.5(5) . 5_557
O15 Cd1 O12 122.0(7) . 5_557
O6 Cd1 O12 124.9(7) 1_556 5_557
O6' Cd1 O12 104.5(6) 1_556 5_557
O3 Cd1 O12 131.3(5) . 5_557
O4 Cd1 O12 85.6(4) . 5_557
O5 Cd1 O12 86.7(5) 1_556 5_557
C17' Cd1 O12 75.8(6) . 5_557
Cd1 Cd1' O12' 164.0(8) . 5_557
Cd1 Cd1' O10' 22.8(6) . .
O12' Cd1' O10' 141.6(7) 5_557 .
Cd1 Cd1' O6' 92.1(9) . 1_556
O12' Cd1' O6' 90.5(8) 5_557 1_556
O10' Cd1' O6' 101.4(7) . 1_556
Cd1 Cd1' O12 103.1(6) . 5_557
O12' Cd1' O12 62.0(8) 5_557 5_557
O10' Cd1' O12 80.4(6) . 5_557
O6' Cd1' O12 117.8(6) 1_556 5_557
Cd1 Cd1' O4 89.7(5) . .
O12' Cd1' O4 96.7(7) 5_557 .
O10' Cd1' O4 92.7(5) . .
O6' Cd1' O4 147.2(5) 1_556 .
O12 Cd1' O4 93.6(5) 5_557 .
Cd1 Cd1' O3 83.5(8) . .
O12' Cd1' O3 112.3(7) 5_557 .
O10' Cd1' O3 103.8(7) . .
O6' Cd1' O3 92.1(5) 1_556 .
O12 Cd1' O3 148.8(4) 5_557 .
O4 Cd1' O3 55.7(3) . .
Cd1 Cd1' O6 75.7(9) . 1_556
O12' Cd1' O6 109.8(8) 5_557 1_556
O10' Cd1' O6 90.2(7) . 1_556
O6' Cd1' O6 20.9(5) 1_556 1_556
O12 Cd1' O6 133.6(6) 5_557 1_556
O4 Cd1' O6 132.4(6) . 1_556
O3 Cd1' O6 77.5(5) . 1_556
Cd1 Cd1' O52 174.0(10) . 5_557
O12' Cd1' O52 21.0(9) 5_557 5_557
O10' Cd1' O52 162.5(9) . 5_557
O6' Cd1' O52 83.3(9) 1_556 5_557
O12 Cd1' O52 82.6(9) 5_557 5_557
O4 Cd1' O52 92.0(8) . 5_557
O3 Cd1' O52 92.8(8) . 5_557
O6 Cd1' O52 99.0(9) 1_556 5_557
Cd1 Cd1' O10 67.4(5) . .
O12' Cd1' O10 97.3(7) 5_557 .
O10' Cd1' O10 44.7(5) . .
O6' Cd1' O10 115.9(5) 1_556 .
O12 Cd1' O10 35.7(5) 5_557 .
O4 Cd1' O10 95.0(4) . .
O3 Cd1' O10 139.3(6) . .
O6 Cd1' O10 118.9(6) 1_556 .
O52 Cd1' O10 118.2(9) 5_557 .
Cd1 Cd1' C40' 145.2(7) . 5_557
O12' Cd1' C40' 19.2(7) 5_557 5_557
O10' Cd1' C40' 122.5(6) . 5_557
O6' Cd1' C40' 98.6(7) 1_556 5_557
O12 Cd1' C40' 42.9(7) 5_557 5_557
O4 Cd1' C40' 98.4(6) . 5_557
O3 Cd1' C40' 128.7(7) . 5_557
O6 Cd1' C40' 119.5(8) 1_556 5_557
O52 Cd1' C40' 40.1(9) 5_557 5_557
O10 Cd1' C40' 78.2(6) . 5_557
Cd1 Cd1' C9 91.3(6) . .
O12' Cd1' C9 101.2(7) 5_557 .
O10' Cd1' C9 104.2(5) . .
O6' Cd1' C9 119.5(5) 1_556 .
O12 Cd1' C9 120.1(5) 5_557 .
O4 Cd1' C9 27.8(3) . .
O3 Cd1' C9 28.8(3) . .
O6 Cd1' C9 106.3(6) 1_556 .
O52 Cd1' C9 87.6(8) 5_557 .
O10 Cd1' C9 121.0(4) . .
C40' Cd1' C9 111.3(6) 5_557 .
Cd2' Cd2 O5' 151.8(6) . 6_557
Cd2' Cd2 O9 19.3(4) . 6_558
O5' Cd2 O9 133.8(8) 6_557 6_558
Cd2' Cd2 O11' 98.7(7) . 1_556
O5' Cd2 O11' 102.1(8) 6_557 1_556
O9 Cd2 O11' 105.2(7) 6_558 1_556
Cd2' Cd2 O7' 82.1(5) . .
O5' Cd2 O7' 116.0(8) 6_557 .
O9 Cd2 O7' 100.1(6) 6_558 .
O11' Cd2 O7' 91.0(8) 1_556 .
Cd2' Cd2 O5 99.2(4) . 6_557
O5' Cd2 O5 53.9(7) 6_557 6_557
O9 Cd2 O5 80.2(6) 6_558 6_557
O11' Cd2 O5 119.1(5) 1_556 6_557
O7' Cd2 O5 149.0(8) . 6_557
Cd2' Cd2 O8 84.9(7) . .
O5' Cd2 O8 89.0(8) 6_557 .
O9 Cd2 O8 89.8(8) 6_558 .
O11' Cd2 O8 144.5(6) 1_556 .
O7' Cd2 O8 54.3(8) . .
O5 Cd2 O8 94.7(5) 6_557 .
Cd2' Cd2 C8' 136.9(4) . 6_557
O5' Cd2 C8' 16.2(7) 6_557 6_557
O9 Cd2 C8' 118.1(6) 6_558 6_557
O11' Cd2 C8' 107.0(7) 1_556 6_557
O7' Cd2 C8' 130.1(7) . 6_557
O5 Cd2 C8' 38.0(6) 6_557 6_557
O8 Cd2 C8' 93.0(7) . 6_557
Cd2' Cd2 O11 66.6(5) . 1_556
O5' Cd2 O11 134.7(7) 6_557 1_556
O9 Cd2 O11 76.7(6) 6_558 1_556
O11' Cd2 O11 32.9(7) 1_556 1_556
O7' Cd2 O11 80.0(8) . 1_556
O5 Cd2 O11 129.2(5) 6_557 1_556
O8 Cd2 O11 129.4(7) . 1_556
C8' Cd2 O11 136.5(6) 6_557 1_556
Cd2' Cd2 O7 70.3(5) . .
O5' Cd2 O7 126.5(8) 6_557 .
O9 Cd2 O7 88.3(6) 6_558 .
O11' Cd2 O7 93.5(7) 1_556 .
O7' Cd2 O7 11.8(8) . .
O5 Cd2 O7 147.2(6) 6_557 .
O8 Cd2 O7 54.3(7) . .
C8' Cd2 O7 139.3(7) 6_557 .
O11 Cd2 O7 76.5(7) 1_556 .
Cd2' Cd2 O51 175.2(6) . 6_557
O5' Cd2 O51 24.8(9) 6_557 6_557
O9 Cd2 O51 158.5(8) 6_558 6_557
O11' Cd2 O51 86.1(9) 1_556 6_557
O7' Cd2 O51 97.9(8) . 6_557
O5 Cd2 O51 78.3(7) 6_557 6_557
O8 Cd2 O51 91.3(10) . 6_557
C8' Cd2 O51 40.4(7) 6_557 6_557
O11 Cd2 O51 118.2(8) 1_556 6_557
O7 Cd2 O51 109.6(8) . 6_557
Cd2' Cd2 O9' 60.5(3) . 6_558
O5' Cd2 O9' 92.6(7) 6_557 6_558
O9 Cd2 O9' 41.4(5) 6_558 6_558
O11' Cd2 O9' 119.4(5) 1_556 6_558
O7' Cd2 O9' 133.5(6) . 6_558
O5 Cd2 O9' 38.8(5) 6_557 6_558
O8 Cd2 O9' 93.2(6) . 6_558
C8' Cd2 O9' 76.7(5) 6_557 6_558
O11 Cd2 O9' 106.0(5) 1_556 6_558
O7 Cd2 O9' 123.1(5) . 6_558
O51 Cd2 O9' 117.1(7) 6_557 6_558
Cd3' Cd3 O2 65.0(2) . 3_565
Cd3' Cd3 O2 65.0(3) . 2_665
O2 Cd3 O2 103.5(3) 3_565 2_665
Cd3' Cd3 O2 65.0(2) . .
O2 Cd3 O2 103.5(3) 3_565 .
O2 Cd3 O2 103.5(3) 2_665 .
Cd3' Cd3 O1 118.7(3) . 3_565
O2 Cd3 O1 57.8(3) 3_565 3_565
O2 Cd3 O1 108.0(3) 2_665 3_565
O2 Cd3 O1 146.3(3) . 3_565
Cd3' Cd3 O1 118.7(3) . .
O2 Cd3 O1 108.0(3) 3_565 .
O2 Cd3 O1 146.3(3) 2_665 .
O2 Cd3 O1 57.8(3) . .
O1 Cd3 O1 98.9(3) 3_565 .
Cd3' Cd3 O1 118.7(3) . 2_665
O2 Cd3 O1 146.3(3) 3_565 2_665
O2 Cd3 O1 57.8(3) 2_665 2_665
O2 Cd3 O1 108.0(3) . 2_665
O1 Cd3 O1 98.9(4) 3_565 2_665
O1 Cd3 O1 98.9(3) . 2_665
Cd3' Cd3 C1 93.0(3) . 3_565
O2 Cd3 C1 29.7(3) 3_565 3_565
O2 Cd3 C1 109.1(4) 2_665 3_565
O2 Cd3 C1 127.4(4) . 3_565
O1 Cd3 C1 28.1(3) 3_565 3_565
O1 Cd3 C1 104.2(4) . 3_565
O1 Cd3 C1 124.1(4) 2_665 3_565
Cd3' Cd3 C1 93.0(3) . .
O2 Cd3 C1 109.1(4) 3_565 .
O2 Cd3 C1 127.4(4) 2_665 .
O2 Cd3 C1 29.7(3) . .
O1 Cd3 C1 124.1(4) 3_565 .
O1 Cd3 C1 28.1(3) . .
O1 Cd3 C1 104.2(4) 2_665 .
C1 Cd3 C1 119.73(6) 3_565 .
Cd3' Cd3 C1 93.0(3) . 2_665
O2 Cd3 C1 127.4(4) 3_565 2_665
O2 Cd3 C1 29.7(3) 2_665 2_665
O2 Cd3 C1 109.1(4) . 2_665
O1 Cd3 C1 104.2(4) 3_565 2_665
O1 Cd3 C1 124.1(4) . 2_665
O1 Cd3 C1 28.1(3) 2_665 2_665
C1 Cd3 C1 119.73(6) 3_565 2_665
C1 Cd3 C1 119.73(6) . 2_665
Cd3 Cd3' O2 94.5(9) . 3_565
Cd3 Cd3' O2 94.5(9) . 2_665
O2 Cd3' O2 119.4(3) 3_565 2_665
Cd3 Cd3' O2 94.5(9) . .
O2 Cd3' O2 119.4(3) 3_565 .
O2 Cd3' O2 119.4(3) 2_665 .
Cd4 Cd4 N2 80.8(4) 4_656 .
Cd4 Cd4 N3 72.2(4) 4_656 4_656
N2 Cd4 N3 89.6(5) . 4_656
Cd4 Cd4 N3 63.3(3) 4_656 .
N2 Cd4 N3 83.7(5) . .
N3 Cd4 N3 135.5(3) 4_656 .
Cd4 Cd4 N2 55.9(3) 4_656 4_656
N2 Cd4 N2 136.7(3) . 4_656
N3 Cd4 N2 78.1(5) 4_656 4_656
N3 Cd4 N2 77.3(4) . 4_656
Cd4 Cd4 O14 172.2(3) 4_656 .
N2 Cd4 O14 105.3(4) . .
N3 Cd4 O14 102.7(5) 4_656 .
N3 Cd4 O14 121.6(4) . .
N2 Cd4 O14 117.8(4) 4_656 .
Cd2 Cd2' O9 144.1(7) . 6_558
Cd2 Cd2' O11 87.7(6) . 1_556
O9 Cd2' O11 108.3(9) 6_558 1_556
Cd2 Cd2' O9' 95.3(3) . 6_558
O9 Cd2' O9' 49.1(8) 6_558 6_558
O11 Cd2' O9' 126.3(5) 1_556 6_558
Cd2 Cd2' O13 178.4(5) . .
O9 Cd2' O13 37.5(9) 6_558 .
O11 Cd2' O13 92.1(8) 1_556 .
O9' Cd2' O13 86.1(6) 6_558 .
Cd2 Cd2' C17 126.4(5) . 6_558
O9 Cd2' C17 25.7(7) 6_558 6_558
O11 Cd2' C17 92.6(7) 1_556 6_558
O9' Cd2' C17 44.5(8) 6_558 6_558
O13 Cd2' C17 55.2(7) . 6_558
Cd2 Cd2' O8' 90.8(4) . .
O9 Cd2' O8' 96.5(7) 6_558 .
O11 Cd2' O8' 139.1(6) 1_556 .
O9' Cd2' O8' 94.6(5) 6_558 .
O13 Cd2' O8' 88.4(6) . .
C17 Cd2' O8' 120.2(5) 6_558 .
Cd2 Cd2' O7 85.2(5) . .
O9 Cd2' O7 127.6(8) 6_558 .
O11 Cd2' O7 83.2(7) 1_556 .
O9' Cd2' O7 150.5(6) 6_558 .
O13 Cd2' O7 93.2(7) . .
C17 Cd2' O7 148.1(8) 6_558 .
O8' Cd2' O7 55.9(7) . .
Cd2 Cd2' O5' 16.2(4) . 6_557
O9 Cd2' O5' 129.1(8) 6_558 6_557
O11 Cd2' O5' 100.9(6) 1_556 6_557
O9' Cd2' O5' 79.9(5) 6_558 6_557
O13 Cd2' O5' 164.9(6) . 6_557
C17 Cd2' O5' 115.8(7) 6_558 6_557
O8' Cd2' O5' 87.0(5) . 6_557
O7 Cd2' O5' 96.0(6) . 6_557
Cd2 Cd2' O7' 72.0(5) . .
O9 Cd2' O7' 140.4(8) 6_558 .
O11 Cd2' O7' 82.2(8) 1_556 .
O9' Cd2' O7' 149.2(7) 6_558 .
O13 Cd2' O7' 106.3(7) . .
C17 Cd2' O7' 160.8(8) 6_558 .
O8' Cd2' O7' 58.6(8) . .
O7 Cd2' O7' 13.2(7) . .
O5' Cd2' O7' 83.3(6) 6_557 .
Cd2 Cd2' O11' 57.6(5) . 1_556
O9 Cd2' O11' 128.0(8) 6_558 1_556
O11 Cd2' O11' 30.9(7) 1_556 1_556
O9' Cd2' O11' 117.1(4) 6_558 1_556
O13 Cd2' O11' 122.4(8) . 1_556
C17 Cd2' O11' 104.5(5) 6_558 1_556
O8' Cd2' O11' 135.2(6) . 1_556
O7 Cd2' O11' 87.9(6) . 1_556
O5' Cd2' O11' 70.0(6) 6_557 1_556
O7' Cd2' O11' 80.3(7) . 1_556
O1 C1 O2 124.9(12) . .
O1 C1 C2 122.1(9) . .
O2 C1 C2 112.8(11) . .
O1 C1 Cd3 64.0(7) . .
O2 C1 Cd3 61.0(7) . .
C2 C1 Cd3 169.1(8) . .
C3 C2 C7 125.0(11) . .
C3' C2 C7 120.0 . .
C3 C2 C1 113.9(11) . .
C3' C2 C1 123.7(7) . .
C7 C2 C1 116.1(6) . .
C4' C3' C2 120.0 . .
C4' C3' H3' 120.0 . .
C2 C3' H3' 120.0 . .
C3' C4' C5' 120.0 . .
C3' C4' C8' 122.3(8) . .
C5' C4' C8' 117.7(8) . .
C6 C5' C4' 120.0 . .
C6 C5' H5' 120.0 . .
C4' C5' H5' 120.0 . .
C7 C6 C5' 120.0 . .
C7 C6 C5 114.0(12) . .
C7 C6 C9 120.8(7) . .
C5' C6 C9 119.1(7) . .
C5 C6 C9 123.9(12) . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C2 C3 C4 114.1(17) . .
C2 C3 H3 123.0 . .
C4 C3 H3 123.0 . .
C3 C4 C5 121.4(18) . .
C3 C4 C8 116.4(18) . .
C5 C4 C8 122(2) . .
C6 C5 C4 120(2) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.1 . .
O6 C8 O5 119(2) . .
O6 C8 C4 124(2) . .
O5 C8 C4 117.0(18) . .
O4 C9 O3 120.9(9) . .
O4 C9 C6 121.3(8) . .
O3 C9 C6 117.9(10) . .
O4 C9 Cd1' 61.9(5) . .
O3 C9 Cd1' 61.9(5) . .
C6 C9 Cd1' 163.7(8) . .
O8 C10 O7 127.0(14) . .
O8 C10 O7' 114.2(16) . .
O7 C10 O8' 116.2(15) . .
O7' C10 O8' 122.5(16) . .
O8 C10 C11' 108.9(12) . .
O7 C10 C11' 120.6(14) . .
O7' C10 C11' 117.9(15) . .
O8' C10 C11' 119.3(11) . .
O8 C10 C11 118.6(10) . .
O7 C10 C11 114.2(14) . .
O7' C10 C11 119.5(15) . .
O8' C10 C11 116.7(11) . .
C12 C11 C16 120.0 . .
C12 C11 C10 120.5(7) . .
C16 C11 C10 119.0(6) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C40 117.3(9) . .
C12 C13 C40 122.3(9) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C17 117.0 . .
C16 C15 C17 122.7 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
O9 C17 O10 123.1(11) . .
O9 C17 C15 117.8(9) . .
O10 C17 C15 118.7(8) . .
O10 C17 Cd2' 99.3(7) . 5_558
C15 C17 Cd2' 141.4(4) . 5_558
C33 C18 C19 130.4(10) 4_656 .
C33 C18 N2 121.2(13) 4_656 .
C19 C18 N2 108.4(7) . .
C18 C19 C20 106.4(10) . .
C18 C19 H19 126.8 . .
C20 C19 H19 126.8 . .
C21 C20 C19 110.1(15) . .
C21 C20 H20 124.9 . .
C19 C20 H20 124.9 . .
C22 C21 C20 125.0(14) . .
C22 C21 N2 127.7(15) . .
C20 C21 N2 107.0(14) . .
C21 C22 C29 125.0(14) . .
C21 C22 C23 119.5(15) . .
C29 C22 C23 115.5(13) . .
C24 C23 C28 118.1(14) . .
C24 C23 C22 121.4(14) . .
C28 C23 C22 120.5(15) . .
C25 C24 C23 122.7(14) . .
C25 C24 H24 118.6 . .
C23 C24 H24 118.6 . .
N1 C25 C24 118.4(14) . .
N1 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 C28 119.2(15) . .
N1 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C23 C28 C27 118.7(16) . .
C23 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C22 C29 N3 125.4(14) . .
C22 C29 C30 128.9(14) . .
N3 C29 C30 105.7(16) . .
C31 C30 C29 109.1(16) . .
C31 C30 H30 125.4 . .
C29 C30 H30 125.4 . .
C30 C31 C32 106.5(17) . .
C30 C31 H31 126.7 . .
C32 C31 H31 126.7 . .
N3 C32 C33 125.1(14) . .
N3 C32 C31 109.6(16) . .
C33 C32 C31 125.2(18) . .
C18 C33 C32 132.7(17) 4_656 .
C18 C33 C34 111.7(14) 4_656 .
C32 C33 C34 115.5(14) . .
C34 C38 C39 123(2) . .
C34 C38 H38 118.6 . .
C39 C38 H38 118.6 . .
C35 C34 C38 114.2(19) . .
C35 C34 C33 126.2(18) . .
C38 C34 C33 119.6(15) . .
C34 C35 C36 118(2) . .
C34 C35 H35 121.1 . .
C36 C35 H35 121.1 . .
N4 C36 C35 121(2) . .
N4 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 N4 C39 123(2) . .
C36 N4 C37 115.4(19) . .
C39 N4 C37 122(2) . .
N4 C39 C38 120(2) . .
N4 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
N4 C37 H37A 109.5 . .
N4 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N4 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O11 C40 O12 119(2) . .
O11 C40 C13 120.5(19) . .
O12 C40 C13 119.9(17) . .
O5' C8' O6' 126.4(17) . .
O5' C8' C4' 123.3(14) . .
O6' C8' C4' 110.2(16) . .
O5' C8' O51 54.9(14) . .
O6' C8' O51 112.9(16) . .
C4' C8' O51 103.7(14) . .
O6' C8' Cd2 117.1(13) . 5_557
C4' C8' Cd2 128.6(9) . 5_557
O51 C8' Cd2 75.8(12) . 5_557
C12' C11' C16' 120.0 . .
C12' C11' C10 121.8(9) . .
C16' C11' C10 118.1(9) . .
C11' C12' C13' 120.0 . .
C11' C12' H12' 120.0 . .
C13' C12' H12' 120.0 . .
C14' C13' C12' 120.0 . .
C14' C13' C40' 119.3(10) . .
C12' C13' C40' 119.9(11) . .
C15' C14' C13' 120.0 . .
C15' C14' H14' 120.0 . .
C13' C14' H14' 120.0 . .
C14' C15' C16' 120.0 . .
C14' C15' C17' 120.5(10) . .
C16' C15' C17' 119.4(10) . .
C15' C16' C11' 120.0 . .
C15' C16' H16' 120.0 . .
C11' C16' H16' 120.0 . .
O9' C17' O10' 123.5(15) . .
O9' C17' C15' 121.6(13) . .
O10' C17' C15' 114.9(14) . .
O9' C17' Cd1 93.0(10) . .
C15' C17' Cd1 145.2(11) . .
O12' C40' O11' 127(2) . .
O12' C40' C13' 117.0(14) . .
O11' C40' C13' 114.2(16) . .
O11' C40' O52 126(2) . .
C13' C40' O52 94.4(16) . .
O11' C40' Cd1' 119.6(15) . 6_557
C13' C40' Cd1' 124.4(10) . 6_557
O52 C40' Cd1' 64.9(12) . 6_557
C25 N1 C27 122.2(12) . .
C25 N1 C26 119.6(14) . .
C27 N1 C26 118.1(13) . .
C21 N2 C18 108.1(12) . .
C21 N2 Cd4 124.8(10) . .
C18 N2 Cd4 117.0(8) . .
C21 N2 Cd4 122.3(11) . 4_656
C18 N2 Cd4 127.2(8) . 4_656
C32 N3 C29 109.1(14) . .
C32 N3 Cd4 112.6(10) . 4_656
C29 N3 Cd4 127.0(10) . 4_656
C32 N3 Cd4 129.5(10) . .
C29 N3 Cd4 119.7(12) . .
C1 O1 Cd3 87.9(7) . .
C1 O2 Cd3' 108.3(12) . .
C1 O2 Cd3 89.3(8) . .
C9 O3 Cd1' 89.3(6) . .
C9 O3 Cd1 93.6(6) . .
C9 O4 Cd1' 90.3(5) . .
C9 O4 Cd1 91.3(5) . .
C8' O5' O51 86.0(16) . .
C8' O5' Cd2 142.4(15) . 5_557
O51 O5' Cd2 130.1(16) . 5_557
C8' O5' Cd2' 131.5(13) . 5_557
O51 O5' Cd2' 141.9(14) . 5_557
C8' O6' Cd1' 119.8(13) . 1_554
C8' O6' Cd1 120.3(13) . 1_554
C10 O7 Cd2' 89.6(13) . .
C10 O7 Cd2 84.4(13) . .
C10 O8 Cd2 93.9(9) . .
Cd2' O9 C17 130.4(12) 5_558 .
Cd2' O9 O13 112.9(15) 5_558 5_558
C17 O9 O13 97.5(13) . 5_558
C17 O9 Cd2 120.3(10) . 5_558
O13 O9 Cd2 129.6(13) 5_558 5_558
C17 O10 O12 114.9(12) . 5_557
C17 O10 Cd1 130.0(9) . .
O12 O10 Cd1 84.6(9) 5_557 .
C17 O10 Cd1' 135.1(9) . .
O12 O10 Cd1' 68.3(8) 5_557 .
C40 O12 O10 151.8(19) . 6_557
C40 O12 Cd1' 129.1(18) . 6_557
O10 O12 Cd1' 75.9(9) 6_557 6_557
C40 O12 Cd1 143.7(17) . 6_557
O10 O12 Cd1 60.9(8) 6_557 6_557
C8 O5 Cd2 127.1(14) . 5_557
C8 O5 Cd1 89.0(11) . 1_554
Cd2 O5 Cd1 98.5(5) 5_557 1_554
C8 O6 Cd1 100.4(16) . 1_554
C8 O6 Cd1' 104.5(16) . 1_554
C10 O7' Cd2 94.0(15) . .
C10 O7' Cd2' 88.7(14) . .
C10 O8' Cd2' 90.1(8) . .
C17' O9' Cd2' 132.6(11) . 5_558
C17' O9' Cd2 138.0(10) . 5_558
C17' O10' Cd1 125.4(13) . .
C17' O10' Cd1' 120.3(12) . .
C40' O11' Cd2 115.4(15) . 1_554
C40' O11' Cd2' 116.8(15) . 1_554
O52 O12' C40' 95(2) . .
O52 O12' Cd1' 129(2) . 6_557
C40' O12' Cd1' 136.0(16) . 6_557
O52 O12' Cd1 134(2) . 6_557
C40' O12' Cd1 131.3(15) . 6_557
O5' O51 Cl4 128(2) . 6_556
C8' O51 Cl4 121.8(18) . 6_556
C8' O51 Cd2 63.8(11) . 5_557
Cl4 O51 Cd2 117.6(16) 6_556 5_557
C40' O52 Cd1' 75.1(14) . 6_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C40 1.17(3) .
O11 Cd2' 2.236(14) 1_554
O11 Cd2 2.436(17) 1_554
Cd1 Cd1' 0.692(2) .
Cd1 O10' 1.596(18) .
Cd1 O12' 2.24(2) 5_557
Cd1 O10 2.272(14) .
Cd1 O15 2.31(2) .
Cd1 O6 2.321(18) 1_556
Cd1 O6' 2.352(19) 1_556
Cd1 O3 2.387(9) .
Cd1 O4 2.460(8) .
Cd1 O5 2.536(12) 1_556
Cd1 C17' 2.553(18) .
Cd1 O12 2.590(18) 5_557
Cd1' O12' 1.57(2) 5_557
Cd1' O10' 2.212(18) .
Cd1' O6' 2.223(18) 1_556
Cd1' O12 2.344(18) 5_557
Cd1' O4 2.364(7) .
Cd1' O3 2.365(8) .
Cd1' O6 2.393(18) 1_556
Cd1' O52 2.43(3) 5_557
Cd1' O10 2.447(13) .
Cd1' C40' 2.59(2) 5_557
Cd1' C9 2.680(9) .
Cd2 Cd2' 1.058(2) .
Cd2 O5' 1.420(12) 6_557
Cd2 O9 2.164(18) 6_558
Cd2 O11' 2.219(15) 1_556
Cd2 O7' 2.31(3) .
Cd2 O5 2.319(14) 6_557
Cd2 O8 2.352(15) .
Cd2 C8' 2.368(18) 6_557
Cd2 O11 2.436(17) 1_556
Cd2 O7 2.54(2) .
Cd2 O51 2.56(3) 6_557
Cd2 O9' 2.564(10) 6_558
Cd3 Cd3' 0.80(3) .
Cd3 O2 2.296(9) 3_565
Cd3 O2 2.296(9) 2_665
Cd3 O2 2.296(9) .
Cd3 O1 2.361(9) 3_565
Cd3 O1 2.361(9) .
Cd3 O1 2.361(9) 2_665
Cd3 C1 2.624(13) 3_565
Cd3 C1 2.624(13) .
Cd3 C1 2.624(13) 2_665
Cd3' O2 2.088(9) 3_565
Cd3' O2 2.088(9) 2_665
Cd3' O2 2.088(9) .
Cd4 Cd4 1.705(4) 4_656
Cd4 N2 2.060(12) .
Cd4 N3 2.172(12) 4_656
Cd4 N3 2.315(13) .
Cd4 N2 2.456(14) 4_656
Cd4 O14 2.542(10) .
Cd2' O9 1.217(18) 6_558
Cd2' O11 2.236(15) 1_556
Cd2' O9' 2.240(10) 6_558
Cd2' O13 2.270(18) .
Cd2' C17 2.29(3) 6_558
Cd2' O8' 2.344(15) .
Cd2' O7 2.40(2) .
Cd2' O5' 2.405(12) 6_557
Cd2' O7' 2.40(3) .
Cd2' O11' 2.599(17) 1_556
C1 O1 1.237(15) .
C1 O2 1.300(13) .
C1 C2 1.550(15) .
C2 C3 1.25(2) .
C2 C3' 1.3900 .
C2 C7 1.3900 .
C3' C4' 1.3900 .
C3' H3' 0.9500 .
C4' C5' 1.3900 .
C4' C8' 1.605(17) .
C5' C6 1.3900 .
C5' H5' 0.9500 .
C6 C7 1.3900 .
C6 C5 1.40(3) .
C6 C9 1.458(11) .
C7 H7 0.9500 .
C3 C4 1.42(3) .
C3 H3 0.9500 .
C4 C5 1.42(3) .
C4 C8 1.48(3) .
C5 H5 0.9500 .
C8 O6 1.19(3) .
C8 O5 1.21(2) .
C9 O4 1.248(13) .
C9 O3 1.290(12) .
C10 O8 1.23(2) .
C10 O7 1.27(3) .
C10 O7' 1.30(3) .
C10 O8' 1.35(2) .
C10 C11' 1.484(13) .
C10 C11 1.495(11) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 C40 1.52(2) .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 C17 1.5019 .
C16 H16 0.9500 .
C17 O9 1.308(18) .
C17 O10 1.319(16) .
C17 Cd2' 2.293(9) 5_558
C18 C33 1.339(19) 4_656
C18 C19 1.3970 .
C18 N2 1.430(15) .
C19 C20 1.416(19) .
C19 H19 0.9500 .
C20 C21 1.40(2) .
C20 H20 0.9500 .
C21 C22 1.36(2) .
C21 N2 1.400(17) .
C22 C29 1.43(2) .
C22 C23 1.48(2) .
C23 C24 1.36(2) .
C23 C28 1.37(2) .
C24 C25 1.347(19) .
C24 H24 0.9500 .
C25 N1 1.299(17) .
C25 H25 0.9500 .
C26 N1 1.549(18) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 N1 1.364(19) .
C27 C28 1.37(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N3 1.434(19) .
C29 C30 1.48(2) .
C30 C31 1.38(2) .
C30 H30 0.9500 .
C31 C32 1.47(2) .
C31 H31 0.9500 .
C32 N3 1.36(2) .
C32 C33 1.41(2) .
C33 C18 1.34(2) 4_656
C33 C34 1.49(2) .
C38 C34 1.37(2) .
C38 C39 1.40(3) .
C38 H38 0.9500 .
C34 C35 1.37(3) .
C35 C36 1.56(3) .
C35 H35 0.9500 .
C36 N4 1.16(2) .
C36 H36 0.9500 .
N4 C39 1.32(2) .
N4 C37 1.42(2) .
C39 H39 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C40 O12 1.21(3) .
C8' O5' 1.08(2) .
C8' O6' 1.28(2) .
C8' O51 1.71(3) .
C8' Cd2 2.368(18) 5_557
C11' C12' 1.3900 .
C11' C16' 1.3900 .
C12' C13' 1.3900 .
C12' H12' 0.9500 .
C13' C14' 1.3900 .
C13' C40' 1.51(2) .
C14' C15' 1.3900 .
C14' H14' 0.9500 .
C15' C16' 1.3900 .
C15' C17' 1.473(19) .
C16' H16' 0.9500 .
C17' O9' 1.25(2) .
C17' O10' 1.27(2) .
C40' O12' 1.224(10) .
C40' O11' 1.239(10) .
C40' O52 1.73(4) .
C40' Cd1' 2.59(2) 6_557
Cl2 Cl3 2.18(4) .
N2 Cd4 2.456(14) 4_656
N3 Cd4 2.172(12) 4_656
O5' O51 1.40(3) .
O5' Cd2 1.420(12) 5_557
O5' Cd2' 2.405(12) 5_557
O6' Cd1' 2.223(18) 1_554
O6' Cd1 2.352(19) 1_554
O9 Cd2' 1.217(18) 5_558
O9 O13 1.50(2) 5_558
O9 Cd2 2.164(18) 5_558
O10 O12 1.47(2) 5_557
O12 O10 1.47(2) 6_557
O12 Cd1' 2.344(18) 6_557
O12 Cd1 2.590(18) 6_557
O13 O9 1.50(2) 6_558
O5 Cd2 2.319(14) 5_557
O5 Cd1 2.536(12) 1_554
O6 Cd1 2.321(17) 1_554
O6 Cd1' 2.393(18) 1_554
O9' Cd2' 2.240(10) 5_558
O9' Cd2 2.564(10) 5_558
O11' Cd2 2.219(15) 1_554
O11' Cd2' 2.599(16) 1_554
O12' O52 1.12(3) .
O12' Cd1' 1.57(2) 6_557
O12' Cd1 2.24(2) 6_557
Cl4 O51 2.01(5) 5_556
O51 Cl4 2.01(5) 6_556
O51 Cd2 2.56(3) 5_557
O52 Cd1' 2.43(3) 6_557
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 891 319 ' '
2 0.000 0.500 0.000 245 84 ' '
3 0.163 0.637 0.438 16 5 ' '
4 0.500 1.000 0.000 245 82 ' '
5 0.500 0.500 1.000 245 83 ' '
6 0.363 0.526 0.438 16 3 ' '
7 0.474 0.837 0.438 16 4 ' '
8 0.526 0.163 0.562 16 3 ' '
9 0.637 0.474 0.562 16 3 ' '
10 0.837 0.363 0.562 16 2 ' '
