#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209152.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_7209152
loop_
_publ_author_name
'Zhang, Ming-Dao'
'Di, Chang-Miao'
'Qin, Ling'
'Yang, Qing-Xiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Chiral 3D/3D hetero-interpenetrating framework with six kinds of helices,
 3D polyrotaxane and 2D network via one-pot reaction
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              227
_journal_paper_doi               10.1039/c2ce26696b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C97 H77 Cd2 N9 O16 S2'
_chemical_formula_sum            'C97 H77 Cd2 N9 O16 S2'
_chemical_formula_weight         1913.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4538(13)
_cell_length_b                   25.3442(17)
_cell_length_c                   37.783(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.017
_cell_measurement_theta_min      2.349
_cell_volume                     17671(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            80205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2273
_refine_ls_number_reflns         34173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0634
_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)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                23396
_reflns_number_total             34173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26696b.txt
_cod_data_source_block           zz
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7209152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.8143(3) 0.4535(3) 0.37172(16) 0.0424(14) Uani 1 1 d .
H1 H 0.8505 0.4782 0.3673 0.051 Uiso 1 1 calc R
C2 C 0.7761(3) 0.4571(2) 0.40335(15) 0.0384(13) Uani 1 1 d .
H2 H 0.7890 0.4820 0.4203 0.046 Uiso 1 1 calc R
C3 C 0.7150(3) 0.4210(2) 0.40972(14) 0.0331(12) Uani 1 1 d .
C4 C 0.7028(3) 0.3825(3) 0.38342(15) 0.0445(14) Uani 1 1 d .
H4 H 0.6665 0.3573 0.3861 0.053 Uiso 1 1 calc R
C5 C 0.7497(4) 0.3833(3) 0.35126(19) 0.0570(18) Uani 1 1 d .
H5 H 0.7411 0.3590 0.3333 0.068 Uiso 1 1 calc R
C6 C 0.2994(4) 0.6976(3) 0.56234(19) 0.0538(17) Uani 1 1 d .
H6 H 0.3015 0.7194 0.5821 0.065 Uiso 1 1 calc R
C7 C 0.3424(3) 0.6527(2) 0.5604(2) 0.0486(16) Uani 1 1 d .
H7 H 0.3737 0.6459 0.5791 0.058 Uiso 1 1 calc R
C8 C 0.3416(3) 0.6155(2) 0.53098(16) 0.0420(14) Uani 1 1 d .
C9 C 0.2956(4) 0.6277(2) 0.50548(19) 0.0515(16) Uani 1 1 d .
H9 H 0.2911 0.6061 0.4857 0.062 Uiso 1 1 calc R
C10 C 0.2509(4) 0.6767(2) 0.50870(19) 0.0524(17) Uani 1 1 d .
H10 H 0.2182 0.6850 0.4908 0.063 Uiso 1 1 calc R
C11 C 0.5237(4) 0.1897(2) 0.65514(16) 0.0480(15) Uani 1 1 d .
H11 H 0.5525 0.1596 0.6545 0.058 Uiso 1 1 calc R
C12 C 0.5357(4) 0.2296(2) 0.62888(17) 0.0479(15) Uani 1 1 d .
H12 H 0.5716 0.2256 0.6118 0.058 Uiso 1 1 calc R
C13 C 0.4938(3) 0.2727(2) 0.62965(15) 0.0401(14) Uani 1 1 d .
C14 C 0.4396(3) 0.2780(3) 0.65536(15) 0.0439(14) Uani 1 1 d .
H14 H 0.4109 0.3080 0.6566 0.053 Uiso 1 1 calc R
C15 C 0.4306(4) 0.2359(2) 0.67919(15) 0.0451(15) Uani 1 1 d .
H15 H 0.3922 0.2378 0.6951 0.054 Uiso 1 1 calc R
C16 C 0.6728(3) 0.4240(2) 0.44175(14) 0.0335(12) Uani 1 1 d .
C17 C 0.6665(3) 0.4706(2) 0.46056(14) 0.0380(13) Uani 1 1 d .
H17 H 0.6925 0.4999 0.4530 0.046 Uiso 1 1 calc R
C18 C 0.6230(3) 0.4752(3) 0.49007(17) 0.0475(15) Uani 1 1 d .
H18 H 0.6224 0.5065 0.5029 0.057 Uiso 1 1 calc R
C19 C 0.5804(3) 0.4331(2) 0.50060(16) 0.0429(14) Uani 1 1 d .
C20 C 0.5844(3) 0.3869(2) 0.48128(16) 0.0446(14) Uani 1 1 d .
H20 H 0.5559 0.3583 0.4879 0.053 Uiso 1 1 calc R
C21 C 0.6289(3) 0.3821(2) 0.45279(16) 0.0451(15) Uani 1 1 d .
H21 H 0.6302 0.3503 0.4404 0.054 Uiso 1 1 calc R
C22 C 0.4513(3) 0.5002(2) 0.49830(15) 0.0386(13) Uani 1 1 d .
H22 H 0.4609 0.4832 0.4770 0.046 Uiso 1 1 calc R
C23 C 0.4041(3) 0.5429(2) 0.49920(17) 0.0450(15) Uani 1 1 d .
H23 H 0.3821 0.5546 0.4785 0.054 Uiso 1 1 calc R
C24 C 0.3899(3) 0.5683(2) 0.53106(16) 0.0395(13) Uani 1 1 d .
C25 C 0.4228(3) 0.5510(2) 0.56203(17) 0.0432(14) Uani 1 1 d .
H25 H 0.4133 0.5680 0.5833 0.052 Uiso 1 1 calc R
C26 C 0.4700(3) 0.5083(2) 0.56113(15) 0.0418(14) Uani 1 1 d .
H26 H 0.4921 0.4966 0.5819 0.050 Uiso 1 1 calc R
C27 C 0.4843(3) 0.4829(2) 0.52927(16) 0.0401(13) Uani 1 1 d .
C28 C 0.4524(3) 0.3879(2) 0.56817(17) 0.0437(14) Uani 1 1 d .
H28 H 0.4138 0.4094 0.5618 0.052 Uiso 1 1 calc R
C29 C 0.4422(3) 0.3475(2) 0.59200(15) 0.0411(14) Uani 1 1 d .
H29 H 0.3958 0.3406 0.6005 0.049 Uiso 1 1 calc R
C30 C 0.5009(3) 0.3160(2) 0.60386(16) 0.0427(14) Uani 1 1 d .
C31 C 0.5714(3) 0.3259(2) 0.58848(16) 0.0433(14) Uani 1 1 d .
H31 H 0.6106 0.3048 0.5949 0.052 Uiso 1 1 calc R
C32 C 0.5814(3) 0.3676(2) 0.56362(16) 0.0428(14) Uani 1 1 d .
H32 H 0.6270 0.3750 0.5544 0.051 Uiso 1 1 calc R
C33 C 0.5212(3) 0.3966(2) 0.55360(16) 0.0444(14) Uani 1 1 d .
C34 C 0.5072(3) 0.5593(2) 0.69375(17) 0.0439(14) Uani 1 1 d .
C35 C 0.5638(3) 0.5175(2) 0.68504(16) 0.0408(14) Uani 1 1 d .
C36 C 0.6255(3) 0.5142(2) 0.70624(17) 0.0397(13) Uani 1 1 d .
H36 H 0.6329 0.5382 0.7245 0.048 Uiso 1 1 calc R
C37 C 0.6756(3) 0.4747(2) 0.69971(17) 0.0409(13) Uani 1 1 d .
H37 H 0.7168 0.4718 0.7137 0.049 Uiso 1 1 calc R
C38 C 0.6641(3) 0.4404(2) 0.67287(16) 0.0367(13) Uani 1 1 d .
C39 C 0.6036(4) 0.4432(2) 0.65115(17) 0.0476(15) Uani 1 1 d .
H39 H 0.5994 0.4201 0.6321 0.057 Uiso 1 1 calc R
C40 C 0.5475(4) 0.4810(2) 0.65761(15) 0.0458(15) Uani 1 1 d .
H40 H 0.5042 0.4817 0.6450 0.055 Uiso 1 1 calc R
C41 C 0.6984(3) 0.3353(2) 0.68959(17) 0.0402(14) Uani 1 1 d .
C42 C 0.6287(3) 0.3219(2) 0.69428(16) 0.0429(14) Uani 1 1 d .
H42 H 0.5921 0.3423 0.6843 0.051 Uiso 1 1 calc R
C43 C 0.6111(3) 0.2769(2) 0.71420(18) 0.0466(15) Uani 1 1 d .
H43 H 0.5625 0.2689 0.7180 0.056 Uiso 1 1 calc R
C44 C 0.6614(3) 0.2456(2) 0.72783(16) 0.0371(12) Uani 1 1 d .
C45 C 0.7327(3) 0.2566(2) 0.72156(16) 0.0402(14) Uani 1 1 d .
H45 H 0.7682 0.2341 0.7304 0.048 Uiso 1 1 calc R
C46 C 0.7539(3) 0.3028(2) 0.70141(16) 0.0405(13) Uani 1 1 d .
H46 H 0.8022 0.3103 0.6966 0.049 Uiso 1 1 calc R
C47 C 0.6424(3) 0.1997(2) 0.74917(14) 0.0330(11) Uani 1 1 d .
C48 C 0.4617(3) 0.5516(2) 0.82316(17) 0.0430(14) Uani 1 1 d .
C49 C 0.4155(3) 0.5079(2) 0.83468(15) 0.0403(14) Uani 1 1 d .
C50 C 0.3425(3) 0.5068(2) 0.82557(17) 0.0413(14) Uani 1 1 d .
H50 H 0.3229 0.5337 0.8119 0.050 Uiso 1 1 calc R
C51 C 0.2989(4) 0.4655(3) 0.83697(16) 0.0474(15) Uani 1 1 d .
H51 H 0.2501 0.4647 0.8309 0.057 Uiso 1 1 calc R
C52 C 0.3282(3) 0.4252(2) 0.85748(15) 0.0373(13) Uani 1 1 d .
C53 C 0.4012(3) 0.4264(2) 0.86658(16) 0.0430(14) Uani 1 1 d .
H53 H 0.4208 0.3995 0.8803 0.052 Uiso 1 1 calc R
C54 C 0.4448(3) 0.4677(3) 0.85518(15) 0.0449(15) Uani 1 1 d .
H54 H 0.4936 0.4685 0.8613 0.054 Uiso 1 1 calc R
C55 C 0.2943(3) 0.3220(2) 0.83868(15) 0.0388(13) Uani 1 1 d .
C56 C 0.2517(3) 0.3188(3) 0.80893(16) 0.0442(14) Uani 1 1 d .
H56 H 0.2137 0.3424 0.8053 0.053 Uiso 1 1 calc R
C57 C 0.2673(3) 0.2783(2) 0.78368(16) 0.0436(14) Uani 1 1 d .
H57 H 0.2370 0.2734 0.7643 0.052 Uiso 1 1 calc R
C58 C 0.3292(3) 0.2456(2) 0.78833(16) 0.0384(13) Uani 1 1 d .
C59 C 0.3702(3) 0.2518(3) 0.81896(15) 0.0429(14) Uani 1 1 d .
H59 H 0.4105 0.2303 0.8223 0.052 Uiso 1 1 calc R
C60 C 0.3532(3) 0.2891(2) 0.84488(18) 0.0457(15) Uani 1 1 d .
H60 H 0.3803 0.2917 0.8656 0.055 Uiso 1 1 calc R
C61 C 0.3504(3) 0.2042(2) 0.76319(17) 0.0432(14) Uani 1 1 d .
C62 C 0.6993(3) 0.0588(2) 0.86048(15) 0.0392(13) Uani 1 1 d .
H62 H 0.6602 0.0361 0.8574 0.047 Uiso 1 1 calc R
C63 C 0.7446(3) 0.0501(2) 0.88850(15) 0.0412(13) Uani 1 1 d .
H63 H 0.7380 0.0205 0.9027 0.049 Uiso 1 1 calc R
C64 C 0.7997(3) 0.0849(2) 0.89586(14) 0.0381(13) Uani 1 1 d .
C65 C 0.8122(3) 0.1264(3) 0.87213(17) 0.0512(16) Uani 1 1 d .
H65 H 0.8523 0.1484 0.8743 0.061 Uiso 1 1 calc R
C66 C 0.7607(3) 0.1334(3) 0.84473(17) 0.0509(17) Uani 1 1 d .
H66 H 0.7635 0.1640 0.8313 0.061 Uiso 1 1 calc R
C67 C 1.0293(3) 0.3151(2) 1.13479(15) 0.0401(13) Uani 1 1 d .
H67 H 1.0066 0.3478 1.1326 0.048 Uiso 1 1 calc R
C68 C 1.0118(3) 0.2793(2) 1.11140(17) 0.0431(14) Uani 1 1 d .
H68 H 0.9802 0.2876 1.0930 0.052 Uiso 1 1 calc R
C69 C 1.0414(3) 0.2270(2) 1.11420(16) 0.0422(14) Uani 1 1 d .
C70 C 1.0907(3) 0.2196(2) 1.14147(17) 0.0468(15) Uani 1 1 d .
H70 H 1.1118 0.1868 1.1454 0.056 Uiso 1 1 calc R
C71 C 1.1077(3) 0.2626(2) 1.16289(17) 0.0487(16) Uani 1 1 d .
H71 H 1.1441 0.2579 1.1796 0.058 Uiso 1 1 calc R
C72 C 1.1571(4) -0.2084(3) 1.0795(2) 0.0542(17) Uani 1 1 d .
H72 H 1.1521 -0.2280 1.1002 0.065 Uiso 1 1 calc R
C73 C 1.1172(4) -0.1634(3) 1.0755(2) 0.0554(17) Uani 1 1 d .
H73 H 1.0842 -0.1532 1.0927 0.066 Uiso 1 1 calc R
C74 C 1.1267(3) -0.1335(2) 1.04538(17) 0.0442(14) Uani 1 1 d .
C75 C 1.1771(4) -0.1511(2) 1.0207(2) 0.0506(16) Uani 1 1 d .
H75 H 1.1882 -0.1316 1.0006 0.061 Uiso 1 1 calc R
C76 C 1.2110(4) -0.2005(3) 1.02766(19) 0.0522(16) Uani 1 1 d .
H76 H 1.2409 -0.2145 1.0102 0.063 Uiso 1 1 calc R
C77 C 0.8445(3) 0.0811(2) 0.92898(14) 0.0385(13) Uani 1 1 d .
C78 C 0.8409(3) 0.0323(2) 0.94976(16) 0.0384(13) Uani 1 1 d .
H78 H 0.8093 0.0054 0.9433 0.046 Uiso 1 1 calc R
C79 C 0.8852(3) 0.0267(2) 0.97933(15) 0.0404(13) Uani 1 1 d .
H79 H 0.8851 -0.0046 0.9921 0.049 Uiso 1 1 calc R
C80 C 0.9303(3) 0.0688(2) 0.98986(16) 0.0408(13) Uani 1 1 d .
C81 C 0.9336(3) 0.1137(2) 0.96944(14) 0.0419(14) Uani 1 1 d .
H81 H 0.9661 0.1402 0.9757 0.050 Uiso 1 1 calc R
C82 C 0.8913(3) 0.1208(3) 0.94044(15) 0.0447(14) Uani 1 1 d .
H82 H 0.8934 0.1524 0.9281 0.054 Uiso 1 1 calc R
C83 C 1.0263(3) 0.1861(2) 1.08913(16) 0.0393(13) Uani 1 1 d .
C84 C 0.9607(3) 0.1850(2) 1.06991(15) 0.0409(13) Uani 1 1 d .
H84 H 0.9293 0.2136 1.0714 0.049 Uiso 1 1 calc R
C85 C 0.9420(3) 0.1429(2) 1.04923(15) 0.0382(13) Uani 1 1 d .
H85 H 0.8954 0.1404 1.0400 0.046 Uiso 1 1 calc R
C86 C 0.9933(3) 0.1034(2) 1.04198(16) 0.0413(13) Uani 1 1 d .
C87 C 1.0587(3) 0.1044(3) 1.06082(16) 0.0443(14) Uani 1 1 d .
H87 H 1.0920 0.0773 1.0574 0.053 Uiso 1 1 calc R
C88 C 1.0750(3) 0.1437(3) 1.08401(16) 0.0429(14) Uani 1 1 d .
H88 H 1.1183 0.1426 1.0966 0.051 Uiso 1 1 calc R
C89 C 1.0114(3) 0.0101(2) 1.02460(17) 0.0395(13) Uani 1 1 d .
C90 C 1.0525(4) -0.0106(2) 0.99859(17) 0.0485(16) Uani 1 1 d .
H90 H 1.0545 0.0058 0.9766 0.058 Uiso 1 1 calc R
C91 C 1.0928(4) -0.0575(2) 1.00479(16) 0.0449(15) Uani 1 1 d .
H91 H 1.1226 -0.0714 0.9873 0.054 Uiso 1 1 calc R
C92 C 1.0868(3) -0.0828(2) 1.03806(15) 0.0350(12) Uani 1 1 d .
C93 C 1.0449(3) -0.0607(2) 1.06345(16) 0.0457(15) Uani 1 1 d .
H93 H 1.0437 -0.0758 1.0859 0.055 Uiso 1 1 calc R
C94 C 1.0025(3) -0.0150(2) 1.05650(18) 0.0425(14) Uani 1 1 d .
H94 H 0.9697 -0.0024 1.0731 0.051 Uiso 1 1 calc R
C95 C 0.4930(3) 0.3085(2) 0.18944(15) 0.0359(12) Uani 1 1 d .
C96 C 0.4403(3) 0.2667(2) 0.18280(18) 0.0445(15) Uani 1 1 d .
C97 C 0.3768(3) 0.2631(2) 0.20243(16) 0.0401(13) Uani 1 1 d .
H97 H 0.3674 0.2875 0.2202 0.048 Uiso 1 1 calc R
C98 C 0.3273(3) 0.2232(2) 0.19543(18) 0.0424(14) Uani 1 1 d .
H98 H 0.2848 0.2208 0.2086 0.051 Uiso 1 1 calc R
C99 C 0.3413(4) 0.1867(3) 0.16881(18) 0.0526(16) Uani 1 1 d .
C100 C 0.4048(3) 0.1902(3) 0.14919(17) 0.0488(15) Uani 1 1 d .
H100 H 0.4142 0.1658 0.1314 0.059 Uiso 1 1 calc R
C101 C 0.4543(4) 0.2302(2) 0.15618(17) 0.0471(15) Uani 1 1 d .
H101 H 0.4968 0.2326 0.1430 0.056 Uiso 1 1 calc R
C102 C 0.3083(3) 0.0805(2) 0.18450(15) 0.0398(13) Uani 1 1 d .
C103 C 0.3802(3) 0.0697(2) 0.19278(16) 0.0436(14) Uani 1 1 d .
H103 H 0.4168 0.0917 0.1845 0.052 Uiso 1 1 calc R
C104 C 0.3973(3) 0.0260(3) 0.21337(17) 0.0484(15) Uani 1 1 d .
H104 H 0.4454 0.0188 0.2189 0.058 Uiso 1 1 calc R
C105 C 0.3426(3) -0.0069(2) 0.22568(17) 0.0426(14) Uani 1 1 d .
C106 C 0.2707(3) 0.0039(2) 0.21741(16) 0.0413(14) Uani 1 1 d .
H106 H 0.2341 -0.0181 0.2257 0.050 Uiso 1 1 calc R
C107 C 0.2535(3) 0.0476(2) 0.19682(16) 0.0389(13) Uani 1 1 d .
H107 H 0.2055 0.0549 0.1913 0.047 Uiso 1 1 calc R
C108 C 0.3570(3) -0.0502(2) 0.25076(16) 0.0403(13) Uani 1 1 d .
C109 C 0.5481(4) 0.3003(3) 0.31921(16) 0.0467(15) Uani 1 1 d .
C110 C 0.5970(3) 0.2559(2) 0.32996(17) 0.0423(14) Uani 1 1 d .
C111 C 0.5702(4) 0.2172(2) 0.35300(16) 0.0436(14) Uani 1 1 d .
H111 H 0.5239 0.2212 0.3623 0.052 Uiso 1 1 calc R
C112 C 0.6119(3) 0.1720(2) 0.36263(15) 0.0418(13) Uani 1 1 d .
H112 H 0.5928 0.1446 0.3761 0.050 Uiso 1 1 calc R
C113 C 0.6837(3) 0.1719(2) 0.35034(15) 0.0401(13) Uani 1 1 d .
C114 C 0.7141(3) 0.2096(2) 0.32706(16) 0.0425(14) Uani 1 1 d .
H114 H 0.7610 0.2068 0.3182 0.051 Uiso 1 1 calc R
C115 C 0.6669(3) 0.2523(3) 0.31831(18) 0.0506(17) Uani 1 1 d .
H115 H 0.6847 0.2790 0.3039 0.061 Uiso 1 1 calc R
C116 C 0.7124(3) 0.0676(2) 0.32957(15) 0.0401(13) Uani 1 1 d .
C117 C 0.6530(4) 0.0358(2) 0.33694(16) 0.0443(14) Uani 1 1 d .
H117 H 0.6269 0.0409 0.3577 0.053 Uiso 1 1 calc R
C118 C 0.6332(3) -0.0022(2) 0.31436(17) 0.0454(15) Uani 1 1 d .
H118 H 0.5944 -0.0244 0.3195 0.055 Uiso 1 1 calc R
C119 C 0.6732(3) -0.0078(2) 0.28217(16) 0.0427(14) Uani 1 1 d .
C120 C 0.7331(3) 0.0273(2) 0.2745(2) 0.0488(15) Uani 1 1 d .
H120 H 0.7589 0.0240 0.2534 0.059 Uiso 1 1 calc R
C121 C 0.7507(4) 0.0645(2) 0.29797(15) 0.0450(14) Uani 1 1 d .
H121 H 0.7882 0.0880 0.2933 0.054 Uiso 1 1 calc R
C122 C 0.6528(3) -0.0503(2) 0.25692(17) 0.0406(13) Uani 1 1 d .
C123 C 0.4017(4) -0.0075(2) 0.33384(19) 0.0510(17) Uani 1 1 d .
H123 H 0.3686 -0.0021 0.3157 0.061 Uiso 1 1 calc R
C124 C 0.4179(4) 0.0347(3) 0.35546(17) 0.0485(16) Uani 1 1 d .
H124 H 0.3965 0.0674 0.3515 0.058 Uiso 1 1 calc R
C125 C 0.4676(3) 0.0279(2) 0.38378(16) 0.0417(13) Uani 1 1 d .
C126 C 0.4976(3) -0.0197(2) 0.38656(15) 0.0364(13) Uani 1 1 d .
H126 H 0.5335 -0.0251 0.4035 0.044 Uiso 1 1 calc R
C127 C 0.4769(3) -0.0617(3) 0.36496(17) 0.0448(14) Uani 1 1 d .
H127 H 0.4954 -0.0951 0.3695 0.054 Uiso 1 1 calc R
C128 C 0.2657(4) 0.4450(3) 0.47002(19) 0.0543(17) Uani 1 1 d .
H128 H 0.2301 0.4546 0.4862 0.065 Uiso 1 1 calc R
C129 C 0.3070(3) 0.4016(2) 0.47538(19) 0.0486(16) Uani 1 1 d .
H129 H 0.2999 0.3817 0.4958 0.058 Uiso 1 1 calc R
C130 C 0.3601(4) 0.3859(2) 0.4512(2) 0.0526(16) Uani 1 1 d .
C131 C 0.3679(4) 0.4180(3) 0.42004(18) 0.0509(16) Uani 1 1 d .
H131 H 0.4010 0.4084 0.4027 0.061 Uiso 1 1 calc R
C132 C 0.3265(4) 0.4634(3) 0.4156(2) 0.0583(19) Uani 1 1 d .
H132 H 0.3336 0.4848 0.3960 0.070 Uiso 1 1 calc R
C133 C 0.7584(4) 0.1435(3) 0.64890(19) 0.0563(18) Uani 1 1 d .
H133 H 0.7553 0.1155 0.6647 0.068 Uiso 1 1 calc R
C134 C 0.7066(4) 0.1450(3) 0.62034(19) 0.0541(17) Uani 1 1 d .
H134 H 0.6676 0.1218 0.6193 0.065 Uiso 1 1 calc R
C135 C 0.7187(3) 0.1840(2) 0.59388(14) 0.0375(13) Uani 1 1 d .
C136 C 0.7727(4) 0.2197(3) 0.6003(2) 0.0557(17) Uani 1 1 d .
H136 H 0.7786 0.2486 0.5854 0.067 Uiso 1 1 calc R
C137 C 0.8199(4) 0.2125(2) 0.62969(17) 0.0477(15) Uani 1 1 d .
H137 H 0.8608 0.2339 0.6310 0.057 Uiso 1 1 calc R
C138 C 0.4831(3) 0.0724(2) 0.40746(15) 0.0407(13) Uani 1 1 d .
C139 C 0.4314(3) 0.1129(2) 0.41253(16) 0.0405(13) Uani 1 1 d .
H139 H 0.3876 0.1117 0.4004 0.049 Uiso 1 1 calc R
C140 C 0.4459(3) 0.1557(2) 0.43604(17) 0.0446(14) Uani 1 1 d .
H140 H 0.4118 0.1819 0.4402 0.053 Uiso 1 1 calc R
C141 C 0.5161(4) 0.1565(2) 0.45319(18) 0.0457(15) Uani 1 1 d .
C142 C 0.5647(3) 0.1183(3) 0.44698(16) 0.0445(15) Uani 1 1 d .
H142 H 0.6102 0.1203 0.4574 0.053 Uiso 1 1 calc R
C143 C 0.5488(3) 0.0769(3) 0.42589(15) 0.0425(14) Uani 1 1 d .
H143 H 0.5829 0.0502 0.4235 0.051 Uiso 1 1 calc R
C144 C 0.4932(3) 0.2741(2) 0.43780(16) 0.0421(14) Uani 1 1 d .
H144 H 0.5211 0.2595 0.4198 0.051 Uiso 1 1 calc R
C145 C 0.4535(3) 0.3211(2) 0.43078(16) 0.0431(14) Uani 1 1 d .
H145 H 0.4580 0.3390 0.4094 0.052 Uiso 1 1 calc R
C146 C 0.4075(3) 0.3391(3) 0.45742(16) 0.0448(15) Uani 1 1 d .
C147 C 0.4074(3) 0.3161(3) 0.49163(19) 0.0486(16) Uani 1 1 d .
H147 H 0.3812 0.3316 0.5099 0.058 Uiso 1 1 calc R
C148 C 0.4478(3) 0.2690(2) 0.49794(16) 0.0406(13) Uani 1 1 d .
H148 H 0.4453 0.2516 0.5196 0.049 Uiso 1 1 calc R
C149 C 0.4916(3) 0.2499(2) 0.47008(16) 0.0407(13) Uani 1 1 d .
C150 C 0.5756(3) 0.1955(2) 0.50486(16) 0.0374(13) Uani 1 1 d .
C151 C 0.6207(3) 0.2387(2) 0.51405(16) 0.0406(13) Uani 1 1 d .
H151 H 0.6194 0.2695 0.5007 0.049 Uiso 1 1 calc R
C152 C 0.6686(3) 0.2349(3) 0.54393(17) 0.0453(15) Uani 1 1 d .
H152 H 0.6978 0.2630 0.5506 0.054 Uiso 1 1 calc R
C153 C 0.6694(3) 0.1855(3) 0.56320(17) 0.0432(14) Uani 1 1 d .
C154 C 0.6231(4) 0.1466(3) 0.55366(17) 0.0497(15) Uani 1 1 d .
H154 H 0.6218 0.1161 0.5674 0.060 Uiso 1 1 calc R
C155 C 0.5755(3) 0.1496(2) 0.52342(16) 0.0410(14) Uani 1 1 d .
H155 H 0.5461 0.1214 0.5169 0.049 Uiso 1 1 calc R
C156 C 0.2415(3) -0.1097(3) 0.34901(16) 0.0445(14) Uani 1 1 d .
H156 H 0.2407 -0.0783 0.3363 0.053 Uiso 1 1 calc R
C157 C 0.1901(4) -0.1163(3) 0.37475(17) 0.0501(15) Uani 1 1 d .
H157 H 0.1499 -0.0942 0.3762 0.060 Uiso 1 1 calc R
C158 C 0.2009(3) -0.1588(2) 0.39956(16) 0.0431(14) Uani 1 1 d .
C159 C 0.2556(3) -0.1935(2) 0.39112(16) 0.0440(14) Uani 1 1 d .
H159 H 0.2637 -0.2226 0.4056 0.053 Uiso 1 1 calc R
C160 C 0.2988(3) -0.1860(2) 0.36148(15) 0.0422(14) Uani 1 1 d .
H160 H 0.3334 -0.2116 0.3563 0.051 Uiso 1 1 calc R
C161 C -0.0660(4) 0.0149(3) 0.67715(16) 0.0489(16) Uani 1 1 d .
H161 H -0.0997 0.0096 0.6951 0.059 Uiso 1 1 calc R
C162 C -0.0614(3) -0.0213(2) 0.65168(16) 0.0428(14) Uani 1 1 d .
H162 H -0.0938 -0.0494 0.6514 0.051 Uiso 1 1 calc R
C163 C -0.0097(3) -0.0176(2) 0.62600(17) 0.0410(14) Uani 1 1 d .
C164 C 0.0364(3) 0.0262(2) 0.62672(17) 0.0459(15) Uani 1 1 d .
H164 H 0.0717 0.0299 0.6093 0.055 Uiso 1 1 calc R
C166 C -0.2379(4) -0.4298(3) 0.51921(18) 0.0525(17) Uani 1 1 d .
H166 H -0.2740 -0.4389 0.5032 0.063 Uiso 1 1 calc R
C167 C -0.1984(3) -0.3808(3) 0.51349(16) 0.0474(15) Uani 1 1 d .
H167 H -0.2087 -0.3595 0.4941 0.057 Uiso 1 1 calc R
C168 C -0.1447(3) -0.3664(2) 0.53761(14) 0.0336(12) Uani 1 1 d .
C169 C -0.1363(3) -0.4020(2) 0.56486(16) 0.0429(14) Uani 1 1 d .
H169 H -0.1023 -0.3943 0.5823 0.051 Uiso 1 1 calc R
C170 C -0.1752(4) -0.4485(3) 0.56791(19) 0.0523(17) Uani 1 1 d .
H170 H -0.1651 -0.4712 0.5866 0.063 Uiso 1 1 calc R
C171 C 0.1543(3) -0.1643(2) 0.43131(16) 0.0409(14) Uani 1 1 d .
C172 C 0.1094(3) -0.1232(2) 0.44302(17) 0.0452(14) Uani 1 1 d .
H172 H 0.1073 -0.0919 0.4302 0.054 Uiso 1 1 calc R
C173 C 0.0693(3) -0.1284(2) 0.47271(17) 0.0444(14) Uani 1 1 d .
H173 H 0.0401 -0.1004 0.4798 0.053 Uiso 1 1 calc R
C174 C 0.0703(3) -0.1753(3) 0.49342(15) 0.0426(14) Uani 1 1 d .
C175 C 0.1175(3) -0.2150(2) 0.48251(16) 0.0417(14) Uani 1 1 d .
H175 H 0.1216 -0.2455 0.4960 0.050 Uiso 1 1 calc R
C176 C 0.1583(3) -0.2097(2) 0.45192(16) 0.0368(13) Uani 1 1 d .
H176 H 0.1889 -0.2370 0.4450 0.044 Uiso 1 1 calc R
C177 C 0.0009(3) -0.0594(2) 0.59966(14) 0.0314(12) Uani 1 1 d .
C178 C -0.0566(3) -0.0920(2) 0.59117(16) 0.0394(13) Uani 1 1 d .
H178 H -0.1012 -0.0870 0.6021 0.047 Uiso 1 1 calc R
C179 C -0.0481(3) -0.1323(2) 0.56622(16) 0.0426(14) Uani 1 1 d .
H179 H -0.0875 -0.1540 0.5613 0.051 Uiso 1 1 calc R
C180 C 0.0189(3) -0.1415(3) 0.54796(14) 0.0429(14) Uani 1 1 d .
C181 C 0.0770(3) -0.1068(2) 0.55664(15) 0.0406(13) Uani 1 1 d .
H181 H 0.1216 -0.1107 0.5455 0.049 Uiso 1 1 calc R
C182 C 0.0673(3) -0.0664(3) 0.58202(15) 0.0439(15) Uani 1 1 d .
H182 H 0.1058 -0.0440 0.5872 0.053 Uiso 1 1 calc R
C183 C -0.1018(3) -0.3178(2) 0.53445(15) 0.0361(13) Uani 1 1 d .
C184 C -0.0950(3) -0.2921(2) 0.50242(17) 0.0432(15) Uani 1 1 d .
H184 H -0.1183 -0.3059 0.4827 0.052 Uiso 1 1 calc R
C185 C -0.0554(3) -0.2474(2) 0.49873(16) 0.0400(13) Uani 1 1 d .
H185 H -0.0555 -0.2290 0.4774 0.048 Uiso 1 1 calc R
C186 C -0.0145(3) -0.2292(2) 0.52726(18) 0.0455(14) Uani 1 1 d .
C187 C -0.0208(4) -0.2526(2) 0.55941(16) 0.0452(14) Uani 1 1 d .
H187 H 0.0038 -0.2387 0.5788 0.054 Uiso 1 1 calc R
C188 C -0.0653(3) -0.2989(2) 0.56368(17) 0.0452(15) Uani 1 1 d .
H188 H -0.0693 -0.3155 0.5855 0.054 Uiso 1 1 calc R
C189 C 0.5165(4) 0.9349(3) 0.7295(2) 0.0587(19) Uani 1 1 d .
H18A H 0.5245 0.9598 0.7482 0.088 Uiso 1 1 calc R
H18B H 0.4682 0.9390 0.7205 0.088 Uiso 1 1 calc R
H18C H 0.5507 0.9410 0.7108 0.088 Uiso 1 1 calc R
C190 C 0.4926(5) 0.8421(3) 0.7190(2) 0.067(2) Uani 1 1 d .
H19A H 0.5289 0.8289 0.7031 0.101 Uiso 1 1 calc R
H19B H 0.4542 0.8581 0.7056 0.101 Uiso 1 1 calc R
H19C H 0.4734 0.8135 0.7327 0.101 Uiso 1 1 calc R
C191 C 0.5699(4) 0.8736(3) 0.7732(2) 0.065(2) Uani 1 1 d .
H191 H 0.5951 0.8421 0.7759 0.078 Uiso 1 1 calc R
C192 C 0.4675(4) 0.1284(3) 0.2862(2) 0.066(2) Uani 1 1 d .
H19D H 0.4345 0.1021 0.2774 0.099 Uiso 1 1 calc R
H19E H 0.4412 0.1601 0.2915 0.099 Uiso 1 1 calc R
H19F H 0.4906 0.1156 0.3073 0.099 Uiso 1 1 calc R
C193 C 0.5353(4) 0.1928(3) 0.2476(2) 0.064(2) Uani 1 1 d .
H19G H 0.5838 0.1959 0.2387 0.096 Uiso 1 1 calc R
H19H H 0.5289 0.2164 0.2672 0.096 Uiso 1 1 calc R
H19I H 0.5015 0.2016 0.2292 0.096 Uiso 1 1 calc R
C194 C 0.5642(4) 0.0977(3) 0.24433(19) 0.0578(18) Uani 1 1 d .
H194 H 0.5536 0.0637 0.2520 0.069 Uiso 1 1 calc R
Cd1 Cd 0.47314(2) 0.132680(15) 0.726053(10) 0.03255(9) Uani 1 1 d .
Cd2 Cd 0.61450(2) 0.122910(17) 0.799176(11) 0.03678(10) Uani 1 1 d .
Cd3 Cd 0.52281(2) -0.120543(16) 0.225130(11) 0.03432(9) Uani 1 1 d .
Cd4 Cd 0.38773(2) -0.124072(16) 0.301993(11) 0.03714(10) Uani 1 1 d .
N1 N 0.8016(3) 0.4167(2) 0.34763(14) 0.0475(13) Uani 1 1 d .
N2 N 0.2567(3) 0.7088(2) 0.53642(15) 0.0504(14) Uani 1 1 d .
N3 N 0.4731(3) 0.19357(19) 0.68054(13) 0.0431(12) Uani 1 1 d .
N4 N 0.5325(3) 0.4384(2) 0.52875(14) 0.0434(12) Uani 1 1 d .
N5 N 0.7084(2) 0.0988(2) 0.83685(13) 0.0385(11) Uani 1 1 d .
N6 N 1.0765(3) 0.30989(18) 1.16156(12) 0.0355(11) Uani 1 1 d .
N7 N 1.2035(3) -0.2254(2) 1.05449(15) 0.0489(13) Uani 1 1 d .
N8 N 0.9770(3) 0.0594(2) 1.01934(12) 0.0419(12) Uani 1 1 d .
N9 N 0.4297(3) -0.0547(2) 0.33707(13) 0.0402(12) Uani 1 1 d .
N10 N 0.2781(3) 0.4756(2) 0.43895(14) 0.0511(14) Uani 1 1 d .
N11 N 0.8100(3) 0.1787(2) 0.65446(15) 0.0498(13) Uani 1 1 d .
N12 N 0.2937(3) -0.1454(2) 0.34051(14) 0.0452(13) Uani 1 1 d .
N13 N -0.0238(3) 0.06002(18) 0.67863(12) 0.0343(10) Uani 1 1 d .
C165 C 0.0307(4) 0.0623(2) 0.65170(15) 0.0438(14) Uani 1 1 d .
H165 H 0.0633 0.0903 0.6518 0.053 Uiso 1 1 calc R
N14 N -0.2256(3) -0.4613(2) 0.54532(15) 0.0519(14) Uani 1 1 d .
N15 N 0.0260(2) -0.18138(19) 0.52394(12) 0.0339(10) Uani 1 1 d .
N16 N 0.5310(3) 0.2004(2) 0.47505(14) 0.0435(12) Uani 1 1 d .
N17 N 0.5255(3) 0.8821(2) 0.74303(15) 0.0524(13) Uani 1 1 d .
N18 N 0.5228(3) 0.1396(2) 0.25910(15) 0.0530(13) Uani 1 1 d .
O1 O 0.5089(2) 0.58373(16) 0.72057(12) 0.0485(11) Uani 1 1 d .
O2 O 0.4572(2) 0.56456(17) 0.66960(12) 0.0459(11) Uani 1 1 d .
O3 O 0.6895(2) 0.18427(16) 0.77060(11) 0.0404(10) Uani 1 1 d .
O4 O 0.5795(2) 0.18113(16) 0.74932(12) 0.0415(10) Uani 1 1 d .
O5 O 0.4146(2) 0.19034(18) 0.76148(11) 0.0439(10) Uani 1 1 d .
O6 O 0.2966(2) 0.1924(2) 0.74346(12) 0.0495(11) Uani 1 1 d .
O7 O 0.5222(3) 0.55703(18) 0.83734(13) 0.0544(12) Uani 1 1 d .
O8 O 0.4431(2) 0.58037(17) 0.79671(11) 0.0449(10) Uani 1 1 d .
O9 O 0.5410(2) 0.31874(19) 0.16553(12) 0.0474(11) Uani 1 1 d .
O10 O 0.4936(2) 0.33370(16) 0.21829(11) 0.0417(10) Uani 1 1 d .
O11 O 0.4217(2) -0.06993(16) 0.25038(11) 0.0411(10) Uani 1 1 d .
O12 O 0.3133(2) -0.06405(17) 0.27156(11) 0.0414(10) Uani 1 1 d .
O13 O 0.7015(2) -0.07176(19) 0.23784(13) 0.0517(12) Uani 1 1 d .
O14 O 0.5864(2) -0.06332(17) 0.25737(12) 0.0452(11) Uani 1 1 d .
O15 O 0.5666(2) 0.32725(18) 0.29286(11) 0.0464(10) Uani 1 1 d .
O16 O 0.4915(2) 0.30584(17) 0.33827(12) 0.0444(10) Uani 1 1 d .
O17 O 0.7210(3) 0.37605(18) 0.62669(12) 0.0523(11) Uani 1 1 d .
O18 O 0.7935(2) 0.40608(18) 0.67822(13) 0.0503(11) Uani 1 1 d .
O19 O 0.1986(2) 0.38675(17) 0.86502(12) 0.0456(10) Uani 1 1 d .
O20 O 0.2963(2) 0.35322(16) 0.90310(12) 0.0454(10) Uani 1 1 d .
O21 O 0.2873(2) 0.12304(19) 0.12336(12) 0.0533(12) Uani 1 1 d .
O22 O 0.2125(2) 0.15212(17) 0.17196(13) 0.0498(11) Uani 1 1 d .
O23 O 0.8113(2) 0.12891(17) 0.35367(12) 0.0485(11) Uani 1 1 d .
O24 O 0.7144(2) 0.10046(18) 0.39504(11) 0.0483(11) Uani 1 1 d .
O25 O 0.5746(3) 0.91011(19) 0.79650(14) 0.0618(13) Uani 1 1 d .
O26 O 0.6141(2) 0.10264(17) 0.22166(13) 0.0567(11) Uani 1 1 d .
O1W O 0.3635(2) 0.09566(16) 0.71849(11) 0.0421(10) Uani 1 1 d .
H1X H 0.3272 0.1185 0.7283 0.050 Uiso 1 1 d R
H1Y H 0.3540 0.0905 0.6937 0.050 Uiso 1 1 d R
O2W O 0.6530(2) 0.06280(15) 0.75765(11) 0.0395(9) Uani 1 1 d .
H2X H 0.7048 0.0599 0.7586 0.047 Uiso 1 1 d R
H2Y H 0.6386 0.0744 0.7345 0.047 Uiso 1 1 d R
O3W O 0.6288(2) -0.16168(16) 0.21874(11) 0.0435(10) Uani 1 1 d .
H3X H 0.6669 -0.1388 0.2268 0.052 Uiso 1 1 d R
H3Y H 0.6361 -0.1698 0.1942 0.052 Uiso 1 1 d R
O4W O 0.3478(2) -0.18807(16) 0.26423(11) 0.0427(10) Uani 1 1 d .
H4X H 0.3153 -0.1729 0.2472 0.051 Uiso 1 1 d R
H4Y H 0.3883 -0.2036 0.2522 0.051 Uiso 1 1 d R
O5W O 0.2540(2) 0.20573(17) 0.11138(11) 0.0484(10) Uani 1 1 d .
H5X H 0.2758 0.1768 0.1073 0.058 Uiso 1 1 d R
H5Y H 0.2323 0.2026 0.1311 0.058 Uiso 1 1 d R
O6W O 0.2026(3) 0.2938(2) 0.56237(14) 0.0629(13) Uani 1 1 d .
H6X H 0.2369 0.2908 0.5474 0.075 Uiso 1 1 d R
H6Y H 0.1952 0.3263 0.5667 0.075 Uiso 1 1 d R
S1 S 0.72735(9) 0.38967(7) 0.66408(5) 0.0484(4) Uani 1 1 d .
S2 S 0.27261(8) 0.37067(7) 0.86932(4) 0.0457(4) Uani 1 1 d .
S3 S 0.27978(9) 0.13564(7) 0.15887(5) 0.0487(4) Uani 1 1 d .
S4 S 0.73786(9) 0.11704(7) 0.36064(5) 0.0488(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.1(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.3(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C16 122.8(5) . .
C4 C3 C2 115.9(5) . .
C16 C3 C2 121.2(5) . .
C3 C4 C5 118.1(6) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
N1 C5 C4 121.9(5) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
N2 C6 C7 119.2(6) . .
N2 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C8 124.4(7) . .
C6 C7 H7 117.8 . .
C8 C7 H7 117.8 . .
C9 C8 C7 114.2(6) . .
C9 C8 C24 125.0(6) . .
C7 C8 C24 120.8(6) . .
C8 C9 C10 119.3(6) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N2 C10 C9 121.8(6) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
N3 C11 C12 123.5(5) . .
N3 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C13 C12 C11 118.1(6) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C12 C13 C14 120.3(5) . .
C12 C13 C30 122.8(5) . .
C14 C13 C30 116.9(5) . .
C13 C14 C15 117.2(6) . .
C13 C14 H14 121.4 . .
C15 C14 H14 121.4 . .
N3 C15 C14 124.5(5) . .
N3 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C17 C16 C21 116.5(5) . .
C17 C16 C3 121.4(5) . .
C21 C16 C3 121.5(5) . .
C18 C17 C16 122.4(5) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C17 C18 C19 119.9(6) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 118.1(5) . .
C20 C19 N4 121.4(5) . .
C18 C19 N4 120.4(5) . .
C21 C20 C19 121.9(5) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C16 121.1(5) . .
C20 C21 H21 119.4 . .
C16 C21 H21 119.4 . .
C23 C22 C27 120.0(6) . .
C23 C22 H22 120.0 . .
C27 C22 H22 120.0 . .
C22 C23 C24 120.0(6) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0(5) . .
C25 C24 C8 121.1(6) . .
C23 C24 C8 118.8(5) . .
C26 C25 C24 120.0(6) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C27 C26 C25 120.0(6) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C22 120.0(5) . .
C26 C27 N4 119.5(5) . .
C22 C27 N4 120.5(5) . .
C29 C28 C33 119.9(5) . .
C29 C28 H28 120.1 . .
C33 C28 H28 120.1 . .
C28 C29 C30 121.3(5) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C31 117.6(5) . .
C29 C30 C13 124.0(5) . .
C31 C30 C13 118.4(5) . .
C32 C31 C30 120.6(5) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C33 C32 C31 117.9(6) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C32 C33 C28 122.5(6) . .
C32 C33 N4 117.0(5) . .
C28 C33 N4 120.4(5) . .
O1 C34 O2 124.1(5) . .
O1 C34 C35 121.9(5) . .
O2 C34 C35 113.9(5) . .
C36 C35 C40 123.6(5) . .
C36 C35 C34 118.5(5) . .
C40 C35 C34 117.7(5) . .
C37 C36 C35 119.0(6) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C38 C37 C36 119.6(5) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 122.5(5) . .
C37 C38 S1 120.3(4) . .
C39 C38 S1 117.2(5) . .
C38 C39 C40 121.0(6) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C35 C40 C39 114.0(6) . .
C35 C40 H40 123.0 . .
C39 C40 H40 123.0 . .
C42 C41 C46 120.9(5) . .
C42 C41 S1 124.1(4) . .
C46 C41 S1 114.6(4) . .
C41 C42 C43 119.9(5) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 122.2(6) . .
C44 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
C43 C44 C45 119.0(6) . .
C43 C44 C47 121.6(5) . .
C45 C44 C47 119.4(5) . .
C44 C45 C46 121.1(5) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C41 C46 C45 116.7(5) . .
C41 C46 H46 121.6 . .
C45 C46 H46 121.6 . .
O3 C47 O4 121.5(4) . .
O3 C47 C44 116.2(4) . .
O4 C47 C44 121.7(4) . .
O7 C48 O8 120.8(5) . .
O7 C48 C49 118.6(5) . .
O8 C48 C49 120.3(5) . .
C50 C49 C54 120.0(5) . .
C50 C49 C48 120.5(5) . .
C54 C49 C48 119.5(5) . .
C51 C50 C49 120.0(6) . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.0(6) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0(5) . .
C53 C52 S2 120.8(4) . .
C51 C52 S2 119.1(4) . .
C54 C53 C52 120.0(6) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0(6) . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
C56 C55 C60 123.4(6) . .
C56 C55 S2 117.0(4) . .
C60 C55 S2 119.6(5) . .
C55 C56 C57 118.1(6) . .
C55 C56 H56 120.9 . .
C57 C56 H56 120.9 . .
C58 C57 C56 119.8(6) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C59 C58 C57 118.3(5) . .
C59 C58 C61 118.3(5) . .
C57 C58 C61 123.4(5) . .
C58 C59 C60 122.5(5) . .
C58 C59 H59 118.7 . .
C60 C59 H59 118.7 . .
C55 C60 C59 117.6(6) . .
C55 C60 H60 121.2 . .
C59 C60 H60 121.2 . .
O5 C61 O6 130.3(5) . .
O5 C61 C58 119.5(5) . .
O6 C61 C58 109.7(4) . .
N5 C62 C63 123.6(5) . .
N5 C62 H62 118.2 . .
C63 C62 H62 118.2 . .
C62 C63 C64 120.4(6) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C63 C64 C65 118.2(5) . .
C63 C64 C77 122.3(5) . .
C65 C64 C77 119.4(5) . .
C64 C65 C66 116.8(5) . .
C64 C65 H65 121.6 . .
C66 C65 H65 121.6 . .
N5 C66 C65 124.5(5) . .
N5 C66 H66 117.8 . .
C65 C66 H66 117.8 . .
C68 C67 N6 126.9(5) . .
C68 C67 H67 116.5 . .
N6 C67 H67 116.5 . .
C67 C68 C69 119.8(6) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C70 C69 C83 121.6(5) . .
C70 C69 C68 115.3(5) . .
C83 C69 C68 122.9(5) . .
C69 C70 C71 118.3(5) . .
C69 C70 H70 120.8 . .
C71 C70 H70 120.8 . .
N6 C71 C70 125.8(5) . .
N6 C71 H71 117.1 . .
C70 C71 H71 117.1 . .
N7 C72 C73 122.2(6) . .
N7 C72 H72 118.9 . .
C73 C72 H72 118.9 . .
C72 C73 C74 118.9(7) . .
C72 C73 H73 120.6 . .
C74 C73 H73 120.6 . .
C73 C74 C75 117.4(6) . .
C73 C74 C92 124.0(6) . .
C75 C74 C92 118.5(6) . .
C74 C75 C76 117.0(6) . .
C74 C75 H75 121.5 . .
C76 C75 H75 121.5 . .
N7 C76 C75 124.5(6) . .
N7 C76 H76 117.7 . .
C75 C76 H76 117.7 . .
C82 C77 C78 118.1(5) . .
C82 C77 C64 123.6(5) . .
C78 C77 C64 118.4(5) . .
C79 C78 C77 119.3(5) . .
C79 C78 H78 120.4 . .
C77 C78 H78 120.4 . .
C78 C79 C80 119.8(6) . .
C78 C79 H79 120.1 . .
C80 C79 H79 120.1 . .
C81 C80 C79 119.6(6) . .
C81 C80 N8 123.2(5) . .
C79 C80 N8 116.8(5) . .
C82 C81 C80 122.4(6) . .
C82 C81 H81 118.8 . .
C80 C81 H81 118.8 . .
C81 C82 C77 120.8(6) . .
C81 C82 H82 119.6 . .
C77 C82 H82 119.6 . .
C84 C83 C88 117.3(6) . .
C84 C83 C69 121.6(5) . .
C88 C83 C69 121.1(5) . .
C85 C84 C83 121.8(5) . .
C85 C84 H84 119.1 . .
C83 C84 H84 119.1 . .
C84 C85 C86 119.8(6) . .
C84 C85 H85 120.1 . .
C86 C85 H85 120.1 . .
C87 C86 C85 118.0(6) . .
C87 C86 N8 119.7(5) . .
C85 C86 N8 121.9(5) . .
C88 C87 C86 122.0(6) . .
C88 C87 H87 119.0 . .
C86 C87 H87 119.0 . .
C87 C88 C83 120.3(6) . .
C87 C88 H88 119.8 . .
C83 C88 H88 119.8 . .
C90 C89 C94 121.9(6) . .
C90 C89 N8 119.6(5) . .
C94 C89 N8 118.5(5) . .
C89 C90 C91 120.0(6) . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
C92 C91 C90 118.9(6) . .
C92 C91 H91 120.5 . .
C90 C91 H91 120.5 . .
C93 C92 C91 119.2(6) . .
C93 C92 C74 120.1(6) . .
C91 C92 C74 120.7(5) . .
C92 C93 C94 121.3(6) . .
C92 C93 H93 119.3 . .
C94 C93 H93 119.3 . .
C89 C94 C93 118.2(6) . .
C89 C94 H94 120.9 . .
C93 C94 H94 120.9 . .
O10 C95 O9 119.7(4) . .
O10 C95 C96 121.4(5) . .
O9 C95 C96 118.8(5) . .
C97 C96 C101 120.0(6) . .
C97 C96 C95 121.1(6) . .
C101 C96 C95 118.9(5) . .
C98 C97 C96 120.0(6) . .
C98 C97 H97 120.0 . .
C96 C97 H97 120.0 . .
C97 C98 C99 120.0(6) . .
C97 C98 H98 120.0 . .
C99 C98 H98 120.0 . .
C98 C99 C100 120.0(6) . .
C98 C99 S3 121.5(5) . .
C100 C99 S3 118.5(5) . .
C99 C100 C101 120.0(6) . .
C99 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C100 C101 C96 120.0(6) . .
C100 C101 H101 120.0 . .
C96 C101 H101 120.0 . .
C103 C102 C107 120.0(6) . .
C103 C102 S3 124.0(5) . .
C107 C102 S3 116.0(4) . .
C104 C103 C102 120.0(5) . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.0(6) . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 120.0(6) . .
C106 C105 C108 117.6(6) . .
C104 C105 C108 122.1(5) . .
C105 C106 C107 120.0(6) . .
C105 C106 H106 120.0 . .
C107 C106 H106 120.0 . .
C102 C107 C106 120.0(5) . .
C102 C107 H107 120.0 . .
C106 C107 H107 120.0 . .
O12 C108 O11 121.5(5) . .
O12 C108 C105 121.8(5) . .
O11 C108 C105 116.5(5) . .
O12 C108 Cd4 58.0(2) . .
O11 C108 Cd4 63.6(2) . .
C105 C108 Cd4 174.7(4) . .
O15 C109 O16 127.7(5) . .
O15 C109 C110 117.3(5) . .
O16 C109 C110 115.0(5) . .
C115 C110 C111 119.1(6) . .
C115 C110 C109 122.2(6) . .
C111 C110 C109 118.7(5) . .
C110 C111 C112 122.0(6) . .
C110 C111 H111 119.0 . .
C112 C111 H111 119.0 . .
C113 C112 C111 115.2(6) . .
C113 C112 H112 122.4 . .
C111 C112 H112 122.4 . .
C112 C113 C114 125.3(6) . .
C112 C113 S4 117.8(5) . .
C114 C113 S4 116.5(4) . .
C113 C114 C115 114.4(6) . .
C113 C114 H114 122.8 . .
C115 C114 H114 122.8 . .
C110 C115 C114 123.5(6) . .
C110 C115 H115 118.2 . .
C114 C115 H115 118.2 . .
C117 C116 C121 122.7(5) . .
C117 C116 S4 119.0(5) . .
C121 C116 S4 118.2(4) . .
C118 C117 C116 120.4(6) . .
C118 C117 H117 119.8 . .
C116 C117 H117 119.8 . .
C117 C118 C119 118.2(6) . .
C117 C118 H118 120.9 . .
C119 C118 H118 120.9 . .
C118 C119 C120 120.3(6) . .
C118 C119 C122 119.1(5) . .
C120 C119 C122 120.6(5) . .
C121 C120 C119 119.1(6) . .
C121 C120 H120 120.5 . .
C119 C120 H120 120.5 . .
C120 C121 C116 119.2(5) . .
C120 C121 H121 120.4 . .
C116 C121 H121 120.4 . .
O14 C122 O13 125.3(5) . .
O14 C122 C119 115.1(4) . .
O13 C122 C119 119.6(4) . .
N9 C123 C124 124.7(6) . .
N9 C123 H123 117.7 . .
C124 C123 H123 117.7 . .
C123 C124 C125 119.4(6) . .
C123 C124 H124 120.3 . .
C125 C124 H124 120.3 . .
C126 C125 C124 116.0(5) . .
C126 C125 C138 124.5(5) . .
C124 C125 C138 119.5(6) . .
C125 C126 C127 122.1(5) . .
C125 C126 H126 118.9 . .
C127 C126 H126 118.9 . .
N9 C127 C126 121.5(5) . .
N9 C127 H127 119.2 . .
C126 C127 H127 119.2 . .
C129 C128 N10 118.4(6) . .
C129 C128 H128 120.8 . .
N10 C128 H128 120.8 . .
C128 C129 C130 122.0(7) . .
C128 C129 H129 119.0 . .
C130 C129 H129 119.0 . .
C129 C130 C131 116.3(6) . .
C129 C130 C146 122.3(6) . .
C131 C130 C146 121.4(6) . .
C132 C131 C130 120.8(7) . .
C132 C131 H131 119.6 . .
C130 C131 H131 119.6 . .
N10 C132 C131 119.8(7) . .
N10 C132 H132 120.1 . .
C131 C132 H132 120.1 . .
N11 C133 C134 125.4(6) . .
N11 C133 H133 117.3 . .
C134 C133 H133 117.3 . .
C135 C134 C133 116.1(6) . .
C135 C134 H134 122.0 . .
C133 C134 H134 122.0 . .
C136 C135 C134 116.6(6) . .
C136 C135 C153 124.9(6) . .
C134 C135 C153 118.4(6) . .
C135 C136 C137 120.0(6) . .
C135 C136 H136 120.0 . .
C137 C136 H136 120.0 . .
N11 C137 C136 124.5(5) . .
N11 C137 H137 117.7 . .
C136 C137 H137 117.7 . .
C143 C138 C139 117.1(5) . .
C143 C138 C125 122.3(6) . .
C139 C138 C125 120.6(5) . .
C138 C139 C140 120.6(5) . .
C138 C139 H139 119.7 . .
C140 C139 H139 119.7 . .
C139 C140 C141 117.2(5) . .
C139 C140 H140 121.4 . .
C141 C140 H140 121.4 . .
C142 C141 N16 122.8(5) . .
C142 C141 C140 120.6(6) . .
N16 C141 C140 116.6(5) . .
C141 C142 C143 121.3(6) . .
C141 C142 H142 119.4 . .
C143 C142 H142 119.4 . .
C142 C143 C138 123.1(6) . .
C142 C143 H143 118.5 . .
C138 C143 H143 118.5 . .
C149 C144 C145 122.1(6) . .
C149 C144 H144 118.9 . .
C145 C144 H144 118.9 . .
C146 C145 C144 116.9(6) . .
C146 C145 H145 121.5 . .
C144 C145 H145 121.5 . .
C145 C146 C147 121.7(6) . .
C145 C146 C130 120.2(6) . .
C147 C146 C130 118.0(6) . .
C146 C147 C148 119.7(6) . .
C146 C147 H147 120.1 . .
C148 C147 H147 120.1 . .
C149 C148 C147 117.5(6) . .
C149 C148 H148 121.3 . .
C147 C148 H148 121.3 . .
C144 C149 C148 121.5(6) . .
C144 C149 N16 119.4(5) . .
C148 C149 N16 118.9(5) . .
C155 C150 N16 119.4(5) . .
C155 C150 C151 122.4(6) . .
N16 C150 C151 118.3(5) . .
C150 C151 C152 120.1(5) . .
C150 C151 H151 120.0 . .
C152 C151 H151 120.0 . .
C151 C152 C153 117.4(5) . .
C151 C152 H152 121.3 . .
C153 C152 H152 121.3 . .
C154 C153 C152 119.2(6) . .
C154 C153 C135 125.4(6) . .
C152 C153 C135 115.2(6) . .
C153 C154 C155 123.8(6) . .
C153 C154 H154 118.1 . .
C155 C154 H154 118.1 . .
C150 C155 C154 117.0(6) . .
C150 C155 H155 121.5 . .
C154 C155 H155 121.5 . .
N12 C156 C157 125.4(6) . .
N12 C156 H156 117.3 . .
C157 C156 H156 117.3 . .
C156 C157 C158 117.1(6) . .
C156 C157 H157 121.4 . .
C158 C157 H157 121.4 . .
C159 C158 C157 115.4(6) . .
C159 C158 C171 123.6(6) . .
C157 C158 C171 121.0(5) . .
C158 C159 C160 121.5(6) . .
C158 C159 H159 119.3 . .
C160 C159 H159 119.3 . .
N12 C160 C159 123.9(5) . .
N12 C160 H160 118.1 . .
C159 C160 H160 118.1 . .
C162 C161 N13 124.2(5) . .
C162 C161 H161 117.9 . .
N13 C161 H161 117.9 . .
C161 C162 C163 120.7(6) . .
C161 C162 H162 119.7 . .
C163 C162 H162 119.7 . .
C162 C163 C164 117.8(6) . .
C162 C163 C177 121.7(5) . .
C164 C163 C177 120.4(5) . .
C165 C164 C163 121.1(5) . .
C165 C164 H164 119.5 . .
C163 C164 H164 119.5 . .
N14 C166 C167 123.6(5) . .
N14 C166 H166 118.2 . .
C167 C166 H166 118.2 . .
C168 C167 C166 118.8(5) . .
C168 C167 H167 120.6 . .
C166 C167 H167 120.6 . .
C169 C168 C167 113.5(5) . .
C169 C168 C183 123.3(5) . .
C167 C168 C183 123.2(5) . .
C168 C169 C170 124.1(6) . .
C168 C169 H169 118.0 . .
C170 C169 H169 118.0 . .
N14 C170 C169 121.8(6) . .
N14 C170 H170 119.1 . .
C169 C170 H170 119.1 . .
C176 C171 C172 118.0(6) . .
C176 C171 C158 119.9(6) . .
C172 C171 C158 121.9(6) . .
C173 C172 C171 120.9(6) . .
C173 C172 H172 119.6 . .
C171 C172 H172 119.6 . .
C172 C173 C174 122.1(6) . .
C172 C173 H173 118.9 . .
C174 C173 H173 118.9 . .
C175 C174 N15 121.4(5) . .
C175 C174 C173 116.6(6) . .
N15 C174 C173 122.0(5) . .
C176 C175 C174 121.2(6) . .
C176 C175 H175 119.4 . .
C174 C175 H175 119.4 . .
C175 C176 C171 121.1(5) . .
C175 C176 H176 119.5 . .
C171 C176 H176 119.5 . .
C178 C177 C182 118.9(5) . .
C178 C177 C163 119.2(5) . .
C182 C177 C163 121.9(5) . .
C177 C178 C179 120.5(6) . .
C177 C178 H178 119.8 . .
C179 C178 H178 119.8 . .
C178 C179 C180 122.6(6) . .
C178 C179 H179 118.7 . .
C180 C179 H179 118.7 . .
N15 C180 C181 122.6(5) . .
N15 C180 C179 121.5(5) . .
C181 C180 C179 115.9(6) . .
C182 C181 C180 120.5(6) . .
C182 C181 H181 119.7 . .
C180 C181 H181 119.7 . .
C177 C182 C181 121.5(5) . .
C177 C182 H182 119.2 . .
C181 C182 H182 119.2 . .
C184 C183 C188 119.5(5) . .
C184 C183 C168 121.1(5) . .
C188 C183 C168 119.3(5) . .
C185 C184 C183 122.3(6) . .
C185 C184 H184 118.8 . .
C183 C184 H184 118.8 . .
C184 C185 C186 119.2(6) . .
C184 C185 H185 120.4 . .
C186 C185 H185 120.4 . .
C187 C186 C185 120.1(6) . .
C187 C186 N15 119.6(5) . .
C185 C186 N15 119.7(5) . .
C186 C187 C188 120.3(6) . .
C186 C187 H187 119.8 . .
C188 C187 H187 119.8 . .
C183 C188 C187 118.2(5) . .
C183 C188 H188 120.9 . .
C187 C188 H188 120.9 . .
N17 C189 H18A 109.5 . .
N17 C189 H18B 109.5 . .
H18A C189 H18B 109.5 . .
N17 C189 H18C 109.5 . .
H18A C189 H18C 109.5 . .
H18B C189 H18C 109.5 . .
N17 C190 H19A 109.5 . .
N17 C190 H19B 109.5 . .
H19A C190 H19B 109.5 . .
N17 C190 H19C 109.5 . .
H19A C190 H19C 109.5 . .
H19B C190 H19C 109.5 . .
O25 C191 N17 118.8(6) . .
O25 C191 H191 120.6 . .
N17 C191 H191 120.6 . .
N18 C192 H19D 109.5 . .
N18 C192 H19E 109.5 . .
H19D C192 H19E 109.5 . .
N18 C192 H19F 109.5 . .
H19D C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
N18 C193 H19G 109.5 . .
N18 C193 H19H 109.5 . .
H19G C193 H19H 109.5 . .
N18 C193 H19I 109.5 . .
H19G C193 H19I 109.5 . .
H19H C193 H19I 109.5 . .
O26 C194 N18 125.6(5) . .
O26 C194 H194 117.2 . .
N18 C194 H194 117.2 . .
O8 Cd1 O1W 109.25(16) 3_646 .
O8 Cd1 O5 162.51(15) 3_646 .
O1W Cd1 O5 85.09(15) . .
O8 Cd1 N3 96.38(17) 3_646 .
O1W Cd1 N3 100.60(18) . .
O5 Cd1 N3 90.52(17) . .
O8 Cd1 O1 85.42(16) 3_646 3_646
O1W Cd1 O1 90.88(15) . 3_646
O5 Cd1 O1 84.38(16) . 3_646
N3 Cd1 O1 167.01(18) . 3_646
O8 Cd1 O4 83.19(15) 3_646 .
O1W Cd1 O4 164.83(15) . .
O5 Cd1 O4 81.25(16) . .
N3 Cd1 O4 86.16(17) . .
O1 Cd1 O4 81.27(14) 3_646 .
O2W Cd2 O2 95.81(15) . 3_646
O2W Cd2 N5 90.78(16) . .
O2 Cd2 N5 86.90(16) 3_646 .
O2W Cd2 O3 86.73(15) . .
O2 Cd2 O3 176.68(15) 3_646 .
N5 Cd2 O3 90.93(16) . .
O2W Cd2 N6 175.38(15) . 4_457
O2 Cd2 N6 88.33(16) 3_646 4_457
N5 Cd2 N6 91.50(18) . 4_457
O3 Cd2 N6 89.21(15) . 4_457
O2W Cd2 O4 87.50(15) . .
O2 Cd2 O4 128.34(14) 3_646 .
N5 Cd2 O4 144.72(15) . .
O3 Cd2 O4 53.79(14) . .
N6 Cd2 O4 88.32(16) 4_457 .
O2W Cd2 O1 79.71(15) . 3_646
O2 Cd2 O1 53.04(14) 3_646 3_646
N5 Cd2 O1 136.91(15) . 3_646
O3 Cd2 O1 129.75(14) . 3_646
N6 Cd2 O1 101.28(16) 4_457 3_646
O4 Cd2 O1 77.30(13) . 3_646
O15 Cd3 O14 161.11(16) 3_645 .
O15 Cd3 O3W 109.89(16) 3_645 .
O14 Cd3 O3W 84.33(16) . .
O15 Cd3 N13 99.63(16) 3_645 2_554
O14 Cd3 N13 88.82(16) . 2_554
O3W Cd3 N13 102.64(16) . 2_554
O15 Cd3 O10 83.88(15) 3_645 3_645
O14 Cd3 O10 84.03(15) . 3_645
O3W Cd3 O10 88.94(14) . 3_645
N13 Cd3 O10 165.75(15) 2_554 3_645
O15 Cd3 O11 82.28(15) 3_645 .
O14 Cd3 O11 81.25(16) . .
O3W Cd3 O11 162.24(15) . .
N13 Cd3 O11 87.44(16) 2_554 .
O10 Cd3 O11 79.31(14) 3_645 .
O4W Cd4 O9 94.02(16) . 3_645
O4W Cd4 N12 89.13(17) . .
O9 Cd4 N12 86.91(17) 3_645 .
O4W Cd4 N9 175.89(17) . .
O9 Cd4 N9 88.96(18) 3_645 .
N12 Cd4 N9 93.87(19) . .
O4W Cd4 O12 88.01(15) . .
O9 Cd4 O12 177.20(15) 3_645 .
N12 Cd4 O12 91.19(16) . .
N9 Cd4 O12 89.12(17) . .
O4W Cd4 O11 89.05(15) . .
O9 Cd4 O11 128.65(15) 3_645 .
N12 Cd4 O11 144.43(16) . .
N9 Cd4 O11 86.88(16) . .
O12 Cd4 O11 53.24(14) . .
O4W Cd4 O10 77.99(14) . 3_645
O9 Cd4 O10 53.75(14) 3_645 3_645
N12 Cd4 O10 136.79(16) . 3_645
N9 Cd4 O10 101.60(16) . 3_645
O12 Cd4 O10 128.70(14) . 3_645
O11 Cd4 O10 77.16(13) . 3_645
O4W Cd4 C108 88.68(12) . .
O9 Cd4 C108 156.64(12) 3_645 .
N12 Cd4 C108 116.36(13) . .
N9 Cd4 C108 87.47(13) . .
O12 Cd4 C108 25.17(12) . .
O11 Cd4 C108 28.08(12) . .
O10 Cd4 C108 104.52(12) 3_645 .
C5 N1 C1 121.5(4) . .
C6 N2 C10 120.9(4) . .
C15 N3 C11 116.2(4) . .
C15 N3 Cd1 124.6(3) . .
C11 N3 Cd1 118.9(3) . .
C19 N4 C33 121.6(4) . .
C19 N4 C27 118.7(4) . .
C33 N4 C27 118.8(4) . .
C66 N5 C62 115.5(4) . .
C66 N5 Cd2 120.2(3) . .
C62 N5 Cd2 120.4(3) . .
C71 N6 C67 113.5(4) . .
C71 N6 Cd2 119.8(3) . 4_557
C67 N6 Cd2 126.4(3) . 4_557
C76 N7 C72 119.8(4) . .
C89 N8 C80 121.8(3) . .
C89 N8 C86 120.5(3) . .
C80 N8 C86 117.4(4) . .
C123 N9 C127 115.9(4) . .
C123 N9 Cd4 120.3(3) . .
C127 N9 Cd4 123.2(3) . .
C132 N10 C128 122.8(4) . .
C137 N11 C133 116.0(4) . .
C160 N12 C156 115.6(4) . .
C160 N12 Cd4 120.7(3) . .
C156 N12 Cd4 121.4(3) . .
C161 N13 C165 113.6(4) . .
C161 N13 Cd3 125.3(3) . 2
C165 N13 Cd3 120.2(4) . 2
C164 C165 N13 122.5(5) . .
C164 C165 H165 118.8 . .
N13 C165 H165 118.8 . .
C166 N14 C170 118.3(4) . .
C180 N15 C174 121.0(4) . .
C180 N15 C186 121.3(4) . .
C174 N15 C186 117.6(4) . .
C150 N16 C141 121.0(4) . .
C150 N16 C149 118.1(3) . .
C141 N16 C149 120.2(4) . .
C191 N17 C189 119.4(4) . .
C191 N17 C190 128.4(4) . .
C189 N17 C190 111.6(5) . .
C194 N18 C193 119.8(5) . .
C194 N18 C192 120.0(4) . .
C193 N18 C192 120.2(5) . .
C34 O1 Cd1 173.5(3) . 3_656
C34 O1 Cd2 86.1(3) . 3_656
Cd1 O1 Cd2 99.53(14) 3_656 3_656
C34 O2 Cd2 96.6(3) . 3_656
C47 O3 Cd2 95.5(2) . .
C47 O4 Cd1 156.8(3) . .
C47 O4 Cd2 89.2(2) . .
Cd1 O4 Cd2 100.45(14) . .
C61 O5 Cd1 132.4(3) . .
C48 O8 Cd1 117.1(3) . 3_656
C95 O9 Cd4 98.3(2) . 3_655
C95 O10 Cd3 172.2(3) . 3_655
C95 O10 Cd4 87.7(2) . 3_655
Cd3 O10 Cd4 99.74(15) 3_655 3_655
C108 O11 Cd3 155.0(3) . .
C108 O11 Cd4 88.3(3) . .
Cd3 O11 Cd4 102.11(15) . .
C108 O12 Cd4 96.8(3) . .
C122 O14 Cd3 132.1(3) . .
C109 O15 Cd3 111.3(3) . 3_655
Cd1 O1W H1X 109.1 . .
Cd1 O1W H1Y 110.1 . .
H1X O1W H1Y 109.5 . .
Cd2 O2W H2X 109.4 . .
Cd2 O2W H2Y 109.6 . .
H2X O2W H2Y 109.5 . .
Cd3 O3W H3X 109.0 . .
Cd3 O3W H3Y 109.2 . .
H3X O3W H3Y 109.5 . .
Cd4 O4W H4X 109.6 . .
Cd4 O4W H4Y 109.6 . .
H4X O4W H4Y 109.5 . .
H5X O5W H5Y 107.5 . .
H6X O6W H6Y 109.5 . .
O18 S1 O17 120.8(3) . .
O18 S1 C41 106.8(2) . .
O17 S1 C41 108.7(2) . .
O18 S1 C38 106.8(2) . .
O17 S1 C38 107.5(2) . .
C41 S1 C38 105.4(3) . .
O20 S2 O19 118.9(3) . .
O20 S2 C55 107.9(2) . .
O19 S2 C55 110.2(2) . .
O20 S2 C52 106.9(2) . .
O19 S2 C52 107.4(2) . .
C55 S2 C52 104.6(3) . .
O21 S3 O22 120.0(3) . .
O21 S3 C99 108.1(2) . .
O22 S3 C99 106.1(2) . .
O21 S3 C102 108.4(2) . .
O22 S3 C102 107.7(2) . .
C99 S3 C102 105.7(3) . .
O23 S4 O24 121.4(3) . .
O23 S4 C113 109.6(2) . .
O24 S4 C113 105.1(2) . .
O23 S4 C116 106.3(2) . .
O24 S4 C116 108.2(2) . .
C113 S4 C116 105.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.324(6) .
C1 C2 1.391(8) .
C1 H1 0.9300 .
C2 C3 1.473(8) .
C2 H2 0.9300 .
C3 C4 1.410(8) .
C3 C16 1.441(7) .
C4 C5 1.492(8) .
C4 H4 0.9300 .
C5 N1 1.286(6) .
C5 H5 0.9300 .
C6 N2 1.289(7) .
C6 C7 1.389(8) .
C6 H6 0.9300 .
C7 C8 1.457(9) .
C7 H7 0.9300 .
C8 C9 1.321(9) .
C8 C24 1.491(8) .
C9 C10 1.496(8) .
C9 H9 0.9300 .
C10 N2 1.331(7) .
C10 H10 0.9300 .
C11 N3 1.342(6) .
C11 C12 1.433(8) .
C11 H11 0.9300 .
C12 C13 1.340(8) .
C12 H12 0.9300 .
C13 C14 1.400(8) .
C13 C30 1.474(8) .
C14 C15 1.406(8) .
C14 H14 0.9300 .
C15 N3 1.330(6) .
C15 H15 0.9300 .
C16 C17 1.385(8) .
C16 C21 1.399(8) .
C17 C18 1.378(8) .
C17 H17 0.9300 .
C18 C19 1.385(8) .
C18 H18 0.9300 .
C19 C20 1.382(8) .
C19 N4 1.389(6) .
C20 C21 1.359(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.390(9) .
C22 C27 1.390(8) .
C22 H22 0.9300 .
C23 C24 1.390(9) .
C23 H23 0.9300 .
C24 C25 1.390(8) .
C25 C26 1.390(8) .
C25 H25 0.9300 .
C26 C27 1.390(8) .
C26 H26 0.9300 .
C27 N4 1.436(6) .
C28 C29 1.377(8) .
C28 C33 1.399(8) .
C28 H28 0.9300 .
C29 C30 1.418(8) .
C29 H29 0.9300 .
C30 C31 1.446(8) .
C31 C32 1.425(8) .
C31 H31 0.9300 .
C32 C33 1.386(8) .
C32 H32 0.9300 .
C33 N4 1.432(6) .
C34 O1 1.188(6) .
C34 O2 1.306(6) .
C34 C35 1.523(8) .
C35 C36 1.394(8) .
C35 C40 1.421(8) .
C36 C37 1.385(8) .
C36 H36 0.9300 .
C37 C38 1.352(8) .
C37 H37 0.9300 .
C38 C39 1.388(8) .
C38 S1 1.769(5) .
C39 C40 1.432(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.344(8) .
C41 C46 1.388(7) .
C41 S1 1.764(6) .
C42 C43 1.403(8) .
C42 H42 0.9300 .
C43 C44 1.327(8) .
C43 H43 0.9300 .
C44 C45 1.366(7) .
C44 C47 1.457(8) .
C45 C46 1.451(8) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 O3 1.250(5) .
C47 O4 1.254(5) .
C48 O7 1.246(6) .
C48 O8 1.284(6) .
C48 C49 1.464(8) .
C49 C50 1.390(8) .
C49 C54 1.390(8) .
C50 C51 1.390(8) .
C50 H50 0.9300 .
C51 C52 1.390(8) .
C51 H51 0.9300 .
C52 C53 1.390(8) .
C52 S2 1.779(5) .
C53 C54 1.390(8) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56 1.374(8) .
C55 C60 1.390(8) .
C55 S2 1.739(6) .
C56 C57 1.431(9) .
C56 H56 0.9300 .
C57 C58 1.422(8) .
C57 H57 0.9300 .
C58 C59 1.391(8) .
C58 C61 1.469(6) .
C59 C60 1.396(8) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 O5 1.236(6) .
C61 O6 1.278(6) .
C62 N5 1.362(6) .
C62 C63 1.366(8) .
C62 H62 0.9300 .
C63 C64 1.374(8) .
C63 H63 0.9300 .
C64 C65 1.403(8) .
C64 C77 1.502(8) .
C65 C66 1.416(8) .
C65 H65 0.9300 .
C66 N5 1.336(6) .
C66 H66 0.9300 .
C67 C68 1.309(8) .
C67 N6 1.341(5) .
C67 H67 0.9300 .
C68 C69 1.439(8) .
C68 H68 0.9300 .
C69 C70 1.386(8) .
C69 C83 1.430(8) .
C70 C71 1.394(9) .
C70 H70 0.9300 .
C71 N6 1.329(6) .
C71 H71 0.9300 .
C72 N7 1.345(7) .
C72 C73 1.367(9) .
C72 H72 0.9300 .
C73 C74 1.378(9) .
C73 H73 0.9300 .
C74 C75 1.390(9) .
C74 C92 1.507(8) .
C75 C76 1.423(9) .
C75 H75 0.9300 .
C76 N7 1.202(7) .
C76 H76 0.9300 .
C77 C82 1.394(8) .
C77 C78 1.465(8) .
C78 C79 1.392(8) .
C78 H78 0.9300 .
C79 C80 1.410(8) .
C79 H79 0.9300 .
C80 C81 1.376(8) .
C80 N8 1.429(6) .
C81 C82 1.358(8) .
C81 H81 0.9300 .
C82 H82 0.9300 .
C83 C84 1.412(8) .
C83 C88 1.415(8) .
C84 C85 1.367(8) .
C84 H84 0.9300 .
C85 C86 1.404(8) .
C85 H85 0.9300 .
C86 C87 1.402(8) .
C86 N8 1.437(6) .
C87 C88 1.360(8) .
C87 H87 0.9300 .
C88 H88 0.9300 .
C89 C90 1.347(9) .
C89 C94 1.372(9) .
C89 N8 1.417(6) .
C90 C91 1.422(9) .
C90 H90 0.9300 .
C91 C92 1.415(8) .
C91 H91 0.9300 .
C92 C93 1.354(8) .
C93 C94 1.422(8) .
C93 H93 0.9300 .
C94 H94 0.9300 .
C95 O10 1.264(6) .
C95 O9 1.292(6) .
C95 C96 1.460(8) .
C96 C97 1.390(8) .
C96 C101 1.390(9) .
C97 C98 1.390(8) .
C97 H97 0.9300 .
C98 C99 1.390(9) .
C98 H98 0.9300 .
C99 C100 1.390(9) .
C99 S3 1.762(7) .
C100 C101 1.390(9) .
C100 H100 0.9300 .
C101 H101 0.9300 .
C102 C103 1.390(8) .
C102 C107 1.390(8) .
C102 S3 1.779(6) .
C103 C104 1.390(9) .
C103 H103 0.9300 .
C104 C105 1.390(9) .
C104 H104 0.9300 .
C105 C106 1.390(8) .
C105 C108 1.475(8) .
C106 C107 1.390(8) .
C106 H106 0.9300 .
C107 H107 0.9300 .
C108 O12 1.179(6) .
C108 O11 1.296(6) .
C108 Cd4 2.752(6) .
C109 O15 1.254(6) .
C109 O16 1.277(6) .
C109 C110 1.500(8) .
C110 C115 1.365(8) .
C110 C111 1.401(9) .
C111 C112 1.428(8) .
C111 H111 0.9300 .
C112 C113 1.405(8) .
C112 H112 0.9300 .
C113 C114 1.415(8) .
C113 S4 1.755(6) .
C114 C115 1.428(9) .
C114 H114 0.9300 .
C115 H115 0.9300 .
C116 C117 1.389(8) .
C116 C121 1.390(6) .
C116 S4 1.780(6) .
C117 C118 1.337(9) .
C117 H117 0.9300 .
C118 C119 1.430(9) .
C118 H118 0.9300 .
C119 C120 1.448(8) .
C119 C122 1.488(6) .
C120 C121 1.334(7) .
C120 H120 0.9300 .
C121 H121 0.9300 .
C122 O14 1.269(6) .
C122 O13 1.273(6) .
C123 N9 1.309(6) .
C123 C124 1.380(9) .
C123 H123 0.9300 .
C124 C125 1.419(8) .
C124 H124 0.9300 .
C125 C126 1.332(8) .
C125 C138 1.467(8) .
C126 C127 1.394(8) .
C126 H126 0.9300 .
C127 N9 1.379(6) .
C127 H127 0.9300 .
C128 C129 1.352(9) .
C128 N10 1.426(8) .
C128 H128 0.9300 .
C129 C130 1.397(9) .
C129 H129 0.9300 .
C130 C131 1.439(10) .
C130 C146 1.493(9) .
C131 C132 1.390(9) .
C131 H131 0.9300 .
C132 N10 1.292(7) .
C132 H132 0.9300 .
C133 N11 1.320(7) .
C133 C134 1.442(10) .
C133 H133 0.9300 .
C134 C135 1.423(9) .
C134 H134 0.9300 .
C135 C136 1.368(9) .
C135 C153 1.473(8) .
C136 C137 1.423(10) .
C136 H136 0.9300 .
C137 N11 1.282(6) .
C137 H137 0.9300 .
C138 C143 1.403(8) .
C138 C139 1.415(8) .
C139 C140 1.427(9) .
C139 H139 0.9300 .
C140 C141 1.448(9) .
C140 H140 0.9300 .
C141 C142 1.341(8) .
C141 N16 1.412(6) .
C142 C143 1.349(8) .
C142 H142 0.9300 .
C143 H143 0.9300 .
C144 C149 1.366(8) .
C144 C145 1.423(9) .
C144 H144 0.9300 .
C145 C146 1.393(8) .
C145 H145 0.9300 .
C146 C147 1.418(9) .
C147 C148 1.427(9) .
C147 H147 0.9300 .
C148 C149 1.414(8) .
C148 H148 0.9300 .
C149 N16 1.462(6) .
C150 C155 1.358(8) .
C150 N16 1.400(6) .
C150 C151 1.419(8) .
C151 C152 1.436(8) .
C151 H151 0.9300 .
C152 C153 1.448(9) .
C152 H152 0.9300 .
C153 C154 1.355(9) .
C154 C155 1.443(9) .
C154 H154 0.9300 .
C155 H155 0.9300 .
C156 N12 1.360(6) .
C156 C157 1.369(9) .
C156 H156 0.9300 .
C157 C158 1.443(9) .
C157 H157 0.9300 .
C158 C159 1.375(8) .
C158 C171 1.482(9) .
C159 C160 1.388(8) .
C159 H159 0.9300 .
C160 N12 1.303(6) .
C160 H160 0.9300 .
C161 C162 1.333(9) .
C161 N13 1.383(6) .
C161 H161 0.9300 .
C162 C163 1.364(8) .
C162 H162 0.9300 .
C163 C164 1.398(8) .
C163 C177 1.467(8) .
C164 C165 1.319(6) .
C164 H164 0.9300 .
C166 N14 1.289(7) .
C166 C167 1.456(8) .
C166 H166 0.9300 .
C167 C168 1.394(8) .
C167 H167 0.9300 .
C168 C169 1.377(8) .
C168 C183 1.469(7) .
C169 C170 1.385(9) .
C169 H169 0.9300 .
C170 N14 1.303(7) .
C170 H170 0.9300 .
C171 C176 1.393(8) .
C171 C172 1.403(8) .
C172 C173 1.351(9) .
C172 H172 0.9300 .
C173 C174 1.424(8) .
C173 H173 0.9300 .
C174 C175 1.392(8) .
C174 N15 1.422(6) .
C175 C176 1.386(8) .
C175 H175 0.9300 .
C176 H176 0.9300 .
C177 C178 1.381(7) .
C177 C182 1.407(8) .
C178 C179 1.400(8) .
C178 H178 0.9300 .
C179 C180 1.435(8) .
C179 H179 0.9300 .
C180 N15 1.364(6) .
C180 C181 1.425(8) .
C181 C182 1.414(9) .
C181 H181 0.9300 .
C182 H182 0.9300 .
C183 C184 1.380(8) .
C183 C188 1.380(8) .
C184 C185 1.356(8) .
C184 H184 0.9300 .
C185 C186 1.394(8) .
C185 H185 0.9300 .
C186 C187 1.357(9) .
C186 N15 1.430(6) .
C187 C188 1.440(8) .
C187 H187 0.9300 .
C188 H188 0.9300 .
C189 N17 1.442(6) .
C189 H18A 0.9600 .
C189 H18B 0.9600 .
C189 H18C 0.9600 .
C190 N17 1.492(7) .
C190 H19A 0.9600 .
C190 H19B 0.9600 .
C190 H19C 0.9600 .
C191 O25 1.282(7) .
C191 N17 1.419(8) .
C191 H191 0.9300 .
C192 N18 1.473(7) .
C192 H19D 0.9600 .
C192 H19E 0.9600 .
C192 H19F 0.9600 .
C193 N18 1.434(7) .
C193 H19G 0.9600 .
C193 H19H 0.9600 .
C193 H19I 0.9600 .
C194 O26 1.265(7) .
C194 N18 1.423(8) .
C194 H194 0.9300 .
Cd1 O8 2.211(4) 3_646
Cd1 O1W 2.249(4) .
Cd1 O5 2.257(4) .
Cd1 N3 2.310(5) .
Cd1 O1 2.391(4) 3_646
Cd1 O4 2.476(4) .
Cd2 O2W 2.299(4) .
Cd2 O2 2.308(4) 3_646
Cd2 N5 2.324(5) .
Cd2 O3 2.345(4) .
Cd2 N6 2.365(5) 4_457
Cd2 O4 2.479(4) .
Cd2 O1 2.594(4) 3_646
Cd3 O15 2.222(4) 3_645
Cd3 O14 2.228(4) .
Cd3 O3W 2.230(4) .
Cd3 N13 2.333(5) 2_554
Cd3 O10 2.451(4) 3_645
Cd3 O11 2.457(4) .
Cd4 O4W 2.283(4) .
Cd4 O9 2.310(4) 3_645
Cd4 N12 2.328(5) .
Cd4 N9 2.333(5) .
Cd4 O12 2.350(4) .
Cd4 O11 2.466(4) .
Cd4 O10 2.555(4) 3_645
N6 Cd2 2.365(5) 4_557
N13 C165 1.432(8) .
N13 Cd3 2.333(5) 2
C165 H165 0.9300 .
O1 Cd1 2.391(4) 3_656
O1 Cd2 2.594(4) 3_656
O2 Cd2 2.308(4) 3_656
O8 Cd1 2.211(4) 3_656
O9 Cd4 2.310(4) 3_655
O10 Cd3 2.451(4) 3_655
O10 Cd4 2.555(4) 3_655
O15 Cd3 2.222(4) 3_655
O17 S1 1.459(5) .
O18 S1 1.396(5) .
O19 S2 1.434(4) .
O20 S2 1.420(5) .
O21 S3 1.386(5) .
O22 S3 1.400(5) .
O23 S4 1.412(4) .
O24 S4 1.433(5) .
O1W H1X 0.9602 .
O1W H1Y 0.9599 .
O2W H2X 0.9600 .
O2W H2Y 0.9599 .
O3W H3X 0.9599 .
O3W H3Y 0.9601 .
O4W H4X 0.9599 .
O4W H4Y 0.9598 .
O5W H5X 0.8500 .
O5W H5Y 0.8501 .
O6W H6X 0.8500 .
O6W H6Y 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -4.6(9) . .
C1 C2 C3 C4 3.9(8) . .
C1 C2 C3 C16 -178.6(5) . .
C16 C3 C4 C5 179.7(6) . .
C2 C3 C4 C5 -2.8(8) . .
C3 C4 C5 N1 2.3(10) . .
N2 C6 C7 C8 -1.6(10) . .
C6 C7 C8 C9 -0.2(9) . .
C6 C7 C8 C24 179.8(6) . .
C7 C8 C9 C10 0.6(9) . .
C24 C8 C9 C10 -179.4(6) . .
C8 C9 C10 N2 0.8(10) . .
N3 C11 C12 C13 -0.5(10) . .
C11 C12 C13 C14 -0.4(10) . .
C11 C12 C13 C30 -179.6(6) . .
C12 C13 C14 C15 -1.6(10) . .
C30 C13 C14 C15 177.6(6) . .
C13 C14 C15 N3 5.2(10) . .
C4 C3 C16 C17 -156.3(6) . .
C2 C3 C16 C17 26.4(8) . .
C4 C3 C16 C21 15.4(9) . .
C2 C3 C16 C21 -161.9(6) . .
C21 C16 C17 C18 4.0(9) . .
C3 C16 C17 C18 176.1(6) . .
C16 C17 C18 C19 -3.9(10) . .
C17 C18 C19 C20 1.6(10) . .
C17 C18 C19 N4 -175.4(5) . .
C18 C19 C20 C21 0.3(10) . .
N4 C19 C20 C21 177.2(6) . .
C19 C20 C21 C16 0.0(11) . .
C17 C16 C21 C20 -2.0(9) . .
C3 C16 C21 C20 -174.1(6) . .
C27 C22 C23 C24 0.0(9) . .
C22 C23 C24 C25 0.0(9) . .
C22 C23 C24 C8 177.3(5) . .
C9 C8 C24 C25 -163.6(6) . .
C7 C8 C24 C25 16.4(9) . .
C9 C8 C24 C23 19.1(9) . .
C7 C8 C24 C23 -160.9(5) . .
C23 C24 C25 C26 0.0(9) . .
C8 C24 C25 C26 -177.3(6) . .
C24 C25 C26 C27 0.0(9) . .
C25 C26 C27 C22 0.0(9) . .
C25 C26 C27 N4 -179.3(5) . .
C23 C22 C27 C26 0.0(9) . .
C23 C22 C27 N4 179.3(5) . .
C33 C28 C29 C30 3.8(10) . .
C28 C29 C30 C31 -3.6(10) . .
C28 C29 C30 C13 179.1(6) . .
C12 C13 C30 C29 147.9(7) . .
C14 C13 C30 C29 -31.3(10) . .
C12 C13 C30 C31 -29.4(10) . .
C14 C13 C30 C31 151.5(6) . .
C29 C30 C31 C32 3.1(10) . .
C13 C30 C31 C32 -179.5(6) . .
C30 C31 C32 C33 -2.8(9) . .
C31 C32 C33 C28 3.0(10) . .
C31 C32 C33 N4 179.7(5) . .
C29 C28 C33 C32 -3.6(10) . .
C29 C28 C33 N4 179.9(5) . .
O1 C34 C35 C36 -10.9(9) . .
O2 C34 C35 C36 170.3(5) . .
O1 C34 C35 C40 163.6(6) . .
O2 C34 C35 C40 -15.2(8) . .
C40 C35 C36 C37 2.6(10) . .
C34 C35 C36 C37 176.8(6) . .
C35 C36 C37 C38 0.5(9) . .
C36 C37 C38 C39 0.2(9) . .
C36 C37 C38 S1 -180.0(5) . .
C37 C38 C39 C40 -3.9(10) . .
S1 C38 C39 C40 176.3(5) . .
C36 C35 C40 C39 -5.8(9) . .
C34 C35 C40 C39 180.0(6) . .
C38 C39 C40 C35 6.4(9) . .
C46 C41 C42 C43 6.0(10) . .
S1 C41 C42 C43 178.1(5) . .
C41 C42 C43 C44 -2.4(10) . .
C42 C43 C44 C45 -1.6(10) . .
C42 C43 C44 C47 178.5(6) . .
C43 C44 C45 C46 2.2(9) . .
C47 C44 C45 C46 -178.0(6) . .
C42 C41 C46 C45 -5.3(9) . .
S1 C41 C46 C45 -178.1(5) . .
C44 C45 C46 C41 1.2(9) . .
C43 C44 C47 O3 -155.3(6) . .
C45 C44 C47 O3 24.8(8) . .
C43 C44 C47 O4 15.9(9) . .
C45 C44 C47 O4 -164.0(5) . .
O7 C48 C49 C50 165.9(5) . .
O8 C48 C49 C50 -20.7(9) . .
O7 C48 C49 C54 -13.4(9) . .
O8 C48 C49 C54 160.0(5) . .
C54 C49 C50 C51 0.0(9) . .
C48 C49 C50 C51 -179.3(6) . .
C49 C50 C51 C52 0.0(10) . .
C50 C51 C52 C53 0.0(10) . .
C50 C51 C52 S2 -176.0(5) . .
C51 C52 C53 C54 0.0(9) . .
S2 C52 C53 C54 175.9(5) . .
C52 C53 C54 C49 0.0(10) . .
C50 C49 C54 C53 0.0(10) . .
C48 C49 C54 C53 179.3(6) . .
C60 C55 C56 C57 2.3(9) . .
S2 C55 C56 C57 -178.5(4) . .
C55 C56 C57 C58 -5.2(8) . .
C56 C57 C58 C59 4.5(8) . .
C56 C57 C58 C61 -178.1(5) . .
C57 C58 C59 C60 -0.6(9) . .
C61 C58 C59 C60 -178.2(5) . .
C56 C55 C60 C59 1.5(9) . .
S2 C55 C60 C59 -177.7(5) . .
C58 C59 C60 C55 -2.3(9) . .
C59 C58 C61 O5 -27.8(6) . .
C57 C58 C61 O5 154.8(4) . .
C59 C58 C61 O6 159.1(4) . .
C57 C58 C61 O6 -18.3(6) . .
N5 C62 C63 C64 5.1(9) . .
C62 C63 C64 C65 -5.6(9) . .
C62 C63 C64 C77 171.7(6) . .
C63 C64 C65 C66 8.0(9) . .
C77 C64 C65 C66 -169.4(6) . .
C64 C65 C66 N5 -10.7(10) . .
N6 C67 C68 C69 3.5(10) . .
C67 C68 C69 C70 -3.2(9) . .
C67 C68 C69 C83 -178.3(6) . .
C83 C69 C70 C71 174.2(6) . .
C68 C69 C70 C71 -1.1(10) . .
C69 C70 C71 N6 5.9(11) . .
N7 C72 C73 C74 -2.4(11) . .
C72 C73 C74 C75 -0.2(10) . .
C72 C73 C74 C92 -179.1(6) . .
C73 C74 C75 C76 4.1(9) . .
C92 C74 C75 C76 -176.9(5) . .
C74 C75 C76 N7 -6.5(10) . .
C63 C64 C77 C82 -167.6(6) . .
C65 C64 C77 C82 9.6(9) . .
C63 C64 C77 C78 14.5(9) . .
C65 C64 C77 C78 -168.2(6) . .
C82 C77 C78 C79 -1.8(9) . .
C64 C77 C78 C79 176.1(5) . .
C77 C78 C79 C80 3.0(9) . .
C78 C79 C80 C81 -4.3(9) . .
C78 C79 C80 N8 -176.9(5) . .
C79 C80 C81 C82 4.5(9) . .
N8 C80 C81 C82 176.6(5) . .
C80 C81 C82 C77 -3.3(10) . .
C78 C77 C82 C81 1.9(9) . .
C64 C77 C82 C81 -175.9(6) . .
C70 C69 C83 C84 156.8(6) . .
C68 C69 C83 C84 -28.3(9) . .
C70 C69 C83 C88 -19.8(10) . .
C68 C69 C83 C88 155.1(6) . .
C88 C83 C84 C85 4.9(9) . .
C69 C83 C84 C85 -171.8(6) . .
C83 C84 C85 C86 -10.6(9) . .
C84 C85 C86 C87 9.8(9) . .
C84 C85 C86 N8 -177.6(5) . .
C85 C86 C87 C88 -3.8(9) . .
N8 C86 C87 C88 -176.5(5) . .
C86 C87 C88 C83 -1.8(10) . .
C84 C83 C88 C87 1.3(9) . .
C69 C83 C88 C87 178.1(6) . .
C94 C89 C90 C91 -5.1(10) . .
N8 C89 C90 C91 174.0(5) . .
C89 C90 C91 C92 2.2(9) . .
C90 C91 C92 C93 -2.1(9) . .
C90 C91 C92 C74 178.0(5) . .
C73 C74 C92 C93 7.8(9) . .
C75 C74 C92 C93 -171.0(6) . .
C73 C74 C92 C91 -172.3(6) . .
C75 C74 C92 C91 8.8(8) . .
C91 C92 C93 C94 4.7(9) . .
C74 C92 C93 C94 -175.4(5) . .
C90 C89 C94 C93 7.5(9) . .
N8 C89 C94 C93 -171.6(5) . .
C92 C93 C94 C89 -7.4(9) . .
O10 C95 C96 C97 19.4(9) . .
O9 C95 C96 C97 -162.5(5) . .
O10 C95 C96 C101 -161.1(5) . .
O9 C95 C96 C101 17.0(8) . .
C101 C96 C97 C98 0.0(9) . .
C95 C96 C97 C98 179.5(6) . .
C96 C97 C98 C99 0.0(9) . .
C97 C98 C99 C100 0.0(10) . .
C97 C98 C99 S3 -179.6(5) . .
C98 C99 C100 C101 0.0(10) . .
S3 C99 C100 C101 179.6(5) . .
C99 C100 C101 C96 0.0(10) . .
C97 C96 C101 C100 0.0(10) . .
C95 C96 C101 C100 -179.6(6) . .
C107 C102 C103 C104 0.0(9) . .
S3 C102 C103 C104 179.2(5) . .
C102 C103 C104 C105 0.0(9) . .
C103 C104 C105 C106 0.0(9) . .
C103 C104 C105 C108 -173.1(6) . .
C104 C105 C106 C107 0.0(9) . .
C108 C105 C106 C107 173.4(6) . .
C103 C102 C107 C106 0.0(9) . .
S3 C102 C107 C106 -179.3(5) . .
C105 C106 C107 C102 0.0(9) . .
C106 C105 C108 O12 -24.1(9) . .
C104 C105 C108 O12 149.2(6) . .
C106 C105 C108 O11 160.4(5) . .
C104 C105 C108 O11 -26.3(8) . .
C106 C105 C108 Cd4 -110(5) . .
C104 C105 C108 Cd4 63(5) . .
O15 C109 C110 C115 16.6(9) . .
O16 C109 C110 C115 -163.9(6) . .
O15 C109 C110 C111 -164.1(5) . .
O16 C109 C110 C111 15.4(8) . .
C115 C110 C111 C112 -4.8(10) . .
C109 C110 C111 C112 175.9(6) . .
C110 C111 C112 C113 6.2(9) . .
C111 C112 C113 C114 -6.4(9) . .
C111 C112 C113 S4 -179.1(4) . .
C112 C113 C114 C115 4.7(9) . .
S4 C113 C114 C115 177.5(5) . .
C111 C110 C115 C114 2.9(10) . .
C109 C110 C115 C114 -177.8(6) . .
C113 C114 C115 C110 -2.7(10) . .
C121 C116 C117 C118 4.5(9) . .
S4 C116 C117 C118 -179.0(5) . .
C116 C117 C118 C119 -2.0(9) . .
C117 C118 C119 C120 -0.5(9) . .
C117 C118 C119 C122 179.1(5) . .
C118 C119 C120 C121 0.7(9) . .
C122 C119 C120 C121 -178.9(4) . .
C119 C120 C121 C116 1.6(7) . .
C117 C116 C121 C120 -4.2(7) . .
S4 C116 C121 C120 179.2(4) . .
C118 C119 C122 O14 29.2(6) . .
C120 C119 C122 O14 -151.2(4) . .
C118 C119 C122 O13 -148.5(4) . .
C120 C119 C122 O13 31.1(6) . .
N9 C123 C124 C125 -0.8(11) . .
C123 C124 C125 C126 2.4(9) . .
C123 C124 C125 C138 -178.1(6) . .
C124 C125 C126 C127 -5.4(9) . .
C138 C125 C126 C127 175.2(6) . .
C125 C126 C127 N9 6.9(9) . .
N10 C128 C129 C130 -1.0(10) . .
C128 C129 C130 C131 -0.7(10) . .
C128 C129 C130 C146 178.1(6) . .
C129 C130 C131 C132 2.8(10) . .
C146 C130 C131 C132 -176.0(7) . .
C130 C131 C132 N10 -3.2(11) . .
N11 C133 C134 C135 8.3(10) . .
C133 C134 C135 C136 -7.2(9) . .
C133 C134 C135 C153 177.1(6) . .
C134 C135 C136 C137 8.4(10) . .
C153 C135 C136 C137 -176.2(6) . .
C135 C136 C137 N11 -10.6(10) . .
C126 C125 C138 C143 25.8(10) . .
C124 C125 C138 C143 -153.6(6) . .
C126 C125 C138 C139 -154.3(6) . .
C124 C125 C138 C139 26.3(9) . .
C143 C138 C139 C140 -1.2(9) . .
C125 C138 C139 C140 178.9(5) . .
C138 C139 C140 C141 2.2(9) . .
C139 C140 C141 C142 -0.2(9) . .
C139 C140 C141 N16 177.1(5) . .
N16 C141 C142 C143 -179.9(5) . .
C140 C141 C142 C143 -2.8(10) . .
C141 C142 C143 C138 3.9(10) . .
C139 C138 C143 C142 -1.8(9) . .
C125 C138 C143 C142 178.1(6) . .
C149 C144 C145 C146 -5.5(9) . .
C144 C145 C146 C147 8.4(9) . .
C144 C145 C146 C130 -175.7(6) . .
C129 C130 C146 C145 172.2(6) . .
C131 C130 C146 C145 -9.1(9) . .
C129 C130 C146 C147 -11.8(9) . .
C131 C130 C146 C147 166.9(6) . .
C145 C146 C147 C148 -8.7(10) . .
C130 C146 C147 C148 175.4(6) . .
C146 C147 C148 C149 5.5(9) . .
C145 C144 C149 C148 2.8(9) . .
C145 C144 C149 N16 177.2(5) . .
C147 C148 C149 C144 -2.7(9) . .
C147 C148 C149 N16 -177.1(5) . .
C155 C150 C151 C152 0.0(9) . .
N16 C150 C151 C152 -178.5(5) . .
C150 C151 C152 C153 1.3(9) . .
C151 C152 C153 C154 -3.5(9) . .
C151 C152 C153 C135 -179.2(5) . .
C136 C135 C153 C154 169.6(7) . .
C134 C135 C153 C154 -15.1(9) . .
C136 C135 C153 C152 -15.0(9) . .
C134 C135 C153 C152 160.3(6) . .
C152 C153 C154 C155 4.7(10) . .
C135 C153 C154 C155 179.8(6) . .
N16 C150 C155 C154 179.3(5) . .
C151 C150 C155 C154 0.8(9) . .
C153 C154 C155 C150 -3.3(10) . .
N12 C156 C157 C158 13.6(10) . .
C156 C157 C158 C159 -10.2(9) . .
C156 C157 C158 C171 171.0(6) . .
C157 C158 C159 C160 2.7(9) . .
C171 C158 C159 C160 -178.6(6) . .
C158 C159 C160 N12 3.2(10) . .
N13 C161 C162 C163 4.6(10) . .
C161 C162 C163 C164 -2.1(9) . .
C161 C162 C163 C177 174.2(6) . .
C162 C163 C164 C165 0.9(9) . .
C177 C163 C164 C165 -175.4(5) . .
N14 C166 C167 C168 -0.7(10) . .
C166 C167 C168 C169 -0.3(9) . .
C166 C167 C168 C183 -179.7(6) . .
C167 C168 C169 C170 1.9(9) . .
C183 C168 C169 C170 -178.7(6) . .
C168 C169 C170 N14 -2.5(10) . .
C159 C158 C171 C176 -8.4(9) . .
C157 C158 C171 C176 170.3(6) . .
C159 C158 C171 C172 166.8(6) . .
C157 C158 C171 C172 -14.5(9) . .
C176 C171 C172 C173 -2.4(9) . .
C158 C171 C172 C173 -177.7(6) . .
C171 C172 C173 C174 -0.1(10) . .
C172 C173 C174 C175 3.0(9) . .
C172 C173 C174 N15 -177.7(5) . .
N15 C174 C175 C176 177.3(5) . .
C173 C174 C175 C176 -3.4(9) . .
C174 C175 C176 C171 0.9(9) . .
C172 C171 C176 C175 2.0(9) . .
C158 C171 C176 C175 177.4(5) . .
C162 C163 C177 C178 25.7(8) . .
C164 C163 C177 C178 -158.1(6) . .
C162 C163 C177 C182 -156.1(6) . .
C164 C163 C177 C182 20.1(8) . .
C182 C177 C178 C179 2.0(8) . .
C163 C177 C178 C179 -179.8(5) . .
C177 C178 C179 C180 -1.0(9) . .
C178 C179 C180 N15 179.5(5) . .
C178 C179 C180 C181 -0.2(9) . .
N15 C180 C181 C182 -179.3(5) . .
C179 C180 C181 C182 0.4(9) . .
C178 C177 C182 C181 -1.8(9) . .
C163 C177 C182 C181 -179.9(5) . .
C180 C181 C182 C177 0.5(9) . .
C169 C168 C183 C184 159.6(6) . .
C167 C168 C183 C184 -21.1(9) . .
C169 C168 C183 C188 -17.6(9) . .
C167 C168 C183 C188 161.7(6) . .
C188 C183 C184 C185 -2.4(10) . .
C168 C183 C184 C185 -179.6(6) . .
C183 C184 C185 C186 6.2(10) . .
C184 C185 C186 C187 -7.4(10) . .
C184 C185 C186 N15 -178.5(5) . .
C185 C186 C187 C188 4.8(10) . .
N15 C186 C187 C188 175.9(5) . .
C184 C183 C188 C187 -0.3(9) . .
C168 C183 C188 C187 177.0(5) . .
C186 C187 C188 C183 -1.0(10) . .
O12 C108 Cd4 O4W 88.1(3) . .
O11 C108 Cd4 O4W -90.5(2) . .
C105 C108 Cd4 O4W 177(5) . .
O12 C108 Cd4 O9 -174.8(4) . 3_645
O11 C108 Cd4 O9 6.6(5) . 3_645
C105 C108 Cd4 O9 -86(5) . 3_645
O12 C108 Cd4 N12 -0.2(3) . .
O11 C108 Cd4 N12 -178.8(3) . .
C105 C108 Cd4 N12 89(5) . .
O12 C108 Cd4 N9 -93.3(3) . .
O11 C108 Cd4 N9 88.1(2) . .
C105 C108 Cd4 N9 -4(5) . .
O11 C108 Cd4 O12 -178.6(5) . .
C105 C108 Cd4 O12 89(5) . .
O12 C108 Cd4 O11 178.6(5) . .
C105 C108 Cd4 O11 -92(5) . .
O12 C108 Cd4 O10 165.4(3) . 3_645
O11 C108 Cd4 O10 -13.2(3) . 3_645
C105 C108 Cd4 O10 -105(5) . 3_645
C4 C5 N1 C1 -2.7(9) . .
C2 C1 N1 C5 4.0(8) . .
C7 C6 N2 C10 3.0(9) . .
C9 C10 N2 C6 -2.7(8) . .
C14 C15 N3 C11 -6.0(8) . .
C14 C15 N3 Cd1 167.3(5) . .
C12 C11 N3 C15 3.6(8) . .
C12 C11 N3 Cd1 -170.1(5) . .
O8 Cd1 N3 C15 178.9(4) 3_646 .
O1W Cd1 N3 C15 67.9(4) . .
O5 Cd1 N3 C15 -17.2(4) . .
O1 Cd1 N3 C15 -83.8(9) 3_646 .
O4 Cd1 N3 C15 -98.4(4) . .
O8 Cd1 N3 C11 -7.9(4) 3_646 .
O1W Cd1 N3 C11 -118.9(4) . .
O5 Cd1 N3 C11 156.0(4) . .
O1 Cd1 N3 C11 89.4(8) 3_646 .
O4 Cd1 N3 C11 74.8(4) . .
C20 C19 N4 C33 41.3(8) . .
C18 C19 N4 C33 -141.8(6) . .
C20 C19 N4 C27 -127.4(6) . .
C18 C19 N4 C27 49.4(7) . .
C32 C33 N4 C19 39.0(7) . .
C28 C33 N4 C19 -144.3(6) . .
C32 C33 N4 C27 -152.3(5) . .
C28 C33 N4 C27 24.5(7) . .
C26 C27 N4 C19 -140.8(5) . .
C22 C27 N4 C19 39.8(7) . .
C26 C27 N4 C33 50.1(6) . .
C22 C27 N4 C33 -129.3(5) . .
C65 C66 N5 C62 9.8(8) . .
C65 C66 N5 Cd2 167.6(5) . .
C63 C62 N5 C66 -6.9(7) . .
C63 C62 N5 Cd2 -164.6(4) . .
O2W Cd2 N5 C66 114.3(4) . .
O2 Cd2 N5 C66 -149.9(4) 3_646 .
O3 Cd2 N5 C66 27.6(4) . .
N6 Cd2 N5 C66 -61.6(4) 4_457 .
O4 Cd2 N5 C66 27.6(5) . .
O1 Cd2 N5 C66 -170.0(4) 3_646 .
O2W Cd2 N5 C62 -89.0(3) . .
O2 Cd2 N5 C62 6.8(3) 3_646 .
O3 Cd2 N5 C62 -175.7(3) . .
N6 Cd2 N5 C62 95.0(3) 4_457 .
O4 Cd2 N5 C62 -175.8(3) . .
O1 Cd2 N5 C62 -13.3(5) 3_646 .
C70 C71 N6 C67 -5.7(9) . .
C70 C71 N6 Cd2 179.9(6) . 4_557
C68 C67 N6 C71 0.9(8) . .
C68 C67 N6 Cd2 174.8(5) . 4_557
C75 C76 N7 C72 4.2(9) . .
C73 C72 N7 C76 0.4(9) . .
C90 C89 N8 C80 55.0(7) . .
C94 C89 N8 C80 -125.9(5) . .
C90 C89 N8 C86 -119.4(6) . .
C94 C89 N8 C86 59.7(6) . .
C81 C80 N8 C89 -134.7(5) . .
C79 C80 N8 C89 37.6(7) . .
C81 C80 N8 C86 39.9(7) . .
C79 C80 N8 C86 -147.8(5) . .
C87 C86 N8 C89 22.1(7) . .
C85 C86 N8 C89 -150.3(5) . .
C87 C86 N8 C80 -152.6(5) . .
C85 C86 N8 C80 35.0(7) . .
C124 C123 N9 C127 1.9(9) . .
C124 C123 N9 Cd4 173.7(5) . .
C126 C127 N9 C123 -4.8(7) . .
C126 C127 N9 Cd4 -176.3(4) . .
O4W Cd4 N9 C123 51(3) . .
O9 Cd4 N9 C123 -173.0(4) 3_645 .
N12 Cd4 N9 C123 -86.2(4) . .
O12 Cd4 N9 C123 5.0(4) . .
O11 Cd4 N9 C123 58.2(4) . .
O10 Cd4 N9 C123 134.4(4) 3_645 .
C108 Cd4 N9 C123 30.1(4) . .
O4W Cd4 N9 C127 -138(2) . .
O9 Cd4 N9 C127 -1.9(3) 3_645 .
N12 Cd4 N9 C127 84.9(4) . .
O12 Cd4 N9 C127 176.1(3) . .
O11 Cd4 N9 C127 -130.7(4) . .
O10 Cd4 N9 C127 -54.5(4) 3_645 .
C108 Cd4 N9 C127 -158.8(3) . .
C131 C132 N10 C128 1.4(9) . .
C129 C128 N10 C132 0.7(9) . .
C136 C137 N11 C133 10.5(8) . .
C134 C133 N11 C137 -9.6(9) . .
C159 C160 N12 C156 -1.0(8) . .
C159 C160 N12 Cd4 162.2(5) . .
C157 C156 N12 C160 -7.8(8) . .
C157 C156 N12 Cd4 -170.9(5) . .
O4W Cd4 N12 C160 79.9(4) . .
O9 Cd4 N12 C160 -14.2(4) 3_645 .
N9 Cd4 N12 C160 -102.9(4) . .
O12 Cd4 N12 C160 167.9(4) . .
O11 Cd4 N12 C160 167.1(3) . .
O10 Cd4 N12 C160 8.6(5) 3_645 .
C108 Cd4 N12 C160 168.0(3) . .
O4W Cd4 N12 C156 -117.9(4) . .
O9 Cd4 N12 C156 148.0(4) 3_645 .
N9 Cd4 N12 C156 59.3(4) . .
O12 Cd4 N12 C156 -29.9(4) . .
O11 Cd4 N12 C156 -30.7(6) . .
O10 Cd4 N12 C156 170.8(3) 3_645 .
C108 Cd4 N12 C156 -29.8(4) . .
C162 C161 N13 C165 -5.4(7) . .
C162 C161 N13 Cd3 -174.3(5) . 2
C163 C164 C165 N13 -2.1(7) . .
C161 N13 C165 C164 4.1(7) . .
Cd3 N13 C165 C164 173.6(3) 2 .
C167 C166 N14 C170 0.3(9) . .
C169 C170 N14 C166 1.3(8) . .
C181 C180 N15 C174 -35.3(7) . .
C179 C180 N15 C174 145.0(5) . .
C181 C180 N15 C186 149.0(5) . .
C179 C180 N15 C186 -30.7(7) . .
C175 C174 N15 C180 135.6(6) . .
C173 C174 N15 C180 -43.7(7) . .
C175 C174 N15 C186 -48.6(7) . .
C173 C174 N15 C186 132.2(6) . .
C187 C186 N15 C180 -43.8(7) . .
C185 C186 N15 C180 127.3(6) . .
C187 C186 N15 C174 140.4(5) . .
C185 C186 N15 C174 -48.5(7) . .
C155 C150 N16 C141 -33.2(7) . .
C151 C150 N16 C141 145.4(5) . .
C155 C150 N16 C149 137.8(5) . .
C151 C150 N16 C149 -43.7(6) . .
C142 C141 N16 C150 -34.3(8) . .
C140 C141 N16 C150 148.5(5) . .
C142 C141 N16 C149 154.9(6) . .
C140 C141 N16 C149 -22.3(7) . .
C144 C149 N16 C150 132.0(5) . .
C148 C149 N16 C150 -53.4(6) . .
C144 C149 N16 C141 -56.9(7) . .
C148 C149 N16 C141 117.6(6) . .
O25 C191 N17 C189 30.7(8) . .
O25 C191 N17 C190 -158.5(5) . .
O26 C194 N18 C193 1.6(9) . .
O26 C194 N18 C192 -178.2(6) . .
O2 C34 O1 Cd1 -146(3) . 3_656
C35 C34 O1 Cd1 36(3) . 3_656
O2 C34 O1 Cd2 4.6(5) . 3_656
C35 C34 O1 Cd2 -174.1(6) . 3_656
O1 C34 O2 Cd2 -5.2(6) . 3_656
C35 C34 O2 Cd2 173.6(4) . 3_656
O4 C47 O3 Cd2 0.2(4) . .
C44 C47 O3 Cd2 171.4(4) . .
O2W Cd2 O3 C47 89.2(2) . .
O2 Cd2 O3 C47 -131(3) 3_646 .
N5 Cd2 O3 C47 179.9(2) . .
N6 Cd2 O3 C47 -88.6(2) 4_457 .
O4 Cd2 O3 C47 -0.1(2) . .
O1 Cd2 O3 C47 15.5(3) 3_646 .
O3 C47 O4 Cd1 -115.5(7) . .
C44 C47 O4 Cd1 73.8(8) . .
O3 C47 O4 Cd2 -0.2(4) . .
C44 C47 O4 Cd2 -170.9(5) . .
O8 Cd1 O4 C47 36.3(7) 3_646 .
O1W Cd1 O4 C47 -177.8(6) . .
O5 Cd1 O4 C47 -151.7(7) . .
N3 Cd1 O4 C47 -60.6(7) . .
O1 Cd1 O4 C47 122.7(7) 3_646 .
O8 Cd1 O4 Cd2 -76.84(17) 3_646 .
O1W Cd1 O4 Cd2 69.1(6) . .
O5 Cd1 O4 Cd2 95.15(18) . .
N3 Cd1 O4 Cd2 -173.74(18) . .
O1 Cd1 O4 Cd2 9.54(16) 3_646 .
O2W Cd2 O4 C47 -87.7(2) . .
O2 Cd2 O4 C47 176.9(2) 3_646 .
N5 Cd2 O4 C47 0.1(4) . .
O3 Cd2 O4 C47 0.1(2) . .
N6 Cd2 O4 C47 90.4(2) 4_457 .
O1 Cd2 O4 C47 -167.7(3) 3_646 .
O2W Cd2 O4 Cd1 71.10(16) . .
O2 Cd2 O4 Cd1 -24.3(2) 3_646 .
N5 Cd2 O4 Cd1 158.9(2) . .
O3 Cd2 O4 Cd1 158.9(2) . .
N6 Cd2 O4 Cd1 -110.87(17) 4_457 .
O1 Cd2 O4 Cd1 -8.91(15) 3_646 .
O6 C61 O5 Cd1 -5.0(9) . .
C58 C61 O5 Cd1 -176.5(3) . .
O8 Cd1 O5 C61 -168.8(4) 3_646 .
O1W Cd1 O5 C61 -22.9(4) . .
N3 Cd1 O5 C61 77.7(4) . .
O1 Cd1 O5 C61 -114.3(4) 3_646 .
O4 Cd1 O5 C61 163.7(4) . .
O7 C48 O8 Cd1 6.9(7) . 3_656
C49 C48 O8 Cd1 -166.4(4) . 3_656
O10 C95 O9 Cd4 7.2(5) . 3_655
C96 C95 O9 Cd4 -170.9(4) . 3_655
O9 C95 O10 Cd3 157(2) . 3_655
C96 C95 O10 Cd3 -25(2) . 3_655
O9 C95 O10 Cd4 -6.4(4) . 3_655
C96 C95 O10 Cd4 171.6(5) . 3_655
O12 C108 O11 Cd3 114.3(7) . .
C105 C108 O11 Cd3 -70.2(8) . .
Cd4 C108 O11 Cd3 115.7(7) . .
O12 C108 O11 Cd4 -1.4(5) . .
C105 C108 O11 Cd4 174.1(5) . .
O15 Cd3 O11 C108 -37.9(7) 3_645 .
O14 Cd3 O11 C108 151.4(7) . .
O3W Cd3 O11 C108 -172.5(6) . .
N13 Cd3 O11 C108 62.2(7) 2_554 .
O10 Cd3 O11 C108 -123.1(7) 3_645 .
O15 Cd3 O11 Cd4 75.03(16) 3_645 .
O14 Cd3 O11 Cd4 -95.69(18) . .
O3W Cd3 O11 Cd4 -59.6(5) . .
N13 Cd3 O11 Cd4 175.11(17) 2_554 .
O10 Cd3 O11 Cd4 -10.16(14) 3_645 .
O4W Cd4 O11 C108 89.0(3) . .
O9 Cd4 O11 C108 -176.6(3) 3_645 .
N12 Cd4 O11 C108 1.8(4) . .
N9 Cd4 O11 C108 -90.5(3) . .
O12 Cd4 O11 C108 0.8(3) . .
O10 Cd4 O11 C108 166.9(3) 3_645 .
O4W Cd4 O11 Cd3 -68.08(16) . .
O9 Cd4 O11 Cd3 26.3(2) 3_645 .
N12 Cd4 O11 Cd3 -155.2(3) . .
N9 Cd4 O11 Cd3 112.47(18) . .
O12 Cd4 O11 Cd3 -156.3(2) . .
O10 Cd4 O11 Cd3 9.82(14) 3_645 .
C108 Cd4 O11 Cd3 -157.1(3) . .
O11 C108 O12 Cd4 1.5(5) . .
C105 C108 O12 Cd4 -173.8(5) . .
O4W Cd4 O12 C108 -91.1(3) . .
O9 Cd4 O12 C108 132(3) 3_645 .
N12 Cd4 O12 C108 179.8(3) . .
N9 Cd4 O12 C108 85.9(3) . .
O11 Cd4 O12 C108 -0.8(3) . .
O10 Cd4 O12 C108 -18.3(3) 3_645 .
O13 C122 O14 Cd3 -5.3(8) . .
C119 C122 O14 Cd3 177.1(3) . .
O15 Cd3 O14 C122 166.5(4) 3_645 .
O3W Cd3 O14 C122 26.5(4) . .
N13 Cd3 O14 C122 -76.4(4) 2_554 .
O10 Cd3 O14 C122 116.0(4) 3_645 .
O11 Cd3 O14 C122 -164.0(4) . .
O16 C109 O15 Cd3 -11.2(7) . 3_655
C110 C109 O15 Cd3 168.3(4) . 3_655
C42 C41 S1 O18 152.2(5) . .
C46 C41 S1 O18 -35.2(5) . .
C42 C41 S1 O17 -76.1(6) . .
C46 C41 S1 O17 96.5(5) . .
C42 C41 S1 C38 38.9(6) . .
C46 C41 S1 C38 -148.5(5) . .
C37 C38 S1 O18 -22.9(5) . .
C39 C38 S1 O18 156.9(5) . .
C37 C38 S1 O17 -153.9(5) . .
C39 C38 S1 O17 25.9(5) . .
C37 C38 S1 C41 90.4(5) . .
C39 C38 S1 C41 -89.9(5) . .
C56 C55 S2 O20 152.7(4) . .
C60 C55 S2 O20 -28.0(5) . .
C56 C55 S2 O19 21.5(5) . .
C60 C55 S2 O19 -159.3(4) . .
C56 C55 S2 C52 -93.7(5) . .
C60 C55 S2 C52 85.5(5) . .
C53 C52 S2 O20 36.2(5) . .
C51 C52 S2 O20 -147.8(5) . .
C53 C52 S2 O19 164.9(5) . .
C51 C52 S2 O19 -19.2(5) . .
C53 C52 S2 C55 -78.0(5) . .
C51 C52 S2 C55 97.9(5) . .
C98 C99 S3 O21 151.1(5) . .
C100 C99 S3 O21 -28.5(6) . .
C98 C99 S3 O22 21.3(6) . .
C100 C99 S3 O22 -158.3(5) . .
C98 C99 S3 C102 -92.9(6) . .
C100 C99 S3 C102 87.5(6) . .
C103 C102 S3 O21 82.7(5) . .
C107 C102 S3 O21 -98.1(4) . .
C103 C102 S3 O22 -146.1(5) . .
C107 C102 S3 O22 33.1(5) . .
C103 C102 S3 C99 -33.1(6) . .
C107 C102 S3 C99 146.2(5) . .
C112 C113 S4 O23 -166.3(4) . .
C114 C113 S4 O23 20.3(5) . .
C112 C113 S4 O24 -34.2(5) . .
C114 C113 S4 O24 152.4(4) . .
C112 C113 S4 C116 79.8(5) . .
C114 C113 S4 C116 -93.6(5) . .
C117 C116 S4 O23 158.6(4) . .
C121 C116 S4 O23 -24.7(4) . .
C117 C116 S4 O24 26.7(5) . .
C121 C116 S4 O24 -156.6(3) . .
C117 C116 S4 C113 -85.2(5) . .
C121 C116 S4 C113 91.5(4) . .
