#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:06:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/64/4336485.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_4336485
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                93.0720(10)
_cell_angle_beta                 98.9160(10)
_cell_angle_gamma                107.7140(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3479(2)
_cell_length_b                   14.2287(2)
_cell_length_c                   19.0288(2)
_cell_measurement_reflns_used    36588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.7775
_cell_measurement_theta_min      3.2767
_cell_volume                     2621.51(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            70895
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  0.4039
_exptl_absorpt_correction_T_min  0.2786
_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    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         18104
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0477
_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)+(0.0934P)²+2.9282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                17404
_reflns_number_total             18104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4021367_si_003.cif
_cod_data_source_block           d-1
_cod_original_cell_volume        2621.50(7)
_cod_database_code               4336485
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 0.7283(3) -0.0303(2) 0.03371(16) 0.0932(8) Uani 1 1 d U . .
C100 C 0.8768(13) 0.0071(8) 0.0983(6) 0.083(3) Uani 1 1 d U . .
Cl3 Cl 1.0010(4) 0.1111(2) 0.0740(2) 0.1136(11) Uani 1 1 d U . .
C88 C 0.1967(6) 0.5827(4) 0.3934(3) 0.0290(11) Uani 1 1 d . . .
C1 C 0.6854(6) 0.1088(4) 0.6869(3) 0.0275(11) Uani 1 1 d . . .
H1A H 0.5931 0.0767 0.6985 0.033 Uiso 1 1 calc R . .
H1B H 0.6776 0.0922 0.6349 0.033 Uiso 1 1 calc R . .
C2 C 0.7806(6) 0.0577(4) 0.7242(3) 0.0303(12) Uani 1 1 d . . .
C3 C 0.7637(6) -0.0417(4) 0.6790(3) 0.0370(13) Uani 1 1 d . . .
C4 C 0.8161(8) -0.1047(5) 0.7293(4) 0.0507(17) Uani 1 1 d . . .
H4A H 0.8894 -0.1259 0.7121 0.061 Uiso 1 1 calc R . .
H4B H 0.7407 -0.1641 0.7360 0.061 Uiso 1 1 calc R . .
C5 C 0.8736(7) -0.0338(5) 0.7990(4) 0.0424(15) Uani 1 1 d . . .
H5 H 0.8893 -0.0670 0.8431 0.051 Uiso 1 1 calc R . .
C6 C 0.9991(7) 0.0447(6) 0.7848(4) 0.0481(17) Uani 1 1 d . . .
H6A H 1.0588 0.0145 0.7620 0.058 Uiso 1 1 calc R . .
H6B H 1.0533 0.0852 0.8298 0.058 Uiso 1 1 calc R . .
C7 C 0.9395(6) 0.1087(4) 0.7336(4) 0.0375(13) Uani 1 1 d . . .
H7A H 0.9712 0.1073 0.6871 0.045 Uiso 1 1 calc R . .
H7B H 0.9666 0.1784 0.7550 0.045 Uiso 1 1 calc R . .
C8 C 0.7648(6) 0.0206(4) 0.7984(3) 0.0332(12) Uani 1 1 d . . .
C9 C 0.8091(9) 0.1033(5) 0.8605(3) 0.0439(17) Uani 1 1 d . . .
H9A H 0.7420 0.1396 0.8574 0.066 Uiso 1 1 calc R . .
H9B H 0.9002 0.1490 0.8577 0.066 Uiso 1 1 calc R . .
H9C H 0.8133 0.0742 0.9059 0.066 Uiso 1 1 calc R . .
C10 C 0.6169(8) -0.0468(5) 0.8002(4) 0.0453(16) Uani 1 1 d . . .
H10A H 0.5536 -0.0074 0.7950 0.068 Uiso 1 1 calc R . .
H10B H 0.6151 -0.0754 0.8459 0.068 Uiso 1 1 calc R . .
H10C H 0.5881 -0.1002 0.7608 0.068 Uiso 1 1 calc R . .
C11 C 1.2002(7) 0.7864(4) 0.6535(3) 0.0341(13) Uani 1 1 d . . .
H11A H 1.0986 0.7590 0.6395 0.041 Uiso 1 1 calc R . .
H11B H 1.2200 0.8120 0.7047 0.041 Uiso 1 1 calc R . .
C12 C 1.2474(5) 0.8744(4) 0.6121(3) 0.0244(10) Uani 1 1 d . . .
C13 C 1.2782(6) 0.9734(4) 0.6589(3) 0.0353(13) Uani 1 1 d . . .
C14 C 1.2775(7) 1.0519(4) 0.6099(4) 0.0404(14) Uani 1 1 d . . .
H14A H 1.3683 1.1043 0.6173 0.048 Uiso 1 1 calc R . .
H14B H 1.2054 1.0826 0.6162 0.048 Uiso 1 1 calc R . .
C15 C 1.2446(6) 0.9914(4) 0.5356(3) 0.0325(12) Uani 1 1 d . . .
H15 H 1.2073 1.0236 0.4954 0.039 Uiso 1 1 calc R . .
C16 C 1.3763(6) 0.9659(4) 0.5256(3) 0.0351(13) Uani 1 1 d . . .
H16A H 1.4590 1.0256 0.5365 0.042 Uiso 1 1 calc R . .
H16B H 1.3680 0.9360 0.4763 0.042 Uiso 1 1 calc R . .
C17 C 1.3829(6) 0.8894(4) 0.5811(3) 0.0298(11) Uani 1 1 d . . .
H17A H 1.3847 0.8262 0.5575 0.036 Uiso 1 1 calc R . .
H17B H 1.4654 0.9162 0.6192 0.036 Uiso 1 1 calc R . .
C18 C 1.1449(6) 0.8901(4) 0.5477(3) 0.0281(11) Uani 1 1 d . . .
C19 C 1.0112(6) 0.8957(5) 0.5690(4) 0.0412(14) Uani 1 1 d . . .
H19A H 0.9598 0.8311 0.5822 0.062 Uiso 1 1 calc R . .
H19B H 0.9553 0.9134 0.5286 0.062 Uiso 1 1 calc R . .
H19C H 1.0325 0.9462 0.6099 0.062 Uiso 1 1 calc R . .
C20 C 1.1093(7) 0.8096(5) 0.4855(3) 0.0406(15) Uani 1 1 d . . .
H20A H 1.0568 0.8280 0.4441 0.061 Uiso 1 1 calc R . .
H20B H 1.0537 0.7466 0.4992 0.061 Uiso 1 1 calc R . .
H20C H 1.1944 0.8023 0.4731 0.061 Uiso 1 1 calc R . .
C21 C 0.7243(6) 0.1612(4) 0.2996(3) 0.0324(12) Uani 1 1 d . . .
H21A H 0.6384 0.1413 0.3197 0.039 Uiso 1 1 calc R . .
H21B H 0.7139 0.1094 0.2604 0.039 Uiso 1 1 calc R . .
C22 C 0.8407(6) 0.1567(4) 0.3579(3) 0.0249(11) Uani 1 1 d . . .
C23 C 0.9375(6) 0.1083(4) 0.3313(3) 0.0293(11) Uani 1 1 d . . .
C24 C 1.0138(6) 0.0767(5) 0.3967(3) 0.0363(13) Uani 1 1 d . . .
H24A H 1.1143 0.1113 0.4043 0.044 Uiso 1 1 calc R . .
H24B H 0.9967 0.0041 0.3923 0.044 Uiso 1 1 calc R . .
C25 C 0.9484(6) 0.1094(4) 0.4570(3) 0.0331(12) Uani 1 1 d . . .
H25 H 0.9574 0.0751 0.5012 0.040 Uiso 1 1 calc R . .
C26 C 1.0080(7) 0.2233(4) 0.4694(3) 0.0374(13) Uani 1 1 d . . .
H26A H 1.1097 0.2457 0.4746 0.045 Uiso 1 1 calc R . .
H26B H 0.9822 0.2495 0.5126 0.045 Uiso 1 1 calc R . .
C27 C 0.9405(6) 0.2565(4) 0.4008(3) 0.0299(11) Uani 1 1 d . . .
H27A H 1.0110 0.2908 0.3730 0.036 Uiso 1 1 calc R . .
H27B H 0.8887 0.3015 0.4128 0.036 Uiso 1 1 calc R . .
C28 C 0.7989(6) 0.0914(4) 0.4194(3) 0.0272(11) Uani 1 1 d . . .
C29 C 0.7190(7) -0.0173(4) 0.3929(3) 0.0367(13) Uani 1 1 d . . .
H29A H 0.6264 -0.0225 0.3680 0.055 Uiso 1 1 calc R . .
H29B H 0.7119 -0.0565 0.4337 0.055 Uiso 1 1 calc R . .
H29C H 0.7676 -0.0425 0.3598 0.055 Uiso 1 1 calc R . .
C30 C 0.7128(7) 0.1300(5) 0.4657(3) 0.0413(14) Uani 1 1 d . . .
H30A H 0.7082 0.0960 0.5091 0.062 Uiso 1 1 calc R . .
H30B H 0.6194 0.1169 0.4386 0.062 Uiso 1 1 calc R . .
H30C H 0.7558 0.2015 0.4788 0.062 Uiso 1 1 calc R . .
C31 C 1.0981(6) 0.6613(4) -0.0007(3) 0.0270(11) Uani 1 1 d . . .
H31A H 1.1034 0.6155 -0.0404 0.032 Uiso 1 1 calc R . .
H31B H 1.0001 0.6442 0.0043 0.032 Uiso 1 1 calc R . .
C32 C 1.1428(6) 0.7645(4) -0.0217(3) 0.0297(12) Uani 1 1 d . . .
C33 C 1.0872(7) 0.8393(4) 0.0158(3) 0.0385(14) Uani 1 1 d . . .
C34 C 1.1104(9) 0.9291(5) -0.0273(4) 0.0523(18) Uani 1 1 d . . .
H34A H 1.1807 0.9886 0.0003 0.063 Uiso 1 1 calc R . .
H34B H 1.0237 0.9443 -0.0423 0.063 Uiso 1 1 calc R . .
C35 C 1.1620(7) 0.8921(4) -0.0923(3) 0.0392(14) Uani 1 1 d . . .
H35 H 1.1468 0.9259 -0.1361 0.047 Uiso 1 1 calc R . .
C36 C 1.3110(8) 0.8991(6) -0.0662(5) 0.061(2) Uani 1 1 d . . .
H36A H 1.3637 0.9647 -0.0395 0.073 Uiso 1 1 calc R . .
H36B H 1.3562 0.8877 -0.1066 0.073 Uiso 1 1 calc R . .
C37 C 1.2989(7) 0.8156(5) -0.0166(4) 0.0504(17) Uani 1 1 d . . .
H37A H 1.3431 0.8434 0.0332 0.061 Uiso 1 1 calc R . .
H37B H 1.3435 0.7680 -0.0329 0.061 Uiso 1 1 calc R . .
C38 C 1.0867(7) 0.7799(4) -0.1013(3) 0.0335(13) Uani 1 1 d . . .
C39 C 0.9282(7) 0.7475(5) -0.1186(4) 0.0467(16) Uani 1 1 d . . .
H39A H 0.8909 0.6754 -0.1188 0.070 Uiso 1 1 calc R . .
H39B H 0.8987 0.7662 -0.1658 0.070 Uiso 1 1 calc R . .
H39C H 0.8941 0.7802 -0.0823 0.070 Uiso 1 1 calc R . .
C40 C 1.1311(10) 0.7228(6) -0.1578(4) 0.058(2) Uani 1 1 d . . .
H40A H 1.1051 0.7430 -0.2050 0.087 Uiso 1 1 calc R . .
H40B H 1.0856 0.6515 -0.1579 0.087 Uiso 1 1 calc R . .
H40C H 1.2314 0.7372 -0.1470 0.087 Uiso 1 1 calc R . .
C41 C 1.2553(6) 0.4257(4) 0.6141(3) 0.0259(11) Uani 1 1 d . . .
H41 H 1.2519 0.4780 0.5856 0.031 Uiso 1 1 calc R . .
C42 C 1.2073(6) 0.3143(4) 0.6864(3) 0.0271(11) Uani 1 1 d . . .
H42 H 1.1620 0.2732 0.7188 0.033 Uiso 1 1 calc R . .
C43 C 1.3239(6) 0.3101(4) 0.6641(3) 0.0251(10) Uani 1 1 d . . .
H43 H 1.3750 0.2666 0.6778 0.030 Uiso 1 1 calc R . .
C44 C 1.1487(6) 0.2946(4) 0.2155(3) 0.0234(11) Uani 1 1 d . . .
H44 H 1.0671 0.2471 0.2240 0.028 Uiso 1 1 calc R . .
C45 C 1.2889(6) 0.4242(4) 0.1851(3) 0.0304(12) Uani 1 1 d . . .
H45 H 1.3234 0.4858 0.1666 0.036 Uiso 1 1 calc R . .
C46 C 1.3663(6) 0.3718(4) 0.2151(3) 0.0299(12) Uani 1 1 d . . .
H46 H 1.4640 0.3895 0.2223 0.036 Uiso 1 1 calc R . .
C47 C 1.4680(5) 0.4031(4) 0.5781(3) 0.0253(10) Uani 1 1 d . . .
H47A H 1.5430 0.3807 0.6029 0.030 Uiso 1 1 calc R . .
H47B H 1.5049 0.4758 0.5770 0.030 Uiso 1 1 calc R . .
C48 C 1.4222(5) 0.3528(4) 0.5023(3) 0.0237(10) Uani 1 1 d . . .
C49 C 1.4292(5) 0.2587(4) 0.4850(3) 0.0240(10) Uani 1 1 d . . .
H49 H 1.4593 0.2229 0.5214 0.029 Uiso 1 1 calc R . .
C50 C 1.3920(6) 0.2168(4) 0.4140(3) 0.0238(12) Uani 1 1 d . . .
H50 H 1.3963 0.1521 0.4026 0.029 Uiso 1 1 calc R . .
C51 C 1.3489(5) 0.2671(4) 0.3598(3) 0.0233(10) Uani 1 1 d . . .
C52 C 1.3388(6) 0.3608(4) 0.3778(3) 0.0270(11) Uani 1 1 d . . .
H52 H 1.3071 0.3961 0.3416 0.032 Uiso 1 1 calc R . .
C53 C 1.3752(6) 0.4022(4) 0.4485(3) 0.0278(11) Uani 1 1 d . . .
H53 H 1.3677 0.4659 0.4601 0.033 Uiso 1 1 calc R . .
C54 C 1.3157(6) 0.2212(4) 0.2828(3) 0.0274(11) Uani 1 1 d . . .
H54A H 1.3972 0.2062 0.2704 0.033 Uiso 1 1 calc R . .
H54B H 1.2391 0.1579 0.2776 0.033 Uiso 1 1 calc R . .
C55 C 0.7327(6) 0.4986(4) 0.7357(3) 0.0248(10) Uani 1 1 d . . .
H55 H 0.7217 0.4445 0.7638 0.030 Uiso 1 1 calc R . .
C56 C 0.8112(6) 0.6092(4) 0.6661(3) 0.0284(12) Uani 1 1 d . . .
H56 H 0.8676 0.6473 0.6361 0.034 Uiso 1 1 calc R . .
C57 C 0.6946(6) 0.6234(4) 0.6831(3) 0.0268(11) Uani 1 1 d . . .
H57 H 0.6549 0.6723 0.6673 0.032 Uiso 1 1 calc R . .
C58 C 0.8274(6) 0.6120(4) 1.1297(3) 0.0246(11) Uani 1 1 d . . .
H58 H 0.9130 0.6587 1.1253 0.030 Uiso 1 1 calc R . .
C59 C 0.6746(6) 0.4810(5) 1.1511(3) 0.0319(12) Uani 1 1 d . . .
H59 H 0.6326 0.4175 1.1654 0.038 Uiso 1 1 calc R . .
C60 C 0.6057(6) 0.5412(4) 1.1219(3) 0.0314(12) Uani 1 1 d . . .
H60 H 0.5086 0.5282 1.1121 0.038 Uiso 1 1 calc R . .
C61 C 0.5248(5) 0.5431(4) 0.7620(3) 0.0261(11) Uani 1 1 d . . .
H61A H 0.4695 0.4721 0.7579 0.031 Uiso 1 1 calc R . .
H61B H 0.4664 0.5788 0.7365 0.031 Uiso 1 1 calc R . .
C62 C 0.5656(5) 0.5838(4) 0.8400(3) 0.0240(10) Uani 1 1 d . . .
C63 C 0.5591(6) 0.6762(4) 0.8624(3) 0.0249(11) Uani 1 1 d . . .
H63 H 0.5309 0.7156 0.8282 0.030 Uiso 1 1 calc R . .
C64 C 0.5939(6) 0.7117(4) 0.9347(3) 0.0267(12) Uani 1 1 d . . .
H64 H 0.5860 0.7742 0.9496 0.032 Uiso 1 1 calc R . .
C65 C 0.6399(6) 0.6569(4) 0.9854(3) 0.0238(10) Uani 1 1 d . . .
C66 C 0.6475(6) 0.5638(4) 0.9622(3) 0.0254(11) Uani 1 1 d . . .
H66 H 0.6787 0.5249 0.9958 0.031 Uiso 1 1 calc R . .
C67 C 0.6096(5) 0.5288(4) 0.8906(3) 0.0259(11) Uani 1 1 d . . .
H67 H 0.6139 0.4652 0.8756 0.031 Uiso 1 1 calc R . .
C68 C 0.6761(6) 0.6974(4) 1.0635(3) 0.0285(11) Uani 1 1 d . . .
H68A H 0.7582 0.7574 1.0709 0.034 Uiso 1 1 calc R . .
H68B H 0.5986 0.7170 1.0772 0.034 Uiso 1 1 calc R . .
C69 C 1.0400(6) 0.3909(4) 0.8451(3) 0.0263(11) Uani 1 1 d . . .
H69 H 0.9533 0.3401 0.8371 0.032 Uiso 1 1 calc R . .
C70 C 1.2123(6) 0.5136(4) 0.8302(3) 0.0268(11) Uani 1 1 d . . .
H70 H 1.2692 0.5661 0.8091 0.032 Uiso 1 1 calc R . .
C71 C 1.2465(6) 0.4863(4) 0.8962(3) 0.0315(12) Uani 1 1 d . . .
H71 H 1.3302 0.5151 0.9293 0.038 Uiso 1 1 calc R . .
C72 C 1.7547(6) 0.2642(4) 1.0604(3) 0.0268(11) Uani 1 1 d . . .
H72 H 1.7351 0.2259 1.0991 0.032 Uiso 1 1 calc R . .
C73 C 1.8444(6) 0.3805(4) 0.9993(3) 0.0250(10) Uani 1 1 d . . .
H73 H 1.9024 0.4409 0.9872 0.030 Uiso 1 1 calc R . .
C74 C 1.7428(6) 0.3128(4) 0.9532(3) 0.0265(11) Uani 1 1 d . . .
H74 H 1.7158 0.3163 0.9036 0.032 Uiso 1 1 calc R . .
C75 C 1.1335(6) 0.3452(5) 0.9642(3) 0.0339(13) Uani 1 1 d . . .
H75A H 1.0403 0.2966 0.9603 0.041 Uiso 1 1 calc R . .
H75B H 1.1549 0.3873 1.0103 0.041 Uiso 1 1 calc R . .
C76 C 1.2365(6) 0.2910(4) 0.9633(3) 0.0275(11) Uani 1 1 d . . .
C77 C 1.2744(7) 0.2614(5) 0.9014(3) 0.0410(15) Uani 1 1 d . . .
H77 H 1.2311 0.2742 0.8568 0.049 Uiso 1 1 calc R . .
C78 C 1.3715(7) 0.2145(6) 0.9018(3) 0.0391(16) Uani 1 1 d . . .
H78 H 1.3947 0.1952 0.8581 0.047 Uiso 1 1 calc R . .
C79 C 1.4368(6) 0.1950(4) 0.9670(3) 0.0277(12) Uani 1 1 d . . .
C80 C 1.3964(6) 0.2207(4) 1.0294(3) 0.0342(13) Uani 1 1 d . . .
H80 H 1.4373 0.2059 1.0739 0.041 Uiso 1 1 calc R . .
C81 C 1.2972(6) 0.2678(4) 1.0277(3) 0.0320(12) Uani 1 1 d . . .
H81 H 1.2703 0.2845 1.0710 0.038 Uiso 1 1 calc R . .
C82 C 1.5556(6) 0.1548(4) 0.9703(3) 0.0328(13) Uani 1 1 d . . .
H82A H 1.5477 0.1045 1.0048 0.039 Uiso 1 1 calc R . .
H82B H 1.5542 0.1226 0.9227 0.039 Uiso 1 1 calc R . .
C83 C 0.9429(5) 0.5213(4) 0.5151(3) 0.0229(10) Uani 1 1 d . . .
H83 H 1.0279 0.5737 0.5216 0.027 Uiso 1 1 calc R . .
C84 C 0.7779(5) 0.3935(4) 0.5307(3) 0.0239(10) Uani 1 1 d . . .
H84 H 0.7251 0.3388 0.5516 0.029 Uiso 1 1 calc R . .
C85 C 0.7366(5) 0.4235(4) 0.4668(3) 0.0250(11) Uani 1 1 d . . .
H85 H 0.6518 0.3937 0.4347 0.030 Uiso 1 1 calc R . .
C86 C 0.1941(6) 0.6278(4) 0.2846(3) 0.0267(11) Uani 1 1 d . . .
H86 H 0.2161 0.6653 0.2457 0.032 Uiso 1 1 calc R . .
C87 C 0.0960(6) 0.5137(4) 0.3469(3) 0.0267(11) Uani 1 1 d . . .
H87 H 0.0354 0.4546 0.3593 0.032 Uiso 1 1 calc R . .
H88 H 0.2191 0.5806 0.4435 0.032 Uiso 1 1 d R . .
C89 C 0.8379(6) 0.5649(4) 0.3981(3) 0.0254(11) Uani 1 1 d . . .
H89A H 0.8244 0.5228 0.3527 0.030 Uiso 1 1 calc R . .
H89B H 0.9278 0.6179 0.4033 0.030 Uiso 1 1 calc R . .
C90 C 0.7234(6) 0.6120(4) 0.3944(3) 0.0255(11) Uani 1 1 d . . .
C91 C 0.6898(7) 0.6484(5) 0.4549(3) 0.0415(15) Uani 1 1 d . . .
H91 H 0.7384 0.6442 0.5007 0.050 Uiso 1 1 calc R . .
C92 C 0.5838(8) 0.6918(6) 0.4495(4) 0.0390(17) Uani 1 1 d . . .
H92 H 0.5626 0.7179 0.4917 0.047 Uiso 1 1 calc R . .
C93 C 0.5113(6) 0.6971(4) 0.3845(3) 0.0325(12) Uani 1 1 d . . .
C94 C 0.5499(8) 0.6644(6) 0.3236(4) 0.054(2) Uani 1 1 d . . .
H94 H 0.5044 0.6715 0.2778 0.064 Uiso 1 1 calc R . .
C95 C 0.6546(8) 0.6213(6) 0.3288(4) 0.0491(18) Uani 1 1 d . . .
H95 H 0.6786 0.5981 0.2865 0.059 Uiso 1 1 calc R . .
C96 C 0.3908(6) 0.7358(4) 0.3775(3) 0.0341(13) Uani 1 1 d . . .
H96A H 0.3883 0.7682 0.4244 0.041 Uiso 1 1 calc R . .
H96B H 0.4018 0.7863 0.3431 0.041 Uiso 1 1 calc R . .
C99 C 0.0925(13) 0.8893(9) 0.2408(6) 0.092(3) Uani 1 1 d U . .
H99A H 0.0767 0.9468 0.2180 0.111 Uiso 1 1 calc R . .
H99B H 0.1175 0.8483 0.2049 0.111 Uiso 1 1 calc R . .
H10D H 0.8541 0.0239 0.1435 0.111 Uiso 1 1 d R . .
H10E H 0.9150 -0.0485 0.1015 0.111 Uiso 1 1 d R . .
Cd1 Cd 0.99726(3) 0.45381(2) 0.679140(17) 0.02139(10) Uani 1 1 d . . .
Cd2 Cd 0.97565(3) 0.44347(2) 0.172906(17) 0.02176(10) Uani 1 1 d . . .
Cl1 Cl 0.2314(3) 0.93299(19) 0.31374(13) 0.0790(6) Uani 1 1 d U . .
Cl2 Cl -0.0592(4) 0.8195(3) 0.2659(2) 0.1340(14) Uani 1 1 d U . .
N1 N 1.1649(5) 0.3873(3) 0.6549(2) 0.0257(9) Uani 1 1 d . . .
N2 N 1.3532(4) 0.3806(3) 0.6183(2) 0.0212(8) Uani 1 1 d . . .
N3 N 1.1512(5) 0.3751(3) 0.1850(2) 0.0240(9) Uani 1 1 d . . .
N4 N 1.2766(5) 0.2874(3) 0.2336(2) 0.0245(9) Uani 1 1 d . . .
N5 N 0.8340(5) 0.5296(3) 0.6999(2) 0.0261(10) Uani 1 1 d . . .
N6 N 0.6461(4) 0.5533(3) 0.7275(2) 0.0221(8) Uani 1 1 d . . .
N7 N 0.8141(5) 0.5260(3) 1.1568(2) 0.0259(9) Uani 1 1 d . . .
N8 N 0.7045(5) 0.6240(3) 1.1096(2) 0.0261(9) Uani 1 1 d . . .
N9 N 1.0822(4) 0.4532(3) 0.7985(2) 0.0228(9) Uani 1 1 d . . .
N10 N 1.1339(5) 0.4077(3) 0.9052(2) 0.0257(9) Uani 1 1 d . . .
N11 N 1.8520(5) 0.3495(3) 1.0667(2) 0.0234(9) Uani 1 1 d . . .
N12 N 1.6856(5) 0.2367(3) 0.9930(2) 0.0254(9) Uani 1 1 d . . .
N13 N 0.9087(4) 0.4548(3) 0.5606(2) 0.0231(9) Uani 1 1 d . . .
N14 N 0.8407(4) 0.5044(3) 0.4581(2) 0.0229(9) Uani 1 1 d . . .
N15 N 0.0945(5) 0.5424(3) 0.2784(2) 0.0258(9) Uani 1 1 d . . .
N16 N 0.2610(5) 0.6555(3) 0.3528(2) 0.0260(9) Uani 1 1 d . . .
O1 O 0.8516(4) 0.2877(3) 0.6798(2) 0.0339(9) Uani 1 1 d . . .
O2 O 0.6044(4) 0.2542(3) 0.6527(2) 0.0349(9) Uani 1 1 d . . .
O3 O 0.7169(5) 0.2673(3) 0.7752(2) 0.0322(10) Uani 1 1 d . . .
O4 O 0.7237(5) -0.0594(3) 0.6152(3) 0.0479(11) Uani 1 1 d . . .
O5 O 1.1770(4) 0.6098(3) 0.6831(2) 0.0349(9) Uani 1 1 d . . .
O6 O 1.2521(5) 0.6529(3) 0.5712(2) 0.0316(9) Uani 1 1 d . . .
O7 O 1.4084(4) 0.7191(3) 0.6838(2) 0.0368(9) Uani 1 1 d . . .
O8 O 1.3001(6) 0.9869(4) 0.7236(2) 0.0529(12) Uani 1 1 d . . .
O9 O 0.8625(4) 0.3053(3) 0.23428(19) 0.0289(8) Uani 1 1 d . . .
O10 O 0.7208(5) 0.3448(3) 0.3137(2) 0.0428(10) Uani 1 1 d . . .
O11 O 0.6133(4) 0.2432(3) 0.2013(2) 0.0319(8) Uani 1 1 d . . .
O12 O 0.9530(5) 0.0948(3) 0.2697(2) 0.0423(10) Uani 1 1 d . . .
O13 O 1.1049(4) 0.5426(3) 0.0951(2) 0.0342(9) Uani 1 1 d . . .
O14 O 1.2070(5) 0.7182(3) 0.1351(2) 0.0463(11) Uani 1 1 d . . .
O15 O 1.3232(5) 0.6317(4) 0.0642(3) 0.0503(12) Uani 1 1 d . . .
O16 O 1.0275(6) 0.8265(4) 0.0653(2) 0.0478(12) Uani 1 1 d . . .
S1 S 0.71786(12) 0.23992(8) 0.70126(6) 0.0213(2) Uani 1 1 d . . .
S2 S 1.26692(13) 0.68453(9) 0.64655(7) 0.0239(3) Uani 1 1 d . . .
S3 S 0.73113(14) 0.27349(10) 0.25974(7) 0.0243(3) Uani 1 1 d . . .
S4 S 1.19338(15) 0.63824(10) 0.08037(7) 0.0288(3) Uani 1 1 d . . .
O1W O 0.294(2) 1.0512(16) 0.1402(12) 0.165(6) Uani 0.613(12) 1 d PDU A 1
C97 C 0.4912(12) 0.8963(10) 0.1878(9) 0.087(4) Uani 0.613(12) 1 d PDU A 1
C98 C 0.6286(11) 0.8807(7) 0.2026(5) 0.054(3) Uani 0.613(12) 1 d PDU A 1
O17 O 0.4920(17) 0.9879(10) 0.1556(9) 0.103(4) Uani 0.613(12) 1 d PDU A 1
O1'W O 0.442(2) 0.8386(15) 0.2190(10) 0.087(5) Uani 0.387(12) 1 d PU A 2
C97' C 0.341(4) 1.026(4) 0.1910(16) 0.143(6) Uani 0.387(12) 1 d PDU A 2
C98' C 0.206(3) 1.007(4) 0.140(3) 0.151(8) Uani 0.387(12) 1 d PDU A 2
O17' O 0.439(2) 0.9931(17) 0.1560(14) 0.080(5) Uani 0.387(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 110.5(6) . .
Cl4 C100 H10D 109.2 . .
Cl3 C100 H10D 109.9 . .
Cl4 C100 H10E 108.0 . .
Cl3 C100 H10E 108.9 . .
H10D C100 H10E 110.3 . .
C87 C88 N16 106.1(4) . .
C87 C88 H88 126.4 . .
N16 C88 H88 127.5 . .
C2 C1 S1 122.5(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 121.6(5) . .
C1 C2 C7 118.9(5) . .
C8 C2 C7 102.1(5) . .
C1 C2 C3 109.8(5) . .
C8 C2 C3 100.4(4) . .
C7 C2 C3 100.6(5) . .
O4 C3 C4 128.1(6) . .
O4 C3 C2 125.3(6) . .
C4 C3 C2 106.5(5) . .
C3 C4 C5 102.4(5) . .
C3 C4 H4A 111.3 . .
C5 C4 H4A 111.3 . .
C3 C4 H4B 111.3 . .
C5 C4 H4B 111.3 . .
H4A C4 H4B 109.2 . .
C6 C5 C4 105.9(6) . .
C6 C5 C8 103.6(5) . .
C4 C5 C8 101.6(5) . .
C6 C5 H5 114.8 . .
C4 C5 H5 114.7 . .
C8 C5 H5 114.8 . .
C5 C6 C7 104.2(5) . .
C5 C6 H6A 110.9 . .
C7 C6 H6A 110.9 . .
C5 C6 H6B 110.9 . .
C7 C6 H6B 110.9 . .
H6A C6 H6B 108.9 . .
C6 C7 C2 103.1(5) . .
C6 C7 H7A 111.1 . .
C2 C7 H7A 111.1 . .
C6 C7 H7B 111.1 . .
C2 C7 H7B 111.1 . .
H7A C7 H7B 109.1 . .
C9 C8 C2 114.4(5) . .
C9 C8 C10 109.0(5) . .
C2 C8 C10 112.6(5) . .
C9 C8 C5 110.6(5) . .
C2 C8 C5 94.7(5) . .
C10 C8 C5 115.0(5) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
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 120.6(4) . .
C12 C11 H11A 107.2 . .
S2 C11 H11A 107.2 . .
C12 C11 H11B 107.2 . .
S2 C11 H11B 107.2 . .
H11A C11 H11B 106.8 . .
C11 C12 C13 111.7(5) . .
C11 C12 C17 118.2(4) . .
C13 C12 C17 102.7(4) . .
C11 C12 C18 119.2(5) . .
C13 C12 C18 99.3(4) . .
C17 C12 C18 103.0(4) . .
O8 C13 C14 125.2(6) . .
O8 C13 C12 127.1(6) . .
C14 C13 C12 107.7(5) . .
C13 C14 C15 101.5(4) . .
C13 C14 H14A 111.5 . .
C15 C14 H14A 111.5 . .
C13 C14 H14B 111.4 . .
C15 C14 H14B 111.5 . .
H14A C14 H14B 109.3 . .
C18 C15 C16 102.9(4) . .
C18 C15 C14 102.9(5) . .
C16 C15 C14 106.7(5) . .
C18 C15 H15 114.4 . .
C16 C15 H15 114.4 . .
C14 C15 H15 114.4 . .
C15 C16 C17 102.7(4) . .
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 103.5(4) . .
C12 C17 H17A 111.1 . .
C16 C17 H17A 111.1 . .
C12 C17 H17B 111.1 . .
C16 C17 H17B 111.1 . .
H17A C17 H17B 109.0 . .
C20 C18 C19 108.5(5) . .
C20 C18 C15 114.7(5) . .
C19 C18 C15 114.3(5) . .
C20 C18 C12 112.6(5) . .
C19 C18 C12 112.5(5) . .
C15 C18 C12 93.8(4) . .
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 121.1(4) . .
C22 C21 H21A 107.1 . .
S3 C21 H21A 107.1 . .
C22 C21 H21B 107.1 . .
S3 C21 H21B 107.1 . .
H21A C21 H21B 106.8 . .
C23 C22 C21 113.7(5) . .
C23 C22 C28 99.5(4) . .
C21 C22 C28 117.0(4) . .
C23 C22 C27 103.4(4) . .
C21 C22 C27 118.6(4) . .
C28 C22 C27 102.0(4) . .
O12 C23 C22 127.7(5) . .
O12 C23 C24 125.3(6) . .
C22 C23 C24 107.0(5) . .
C23 C24 C25 101.4(5) . .
C23 C24 H24A 111.5 . .
C25 C24 H24A 111.5 . .
C23 C24 H24B 111.5 . .
C25 C24 H24B 111.5 . .
H24A C24 H24B 109.3 . .
C28 C25 C24 102.3(4) . .
C28 C25 C26 103.1(5) . .
C24 C25 C26 106.3(5) . .
C28 C25 H25 114.6 . .
C24 C25 H25 114.6 . .
C26 C25 H25 114.6 . .
C25 C26 C27 103.1(4) . .
C25 C26 H26A 111.1 . .
C27 C26 H26A 111.1 . .
C25 C26 H26B 111.1 . .
C27 C26 H26B 111.1 . .
H26A C26 H26B 109.1 . .
C26 C27 C22 104.0(4) . .
C26 C27 H27A 111.0 . .
C22 C27 H27A 110.9 . .
C26 C27 H27B 111.0 . .
C22 C27 H27B 111.0 . .
H27A C27 H27B 109.0 . .
C29 C28 C30 107.5(5) . .
C29 C28 C25 114.2(5) . .
C30 C28 C25 113.5(5) . .
C29 C28 C22 113.5(4) . .
C30 C28 C22 113.4(4) . .
C25 C28 C22 94.5(4) . .
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 108.1 . .
S4 C31 H31A 108.1 . .
C32 C31 H31B 108.1 . .
S4 C31 H31B 108.1 . .
H31A C31 H31B 107.3 . .
C31 C32 C37 117.2(5) . .
C31 C32 C33 115.6(5) . .
C37 C32 C33 106.7(5) . .
C31 C32 C38 117.2(5) . .
C37 C32 C38 100.8(5) . .
C33 C32 C38 96.6(5) . .
O16 C33 C34 126.2(6) . .
O16 C33 C32 126.8(6) . .
C34 C33 C32 106.7(5) . .
C33 C34 C35 101.6(5) . .
C33 C34 H34A 111.5 . .
C35 C34 H34A 111.5 . .
C33 C34 H34B 111.5 . .
C35 C34 H34B 111.5 . .
H34A C34 H34B 109.3 . .
C36 C35 C38 103.1(5) . .
C36 C35 C34 106.4(6) . .
C38 C35 C34 102.7(5) . .
C36 C35 H35 114.4 . .
C38 C35 H35 114.4 . .
C34 C35 H35 114.4 . .
C35 C36 C37 103.1(5) . .
C35 C36 H36A 111.1 . .
C37 C36 H36A 111.1 . .
C35 C36 H36B 111.1 . .
C37 C36 H36B 111.1 . .
H36A C36 H36B 109.1 . .
C36 C37 C32 105.3(6) . .
C36 C37 H37A 110.7 . .
C32 C37 H37A 110.7 . .
C36 C37 H37B 110.7 . .
C32 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C40 C38 C35 113.6(5) . .
C40 C38 C39 106.3(6) . .
C35 C38 C39 116.4(5) . .
C40 C38 C32 113.6(5) . .
C35 C38 C32 94.6(4) . .
C39 C38 C32 112.4(5) . .
C38 C39 H39A 109.5 . .
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 110.8(5) . .
N1 C41 H41 124.6 . .
N2 C41 H41 124.6 . .
C43 C42 N1 109.5(5) . .
C43 C42 H42 125.3 . .
N1 C42 H42 125.3 . .
C42 C43 N2 106.2(5) . .
C42 C43 H43 126.9 . .
N2 C43 H43 126.9 . .
N3 C44 N4 111.6(5) . .
N3 C44 H44 124.2 . .
N4 C44 H44 124.2 . .
C46 C45 N3 109.9(5) . .
C46 C45 H45 125.1 . .
N3 C45 H45 125.1 . .
C45 C46 N4 106.5(5) . .
C45 C46 H46 126.8 . .
N4 C46 H46 126.7 . .
N2 C47 C48 111.5(4) . .
N2 C47 H47A 109.3 . .
C48 C47 H47A 109.3 . .
N2 C47 H47B 109.3 . .
C48 C47 H47B 109.3 . .
H47A C47 H47B 108.0 . .
C53 C48 C49 118.9(5) . .
C53 C48 C47 119.5(5) . .
C49 C48 C47 121.6(5) . .
C48 C49 C50 119.8(5) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C51 C50 C49 121.5(5) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C52 118.5(5) . .
C50 C51 C54 120.0(5) . .
C52 C51 C54 121.5(5) . .
C53 C52 C51 120.0(5) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C48 C53 C52 121.3(5) . .
C48 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
N4 C54 C51 111.6(4) . .
N4 C54 H54A 109.3 . .
C51 C54 H54A 109.3 . .
N4 C54 H54B 109.3 . .
C51 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
N5 C55 N6 111.6(4) . .
N5 C55 H55 124.2 . .
N6 C55 H55 124.2 . .
C57 C56 N5 108.8(5) . .
C57 C56 H56 125.6 . .
N5 C56 H56 125.6 . .
C56 C57 N6 106.6(5) . .
C56 C57 H57 126.7 . .
N6 C57 H57 126.7 . .
N7 C58 N8 110.9(5) . .
N7 C58 H58 124.6 . .
N8 C58 H58 124.5 . .
C60 C59 N7 109.6(5) . .
C60 C59 H59 125.2 . .
N7 C59 H59 125.2 . .
C59 C60 N8 105.9(5) . .
C59 C60 H60 127.1 . .
N8 C60 H60 127.1 . .
N6 C61 C62 112.0(4) . .
N6 C61 H61A 109.2 . .
C62 C61 H61A 109.2 . .
N6 C61 H61B 109.2 . .
C62 C61 H61B 109.2 . .
H61A C61 H61B 107.9 . .
C67 C62 C63 118.7(5) . .
C67 C62 C61 120.3(5) . .
C63 C62 C61 121.0(5) . .
C62 C63 C64 120.4(5) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C65 C64 C63 120.8(5) . .
C65 C64 H64 119.6 . .
C63 C64 H64 119.6 . .
C64 C65 C66 118.4(5) . .
C64 C65 C68 119.5(5) . .
C66 C65 C68 122.0(5) . .
C67 C66 C65 120.0(5) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C66 C67 C62 121.7(5) . .
C66 C67 H67 119.2 . .
C62 C67 H67 119.2 . .
N8 C68 C65 111.6(4) . .
N8 C68 H68A 109.3 . .
C65 C68 H68A 109.3 . .
N8 C68 H68B 109.3 . .
C65 C68 H68B 109.3 . .
H68A C68 H68B 108.0 . .
N9 C69 N10 112.0(5) . .
N9 C69 H69 124.0 . .
N10 C69 H69 124.0 . .
C71 C70 N9 109.4(5) . .
C71 C70 H70 125.3 . .
N9 C70 H70 125.3 . .
C70 C71 N10 105.9(5) . .
C70 C71 H71 127.1 . .
N10 C71 H71 127.1 . .
N11 C72 N12 112.4(5) . .
N11 C72 H72 123.8 . .
N12 C72 H72 123.8 . .
C74 C73 N11 110.1(5) . .
C74 C73 H73 125.0 . .
N11 C73 H73 125.0 . .
C73 C74 N12 105.9(5) . .
C73 C74 H74 127.1 . .
N12 C74 H74 127.1 . .
N10 C75 C76 111.7(5) . .
N10 C75 H75A 109.3 . .
C76 C75 H75A 109.3 . .
N10 C75 H75B 109.3 . .
C76 C75 H75B 109.3 . .
H75A C75 H75B 107.9 . .
C77 C76 C81 117.6(5) . .
C77 C76 C75 123.3(5) . .
C81 C76 C75 119.0(5) . .
C78 C77 C76 122.5(6) . .
C78 C77 H77 118.7 . .
C76 C77 H77 118.7 . .
C77 C78 C79 119.7(6) . .
C77 C78 H78 120.1 . .
C79 C78 H78 120.1 . .
C80 C79 C78 118.5(6) . .
C80 C79 C82 120.2(5) . .
C78 C79 C82 121.1(6) . .
C79 C80 C81 120.8(5) . .
C79 C80 H80 119.6 . .
C81 C80 H80 119.6 . .
C80 C81 C76 120.7(5) . .
C80 C81 H81 119.7 . .
C76 C81 H81 119.7 . .
N12 C82 C79 109.2(4) . .
N12 C82 H82A 109.8 . .
C79 C82 H82A 109.8 . .
N12 C82 H82B 109.8 . .
C79 C82 H82B 109.8 . .
H82A C82 H82B 108.3 . .
N13 C83 N14 110.7(4) . .
N13 C83 H83 124.6 . .
N14 C83 H83 124.6 . .
C85 C84 N13 109.3(4) . .
C85 C84 H84 125.3 . .
N13 C84 H84 125.3 . .
N14 C85 C84 106.2(4) . .
N14 C85 H85 126.9 . .
C84 C85 H85 126.9 . .
N15 C86 N16 111.7(5) . .
N15 C86 H86 124.1 . .
N16 C86 H86 124.2 . .
C88 C87 N15 109.7(5) . .
C88 C87 H87 125.1 . .
N15 C87 H87 125.1 . .
N14 C89 C90 112.1(4) . .
N14 C89 H89A 109.2 . .
C90 C89 H89A 109.2 . .
N14 C89 H89B 109.2 . .
C90 C89 H89B 109.2 . .
H89A C89 H89B 107.9 . .
C95 C90 C91 118.9(6) . .
C95 C90 C89 119.2(5) . .
C91 C90 C89 121.9(5) . .
C90 C91 C92 120.3(6) . .
C90 C91 H91 119.9 . .
C92 C91 H91 119.9 . .
C93 C92 C91 120.9(6) . .
C93 C92 H92 119.5 . .
C91 C92 H92 119.6 . .
C92 C93 C94 118.5(6) . .
C92 C93 C96 121.9(6) . .
C94 C93 C96 119.6(5) . .
C95 C94 C93 120.7(6) . .
C95 C94 H94 119.7 . .
C93 C94 H94 119.7 . .
C90 C95 C94 120.7(6) . .
C90 C95 H95 119.7 . .
C94 C95 H95 119.7 . .
N16 C96 C93 111.0(4) . .
N16 C96 H96A 109.4 . .
C93 C96 H96A 109.4 . .
N16 C96 H96B 109.5 . .
C93 C96 H96B 109.4 . .
H96A C96 H96B 108.0 . .
Cl2 C99 Cl1 112.9(7) . .
Cl2 C99 H99A 109.0 . .
Cl1 C99 H99A 109.0 . .
Cl2 C99 H99B 109.0 . .
Cl1 C99 H99B 109.0 . .
H99A C99 H99B 107.8 . .
N13 Cd1 N1 94.39(16) . .
N13 Cd1 N9 178.89(17) . .
N1 Cd1 N9 86.68(16) . .
N13 Cd1 N5 83.84(16) . .
N1 Cd1 N5 176.39(18) . .
N9 Cd1 N5 95.11(16) . .
N13 Cd1 O1 91.52(15) . .
N1 Cd1 O1 87.27(15) . .
N9 Cd1 O1 88.23(15) . .
N5 Cd1 O1 95.92(16) . .
N13 Cd1 O5 93.10(14) . .
N1 Cd1 O5 83.53(15) . .
N9 Cd1 O5 87.32(14) . .
N5 Cd1 O5 93.41(16) . .
O1 Cd1 O5 169.99(14) . .
N3 Cd2 N7 174.21(18) . 1_554
N3 Cd2 N11 96.47(15) . 1_454
N7 Cd2 N11 84.81(15) 1_554 1_454
N3 Cd2 N15 85.82(16) . 1_655
N7 Cd2 N15 92.83(16) 1_554 1_655
N11 Cd2 N15 177.58(17) 1_454 1_655
N3 Cd2 O13 83.62(15) . .
N7 Cd2 O13 90.95(15) 1_554 .
N11 Cd2 O13 83.12(15) 1_454 .
N15 Cd2 O13 96.40(15) 1_655 .
N3 Cd2 O9 83.89(15) . .
N7 Cd2 O9 101.83(15) 1_554 .
N11 Cd2 O9 87.34(14) 1_454 .
N15 Cd2 O9 93.68(14) 1_655 .
O13 Cd2 O9 163.31(13) . .
C41 N1 C42 105.9(5) . .
C41 N1 Cd1 123.9(4) . .
C42 N1 Cd1 129.5(4) . .
C41 N2 C43 107.7(4) . .
C41 N2 C47 125.3(4) . .
C43 N2 C47 127.0(4) . .
C44 N3 C45 105.5(5) . .
C44 N3 Cd2 124.7(4) . .
C45 N3 Cd2 126.5(4) . .
C44 N4 C46 106.5(5) . .
C44 N4 C54 125.8(5) . .
C46 N4 C54 125.1(5) . .
C55 N5 C56 105.7(5) . .
C55 N5 Cd1 128.1(4) . .
C56 N5 Cd1 125.4(4) . .
C55 N6 C57 107.3(4) . .
C55 N6 C61 126.9(4) . .
C57 N6 C61 125.8(4) . .
C58 N7 C59 105.4(5) . .
C58 N7 Cd2 127.3(4) . 1_556
C59 N7 Cd2 124.2(4) . 1_556
C58 N8 C60 108.2(5) . .
C58 N8 C68 125.8(5) . .
C60 N8 C68 123.8(5) . .
C69 N9 C70 105.8(4) . .
C69 N9 Cd1 131.6(3) . .
C70 N9 Cd1 121.4(3) . .
C69 N10 C71 106.9(4) . .
C69 N10 C75 127.7(5) . .
C71 N10 C75 124.5(5) . .
C72 N11 C73 105.4(4) . .
C72 N11 Cd2 126.3(3) . 1_656
C73 N11 Cd2 126.9(3) . 1_656
C72 N12 C74 106.2(4) . .
C72 N12 C82 125.8(5) . .
C74 N12 C82 126.5(5) . .
C83 N13 C84 105.6(4) . .
C83 N13 Cd1 131.6(3) . .
C84 N13 Cd1 120.5(3) . .
C83 N14 C85 108.1(4) . .
C83 N14 C89 126.7(4) . .
C85 N14 C89 125.1(4) . .
C86 N15 C87 105.8(4) . .
C86 N15 Cd2 126.8(4) . 1_455
C87 N15 Cd2 126.1(4) . 1_455
C86 N16 C88 106.7(4) . .
C86 N16 C96 126.6(5) . .
C88 N16 C96 125.8(5) . .
S1 O1 Cd1 136.1(2) . .
S2 O5 Cd1 150.3(2) . .
S3 O9 Cd2 134.5(2) . .
S4 O13 Cd2 150.1(3) . .
O3 S1 O2 112.8(3) . .
O3 S1 O1 113.0(3) . .
O2 S1 O1 111.7(2) . .
O3 S1 C1 109.3(2) . .
O2 S1 C1 102.6(2) . .
O1 S1 C1 106.7(2) . .
O7 S2 O6 113.7(3) . .
O7 S2 O5 112.5(2) . .
O6 S2 O5 112.3(2) . .
O7 S2 C11 107.0(3) . .
O6 S2 C11 107.9(3) . .
O5 S2 C11 102.6(3) . .
O10 S3 O11 113.2(3) . .
O10 S3 O9 112.6(3) . .
O11 S3 O9 112.3(2) . .
O10 S3 C21 107.9(3) . .
O11 S3 C21 103.7(2) . .
O9 S3 C21 106.4(3) . .
O15 S4 O13 111.6(3) . .
O15 S4 O14 114.7(3) . .
O13 S4 O14 112.4(3) . .
O15 S4 C31 107.2(3) . .
O13 S4 C31 102.9(2) . .
O14 S4 C31 107.2(3) . .
O17 C97 C98 114.4(6) . .
O17' C97' C98' 110.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl4 C100 1.733(12) .
C100 Cl3 1.776(12) .
C100 H10D 0.9637 .
C100 H10E 0.9874 .
C88 C87 1.353(8) .
C88 N16 1.392(7) .
C88 H88 0.9508 .
C1 C2 1.509(8) .
C1 S1 1.790(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C8 1.548(8) .
C2 C7 1.559(8) .
C2 C3 1.563(8) .
C3 O4 1.208(8) .
C3 C4 1.497(10) .
C4 C5 1.541(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.505(10) .
C5 C8 1.548(9) .
C5 H5 1.0000 .
C6 C7 1.553(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.531(9) .
C8 C10 1.546(9) .
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 1.510(7) .
C11 S2 1.792(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.543(7) .
C12 C17 1.564(7) .
C12 C18 1.565(7) .
C13 O8 1.211(8) .
C13 C14 1.494(9) .
C14 C15 1.548(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.548(7) .
C15 C16 1.549(9) .
C15 H15 1.0000 .
C16 C17 1.565(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C20 1.521(8) .
C18 C19 1.524(9) .
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 1.525(7) .
C21 S3 1.792(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.507(8) .
C22 C28 1.565(7) .
C22 C27 1.572(7) .
C23 O12 1.220(7) .
C23 C24 1.532(8) .
C24 C25 1.539(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C28 1.538(8) .
C25 C26 1.539(8) .
C25 H25 1.0000 .
C26 C27 1.548(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.529(8) .
C28 C30 1.536(8) .
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 1.495(8) .
C31 S4 1.799(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C37 1.543(9) .
C32 C33 1.546(8) .
C32 C38 1.588(8) .
C33 O16 1.197(8) .
C33 C34 1.533(9) .
C34 C35 1.549(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.515(11) .
C35 C38 1.536(8) .
C35 H35 1.0000 .
C36 C37 1.543(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C40 1.522(9) .
C38 C39 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 1.317(7) .
C41 N2 1.349(7) .
C41 H41 0.9500 .
C42 C43 1.356(8) .
C42 N1 1.376(7) .
C42 H42 0.9500 .
C43 N2 1.360(7) .
C43 H43 0.9500 .
C44 N3 1.307(7) .
C44 N4 1.351(7) .
C44 H44 0.9500 .
C45 C46 1.338(8) .
C45 N3 1.382(7) .
C45 H45 0.9500 .
C46 N4 1.377(7) .
C46 H46 0.9500 .
C47 N2 1.474(6) .
C47 C48 1.513(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C53 1.383(7) .
C48 C49 1.388(7) .
C49 C50 1.393(8) .
C49 H49 0.9500 .
C50 C51 1.381(8) .
C50 H50 0.9500 .
C51 C52 1.396(7) .
C51 C54 1.515(7) .
C52 C53 1.386(8) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 N4 1.462(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 N5 1.315(7) .
C55 N6 1.352(7) .
C55 H55 0.9500 .
C56 C57 1.366(8) .
C56 N5 1.395(7) .
C56 H56 0.9500 .
C57 N6 1.370(7) .
C57 H57 0.9500 .
C58 N7 1.331(7) .
C58 N8 1.335(7) .
C58 H58 0.9500 .
C59 C60 1.361(8) .
C59 N7 1.374(7) .
C59 H59 0.9500 .
C60 N8 1.363(7) .
C60 H60 0.9500 .
C61 N6 1.476(7) .
C61 C62 1.511(7) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C67 1.381(8) .
C62 C63 1.384(8) .
C63 C64 1.393(8) .
C63 H63 0.9500 .
C64 C65 1.388(8) .
C64 H64 0.9500 .
C65 C66 1.402(7) .
C65 C68 1.513(7) .
C66 C67 1.380(8) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 N8 1.467(7) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 N9 1.315(7) .
C69 N10 1.339(7) .
C69 H69 0.9500 .
C70 C71 1.361(8) .
C70 N9 1.379(7) .
C70 H70 0.9500 .
C71 N10 1.388(7) .
C71 H71 0.9500 .
C72 N11 1.306(7) .
C72 N12 1.341(7) .
C72 H72 0.9500 .
C73 C74 1.346(8) .
C73 N11 1.377(7) .
C73 H73 0.9500 .
C74 N12 1.391(7) .
C74 H74 0.9500 .
C75 N10 1.468(7) .
C75 C76 1.495(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.383(9) .
C76 C81 1.391(7) .
C77 C78 1.363(10) .
C77 H77 0.9500 .
C78 C79 1.401(9) .
C78 H78 0.9500 .
C79 C80 1.385(9) .
C79 C82 1.500(8) .
C80 C81 1.383(9) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 N12 1.472(7) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 N13 1.323(7) .
C83 N14 1.347(7) .
C83 H83 0.9500 .
C84 C85 1.361(7) .
C84 N13 1.381(7) .
C84 H84 0.9500 .
C85 N14 1.354(7) .
C85 H85 0.9500 .
C86 N15 1.318(7) .
C86 N16 1.349(7) .
C86 H86 0.9500 .
C87 N15 1.385(7) .
C87 H87 0.9500 .
C89 N14 1.469(6) .
C89 C90 1.523(8) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C95 1.373(8) .
C90 C91 1.373(8) .
C91 C92 1.407(10) .
C91 H91 0.9500 .
C92 C93 1.361(9) .
C92 H92 0.9500 .
C93 C94 1.385(10) .
C93 C96 1.501(9) .
C94 C95 1.391(10) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 N16 1.465(7) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C99 Cl2 1.734(13) .
C99 Cl1 1.767(12) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
Cd1 N13 2.302(4) .
Cd1 N1 2.306(5) .
Cd1 N9 2.307(4) .
Cd1 N5 2.333(5) .
Cd1 O1 2.388(4) .
Cd1 O5 2.412(4) .
Cd2 N3 2.295(5) .
Cd2 N7 2.311(5) 1_554
Cd2 N11 2.319(4) 1_454
Cd2 N15 2.324(4) 1_655
Cd2 O13 2.380(4) .
Cd2 O9 2.423(3) .
N7 Cd2 2.311(5) 1_556
N11 Cd2 2.319(4) 1_656
N15 Cd2 2.324(4) 1_455
O1 S1 1.475(4) .
O2 S1 1.450(4) .
O3 S1 1.442(4) .
O5 S2 1.468(4) .
O6 S2 1.450(4) .
O7 S2 1.446(4) .
O9 S3 1.463(4) .
O10 S3 1.443(4) .
O11 S3 1.456(4) .
O13 S4 1.459(4) .
O14 S4 1.459(5) .
O15 S4 1.452(5) .
C97 O17 1.469(5) .
C97 C98 1.493(5) .
C97' O17' 1.476(5) .
C97' C98' 1.509(7) .
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 87.9(6) . .
S1 C1 C2 C7 -40.6(7) . .
S1 C1 C2 C3 -155.5(4) . .
C1 C2 C3 O4 25.1(8) . .
C8 C2 C3 O4 154.3(6) . .
C7 C2 C3 O4 -101.1(7) . .
C1 C2 C3 C4 -159.0(5) . .
C8 C2 C3 C4 -29.7(6) . .
C7 C2 C3 C4 74.9(6) . .
O4 C3 C4 C5 170.4(7) . .
C2 C3 C4 C5 -5.4(7) . .
C3 C4 C5 C6 -69.0(7) . .
C3 C4 C5 C8 39.0(7) . .
C4 C5 C6 C7 72.5(7) . .
C8 C5 C6 C7 -34.0(7) . .
C5 C6 C7 C2 0.3(7) . .
C1 C2 C7 C6 170.3(5) . .
C8 C2 C7 C6 33.3(6) . .
C3 C2 C7 C6 -69.9(6) . .
C1 C2 C8 C9 -72.3(7) . .
C7 C2 C8 C9 63.1(6) . .
C3 C2 C8 C9 166.5(5) . .
C1 C2 C8 C10 52.8(7) . .
C7 C2 C8 C10 -171.7(5) . .
C3 C2 C8 C10 -68.4(6) . .
C1 C2 C8 C5 172.5(5) . .
C7 C2 C8 C5 -52.1(5) . .
C3 C2 C8 C5 51.3(5) . .
C6 C5 C8 C9 -64.9(7) . .
C4 C5 C8 C9 -174.6(5) . .
C6 C5 C8 C2 53.3(6) . .
C4 C5 C8 C2 -56.3(5) . .
C6 C5 C8 C10 171.0(6) . .
C4 C5 C8 C10 61.3(7) . .
S2 C11 C12 C13 -135.8(5) . .
S2 C11 C12 C17 -17.0(7) . .
S2 C11 C12 C18 109.3(5) . .
C11 C12 C13 O8 19.1(9) . .
C17 C12 C13 O8 -108.6(7) . .
C18 C12 C13 O8 145.7(7) . .
C11 C12 C13 C14 -161.3(5) . .
C17 C12 C13 C14 71.0(5) . .
C18 C12 C13 C14 -34.7(6) . .
O8 C13 C14 C15 179.9(6) . .
C12 C13 C14 C15 0.3(6) . .
C13 C14 C15 C18 35.1(6) . .
C13 C14 C15 C16 -72.7(5) . .
C18 C15 C16 C17 -38.3(5) . .
C14 C15 C16 C17 69.6(5) . .
C11 C12 C17 C16 164.7(5) . .
C13 C12 C17 C16 -72.0(5) . .
C18 C12 C17 C16 30.8(5) . .
C15 C16 C17 C12 4.1(6) . .
C16 C15 C18 C20 -61.5(6) . .
C14 C15 C18 C20 -172.3(5) . .
C16 C15 C18 C19 172.4(5) . .
C14 C15 C18 C19 61.6(6) . .
C16 C15 C18 C12 55.5(5) . .
C14 C15 C18 C12 -55.2(5) . .
C11 C12 C18 C20 -66.9(7) . .
C13 C12 C18 C20 171.8(5) . .
C17 C12 C18 C20 66.4(6) . .
C11 C12 C18 C19 56.1(6) . .
C13 C12 C18 C19 -65.2(5) . .
C17 C12 C18 C19 -170.6(4) . .
C11 C12 C18 C15 174.4(5) . .
C13 C12 C18 C15 53.0(5) . .
C17 C12 C18 C15 -52.4(5) . .
S3 C21 C22 C23 -101.4(5) . .
S3 C21 C22 C28 143.4(4) . .
S3 C21 C22 C27 20.4(7) . .
C21 C22 C23 O12 18.6(8) . .
C28 C22 C23 O12 143.8(6) . .
C27 C22 C23 O12 -111.4(6) . .
C21 C22 C23 C24 -160.5(5) . .
C28 C22 C23 C24 -35.3(5) . .
C27 C22 C23 C24 69.5(5) . .
O12 C23 C24 C25 -178.0(5) . .
C22 C23 C24 C25 1.2(6) . .
C23 C24 C25 C28 34.4(5) . .
C23 C24 C25 C26 -73.3(5) . .
C28 C25 C26 C27 -37.5(6) . .
C24 C25 C26 C27 69.8(6) . .
C25 C26 C27 C22 3.5(6) . .
C23 C22 C27 C26 -72.2(5) . .
C21 C22 C27 C26 160.9(5) . .
C28 C22 C27 C26 30.7(5) . .
C24 C25 C28 C29 63.2(5) . .
C26 C25 C28 C29 173.4(5) . .
C24 C25 C28 C30 -173.1(5) . .
C26 C25 C28 C30 -62.9(6) . .
C24 C25 C28 C22 -55.1(5) . .
C26 C25 C28 C22 55.1(5) . .
C23 C22 C28 C29 -64.6(6) . .
C21 C22 C28 C29 58.3(6) . .
C27 C22 C28 C29 -170.6(5) . .
C23 C22 C28 C30 172.3(5) . .
C21 C22 C28 C30 -64.8(7) . .
C27 C22 C28 C30 66.3(6) . .
C23 C22 C28 C25 54.3(5) . .
C21 C22 C28 C25 177.2(5) . .
C27 C22 C28 C25 -51.7(5) . .
S4 C31 C32 C37 44.9(7) . .
S4 C31 C32 C33 -82.2(6) . .
S4 C31 C32 C38 164.9(4) . .
C31 C32 C33 O16 9.8(10) . .
C37 C32 C33 O16 -122.4(7) . .
C38 C32 C33 O16 134.2(7) . .
C31 C32 C33 C34 -164.6(6) . .
C37 C32 C33 C34 63.2(7) . .
C38 C32 C33 C34 -40.2(6) . .
O16 C33 C34 C35 -167.8(7) . .
C32 C33 C34 C35 6.7(7) . .
C33 C34 C35 C36 -76.7(6) . .
C33 C34 C35 C38 31.3(7) . .
C38 C35 C36 C37 -37.1(7) . .
C34 C35 C36 C37 70.6(7) . .
C35 C36 C37 C32 2.7(8) . .
C31 C32 C37 C36 159.4(6) . .
C33 C32 C37 C36 -69.3(7) . .
C38 C32 C37 C36 31.0(7) . .
C36 C35 C38 C40 -63.4(7) . .
C34 C35 C38 C40 -173.9(6) . .
C36 C35 C38 C39 172.6(6) . .
C34 C35 C38 C39 62.1(7) . .
C36 C35 C38 C32 54.8(6) . .
C34 C35 C38 C32 -55.6(6) . .
C31 C32 C38 C40 -61.5(7) . .
C37 C32 C38 C40 66.9(7) . .
C33 C32 C38 C40 175.3(6) . .
C31 C32 C38 C35 -179.8(5) . .
C37 C32 C38 C35 -51.4(6) . .
C33 C32 C38 C35 57.0(5) . .
C31 C32 C38 C39 59.2(7) . .
C37 C32 C38 C39 -172.4(5) . .
C33 C32 C38 C39 -64.0(6) . .
N1 C42 C43 N2 -0.3(6) . .
N3 C45 C46 N4 0.8(6) . .
N2 C47 C48 C53 91.1(6) . .
N2 C47 C48 C49 -90.4(6) . .
C53 C48 C49 C50 1.4(8) . .
C47 C48 C49 C50 -177.1(5) . .
C48 C49 C50 C51 0.5(9) . .
C49 C50 C51 C52 -2.1(8) . .
C49 C50 C51 C54 177.1(5) . .
C50 C51 C52 C53 1.7(8) . .
C54 C51 C52 C53 -177.5(5) . .
C49 C48 C53 C52 -1.8(8) . .
C47 C48 C53 C52 176.7(5) . .
C51 C52 C53 C48 0.2(9) . .
C50 C51 C54 N4 -178.1(5) . .
C52 C51 C54 N4 1.1(7) . .
N5 C56 C57 N6 0.3(6) . .
N7 C59 C60 N8 0.0(6) . .
N6 C61 C62 C67 -78.8(6) . .
N6 C61 C62 C63 101.5(6) . .
C67 C62 C63 C64 -1.3(8) . .
C61 C62 C63 C64 178.4(5) . .
C62 C63 C64 C65 2.2(9) . .
C63 C64 C65 C66 -1.5(9) . .
C63 C64 C65 C68 -179.7(5) . .
C64 C65 C66 C67 0.0(8) . .
C68 C65 C66 C67 178.1(5) . .
C65 C66 C67 C62 0.9(9) . .
C63 C62 C67 C66 -0.3(8) . .
C61 C62 C67 C66 -180.0(5) . .
C64 C65 C68 N8 172.4(5) . .
C66 C65 C68 N8 -5.8(8) . .
N9 C70 C71 N10 -0.4(6) . .
N11 C73 C74 N12 -0.4(6) . .
N10 C75 C76 C77 -30.6(8) . .
N10 C75 C76 C81 150.1(5) . .
C81 C76 C77 C78 -2.6(10) . .
C75 C76 C77 C78 178.0(6) . .
C76 C77 C78 C79 -0.1(11) . .
C77 C78 C79 C80 2.5(10) . .
C77 C78 C79 C82 -172.6(6) . .
C78 C79 C80 C81 -2.3(9) . .
C82 C79 C80 C81 173.0(5) . .
C79 C80 C81 C76 -0.5(9) . .
C77 C76 C81 C80 2.8(9) . .
C75 C76 C81 C80 -177.8(6) . .
C80 C79 C82 N12 -75.7(7) . .
C78 C79 C82 N12 99.3(6) . .
N13 C84 C85 N14 -1.2(6) . .
N16 C88 C87 N15 -0.9(6) . .
N14 C89 C90 C95 -143.7(6) . .
N14 C89 C90 C91 38.5(7) . .
C95 C90 C91 C92 1.8(10) . .
C89 C90 C91 C92 179.7(6) . .
C90 C91 C92 C93 1.1(11) . .
C91 C92 C93 C94 -4.0(11) . .
C91 C92 C93 C96 175.2(6) . .
C92 C93 C94 C95 4.1(12) . .
C96 C93 C94 C95 -175.1(7) . .
C91 C90 C95 C94 -1.8(11) . .
C89 C90 C95 C94 -179.7(7) . .
C93 C94 C95 C90 -1.2(13) . .
C92 C93 C96 N16 -108.9(7) . .
C94 C93 C96 N16 70.3(8) . .
N2 C41 N1 C42 -0.1(6) . .
N2 C41 N1 Cd1 170.5(3) . .
C43 C42 N1 C41 0.2(6) . .
C43 C42 N1 Cd1 -169.6(3) . .
N13 Cd1 N1 C41 54.3(4) . .
N9 Cd1 N1 C41 -125.9(4) . .
N5 Cd1 N1 C41 -6(3) . .
O1 Cd1 N1 C41 145.7(4) . .
O5 Cd1 N1 C41 -38.3(4) . .
N13 Cd1 N1 C42 -137.4(4) . .
N9 Cd1 N1 C42 42.3(4) . .
N5 Cd1 N1 C42 162(3) . .
O1 Cd1 N1 C42 -46.1(4) . .
O5 Cd1 N1 C42 129.9(5) . .
N1 C41 N2 C43 -0.1(6) . .
N1 C41 N2 C47 178.2(4) . .
C42 C43 N2 C41 0.3(5) . .
C42 C43 N2 C47 -178.1(4) . .
C48 C47 N2 C41 -80.6(6) . .
C48 C47 N2 C43 97.5(6) . .
N4 C44 N3 C45 -1.8(6) . .
N4 C44 N3 Cd2 -162.2(3) . .
C46 C45 N3 C44 0.6(6) . .
C46 C45 N3 Cd2 160.5(4) . .
N7 Cd2 N3 C44 171.0(15) 1_554 .
N11 Cd2 N3 C44 -86.5(4) 1_454 .
N15 Cd2 N3 C44 94.3(4) 1_655 .
O13 Cd2 N3 C44 -168.8(4) . .
O9 Cd2 N3 C44 0.1(4) . .
N7 Cd2 N3 C45 15(2) 1_554 .
N11 Cd2 N3 C45 117.2(4) 1_454 .
N15 Cd2 N3 C45 -62.0(4) 1_655 .
O13 Cd2 N3 C45 34.9(4) . .
O9 Cd2 N3 C45 -156.1(4) . .
N3 C44 N4 C46 2.3(6) . .
N3 C44 N4 C54 164.5(5) . .
C45 C46 N4 C44 -1.9(6) . .
C45 C46 N4 C54 -164.2(5) . .
C51 C54 N4 C44 -85.4(6) . .
C51 C54 N4 C46 73.6(6) . .
N6 C55 N5 C56 -0.3(6) . .
N6 C55 N5 Cd1 -170.5(3) . .
C57 C56 N5 C55 0.0(6) . .
C57 C56 N5 Cd1 170.6(4) . .
N13 Cd1 N5 C55 121.2(5) . .
N1 Cd1 N5 C55 -178(25) . .
N9 Cd1 N5 C55 -58.5(5) . .
O1 Cd1 N5 C55 30.3(5) . .
O5 Cd1 N5 C55 -146.1(4) . .
N13 Cd1 N5 C56 -47.3(4) . .
N1 Cd1 N5 C56 14(3) . .
N9 Cd1 N5 C56 133.0(4) . .
O1 Cd1 N5 C56 -138.2(4) . .
O5 Cd1 N5 C56 45.4(4) . .
N5 C55 N6 C57 0.5(6) . .
N5 C55 N6 C61 -177.2(4) . .
C56 C57 N6 C55 -0.5(6) . .
C56 C57 N6 C61 177.2(5) . .
C62 C61 N6 C55 74.6(6) . .
C62 C61 N6 C57 -102.7(6) . .
N8 C58 N7 C59 1.8(6) . .
N8 C58 N7 Cd2 162.4(3) . 1_556
C60 C59 N7 C58 -1.1(6) . .
C60 C59 N7 Cd2 -162.4(4) . 1_556
N7 C58 N8 C60 -1.9(6) . .
N7 C58 N8 C68 -165.3(5) . .
C59 C60 N8 C58 1.1(6) . .
C59 C60 N8 C68 165.0(5) . .
C65 C68 N8 C58 89.8(6) . .
C65 C68 N8 C60 -71.2(7) . .
N10 C69 N9 C70 0.6(6) . .
N10 C69 N9 Cd1 167.9(4) . .
C71 C70 N9 C69 -0.1(6) . .
C71 C70 N9 Cd1 -169.0(4) . .
N13 Cd1 N9 C69 66(9) . .
N1 Cd1 N9 C69 -98.9(5) . .
N5 Cd1 N9 C69 84.3(5) . .
O1 Cd1 N9 C69 -11.5(5) . .
O5 Cd1 N9 C69 177.5(5) . .
N13 Cd1 N9 C70 -129(8) . .
N1 Cd1 N9 C70 66.8(4) . .
N5 Cd1 N9 C70 -110.1(4) . .
O1 Cd1 N9 C70 154.2(4) . .
O5 Cd1 N9 C70 -16.9(4) . .
N9 C69 N10 C71 -0.9(6) . .
N9 C69 N10 C75 -169.9(5) . .
C70 C71 N10 C69 0.8(6) . .
C70 C71 N10 C75 170.2(5) . .
C76 C75 N10 C69 105.4(6) . .
C76 C75 N10 C71 -61.7(7) . .
N12 C72 N11 C73 1.0(6) . .
N12 C72 N11 Cd2 168.6(3) . 1_656
C74 C73 N11 C72 -0.4(6) . .
C74 C73 N11 Cd2 -167.8(4) . 1_656
N11 C72 N12 C74 -1.3(6) . .
N11 C72 N12 C82 -168.2(5) . .
C73 C74 N12 C72 1.0(6) . .
C73 C74 N12 C82 167.7(5) . .
C79 C82 N12 C72 94.2(6) . .
C79 C82 N12 C74 -70.1(7) . .
N14 C83 N13 C84 -0.3(6) . .
N14 C83 N13 Cd1 -162.6(3) . .
C85 C84 N13 C83 1.0(6) . .
C85 C84 N13 Cd1 165.7(3) . .
N1 Cd1 N13 C83 -87.1(5) . .
N9 Cd1 N13 C83 109(8) . .
N5 Cd1 N13 C83 89.7(5) . .
O1 Cd1 N13 C83 -174.5(5) . .
O5 Cd1 N13 C83 -3.4(5) . .
N1 Cd1 N13 C84 112.8(4) . .
N9 Cd1 N13 C84 -52(9) . .
N5 Cd1 N13 C84 -70.4(4) . .
O1 Cd1 N13 C84 25.4(4) . .
O5 Cd1 N13 C84 -163.5(4) . .
N13 C83 N14 C85 -0.4(6) . .
N13 C83 N14 C89 177.0(4) . .
C84 C85 N14 C83 1.0(6) . .
C84 C85 N14 C89 -176.4(5) . .
C90 C89 N14 C83 -115.8(5) . .
C90 C89 N14 C85 61.2(6) . .
N16 C86 N15 C87 0.7(6) . .
N16 C86 N15 Cd2 -166.6(3) . 1_455
C88 C87 N15 C86 0.1(6) . .
C88 C87 N15 Cd2 167.6(4) . 1_455
N15 C86 N16 C88 -1.3(6) . .
N15 C86 N16 C96 168.5(5) . .
C87 C88 N16 C86 1.3(6) . .
C87 C88 N16 C96 -168.6(5) . .
C93 C96 N16 C86 -94.7(7) . .
C93 C96 N16 C88 73.2(7) . .
N13 Cd1 O1 S1 -97.1(4) . .
N1 Cd1 O1 S1 168.6(4) . .
N9 Cd1 O1 S1 81.9(4) . .
N5 Cd1 O1 S1 -13.1(4) . .
O5 Cd1 O1 S1 145.5(7) . .
N13 Cd1 O5 S2 -23.2(6) . .
N1 Cd1 O5 S2 70.9(5) . .
N9 Cd1 O5 S2 157.8(6) . .
N5 Cd1 O5 S2 -107.2(6) . .
O1 Cd1 O5 S2 94.1(9) . .
N3 Cd2 O9 S3 177.5(3) . .
N7 Cd2 O9 S3 -1.6(3) 1_554 .
N11 Cd2 O9 S3 -85.7(3) 1_454 .
N15 Cd2 O9 S3 92.1(3) 1_655 .
O13 Cd2 O9 S3 -140.8(4) . .
N3 Cd2 O13 S4 -108.0(5) . .
N7 Cd2 O13 S4 70.0(5) 1_554 .
N11 Cd2 O13 S4 154.7(5) 1_454 .
N15 Cd2 O13 S4 -22.9(5) 1_655 .
O9 Cd2 O13 S4 -149.7(4) . .
Cd1 O1 S1 O3 -57.5(4) . .
Cd1 O1 S1 O2 71.0(4) . .
Cd1 O1 S1 C1 -177.7(3) . .
C2 C1 S1 O3 -62.4(5) . .
C2 C1 S1 O2 177.6(4) . .
C2 C1 S1 O1 60.1(5) . .
Cd1 O5 S2 O7 -135.2(5) . .
Cd1 O5 S2 O6 -5.5(6) . .
Cd1 O5 S2 C11 110.1(6) . .
C12 C11 S2 O7 71.6(5) . .
C12 C11 S2 O6 -51.1(6) . .
C12 C11 S2 O5 -169.8(5) . .
Cd2 O9 S3 O10 -62.4(4) . .
Cd2 O9 S3 O11 66.7(4) . .
Cd2 O9 S3 C21 179.6(3) . .
C22 C21 S3 O10 -67.4(5) . .
C22 C21 S3 O11 172.3(5) . .
C22 C21 S3 O9 53.7(5) . .
Cd2 O13 S4 O15 122.6(5) . .
Cd2 O13 S4 O14 -7.8(6) . .
Cd2 O13 S4 C31 -122.8(5) . .
C32 C31 S4 O15 -76.4(5) . .
C32 C31 S4 O13 165.8(4) . .
C32 C31 S4 O14 47.2(5) . .
