#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:55:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179870 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016626.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_7016626
loop_
_publ_author_name
'Stephenson, Andrew'
'Ward, Michael D.'
_publ_section_title
;
 Molecular squares, cubes and chains from self-assembly of
 bis-bidentate bridging ligands with transition metal dications.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10360
_journal_page_last               10369
_journal_paper_doi               10.1039/c1dt10263j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C69 H63 B4 Cd2 F16 N21 O6 S3'
_chemical_formula_weight         1950.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.367(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.6228(8)
_cell_length_b                   11.1598(2)
_cell_length_c                   22.6321(7)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.53
_cell_volume                     8538.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53694
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.8249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.012
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.767
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         9007
_refine_ls_number_restraints     1276
_refine_ls_restrained_S_all      1.704
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1249
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3818
_refine_ls_wR_factor_ref         0.4167
_reflns_number_gt                6496
_reflns_number_total             9007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10263j.txt
_cod_data_source_block           platon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7016626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.11328(2) -0.16101(6) 0.89995(3) 0.0500(3) Uani 1 1 d D . .
N11A N 0.0778(3) -0.0513(7) 0.9527(4) 0.0570(9) Uani 1 1 d U A .
C12A C 0.0595(3) 0.0498(9) 0.9257(4) 0.0551(8) Uani 1 1 d U . .
C13A C 0.0407(3) 0.1228(9) 0.9544(4) 0.0589(9) Uani 1 1 d U A .
H13A H 0.0280 0.1912 0.9342 0.071 Uiso 1 1 calc R . .
C14A C 0.0402(3) 0.0970(10) 1.0131(4) 0.0615(10) Uani 1 1 d U . .
H14A H 0.0267 0.1465 1.0326 0.074 Uiso 1 1 calc R A .
C15A C 0.0592(3) 0.0000(9) 1.0422(4) 0.0617(10) Uani 1 1 d U A .
H15A H 0.0597 -0.0174 1.0827 0.074 Uiso 1 1 calc R . .
C16A C 0.0787(3) -0.0765(9) 1.0107(4) 0.0596(10) Uani 1 1 d U . .
H16A H 0.0920 -0.1441 1.0307 0.072 Uiso 1 1 calc R A .
N21A N 0.0775(2) 0.0489(6) 0.7804(3) 0.0449(7) Uani 1 1 d U . .
N22A N 0.0822(2) 0.0023(6) 0.8371(3) 0.0462(8) Uani 1 1 d U A .
C23A C 0.0614(3) 0.0740(8) 0.8622(4) 0.0496(8) Uani 1 1 d U A .
C24A C 0.0439(3) 0.1663(7) 0.8228(4) 0.0493(9) Uani 1 1 d U . .
H24A H 0.0279 0.2269 0.8299 0.059 Uiso 1 1 calc R A .
C25A C 0.0551(3) 0.1495(7) 0.7711(4) 0.0474(8) Uani 1 1 d U A .
H25A H 0.0485 0.1981 0.7359 0.057 Uiso 1 1 calc R . .
C26A C 0.0955(3) -0.0053(7) 0.7367(4) 0.0439(8) Uani 1 1 d U A .
H26A H 0.1224 -0.0287 0.7594 0.053 Uiso 1 1 calc R . .
H26B H 0.0967 0.0545 0.7063 0.053 Uiso 1 1 calc R . .
N31A N -0.1416(2) -0.2665(6) 0.6636(4) 0.0518(9) Uani 1 1 d U . .
C32A C -0.1217(3) -0.3664(8) 0.6920(5) 0.0515(8) Uani 1 1 d U . .
C33A C -0.1367(3) -0.4407(8) 0.7292(5) 0.0530(9) Uani 1 1 d U . .
H33A H -0.1229 -0.5086 0.7481 0.064 Uiso 1 1 calc R . .
C34A C -0.1726(3) -0.4112(8) 0.7374(5) 0.0543(9) Uani 1 1 d U . .
H34A H -0.1834 -0.4582 0.7619 0.065 Uiso 1 1 calc R . .
C35A C -0.1922(3) -0.3077(8) 0.7074(5) 0.0547(10) Uani 1 1 d U . .
H35A H -0.2164 -0.2858 0.7116 0.066 Uiso 1 1 calc R . .
C36A C -0.1759(3) -0.2410(8) 0.6730(5) 0.0533(9) Uani 1 1 d U . .
H36A H -0.1893 -0.1724 0.6543 0.064 Uiso 1 1 calc R . .
N41A N -0.0367(2) -0.3695(6) 0.6424(4) 0.0497(8) Uani 1 1 d U . .
N42A N -0.0701(2) -0.3180(6) 0.6460(4) 0.0495(8) Uani 1 1 d U . .
C43A C -0.0838(3) -0.3917(8) 0.6813(4) 0.0509(8) Uani 1 1 d U . .
C44A C -0.0591(3) -0.4911(8) 0.7004(5) 0.0531(9) Uani 1 1 d U . .
H44A H -0.0616 -0.5543 0.7257 0.064 Uiso 1 1 calc R . .
C45A C -0.0309(3) -0.4733(8) 0.6735(5) 0.0527(9) Uani 1 1 d U . .
H45A H -0.0102 -0.5260 0.6761 0.063 Uiso 1 1 calc R . .
C46A C -0.0154(3) -0.3149(8) 0.6040(4) 0.0483(8) Uani 1 1 d U . .
H46A H -0.0322 -0.2554 0.5772 0.058 Uiso 1 1 calc R . .
H46B H -0.0095 -0.3760 0.5777 0.058 Uiso 1 1 calc R . .
C51A C 0.0735(3) -0.1130(7) 0.7031(4) 0.0431(8) Uani 1 1 d U . .
C52A C 0.0888(3) -0.2071(7) 0.6823(4) 0.0444(8) Uani 1 1 d U A .
H52A H 0.1158 -0.2174 0.6897 0.053 Uiso 1 1 calc R . .
C53A C 0.0602(3) -0.2893(7) 0.6483(4) 0.0451(8) Uani 1 1 d U . .
H53A H 0.0664 -0.3597 0.6315 0.054 Uiso 1 1 calc R A .
C54A C 0.0232(3) -0.2555(7) 0.6427(4) 0.0452(8) Uani 1 1 d U A .
S55A S 0.02245(6) -0.12056(18) 0.67990(9) 0.0404(5) Uani 1 1 d U A .
N11X N 0.1427(4) -0.2757(8) 0.9854(4) 0.0686(11) Uani 0.50 1 d PGDU A 1
C12X C 0.1805(4) -0.2446(9) 1.0229(7) 0.0685(10) Uani 0.50 1 d PGDU A 1
C13X C 0.1996(3) -0.3134(12) 1.0748(6) 0.0688(11) Uani 0.50 1 d PGDU A 1
H13X H 0.2248 -0.2926 1.0999 0.083 Uiso 0.50 1 calc PR A 1
C14X C 0.1809(4) -0.4134(11) 1.0893(4) 0.0689(11) Uani 0.50 1 d PGDU A 1
H14X H 0.1937 -0.4595 1.1241 0.083 Uiso 0.50 1 calc PR A 1
C15X C 0.1431(4) -0.4445(8) 1.0518(5) 0.0686(11) Uani 0.50 1 d PGDU A 1
H15X H 0.1306 -0.5114 1.0615 0.082 Uiso 0.50 1 calc PR A 1
C16X C 0.1240(2) -0.3757(10) 0.9998(4) 0.0686(11) Uani 0.50 1 d PGDU A 1
H16X H 0.0987 -0.3965 0.9747 0.082 Uiso 0.50 1 calc PR A 1
N21X N 0.1963(3) 0.0250(9) 0.9466(5) 0.0676(11) Uani 0.50 1 d PGDU A 1
N22X N 0.1754(3) -0.0736(11) 0.9606(6) 0.0677(11) Uani 0.50 1 d PGDU A 1
C23X C 0.2019(4) -0.1388(10) 1.0103(6) 0.0684(10) Uani 0.50 1 d PGDU A 1
C24X C 0.2392(3) -0.0805(12) 1.0270(6) 0.0689(11) Uani 0.50 1 d PGDU A 1
H24X H 0.2619 -0.1044 1.0582 0.083 Uiso 0.50 1 calc PR A 1
C25X C 0.2358(3) 0.0207(10) 0.9877(6) 0.0686(11) Uani 0.50 1 d PGDU A 1
H25X H 0.2558 0.0748 0.9886 0.082 Uiso 0.50 1 calc PR A 1
C26X C 0.1751(7) 0.1318(13) 0.9138(7) 0.0662(12) Uani 0.50 1 d PDU A 1
H26C H 0.1540 0.1043 0.8777 0.079 Uiso 0.50 1 calc PR A 1
H26D H 0.1934 0.1772 0.8985 0.079 Uiso 0.50 1 calc PR A 1
N11Y N 0.1720(3) -0.0664(9) 0.9461(5) 0.0677(11) Uani 0.50 1 d PGDU A 2
C12Y C 0.1960(4) -0.1287(7) 0.9972(5) 0.0682(10) Uani 0.50 1 d PGDU A 2
C13Y C 0.2330(4) -0.0838(10) 1.0305(4) 0.0688(11) Uani 0.50 1 d PGDU A 2
H13Y H 0.2491 -0.1255 1.0647 0.083 Uiso 0.50 1 calc PR A 2
C14Y C 0.2461(3) 0.0234(11) 1.0125(5) 0.0689(11) Uani 0.50 1 d PGDU A 2
H14Y H 0.2709 0.0534 1.0347 0.083 Uiso 0.50 1 calc PR A 2
C15Y C 0.2221(3) 0.0857(8) 0.9613(6) 0.0683(11) Uani 0.50 1 d PGDU A 2
H15Y H 0.2308 0.1574 0.9493 0.082 Uiso 0.50 1 calc PR A 2
C16Y C 0.1850(3) 0.0408(9) 0.9281(4) 0.0677(11) Uani 0.50 1 d PGDU A 2
H16Y H 0.1690 0.0825 0.8939 0.081 Uiso 0.50 1 calc PR A 2
N21Y N 0.1420(3) -0.3983(10) 1.0138(5) 0.0684(11) Uani 0.50 1 d PGDU A 2
N22Y N 0.1477(4) -0.2879(11) 0.9866(5) 0.0686(11) Uani 0.50 1 d PGDU A 2
C23Y C 0.1860(5) -0.2449(9) 1.0197(8) 0.0685(10) Uani 0.50 1 d PGDU A 2
C24Y C 0.2041(3) -0.3286(12) 1.0675(7) 0.0687(11) Uani 0.50 1 d PGDU A 2
H24Y H 0.2293 -0.3225 1.0961 0.082 Uiso 0.50 1 calc PR A 2
C25Y C 0.1769(4) -0.4235(9) 1.0638(5) 0.0686(11) Uani 0.50 1 d PGDU A 2
H25Y H 0.1811 -0.4903 1.0896 0.082 Uiso 0.50 1 calc PR A 2
C26Y C 0.1111(5) -0.4913(14) 0.9919(10) 0.0679(11) Uani 0.50 1 d PDU A 2
H26E H 0.0970 -0.5005 1.0219 0.081 Uiso 0.50 1 calc PR A 2
H26F H 0.0923 -0.4668 0.9526 0.081 Uiso 0.50 1 calc PR A 2
C51 C 0.1574(6) 0.2161(16) 0.9494(8) 0.0641(13) Uani 0.50 1 d PDU . .
C52 C 0.1448(7) 0.2015(18) 1.0008(9) 0.0635(14) Uani 0.50 1 d PU . .
H52 H 0.1470 0.1290 1.0218 0.076 Uiso 0.50 1 calc PR . .
C53 C 0.1292(7) -0.7013(19) 1.0181(9) 0.0659(16) Uani 0.50 1 d PU . .
H53 H 0.1194 -0.7015 1.0516 0.079 Uiso 0.50 1 calc PR . .
C54 C 0.1288(7) -0.6042(19) 0.9842(10) 0.0665(14) Uani 0.50 1 d PU . .
S55 S 0.14831(15) 0.3637(4) 0.9251(2) 0.0516(11) Uani 0.50 1 d PU . .
B1X B 0.0563(5) 0.6631(15) 0.1165(8) 0.0936(16) Uani 0.203(7) 1 d PDU B 1
F1X F 0.0814(8) 0.655(3) 0.0819(13) 0.0940(17) Uani 0.203(7) 1 d PDU B 1
F2X F 0.0538(9) 0.7809(15) 0.1340(14) 0.0934(17) Uani 0.203(7) 1 d PDU B 1
F3X F 0.0188(6) 0.625(3) 0.0820(13) 0.0941(17) Uani 0.203(7) 1 d PDU B 1
F4X F 0.0698(9) 0.593(2) 0.1696(11) 0.0943(17) Uani 0.203(7) 1 d PDU B 1
B1Y B 0.0559(5) 0.6629(13) 0.1169(8) 0.0929(16) Uani 0.797(7) 1 d PDU B 2
F1Y F 0.0845(3) 0.5766(8) 0.1309(4) 0.0954(17) Uani 0.797(7) 1 d PDU B 2
F2Y F 0.0759(3) 0.7729(8) 0.1298(4) 0.0924(17) Uani 0.797(7) 1 d PDU B 2
F3Y F 0.0371(3) 0.6620(7) 0.0521(4) 0.0940(17) Uani 0.797(7) 1 d PDU B 2
F4Y F 0.0292(3) 0.6582(7) 0.1470(5) 0.0942(16) Uani 0.797(7) 1 d PDU B 2
B2X B 0.2339(4) 0.9716(12) 0.3032(7) 0.113(2) Uani 0.560(10) 1 d PDU C 1
F5X F 0.1933(4) 0.980(2) 0.2842(9) 0.113(2) Uani 0.560(10) 1 d PDU C 1
F6X F 0.2446(4) 0.8928(13) 0.2642(8) 0.114(2) Uani 0.560(10) 1 d PDU C 1
F7X F 0.2472(4) 0.9261(12) 0.3634(7) 0.118(2) Uani 0.560(10) 1 d PDU C 1
F8X F 0.2501(8) 1.0833(12) 0.3005(9) 0.114(2) Uani 0.560(10) 1 d PDU C 1
B2Y B 0.2340(6) 0.9737(15) 0.2821(8) 0.113(2) Uani 0.440(10) 1 d PDU C 2
F5Y F 0.1994(5) 0.971(3) 0.2970(14) 0.113(2) Uani 0.440(10) 1 d PDU C 2
F6Y F 0.2291(5) 0.9322(17) 0.2227(8) 0.114(2) Uani 0.440(10) 1 d PDU C 2
F7Y F 0.2610(5) 0.9019(16) 0.3247(10) 0.115(2) Uani 0.440(10) 1 d PDU C 2
F8Y F 0.2489(10) 1.0886(14) 0.2879(12) 0.113(2) Uani 0.440(10) 1 d PDU C 2
C11M C 0.1719(8) 0.738(2) 0.2123(13) 0.074(2) Uani 0.54(5) 1 d PDU D 1
H11A H 0.1713 0.8225 0.2035 0.111 Uiso 0.54(5) 1 calc PR D 1
H11B H 0.1505 0.6993 0.1815 0.111 Uiso 0.54(5) 1 calc PR D 1
H11C H 0.1965 0.7050 0.2114 0.111 Uiso 0.54(5) 1 calc PR D 1
N12M N 0.1675(7) 0.719(3) 0.2770(12) 0.074(2) Uani 0.54(5) 1 d PDU D 1
O13M O 0.1941(6) 0.672(2) 0.3151(13) 0.075(2) Uani 0.54(5) 1 d PDU D 1
O14M O 0.1347(6) 0.745(2) 0.2806(12) 0.074(2) Uani 0.54(5) 1 d PDU D 1
C11N C 0.1700(9) 0.714(3) 0.2215(17) 0.074(2) Uani 0.46(5) 1 d PDU D 2
H11D H 0.1609 0.7863 0.1987 0.111 Uiso 0.46(5) 1 calc PR D 2
H11E H 0.1529 0.6487 0.2021 0.111 Uiso 0.46(5) 1 calc PR D 2
H11F H 0.1965 0.6970 0.2216 0.111 Uiso 0.46(5) 1 calc PR D 2
N12N N 0.1697(7) 0.729(4) 0.2889(15) 0.074(2) Uani 0.46(5) 1 d PDU D 2
O13N O 0.1976(7) 0.701(2) 0.3305(16) 0.075(2) Uani 0.46(5) 1 d PDU D 2
O14N O 0.1396(6) 0.777(2) 0.2919(14) 0.074(2) Uani 0.46(5) 1 d PDU D 2
C21S C 0.2182(8) 1.123(3) 0.1538(16) 0.106(4) Uani 0.50 1 d PDU . .
H21A H 0.2406 1.0739 0.1557 0.159 Uiso 0.50 1 calc PR . .
H21B H 0.2223 1.1620 0.1932 0.159 Uiso 0.50 1 calc PR . .
H21C H 0.2148 1.1825 0.1218 0.159 Uiso 0.50 1 calc PR . .
N22S N 0.1811(6) 1.045(2) 0.1389(13) 0.107(4) Uani 0.50 1 d PDU . .
O23S O 0.1795(6) 0.9527(17) 0.1142(11) 0.108(4) Uani 0.50 1 d PDU . .
O24S O 0.1548(6) 1.0848(19) 0.1561(10) 0.109(4) Uani 0.50 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N11X Cd1 N11Y 76.2(5) . .
N11X Cd1 N31A 93.9(3) . 2_556
N11Y Cd1 N31A 90.2(3) . 2_556
N11X Cd1 N11A 92.2(3) . .
N11Y Cd1 N11A 95.1(3) . .
N31A Cd1 N11A 172.7(3) 2_556 .
N11X Cd1 N42A 91.0(4) . 2_556
N11Y Cd1 N42A 157.9(3) . 2_556
N31A Cd1 N42A 72.5(3) 2_556 2_556
N11A Cd1 N42A 103.5(3) . 2_556
N11X Cd1 N22A 161.3(3) . .
N11Y Cd1 N22A 96.1(3) . .
N31A Cd1 N22A 103.3(2) 2_556 .
N11A Cd1 N22A 71.2(3) . .
N42A Cd1 N22A 101.1(3) 2_556 .
N11X Cd1 N22X 69.5(4) . .
N11Y Cd1 N22X 7.2(5) . .
N31A Cd1 N22X 93.4(4) 2_556 .
N11A Cd1 N22X 92.5(4) . .
N42A Cd1 N22X 155.5(4) 2_556 .
N22A Cd1 N22X 101.7(4) . .
N11X Cd1 N22Y 4.2(5) . .
N11Y Cd1 N22Y 75.1(4) . .
N31A Cd1 N22Y 89.8(4) 2_556 .
N11A Cd1 N22Y 96.3(4) . .
N42A Cd1 N22Y 90.9(4) 2_556 .
N22A Cd1 N22Y 164.3(4) . .
N22X Cd1 N22Y 68.6(5) . .
C16A N11A C12A 118.7(8) . .
C16A N11A Cd1 123.0(7) . .
C12A N11A Cd1 117.9(6) . .
C13A C12A N11A 122.1(9) . .
C13A C12A C23A 122.7(9) . .
N11A C12A C23A 115.3(8) . .
C12A C13A C14A 120.2(10) . .
C12A C13A H13A 119.9 . .
C14A C13A H13A 119.9 . .
C15A C14A C13A 119.5(10) . .
C15A C14A H14A 120.3 . .
C13A C14A H14A 120.3 . .
C14A C15A C16A 119.2(9) . .
C14A C15A H15A 120.4 . .
C16A C15A H15A 120.4 . .
N11A C16A C15A 120.2(10) . .
N11A C16A H16A 119.9 . .
C15A C16A H16A 119.9 . .
N22A N21A C25A 110.9(7) . .
N22A N21A C26A 122.3(7) . .
C25A N21A C26A 126.8(7) . .
C23A N22A N21A 104.9(7) . .
C23A N22A Cd1 115.0(5) . .
N21A N22A Cd1 140.1(5) . .
N22A C23A C24A 111.9(8) . .
N22A C23A C12A 120.4(8) . .
C24A C23A C12A 127.8(8) . .
C25A C24A C23A 104.9(8) . .
C25A C24A H24A 127.6 . .
C23A C24A H24A 127.6 . .
N21A C25A C24A 107.4(8) . .
N21A C25A H25A 126.3 . .
C24A C25A H25A 126.3 . .
N21A C26A C51A 113.8(7) . .
N21A C26A H26A 108.8 . .
C51A C26A H26A 108.8 . .
N21A C26A H26B 108.8 . .
C51A C26A H26B 108.8 . .
H26A C26A H26B 107.7 . .
C36A N31A C32A 117.7(8) . .
C36A N31A Cd1 126.0(6) . 2_556
C32A N31A Cd1 116.3(6) . 2_556
N31A C32A C33A 121.6(8) . .
N31A C32A C43A 116.5(8) . .
C33A C32A C43A 122.0(9) . .
C34A C33A C32A 118.8(9) . .
C34A C33A H33A 120.6 . .
C32A C33A H33A 120.6 . .
C33A C34A C35A 117.9(9) . .
C33A C34A H34A 121.0 . .
C35A C34A H34A 121.0 . .
C36A C35A C34A 119.8(9) . .
C36A C35A H35A 120.1 . .
C34A C35A H35A 120.1 . .
N31A C36A C35A 124.2(9) . .
N31A C36A H36A 117.9 . .
C35A C36A H36A 117.9 . .
C45A N41A N42A 109.3(7) . .
C45A N41A C46A 130.9(8) . .
N42A N41A C46A 119.6(7) . .
C43A N42A N41A 105.5(7) . .
C43A N42A Cd1 114.3(6) . 2_556
N41A N42A Cd1 139.5(6) . 2_556
N42A C43A C44A 111.2(8) . .
N42A C43A C32A 120.3(8) . .
C44A C43A C32A 128.4(8) . .
C45A C44A C43A 103.2(8) . .
C45A C44A H44A 128.4 . .
C43A C44A H44A 128.4 . .
N41A C45A C44A 110.7(8) . .
N41A C45A H45A 124.6 . .
C44A C45A H45A 124.6 . .
N41A C46A C54A 112.6(7) . .
N41A C46A H46A 109.1 . .
C54A C46A H46A 109.1 . .
N41A C46A H46B 109.1 . .
C54A C46A H46B 109.1 . .
H46A C46A H46B 107.8 . .
C52A C51A C26A 127.1(8) . .
C52A C51A S55A 111.1(7) . .
C26A C51A S55A 121.4(6) . .
C51A C52A C53A 113.7(8) . .
C51A C52A H52A 123.1 . .
C53A C52A H52A 123.1 . .
C54A C53A C52A 113.0(7) . .
C54A C53A H53A 123.5 . .
C52A C53A H53A 123.5 . .
C53A C54A C46A 127.8(7) . .
C53A C54A S55A 111.3(7) . .
C46A C54A S55A 120.6(6) . .
C51A S55A C54A 90.9(4) . .
C12X N11X C16X 120.0 . .
C12X N11X Cd1 118.4(8) . .
C16X N11X Cd1 121.6(8) . .
C13X C12X N11X 120.0 . .
C13X C12X C23X 117.3(12) . .
N11X C12X C23X 122.7(12) . .
C12X C13X C14X 120.0 . .
C12X C13X H13X 120.0 . .
C14X C13X H13X 120.0 . .
C13X C14X C15X 120.0 . .
C13X C14X H14X 120.0 . .
C15X C14X H14X 120.0 . .
C16X C15X C14X 120.0 . .
C16X C15X H15X 120.0 . .
C14X C15X H15X 120.0 . .
C15X C16X N11X 120.0 . .
C15X C16X H16X 120.0 . .
N11X C16X H16X 120.0 . .
N22X N21X C25X 108.0 . .
N22X N21X C26X 121.0(13) . .
C25X N21X C26X 126.8(13) . .
N21X N22X C23X 108.0 . .
N21X N22X Cd1 129.7(7) . .
C23X N22X Cd1 120.3(7) . .
C24X C23X N22X 108.0 . .
C24X C23X C12X 144.1(11) . .
N22X C23X C12X 107.8(11) . .
C23X C24X C25X 108.0 . .
C23X C24X H24X 126.0 . .
C25X C24X H24X 126.0 . .
N21X C25X C24X 108.0 . .
N21X C25X H25X 126.0 . .
C24X C25X H25X 126.0 . .
N21X C26X C51 118.0(13) . .
N21X C26X H26C 107.8 . .
C51 C26X H26C 107.8 . .
N21X C26X H26D 107.8 . .
C51 C26X H26D 107.8 . .
H26C C26X H26D 107.1 . .
C12Y N11Y C16Y 120.0 . .
C12Y N11Y Cd1 112.6(6) . .
C16Y N11Y Cd1 127.4(6) . .
N11Y C12Y C13Y 120.0 . .
N11Y C12Y C23Y 125.1(11) . .
C13Y C12Y C23Y 114.9(11) . .
C12Y C13Y C14Y 120.0 . .
C12Y C13Y H13Y 120.0 . .
C14Y C13Y H13Y 120.0 . .
C13Y C14Y C15Y 120.0 . .
C13Y C14Y H14Y 120.0 . .
C15Y C14Y H14Y 120.0 . .
C16Y C15Y C14Y 120.0 . .
C16Y C15Y H15Y 120.0 . .
C14Y C15Y H15Y 120.0 . .
C15Y C16Y N11Y 120.0 . .
C15Y C16Y H16Y 120.0 . .
N11Y C16Y H16Y 120.0 . .
N22Y N21Y C25Y 108.0 . .
N22Y N21Y C26Y 131.0(12) . .
C25Y N21Y C26Y 120.0(12) . .
N21Y N22Y C23Y 108.0 . .
N21Y N22Y Cd1 139.1(9) . .
C23Y N22Y Cd1 112.8(9) . .
N22Y C23Y C24Y 108.0 . .
N22Y C23Y C12Y 114.3(14) . .
C24Y C23Y C12Y 137.7(14) . .
C25Y C24Y C23Y 108.0 . .
C25Y C24Y H24Y 126.0 . .
C23Y C24Y H24Y 126.0 . .
C24Y C25Y N21Y 108.0 . .
C24Y C25Y H25Y 126.0 . .
N21Y C25Y H25Y 126.0 . .
C54 C26Y N21Y 110.3(16) . .
C54 C26Y H26E 109.6 . .
N21Y C26Y H26E 109.6 . .
C54 C26Y H26F 109.6 . .
N21Y C26Y H26F 109.6 . .
H26E C26Y H26F 108.1 . .
C52 C51 C26X 133.0(17) . .
C52 C51 S55 107.5(12) . .
C26X C51 S55 119.5(12) . .
C53 C52 C51 115.3(19) 1_565 .
C53 C52 H52 122.3 1_565 .
C51 C52 H52 122.3 . .
C54 C53 C52 115(2) . 1_545
C54 C53 H53 122.4 . .
C52 C53 H53 122.4 1_545 .
C53 C54 C26Y 125(2) . .
C53 C54 S55 110.2(16) . 1_545
C26Y C54 S55 124.9(16) . 1_545
C54 S55 C51 91.9(9) 1_565 .
F1X B1X F2X 109.7(10) . .
F1X B1X F4X 110.5(11) . .
F2X B1X F4X 108.8(10) . .
F1X B1X F3X 110.3(11) . .
F2X B1X F3X 108.5(10) . .
F4X B1X F3X 109.0(10) . .
F4Y B1Y F1Y 117.0(14) . .
F4Y B1Y F2Y 109.0(11) . .
F1Y B1Y F2Y 106.0(11) . .
F4Y B1Y F3Y 110.5(12) . .
F1Y B1Y F3Y 108.2(11) . .
F2Y B1Y F3Y 105.5(12) . .
F5X B2X F6X 108.6(10) . .
F5X B2X F8X 109.7(10) . .
F6X B2X F8X 110.1(10) . .
F5X B2X F7X 109.3(10) . .
F6X B2X F7X 108.4(10) . .
F8X B2X F7X 110.7(10) . .
F5Y B2Y F8Y 110.1(11) . .
F5Y B2Y F6Y 113(2) . .
F8Y B2Y F6Y 109.4(11) . .
F5Y B2Y F7Y 107.3(11) . .
F8Y B2Y F7Y 108.1(11) . .
F6Y B2Y F7Y 109.3(11) . .
N12M C11M H11A 109.5 . .
N12M C11M H11B 109.5 . .
H11A C11M H11B 109.5 . .
N12M C11M H11C 109.5 . .
H11A C11M H11C 109.5 . .
H11B C11M H11C 109.5 . .
O13M N12M O14M 127.9(19) . .
O13M N12M C11M 117.4(16) . .
O14M N12M C11M 114.4(15) . .
N12N C11N H11D 109.5 . .
N12N C11N H11E 109.5 . .
H11D C11N H11E 109.5 . .
N12N C11N H11F 109.5 . .
H11D C11N H11F 109.5 . .
H11E C11N H11F 109.5 . .
O13N N12N O14N 127(2) . .
O13N N12N C11N 119.8(18) . .
O14N N12N C11N 112.6(17) . .
N22S C21S H21A 109.5 . .
N22S C21S H21B 109.5 . .
H21A C21S H21B 109.5 . .
N22S C21S H21C 109.5 . .
H21A C21S H21C 109.5 . .
H21B C21S H21C 109.5 . .
O23S N22S O24S 124(2) . .
O23S N22S C21S 121.2(19) . .
O24S N22S C21S 115.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N11X 2.280(8) .
Cd1 N11Y 2.281(8) .
Cd1 N31A 2.320(8) 2_556
Cd1 N11A 2.339(8) .
Cd1 N42A 2.347(8) 2_556
Cd1 N22A 2.362(7) .
Cd1 N22X 2.412(7) .
Cd1 N22Y 2.416(7) .
N11A C16A 1.333(11) .
N11A C12A 1.351(12) .
C12A C13A 1.344(13) .
C12A C23A 1.485(12) .
C13A C14A 1.365(13) .
C13A H13A 0.9300 .
C14A C15A 1.336(15) .
C14A H14A 0.9300 .
C15A C16A 1.426(14) .
C15A H15A 0.9300 .
C16A H16A 0.9300 .
N21A N22A 1.345(9) .
N21A C25A 1.356(11) .
N21A C26A 1.465(10) .
N22A C23A 1.334(11) .
C23A C24A 1.377(13) .
C24A C25A 1.363(12) .
C24A H24A 0.9300 .
C25A H25A 0.9300 .
C26A C51A 1.503(12) .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
N31A C36A 1.336(11) .
N31A C32A 1.368(12) .
N31A Cd1 2.320(8) 2_556
C32A C33A 1.404(13) .
C32A C43A 1.472(13) .
C33A C34A 1.387(13) .
C33A H33A 0.9300 .
C34A C35A 1.408(14) .
C34A H34A 0.9300 .
C35A C36A 1.336(13) .
C35A H35A 0.9300 .
C36A H36A 0.9300 .
N41A C45A 1.337(11) .
N41A N42A 1.347(10) .
N41A C46A 1.455(11) .
N42A C43A 1.341(12) .
N42A Cd1 2.347(8) 2_556
C43A C44A 1.395(13) .
C44A C45A 1.345(13) .
C44A H44A 0.9300 .
C45A H45A 0.9300 .
C46A C54A 1.527(13) .
C46A H46A 0.9700 .
C46A H46B 0.9700 .
C51A C52A 1.334(12) .
C51A S55A 1.729(9) .
C52A C53A 1.405(12) .
C52A H52A 0.9300 .
C53A C54A 1.340(12) .
C53A H53A 0.9300 .
C54A S55A 1.729(8) .
N11X C12X 1.3900 .
N11X C16X 1.3900 .
C12X C13X 1.3900 .
C12X C23X 1.481(2) .
C13X C14X 1.3900 .
C13X H13X 0.9300 .
C14X C15X 1.3900 .
C14X H14X 0.9300 .
C15X C16X 1.3900 .
C15X H15X 0.9300 .
C16X H16X 0.9300 .
N21X N22X 1.4200 .
N21X C25X 1.4200 .
N21X C26X 1.480(2) .
N22X C23X 1.4200 .
C23X C24X 1.4200 .
C24X C25X 1.4200 .
C24X H24X 0.9300 .
C25X H25X 0.9300 .
C26X C51 1.5000(14) .
C26X H26C 0.9700 .
C26X H26D 0.9700 .
N11Y C12Y 1.3900 .
N11Y C16Y 1.3900 .
C12Y C13Y 1.3900 .
C12Y C23Y 1.476(2) .
C13Y C14Y 1.3900 .
C13Y H13Y 0.9300 .
C14Y C15Y 1.3900 .
C14Y H14Y 0.9300 .
C15Y C16Y 1.3900 .
C15Y H15Y 0.9300 .
C16Y H16Y 0.9300 .
N21Y N22Y 1.4200 .
N21Y C25Y 1.4200 .
N21Y C26Y 1.479(2) .
N22Y C23Y 1.4200 .
C23Y C24Y 1.4200 .
C24Y C25Y 1.4200 .
C24Y H24Y 0.9300 .
C25Y H25Y 0.9300 .
C26Y C54 1.44(3) .
C26Y H26E 0.9700 .
C26Y H26F 0.9700 .
C51 C52 1.38(3) .
C51 S55 1.735(18) .
C52 C53 1.33(3) 1_565
C52 H52 0.9300 .
C53 C54 1.33(3) .
C53 C52 1.33(3) 1_545
C53 H53 0.9300 .
C54 S55 1.73(2) 1_545
S55 C54 1.73(2) 1_565
B1X F1X 1.366(9) .
B1X F2X 1.383(10) .
B1X F4X 1.384(10) .
B1X F3X 1.385(10) .
B1Y F4Y 1.332(14) .
B1Y F1Y 1.365(18) .
B1Y F2Y 1.403(16) .
B1Y F3Y 1.41(2) .
B2X F5X 1.376(10) .
B2X F6X 1.381(10) .
B2X F8X 1.383(10) .
B2X F7X 1.389(10) .
B2Y F5Y 1.375(10) .
B2Y F8Y 1.378(10) .
B2Y F6Y 1.380(10) .
B2Y F7Y 1.383(10) .
C11M N12M 1.54(2) .
C11M H11A 0.9600 .
C11M H11B 0.9600 .
C11M H11C 0.9600 .
N12M O13M 1.180(15) .
N12M O14M 1.230(14) .
C11N N12N 1.54(2) .
C11N H11D 0.9600 .
C11N H11E 0.9600 .
C11N H11F 0.9600 .
N12N O13N 1.176(16) .
N12N O14N 1.220(15) .
C21S N22S 1.53(2) .
C21S H21A 0.9600 .
C21S H21B 0.9600 .
C21S H21C 0.9600 .
N22S O23S 1.164(17) .
N22S O24S 1.207(16) .
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
N11X Cd1 N11A C16A -4.4(8) . .
N11Y Cd1 N11A C16A -80.8(8) . .
N31A Cd1 N11A C16A 142.4(18) 2_556 .
N42A Cd1 N11A C16A 87.2(8) 2_556 .
N22A Cd1 N11A C16A -175.5(8) . .
N22X Cd1 N11A C16A -74.0(8) . .
N22Y Cd1 N11A C16A -5.2(9) . .
N11X Cd1 N11A C12A 167.8(8) . .
N11Y Cd1 N11A C12A 91.4(7) . .
N31A Cd1 N11A C12A -45(2) 2_556 .
N42A Cd1 N11A C12A -100.6(7) 2_556 .
N22A Cd1 N11A C12A -3.3(7) . .
N22X Cd1 N11A C12A 98.2(7) . .
N22Y Cd1 N11A C12A 166.9(8) . .
C16A N11A C12A C13A -2.9(15) . .
Cd1 N11A C12A C13A -175.4(8) . .
C16A N11A C12A C23A 177.4(9) . .
Cd1 N11A C12A C23A 4.9(11) . .
N11A C12A C13A C14A 1.0(16) . .
C23A C12A C13A C14A -179.4(10) . .
C12A C13A C14A C15A 1.4(16) . .
C13A C14A C15A C16A -1.8(16) . .
C12A N11A C16A C15A 2.4(15) . .
Cd1 N11A C16A C15A 174.5(7) . .
C14A C15A C16A N11A -0.1(16) . .
C25A N21A N22A C23A 1.6(10) . .
C26A N21A N22A C23A -179.0(8) . .
C25A N21A N22A Cd1 179.8(7) . .
C26A N21A N22A Cd1 -0.9(13) . .
N11X Cd1 N22A C23A -27.8(14) . .
N11Y Cd1 N22A C23A -92.2(7) . .
N31A Cd1 N22A C23A 176.1(6) 2_556 .
N11A Cd1 N22A C23A 1.1(6) . .
N42A Cd1 N22A C23A 101.7(6) 2_556 .
N22X Cd1 N22A C23A -87.6(7) . .
N22Y Cd1 N22A C23A -37.4(17) . .
N11X Cd1 N22A N21A 154.2(12) . .
N11Y Cd1 N22A N21A 89.7(9) . .
N31A Cd1 N22A N21A -2.0(9) 2_556 .
N11A Cd1 N22A N21A -177.0(9) . .
N42A Cd1 N22A N21A -76.4(9) 2_556 .
N22X Cd1 N22A N21A 94.4(9) . .
N22Y Cd1 N22A N21A 144.5(15) . .
N21A N22A C23A C24A -0.7(10) . .
Cd1 N22A C23A C24A -179.4(6) . .
N21A N22A C23A C12A 179.7(8) . .
Cd1 N22A C23A C12A 1.0(11) . .
C13A C12A C23A N22A 176.3(9) . .
N11A C12A C23A N22A -4.0(14) . .
C13A C12A C23A C24A -3.1(16) . .
N11A C12A C23A C24A 176.5(9) . .
N22A C23A C24A C25A -0.4(11) . .
C12A C23A C24A C25A 179.1(9) . .
N22A N21A C25A C24A -1.9(10) . .
C26A N21A C25A C24A 178.8(8) . .
C23A C24A C25A N21A 1.4(10) . .
N22A N21A C26A C51A 78.6(10) . .
C25A N21A C26A C51A -102.2(9) . .
C36A N31A C32A C33A 0.7(13) . .
Cd1 N31A C32A C33A -177.0(7) 2_556 .
C36A N31A C32A C43A -179.5(8) . .
Cd1 N31A C32A C43A 2.8(11) 2_556 .
N31A C32A C33A C34A -0.4(14) . .
C43A C32A C33A C34A 179.8(9) . .
C32A C33A C34A C35A 0.3(14) . .
C33A C34A C35A C36A -0.6(14) . .
C32A N31A C36A C35A -1.1(14) . .
Cd1 N31A C36A C35A 176.4(7) 2_556 .
C34A C35A C36A N31A 1.1(15) . .
C45A N41A N42A C43A 1.6(10) . .
C46A N41A N42A C43A 176.6(8) . .
C45A N41A N42A Cd1 -167.7(7) . 2_556
C46A N41A N42A Cd1 7.3(13) . 2_556
N41A N42A C43A C44A -0.2(11) . .
Cd1 N42A C43A C44A 172.3(6) 2_556 .
N41A N42A C43A C32A -176.4(8) . .
Cd1 N42A C43A C32A -3.9(11) 2_556 .
N31A C32A C43A N42A 0.8(13) . .
C33A C32A C43A N42A -179.4(9) . .
N31A C32A C43A C44A -174.7(9) . .
C33A C32A C43A C44A 5.1(16) . .
N42A C43A C44A C45A -1.3(11) . .
C32A C43A C44A C45A 174.5(10) . .
N42A N41A C45A C44A -2.6(11) . .
C46A N41A C45A C44A -176.8(9) . .
C43A C44A C45A N41A 2.3(11) . .
C45A N41A C46A C54A -78.7(11) . .
N42A N41A C46A C54A 107.6(9) . .
N21A C26A C51A C52A -149.8(8) . .
N21A C26A C51A S55A 36.6(9) . .
C26A C51A C52A C53A -175.3(7) . .
S55A C51A C52A C53A -1.1(9) . .
C51A C52A C53A C54A 1.0(11) . .
C52A C53A C54A C46A 173.5(8) . .
C52A C53A C54A S55A -0.3(9) . .
N41A C46A C54A C53A 112.0(9) . .
N41A C46A C54A S55A -74.6(9) . .
C52A C51A S55A C54A 0.8(7) . .
C26A C51A S55A C54A 175.3(7) . .
C53A C54A S55A C51A -0.2(7) . .
C46A C54A S55A C51A -174.6(7) . .
N11Y Cd1 N11X C12X -2.7(4) . .
N31A Cd1 N11X C12X 86.5(3) 2_556 .
N11A Cd1 N11X C12X -97.4(4) . .
N42A Cd1 N11X C12X 159.1(3) 2_556 .
N22A Cd1 N11X C12X -70.2(12) . .
N22X Cd1 N11X C12X -5.6(4) . .
N22Y Cd1 N11X C12X 71(9) . .
N11Y Cd1 N11X C16X 178.2(6) . .
N31A Cd1 N11X C16X -92.5(5) 2_556 .
N11A Cd1 N11X C16X 83.5(5) . .
N42A Cd1 N11X C16X -20.0(5) 2_556 .
N22A Cd1 N11X C16X 110.7(12) . .
N22X Cd1 N11X C16X 175.3(6) . .
N22Y Cd1 N11X C16X -108(9) . .
C16X N11X C12X C13X 0.0 . .
Cd1 N11X C12X C13X -179.1(5) . .
C16X N11X C12X C23X -179.6(10) . .
Cd1 N11X C12X C23X 1.4(8) . .
N11X C12X C13X C14X 0.0 . .
C23X C12X C13X C14X 179.6(9) . .
C12X C13X C14X C15X 0.0 . .
C13X C14X C15X C16X 0.0 . .
C14X C15X C16X N11X 0.0 . .
C12X N11X C16X C15X 0.0 . .
Cd1 N11X C16X C15X 179.0(5) . .
C25X N21X N22X C23X 0.0 . .
C26X N21X N22X C23X -158.5(13) . .
C25X N21X N22X Cd1 -163.6(10) . .
C26X N21X N22X Cd1 37.9(14) . .
N11X Cd1 N22X N21X 172.1(10) . .
N11Y Cd1 N22X N21X 15(3) . .
N31A Cd1 N22X N21X 79.2(9) 2_556 .
N11A Cd1 N22X N21X -96.5(9) . .
N42A Cd1 N22X N21X 132.5(10) 2_556 .
N22A Cd1 N22X N21X -25.1(9) . .
N22Y Cd1 N22X N21X 167.7(11) . .
N11X Cd1 N22X C23X 10.2(7) . .
N11Y Cd1 N22X C23X -147(4) . .
N31A Cd1 N22X C23X -82.7(7) 2_556 .
N11A Cd1 N22X C23X 101.6(7) . .
N42A Cd1 N22X C23X -29.4(13) 2_556 .
N22A Cd1 N22X C23X 172.9(7) . .
N22Y Cd1 N22X C23X 5.8(8) . .
N21X N22X C23X C24X 0.0 . .
Cd1 N22X C23X C24X 165.5(9) . .
N21X N22X C23X C12X -177.5(12) . .
Cd1 N22X C23X C12X -12.0(10) . .
C13X C12X C23X C24X 11.5(19) . .
N11X C12X C23X C24X -168.9(12) . .
C13X C12X C23X N22X -172.6(6) . .
N11X C12X C23X N22X 7.0(11) . .
N22X C23X C24X C25X 0.0 . .
C12X C23X C24X C25X 175.9(19) . .
N22X N21X C25X C24X 0.0 . .
C26X N21X C25X C24X 156.9(15) . .
C23X C24X C25X N21X 0.0 . .
N22X N21X C26X C51 74(2) . .
C25X N21X C26X C51 -81(2) . .
N11X Cd1 N11Y C12Y 4.7(4) . .
N31A Cd1 N11Y C12Y -89.2(3) 2_556 .
N11A Cd1 N11Y C12Y 95.7(3) . .
N42A Cd1 N11Y C12Y -51.6(9) 2_556 .
N22A Cd1 N11Y C12Y 167.3(3) . .
N22X Cd1 N11Y C12Y 27(4) . .
N22Y Cd1 N11Y C12Y 0.5(4) . .
N11X Cd1 N11Y C16Y -175.9(6) . .
N31A Cd1 N11Y C16Y 90.2(5) 2_556 .
N11A Cd1 N11Y C16Y -84.9(5) . .
N42A Cd1 N11Y C16Y 127.8(9) 2_556 .
N22A Cd1 N11Y C16Y -13.3(5) . .
N22X Cd1 N11Y C16Y -154(4) . .
N22Y Cd1 N11Y C16Y 180.0(6) . .
C16Y N11Y C12Y C13Y 0.0 . .
Cd1 N11Y C12Y C13Y 179.5(5) . .
C16Y N11Y C12Y C23Y -178.0(10) . .
Cd1 N11Y C12Y C23Y 1.4(8) . .
N11Y C12Y C13Y C14Y 0.0 . .
C23Y C12Y C13Y C14Y 178.2(9) . .
C12Y C13Y C14Y C15Y 0.0 . .
C13Y C14Y C15Y C16Y 0.0 . .
C14Y C15Y C16Y N11Y 0.0 . .
C12Y N11Y C16Y C15Y 0.0 . .
Cd1 N11Y C16Y C15Y -179.4(5) . .
C25Y N21Y N22Y C23Y 0.0 . .
C26Y N21Y N22Y C23Y -167.9(17) . .
C25Y N21Y N22Y Cd1 176.3(13) . .
C26Y N21Y N22Y Cd1 8(2) . .
N11X Cd1 N22Y N21Y 76(8) . .
N11Y Cd1 N22Y N21Y -178.5(12) . .
N31A Cd1 N22Y N21Y -88.2(11) 2_556 .
N11A Cd1 N22Y N21Y 87.9(11) . .
N42A Cd1 N22Y N21Y -15.7(12) 2_556 .
N22A Cd1 N22Y N21Y 124.3(15) . .
N22X Cd1 N22Y N21Y 178.1(13) . .
N11X Cd1 N22Y C23Y -107(9) . .
N11Y Cd1 N22Y C23Y -2.3(6) . .
N31A Cd1 N22Y C23Y 87.9(6) 2_556 .
N11A Cd1 N22Y C23Y -96.0(7) . .
N42A Cd1 N22Y C23Y 160.4(6) 2_556 .
N22A Cd1 N22Y C23Y -59.6(17) . .
N22X Cd1 N22Y C23Y -5.7(7) . .
N21Y N22Y C23Y C24Y 0.0 . .
Cd1 N22Y C23Y C24Y -177.3(9) . .
N21Y N22Y C23Y C12Y -179.0(12) . .
Cd1 N22Y C23Y C12Y 3.7(10) . .
N11Y C12Y C23Y N22Y -3.6(12) . .
C13Y C12Y C23Y N22Y 178.2(6) . .
N11Y C12Y C23Y C24Y 177.8(10) . .
C13Y C12Y C23Y C24Y -0.4(16) . .
N22Y C23Y C24Y C25Y 0.0 . .
C12Y C23Y C24Y C25Y 178.7(17) . .
C23Y C24Y C25Y N21Y 0.0 . .
N22Y N21Y C25Y C24Y 0.0 . .
C26Y N21Y C25Y C24Y 169.4(15) . .
N22Y N21Y C26Y C54 119.6(16) . .
C25Y N21Y C26Y C54 -47(2) . .
N21X C26X C51 C52 -25(4) . .
N21X C26X C51 S55 157.1(16) . .
C26X C51 C52 C53 -178(2) . 1_565
S55 C51 C52 C53 0(3) . 1_565
C52 C53 C54 C26Y 176(2) 1_545 .
C52 C53 C54 S55 1(3) 1_545 1_545
N21Y C26Y C54 C53 114(3) . .
N21Y C26Y C54 S55 -72(2) . 1_545
C52 C51 S55 C54 0.2(18) . 1_565
C26X C51 S55 C54 178.8(19) . 1_565
