#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123396.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_4123396
loop_
_publ_author_name
'Gan, Quan'
'Ronson, Tanya K.'
'Vosburg, David A.'
'Thoburn, John D.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Cooperative loading and release behavior of a metal-organic receptor.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1021/ja5120437
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C172 H114 Cd4 Co2 N16 O10, 4(C2 F6 N O4 S2), 2(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C200 H138 Cd4 Co2 F24 N24 O26 S8'
_chemical_formula_weight         4573.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.383(5)
_cell_angle_beta                 102.126(5)
_cell_angle_gamma                100.709(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8627(11)
_cell_length_b                   21.3198(18)
_cell_length_c                   22.347(2)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.452
_cell_measurement_theta_min      4.461
_cell_volume                     4926.9(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
Bruker Apex II; SAINT
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.782
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.782
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8056
_diffrn_reflns_point_group_measured_fraction_full 0.782
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        21.260
_diffrn_reflns_theta_max         21.258
_diffrn_reflns_theta_min         0.995
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.744989
_exptl_absorpt_correction_T_min  0.552992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     3145
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.3094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6494
_reflns_number_total             8056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5120437_si_005.cif
_cod_data_source_block           qfg
_cod_depositor_comments
'Adding full bibliography for 4123396--4123399.cif.'
_cod_database_code               4123396
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.17729(19) 0.00288(16) 0.37852(12) 0.0242(6) Uani 1 1 d . . . . .
Cd1 Cd 0.41582(15) 0.19986(8) 0.27749(10) 0.0334(5) Uani 1 1 d . . . . .
Cd2 Cd 0.21890(14) -0.19053(7) 0.11569(9) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.1607(15) -0.2405(9) -0.0026(5) 0.045(3) Uani 1 1 d D U . . .
N2 N 0.3328(15) -0.2729(9) 0.0785(9) 0.030(3) Uani 1 1 d . U . . .
N3 N 0.6059(15) 0.2861(8) 0.3071(10) 0.030(3) Uani 1 1 d . U . . .
N5 N 1.9844(9) 0.1944(9) 0.8903(10) 0.044(3) Uani 1 1 d D U . . .
N6 N 1.8469(16) 0.2522(9) 0.8218(10) 0.031(3) Uani 1 1 d . U . . .
N7 N 1.5853(17) -0.2593(9) 0.6086(11) 0.035(3) Uani 1 1 d . U . . .
N8 N 1.7808(10) -0.2018(8) 0.7200(8) 0.043(3) Uani 1 1 d D U . . .
C2 C 0.0838(19) -0.2233(10) -0.0431(7) 0.052(4) Uani 1 1 d D U . . .
H2 H 0.0520 -0.1860 -0.0227 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0484(19) -0.2566(11) -0.1126(7) 0.060(4) Uani 1 1 d D U . . .
H3 H -0.0046 -0.2419 -0.1393 0.072 Uiso 1 1 calc R U . . .
C4 C 0.092(2) -0.3117(11) -0.1421(5) 0.060(4) Uani 1 1 d D U . . .
H4 H 0.0638 -0.3388 -0.1895 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1782(19) -0.3273(10) -0.1020(7) 0.055(4) Uani 1 1 d D U . . .
H5 H 0.2164 -0.3614 -0.1218 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2078(18) -0.2922(10) -0.0322(6) 0.045(3) Uani 1 1 d D U . . .
C1 C 0.2946(18) -0.3087(12) 0.0149(11) 0.039(3) Uani 1 1 d D U . . .
H1 H 0.3227 -0.3482 -0.0038 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4179(10) -0.2904(6) 0.1179(7) 0.031(3) Uani 1 1 d G U . . .
C8 C 0.4020(10) -0.3597(5) 0.1094(7) 0.034(3) Uani 1 1 d G U . . .
H8 H 0.3310 -0.3952 0.0780 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4901(12) -0.3771(5) 0.1469(7) 0.035(3) Uani 1 1 d G U . . .
H9 H 0.4792 -0.4244 0.1411 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5941(10) -0.3252(6) 0.1928(7) 0.032(3) Uani 1 1 d G U . . .
H10 H 0.6542 -0.3370 0.2184 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6100(9) -0.2559(5) 0.2013(7) 0.028(3) Uani 1 1 d G U . . .
C12 C 0.5219(11) -0.2385(5) 0.1638(7) 0.031(3) Uani 1 1 d G U . . .
H12 H 0.5328 -0.1911 0.1696 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7220(12) -0.1970(7) 0.2512(8) 0.025(3) Uani 1 1 d DG U . . .
C14 C 0.7134(12) -0.1299(8) 0.2852(12) 0.026(4) Uani 0.488(18) 1 d G U P A 1
H14 H 0.6383 -0.1201 0.2758 0.031 Uiso 0.488(18) 1 calc R U P A 1
C15 C 0.8145(15) -0.0770(7) 0.3329(11) 0.028(4) Uani 0.488(18) 1 d G U P A 1
H15 H 0.8086 -0.0311 0.3562 0.034 Uiso 0.488(18) 1 calc R U P A 1
C16 C 0.9244(12) -0.0912(7) 0.3467(8) 0.024(3) Uani 1 1 d DG U . A .
C17 C 0.9331(12) -0.1584(8) 0.3127(11) 0.024(4) Uani 0.488(18) 1 d G U P A 1
H17 H 1.0081 -0.1681 0.3222 0.029 Uiso 0.488(18) 1 calc R U P A 1
C18 C 0.8319(14) -0.2113(7) 0.2650(11) 0.023(4) Uani 0.488(18) 1 d G U P A 1
H18 H 0.8378 -0.2572 0.2418 0.028 Uiso 0.488(18) 1 calc R U P A 1
C14' C 0.753(3) -0.1377(13) 0.2416(17) 0.028(4) Uani 0.512(18) 1 d D U P A 2
H14' H 0.7075 -0.1303 0.2056 0.033 Uiso 0.512(18) 1 calc R U P A 2
C15' C 0.857(3) -0.0893(17) 0.2894(14) 0.026(4) Uani 0.512(18) 1 d D U P A 2
H15' H 0.8863 -0.0492 0.2819 0.031 Uiso 0.512(18) 1 calc R U P A 2
C18' C 0.782(2) -0.2150(15) 0.3006(14) 0.024(4) Uani 0.512(18) 1 d D U P A 2
H18' H 0.7562 -0.2580 0.3042 0.028 Uiso 0.512(18) 1 calc R U P A 2
C17' C 0.887(3) -0.1601(12) 0.3443(18) 0.024(4) Uani 0.512(18) 1 d D U P A 2
H17' H 0.9397 -0.1700 0.3758 0.028 Uiso 0.512(18) 1 calc R U P A 2
C19 C 1.0270(18) -0.0345(10) 0.4013(11) 0.022(3) Uani 1 1 d . U . . .
C20 C 1.0763(18) 0.0445(10) 0.4301(11) 0.023(3) Uani 1 1 d . U . . .
C21 C 1.0143(13) 0.0981(7) 0.4265(9) 0.026(3) Uani 1 1 d DG U . . .
C22 C 0.934(2) 0.0885(8) 0.3667(8) 0.024(4) Uani 0.439(18) 1 d G U P B 1
H22 H 0.9112 0.0451 0.3281 0.029 Uiso 0.439(18) 1 calc R U P B 1
C23 C 0.886(2) 0.1425(9) 0.3635(8) 0.027(4) Uani 0.439(18) 1 d G U P B 1
H23 H 0.8312 0.1360 0.3226 0.033 Uiso 0.439(18) 1 calc R U P B 1
C24 C 0.9192(13) 0.2061(6) 0.4200(9) 0.028(3) Uani 1 1 d DG U . B .
C25 C 1.000(2) 0.2156(8) 0.4798(8) 0.026(4) Uani 0.439(18) 1 d G U P B 1
H25 H 1.0223 0.2590 0.5185 0.031 Uiso 0.439(18) 1 calc R U P B 1
C26 C 1.047(2) 0.1616(9) 0.4831(8) 0.026(4) Uani 0.439(18) 1 d G U P B 1
H26 H 1.1023 0.1682 0.5239 0.031 Uiso 0.439(18) 1 calc R U P B 1
C22' C 0.8908(19) 0.0791(14) 0.4012(19) 0.027(3) Uani 0.561(18) 1 d D U P B 2
H22' H 0.8397 0.0335 0.3884 0.033 Uiso 0.561(18) 1 calc R U P B 2
C23' C 0.850(2) 0.1349(10) 0.3966(19) 0.027(4) Uani 0.561(18) 1 d D U P B 2
H23' H 0.7658 0.1242 0.3756 0.033 Uiso 0.561(18) 1 calc R U P B 2
C25' C 1.0407(19) 0.2125(15) 0.4405(18) 0.024(3) Uani 0.561(18) 1 d D U P B 2
H25' H 1.0940 0.2585 0.4577 0.029 Uiso 0.561(18) 1 calc R U P B 2
C26' C 1.094(2) 0.1593(11) 0.4388(19) 0.025(3) Uani 0.561(18) 1 d D U P B 2
H26' H 1.1777 0.1652 0.4455 0.030 Uiso 0.561(18) 1 calc R U P B 2
C27 C 0.8659(11) 0.2642(5) 0.4148(7) 0.030(3) Uani 1 1 d DG U . . .
C28 C 0.9266(10) 0.3332(6) 0.4608(7) 0.039(4) Uani 1 1 d G U . B .
H28 H 0.9995 0.3432 0.4945 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8805(11) 0.3877(5) 0.4575(7) 0.037(4) Uani 1 1 d G U . B .
H29 H 0.9220 0.4348 0.4890 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7738(11) 0.3731(5) 0.4082(7) 0.033(4) Uani 1 1 d G U . B .
H30 H 0.7423 0.4103 0.4059 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7131(10) 0.3041(6) 0.3622(6) 0.028(3) Uani 1 1 d G U . B .
C32 C 0.7592(10) 0.2497(5) 0.3655(7) 0.028(3) Uani 1 1 d G U . B .
H32 H 0.7178 0.2025 0.3340 0.034 Uiso 1 1 calc R U . . .
C33 C 0.599(2) 0.3242(12) 0.2752(13) 0.040(3) Uani 1 1 d . U . . .
H33 H 0.6697 0.3599 0.2840 0.048 Uiso 1 1 calc R U . C 1
C34 C 0.490(3) 0.317(2) 0.2258(18) 0.041(4) Uani 0.56(4) 1 d D U P D 1
C35 C 0.487(2) 0.3599(17) 0.1922(19) 0.041(4) Uani 0.56(4) 1 d D U P D 1
H35 H 0.5563 0.3974 0.2025 0.049 Uiso 0.56(4) 1 calc R U P D 1
C36 C 0.383(3) 0.3469(19) 0.1433(19) 0.041(4) Uani 0.56(4) 1 d D U P D 1
H36 H 0.3789 0.3747 0.1184 0.049 Uiso 0.56(4) 1 calc R U P D 1
C37 C 0.283(2) 0.2931(18) 0.1307(18) 0.041(4) Uani 0.56(4) 1 d D U P D 1
H37 H 0.2108 0.2829 0.0964 0.049 Uiso 0.56(4) 1 calc R U P D 1
C38 C 0.291(3) 0.2543(18) 0.169(2) 0.041(4) Uani 0.56(4) 1 d D U P D 1
H38 H 0.2222 0.2173 0.1602 0.049 Uiso 0.56(4) 1 calc R U P D 1
N4 N 0.392(3) 0.2675(18) 0.2179(17) 0.041(4) Uani 0.56(4) 1 d D U P D 1
C34' C 0.501(4) 0.306(3) 0.217(2) 0.041(4) Uani 0.44(4) 1 d D U P D 2
C35' C 0.508(3) 0.345(2) 0.179(2) 0.041(4) Uani 0.44(4) 1 d D U P D 2
H35' H 0.5747 0.3854 0.1933 0.049 Uiso 0.44(4) 1 calc R U P D 2
C36' C 0.414(4) 0.325(2) 0.122(2) 0.041(4) Uani 0.44(4) 1 d D U P D 2
H36' H 0.4230 0.3410 0.0881 0.049 Uiso 0.44(4) 1 calc R U P D 2
C37' C 0.306(3) 0.279(2) 0.114(2) 0.041(4) Uani 0.44(4) 1 d D U P D 2
H37' H 0.2323 0.2765 0.0843 0.050 Uiso 0.44(4) 1 calc R U P D 2
C38' C 0.309(3) 0.238(2) 0.150(2) 0.041(4) Uani 0.44(4) 1 d D U P D 2
H38' H 0.2421 0.1983 0.1364 0.049 Uiso 0.44(4) 1 calc R U P D 2
N4' N 0.404(4) 0.254(2) 0.204(2) 0.041(4) Uani 0.44(4) 1 d D U P D 2
C39 C 2.0525(12) 0.1652(11) 0.9220(12) 0.051(4) Uani 1 1 d D U . . .
H39 H 2.0136 0.1317 0.9352 0.061 Uiso 1 1 calc R U . . .
C40 C 2.1764(12) 0.1815(11) 0.9363(13) 0.057(4) Uani 1 1 d D U . . .
H40 H 2.2206 0.1563 0.9544 0.068 Uiso 1 1 calc R U . . .
C41 C 2.2335(9) 0.2353(12) 0.9235(13) 0.057(4) Uani 1 1 d D U . . .
H41 H 2.3189 0.2510 0.9368 0.068 Uiso 1 1 calc R U . . .
C42 C 2.1660(12) 0.2665(10) 0.8912(13) 0.052(4) Uani 1 1 d D U . . .
H42 H 2.2041 0.3019 0.8797 0.063 Uiso 1 1 calc R U . . .
C43 C 2.0413(11) 0.2452(10) 0.8757(12) 0.044(3) Uani 1 1 d D U . . .
C44 C 1.963(2) 0.2707(12) 0.8353(12) 0.041(3) Uani 1 1 d . U . . .
H44 H 1.9987 0.3018 0.8185 0.049 Uiso 1 1 calc R U . . .
C45 C 1.7721(11) 0.2772(6) 0.7813(7) 0.033(3) Uani 1 1 d G U . . .
C46 C 1.8023(10) 0.3466(6) 0.7894(7) 0.036(3) Uani 1 1 d G U . . .
H46 H 1.8739 0.3796 0.8230 0.043 Uiso 1 1 calc R U . . .
C47 C 1.7279(11) 0.3678(5) 0.7485(7) 0.036(4) Uani 1 1 d G U . . .
H47 H 1.7485 0.4153 0.7541 0.043 Uiso 1 1 calc R U . . .
C48 C 1.6232(10) 0.3196(6) 0.6995(7) 0.032(3) Uani 1 1 d G U . . .
H48 H 1.5723 0.3341 0.6715 0.039 Uiso 1 1 calc R U . . .
C49 C 1.5929(9) 0.2502(5) 0.6914(6) 0.027(3) Uani 1 1 d DG U . . .
C50 C 1.6674(11) 0.2290(5) 0.7323(7) 0.032(3) Uani 1 1 d G U . . .
H50 H 1.6468 0.1816 0.7268 0.038 Uiso 1 1 calc R U . . .
C51 C 1.4858(11) 0.1950(6) 0.6336(7) 0.024(3) Uani 1 1 d DG U . . .
C52 C 1.4967(11) 0.1306(8) 0.5931(10) 0.023(4) Uani 0.492(17) 1 d G U P E 1
H52 H 1.5721 0.1209 0.6008 0.028 Uiso 0.492(17) 1 calc R U P E 1
C53 C 1.3973(13) 0.0803(7) 0.5413(9) 0.024(4) Uani 0.492(17) 1 d G U P E 1
H53 H 1.4047 0.0362 0.5137 0.029 Uiso 0.492(17) 1 calc R U P E 1
C54 C 1.2869(11) 0.0944(6) 0.5301(7) 0.022(3) Uani 1 1 d DG U . E .
C55 C 1.2760(11) 0.1589(8) 0.5706(10) 0.023(4) Uani 0.492(17) 1 d G U P E 1
H55 H 1.2006 0.1686 0.5629 0.027 Uiso 0.492(17) 1 calc R U P E 1
C56 C 1.3754(13) 0.2092(7) 0.6223(9) 0.024(4) Uani 0.492(17) 1 d G U P E 1
H56 H 1.3680 0.2532 0.6500 0.029 Uiso 0.492(17) 1 calc R U P E 1
C52' C 1.439(3) 0.1359(12) 0.6420(16) 0.023(3) Uani 0.508(17) 1 d D U P E 2
H52' H 1.4675 0.1297 0.6819 0.028 Uiso 0.508(17) 1 calc R U P E 2
C53' C 1.344(3) 0.0860(16) 0.5863(13) 0.023(3) Uani 0.508(17) 1 d D U P E 2
H53' H 1.3161 0.0416 0.5869 0.028 Uiso 0.508(17) 1 calc R U P E 2
C55' C 1.338(3) 0.1622(11) 0.5354(17) 0.022(3) Uani 0.508(17) 1 d D U P E 2
H55' H 1.3000 0.1734 0.5005 0.027 Uiso 0.508(17) 1 calc R U P E 2
C56' C 1.437(3) 0.2141(15) 0.5846(13) 0.023(3) Uani 0.508(17) 1 d D U P E 2
H56' H 1.4676 0.2584 0.5843 0.028 Uiso 0.508(17) 1 calc R U P E 2
C57 C 1.1811(18) 0.0412(10) 0.4725(11) 0.023(3) Uani 1 1 d . U . . .
C58 C 1.1426(18) -0.0362(9) 0.4461(11) 0.024(3) Uani 1 1 d D U . . .
C59 C 1.1904(13) -0.0944(6) 0.4540(8) 0.020(2) Uani 1 1 d DG U . . .
C60 C 1.1755(19) -0.1567(9) 0.3991(6) 0.022(3) Uani 0.466(17) 1 d G U P F 1
H60 H 1.1332 -0.1639 0.3550 0.026 Uiso 0.466(17) 1 calc R U P F 1
C61 C 1.2224(19) -0.2086(7) 0.4089(7) 0.021(3) Uani 0.466(17) 1 d G U P F 1
H61 H 1.2122 -0.2511 0.3714 0.025 Uiso 0.466(17) 1 calc R U P F 1
C62 C 1.2843(13) -0.1981(6) 0.4735(8) 0.022(3) Uani 1 1 d DG U . F .
C63 C 1.2992(19) -0.1358(9) 0.5283(6) 0.019(3) Uani 0.466(17) 1 d G U P F 1
H63 H 1.3415 -0.1287 0.5725 0.023 Uiso 0.466(17) 1 calc R U P F 1
C64 C 1.2522(19) -0.0840(7) 0.5186(7) 0.020(3) Uani 0.466(17) 1 d G U P F 1
H64 H 1.2624 -0.0414 0.5561 0.024 Uiso 0.466(17) 1 calc R U P F 1
C60' C 1.104(2) -0.1534(12) 0.4438(18) 0.019(3) Uani 0.534(17) 1 d D U P F 2
H60' H 1.0198 -0.1601 0.4311 0.023 Uiso 0.534(17) 1 calc R U P F 2
C61' C 1.1607(19) -0.2018(15) 0.4550(17) 0.021(3) Uani 0.534(17) 1 d D U P F 2
H61' H 1.1073 -0.2442 0.4493 0.025 Uiso 0.534(17) 1 calc R U P F 2
C63' C 1.355(2) -0.1294(11) 0.4882(18) 0.020(3) Uani 0.534(17) 1 d D U P F 2
H63' H 1.4391 -0.1195 0.5059 0.024 Uiso 0.534(17) 1 calc R U P F 2
C64' C 1.3143(18) -0.0750(13) 0.4797(17) 0.018(3) Uani 0.534(17) 1 d D U P F 2
H64' H 1.3657 -0.0301 0.4902 0.022 Uiso 0.534(17) 1 calc R U P F 2
C65 C 1.3370(12) -0.2536(5) 0.4847(7) 0.028(3) Uani 1 1 d G U . . .
C66 C 1.2914(11) -0.3233(6) 0.4377(6) 0.038(4) Uani 1 1 d G U . F .
H66 H 1.2236 -0.3368 0.3996 0.046 Uiso 1 1 calc R U . . .
C67 C 1.3451(12) -0.3733(5) 0.4463(7) 0.039(4) Uani 1 1 d G U . F .
H67 H 1.3139 -0.4210 0.4141 0.046 Uiso 1 1 calc R U . . .
C68 C 1.4443(12) -0.3536(5) 0.5021(7) 0.038(4) Uani 1 1 d G U . F .
H68 H 1.4810 -0.3878 0.5080 0.046 Uiso 1 1 calc R U . . .
C69 C 1.4899(11) -0.2839(6) 0.5491(6) 0.031(3) Uani 1 1 d G U . F .
C70 C 1.4362(11) -0.2338(5) 0.5405(6) 0.028(3) Uani 1 1 d G U . F .
H70 H 1.4673 -0.1862 0.5727 0.034 Uiso 1 1 calc R U . . .
C71 C 1.682(2) -0.2792(13) 0.6042(14) 0.043(4) Uani 1 1 d . U . . .
H71 H 1.6830 -0.3134 0.5628 0.052 Uiso 1 1 calc R U . . .
C72 C 1.7891(11) -0.2488(9) 0.6627(7) 0.041(3) Uani 1 1 d D U . . .
C73 C 1.8911(14) -0.2702(10) 0.6579(8) 0.053(4) Uani 1 1 d D U . . .
H73 H 1.8908 -0.3072 0.6179 0.063 Uiso 1 1 calc R U . . .
C74 C 1.9932(12) -0.2363(12) 0.7126(9) 0.062(5) Uani 1 1 d D U . . .
H74 H 2.0664 -0.2474 0.7099 0.074 Uiso 1 1 calc R U . . .
C75 C 1.9885(11) -0.1861(11) 0.7715(8) 0.054(4) Uani 1 1 d D U . . .
H75 H 2.0575 -0.1635 0.8102 0.065 Uiso 1 1 calc R U . . .
C76 C 1.8811(13) -0.1692(10) 0.7733(7) 0.048(4) Uani 1 1 d D U . . .
H76 H 1.8785 -0.1335 0.8133 0.058 Uiso 1 1 calc R U . . .
C77 C 0.4632(18) 0.0655(10) 0.2613(12) 0.027(3) Uani 1 1 d . U . . .
C78 C 0.3630(19) 0.0448(10) 0.2066(12) 0.031(3) Uani 1 1 d . U . . .
C79 C 0.3226(19) -0.0326(10) 0.1738(12) 0.029(3) Uani 1 1 d . U . . .
C80 C 0.4099(18) -0.0547(10) 0.2137(11) 0.027(3) Uani 1 1 d . U . . .
C81 C 0.5031(14) 0.0042(11) 0.2664(9) 0.024(3) Uani 1 1 d . U . . .
C82 C 1.194(4) -0.0560(15) 0.2816(18) 0.024(4) Uani 0.49(3) 1 d G U P G 1
H82 H 1.1499 -0.1034 0.2518 0.028 Uiso 0.49(3) 1 calc R U P G 1
C83 C 1.160(2) 0.005(3) 0.2817(17) 0.024(4) Uani 0.49(3) 1 d G U P G 1
H83 H 1.0908 0.0050 0.2518 0.029 Uiso 0.49(3) 1 calc R U P G 1
C84 C 1.250(5) 0.0647(14) 0.334(2) 0.025(4) Uani 0.49(3) 1 d G U P G 1
H84 H 1.2504 0.1123 0.3456 0.030 Uiso 0.49(3) 1 calc R U P G 1
C85 C 1.338(2) 0.041(3) 0.3666(13) 0.025(4) Uani 0.49(3) 1 d G U P G 1
H85 H 1.4081 0.0702 0.4035 0.030 Uiso 0.49(3) 1 calc R U P G 1
C86 C 1.303(4) -0.033(3) 0.334(2) 0.024(4) Uani 0.49(3) 1 d G U P G 1
H86 H 1.3460 -0.0631 0.3455 0.029 Uiso 0.49(3) 1 calc R U P G 1
C87 C 1.297(4) 0.0672(11) 0.354(2) 0.025(4) Uani 0.51(3) 1 d G U P G 2
H87 H 1.3363 0.1161 0.3789 0.030 Uiso 0.51(3) 1 calc R U P G 2
C88 C 1.184(3) 0.036(3) 0.302(2) 0.023(4) Uani 0.51(3) 1 d G U P G 2
H88 H 1.1352 0.0612 0.2869 0.028 Uiso 0.51(3) 1 calc R U P G 2
C89 C 1.158(2) -0.038(2) 0.2780(13) 0.023(4) Uani 0.51(3) 1 d G U P G 2
H89 H 1.0887 -0.0714 0.2434 0.027 Uiso 0.51(3) 1 calc R U P G 2
C90 C 1.255(4) -0.0530(14) 0.314(2) 0.024(4) Uani 0.51(3) 1 d G U P G 2
H90 H 1.2610 -0.0985 0.3086 0.029 Uiso 0.51(3) 1 calc R U P G 2
C91 C 1.3405(18) 0.012(3) 0.3614(16) 0.023(4) Uani 0.51(3) 1 d G U P G 2
H91 H 1.4140 0.0174 0.3923 0.027 Uiso 0.51(3) 1 calc R U P G 2
O20 O 0.5179(12) 0.1300(7) 0.2997(8) 0.031(3) Uani 1 1 d . U . . .
O21 O 0.5884(10) 0.0038(8) 0.3080(7) 0.033(3) Uani 1 1 d . U . . .
O22 O 0.3937(12) -0.1205(6) 0.1987(8) 0.027(3) Uani 1 1 d . U . . .
O23 O 0.2287(13) -0.0755(7) 0.1246(8) 0.033(3) Uani 1 1 d . U . . .
O24 O 0.3144(13) 0.0874(7) 0.1911(8) 0.033(3) Uani 1 1 d . U . . .
S2 S 0.8240(14) 0.5013(8) 0.2695(8) 0.089(4) Uani 0.669(12) 1 d D U P H 1
S1 S 0.7336(17) 0.5505(9) 0.3799(9) 0.084(3) Uani 0.669(12) 1 d D U P H 1
N200 N 0.8465(19) 0.5447(15) 0.3500(9) 0.084(3) Uiso 0.669(12) 1 d D U P H 1
O3 O 0.7171(19) 0.5031(14) 0.2272(14) 0.078(8) Uiso 0.669(12) 1 d D U P H 1
O4 O 0.850(2) 0.4362(9) 0.2590(13) 0.056(7) Uiso 0.669(12) 1 d D U P H 1
C2A C 0.9459(18) 0.5563(12) 0.2564(12) 0.090(5) Uiso 0.669(12) 1 d D U P H 1
F4A F 1.0497(19) 0.5642(14) 0.2987(13) 0.085(5) Uiso 0.669(12) 1 d D U P H 1
F5A F 0.931(3) 0.6205(12) 0.2701(16) 0.097(6) Uiso 0.669(12) 1 d D U P H 1
F6A F 0.944(2) 0.5315(13) 0.1938(11) 0.088(6) Uiso 0.669(12) 1 d D U P H 1
O1 O 0.631(2) 0.4903(13) 0.3447(17) 0.083(4) Uiso 0.669(12) 1 d D U P H 1
F1A F 0.606(2) 0.6391(15) 0.4079(14) 0.100(5) Uiso 0.669(12) 1 d D U P H 1
F2A F 0.780(2) 0.6766(12) 0.3924(14) 0.096(5) Uiso 0.669(12) 1 d D U P H 1
O2 O 0.783(3) 0.5751(15) 0.4518(10) 0.086(4) Uiso 0.669(12) 1 d D U P H 1
F3A F 0.623(2) 0.6101(13) 0.3115(11) 0.092(5) Uiso 0.669(12) 1 d D U P H 1
C1A C 0.682(2) 0.6239(11) 0.3733(13) 0.086(3) Uiso 0.669(12) 1 d D U P H 1
S2' S 0.810(3) 0.5021(17) 0.2558(16) 0.102(7) Uani 0.331(12) 1 d D U P H 2
S1' S 0.738(2) 0.5462(13) 0.3714(13) 0.049(4) Uani 0.331(12) 1 d D U P H 2
F3A' F 0.634(5) 0.583(3) 0.467(2) 0.104(12) Uiso 0.331(12) 1 d D U P H 2
N202 N 0.737(4) 0.550(2) 0.2997(17) 0.095(9) Uiso 0.331(12) 1 d D U P H 2
C1A' C 0.668(3) 0.6053(17) 0.4229(17) 0.095(7) Uiso 0.331(12) 1 d D U P H 2
O1' O 0.855(3) 0.557(3) 0.413(2) 0.085(11) Uiso 0.331(12) 1 d D U P H 2
F2A' F 0.565(4) 0.603(3) 0.383(2) 0.102(9) Uiso 0.331(12) 1 d D U P H 2
F1A' F 0.739(4) 0.6696(18) 0.457(2) 0.103(9) Uiso 0.331(12) 1 d D U P H 2
O3' O 0.738(4) 0.470(2) 0.1867(17) 0.070(12) Uiso 0.331(12) 1 d D U P H 2
O4' O 0.853(5) 0.461(3) 0.288(3) 0.098(12) Uiso 0.331(12) 1 d D U P H 2
C2A' C 0.945(3) 0.5619(18) 0.2578(19) 0.090(7) Uiso 0.331(12) 1 d D U P H 2
O2' O 0.648(4) 0.4811(17) 0.354(3) 0.070(14) Uiso 0.331(12) 1 d D U P H 2
F5A' F 1.002(4) 0.525(2) 0.221(2) 0.086(9) Uiso 0.331(12) 1 d D U P H 2
F4A' F 0.909(4) 0.605(2) 0.233(3) 0.091(9) Uiso 0.331(12) 1 d D U P H 2
F6A' F 1.018(4) 0.600(2) 0.3202(19) 0.095(9) Uiso 0.331(12) 1 d D U P H 2
C100 C 0.3165(18) 0.4360(11) 0.3197(10) 0.086(5) Uani 1 1 d G U . . .
H100 H 0.3555 0.4317 0.2860 0.103 Uiso 1 1 calc R U . . .
C101 C 0.3783(14) 0.4405(10) 0.3820(12) 0.086(5) Uani 1 1 d G U . . .
H101 H 0.4597 0.4394 0.3909 0.103 Uiso 1 1 calc R U . . .
C102 C 0.3211(19) 0.4467(11) 0.4313(9) 0.085(5) Uani 1 1 d G U . . .
H102 H 0.3634 0.4499 0.4739 0.102 Uiso 1 1 calc R U . . .
C103 C 0.2021(19) 0.4484(11) 0.4183(10) 0.087(5) Uani 1 1 d G U . . .
H103 H 0.1631 0.4526 0.4520 0.104 Uiso 1 1 calc R U . . .
C104 C 0.1403(14) 0.4438(11) 0.3560(12) 0.091(5) Uani 1 1 d G U . . .
H104 H 0.0589 0.4449 0.3471 0.109 Uiso 1 1 calc R U . . .
C105 C 0.1974(18) 0.4376(11) 0.3067(10) 0.090(5) Uani 1 1 d G U . . .
H105 H 0.1552 0.4345 0.2641 0.108 Uiso 1 1 calc R U . . .
N1S N 0.472(3) 0.4132(19) 0.036(2) 0.134(11) Uiso 1 1 d D U . . .
C1S C 0.554(3) 0.456(2) 0.045(2) 0.113(10) Uiso 1 1 d D U . . .
C2S C 0.663(3) 0.514(2) 0.063(2) 0.121(12) Uiso 1 1 d D U . . .
H2S1 H 0.6927 0.5386 0.1121 0.182 Uiso 1 1 d R U . . .
H2S2 H 0.6417 0.5465 0.0438 0.182 Uiso 1 1 d R U . . .
H2S3 H 0.7249 0.4957 0.0457 0.182 Uiso 1 1 d R U . . .
N2S N -0.082(3) -0.1079(15) -0.0488(19) 0.106(9) Uiso 1 1 d D U . . .
C3S C -0.131(4) -0.065(2) -0.037(3) 0.128(11) Uiso 1 1 d D U . . .
C4S C -0.188(4) -0.007(2) -0.025(3) 0.146(13) Uiso 1 1 d D U . . .
H4S1 H -0.1735 0.0199 0.0232 0.220 Uiso 1 1 d R U . . .
H4S2 H -0.2752 -0.0274 -0.0477 0.220 Uiso 1 1 d R U . . .
H4S3 H -0.1551 0.0242 -0.0443 0.220 Uiso 1 1 d R U . . .
S3 S -0.0127(7) -0.4329(4) 0.0153(4) 0.083(3) Uani 1 1 d D . . I 1
O5 O -0.083(3) -0.4356(19) 0.0591(15) 0.178(15) Uiso 1 1 d D . . I 1
F1B F -0.128(2) -0.3809(10) -0.0540(12) 0.122(7) Uiso 1 1 d D U . I 1
N201 N 0.067(3) -0.4885(17) -0.001(2) 0.080(11) Uiso 0.5 1 d D U P I 1
F2B F -0.2183(16) -0.4881(10) -0.0811(11) 0.118(7) Uiso 1 1 d D U . I 1
C3A C -0.1131(16) -0.4431(11) -0.0636(8) 0.082(7) Uiso 1 1 d D U . I 1
O6 O 0.071(2) -0.3642(10) 0.0361(15) 0.070(11) Uiso 0.55(4) 1 d D U P I 1
F3B F -0.074(2) -0.4700(15) -0.1153(12) 0.098(10) Uiso 0.60(3) 1 d D U P I 1
O6' O 0.096(4) -0.417(2) 0.017(2) 0.071(10) Uiso 0.45(4) 1 d . U P I 2
F3B' F -0.077(4) -0.409(3) -0.107(3) 0.096(8) Uiso 0.40(3) 1 d . U P I 2
S5 S -0.3629(18) 0.0050(11) 0.0970(10) 0.124(7) Uani 0.5 1 d D . P J 3
S6 S -0.355(3) 0.1505(15) 0.128(2) 0.225(19) Uiso 0.5 1 d D . P J 3
C5A C -0.282(3) -0.002(2) 0.1727(14) 0.119(13) Uiso 0.5 1 d D U P J 3
O12 O -0.262(4) 0.207(2) 0.182(2) 0.119(17) Uiso 0.5 1 d D . P J 3
O9 O -0.480(3) 0.006(3) 0.102(3) 0.141(14) Uiso 0.5 1 d D U P J 3
O10 O -0.339(5) -0.048(2) 0.0441(18) 0.15(2) Uiso 0.5 1 d D . P J 3
F1C F -0.173(3) -0.002(3) 0.168(2) 0.120(10) Uiso 0.5 1 d D U P J 3
O11 O -0.481(3) 0.127(3) 0.115(3) 0.137(14) Uiso 0.5 1 d D U P J 3
F2C F -0.269(4) 0.059(2) 0.2229(17) 0.129(13) Uiso 0.5 1 d D U P J 3
N102 N -0.301(4) 0.0831(14) 0.101(2) 0.128(13) Uiso 0.5 1 d D U P J 3
C6A C -0.394(9) 0.163(5) 0.059(6) 0.135(13) Uiso 0.5 1 d . U P J 3
F4C F -0.495(5) 0.185(3) 0.043(2) 0.140(12) Uiso 0.5 1 d D U P J 3
F1X F -0.495(3) -0.1327(18) 0.027(2) 0.084(8) Uiso 0.5 1 d . U P K 4
F2X F -0.095(6) -0.002(5) 0.137(4) 0.093(14) Uiso 0.25 1 d . U P L 5
F4X F -0.497(8) 0.239(5) 0.027(5) 0.109(18) Uiso 0.25 1 d . U P M 6
F3X F -0.501(19) 0.054(11) -0.033(11) 0.132(12) Uiso 0.125 1 d . U P N 7
O1W O -0.599(4) -0.137(2) 0.049(2) 0.080(9) Uiso 0.5 1 d . U P O 8
F5X F -0.437(9) 0.054(5) 0.049(5) 0.129(12) Uiso 0.25 1 d . U P P 9
F6X F -0.291(17) -0.030(9) 0.155(10) 0.119(13) Uiso 0.125 1 d . U P Q 10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3480 0.9239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8469 1.1419 '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
C20 Co1 C57 43.0(9) . .
C20 Co1 C90 170.1(16) . .
C57 Co1 C90 143.1(15) . .
C20 Co1 C58 64.5(8) . .
C57 Co1 C58 43.3(7) . .
C90 Co1 C58 114.3(9) . .
C20 Co1 C89 132.4(14) . .
C57 Co1 C89 175.2(12) . .
C90 Co1 C89 41.1(6) . .
C58 Co1 C89 136.1(13) . .
C20 Co1 C91 148.7(15) . .
C57 Co1 C91 116.0(11) . .
C90 Co1 C91 41.1(5) . .
C58 Co1 C91 120.0(10) . .
C89 Co1 C91 68.6(6) . .
C20 Co1 C19 44.2(7) . .
C57 Co1 C19 62.3(9) . .
C90 Co1 C19 127.4(12) . .
C58 Co1 C19 43.9(8) . .
C89 Co1 C19 113.7(9) . .
C91 Co1 C19 160.4(14) . .
C20 Co1 C85 134.6(14) . .
C57 Co1 C85 112.0(9) . .
C58 Co1 C85 129.6(14) . .
C19 Co1 C85 173.3(11) . .
C20 Co1 C88 111.5(10) . .
C57 Co1 C88 139.2(15) . .
C90 Co1 C88 68.3(6) . .
C58 Co1 C88 171.3(13) . .
C89 Co1 C88 40.3(4) . .
C91 Co1 C88 67.7(6) . .
C19 Co1 C88 127.6(11) . .
C20 Co1 C87 118.4(12) . .
C57 Co1 C87 114.9(10) . .
C90 Co1 C87 68.3(6) . .
C58 Co1 C87 148.7(15) . .
C89 Co1 C87 67.7(6) . .
C91 Co1 C87 40.2(5) . .
C19 Co1 C87 159.4(15) . .
C88 Co1 C87 39.8(5) . .
C20 Co1 C84 112.4(10) . .
C57 Co1 C84 122.7(13) . .
C58 Co1 C84 163.7(16) . .
C19 Co1 C84 145.2(14) . .
C85 Co1 C84 40.2(6) . .
C20 Co1 C86 172.8(17) . .
C57 Co1 C86 130.7(13) . .
C58 Co1 C86 114.0(8) . .
C19 Co1 C86 139.9(14) . .
C85 Co1 C86 40.3(5) . .
C84 Co1 C86 67.0(6) . .
O20 Cd1 N4 144.9(10) . .
O20 Cd1 N4' 135.6(13) . .
O20 Cd1 O24 74.7(5) . .
N4 Cd1 O24 100.1(10) . .
N4' Cd1 O24 93.4(12) . .
O20 Cd1 N8 128.9(6) . 2_756
N4 Cd1 N8 83.4(10) . 2_756
N4' Cd1 N8 90.1(13) . 2_756
O24 Cd1 N8 82.5(5) . 2_756
O20 Cd1 N7 94.6(6) . 2_756
N4 Cd1 N7 111.8(10) . 2_756
N4' Cd1 N7 121.7(13) . 2_756
O24 Cd1 N7 133.9(6) . 2_756
N8 Cd1 N7 69.7(6) 2_756 2_756
O20 Cd1 N3 88.3(5) . .
N4 Cd1 N3 70.8(9) . .
N4' Cd1 N3 70.3(12) . .
O24 Cd1 N3 135.3(6) . .
N8 Cd1 N3 136.3(5) 2_756 .
N7 Cd1 N3 87.6(6) 2_756 .
O22 Cd2 N1 134.5(6) . .
O22 Cd2 O23 75.0(5) . .
N1 Cd2 O23 93.6(6) . .
O22 Cd2 N5 131.0(6) . 2_756
N1 Cd2 N5 88.7(6) . 2_756
O23 Cd2 N5 81.6(5) . 2_756
O22 Cd2 N6 94.7(6) . 2_756
N1 Cd2 N6 122.7(7) . 2_756
O23 Cd2 N6 132.4(6) . 2_756
N5 Cd2 N6 70.8(5) 2_756 2_756
O22 Cd2 N2 85.7(5) . .
N1 Cd2 N2 71.7(6) . .
O23 Cd2 N2 135.0(6) . .
N5 Cd2 N2 137.8(6) 2_756 .
N6 Cd2 N2 88.7(6) 2_756 .
C2 N1 C6 117.4(4) . .
C2 N1 Cd2 126.2(7) . .
C6 N1 Cd2 116.4(7) . .
C1 N2 C7 119.6(16) . .
C1 N2 Cd2 111.5(13) . .
C7 N2 Cd2 128.2(12) . .
C33 N3 C31 119.8(17) . .
C33 N3 Cd1 112.2(14) . .
C31 N3 Cd1 127.2(12) . .
C39 N5 C43 117.7(4) . .
C39 N5 Cd2 126.3(8) . 2_756
C43 N5 Cd2 113.6(8) . 2_756
C44 N6 C45 121.0(18) . .
C44 N6 Cd2 112.7(15) . 2_756
C45 N6 Cd2 125.6(12) . 2_756
C71 N7 C69 118(2) . .
C71 N7 Cd1 113.5(17) . 2_756
C69 N7 Cd1 127.9(13) . 2_756
C72 N8 C76 117.7(4) . .
C72 N8 Cd1 115.6(8) . 2_756
C76 N8 Cd1 125.8(8) . 2_756
N1 C2 C3 123.8(4) . .
N1 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C4 C3 C2 118.0(4) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 118.9(4) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
N1 C6 C5 122.0(4) . .
N1 C6 C1 115.5(13) . .
C5 C6 C1 122.5(13) . .
N2 C1 C6 123.9(18) . .
N2 C1 H1 118.1 . .
C6 C1 H1 118.1 . .
C8 C7 C12 120.0 . .
C8 C7 N2 120.5(10) . .
C12 C7 N2 119.5(10) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C13 118.1(9) . .
C10 C11 C13 121.9(9) . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C18 120.0 . .
C14' C13 C18' 129.1(18) . .
C14' C13 C11 118.7(16) . .
C14 C13 C11 120.0(10) . .
C18 C13 C11 120.0(10) . .
C18' C13 C11 112.2(15) . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C15' C16 C17' 110(2) . .
C15' C16 C19 127.4(19) . .
C17 C16 C19 122.1(12) . .
C15 C16 C19 117.8(12) . .
C17' C16 C19 122.7(18) . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C13 C14' C15' 113(3) . .
C13 C14' H14' 123.6 . .
C15' C14' H14' 123.6 . .
C14' C15' C16 129(3) . .
C14' C15' H15' 115.5 . .
C16 C15' H15' 115.5 . .
C13 C18' C17' 110(2) . .
C13 C18' H18' 124.9 . .
C17' C18' H18' 124.9 . .
C18' C17' C16 128(3) . .
C18' C17' H17' 116.1 . .
C16 C17' H17' 116.1 . .
C16 C19 C20 138.6(19) . .
C16 C19 C58 131.9(15) . .
C20 C19 C58 88.9(16) . .
C16 C19 Co1 119.1(14) . .
C20 C19 Co1 64.0(12) . .
C58 C19 Co1 67.9(11) . .
C57 C20 C21 137.9(18) . .
C57 C20 C19 89.7(16) . .
C21 C20 C19 129.9(19) . .
C57 C20 Co1 68.4(12) . .
C21 C20 Co1 130.6(15) . .
C19 C20 Co1 71.7(12) . .
C26' C21 C22' 127.4(17) . .
C22 C21 C26 120.0 . .
C26' C21 C20 111.3(16) . .
C22' C21 C20 120.2(15) . .
C22 C21 C20 121.5(13) . .
C26 C21 C20 118.2(13) . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C25' C24 C23' 110.6(17) . .
C25' C24 C27 125.3(15) . .
C23 C24 C27 118.8(11) . .
C25 C24 C27 121.2(11) . .
C23' C24 C27 123.7(15) . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C21 C22' C23' 112(2) . .
C21 C22' H22' 124.0 . .
C23' C22' H22' 124.0 . .
C22' C23' C24 127(2) . .
C22' C23' H23' 116.4 . .
C24 C23' H23' 116.4 . .
C24 C25' C26' 127(2) . .
C24 C25' H25' 116.3 . .
C26' C25' H25' 116.3 . .
C21 C26' C25' 113(2) . .
C21 C26' H26' 123.4 . .
C25' C26' H26' 123.4 . .
C28 C27 C32 120.0 . .
C28 C27 C24 118.5(9) . .
C32 C27 C24 121.5(9) . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 N3 117.4(9) . .
C30 C31 N3 122.5(9) . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
N3 C33 C34' 123(3) . .
N3 C33 C34 124(2) . .
N3 C33 H33 118.0 . .
C34 C33 H33 118.0 . .
N4 C34 C35 123.5(4) . .
N4 C34 C33 115(2) . .
C35 C34 C33 122(2) . .
C36 C35 C34 118.1(4) . .
C36 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
C35 C36 C37 119.6(4) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C36 C37 C38 118.9(4) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
N4 C38 C37 122.1(4) . .
N4 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C34 N4 C38 117.4(4) . .
C34 N4 Cd1 117.9(15) . .
C38 N4 Cd1 124.0(15) . .
N4' C34' C35' 123.6(8) . .
N4' C34' C33 117(3) . .
C35' C34' C33 119(3) . .
C36' C35' C34' 117.6(8) . .
C36' C35' H35' 121.2 . .
C34' C35' H35' 121.2 . .
C35' C36' C37' 118.4(10) . .
C35' C36' H36' 120.8 . .
C37' C36' H36' 120.8 . .
C36' C37' C38' 117.8(9) . .
C36' C37' H37' 121.1 . .
C38' C37' H37' 121.1 . .
N4' C38' C37' 121.5(9) . .
N4' C38' H38' 119.3 . .
C37' C38' H38' 119.3 . .
C34' N4' C38' 117.6(8) . .
C34' N4' Cd1 116(2) . .
C38' N4' Cd1 126(2) . .
N5 C39 C40 123.5(4) . .
N5 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C41 C40 C39 118.0(4) . .
C41 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
C40 C41 C42 119.7(4) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C41 C42 C43 118.9(4) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
N5 C43 C42 122.0(4) . .
N5 C43 C44 115.8(13) . .
C42 C43 C44 121.8(13) . .
N6 C44 C43 122(2) . .
N6 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C46 C45 C50 120.0 . .
C46 C45 N6 122.3(10) . .
C50 C45 N6 117.7(10) . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 C51 118.9(9) . .
C48 C49 C51 120.8(9) . .
C49 C50 C45 120.0 . .
C49 C50 H50 120.0 . .
C45 C50 H50 120.0 . .
C56' C51 C52' 127.0(18) . .
C52 C51 C56 120.0 . .
C56' C51 C49 116.2(15) . .
C52' C51 C49 116.0(16) . .
C52 C51 C49 120.8(10) . .
C56 C51 C49 119.2(10) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C53' C54 C55' 111(2) . .
C53' C54 C57 125.7(18) . .
C55 C54 C57 120.1(11) . .
C53 C54 C57 119.8(11) . .
C55' C54 C57 123.6(18) . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C51 C52' C53' 113(2) . .
C51 C52' H52' 123.3 . .
C53' C52' H52' 123.3 . .
C54 C53' C52' 127(3) . .
C54 C53' H53' 116.6 . .
C52' C53' H53' 116.6 . .
C56' C55' C54 128(3) . .
C56' C55' H55' 115.8 . .
C54 C55' H55' 115.8 . .
C51 C56' C55' 113(2) . .
C51 C56' H56' 123.7 . .
C55' C56' H56' 123.7 . .
C20 C57 C54 134.9(16) . .
C20 C57 C58 94.5(17) . .
C54 C57 C58 130.1(18) . .
C20 C57 Co1 68.5(12) . .
C54 C57 Co1 124.9(15) . .
C58 C57 Co1 72.2(14) . .
C57 C58 C19 86.9(14) . .
C57 C58 C59 139.1(19) . .
C19 C58 C59 133.9(16) . .
C57 C58 Co1 64.5(14) . .
C19 C58 Co1 68.2(11) . .
C59 C58 Co1 121.9(14) . .
C60' C59 C64' 130.8(16) . .
C60 C59 C64 120.0 . .
C60' C59 C58 115.1(15) . .
C64' C59 C58 113.4(15) . .
C60 C59 C58 122.2(13) . .
C64 C59 C58 117.8(13) . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C61' C62 C63' 109.0(17) . .
C63 C62 C65 119.4(11) . .
C61 C62 C65 120.6(11) . .
C61' C62 C65 126.8(15) . .
C63' C62 C65 123.8(15) . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C59 C60' C61' 109(2) . .
C59 C60' H60' 125.4 . .
C61' C60' H60' 125.4 . .
C60' C61' C62 131(2) . .
C60' C61' H61' 114.7 . .
C62 C61' H61' 114.7 . .
C64' C63' C62 128(2) . .
C64' C63' H63' 116.0 . .
C62 C63' H63' 116.0 . .
C59 C64' C63' 112(2) . .
C59 C64' H64' 124.2 . .
C63' C64' H64' 124.2 . .
C66 C65 C70 120.0 . .
C66 C65 C62 120.3(9) . .
C70 C65 C62 119.6(9) . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 N7 115.5(10) . .
C68 C69 N7 124.4(10) . .
C69 C70 C65 120.0 . .
C69 C70 H70 120.0 . .
C65 C70 H70 120.0 . .
N7 C71 C72 120(2) . .
N7 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
N8 C72 C73 123.5(4) . .
N8 C72 C71 116.7(14) . .
C73 C72 C71 119.8(14) . .
C74 C73 C72 118.0(4) . .
C74 C73 H73 121.0 . .
C72 C73 H73 121.0 . .
C73 C74 C75 119.6(4) . .
C73 C74 H74 120.2 . .
C75 C74 H74 120.2 . .
C74 C75 C76 119.0(4) . .
C74 C75 H75 120.5 . .
C76 C75 H75 120.5 . .
N8 C76 C75 121.9(4) . .
N8 C76 H76 119.0 . .
C75 C76 H76 119.0 . .
O20 C77 C78 122.2(18) . .
O20 C77 C81 125.3(18) . .
C78 C77 C81 112.4(17) . .
O24 C78 C77 123.9(18) . .
O24 C78 C79 128(2) . .
C77 C78 C79 108(2) . .
O23 C79 C78 131(2) . .
O23 C79 C80 124.1(17) . .
C78 C79 C80 105(2) . .
O22 C80 C81 128.9(19) . .
O22 C80 C79 119.1(18) . .
C81 C80 C79 111.9(17) . .
O21 C81 C80 128(2) . .
O21 C81 C77 129.2(19) . .
C80 C81 C77 102.4(14) . .
C86 C82 C83 108.0 . .
C86 C82 Co1 67.9(9) . .
C83 C82 Co1 70.8(12) . .
C86 C82 H82 126.0 . .
C83 C82 H82 126.0 . .
Co1 C82 H82 126.8 . .
C82 C83 C84 108.0 . .
C82 C83 Co1 70.5(13) . .
C84 C83 Co1 68.1(13) . .
C82 C83 H83 126.0 . .
C84 C83 H83 126.0 . .
Co1 C83 H83 127.0 . .
C85 C84 C83 108.0 . .
C85 C84 Co1 68.2(10) . .
C83 C84 Co1 72.7(12) . .
C85 C84 H84 126.0 . .
C83 C84 H84 126.0 . .
Co1 C84 H84 124.6 . .
C86 C85 C84 108.0 . .
C86 C85 Co1 71.2(15) . .
C84 C85 Co1 71.5(11) . .
C86 C85 H85 126.0 . .
C84 C85 H85 126.0 . .
Co1 C85 H85 123.0 . .
C85 C86 C82 108.0 . .
C85 C86 Co1 68.5(14) . .
C82 C86 Co1 72.8(10) . .
C85 C86 H86 126.0 . .
C82 C86 H86 126.0 . .
Co1 C86 H86 124.3 . .
C91 C87 C88 108.0 . .
C91 C87 Co1 68.1(11) . .
C88 C87 Co1 70.0(9) . .
C91 C87 H87 126.0 . .
C88 C87 H87 126.0 . .
Co1 C87 H87 127.5 . .
C89 C88 C87 108.0 . .
C89 C88 Co1 68.0(13) . .
C87 C88 Co1 70.2(10) . .
C89 C88 H88 126.0 . .
C87 C88 H88 126.0 . .
Co1 C88 H88 127.4 . .
C88 C89 C90 108.0 . .
C88 C89 Co1 71.7(13) . .
C90 C89 Co1 68.4(11) . .
C88 C89 H89 126.0 . .
C90 C89 H89 126.0 . .
Co1 C89 H89 125.5 . .
C91 C90 C89 108.0 . .
C91 C90 Co1 70.7(11) . .
C89 C90 Co1 70.5(10) . .
C91 C90 H90 126.0 . .
C89 C90 H90 126.0 . .
Co1 C90 H90 124.4 . .
C90 C91 C87 108.0 . .
C90 C91 Co1 68.2(13) . .
C87 C91 Co1 71.7(13) . .
C90 C91 H91 126.0 . .
C87 C91 H91 126.0 . .
Co1 C91 H91 125.7 . .
C77 O20 Cd1 111.6(12) . .
C80 O22 Cd2 113.6(12) . .
C79 O23 Cd2 108.0(13) . .
C78 O24 Cd1 106.6(13) . .
O4 S2 O3 120.4(17) . .
O4 S2 N200 108.2(15) . .
O3 S2 N200 114.3(15) . .
O4 S2 C2A 107.0(13) . .
O3 S2 C2A 103.8(14) . .
N200 S2 C2A 100.8(12) . .
O1 S1 O2 118.6(19) . .
O1 S1 N200 114.3(16) . .
O2 S1 N200 106.1(15) . .
O1 S1 C1A 105.5(15) . .
O2 S1 C1A 101.9(14) . .
N200 S1 C1A 109.4(14) . .
S1 N200 S2 120.6(14) . .
F6A C2A F4A 114(2) . .
F6A C2A F5A 105(2) . .
F4A C2A F5A 108(2) . .
F6A C2A S2 111.3(16) . .
F4A C2A S2 108.9(16) . .
F5A C2A S2 110.2(16) . .
F3A C1A F1A 105(2) . .
F3A C1A F2A 107(2) . .
F1A C1A F2A 114(2) . .
F3A C1A S1 112.5(17) . .
F1A C1A S1 111.7(17) . .
F2A C1A S1 106.4(16) . .
O4' S2' O3' 121(3) . .
O4' S2' N202 109(2) . .
O3' S2' N202 107(2) . .
O4' S2' C2A' 106(2) . .
O3' S2' C2A' 104(2) . .
N202 S2' C2A' 108.2(19) . .
O1' S1' O2' 117(2) . .
O1' S1' N202 113(2) . .
O2' S1' N202 105(2) . .
O1' S1' C1A' 108(2) . .
O2' S1' C1A' 97.0(19) . .
N202 S1' C1A' 115.8(16) . .
S1' N202 S2' 116(2) . .
F1A' C1A' F2A' 112(3) . .
F1A' C1A' F3A' 107(3) . .
F2A' C1A' F3A' 105(3) . .
F1A' C1A' S1' 113(2) . .
F2A' C1A' S1' 108(2) . .
F3A' C1A' S1' 112(2) . .
F5A' C2A' F6A' 110(3) . .
F5A' C2A' F4A' 111(3) . .
F6A' C2A' F4A' 108(3) . .
F5A' C2A' S2' 109(2) . .
F6A' C2A' S2' 112(2) . .
F4A' C2A' S2' 107(2) . .
C101 C100 C105 120.0 . .
C101 C100 H100 120.0 . .
C105 C100 H100 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 H101 120.0 . .
C100 C101 H101 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 C100 120.0 . .
C104 C105 H105 120.0 . .
C100 C105 H105 120.0 . .
N1S C1S C2S 175(5) . .
C1S C2S H2S1 107.6 . .
C1S C2S H2S2 110.0 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 110.9 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 176(6) . .
C3S C4S H4S1 110.6 . .
C3S C4S H4S2 108.8 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.0 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O5 S3 O6 114.3(18) . .
O5 S3 N201 71(2) . 2_545
O6 S3 N201 162.7(18) . 2_545
O5 S3 N201 118.2(19) . .
O6 S3 N201 105.5(16) . .
N201 S3 N201 59(2) 2_545 .
O5 S3 C3A 107.8(15) . .
O6 S3 C3A 100.7(13) . .
N201 S3 C3A 92.8(17) 2_545 .
N201 S3 C3A 108.9(15) . .
S3 O5 N201 58(2) . 2_545
S3 N201 N201 62(2) 2_545 2_545
S3 N201 S3 121(2) 2_545 .
N201 N201 S3 58.2(9) 2_545 .
S3 N201 O5 50.6(11) 2_545 2_545
N201 N201 O5 104(3) 2_545 2_545
S3 N201 O5 148(3) . 2_545
F2B C3A F3B 102.7(18) . .
F2B C3A F1B 108.6(18) . .
F3B C3A F1B 113.4(19) . .
F2B C3A S3 112.6(15) . .
F3B C3A S3 112.9(16) . .
F1B C3A S3 106.8(14) . .
O9 S5 O10 124(2) . .
O9 S5 N102 105(2) . .
O10 S5 N102 109(2) . .
O9 S5 C5A 106.0(19) . .
O10 S5 C5A 102.9(19) . .
N102 S5 C5A 108.5(18) . .
O11 S6 O12 133(3) . .
O11 S6 N102 111(2) . .
O12 S6 N102 108(2) . .
O11 S6 C6A 84(5) . .
O12 S6 C6A 114(5) . .
N102 S6 C6A 101(4) . .
F2C C5A F1C 107(3) . .
F2C C5A S5 105(2) . .
F1C C5A S5 106(2) . .
S6 N102 S5 123(2) . .
F4C C6A S6 121(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C20 1.94(2) .
Co1 C57 1.94(2) .
Co1 C90 2.01(3) .
Co1 C58 2.05(2) .
Co1 C89 2.04(3) .
Co1 C91 2.04(2) .
Co1 C19 2.05(2) .
Co1 C85 2.04(3) .
Co1 C88 2.08(3) .
Co1 C87 2.09(3) .
Co1 C84 2.09(3) .
Co1 C86 2.08(3) .
Cd1 O20 2.211(14) .
Cd1 N4 2.31(2) .
Cd1 N4' 2.33(3) .
Cd1 O24 2.345(14) .
Cd1 N8 2.352(11) 2_756
Cd1 N7 2.40(2) 2_756
Cd1 N3 2.418(17) .
Cd2 O22 2.277(14) .
Cd2 N1 2.345(11) .
Cd2 O23 2.365(14) .
Cd2 N5 2.371(11) 2_756
Cd2 N6 2.387(19) 2_756
Cd2 N2 2.427(17) .
N1 C2 1.345(4) .
N1 C6 1.348(4) .
N2 C1 1.27(3) .
N2 C7 1.39(2) .
N3 C33 1.26(3) .
N3 C31 1.45(2) .
N5 C39 1.344(4) .
N5 C43 1.346(4) .
N5 Cd2 2.371(11) 2_756
N6 C44 1.30(3) .
N6 C45 1.44(2) .
N6 Cd2 2.387(19) 2_756
N7 C71 1.31(3) .
N7 C69 1.40(2) .
N7 Cd1 2.40(2) 2_756
N8 C72 1.345(4) .
N8 C76 1.346(4) .
N8 Cd1 2.352(11) 2_756
C2 C3 1.380(4) .
C2 H2 0.9500 .
C3 C4 1.375(4) .
C3 H3 0.9500 .
C4 C5 1.383(4) .
C4 H4 0.9500 .
C5 C6 1.391(4) .
C5 H5 0.9500 .
C6 C1 1.496(16) .
C1 H1 0.9500 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 C13 1.524(14) .
C12 H12 0.9500 .
C13 C14' 1.357(18) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C13 C18' 1.397(18) .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C15' 1.379(18) .
C16 C17 1.3900 .
C16 C17' 1.429(18) .
C16 C19 1.48(2) .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C14' C15' 1.378(19) .
C14' H14' 0.9500 .
C15' H15' 0.9500 .
C18' C17' 1.411(19) .
C18' H18' 0.9500 .
C17' H17' 0.9500 .
C19 C20 1.51(2) .
C19 C58 1.53(3) .
C20 C57 1.43(3) .
C20 C21 1.49(2) .
C21 C26' 1.358(18) .
C21 C22' 1.376(17) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25' 1.382(17) .
C24 C25 1.3900 .
C24 C23' 1.426(17) .
C24 C27 1.522(11) .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C22' C23' 1.395(18) .
C22' H22' 0.9500 .
C23' H23' 0.9500 .
C25' C26' 1.389(18) .
C25' H25' 0.9500 .
C26' H26' 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C32 H32 0.9500 .
C33 C34' 1.43(4) .
C33 C34 1.46(3) .
C33 H33 0.9500 .
C34 N4 1.346(4) .
C34 C35 1.381(4) .
C35 C36 1.375(4) .
C35 H35 0.9500 .
C36 C37 1.382(4) .
C36 H36 0.9500 .
C37 C38 1.391(4) .
C37 H37 0.9500 .
C38 N4 1.347(4) .
C38 H38 0.9500 .
C34' N4' 1.345(8) .
C34' C35' 1.382(8) .
C35' C36' 1.381(9) .
C35' H35' 0.9500 .
C36' C37' 1.388(9) .
C36' H36' 0.9500 .
C37' C38' 1.395(9) .
C37' H37' 0.9500 .
C38' N4' 1.350(9) .
C38' H38' 0.9500 .
C39 C40 1.383(4) .
C39 H39 0.9500 .
C40 C41 1.374(4) .
C40 H40 0.9500 .
C41 C42 1.382(4) .
C41 H41 0.9500 .
C42 C43 1.392(4) .
C42 H42 0.9500 .
C43 C44 1.47(3) .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C51 1.521(12) .
C50 H50 0.9500 .
C51 C56' 1.358(18) .
C51 C52' 1.376(18) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C53' 1.387(18) .
C54 C55 1.3900 .
C54 C55' 1.410(18) .
C54 C57 1.50(2) .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
C52' C53' 1.393(19) .
C52' H52' 0.9500 .
C53' H53' 0.9500 .
C55' C56' 1.376(19) .
C55' H55' 0.9500 .
C56' H56' 0.9500 .
C57 C58 1.48(2) .
C58 C59 1.506(15) .
C59 C60' 1.375(18) .
C59 C64' 1.381(17) .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 C61' 1.417(17) .
C62 C63' 1.423(17) .
C62 C65 1.509(13) .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 H64 0.9500 .
C60' C61' 1.397(18) .
C60' H60' 0.9500 .
C61' H61' 0.9500 .
C63' C64' 1.393(18) .
C63' H63' 0.9500 .
C64' H64' 0.9500 .
C65 C66 1.3900 .
C65 C70 1.3900 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 C69 1.3900 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C70 H70 0.9500 .
C71 C72 1.45(3) .
C71 H71 0.9500 .
C72 C73 1.381(4) .
C73 C74 1.376(4) .
C73 H73 0.9500 .
C74 C75 1.381(4) .
C74 H74 0.9500 .
C75 C76 1.392(4) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 O20 1.27(2) .
C77 C78 1.38(3) .
C77 C81 1.50(3) .
C78 O24 1.27(3) .
C78 C79 1.47(2) .
C79 O23 1.29(3) .
C79 C80 1.48(3) .
C80 O22 1.28(2) .
C80 C81 1.43(3) .
C81 O21 1.225(19) .
C82 C86 1.4200 .
C82 C83 1.4200 .
C82 H82 0.9500 .
C83 C84 1.4200 .
C83 H83 0.9500 .
C84 C85 1.4200 .
C84 H84 0.9500 .
C85 C86 1.4200 .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C91 1.4200 .
C87 C88 1.4200 .
C87 H87 0.9500 .
C88 C89 1.4200 .
C88 H88 0.9500 .
C89 C90 1.4200 .
C89 H89 0.9500 .
C90 C91 1.4200 .
C90 H90 0.9500 .
C91 H91 0.9500 .
S2 O4 1.425(11) .
S2 O3 1.431(12) .
S2 N200 1.629(12) .
S2 C2A 1.831(9) .
S1 O1 1.424(12) .
S1 O2 1.439(12) .
S1 N200 1.623(12) .
S1 C1A 1.826(9) .
C2A F6A 1.296(17) .
C2A F4A 1.326(17) .
C2A F5A 1.343(17) .
F1A C1A 1.312(17) .
F2A C1A 1.323(17) .
F3A C1A 1.306(17) .
S2' O4' 1.425(18) .
S2' O3' 1.430(18) .
S2' N202 1.650(18) .
S2' C2A' 1.829(17) .
S1' O1' 1.424(18) .
S1' O2' 1.447(18) .
S1' N202 1.628(17) .
S1' C1A' 1.829(17) .
F3A' C1A' 1.337(18) .
C1A' F1A' 1.308(18) .
C1A' F2A' 1.330(18) .
C2A' F5A' 1.316(18) .
C2A' F6A' 1.326(18) .
C2A' F4A' 1.331(18) .
C100 C101 1.3900 .
C100 C105 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 H105 0.9500 .
N1S C1S 1.136(18) .
C1S C2S 1.471(19) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.156(18) .
C3S C4S 1.482(19) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
S3 O5 1.419(12) .
S3 O6 1.454(12) .
S3 N201 1.56(4) 2_545
S3 N201 1.633(12) .
S3 C3A 1.822(9) .
O5 N201 1.74(4) 2_545
F1B C3A 1.317(16) .
N201 S3 1.56(4) 2_545
N201 N201 1.59(7) 2_545
N201 O5 1.74(4) 2_545
F2B C3A 1.306(16) .
C3A F3B 1.309(17) .
S5 O9 1.420(12) .
S5 O10 1.427(12) .
S5 N102 1.650(12) .
S5 C5A 1.831(10) .
S6 O11 1.415(12) .
S6 O12 1.421(12) .
S6 N102 1.648(12) .
S6 C6A 1.65(12) .
C5A F2C 1.325(19) .
C5A F1C 1.324(19) .
C6A F4C 1.39(10) .
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
C6 N1 C2 C3 2(4) . .
Cd2 N1 C2 C3 -177.0(19) . .
N1 C2 C3 C4 2(4) . .
C2 C3 C4 C5 -6(4) . .
C3 C4 C5 C6 7(4) . .
C2 N1 C6 C5 -1(4) . .
Cd2 N1 C6 C5 178.4(19) . .
C2 N1 C6 C1 179(2) . .
Cd2 N1 C6 C1 -2(3) . .
C4 C5 C6 N1 -4(4) . .
C4 C5 C6 C1 176(2) . .
C7 N2 C1 C6 -177.0(19) . .
Cd2 N2 C1 C6 11(3) . .
N1 C6 C1 N2 -7(3) . .
C5 C6 C1 N2 173(2) . .
C1 N2 C7 C8 -48(2) . .
Cd2 N2 C7 C8 121.7(12) . .
C1 N2 C7 C12 128.8(17) . .
Cd2 N2 C7 C12 -61.1(18) . .
C12 C7 C8 C9 0.0 . .
N2 C7 C8 C9 177.2(16) . .
C7 C8 C9 C10 0.0 . .
C8 C9 C10 C11 0.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 C13 179.7(14) . .
C10 C11 C12 C7 0.0 . .
C13 C11 C12 C7 -179.7(14) . .
C8 C7 C12 C11 0.0 . .
N2 C7 C12 C11 -177.2(16) . .
C12 C11 C13 C14' -23(2) . .
C10 C11 C13 C14' 157(2) . .
C12 C11 C13 C14 34.0(17) . .
C10 C11 C13 C14 -145.7(14) . .
C12 C11 C13 C18 -148.8(13) . .
C10 C11 C13 C18 31.5(19) . .
C12 C11 C13 C18' 159.7(18) . .
C10 C11 C13 C18' -20(2) . .
C14' C13 C14 C15 -79.4(18) . .
C18 C13 C14 C15 0.0 . .
C18' C13 C14 C15 48.7(15) . .
C11 C13 C14 C15 177.2(14) . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C15' 67.3(19) . .
C14 C15 C16 C17 0.0 . .
C14 C15 C16 C17' -39.0(17) . .
C14 C15 C16 C19 -175.8(16) . .
C15' C16 C17 C18 -44.6(16) . .
C15 C16 C17 C18 0.0 . .
C17' C16 C17 C18 71(2) . .
C19 C16 C17 C18 175.6(17) . .
C16 C17 C18 C13 0.0 . .
C14' C13 C18 C17 49.4(16) . .
C14 C13 C18 C17 0.0 . .
C18' C13 C18 C17 -84.0(18) . .
C11 C13 C18 C17 -177.2(14) . .
C14 C13 C14' C15' 75(3) . .
C18 C13 C14' C15' -45(3) . .
C18' C13 C14' C15' -2(4) . .
C11 C13 C14' C15' -179(2) . .
C13 C14' C15' C16 -6(5) . .
C17 C16 C15' C14' 52(4) . .
C15 C16 C15' C14' -75(4) . .
C17' C16 C15' C14' 13(4) . .
C19 C16 C15' C14' -172(3) . .
C14' C13 C18' C17' 1(4) . .
C14 C13 C18' C17' -49(3) . .
C18 C13 C18' C17' 67(2) . .
C11 C13 C18' C17' 178(2) . .
C13 C18' C17' C16 8(5) . .
C15' C16 C17' C18' -14(4) . .
C17 C16 C17' C18' -87(4) . .
C15 C16 C17' C18' 37(4) . .
C19 C16 C17' C18' 171(3) . .
C15' C16 C19 C20 22(4) . .
C17 C16 C19 C20 148(3) . .
C15 C16 C19 C20 -36(4) . .
C17' C16 C19 C20 -163(3) . .
C15' C16 C19 C58 -146(3) . .
C17 C16 C19 C58 -20(3) . .
C15 C16 C19 C58 156(2) . .
C17' C16 C19 C58 29(3) . .
C15' C16 C19 Co1 -60(3) . .
C17 C16 C19 Co1 66(2) . .
C15 C16 C19 Co1 -118.8(15) . .
C17' C16 C19 Co1 114(2) . .
C16 C19 C20 C57 -173(3) . .
C58 C19 C20 C57 -2(2) . .
Co1 C19 C20 C57 -67.3(12) . .
C16 C19 C20 C21 23(5) . .
C58 C19 C20 C21 -166(2) . .
Co1 C19 C20 C21 128(3) . .
C16 C19 C20 Co1 -105(3) . .
C58 C19 C20 Co1 65.8(12) . .
C57 C20 C21 C26' 44(4) . .
C19 C20 C21 C26' -160(3) . .
Co1 C20 C21 C26' -59(3) . .
C57 C20 C21 C22' -147(3) . .
C19 C20 C21 C22' 9(4) . .
Co1 C20 C21 C22' 109(3) . .
C57 C20 C21 C22 159(3) . .
C19 C20 C21 C22 -44(3) . .
Co1 C20 C21 C22 56(2) . .
C57 C20 C21 C26 -15(3) . .
C19 C20 C21 C26 142(3) . .
Co1 C20 C21 C26 -118(2) . .
C26' C21 C22 C23 -52.0(14) . .
C22' C21 C22 C23 83.3(17) . .
C26 C21 C22 C23 0.0 . .
C20 C21 C22 C23 -173.8(16) . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25' 42.5(16) . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C23' -70.7(18) . .
C22 C23 C24 C27 179.8(15) . .
C25' C24 C25 C26 -69.1(17) . .
C23 C24 C25 C26 0.0 . .
C23' C24 C25 C26 38.9(15) . .
C27 C24 C25 C26 -179.8(15) . .
C24 C25 C26 C21 0.0 . .
C26' C21 C26 C25 77.6(16) . .
C22' C21 C26 C25 -47.3(16) . .
C22 C21 C26 C25 0.0 . .
C20 C21 C26 C25 174.0(16) . .
C26' C21 C22' C23' -8(4) . .
C22 C21 C22' C23' -69(3) . .
C26 C21 C22' C23' 47(3) . .
C20 C21 C22' C23' -175(3) . .
C21 C22' C23' C24 -6(5) . .
C25' C24 C23' C22' 9(5) . .
C23 C24 C23' C22' 86(4) . .
C25 C24 C23' C22' -38(4) . .
C27 C24 C23' C22' -178(3) . .
C23 C24 C25' C26' -39(4) . .
C25 C24 C25' C26' 87(4) . .
C23' C24 C25' C26' 1(5) . .
C27 C24 C25' C26' -172(3) . .
C22' C21 C26' C25' 16(5) . .
C22 C21 C26' C25' 55(3) . .
C26 C21 C26' C25' -66(3) . .
C20 C21 C26' C25' -176(3) . .
C24 C25' C26' C21 -12(5) . .
C25' C24 C27 C28 -34(3) . .
C23 C24 C27 C28 -158.1(14) . .
C25 C24 C27 C28 22(2) . .
C23' C24 C27 C28 154(2) . .
C25' C24 C27 C32 146(2) . .
C23 C24 C27 C32 22(2) . .
C25 C24 C27 C32 -158.3(15) . .
C23' C24 C27 C32 -26(3) . .
C32 C27 C28 C29 0.0 . .
C24 C27 C28 C29 -180.0(15) . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C29 C30 C31 N3 -176.0(16) . .
C33 N3 C31 C32 -136.3(17) . .
Cd1 N3 C31 C32 54.9(17) . .
C33 N3 C31 C30 40(2) . .
Cd1 N3 C31 C30 -129.1(11) . .
C30 C31 C32 C27 0.0 . .
N3 C31 C32 C27 176.2(15) . .
C28 C27 C32 C31 0.0 . .
C24 C27 C32 C31 180.0(16) . .
C31 N3 C33 C34' 174(3) . .
Cd1 N3 C33 C34' -16(4) . .
C31 N3 C33 C34 -171(3) . .
Cd1 N3 C33 C34 0(3) . .
N3 C33 C34 N4 3(5) . .
C34' C33 C34 N4 91(13) . .
N3 C33 C34 C35 -180(3) . .
C34' C33 C34 C35 -92(14) . .
N4 C34 C35 C36 -7(6) . .
C33 C34 C35 C36 176(4) . .
C34 C35 C36 C37 2(6) . .
C35 C36 C37 C38 1(6) . .
C36 C37 C38 N4 0(6) . .
C35 C34 N4 C38 8(6) . .
C33 C34 N4 C38 -175(3) . .
C35 C34 N4 Cd1 179(3) . .
C33 C34 N4 Cd1 -4(4) . .
C37 C38 N4 C34 -5(6) . .
C37 C38 N4 Cd1 -175(3) . .
N3 C33 C34' N4' 13(6) . .
C34 C33 C34' N4' -87(14) . .
N3 C33 C34' C35' -172(4) . .
C34 C33 C34' C35' 88(14) . .
N4' C34' C35' C36' -8(7) . .
C33 C34' C35' C36' 178(5) . .
C34' C35' C36' C37' 18(6) . .
C35' C36' C37' C38' -22(6) . .
C36' C37' C38' N4' 17(6) . .
C35' C34' N4' C38' 2(8) . .
C33 C34' N4' C38' 177(4) . .
C35' C34' N4' Cd1 -177(4) . .
C33 C34' N4' Cd1 -2(6) . .
C37' C38' N4' C34' -7(7) . .
C37' C38' N4' Cd1 173(3) . .
C43 N5 C39 C40 -4(4) . .
Cd2 N5 C39 C40 -166(2) 2_756 .
N5 C39 C40 C41 7(4) . .
C39 C40 C41 C42 -6(4) . .
C40 C41 C42 C43 4(4) . .
C39 N5 C43 C42 1(4) . .
Cd2 N5 C43 C42 165(2) 2_756 .
C39 N5 C43 C44 174(2) . .
Cd2 N5 C43 C44 -22(3) 2_756 .
C41 C42 C43 N5 -1(4) . .
C41 C42 C43 C44 -174(2) . .
C45 N6 C44 C43 -179.1(19) . .
Cd2 N6 C44 C43 10(3) 2_756 .
N5 C43 C44 N6 8(4) . .
C42 C43 C44 N6 -179(2) . .
C44 N6 C45 C46 -43(2) . .
Cd2 N6 C45 C46 127.2(11) 2_756 .
C44 N6 C45 C50 136.7(18) . .
Cd2 N6 C45 C50 -53.6(17) 2_756 .
C50 C45 C46 C47 0.0 . .
N6 C45 C46 C47 179.2(17) . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C47 C48 C49 C51 -173.8(14) . .
C48 C49 C50 C45 0.0 . .
C51 C49 C50 C45 173.9(14) . .
C46 C45 C50 C49 0.0 . .
N6 C45 C50 C49 -179.2(16) . .
C50 C49 C51 C56' -162.0(19) . .
C48 C49 C51 C56' 12(2) . .
C50 C49 C51 C52' 27(2) . .
C48 C49 C51 C52' -158.8(18) . .
C50 C49 C51 C52 -42.3(17) . .
C48 C49 C51 C52 131.6(13) . .
C50 C49 C51 C56 136.5(13) . .
C48 C49 C51 C56 -49.6(17) . .
C56' C51 C52 C53 -53.3(15) . .
C52' C51 C52 C53 74.4(15) . .
C56 C51 C52 C53 0.0 . .
C49 C51 C52 C53 178.8(14) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C53' -67.7(17) . .
C52 C53 C54 C55 0.0 . .
C52 C53 C54 C55' 45.5(16) . .
C52 C53 C54 C57 177.6(17) . .
C53' C54 C55 C56 49.0(15) . .
C53 C54 C55 C56 0.0 . .
C55' C54 C55 C56 -66.9(17) . .
C57 C54 C55 C56 -177.6(17) . .
C54 C55 C56 C51 0.0 . .
C56' C51 C56 C55 78.5(16) . .
C52' C51 C56 C55 -57.0(15) . .
C52 C51 C56 C55 0.0 . .
C49 C51 C56 C55 -178.8(14) . .
C56' C51 C52' C53' 13(4) . .
C52 C51 C52' C53' -65(2) . .
C56 C51 C52' C53' 58(3) . .
C49 C51 C52' C53' -177(2) . .
C55 C54 C53' C52' -47(3) . .
C53 C54 C53' C52' 80(3) . .
C55' C54 C53' C52' 1(4) . .
C57 C54 C53' C52' -176(3) . .
C51 C52' C53' C54 -9(5) . .
C53' C54 C55' C56' 5(4) . .
C55 C54 C55' C56' 79(4) . .
C53 C54 C55' C56' -48(4) . .
C57 C54 C55' C56' -178(3) . .
C52' C51 C56' C55' -9(4) . .
C52 C51 C56' C55' 51(3) . .
C56 C51 C56' C55' -70(3) . .
C49 C51 C56' C55' -178(2) . .
C54 C55' C56' C51 -1(5) . .
C21 C20 C57 C54 -9(5) . .
C19 C20 C57 C54 -171(3) . .
Co1 C20 C57 C54 118(3) . .
C21 C20 C57 C58 164(3) . .
C19 C20 C57 C58 2(2) . .
Co1 C20 C57 C58 -68.9(15) . .
C21 C20 C57 Co1 -127(3) . .
C19 C20 C57 Co1 70.4(13) . .
C53' C54 C57 C20 143(3) . .
C55 C54 C57 C20 27(3) . .
C53 C54 C57 C20 -151(2) . .
C55' C54 C57 C20 -34(4) . .
C53' C54 C57 C58 -27(4) . .
C55 C54 C57 C58 -144(3) . .
C53 C54 C57 C58 39(3) . .
C55' C54 C57 C58 156(3) . .
C53' C54 C57 Co1 -123(2) . .
C55 C54 C57 Co1 120.7(15) . .
C53 C54 C57 Co1 -57(2) . .
C55' C54 C57 Co1 60(2) . .
C20 C57 C58 C19 -2(2) . .
C54 C57 C58 C19 172(2) . .
Co1 C57 C58 C19 -67.3(12) . .
C20 C57 C58 C59 176(3) . .
C54 C57 C58 C59 -11(6) . .
Co1 C57 C58 C59 110(3) . .
C20 C57 C58 Co1 65.7(13) . .
C54 C57 C58 Co1 -121(3) . .
C16 C19 C58 C57 174(2) . .
C20 C19 C58 C57 1(2) . .
Co1 C19 C58 C57 63.7(14) . .
C16 C19 C58 C59 -4(4) . .
C20 C19 C58 C59 -176(2) . .
Co1 C19 C58 C59 -114(3) . .
C16 C19 C58 Co1 110(2) . .
C20 C19 C58 Co1 -62.3(13) . .
C57 C58 C59 C60' 151(3) . .
C19 C58 C59 C60' -33(4) . .
Co1 C58 C59 C60' -123(2) . .
C57 C58 C59 C64' -21(4) . .
C19 C58 C59 C64' 156(3) . .
Co1 C58 C59 C64' 66(2) . .
C57 C58 C59 C60 -138(3) . .
C19 C58 C59 C60 39(3) . .
Co1 C58 C59 C60 -51(2) . .
C57 C58 C59 C64 42(4) . .
C19 C58 C59 C64 -142(2) . .
Co1 C58 C59 C64 128.4(15) . .
C60' C59 C60 C61 -77.2(14) . .
C64' C59 C60 C61 54.9(14) . .
C64 C59 C60 C61 0.0 . .
C58 C59 C60 C61 179.2(15) . .
C59 C60 C61 C62 0.0 . .
C60 C61 C62 C63 0.0 . .
C60 C61 C62 C61' 63.8(14) . .
C60 C61 C62 C63' -47.3(13) . .
C60 C61 C62 C65 -179.3(13) . .
C61 C62 C63 C64 0.0 . .
C61' C62 C63 C64 -49.9(14) . .
C63' C62 C63 C64 67.4(15) . .
C65 C62 C63 C64 179.3(13) . .
C62 C63 C64 C59 0.0 . .
C60' C59 C64 C63 59.8(13) . .
C64' C59 C64 C63 -78.8(13) . .
C60 C59 C64 C63 0.0 . .
C58 C59 C64 C63 -179.3(15) . .
C64' C59 C60' C61' -9(4) . .
C60 C59 C60' C61' 68(2) . .
C64 C59 C60' C61' -55(3) . .
C58 C59 C60' C61' -178(2) . .
C59 C60' C61' C62 0(5) . .
C63 C62 C61' C60' 55(4) . .
C61 C62 C61' C60' -74(4) . .
C63' C62 C61' C60' 7(4) . .
C65 C62 C61' C60' 180(3) . .
C63 C62 C63' C64' -76(3) . .
C61 C62 C63' C64' 50(3) . .
C61' C62 C63' C64' -7(4) . .
C65 C62 C63' C64' -180(3) . .
C60' C59 C64' C63' 9(4) . .
C60 C59 C64' C63' -52(3) . .
C64 C59 C64' C63' 69(2) . .
C58 C59 C64' C63' 178(2) . .
C62 C63' C64' C59 0(5) . .
C63 C62 C65 C66 158.0(12) . .
C61 C62 C65 C66 -22.7(17) . .
C61' C62 C65 C66 49(3) . .
C63' C62 C65 C66 -139(2) . .
C63 C62 C65 C70 -25.9(17) . .
C61 C62 C65 C70 153.4(12) . .
C61' C62 C65 C70 -135(2) . .
C63' C62 C65 C70 37(2) . .
C70 C65 C66 C67 0.0 . .
C62 C65 C66 C67 176.1(15) . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C67 C68 C69 N7 176.6(17) . .
C71 N7 C69 C70 -135.5(16) . .
Cd1 N7 C69 C70 55.5(16) 2_756 .
C71 N7 C69 C68 48(2) . .
Cd1 N7 C69 C68 -121.2(12) 2_756 .
C68 C69 C70 C65 0.0 . .
N7 C69 C70 C65 -176.9(16) . .
C66 C65 C70 C69 0.0 . .
C62 C65 C70 C69 -176.1(14) . .
C69 N7 C71 C72 172.7(17) . .
Cd1 N7 C71 C72 -17(2) 2_756 .
C76 N8 C72 C73 7(3) . .
Cd1 N8 C72 C73 -162.9(18) 2_756 .
C76 N8 C72 C71 -175.1(19) . .
Cd1 N8 C72 C71 15(2) 2_756 .
N7 C71 C72 N8 1(3) . .
N7 C71 C72 C73 180(2) . .
N8 C72 C73 C74 -7(4) . .
C71 C72 C73 C74 175(2) . .
C72 C73 C74 C75 4(4) . .
C73 C74 C75 C76 -2(4) . .
C72 N8 C76 C75 -4(3) . .
Cd1 N8 C76 C75 164.2(18) 2_756 .
C74 C75 C76 N8 2(4) . .
O20 C77 C78 O24 -2(4) . .
C81 C77 C78 O24 -178(2) . .
O20 C77 C78 C79 -180(2) . .
C81 C77 C78 C79 4(3) . .
O24 C78 C79 O23 -3(5) . .
C77 C78 C79 O23 174(2) . .
O24 C78 C79 C80 -178(2) . .
C77 C78 C79 C80 -1(3) . .
O23 C79 C80 O22 1(3) . .
C78 C79 C80 O22 176(2) . .
O23 C79 C80 C81 -178(2) . .
C78 C79 C80 C81 -3(3) . .
O22 C80 C81 O21 1(3) . .
C79 C80 C81 O21 179.9(18) . .
O22 C80 C81 C77 -174(2) . .
C79 C80 C81 C77 4.9(19) . .
O20 C77 C81 O21 4(3) . .
C78 C77 C81 O21 179.4(19) . .
O20 C77 C81 C80 179(2) . .
C78 C77 C81 C80 -6(2) . .
C86 C82 C83 C84 0.0 . .
Co1 C82 C83 C84 57.9(10) . .
C86 C82 C83 Co1 -57.9(10) . .
C82 C83 C84 C85 0.0 . .
Co1 C83 C84 C85 59.4(11) . .
C82 C83 C84 Co1 -59.4(11) . .
C83 C84 C85 C86 0.0 . .
Co1 C84 C85 C86 62.2(14) . .
C83 C84 C85 Co1 -62.2(14) . .
C84 C85 C86 C82 0.0 . .
Co1 C85 C86 C82 62.4(9) . .
C84 C85 C86 Co1 -62.4(9) . .
C83 C82 C86 C85 0.0 . .
Co1 C82 C86 C85 -59.7(14) . .
C83 C82 C86 Co1 59.7(14) . .
C91 C87 C88 C89 0.0 . .
Co1 C87 C88 C89 -57.6(13) . .
C91 C87 C88 Co1 57.6(13) . .
C87 C88 C89 C90 0.0 . .
Co1 C88 C89 C90 -59.0(9) . .
C87 C88 C89 Co1 59.0(9) . .
C88 C89 C90 C91 0.0 . .
Co1 C89 C90 C91 -61.0(13) . .
C88 C89 C90 Co1 61.0(13) . .
C89 C90 C91 C87 0.0 . .
Co1 C90 C91 C87 -60.9(11) . .
C89 C90 C91 Co1 60.9(11) . .
C88 C87 C91 C90 0.0 . .
Co1 C87 C91 C90 58.8(11) . .
C88 C87 C91 Co1 -58.8(11) . .
C78 C77 O20 Cd1 9(3) . .
C81 C77 O20 Cd1 -175.2(16) . .
C81 C80 O22 Cd2 174.3(17) . .
C79 C80 O22 Cd2 -5(2) . .
C78 C79 O23 Cd2 -171(3) . .
C80 C79 O23 Cd2 3(3) . .
C77 C78 O24 Cd1 -5(3) . .
C79 C78 O24 Cd1 171(3) . .
O1 S1 N200 S2 33(3) . .
O2 S1 N200 S2 165(2) . .
C1A S1 N200 S2 -86(2) . .
O4 S2 N200 S1 -105(2) . .
O3 S2 N200 S1 32(3) . .
C2A S2 N200 S1 143(2) . .
O4 S2 C2A F6A 68(2) . .
O3 S2 C2A F6A -60(2) . .
N200 S2 C2A F6A -179(2) . .
O4 S2 C2A F4A -58(2) . .
O3 S2 C2A F4A 174(2) . .
N200 S2 C2A F4A 55(2) . .
O4 S2 C2A F5A -176(2) . .
O3 S2 C2A F5A 56(2) . .
N200 S2 C2A F5A -63(2) . .
O1 S1 C1A F3A -50(2) . .
O2 S1 C1A F3A -174(2) . .
N200 S1 C1A F3A 74(2) . .
O1 S1 C1A F1A 68(2) . .
O2 S1 C1A F1A -56(2) . .
N200 S1 C1A F1A -168(2) . .
O1 S1 C1A F2A -167(2) . .
O2 S1 C1A F2A 69(2) . .
N200 S1 C1A F2A -43(2) . .
O1' S1' N202 S2' 49(4) . .
O2' S1' N202 S2' -80(3) . .
C1A' S1' N202 S2' 175(3) . .
O4' S2' N202 S1' 5(4) . .
O3' S2' N202 S1' 138(3) . .
C2A' S2' N202 S1' -110(3) . .
O1' S1' C1A' F1A' 47(4) . .
O2' S1' C1A' F1A' 168(3) . .
N202 S1' C1A' F1A' -81(3) . .
O1' S1' C1A' F2A' 172(3) . .
O2' S1' C1A' F2A' -67(3) . .
N202 S1' C1A' F2A' 44(3) . .
O1' S1' C1A' F3A' -74(4) . .
O2' S1' C1A' F3A' 47(3) . .
N202 S1' C1A' F3A' 158(3) . .
O4' S2' C2A' F5A' 66(4) . .
O3' S2' C2A' F5A' -64(3) . .
N202 S2' C2A' F5A' -177(3) . .
O4' S2' C2A' F6A' -56(4) . .
O3' S2' C2A' F6A' 175(3) . .
N202 S2' C2A' F6A' 61(3) . .
O4' S2' C2A' F4A' -174(3) . .
O3' S2' C2A' F4A' 56(3) . .
N202 S2' C2A' F4A' -57(3) . .
C105 C100 C101 C102 0.0 . .
C100 C101 C102 C103 0.0 . .
C101 C102 C103 C104 0.0 . .
C102 C103 C104 C105 0.0 . .
C103 C104 C105 C100 0.0 . .
C101 C100 C105 C104 0.0 . .
O6 S3 O5 N201 -162(2) . 2_545
N201 S3 O5 N201 -37(3) . 2_545
C3A S3 O5 N201 86.8(18) . 2_545
O5 S3 N201 S3 42(4) . 2_545
O6 S3 N201 S3 171(3) . 2_545
N201 S3 N201 S3 -0.001(4) 2_545 2_545
C3A S3 N201 S3 -82(3) . 2_545
O5 S3 N201 N201 42(4) . 2_545
O6 S3 N201 N201 171(3) . 2_545
C3A S3 N201 N201 -82(3) . 2_545
O5 S3 N201 O5 105(5) . 2_545
O6 S3 N201 O5 -126(5) . 2_545
N201 S3 N201 O5 64(5) 2_545 2_545
C3A S3 N201 O5 -18(6) . 2_545
O5 S3 C3A F2B -38(2) . .
O6 S3 C3A F2B -158(2) . .
N201 S3 C3A F2B 33(2) 2_545 .
N201 S3 C3A F2B 92(2) . .
O5 S3 C3A F3B -154(2) . .
O6 S3 C3A F3B 86(2) . .
N201 S3 C3A F3B -83(2) 2_545 .
N201 S3 C3A F3B -24(2) . .
O5 S3 C3A F1B 81(2) . .
O6 S3 C3A F1B -39(2) . .
N201 S3 C3A F1B 152.1(19) 2_545 .
N201 S3 C3A F1B -149(2) . .
O9 S5 C5A F2C -67(3) . .
O10 S5 C5A F2C 161(3) . .
N102 S5 C5A F2C 45(3) . .
O9 S5 C5A F1C -180(3) . .
O10 S5 C5A F1C 48(3) . .
N102 S5 C5A F1C -68(3) . .
O11 S6 N102 S5 -28(5) . .
O12 S6 N102 S5 124(4) . .
C6A S6 N102 S5 -116(5) . .
O9 S5 N102 S6 16(4) . .
O10 S5 N102 S6 151(4) . .
C5A S5 N102 S6 -97(4) . .
O11 S6 C6A F4C 35(7) . .
O12 S6 C6A F4C -100(8) . .
N102 S6 C6A F4C 145(7) . .
