#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:06:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/64/4336487.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_4336487
loop_
_publ_author_name
'Zi-Jian Li'
'Jia Yao'
'Qian Tao'
'Long Jiang'
'Tong-Bu Lu'
_publ_section_title
;
 Enantioselective Recognition and Separation of Racemic 1-Phenylethanol by
 a Pair of 2D Chiral Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11694
_journal_page_last               11696
_journal_paper_doi               10.1021/ic4021367
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C96 H116 Cd2 N16 O16 S4, 2(C H2 Cl2), (C2 H6 O), (H2 O)'
_chemical_formula_sum            'C100 H128 Cd2 Cl4 N16 O18 S4'
_chemical_formula_weight         2337.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.0020(10)
_cell_angle_beta                 98.9740(10)
_cell_angle_gamma                107.7390(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3574(2)
_cell_length_b                   14.2352(2)
_cell_length_c                   19.0283(3)
_cell_measurement_reflns_used    38531
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.8462
_cell_measurement_theta_min      3.2754
_cell_volume                     2624.50(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69350
_diffrn_reflns_theta_full        63.99
_diffrn_reflns_theta_max         63.99
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    5.531
_exptl_absorpt_correction_T_max  0.3758
_exptl_absorpt_correction_T_min  0.2706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         17092
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0531
_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)+(0.1051P)²+3.0338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                16422
_reflns_number_total             17092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4021367_si_005.cif
_cod_data_source_block           L-1
_cod_database_code               4336487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.2714(4) 1.0308(2) 0.96606(19) 0.0964(9) Uani 1 1 d U . .
C100 C 0.1245(15) 0.9956(10) 0.9027(7) 0.088(3) Uani 1 1 d U . .
Cl3 Cl -0.0006(4) 0.8890(3) 0.9267(2) 0.1151(13) Uani 1 1 d U . .
C88 C 0.8032(7) 0.4174(5) 0.6071(3) 0.0287(13) Uani 1 1 d . . .
C1 C 0.3141(6) 0.8924(4) 0.3136(3) 0.0267(12) Uani 1 1 d . . .
H1A H 0.3200 0.9083 0.3655 0.032 Uiso 1 1 calc R . .
H1B H 0.4070 0.9248 0.3029 0.032 Uiso 1 1 calc R . .
C2 C 0.2199(7) 0.9435(4) 0.2755(4) 0.0299(13) Uani 1 1 d . . .
C3 C 0.2375(7) 1.0427(5) 0.3212(4) 0.0372(15) Uani 1 1 d . . .
C4 C 0.1840(9) 1.1051(5) 0.2704(5) 0.0483(19) Uani 1 1 d . . .
H4A H 0.2588 1.1648 0.2638 0.058 Uiso 1 1 calc R . .
H4B H 0.1104 1.1258 0.2877 0.058 Uiso 1 1 calc R . .
C5 C 0.1278(9) 1.0358(5) 0.2015(4) 0.0444(17) Uani 1 1 d . . .
H5 H 0.1125 1.0693 0.1576 0.053 Uiso 1 1 calc R . .
C6 C 0.0016(8) 0.9563(6) 0.2152(5) 0.0475(19) Uani 1 1 d . . .
H6A H -0.0519 0.9159 0.1701 0.057 Uiso 1 1 calc R . .
H6B H -0.0588 0.9860 0.2378 0.057 Uiso 1 1 calc R . .
C7 C 0.0617(7) 0.8921(5) 0.2669(4) 0.0368(15) Uani 1 1 d . . .
H7A H 0.0306 0.8938 0.3134 0.044 Uiso 1 1 calc R . .
H7B H 0.0346 0.8224 0.2457 0.044 Uiso 1 1 calc R . .
C8 C 0.2355(7) 0.9805(4) 0.2020(4) 0.0334(14) Uani 1 1 d . . .
C9 C 0.1933(10) 0.8983(6) 0.1399(4) 0.0452(19) Uani 1 1 d . . .
H9A H 0.2613 0.8628 0.1431 0.068 Uiso 1 1 calc R . .
H9B H 0.1890 0.9275 0.0944 0.068 Uiso 1 1 calc R . .
H9C H 0.1026 0.8518 0.1423 0.068 Uiso 1 1 calc R . .
C10 C 0.3847(8) 1.0479(6) 0.1999(4) 0.0443(18) Uani 1 1 d . . .
H10A H 0.4475 1.0083 0.2052 0.066 Uiso 1 1 calc R . .
H10B H 0.4140 1.1016 0.2391 0.066 Uiso 1 1 calc R . .
H10C H 0.3864 1.0762 0.1540 0.066 Uiso 1 1 calc R . .
C11 C -0.2000(7) 0.2156(5) 0.3470(4) 0.0340(15) Uani 1 1 d . . .
H11A H -0.2190 0.1906 0.2957 0.041 Uiso 1 1 calc R . .
H11B H -0.0986 0.2432 0.3614 0.041 Uiso 1 1 calc R . .
C12 C -0.2474(7) 0.1264(4) 0.3878(3) 0.0255(12) Uani 1 1 d . . .
C13 C -0.2784(7) 0.0276(5) 0.3413(4) 0.0367(15) Uani 1 1 d . . .
C14 C -0.2770(8) -0.0505(5) 0.3896(4) 0.0408(17) Uani 1 1 d . . .
H14A H -0.2048 -0.0807 0.3830 0.049 Uiso 1 1 calc R . .
H14B H -0.3675 -0.1031 0.3821 0.049 Uiso 1 1 calc R . .
C15 C -0.2440(7) 0.0094(4) 0.4646(3) 0.0292(13) Uani 1 1 d . . .
H15 H -0.2064 -0.0230 0.5047 0.035 Uiso 1 1 calc R . .
C16 C -0.3748(7) 0.0345(5) 0.4746(4) 0.0335(14) Uani 1 1 d . . .
H16A H -0.3663 0.0643 0.5240 0.040 Uiso 1 1 calc R . .
H16B H -0.4573 -0.0253 0.4639 0.040 Uiso 1 1 calc R . .
C17 C -0.3822(6) 0.1113(4) 0.4189(3) 0.0285(13) Uani 1 1 d . . .
H17A H -0.4649 0.0844 0.3809 0.034 Uiso 1 1 calc R . .
H17B H -0.3839 0.1744 0.4425 0.034 Uiso 1 1 calc R . .
C18 C -0.1446(7) 0.1109(4) 0.4521(4) 0.0296(13) Uani 1 1 d . . .
C19 C -0.0111(7) 0.1053(5) 0.4312(5) 0.0403(16) Uani 1 1 d . . .
H19A H 0.0437 0.1711 0.4215 0.060 Uiso 1 1 calc R . .
H19B H -0.0323 0.0584 0.3883 0.060 Uiso 1 1 calc R . .
H19C H 0.0413 0.0827 0.4705 0.060 Uiso 1 1 calc R . .
C20 C -0.1083(8) 0.1910(5) 0.5151(4) 0.0406(17) Uani 1 1 d . . .
H20A H -0.0498 0.1745 0.5550 0.061 Uiso 1 1 calc R . .
H20B H -0.1930 0.1946 0.5302 0.061 Uiso 1 1 calc R . .
H20C H -0.0587 0.2552 0.5006 0.061 Uiso 1 1 calc R . .
C21 C 0.2750(7) 0.8391(5) 0.7000(3) 0.0317(14) Uani 1 1 d . . .
H21A H 0.2853 0.8909 0.7391 0.038 Uiso 1 1 calc R . .
H21B H 0.3607 0.8590 0.6799 0.038 Uiso 1 1 calc R . .
C22 C 0.1607(6) 0.8436(4) 0.6426(3) 0.0251(12) Uani 1 1 d . . .
C23 C 0.0620(7) 0.8921(5) 0.6684(4) 0.0296(13) Uani 1 1 d . . .
C24 C -0.0137(7) 0.9230(5) 0.6029(4) 0.0372(15) Uani 1 1 d . . .
H24A H 0.0026 0.9954 0.6072 0.045 Uiso 1 1 calc R . .
H24B H -0.1141 0.8879 0.5952 0.045 Uiso 1 1 calc R . .
C25 C 0.0514(7) 0.8912(5) 0.5430(3) 0.0323(14) Uani 1 1 d . . .
H25 H 0.0419 0.9257 0.4989 0.039 Uiso 1 1 calc R . .
C26 C -0.0076(8) 0.7778(5) 0.5303(4) 0.0372(15) Uani 1 1 d . . .
H26A H 0.0185 0.7520 0.4871 0.045 Uiso 1 1 calc R . .
H26B H -0.1093 0.7552 0.5249 0.045 Uiso 1 1 calc R . .
C27 C 0.0598(7) 0.7446(5) 0.5990(3) 0.0311(14) Uani 1 1 d . . .
H27A H 0.1110 0.6993 0.5870 0.037 Uiso 1 1 calc R . .
H27B H -0.0108 0.7104 0.6267 0.037 Uiso 1 1 calc R . .
C28 C 0.2028(7) 0.9094(4) 0.5807(3) 0.0277(13) Uani 1 1 d . . .
C29 C 0.2812(8) 1.0179(5) 0.6070(4) 0.0369(15) Uani 1 1 d . . .
H29A H 0.3773 1.0249 0.6266 0.055 Uiso 1 1 calc R . .
H29B H 0.2386 1.0403 0.6443 0.055 Uiso 1 1 calc R . .
H29C H 0.2780 1.0582 0.5670 0.055 Uiso 1 1 calc R . .
C30 C 0.2884(8) 0.8716(6) 0.5347(4) 0.0427(16) Uani 1 1 d . . .
H30A H 0.2943 0.9066 0.4917 0.064 Uiso 1 1 calc R . .
H30B H 0.2446 0.8003 0.5207 0.064 Uiso 1 1 calc R . .
H30C H 0.3813 0.8835 0.5621 0.064 Uiso 1 1 calc R . .
C31 C -0.0990(7) 0.3393(4) 1.0011(3) 0.0287(13) Uani 1 1 d . . .
H31A H -0.0009 0.3566 0.9962 0.034 Uiso 1 1 calc R . .
H31B H -0.1044 0.3847 1.0409 0.034 Uiso 1 1 calc R . .
C32 C -0.1437(7) 0.2354(5) 1.0219(4) 0.0297(14) Uani 1 1 d . . .
C33 C -0.0862(8) 0.1625(5) 0.9849(4) 0.0394(16) Uani 1 1 d . . .
C34 C -0.1110(10) 0.0722(5) 1.0283(5) 0.051(2) Uani 1 1 d . . .
H34A H -0.1815 0.0130 1.0005 0.062 Uiso 1 1 calc R . .
H34B H -0.0248 0.0564 1.0435 0.062 Uiso 1 1 calc R . .
C35 C -0.1620(8) 0.1081(5) 1.0925(4) 0.0412(16) Uani 1 1 d . . .
H35 H -0.1469 0.0741 1.1362 0.049 Uiso 1 1 calc R . .
C36 C -0.3112(9) 0.1027(7) 1.0667(6) 0.064(3) Uani 1 1 d . . .
H36A H -0.3550 0.1152 1.1073 0.077 Uiso 1 1 calc R . .
H36B H -0.3655 0.0370 1.0406 0.077 Uiso 1 1 calc R . .
C37 C -0.2990(8) 0.1857(6) 1.0163(5) 0.052(2) Uani 1 1 d . . .
H37A H -0.3430 0.1576 0.9666 0.063 Uiso 1 1 calc R . .
H37B H -0.3431 0.2339 1.0321 0.063 Uiso 1 1 calc R . .
C38 C -0.0857(8) 0.2210(5) 1.1016(3) 0.0333(15) Uani 1 1 d . . .
C39 C 0.0711(8) 0.2532(6) 1.1193(5) 0.0479(19) Uani 1 1 d . . .
H39A H 0.1083 0.3254 1.1200 0.072 Uiso 1 1 calc R . .
H39B H 0.1057 0.2212 1.0828 0.072 Uiso 1 1 calc R . .
H39C H 0.1001 0.2337 1.1662 0.072 Uiso 1 1 calc R . .
C40 C -0.1331(12) 0.2781(6) 1.1580(4) 0.060(2) Uani 1 1 d . . .
H40A H -0.1010 0.2623 1.2058 0.090 Uiso 1 1 calc R . .
H40B H -0.2340 0.2587 1.1487 0.090 Uiso 1 1 calc R . .
H40C H -0.0945 0.3495 1.1553 0.090 Uiso 1 1 calc R . .
C41 C -0.2558(6) 0.5752(4) 0.3856(3) 0.0258(12) Uani 1 1 d . . .
H41 H -0.2530 0.5225 0.4138 0.031 Uiso 1 1 calc R . .
C42 C -0.2079(7) 0.6860(4) 0.3132(3) 0.0266(13) Uani 1 1 d . . .
H42 H -0.1632 0.7266 0.2804 0.032 Uiso 1 1 calc R . .
C43 C -0.3236(6) 0.6908(4) 0.3359(3) 0.0241(12) Uani 1 1 d . . .
H43 H -0.3745 0.7343 0.3223 0.029 Uiso 1 1 calc R . .
C44 C -0.1492(6) 0.7053(4) 0.7843(3) 0.0228(12) Uani 1 1 d . . .
H44 H -0.0677 0.7524 0.7754 0.027 Uiso 1 1 calc R . .
C45 C -0.2880(7) 0.5765(5) 0.8154(4) 0.0318(14) Uani 1 1 d . . .
H45 H -0.3225 0.5149 0.8340 0.038 Uiso 1 1 calc R . .
C46 C -0.3658(7) 0.6294(5) 0.7851(4) 0.0309(14) Uani 1 1 d . . .
H46 H -0.4634 0.6121 0.7781 0.037 Uiso 1 1 calc R . .
C47 C -0.4666(6) 0.5975(4) 0.4221(3) 0.0259(12) Uani 1 1 d . . .
H47A H -0.5025 0.5248 0.4234 0.031 Uiso 1 1 calc R . .
H47B H -0.5421 0.6190 0.3969 0.031 Uiso 1 1 calc R . .
C48 C -0.4230(6) 0.6478(4) 0.4978(3) 0.0234(12) Uani 1 1 d . . .
C49 C -0.4286(6) 0.7419(4) 0.5153(3) 0.0230(12) Uani 1 1 d . . .
H49 H -0.4582 0.7780 0.4790 0.028 Uiso 1 1 calc R . .
C50 C -0.3907(7) 0.7835(5) 0.5862(4) 0.0239(14) Uani 1 1 d . . .
H50 H -0.3942 0.8483 0.5976 0.029 Uiso 1 1 calc R . .
C51 C -0.3489(6) 0.7339(4) 0.6399(3) 0.0241(12) Uani 1 1 d . . .
C52 C -0.3384(7) 0.6396(5) 0.6223(3) 0.0279(13) Uani 1 1 d . . .
H52 H -0.3073 0.6042 0.6587 0.033 Uiso 1 1 calc R . .
C53 C -0.3738(7) 0.5988(4) 0.5516(3) 0.0266(13) Uani 1 1 d . . .
H53 H -0.3642 0.5359 0.5398 0.032 Uiso 1 1 calc R . .
C54 C -0.3147(6) 0.7794(4) 0.7169(3) 0.0255(12) Uani 1 1 d . . .
H54A H -0.2377 0.8424 0.7221 0.031 Uiso 1 1 calc R . .
H54B H -0.3957 0.7950 0.7295 0.031 Uiso 1 1 calc R . .
C55 C 0.2677(7) 0.5024(4) 0.2646(3) 0.0274(13) Uani 1 1 d . . .
H55 H 0.2788 0.5567 0.2366 0.033 Uiso 1 1 calc R . .
C56 C 0.1892(7) 0.3920(5) 0.3341(4) 0.0286(14) Uani 1 1 d . . .
H56 H 0.1329 0.3541 0.3642 0.034 Uiso 1 1 calc R . .
C57 C 0.3052(6) 0.3773(4) 0.3172(3) 0.0256(12) Uani 1 1 d . . .
H57 H 0.3447 0.3283 0.3330 0.031 Uiso 1 1 calc R . .
C58 C 0.1719(6) 0.3886(5) -0.1295(3) 0.0263(13) Uani 1 1 d . . .
H58 H 0.0862 0.3419 -0.1254 0.032 Uiso 1 1 calc R . .
C59 C 0.3248(7) 0.5192(5) -0.1512(3) 0.0333(14) Uani 1 1 d . . .
H59 H 0.3663 0.5822 -0.1663 0.040 Uiso 1 1 calc R . .
C60 C 0.3943(7) 0.4602(5) -0.1214(3) 0.0312(14) Uani 1 1 d . . .
H60 H 0.4914 0.4739 -0.1112 0.037 Uiso 1 1 calc R . .
C61 C 0.4758(6) 0.4578(5) 0.2380(3) 0.0273(13) Uani 1 1 d . . .
H61A H 0.5339 0.4217 0.2633 0.033 Uiso 1 1 calc R . .
H61B H 0.5313 0.5287 0.2422 0.033 Uiso 1 1 calc R . .
C62 C 0.4340(6) 0.4175(4) 0.1602(3) 0.0219(11) Uani 1 1 d . . .
C63 C 0.4403(7) 0.3251(4) 0.1380(3) 0.0239(13) Uani 1 1 d . . .
H63 H 0.4684 0.2859 0.1724 0.029 Uiso 1 1 calc R . .
C64 C 0.4062(7) 0.2891(5) 0.0662(4) 0.0258(14) Uani 1 1 d . . .
H64 H 0.4146 0.2267 0.0516 0.031 Uiso 1 1 calc R . .
C65 C 0.3595(6) 0.3439(4) 0.0150(3) 0.0226(12) Uani 1 1 d . . .
C66 C 0.3533(7) 0.4375(4) 0.0382(3) 0.0258(12) Uani 1 1 d . . .
H66 H 0.3237 0.4770 0.0046 0.031 Uiso 1 1 calc R . .
C67 C 0.3902(6) 0.4719(4) 0.1098(3) 0.0252(13) Uani 1 1 d . . .
H67 H 0.3852 0.5352 0.1247 0.030 Uiso 1 1 calc R . .
C68 C 0.3236(7) 0.3029(5) -0.0632(3) 0.0286(13) Uani 1 1 d . . .
H68A H 0.4012 0.2836 -0.0768 0.034 Uiso 1 1 calc R . .
H68B H 0.2415 0.2429 -0.0705 0.034 Uiso 1 1 calc R . .
C69 C -0.0403(6) 0.6099(4) 0.1549(3) 0.0236(12) Uani 1 1 d . . .
H69 H 0.0462 0.6609 0.1628 0.028 Uiso 1 1 calc R . .
C70 C -0.2124(6) 0.4879(4) 0.1701(3) 0.0249(12) Uani 1 1 d . . .
H70 H -0.2697 0.4359 0.1914 0.030 Uiso 1 1 calc R . .
C71 C -0.2468(7) 0.5146(5) 0.1041(3) 0.0294(13) Uani 1 1 d . . .
H71 H -0.3304 0.4858 0.0709 0.035 Uiso 1 1 calc R . .
C72 C -0.7541(6) 0.7369(4) -0.0601(3) 0.0264(12) Uani 1 1 d . . .
H72 H -0.7338 0.7752 -0.0988 0.032 Uiso 1 1 calc R . .
C73 C -0.8443(6) 0.6203(4) 0.0011(3) 0.0249(12) Uani 1 1 d . . .
H73 H -0.9016 0.5600 0.0136 0.030 Uiso 1 1 calc R . .
C74 C -0.7434(7) 0.6879(5) 0.0467(3) 0.0277(13) Uani 1 1 d . . .
H74 H -0.7164 0.6845 0.0964 0.033 Uiso 1 1 calc R . .
C75 C -0.1338(7) 0.6558(5) 0.0363(4) 0.0330(14) Uani 1 1 d . . .
H75A H -0.1551 0.6138 -0.0098 0.040 Uiso 1 1 calc R . .
H75B H -0.0408 0.7046 0.0401 0.040 Uiso 1 1 calc R . .
C76 C -0.2375(6) 0.7098(5) 0.0370(3) 0.0277(13) Uani 1 1 d . . .
C77 C -0.2747(8) 0.7396(6) 0.0988(4) 0.0411(17) Uani 1 1 d . . .
H77 H -0.2308 0.7272 0.1434 0.049 Uiso 1 1 calc R . .
C78 C -0.3717(8) 0.7862(6) 0.0985(4) 0.0366(18) Uani 1 1 d . . .
H78 H -0.3950 0.8055 0.1421 0.044 Uiso 1 1 calc R . .
C79 C -0.4374(6) 0.8055(5) 0.0325(4) 0.0275(13) Uani 1 1 d . . .
C80 C -0.3979(8) 0.7799(5) -0.0289(4) 0.0363(16) Uani 1 1 d . . .
H80 H -0.4394 0.7943 -0.0734 0.044 Uiso 1 1 calc R . .
C81 C -0.2978(7) 0.7331(5) -0.0275(3) 0.0331(14) Uani 1 1 d . . .
H81 H -0.2704 0.7169 -0.0708 0.040 Uiso 1 1 calc R . .
C82 C -0.5556(6) 0.8459(5) 0.0294(4) 0.0313(14) Uani 1 1 d . . .
H82A H -0.5537 0.8783 0.0771 0.038 Uiso 1 1 calc R . .
H82B H -0.5481 0.8961 -0.0051 0.038 Uiso 1 1 calc R . .
C83 C 0.0573(6) 0.4793(4) 0.4852(3) 0.0225(12) Uani 1 1 d . . .
H83 H -0.0277 0.4269 0.4786 0.027 Uiso 1 1 calc R . .
C84 C 0.2217(6) 0.6065(4) 0.4690(3) 0.0224(12) Uani 1 1 d . . .
H84 H 0.2742 0.6607 0.4476 0.027 Uiso 1 1 calc R . .
C85 C 0.2649(6) 0.5779(4) 0.5334(3) 0.0250(12) Uani 1 1 d . . .
H85 H 0.3498 0.6080 0.5653 0.030 Uiso 1 1 calc R . .
C86 C 0.8066(6) 0.3739(5) 0.7159(3) 0.0261(12) Uani 1 1 d . . .
H86 H 0.7843 0.3370 0.7550 0.031 Uiso 1 1 calc R . .
C87 C 0.9040(6) 0.4857(5) 0.6535(3) 0.0269(13) Uani 1 1 d . . .
H87 H 0.9650 0.5444 0.6410 0.032 Uiso 1 1 calc R . .
H88 H 0.7808 0.4188 0.5568 0.032 Uiso 1 1 d R . .
C89 C 0.1634(7) 0.4353(5) 0.6022(3) 0.0264(13) Uani 1 1 d . . .
H89A H 0.0736 0.3823 0.5970 0.032 Uiso 1 1 calc R . .
H89B H 0.1770 0.4773 0.6476 0.032 Uiso 1 1 calc R . .
C90 C 0.2770(6) 0.3888(4) 0.6057(3) 0.0241(12) Uani 1 1 d . . .
C91 C 0.3104(8) 0.3514(6) 0.5457(4) 0.0428(18) Uani 1 1 d . . .
H91 H 0.2612 0.3545 0.4998 0.051 Uiso 1 1 calc R . .
C92 C 0.4166(8) 0.3085(6) 0.5514(4) 0.0384(19) Uani 1 1 d . . .
H92 H 0.4375 0.2822 0.5093 0.046 Uiso 1 1 calc R . .
C93 C 0.4889(7) 0.3041(5) 0.6154(4) 0.0308(14) Uani 1 1 d . . .
C94 C 0.4495(9) 0.3361(7) 0.6769(4) 0.054(2) Uani 1 1 d . . .
H94 H 0.4937 0.3283 0.7228 0.065 Uiso 1 1 calc R . .
C95 C 0.3456(9) 0.3793(7) 0.6707(4) 0.052(2) Uani 1 1 d . . .
H95 H 0.3216 0.4028 0.7128 0.062 Uiso 1 1 calc R . .
C96 C 0.6098(7) 0.2650(5) 0.6225(4) 0.0359(15) Uani 1 1 d . . .
H96A H 0.5986 0.2144 0.6567 0.043 Uiso 1 1 calc R . .
H96B H 0.6123 0.2329 0.5755 0.043 Uiso 1 1 calc R . .
C99 C 0.9098(16) 0.1141(12) 0.7586(8) 0.106(4) Uani 1 1 d U . .
H99A H 0.8851 0.1564 0.7937 0.127 Uiso 1 1 calc R . .
H99B H 0.9255 0.0576 0.7827 0.127 Uiso 1 1 calc R . .
H10D H 0.1482 0.9795 0.8559 0.127 Uiso 1 1 d R . .
H10E H 0.0872 1.0519 0.8979 0.127 Uiso 1 1 d R . .
Cd1 Cd 0.00298(10) 0.54722(7) 0.32111(6) 0.02117(11) Uani 1 1 d . . .
Cd2 Cd 0.02425(10) 0.55714(7) 0.82732(6) 0.02165(11) Uani 1 1 d . . .
Cl1 Cl 0.7691(4) 0.0676(2) 0.68667(16) 0.0838(8) Uani 1 1 d U . .
Cl2 Cl 1.0606(5) 0.1818(4) 0.7340(3) 0.1399(17) Uani 1 1 d U . .
N1 N -0.1651(5) 0.6134(4) 0.3449(3) 0.0249(11) Uani 1 1 d . . .
N2 N -0.3525(5) 0.6204(3) 0.3822(3) 0.0226(10) Uani 1 1 d . . .
N3 N -0.1512(5) 0.6251(4) 0.8153(3) 0.0218(11) Uani 1 1 d . . .
N4 N -0.2764(5) 0.7133(4) 0.7663(3) 0.0235(10) Uani 1 1 d . . .
N5 N 0.1667(5) 0.4713(4) 0.3003(3) 0.0230(11) Uani 1 1 d . . .
N6 N 0.3536(5) 0.4474(3) 0.2726(3) 0.0226(10) Uani 1 1 d . . .
N7 N 0.1858(5) 0.4747(4) -0.1562(3) 0.0245(10) Uani 1 1 d . . .
N8 N 0.2952(5) 0.3767(4) -0.1090(3) 0.0253(11) Uani 1 1 d . . .
N9 N -0.0821(5) 0.5473(4) 0.2017(3) 0.0242(10) Uani 1 1 d . . .
N10 N -0.1336(5) 0.5931(4) 0.0955(3) 0.0254(11) Uani 1 1 d . . .
N11 N -0.8535(5) 0.6504(4) -0.0668(3) 0.0240(10) Uani 1 1 d . . .
N12 N -0.6860(5) 0.7639(4) 0.0071(3) 0.0251(10) Uani 1 1 d . . .
N13 N 0.0921(5) 0.5462(4) 0.4396(3) 0.0225(10) Uani 1 1 d . . .
N14 N 0.1595(5) 0.4964(4) 0.5420(3) 0.0232(10) Uani 1 1 d . . .
N15 N 0.9054(5) 0.4579(4) 0.7218(3) 0.0256(10) Uani 1 1 d . . .
N16 N 0.7393(5) 0.3453(4) 0.6474(3) 0.0249(10) Uani 1 1 d . . .
O1 O 0.1487(5) 0.7133(3) 0.3204(3) 0.0340(10) Uani 1 1 d . . .
O2 O 0.3956(5) 0.7465(3) 0.3476(2) 0.0357(10) Uani 1 1 d . . .
O3 O 0.2832(6) 0.7336(3) 0.2252(3) 0.0325(11) Uani 1 1 d . . .
O4 O 0.2763(6) 1.0600(4) 0.3851(3) 0.0465(12) Uani 1 1 d . . .
O5 O -0.1750(5) 0.3915(3) 0.3175(2) 0.0370(11) Uani 1 1 d . . .
O6 O -0.2516(5) 0.3480(3) 0.4288(2) 0.0308(10) Uani 1 1 d . . .
O7 O -0.4079(5) 0.2816(3) 0.3166(3) 0.0356(10) Uani 1 1 d . . .
O8 O -0.2983(6) 0.0144(4) 0.2768(3) 0.0524(14) Uani 1 1 d . . .
O9 O 0.1381(5) 0.6952(3) 0.7656(2) 0.0315(9) Uani 1 1 d . . .
O10 O 0.2791(6) 0.6557(4) 0.6862(2) 0.0429(12) Uani 1 1 d . . .
O11 O 0.3870(5) 0.7582(4) 0.7991(2) 0.0343(10) Uani 1 1 d . . .
O12 O 0.0478(6) 0.9060(4) 0.7301(3) 0.0416(12) Uani 1 1 d . . .
O13 O -0.1047(5) 0.4580(3) 0.9049(2) 0.0357(10) Uani 1 1 d . . .
O14 O -0.2078(6) 0.2825(4) 0.8651(3) 0.0503(14) Uani 1 1 d . . .
O15 O -0.3230(6) 0.3695(5) 0.9359(3) 0.0507(14) Uani 1 1 d . . .
O16 O -0.0267(6) 0.1750(4) 0.9354(3) 0.0481(13) Uani 1 1 d . . .
S1 S 0.28231(17) 0.76098(11) 0.29881(9) 0.0208(3) Uani 1 1 d . . .
S2 S -0.26627(18) 0.31643(12) 0.35377(9) 0.0230(3) Uani 1 1 d . . .
S3 S 0.26894(18) 0.72711(13) 0.74042(9) 0.0233(3) Uani 1 1 d . . .
S4 S -0.1940(2) 0.36301(13) 0.92004(10) 0.0293(3) Uani 1 1 d . . .
C97 C 0.4969(19) 1.1007(19) 0.815(2) 0.104(3) Uani 0.450(12) 1 d PDU A 1
C98 C 0.364(2) 1.1247(19) 0.7952(16) 0.101(3) Uani 0.450(12) 1 d PDU A 1
O17 O 0.475(2) 1.0119(14) 0.8543(11) 0.107(3) Uani 0.450(12) 1 d PDU A 1
O1W O 0.685(2) 0.9673(18) 0.8404(14) 0.119(3) Uani 0.450(12) 1 d PDU A 1
C97' C 0.481(2) 1.0850(17) 0.8213(19) 0.104(3) Uani 0.550(12) 1 d PDU A 2
C98' C 0.564(3) 1.1631(15) 0.7806(14) 0.104(3) Uani 0.550(12) 1 d PDU A 2
O17' O 0.5551(19) 1.0134(12) 0.8414(10) 0.105(3) Uani 0.550(12) 1 d PDU A 2
O1'W O 0.776(2) 0.9643(17) 0.8673(13) 0.123(3) Uani 0.550(12) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
Cl4 C100 Cl3 110.2(7) . .
Cl4 C100 H10D 108.7 . .
Cl3 C100 H10D 110.1 . .
Cl4 C100 H10E 109.4 . .
Cl3 C100 H10E 110.9 . .
H10D C100 H10E 107.5 . .
C87 C88 N16 106.0(5) . .
C87 C88 H88 126.8 . .
N16 C88 H88 127.1 . .
C2 C1 S1 122.6(4) . .
C2 C1 H1A 106.7 . .
S1 C1 H1A 106.7 . .
C2 C1 H1B 106.7 . .
S1 C1 H1B 106.7 . .
H1A C1 H1B 106.6 . .
C1 C2 C8 122.4(6) . .
C1 C2 C7 118.0(5) . .
C8 C2 C7 102.7(5) . .
C1 C2 C3 109.1(5) . .
C8 C2 C3 100.7(5) . .
C7 C2 C3 100.8(5) . .
O4 C3 C4 128.5(7) . .
O4 C3 C2 125.6(6) . .
C4 C3 C2 105.7(6) . .
C3 C4 C5 103.1(6) . .
C3 C4 H4A 111.1 . .
C5 C4 H4A 111.1 . .
C3 C4 H4B 111.1 . .
C5 C4 H4B 111.2 . .
H4A C4 H4B 109.1 . .
C6 C5 C4 106.0(7) . .
C6 C5 C8 103.0(5) . .
C4 C5 C8 101.9(6) . .
C6 C5 H5 114.8 . .
C4 C5 H5 114.8 . .
C8 C5 H5 114.8 . .
C5 C6 C7 104.0(6) . .
C5 C6 H6A 111.0 . .
C7 C6 H6A 111.0 . .
C5 C6 H6B 111.0 . .
C7 C6 H6B 111.0 . .
H6A C6 H6B 109.0 . .
C2 C7 C6 102.7(5) . .
C2 C7 H7A 111.2 . .
C6 C7 H7A 111.2 . .
C2 C7 H7B 111.2 . .
C6 C7 H7B 111.2 . .
H7A C7 H7B 109.1 . .
C9 C8 C2 114.5(5) . .
C9 C8 C5 111.7(6) . .
C2 C8 C5 94.9(5) . .
C9 C8 C10 107.9(6) . .
C2 C8 C10 112.8(6) . .
C5 C8 C10 114.9(5) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.4 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 S2 121.2(4) . .
C12 C11 H11A 107.0 . .
S2 C11 H11A 107.0 . .
C12 C11 H11B 107.1 . .
S2 C11 H11B 107.0 . .
H11A C11 H11B 106.8 . .
C11 C12 C13 112.5(5) . .
C11 C12 C17 117.9(5) . .
C13 C12 C17 102.5(5) . .
C11 C12 C18 118.8(5) . .
C13 C12 C18 99.4(5) . .
C17 C12 C18 103.0(5) . .
O8 C13 C14 124.9(7) . .
O8 C13 C12 127.0(7) . .
C14 C13 C12 108.1(6) . .
C13 C14 C15 101.8(5) . .
C13 C14 H14A 111.4 . .
C15 C14 H14A 111.4 . .
C13 C14 H14B 111.4 . .
C15 C14 H14B 111.4 . .
H14A C14 H14B 109.3 . .
C16 C15 C18 102.8(5) . .
C16 C15 C14 106.6(5) . .
C18 C15 C14 102.2(5) . .
C16 C15 H15 114.6 . .
C18 C15 H15 114.6 . .
C14 C15 H15 114.6 . .
C15 C16 C17 102.9(5) . .
C15 C16 H16A 111.2 . .
C17 C16 H16A 111.2 . .
C15 C16 H16B 111.2 . .
C17 C16 H16B 111.2 . .
H16A C16 H16B 109.1 . .
C12 C17 C16 103.3(5) . .
C12 C17 H17A 111.1 . .
C16 C17 H17A 111.1 . .
C12 C17 H17B 111.1 . .
C16 C17 H17B 111.1 . .
H17A C17 H17B 109.1 . .
C19 C18 C20 108.2(6) . .
C19 C18 C15 114.1(5) . .
C20 C18 C15 114.1(6) . .
C19 C18 C12 112.9(6) . .
C20 C18 C12 113.3(5) . .
C15 C18 C12 93.9(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 S3 121.5(5) . .
C22 C21 H21A 107.0 . .
S3 C21 H21A 107.0 . .
C22 C21 H21B 107.0 . .
S3 C21 H21B 107.0 . .
H21A C21 H21B 106.7 . .
C21 C22 C23 114.4(5) . .
C21 C22 C27 119.3(5) . .
C23 C22 C27 102.5(5) . .
C21 C22 C28 117.0(5) . .
C23 C22 C28 99.1(5) . .
C27 C22 C28 101.5(5) . .
O12 C23 C24 126.1(6) . .
O12 C23 C22 126.6(6) . .
C24 C23 C22 107.3(5) . .
C23 C24 C25 102.0(5) . .
C23 C24 H24A 111.4 . .
C25 C24 H24A 111.4 . .
C23 C24 H24B 111.4 . .
C25 C24 H24B 111.3 . .
H24A C24 H24B 109.2 . .
C26 C25 C24 106.3(5) . .
C26 C25 C28 103.1(5) . .
C24 C25 C28 102.6(5) . .
C26 C25 H25 114.5 . .
C24 C25 H25 114.5 . .
C28 C25 H25 114.5 . .
C25 C26 C27 102.9(5) . .
C25 C26 H26A 111.2 . .
C27 C26 H26A 111.2 . .
C25 C26 H26B 111.2 . .
C27 C26 H26B 111.2 . .
H26A C26 H26B 109.1 . .
C26 C27 C22 104.7(5) . .
C26 C27 H27A 110.8 . .
C22 C27 H27A 110.8 . .
C26 C27 H27B 110.8 . .
C22 C27 H27B 110.8 . .
H27A C27 H27B 108.9 . .
C29 C28 C30 107.8(6) . .
C29 C28 C25 113.7(5) . .
C30 C28 C25 113.8(6) . .
C29 C28 C22 113.6(5) . .
C30 C28 C22 113.6(5) . .
C25 C28 C22 94.2(5) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 S4 116.9(4) . .
C32 C31 H31A 108.0 . .
S4 C31 H31A 108.1 . .
C32 C31 H31B 108.1 . .
S4 C31 H31B 108.1 . .
H31A C31 H31B 107.3 . .
C31 C32 C37 116.4(6) . .
C31 C32 C33 115.2(5) . .
C37 C32 C33 108.1(6) . .
C31 C32 C38 116.4(5) . .
C37 C32 C38 102.0(5) . .
C33 C32 C38 96.3(5) . .
O16 C33 C32 127.6(6) . .
O16 C33 C34 126.5(7) . .
C32 C33 C34 105.8(6) . .
C35 C34 C33 102.2(6) . .
C35 C34 H34A 111.3 . .
C33 C34 H34A 111.3 . .
C35 C34 H34B 111.4 . .
C33 C34 H34B 111.3 . .
H34A C34 H34B 109.2 . .
C36 C35 C34 107.0(7) . .
C36 C35 C38 102.5(6) . .
C34 C35 C38 102.4(5) . .
C36 C35 H35 114.5 . .
C34 C35 H35 114.5 . .
C38 C35 H35 114.5 . .
C35 C36 C37 103.4(6) . .
C35 C36 H36A 111.0 . .
C37 C36 H36A 111.0 . .
C35 C36 H36B 111.1 . .
C37 C36 H36B 111.1 . .
H36A C36 H36B 109.0 . .
C32 C37 C36 104.6(7) . .
C32 C37 H37A 110.8 . .
C36 C37 H37A 110.8 . .
C32 C37 H37B 110.9 . .
C36 C37 H37B 110.8 . .
H37A C37 H37B 108.9 . .
C39 C38 C40 107.0(7) . .
C39 C38 C35 116.6(6) . .
C40 C38 C35 113.1(6) . .
C39 C38 C32 113.3(6) . .
C40 C38 C32 112.8(6) . .
C35 C38 C32 93.8(5) . .
C38 C39 H39A 109.4 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N1 C41 N2 111.3(5) . .
N1 C41 H41 124.4 . .
N2 C41 H41 124.3 . .
C43 C42 N1 109.5(5) . .
C43 C42 H42 125.2 . .
N1 C42 H42 125.2 . .
C42 C43 N2 106.2(5) . .
C42 C43 H43 126.9 . .
N2 C43 H43 126.9 . .
N3 C44 N4 112.2(5) . .
N3 C44 H44 123.9 . .
N4 C44 H44 123.9 . .
C46 C45 N3 109.7(6) . .
C46 C45 H45 125.2 . .
N3 C45 H45 125.1 . .
C45 C46 N4 106.6(6) . .
C45 C46 H46 126.7 . .
N4 C46 H46 126.7 . .
N2 C47 C48 112.2(5) . .
N2 C47 H47A 109.2 . .
C48 C47 H47A 109.2 . .
N2 C47 H47B 109.2 . .
C48 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C53 C48 C49 118.6(5) . .
C53 C48 C47 119.1(5) . .
C49 C48 C47 122.3(6) . .
C48 C49 C50 119.8(6) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C51 C50 C49 121.9(6) . .
C51 C50 H50 119.0 . .
C49 C50 H50 119.0 . .
C50 C51 C52 118.7(6) . .
C50 C51 C54 120.6(5) . .
C52 C51 C54 120.8(5) . .
C53 C52 C51 119.5(6) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C48 C53 C52 121.4(5) . .
C48 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
N4 C54 C51 112.1(5) . .
N4 C54 H54A 109.2 . .
C51 C54 H54A 109.2 . .
N4 C54 H54B 109.2 . .
C51 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
N5 C55 N6 111.5(5) . .
N5 C55 H55 124.3 . .
N6 C55 H55 124.3 . .
C57 C56 N5 109.0(6) . .
C57 C56 H56 125.5 . .
N5 C56 H56 125.5 . .
C56 C57 N6 106.3(5) . .
C56 C57 H57 126.8 . .
N6 C57 H57 126.8 . .
N7 C58 N8 110.7(5) . .
N7 C58 H58 124.6 . .
N8 C58 H58 124.6 . .
C60 C59 N7 110.0(6) . .
C60 C59 H59 125.0 . .
N7 C59 H59 125.0 . .
C59 C60 N8 105.7(6) . .
C59 C60 H60 127.2 . .
N8 C60 H60 127.2 . .
N6 C61 C62 111.5(5) . .
N6 C61 H61A 109.3 . .
C62 C61 H61A 109.3 . .
N6 C61 H61B 109.3 . .
C62 C61 H61B 109.3 . .
H61A C61 H61B 108.0 . .
C67 C62 C63 118.6(6) . .
C67 C62 C61 120.8(5) . .
C63 C62 C61 120.6(5) . .
C64 C63 C62 120.8(6) . .
C64 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
C63 C64 C65 120.5(6) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
C66 C65 C64 118.1(6) . .
C66 C65 C68 122.5(5) . .
C64 C65 C68 119.4(5) . .
C67 C66 C65 119.9(6) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C62 C67 C66 122.0(5) . .
C62 C67 H67 119.0 . .
C66 C67 H67 119.0 . .
N8 C68 C65 111.0(5) . .
N8 C68 H68A 109.4 . .
C65 C68 H68A 109.4 . .
N8 C68 H68B 109.4 . .
C65 C68 H68B 109.4 . .
H68A C68 H68B 108.0 . .
N9 C69 N10 111.8(5) . .
N9 C69 H69 124.1 . .
N10 C69 H69 124.1 . .
C71 C70 N9 109.9(5) . .
C71 C70 H70 125.0 . .
N9 C70 H70 125.0 . .
C70 C71 N10 105.2(5) . .
C70 C71 H71 127.4 . .
N10 C71 H71 127.4 . .
N11 C72 N12 112.2(5) . .
N11 C72 H72 123.9 . .
N12 C72 H72 123.9 . .
C74 C73 N11 110.6(5) . .
C74 C73 H73 124.7 . .
N11 C73 H73 124.7 . .
C73 C74 N12 106.3(5) . .
C73 C74 H74 126.9 . .
N12 C74 H74 126.9 . .
N10 C75 C76 111.7(5) . .
N10 C75 H75A 109.3 . .
C76 C75 H75A 109.3 . .
N10 C75 H75B 109.3 . .
C76 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
C77 C76 C81 117.9(6) . .
C77 C76 C75 123.3(6) . .
C81 C76 C75 118.8(6) . .
C78 C77 C76 122.6(7) . .
C78 C77 H77 118.7 . .
C76 C77 H77 118.7 . .
C77 C78 C79 119.4(7) . .
C77 C78 H78 120.3 . .
C79 C78 H78 120.3 . .
C80 C79 C78 118.7(6) . .
C80 C79 C82 120.4(6) . .
C78 C79 C82 120.7(6) . .
C79 C80 C81 121.1(6) . .
C79 C80 H80 119.4 . .
C81 C80 H80 119.4 . .
C80 C81 C76 120.2(6) . .
C80 C81 H81 119.9 . .
C76 C81 H81 119.9 . .
N12 C82 C79 109.2(5) . .
N12 C82 H82A 109.9 . .
C79 C82 H82A 109.8 . .
N12 C82 H82B 109.9 . .
C79 C82 H82B 109.8 . .
H82A C82 H82B 108.3 . .
N13 C83 N14 110.3(5) . .
N13 C83 H83 124.9 . .
N14 C83 H83 124.9 . .
N13 C84 C85 110.3(5) . .
N13 C84 H84 124.9 . .
C85 C84 H84 124.9 . .
N14 C85 C84 105.0(5) . .
N14 C85 H85 127.5 . .
C84 C85 H85 127.5 . .
N15 C86 N16 111.9(5) . .
N15 C86 H86 124.0 . .
N16 C86 H86 124.0 . .
C88 C87 N15 110.1(5) . .
C88 C87 H87 124.9 . .
N15 C87 H87 125.0 . .
N14 C89 C90 112.4(5) . .
N14 C89 H89A 109.1 . .
C90 C89 H89A 109.1 . .
N14 C89 H89B 109.1 . .
C90 C89 H89B 109.1 . .
H89A C89 H89B 107.8 . .
C95 C90 C91 118.1(6) . .
C95 C90 C89 119.4(6) . .
C91 C90 C89 122.5(6) . .
C90 C91 C92 120.6(7) . .
C90 C91 H91 119.7 . .
C92 C91 H91 119.7 . .
C93 C92 C91 121.1(7) . .
C93 C92 H92 119.4 . .
C91 C92 H92 119.5 . .
C92 C93 C94 118.5(7) . .
C92 C93 C96 121.9(6) . .
C94 C93 C96 119.6(6) . .
C95 C94 C93 119.8(7) . .
C95 C94 H94 120.1 . .
C93 C94 H94 120.1 . .
C90 C95 C94 121.7(7) . .
C90 C95 H95 119.2 . .
C94 C95 H95 119.2 . .
N16 C96 C93 110.8(5) . .
N16 C96 H96A 109.5 . .
C93 C96 H96A 109.5 . .
N16 C96 H96B 109.5 . .
C93 C96 H96B 109.5 . .
H96A C96 H96B 108.1 . .
Cl2 C99 Cl1 114.3(9) . .
Cl2 C99 H99A 108.7 . .
Cl1 C99 H99A 108.7 . .
Cl2 C99 H99B 108.7 . .
Cl1 C99 H99B 108.6 . .
H99A C99 H99B 107.6 . .
N13 Cd1 N9 178.69(19) . .
N13 Cd1 N1 94.71(18) . .
N9 Cd1 N1 86.58(18) . .
N13 Cd1 N5 83.73(17) . .
N9 Cd1 N5 95.00(18) . .
N1 Cd1 N5 176.4(2) . .
N13 Cd1 O1 91.44(17) . .
N9 Cd1 O1 88.39(17) . .
N1 Cd1 O1 87.41(17) . .
N5 Cd1 O1 95.86(17) . .
N13 Cd1 O5 93.03(16) . .
N9 Cd1 O5 87.34(17) . .
N1 Cd1 O5 83.67(17) . .
N5 Cd1 O5 93.16(17) . .
O1 Cd1 O5 170.33(16) . .
N3 Cd2 N11 96.34(18) . 1_656
N3 Cd2 N7 174.0(2) . 1_556
N11 Cd2 N7 84.83(18) 1_656 1_556
N3 Cd2 N15 85.88(18) . 1_455
N11 Cd2 N15 177.6(2) 1_656 1_455
N7 Cd2 N15 92.86(18) 1_556 1_455
N3 Cd2 O13 83.52(18) . .
N11 Cd2 O13 82.98(17) 1_656 .
N7 Cd2 O13 90.82(17) 1_556 .
N15 Cd2 O13 96.30(17) 1_455 .
N3 Cd2 O9 84.20(17) . .
N11 Cd2 O9 87.57(16) 1_656 .
N7 Cd2 O9 101.72(17) 1_556 .
N15 Cd2 O9 93.67(17) 1_455 .
O13 Cd2 O9 163.57(15) . .
C41 N1 C42 105.5(5) . .
C41 N1 Cd1 124.1(4) . .
C42 N1 Cd1 129.6(4) . .
C41 N2 C43 107.4(5) . .
C41 N2 C47 125.3(5) . .
C43 N2 C47 127.3(5) . .
C44 N3 C45 105.3(5) . .
C44 N3 Cd2 124.7(4) . .
C45 N3 Cd2 126.6(4) . .
C44 N4 C46 106.1(5) . .
C44 N4 C54 125.8(5) . .
C46 N4 C54 125.4(5) . .
C55 N5 C56 105.9(5) . .
C55 N5 Cd1 128.0(4) . .
C56 N5 Cd1 125.3(4) . .
C55 N6 C57 107.3(5) . .
C55 N6 C61 126.9(5) . .
C57 N6 C61 125.8(5) . .
C58 N7 C59 105.7(5) . .
C58 N7 Cd2 127.2(4) . 1_554
C59 N7 Cd2 124.3(4) . 1_554
C58 N8 C60 107.8(5) . .
C58 N8 C68 126.0(5) . .
C60 N8 C68 124.0(5) . .
C69 N9 C70 105.5(5) . .
C69 N9 Cd1 131.6(4) . .
C70 N9 Cd1 121.6(4) . .
C69 N10 C71 107.5(5) . .
C69 N10 C75 127.6(5) . .
C71 N10 C75 123.9(5) . .
C72 N11 C73 104.5(5) . .
C72 N11 Cd2 126.3(4) . 1_454
C73 N11 Cd2 127.8(4) . 1_454
C72 N12 C74 106.5(5) . .
C72 N12 C82 125.1(5) . .
C74 N12 C82 126.9(5) . .
C83 N13 C84 105.8(5) . .
C83 N13 Cd1 131.3(4) . .
C84 N13 Cd1 120.5(4) . .
C83 N14 C85 108.6(5) . .
C83 N14 C89 126.6(5) . .
C85 N14 C89 124.7(5) . .
C86 N15 C87 105.6(5) . .
C86 N15 Cd2 126.6(4) . 1_655
C87 N15 Cd2 126.4(4) . 1_655
C86 N16 C88 106.3(5) . .
C86 N16 C96 127.1(6) . .
C88 N16 C96 125.7(5) . .
S1 O1 Cd1 136.1(3) . .
S2 O5 Cd1 150.6(3) . .
S3 O9 Cd2 134.8(3) . .
S4 O13 Cd2 150.6(3) . .
O3 S1 O2 112.9(3) . .
O3 S1 O1 113.1(3) . .
O2 S1 O1 111.5(3) . .
O3 S1 C1 109.7(3) . .
O2 S1 C1 102.7(3) . .
O1 S1 C1 106.3(3) . .
O6 S2 O7 113.5(3) . .
O6 S2 O5 112.0(3) . .
O7 S2 O5 113.1(3) . .
O6 S2 C11 108.0(3) . .
O7 S2 C11 107.0(3) . .
O5 S2 C11 102.3(3) . .
O10 S3 O9 112.5(3) . .
O10 S3 O11 113.6(3) . .
O9 S3 O11 112.4(3) . .
O10 S3 C21 107.6(3) . .
O9 S3 C21 106.3(3) . .
O11 S3 C21 103.7(3) . .
O15 S4 O13 112.2(3) . .
O15 S4 O14 114.6(4) . .
O13 S4 O14 111.9(3) . .
O15 S4 C31 107.3(3) . .
O13 S4 C31 103.0(3) . .
O14 S4 C31 106.9(3) . .
O17 C97 C98 110.58(17) . .
O17' C97' C98' 110.49(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl4 C100 1.708(14) .
C100 Cl3 1.802(14) .
C100 H10D 0.9942 .
C100 H10E 0.9929 .
C88 C87 1.349(9) .
C88 N16 1.380(8) .
C88 H88 0.9510 .
C1 C2 1.507(9) .
C1 S1 1.797(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C8 1.535(9) .
C2 C7 1.556(9) .
C2 C3 1.566(9) .
C3 O4 1.205(9) .
C3 C4 1.501(11) .
C4 C5 1.518(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.514(11) .
C5 C8 1.548(10) .
C5 H5 1.0000 .
C6 C7 1.561(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.530(10) .
C8 C10 1.559(10) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.516(8) .
C11 S2 1.776(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.539(9) .
C12 C17 1.561(8) .
C12 C18 1.564(9) .
C13 O8 1.208(9) .
C13 C14 1.481(10) .
C14 C15 1.557(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.539(9) .
C15 C18 1.553(8) .
C15 H15 1.0000 .
C16 C17 1.572(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.519(10) .
C18 C20 1.527(10) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.499(9) .
C21 S3 1.794(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.522(9) .
C22 C27 1.573(8) .
C22 C28 1.576(8) .
C23 O12 1.219(8) .
C23 C24 1.524(9) .
C24 C25 1.527(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.532(9) .
C25 C28 1.557(9) .
C25 H25 1.0000 .
C26 C27 1.550(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.524(9) .
C28 C30 1.525(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.503(9) .
C31 S4 1.801(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C37 1.531(10) .
C32 C33 1.535(10) .
C32 C38 1.590(9) .
C33 O16 1.196(9) .
C33 C34 1.542(10) .
C34 C35 1.526(11) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.524(13) .
C35 C38 1.547(9) .
C35 H35 1.0000 .
C36 C37 1.549(11) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.523(11) .
C38 C40 1.538(10) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N1 1.319(8) .
C41 N2 1.342(8) .
C41 H41 0.9500 .
C42 C43 1.355(9) .
C42 N1 1.375(9) .
C42 H42 0.9500 .
C43 N2 1.364(8) .
C43 H43 0.9500 .
C44 N3 1.307(8) .
C44 N4 1.349(8) .
C44 H44 0.9500 .
C45 C46 1.350(10) .
C45 N3 1.375(8) .
C45 H45 0.9500 .
C46 N4 1.373(8) .
C46 H46 0.9500 .
C47 N2 1.466(8) .
C47 C48 1.511(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C53 1.387(9) .
C48 C49 1.385(9) .
C49 C50 1.392(9) .
C49 H49 0.9500 .
C50 C51 1.360(9) .
C50 H50 0.9500 .
C51 C52 1.407(9) .
C51 C54 1.515(8) .
C52 C53 1.384(9) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 N4 1.460(8) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 N5 1.313(8) .
C55 N6 1.350(8) .
C55 H55 0.9500 .
C56 C57 1.363(9) .
C56 N5 1.390(8) .
C56 H56 0.9500 .
C57 N6 1.373(8) .
C57 H57 0.9500 .
C58 N7 1.326(8) .
C58 N8 1.341(8) .
C58 H58 0.9500 .
C59 C60 1.354(10) .
C59 N7 1.371(8) .
C59 H59 0.9500 .
C60 N8 1.373(8) .
C60 H60 0.9500 .
C61 N6 1.487(8) .
C61 C62 1.507(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C67 1.371(9) .
C62 C63 1.384(9) .
C63 C64 1.386(10) .
C63 H63 0.9500 .
C64 C65 1.398(9) .
C64 H64 0.9500 .
C65 C66 1.405(8) .
C65 C68 1.515(9) .
C66 C67 1.376(9) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 N8 1.466(8) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 N9 1.320(8) .
C69 N10 1.327(8) .
C69 H69 0.9500 .
C70 C71 1.357(9) .
C70 N9 1.377(8) .
C70 H70 0.9500 .
C71 N10 1.390(8) .
C71 H71 0.9500 .
C72 N11 1.327(8) .
C72 N12 1.336(8) .
C72 H72 0.9500 .
C73 C74 1.337(9) .
C73 N11 1.380(8) .
C73 H73 0.9500 .
C74 N12 1.388(8) .
C74 H74 0.9500 .
C75 N10 1.474(8) .
C75 C76 1.501(9) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.378(10) .
C76 C81 1.392(9) .
C77 C78 1.362(11) .
C77 H77 0.9500 .
C78 C79 1.413(10) .
C78 H78 0.9500 .
C79 C80 1.366(10) .
C79 C82 1.497(9) .
C80 C81 1.391(10) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 N12 1.475(7) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 N13 1.328(8) .
C83 N14 1.344(8) .
C83 H83 0.9500 .
C84 N13 1.365(8) .
C84 C85 1.365(9) .
C84 H84 0.9500 .
C85 N14 1.367(8) .
C85 H85 0.9500 .
C86 N15 1.302(8) .
C86 N16 1.356(8) .
C86 H86 0.9500 .
C87 N15 1.376(8) .
C87 H87 0.9500 .
C89 N14 1.476(7) .
C89 C90 1.512(9) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C95 1.362(10) .
C90 C91 1.370(10) .
C91 C92 1.405(11) .
C91 H91 0.9500 .
C92 C93 1.341(11) .
C92 H92 0.9500 .
C93 C94 1.396(11) .
C93 C96 1.508(9) .
C94 C95 1.386(11) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 N16 1.463(8) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C99 Cl2 1.716(16) .
C99 Cl1 1.769(15) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
Cd1 N13 2.302(5) .
Cd1 N9 2.306(5) .
Cd1 N1 2.307(5) .
Cd1 N5 2.341(5) .
Cd1 O1 2.389(4) .
Cd1 O5 2.402(5) .
Cd2 N3 2.293(5) .
Cd2 N11 2.308(5) 1_656
Cd2 N7 2.312(5) 1_556
Cd2 N15 2.328(5) 1_455
Cd2 O13 2.374(4) .
Cd2 O9 2.428(4) .
N7 Cd2 2.312(5) 1_554
N11 Cd2 2.308(5) 1_454
N15 Cd2 2.328(5) 1_655
O1 S1 1.475(4) .
O2 S1 1.452(5) .
O3 S1 1.437(5) .
O5 S2 1.476(5) .
O6 S2 1.444(5) .
O7 S2 1.447(5) .
O9 S3 1.457(4) .
O10 S3 1.448(5) .
O11 S3 1.460(5) .
O13 S4 1.460(5) .
O14 S4 1.467(6) .
O15 S4 1.443(6) .
C97 O17 1.4825(11) .
C97 C98 1.5081(11) .
C97' O17' 1.4834(13) .
C97' C98' 1.5129(13) .
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
S1 C1 C2 C8 -87.1(7) . .
S1 C1 C2 C7 42.0(8) . .
S1 C1 C2 C3 156.1(5) . .
C1 C2 C3 O4 -25.1(9) . .
C8 C2 C3 O4 -155.1(7) . .
C7 C2 C3 O4 99.7(8) . .
C1 C2 C3 C4 160.0(6) . .
C8 C2 C3 C4 30.1(7) . .
C7 C2 C3 C4 -75.1(6) . .
O4 C3 C4 C5 -169.7(7) . .
C2 C3 C4 C5 4.9(8) . .
C3 C4 C5 C6 69.2(7) . .
C3 C4 C5 C8 -38.2(7) . .
C4 C5 C6 C7 -72.1(8) . .
C8 C5 C6 C7 34.6(8) . .
C1 C2 C7 C6 -170.9(6) . .
C8 C2 C7 C6 -33.1(7) . .
C3 C2 C7 C6 70.5(7) . .
C5 C6 C7 C2 -1.0(8) . .
C1 C2 C8 C9 71.6(8) . .
C7 C2 C8 C9 -63.8(7) . .
C3 C2 C8 C9 -167.5(6) . .
C1 C2 C8 C5 -171.9(6) . .
C7 C2 C8 C5 52.7(6) . .
C3 C2 C8 C5 -51.0(6) . .
C1 C2 C8 C10 -52.3(8) . .
C7 C2 C8 C10 172.3(5) . .
C3 C2 C8 C10 68.5(7) . .
C6 C5 C8 C9 65.0(8) . .
C4 C5 C8 C9 174.8(6) . .
C6 C5 C8 C2 -53.8(7) . .
C4 C5 C8 C2 55.9(6) . .
C6 C5 C8 C10 -171.7(7) . .
C4 C5 C8 C10 -62.0(8) . .
S2 C11 C12 C13 135.3(6) . .
S2 C11 C12 C17 16.3(9) . .
S2 C11 C12 C18 -109.3(6) . .
C11 C12 C13 O8 -17.6(10) . .
C17 C12 C13 O8 110.0(8) . .
C18 C12 C13 O8 -144.3(8) . .
C11 C12 C13 C14 161.1(6) . .
C17 C12 C13 C14 -71.3(6) . .
C18 C12 C13 C14 34.4(7) . .
O8 C13 C14 C15 178.8(7) . .
C12 C13 C14 C15 0.1(7) . .
C13 C14 C15 C16 72.3(6) . .
C13 C14 C15 C18 -35.2(6) . .
C18 C15 C16 C17 38.1(6) . .
C14 C15 C16 C17 -69.0(6) . .
C11 C12 C17 C16 -163.9(6) . .
C13 C12 C17 C16 71.9(6) . .
C18 C12 C17 C16 -31.0(6) . .
C15 C16 C17 C12 -4.0(6) . .
C16 C15 C18 C19 -172.7(6) . .
C14 C15 C18 C19 -62.3(7) . .
C16 C15 C18 C20 62.1(7) . .
C14 C15 C18 C20 172.6(6) . .
C16 C15 C18 C12 -55.5(5) . .
C14 C15 C18 C12 54.9(6) . .
C11 C12 C18 C19 -57.0(7) . .
C13 C12 C18 C19 65.2(6) . .
C17 C12 C18 C19 170.5(5) . .
C11 C12 C18 C20 66.4(8) . .
C13 C12 C18 C20 -171.3(6) . .
C17 C12 C18 C20 -66.0(6) . .
C11 C12 C18 C15 -175.2(5) . .
C13 C12 C18 C15 -52.9(5) . .
C17 C12 C18 C15 52.4(5) . .
S3 C21 C22 C23 101.3(6) . .
S3 C21 C22 C27 -20.6(8) . .
S3 C21 C22 C28 -143.5(5) . .
C21 C22 C23 O12 -17.8(9) . .
C27 C22 C23 O12 112.8(7) . .
C28 C22 C23 O12 -143.1(6) . .
C21 C22 C23 C24 160.7(5) . .
C27 C22 C23 C24 -68.6(6) . .
C28 C22 C23 C24 35.4(6) . .
O12 C23 C24 C25 177.2(6) . .
C22 C23 C24 C25 -1.3(7) . .
C23 C24 C25 C26 73.7(6) . .
C23 C24 C25 C28 -34.2(6) . .
C24 C25 C26 C27 -69.6(6) . .
C28 C25 C26 C27 38.0(6) . .
C25 C26 C27 C22 -4.0(7) . .
C21 C22 C27 C26 -160.8(6) . .
C23 C22 C27 C26 71.6(6) . .
C28 C22 C27 C26 -30.6(6) . .
C26 C25 C28 C29 -173.5(5) . .
C24 C25 C28 C29 -63.2(6) . .
C26 C25 C28 C30 62.7(6) . .
C24 C25 C28 C30 173.0(5) . .
C26 C25 C28 C22 -55.5(5) . .
C24 C25 C28 C22 54.8(5) . .
C21 C22 C28 C29 -58.9(7) . .
C23 C22 C28 C29 64.6(6) . .
C27 C22 C28 C29 169.4(5) . .
C21 C22 C28 C30 64.8(8) . .
C23 C22 C28 C30 -171.8(6) . .
C27 C22 C28 C30 -66.9(7) . .
C21 C22 C28 C25 -177.0(6) . .
C23 C22 C28 C25 -53.5(5) . .
C27 C22 C28 C25 51.3(5) . .
S4 C31 C32 C37 -45.0(8) . .
S4 C31 C32 C33 83.0(7) . .
S4 C31 C32 C38 -165.3(5) . .
C31 C32 C33 O16 -11.0(11) . .
C37 C32 C33 O16 121.0(9) . .
C38 C32 C33 O16 -134.1(8) . .
C31 C32 C33 C34 164.8(6) . .
C37 C32 C33 C34 -63.1(8) . .
C38 C32 C33 C34 41.7(7) . .
O16 C33 C34 C35 168.2(8) . .
C32 C33 C34 C35 -7.7(8) . .
C33 C34 C35 C36 76.4(7) . .
C33 C34 C35 C38 -31.0(8) . .
C34 C35 C36 C37 -69.4(9) . .
C38 C35 C36 C37 38.0(9) . .
C31 C32 C37 C36 -158.5(7) . .
C33 C32 C37 C36 70.1(8) . .
C38 C32 C37 C36 -30.8(8) . .
C35 C36 C37 C32 -3.6(10) . .
C36 C35 C38 C39 -173.3(7) . .
C34 C35 C38 C39 -62.5(8) . .
C36 C35 C38 C40 62.0(8) . .
C34 C35 C38 C40 172.8(7) . .
C36 C35 C38 C32 -54.8(7) . .
C34 C35 C38 C32 56.0(7) . .
C31 C32 C38 C39 -59.2(8) . .
C37 C32 C38 C39 173.0(6) . .
C33 C32 C38 C39 62.9(7) . .
C31 C32 C38 C40 62.5(8) . .
C37 C32 C38 C40 -65.2(8) . .
C33 C32 C38 C40 -175.3(7) . .
C31 C32 C38 C35 179.6(6) . .
C37 C32 C38 C35 51.8(6) . .
C33 C32 C38 C35 -58.2(6) . .
N1 C42 C43 N2 0.1(7) . .
N3 C45 C46 N4 -0.7(8) . .
N2 C47 C48 C53 -90.2(7) . .
N2 C47 C48 C49 89.0(7) . .
C53 C48 C49 C50 -2.7(9) . .
C47 C48 C49 C50 178.2(5) . .
C48 C49 C50 C51 -0.6(10) . .
C49 C50 C51 C52 2.7(9) . .
C49 C50 C51 C54 -177.2(6) . .
C50 C51 C52 C53 -1.5(9) . .
C54 C51 C52 C53 178.3(6) . .
C49 C48 C53 C52 3.8(9) . .
C47 C48 C53 C52 -177.0(6) . .
C51 C52 C53 C48 -1.7(10) . .
C50 C51 C54 N4 178.2(5) . .
C52 C51 C54 N4 -1.7(8) . .
N5 C56 C57 N6 -0.3(7) . .
N7 C59 C60 N8 1.0(7) . .
N6 C61 C62 C67 78.9(7) . .
N6 C61 C62 C63 -101.7(6) . .
C67 C62 C63 C64 1.5(9) . .
C61 C62 C63 C64 -178.0(6) . .
C62 C63 C64 C65 -2.5(10) . .
C63 C64 C65 C66 2.3(9) . .
C63 C64 C65 C68 179.7(6) . .
C64 C65 C66 C67 -1.2(9) . .
C68 C65 C66 C67 -178.5(6) . .
C63 C62 C67 C66 -0.4(9) . .
C61 C62 C67 C66 179.1(5) . .
C65 C66 C67 C62 0.2(9) . .
C66 C65 C68 N8 5.0(8) . .
C64 C65 C68 N8 -172.3(5) . .
N9 C70 C71 N10 -0.2(7) . .
N11 C73 C74 N12 0.1(7) . .
N10 C75 C76 C77 31.0(9) . .
N10 C75 C76 C81 -150.4(6) . .
C81 C76 C77 C78 3.2(11) . .
C75 C76 C77 C78 -178.2(7) . .
C76 C77 C78 C79 -0.3(12) . .
C77 C78 C79 C80 -2.3(11) . .
C77 C78 C79 C82 173.0(7) . .
C78 C79 C80 C81 1.8(10) . .
C82 C79 C80 C81 -173.4(6) . .
C79 C80 C81 C76 1.1(11) . .
C77 C76 C81 C80 -3.6(10) . .
C75 C76 C81 C80 177.7(6) . .
C80 C79 C82 N12 75.9(8) . .
C78 C79 C82 N12 -99.3(7) . .
N13 C84 C85 N14 1.6(6) . .
N16 C88 C87 N15 0.4(7) . .
N14 C89 C90 C95 143.7(7) . .
N14 C89 C90 C91 -39.3(8) . .
C95 C90 C91 C92 -2.8(12) . .
C89 C90 C91 C92 -179.8(7) . .
C90 C91 C92 C93 -0.8(13) . .
C91 C92 C93 C94 5.0(12) . .
C91 C92 C93 C96 -175.6(7) . .
C92 C93 C94 C95 -5.6(13) . .
C96 C93 C94 C95 174.9(8) . .
C91 C90 C95 C94 2.1(13) . .
C89 C90 C95 C94 179.2(8) . .
C93 C94 C95 C90 2.1(15) . .
C92 C93 C96 N16 109.7(8) . .
C94 C93 C96 N16 -70.8(9) . .
N2 C41 N1 C42 -0.8(7) . .
N2 C41 N1 Cd1 -171.4(4) . .
C43 C42 N1 C41 0.4(7) . .
C43 C42 N1 Cd1 170.3(4) . .
N13 Cd1 N1 C41 -54.3(5) . .
N9 Cd1 N1 C41 125.9(5) . .
N5 Cd1 N1 C41 10(3) . .
O1 Cd1 N1 C41 -145.5(5) . .
O5 Cd1 N1 C41 38.2(5) . .
N13 Cd1 N1 C42 137.5(5) . .
N9 Cd1 N1 C42 -42.3(5) . .
N5 Cd1 N1 C42 -158(3) . .
O1 Cd1 N1 C42 46.2(5) . .
O5 Cd1 N1 C42 -130.0(5) . .
N1 C41 N2 C43 0.9(7) . .
N1 C41 N2 C47 -178.6(5) . .
C42 C43 N2 C41 -0.6(6) . .
C42 C43 N2 C47 178.9(5) . .
C48 C47 N2 C41 82.0(7) . .
C48 C47 N2 C43 -97.5(7) . .
N4 C44 N3 C45 2.0(7) . .
N4 C44 N3 Cd2 162.4(4) . .
C46 C45 N3 C44 -0.8(7) . .
C46 C45 N3 Cd2 -160.6(4) . .
N11 Cd2 N3 C44 87.1(5) 1_656 .
N7 Cd2 N3 C44 -171.9(17) 1_556 .
N15 Cd2 N3 C44 -93.9(5) 1_455 .
O13 Cd2 N3 C44 169.3(5) . .
O9 Cd2 N3 C44 0.2(5) . .
N11 Cd2 N3 C45 -116.8(5) 1_656 .
N7 Cd2 N3 C45 -16(2) 1_556 .
N15 Cd2 N3 C45 62.2(5) 1_455 .
O13 Cd2 N3 C45 -34.6(5) . .
O9 Cd2 N3 C45 156.4(5) . .
N3 C44 N4 C46 -2.5(7) . .
N3 C44 N4 C54 -164.6(5) . .
C45 C46 N4 C44 1.9(7) . .
C45 C46 N4 C54 164.1(6) . .
C51 C54 N4 C44 85.3(7) . .
C51 C54 N4 C46 -73.5(7) . .
N6 C55 N5 C56 0.6(7) . .
N6 C55 N5 Cd1 170.8(4) . .
C57 C56 N5 C55 -0.2(7) . .
C57 C56 N5 Cd1 -170.8(4) . .
N13 Cd1 N5 C55 -121.1(5) . .
N9 Cd1 N5 C55 58.6(5) . .
N1 Cd1 N5 C55 174(3) . .
O1 Cd1 N5 C55 -30.3(5) . .
O5 Cd1 N5 C55 146.2(5) . .
N13 Cd1 N5 C56 47.4(5) . .
N9 Cd1 N5 C56 -132.9(5) . .
N1 Cd1 N5 C56 -17(3) . .
O1 Cd1 N5 C56 138.2(5) . .
O5 Cd1 N5 C56 -45.3(5) . .
N5 C55 N6 C57 -0.8(6) . .
N5 C55 N6 C61 177.4(5) . .
C56 C57 N6 C55 0.6(6) . .
C56 C57 N6 C61 -177.6(5) . .
C62 C61 N6 C55 -74.8(7) . .
C62 C61 N6 C57 103.1(7) . .
N8 C58 N7 C59 -0.9(7) . .
N8 C58 N7 Cd2 -162.5(4) . 1_554
C60 C59 N7 C58 -0.1(7) . .
C60 C59 N7 Cd2 162.2(4) . 1_554
N7 C58 N8 C60 1.5(7) . .
N7 C58 N8 C68 165.5(5) . .
C59 C60 N8 C58 -1.5(7) . .
C59 C60 N8 C68 -165.9(5) . .
C65 C68 N8 C58 -90.1(7) . .
C65 C68 N8 C60 71.4(7) . .
N10 C69 N9 C70 -1.3(7) . .
N10 C69 N9 Cd1 -167.6(4) . .
C71 C70 N9 C69 0.9(7) . .
C71 C70 N9 Cd1 168.9(4) . .
N13 Cd1 N9 C69 -71(8) . .
N1 Cd1 N9 C69 98.6(5) . .
N5 Cd1 N9 C69 -84.7(5) . .
O1 Cd1 N9 C69 11.1(5) . .
O5 Cd1 N9 C69 -177.6(5) . .
N13 Cd1 N9 C70 124(8) . .
N1 Cd1 N9 C70 -65.9(4) . .
N5 Cd1 N9 C70 110.8(4) . .
O1 Cd1 N9 C70 -153.4(4) . .
O5 Cd1 N9 C70 17.9(4) . .
N9 C69 N10 C71 1.2(7) . .
N9 C69 N10 C75 170.0(6) . .
C70 C71 N10 C69 -0.6(7) . .
C70 C71 N10 C75 -169.9(5) . .
C76 C75 N10 C69 -105.6(7) . .
C76 C75 N10 C71 61.5(8) . .
N12 C72 N11 C73 -1.5(7) . .
N12 C72 N11 Cd2 -168.5(4) . 1_454
C74 C73 N11 C72 0.9(7) . .
C74 C73 N11 Cd2 167.6(4) . 1_454
N11 C72 N12 C74 1.6(7) . .
N11 C72 N12 C82 168.4(5) . .
C73 C74 N12 C72 -1.0(7) . .
C73 C74 N12 C82 -167.4(5) . .
C79 C82 N12 C72 -94.0(7) . .
C79 C82 N12 C74 70.0(8) . .
N14 C83 N13 C84 0.7(6) . .
N14 C83 N13 Cd1 162.8(4) . .
C85 C84 N13 C83 -1.4(6) . .
C85 C84 N13 Cd1 -165.9(4) . .
N9 Cd1 N13 C83 -103(8) . .
N1 Cd1 N13 C83 86.8(5) . .
N5 Cd1 N13 C83 -89.9(5) . .
O1 Cd1 N13 C83 174.3(5) . .
O5 Cd1 N13 C83 2.9(5) . .
N9 Cd1 N13 C84 57(8) . .
N1 Cd1 N13 C84 -113.2(4) . .
N5 Cd1 N13 C84 70.1(4) . .
O1 Cd1 N13 C84 -25.7(4) . .
O5 Cd1 N13 C84 162.9(4) . .
N13 C83 N14 C85 0.3(6) . .
N13 C83 N14 C89 -176.4(5) . .
C84 C85 N14 C83 -1.2(6) . .
C84 C85 N14 C89 175.7(5) . .
C90 C89 N14 C83 115.5(6) . .
C90 C89 N14 C85 -60.7(7) . .
N16 C86 N15 C87 -0.6(7) . .
N16 C86 N15 Cd2 166.8(4) . 1_655
C88 C87 N15 C86 0.1(7) . .
C88 C87 N15 Cd2 -167.3(4) . 1_655
N15 C86 N16 C88 0.8(7) . .
N15 C86 N16 C96 -168.8(5) . .
C87 C88 N16 C86 -0.7(6) . .
C87 C88 N16 C96 169.1(6) . .
C93 C96 N16 C86 94.2(8) . .
C93 C96 N16 C88 -73.5(8) . .
N13 Cd1 O1 S1 97.1(4) . .
N9 Cd1 O1 S1 -81.7(4) . .
N1 Cd1 O1 S1 -168.3(4) . .
N5 Cd1 O1 S1 13.2(4) . .
O5 Cd1 O1 S1 -145.5(8) . .
N13 Cd1 O5 S2 24.6(6) . .
N9 Cd1 O5 S2 -156.6(6) . .
N1 Cd1 O5 S2 -69.8(6) . .
N5 Cd1 O5 S2 108.5(6) . .
O1 Cd1 O5 S2 -92.7(11) . .
N3 Cd2 O9 S3 -177.7(4) . .
N11 Cd2 O9 S3 85.6(4) 1_656 .
N7 Cd2 O9 S3 1.4(4) 1_556 .
N15 Cd2 O9 S3 -92.3(4) 1_455 .
O13 Cd2 O9 S3 140.4(5) . .
N3 Cd2 O13 S4 107.2(6) . .
N11 Cd2 O13 S4 -155.6(6) 1_656 .
N7 Cd2 O13 S4 -70.9(6) 1_556 .
N15 Cd2 O13 S4 22.1(6) 1_455 .
O9 Cd2 O13 S4 149.1(5) . .
Cd1 O1 S1 O3 57.4(5) . .
Cd1 O1 S1 O2 -71.1(4) . .
Cd1 O1 S1 C1 177.8(4) . .
C2 C1 S1 O3 61.3(6) . .
C2 C1 S1 O2 -178.5(5) . .
C2 C1 S1 O1 -61.3(6) . .
Cd1 O5 S2 O6 4.2(7) . .
Cd1 O5 S2 O7 134.0(6) . .
Cd1 O5 S2 C11 -111.2(6) . .
C12 C11 S2 O6 51.6(6) . .
C12 C11 S2 O7 -70.9(6) . .
C12 C11 S2 O5 169.9(6) . .
Cd2 O9 S3 O10 62.8(4) . .
Cd2 O9 S3 O11 -66.9(4) . .
Cd2 O9 S3 C21 -179.7(3) . .
C22 C21 S3 O10 67.2(6) . .
C22 C21 S3 O9 -53.4(6) . .
C22 C21 S3 O11 -172.1(5) . .
Cd2 O13 S4 O15 -121.8(6) . .
Cd2 O13 S4 O14 8.7(7) . .
Cd2 O13 S4 C31 123.1(6) . .
C32 C31 S4 O15 76.5(6) . .
C32 C31 S4 O13 -164.9(5) . .
C32 C31 S4 O14 -46.9(6) . .
