#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513366.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_4513366
loop_
_publ_author_name
'Hu, Yu-Jing'
'Yang, Jin'
'Liu, Ying-Ying'
'Song, Shuyan'
'Ma, Jian-Fang'
_publ_section_title
;
 A Family of Capsule-Based Coordination Polymers Constructed from a New
 Tetrakis(1,2,4-triazol-ylmethyl)resorcin[4]arene Cavitand and Varied
 Dicarboxylates for Selective Metal-Ion Exchange and Luminescent
 Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3822
_journal_paper_doi               10.1021/acs.cgd.5b00469
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C62 H66 Cd N14 O16'
_chemical_formula_sum            'C62 H66 Cd N14 O16'
_chemical_formula_weight         1375.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.582(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6645(7)
_cell_length_b                   16.7527(5)
_cell_length_c                   19.1286(8)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1471
_cell_measurement_theta_min      3.0389
_cell_volume                     6410.2(4)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11663
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+3.7617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                8370
_reflns_number_total             11663
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00469_si_002.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 4513365--4513370.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4513366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.3528(2) -0.0453(3) 0.9683(2) 0.0406(9) Uani 1 1 d .
C2 C 0.4094(2) -0.0153(3) 1.0262(2) 0.0459(10) Uani 1 1 d .
C3 C 0.4516(2) -0.0650(3) 1.0832(2) 0.0425(10) Uani 1 1 d .
C4 C 0.43471(19) -0.1447(3) 1.0812(2) 0.0416(10) Uani 1 1 d .
H4 H 0.4625 -0.1781 1.1190 0.050 Uiso 1 1 calc R
C5 C 0.37859(19) -0.1772(2) 1.0258(2) 0.0369(9) Uani 1 1 d .
C6 C 0.33705(18) -0.1250(3) 0.9702(2) 0.0376(9) Uani 1 1 d .
C7 C 0.19875(18) -0.2619(2) 1.0643(2) 0.0302(8) Uani 1 1 d .
C8 C 0.24378(19) -0.2587(2) 1.0281(2) 0.0340(8) Uani 1 1 d .
C9 C 0.31208(19) -0.2712(2) 1.0666(2) 0.0337(8) Uani 1 1 d .
C10 C 0.33446(18) -0.2856(2) 1.1442(2) 0.0333(8) Uani 1 1 d .
H10 H 0.3799 -0.2943 1.1711 0.040 Uiso 1 1 calc R
C11 C 0.29194(18) -0.2875(2) 1.1826(2) 0.0323(8) Uani 1 1 d .
C12 C 0.22458(18) -0.2749(2) 1.1416(2) 0.0315(8) Uani 1 1 d .
C13 C 0.2928(2) -0.1053(3) 1.3551(2) 0.0400(9) Uani 1 1 d .
C14 C 0.28037(19) -0.1780(2) 1.3171(2) 0.0367(9) Uani 1 1 d .
C15 C 0.33213(18) -0.2203(2) 1.3069(2) 0.0346(9) Uani 1 1 d .
C16 C 0.39518(19) -0.1853(3) 1.3329(2) 0.0384(9) Uani 1 1 d .
H16 H 0.4298 -0.2125 1.3259 0.046 Uiso 1 1 calc R
C17 C 0.4086(2) -0.1122(3) 1.3686(2) 0.0414(9) Uani 1 1 d .
C18 C 0.3565(2) -0.0731(3) 1.3796(2) 0.0431(10) Uani 1 1 d .
C19 C 0.4394(2) 0.1058(3) 1.2581(3) 0.0561(12) Uani 1 1 d .
C20 C 0.4467(2) 0.0569(3) 1.3197(3) 0.0543(12) Uani 1 1 d .
C21 C 0.4742(2) -0.0185(3) 1.3274(3) 0.0473(11) Uani 1 1 d .
C22 C 0.4950(2) -0.0444(3) 1.2705(3) 0.0471(11) Uani 1 1 d .
H22 H 0.5132 -0.0953 1.2747 0.056 Uiso 1 1 calc R
C23 C 0.4902(2) 0.0016(3) 1.2080(3) 0.0480(11) Uani 1 1 d .
C24 C 0.4605(2) 0.0770(3) 1.2027(3) 0.0548(12) Uani 1 1 d .
C25 C 0.22221(19) -0.1679(3) 0.9258(2) 0.0404(9) Uani 1 1 d .
H25A H 0.2212 -0.1309 0.9643 0.048 Uiso 1 1 calc R
H25B H 0.1834 -0.1574 0.8800 0.048 Uiso 1 1 calc R
C26 C 0.35897(19) -0.2643(2) 1.0251(2) 0.0386(9) Uani 1 1 d .
C27 C 0.4193(2) -0.3205(3) 1.0563(3) 0.0495(11) Uani 1 1 d .
H27A H 0.4040 -0.3745 1.0546 0.074 Uiso 1 1 calc R
H27B H 0.4459 -0.3062 1.1077 0.074 Uiso 1 1 calc R
H27C H 0.4457 -0.3159 1.0261 0.074 Uiso 1 1 calc R
C28 C 0.17482(19) -0.2080(3) 1.2170(2) 0.0403(9) Uani 1 1 d .
H28A H 0.1288 -0.2013 1.2118 0.048 Uiso 1 1 calc R
H28B H 0.1868 -0.1622 1.1938 0.048 Uiso 1 1 calc R
C29 C 0.31707(19) -0.3021(2) 1.2680(2) 0.0364(9) Uani 1 1 d .
C30 C 0.3760(2) -0.3594(3) 1.2970(2) 0.0472(10) Uani 1 1 d .
H30A H 0.3637 -0.4093 1.2707 0.071 Uiso 1 1 calc R
H30B H 0.3882 -0.3680 1.3503 0.071 Uiso 1 1 calc R
H30C H 0.4133 -0.3370 1.2884 0.071 Uiso 1 1 calc R
C31 C 0.3661(2) 0.0678(3) 1.3780(3) 0.0617(13) Uani 1 1 d .
H31A H 0.3499 0.1116 1.3994 0.074 Uiso 1 1 calc R
H31B H 0.3345 0.0600 1.3264 0.074 Uiso 1 1 calc R
C32 C 0.4768(2) -0.0716(3) 1.3927(2) 0.0490(11) Uani 1 1 d .
C33 C 0.5353(2) -0.1302(3) 1.4192(3) 0.0632(13) Uani 1 1 d .
H33A H 0.5335 -0.1615 1.4604 0.095 Uiso 1 1 calc R
H33B H 0.5767 -0.1011 1.4358 0.095 Uiso 1 1 calc R
H33C H 0.5326 -0.1647 1.3781 0.095 Uiso 1 1 calc R
C34 C 0.4057(3) 0.1172(3) 1.0720(3) 0.0665(14) Uani 1 1 d .
H34A H 0.3929 0.1685 1.0471 0.080 Uiso 1 1 calc R
H34B H 0.3669 0.0950 1.0786 0.080 Uiso 1 1 calc R
C35 C 0.5122(2) -0.0286(3) 1.1463(3) 0.0488(11) Uani 1 1 d .
C36 C 0.5714(2) -0.0864(3) 1.1752(3) 0.0565(12) Uani 1 1 d .
H36A H 0.5827 -0.1033 1.1336 0.085 Uiso 1 1 calc R
H36B H 0.5594 -0.1321 1.1976 0.085 Uiso 1 1 calc R
H36C H 0.6091 -0.0602 1.2124 0.085 Uiso 1 1 calc R
C37 C 0.3106(2) 0.0088(3) 0.9047(3) 0.0497(11) Uani 1 1 d .
H37A H 0.3356 0.0572 0.9056 0.060 Uiso 1 1 calc R
H37B H 0.3017 -0.0177 0.8567 0.060 Uiso 1 1 calc R
C38 C 0.12427(19) -0.2566(2) 1.0197(2) 0.0381(9) Uani 1 1 d .
H38A H 0.1129 -0.2879 0.9738 0.046 Uiso 1 1 calc R
H38B H 0.1012 -0.2797 1.0494 0.046 Uiso 1 1 calc R
C39 C 0.2380(2) -0.0655(3) 1.3728(2) 0.0488(11) Uani 1 1 d .
H39A H 0.2184 -0.1041 1.3961 0.059 Uiso 1 1 calc R
H39B H 0.2572 -0.0229 1.4091 0.059 Uiso 1 1 calc R
C40 C 0.4125(3) 0.1896(3) 1.2519(4) 0.0799(17) Uani 1 1 d .
H40A H 0.4138 0.2064 1.3010 0.096 Uiso 1 1 calc R
H40B H 0.4410 0.2252 1.2377 0.096 Uiso 1 1 calc R
C41 C 0.1829(3) 0.0766(4) 0.9557(3) 0.0701(15) Uani 1 1 d .
H41 H 0.1664 0.1010 0.9886 0.084 Uiso 1 1 calc R
C42 C 0.1857(2) 0.0195(3) 0.8610(3) 0.0472(10) Uani 1 1 d .
H42 H 0.1740 -0.0047 0.8139 0.057 Uiso 1 1 calc R
C43 C 0.0828(2) -0.0553(3) 1.0136(3) 0.0544(12) Uani 1 1 d .
H43 H 0.0829 -0.0055 1.0353 0.065 Uiso 1 1 calc R
C44 C 0.0630(2) -0.1454(3) 0.9329(2) 0.0443(10) Uani 1 1 d .
H44 H 0.0474 -0.1743 0.8879 0.053 Uiso 1 1 calc R
C45 C 0.1363(3) 0.0355(3) 1.2064(3) 0.0713(15) Uani 1 1 d .
H45 H 0.1284 0.0700 1.1658 0.086 Uiso 1 1 calc R
C46 C 0.1205(2) -0.0477(3) 1.2787(3) 0.0531(11) Uani 1 1 d .
H46 H 0.1005 -0.0836 1.3006 0.064 Uiso 1 1 calc R
C47 C 0.2579(7) 0.2448(8) 1.1095(6) 0.168(5) Uani 1 1 d .
H47 H 0.2309 0.2776 1.0705 0.201 Uiso 1 1 calc R
C48 C 0.2915(4) 0.1492(5) 1.1819(5) 0.119(3) Uani 1 1 d .
H48 H 0.2936 0.1008 1.2065 0.143 Uiso 1 1 calc R
C49 C 0.0262(3) -0.0447(3) 0.7053(4) 0.0623(14) Uani 1 1 d .
C50 C 0.0068(2) -0.1022(3) 0.6381(3) 0.0499(11) Uani 1 1 d .
C51 C -0.0114(3) -0.0762(3) 0.5649(3) 0.0695(15) Uani 1 1 d .
H51 H -0.0097 -0.0220 0.5552 0.083 Uiso 1 1 calc R
C52 C -0.0320(3) -0.1292(3) 0.5058(3) 0.0723(15) Uani 1 1 d .
H52 H -0.0439 -0.1107 0.4565 0.087 Uiso 1 1 calc R
C53 C -0.0352(3) -0.2099(3) 0.5189(3) 0.0608(13) Uani 1 1 d .
H53 H -0.0502 -0.2457 0.4787 0.073 Uiso 1 1 calc R
C54 C -0.0157(2) -0.2369(3) 0.5934(3) 0.0445(10) Uani 1 1 d .
C55 C 0.0053(2) -0.1829(2) 0.6517(3) 0.0441(10) Uani 1 1 d .
H55 H 0.0188 -0.2010 0.7013 0.053 Uiso 1 1 calc R
C56 C -0.0190(2) -0.3241(3) 0.6100(3) 0.0475(10) Uani 1 1 d .
C57 C 0.1684(5) -0.4720(5) 1.0254(4) 0.126(3) Uani 1 1 d .
H57A H 0.1874 -0.4820 0.9884 0.190 Uiso 1 1 calc R
H57B H 0.1584 -0.4162 1.0256 0.190 Uiso 1 1 calc R
H57C H 0.1280 -0.5024 1.0131 0.190 Uiso 1 1 calc R
C58 C 0.2813(7) -0.5137(7) 1.1042(7) 0.180(5) Uani 1 1 d .
H58A H 0.2816 -0.5171 1.0542 0.270 Uiso 1 1 calc R
H58B H 0.2950 -0.5640 1.1296 0.270 Uiso 1 1 calc R
H58C H 0.3116 -0.4727 1.1322 0.270 Uiso 1 1 calc R
C59 C 0.2020(6) -0.4890(7) 1.1586(6) 0.158(5) Uani 1 1 d .
H59 H 0.1597 -0.4704 1.1523 0.190 Uiso 1 1 calc R
N1 N 0.24764(17) 0.0300(2) 0.91002(19) 0.0438(8) Uani 1 1 d .
N2 N 0.2468(2) 0.0677(3) 0.9720(2) 0.0702(12) Uani 1 1 d .
N3 N 0.14294(18) 0.0481(2) 0.8882(2) 0.0530(9) Uani 1 1 d .
N4 N 0.10101(16) -0.17502(19) 0.99957(18) 0.0387(8) Uani 1 1 d .
N5 N 0.1142(2) -0.1174(2) 1.0530(2) 0.0534(10) Uani 1 1 d .
N6 N 0.05039(18) -0.0697(2) 0.9388(2) 0.0475(9) Uani 1 1 d .
N7 N 0.18495(17) -0.0321(2) 1.3052(2) 0.0454(9) Uani 1 1 d .
N8 N 0.1965(2) 0.0223(3) 1.2595(3) 0.0779(14) Uani 1 1 d .
N9 N 0.0883(2) -0.0062(2) 1.2176(2) 0.0569(10) Uani 1 1 d .
N10 N 0.3435(3) 0.1963(3) 1.1960(3) 0.0847(15) Uani 1 1 d .
N11 N 0.3225(7) 0.2599(6) 1.1515(6) 0.208(5) Uani 1 1 d .
N12 N 0.2368(4) 0.1770(7) 1.1302(5) 0.150(3) Uani 1 1 d .
N13 N 0.2153(4) -0.4950(4) 1.0990(3) 0.0969(17) Uani 1 1 d .
O1 O 0.04180(19) -0.0737(2) 0.7693(2) 0.0707(10) Uani 1 1 d .
O2 O 0.0225(3) 0.0281(2) 0.6922(3) 0.1032(16) Uani 1 1 d .
O1W O -0.0285(2) 0.1822(3) 0.6642(2) 0.0894(13) Uani 1 1 d .
O3 O -0.00284(17) -0.34396(17) 0.67789(18) 0.0568(8) Uani 1 1 d .
O4 O -0.03797(17) -0.37363(19) 0.55740(19) 0.0597(8) Uani 1 1 d .
O5 O 0.28097(13) -0.15369(17) 0.91124(14) 0.0422(7) Uani 1 1 d .
O6 O 0.21784(13) -0.24623(16) 0.95000(14) 0.0395(6) Uani 1 1 d .
O7 O 0.17976(13) -0.27770(16) 1.17813(14) 0.0382(6) Uani 1 1 d .
O8 O 0.21678(12) -0.20983(17) 1.29571(14) 0.0398(6) Uani 1 1 d .
O9 O 0.36837(16) -0.0019(2) 1.41996(18) 0.0554(8) Uani 1 1 d .
O10 O 0.42933(17) 0.0891(2) 1.3767(2) 0.0662(10) Uani 1 1 d .
O11 O 0.45733(17) 0.12881(19) 1.1440(2) 0.0649(9) Uani 1 1 d .
O12 O 0.42506(16) 0.0652(2) 1.02476(19) 0.0587(8) Uani 1 1 d .
O13 O 0.2401(5) -0.5057(6) 1.2233(4) 0.189(4) Uani 1 1 d .
Cd1 Cd 0.027945(15) 0.023005(17) 0.843376(17) 0.04335(13) Uani 1 1 d .
N14 N 0.1879(9) 0.2569(11) 1.3134(11) 0.285(7) Uiso 1 1 d .
O14 O 0.3083(10) 0.2629(11) 1.3845(11) 0.368(9) Uiso 1 1 d .
C61 C 0.1503(10) 0.2891(15) 1.2453(12) 0.397(16) Uiso 1 1 d D
H61A H 0.1778 0.3229 1.2286 0.596 Uiso 1 1 calc R
H61B H 0.1148 0.3201 1.2499 0.596 Uiso 1 1 calc R
H61C H 0.1317 0.2472 1.2090 0.596 Uiso 1 1 calc R
C60 C 0.1876(9) 0.2110(13) 1.3652(11) 0.346(13) Uiso 1 1 d D
H60A H 0.2316 0.2087 1.4042 0.519 Uiso 1 1 calc R
H60B H 0.1742 0.1585 1.3449 0.519 Uiso 1 1 calc R
H60C H 0.1567 0.2307 1.3861 0.519 Uiso 1 1 calc R
C62 C 0.2702(8) 0.2805(11) 1.3262(12) 0.266(9) Uiso 1 1 d D
H62 H 0.2817 0.3049 1.2893 0.320 Uiso 1 1 calc R
O2W O 0.1111(8) 0.1511(9) 1.0923(9) 0.173(5) Uiso 0.50 1 d P
O3W O 0.2983(11) -0.0538(14) 1.1549(12) 0.248(9) Uiso 0.50 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 118.5(4) . .
C6 C1 C37 121.5(4) . .
C2 C1 C37 120.0(4) . .
O12 C2 C1 118.6(4) . .
O12 C2 C3 120.1(4) . .
C1 C2 C3 121.2(4) . .
C4 C3 C2 117.9(4) . .
C4 C3 C35 123.1(4) . .
C2 C3 C35 118.9(4) . .
C3 C4 C5 123.3(4) . .
C3 C4 H4 118.4 . .
C5 C4 H4 118.4 . .
C4 C5 C6 117.1(4) . .
C4 C5 C26 123.1(4) . .
C6 C5 C26 119.8(4) . .
C1 C6 O5 117.4(3) . .
C1 C6 C5 121.9(4) . .
O5 C6 C5 120.4(4) . .
C12 C7 C8 117.6(3) . .
C12 C7 C38 121.3(3) . .
C8 C7 C38 121.0(3) . .
C9 C8 O6 119.9(3) . .
C9 C8 C7 122.3(3) . .
O6 C8 C7 117.8(3) . .
C8 C9 C10 117.0(3) . .
C8 C9 C26 120.1(3) . .
C10 C9 C26 122.8(3) . .
C11 C10 C9 122.7(3) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C12 C11 C10 117.9(3) . .
C12 C11 C29 119.7(3) . .
C10 C11 C29 122.4(3) . .
C11 C12 C7 122.4(3) . .
C11 C12 O7 119.8(3) . .
C7 C12 O7 117.8(3) . .
C18 C13 C14 119.0(4) . .
C18 C13 C39 121.3(4) . .
C14 C13 C39 119.6(4) . .
O8 C14 C13 117.5(3) . .
O8 C14 C15 121.6(4) . .
C13 C14 C15 120.7(4) . .
C16 C15 C14 117.8(4) . .
C16 C15 C29 123.1(3) . .
C14 C15 C29 119.1(3) . .
C17 C16 C15 122.8(4) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C16 C17 C18 117.8(4) . .
C16 C17 C32 122.7(4) . .
C18 C17 C32 119.4(4) . .
C13 C18 C17 121.8(4) . .
C13 C18 O9 118.0(4) . .
C17 C18 O9 120.2(4) . .
C24 C19 C20 118.5(4) . .
C24 C19 C40 119.5(5) . .
C20 C19 C40 121.9(5) . .
C21 C20 O10 120.5(5) . .
C21 C20 C19 122.1(4) . .
O10 C20 C19 117.3(4) . .
C20 C21 C22 117.2(4) . .
C20 C21 C32 120.1(4) . .
C22 C21 C32 122.6(4) . .
C23 C22 C21 123.8(4) . .
C23 C22 H22 118.1 . .
C21 C22 H22 118.1 . .
C22 C23 C24 116.2(4) . .
C22 C23 C35 122.8(4) . .
C24 C23 C35 120.9(4) . .
C19 C24 O11 117.8(4) . .
C19 C24 C23 122.1(4) . .
O11 C24 C23 119.8(5) . .
O6 C25 O5 113.5(3) . .
O6 C25 H25A 108.9 . .
O5 C25 H25A 108.9 . .
O6 C25 H25B 108.9 . .
O5 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
C9 C26 C5 108.1(3) . .
C9 C26 C27 113.1(3) . .
C5 C26 C27 113.1(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O7 C28 O8 113.1(3) . .
O7 C28 H28A 109.0 . .
O8 C28 H28A 109.0 . .
O7 C28 H28B 109.0 . .
O8 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C30 C29 C11 113.2(3) . .
C30 C29 C15 113.2(3) . .
C11 C29 C15 107.3(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O9 C31 O10 113.2(4) . .
O9 C31 H31A 108.9 . .
O10 C31 H31A 108.9 . .
O9 C31 H31B 108.9 . .
O10 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C21 C32 C33 114.4(4) . .
C21 C32 C17 106.7(3) . .
C33 C32 C17 113.4(4) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O11 C34 O12 112.7(4) . .
O11 C34 H34A 109.1 . .
O12 C34 H34A 109.1 . .
O11 C34 H34B 109.1 . .
O12 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C23 C35 C3 108.4(3) . .
C23 C35 C36 113.6(4) . .
C3 C35 C36 112.2(4) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 C1 112.6(3) . .
N1 C37 H37A 109.1 . .
C1 C37 H37A 109.1 . .
N1 C37 H37B 109.1 . .
C1 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
N4 C38 C7 113.0(3) . .
N4 C38 H38A 109.0 . .
C7 C38 H38A 109.0 . .
N4 C38 H38B 109.0 . .
C7 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
N7 C39 C13 112.8(3) . .
N7 C39 H39A 109.0 . .
C13 C39 H39A 109.0 . .
N7 C39 H39B 109.0 . .
C13 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
N10 C40 C19 112.6(4) . .
N10 C40 H40A 109.1 . .
C19 C40 H40A 109.1 . .
N10 C40 H40B 109.1 . .
C19 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
N2 C41 N3 115.2(5) . .
N2 C41 H41 122.4 . .
N3 C41 H41 122.4 . .
N3 C42 N1 110.4(4) . .
N3 C42 H42 124.8 . .
N1 C42 H42 124.8 . .
N5 C43 N6 114.2(4) . .
N5 C43 H43 122.9 . .
N6 C43 H43 122.9 . .
N6 C44 N4 110.6(4) . .
N6 C44 H44 124.7 . .
N4 C44 H44 124.7 . .
N8 C45 N9 112.6(5) . .
N8 C45 H45 123.7 . .
N9 C45 H45 123.7 . .
N9 C46 N7 111.2(4) . .
N9 C46 H46 124.4 . .
N7 C46 H46 124.4 . .
N12 C47 N11 112.2(9) . .
N12 C47 H47 123.9 . .
N11 C47 H47 123.9 . .
N12 C48 N10 113.5(9) . .
N12 C48 H48 123.3 . .
N10 C48 H48 123.3 . .
O1 C49 O2 123.9(5) . .
O1 C49 C50 117.8(4) . .
O2 C49 C50 118.2(6) . .
C51 C50 C55 119.0(5) . .
C51 C50 C49 122.4(5) . .
C55 C50 C49 118.5(4) . .
C52 C51 C50 120.8(5) . .
C52 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C51 C52 C53 120.5(5) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C52 C53 C54 119.0(5) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C55 C54 C53 119.4(4) . .
C55 C54 C56 119.9(4) . .
C53 C54 C56 120.7(4) . .
C54 C55 C50 121.3(4) . .
C54 C55 H55 119.4 . .
C50 C55 H55 119.4 . .
O4 C56 O3 122.3(4) . .
O4 C56 C54 120.3(4) . .
O3 C56 C54 117.4(4) . .
O4 C56 Cd1 66.3(2) . 2_546
O3 C56 Cd1 56.1(2) . 2_546
C54 C56 Cd1 172.5(3) . 2_546
N13 C57 H57A 109.5 . .
N13 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N13 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N13 C58 H58A 109.5 . .
N13 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N13 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O13 C59 N13 125.7(13) . .
O13 C59 H59 117.1 . .
N13 C59 H59 117.1 . .
C42 N1 N2 109.4(4) . .
C42 N1 C37 130.1(4) . .
N2 N1 C37 120.4(4) . .
C41 N2 N1 102.4(4) . .
C42 N3 C41 102.6(4) . .
C42 N3 Cd1 127.1(3) . .
C41 N3 Cd1 128.5(3) . .
C44 N4 N5 109.5(3) . .
C44 N4 C38 129.2(3) . .
N5 N4 C38 121.2(3) . .
C43 N5 N4 102.7(4) . .
C44 N6 C43 102.9(3) . .
C44 N6 Cd1 124.8(3) . .
C43 N6 Cd1 125.8(3) . .
C46 N7 N8 108.5(4) . .
C46 N7 C39 128.2(4) . .
N8 N7 C39 123.3(4) . .
C45 N8 N7 103.7(4) . .
C46 N9 C45 103.9(4) . .
C46 N9 Cd1 118.8(3) . 3_557
C45 N9 Cd1 137.2(3) . 3_557
C48 N10 N11 107.0(8) . .
C48 N10 C40 130.8(6) . .
N11 N10 C40 122.0(8) . .
N10 N11 C47 104.8(10) . .
C48 N12 C47 102.3(10) . .
C59 N13 C58 121.1(9) . .
C59 N13 C57 122.3(9) . .
C58 N13 C57 116.0(8) . .
C49 O1 Cd1 106.8(3) . .
C56 O3 Cd1 97.0(3) . 2_546
C56 O4 Cd1 86.7(3) . 2_546
C6 O5 C25 117.9(3) . .
C8 O6 C25 116.3(3) . .
C12 O7 C28 116.4(3) . .
C14 O8 C28 117.5(3) . .
C18 O9 C31 115.9(4) . .
C20 O10 C31 117.9(3) . .
C24 O11 C34 118.2(4) . .
C2 O12 C34 116.4(3) . .
O1 Cd1 O3 131.99(14) . 2_556
O1 Cd1 N6 88.57(15) . .
O3 Cd1 N6 139.43(13) 2_556 .
O1 Cd1 N3 88.81(14) . .
O3 Cd1 N3 92.13(13) 2_556 .
N6 Cd1 N3 87.68(13) . .
O1 Cd1 N9 88.73(14) . 3_557
O3 Cd1 N9 83.82(13) 2_556 3_557
N6 Cd1 N9 99.95(14) . 3_557
N3 Cd1 N9 171.93(14) . 3_557
O1 Cd1 O4 167.98(13) . 2_556
O3 Cd1 O4 53.90(11) 2_556 2_556
N6 Cd1 O4 86.27(12) . 2_556
N3 Cd1 O4 80.14(12) . 2_556
N9 Cd1 O4 102.85(13) 3_557 2_556
O1 Cd1 C56 157.14(15) . 2_556
O3 Cd1 C56 26.96(12) 2_556 2_556
N6 Cd1 C56 113.05(14) . 2_556
N3 Cd1 C56 84.92(13) . 2_556
N9 Cd1 C56 94.42(13) 3_557 2_556
O4 Cd1 C56 26.96(12) 2_556 2_556
C60 N14 C61 145(2) . .
C60 N14 C62 110.0(15) . .
C61 N14 C62 104.3(14) . .
N14 C61 H61A 109.5 . .
N14 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N14 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N14 C60 H60A 109.5 . .
N14 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N14 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O14 C62 N14 113.2(18) . .
O14 C62 H62 123.4 . .
N14 C62 H62 123.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.382(6) .
C1 C2 1.394(6) .
C1 C37 1.510(6) .
C2 O12 1.394(5) .
C2 C3 1.397(6) .
C3 C4 1.380(6) .
C3 C35 1.528(6) .
C4 C5 1.382(5) .
C4 H4 0.9300 .
C5 C6 1.403(6) .
C5 C26 1.519(6) .
C6 O5 1.388(4) .
C7 C12 1.383(5) .
C7 C8 1.397(5) .
C7 C38 1.511(5) .
C8 C9 1.393(5) .
C8 O6 1.396(4) .
C9 C10 1.393(5) .
C9 C26 1.515(5) .
C10 C11 1.383(5) .
C10 H10 0.9300 .
C11 C12 1.382(5) .
C11 C29 1.530(5) .
C12 O7 1.398(4) .
C13 C18 1.387(6) .
C13 C14 1.391(6) .
C13 C39 1.509(6) .
C14 O8 1.384(5) .
C14 C15 1.401(5) .
C15 C16 1.391(5) .
C15 C29 1.533(6) .
C16 C17 1.378(6) .
C16 H16 0.9300 .
C17 C18 1.388(6) .
C17 C32 1.530(6) .
C18 O9 1.390(5) .
C19 C24 1.392(7) .
C19 C20 1.393(7) .
C19 C40 1.506(7) .
C20 C21 1.381(7) .
C20 O10 1.391(6) .
C21 C22 1.396(6) .
C21 C32 1.518(7) .
C22 C23 1.391(7) .
C22 H22 0.9300 .
C23 C24 1.404(7) .
C23 C35 1.519(7) .
C24 O11 1.399(6) .
C25 O6 1.406(5) .
C25 O5 1.424(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.533(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O7 1.411(5) .
C28 O8 1.429(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.522(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O9 1.407(6) .
C31 O10 1.425(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.528(7) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O11 1.415(6) .
C34 O12 1.429(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.531(6) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N1 1.451(5) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N4 1.456(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 N7 1.471(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N10 1.470(8) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N2 1.304(6) .
C41 N3 1.336(6) .
C41 H41 0.9300 .
C42 N3 1.315(6) .
C42 N1 1.320(5) .
C42 H42 0.9300 .
C43 N5 1.312(6) .
C43 N6 1.351(6) .
C43 H43 0.9300 .
C44 N6 1.313(5) .
C44 N4 1.321(5) .
C44 H44 0.9300 .
C45 N8 1.328(7) .
C45 N9 1.337(7) .
C45 H45 0.9300 .
C46 N9 1.307(6) .
C46 N7 1.315(6) .
C46 H46 0.9300 .
C47 N12 1.339(15) .
C47 N11 1.344(15) .
C47 H47 0.9300 .
C48 N12 1.304(10) .
C48 N10 1.317(9) .
C48 H48 0.9300 .
C49 O1 1.238(7) .
C49 O2 1.241(6) .
C49 C50 1.531(7) .
C50 C51 1.372(7) .
C50 C55 1.379(6) .
C51 C52 1.369(8) .
C51 H51 0.9300 .
C52 C53 1.381(7) .
C52 H52 0.9300 .
C53 C54 1.398(6) .
C53 H53 0.9300 .
C54 C55 1.370(6) .
C54 C56 1.502(6) .
C55 H55 0.9300 .
C56 O4 1.246(5) .
C56 O3 1.253(5) .
C56 Cd1 2.743(4) 2_546
C57 N13 1.437(9) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 N13 1.430(13) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 O13 1.228(12) .
C59 N13 1.283(11) .
C59 H59 0.9300 .
N1 N2 1.350(5) .
N3 Cd1 2.340(4) .
N4 N5 1.354(5) .
N6 Cd1 2.302(3) .
N7 N8 1.351(6) .
N9 Cd1 2.351(4) 3_557
N10 N11 1.329(10) .
O1 Cd1 2.247(3) .
O3 Cd1 2.293(3) 2_546
O4 Cd1 2.516(3) 2_546
Cd1 O3 2.293(3) 2_556
Cd1 N9 2.351(4) 3_557
Cd1 O4 2.516(3) 2_556
Cd1 C56 2.743(5) 2_556
N14 C60 1.26(2) .
N14 C61 1.36(2) .
N14 C62 1.75(2) .
O14 C62 1.14(2) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C62 H62 0.9300 .
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_4
C6 C1 C2 O12 -179.5(4) .
C37 C1 C2 O12 1.4(6) .
C6 C1 C2 C3 3.1(6) .
C37 C1 C2 C3 -176.0(4) .
O12 C2 C3 C4 -178.6(4) .
C1 C2 C3 C4 -1.2(6) .
O12 C2 C3 C35 4.0(6) .
C1 C2 C3 C35 -178.6(4) .
C2 C3 C4 C5 0.2(6) .
C35 C3 C4 C5 177.5(4) .
C3 C4 C5 C6 -1.1(6) .
C3 C4 C5 C26 -178.0(4) .
C2 C1 C6 O5 -179.0(3) .
C37 C1 C6 O5 0.1(5) .
C2 C1 C6 C5 -4.1(6) .
C37 C1 C6 C5 175.0(4) .
C4 C5 C6 C1 3.1(5) .
C26 C5 C6 C1 -179.9(3) .
C4 C5 C6 O5 177.8(3) .
C26 C5 C6 O5 -5.2(5) .
C12 C7 C8 C9 2.5(5) .
C38 C7 C8 C9 -173.6(3) .
C12 C7 C8 O6 179.5(3) .
C38 C7 C8 O6 3.4(5) .
O6 C8 C9 C10 -178.2(3) .
C7 C8 C9 C10 -1.3(5) .
O6 C8 C9 C26 5.2(5) .
C7 C8 C9 C26 -177.9(3) .
C8 C9 C10 C11 -0.2(6) .
C26 C9 C10 C11 176.3(4) .
C9 C10 C11 C12 0.4(6) .
C9 C10 C11 C29 -179.0(3) .
C10 C11 C12 C7 1.0(5) .
C29 C11 C12 C7 -179.7(3) .
C10 C11 C12 O7 178.9(3) .
C29 C11 C12 O7 -1.7(5) .
C8 C7 C12 C11 -2.4(5) .
C38 C7 C12 C11 173.7(3) .
C8 C7 C12 O7 179.6(3) .
C38 C7 C12 O7 -4.3(5) .
C18 C13 C14 O8 177.8(3) .
C39 C13 C14 O8 1.2(5) .
C18 C13 C14 C15 3.3(6) .
C39 C13 C14 C15 -173.4(3) .
O8 C14 C15 C16 -177.3(3) .
C13 C14 C15 C16 -3.0(5) .
O8 C14 C15 C29 2.7(5) .
C13 C14 C15 C29 177.1(3) .
C14 C15 C16 C17 0.8(6) .
C29 C15 C16 C17 -179.2(4) .
C15 C16 C17 C18 1.0(6) .
C15 C16 C17 C32 -176.1(4) .
C14 C13 C18 C17 -1.4(6) .
C39 C13 C18 C17 175.2(4) .
C14 C13 C18 O9 -177.7(4) .
C39 C13 C18 O9 -1.1(6) .
C16 C17 C18 C13 -0.7(6) .
C32 C17 C18 C13 176.5(4) .
C16 C17 C18 O9 175.5(4) .
C32 C17 C18 O9 -7.3(6) .
C24 C19 C20 C21 0.3(7) .
C40 C19 C20 C21 -176.9(4) .
C24 C19 C20 O10 175.9(4) .
C40 C19 C20 O10 -1.4(7) .
O10 C20 C21 C22 -175.3(4) .
C19 C20 C21 C22 0.1(6) .
O10 C20 C21 C32 8.7(6) .
C19 C20 C21 C32 -175.9(4) .
C20 C21 C22 C23 0.8(6) .
C32 C21 C22 C23 176.7(4) .
C21 C22 C23 C24 -2.0(6) .
C21 C22 C23 C35 -179.0(4) .
C20 C19 C24 O11 -175.6(4) .
C40 C19 C24 O11 1.7(6) .
C20 C19 C24 C23 -1.6(6) .
C40 C19 C24 C23 175.7(4) .
C22 C23 C24 C19 2.4(6) .
C35 C23 C24 C19 179.5(4) .
C22 C23 C24 O11 176.2(4) .
C35 C23 C24 O11 -6.7(6) .
C8 C9 C26 C5 85.9(4) .
C10 C9 C26 C5 -90.5(4) .
C8 C9 C26 C27 -148.1(4) .
C10 C9 C26 C27 35.5(5) .
C4 C5 C26 C9 92.0(4) .
C6 C5 C26 C9 -84.8(4) .
C4 C5 C26 C27 -34.1(5) .
C6 C5 C26 C27 149.1(4) .
C12 C11 C29 C30 146.2(4) .
C10 C11 C29 C30 -34.5(5) .
C12 C11 C29 C15 -88.1(4) .
C10 C11 C29 C15 91.2(4) .
C16 C15 C29 C30 32.1(5) .
C14 C15 C29 C30 -147.9(3) .
C16 C15 C29 C11 -93.6(4) .
C14 C15 C29 C11 86.4(4) .
C20 C21 C32 C33 -150.5(4) .
C22 C21 C32 C33 33.7(6) .
C20 C21 C32 C17 83.3(5) .
C22 C21 C32 C17 -92.5(5) .
C16 C17 C32 C21 91.7(5) .
C18 C17 C32 C21 -85.4(5) .
C16 C17 C32 C33 -35.1(6) .
C18 C17 C32 C33 147.8(4) .
C22 C23 C35 C3 93.3(5) .
C24 C23 C35 C3 -83.6(5) .
C22 C23 C35 C36 -32.2(5) .
C24 C23 C35 C36 151.0(4) .
C4 C3 C35 C23 -90.8(5) .
C2 C3 C35 C23 86.5(5) .
C4 C3 C35 C36 35.4(6) .
C2 C3 C35 C36 -147.3(4) .
C6 C1 C37 N1 74.2(5) .
C2 C1 C37 N1 -106.7(5) .
C12 C7 C38 N4 103.6(4) .
C8 C7 C38 N4 -80.4(4) .
C18 C13 C39 N7 111.5(4) .
C14 C13 C39 N7 -72.0(5) .
C24 C19 C40 N10 77.2(6) .
C20 C19 C40 N10 -105.6(6) .
O1 C49 C50 C51 179.9(5) .
O2 C49 C50 C51 3.1(7) .
O1 C49 C50 C55 2.3(7) .
O2 C49 C50 C55 -174.6(5) .
C55 C50 C51 C52 1.2(8) .
C49 C50 C51 C52 -176.4(5) .
C50 C51 C52 C53 0.4(9) .
C51 C52 C53 C54 -1.5(8) .
C52 C53 C54 C55 0.9(7) .
C52 C53 C54 C56 179.5(4) .
C53 C54 C55 C50 0.8(6) .
C56 C54 C55 C50 -177.9(4) .
C51 C50 C55 C54 -1.8(7) .
C49 C50 C55 C54 175.9(4) .
C55 C54 C56 O4 -179.9(4) .
C53 C54 C56 O4 1.4(6) .
C55 C54 C56 O3 0.9(6) .
C53 C54 C56 O3 -177.7(4) .
C55 C54 C56 Cd1 29(3) 2_546
C53 C54 C56 Cd1 -150(2) 2_546
N3 C42 N1 N2 -0.6(5) .
N3 C42 N1 C37 -179.6(4) .
C1 C37 N1 C42 -122.4(5) .
C1 C37 N1 N2 58.7(6) .
N3 C41 N2 N1 -0.3(7) .
C42 N1 N2 C41 0.6(6) .
C37 N1 N2 C41 179.7(4) .
N1 C42 N3 C41 0.4(5) .
N1 C42 N3 Cd1 -164.9(3) .
N2 C41 N3 C42 -0.1(7) .
N2 C41 N3 Cd1 165.0(4) .
N6 C44 N4 N5 0.5(5) .
N6 C44 N4 C38 176.8(4) .
C7 C38 N4 C44 129.6(4) .
C7 C38 N4 N5 -54.6(5) .
N6 C43 N5 N4 0.3(5) .
C44 N4 N5 C43 -0.5(5) .
C38 N4 N5 C43 -177.1(4) .
N4 C44 N6 C43 -0.3(5) .
N4 C44 N6 Cd1 152.5(3) .
N5 C43 N6 C44 0.0(6) .
N5 C43 N6 Cd1 -152.5(3) .
N9 C46 N7 N8 -0.2(6) .
N9 C46 N7 C39 179.4(4) .
C13 C39 N7 C46 123.1(5) .
C13 C39 N7 N8 -57.4(6) .
N9 C45 N8 N7 1.3(7) .
C46 N7 N8 C45 -0.7(6) .
C39 N7 N8 C45 179.7(4) .
N7 C46 N9 C45 1.0(6) .
N7 C46 N9 Cd1 179.2(3) 3_557
N8 C45 N9 C46 -1.5(6) .
N8 C45 N9 Cd1 -179.2(4) 3_557
N12 C48 N10 N11 0.6(11) .
N12 C48 N10 C40 176.4(7) .
C19 C40 N10 C48 42.3(10) .
C19 C40 N10 N11 -142.5(8) .
C48 N10 N11 C47 -3.1(13) .
C40 N10 N11 C47 -179.4(9) .
N12 C47 N11 N10 4.8(15) .
N10 C48 N12 C47 2.3(12) .
N11 C47 N12 C48 -4.3(15) .
O13 C59 N13 C58 -7.6(16) .
O13 C59 N13 C57 -178.1(10) .
O2 C49 O1 Cd1 18.0(7) .
C50 C49 O1 Cd1 -158.6(3) .
O4 C56 O3 Cd1 -3.4(5) 2_546
C54 C56 O3 Cd1 175.8(3) 2_546
O3 C56 O4 Cd1 3.0(4) 2_546
C54 C56 O4 Cd1 -176.1(4) 2_546
C1 C6 O5 C25 -104.7(4) .
C5 C6 O5 C25 80.4(5) .
O6 C25 O5 C6 -91.2(4) .
C9 C8 O6 C25 -82.8(4) .
C7 C8 O6 C25 100.2(4) .
O5 C25 O6 C8 92.5(4) .
C11 C12 O7 C28 81.4(4) .
C7 C12 O7 C28 -100.5(4) .
O8 C28 O7 C12 -94.8(4) .
C13 C14 O8 C28 107.5(4) .
C15 C14 O8 C28 -78.0(4) .
O7 C28 O8 C14 91.7(4) .
C13 C18 O9 C31 -98.2(5) .
C17 C18 O9 C31 85.4(5) .
O10 C31 O9 C18 -90.5(5) .
C21 C20 O10 C31 -83.4(6) .
C19 C20 O10 C31 101.0(5) .
O9 C31 O10 C20 88.7(5) .
C19 C24 O11 C34 -104.9(5) .
C23 C24 O11 C34 81.0(5) .
O12 C34 O11 C24 -90.8(5) .
C1 C2 O12 C34 99.2(5) .
C3 C2 O12 C34 -83.3(5) .
O11 C34 O12 C2 93.4(5) .
C49 O1 Cd1 O3 -7.0(4) 2_556
C49 O1 Cd1 N6 173.5(3) .
C49 O1 Cd1 N3 -98.8(3) .
C49 O1 Cd1 N9 73.5(3) 3_557
C49 O1 Cd1 O4 -121.9(6) 2_556
C49 O1 Cd1 C56 -24.9(6) 2_556
C44 N6 Cd1 O1 -1.1(4) .
C43 N6 Cd1 O1 145.7(4) .
C44 N6 Cd1 O3 179.4(3) 2_556
C43 N6 Cd1 O3 -33.8(5) 2_556
C44 N6 Cd1 N3 -90.0(4) .
C43 N6 Cd1 N3 56.8(4) .
C44 N6 Cd1 N9 87.3(4) 3_557
C43 N6 Cd1 N9 -125.9(4) 3_557
C44 N6 Cd1 O4 -170.3(4) 2_556
C43 N6 Cd1 O4 -23.5(4) 2_556
C44 N6 Cd1 C56 -173.5(3) 2_556
C43 N6 Cd1 C56 -26.7(4) 2_556
C42 N3 Cd1 O1 10.5(4) .
C41 N3 Cd1 O1 -151.1(5) .
C42 N3 Cd1 O3 -121.5(4) 2_556
C41 N3 Cd1 O3 76.9(5) 2_556
C42 N3 Cd1 N6 99.1(4) .
C41 N3 Cd1 N6 -62.5(5) .
C42 N3 Cd1 N9 -61.8(11) 3_557
C41 N3 Cd1 N9 136.5(9) 3_557
C42 N3 Cd1 O4 -174.3(4) 2_556
C41 N3 Cd1 O4 24.1(5) 2_556
C42 N3 Cd1 C56 -147.5(4) 2_556
C41 N3 Cd1 C56 50.9(5) 2_556
C60 N14 C62 O14 -13(3) .
C61 N14 C62 O14 174(2) .
