#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513367.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_4513367
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 H64.50 Cd N14 O15.50'
_chemical_formula_sum            'C62 H64.5 Cd N14 O15.5'
_chemical_formula_weight         1366.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 112.705(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6201(10)
_cell_length_b                   16.8333(6)
_cell_length_c                   19.1726(8)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0783
_cell_measurement_theta_min      2.8516
_cell_volume                     6436.9(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2826
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11724
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1271P)²+3.8522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                6161
_reflns_number_total             11724
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00469_si_002.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
'Adding full bibliography for 4513365--4513370.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62 H64.50 Cd N14 O15.50'
_cod_database_code               4513367
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 0.8538(3) -0.0523(4) 0.4660(3) 0.0540(16) Uani 1 1 d .
C2 C 0.9108(3) -0.0237(4) 0.5227(4) 0.0622(18) Uani 1 1 d .
C3 C 0.9529(3) -0.0710(4) 0.5810(4) 0.0584(17) Uani 1 1 d .
C4 C 0.9355(3) -0.1502(4) 0.5799(3) 0.0548(16) Uani 1 1 d .
H4 H 0.9635 -0.1833 0.6178 0.066 Uiso 1 1 calc R
C5 C 0.8783(3) -0.1829(4) 0.5250(3) 0.0508(15) Uani 1 1 d .
C6 C 0.8369(3) -0.1319(4) 0.4692(3) 0.0484(15) Uani 1 1 d .
C7 C 0.6985(3) -0.2650(3) 0.5659(3) 0.0429(13) Uani 1 1 d .
C8 C 0.7439(3) -0.2629(3) 0.5285(3) 0.0451(14) Uani 1 1 d .
C9 C 0.8119(3) -0.2744(3) 0.5670(3) 0.0455(14) Uani 1 1 d .
C10 C 0.8352(3) -0.2881(3) 0.6451(3) 0.0464(14) Uani 1 1 d .
H10 H 0.8807 -0.2968 0.6719 0.056 Uiso 1 1 calc R
C11 C 0.7925(3) -0.2891(3) 0.6838(3) 0.0433(13) Uani 1 1 d .
C12 C 0.7246(3) -0.2767(3) 0.6428(3) 0.0435(14) Uani 1 1 d .
C13 C 0.7928(3) -0.1029(4) 0.8522(3) 0.0547(16) Uani 1 1 d .
C14 C 0.7811(3) -0.1771(4) 0.8157(3) 0.0525(16) Uani 1 1 d .
C15 C 0.8326(3) -0.2193(4) 0.8060(3) 0.0492(15) Uani 1 1 d .
C16 C 0.8959(3) -0.1835(4) 0.8321(3) 0.0544(16) Uani 1 1 d .
H16 H 0.9310 -0.2109 0.8265 0.065 Uiso 1 1 calc R
C17 C 0.9086(3) -0.1107(4) 0.8654(3) 0.0557(16) Uani 1 1 d .
C18 C 0.8565(3) -0.0701(4) 0.8754(4) 0.0603(17) Uani 1 1 d .
C19 C 0.9403(4) 0.1043(5) 0.7503(6) 0.081(2) Uani 1 1 d .
C20 C 0.9466(3) 0.0566(6) 0.8122(5) 0.080(2) Uani 1 1 d .
C21 C 0.9745(3) -0.0184(5) 0.8217(4) 0.068(2) Uani 1 1 d .
C22 C 0.9962(3) -0.0461(5) 0.7662(4) 0.0629(18) Uani 1 1 d .
H22 H 1.0147 -0.0967 0.7717 0.076 Uiso 1 1 calc R
C23 C 0.9915(3) -0.0018(4) 0.7037(4) 0.0624(19) Uani 1 1 d .
C24 C 0.9622(3) 0.0731(5) 0.6964(5) 0.071(2) Uani 1 1 d .
C25 C 0.7228(3) -0.1740(4) 0.4262(3) 0.0532(16) Uani 1 1 d .
H25A H 0.6838 -0.1637 0.3804 0.064 Uiso 1 1 calc R
H25B H 0.7219 -0.1363 0.4641 0.064 Uiso 1 1 calc R
C26 C 0.8583(3) -0.2692(4) 0.5255(3) 0.0531(16) Uani 1 1 d .
C27 C 0.9190(3) -0.3267(5) 0.5573(4) 0.0681(19) Uani 1 1 d .
H27A H 0.9468 -0.3207 0.5289 0.102 Uiso 1 1 calc R
H27B H 0.9031 -0.3804 0.5531 0.102 Uiso 1 1 calc R
H27C H 0.9445 -0.3144 0.6094 0.102 Uiso 1 1 calc R
C28 C 0.6758(3) -0.2077(4) 0.7170(3) 0.0526(15) Uani 1 1 d .
H28A H 0.6296 -0.2000 0.7112 0.063 Uiso 1 1 calc R
H28B H 0.6885 -0.1630 0.6935 0.063 Uiso 1 1 calc R
C29 C 0.8179(3) -0.2999(4) 0.7692(3) 0.0522(15) Uani 1 1 d .
C30 C 0.8779(3) -0.3570(4) 0.7984(4) 0.0619(18) Uani 1 1 d .
H30A H 0.8655 -0.4071 0.7729 0.093 Uiso 1 1 calc R
H30B H 0.8910 -0.3647 0.8518 0.093 Uiso 1 1 calc R
H30C H 0.9147 -0.3348 0.7887 0.093 Uiso 1 1 calc R
C31 C 0.8654(4) 0.0688(5) 0.8682(6) 0.089(3) Uani 1 1 d .
H31A H 0.8473 0.1130 0.8868 0.107 Uiso 1 1 calc R
H31B H 0.8350 0.0582 0.8166 0.107 Uiso 1 1 calc R
C32 C 0.9773(3) -0.0686(5) 0.8894(4) 0.074(2) Uani 1 1 d .
C33 C 1.0369(3) -0.1279(6) 0.9180(4) 0.093(3) Uani 1 1 d .
H33A H 1.0353 -0.1572 0.9602 0.140 Uiso 1 1 calc R
H33B H 1.0783 -0.0991 0.9333 0.140 Uiso 1 1 calc R
H33C H 1.0338 -0.1640 0.8780 0.140 Uiso 1 1 calc R
C34 C 0.9076(4) 0.1111(5) 0.5643(5) 0.090(3) Uani 1 1 d .
H34A H 0.8679 0.0915 0.5706 0.109 Uiso 1 1 calc R
H34B H 0.8967 0.1618 0.5385 0.109 Uiso 1 1 calc R
C35 C 1.0141(3) -0.0357(4) 0.6436(4) 0.0662(19) Uani 1 1 d .
C36 C 1.0730(3) -0.0934(5) 0.6743(4) 0.076(2) Uani 1 1 d .
H36A H 1.1098 -0.0679 0.7136 0.114 Uiso 1 1 calc R
H36B H 1.0866 -0.1090 0.6342 0.114 Uiso 1 1 calc R
H36C H 1.0596 -0.1395 0.6944 0.114 Uiso 1 1 calc R
C37 C 0.8112(3) -0.0002(4) 0.4022(4) 0.0646(19) Uani 1 1 d .
H37A H 0.8358 0.0480 0.4022 0.078 Uiso 1 1 calc R
H37B H 0.8023 -0.0275 0.3547 0.078 Uiso 1 1 calc R
C38 C 0.6240(3) -0.2611(4) 0.5212(4) 0.0519(15) Uani 1 1 d .
H38A H 0.6129 -0.2934 0.4760 0.062 Uiso 1 1 calc R
H38B H 0.6009 -0.2833 0.5512 0.062 Uiso 1 1 calc R
C39 C 0.7383(3) -0.0637(5) 0.8700(4) 0.0682(19) Uani 1 1 d .
H39A H 0.7190 -0.1025 0.8931 0.082 Uiso 1 1 calc R
H39B H 0.7579 -0.0218 0.9066 0.082 Uiso 1 1 calc R
C40 C 0.9135(4) 0.1866(5) 0.7437(6) 0.098(3) Uani 1 1 d .
H40A H 0.9200 0.2061 0.7937 0.118 Uiso 1 1 calc R
H40B H 0.9386 0.2208 0.7234 0.118 Uiso 1 1 calc R
C41 C 0.6829(4) 0.0667(5) 0.4526(5) 0.084(2) Uani 1 1 d .
H41 H 0.6663 0.0906 0.4855 0.100 Uiso 1 1 calc R
C42 C 0.6859(3) 0.0111(4) 0.3577(4) 0.0648(19) Uani 1 1 d .
H42 H 0.6741 -0.0124 0.3105 0.078 Uiso 1 1 calc R
C43 C 0.5807(4) -0.0610(5) 0.5109(5) 0.081(2) Uani 1 1 d .
H43 H 0.5798 -0.0113 0.5317 0.097 Uiso 1 1 calc R
C44 C 0.5635(3) -0.1511(4) 0.4317(4) 0.0660(19) Uani 1 1 d .
H44 H 0.5496 -0.1799 0.3869 0.079 Uiso 1 1 calc R
C45 C 0.6369(4) 0.0398(5) 0.7082(5) 0.096(3) Uani 1 1 d .
H45 H 0.6292 0.0765 0.6695 0.115 Uiso 1 1 calc R
C46 C 0.6201(3) -0.0440(5) 0.7776(5) 0.076(2) Uani 1 1 d .
H46 H 0.5992 -0.0794 0.7988 0.091 Uiso 1 1 calc R
C49 C 0.5207(3) 0.1673(5) 0.3883(5) 0.068(2) Uani 1 1 d .
C50 C 0.5178(3) 0.2521(5) 0.4057(5) 0.071(2) Uani 1 1 d .
C51 C 0.5378(4) 0.2775(6) 0.4799(6) 0.095(3) Uani 1 1 d .
H51 H 0.5528 0.2401 0.5186 0.114 Uiso 1 1 calc R
C52 C 0.5360(6) 0.3555(9) 0.4978(10) 0.129(4) Uani 1 1 d .
C53 C 0.5144(6) 0.4102(7) 0.4394(12) 0.146(6) Uani 1 1 d .
H53 H 0.5124 0.4635 0.4510 0.175 Uiso 1 1 calc R
C54 C 0.4957(4) 0.3884(5) 0.3642(8) 0.103(3) Uani 1 1 d .
C55 C 0.4963(3) 0.3081(5) 0.3496(5) 0.078(2) Uani 1 1 d .
H55 H 0.4814 0.2913 0.2995 0.093 Uiso 1 1 calc R
C56 C 0.4758(6) 0.4465(9) 0.2944(13) 0.154(10) Uani 1 1 d .
N1 N 0.7481(2) 0.0210(3) 0.4067(3) 0.0573(14) Uani 1 1 d .
N2 N 0.7476(3) 0.0575(4) 0.4695(4) 0.0812(18) Uani 1 1 d .
N3 N 0.6428(3) 0.0391(4) 0.3847(4) 0.0718(16) Uani 1 1 d .
N4 N 0.6003(2) -0.1799(3) 0.4992(3) 0.0508(12) Uani 1 1 d .
N5 N 0.6123(3) -0.1216(4) 0.5509(4) 0.0727(16) Uani 1 1 d .
N6 N 0.5495(3) -0.0765(4) 0.4369(4) 0.0730(17) Uani 1 1 d .
N7 N 0.6856(3) -0.0302(3) 0.8045(3) 0.0624(15) Uani 1 1 d .
N8 N 0.6971(3) 0.0242(5) 0.7592(5) 0.098(2) Uani 1 1 d .
N9 N 0.5886(3) -0.0012(4) 0.7169(4) 0.0766(18) Uani 1 1 d .
O1 O 0.5041(3) 0.1485(3) 0.3205(3) 0.0822(15) Uani 1 1 d .
O2 O 0.5401(2) 0.1177(3) 0.4400(3) 0.0828(15) Uani 1 1 d .
O1W O 0.4703(4) 0.1805(5) 0.1682(5) 0.147(3) Uani 1 1 d .
O3 O 0.4595(6) 0.4206(7) 0.2372(8) 0.164(6) Uani 1 1 d .
O4 O 0.4786(5) 0.5181(5) 0.3137(9) 0.255(8) Uani 1 1 d .
O5 O 0.5562(6) 0.3798(7) 0.5702(7) 0.228(6) Uani 1 1 d .
H5 H 0.5683 0.3413 0.5985 0.343 Uiso 1 1 calc R
O6 O 0.78043(18) -0.1600(3) 0.4115(2) 0.0559(11) Uani 1 1 d .
O7 O 0.71712(18) -0.2510(2) 0.4515(2) 0.0508(10) Uani 1 1 d .
O8 O 0.68031(17) -0.2780(2) 0.6793(2) 0.0503(10) Uani 1 1 d .
O9 O 0.71732(17) -0.2089(3) 0.7953(2) 0.0536(10) Uani 1 1 d .
O10 O 0.8682(2) 0.0018(4) 0.9126(3) 0.0786(15) Uani 1 1 d .
O11 O 0.9284(3) 0.0906(3) 0.8684(3) 0.0913(17) Uani 1 1 d .
O12 O 0.9608(2) 0.1216(3) 0.6375(3) 0.0887(16) Uani 1 1 d .
O13 O 0.9271(2) 0.0560(3) 0.5196(3) 0.0801(15) Uani 1 1 d .
Cd1 Cd 0.52808(2) 0.01553(3) 0.34037(3) 0.0681(2) Uani 1 1 d .
N10 N 0.8414(5) 0.1913(6) 0.6945(6) 0.132(3) Uani 1 1 d U
C48 C 0.7925(8) 0.1365(10) 0.6691(10) 0.172(5) Uani 1 1 d U
N11 N 0.8128(13) 0.2649(16) 0.6678(15) 0.319(11) Uani 1 1 d U
N12 N 0.7333(7) 0.1728(11) 0.6275(9) 0.212(6) Uani 1 1 d U
C47 C 0.7495(16) 0.2482(19) 0.6179(17) 0.289(11) Uani 1 1 d U
N13 N 0.7174(6) -0.4970(6) 0.5984(5) 0.127(3) Uani 1 1 d .
O14 O 0.7417(6) -0.5065(8) 0.7223(6) 0.224(6) Uani 1 1 d .
C57 C 0.6664(7) -0.4777(8) 0.5249(7) 0.163(5) Uani 1 1 d .
H57A H 0.6843 -0.4852 0.4867 0.245 Uiso 1 1 calc R
H57B H 0.6529 -0.4233 0.5247 0.245 Uiso 1 1 calc R
H57C H 0.6283 -0.5118 0.5147 0.245 Uiso 1 1 calc R
C59 C 0.7020(8) -0.4915(10) 0.6559(8) 0.181(7) Uani 1 1 d .
H59 H 0.6588 -0.4752 0.6484 0.217 Uiso 1 1 calc R
C58 C 0.7842(9) -0.5130(11) 0.6033(9) 0.204(8) Uani 1 1 d .
H58A H 0.7842 -0.5164 0.5533 0.306 Uiso 1 1 calc R
H58B H 0.7996 -0.5624 0.6293 0.306 Uiso 1 1 calc R
H58C H 0.8136 -0.4709 0.6306 0.306 Uiso 1 1 calc R
N14 N 0.7054(9) 0.2470(11) 0.3415(11) 0.276(8) Uiso 1 1 d D
O15 O 0.8167(11) 0.2369(13) 0.4087(14) 0.360(10) Uiso 1 1 d .
C62 C 0.7696(10) 0.2185(16) 0.3397(16) 0.329(15) Uiso 1 1 d D
H62 H 0.7762 0.1934 0.2999 0.395 Uiso 1 1 calc R
C60 C 0.6442(10) 0.2386(17) 0.2715(13) 0.353(16) Uiso 1 1 d D
H60A H 0.6508 0.1972 0.2406 0.529 Uiso 1 1 calc R
H60B H 0.6353 0.2878 0.2440 0.529 Uiso 1 1 calc R
H60C H 0.6068 0.2253 0.2845 0.529 Uiso 1 1 calc R
C61 C 0.7071(13) 0.3073(18) 0.3983(14) 0.42(2) Uiso 1 1 d D
H61A H 0.7501 0.3063 0.4394 0.628 Uiso 1 1 calc R
H61B H 0.6728 0.2958 0.4170 0.628 Uiso 1 1 calc R
H61C H 0.6994 0.3590 0.3753 0.628 Uiso 1 1 calc R
O2W O 0.8013(17) -0.0612(19) 0.6488(16) 0.289(14) Uani 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
C2 C1 C6 118.0(6) . .
C2 C1 C37 121.4(7) . .
C6 C1 C37 120.6(6) . .
C1 C2 C3 122.9(7) . .
C1 C2 O13 117.8(6) . .
C3 C2 O13 119.3(5) . .
C4 C3 C2 116.8(6) . .
C4 C3 C35 122.5(6) . .
C2 C3 C35 120.7(6) . .
C3 C4 C5 123.4(6) . .
C3 C4 H4 118.3 . .
C5 C4 H4 118.3 . .
C4 C5 C6 117.2(6) . .
C4 C5 C26 123.1(6) . .
C6 C5 C26 119.6(5) . .
O6 C6 C5 120.8(6) . .
O6 C6 C1 117.4(5) . .
C5 C6 C1 121.6(5) . .
C12 C7 C8 117.7(5) . .
C12 C7 C38 121.6(5) . .
C8 C7 C38 120.5(5) . .
O7 C8 C9 120.9(5) . .
O7 C8 C7 117.2(5) . .
C9 C8 C7 121.9(5) . .
C8 C9 C10 117.5(5) . .
C8 C9 C26 120.0(5) . .
C10 C9 C26 122.5(5) . .
C11 C10 C9 122.3(5) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C12 C11 C10 118.1(5) . .
C12 C11 C29 119.3(5) . .
C10 C11 C29 122.6(5) . .
C7 C12 O8 117.7(5) . .
C7 C12 C11 122.5(5) . .
O8 C12 C11 119.8(5) . .
C18 C13 C14 118.5(6) . .
C18 C13 C39 121.4(6) . .
C14 C13 C39 119.9(6) . .
O9 C14 C15 121.6(6) . .
O9 C14 C13 116.9(5) . .
C15 C14 C13 121.3(5) . .
C14 C15 C16 117.0(6) . .
C14 C15 C29 119.1(5) . .
C16 C15 C29 123.9(5) . .
C17 C16 C15 123.4(6) . .
C17 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C16 C17 C18 118.6(6) . .
C16 C17 C32 123.4(6) . .
C18 C17 C32 118.0(6) . .
O10 C18 C13 118.4(6) . .
O10 C18 C17 120.4(6) . .
C13 C18 C17 121.1(6) . .
C20 C19 C24 117.6(8) . .
C20 C19 C40 121.0(9) . .
C24 C19 C40 121.3(9) . .
C21 C20 C19 122.3(8) . .
C21 C20 O11 120.6(8) . .
C19 C20 O11 117.0(8) . .
C20 C21 C22 117.5(8) . .
C20 C21 C32 119.3(8) . .
C22 C21 C32 123.1(7) . .
C23 C22 C21 123.1(8) . .
C23 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C22 C23 C24 116.9(8) . .
C22 C23 C35 121.0(7) . .
C24 C23 C35 122.0(7) . .
O12 C24 C23 118.7(8) . .
O12 C24 C19 118.4(8) . .
C23 C24 C19 122.5(8) . .
O6 C25 O7 115.3(5) . .
O6 C25 H25A 108.5 . .
O7 C25 H25A 108.5 . .
O6 C25 H25B 108.5 . .
O7 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C9 C26 C5 108.1(5) . .
C9 C26 C27 113.1(5) . .
C5 C26 C27 113.5(5) . .
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 . .
O8 C28 O9 113.0(5) . .
O8 C28 H28A 109.0 . .
O9 C28 H28A 109.0 . .
O8 C28 H28B 109.0 . .
O9 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C15 C29 C11 108.6(5) . .
C15 C29 C30 113.3(5) . .
C11 C29 C30 111.7(5) . .
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 . .
O10 C31 O11 113.2(7) . .
O10 C31 H31A 108.9 . .
O11 C31 H31A 108.9 . .
O10 C31 H31B 108.9 . .
O11 C31 H31B 108.9 . .
H31A C31 H31B 107.8 . .
C21 C32 C17 106.4(5) . .
C21 C32 C33 114.2(6) . .
C17 C32 C33 112.4(7) . .
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 . .
O13 C34 O12 110.7(7) . .
O13 C34 H34A 109.5 . .
O12 C34 H34A 109.5 . .
O13 C34 H34B 109.5 . .
O12 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C3 C35 C23 107.9(5) . .
C3 C35 C36 113.4(6) . .
C23 C35 C36 114.2(6) . .
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 113.1(5) . .
N1 C37 H37A 109.0 . .
C1 C37 H37A 109.0 . .
N1 C37 H37B 109.0 . .
C1 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
N4 C38 C7 112.5(5) . .
N4 C38 H38A 109.1 . .
C7 C38 H38A 109.1 . .
N4 C38 H38B 109.1 . .
C7 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
N7 C39 C13 113.5(6) . .
N7 C39 H39A 108.9 . .
C13 C39 H39A 108.9 . .
N7 C39 H39B 108.9 . .
C13 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
N10 C40 C19 112.5(7) . .
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 115.3(7) . .
N2 C41 H41 122.4 . .
N3 C41 H41 122.4 . .
N3 C42 N1 110.9(7) . .
N3 C42 H42 124.5 . .
N1 C42 H42 124.5 . .
N5 C43 N6 114.0(7) . .
N5 C43 H43 123.0 . .
N6 C43 H43 123.0 . .
N6 C44 N4 110.4(7) . .
N6 C44 H44 124.8 . .
N4 C44 H44 124.8 . .
N9 C45 N8 113.9(8) . .
N9 C45 H45 123.0 . .
N8 C45 H45 123.0 . .
N9 C46 N7 111.0(7) . .
N9 C46 H46 124.5 . .
N7 C46 H46 124.5 . .
O2 C49 O1 122.4(7) . .
O2 C49 C50 120.1(8) . .
O1 C49 C50 117.5(7) . .
O2 C49 Cd1 66.1(4) . .
O1 C49 Cd1 56.3(4) . .
C50 C49 Cd1 173.0(6) . .
C55 C50 C51 118.2(8) . .
C55 C50 C49 121.3(8) . .
C51 C50 C49 120.5(8) . .
C52 C51 C50 121.9(11) . .
C52 C51 H51 119.0 . .
C50 C51 H51 119.0 . .
O5 C52 C51 121.6(15) . .
O5 C52 C53 120.4(14) . .
C51 C52 C53 118.1(13) . .
C52 C53 C54 122.5(11) . .
C52 C53 H53 118.8 . .
C54 C53 H53 118.8 . .
C55 C54 C53 116.6(11) . .
C55 C54 C56 117.1(12) . .
C53 C54 C56 126.3(12) . .
C50 C55 C54 122.7(10) . .
C50 C55 H55 118.7 . .
C54 C55 H55 118.7 . .
O3 C56 O4 129(2) . .
O3 C56 C54 118.4(16) . .
O4 C56 C54 112.3(18) . .
C42 N1 N2 109.5(6) . .
C42 N1 C37 130.7(6) . .
N2 N1 C37 119.8(5) . .
C41 N2 N1 101.9(6) . .
C42 N3 C41 102.4(6) . .
C42 N3 Cd1 127.8(5) . .
C41 N3 Cd1 127.9(5) . .
C44 N4 N5 109.0(6) . .
C44 N4 C38 129.5(6) . .
N5 N4 C38 121.4(5) . .
C43 N5 N4 103.2(6) . .
C44 N6 C43 103.4(6) . .
C44 N6 Cd1 124.3(6) . .
C43 N6 Cd1 125.3(5) . .
C46 N7 N8 107.6(6) . .
C46 N7 C39 129.5(7) . .
N8 N7 C39 122.9(6) . .
C45 N8 N7 103.8(6) . .
C46 N9 C45 103.6(6) . .
C46 N9 Cd1 117.0(5) . 3_656
C45 N9 Cd1 139.3(6) . 3_656
C49 O1 Cd1 96.8(5) . .
C49 O2 Cd1 87.0(5) . .
C56 O3 Cd1 107.4(15) . 2_655
C52 O5 H5 109.5 . .
C6 O6 C25 118.5(4) . .
C8 O7 C25 116.5(4) . .
C12 O8 C28 116.3(4) . .
C14 O9 C28 116.5(4) . .
C18 O10 C31 116.0(6) . .
C20 O11 C31 116.7(6) . .
C24 O12 C34 118.7(6) . .
C2 O13 C34 117.4(6) . .
O3 Cd1 O1 130.9(4) 2_645 .
O3 Cd1 N6 90.8(4) 2_645 .
O1 Cd1 N6 138.3(2) . .
O3 Cd1 N3 88.9(3) 2_645 .
O1 Cd1 N3 92.0(2) . .
N6 Cd1 N3 88.1(2) . .
O3 Cd1 N9 89.9(3) 2_645 3_656
O1 Cd1 N9 83.7(2) . 3_656
N6 Cd1 N9 98.8(2) . 3_656
N3 Cd1 N9 173.1(2) . 3_656
O3 Cd1 O2 168.2(3) 2_645 .
O1 Cd1 O2 53.72(19) . .
N6 Cd1 O2 85.4(2) . .
N3 Cd1 O2 79.8(2) . .
N9 Cd1 O2 101.7(2) 3_656 .
O3 Cd1 C49 156.0(4) 2_645 .
O1 Cd1 C49 26.9(2) . .
N6 Cd1 C49 112.0(3) . .
N3 Cd1 C49 84.9(2) . .
N9 Cd1 C49 93.5(2) 3_656 .
O2 Cd1 C49 26.9(2) . .
C48 N10 N11 107.6(15) . .
C48 N10 C40 132.9(11) . .
N11 N10 C40 119.4(14) . .
N10 C48 N12 109.4(15) . .
C47 N11 N10 105(2) . .
C47 N12 C48 105.5(19) . .
N12 C47 N11 110(3) . .
C59 N13 C58 123.3(13) . .
C59 N13 C57 118.1(14) . .
C58 N13 C57 118.2(12) . .
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 . .
O14 C59 N13 124.0(18) . .
O14 C59 H59 118.0 . .
N13 C59 H59 118.0 . .
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 . .
C61 N14 C62 118.8(9) . .
C61 N14 C60 119.4(9) . .
C62 N14 C60 117.7(9) . .
O15 C62 N14 105.1(17) . .
O15 C62 H62 127.4 . .
N14 C62 H62 127.4 . .
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 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.378(9) .
C1 C6 1.396(9) .
C1 C37 1.499(9) .
C2 C3 1.388(9) .
C2 O13 1.394(8) .
C3 C4 1.383(9) .
C3 C35 1.522(8) .
C4 C5 1.391(8) .
C4 H4 0.9300 .
C5 C6 1.395(8) .
C5 C26 1.517(9) .
C6 O6 1.377(6) .
C7 C12 1.374(8) .
C7 C8 1.423(8) .
C7 C38 1.505(8) .
C8 O7 1.378(6) .
C8 C9 1.381(8) .
C9 C10 1.403(8) .
C9 C26 1.502(8) .
C10 C11 1.389(8) .
C10 H10 0.9300 .
C11 C12 1.388(7) .
C11 C29 1.523(8) .
C12 O8 1.387(7) .
C13 C18 1.388(9) .
C13 C14 1.406(9) .
C13 C39 1.498(9) .
C14 O9 1.387(7) .
C14 C15 1.393(8) .
C15 C16 1.397(8) .
C15 C29 1.507(9) .
C16 C17 1.359(9) .
C16 H16 0.9300 .
C17 C18 1.393(9) .
C17 C32 1.546(9) .
C18 O10 1.378(8) .
C19 C20 1.394(12) .
C19 C24 1.395(11) .
C19 C40 1.489(11) .
C20 C21 1.381(11) .
C20 O11 1.404(10) .
C21 C22 1.399(10) .
C21 C32 1.531(11) .
C22 C23 1.382(10) .
C22 H22 0.9300 .
C23 C24 1.394(10) .
C23 C35 1.525(11) .
C24 O12 1.385(9) .
C25 O6 1.401(7) .
C25 O7 1.405(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.553(8) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O8 1.410(7) .
C28 O9 1.421(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.536(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O10 1.399(10) .
C31 O11 1.410(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.553(10) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O13 1.433(10) .
C34 O12 1.441(9) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.527(9) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N1 1.444(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N4 1.465(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 N7 1.446(8) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N10 1.480(12) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N2 1.319(8) .
C41 N3 1.338(9) .
C41 H41 0.9300 .
C42 N3 1.315(9) .
C42 N1 1.321(8) .
C42 H42 0.9300 .
C43 N5 1.301(9) .
C43 N6 1.341(10) .
C43 H43 0.9300 .
C44 N6 1.303(9) .
C44 N4 1.321(8) .
C44 H44 0.9300 .
C45 N9 1.314(10) .
C45 N8 1.318(10) .
C45 H45 0.9300 .
C46 N9 1.313(10) .
C46 N7 1.326(8) .
C46 H46 0.9300 .
C49 O2 1.239(9) .
C49 O1 1.248(9) .
C49 C50 1.474(11) .
C49 Cd1 2.740(8) .
C50 C55 1.369(10) .
C50 C51 1.384(12) .
C51 C52 1.362(14) .
C51 H51 0.9300 .
C52 O5 1.348(16) .
C52 C53 1.384(19) .
C53 C54 1.388(18) .
C53 H53 0.9300 .
C54 C55 1.381(12) .
C54 C56 1.58(2) .
C55 H55 0.9300 .
C56 O3 1.10(2) .
C56 O4 1.255(17) .
N1 N2 1.355(8) .
N3 Cd1 2.324(5) .
N4 N5 1.348(8) .
N6 Cd1 2.319(6) .
N7 N8 1.350(9) .
N9 Cd1 2.344(6) 3_656
O1 Cd1 2.296(5) .
O2 Cd1 2.509(6) .
O3 Cd1 2.269(12) 2_655
O5 H5 0.8200 .
Cd1 O3 2.269(12) 2_645
Cd1 N9 2.344(6) 3_656
N10 C48 1.346(16) .
N10 N11 1.39(2) .
C48 N12 1.364(17) .
N11 C47 1.36(3) .
N12 C47 1.35(3) .
N13 C59 1.271(17) .
N13 C58 1.438(18) .
N13 C57 1.452(14) .
O14 C59 1.255(16) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C59 H59 0.9300 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
N14 C61 1.479(9) .
N14 C62 1.482(9) .
N14 C60 1.485(9) .
O15 C62 1.36(3) .
C62 H62 0.9300 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 2.1(10) .
C37 C1 C2 C3 -177.3(6) .
C6 C1 C2 O13 -179.4(6) .
C37 C1 C2 O13 1.1(9) .
C1 C2 C3 C4 0.6(10) .
O13 C2 C3 C4 -177.9(6) .
C1 C2 C3 C35 -178.0(6) .
O13 C2 C3 C35 3.5(10) .
C2 C3 C4 C5 -1.3(10) .
C35 C3 C4 C5 177.2(6) .
C3 C4 C5 C6 -0.6(9) .
C3 C4 C5 C26 -177.9(6) .
C4 C5 C6 O6 178.0(5) .
C26 C5 C6 O6 -4.7(8) .
C4 C5 C6 C1 3.4(8) .
C26 C5 C6 C1 -179.2(5) .
C2 C1 C6 O6 -178.9(5) .
C37 C1 C6 O6 0.6(8) .
C2 C1 C6 C5 -4.2(9) .
C37 C1 C6 C5 175.3(5) .
C12 C7 C8 O7 -179.9(5) .
C38 C7 C8 O7 5.0(8) .
C12 C7 C8 C9 1.9(8) .
C38 C7 C8 C9 -173.2(5) .
O7 C8 C9 C10 -178.5(5) .
C7 C8 C9 C10 -0.3(8) .
O7 C8 C9 C26 3.7(8) .
C7 C8 C9 C26 -178.1(5) .
C8 C9 C10 C11 -0.9(9) .
C26 C9 C10 C11 176.8(5) .
C9 C10 C11 C12 0.5(9) .
C9 C10 C11 C29 -177.0(5) .
C8 C7 C12 O8 179.4(5) .
C38 C7 C12 O8 -5.5(8) .
C8 C7 C12 C11 -2.4(8) .
C38 C7 C12 C11 172.7(5) .
C10 C11 C12 C7 1.2(9) .
C29 C11 C12 C7 178.8(5) .
C10 C11 C12 O8 179.4(5) .
C29 C11 C12 O8 -3.1(8) .
C18 C13 C14 O9 178.1(5) .
C39 C13 C14 O9 2.5(8) .
C18 C13 C14 C15 3.0(9) .
C39 C13 C14 C15 -172.6(6) .
O9 C14 C15 C16 -176.7(5) .
C13 C14 C15 C16 -1.8(8) .
O9 C14 C15 C29 2.9(8) .
C13 C14 C15 C29 177.7(5) .
C14 C15 C16 C17 -0.4(9) .
C29 C15 C16 C17 -179.9(6) .
C15 C16 C17 C18 1.3(9) .
C15 C16 C17 C32 -175.7(6) .
C14 C13 C18 O10 -178.6(6) .
C39 C13 C18 O10 -3.1(10) .
C14 C13 C18 C17 -2.1(10) .
C39 C13 C18 C17 173.4(6) .
C16 C17 C18 O10 176.5(6) .
C32 C17 C18 O10 -6.4(9) .
C16 C17 C18 C13 0.0(10) .
C32 C17 C18 C13 177.2(6) .
C24 C19 C20 C21 1.2(10) .
C40 C19 C20 C21 -176.5(6) .
C24 C19 C20 O11 176.0(6) .
C40 C19 C20 O11 -1.7(10) .
C19 C20 C21 C22 -0.5(10) .
O11 C20 C21 C22 -175.1(5) .
C19 C20 C21 C32 -177.6(6) .
O11 C20 C21 C32 7.8(9) .
C20 C21 C22 C23 0.6(9) .
C32 C21 C22 C23 177.6(5) .
C21 C22 C23 C24 -1.3(9) .
C21 C22 C23 C35 -178.2(5) .
C22 C23 C24 O12 175.5(5) .
C35 C23 C24 O12 -7.6(8) .
C22 C23 C24 C19 2.0(9) .
C35 C23 C24 C19 178.9(6) .
C20 C19 C24 O12 -175.4(6) .
C40 C19 C24 O12 2.3(10) .
C20 C19 C24 C23 -1.9(10) .
C40 C19 C24 C23 175.8(6) .
C8 C9 C26 C5 86.8(6) .
C10 C9 C26 C5 -90.9(6) .
C8 C9 C26 C27 -146.7(6) .
C10 C9 C26 C27 35.6(8) .
C4 C5 C26 C9 92.3(6) .
C6 C5 C26 C9 -84.8(6) .
C4 C5 C26 C27 -33.9(8) .
C6 C5 C26 C27 148.9(6) .
C14 C15 C29 C11 86.7(6) .
C16 C15 C29 C11 -93.8(6) .
C14 C15 C29 C30 -148.5(5) .
C16 C15 C29 C30 31.0(8) .
C12 C11 C29 C15 -87.2(6) .
C10 C11 C29 C15 90.2(6) .
C12 C11 C29 C30 147.1(6) .
C10 C11 C29 C30 -35.5(8) .
C20 C21 C32 C17 84.6(7) .
C22 C21 C32 C17 -92.3(7) .
C20 C21 C32 C33 -150.8(6) .
C22 C21 C32 C33 32.3(9) .
C16 C17 C32 C21 90.7(8) .
C18 C17 C32 C21 -86.3(8) .
C16 C17 C32 C33 -34.9(9) .
C18 C17 C32 C33 148.1(6) .
C4 C3 C35 C23 -93.1(8) .
C2 C3 C35 C23 85.4(8) .
C4 C3 C35 C36 34.4(9) .
C2 C3 C35 C36 -147.1(7) .
C22 C23 C35 C3 94.6(7) .
C24 C23 C35 C3 -82.1(7) .
C22 C23 C35 C36 -32.4(8) .
C24 C23 C35 C36 150.8(6) .
C2 C1 C37 N1 -107.8(7) .
C6 C1 C37 N1 72.7(8) .
C12 C7 C38 N4 104.4(6) .
C8 C7 C38 N4 -80.7(7) .
C18 C13 C39 N7 110.1(7) .
C14 C13 C39 N7 -74.4(8) .
C20 C19 C40 N10 -97.9(10) .
C24 C19 C40 N10 84.5(10) .
O2 C49 C50 C55 -179.7(6) .
O1 C49 C50 C55 1.5(10) .
Cd1 C49 C50 C55 27(4) .
O2 C49 C50 C51 1.2(10) .
O1 C49 C50 C51 -177.6(7) .
Cd1 C49 C50 C51 -152(4) .
C55 C50 C51 C52 0.5(12) .
C49 C50 C51 C52 179.7(8) .
C50 C51 C52 O5 -179.2(9) .
C50 C51 C52 C53 -1.1(15) .
O5 C52 C53 C54 177.3(10) .
C51 C52 C53 C54 -0.9(17) .
C52 C53 C54 C55 3.2(15) .
C52 C53 C54 C56 -175.1(10) .
C51 C50 C55 C54 2.0(11) .
C49 C50 C55 C54 -177.1(6) .
C53 C54 C55 C50 -3.8(12) .
C56 C54 C55 C50 174.6(8) .
C55 C54 C56 O3 5(2) .
C53 C54 C56 O3 -177.0(15) .
C55 C54 C56 O4 -178.1(10) .
C53 C54 C56 O4 0.1(17) .
N3 C42 N1 N2 -0.3(8) .
N3 C42 N1 C37 179.9(6) .
C1 C37 N1 C42 -123.9(7) .
C1 C37 N1 N2 56.4(8) .
N3 C41 N2 N1 0.0(10) .
C42 N1 N2 C41 0.2(8) .
C37 N1 N2 C41 180.0(6) .
N1 C42 N3 C41 0.3(8) .
N1 C42 N3 Cd1 -164.9(4) .
N2 C41 N3 C42 -0.2(10) .
N2 C41 N3 Cd1 165.0(5) .
N6 C44 N4 N5 -1.3(7) .
N6 C44 N4 C38 175.8(6) .
C7 C38 N4 C44 127.9(6) .
C7 C38 N4 N5 -55.4(8) .
N6 C43 N5 N4 -0.3(8) .
C44 N4 N5 C43 0.9(7) .
C38 N4 N5 C43 -176.4(6) .
N4 C44 N6 C43 1.0(8) .
N4 C44 N6 Cd1 152.8(4) .
N5 C43 N6 C44 -0.4(9) .
N5 C43 N6 Cd1 -151.9(5) .
N9 C46 N7 N8 0.1(9) .
N9 C46 N7 C39 179.5(7) .
C13 C39 N7 C46 123.8(8) .
C13 C39 N7 N8 -56.8(10) .
N9 C45 N8 N7 -1.0(11) .
C46 N7 N8 C45 0.5(9) .
C39 N7 N8 C45 -178.9(7) .
N7 C46 N9 C45 -0.6(9) .
N7 C46 N9 Cd1 -179.8(5) 3_656
N8 C45 N9 C46 1.0(11) .
N8 C45 N9 Cd1 179.9(6) 3_656
O2 C49 O1 Cd1 -2.4(7) .
C50 C49 O1 Cd1 176.4(5) .
O1 C49 O2 Cd1 2.2(7) .
C50 C49 O2 Cd1 -176.5(6) .
O4 C56 O3 Cd1 24(3) 2_655
C54 C56 O3 Cd1 -159.9(8) 2_655
C5 C6 O6 C25 78.9(7) .
C1 C6 O6 C25 -106.3(6) .
O7 C25 O6 C6 -90.3(7) .
C9 C8 O7 C25 -80.1(7) .
C7 C8 O7 C25 101.7(6) .
O6 C25 O7 C8 90.8(6) .
C7 C12 O8 C28 -100.4(6) .
C11 C12 O8 C28 81.3(6) .
O9 C28 O8 C12 -95.7(6) .
C15 C14 O9 C28 -78.2(7) .
C13 C14 O9 C28 106.7(6) .
O8 C28 O9 C14 92.6(6) .
C13 C18 O10 C31 -98.0(7) .
C17 C18 O10 C31 85.4(8) .
O11 C31 O10 C18 -92.9(7) .
C21 C20 O11 C31 -83.0(9) .
C19 C20 O11 C31 102.1(8) .
O10 C31 O11 C20 90.1(9) .
C23 C24 O12 C34 83.7(8) .
C19 C24 O12 C34 -102.5(8) .
O13 C34 O12 C24 -91.3(9) .
C1 C2 O13 C34 97.6(8) .
C3 C2 O13 C34 -83.9(8) .
O12 C34 O13 C2 92.3(7) .
C49 O1 Cd1 O3 -164.8(5) 2_645
C49 O1 Cd1 N6 14.7(6) .
C49 O1 Cd1 N3 -74.6(5) .
C49 O1 Cd1 N9 110.8(5) 3_656
C49 O1 Cd1 O2 1.2(4) .
C44 N6 Cd1 O3 1.3(6) 2_645
C43 N6 Cd1 O3 147.0(6) 2_645
C44 N6 Cd1 O1 -178.4(4) .
C43 N6 Cd1 O1 -32.6(7) .
C44 N6 Cd1 N3 -87.6(5) .
C43 N6 Cd1 N3 58.2(6) .
C44 N6 Cd1 N9 91.3(5) 3_656
C43 N6 Cd1 N9 -122.9(6) 3_656
C44 N6 Cd1 O2 -167.5(5) .
C43 N6 Cd1 O2 -21.7(6) .
C44 N6 Cd1 C49 -171.2(5) .
C43 N6 Cd1 C49 -25.5(6) .
C42 N3 Cd1 O3 9.4(7) 2_645
C41 N3 Cd1 O3 -152.1(8) 2_645
C42 N3 Cd1 O1 -121.4(6) .
C41 N3 Cd1 O1 77.0(7) .
C42 N3 Cd1 N6 100.3(6) .
C41 N3 Cd1 N6 -61.3(7) .
C42 N3 Cd1 N9 -71(2) 3_656
C41 N3 Cd1 N9 127.8(18) 3_656
C42 N3 Cd1 O2 -174.0(6) .
C41 N3 Cd1 O2 24.4(7) .
C42 N3 Cd1 C49 -147.4(7) .
C41 N3 Cd1 C49 51.0(7) .
C49 O2 Cd1 O3 116(2) 2_645
C49 O2 Cd1 O1 -1.2(4) .
C49 O2 Cd1 N6 -172.3(4) .
C49 O2 Cd1 N3 98.9(4) .
C49 O2 Cd1 N9 -74.2(4) 3_656
O2 C49 Cd1 O3 -153.0(8) 2_645
O1 C49 Cd1 O3 29.2(10) 2_645
C50 C49 Cd1 O3 2(4) 2_645
O2 C49 Cd1 O1 177.8(7) .
C50 C49 Cd1 O1 -28(4) .
O2 C49 Cd1 N6 8.3(4) .
O1 C49 Cd1 N6 -169.5(4) .
C50 C49 Cd1 N6 163(4) .
O2 C49 Cd1 N3 -77.5(4) .
O1 C49 Cd1 N3 104.7(5) .
C50 C49 Cd1 N3 77(4) .
O2 C49 Cd1 N9 109.3(4) 3_656
O1 C49 Cd1 N9 -68.5(5) 3_656
C50 C49 Cd1 N9 -96(4) 3_656
O1 C49 Cd1 O2 -177.8(7) .
C50 C49 Cd1 O2 155(4) .
C19 C40 N10 C48 17.8(19) .
C19 C40 N10 N11 -164.5(15) .
N11 N10 C48 N12 -1(2) .
C40 N10 C48 N12 177.3(13) .
C48 N10 N11 C47 -9(3) .
C40 N10 N11 C47 172.9(19) .
N10 C48 N12 C47 10(2) .
C48 N12 C47 N11 -16(3) .
N10 N11 C47 N12 15(4) .
C58 N13 C59 O14 -7(2) .
C57 N13 C59 O14 -180.0(14) .
C61 N14 C62 O15 20(4) .
C60 N14 C62 O15 177(2) .
