# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author             
;
Prof. Mike Ward
Department of Chemistry
University of Sheffield
SHEFFIELD
S3 7HF
;
_publ_contact_author_fax         '0114 2229346'
_publ_contact_author_email       m.d.ward@sheffield.ac.uk

_publ_contact_letter             
;
This CIF contains details of the 8 crystal structures in the paper
'Squares, cubes and chains from self-assembly reactions of... '
by A. Stephenson et al, submitted to Dalton Trans. for publication.
;
loop_
_publ_author_name
A.Stephenson
M.Ward
_publ_contact_author_name        'Prof. Mike Ward'
#========================================================

data_imw1430b
_database_code_depnum_ccdc_archive 'CCDC 814692'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C266 H222 B16 Cu8 F64 N74 O16'
_chemical_formula_weight         6608.46

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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P-4 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   22.1963(4)
_cell_length_b                   22.1963(4)
_cell_length_c                   40.2890(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19849.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8130
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      19.58

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6704
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            226164
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         24.71
_reflns_number_total             33832
_reflns_number_gt                21894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

The structure is of a [Cu8(C22H18N6O)12](BF4)16.2MeNO2 complex.
The data was solved by direct methods. Hydrogens were all added in
calculated positions.

The structure contains a number of highly disordered anions and solvent
molecules, details of which are included below. These residues have all
benefitted from the application of geometric and displacement restraints.
These have been applied globally to all residues of the same type.

All solvent molecules and anions have been left isotropic due to their
disordered behaviour.

Detailed disorder treatment:

Anion B11 > F15 resides in the central cavity of the
complex. It is split fully over two sites (50:50) and both
components display additional rotational disorder along the B11 > F12
(68:32) bonds.

Anion B21 > F25 has rotational disorder along the B21 > F22 bond (50:50)

Anion B41 > F45 has rotational disorder along the B41 > F42 bond (71:29)

Anion B51 > F55 has complete rotational disorder along all B > F bonds (52:48)

A Platon SQUEEZE function was used to eliminate density from large voids
(details below). These voids were occupied by highly disordered
solvent molecules and anions that could not be modelled to any degree of
certainty.

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.001 -0.005 7900 1769 ' '
_platon_squeeze_details

The data were cut at an appropriate point because the crystal was quite weakly
diffracting and decomposed quickly when removed from the mother liquor. The
crystal was the best one of a number that were tried.
The calculated and reported molecular weights differ due to the anions that
were not located in the structure.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_number_reflns         33832
_refine_ls_number_parameters     1480
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2203
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.68754(4) 0.71695(4) 0.11464(2) 0.0568(2) Uani 1 1 d . . .
Cu2 Cu 0.73813(3) 0.28527(3) 0.142125(19) 0.0504(2) Uani 1 1 d . . .
Cu3 Cu 0.76896(3) 0.41032(4) 0.383022(19) 0.0531(2) Uani 1 1 d . . .
Cu4 Cu 0.41117(4) 0.20282(4) 0.35709(2) 0.0546(2) Uani 1 1 d . . .
N11A N 0.62429(17) 0.77426(18) 0.13198(10) 0.0634(16) Uani 1 1 d G . .
C12A C 0.6125(2) 0.83161(19) 0.11974(10) 0.072(2) Uani 1 1 d G . .
H12A H 0.6349 0.8467 0.1014 0.086 Uiso 1 1 calc R . .
C13A C 0.5680(2) 0.86686(16) 0.13425(13) 0.075(2) Uani 1 1 d G . .
H13A H 0.5599 0.9061 0.1259 0.090 Uiso 1 1 calc R . .
C14A C 0.5352(2) 0.8448(2) 0.16101(12) 0.079(2) Uani 1 1 d G . .
H14A H 0.5047 0.8689 0.1709 0.094 Uiso 1 1 calc R . .
C15A C 0.54697(18) 0.7874(2) 0.17326(10) 0.0569(17) Uani 1 1 d G . .
H15A H 0.5246 0.7723 0.1915 0.068 Uiso 1 1 calc R . .
C16A C 0.59151(19) 0.75216(16) 0.15874(10) 0.0514(16) Uani 1 1 d G . .
N21A N 0.66589(19) 0.61166(17) 0.16990(11) 0.0604(15) Uani 1 1 d G . .
N22A N 0.65704(19) 0.66834(19) 0.15430(9) 0.0600(15) Uani 1 1 d G . .
C23A C 0.6070(2) 0.69678(18) 0.16968(11) 0.0649(19) Uani 1 1 d G . .
C24A C 0.58492(19) 0.6577(2) 0.19479(11) 0.0633(18) Uani 1 1 d G . .
H24A H 0.5516 0.6654 0.2090 0.076 Uiso 1 1 calc R . .
C25A C 0.6213(2) 0.6051(2) 0.19492(11) 0.076(2) Uani 1 1 d G . .
H25A H 0.6167 0.5714 0.2092 0.091 Uiso 1 1 calc R . .
C26A C 0.7097(4) 0.5711(4) 0.16092(17) 0.0650(19) Uani 1 1 d . . .
H26A H 0.7201 0.5455 0.1802 0.078 Uiso 1 1 calc R . .
H26B H 0.7465 0.5931 0.1541 0.078 Uiso 1 1 calc R . .
N31A N 0.66968(17) 0.22801(15) 0.13206(9) 0.0516(13) Uani 1 1 d G . .
C32A C 0.65582(18) 0.17970(18) 0.15265(8) 0.0604(18) Uani 1 1 d G . .
H32A H 0.6740 0.1766 0.1739 0.072 Uiso 1 1 calc R . .
C33A C 0.6154(2) 0.13587(16) 0.14209(11) 0.0654(18) Uani 1 1 d G . .
H33A H 0.6059 0.1029 0.1562 0.078 Uiso 1 1 calc R . .
C34A C 0.58885(18) 0.14034(18) 0.11094(12) 0.069(2) Uani 1 1 d G . .
H34A H 0.5612 0.1104 0.1037 0.082 Uiso 1 1 calc R . .
C35A C 0.60271(19) 0.1886(2) 0.09035(9) 0.0606(18) Uani 1 1 d G . .
H35A H 0.5846 0.1917 0.0691 0.073 Uiso 1 1 calc R . .
C36A C 0.64312(19) 0.23248(17) 0.10091(9) 0.0594(18) Uani 1 1 d G . .
N41A N 0.7115(2) 0.36681(17) 0.07036(10) 0.0614(15) Uani 1 1 d G . .
N42A N 0.69935(19) 0.32301(19) 0.09516(8) 0.0600(15) Uani 1 1 d G . .
C43A C 0.6583(2) 0.28046(18) 0.08170(11) 0.0584(17) Uani 1 1 d G . .
C44A C 0.6451(2) 0.2980(2) 0.04858(10) 0.071(2) Uani 1 1 d G . .
H44A H 0.6189 0.2776 0.0337 0.085 Uiso 1 1 calc R . .
C45A C 0.6780(2) 0.3513(2) 0.04158(8) 0.074(2) Uani 1 1 d G . .
H45A H 0.6777 0.3729 0.0212 0.088 Uiso 1 1 calc R . .
C46A C 0.7463(4) 0.4200(3) 0.07790(18) 0.0642(19) Uani 1 1 d . . .
H46A H 0.7632 0.4373 0.0573 0.077 Uiso 1 1 calc R . .
H46B H 0.7801 0.4096 0.0929 0.077 Uiso 1 1 calc R . .
C51A C 0.6893(2) 0.53393(18) 0.13410(10) 0.0620(19) Uani 1 1 d G . .
C52A C 0.63608(17) 0.5281(2) 0.11482(13) 0.0677(19) Uani 1 1 d G . .
H52A H 0.5996 0.5498 0.1181 0.081 Uiso 1 1 calc R . .
C53A C 0.6469(2) 0.4843(2) 0.08986(12) 0.073(2) Uani 1 1 d G . .
H53A H 0.6189 0.4714 0.0735 0.088 Uiso 1 1 calc R . .
C54A C 0.7068(2) 0.46296(19) 0.09371(10) 0.0574(17) Uani 1 1 d G . .
O55A O 0.73303(16) 0.49365(18) 0.12105(10) 0.0672(13) Uani 1 1 d G . .
N11B N 0.74435(17) 0.65613(17) 0.09546(10) 0.0607(15) Uani 1 1 d G . .
C12B C 0.80331(18) 0.6515(2) 0.10679(10) 0.067(2) Uani 1 1 d G . .
H12B H 0.8171 0.6770 0.1241 0.080 Uiso 1 1 calc R . .
C13B C 0.84213(15) 0.6094(2) 0.09275(13) 0.085(3) Uani 1 1 d G . .
H13B H 0.8824 0.6062 0.1005 0.102 Uiso 1 1 calc R . .
C14B C 0.8220(2) 0.5721(2) 0.06737(12) 0.071(2) Uani 1 1 d G . .
H14B H 0.8485 0.5434 0.0578 0.085 Uiso 1 1 calc R . .
C15B C 0.7630(2) 0.5768(2) 0.05603(10) 0.074(2) Uani 1 1 d G . .
H15B H 0.7493 0.5513 0.0387 0.088 Uiso 1 1 calc R . .
C16B C 0.72421(15) 0.6188(2) 0.07007(10) 0.0582(18) Uani 1 1 d G . .
N21B N 0.43002(17) 0.3372(2) 0.06261(12) 0.0660(16) Uani 1 1 d G . .
N22B N 0.3719(2) 0.33378(19) 0.07727(10) 0.0672(16) Uani 1 1 d G . .
C23B C 0.33339(16) 0.3740(2) 0.05993(12) 0.0633(19) Uani 1 1 d G . .
C24B C 0.3677(2) 0.4023(2) 0.03457(11) 0.072(2) Uani 1 1 d G . .
H24B H 0.3532 0.4313 0.0192 0.087 Uiso 1 1 calc R . .
C25B C 0.4274(2) 0.3795(3) 0.03623(12) 0.078(2) Uani 1 1 d G . .
H25B H 0.4599 0.3907 0.0222 0.093 Uiso 1 1 calc R . .
C26B C 0.4771(3) 0.3082(4) 0.0770(2) 0.068(2) Uani 1 1 d . . .
H26C H 0.5071 0.2980 0.0597 0.081 Uiso 1 1 calc R . .
H26D H 0.4625 0.2700 0.0868 0.081 Uiso 1 1 calc R . .
N31B N 0.80680(16) 0.34283(16) 0.15026(10) 0.0573(14) Uani 1 1 d G . .
C32B C 0.86387(18) 0.33836(19) 0.13626(10) 0.0649(19) Uani 1 1 d G . .
H32B H 0.8727 0.3066 0.1212 0.078 Uiso 1 1 calc R . .
C33B C 0.90799(15) 0.3804(2) 0.14427(13) 0.073(2) Uani 1 1 d G . .
H33B H 0.9470 0.3773 0.1347 0.088 Uiso 1 1 calc R . .
C34B C 0.8951(2) 0.4268(2) 0.16627(14) 0.083(3) Uani 1 1 d G . .
H34B H 0.9252 0.4555 0.1717 0.099 Uiso 1 1 calc R . .
C35B C 0.8380(2) 0.43129(17) 0.18027(11) 0.071(2) Uani 1 1 d G . .
H35B H 0.8291 0.4631 0.1953 0.085 Uiso 1 1 calc R . .
C36B C 0.79386(17) 0.38930(19) 0.17226(10) 0.0499(16) Uani 1 1 d G . .
N41B N 0.63971(16) 0.3560(2) 0.18808(11) 0.0620(15) Uani 1 1 d G . .
N42B N 0.69610(19) 0.34588(17) 0.17240(9) 0.0577(14) Uani 1 1 d G . .
C43B C 0.73749(17) 0.3894(2) 0.18456(12) 0.0619(19) Uani 1 1 d G . .
C44B C 0.7067(3) 0.42639(19) 0.20777(11) 0.071(2) Uani 1 1 d G . .
H44B H 0.7235 0.4592 0.2197 0.085 Uiso 1 1 calc R . .
C45B C 0.6463(2) 0.4058(2) 0.20994(11) 0.075(2) Uani 1 1 d G . .
H45B H 0.6156 0.4223 0.2236 0.091 Uiso 1 1 calc R . .
C46B C 0.5880(3) 0.3268(4) 0.17943(19) 0.070(2) Uani 1 1 d . . .
H46C H 0.5597 0.3286 0.1984 0.084 Uiso 1 1 calc R . .
H46D H 0.5976 0.2838 0.1754 0.084 Uiso 1 1 calc R . .
C51B C 0.5061(2) 0.3430(2) 0.10233(10) 0.067(2) Uani 1 1 d G . .
C52B C 0.5159(3) 0.40491(19) 0.10924(14) 0.095(3) Uani 1 1 d G . .
H52B H 0.5030 0.4378 0.0960 0.113 Uiso 1 1 calc R . .
C53B C 0.5485(3) 0.40905(16) 0.13950(14) 0.074(2) Uani 1 1 d G . .
H53B H 0.5611 0.4452 0.1500 0.089 Uiso 1 1 calc R . .
C54B C 0.5588(2) 0.3496(2) 0.15129(9) 0.065(2) Uani 1 1 d G . .
O55B O 0.53257(18) 0.30880(15) 0.12831(10) 0.0666(13) Uani 1 1 d G . .
N11C N 0.7196(2) 0.7782(2) 0.08089(10) 0.0722(18) Uani 1 1 d G . .
C12C C 0.6978(2) 0.7789(2) 0.04855(12) 0.069(2) Uani 1 1 d G . .
H12C H 0.6656 0.7530 0.0424 0.083 Uiso 1 1 calc R . .
C13C C 0.7230(3) 0.8176(3) 0.02524(10) 0.089(3) Uani 1 1 d G . .
H13C H 0.7081 0.8181 0.0031 0.107 Uiso 1 1 calc R . .
C14C C 0.7701(3) 0.8555(2) 0.03426(13) 0.089(3) Uani 1 1 d G . .
H14C H 0.7874 0.8819 0.0183 0.107 Uiso 1 1 calc R . .
C15C C 0.7919(2) 0.8548(2) 0.06660(14) 0.083(2) Uani 1 1 d G . .
H15C H 0.8241 0.8807 0.0728 0.100 Uiso 1 1 calc R . .
C16C C 0.7666(2) 0.8162(2) 0.08992(10) 0.072(2) Uani 1 1 d G . .
N21C N 0.7881(2) 0.7796(3) 0.17506(11) 0.083(2) Uani 1 1 d G . .
N22C N 0.7595(2) 0.7718(2) 0.14384(12) 0.0804(19) Uani 1 1 d G . .
C23C C 0.7845(3) 0.8142(3) 0.12135(11) 0.078(2) Uani 1 1 d G . .
C24C C 0.8286(3) 0.8483(3) 0.13866(16) 0.106(3) Uani 1 1 d G . .
H24C H 0.8524 0.8798 0.1296 0.127 Uiso 1 1 calc R . .
C25C C 0.8309(3) 0.8269(3) 0.17186(14) 0.101(3) Uani 1 1 d G . .
H25C H 0.8564 0.8416 0.1889 0.122 Uiso 1 1 calc R . .
C26C C 0.7705(4) 0.7490(4) 0.2029(2) 0.086(3) Uani 1 1 d . . .
H26E H 0.8065 0.7317 0.2139 0.103 Uiso 1 1 calc R . .
H26F H 0.7439 0.7153 0.1964 0.103 Uiso 1 1 calc R . .
N31C N 0.6001(2) 0.88074(19) 0.38096(13) 0.0712(17) Uani 1 1 d G . .
C32C C 0.6096(3) 0.8856(2) 0.41495(12) 0.081(2) Uani 1 1 d G . .
H32C H 0.6201 0.8510 0.4275 0.097 Uiso 1 1 calc R . .
C33C C 0.6039(3) 0.9412(3) 0.43053(13) 0.122(4) Uani 1 1 d G . .
H33C H 0.6104 0.9445 0.4538 0.146 Uiso 1 1 calc R . .
C34C C 0.5886(4) 0.9919(2) 0.4121(2) 0.177(8) Uani 1 1 d G . .
H34C H 0.5847 1.0299 0.4228 0.212 Uiso 1 1 calc R . .
C35C C 0.5791(3) 0.9870(2) 0.3781(2) 0.114(4) Uani 1 1 d G . .
H35C H 0.5686 1.0217 0.3655 0.137 Uiso 1 1 calc R . .
C36C C 0.5848(3) 0.9315(3) 0.36255(13) 0.093(3) Uani 1 1 d G . .
N41C N 0.5770(3) 0.8742(3) 0.27968(12) 0.092(2) Uani 1 1 d G . .
N42C N 0.5849(3) 0.8676(2) 0.31447(13) 0.0786(19) Uani 1 1 d G . .
C43C C 0.5793(3) 0.9254(3) 0.32924(16) 0.088(3) Uani 1 1 d G . .
C44C C 0.5680(4) 0.9678(2) 0.3036(2) 0.132(5) Uani 1 1 d G . .
H44C H 0.5624 1.0099 0.3064 0.158 Uiso 1 1 calc R . .
C45C C 0.5666(4) 0.9362(3) 0.27295(17) 0.144(5) Uani 1 1 d G . .
H45C H 0.5599 0.9534 0.2517 0.173 Uiso 1 1 calc R . .
C46C C 0.5912(4) 0.8292(5) 0.2568(2) 0.085(3) Uani 1 1 d . . .
H46E H 0.5723 0.8384 0.2351 0.102 Uiso 1 1 calc R . .
H46F H 0.5754 0.7900 0.2646 0.102 Uiso 1 1 calc R . .
C51C C 0.7378(2) 0.7883(3) 0.22722(12) 0.083(3) Uani 1 1 d G . .
C52C C 0.7569(2) 0.8312(3) 0.25113(14) 0.085(3) Uani 1 1 d G . .
H52C H 0.7974 0.8424 0.2556 0.102 Uiso 1 1 calc R . .
C53C C 0.7049(3) 0.8545(3) 0.26715(12) 0.088(3) Uani 1 1 d G . .
H53C H 0.7045 0.8839 0.2842 0.105 Uiso 1 1 calc R . .
C54C C 0.6536(2) 0.8259(3) 0.25316(13) 0.082(3) Uani 1 1 d G . .
O55C O 0.6739(2) 0.7850(2) 0.22848(11) 0.0868(17) Uani 1 1 d G . .
N11D N 0.79188(19) 0.22283(19) 0.11734(11) 0.0620(15) Uani 1 1 d G . .
C12D C 0.8004(2) 0.2254(2) 0.08319(11) 0.069(2) Uani 1 1 d G . .
H12D H 0.7837 0.2578 0.0708 0.083 Uiso 1 1 calc R . .
C13D C 0.8332(3) 0.1807(3) 0.06720(10) 0.092(3) Uani 1 1 d G . .
H13D H 0.8390 0.1825 0.0439 0.110 Uiso 1 1 calc R . .
C14D C 0.8576(3) 0.1334(3) 0.08536(16) 0.148(5) Uani 1 1 d G . .
H14D H 0.8800 0.1028 0.0744 0.178 Uiso 1 1 calc R . .
C15D C 0.8491(3) 0.1307(2) 0.11951(15) 0.109(3) Uani 1 1 d G . .
H15D H 0.8657 0.0984 0.1319 0.130 Uiso 1 1 calc R . .
C16D C 0.8162(2) 0.1755(2) 0.13550(10) 0.068(2) Uani 1 1 d G . .
N21D N 0.7771(2) 0.2141(2) 0.21886(9) 0.0703(17) Uani 1 1 d G . .
N22D N 0.7781(2) 0.22519(17) 0.18415(10) 0.0586(14) Uani 1 1 d G . .
C23D C 0.8070(3) 0.1756(2) 0.16855(10) 0.083(2) Uani 1 1 d G . .
C24D C 0.8238(4) 0.1339(2) 0.19362(15) 0.113(4) Uani 1 1 d G . .
H24D H 0.8439 0.0966 0.1902 0.136 Uiso 1 1 calc R . .
C25D C 0.8053(3) 0.1577(2) 0.22471(11) 0.103(3) Uani 1 1 d G . .
H25D H 0.8109 0.1392 0.2457 0.123 Uiso 1 1 calc R . .
C26D C 0.7582(3) 0.2585(4) 0.24122(18) 0.0647(19) Uani 1 1 d . . .
H26G H 0.7457 0.2399 0.2625 0.078 Uiso 1 1 calc R . .
H26H H 0.7234 0.2809 0.2320 0.078 Uiso 1 1 calc R . .
N31D N 0.8287(2) 0.3772(2) 0.41680(10) 0.0752(19) Uani 1 1 d G . .
C32D C 0.8118(2) 0.3607(3) 0.44875(12) 0.085(3) Uani 1 1 d G . .
H32D H 0.7704 0.3611 0.4549 0.102 Uiso 1 1 calc R . .
C33D C 0.8553(3) 0.3435(4) 0.47168(11) 0.120(4) Uani 1 1 d G . .
H33D H 0.8437 0.3322 0.4935 0.144 Uiso 1 1 calc R . .
C34D C 0.9157(3) 0.3430(4) 0.46268(16) 0.160(6) Uani 1 1 d G . .
H34D H 0.9455 0.3313 0.4784 0.192 Uiso 1 1 calc R . .
C35D C 0.9327(2) 0.3595(4) 0.43074(18) 0.125(4) Uani 1 1 d G . .
H35D H 0.9740 0.3591 0.4246 0.150 Uiso 1 1 calc R . .
C36D C 0.8891(2) 0.3766(3) 0.40780(12) 0.103(4) Uani 1 1 d G . .
N41D N 0.8863(2) 0.4226(3) 0.32328(10) 0.079(2) Uani 1 1 d G . .
N42D N 0.85854(15) 0.4014(2) 0.35281(12) 0.0654(16) Uani 1 1 d G . .
C43D C 0.9044(2) 0.3917(3) 0.37680(11) 0.087(3) Uani 1 1 d G . .
C44D C 0.96052(17) 0.4070(4) 0.36210(16) 0.117(4) Uani 1 1 d GU . .
H44D H 0.9988 0.4048 0.3726 0.141 Uiso 1 1 calc R . .
C45D C 0.9493(2) 0.4260(4) 0.32903(15) 0.129(4) Uani 1 1 d GU . .
H45D H 0.9788 0.4388 0.3135 0.155 Uiso 1 1 calc R . .
C46D C 0.8535(3) 0.4323(3) 0.2935(2) 0.0663(19) Uani 1 1 d . . .
H46G H 0.8716 0.4670 0.2816 0.080 Uiso 1 1 calc R . .
H46H H 0.8117 0.4434 0.2993 0.080 Uiso 1 1 calc R . .
C51D C 0.80828(18) 0.29875(18) 0.24657(11) 0.0586(17) Uani 1 1 d G . .
C52D C 0.8663(2) 0.3067(2) 0.23242(12) 0.071(2) Uani 1 1 d G . .
H52D H 0.8840 0.2822 0.2157 0.085 Uiso 1 1 calc R . .
C53D C 0.89331(16) 0.3578(3) 0.24762(14) 0.080(2) Uani 1 1 d G . .
H53D H 0.9322 0.3734 0.2429 0.096 Uiso 1 1 calc R . .
C54D C 0.85194(19) 0.38132(19) 0.27116(12) 0.068(2) Uani 1 1 d G . .
O55D O 0.79938(14) 0.34486(18) 0.27051(9) 0.0579(11) Uani 1 1 d G . .
N11E N 0.7449(2) 0.32697(16) 0.36736(10) 0.0626(16) Uani 1 1 d G . .
C12E C 0.7659(2) 0.2734(2) 0.38101(11) 0.071(2) Uani 1 1 d G . .
H12E H 0.7895 0.2741 0.4007 0.086 Uiso 1 1 calc R . .
C13E C 0.7523(3) 0.21878(17) 0.36589(15) 0.096(3) Uani 1 1 d G . .
H13E H 0.7666 0.1822 0.3752 0.115 Uiso 1 1 calc R . .
C14E C 0.7177(3) 0.21772(19) 0.33712(15) 0.093(3) Uani 1 1 d G . .
H14E H 0.7084 0.1804 0.3268 0.111 Uiso 1 1 calc R . .
C15E C 0.6968(2) 0.2713(3) 0.32346(11) 0.078(2) Uani 1 1 d G . .
H15E H 0.6732 0.2706 0.3038 0.094 Uiso 1 1 calc R . .
C16E C 0.7104(2) 0.32591(19) 0.33858(11) 0.0601(18) Uani 1 1 d G . .
N21E N 0.6969(2) 0.48483(17) 0.32592(10) 0.0658(17) Uani 1 1 d G . .
N22E N 0.71836(18) 0.43327(19) 0.34311(8) 0.0583(14) Uani 1 1 d G . .
C23E C 0.6947(2) 0.38137(17) 0.32715(12) 0.0583(18) Uani 1 1 d G . .
C24E C 0.6587(2) 0.4008(3) 0.30008(11) 0.076(2) Uani 1 1 d G . .
H24E H 0.6374 0.3755 0.2851 0.091 Uiso 1 1 calc R . .
C25E C 0.6600(2) 0.4648(3) 0.29932(10) 0.085(3) Uani 1 1 d G . .
H25E H 0.6398 0.4898 0.2838 0.102 Uiso 1 1 calc R . .
C26E C 0.7157(4) 0.5438(3) 0.33506(18) 0.075(2) Uani 1 1 d . . .
H26I H 0.7092 0.5719 0.3163 0.090 Uiso 1 1 calc R . .
H26J H 0.7592 0.5436 0.3405 0.090 Uiso 1 1 calc R . .
N31E N 0.49885(15) 0.19402(18) 0.36952(10) 0.0516(13) Uani 1 1 d G . .
C32E C 0.5394(2) 0.1635(2) 0.34930(9) 0.0647(19) Uani 1 1 d G . .
H32E H 0.5289 0.1542 0.3270 0.078 Uiso 1 1 calc R . .
C33E C 0.59536(19) 0.1466(2) 0.36166(12) 0.077(2) Uani 1 1 d G . .
H33E H 0.6231 0.1258 0.3478 0.093 Uiso 1 1 calc R . .
C34E C 0.61077(16) 0.1602(2) 0.39426(13) 0.099(4) Uani 1 1 d G . .
H34E H 0.6490 0.1486 0.4027 0.119 Uiso 1 1 calc R . .
C35E C 0.5702(2) 0.1907(2) 0.41448(10) 0.070(2) Uani 1 1 d G . .
H35E H 0.5808 0.2000 0.4368 0.084 Uiso 1 1 calc R . .
C36E C 0.51427(18) 0.20760(19) 0.40212(10) 0.0611(19) Uani 1 1 d G . .
N41E N 0.61956(18) 0.7194(2) 0.42939(11) 0.0749(19) Uani 1 1 d G . .
N42E N 0.5816(2) 0.7458(2) 0.40501(8) 0.0589(14) Uani 1 1 d G . .
C43E C 0.52623(17) 0.7612(2) 0.42048(11) 0.0636(19) Uani 1 1 d G . .
C44E C 0.5300(2) 0.7443(3) 0.45442(11) 0.076(2) Uani 1 1 d G . .
H44E H 0.4992 0.7494 0.4706 0.091 Uiso 1 1 calc R . .
C45E C 0.5876(3) 0.7185(3) 0.45993(9) 0.088(3) Uani 1 1 d G . .
H45E H 0.6023 0.7033 0.4804 0.106 Uiso 1 1 calc R . .
C46E C 0.6724(4) 0.6910(4) 0.4201(2) 0.080(2) Uani 1 1 d . . .
H46I H 0.6974 0.6833 0.4400 0.096 Uiso 1 1 calc R . .
H46J H 0.6955 0.7175 0.4050 0.096 Uiso 1 1 calc R . .
C51E C 0.6813(3) 0.5634(2) 0.36365(11) 0.085(3) Uani 1 1 d G . .
C52E C 0.6323(3) 0.5416(2) 0.38290(16) 0.087(3) Uani 1 1 d G . .
H52E H 0.6120 0.5043 0.3798 0.104 Uiso 1 1 calc R . .
C53E C 0.6189(2) 0.5854(3) 0.40751(14) 0.085(3) Uani 1 1 d G . .
H53E H 0.5881 0.5825 0.4238 0.102 Uiso 1 1 calc R . .
C54E C 0.6596(3) 0.6342(2) 0.40348(11) 0.077(2) Uani 1 1 d G . .
O55E O 0.6981(2) 0.62060(19) 0.37637(10) 0.0837(17) Uani 1 1 d G . .
N11F N 0.7883(2) 0.49336(18) 0.40033(11) 0.0635(16) Uani 1 1 d G . .
C12F C 0.8345(2) 0.5287(2) 0.38756(12) 0.100(3) Uani 1 1 d GU . .
H12F H 0.8562 0.5157 0.3685 0.120 Uiso 1 1 calc R . .
C13F C 0.8490(2) 0.5831(2) 0.40264(16) 0.105(4) Uani 1 1 d G . .
H13F H 0.8806 0.6073 0.3939 0.126 Uiso 1 1 calc R . .
C14F C 0.8174(3) 0.6022(2) 0.43048(15) 0.092(3) Uani 1 1 d G . .
H14F H 0.8273 0.6394 0.4408 0.111 Uiso 1 1 calc R . .
C15F C 0.7711(2) 0.5669(2) 0.44325(10) 0.076(2) Uani 1 1 d G . .
H15F H 0.7495 0.5799 0.4623 0.092 Uiso 1 1 calc R . .
C16F C 0.75662(19) 0.5124(2) 0.42818(11) 0.0583(18) Uani 1 1 d G . .
N21F N 0.6444(2) 0.39799(18) 0.43628(12) 0.0747(18) Uani 1 1 d G . .
N22F N 0.69564(19) 0.42446(19) 0.42107(9) 0.0609(15) Uani 1 1 d G . .
C23F C 0.7103(2) 0.4776(2) 0.43896(12) 0.0648(19) Uani 1 1 d G . .
C24F C 0.6681(3) 0.4839(2) 0.46522(11) 0.081(3) Uani 1 1 d G . .
H24F H 0.6673 0.5156 0.4811 0.097 Uiso 1 1 calc R . .
C25F C 0.6274(2) 0.4348(2) 0.46356(12) 0.083(3) Uani 1 1 d G . .
H25F H 0.5945 0.4277 0.4781 0.099 Uiso 1 1 calc R . .
C26F C 0.6165(4) 0.3485(4) 0.4223(2) 0.077(2) Uani 1 1 d . . .
H26K H 0.5949 0.3259 0.4399 0.092 Uiso 1 1 calc R . .
H26L H 0.6475 0.3215 0.4128 0.092 Uiso 1 1 calc R . .
N31F N 0.32372(15) 0.2118(2) 0.34792(10) 0.0566(14) Uani 1 1 d G . .
C32F C 0.2783(2) 0.1752(2) 0.36044(12) 0.080(2) Uani 1 1 d G . .
H32F H 0.2879 0.1436 0.3755 0.096 Uiso 1 1 calc R . .
C33F C 0.21883(18) 0.1847(2) 0.35097(15) 0.082(2) Uani 1 1 d G . .
H33F H 0.1878 0.1597 0.3595 0.098 Uiso 1 1 calc R . .
C34F C 0.20481(16) 0.2309(3) 0.32898(15) 0.091(3) Uani 1 1 d G . .
H34F H 0.1642 0.2374 0.3225 0.109 Uiso 1 1 calc R . .
C35F C 0.2502(2) 0.2675(2) 0.31646(12) 0.074(2) Uani 1 1 d G . .
H35F H 0.2407 0.2991 0.3014 0.089 Uiso 1 1 calc R . .
C36F C 0.30970(19) 0.25796(19) 0.32593(11) 0.067(2) Uani 1 1 d G . .
N41F N 0.45627(15) 0.3134(2) 0.30917(11) 0.0674(17) Uani 1 1 d G . .
N42F N 0.41433(18) 0.27661(18) 0.32643(9) 0.0620(15) Uani 1 1 d G . .
C43F C 0.35583(15) 0.2901(2) 0.31426(11) 0.0539(17) Uani 1 1 d G . .
C44F C 0.3616(2) 0.3352(2) 0.28948(11) 0.068(2) Uani 1 1 d G . .
H44F H 0.3296 0.3527 0.2772 0.081 Uiso 1 1 calc R . .
C45F C 0.4237(2) 0.34962(19) 0.28634(11) 0.071(2) Uani 1 1 d G . .
H45F H 0.4405 0.3784 0.2716 0.085 Uiso 1 1 calc R . .
C46F C 0.5171(3) 0.3156(3) 0.31676(19) 0.066(2) Uani 1 1 d . . .
H46K H 0.5392 0.3348 0.2982 0.079 Uiso 1 1 calc R . .
H46L H 0.5327 0.2741 0.3194 0.079 Uiso 1 1 calc R . .
C51F C 0.5756(2) 0.3646(2) 0.39746(11) 0.066(2) Uani 1 1 d G . .
C52F C 0.5357(3) 0.4136(2) 0.39216(17) 0.122(4) Uani 1 1 d GU . .
H52F H 0.5298 0.4468 0.4067 0.147 Uiso 1 1 calc R . .
C53F C 0.5062(3) 0.4045(2) 0.36130(18) 0.106(3) Uani 1 1 d G . .
H53F H 0.4771 0.4304 0.3516 0.128 Uiso 1 1 calc R . .
C54F C 0.5279(2) 0.3497(2) 0.34752(11) 0.080(3) Uani 1 1 d G . .
O55F O 0.57078(19) 0.32508(16) 0.36986(11) 0.0647(13) Uani 1 1 d G . .
B11X B 0.5000 0.5000 0.2453(5) 0.128(3) Uiso 0.321(10) 2 d SPDU . 1
F12X F 0.5000 0.5000 0.2111(5) 0.129(3) Uiso 0.321(10) 2 d SPDU . 1
F13X F 0.5542(6) 0.4793(14) 0.2575(5) 0.129(3) Uiso 0.161(5) 1 d PDU . 1
F14X F 0.5096(15) 0.4426(3) 0.2574(5) 0.128(3) Uiso 0.161(5) 1 d PDU . 1
F15X F 0.4554(10) 0.4628(12) 0.2575(5) 0.128(3) Uiso 0.161(5) 1 d PDU . 1
B11Y B 0.5000 0.5000 0.2524(2) 0.128(3) Uiso 0.679(10) 2 d SPDU . 2
F12Y F 0.5000 0.5000 0.2867(2) 0.128(3) Uiso 0.679(10) 2 d SPDU . 2
F13Y F 0.5354(6) 0.4533(5) 0.2406(2) 0.129(3) Uiso 0.339(5) 1 d PDU . 2
F14Y F 0.4784(7) 0.4458(3) 0.2404(2) 0.129(3) Uiso 0.339(5) 1 d PDU . 2
F15Y F 0.44231(19) 0.4906(8) 0.2405(2) 0.126(3) Uiso 0.339(5) 1 d PDU . 2
B21 B 0.7725(4) 0.5788(5) 0.2485(3) 0.1064(15) Uiso 1 1 d DU . .
F22 F 0.7149(2) 0.5587(2) 0.24729(14) 0.1062(15) Uiso 1 1 d DU A .
F23X F 0.7705(5) 0.6396(4) 0.2425(3) 0.108(2) Uiso 0.496(8) 1 d PDU A 1
F24X F 0.8069(5) 0.5462(5) 0.2294(3) 0.108(2) Uiso 0.496(8) 1 d PDU A 1
F25X F 0.7925(5) 0.5761(6) 0.2820(3) 0.114(2) Uiso 0.496(8) 1 d PDU A 1
F23Y F 0.8035(4) 0.5768(5) 0.2156(2) 0.102(2) Uiso 0.504(8) 1 d PDU A 2
F24Y F 0.7783(5) 0.6391(4) 0.2572(3) 0.108(2) Uiso 0.504(8) 1 d PDU A 2
F25Y F 0.8080(5) 0.5435(5) 0.2699(3) 0.115(2) Uiso 0.504(8) 1 d PDU A 2
B31 B 0.5694(4) 0.2381(4) 0.2482(2) 0.0831(14) Uiso 1 1 d DU . .
F32 F 0.5808(2) 0.2040(2) 0.22012(12) 0.0885(12) Uiso 1 1 d DU . .
F33 F 0.6149(2) 0.2773(2) 0.25411(12) 0.0828(12) Uiso 1 1 d DU . .
F34 F 0.5614(2) 0.1999(2) 0.27582(13) 0.0946(13) Uiso 1 1 d DU . .
F35 F 0.5168(2) 0.2699(2) 0.24378(12) 0.0872(12) Uiso 1 1 d DU . .
B41 B 0.6739(5) 0.2532(5) 0.4858(3) 0.1115(16) Uiso 1 1 d DU . .
F42 F 0.6969(3) 0.2194(3) 0.51131(16) 0.1271(18) Uiso 1 1 d DU B .
F43X F 0.7018(4) 0.3097(3) 0.4904(2) 0.115(2) Uiso 0.711(6) 1 d PDU B 1
F44X F 0.6919(4) 0.2331(4) 0.45473(19) 0.107(2) Uiso 0.711(6) 1 d PDU B 1
F45X F 0.6132(3) 0.2620(4) 0.4858(2) 0.1090(19) Uiso 0.711(6) 1 d PDU B 1
F43Y F 0.6499(8) 0.3062(6) 0.4974(4) 0.110(2) Uiso 0.289(6) 1 d PDU B 2
F44Y F 0.6201(7) 0.2188(8) 0.4778(4) 0.114(2) Uiso 0.289(6) 1 d PDU B 2
F45Y F 0.7061(8) 0.2581(9) 0.4588(4) 0.109(2) Uiso 0.289(6) 1 d PDU B 2
B51 B 0.5252(4) 0.8046(4) 0.0144(2) 0.0847(13) Uiso 1 1 d DU . .
F52X F 0.4696(4) 0.7774(5) 0.0188(2) 0.0742(19) Uiso 0.485(9) 1 d PDU C 1
F53X F 0.5383(5) 0.8325(5) 0.0470(2) 0.089(2) Uiso 0.485(9) 1 d PDU C 1
F54X F 0.5675(5) 0.7658(5) 0.0079(3) 0.0923(18) Uiso 0.485(9) 1 d PDU C 1
F55X F 0.5218(5) 0.8554(5) -0.0062(3) 0.090(2) Uiso 0.485(9) 1 d PDU C 1
F52Y F 0.5394(5) 0.7415(4) 0.0022(2) 0.092(2) Uiso 0.515(9) 1 d PDU C 2
F53Y F 0.4647(3) 0.8022(5) 0.0206(2) 0.0729(18) Uiso 0.515(9) 1 d PDU C 2
F54Y F 0.5591(5) 0.8113(5) 0.0411(2) 0.0925(18) Uiso 0.515(9) 1 d PDU C 2
F55Y F 0.5357(4) 0.8380(4) -0.0126(2) 0.0860(19) Uiso 0.515(9) 1 d PDU C 2
B61 B 0.5000 0.5000 0.5000 0.073(3) Uiso 1 4 d SDU . .
F62 F 0.54902(19) 0.48446(19) 0.51946(11) 0.0739(11) Uiso 1 1 d DU . .
B71 B 0.5000 0.5000 0.0000 0.084(3) Uiso 1 4 d SDU . .
F72 F 0.5391(2) 0.4660(2) 0.02002(12) 0.0867(13) Uiso 1 1 d DU . .
C11S C 0.9343(5) 0.3635(5) 0.0191(3) 0.104(3) Uiso 1 1 d . . .
H11A H 0.9153 0.3785 -0.0013 0.156 Uiso 1 1 calc R . .
H11B H 0.9429 0.3204 0.0167 0.156 Uiso 1 1 calc R . .
H11C H 0.9720 0.3854 0.0230 0.156 Uiso 1 1 calc R . .
N12S N 0.8922(3) 0.3730(3) 0.04808(17) 0.0735(17) Uiso 1 1 d . . .
O13S O 0.8513(3) 0.3372(3) 0.04908(15) 0.0879(17) Uiso 1 1 d . . .
O14S O 0.8994(3) 0.4141(3) 0.06757(16) 0.0870(16) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0561(5) 0.0673(5) 0.0469(5) 0.0016(4) 0.0078(4) 0.0049(4)
Cu2 0.0538(5) 0.0562(5) 0.0412(4) -0.0060(4) 0.0021(4) -0.0013(3)
Cu3 0.0515(5) 0.0638(5) 0.0441(4) -0.0082(4) -0.0006(4) 0.0006(4)
Cu4 0.0583(5) 0.0540(5) 0.0514(5) 0.0089(4) 0.0036(4) 0.0070(4)
N11A 0.059(4) 0.081(4) 0.050(4) -0.013(3) -0.003(3) 0.014(3)
C12A 0.081(5) 0.043(4) 0.092(6) 0.013(4) 0.006(5) 0.008(4)
C13A 0.086(6) 0.067(5) 0.071(6) -0.001(4) 0.001(4) 0.019(4)
C14A 0.065(5) 0.094(6) 0.077(6) -0.032(5) -0.007(4) 0.024(4)
C15A 0.046(4) 0.074(5) 0.050(4) -0.015(4) 0.005(3) 0.005(3)
C16A 0.048(4) 0.064(4) 0.042(4) -0.009(3) -0.008(3) 0.005(3)
N21A 0.064(4) 0.064(4) 0.053(3) 0.002(3) 0.004(3) -0.008(3)
N22A 0.069(4) 0.082(4) 0.029(3) 0.000(3) 0.001(3) 0.001(3)
C23A 0.066(5) 0.093(6) 0.035(4) -0.011(4) -0.003(3) -0.005(4)
C24A 0.071(5) 0.079(5) 0.041(4) -0.006(3) 0.000(3) 0.011(4)
C25A 0.100(6) 0.091(6) 0.036(4) 0.001(4) 0.006(4) -0.022(5)
C26A 0.078(5) 0.077(5) 0.040(4) 0.010(4) 0.007(3) 0.017(4)
N31A 0.056(3) 0.052(3) 0.047(3) -0.004(2) -0.003(2) -0.001(2)
C32A 0.063(4) 0.056(4) 0.061(4) 0.000(3) 0.013(3) 0.005(3)
C33A 0.066(4) 0.069(5) 0.061(5) -0.011(4) 0.009(4) 0.000(4)
C34A 0.052(4) 0.072(5) 0.082(6) -0.029(4) -0.006(4) -0.006(3)
C35A 0.057(4) 0.069(5) 0.056(4) -0.001(4) 0.005(3) 0.005(4)
C36A 0.055(4) 0.065(4) 0.058(5) -0.010(4) 0.005(3) 0.004(3)
N41A 0.071(4) 0.063(4) 0.050(4) 0.000(3) 0.014(3) 0.007(3)
N42A 0.060(4) 0.068(4) 0.052(3) 0.012(3) 0.016(3) 0.000(3)
C43A 0.068(4) 0.068(5) 0.039(4) -0.007(3) -0.006(3) 0.006(4)
C44A 0.073(5) 0.097(6) 0.042(4) -0.013(4) 0.002(4) 0.006(4)
C45A 0.101(6) 0.081(5) 0.038(4) 0.001(4) 0.019(4) 0.009(5)
C46A 0.083(5) 0.053(4) 0.056(4) 0.004(3) 0.025(4) -0.005(4)
C51A 0.075(5) 0.052(4) 0.059(5) 0.009(3) 0.018(4) -0.004(3)
C52A 0.075(5) 0.065(4) 0.063(5) -0.009(4) 0.024(4) -0.005(4)
C53A 0.082(6) 0.074(5) 0.064(5) -0.002(4) 0.011(4) -0.007(4)
C54A 0.072(5) 0.058(4) 0.042(4) 0.004(3) 0.009(3) -0.006(4)
O55A 0.068(3) 0.066(3) 0.067(3) 0.011(3) 0.013(3) 0.011(2)
N11B 0.071(4) 0.064(4) 0.047(3) 0.002(3) 0.008(3) -0.001(3)
C12B 0.049(4) 0.086(5) 0.066(5) 0.000(4) 0.001(3) 0.020(4)
C13B 0.051(5) 0.123(7) 0.079(6) 0.001(5) 0.022(4) 0.011(5)
C14B 0.046(4) 0.110(6) 0.057(5) -0.007(4) 0.015(3) 0.000(4)
C15B 0.093(6) 0.065(5) 0.063(5) 0.005(4) 0.026(4) -0.002(4)
C16B 0.063(4) 0.072(5) 0.039(4) 0.009(3) 0.019(3) 0.007(4)
N21B 0.064(4) 0.083(4) 0.051(4) -0.008(3) 0.011(3) 0.004(3)
N22B 0.083(4) 0.059(4) 0.060(4) 0.002(3) -0.002(3) 0.005(3)
C23B 0.090(6) 0.051(4) 0.048(4) 0.000(3) -0.014(4) 0.002(4)
C24B 0.094(6) 0.077(5) 0.046(4) 0.006(4) 0.011(4) -0.002(4)
C25B 0.066(5) 0.101(6) 0.066(5) -0.010(5) 0.004(4) -0.003(4)
C26B 0.054(4) 0.082(5) 0.066(5) 0.003(4) 0.001(4) 0.007(4)
N31B 0.066(4) 0.064(3) 0.042(3) 0.000(3) 0.000(3) -0.001(3)
C32B 0.065(5) 0.079(5) 0.050(4) -0.015(4) -0.002(3) -0.006(4)
C33B 0.051(4) 0.096(6) 0.073(5) 0.001(5) -0.006(4) -0.007(4)
C34B 0.089(6) 0.071(5) 0.088(6) 0.005(5) -0.024(5) -0.032(5)
C35B 0.083(6) 0.072(5) 0.056(5) -0.010(4) -0.018(4) 0.013(4)
C36B 0.065(4) 0.045(4) 0.040(4) -0.009(3) -0.018(3) 0.000(3)
N41B 0.067(4) 0.071(4) 0.048(3) 0.017(3) 0.005(3) 0.017(3)
N42B 0.068(4) 0.067(4) 0.038(3) 0.010(3) 0.017(3) 0.013(3)
C43B 0.097(6) 0.042(4) 0.047(4) -0.001(3) -0.002(4) 0.006(4)
C44B 0.116(7) 0.066(5) 0.031(4) 0.003(3) 0.005(4) 0.021(5)
C45B 0.098(6) 0.070(5) 0.059(5) 0.001(4) 0.006(4) 0.045(5)
C46B 0.044(4) 0.108(6) 0.058(5) 0.016(4) 0.005(3) 0.025(4)
C51B 0.060(4) 0.073(5) 0.070(5) 0.006(4) 0.008(4) 0.012(4)
C52B 0.054(5) 0.099(7) 0.130(8) 0.049(6) -0.035(5) 0.003(4)
C53B 0.082(5) 0.058(4) 0.082(6) 0.023(4) -0.016(4) -0.003(4)
C54B 0.041(4) 0.085(5) 0.071(5) -0.023(4) 0.021(3) -0.002(3)
O55B 0.059(3) 0.080(3) 0.061(3) 0.005(3) 0.009(2) 0.012(3)
N11C 0.077(4) 0.074(4) 0.066(4) 0.010(3) 0.015(3) 0.025(4)
C12C 0.076(5) 0.085(5) 0.046(4) 0.004(4) 0.004(4) -0.001(4)
C13C 0.117(7) 0.090(6) 0.061(5) 0.003(5) -0.013(5) -0.004(6)
C14C 0.090(6) 0.083(6) 0.094(7) 0.016(5) 0.004(5) -0.002(5)
C15C 0.098(6) 0.072(5) 0.080(6) -0.006(5) 0.005(5) -0.011(5)
C16C 0.074(5) 0.071(5) 0.070(5) -0.004(4) 0.009(4) -0.011(4)
N21C 0.065(4) 0.118(6) 0.067(5) -0.003(4) -0.008(3) 0.004(4)
N22C 0.067(4) 0.108(5) 0.067(4) -0.020(4) 0.008(3) -0.006(4)
C23C 0.076(5) 0.086(6) 0.071(6) 0.005(5) 0.001(4) -0.012(4)
C24C 0.119(8) 0.095(7) 0.104(8) -0.022(6) 0.038(7) -0.043(6)
C25C 0.093(7) 0.132(8) 0.079(7) -0.008(6) -0.001(5) -0.032(6)
C26C 0.104(7) 0.086(6) 0.068(6) 0.012(5) -0.019(5) 0.016(5)
N31C 0.064(4) 0.058(4) 0.091(5) -0.009(4) -0.001(3) -0.006(3)
C32C 0.091(6) 0.078(6) 0.075(6) -0.033(5) 0.013(5) -0.013(4)
C33C 0.148(10) 0.119(9) 0.099(8) -0.060(7) 0.029(7) -0.053(8)
C34C 0.166(12) 0.070(8) 0.29(2) -0.106(12) 0.043(14) -0.009(8)
C35C 0.138(9) 0.071(6) 0.133(10) -0.042(6) 0.037(8) -0.030(6)
C36C 0.079(6) 0.077(6) 0.123(9) -0.012(6) 0.015(6) -0.021(5)
N41C 0.080(5) 0.128(7) 0.068(5) 0.037(5) 0.000(4) 0.014(4)
N42C 0.079(4) 0.061(4) 0.095(5) -0.006(4) -0.007(4) 0.011(3)
C43C 0.064(5) 0.095(7) 0.105(7) 0.012(6) -0.005(5) 0.016(4)
C44C 0.117(9) 0.086(7) 0.193(14) 0.061(9) 0.014(9) 0.010(6)
C45C 0.166(12) 0.126(10) 0.141(11) 0.057(9) -0.024(9) 0.070(9)
C46C 0.066(5) 0.113(7) 0.076(6) 0.002(5) -0.031(5) -0.002(5)
C51C 0.095(7) 0.102(6) 0.051(5) 0.026(5) -0.025(4) 0.006(5)
C52C 0.067(5) 0.138(8) 0.049(5) 0.012(5) -0.002(4) -0.022(5)
C53C 0.084(6) 0.110(7) 0.069(6) 0.019(5) -0.020(5) -0.020(5)
C54C 0.094(7) 0.115(7) 0.038(4) 0.016(4) 0.010(4) 0.011(5)
O55C 0.079(4) 0.119(5) 0.062(4) 0.012(3) -0.021(3) 0.005(3)
N11D 0.056(3) 0.062(4) 0.068(4) -0.020(3) 0.003(3) 0.000(3)
C12D 0.074(5) 0.079(5) 0.055(5) -0.016(4) -0.003(4) -0.002(4)
C13D 0.101(7) 0.092(7) 0.082(6) -0.020(5) 0.029(5) 0.000(5)
C14D 0.202(14) 0.094(8) 0.148(12) -0.063(8) -0.016(10) 0.055(9)
C15D 0.144(9) 0.089(7) 0.093(8) -0.026(6) 0.026(7) 0.010(6)
C16D 0.079(5) 0.072(5) 0.054(5) -0.016(4) 0.002(4) 0.010(4)
N21D 0.086(4) 0.074(4) 0.051(4) -0.004(3) -0.010(3) -0.007(3)
N22D 0.063(4) 0.056(3) 0.057(4) 0.000(3) -0.011(3) -0.012(3)
C23D 0.096(6) 0.072(5) 0.080(6) 0.010(4) -0.015(5) 0.026(4)
C24D 0.179(11) 0.084(7) 0.078(7) 0.011(5) -0.009(7) 0.047(7)
C25D 0.150(9) 0.075(6) 0.083(7) 0.002(5) -0.036(6) 0.029(6)
C26D 0.069(5) 0.082(5) 0.044(4) -0.003(4) -0.005(3) 0.000(4)
N31D 0.086(5) 0.091(5) 0.048(4) -0.017(3) -0.023(3) 0.028(4)
C32D 0.117(7) 0.082(6) 0.056(5) 0.001(4) 0.000(5) 0.041(5)
C33D 0.114(8) 0.181(11) 0.066(6) -0.009(7) -0.033(6) 0.064(8)
C34D 0.163(13) 0.229(16) 0.088(9) -0.038(9) -0.078(9) 0.071(11)
C35D 0.106(8) 0.181(12) 0.090(8) -0.032(8) -0.051(7) 0.039(8)
C36D 0.077(6) 0.156(9) 0.075(6) -0.052(6) -0.026(5) 0.046(6)
N41D 0.047(4) 0.112(5) 0.079(5) -0.043(4) 0.003(3) -0.016(3)
N42D 0.050(3) 0.082(4) 0.064(4) -0.017(3) 0.008(3) -0.001(3)
C43D 0.048(4) 0.157(9) 0.056(5) -0.031(5) -0.003(4) -0.005(5)
C44D 0.069(6) 0.189(10) 0.093(7) -0.023(7) -0.005(5) 0.005(6)
C45D 0.090(7) 0.142(9) 0.156(10) -0.035(8) 0.025(7) -0.026(6)
C46D 0.064(5) 0.057(4) 0.078(5) 0.003(4) 0.011(4) -0.007(3)
C51D 0.052(4) 0.079(5) 0.045(4) -0.003(3) -0.002(3) -0.002(3)
C52D 0.059(4) 0.083(5) 0.072(5) -0.033(4) 0.008(4) 0.013(4)
C53D 0.043(4) 0.129(7) 0.067(5) -0.027(5) 0.006(4) -0.010(4)
C54D 0.066(5) 0.078(5) 0.059(5) -0.008(4) 0.005(4) 0.006(4)
O55D 0.051(3) 0.077(3) 0.046(3) -0.002(2) 0.004(2) -0.008(2)
N11E 0.072(4) 0.057(4) 0.059(4) -0.013(3) 0.018(3) -0.002(3)
C12E 0.081(5) 0.070(5) 0.063(5) 0.004(4) 0.018(4) 0.002(4)
C13E 0.164(10) 0.050(5) 0.074(6) 0.002(4) 0.041(6) -0.008(5)
C14E 0.110(7) 0.070(6) 0.098(7) -0.009(5) 0.057(6) -0.026(5)
C15E 0.082(6) 0.085(6) 0.067(5) -0.018(5) 0.016(4) -0.023(5)
C16E 0.052(4) 0.076(5) 0.052(4) -0.011(4) 0.007(3) -0.014(4)
N21E 0.083(4) 0.083(5) 0.031(3) -0.003(3) -0.002(3) 0.028(3)
N22E 0.058(3) 0.076(4) 0.041(3) -0.006(3) 0.015(3) 0.000(3)
C23E 0.033(3) 0.101(6) 0.042(4) -0.005(4) 0.003(3) -0.011(3)
C24E 0.038(4) 0.123(8) 0.066(5) -0.009(5) 0.000(3) -0.018(4)
C25E 0.064(5) 0.141(9) 0.051(5) 0.017(5) -0.004(4) 0.033(5)
C26E 0.125(7) 0.062(5) 0.038(4) -0.002(3) 0.006(4) 0.016(4)
N31E 0.054(3) 0.054(3) 0.046(3) 0.004(2) 0.008(3) 0.005(3)
C32E 0.066(5) 0.053(4) 0.074(5) 0.013(4) 0.006(4) 0.011(3)
C33E 0.092(6) 0.087(6) 0.053(5) 0.012(4) 0.018(4) 0.025(5)
C34E 0.048(4) 0.094(6) 0.156(10) 0.066(7) -0.007(5) -0.003(4)
C35E 0.069(5) 0.066(5) 0.076(5) 0.018(4) 0.012(4) 0.011(4)
C36E 0.055(4) 0.048(4) 0.081(6) 0.013(4) 0.000(4) 0.003(3)
N41E 0.110(5) 0.053(4) 0.062(4) -0.012(3) -0.021(4) 0.019(4)
N42E 0.060(3) 0.063(4) 0.053(3) -0.012(3) -0.004(3) 0.005(3)
C43E 0.083(5) 0.057(4) 0.051(4) -0.003(3) -0.004(4) -0.005(4)
C44E 0.092(6) 0.075(5) 0.060(5) -0.002(4) -0.003(4) -0.001(5)
C45E 0.142(9) 0.068(5) 0.054(5) 0.004(4) 0.013(5) 0.013(5)
C46E 0.080(6) 0.071(5) 0.089(6) -0.019(5) -0.019(5) 0.025(4)
C51E 0.133(8) 0.065(5) 0.057(5) -0.007(4) -0.022(5) 0.028(5)
C52E 0.072(5) 0.087(6) 0.102(7) -0.028(5) -0.012(5) 0.021(4)
C53E 0.078(6) 0.107(7) 0.070(6) -0.030(5) -0.016(4) 0.032(5)
C54E 0.081(6) 0.092(6) 0.059(5) -0.002(4) 0.005(4) 0.051(5)
O55E 0.134(5) 0.073(3) 0.044(3) 0.006(2) -0.009(3) 0.036(3)
N11F 0.063(4) 0.067(4) 0.060(4) -0.026(3) 0.000(3) 0.002(3)
C12F 0.065(5) 0.122(7) 0.114(7) -0.060(6) 0.014(5) -0.008(5)
C13F 0.072(6) 0.085(6) 0.159(10) -0.050(7) 0.025(6) -0.020(5)
C14F 0.086(6) 0.104(7) 0.087(6) -0.051(5) -0.006(5) -0.023(5)
C15F 0.071(5) 0.099(6) 0.058(5) -0.017(4) -0.016(4) 0.018(5)
C16F 0.049(4) 0.081(5) 0.045(4) -0.019(4) -0.006(3) 0.011(4)
N21F 0.095(5) 0.068(4) 0.061(4) 0.007(3) 0.018(4) 0.023(4)
N22F 0.066(4) 0.067(4) 0.050(3) 0.006(3) 0.025(3) 0.008(3)
C23F 0.082(5) 0.072(5) 0.040(4) -0.010(3) 0.005(4) 0.012(4)
C24F 0.130(7) 0.080(6) 0.032(4) -0.001(4) 0.012(4) 0.026(5)
C25F 0.120(7) 0.070(5) 0.058(5) 0.006(4) 0.037(5) 0.010(5)
C26F 0.096(6) 0.063(5) 0.071(6) 0.003(4) 0.024(5) -0.009(4)
N31F 0.060(4) 0.074(4) 0.036(3) 0.013(3) -0.003(2) 0.011(3)
C32F 0.061(5) 0.115(7) 0.065(5) -0.008(5) -0.004(4) 0.004(5)
C33F 0.064(5) 0.088(6) 0.093(6) 0.025(5) 0.014(4) 0.007(4)
C34F 0.066(5) 0.099(7) 0.108(7) 0.008(6) 0.025(5) 0.016(5)
C35F 0.081(6) 0.073(5) 0.067(5) -0.004(4) -0.009(4) 0.029(4)
C36F 0.081(5) 0.078(5) 0.043(4) -0.006(4) 0.015(4) 0.006(4)
N41F 0.089(5) 0.068(4) 0.045(3) 0.004(3) 0.016(3) 0.010(3)
N42F 0.066(4) 0.071(4) 0.049(3) 0.011(3) 0.031(3) 0.010(3)
C43F 0.054(4) 0.067(4) 0.040(4) -0.009(3) -0.002(3) 0.020(3)
C44F 0.081(5) 0.071(5) 0.052(4) 0.012(4) 0.003(4) 0.020(4)
C45F 0.100(6) 0.054(4) 0.058(5) 0.003(3) 0.020(4) 0.014(4)
C46F 0.067(5) 0.071(5) 0.059(5) 0.017(4) 0.016(4) 0.017(4)
C51F 0.059(4) 0.058(4) 0.083(6) -0.001(4) 0.027(4) -0.016(4)
C52F 0.080(6) 0.123(8) 0.163(9) -0.056(7) -0.030(6) 0.007(6)
C53F 0.103(7) 0.061(5) 0.155(10) -0.022(6) -0.042(7) 0.017(5)
C54F 0.058(5) 0.075(5) 0.108(7) 0.004(5) 0.035(5) -0.010(4)
O55F 0.077(3) 0.061(3) 0.056(3) 0.016(2) 0.022(2) 0.003(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11B 2.002(3) . ?
Cu1 N11A 2.019(3) . ?
Cu1 N22A 2.043(3) . ?
Cu1 N11C 2.051(4) . ?
Cu1 N22B 2.30(2) 2_665 ?
Cu1 N22C 2.327(4) . ?
Cu2 N31B 2.016(3) . ?
Cu2 N31A 2.022(3) . ?
Cu2 N42B 2.042(3) . ?
Cu2 N11D 2.084(3) . ?
Cu2 N42A 2.241(3) . ?
Cu2 N22D 2.331(3) . ?
Cu3 N11F 2.017(3) . ?
Cu3 N22E 2.026(3) . ?
Cu3 N11E 2.026(3) . ?
Cu3 N31D 2.037(4) . ?
Cu3 N22F 2.258(3) . ?
Cu3 N42D 2.340(4) . ?
Cu4 N31F 1.986(3) . ?
Cu4 N31E 2.019(3) . ?
Cu4 N42F 2.053(3) . ?
Cu4 N31C 2.104(4) 2_665 ?
Cu4 N42E 2.25(4) 2_665 ?
Cu4 N42C 2.32(6) 2_665 ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C23A 1.350(5) . ?
N21A C26A 1.373(8) . ?
N21A N22A 1.4200 . ?
N21A C25A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.433(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.359(5) . ?
N41A N42A 1.4200 . ?
N41A C45A 1.4200 . ?
N41A C46A 1.443(8) . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.445(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.4200 . ?
C51A O55A 1.4200 . ?
C52A C53A 1.4200 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.4200 . ?
C53A H53A 0.9500 . ?
C54A O55A 1.4200 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C23B 1.35(2) 2_665 ?
N21B C26B 1.358(8) . ?
N21B N22B 1.4200 . ?
N21B C25B 1.4200 . ?
N22B C23B 1.4200 . ?
N22B Cu1 2.297(4) 2_665 ?
C23B C16B 1.35(2) 2_665 ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.431(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C43B 1.346(5) . ?
N41B C46B 1.364(9) . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.401(8) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.4200 . ?
C51B O55B 1.4200 . ?
C52B C53B 1.4200 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.4200 . ?
C53B H53B 0.9500 . ?
C54B O55B 1.4200 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C23C 1.328(6) . ?
N21C C26C 1.370(10) . ?
N21C N22C 1.4200 . ?
N21C C25C 1.4200 . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.498(10) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
N31C Cu4 2.104(4) 2_665 ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C43C 1.354(8) . ?
N41C C46C 1.395(11) . ?
N41C N42C 1.4200 . ?
N41C C45C 1.4200 . ?
N42C C43C 1.4200 . ?
N42C Cu4 2.324(4) 2_665 ?
C43C C44C 1.4200 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.396(10) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.4200 . ?
C51C O55C 1.4200 . ?
C52C C53C 1.4200 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.4200 . ?
C53C H53C 0.9500 . ?
C54C O55C 1.4200 . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D C23D 1.347(5) . ?
N21D C26D 1.400(8) . ?
N21D N22D 1.4200 . ?
N21D C25D 1.4200 . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C51D 1.442(8) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C43D 1.337(6) . ?
N41D C45D 1.4200 . ?
N41D N42D 1.4200 . ?
N41D C46D 1.420(9) . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C54D 1.446(8) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.4200 . ?
C51D O55D 1.4200 . ?
C52D C53D 1.4200 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.4200 . ?
C53D H53D 0.9500 . ?
C54D O55D 1.4200 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E C23E 1.360(6) . ?
N21E N22E 1.4200 . ?
N21E C25E 1.4200 . ?
N21E C26E 1.421(9) . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C25E H25E 0.9500 . ?
C26E C51E 1.449(8) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E H32E 0.9500 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E C43E 1.36(4) 2_665 ?
N41E C46E 1.385(9) . ?
N41E N42E 1.4200 . ?
N41E C45E 1.4200 . ?
N42E C43E 1.4200 . ?
N42E Cu4 2.249(4) 2_665 ?
C43E C36E 1.36(3) 2_665 ?
C43E C44E 1.4200 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C45E H45E 0.9500 . ?
C46E C54E 1.454(9) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E O55E 1.4200 . ?
C51E C52E 1.4200 . ?
C52E C53E 1.4200 . ?
C52E H52E 0.9500 . ?
C53E C54E 1.4200 . ?
C53E H53E 0.9500 . ?
C54E O55E 1.4200 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F H12F 0.9500 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F C23F 1.357(5) . ?
N21F C26F 1.381(9) . ?
N21F C25F 1.4200 . ?
N21F N22F 1.4200 . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
C26F C51F 1.399(10) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C33F 1.3900 . ?
C32F H32F 0.9500 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F C43F 1.334(5) . ?
N41F C46F 1.385(8) . ?
N41F C45F 1.4200 . ?
N41F N42F 1.4200 . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C45F H45F 0.9500 . ?
C46F C54F 1.472(9) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.4200 . ?
C51F O55F 1.4200 . ?
C52F C53F 1.4200 . ?
C52F H52F 0.9500 . ?
C53F C54F 1.4200 . ?
C53F H53F 0.9500 . ?
C54F O55F 1.4200 . ?
B11X F13X 1.378(2) . ?
B11X F13X 1.378(2) 2_665 ?
B11X F15X 1.379(2) 2_665 ?
B11X F15X 1.379(2) . ?
B11X F12X 1.379(2) . ?
B11X F14X 1.380(2) . ?
B11X F14X 1.380(2) 2_665 ?
F13X F14X 1.281(2) . ?
F13X F15X 1.303(7) 2_665 ?
F14X F15X 1.282(2) . ?
F15X F13X 1.303(7) 2_665 ?
B11Y F15Y 1.382(2) 2_665 ?
B11Y F15Y 1.382(2) . ?
B11Y F14Y 1.382(2) . ?
B11Y F14Y 1.382(2) 2_665 ?
B11Y F12Y 1.383(2) . ?
B11Y F13Y 1.384(2) . ?
B11Y F13Y 1.384(2) 2_665 ?
F13Y F14Y 1.276(2) . ?
F13Y F15Y 1.339(7) 2_665 ?
F14Y F15Y 1.278(2) . ?
F15Y F13Y 1.339(7) 2_665 ?
B21 F24X 1.304(12) . ?
B21 F22 1.354(10) . ?
B21 F23X 1.372(12) . ?
B21 F24Y 1.388(12) . ?
B21 F25Y 1.409(12) . ?
B21 F25X 1.422(12) . ?
B21 F23Y 1.495(12) . ?
B31 F33 1.354(10) . ?
B31 F35 1.376(10) . ?
B31 F32 1.386(10) . ?
B31 F34 1.408(10) . ?
B41 F45Y 1.308(14) . ?
B41 F45X 1.362(11) . ?
B41 F42 1.371(10) . ?
B41 F43Y 1.374(14) . ?
B41 F44X 1.389(12) . ?
B41 F43X 1.409(11) . ?
B41 F44Y 1.454(14) . ?
B51 F54X 1.300(11) . ?
B51 F54Y 1.321(11) . ?
B51 F55Y 1.339(11) . ?
B51 F53Y 1.368(11) . ?
B51 F52X 1.385(11) . ?
B51 F55X 1.403(12) . ?
B51 F53X 1.482(12) . ?
B51 F52Y 1.516(11) . ?
B61 F62 1.385(4) 3_566 ?
B61 F62 1.385(4) . ?
B61 F62 1.385(4) 2_665 ?
B61 F62 1.385(4) 4_656 ?
B71 F72 1.405(5) 3_565 ?
B71 F72 1.405(5) . ?
B71 F72 1.405(5) 4_655 ?
B71 F72 1.405(5) 2_665 ?
C11S N12S 1.511(12) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
N12S O13S 1.206(8) . ?
N12S O14S 1.215(8) . ?

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
_geom_angle_publ_flag

N11B Cu1 N11A 174.92(18) . . ?
N11B Cu1 N22A 98.89(17) . . ?
N11A Cu1 N22A 80.31(17) . . ?
N11B Cu1 N11C 88.45(18) . . ?
N11A Cu1 N11C 93.01(18) . . ?
N22A Cu1 N11C 169.62(19) . . ?
N11B Cu1 N22B 77.2(8) . 2_665 ?
N11A Cu1 N22B 97.8(8) . 2_665 ?
N22A Cu1 N22B 93.6(6) . 2_665 ?
N11C Cu1 N22B 95.1(6) . 2_665 ?
N11B Cu1 N22C 96.63(18) . . ?
N11A Cu1 N22C 88.45(19) . . ?
N22A Cu1 N22C 96.21(18) . . ?
N11C Cu1 N22C 75.54(19) . . ?
N22B Cu1 N22C 169.1(6) 2_665 . ?
N31B Cu2 N31A 177.79(16) . . ?
N31B Cu2 N42B 80.26(16) . . ?
N31A Cu2 N42B 100.99(17) . . ?
N31B Cu2 N11D 93.82(17) . . ?
N31A Cu2 N11D 85.18(17) . . ?
N42B Cu2 N11D 170.51(18) . . ?
N31B Cu2 N42A 101.00(16) . . ?
N31A Cu2 N42A 77.11(15) . . ?
N42B Cu2 N42A 94.74(17) . . ?
N11D Cu2 N42A 93.66(18) . . ?
N31B Cu2 N22D 87.51(17) . . ?
N31A Cu2 N22D 94.14(16) . . ?
N42B Cu2 N22D 96.73(16) . . ?
N11D Cu2 N22D 75.49(17) . . ?
N42A Cu2 N22D 166.74(16) . . ?
N11F Cu3 N22E 99.35(19) . . ?
N11F Cu3 N11E 176.50(18) . . ?
N22E Cu3 N11E 80.59(17) . . ?
N11F Cu3 N31D 87.7(2) . . ?
N22E Cu3 N31D 168.97(18) . . ?
N11E Cu3 N31D 92.9(2) . . ?
N11F Cu3 N22F 77.97(16) . . ?
N22E Cu3 N22F 95.99(17) . . ?
N11E Cu3 N22F 98.55(17) . . ?
N31D Cu3 N22F 93.76(19) . . ?
N11F Cu3 N42D 94.38(18) . . ?
N22E Cu3 N42D 94.56(17) . . ?
N11E Cu3 N42D 89.10(18) . . ?
N31D Cu3 N42D 76.35(18) . . ?
N22F Cu3 N42D 167.85(17) . . ?
N31F Cu4 N31E 176.36(18) . . ?
N31F Cu4 N42F 80.88(17) . . ?
N31E Cu4 N42F 101.16(16) . . ?
N31F Cu4 N31C 93.30(19) . 2_665 ?
N31E Cu4 N31C 85.16(18) . 2_665 ?
N42F Cu4 N31C 169.3(2) . 2_665 ?
N31F Cu4 N42E 100.3(11) . 2_665 ?
N31E Cu4 N42E 76.6(11) . 2_665 ?
N42F Cu4 N42E 96.3(5) . 2_665 ?
N31C Cu4 N42E 93.6(5) 2_665 2_665 ?
N31F Cu4 N42C 88(2) . 2_665 ?
N31E Cu4 N42C 95(2) . 2_665 ?
N42F Cu4 N42C 95.2(13) . 2_665 ?
N31C Cu4 N42C 75.5(13) 2_665 2_665 ?
N42E Cu4 N42C 166.7(19) 2_665 2_665 ?
C12A N11A C16A 120.0 . . ?
C12A N11A Cu1 125.8(2) . . ?
C16A N11A Cu1 114.2(2) . . ?
C13A C12A N11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
N11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C23A C16A C15A 123.8(3) . . ?
C23A C16A N11A 116.2(3) . . ?
C15A C16A N11A 120.0 . . ?
C26A N21A N22A 124.2(4) . . ?
C26A N21A C25A 127.8(4) . . ?
N22A N21A C25A 108.0 . . ?
N21A N22A C23A 108.0 . . ?
N21A N22A Cu1 140.2(2) . . ?
C23A N22A Cu1 111.4(2) . . ?
C16A C23A C24A 134.5(4) . . ?
C16A C23A N22A 117.5(4) . . ?
C24A C23A N22A 108.0 . . ?
C25A C24A C23A 108.0 . . ?
C25A C24A H24A 126.0 . . ?
C23A C24A H24A 126.0 . . ?
C24A C25A N21A 108.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C25A H25A 126.0 . . ?
N21A C26A C51A 110.7(6) . . ?
N21A C26A H26A 109.5 . . ?
C51A C26A H26A 109.5 . . ?
N21A C26A H26B 109.5 . . ?
C51A C26A H26B 109.5 . . ?
H26A C26A H26B 108.1 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Cu2 122.1(2) . . ?
C36A N31A Cu2 117.1(2) . . ?
N31A C32A C33A 120.0 . . ?
N31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C43A C36A C35A 122.3(3) . . ?
C43A C36A N31A 117.7(3) . . ?
C35A C36A N31A 120.0 . . ?
N42A N41A C45A 108.0 . . ?
N42A N41A C46A 120.9(4) . . ?
C45A N41A C46A 130.6(4) . . ?
N41A N42A C43A 108.0 . . ?
N41A N42A Cu2 140.9(2) . . ?
C43A N42A Cu2 108.7(2) . . ?
C36A C43A C44A 134.3(3) . . ?
C36A C43A N42A 117.6(3) . . ?
C44A C43A N42A 108.0 . . ?
C45A C44A C43A 108.0 . . ?
C45A C44A H44A 126.0 . . ?
C43A C44A H44A 126.0 . . ?
C44A C45A N41A 108.0 . . ?
C44A C45A H45A 126.0 . . ?
N41A C45A H45A 126.0 . . ?
N41A C46A C54A 107.9(5) . . ?
N41A C46A H46A 110.1 . . ?
C54A C46A H46A 110.1 . . ?
N41A C46A H46B 110.1 . . ?
C54A C46A H46B 110.1 . . ?
H46A C46A H46B 108.4 . . ?
C52A C51A O55A 108.0 . . ?
C52A C51A C26A 136.6(4) . . ?
O55A C51A C26A 115.2(4) . . ?
C53A C52A C51A 108.0 . . ?
C53A C52A H52A 126.0 . . ?
C51A C52A H52A 126.0 . . ?
C52A C53A C54A 108.0 . . ?
C52A C53A H53A 126.0 . . ?
C54A C53A H53A 126.0 . . ?
O55A C54A C53A 108.0 . . ?
O55A C54A C46A 114.2(5) . . ?
C53A C54A C46A 137.8(5) . . ?
C54A O55A C51A 108.0 . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Cu1 121.1(2) . . ?
C16B N11B Cu1 118.9(2) . . ?
N11B C12B C13B 120.0 . . ?
N11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C23B C16B C15B 122.9(11) 2_665 . ?
C23B C16B N11B 117.1(11) 2_665 . ?
C15B C16B N11B 120.0 . . ?
C26B N21B N22B 119.8(5) . . ?
C26B N21B C25B 131.7(5) . . ?
N22B N21B C25B 108.0 . . ?
N21B N22B C23B 108.0 . . ?
N21B N22B Cu1 145.1(2) . 2_665 ?
C23B N22B Cu1 106.5(2) . 2_665 ?
C16B C23B C24B 132.2(13) 2_665 . ?
C16B C23B N22B 119.7(13) 2_665 . ?
C24B C23B N22B 108.0 . . ?
C25B C24B C23B 108.0 . . ?
C25B C24B H24B 126.0 . . ?
C23B C24B H24B 126.0 . . ?
C24B C25B N21B 108.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C25B H25B 126.0 . . ?
N21B C26B C51B 113.3(6) . . ?
N21B C26B H26C 108.9 . . ?
C51B C26B H26C 108.9 . . ?
N21B C26B H26D 108.9 . . ?
C51B C26B H26D 108.9 . . ?
H26C C26B H26D 107.7 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Cu2 125.3(2) . . ?
C36B N31B Cu2 114.7(2) . . ?
C33B C32B N31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
N31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C43B C36B C35B 124.7(3) . . ?
C43B C36B N31B 115.3(3) . . ?
C35B C36B N31B 120.0 . . ?
C46B N41B N42B 123.6(5) . . ?
C46B N41B C45B 127.9(5) . . ?
N42B N41B C45B 108.0 . . ?
C43B N42B N41B 108.0 . . ?
C43B N42B Cu2 111.0(2) . . ?
N41B N42B Cu2 140.6(2) . . ?
C36B C43B C44B 133.7(4) . . ?
C36B C43B N42B 118.3(4) . . ?
C44B C43B N42B 108.0 . . ?
C45B C44B C43B 108.0 . . ?
C45B C44B H44B 126.0 . . ?
C43B C44B H44B 126.0 . . ?
C44B C45B N41B 108.0 . . ?
C44B C45B H45B 126.0 . . ?
N41B C45B H45B 126.0 . . ?
N41B C46B C54B 115.1(6) . . ?
N41B C46B H46C 108.5 . . ?
C54B C46B H46C 108.5 . . ?
N41B C46B H46D 108.5 . . ?
C54B C46B H46D 108.5 . . ?
H46C C46B H46D 107.5 . . ?
C52B C51B O55B 108.0 . . ?
C52B C51B C26B 136.9(5) . . ?
O55B C51B C26B 115.1(5) . . ?
C53B C52B C51B 108.0 . . ?
C53B C52B H52B 126.0 . . ?
C51B C52B H52B 126.0 . . ?
C52B C53B C54B 108.0 . . ?
C52B C53B H53B 126.0 . . ?
C54B C53B H53B 126.0 . . ?
C46B C54B O55B 119.1(5) . . ?
C46B C54B C53B 132.9(5) . . ?
O55B C54B C53B 108.0 . . ?
C54B O55B C51B 108.0 . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Cu1 120.6(3) . . ?
C16C N11C Cu1 119.3(3) . . ?
C13C C12C N11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
N11C C12C H12C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C23C C16C C15C 123.0(4) . . ?
C23C C16C N11C 117.0(4) . . ?
C15C C16C N11C 120.0 . . ?
C26C N21C N22C 122.5(6) . . ?
C26C N21C C25C 129.2(6) . . ?
N22C N21C C25C 108.0 . . ?
C23C N22C N21C 108.0 . . ?
C23C N22C Cu1 107.0(3) . . ?
N21C N22C Cu1 145.0(3) . . ?
C16C C23C N22C 120.9(5) . . ?
C16C C23C C24C 131.1(5) . . ?
N22C C23C C24C 108.0 . . ?
C25C C24C C23C 108.0 . . ?
C25C C24C H24C 126.0 . . ?
C23C C24C H24C 126.0 . . ?
N21C C25C C24C 108.0 . . ?
N21C C25C H25C 126.0 . . ?
C24C C25C H25C 126.0 . . ?
N21C C26C C51C 112.7(7) . . ?
N21C C26C H26E 109.0 . . ?
C51C C26C H26E 109.0 . . ?
N21C C26C H26F 109.0 . . ?
C51C C26C H26F 109.0 . . ?
H26E C26C H26F 107.8 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Cu4 122.5(3) . 2_665 ?
C36C N31C Cu4 116.2(3) . 2_665 ?
N31C C32C C33C 120.0 . . ?
N31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C43C C36C C35C 121.8(5) . . ?
C43C C36C N31C 118.1(5) . . ?
C35C C36C N31C 120.0 . . ?
C46C N41C N42C 123.4(6) . . ?
C46C N41C C45C 127.2(6) . . ?
N42C N41C C45C 108.0 . . ?
N41C N42C C43C 108.0 . . ?
N41C N42C Cu4 143.5(3) . 2_665 ?
C43C N42C Cu4 107.5(3) . 2_665 ?
C36C C43C C44C 132.2(5) . . ?
C36C C43C N42C 119.8(5) . . ?
C44C C43C N42C 108.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H44C 126.0 . . ?
C45C C44C H44C 126.0 . . ?
C44C C45C N41C 108.0 . . ?
C44C C45C H45C 126.0 . . ?
N41C C45C H45C 126.0 . . ?
N41C C46C C54C 109.3(7) . . ?
N41C C46C H46E 109.8 . . ?
C54C C46C H46E 109.8 . . ?
N41C C46C H46F 109.8 . . ?
C54C C46C H46F 109.8 . . ?
H46E C46C H46F 108.3 . . ?
C52C C51C O55C 108.0 . . ?
C52C C51C C26C 133.5(5) . . ?
O55C C51C C26C 118.5(5) . . ?
C51C C52C C53C 108.0 . . ?
C51C C52C H52C 126.0 . . ?
C53C C52C H52C 126.0 . . ?
C54C C53C C52C 108.0 . . ?
C54C C53C H53C 126.0 . . ?
C52C C53C H53C 126.0 . . ?
C46C C54C O55C 115.0(6) . . ?
C46C C54C C53C 136.9(6) . . ?
O55C C54C C53C 108.0 . . ?
C54C O55C C51C 108.0 . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Cu2 121.6(3) . . ?
C16D N11D Cu2 118.2(3) . . ?
C13D C12D N11D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
N11D C12D H12D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C16D C15D C14D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C23D C16D C15D 122.6(4) . . ?
C23D C16D N11D 117.4(4) . . ?
C15D C16D N11D 120.0 . . ?
C26D N21D N22D 121.1(5) . . ?
C26D N21D C25D 130.3(5) . . ?
N22D N21D C25D 108.0 . . ?
N21D N22D C23D 108.0 . . ?
N21D N22D Cu2 143.9(3) . . ?
C23D N22D Cu2 107.1(2) . . ?
C16D C23D C24D 131.4(4) . . ?
C16D C23D N22D 120.5(4) . . ?
C24D C23D N22D 108.0 . . ?
C23D C24D C25D 108.0 . . ?
C23D C24D H24D 126.0 . . ?
C25D C24D H24D 126.0 . . ?
C24D C25D N21D 108.0 . . ?
C24D C25D H25D 126.0 . . ?
N21D C25D H25D 126.0 . . ?
N21D C26D C51D 107.5(6) . . ?
N21D C26D H26G 110.2 . . ?
C51D C26D H26G 110.2 . . ?
N21D C26D H26H 110.2 . . ?
C51D C26D H26H 110.2 . . ?
H26G C26D H26H 108.5 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Cu3 122.6(3) . . ?
C36D N31D Cu3 117.2(3) . . ?
C33D C32D N31D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
N31D C32D H32D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C34D C35D C36D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C43D C36D C35D 120.9(4) . . ?
C43D C36D N31D 119.1(4) . . ?
C35D C36D N31D 120.0 . . ?
C45D N41D N42D 108.0 . . ?
C45D N41D C46D 129.3(5) . . ?
N42D N41D C46D 122.4(5) . . ?
N41D N42D C43D 108.0 . . ?
N41D N42D Cu3 141.0(3) . . ?
C43D N42D Cu3 105.5(3) . . ?
C36D C43D C44D 132.2(4) . . ?
C36D C43D N42D 119.5(4) . . ?
C44D C43D N42D 108.0 . . ?
C45D C44D C43D 108.0 . . ?
C45D C44D H44D 126.0 . . ?
C43D C44D H44D 126.0 . . ?
C44D C45D N41D 108.0 . . ?
C44D C45D H45D 126.0 . . ?
N41D C45D H45D 126.0 . . ?
N41D C46D C54D 114.8(6) . . ?
N41D C46D H46G 108.6 . . ?
C54D C46D H46G 108.6 . . ?
N41D C46D H46H 108.6 . . ?
C54D C46D H46H 108.6 . . ?
H46G C46D H46H 107.5 . . ?
C52D C51D O55D 108.0 . . ?
C52D C51D C26D 135.8(4) . . ?
O55D C51D C26D 116.1(4) . . ?
C51D C52D C53D 108.0 . . ?
C51D C52D H52D 126.0 . . ?
C53D C52D H52D 126.0 . . ?
C54D C53D C52D 108.0 . . ?
C54D C53D H53D 126.0 . . ?
C52D C53D H53D 126.0 . . ?
O55D C54D C53D 108.0 . . ?
O55D C54D C46D 118.6(4) . . ?
C53D C54D C46D 133.4(4) . . ?
C54D O55D C51D 108.0 . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Cu3 124.7(3) . . ?
C16E N11E Cu3 114.9(3) . . ?
C13E C12E N11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
N11E C12E H12E 120.0 . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C23E C16E C15E 125.9(4) . . ?
C23E C16E N11E 114.1(4) . . ?
C15E C16E N11E 120.0 . . ?
N22E N21E C25E 108.0 . . ?
N22E N21E C26E 121.1(5) . . ?
C25E N21E C26E 130.8(5) . . ?
C23E N22E N21E 108.0 . . ?
C23E N22E Cu3 111.1(2) . . ?
N21E N22E Cu3 140.9(2) . . ?
C16E C23E N22E 119.1(4) . . ?
C16E C23E C24E 132.8(4) . . ?
N22E C23E C24E 108.0 . . ?
C25E C24E C23E 108.0 . . ?
C25E C24E H24E 126.0 . . ?
C23E C24E H24E 126.0 . . ?
C24E C25E N21E 108.0 . . ?
C24E C25E H25E 126.0 . . ?
N21E C25E H25E 126.0 . . ?
N21E C26E C51E 109.1(6) . . ?
N21E C26E H26I 109.9 . . ?
C51E C26E H26I 109.9 . . ?
N21E C26E H26J 109.9 . . ?
C51E C26E H26J 109.9 . . ?
H26I C26E H26J 108.3 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Cu4 121.7(2) . . ?
C36E N31E Cu4 116.8(2) . . ?
C33E C32E N31E 120.0 . . ?
C33E C32E H32E 120.0 . . ?
N31E C32E H32E 120.0 . . ?
C32E C33E C34E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C36E C35E C34E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C43E C36E C35E 122.4(17) 2_665 . ?
C43E C36E N31E 117.6(17) 2_665 . ?
C35E C36E N31E 120.0 . . ?
C46E N41E N42E 120.2(5) . . ?
C46E N41E C45E 130.6(5) . . ?
N42E N41E C45E 108.0 . . ?
C43E N42E N41E 108.0 . . ?
C43E N42E Cu4 108.4(2) . 2_665 ?
N41E N42E Cu4 139.5(3) . 2_665 ?
C36E C43E N42E 117.2(16) 2_665 . ?
C36E C43E C44E 134.3(16) 2_665 . ?
N42E C43E C44E 108.0 . . ?
C43E C44E C45E 108.0 . . ?
C43E C44E H44E 126.0 . . ?
C45E C44E H44E 126.0 . . ?
N41E C45E C44E 108.0 . . ?
N41E C45E H45E 126.0 . . ?
C44E C45E H45E 126.0 . . ?
N41E C46E C54E 110.7(7) . . ?
N41E C46E H46I 109.5 . . ?
C54E C46E H46I 109.5 . . ?
N41E C46E H46J 109.5 . . ?
C54E C46E H46J 109.5 . . ?
H46I C46E H46J 108.1 . . ?
O55E C51E C52E 108.0 . . ?
O55E C51E C26E 114.6(5) . . ?
C52E C51E C26E 137.4(5) . . ?
C53E C52E C51E 108.0 . . ?
C53E C52E H52E 126.0 . . ?
C51E C52E H52E 126.0 . . ?
C52E C53E C54E 108.0 . . ?
C52E C53E H53E 126.0 . . ?
C54E C53E H53E 126.0 . . ?
O55E C54E C53E 108.0 . . ?
O55E C54E C46E 114.8(5) . . ?
C53E C54E C46E 137.2(5) . . ?
C51E O55E C54E 108.0 . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Cu3 123.0(2) . . ?
C16F N11F Cu3 116.7(2) . . ?
N11F C12F C13F 120.0 . . ?
N11F C12F H12F 120.0 . . ?
C13F C12F H12F 120.0 . . ?
C14F C13F C12F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C16F C15F C14F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C23F C16F C15F 122.1(4) . . ?
C23F C16F N11F 117.9(4) . . ?
C15F C16F N11F 120.0 . . ?
C26F N21F C25F 130.8(5) . . ?
C26F N21F N22F 120.9(5) . . ?
C25F N21F N22F 108.0 . . ?
C23F N22F N21F 108.0 . . ?
C23F N22F Cu3 107.1(2) . . ?
N21F N22F Cu3 144.4(2) . . ?
C16F C23F N22F 119.0(4) . . ?
C16F C23F C24F 132.9(4) . . ?
N22F C23F C24F 108.0 . . ?
C23F C24F C25F 108.0 . . ?
C23F C24F H24F 126.0 . . ?
C25F C24F H24F 126.0 . . ?
N21F C25F C24F 108.0 . . ?
N21F C25F H25F 126.0 . . ?
C24F C25F H25F 126.0 . . ?
N21F C26F C51F 112.2(6) . . ?
N21F C26F H26K 109.2 . . ?
C51F C26F H26K 109.2 . . ?
N21F C26F H26L 109.2 . . ?
C51F C26F H26L 109.2 . . ?
H26K C26F H26L 107.9 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Cu4 125.7(2) . . ?
C36F N31F Cu4 114.3(2) . . ?
C33F C32F N31F 120.0 . . ?
C33F C32F H32F 120.0 . . ?
N31F C32F H32F 120.0 . . ?
C32F C33F C34F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C35F C34F C33F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C43F C36F C35F 123.4(3) . . ?
C43F C36F N31F 116.6(3) . . ?
C35F C36F N31F 120.0 . . ?
C46F N41F C45F 128.3(4) . . ?
C46F N41F N42F 123.4(4) . . ?
C45F N41F N42F 108.0 . . ?
C43F N42F N41F 108.0 . . ?
C43F N42F Cu4 110.2(2) . . ?
N41F N42F Cu4 140.9(2) . . ?
C36F C43F N42F 117.9(4) . . ?
C36F C43F C44F 134.0(4) . . ?
N42F C43F C44F 108.0 . . ?
C43F C44F C45F 108.0 . . ?
C43F C44F H44F 126.0 . . ?
C45F C44F H44F 126.0 . . ?
N41F C45F C44F 108.0 . . ?
N41F C45F H45F 126.0 . . ?
C44F C45F H45F 126.0 . . ?
N41F C46F C54F 111.3(6) . . ?
N41F C46F H46K 109.4 . . ?
C54F C46F H46K 109.4 . . ?
N41F C46F H46L 109.4 . . ?
C54F C46F H46L 109.4 . . ?
H46K C46F H46L 108.0 . . ?
C26F C51F C52F 135.1(5) . . ?
C26F C51F O55F 116.9(5) . . ?
C52F C51F O55F 108.0 . . ?
C51F C52F C53F 108.0 . . ?
C51F C52F H52F 126.0 . . ?
C53F C52F H52F 126.0 . . ?
C54F C53F C52F 108.0 . . ?
C54F C53F H53F 126.0 . . ?
C52F C53F H53F 126.0 . . ?
O55F C54F C53F 108.0 . . ?
O55F C54F C46F 116.4(4) . . ?
C53F C54F C46F 135.6(4) . . ?
C54F O55F C51F 108.0 . . ?
F13X B11X F13X 138.1(5) . 2_665 ?
F13X B11X F15X 56.4(3) . 2_665 ?
F13X B11X F15X 107.4(2) 2_665 2_665 ?
F13X B11X F15X 107.4(2) . . ?
F13X B11X F15X 56.4(3) 2_665 . ?
F15X B11X F15X 138.3(5) 2_665 . ?
F13X B11X F12X 110.9(2) . . ?
F13X B11X F12X 110.9(2) 2_665 . ?
F15X B11X F12X 110.8(2) 2_665 . ?
F15X B11X F12X 110.8(2) . . ?
F13X B11X F14X 55.36(12) . . ?
F13X B11X F14X 108.4(3) 2_665 . ?
F15X B11X F14X 108.5(3) 2_665 . ?
F15X B11X F14X 55.40(12) . . ?
F12X B11X F14X 110.7(2) . . ?
F13X B11X F14X 108.4(3) . 2_665 ?
F13X B11X F14X 55.36(12) 2_665 2_665 ?
F15X B11X F14X 55.40(12) 2_665 2_665 ?
F15X B11X F14X 108.5(3) . 2_665 ?
F12X B11X F14X 110.7(2) . 2_665 ?
F14X B11X F14X 138.6(5) . 2_665 ?
F14X F13X F15X 120.0(3) . 2_665 ?
F14X F13X B11X 62.39(13) . . ?
F15X F13X B11X 61.81(19) 2_665 . ?
F13X F14X F15X 120.2(3) . . ?
F13X F14X B11X 62.25(13) . . ?
F15X F14X B11X 62.25(13) . . ?
F14X F15X F13X 119.8(3) . 2_665 ?
F14X F15X B11X 62.36(13) . . ?
F13X F15X B11X 61.77(19) 2_665 . ?
F15Y B11Y F15Y 139.7(4) 2_665 . ?
F15Y B11Y F14Y 109.5(3) 2_665 . ?
F15Y B11Y F14Y 55.05(11) . . ?
F15Y B11Y F14Y 55.05(11) 2_665 2_665 ?
F15Y B11Y F14Y 109.5(3) . 2_665 ?
F14Y B11Y F14Y 139.3(4) . 2_665 ?
F15Y B11Y F12Y 110.2(2) 2_665 . ?
F15Y B11Y F12Y 110.2(2) . . ?
F14Y B11Y F12Y 110.4(2) . . ?
F14Y B11Y F12Y 110.4(2) 2_665 . ?
F15Y B11Y F13Y 57.9(3) 2_665 . ?
F15Y B11Y F13Y 107.13(19) . . ?
F14Y B11Y F13Y 54.95(11) . . ?
F14Y B11Y F13Y 109.6(3) 2_665 . ?
F12Y B11Y F13Y 110.1(2) . . ?
F15Y B11Y F13Y 107.13(19) 2_665 2_665 ?
F15Y B11Y F13Y 57.9(3) . 2_665 ?
F14Y B11Y F13Y 109.6(3) . 2_665 ?
F14Y B11Y F13Y 54.95(11) 2_665 2_665 ?
F12Y B11Y F13Y 110.1(2) . 2_665 ?
F13Y B11Y F13Y 139.8(4) . 2_665 ?
F14Y F13Y F15Y 119.3(3) . 2_665 ?
F14Y F13Y B11Y 62.45(13) . . ?
F15Y F13Y B11Y 60.97(18) 2_665 . ?
F13Y F14Y F15Y 121.3(3) . . ?
F13Y F14Y B11Y 62.60(13) . . ?
F15Y F14Y B11Y 62.47(13) . . ?
F14Y F15Y F13Y 119.5(3) . 2_665 ?
F14Y F15Y B11Y 62.48(13) . . ?
F13Y F15Y B11Y 61.12(18) 2_665 . ?
F24X B21 F22 110.5(9) . . ?
F24X B21 F23X 117.5(10) . . ?
F22 B21 F23X 106.7(8) . . ?
F24X B21 F24Y 128.9(10) . . ?
F22 B21 F24Y 114.5(9) . . ?
F23X B21 F24Y 25.7(7) . . ?
F24X B21 F25Y 73.9(8) . . ?
F22 B21 F25Y 111.6(8) . . ?
F23X B21 F25Y 132.3(10) . . ?
F24Y B21 F25Y 109.3(9) . . ?
F24X B21 F25X 110.6(9) . . ?
F22 B21 F25X 108.4(8) . . ?
F23X B21 F25X 102.6(9) . . ?
F24Y B21 F25X 76.9(8) . . ?
F25Y B21 F25X 38.7(6) . . ?
F24X B21 F23Y 36.0(6) . . ?
F22 B21 F23Y 113.1(8) . . ?
F23X B21 F23Y 83.5(8) . . ?
F24Y B21 F23Y 102.0(8) . . ?
F25Y B21 F23Y 105.7(8) . . ?
F25X B21 F23Y 134.2(9) . . ?
F33 B31 F35 108.9(7) . . ?
F33 B31 F32 110.9(7) . . ?
F35 B31 F32 109.2(7) . . ?
F33 B31 F34 110.1(7) . . ?
F35 B31 F34 107.8(7) . . ?
F32 B31 F34 109.9(7) . . ?
F45Y B41 F45X 121.9(11) . . ?
F45Y B41 F42 117.8(10) . . ?
F45X B41 F42 116.7(8) . . ?
F45Y B41 F43Y 115.1(11) . . ?
F45X B41 F43Y 59.5(8) . . ?
F42 B41 F43Y 111.1(9) . . ?
F45Y B41 F44X 28.1(9) . . ?
F45X B41 F44X 109.3(8) . . ?
F42 B41 F44X 113.1(8) . . ?
F43Y B41 F44X 133.9(11) . . ?
F45Y B41 F43X 78.1(10) . . ?
F45X B41 F43X 107.8(8) . . ?
F42 B41 F43X 103.1(8) . . ?
F43Y B41 F43X 50.5(8) . . ?
F44X B41 F43X 106.1(8) . . ?
F45Y B41 F44Y 107.9(11) . . ?
F45X B41 F44Y 42.5(7) . . ?
F42 B41 F44Y 100.7(9) . . ?
F43Y B41 F44Y 101.9(10) . . ?
F44X B41 F44Y 82.3(10) . . ?
F43X B41 F44Y 148.9(10) . . ?
F54X B51 F54Y 80.0(8) . . ?
F54X B51 F55Y 94.4(8) . . ?
F54Y B51 F55Y 120.0(9) . . ?
F54X B51 F53Y 136.1(9) . . ?
F54Y B51 F53Y 114.5(8) . . ?
F55Y B51 F53Y 110.0(8) . . ?
F54X B51 F52X 112.4(8) . . ?
F54Y B51 F52X 116.9(9) . . ?
F55Y B51 F52X 120.1(9) . . ?
F53Y B51 F52X 23.7(5) . . ?
F54X B51 F55X 116.8(9) . . ?
F54Y B51 F55X 115.0(9) . . ?
F55Y B51 F55X 23.3(6) . . ?
F53Y B51 F55X 95.0(8) . . ?
F52X B51 F55X 112.2(8) . . ?
F54X B51 F53X 108.3(8) . . ?
F54Y B51 F53X 28.2(5) . . ?
F55Y B51 F53X 117.1(8) . . ?
F53Y B51 F53X 92.6(7) . . ?
F52X B51 F53X 104.0(8) . . ?
F55X B51 F53X 101.5(8) . . ?
F54X B51 F52Y 34.3(5) . . ?
F54Y B51 F52Y 104.4(8) . . ?
F55Y B51 F52Y 102.3(8) . . ?
F53Y B51 F52Y 103.2(7) . . ?
F52X B51 F52Y 79.9(7) . . ?
F55X B51 F52Y 124.2(8) . . ?
F53X B51 F52Y 129.2(8) . . ?
F62 B61 F62 108.70(17) 3_566 . ?
F62 B61 F62 108.70(17) 3_566 2_665 ?
F62 B61 F62 111.0(4) . 2_665 ?
F62 B61 F62 111.0(4) 3_566 4_656 ?
F62 B61 F62 108.70(18) . 4_656 ?
F62 B61 F62 108.70(17) 2_665 4_656 ?
F72 B71 F72 109.2(2) 3_565 . ?
F72 B71 F72 109.9(4) 3_565 4_655 ?
F72 B71 F72 109.2(2) . 4_655 ?
F72 B71 F72 109.2(2) 3_565 2_665 ?
F72 B71 F72 109.9(4) . 2_665 ?
F72 B71 F72 109.2(2) 4_655 2_665 ?
N12S C11S H11A 109.5 . . ?
N12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O13S N12S O14S 124.9(7) . . ?
O13S N12S C11S 113.5(7) . . ?
O14S N12S C11S 121.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11B Cu1 N11A C12A -103(2) . . . . ?
N22A Cu1 N11A C12A 175.6(3) . . . . ?
N11C Cu1 N11A C12A 3.6(3) . . . . ?
N22B Cu1 N11A C12A -92.0(6) 2_665 . . . ?
N22C Cu1 N11A C12A 79.0(3) . . . . ?
N11B Cu1 N11A C16A 78(2) . . . . ?
N22A Cu1 N11A C16A -3.7(2) . . . . ?
N11C Cu1 N11A C16A -175.7(2) . . . . ?
N22B Cu1 N11A C16A 88.7(6) 2_665 . . . ?
N22C Cu1 N11A C16A -100.3(3) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Cu1 N11A C12A C13A -179.3(3) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C23A 178.0(5) . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C23A -178.1(5) . . . . ?
Cu1 N11A C16A C23A 1.2(4) . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Cu1 N11A C16A C15A 179.3(3) . . . . ?
C26A N21A N22A C23A 178.6(6) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Cu1 6.7(7) . . . . ?
C25A N21A N22A Cu1 -171.9(5) . . . . ?
N11B Cu1 N22A N21A 2.2(4) . . . . ?
N11A Cu1 N22A N21A 177.1(5) . . . . ?
N11C Cu1 N22A N21A -132.4(10) . . . . ?
N22B Cu1 N22A N21A 79.8(9) 2_665 . . . ?
N22C Cu1 N22A N21A -95.5(4) . . . . ?
N11B Cu1 N22A C23A -169.5(2) . . . . ?
N11A Cu1 N22A C23A 5.4(3) . . . . ?
N11C Cu1 N22A C23A 55.8(11) . . . . ?
N22B Cu1 N22A C23A -91.9(8) 2_665 . . . ?
N22C Cu1 N22A C23A 92.7(3) . . . . ?
C15A C16A C23A C24A 4.2(7) . . . . ?
N11A C16A C23A C24A -177.7(4) . . . . ?
C15A C16A C23A N22A -174.4(3) . . . . ?
N11A C16A C23A N22A 3.7(5) . . . . ?
N21A N22A C23A C16A 178.9(5) . . . . ?
Cu1 N22A C23A C16A -6.6(4) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Cu1 N22A C23A C24A 174.4(3) . . . . ?
C16A C23A C24A C25A -178.7(6) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C26A N21A C25A C24A -178.5(6) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
N22A N21A C26A C51A -85.2(7) . . . . ?
C25A N21A C26A C51A 93.1(6) . . . . ?
N31B Cu2 N31A C32A 149(4) . . . . ?
N42B Cu2 N31A C32A -86.5(3) . . . . ?
N11D Cu2 N31A C32A 86.2(3) . . . . ?
N42A Cu2 N31A C32A -178.9(3) . . . . ?
N22D Cu2 N31A C32A 11.2(3) . . . . ?
N31B Cu2 N31A C36A -20(5) . . . . ?
N42B Cu2 N31A C36A 104.0(2) . . . . ?
N11D Cu2 N31A C36A -83.3(2) . . . . ?
N42A Cu2 N31A C36A 11.6(2) . . . . ?
N22D Cu2 N31A C36A -158.3(2) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Cu2 N31A C32A C33A -169.2(3) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C43A 179.8(5) . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C43A -179.8(5) . . . . ?
Cu2 N31A C36A C43A -10.1(4) . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Cu2 N31A C36A C35A 169.7(3) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A C43A 172.7(5) . . . . ?
C45A N41A N42A Cu2 159.3(5) . . . . ?
C46A N41A N42A Cu2 -28.1(7) . . . . ?
N31B Cu2 N42A N41A 8.3(4) . . . . ?
N31A Cu2 N42A N41A -170.5(4) . . . . ?
N42B Cu2 N42A N41A 89.3(4) . . . . ?
N11D Cu2 N42A N41A -86.3(4) . . . . ?
N22D Cu2 N42A N41A -120.9(7) . . . . ?
N31B Cu2 N42A C43A 167.5(2) . . . . ?
N31A Cu2 N42A C43A -11.3(2) . . . . ?
N42B Cu2 N42A C43A -111.5(2) . . . . ?
N11D Cu2 N42A C43A 72.9(3) . . . . ?
N22D Cu2 N42A C43A 38.3(8) . . . . ?
C35A C36A C43A C44A -5.6(7) . . . . ?
N31A C36A C43A C44A 174.2(4) . . . . ?
C35A C36A C43A N42A 179.1(3) . . . . ?
N31A C36A C43A N42A -1.1(5) . . . . ?
N41A N42A C43A C36A 176.5(5) . . . . ?
Cu2 N42A C43A C36A 10.1(4) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Cu2 N42A C43A C44A -166.4(3) . . . . ?
C36A C43A C44A C45A -175.6(6) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C46A N41A C45A C44A -171.7(6) . . . . ?
N42A N41A C46A C54A -80.7(6) . . . . ?
C45A N41A C46A C54A 90.1(6) . . . . ?
N21A C26A C51A C52A -0.4(9) . . . . ?
N21A C26A C51A O55A 175.1(4) . . . . ?
O55A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A 175.7(7) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A O55A 0.0 . . . . ?
C52A C53A C54A C46A 179.7(7) . . . . ?
N41A C46A C54A O55A 138.4(5) . . . . ?
N41A C46A C54A C53A -41.3(8) . . . . ?
C53A C54A O55A C51A 0.0 . . . . ?
C46A C54A O55A C51A -179.8(5) . . . . ?
C52A C51A O55A C54A 0.0 . . . . ?
C26A C51A O55A C54A -176.7(5) . . . . ?
N11A Cu1 N11B C12B -166.2(19) . . . . ?
N22A Cu1 N11B C12B -85.6(3) . . . . ?
N11C Cu1 N11B C12B 87.0(3) . . . . ?
N22B Cu1 N11B C12B -177.4(6) 2_665 . . . ?
N22C Cu1 N11B C12B 11.7(3) . . . . ?
N11A Cu1 N11B C16B 15(2) . . . . ?
N22A Cu1 N11B C16B 95.3(3) . . . . ?
N11C Cu1 N11B C16B -92.1(3) . . . . ?
N22B Cu1 N11B C16B 3.5(6) 2_665 . . . ?
N22C Cu1 N11B C16B -167.4(3) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Cu1 N11B C12B C13B -179.1(3) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C23B 179.3(12) . . . 2_665 ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C23B -179.3(12) . . . 2_665 ?
Cu1 N11B C16B C23B -0.2(12) . . . 2_665 ?
C12B N11B C16B C15B 0.0 . . . . ?
Cu1 N11B C16B C15B 179.1(3) . . . . ?
C26B N21B N22B C23B 172.5(6) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Cu1 -16.1(8) . . . 2_665 ?
C25B N21B N22B Cu1 171.4(6) . . . 2_665 ?
N21B N22B C23B C16B -177.1(16) . . . 2_665 ?
Cu1 N22B C23B C16B 8.1(16) 2_665 . . 2_665 ?
N21B N22B C23B C24B 0.0 . . . . ?
Cu1 N22B C23B C24B -174.9(3) 2_665 . . . ?
C16B C23B C24B C25B 176.6(19) 2_665 . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C26B N21B C25B C24B -171.2(7) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
N22B N21B C26B C51B -86.0(7) . . . . ?
C25B N21B C26B C51B 84.4(8) . . . . ?
N31A Cu2 N31B C32B -53(5) . . . . ?
N42B Cu2 N31B C32B -177.5(3) . . . . ?
N11D Cu2 N31B C32B 9.9(3) . . . . ?
N42A Cu2 N31B C32B -84.6(3) . . . . ?
N22D Cu2 N31B C32B 85.2(3) . . . . ?
N31A Cu2 N31B C36B 128(4) . . . . ?
N42B Cu2 N31B C36B 3.6(2) . . . . ?
N11D Cu2 N31B C36B -168.9(2) . . . . ?
N42A Cu2 N31B C36B 96.6(2) . . . . ?
N22D Cu2 N31B C36B -93.7(2) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Cu2 N31B C32B C33B -178.8(3) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C43B 179.6(5) . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C43B -179.6(4) . . . . ?
Cu2 N31B C36B C43B -0.7(4) . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Cu2 N31B C36B C35B 178.9(3) . . . . ?
C46B N41B N42B C43B 172.3(6) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
C46B N41B N42B Cu2 -15.7(7) . . . . ?
C45B N41B N42B Cu2 172.0(4) . . . . ?
N31B Cu2 N42B C43B -5.6(2) . . . . ?
N31A Cu2 N42B C43B 176.2(2) . . . . ?
N11D Cu2 N42B C43B 46.3(12) . . . . ?
N42A Cu2 N42B C43B -106.0(2) . . . . ?
N22D Cu2 N42B C43B 80.7(2) . . . . ?
N31B Cu2 N42B N41B -177.4(4) . . . . ?
N31A Cu2 N42B N41B 4.4(4) . . . . ?
N11D Cu2 N42B N41B -125.5(10) . . . . ?
N42A Cu2 N42B N41B 82.2(4) . . . . ?
N22D Cu2 N42B N41B -91.1(4) . . . . ?
C35B C36B C43B C44B -1.7(7) . . . . ?
N31B C36B C43B C44B 177.9(3) . . . . ?
C35B C36B C43B N42B 175.9(3) . . . . ?
N31B C36B C43B N42B -4.5(5) . . . . ?
N41B N42B C43B C36B -178.1(5) . . . . ?
Cu2 N42B C43B C36B 7.3(4) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
Cu2 N42B C43B C44B -174.6(3) . . . . ?
C36B C43B C44B C45B 177.7(6) . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
C46B N41B C45B C44B -171.8(6) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
N42B N41B C46B C54B -80.1(7) . . . . ?
C45B N41B C46B C54B 90.6(7) . . . . ?
N21B C26B C51B C52B -29.6(10) . . . . ?
N21B C26B C51B O55B 149.8(5) . . . . ?
O55B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B 179.4(7) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
N41B C46B C54B O55B 140.2(5) . . . . ?
N41B C46B C54B C53B -39.8(9) . . . . ?
C52B C53B C54B C46B -180.0(6) . . . . ?
C52B C53B C54B O55B 0.0 . . . . ?
C46B C54B O55B C51B 180.0(5) . . . . ?
C53B C54B O55B C51B 0.0 . . . . ?
C52B C51B O55B C54B 0.0 . . . . ?
C26B C51B O55B C54B -179.6(5) . . . . ?
N11B Cu1 N11C C12C 81.9(3) . . . . ?
N11A Cu1 N11C C12C -93.2(3) . . . . ?
N22A Cu1 N11C C12C -142.8(10) . . . . ?
N22B Cu1 N11C C12C 4.9(8) 2_665 . . . ?
N22C Cu1 N11C C12C 179.1(3) . . . . ?
N11B Cu1 N11C C16C -93.2(3) . . . . ?
N11A Cu1 N11C C16C 91.6(3) . . . . ?
N22A Cu1 N11C C16C 42.1(11) . . . . ?
N22B Cu1 N11C C16C -170.2(8) 2_665 . . . ?
N22C Cu1 N11C C16C 4.0(3) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Cu1 N11C C12C C13C -175.1(3) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C C23C -178.5(6) . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C23C 178.6(6) . . . . ?
Cu1 N11C C16C C23C -6.2(5) . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Cu1 N11C C16C C15C 175.2(3) . . . . ?
C26C N21C N22C C23C 174.2(7) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
C26C N21C N22C Cu1 -5.8(9) . . . . ?
C25C N21C N22C Cu1 -180.0(7) . . . . ?
N11B Cu1 N22C C23C 85.2(3) . . . . ?
N11A Cu1 N22C C23C -95.0(3) . . . . ?
N22A Cu1 N22C C23C -175.0(3) . . . . ?
N11C Cu1 N22C C23C -1.5(3) . . . . ?
N22B Cu1 N22C C23C 30(4) 2_665 . . . ?
N11B Cu1 N22C N21C -94.8(6) . . . . ?
N11A Cu1 N22C N21C 85.0(6) . . . . ?
N22A Cu1 N22C N21C 4.9(6) . . . . ?
N11C Cu1 N22C N21C 178.5(6) . . . . ?
N22B Cu1 N22C N21C -150(4) 2_665 . . . ?
C15C C16C C23C N22C -176.7(4) . . . . ?
N11C C16C C23C N22C 4.7(7) . . . . ?
C15C C16C C23C C24C 1.7(8) . . . . ?
N11C C16C C23C C24C -176.9(4) . . . . ?
N21C N22C C23C C16C 178.7(7) . . . . ?
Cu1 N22C C23C C16C -1.3(6) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
Cu1 N22C C23C C24C 180.0(4) . . . . ?
C16C C23C C24C C25C -178.6(7) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C26C N21C C25C C24C -173.7(8) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
N22C N21C C26C C51C -106.8(7) . . . . ?
C25C N21C C26C C51C 66.0(9) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Cu4 N31C C32C C33C -166.2(4) 2_665 . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C C43C -176.1(7) . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C43C 176.2(6) . . . . ?
Cu4 N31C C36C C43C -16.8(6) 2_665 . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Cu4 N31C C36C C35C 167.0(4) 2_665 . . . ?
C46C N41C N42C C43C 166.9(7) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
C46C N41C N42C Cu4 -26.6(10) . . . 2_665 ?
C45C N41C N42C Cu4 166.4(7) . . . 2_665 ?
C35C C36C C43C C44C 0.3(9) . . . . ?
N31C C36C C43C C44C -175.8(5) . . . . ?
C35C C36C C43C N42C -179.3(4) . . . . ?
N31C C36C C43C N42C 4.5(8) . . . . ?
N41C N42C C43C C36C 179.7(7) . . . . ?
Cu4 N42C C43C C36C 8.2(6) 2_665 . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
Cu4 N42C C43C C44C -171.6(4) 2_665 . . . ?
C36C C43C C44C C45C -179.7(8) . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
C46C N41C C45C C44C -166.3(7) . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
N42C N41C C46C C54C -74.9(9) . . . . ?
C45C N41C C46C C54C 89.5(8) . . . . ?
N21C C26C C51C C52C -79.0(8) . . . . ?
N21C C26C C51C O55C 101.1(7) . . . . ?
O55C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C -179.9(7) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
N41C C46C C54C O55C -175.1(5) . . . . ?
N41C C46C C54C C53C 2.4(11) . . . . ?
C52C C53C C54C C46C -177.7(9) . . . . ?
C52C C53C C54C O55C 0.0 . . . . ?
C46C C54C O55C C51C 178.3(7) . . . . ?
C53C C54C O55C C51C 0.0 . . . . ?
C52C C51C O55C C54C 0.0 . . . . ?
C26C C51C O55C C54C 179.9(6) . . . . ?
N31B Cu2 N11D C12D -89.8(3) . . . . ?
N31A Cu2 N11D C12D 88.2(3) . . . . ?
N42B Cu2 N11D C12D -140.8(10) . . . . ?
N42A Cu2 N11D C12D 11.5(3) . . . . ?
N22D Cu2 N11D C12D -176.2(3) . . . . ?
N31B Cu2 N11D C16D 94.5(3) . . . . ?
N31A Cu2 N11D C16D -87.5(3) . . . . ?
N42B Cu2 N11D C16D 43.4(12) . . . . ?
N42A Cu2 N11D C16D -164.3(3) . . . . ?
N22D Cu2 N11D C16D 8.0(3) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Cu2 N11D C12D C13D -175.7(4) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D C23D -179.4(6) . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C23D 179.4(6) . . . . ?
Cu2 N11D C16D C23D -4.7(6) . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Cu2 N11D C16D C15D 175.8(4) . . . . ?
C26D N21D N22D C23D 172.0(6) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
C26D N21D N22D Cu2 -22.0(8) . . . . ?
C25D N21D N22D Cu2 166.0(6) . . . . ?
N31B Cu2 N22D N21D 89.7(5) . . . . ?
N31A Cu2 N22D N21D -91.8(5) . . . . ?
N42B Cu2 N22D N21D 9.8(5) . . . . ?
N11D Cu2 N22D N21D -175.7(6) . . . . ?
N42A Cu2 N22D N21D -139.9(7) . . . . ?
N31B Cu2 N22D C23D -104.3(3) . . . . ?
N31A Cu2 N22D C23D 74.3(3) . . . . ?
N42B Cu2 N22D C23D 175.9(3) . . . . ?
N11D Cu2 N22D C23D -9.7(3) . . . . ?
N42A Cu2 N22D C23D 26.2(8) . . . . ?
C15D C16D C23D C24D -2.7(8) . . . . ?
N11D C16D C23D C24D 177.9(4) . . . . ?
C15D C16D C23D N22D 173.9(4) . . . . ?
N11D C16D C23D N22D -5.5(8) . . . . ?
N21D N22D C23D C16D -177.3(7) . . . . ?
Cu2 N22D C23D C16D 11.2(6) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
Cu2 N22D C23D C24D -171.4(4) . . . . ?
C16D C23D C24D C25D 177.0(8) . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
C26D N21D C25D C24D -171.0(7) . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
N22D N21D C26D C51D -81.0(7) . . . . ?
C25D N21D C26D C51D 89.0(7) . . . . ?
N11F Cu3 N31D C32D 90.0(4) . . . . ?
N22E Cu3 N31D C32D -139.8(10) . . . . ?
N11E Cu3 N31D C32D -86.5(4) . . . . ?
N22F Cu3 N31D C32D 12.2(4) . . . . ?
N42D Cu3 N31D C32D -174.9(4) . . . . ?
N11F Cu3 N31D C36D -84.3(3) . . . . ?
N22E Cu3 N31D C36D 45.9(12) . . . . ?
N11E Cu3 N31D C36D 99.2(3) . . . . ?
N22F Cu3 N31D C36D -162.1(3) . . . . ?
N42D Cu3 N31D C36D 10.8(3) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Cu3 N31D C32D C33D -174.2(4) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D C43D -178.9(7) . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C43D 178.9(7) . . . . ?
Cu3 N31D C36D C43D -6.6(6) . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Cu3 N31D C36D C35D 174.5(4) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
C46D N41D N42D C43D 175.1(6) . . . . ?
C45D N41D N42D Cu3 148.0(5) . . . . ?
C46D N41D N42D Cu3 -37.0(8) . . . . ?
N11F Cu3 N42D N41D -74.8(5) . . . . ?
N22E Cu3 N42D N41D 25.0(5) . . . . ?
N11E Cu3 N42D N41D 105.5(5) . . . . ?
N31D Cu3 N42D N41D -161.4(5) . . . . ?
N22F Cu3 N42D N41D -125.2(8) . . . . ?
N11F Cu3 N42D C43D 73.6(3) . . . . ?
N22E Cu3 N42D C43D 173.4(3) . . . . ?
N11E Cu3 N42D C43D -106.1(3) . . . . ?
N31D Cu3 N42D C43D -12.9(3) . . . . ?
N22F Cu3 N42D C43D 23.2(9) . . . . ?
C35D C36D C43D C44D -15.6(8) . . . . ?
N31D C36D C43D C44D 165.5(5) . . . . ?
C35D C36D C43D N42D 171.8(4) . . . . ?
N31D C36D C43D N42D -7.0(8) . . . . ?
N41D N42D C43D C36D 174.2(7) . . . . ?
Cu3 N42D C43D C36D 14.5(6) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
Cu3 N42D C43D C44D -159.7(4) . . . . ?
C36D C43D C44D C45D -173.2(8) . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
C46D N41D C45D C44D -174.6(7) . . . . ?
C45D N41D C46D C54D 82.0(7) . . . . ?
N42D N41D C46D C54D -91.9(7) . . . . ?
N21D C26D C51D C52D 8.1(9) . . . . ?
N21D C26D C51D O55D -175.7(4) . . . . ?
O55D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D 176.4(7) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D O55D 0.0 . . . . ?
C52D C53D C54D C46D -179.0(7) . . . . ?
N41D C46D C54D O55D 100.8(6) . . . . ?
N41D C46D C54D C53D -80.3(7) . . . . ?
C53D C54D O55D C51D 0.0 . . . . ?
C46D C54D O55D C51D 179.2(6) . . . . ?
C52D C51D O55D C54D 0.0 . . . . ?
C26D C51D O55D C54D -177.2(6) . . . . ?
N11F Cu3 N11E C12E -96(3) . . . . ?
N22E Cu3 N11E C12E 174.8(3) . . . . ?
N31D Cu3 N11E C12E 3.8(3) . . . . ?
N22F Cu3 N11E C12E -90.5(3) . . . . ?
N42D Cu3 N11E C12E 80.1(3) . . . . ?
N11F Cu3 N11E C16E 92(3) . . . . ?
N22E Cu3 N11E C16E 2.2(2) . . . . ?
N31D Cu3 N11E C16E -168.8(3) . . . . ?
N22F Cu3 N11E C16E 97.0(3) . . . . ?
N42D Cu3 N11E C16E -92.5(2) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Cu3 N11E C12E C13E -172.2(3) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E C23E 177.3(5) . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C23E -177.6(4) . . . . ?
Cu3 N11E C16E C23E -4.7(4) . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Cu3 N11E C16E C15E 173.0(3) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
C26E N21E N22E C23E -176.5(6) . . . . ?
C25E N21E N22E Cu3 -177.8(4) . . . . ?
C26E N21E N22E Cu3 5.7(7) . . . . ?
N11F Cu3 N22E C23E -176.0(2) . . . . ?
N11E Cu3 N22E C23E 0.5(2) . . . . ?
N31D Cu3 N22E C23E 54.7(11) . . . . ?
N22F Cu3 N22E C23E -97.2(2) . . . . ?
N42D Cu3 N22E C23E 88.8(3) . . . . ?
N11F Cu3 N22E N21E 1.8(4) . . . . ?
N11E Cu3 N22E N21E 178.2(4) . . . . ?
N31D Cu3 N22E N21E -127.5(11) . . . . ?
N22F Cu3 N22E N21E 80.5(4) . . . . ?
N42D Cu3 N22E N21E -93.4(4) . . . . ?
C15E C16E C23E N22E -172.1(3) . . . . ?
N11E C16E C23E N22E 5.3(5) . . . . ?
C15E C16E C23E C24E 5.4(7) . . . . ?
N11E C16E C23E C24E -177.1(3) . . . . ?
N21E N22E C23E C16E 178.1(5) . . . . ?
Cu3 N22E C23E C16E -3.4(4) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
Cu3 N22E C23E C24E 178.5(3) . . . . ?
C16E C23E C24E C25E -177.8(6) . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
C26E N21E C25E C24E 176.1(7) . . . . ?
N22E N21E C26E C51E -80.2(7) . . . . ?
C25E N21E C26E C51E 104.2(6) . . . . ?
N31F Cu4 N31E C32E 152(3) . . . . ?
N42F Cu4 N31E C32E -83.9(3) . . . . ?
N31C Cu4 N31E C32E 87.3(3) 2_665 . . . ?
N42E Cu4 N31E C32E -177.8(6) 2_665 . . . ?
N42C Cu4 N31E C32E 12.3(13) 2_665 . . . ?
N31F Cu4 N31E C36E -14(3) . . . . ?
N42F Cu4 N31E C36E 110.0(2) . . . . ?
N31C Cu4 N31E C36E -78.8(3) 2_665 . . . ?
N42E Cu4 N31E C36E 16.2(5) 2_665 . . . ?
N42C Cu4 N31E C36E -153.7(13) 2_665 . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Cu4 N31E C32E C33E -165.6(3) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E C43E -178.1(9) . . . 2_665 ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C43E 178.2(9) . . . 2_665 ?
Cu4 N31E C36E C43E -15.5(8) . . . 2_665 ?
C32E N31E C36E C35E 0.0 . . . . ?
Cu4 N31E C36E C35E 166.3(3) . . . . ?
C46E N41E N42E C43E 169.1(6) . . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
C46E N41E N42E Cu4 -37.6(7) . . . 2_665 ?
C45E N41E N42E Cu4 153.3(5) . . . 2_665 ?
N41E N42E C43E C36E 173.7(13) . . . 2_665 ?
Cu4 N42E C43E C36E 11.6(12) 2_665 . . 2_665 ?
N41E N42E C43E C44E 0.0 . . . . ?
Cu4 N42E C43E C44E -162.1(3) 2_665 . . . ?
C36E C43E C44E C45E -172.2(16) 2_665 . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C46E N41E C45E C44E -167.6(7) . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
N42E N41E C46E C54E -71.6(8) . . . . ?
C45E N41E C46E C54E 94.7(7) . . . . ?
N21E C26E C51E O55E 176.8(5) . . . . ?
N21E C26E C51E C52E -5.5(10) . . . . ?
O55E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E -177.8(8) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E O55E 0.0 . . . . ?
C52E C53E C54E C46E -177.4(8) . . . . ?
N41E C46E C54E O55E 141.9(6) . . . . ?
N41E C46E C54E C53E -40.9(10) . . . . ?
C52E C51E O55E C54E 0.0 . . . . ?
C26E C51E O55E C54E 178.4(6) . . . . ?
C53E C54E O55E C51E 0.0 . . . . ?
C46E C54E O55E C51E 178.0(6) . . . . ?
N22E Cu3 N11F C12F -82.0(3) . . . . ?
N11E Cu3 N11F C12F -171(3) . . . . ?
N31D Cu3 N11F C12F 89.5(3) . . . . ?
N22F Cu3 N11F C12F -176.2(3) . . . . ?
N42D Cu3 N11F C12F 13.4(3) . . . . ?
N22E Cu3 N11F C16F 103.8(3) . . . . ?
N11E Cu3 N11F C16F 15(4) . . . . ?
N31D Cu3 N11F C16F -84.7(3) . . . . ?
N22F Cu3 N11F C16F 9.6(3) . . . . ?
N42D Cu3 N11F C16F -160.8(3) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Cu3 N11F C12F C13F -174.0(4) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F C23F -177.3(5) . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C23F 177.4(5) . . . . ?
Cu3 N11F C16F C23F -8.2(5) . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Cu3 N11F C16F C15F 174.4(3) . . . . ?
C26F N21F N22F C23F 174.1(7) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
C26F N21F N22F Cu3 -15.5(8) . . . . ?
C25F N21F N22F Cu3 170.4(6) . . . . ?
N11F Cu3 N22F C23F -9.5(3) . . . . ?
N22E Cu3 N22F C23F -107.8(3) . . . . ?
N11E Cu3 N22F C23F 170.9(3) . . . . ?
N31D Cu3 N22F C23F 77.4(3) . . . . ?
N42D Cu3 N22F C23F 42.3(9) . . . . ?
N11F Cu3 N22F N21F -179.9(5) . . . . ?
N22E Cu3 N22F N21F 81.8(5) . . . . ?
N11E Cu3 N22F N21F 0.4(5) . . . . ?
N31D Cu3 N22F N21F -93.0(5) . . . . ?
N42D Cu3 N22F N21F -128.1(8) . . . . ?
C15F C16F C23F N22F 176.0(3) . . . . ?
N11F C16F C23F N22F -1.4(6) . . . . ?
C15F C16F C23F C24F -0.3(7) . . . . ?
N11F C16F C23F C24F -177.7(4) . . . . ?
N21F N22F C23F C16F -177.2(6) . . . . ?
Cu3 N22F C23F C16F 8.7(5) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
Cu3 N22F C23F C24F -174.2(3) . . . . ?
C16F C23F C24F C25F 176.6(7) . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
C26F N21F C25F C24F -173.3(7) . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
C25F N21F C26F C51F 89.0(7) . . . . ?
N22F N21F C26F C51F -83.5(7) . . . . ?
N31E Cu4 N31F C32F -56(3) . . . . ?
N42F Cu4 N31F C32F -180.0(3) . . . . ?
N31C Cu4 N31F C32F 9.1(3) 2_665 . . . ?
N42E Cu4 N31F C32F -85.2(6) 2_665 . . . ?
N42C Cu4 N31F C32F 84.5(13) 2_665 . . . ?
N31E Cu4 N31F C36F 127(3) . . . . ?
N42F Cu4 N31F C36F 2.6(3) . . . . ?
N31C Cu4 N31F C36F -168.3(3) 2_665 . . . ?
N42E Cu4 N31F C36F 97.4(5) 2_665 . . . ?
N42C Cu4 N31F C36F -92.9(13) 2_665 . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Cu4 N31F C32F C33F -177.3(4) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F C43F 178.1(5) . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C43F -178.2(5) . . . . ?
Cu4 N31F C36F C43F -0.6(4) . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Cu4 N31F C36F C35F 177.6(3) . . . . ?
C46F N41F N42F C43F 174.4(6) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
C46F N41F N42F Cu4 -18.6(7) . . . . ?
C45F N41F N42F Cu4 167.0(5) . . . . ?
N31F Cu4 N42F C43F -4.0(3) . . . . ?
N31E Cu4 N42F C43F 179.1(2) . . . . ?
N31C Cu4 N42F C43F 53.8(10) 2_665 . . . ?
N42E Cu4 N42F C43F -103.4(11) 2_665 . . . ?
N42C Cu4 N42F C43F 83(2) 2_665 . . . ?
N31F Cu4 N42F N41F -170.8(4) . . . . ?
N31E Cu4 N42F N41F 12.3(4) . . . . ?
N31C Cu4 N42F N41F -113.1(10) 2_665 . . . ?
N42E Cu4 N42F N41F 89.7(11) 2_665 . . . ?
N42C Cu4 N42F N41F -84(2) 2_665 . . . ?
C35F C36F C43F N42F 178.8(3) . . . . ?
N31F C36F C43F N42F -3.1(5) . . . . ?
C35F C36F C43F C44F -6.1(7) . . . . ?
N31F C36F C43F C44F 172.1(4) . . . . ?
N41F N42F C43F C36F 176.3(5) . . . . ?
Cu4 N42F C43F C36F 5.0(4) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
Cu4 N42F C43F C44F -171.3(3) . . . . ?
C36F C43F C44F C45F -175.5(6) . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
C46F N41F C45F C44F -174.0(6) . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
C45F N41F C46F C54F 98.8(6) . . . . ?
N42F N41F C46F C54F -74.4(7) . . . . ?
N21F C26F C51F C52F -34.5(10) . . . . ?
N21F C26F C51F O55F 144.6(5) . . . . ?
C26F C51F C52F C53F 179.2(7) . . . . ?
O55F C51F C52F C53F 0.0 . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C52F C53F C54F O55F 0.0 . . . . ?
C52F C53F C54F C46F -178.7(7) . . . . ?
N41F C46F C54F O55F 137.8(5) . . . . ?
N41F C46F C54F C53F -43.5(8) . . . . ?
C53F C54F O55F C51F 0.0 . . . . ?
C46F C54F O55F C51F 179.0(6) . . . . ?
C26F C51F O55F C54F -179.3(6) . . . . ?
C52F C51F O55F C54F 0.0 . . . . ?
F13X B11X F13X F14X 78.7(3) 2_665 . . . ?
F15X B11X F13X F14X 157.0(4) 2_665 . . . ?
F15X B11X F13X F14X 20.0(4) . . . . ?
F12X B11X F13X F14X -101.3(3) . . . . ?
F14X B11X F13X F14X 137.0(4) 2_665 . . . ?
F13X B11X F13X F15X -78.3(3) 2_665 . . 2_665 ?
F15X B11X F13X F15X -137.0(5) . . . 2_665 ?
F12X B11X F13X F15X 101.7(3) . . . 2_665 ?
F14X B11X F13X F15X -157.0(4) . . . 2_665 ?
F14X B11X F13X F15X -20.0(3) 2_665 . . 2_665 ?
F15X F13X F14X F15X -0.5(6) 2_665 . . . ?
B11X F13X F14X F15X -23.9(4) . . . . ?
F15X F13X F14X B11X 23.4(4) 2_665 . . . ?
F13X B11X F14X F13X -136.4(4) 2_665 . . . ?
F15X B11X F14X F13X -20.1(3) 2_665 . . . ?
F15X B11X F14X F13X -156.7(5) . . . . ?
F12X B11X F14X F13X 101.7(3) . . . . ?
F14X B11X F14X F13X -78.3(3) 2_665 . . . ?
F13X B11X F14X F15X 156.7(5) . . . . ?
F13X B11X F14X F15X 20.3(3) 2_665 . . . ?
F15X B11X F14X F15X 136.6(4) 2_665 . . . ?
F12X B11X F14X F15X -101.6(3) . . . . ?
F14X B11X F14X F15X 78.4(3) 2_665 . . . ?
F13X F14X F15X F13X 0.3(6) . . . 2_665 ?
B11X F14X F15X F13X -23.7(4) . . . 2_665 ?
F13X F14X F15X B11X 23.9(4) . . . . ?
F13X B11X F15X F14X -20.0(4) . . . . ?
F13X B11X F15X F14X -156.7(4) 2_665 . . . ?
F15X B11X F15X F14X -78.6(3) 2_665 . . . ?
F12X B11X F15X F14X 101.4(3) . . . . ?
F14X B11X F15X F14X -136.9(4) 2_665 . . . ?
F13X B11X F15X F13X 136.8(5) . . . 2_665 ?
F15X B11X F15X F13X 78.1(3) 2_665 . . 2_665 ?
F12X B11X F15X F13X -101.9(3) . . . 2_665 ?
F14X B11X F15X F13X 156.7(4) . . . 2_665 ?
F14X B11X F15X F13X 19.8(3) 2_665 . . 2_665 ?
F15Y B11Y F13Y F14Y -156.9(4) 2_665 . . . ?
F15Y B11Y F13Y F14Y -18.5(4) . . . . ?
F14Y B11Y F13Y F14Y -137.1(4) 2_665 . . . ?
F12Y B11Y F13Y F14Y 101.3(3) . . . . ?
F13Y B11Y F13Y F14Y -78.7(3) 2_665 . . . ?
F15Y B11Y F13Y F15Y 138.4(5) . . . 2_665 ?
F14Y B11Y F13Y F15Y 156.9(4) . . . 2_665 ?
F14Y B11Y F13Y F15Y 19.8(3) 2_665 . . 2_665 ?
F12Y B11Y F13Y F15Y -101.8(3) . . . 2_665 ?
F13Y B11Y F13Y F15Y 78.2(3) 2_665 . . 2_665 ?
F15Y F13Y F14Y F15Y -0.6(6) 2_665 . . . ?
B11Y F13Y F14Y F15Y 22.6(4) . . . . ?
F15Y F13Y F14Y B11Y -23.1(4) 2_665 . . . ?
F15Y B11Y F14Y F13Y 20.6(3) 2_665 . . . ?
F15Y B11Y F14Y F13Y 158.3(4) . . . . ?
F14Y B11Y F14Y F13Y 79.2(3) 2_665 . . . ?
F12Y B11Y F14Y F13Y -100.8(3) . . . . ?
F13Y B11Y F14Y F13Y 137.8(4) 2_665 . . . ?
F15Y B11Y F14Y F15Y -137.7(4) 2_665 . . . ?
F14Y B11Y F14Y F15Y -79.1(3) 2_665 . . . ?
F12Y B11Y F14Y F15Y 100.9(3) . . . . ?
F13Y B11Y F14Y F15Y -158.3(4) . . . . ?
F13Y B11Y F14Y F15Y -20.5(3) 2_665 . . . ?
F13Y F14Y F15Y F13Y 0.5(6) . . . 2_665 ?
B11Y F14Y F15Y F13Y 23.0(4) . . . 2_665 ?
F13Y F14Y F15Y B11Y -22.6(4) . . . . ?
F15Y B11Y F15Y F14Y 78.7(3) 2_665 . . . ?
F14Y B11Y F15Y F14Y 137.2(4) 2_665 . . . ?
F12Y B11Y F15Y F14Y -101.3(3) . . . . ?
F13Y B11Y F15Y F14Y 18.5(4) . . . . ?
F13Y B11Y F15Y F14Y 157.1(4) 2_665 . . . ?
F15Y B11Y F15Y F13Y -78.4(3) 2_665 . . 2_665 ?
F14Y B11Y F15Y F13Y -157.1(4) . . . 2_665 ?
F14Y B11Y F15Y F13Y -19.9(3) 2_665 . . 2_665 ?
F12Y B11Y F15Y F13Y 101.6(3) . . . 2_665 ?
F13Y B11Y F15Y F13Y -138.6(5) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.085
#===END

data_imw1444
_database_code_depnum_ccdc_archive 'CCDC 814693'
#TrackingRef '- ward_cif_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C266.50 H223.50 Cl16 N74.50 O81 Zn8'
_chemical_formula_weight         6855.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.726(5)
_cell_length_b                   42.927(9)
_cell_length_c                   66.265(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.909(13)
_cell_angle_gamma                90.00
_cell_volume                     72910(26)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9620
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      20.37

_exptl_crystal_description       colourless
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             28032
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            415176
_diffrn_reflns_av_R_equivalents  0.1915
_diffrn_reflns_av_sigmaI/netI    0.2370
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         0.57
_diffrn_reflns_theta_max         22.05
_reflns_number_total             83175
_reflns_number_gt                31947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

The structure was solved by direct methods.
The structure has two full independent molecules within the
assymetric unit. 23 of the expected 32 perchlorate anions
were located, as were 5 nitromethane solvent molecules.
The remaining anions and solvent molecules were highly
disordered and could not be satisfactorily modelled.
The associated electron density was therefore removed using
the Platon SQUEEZE function, eliminating two large voids:

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 11252 7417 ' '
2 0.452 0.500 0.297 11252 7407 ' '

_platon_squeeze_details

All six and five membered rings have been idealised using geometric
restraints as have all perchlorate anions. The anions have also
been left isotropic due to their disordered nature. Global
displacement restraints have been used to achieve a consistent model.
Only Zn atoms, and N atoms of the ligands, could be refined with
anisotropic displacement parameters; attempts to make more atoms
anisotropic resulted in the refinement becoming unstable. The final
R1 value of 12.7% is reasonable for a structure of this complexity
Based on weak data.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1880P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         83175
_refine_ls_number_parameters     2975
_refine_ls_number_restraints     2742
_refine_ls_R_factor_all          0.2306
_refine_ls_R_factor_gt           0.1269
_refine_ls_wR_factor_ref         0.3648
_refine_ls_wR_factor_gt          0.3249
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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

Zn1 Zn -0.09703(7) 0.13234(4) 0.39643(3) 0.0468(5) Uani 1 1 d . . .
Zn2 Zn -0.16175(6) 0.34965(4) 0.42349(3) 0.0406(5) Uani 1 1 d . . .
Zn3 Zn 0.07663(6) 0.29117(4) 0.55274(2) 0.0339(4) Uani 1 1 d . . .
Zn4 Zn 0.22281(6) 0.10986(4) 0.50420(3) 0.0398(5) Uani 1 1 d . . .
Zn5 Zn 0.17842(6) 0.19606(4) 0.31974(3) 0.0390(5) Uani 1 1 d . . .
Zn6 Zn 0.11056(6) 0.40579(4) 0.34308(3) 0.0425(5) Uani 1 1 d . . .
Zn7 Zn 0.28626(6) 0.42294(4) 0.48864(2) 0.0377(5) Uani 1 1 d . . .
Zn8 Zn 0.45609(6) 0.24834(4) 0.43114(2) 0.0375(5) Uani 1 1 d . . .
N11A N -0.0243(3) 0.1157(2) 0.38690(14) 0.0544(15) Uani 1 1 d GU . .
C12A C -0.0188(3) 0.0940(2) 0.37169(13) 0.0551(16) Uiso 1 1 d GU . .
H12A H -0.0488 0.0865 0.3637 0.066 Uiso 1 1 calc R . .
C13A C 0.0304(4) 0.08308(19) 0.36809(12) 0.0568(18) Uiso 1 1 d GU . .
H13A H 0.0342 0.0682 0.3577 0.068 Uiso 1 1 calc R . .
C14A C 0.0742(3) 0.0940(2) 0.37971(15) 0.0568(19) Uiso 1 1 d GU . .
H14A H 0.1079 0.0865 0.3773 0.068 Uiso 1 1 calc R . .
C15A C 0.0688(3) 0.1157(2) 0.39492(14) 0.0560(18) Uiso 1 1 d GU . .
H15A H 0.0987 0.1231 0.4029 0.067 Uiso 1 1 calc R . .
C16A C 0.0195(4) 0.12659(19) 0.39851(12) 0.0540(15) Uiso 1 1 d GU . .
N21A N -0.0400(3) 0.17974(19) 0.43199(13) 0.0495(13) Uani 1 1 d GU . .
N22A N -0.0415(3) 0.1589(2) 0.41531(12) 0.0498(13) Uani 1 1 d GU . .
C23A C 0.0101(4) 0.1481(2) 0.41353(13) 0.0508(13) Uiso 1 1 d GU . .
C24A C 0.0434(3) 0.1622(2) 0.42911(15) 0.0508(16) Uiso 1 1 d GU . .
H24A H 0.0800 0.1591 0.4315 0.061 Uiso 1 1 calc R . .
C25A C 0.0124(4) 0.1818(2) 0.44052(12) 0.0499(14) Uiso 1 1 d GU . .
H25A H 0.0246 0.1941 0.4519 0.060 Uiso 1 1 calc R . .
C26A C -0.0826(6) 0.1988(3) 0.4360(2) 0.0489(14) Uiso 1 1 d U . .
H26A H -0.0799 0.2047 0.4505 0.059 Uiso 1 1 calc R . .
H26B H -0.1157 0.1873 0.4329 0.059 Uiso 1 1 calc R . .
N31A N -0.1451(4) 0.39006(17) 0.40585(13) 0.0538(15) Uani 1 1 d GU . .
C32A C -0.1392(4) 0.4201(2) 0.41357(10) 0.0546(16) Uiso 1 1 d GU . .
H32A H -0.1388 0.4235 0.4277 0.065 Uiso 1 1 calc R . .
C33A C -0.1339(4) 0.44505(16) 0.40055(14) 0.0557(18) Uiso 1 1 d GU . .
H33A H -0.1299 0.4656 0.4058 0.067 Uiso 1 1 calc R . .
C34A C -0.1346(4) 0.44001(18) 0.37981(13) 0.0561(19) Uiso 1 1 d GU . .
H34A H -0.1310 0.4571 0.3709 0.067 Uiso 1 1 calc R . .
C35A C -0.1405(4) 0.4100(2) 0.37209(10) 0.0551(18) Uiso 1 1 d GU . .
H35A H -0.1409 0.4065 0.3579 0.066 Uiso 1 1 calc R . .
C36A C -0.1457(4) 0.38501(16) 0.38511(14) 0.0534(15) Uiso 1 1 d GU . .
N41A N -0.1639(4) 0.30267(16) 0.38365(13) 0.0496(13) Uani 1 1 d GU . .
N42A N -0.1614(4) 0.3324(2) 0.39310(10) 0.0501(13) Uani 1 1 d GU . .
C43A C -0.1510(4) 0.35487(15) 0.37825(15) 0.0508(13) Uiso 1 1 d GU . .
C44A C -0.1472(4) 0.3391(2) 0.35961(12) 0.0505(16) Uiso 1 1 d GU . .
H44A H -0.1404 0.3484 0.3471 0.061 Uiso 1 1 calc R . .
C45A C -0.1551(4) 0.30680(19) 0.36295(12) 0.0497(14) Uiso 1 1 d GU . .
H45A H -0.1546 0.2908 0.3531 0.060 Uiso 1 1 calc R . .
C46A C -0.1718(6) 0.2746(3) 0.3927(2) 0.0488(13) Uiso 1 1 d U . .
H46A H -0.1873 0.2600 0.3824 0.059 Uiso 1 1 calc R . .
H46B H -0.1973 0.2776 0.4029 0.059 Uiso 1 1 calc R . .
C51A C -0.0822(3) 0.22576(18) 0.42382(13) 0.0476(14) Uiso 1 1 d GU . .
C52A C -0.0447(2) 0.2463(2) 0.41656(15) 0.0475(16) Uiso 1 1 d GU . .
H52A H -0.0081 0.2456 0.4200 0.057 Uiso 1 1 calc R . .
C53A C -0.0716(4) 0.26806(19) 0.40332(14) 0.0477(16) Uiso 1 1 d GU . .
H53A H -0.0562 0.2845 0.3963 0.057 Uiso 1 1 calc R . .
C54A C -0.1257(3) 0.26097(19) 0.40240(13) 0.0480(14) Uiso 1 1 d GU . .
O55A O -0.1322(3) 0.23483(18) 0.41507(12) 0.0474(14) Uiso 1 1 d GU . .
N11B N -0.2435(3) 0.3592(2) 0.42028(14) 0.0519(15) Uani 1 1 d GU . .
C12B C -0.2758(4) 0.34939(19) 0.40364(12) 0.0523(16) Uiso 1 1 d GU . .
H12B H -0.2616 0.3383 0.3930 0.063 Uiso 1 1 calc R . .
C13B C -0.3290(3) 0.3557(2) 0.40260(12) 0.0535(18) Uiso 1 1 d GU . .
H13B H -0.3511 0.3490 0.3912 0.064 Uiso 1 1 calc R . .
C14B C -0.3498(3) 0.3719(2) 0.41820(15) 0.0542(18) Uiso 1 1 d GU . .
H14B H -0.3861 0.3762 0.4175 0.065 Uiso 1 1 calc R . .
C15B C -0.3174(4) 0.3817(2) 0.43485(12) 0.0533(17) Uiso 1 1 d GU . .
H15B H -0.3316 0.3928 0.4455 0.064 Uiso 1 1 calc R . .
C16B C -0.2643(3) 0.3754(2) 0.43589(11) 0.0519(14) Uiso 1 1 d GU . .
N21B N -0.1512(3) 0.3830(2) 0.47015(13) 0.0484(13) Uani 1 1 d GU . .
N22B N -0.1781(4) 0.37497(19) 0.45126(11) 0.0490(13) Uani 1 1 d GU . .
C23B C -0.2315(3) 0.3830(2) 0.45206(13) 0.0500(13) Uiso 1 1 d GU . .
C24B C -0.2375(3) 0.3959(2) 0.47143(15) 0.0499(16) Uiso 1 1 d GU . .
H24B H -0.2692 0.4033 0.4761 0.060 Uiso 1 1 calc R . .
C25B C -0.1879(4) 0.3959(2) 0.48261(10) 0.0492(14) Uiso 1 1 d GU . .
H25B H -0.1805 0.4033 0.4961 0.059 Uiso 1 1 calc R . .
C26B C -0.0966(6) 0.3812(3) 0.4749(2) 0.0472(13) Uiso 1 1 d U . .
H26C H -0.0814 0.4024 0.4750 0.057 Uiso 1 1 calc R . .
H26D H -0.0806 0.3689 0.4644 0.057 Uiso 1 1 calc R . .
N31B N 0.0661(3) 0.29779(17) 0.58451(9) 0.0407(14) Uani 1 1 d GU . .
C32B C 0.1074(2) 0.30113(18) 0.59931(13) 0.0411(15) Uiso 1 1 d GU . .
H32B H 0.1421 0.3028 0.5955 0.049 Uiso 1 1 calc R . .
C33B C 0.0979(3) 0.30208(19) 0.61964(11) 0.0412(17) Uiso 1 1 d GU . .
H33B H 0.1261 0.3044 0.6298 0.049 Uiso 1 1 calc R . .
C34B C 0.0472(3) 0.29969(19) 0.62517(9) 0.0414(17) Uiso 1 1 d GU . .
H34B H 0.0407 0.3003 0.6391 0.050 Uiso 1 1 calc R . .
C35B C 0.0059(3) 0.29635(19) 0.61037(13) 0.0411(16) Uiso 1 1 d GU . .
H35B H -0.0288 0.2947 0.6141 0.049 Uiso 1 1 calc R . .
C36B C 0.0154(3) 0.29540(18) 0.59004(11) 0.0408(13) Uiso 1 1 d GU . .
N41B N -0.0564(3) 0.28833(18) 0.54173(9) 0.0417(12) Uani 1 1 d GU . .
N42B N -0.0094(3) 0.29237(19) 0.55437(13) 0.0414(12) Uani 1 1 d GU . .
C43B C -0.0220(3) 0.2917(2) 0.57482(11) 0.0413(13) Uiso 1 1 d GU . .
C44B C -0.0767(3) 0.2873(2) 0.57482(11) 0.0418(15) Uiso 1 1 d GU . .
H44B H -0.0957 0.2859 0.5865 0.050 Uiso 1 1 calc R . .
C45B C -0.0979(2) 0.2852(2) 0.55437(13) 0.0419(14) Uiso 1 1 d GU . .
H45B H -0.1337 0.2822 0.5499 0.050 Uiso 1 1 calc R . .
C46B C -0.0587(6) 0.2930(3) 0.5212(2) 0.0420(13) Uiso 1 1 d U . .
H46C H -0.0875 0.2805 0.5145 0.050 Uiso 1 1 calc R . .
H46D H -0.0257 0.2860 0.5161 0.050 Uiso 1 1 calc R . .
C51B C -0.0851(4) 0.36661(17) 0.49479(11) 0.0449(14) Uiso 1 1 d GU . .
C52B C -0.0800(4) 0.37832(15) 0.51490(14) 0.0455(16) Uiso 1 1 d GU . .
H52B H -0.0835 0.3995 0.5188 0.055 Uiso 1 1 calc R . .
C53B C -0.0688(4) 0.3528(2) 0.52824(9) 0.0445(16) Uiso 1 1 d GU . .
H53B H -0.0634 0.3540 0.5426 0.053 Uiso 1 1 calc R . .
C54B C -0.0669(4) 0.32539(15) 0.51636(12) 0.0429(13) Uiso 1 1 d GU . .
O55B O -0.0770(3) 0.33390(16) 0.49569(10) 0.0424(14) Uiso 1 1 d GU . .
N11C N 0.0739(4) 0.34061(16) 0.54636(14) 0.0563(16) Uani 1 1 d GU . .
C12C C 0.0680(4) 0.3636(2) 0.56076(11) 0.0571(17) Uiso 1 1 d GU . .
H12C H 0.0735 0.3588 0.5748 0.069 Uiso 1 1 calc R . .
C13C C 0.0542(4) 0.39369(19) 0.55465(13) 0.0588(19) Uiso 1 1 d GU . .
H13C H 0.0502 0.4094 0.5645 0.071 Uiso 1 1 calc R . .
C14C C 0.0462(4) 0.40076(16) 0.53415(15) 0.0593(19) Uiso 1 1 d GU . .
H14C H 0.0368 0.4213 0.5300 0.071 Uiso 1 1 calc R . .
C15C C 0.0521(4) 0.3778(2) 0.51975(11) 0.0577(18) Uiso 1 1 d GU . .
H15C H 0.0466 0.3826 0.5057 0.069 Uiso 1 1 calc R . .
C16C C 0.0659(4) 0.34768(19) 0.52586(13) 0.0559(15) Uiso 1 1 d GU . .
N21C N 0.0811(4) 0.27173(15) 0.50402(14) 0.0545(13) Uani 1 1 d GU . .
N22C N 0.0769(4) 0.2926(2) 0.52041(10) 0.0542(14) Uani 1 1 d GU . .
C23C C 0.0697(4) 0.32310(17) 0.51231(14) 0.0545(14) Uiso 1 1 d GU . .
C24C C 0.0694(4) 0.32103(19) 0.49091(14) 0.0546(16) Uiso 1 1 d GU . .
H24C H 0.0653 0.3379 0.4817 0.066 Uiso 1 1 calc R . .
C25C C 0.0765(4) 0.2893(2) 0.48579(11) 0.0545(15) Uiso 1 1 d GU . .
H25C H 0.0779 0.2812 0.4725 0.065 Uiso 1 1 calc R . .
C26C C 0.0920(6) 0.2407(3) 0.5065(2) 0.0545(14) Uiso 1 1 d U . .
H26E H 0.0814 0.2297 0.4937 0.065 Uiso 1 1 calc R . .
H26F H 0.0710 0.2323 0.5171 0.065 Uiso 1 1 calc R . .
N31C N 0.2958(3) 0.0952(2) 0.49426(15) 0.0637(16) Uani 1 1 d GU . .
C32C C 0.3023(3) 0.0722(2) 0.47993(14) 0.0646(17) Uiso 1 1 d GU . .
H32C H 0.2727 0.0615 0.4737 0.077 Uiso 1 1 calc R . .
C33C C 0.3520(4) 0.0648(2) 0.47471(13) 0.0670(19) Uiso 1 1 d GU . .
H33C H 0.3564 0.0490 0.4649 0.080 Uiso 1 1 calc R . .
C34C C 0.3952(3) 0.0803(2) 0.48380(16) 0.0671(19) Uiso 1 1 d GU . .
H34C H 0.4291 0.0753 0.4802 0.081 Uiso 1 1 calc R . .
C35C C 0.3887(3) 0.1034(2) 0.49813(15) 0.0657(18) Uiso 1 1 d GU . .
H35C H 0.4182 0.1140 0.5043 0.079 Uiso 1 1 calc R . .
C36C C 0.3390(4) 0.1108(2) 0.50335(13) 0.0628(16) Uiso 1 1 d GU . .
N41C N 0.2768(3) 0.1663(2) 0.53437(14) 0.0570(14) Uani 1 1 d GU . .
N42C N 0.2769(3) 0.1415(2) 0.52015(14) 0.0571(14) Uani 1 1 d GU . .
C43C C 0.3296(4) 0.1349(2) 0.51678(14) 0.0583(14) Uiso 1 1 d GU . .
C44C C 0.3620(3) 0.1556(2) 0.52893(16) 0.0581(16) Uiso 1 1 d GU . .
H44C H 0.3991 0.1564 0.5297 0.070 Uiso 1 1 calc R . .
C45C C 0.3294(4) 0.1750(2) 0.53979(14) 0.0575(15) Uiso 1 1 d GU . .
H45C H 0.3408 0.1909 0.5491 0.069 Uiso 1 1 calc R . .
C46C C 0.2300(6) 0.1801(3) 0.5410(2) 0.0567(14) Uiso 1 1 d U . .
H46E H 0.2025 0.1640 0.5411 0.068 Uiso 1 1 calc R . .
H46F H 0.2372 0.1879 0.5551 0.068 Uiso 1 1 calc R . .
C51C C 0.1462(3) 0.2346(2) 0.51214(15) 0.0549(14) Uiso 1 1 d GU . .
C52C C 0.1944(4) 0.24981(18) 0.50982(15) 0.0549(17) Uiso 1 1 d GU . .
H52C H 0.1987 0.2688 0.5028 0.066 Uiso 1 1 calc R . .
C53C C 0.2349(3) 0.2316(2) 0.51977(16) 0.0548(17) Uiso 1 1 d GU . .
H53C H 0.2711 0.2362 0.5206 0.066 Uiso 1 1 calc R . .
C54C C 0.2117(3) 0.20510(19) 0.52824(15) 0.0555(14) Uiso 1 1 d GU . .
O55C O 0.1569(3) 0.20700(17) 0.52352(13) 0.0556(15) Uiso 1 1 d GU . .
N11D N 0.2283(4) 0.07740(19) 0.52903(12) 0.0555(16) Uani 1 1 d GU . .
C12D C 0.2569(4) 0.08267(17) 0.54748(14) 0.0558(17) Uiso 1 1 d GU . .
H12D H 0.2739 0.1021 0.5500 0.067 Uiso 1 1 calc R . .
C13D C 0.2606(4) 0.0595(2) 0.56219(11) 0.0568(18) Uiso 1 1 d GU . .
H13D H 0.2801 0.0631 0.5748 0.068 Uiso 1 1 calc R . .
C14D C 0.2357(4) 0.03109(19) 0.55846(13) 0.0580(19) Uiso 1 1 d GU . .
H14D H 0.2382 0.0153 0.5685 0.070 Uiso 1 1 calc R . .
C15D C 0.2071(4) 0.02583(17) 0.54001(15) 0.0574(18) Uiso 1 1 d GU . .
H15D H 0.1901 0.0064 0.5375 0.069 Uiso 1 1 calc R . .
C16D C 0.2035(4) 0.0490(2) 0.52529(12) 0.0558(15) Uiso 1 1 d GU . .
N21D N 0.1480(4) 0.0604(2) 0.47411(12) 0.0563(13) Uani 1 1 d GU . .
N22D N 0.1790(4) 0.06941(18) 0.49191(14) 0.0561(14) Uani 1 1 d GU . .
C23D C 0.1773(4) 0.0450(2) 0.50630(11) 0.0561(14) Uiso 1 1 d GU . .
C24D C 0.1453(4) 0.02087(19) 0.49739(15) 0.0574(16) Uiso 1 1 d GU . .
H24D H 0.1373 0.0017 0.5036 0.069 Uiso 1 1 calc R . .
C25D C 0.1272(4) 0.0304(2) 0.47750(14) 0.0569(15) Uiso 1 1 d GU . .
H25D H 0.1050 0.0187 0.4681 0.068 Uiso 1 1 calc R . .
C26D C 0.1439(6) 0.0798(3) 0.4560(2) 0.0559(14) Uiso 1 1 d U . .
H26G H 0.1497 0.1019 0.4598 0.067 Uiso 1 1 calc R . .
H26H H 0.1708 0.0736 0.4470 0.067 Uiso 1 1 calc R . .
N31D N -0.1432(4) 0.0999(2) 0.37820(16) 0.0719(17) Uani 1 1 d GU . .
C32D C -0.1617(4) 0.1049(2) 0.35812(16) 0.0725(18) Uiso 1 1 d GU . .
H32D H -0.1535 0.1237 0.3515 0.087 Uiso 1 1 calc R . .
C33D C -0.1921(4) 0.0824(3) 0.34772(12) 0.074(2) Uiso 1 1 d GU . .
H33D H -0.2047 0.0857 0.3340 0.089 Uiso 1 1 calc R . .
C34D C -0.2040(4) 0.0548(2) 0.35738(16) 0.075(2) Uiso 1 1 d GU . .
H34D H -0.2248 0.0394 0.3503 0.090 Uiso 1 1 calc R . .
C35D C -0.1856(5) 0.0499(2) 0.37745(17) 0.0744(19) Uiso 1 1 d GU . .
H35D H -0.1937 0.0311 0.3840 0.089 Uiso 1 1 calc R . .
C36D C -0.1551(4) 0.0724(3) 0.38786(12) 0.0720(17) Uiso 1 1 d GU . .
N41D N -0.0850(4) 0.0828(2) 0.43752(14) 0.0673(14) Uani 1 1 d GU . .
N42D N -0.1005(4) 0.0926(2) 0.41743(15) 0.0682(15) Uani 1 1 d GU . .
C43D C -0.1371(4) 0.0705(3) 0.40872(13) 0.0693(15) Uiso 1 1 d GU . .
C44D C -0.1440(4) 0.0472(2) 0.42343(18) 0.0694(17) Uiso 1 1 d GU . .
H44D H -0.1663 0.0296 0.4217 0.083 Uiso 1 1 calc R . .
C45D C -0.1118(5) 0.0548(2) 0.44122(14) 0.0682(16) Uiso 1 1 d GU . .
H45D H -0.1088 0.0432 0.4535 0.082 Uiso 1 1 calc R . .
C46D C -0.0437(6) 0.0980(4) 0.4491(3) 0.0654(15) Uiso 1 1 d U . .
H46G H -0.0464 0.0951 0.4638 0.078 Uiso 1 1 calc R . .
H46H H -0.0429 0.1205 0.4459 0.078 Uiso 1 1 calc R . .
C51D C 0.0929(3) 0.0761(2) 0.44570(15) 0.0560(14) Uiso 1 1 d GU . .
C52D C 0.0736(4) 0.0578(2) 0.42885(14) 0.0564(17) Uiso 1 1 d GU . .
H52D H 0.0939 0.0456 0.4205 0.068 Uiso 1 1 calc R . .
C53D C 0.0184(4) 0.0610(2) 0.42661(13) 0.0574(17) Uiso 1 1 d GU . .
H53D H -0.0046 0.0513 0.4165 0.069 Uiso 1 1 calc R . .
C54D C 0.0037(3) 0.0813(2) 0.44208(15) 0.0597(15) Uiso 1 1 d GU . .
O55D O 0.0498(4) 0.09058(18) 0.45389(11) 0.0568(15) Uiso 1 1 d GU . .
N11E N -0.1672(3) 0.15229(19) 0.40681(13) 0.0488(15) Uani 1 1 d GU . .
C12E C -0.1924(3) 0.14267(17) 0.42347(12) 0.0495(16) Uiso 1 1 d GU . .
H12E H -0.1781 0.1262 0.4318 0.059 Uiso 1 1 calc R . .
C13E C -0.2384(4) 0.1571(2) 0.42795(12) 0.0512(18) Uiso 1 1 d GU . .
H13E H -0.2556 0.1505 0.4393 0.061 Uiso 1 1 calc R . .
C14E C -0.2592(3) 0.1812(2) 0.41575(14) 0.0516(18) Uiso 1 1 d GU . .
H14E H -0.2906 0.1910 0.4188 0.062 Uiso 1 1 calc R . .
C15E C -0.2340(4) 0.19077(17) 0.39908(13) 0.0496(17) Uiso 1 1 d GU . .
H15E H -0.2483 0.2072 0.3907 0.060 Uiso 1 1 calc R . .
C16E C -0.1880(4) 0.1763(2) 0.39461(11) 0.0483(14) Uiso 1 1 d GU . .
N21E N -0.0941(3) 0.1803(2) 0.35705(13) 0.0450(12) Uani 1 1 d GU . .
N22E N -0.1140(3) 0.16854(17) 0.37488(12) 0.0453(13) Uani 1 1 d GU . .
C23E C -0.1613(3) 0.1844(2) 0.37759(12) 0.0458(13) Uiso 1 1 d GU . .
C24E C -0.1706(3) 0.20598(19) 0.36144(15) 0.0454(15) Uiso 1 1 d GU . .
H24E H -0.1996 0.2197 0.3595 0.055 Uiso 1 1 calc R . .
C25E C -0.1291(4) 0.20343(19) 0.34874(11) 0.0452(14) Uiso 1 1 d GU . .
H25E H -0.1254 0.2152 0.3368 0.054 Uiso 1 1 calc R . .
C26E C -0.0489(5) 0.1708(3) 0.3492(2) 0.0447(13) Uiso 1 1 d U . .
H26I H -0.0483 0.1786 0.3351 0.054 Uiso 1 1 calc R . .
H26J H -0.0474 0.1478 0.3488 0.054 Uiso 1 1 calc R . .
N31E N 0.2177(3) 0.23964(15) 0.32039(13) 0.0440(15) Uani 1 1 d GU . .
C32E C 0.2314(3) 0.25585(19) 0.30349(10) 0.0440(15) Uiso 1 1 d GU . .
H32E H 0.2212 0.2482 0.2903 0.053 Uiso 1 1 calc R . .
C33E C 0.2601(4) 0.28325(19) 0.30589(11) 0.0439(17) Uiso 1 1 d GU . .
H33E H 0.2695 0.2943 0.2943 0.053 Uiso 1 1 calc R . .
C34E C 0.2750(3) 0.29443(16) 0.32521(14) 0.0445(18) Uiso 1 1 d GU . .
H34E H 0.2946 0.3132 0.3269 0.053 Uiso 1 1 calc R . .
C35E C 0.2612(4) 0.2782(2) 0.34212(10) 0.0446(17) Uiso 1 1 d GU . .
H35E H 0.2714 0.2859 0.3553 0.054 Uiso 1 1 calc R . .
C36E C 0.2326(4) 0.25083(19) 0.33971(11) 0.0445(14) Uiso 1 1 d GU . .
N41E N 0.1683(3) 0.19596(17) 0.37108(13) 0.0464(13) Uani 1 1 d GU . .
N42E N 0.1828(4) 0.2075(2) 0.35227(10) 0.0460(13) Uani 1 1 d GU . .
C43E C 0.2137(4) 0.2346(2) 0.35619(13) 0.0456(13) Uiso 1 1 d GU . .
C44E C 0.2183(4) 0.23981(18) 0.37743(14) 0.0463(16) Uiso 1 1 d GU . .
H44E H 0.2369 0.2564 0.3843 0.056 Uiso 1 1 calc R . .
C45E C 0.1903(4) 0.2159(2) 0.38663(10) 0.0466(14) Uiso 1 1 d GU . .
H45E H 0.1868 0.2137 0.4007 0.056 Uiso 1 1 calc R . .
C46E C 0.1331(5) 0.1715(3) 0.3730(2) 0.0463(13) Uiso 1 1 d U . .
H46I H 0.1417 0.1602 0.3859 0.056 Uiso 1 1 calc R . .
H46J H 0.1347 0.1566 0.3616 0.056 Uiso 1 1 calc R . .
C51E C -0.0041(3) 0.1831(2) 0.36180(13) 0.0446(14) Uiso 1 1 d GU . .
C52E C 0.0033(3) 0.2068(2) 0.37674(14) 0.0456(16) Uiso 1 1 d GU . .
H52E H -0.0232 0.2197 0.3814 0.055 Uiso 1 1 calc R . .
C53E C 0.0572(4) 0.20776(19) 0.38347(13) 0.0456(16) Uiso 1 1 d GU . .
H53E H 0.0731 0.2214 0.3934 0.055 Uiso 1 1 calc R . .
C54E C 0.0831(3) 0.1847(2) 0.37268(14) 0.0455(14) Uiso 1 1 d GU . .
O55E O 0.0452(3) 0.16947(15) 0.35929(11) 0.0446(14) Uiso 1 1 d GU . .
N11F N -0.1730(3) 0.30746(16) 0.44012(11) 0.0439(14) Uani 1 1 d GU . .
C12F C -0.2204(3) 0.29390(19) 0.44370(12) 0.0442(15) Uiso 1 1 d GU . .
H12F H -0.2521 0.3025 0.4377 0.053 Uiso 1 1 calc R . .
C13F C -0.2215(3) 0.26773(19) 0.45602(13) 0.0441(17) Uiso 1 1 d GU . .
H13F H -0.2539 0.2585 0.4585 0.053 Uiso 1 1 calc R . .
C14F C -0.1751(4) 0.25512(16) 0.46474(12) 0.0436(17) Uiso 1 1 d GU . .
H14F H -0.1758 0.2372 0.4732 0.052 Uiso 1 1 calc R . .
C15F C -0.1277(3) 0.26868(19) 0.46116(13) 0.0429(17) Uiso 1 1 d GU . .
H15F H -0.0960 0.2601 0.4671 0.051 Uiso 1 1 calc R . .
C16F C -0.1267(3) 0.29484(19) 0.44884(13) 0.0434(14) Uiso 1 1 d GU . .
N21F N -0.0310(3) 0.34535(17) 0.43129(12) 0.0445(12) Uani 1 1 d GU . .
N22F N -0.0833(3) 0.33556(19) 0.43284(13) 0.0439(13) Uani 1 1 d GU . .
C23F C -0.0820(3) 0.3086(2) 0.44529(14) 0.0437(13) Uiso 1 1 d GU . .
C24F C -0.0291(4) 0.30173(18) 0.45143(13) 0.0439(15) Uiso 1 1 d GU . .
H24F H -0.0168 0.2849 0.4598 0.053 Uiso 1 1 calc R . .
C25F C 0.0025(3) 0.3244(2) 0.44278(14) 0.0444(14) Uiso 1 1 d GU . .
H25F H 0.0395 0.3255 0.4444 0.053 Uiso 1 1 calc R . .
C26F C -0.0190(6) 0.3687(3) 0.4168(2) 0.0453(13) Uiso 1 1 d U . .
H26K H -0.0481 0.3839 0.4153 0.054 Uiso 1 1 calc R . .
H26L H 0.0127 0.3801 0.4222 0.054 Uiso 1 1 calc R . .
N31F N 0.1574(4) 0.38256(19) 0.32108(11) 0.0537(15) Uani 1 1 d GU . .
C32F C 0.2100(3) 0.38728(18) 0.31869(12) 0.0540(16) Uiso 1 1 d GU . .
H32F H 0.2304 0.4002 0.3279 0.065 Uiso 1 1 calc R . .
C33F C 0.2327(3) 0.3731(2) 0.30277(15) 0.0550(18) Uiso 1 1 d GU . .
H33F H 0.2687 0.3763 0.3011 0.066 Uiso 1 1 calc R . .
C34F C 0.2029(4) 0.3542(2) 0.28924(12) 0.0556(18) Uiso 1 1 d GU . .
H34F H 0.2185 0.3445 0.2784 0.067 Uiso 1 1 calc R . .
C35F C 0.1504(4) 0.34948(19) 0.29163(13) 0.0548(17) Uiso 1 1 d GU . .
H35F H 0.1300 0.3366 0.2824 0.066 Uiso 1 1 calc R . .
C36F C 0.1276(3) 0.3637(2) 0.30755(14) 0.0536(15) Uiso 1 1 d GU . .
N41F N 0.0040(3) 0.3665(2) 0.32846(12) 0.0517(13) Uani 1 1 d GU . .
N42F N 0.0575(3) 0.37419(18) 0.32793(13) 0.0519(13) Uani 1 1 d GU . .
C43F C 0.0763(3) 0.3589(2) 0.31100(15) 0.0521(13) Uiso 1 1 d GU . .
C44F C 0.0344(4) 0.3417(2) 0.30108(12) 0.0523(16) Uiso 1 1 d GU . .
H44F H 0.0360 0.3293 0.2893 0.063 Uiso 1 1 calc R . .
C45F C -0.0103(3) 0.3464(2) 0.31187(14) 0.0517(14) Uiso 1 1 d GU . .
H45F H -0.0439 0.3377 0.3086 0.062 Uiso 1 1 calc R . .
C46F C -0.0278(6) 0.3757(3) 0.3444(2) 0.0508(14) Uiso 1 1 d U . .
H46K H -0.0648 0.3709 0.3402 0.061 Uiso 1 1 calc R . .
H46L H -0.0248 0.3985 0.3464 0.061 Uiso 1 1 calc R . .
C51F C -0.0111(4) 0.3568(2) 0.39802(10) 0.0471(14) Uiso 1 1 d GU . .
C52F C 0.0123(4) 0.32942(18) 0.39083(14) 0.0485(16) Uiso 1 1 d GU . .
H52F H 0.0263 0.3126 0.3989 0.058 Uiso 1 1 calc R . .
C53F C 0.0112(4) 0.33156(19) 0.36942(14) 0.0494(16) Uiso 1 1 d GU . .
H53F H 0.0243 0.3165 0.3607 0.059 Uiso 1 1 calc R . .
C54F C -0.0129(4) 0.3602(2) 0.36337(10) 0.0495(14) Uiso 1 1 d GU . .
O55F O -0.0267(3) 0.37580(15) 0.38105(12) 0.0483(14) Uiso 1 1 d GU . .
N11G N 0.0771(3) 0.24191(13) 0.55871(12) 0.0374(14) Uani 1 1 d GU . .
C12G C 0.0346(3) 0.22183(18) 0.55690(13) 0.0381(15) Uiso 1 1 d GU . .
H12G H 0.0015 0.2292 0.5514 0.046 Uiso 1 1 calc R . .
C13G C 0.0405(3) 0.19099(17) 0.56307(14) 0.0396(17) Uiso 1 1 d GU . .
H13G H 0.0114 0.1773 0.5618 0.048 Uiso 1 1 calc R . .
C14G C 0.0889(3) 0.18024(14) 0.57105(13) 0.0400(17) Uiso 1 1 d GU . .
H14G H 0.0930 0.1592 0.5753 0.048 Uiso 1 1 calc R . .
C15G C 0.1315(3) 0.20032(18) 0.57286(13) 0.0385(16) Uiso 1 1 d GU . .
H15G H 0.1646 0.1930 0.5783 0.046 Uiso 1 1 calc R . .
C16G C 0.1256(3) 0.23116(17) 0.56669(13) 0.0371(13) Uiso 1 1 d GU . .
N21G N 0.2045(3) 0.29733(14) 0.55996(12) 0.0359(12) Uani 1 1 d GU . .
N22G N 0.1568(2) 0.28054(18) 0.55879(12) 0.0359(12) Uani 1 1 d GU . .
C23G C 0.1670(3) 0.25051(16) 0.56719(14) 0.0358(12) Uiso 1 1 d GU . .
C24G C 0.2211(3) 0.24873(16) 0.57355(14) 0.0355(15) Uiso 1 1 d GU . .
H24G H 0.2386 0.2313 0.5797 0.043 Uiso 1 1 calc R . .
C25G C 0.2442(2) 0.27767(19) 0.56908(14) 0.0360(13) Uiso 1 1 d GU . .
H25G H 0.2800 0.2830 0.5717 0.043 Uiso 1 1 calc R . .
C26G C 0.2094(5) 0.3264(3) 0.55183(19) 0.0361(13) Uiso 1 1 d U . .
H26M H 0.2358 0.3380 0.5606 0.043 Uiso 1 1 calc R . .
H26N H 0.1757 0.3374 0.5523 0.043 Uiso 1 1 calc R . .
N31G N 0.3386(3) 0.4227(2) 0.46462(11) 0.0450(14) Uani 1 1 d GU . .
C32G C 0.3834(3) 0.44090(17) 0.46497(11) 0.0459(15) Uiso 1 1 d GU . .
H32G H 0.3930 0.4538 0.4763 0.055 Uiso 1 1 calc R . .
C33G C 0.4142(3) 0.44015(19) 0.44872(14) 0.0472(17) Uiso 1 1 d GU . .
H33G H 0.4448 0.4526 0.4490 0.057 Uiso 1 1 calc R . .
C34G C 0.4001(3) 0.4212(2) 0.43212(11) 0.0473(18) Uiso 1 1 d GU . .
H34G H 0.4211 0.4207 0.4210 0.057 Uiso 1 1 calc R . .
C35G C 0.3553(4) 0.40306(18) 0.43177(11) 0.0456(17) Uiso 1 1 d GU . .
H35G H 0.3457 0.3901 0.4204 0.055 Uiso 1 1 calc R . .
C36G C 0.3246(3) 0.40382(18) 0.44802(13) 0.0440(14) Uiso 1 1 d GU . .
N41G N 0.2120(3) 0.36728(19) 0.46638(11) 0.0390(12) Uani 1 1 d GU . .
N42G N 0.2551(3) 0.38805(17) 0.46825(11) 0.0394(12) Uani 1 1 d GU . .
C43G C 0.2808(3) 0.3863(2) 0.45014(13) 0.0400(13) Uiso 1 1 d GU . .
C44G C 0.2535(4) 0.3644(2) 0.43709(10) 0.0400(15) Uiso 1 1 d GU . .
H44G H 0.2622 0.3587 0.4240 0.048 Uiso 1 1 calc R . .
C45G C 0.2110(3) 0.35267(18) 0.44713(13) 0.0394(13) Uiso 1 1 d GU . .
H45G H 0.1863 0.3377 0.4419 0.047 Uiso 1 1 calc R . .
C46G C 0.1814(5) 0.3616(3) 0.4820(2) 0.0387(13) Uiso 1 1 d U . .
H46M H 0.1497 0.3501 0.4767 0.046 Uiso 1 1 calc R . .
H46N H 0.1702 0.3817 0.4876 0.046 Uiso 1 1 calc R . .
C51G C 0.2244(3) 0.3276(2) 0.53086(9) 0.0364(13) Uiso 1 1 d GU . .
C52G C 0.2639(3) 0.31481(19) 0.51970(13) 0.0374(15) Uiso 1 1 d GU . .
H52G H 0.2918 0.3019 0.5250 0.045 Uiso 1 1 calc R . .
C53G C 0.2546(3) 0.3248(2) 0.49927(12) 0.0376(15) Uiso 1 1 d GU . .
H53G H 0.2751 0.3196 0.4885 0.045 Uiso 1 1 calc R . .
C54G C 0.2092(3) 0.34373(19) 0.49782(9) 0.0376(13) Uiso 1 1 d GU . .
O55G O 0.1905(2) 0.34550(16) 0.51734(11) 0.0366(13) Uiso 1 1 d GU . .
N11H N 0.1500(3) 0.12727(19) 0.51202(14) 0.0493(15) Uani 1 1 d GU . .
C12H C 0.1234(3) 0.11526(17) 0.52766(12) 0.0496(16) Uiso 1 1 d GU . .
H12H H 0.1407 0.1017 0.5374 0.059 Uiso 1 1 calc R . .
C13H C 0.0713(3) 0.1230(2) 0.52907(12) 0.0498(18) Uiso 1 1 d GU . .
H13H H 0.0531 0.1148 0.5398 0.060 Uiso 1 1 calc R . .
C14H C 0.0459(3) 0.1428(2) 0.51483(14) 0.0500(18) Uiso 1 1 d GU . .
H14H H 0.0104 0.1481 0.5158 0.060 Uiso 1 1 calc R . .
C15H C 0.0726(4) 0.15479(18) 0.49918(12) 0.0495(17) Uiso 1 1 d GU . .
H15H H 0.0552 0.1683 0.4894 0.059 Uiso 1 1 calc R . .
C16H C 0.1246(4) 0.1470(2) 0.49777(12) 0.0491(14) Uiso 1 1 d GU . .
N21H N 0.2271(3) 0.1608(2) 0.46439(13) 0.0482(13) Uani 1 1 d GU . .
N22H N 0.2036(4) 0.14427(17) 0.47982(12) 0.0481(13) Uani 1 1 d GU . .
C23H C 0.1547(3) 0.1584(2) 0.48240(13) 0.0482(13) Uiso 1 1 d GU . .
C24H C 0.1480(3) 0.1837(2) 0.46857(15) 0.0484(16) Uiso 1 1 d GU . .
H24H H 0.1187 0.1972 0.4670 0.058 Uiso 1 1 calc R . .
C25H C 0.1927(4) 0.18511(19) 0.45744(12) 0.0483(14) Uiso 1 1 d GU . .
H25H H 0.1986 0.1998 0.4471 0.058 Uiso 1 1 calc R . .
C26H C 0.2746(6) 0.1535(3) 0.4578(2) 0.0479(13) Uiso 1 1 d U . .
H26O H 0.2750 0.1586 0.4432 0.057 Uiso 1 1 calc R . .
H26P H 0.2818 0.1310 0.4596 0.057 Uiso 1 1 calc R . .
N31H N 0.4693(3) 0.29413(15) 0.44190(12) 0.0427(14) Uani 1 1 d GU . .
C32H C 0.4689(3) 0.32034(19) 0.42957(9) 0.0428(15) Uiso 1 1 d GU . .
H32H H 0.4579 0.3187 0.4156 0.051 Uiso 1 1 calc R . .
C33H C 0.4846(4) 0.34900(15) 0.43774(12) 0.0431(17) Uiso 1 1 d GU . .
H33H H 0.4843 0.3669 0.4293 0.052 Uiso 1 1 calc R . .
C34H C 0.5007(4) 0.35145(15) 0.45824(13) 0.0437(17) Uiso 1 1 d GU . .
H34H H 0.5114 0.3710 0.4638 0.052 Uiso 1 1 calc R . .
C35H C 0.5011(4) 0.3252(2) 0.47057(9) 0.0434(16) Uiso 1 1 d GU . .
H35H H 0.5121 0.3269 0.4846 0.052 Uiso 1 1 calc R . .
C36H C 0.4854(4) 0.29658(16) 0.46240(11) 0.0428(14) Uiso 1 1 d GU . .
N41H N 0.4760(4) 0.21746(14) 0.47812(13) 0.0451(12) Uani 1 1 d GU . .
N42H N 0.4682(4) 0.24214(19) 0.46392(10) 0.0446(13) Uani 1 1 d GU . .
C43H C 0.4869(4) 0.27002(15) 0.47351(14) 0.0440(13) Uiso 1 1 d GU . .
C44H C 0.5063(4) 0.26257(18) 0.49365(12) 0.0447(15) Uiso 1 1 d GU . .
H44H H 0.5212 0.2768 0.5035 0.054 Uiso 1 1 calc R . .
C45H C 0.4995(4) 0.23008(19) 0.49650(11) 0.0451(14) Uiso 1 1 d GU . .
H45H H 0.5091 0.2188 0.5086 0.054 Uiso 1 1 calc R . .
C46H C 0.4541(6) 0.1870(3) 0.4743(2) 0.0457(13) Uiso 1 1 d U . .
H46O H 0.4718 0.1715 0.4835 0.055 Uiso 1 1 calc R . .
H46P H 0.4580 0.1806 0.4601 0.055 Uiso 1 1 calc R . .
C51H C 0.3145(3) 0.17225(19) 0.47010(13) 0.0475(12) Uiso 1 1 d GU . .
C52H C 0.3134(3) 0.1953(2) 0.48544(14) 0.0473(16) Uiso 1 1 d GU . .
H52H H 0.2833 0.2023 0.4914 0.057 Uiso 1 1 calc R . .
C53H C 0.3652(4) 0.20594(19) 0.49026(13) 0.0469(16) Uiso 1 1 d GU . .
H53H H 0.3758 0.2214 0.5000 0.056 Uiso 1 1 calc R . .
C54H C 0.3984(2) 0.1895(2) 0.47789(14) 0.0470(12) Uiso 1 1 d GU . .
O55H O 0.3671(3) 0.16870(16) 0.46543(10) 0.0451(12) Uani 1 1 d GU . .
N11I N 0.1389(3) 0.15240(16) 0.32050(13) 0.0456(15) Uani 1 1 d GU . .
C12I C 0.1623(3) 0.1238(2) 0.32520(14) 0.0459(16) Uiso 1 1 d GU . .
H12I H 0.1988 0.1227 0.3288 0.055 Uiso 1 1 calc R . .
C13I C 0.1323(3) 0.09685(15) 0.32462(14) 0.0464(17) Uiso 1 1 d GU . .
H13I H 0.1483 0.0773 0.3278 0.056 Uiso 1 1 calc R . .
C14I C 0.0789(3) 0.09845(16) 0.31934(14) 0.0469(18) Uiso 1 1 d GU . .
H14I H 0.0584 0.0800 0.3189 0.056 Uiso 1 1 calc R . .
C15I C 0.0555(3) 0.1270(2) 0.31463(14) 0.0461(17) Uiso 1 1 d GU . .
H15I H 0.0190 0.1281 0.3110 0.055 Uiso 1 1 calc R . .
C16I C 0.0855(3) 0.15399(15) 0.31521(14) 0.0457(14) Uiso 1 1 d GU . .
N21I N 0.0707(3) 0.23573(15) 0.30886(14) 0.0457(13) Uani 1 1 d GU . .
N22I N 0.0995(3) 0.2082(2) 0.31388(14) 0.0460(13) Uani 1 1 d GU . .
C23I C 0.0645(4) 0.18256(15) 0.31182(16) 0.0458(13) Uiso 1 1 d GU . .
C24I C 0.0141(3) 0.1943(2) 0.30553(16) 0.0458(15) Uiso 1 1 d GU . .
H24I H -0.0168 0.1822 0.3030 0.055 Uiso 1 1 calc R . .
C25I C 0.0179(3) 0.22714(19) 0.30370(15) 0.0458(14) Uiso 1 1 d GU . .
H25I H -0.0100 0.2410 0.2997 0.055 Uiso 1 1 calc R . .
C26I C 0.0888(6) 0.2654(3) 0.3104(2) 0.0456(13) Uiso 1 1 d U . .
H26Q H 0.0615 0.2798 0.3045 0.055 Uiso 1 1 calc R . .
H26R H 0.1195 0.2674 0.3024 0.055 Uiso 1 1 calc R . .
N31I N 0.0652(4) 0.4259(2) 0.36625(12) 0.0537(15) Uani 1 1 d GU . .
C32I C 0.0297(4) 0.4502(2) 0.36343(11) 0.0542(16) Uiso 1 1 d GU . .
H32I H 0.0192 0.4574 0.3501 0.065 Uiso 1 1 calc R . .
C33I C 0.0096(3) 0.46408(19) 0.38005(15) 0.0556(18) Uiso 1 1 d GU . .
H33I H -0.0147 0.4807 0.3781 0.067 Uiso 1 1 calc R . .
C34I C 0.0249(4) 0.4536(2) 0.39949(12) 0.0559(19) Uiso 1 1 d GU . .
H34I H 0.0112 0.4630 0.4109 0.067 Uiso 1 1 calc R . .
C35I C 0.0604(4) 0.4292(2) 0.40232(11) 0.0549(18) Uiso 1 1 d GU . .
H35I H 0.0709 0.4220 0.4156 0.066 Uiso 1 1 calc R . .
C36I C 0.0806(3) 0.41539(18) 0.38570(15) 0.0530(15) Uiso 1 1 d GU . .
N41I N 0.1613(3) 0.35085(19) 0.37510(13) 0.0496(13) Uani 1 1 d GU . .
N42I N 0.1299(4) 0.3771(2) 0.36936(11) 0.0498(13) Uani 1 1 d GU . .
C43I C 0.1104(4) 0.38953(19) 0.38710(15) 0.0503(14) Uiso 1 1 d GU . .
C44I C 0.1298(4) 0.3709(2) 0.40380(11) 0.0494(16) Uiso 1 1 d GU . .
H44I H 0.1230 0.3740 0.4175 0.059 Uiso 1 1 calc R . .
C45I C 0.1613(4) 0.34704(19) 0.39638(13) 0.0495(14) Uiso 1 1 d GU . .
H45I H 0.1792 0.3313 0.4043 0.059 Uiso 1 1 calc R . .
C46I C 0.1833(6) 0.3317(3) 0.3607(2) 0.0490(14) Uiso 1 1 d U . .
H46Q H 0.2167 0.3227 0.3666 0.059 Uiso 1 1 calc R . .
H46R H 0.1900 0.3440 0.3486 0.059 Uiso 1 1 calc R . .
C51I C 0.1036(4) 0.27445(19) 0.33128(11) 0.0457(14) Uiso 1 1 d GU . .
C52I C 0.0892(4) 0.26480(19) 0.35053(14) 0.0460(16) Uiso 1 1 d GU . .
H52I H 0.0666 0.2480 0.3530 0.055 Uiso 1 1 calc R . .
C53I C 0.1146(4) 0.2847(2) 0.36541(10) 0.0465(16) Uiso 1 1 d GU . .
H53I H 0.1120 0.2835 0.3796 0.056 Uiso 1 1 calc R . .
C54I C 0.1447(4) 0.30661(18) 0.35534(12) 0.0467(14) Uiso 1 1 d GU . .
O55I O 0.1378(3) 0.30029(17) 0.33425(11) 0.0456(14) Uiso 1 1 d GU . .
N11J N 0.0867(4) 0.4418(2) 0.32106(12) 0.0605(16) Uani 1 1 d GU . .
C12J C 0.0438(3) 0.44005(19) 0.30682(15) 0.0609(17) Uiso 1 1 d GU . .
H12J H 0.0190 0.4238 0.3076 0.073 Uiso 1 1 calc R . .
C13J C 0.0373(3) 0.4621(2) 0.29143(14) 0.0612(19) Uiso 1 1 d GU . .
H13J H 0.0081 0.4609 0.2817 0.073 Uiso 1 1 calc R . .
C14J C 0.0737(4) 0.4858(2) 0.29027(13) 0.0615(19) Uiso 1 1 d GU . .
H14J H 0.0693 0.5008 0.2797 0.074 Uiso 1 1 calc R . .
C15J C 0.1165(4) 0.4875(2) 0.30450(16) 0.0609(18) Uiso 1 1 d GU . .
H15J H 0.1414 0.5038 0.3037 0.073 Uiso 1 1 calc R . .
C16J C 0.1230(3) 0.4655(2) 0.31990(14) 0.0603(15) Uiso 1 1 d GU . .
N21J N 0.2158(4) 0.4471(2) 0.36106(13) 0.0577(14) Uani 1 1 d GU . .
N22J N 0.1710(3) 0.44095(19) 0.34761(15) 0.0579(14) Uani 1 1 d GU . .
C23J C 0.1639(4) 0.4664(2) 0.33397(14) 0.0585(14) Uiso 1 1 d GU . .
C24J C 0.2044(4) 0.48827(19) 0.33898(15) 0.0586(16) Uiso 1 1 d GU . .
H24J H 0.2092 0.5075 0.3323 0.070 Uiso 1 1 calc R . .
C25J C 0.2364(3) 0.4763(2) 0.35572(15) 0.0582(15) Uiso 1 1 d GU . .
H25J H 0.2664 0.4862 0.3622 0.070 Uiso 1 1 calc R . .
C26J C 0.2373(6) 0.4262(3) 0.3765(2) 0.0572(14) Uiso 1 1 d U . .
H26S H 0.2131 0.4084 0.3774 0.069 Uiso 1 1 calc R . .
H26T H 0.2706 0.4179 0.3724 0.069 Uiso 1 1 calc R . .
N31J N 0.3228(4) 0.46239(19) 0.50497(14) 0.0623(16) Uani 1 1 d GU . .
C32J C 0.3634(4) 0.46059(18) 0.52016(15) 0.0628(17) Uiso 1 1 d GU . .
H32J H 0.3814 0.4415 0.5227 0.075 Uiso 1 1 calc R . .
C33J C 0.3778(4) 0.4868(2) 0.53165(14) 0.0638(19) Uiso 1 1 d GU . .
H33J H 0.4056 0.4856 0.5420 0.077 Uiso 1 1 calc R . .
C34J C 0.3515(4) 0.51477(19) 0.52795(15) 0.0646(19) Uiso 1 1 d GU . .
H34J H 0.3613 0.5327 0.5358 0.078 Uiso 1 1 calc R . .
C35J C 0.3109(4) 0.51656(18) 0.51277(16) 0.0641(18) Uiso 1 1 d GU . .
H35J H 0.2929 0.5357 0.5102 0.077 Uiso 1 1 calc R . .
C36J C 0.2965(4) 0.4904(2) 0.50128(14) 0.0625(16) Uiso 1 1 d GU . .
N41J N 0.2036(4) 0.4704(2) 0.46020(14) 0.0612(14) Uani 1 1 d GU . .
N42J N 0.2452(4) 0.46369(18) 0.47506(15) 0.0612(14) Uani 1 1 d GU . .
C43J C 0.2589(4) 0.4917(2) 0.48556(15) 0.0619(14) Uiso 1 1 d GU . .
C44J C 0.2258(5) 0.51576(17) 0.47720(17) 0.0629(17) Uiso 1 1 d GU . .
H44J H 0.2263 0.5369 0.4814 0.075 Uiso 1 1 calc R . .
C45J C 0.1916(4) 0.5026(2) 0.46153(16) 0.0619(15) Uiso 1 1 d GU . .
H45J H 0.1653 0.5134 0.4534 0.074 Uiso 1 1 calc R . .
C46J C 0.1858(6) 0.4491(3) 0.4430(2) 0.0602(14) Uiso 1 1 d U . .
H46S H 0.1850 0.4272 0.4477 0.072 Uiso 1 1 calc R . .
H46T H 0.1504 0.4549 0.4372 0.072 Uiso 1 1 calc R . .
C51J C 0.2465(4) 0.4395(2) 0.39599(11) 0.0561(14) Uiso 1 1 d GU . .
C52J C 0.2875(3) 0.4578(2) 0.40554(16) 0.0565(17) Uiso 1 1 d GU . .
H52J H 0.3187 0.4636 0.3998 0.068 Uiso 1 1 calc R . .
C53J C 0.2736(4) 0.4660(2) 0.42513(15) 0.0568(17) Uiso 1 1 d GU . .
H53J H 0.2939 0.4782 0.4348 0.068 Uiso 1 1 calc R . .
C54J C 0.2240(4) 0.4527(2) 0.42769(12) 0.0570(14) Uiso 1 1 d GU . .
O55J O 0.2073(3) 0.43633(17) 0.40968(13) 0.0552(15) Uiso 1 1 d GU . .
N11K N 0.2346(3) 0.42104(19) 0.51325(10) 0.0427(14) Uani 1 1 d GU . .
C12K C 0.1867(3) 0.43603(18) 0.51323(10) 0.0431(15) Uiso 1 1 d GU . .
H12K H 0.1714 0.4454 0.5012 0.052 Uiso 1 1 calc R . .
C13K C 0.1613(3) 0.43733(19) 0.53088(13) 0.0443(17) Uiso 1 1 d GU . .
H13K H 0.1285 0.4476 0.5309 0.053 Uiso 1 1 calc R . .
C14K C 0.1837(3) 0.4236(2) 0.54855(11) 0.0446(17) Uiso 1 1 d GU . .
H14K H 0.1662 0.4245 0.5606 0.054 Uiso 1 1 calc R . .
C15K C 0.2316(3) 0.40866(19) 0.54857(10) 0.0437(16) Uiso 1 1 d GU . .
H15K H 0.2469 0.3993 0.5606 0.052 Uiso 1 1 calc R . .
C16K C 0.2571(3) 0.40736(18) 0.53092(13) 0.0426(14) Uiso 1 1 d GU . .
N21K N 0.3718(3) 0.37294(19) 0.51281(12) 0.0424(12) Uani 1 1 d GU . .
N22K N 0.3246(3) 0.39010(18) 0.50986(11) 0.0421(13) Uani 1 1 d GU . .
C23K C 0.3030(3) 0.3924(2) 0.52882(14) 0.0422(13) Uiso 1 1 d GU . .
C24K C 0.3369(4) 0.3767(2) 0.54350(10) 0.0429(15) Uiso 1 1 d GU . .
H24K H 0.3320 0.3746 0.5575 0.051 Uiso 1 1 calc R . .
C25K C 0.3794(3) 0.36468(19) 0.53361(13) 0.0427(14) Uiso 1 1 d GU . .
H25K H 0.4079 0.3531 0.5398 0.051 Uiso 1 1 calc R . .
C26K C 0.3981(6) 0.3636(3) 0.4951(2) 0.0422(13) Uiso 1 1 d U . .
H26U H 0.3907 0.3792 0.4842 0.051 Uiso 1 1 calc R . .
H26V H 0.4362 0.3633 0.4986 0.051 Uiso 1 1 calc R . .
N31K N 0.4389(3) 0.20224(15) 0.42251(13) 0.0469(15) Uani 1 1 d GU . .
C32K C 0.4751(3) 0.1791(2) 0.41932(14) 0.0478(16) Uiso 1 1 d GU . .
H32K H 0.5114 0.1838 0.4207 0.057 Uiso 1 1 calc R . .
C33K C 0.4584(3) 0.14920(18) 0.41409(14) 0.0498(18) Uiso 1 1 d GU . .
H33K H 0.4832 0.1334 0.4119 0.060 Uiso 1 1 calc R . .
C34K C 0.4054(4) 0.14236(15) 0.41204(14) 0.0493(18) Uiso 1 1 d GU . .
H34K H 0.3940 0.1219 0.4085 0.059 Uiso 1 1 calc R . .
C35K C 0.3691(3) 0.1655(2) 0.41523(14) 0.0479(17) Uiso 1 1 d GU . .
H35K H 0.3329 0.1608 0.4138 0.058 Uiso 1 1 calc R . .
C36K C 0.3859(3) 0.19541(18) 0.42047(14) 0.0464(14) Uiso 1 1 d GU . .
N41K N 0.3305(3) 0.26788(15) 0.43408(13) 0.0426(12) Uani 1 1 d GU . .
N42K N 0.3733(3) 0.2483(2) 0.43066(13) 0.0431(13) Uani 1 1 d GU . .
C43K C 0.3532(3) 0.21864(17) 0.42446(15) 0.0436(13) Uiso 1 1 d GU . .
C44K C 0.2979(3) 0.21996(17) 0.42405(15) 0.0431(15) Uiso 1 1 d GU . .
H44K H 0.2745 0.2034 0.4204 0.052 Uiso 1 1 calc R . .
C45K C 0.2839(3) 0.2504(2) 0.43000(14) 0.0428(14) Uiso 1 1 d GU . .
H45K H 0.2494 0.2578 0.4311 0.051 Uiso 1 1 calc R . .
C46K C 0.3362(6) 0.2998(3) 0.4391(2) 0.0422(13) Uiso 1 1 d U . .
H46U H 0.3025 0.3106 0.4363 0.051 Uiso 1 1 calc R . .
H46V H 0.3620 0.3095 0.4308 0.051 Uiso 1 1 calc R . .
C51K C 0.3819(4) 0.33424(16) 0.48792(11) 0.0415(13) Uiso 1 1 d GU . .
C52K C 0.3799(4) 0.3031(2) 0.49507(10) 0.0416(15) Uiso 1 1 d GU . .
H52K H 0.3885 0.2964 0.5086 0.050 Uiso 1 1 calc R . .
C53K C 0.3628(4) 0.28376(13) 0.47844(14) 0.0418(15) Uiso 1 1 d GU . .
H53K H 0.3579 0.2618 0.4789 0.050 Uiso 1 1 calc R . .
C54K C 0.3542(4) 0.30292(17) 0.46100(10) 0.0418(13) Uiso 1 1 d GU . .
O55K O 0.3660(3) 0.33412(15) 0.46686(11) 0.0406(14) Uiso 1 1 d GU . .
N11L N 0.1885(3) 0.18957(19) 0.28752(10) 0.0444(14) Uani 1 1 d GU . .
C12L C 0.1555(3) 0.20079(18) 0.27145(13) 0.0448(15) Uiso 1 1 d GU . .
H12L H 0.1269 0.2138 0.2740 0.054 Uiso 1 1 calc R . .
C13L C 0.1643(3) 0.1930(2) 0.25168(11) 0.0458(17) Uiso 1 1 d GU . .
H13L H 0.1417 0.2006 0.2407 0.055 Uiso 1 1 calc R . .
C14L C 0.2061(4) 0.1739(2) 0.24797(10) 0.0460(18) Uiso 1 1 d GU . .
H14L H 0.2122 0.1686 0.2345 0.055 Uiso 1 1 calc R . .
C15L C 0.2392(3) 0.16272(19) 0.26403(14) 0.0456(17) Uiso 1 1 d GU . .
H15L H 0.2678 0.1497 0.2615 0.055 Uiso 1 1 calc R . .
C16L C 0.2303(3) 0.17054(19) 0.28381(11) 0.0442(14) Uiso 1 1 d GU . .
N21L N 0.2889(3) 0.15662(19) 0.33381(9) 0.0426(12) Uani 1 1 d GU . .
N22L N 0.2533(3) 0.17178(17) 0.31946(13) 0.0427(13) Uani 1 1 d GU . .
C23L C 0.2616(4) 0.1600(2) 0.29996(10) 0.0430(13) Uiso 1 1 d GU . .
C24L C 0.3023(4) 0.1376(2) 0.30226(12) 0.0434(15) Uiso 1 1 d GU . .
H24L H 0.3158 0.1261 0.2917 0.052 Uiso 1 1 calc R . .
C25L C 0.3192(3) 0.13551(19) 0.32318(13) 0.0430(14) Uiso 1 1 d GU . .
H25L H 0.3460 0.1223 0.3290 0.052 Uiso 1 1 calc R . .
C26L C 0.2947(6) 0.1642(3) 0.3551(2) 0.0425(13) Uiso 1 1 d U . .
H26W H 0.2637 0.1762 0.3584 0.051 Uiso 1 1 calc R . .
H26$ H 0.2953 0.1445 0.3629 0.051 Uiso 1 1 calc R . .
N31L N 0.5396(2) 0.24692(19) 0.42806(13) 0.0467(15) Uani 1 1 d GU . .
C32L C 0.5757(3) 0.23911(18) 0.44408(11) 0.0472(15) Uiso 1 1 d GU . .
H32L H 0.5642 0.2303 0.4561 0.057 Uiso 1 1 calc R . .
C33L C 0.6286(3) 0.24419(19) 0.44256(12) 0.0483(17) Uiso 1 1 d GU . .
H33L H 0.6532 0.2389 0.4535 0.058 Uiso 1 1 calc R . .
C34L C 0.6454(3) 0.2571(2) 0.42501(14) 0.0488(18) Uiso 1 1 d GU . .
H34L H 0.6815 0.2606 0.4240 0.059 Uiso 1 1 calc R . .
C35L C 0.6093(4) 0.2649(2) 0.40899(11) 0.0481(17) Uiso 1 1 d GU . .
H35L H 0.6208 0.2737 0.3970 0.058 Uiso 1 1 calc R . .
C36L C 0.5564(3) 0.25983(19) 0.41052(11) 0.0466(14) Uiso 1 1 d GU . .
N41L N 0.4354(3) 0.2689(2) 0.38089(13) 0.0453(12) Uani 1 1 d GU . .
N42L N 0.4663(3) 0.25977(19) 0.39868(10) 0.0455(13) Uani 1 1 d GU . .
C43L C 0.5195(3) 0.2646(2) 0.39536(13) 0.0460(13) Uiso 1 1 d GU . .
C44L C 0.5215(3) 0.2768(2) 0.37552(14) 0.0471(15) Uiso 1 1 d GU . .
H44L H 0.5522 0.2822 0.3693 0.057 Uiso 1 1 calc R . .
C45L C 0.4695(4) 0.2795(2) 0.36657(10) 0.0460(14) Uiso 1 1 d GU . .
H45L H 0.4594 0.2870 0.3533 0.055 Uiso 1 1 calc R . .
C46L C 0.3798(6) 0.2605(3) 0.3777(2) 0.0446(13) Uiso 1 1 d U . .
H46W H 0.3612 0.2737 0.3671 0.054 Uiso 1 1 calc R . .
H46$ H 0.3623 0.2623 0.3904 0.054 Uiso 1 1 calc R . .
C51L C 0.3400(3) 0.18160(16) 0.36146(14) 0.0428(13) Uiso 1 1 d GU . .
C52L C 0.3945(3) 0.17559(17) 0.36336(15) 0.0443(16) Uiso 1 1 d GU . .
H52L H 0.4106 0.1561 0.3611 0.053 Uiso 1 1 calc R . .
C53L C 0.4205(2) 0.2038(2) 0.36917(15) 0.0443(16) Uiso 1 1 d GU . .
H53L H 0.4572 0.2065 0.3715 0.053 Uiso 1 1 calc R . .
C54L C 0.3822(3) 0.22718(15) 0.37085(15) 0.0434(13) Uiso 1 1 d GU . .
O55L O 0.3324(3) 0.21348(17) 0.36609(12) 0.0427(14) Uiso 1 1 d GU . .
Zn9 Zn 0.32184(7) 0.90837(4) 0.22289(3) 0.0449(5) Uani 1 1 d . . .
Zn10 Zn 0.06095(7) 0.85286(4) 0.30701(3) 0.0416(5) Uani 1 1 d . . .
Zn11 Zn 0.30220(6) 0.78976(4) 0.43454(2) 0.0379(5) Uani 1 1 d . . .
Zn12 Zn 0.51929(7) 0.91425(5) 0.36999(3) 0.0580(6) Uani 1 1 d . . .
Zn13 Zn 0.39599(6) 0.69882(4) 0.19966(2) 0.0383(5) Uani 1 1 d . . .
Zn14 Zn 0.12594(7) 0.63679(4) 0.28049(3) 0.0504(5) Uani 1 1 d . . .
Zn15 Zn 0.44947(7) 0.60785(4) 0.38309(3) 0.0463(5) Uani 1 1 d . . .
Zn16 Zn 0.67983(6) 0.74871(4) 0.31009(2) 0.0450(5) Uani 1 1 d . . .
N11M N 0.3682(4) 0.88829(19) 0.19995(11) 0.0500(15) Uani 1 1 d GU . .
C12M C 0.4190(3) 0.89604(18) 0.19626(12) 0.0506(16) Uiso 1 1 d GU . .
H12M H 0.4381 0.9106 0.2047 0.061 Uiso 1 1 calc R . .
C13M C 0.4418(3) 0.8824(2) 0.18016(14) 0.0513(18) Uiso 1 1 d GU . .
H13M H 0.4765 0.8877 0.1776 0.062 Uiso 1 1 calc R . .
C14M C 0.4139(4) 0.8611(2) 0.16775(12) 0.0519(18) Uiso 1 1 d GU . .
H14M H 0.4295 0.8518 0.1568 0.062 Uiso 1 1 calc R . .
C15M C 0.3631(4) 0.85332(18) 0.17144(13) 0.0508(17) Uiso 1 1 d GU . .
H15M H 0.3440 0.8387 0.1630 0.061 Uiso 1 1 calc R . .
C16M C 0.3402(3) 0.8669(2) 0.18754(14) 0.0499(14) Uiso 1 1 d GU . .
N21M N 0.2194(3) 0.8650(2) 0.21079(12) 0.0490(13) Uani 1 1 d GU . .
N22M N 0.2715(3) 0.87481(18) 0.20906(13) 0.0490(13) Uani 1 1 d GU . .
C23M C 0.2892(3) 0.8606(2) 0.19155(14) 0.0491(13) Uiso 1 1 d GU . .
C24M C 0.2480(4) 0.8420(2) 0.18246(12) 0.0490(16) Uiso 1 1 d GU . .
H24M H 0.2491 0.8298 0.1705 0.059 Uiso 1 1 calc R . .
C25M C 0.2048(3) 0.8447(2) 0.19435(14) 0.0489(14) Uiso 1 1 d GU . .
H25M H 0.1720 0.8347 0.1918 0.059 Uiso 1 1 calc R . .
C26M C 0.1905(6) 0.8749(3) 0.2263(2) 0.0493(13) Uiso 1 1 d U . .
H26$ H 0.1532 0.8703 0.2226 0.059 Uiso 1 1 calc R . .
H26 H 0.1941 0.8977 0.2278 0.059 Uiso 1 1 calc R . .
N31M N 0.0491(4) 0.80948(16) 0.32355(12) 0.0466(15) Uani 1 1 d GU . .
C32M C 0.0010(3) 0.79590(19) 0.32596(13) 0.0468(16) Uiso 1 1 d GU . .
H32M H -0.0299 0.8047 0.3194 0.056 Uiso 1 1 calc R . .
C33M C -0.0019(3) 0.7695(2) 0.33794(14) 0.0473(17) Uiso 1 1 d GU . .
H33M H -0.0348 0.7602 0.3396 0.057 Uiso 1 1 calc R . .
C34M C 0.0433(4) 0.75665(17) 0.34752(13) 0.0467(18) Uiso 1 1 d GU . .
H34M H 0.0413 0.7386 0.3557 0.056 Uiso 1 1 calc R . .
C35M C 0.0914(3) 0.7702(2) 0.34511(13) 0.0466(17) Uiso 1 1 d GU . .
H35M H 0.1223 0.7615 0.3517 0.056 Uiso 1 1 calc R . .
C36M C 0.0943(3) 0.7966(2) 0.33313(14) 0.0465(14) Uiso 1 1 d GU . .
N41M N 0.1918(3) 0.84607(17) 0.31307(12) 0.0462(13) Uani 1 1 d GU . .
N42M N 0.1395(3) 0.83720(19) 0.31540(13) 0.0460(13) Uani 1 1 d GU . .
C43M C 0.1406(3) 0.8112(2) 0.32864(14) 0.0460(13) Uiso 1 1 d GU . .
C44M C 0.1936(4) 0.80393(19) 0.33449(13) 0.0457(15) Uiso 1 1 d GU . .
H44M H 0.2058 0.7875 0.3433 0.055 Uiso 1 1 calc R . .
C45M C 0.2252(3) 0.8255(2) 0.32487(14) 0.0459(14) Uiso 1 1 d GU . .
H45M H 0.2623 0.8261 0.3261 0.055 Uiso 1 1 calc R . .
C46M C 0.2035(6) 0.8707(3) 0.3007(2) 0.0466(13) Uiso 1 1 d U . .
H46$ H 0.2348 0.8819 0.3067 0.056 Uiso 1 1 calc R . .
H46 H 0.1740 0.8856 0.2994 0.056 Uiso 1 1 calc R . .
C51M C 0.2056(4) 0.8606(2) 0.24547(10) 0.0497(14) Uiso 1 1 d GU . .
C52M C 0.2333(4) 0.8329(2) 0.25119(14) 0.0504(16) Uiso 1 1 d GU . .
H52M H 0.2464 0.8181 0.2422 0.061 Uiso 1 1 calc R . .
C53M C 0.2382(4) 0.83122(19) 0.27267(14) 0.0498(16) Uiso 1 1 d GU . .
H53M H 0.2550 0.8151 0.2806 0.060 Uiso 1 1 calc R . .
C54M C 0.2134(4) 0.8578(2) 0.28023(10) 0.0486(14) Uiso 1 1 d GU . .
O55M O 0.1933(3) 0.87599(15) 0.26342(13) 0.0487(14) Uiso 1 1 d GU . .
N11N N -0.0207(3) 0.8621(2) 0.30453(15) 0.0574(16) Uani 1 1 d GU . .
C12N C -0.0557(4) 0.8516(2) 0.28886(12) 0.0579(16) Uiso 1 1 d GU . .
H12N H -0.0433 0.8406 0.2778 0.070 Uiso 1 1 calc R . .
C13N C -0.1088(3) 0.8571(2) 0.28939(13) 0.0588(18) Uiso 1 1 d GU . .
H13N H -0.1327 0.8499 0.2787 0.071 Uiso 1 1 calc R . .
C14N C -0.1269(3) 0.8732(2) 0.30560(15) 0.0594(19) Uiso 1 1 d GU . .
H14N H -0.1632 0.8770 0.3060 0.071 Uiso 1 1 calc R . .
C15N C -0.0920(4) 0.8837(2) 0.32127(13) 0.0585(18) Uiso 1 1 d GU . .
H15N H -0.1043 0.8947 0.3323 0.070 Uiso 1 1 calc R . .
C16N C -0.0389(4) 0.8782(2) 0.32074(12) 0.0569(15) Uiso 1 1 d GU . .
N21N N 0.0781(3) 0.8886(2) 0.35334(14) 0.0509(13) Uani 1 1 d GU . .
N22N N 0.0492(4) 0.8785(2) 0.33533(11) 0.0516(13) Uani 1 1 d GU . .
C23N C -0.0042(3) 0.8856(2) 0.33701(14) 0.0526(14) Uiso 1 1 d GU . .
C24N C -0.0082(3) 0.9002(2) 0.35606(15) 0.0523(16) Uiso 1 1 d GU . .
H24N H -0.0394 0.9074 0.3612 0.063 Uiso 1 1 calc R . .
C25N C 0.0427(4) 0.9020(2) 0.36615(11) 0.0515(14) Uiso 1 1 d GU . .
H25N H 0.0515 0.9107 0.3792 0.062 Uiso 1 1 calc R . .
C26N C 0.1322(6) 0.8840(3) 0.3576(2) 0.0495(14) Uiso 1 1 d U . .
H26$ H 0.1503 0.9043 0.3569 0.059 Uiso 1 1 calc R . .
H26 H 0.1452 0.8702 0.3472 0.059 Uiso 1 1 calc R . .
N31N N 0.2934(3) 0.79479(17) 0.46711(9) 0.0402(14) Uani 1 1 d GU . .
C32N C 0.3350(2) 0.79807(18) 0.48173(12) 0.0405(15) Uiso 1 1 d GU . .
H32N H 0.3697 0.7985 0.4778 0.049 Uiso 1 1 calc R . .
C33N C 0.3260(3) 0.80067(19) 0.50205(11) 0.0406(17) Uiso 1 1 d GU . .
H33N H 0.3545 0.8029 0.5120 0.049 Uiso 1 1 calc R . .
C34N C 0.2752(3) 0.79999(19) 0.50773(9) 0.0404(17) Uiso 1 1 d GU . .
H34N H 0.2690 0.8018 0.5216 0.048 Uiso 1 1 calc R . .
C35N C 0.2335(3) 0.79672(19) 0.49310(13) 0.0398(16) Uiso 1 1 d GU . .
H35N H 0.1988 0.7963 0.4970 0.048 Uiso 1 1 calc R . .
C36N C 0.2426(3) 0.79411(19) 0.47279(11) 0.0398(13) Uiso 1 1 d GU . .
N41N N 0.1706(3) 0.79141(18) 0.42394(9) 0.0403(12) Uani 1 1 d GU . .
N42N N 0.2178(3) 0.79227(19) 0.43675(13) 0.0403(12) Uani 1 1 d GU . .
C43N C 0.2047(3) 0.7922(2) 0.45714(11) 0.0401(12) Uiso 1 1 d GU . .
C44N C 0.1495(3) 0.7912(2) 0.45693(11) 0.0412(15) Uiso 1 1 d GU . .
H44N H 0.1300 0.7910 0.4685 0.049 Uiso 1 1 calc R . .
C45N C 0.1284(2) 0.7908(2) 0.43641(13) 0.0405(13) Uiso 1 1 d GU . .
H45N H 0.0924 0.7901 0.4318 0.049 Uiso 1 1 calc R . .
C46N C 0.1694(6) 0.7959(3) 0.4023(2) 0.0406(13) Uiso 1 1 d U . .
H46$ H 0.2029 0.7894 0.3973 0.049 Uiso 1 1 calc R . .
H46 H 0.1410 0.7834 0.3953 0.049 Uiso 1 1 calc R . .
C51N C 0.1444(4) 0.87048(17) 0.37734(11) 0.0459(14) Uiso 1 1 d GU . .
C52N C 0.1544(4) 0.88202(15) 0.39737(14) 0.0448(16) Uiso 1 1 d GU . .
H52N H 0.1545 0.9033 0.4013 0.054 Uiso 1 1 calc R . .
C53N C 0.1644(4) 0.8562(2) 0.41051(9) 0.0431(16) Uiso 1 1 d GU . .
H53N H 0.1722 0.8571 0.4248 0.052 Uiso 1 1 calc R . .
C54N C 0.1605(4) 0.82865(15) 0.39859(12) 0.0420(13) Uiso 1 1 d GU . .
O55N O 0.1482(3) 0.83749(16) 0.37809(10) 0.0425(14) Uiso 1 1 d GU . .
N11P N 0.2997(3) 0.74010(14) 0.43944(13) 0.0423(14) Uani 1 1 d GU . .
C12P C 0.2555(3) 0.72136(19) 0.43751(13) 0.0427(15) Uiso 1 1 d GU . .
H12P H 0.2231 0.7297 0.4320 0.051 Uiso 1 1 calc R . .
C13P C 0.2586(3) 0.69042(18) 0.44367(14) 0.0429(17) Uiso 1 1 d GU . .
H13P H 0.2284 0.6776 0.4423 0.052 Uiso 1 1 calc R . .
C14P C 0.3059(4) 0.67821(14) 0.45175(14) 0.0425(17) Uiso 1 1 d GU . .
H14P H 0.3080 0.6571 0.4560 0.051 Uiso 1 1 calc R . .
C15P C 0.3501(3) 0.69694(19) 0.45368(14) 0.0420(17) Uiso 1 1 d GU . .
H15P H 0.3825 0.6886 0.4592 0.050 Uiso 1 1 calc R . .
C16P C 0.3470(3) 0.72789(18) 0.44752(14) 0.0424(14) Uiso 1 1 d GU . .
N21P N 0.4323(3) 0.79262(15) 0.44121(13) 0.0440(12) Uani 1 1 d GU . .
N22P N 0.3830(3) 0.77761(19) 0.43970(13) 0.0437(13) Uani 1 1 d GU . .
C23P C 0.3901(3) 0.74682(18) 0.44726(15) 0.0436(13) Uiso 1 1 d GU . .
C24P C 0.4439(4) 0.74280(17) 0.45344(15) 0.0442(15) Uiso 1 1 d GU . .
H24P H 0.4597 0.7244 0.4591 0.053 Uiso 1 1 calc R . .
C25P C 0.4700(3) 0.7711(2) 0.44971(15) 0.0444(14) Uiso 1 1 d GU . .
H25P H 0.5063 0.7750 0.4524 0.053 Uiso 1 1 calc R . .
C26P C 0.4384(6) 0.8228(3) 0.4334(2) 0.0440(13) Uiso 1 1 d U . .
H26$ H 0.4665 0.8338 0.4417 0.053 Uiso 1 1 calc R . .
H26 H 0.4056 0.8347 0.4343 0.053 Uiso 1 1 calc R . .
N31P N 0.5733(4) 0.9145(2) 0.34623(12) 0.0551(15) Uani 1 1 d GU . .
C32P C 0.6176(4) 0.93285(19) 0.34556(12) 0.0560(16) Uiso 1 1 d GU . .
H32P H 0.6303 0.9445 0.3571 0.067 Uiso 1 1 calc R . .
C33P C 0.6434(3) 0.9341(2) 0.32797(15) 0.0574(18) Uiso 1 1 d GU . .
H33P H 0.6737 0.9466 0.3275 0.069 Uiso 1 1 calc R . .
C34P C 0.6248(4) 0.9170(2) 0.31105(12) 0.0565(19) Uiso 1 1 d GU . .
H34P H 0.6423 0.9179 0.2990 0.068 Uiso 1 1 calc R . .
C35P C 0.5804(4) 0.8987(2) 0.31172(12) 0.0545(18) Uiso 1 1 d GU . .
H35P H 0.5677 0.8870 0.3002 0.065 Uiso 1 1 calc R . .
C36P C 0.5547(3) 0.8974(2) 0.32931(15) 0.0536(15) Uiso 1 1 d GU . .
N41P N 0.4409(3) 0.8622(2) 0.34695(12) 0.0458(13) Uani 1 1 d GU . .
N42P N 0.4852(3) 0.88199(18) 0.34896(11) 0.0464(13) Uani 1 1 d GU . .
C43P C 0.5077(3) 0.8824(2) 0.33013(14) 0.0477(13) Uiso 1 1 d GU . .
C44P C 0.4772(4) 0.8628(2) 0.31647(10) 0.0461(16) Uiso 1 1 d GU . .
H44P H 0.4834 0.8588 0.3028 0.055 Uiso 1 1 calc R . .
C45P C 0.4359(3) 0.85038(19) 0.32686(13) 0.0457(14) Uiso 1 1 d GU . .
H45P H 0.4096 0.8366 0.3213 0.055 Uiso 1 1 calc R . .
C46P C 0.4087(6) 0.8584(3) 0.3625(2) 0.0455(13) Uiso 1 1 d U . .
H46$ H 0.3756 0.8484 0.3572 0.055 Uiso 1 1 calc R . .
H46 H 0.4003 0.8790 0.3681 0.055 Uiso 1 1 calc R . .
C51P C 0.4513(4) 0.8218(2) 0.41179(10) 0.0437(14) Uiso 1 1 d GU . .
C52P C 0.4905(3) 0.8091(2) 0.40040(14) 0.0442(16) Uiso 1 1 d GU . .
H52P H 0.5184 0.7960 0.4055 0.053 Uiso 1 1 calc R . .
C53P C 0.4808(3) 0.8194(2) 0.38007(12) 0.0448(16) Uiso 1 1 d GU . .
H53P H 0.5010 0.8145 0.3692 0.054 Uiso 1 1 calc R . .
C54P C 0.4356(3) 0.8385(2) 0.37890(10) 0.0446(14) Uiso 1 1 d GU . .
O55P O 0.4173(3) 0.84001(17) 0.39851(12) 0.0440(14) Uiso 1 1 d GU . .
N11Q N 0.5576(5) 0.9523(2) 0.38679(17) 0.0923(19) Uani 1 1 d GU . .
C12Q C 0.5981(5) 0.9501(2) 0.40200(19) 0.093(2) Uiso 1 1 d GU . .
H12Q H 0.6156 0.9308 0.4045 0.112 Uiso 1 1 calc R . .
C13Q C 0.6131(4) 0.9761(3) 0.41353(17) 0.095(2) Uiso 1 1 d GU . .
H13Q H 0.6408 0.9747 0.4239 0.114 Uiso 1 1 calc R . .
C14Q C 0.5875(5) 1.0044(2) 0.40986(18) 0.095(2) Uiso 1 1 d GU . .
H14Q H 0.5977 1.0222 0.4177 0.114 Uiso 1 1 calc R . .
C15Q C 0.5469(5) 1.0065(2) 0.3947(2) 0.093(2) Uiso 1 1 d GU . .
H15Q H 0.5294 1.0258 0.3921 0.112 Uiso 1 1 calc R . .
C16Q C 0.5320(4) 0.9805(3) 0.38312(17) 0.0913(19) Uiso 1 1 d GU . .
N21Q N 0.4343(5) 0.9633(3) 0.34341(16) 0.0844(16) Uani 1 1 d GU . .
N22Q N 0.4783(4) 0.9550(2) 0.35670(19) 0.0853(16) Uani 1 1 d GU . .
C23Q C 0.4897(5) 0.9802(3) 0.37022(17) 0.0868(17) Uiso 1 1 d GU . .
C24Q C 0.4527(5) 1.0041(2) 0.36528(19) 0.0862(19) Uiso 1 1 d GU . .
H24Q H 0.4511 1.0237 0.3719 0.103 Uiso 1 1 calc R . .
C25Q C 0.4184(4) 0.9937(3) 0.34871(19) 0.0849(17) Uiso 1 1 d GU . .
H25Q H 0.3899 1.0050 0.3423 0.102 Uiso 1 1 calc R . .
C26Q C 0.4170(8) 0.9431(4) 0.3292(3) 0.0826(16) Uiso 1 1 d U . .
H26$ H 0.3794 0.9465 0.3253 0.099 Uiso 1 1 calc R . .
H26 H 0.4219 0.9215 0.3342 0.099 Uiso 1 1 calc R . .
N31Q N 0.2928(5) 0.9440(2) 0.20291(15) 0.0784(18) Uani 1 1 d GU . .
C32Q C 0.2548(4) 0.9404(2) 0.18685(17) 0.0788(19) Uiso 1 1 d GU . .
H32Q H 0.2380 0.9209 0.1846 0.095 Uiso 1 1 calc R . .
C33Q C 0.2415(4) 0.9654(3) 0.17409(15) 0.080(2) Uiso 1 1 d GU . .
H33Q H 0.2155 0.9629 0.1631 0.096 Uiso 1 1 calc R . .
C34Q C 0.2661(5) 0.9940(2) 0.17739(16) 0.081(2) Uiso 1 1 d GU . .
H34Q H 0.2570 1.0111 0.1687 0.097 Uiso 1 1 calc R . .
C35Q C 0.3040(5) 0.9976(2) 0.19345(18) 0.081(2) Uiso 1 1 d GU . .
H35Q H 0.3209 1.0172 0.1957 0.097 Uiso 1 1 calc R . .
C36Q C 0.3174(4) 0.9726(3) 0.20621(15) 0.0786(17) Uiso 1 1 d GU . .
N41Q N 0.4132(4) 0.9552(2) 0.24626(16) 0.0766(15) Uani 1 1 d GU . .
N42Q N 0.3778(5) 0.9468(2) 0.22949(17) 0.0767(16) Uani 1 1 d GU . .
C43Q C 0.3551(5) 0.9746(3) 0.22113(16) 0.0773(16) Uiso 1 1 d GU . .
C44Q C 0.3764(5) 1.00011(19) 0.23273(19) 0.0779(18) Uiso 1 1 d GU . .
H44Q H 0.3681 1.0215 0.2305 0.094 Uiso 1 1 calc R . .
C45Q C 0.4123(5) 0.9881(2) 0.24826(17) 0.0772(17) Uiso 1 1 d GU . .
H45Q H 0.4322 1.0000 0.2582 0.093 Uiso 1 1 calc R . .
C46Q C 0.4486(7) 0.9345(4) 0.2564(3) 0.0761(16) Uiso 1 1 d U . .
H46$ H 0.4815 0.9344 0.2497 0.091 Uiso 1 1 calc R . .
H46 H 0.4340 0.9131 0.2556 0.091 Uiso 1 1 calc R . .
C51Q C 0.4483(5) 0.9486(3) 0.31156(13) 0.0782(16) Uiso 1 1 d GU . .
C52Q C 0.4982(4) 0.9607(3) 0.30819(17) 0.0764(18) Uiso 1 1 d GU . .
H52Q H 0.5226 0.9695 0.3182 0.092 Uiso 1 1 calc R . .
C53Q C 0.5053(4) 0.9573(3) 0.28728(19) 0.0758(18) Uiso 1 1 d GU . .
H53Q H 0.5352 0.9634 0.2808 0.091 Uiso 1 1 calc R . .
C54Q C 0.4597(5) 0.9431(3) 0.27774(12) 0.0755(16) Uiso 1 1 d GU . .
O55Q O 0.4245(3) 0.9377(2) 0.29275(16) 0.0755(17) Uiso 1 1 d GU . .
N11R N 0.2783(4) 0.9276(2) 0.24727(12) 0.0528(15) Uani 1 1 d GU . .
C12R C 0.2419(4) 0.9515(2) 0.24528(11) 0.0535(16) Uiso 1 1 d GU . .
H12R H 0.2282 0.9581 0.2322 0.064 Uiso 1 1 calc R . .
C13R C 0.2255(3) 0.96590(19) 0.26244(15) 0.0552(18) Uiso 1 1 d GU . .
H13R H 0.2006 0.9823 0.2611 0.066 Uiso 1 1 calc R . .
C14R C 0.2455(4) 0.9563(2) 0.28158(12) 0.0552(19) Uiso 1 1 d GU . .
H14R H 0.2343 0.9661 0.2933 0.066 Uiso 1 1 calc R . .
C15R C 0.2819(4) 0.9323(2) 0.28356(11) 0.0537(18) Uiso 1 1 d GU . .
H15R H 0.2956 0.9258 0.2966 0.064 Uiso 1 1 calc R . .
C16R C 0.2983(3) 0.91799(18) 0.26641(15) 0.0525(15) Uiso 1 1 d GU . .
N21R N 0.3814(4) 0.8561(2) 0.25398(13) 0.0504(13) Uani 1 1 d GU . .
N22R N 0.3467(4) 0.8813(2) 0.24936(11) 0.0508(13) Uani 1 1 d GU . .
C23R C 0.3307(4) 0.8931(2) 0.26787(15) 0.0511(14) Uiso 1 1 d GU . .
C24R C 0.3554(4) 0.8751(2) 0.28393(10) 0.0508(16) Uiso 1 1 d GU . .
H24R H 0.3516 0.8779 0.2979 0.061 Uiso 1 1 calc R . .
C25R C 0.3868(4) 0.8522(2) 0.27534(13) 0.0505(14) Uiso 1 1 d GU . .
H25R H 0.4077 0.8370 0.2826 0.061 Uiso 1 1 calc R . .
C26R C 0.4015(6) 0.8364(3) 0.2395(2) 0.0499(14) Uiso 1 1 d U . .
H26$ H 0.4068 0.8485 0.2271 0.060 Uiso 1 1 calc R . .
H26 H 0.4357 0.8280 0.2449 0.060 Uiso 1 1 calc R . .
N31R N 0.3542(3) 0.65604(16) 0.20145(13) 0.0476(15) Uani 1 1 d GU . .
C32R C 0.3766(3) 0.6272(2) 0.20605(14) 0.0479(16) Uiso 1 1 d GU . .
H32R H 0.4132 0.6255 0.2092 0.057 Uiso 1 1 calc R . .
C33R C 0.3454(4) 0.60070(15) 0.20598(15) 0.0488(18) Uiso 1 1 d GU . .
H33R H 0.3607 0.5810 0.2091 0.059 Uiso 1 1 calc R . .
C34R C 0.2918(3) 0.60314(17) 0.20133(15) 0.0495(18) Uiso 1 1 d GU . .
H34R H 0.2705 0.5851 0.2013 0.059 Uiso 1 1 calc R . .
C35R C 0.2694(3) 0.6320(2) 0.19673(15) 0.0488(17) Uiso 1 1 d GU . .
H35R H 0.2328 0.6337 0.1935 0.059 Uiso 1 1 calc R . .
C36R C 0.3006(3) 0.65848(16) 0.19679(14) 0.0475(14) Uiso 1 1 d GU . .
N41R N 0.2883(3) 0.74119(15) 0.19020(14) 0.0461(13) Uani 1 1 d GU . .
N42R N 0.3172(3) 0.7135(2) 0.19457(14) 0.0462(13) Uani 1 1 d GU . .
C43R C 0.2816(4) 0.68810(15) 0.19356(16) 0.0464(13) Uiso 1 1 d GU . .
C44R C 0.2307(3) 0.7001(2) 0.18856(16) 0.0468(16) Uiso 1 1 d GU . .
H44R H 0.1994 0.6883 0.1869 0.056 Uiso 1 1 calc R . .
C45R C 0.2348(3) 0.73295(19) 0.18648(15) 0.0463(14) Uiso 1 1 d GU . .
H45R H 0.2068 0.7469 0.1832 0.056 Uiso 1 1 calc R . .
C46R C 0.3090(6) 0.7693(3) 0.1899(2) 0.0462(13) Uiso 1 1 d U . .
H46$ H 0.2835 0.7841 0.1832 0.055 Uiso 1 1 calc R . .
H46 H 0.3403 0.7689 0.1822 0.055 Uiso 1 1 calc R . .
C51R C 0.3672(4) 0.81158(19) 0.23444(12) 0.0481(14) Uiso 1 1 d GU . .
C52R C 0.3385(4) 0.7895(2) 0.24496(10) 0.0484(16) Uiso 1 1 d GU . .
H52R H 0.3375 0.7882 0.2592 0.058 Uiso 1 1 calc R . .
C53R C 0.3116(4) 0.7697(2) 0.23040(14) 0.0479(16) Uiso 1 1 d GU . .
H53R H 0.2894 0.7529 0.2332 0.057 Uiso 1 1 calc R . .
C54R C 0.3236(4) 0.7796(2) 0.21088(11) 0.0471(14) Uiso 1 1 d GU . .
O55R O 0.3580(3) 0.80546(18) 0.21338(11) 0.0472(14) Uiso 1 1 d GU . .
N11T N 0.0781(4) 0.89266(18) 0.28967(14) 0.0589(16) Uani 1 1 d GU . .
C12T C 0.0898(4) 0.9215(2) 0.29839(11) 0.0596(17) Uiso 1 1 d GU . .
H12T H 0.0925 0.9238 0.3127 0.071 Uiso 1 1 calc R . .
C13T C 0.0976(4) 0.94715(17) 0.28617(15) 0.0606(19) Uiso 1 1 d GU . .
H13T H 0.1056 0.9669 0.2921 0.073 Uiso 1 1 calc R . .
C14T C 0.0937(4) 0.94388(19) 0.26522(14) 0.0610(19) Uiso 1 1 d GU . .
H14T H 0.0990 0.9614 0.2569 0.073 Uiso 1 1 calc R . .
C15T C 0.0820(4) 0.9150(2) 0.25650(11) 0.0598(18) Uiso 1 1 d GU . .
H15T H 0.0793 0.9128 0.2422 0.072 Uiso 1 1 calc R . .
C16T C 0.0742(4) 0.88938(17) 0.26872(14) 0.0585(15) Uiso 1 1 d GU . .
N21T N 0.0537(4) 0.80772(17) 0.26537(14) 0.0554(13) Uani 1 1 d GU . .
N22T N 0.0614(4) 0.8359(2) 0.27642(11) 0.0560(14) Uani 1 1 d GU . .
C23T C 0.0678(4) 0.86031(16) 0.26237(15) 0.0563(14) Uiso 1 1 d GU . .
C24T C 0.0640(4) 0.8472(2) 0.24263(12) 0.0561(16) Uiso 1 1 d GU . .
H24T H 0.0668 0.8582 0.2303 0.067 Uiso 1 1 calc R . .
C25T C 0.0553(4) 0.8147(2) 0.24448(12) 0.0556(15) Uiso 1 1 d GU . .
H25T H 0.0513 0.8001 0.2336 0.067 Uiso 1 1 calc R . .
C26T C 0.0461(6) 0.7802(3) 0.2749(2) 0.0546(14) Uiso 1 1 d U . .
H26$ H 0.0296 0.7650 0.2651 0.066 Uiso 1 1 calc R . .
H26 H 0.0224 0.7834 0.2857 0.066 Uiso 1 1 calc R . .
N31T N 0.1980(3) 0.6198(2) 0.26990(14) 0.0576(16) Uani 1 1 d GU . .
C32T C 0.1995(3) 0.5973(2) 0.25486(14) 0.0582(17) Uiso 1 1 d GU . .
H32T H 0.1681 0.5908 0.2475 0.070 Uiso 1 1 calc R . .
C33T C 0.2469(4) 0.5844(2) 0.25064(13) 0.0596(18) Uiso 1 1 d GU . .
H33T H 0.2479 0.5690 0.2404 0.072 Uiso 1 1 calc R . .
C34T C 0.2928(3) 0.5939(2) 0.26144(15) 0.0597(19) Uiso 1 1 d GU . .
H34T H 0.3252 0.5851 0.2586 0.072 Uiso 1 1 calc R . .
C35T C 0.2914(3) 0.6164(2) 0.27648(14) 0.0589(18) Uiso 1 1 d GU . .
H35T H 0.3228 0.6229 0.2839 0.071 Uiso 1 1 calc R . .
C36T C 0.2440(4) 0.62933(19) 0.28071(13) 0.0575(15) Uiso 1 1 d GU . .
N41T N 0.1888(3) 0.6866(2) 0.31313(14) 0.0552(13) Uani 1 1 d GU . .
N42T N 0.1851(3) 0.6638(2) 0.29754(13) 0.0554(14) Uani 1 1 d GU . .
C43T C 0.2363(4) 0.6532(2) 0.29480(14) 0.0557(14) Uiso 1 1 d GU . .
C44T C 0.2716(3) 0.6694(2) 0.30871(16) 0.0557(16) Uiso 1 1 d GU . .
H44T H 0.3084 0.6669 0.3102 0.067 Uiso 1 1 calc R . .
C45T C 0.2422(4) 0.6900(2) 0.32004(13) 0.0555(15) Uiso 1 1 d GU . .
H45T H 0.2560 0.7037 0.3304 0.067 Uiso 1 1 calc R . .
C46T C 0.1463(6) 0.7058(3) 0.3180(2) 0.0550(14) Uiso 1 1 d U . .
H46$ H 0.1529 0.7141 0.3319 0.066 Uiso 1 1 calc R . .
H46 H 0.1136 0.6935 0.3172 0.066 Uiso 1 1 calc R . .
C51T C 0.0943(3) 0.7682(2) 0.28338(14) 0.0528(14) Uiso 1 1 d GU . .
C52T C 0.1481(4) 0.7750(2) 0.28251(15) 0.0528(16) Uiso 1 1 d GU . .
H52T H 0.1621 0.7915 0.2751 0.063 Uiso 1 1 calc R . .
C53T C 0.1773(3) 0.7527(2) 0.29459(16) 0.0534(16) Uiso 1 1 d GU . .
H53T H 0.2142 0.7517 0.2967 0.064 Uiso 1 1 calc R . .
C54T C 0.1415(4) 0.73216(19) 0.30292(14) 0.0534(14) Uiso 1 1 d GU . .
O55T O 0.0902(3) 0.74176(18) 0.29599(12) 0.0522(15) Uiso 1 1 d GU . .
N11U N 0.3039(4) 0.83880(15) 0.42885(13) 0.0473(15) Uani 1 1 d GU . .
C12U C 0.3015(4) 0.8614(2) 0.44378(10) 0.0478(16) Uiso 1 1 d GU . .
H12U H 0.3071 0.8558 0.4577 0.057 Uiso 1 1 calc R . .
C13U C 0.2908(4) 0.89216(18) 0.43840(12) 0.0499(18) Uiso 1 1 d GU . .
H13U H 0.2892 0.9076 0.4486 0.060 Uiso 1 1 calc R . .
C14U C 0.2825(4) 0.90036(15) 0.41809(14) 0.0503(18) Uiso 1 1 d GU . .
H14U H 0.2752 0.9214 0.4144 0.060 Uiso 1 1 calc R . .
C15U C 0.2849(4) 0.8778(2) 0.40316(10) 0.0490(17) Uiso 1 1 d GU . .
H15U H 0.2793 0.8834 0.3893 0.059 Uiso 1 1 calc R . .
C16U C 0.2956(4) 0.84700(18) 0.40854(12) 0.0470(14) Uiso 1 1 d GU . .
N21U N 0.3042(4) 0.77234(14) 0.38563(13) 0.0443(12) Uani 1 1 d GU . .
N22U N 0.3028(4) 0.7924(2) 0.40261(10) 0.0445(13) Uani 1 1 d GU . .
C23U C 0.2958(4) 0.82336(16) 0.39532(13) 0.0450(13) Uiso 1 1 d GU . .
C24U C 0.2929(4) 0.82242(17) 0.37383(13) 0.0454(15) Uiso 1 1 d GU . .
H24U H 0.2883 0.8398 0.3650 0.054 Uiso 1 1 calc R . .
C25U C 0.2981(4) 0.7909(2) 0.36784(10) 0.0446(14) Uiso 1 1 d GU . .
H25U H 0.2976 0.7835 0.3543 0.054 Uiso 1 1 calc R . .
C26U C 0.3108(6) 0.7407(3) 0.3875(2) 0.0439(13) Uiso 1 1 d U . .
H26$ H 0.2997 0.7306 0.3744 0.053 Uiso 1 1 calc R . .
H26 H 0.2885 0.7327 0.3978 0.053 Uiso 1 1 calc R . .
N31U N 0.5259(3) 0.5960(2) 0.37532(15) 0.0603(16) Uani 1 1 d GU . .
C32U C 0.5376(3) 0.5731(2) 0.36158(14) 0.0616(17) Uiso 1 1 d GU . .
H32U H 0.5103 0.5620 0.3542 0.074 Uiso 1 1 calc R . .
C33U C 0.5893(4) 0.5666(2) 0.35860(14) 0.0642(19) Uiso 1 1 d GU . .
H33U H 0.5974 0.5510 0.3492 0.077 Uiso 1 1 calc R . .
C34U C 0.6293(3) 0.5830(2) 0.36936(16) 0.0643(19) Uiso 1 1 d GU . .
H34U H 0.6646 0.5785 0.3673 0.077 Uiso 1 1 calc R . .
C35U C 0.6175(3) 0.6058(2) 0.38310(15) 0.0624(18) Uiso 1 1 d GU . .
H35U H 0.6449 0.6170 0.3905 0.075 Uiso 1 1 calc R . .
C36U C 0.5658(4) 0.6124(2) 0.38608(13) 0.0592(15) Uiso 1 1 d GU . .
N41U N 0.4923(3) 0.6635(2) 0.41590(14) 0.0509(13) Uani 1 1 d GU . .
N42U N 0.4976(3) 0.63996(19) 0.40117(13) 0.0515(13) Uani 1 1 d GU . .
C43U C 0.5517(4) 0.6352(2) 0.39950(14) 0.0532(14) Uiso 1 1 d GU . .
C44U C 0.5798(3) 0.6558(2) 0.41321(16) 0.0521(16) Uiso 1 1 d GU . .
H44U H 0.6167 0.6576 0.4152 0.062 Uiso 1 1 calc R . .
C45U C 0.5431(4) 0.6733(2) 0.42334(13) 0.0512(14) Uiso 1 1 d GU . .
H45U H 0.5510 0.6888 0.4333 0.061 Uiso 1 1 calc R . .
C46U C 0.4466(6) 0.6770(3) 0.4208(2) 0.0496(14) Uiso 1 1 d U . .
H46$ H 0.4518 0.6851 0.4348 0.060 Uiso 1 1 calc R . .
H46 H 0.4192 0.6608 0.4206 0.060 Uiso 1 1 calc R . .
C51U C 0.3644(3) 0.73310(19) 0.39336(14) 0.0435(14) Uiso 1 1 d GU . .
C52U C 0.4133(4) 0.74684(17) 0.39026(14) 0.0443(16) Uiso 1 1 d GU . .
H52U H 0.4185 0.7659 0.3834 0.053 Uiso 1 1 calc R . .
C53U C 0.4532(3) 0.7272(2) 0.39926(15) 0.0449(16) Uiso 1 1 d GU . .
H53U H 0.4897 0.7307 0.3994 0.054 Uiso 1 1 calc R . .
C54U C 0.4290(3) 0.70126(18) 0.40792(14) 0.0458(14) Uiso 1 1 d GU . .
O55U O 0.3741(3) 0.70493(16) 0.40427(11) 0.0432(14) Uiso 1 1 d GU . .
N11V N 0.4664(4) 0.9155(2) 0.39386(12) 0.0616(16) Uani 1 1 d GU . .
C12V C 0.4197(4) 0.9318(2) 0.39360(12) 0.0615(17) Uiso 1 1 d GU . .
H12V H 0.4049 0.9408 0.3813 0.074 Uiso 1 1 calc R . .
C13V C 0.3947(3) 0.9350(2) 0.41128(16) 0.0624(19) Uiso 1 1 d GU . .
H13V H 0.3628 0.9461 0.4111 0.075 Uiso 1 1 calc R . .
C14V C 0.4165(4) 0.9218(2) 0.42922(13) 0.0622(19) Uiso 1 1 d GU . .
H14V H 0.3994 0.9239 0.4413 0.075 Uiso 1 1 calc R . .
C15V C 0.4632(4) 0.9054(2) 0.42948(12) 0.0618(18) Uiso 1 1 d GU . .
H15V H 0.4780 0.8964 0.4417 0.074 Uiso 1 1 calc R . .
C16V C 0.4881(3) 0.9023(2) 0.41180(16) 0.0616(16) Uiso 1 1 d GU . .
N21V N 0.5984(4) 0.8633(2) 0.39550(14) 0.0627(14) Uani 1 1 d GU . .
N22V N 0.5531(4) 0.8821(2) 0.39250(13) 0.0625(14) Uani 1 1 d GU . .
C23V C 0.5313(4) 0.8850(2) 0.41138(17) 0.0625(14) Uiso 1 1 d GU . .
C24V C 0.5631(5) 0.8680(3) 0.42604(12) 0.0633(17) Uiso 1 1 d GU . .
H24V H 0.5576 0.8659 0.4400 0.076 Uiso 1 1 calc R . .
C25V C 0.6046(4) 0.8545(2) 0.41623(16) 0.0633(15) Uiso 1 1 d GU . .
H25V H 0.6317 0.8419 0.4224 0.076 Uiso 1 1 calc R . .
C26V C 0.6295(7) 0.8557(3) 0.3790(2) 0.0619(14) Uiso 1 1 d U . .
H26$ H 0.6664 0.8529 0.3841 0.074 Uiso 1 1 calc R . .
H26 H 0.6275 0.8728 0.3689 0.074 Uiso 1 1 calc R . .
N31V N 0.6659(4) 0.70187(16) 0.30105(13) 0.0529(15) Uani 1 1 d GU . .
C32V C 0.7042(3) 0.6809(2) 0.29637(14) 0.0533(16) Uiso 1 1 d GU . .
H32V H 0.7399 0.6868 0.2979 0.064 Uiso 1 1 calc R . .
C33V C 0.6903(3) 0.65122(19) 0.28943(15) 0.0538(18) Uiso 1 1 d GU . .
H33V H 0.7165 0.6369 0.2862 0.065 Uiso 1 1 calc R . .
C34V C 0.6381(4) 0.64256(16) 0.28719(14) 0.0534(18) Uiso 1 1 d GU . .
H34V H 0.6286 0.6223 0.2825 0.064 Uiso 1 1 calc R . .
C35V C 0.5998(3) 0.6636(2) 0.29187(15) 0.0529(18) Uiso 1 1 d GU . .
H35V H 0.5641 0.6576 0.2903 0.064 Uiso 1 1 calc R . .
C36V C 0.6137(3) 0.6932(2) 0.29880(14) 0.0525(15) Uiso 1 1 d GU . .
N41V N 0.5527(4) 0.76532(16) 0.31340(14) 0.0523(13) Uani 1 1 d GU . .
N42V N 0.5961(3) 0.7462(2) 0.30992(14) 0.0520(13) Uani 1 1 d GU . .
C43V C 0.5768(4) 0.71661(18) 0.30325(16) 0.0521(14) Uiso 1 1 d GU . .
C44V C 0.5215(4) 0.71745(19) 0.30261(16) 0.0521(16) Uiso 1 1 d GU . .
H44V H 0.4985 0.7008 0.2987 0.063 Uiso 1 1 calc R . .
C45V C 0.5066(3) 0.7475(2) 0.30889(15) 0.0521(15) Uiso 1 1 d GU . .
H45V H 0.4719 0.7546 0.3099 0.063 Uiso 1 1 calc R . .
C46V C 0.5563(6) 0.7957(3) 0.3190(2) 0.0528(14) Uiso 1 1 d U . .
H46$ H 0.5217 0.8058 0.3168 0.063 Uiso 1 1 calc R . .
H46 H 0.5807 0.8068 0.3107 0.063 Uiso 1 1 calc R . .
C51V C 0.6079(4) 0.82450(19) 0.36863(13) 0.0589(15) Uiso 1 1 d GU . .
C52V C 0.6046(5) 0.7926(2) 0.37415(12) 0.0575(17) Uiso 1 1 d GU . .
H52V H 0.6141 0.7841 0.3872 0.069 Uiso 1 1 calc R . .
C53V C 0.5844(5) 0.77575(15) 0.35679(16) 0.0560(17) Uiso 1 1 d GU . .
H53V H 0.5781 0.7540 0.3562 0.067 Uiso 1 1 calc R . .
C54V C 0.5753(4) 0.7972(2) 0.34054(12) 0.0548(14) Uiso 1 1 d GU . .
O55V O 0.5899(4) 0.82729(16) 0.34785(13) 0.0569(15) Uiso 1 1 d GU . .
N11W N 0.4351(3) 0.74366(17) 0.19964(14) 0.0523(15) Uani 1 1 d GU . .
C12W C 0.4476(4) 0.7602(2) 0.18269(11) 0.0532(16) Uiso 1 1 d GU . .
H12W H 0.4364 0.7528 0.1695 0.064 Uiso 1 1 calc R . .
C13W C 0.4767(4) 0.7874(2) 0.18501(12) 0.0565(18) Uiso 1 1 d GU . .
H13W H 0.4853 0.7987 0.1734 0.068 Uiso 1 1 calc R . .
C14W C 0.4932(4) 0.79818(17) 0.20429(15) 0.0544(18) Uiso 1 1 d GU . .
H14W H 0.5131 0.8168 0.2059 0.065 Uiso 1 1 calc R . .
C15W C 0.4806(4) 0.7817(2) 0.22125(11) 0.0529(18) Uiso 1 1 d GU . .
H15W H 0.4919 0.7890 0.2344 0.063 Uiso 1 1 calc R . .
C16W C 0.4515(4) 0.7544(2) 0.21892(12) 0.0517(15) Uiso 1 1 d GU . .
N21W N 0.3906(3) 0.69909(17) 0.24987(14) 0.0491(13) Uani 1 1 d GU . .
N22W N 0.4047(4) 0.7110(2) 0.23111(11) 0.0491(13) Uani 1 1 d GU . .
C23W C 0.4350(4) 0.7383(2) 0.23518(13) 0.0496(13) Uiso 1 1 d GU . .
C24W C 0.4396(4) 0.74325(19) 0.25645(14) 0.0488(16) Uiso 1 1 d GU . .
H24W H 0.4578 0.7599 0.2634 0.059 Uiso 1 1 calc R . .
C25W C 0.4122(4) 0.7190(2) 0.26553(10) 0.0490(14) Uiso 1 1 d GU . .
H25W H 0.4088 0.7165 0.2796 0.059 Uiso 1 1 calc R . .
C26W C 0.3537(6) 0.6753(3) 0.2515(2) 0.0490(14) Uiso 1 1 d U . .
H26$ H 0.3643 0.6626 0.2636 0.059 Uiso 1 1 calc R . .
H26 H 0.3540 0.6616 0.2395 0.059 Uiso 1 1 calc R . .
N31W N 0.0563(3) 0.6588(2) 0.29125(16) 0.0643(16) Uani 1 1 d GU . .
C32W C 0.0327(4) 0.65115(19) 0.30870(14) 0.0653(17) Uiso 1 1 d GU . .
H32W H 0.0483 0.6361 0.3179 0.078 Uiso 1 1 calc R . .
C33W C -0.0137(4) 0.6655(2) 0.31275(13) 0.0667(19) Uiso 1 1 d GU . .
H33W H -0.0298 0.6603 0.3247 0.080 Uiso 1 1 calc R . .
C34W C -0.0366(3) 0.6874(2) 0.29936(17) 0.0664(19) Uiso 1 1 d GU . .
H34W H -0.0683 0.6972 0.3021 0.080 Uiso 1 1 calc R . .
C35W C -0.0130(4) 0.6951(2) 0.28191(15) 0.0650(18) Uiso 1 1 d GU . .
H35W H -0.0286 0.7101 0.2728 0.078 Uiso 1 1 calc R . .
C36W C 0.0335(4) 0.6807(2) 0.27786(13) 0.0630(16) Uiso 1 1 d GU . .
N41W N 0.1232(3) 0.6825(2) 0.23959(14) 0.0543(13) Uani 1 1 d GU . .
N42W N 0.1048(4) 0.67174(18) 0.25796(13) 0.0552(14) Uani 1 1 d GU . .
C43W C 0.0583(4) 0.6882(2) 0.26109(13) 0.0569(14) Uiso 1 1 d GU . .
C44W C 0.0479(3) 0.7091(2) 0.24464(16) 0.0560(16) Uiso 1 1 d GU . .
H44W H 0.0191 0.7230 0.2428 0.067 Uiso 1 1 calc R . .
C45W C 0.0880(4) 0.7056(2) 0.23136(12) 0.0546(15) Uiso 1 1 d GU . .
H45W H 0.0907 0.7167 0.2191 0.066 Uiso 1 1 calc R . .
C46W C 0.1694(6) 0.6699(3) 0.2318(2) 0.0528(14) Uiso 1 1 d U . .
H46$ H 0.1711 0.6471 0.2341 0.063 Uiso 1 1 calc R . .
H46 H 0.1688 0.6739 0.2171 0.063 Uiso 1 1 calc R . .
C51W C 0.3012(3) 0.6861(2) 0.25297(14) 0.0492(14) Uiso 1 1 d GU . .
C52W C 0.2761(4) 0.7103(2) 0.26312(13) 0.0489(16) Uiso 1 1 d GU . .
H52W H 0.2925 0.7244 0.2727 0.059 Uiso 1 1 calc R . .
C53W C 0.2221(4) 0.7095(2) 0.25652(15) 0.0490(16) Uiso 1 1 d GU . .
H53W H 0.1961 0.7230 0.2609 0.059 Uiso 1 1 calc R . .
C54W C 0.2139(3) 0.6849(2) 0.24229(14) 0.0500(14) Uiso 1 1 d GU . .
O55W O 0.2627(3) 0.67045(16) 0.24009(11) 0.0495(14) Uiso 1 1 d GU . .
N11X N 0.0762(3) 0.6022(2) 0.26644(15) 0.0635(16) Uani 1 1 d GU . .
C12X C 0.0549(4) 0.6036(2) 0.24646(14) 0.0637(17) Uiso 1 1 d GU . .
H12X H 0.0677 0.6184 0.2374 0.076 Uiso 1 1 calc R . .
C13X C 0.0149(4) 0.5835(2) 0.23973(12) 0.0643(19) Uiso 1 1 d GU . .
H13X H 0.0003 0.5844 0.2261 0.077 Uiso 1 1 calc R . .
C14X C -0.0039(4) 0.5619(2) 0.25298(16) 0.065(2) Uiso 1 1 d GU . .
H14X H -0.0313 0.5481 0.2484 0.078 Uiso 1 1 calc R . .
C15X C 0.0174(4) 0.5605(2) 0.27295(15) 0.0646(19) Uiso 1 1 d GU . .
H15X H 0.0046 0.5458 0.2820 0.077 Uiso 1 1 calc R . .
C16X C 0.0575(4) 0.5807(2) 0.27968(11) 0.0637(16) Uiso 1 1 d GU . .
N21X N 0.1456(4) 0.5922(2) 0.32372(15) 0.0634(14) Uani 1 1 d GU . .
N22X N 0.1253(4) 0.5991(2) 0.30362(14) 0.0633(14) Uani 1 1 d GU . .
C23X C 0.0835(4) 0.5782(3) 0.29839(13) 0.0634(15) Uiso 1 1 d GU . .
C24X C 0.0780(4) 0.5584(2) 0.31526(17) 0.0638(17) Uiso 1 1 d GU . .
H24X H 0.0530 0.5422 0.3159 0.077 Uiso 1 1 calc R . .
C25X C 0.1164(4) 0.5671(2) 0.33091(13) 0.0639(15) Uiso 1 1 d GU . .
H25X H 0.1217 0.5577 0.3439 0.077 Uiso 1 1 calc R . .
C26X C 0.1933(6) 0.6038(4) 0.3322(3) 0.0631(15) Uiso 1 1 d U . .
H26$ H 0.1943 0.6022 0.3471 0.076 Uiso 1 1 calc R . .
H26 H 0.1959 0.6261 0.3287 0.076 Uiso 1 1 calc R . .
N31X N 0.4569(4) 0.5733(2) 0.40728(14) 0.0667(17) Uani 1 1 d GU . .
C32X C 0.4781(4) 0.57802(18) 0.42706(15) 0.0667(18) Uiso 1 1 d GU . .
H32X H 0.4858 0.5985 0.4318 0.080 Uiso 1 1 calc R . .
C33X C 0.4879(4) 0.5527(2) 0.43988(12) 0.0674(19) Uiso 1 1 d GU . .
H33X H 0.5024 0.5559 0.4534 0.081 Uiso 1 1 calc R . .
C34X C 0.4767(4) 0.5227(2) 0.43293(15) 0.067(2) Uiso 1 1 d GU . .
H34X H 0.4834 0.5054 0.4417 0.081 Uiso 1 1 calc R . .
C35X C 0.4555(5) 0.51802(18) 0.41315(16) 0.0677(19) Uiso 1 1 d GU . .
H35X H 0.4478 0.4975 0.4084 0.081 Uiso 1 1 calc R . .
C36X C 0.4456(4) 0.5433(2) 0.40032(12) 0.0668(16) Uiso 1 1 d GU . .
N41X N 0.3893(4) 0.5575(2) 0.34977(13) 0.0662(14) Uani 1 1 d GU . .
N42X N 0.4165(4) 0.56712(19) 0.36830(16) 0.0661(15) Uani 1 1 d GU . .
C43X C 0.4244(5) 0.5405(3) 0.38086(13) 0.0665(15) Uiso 1 1 d GU . .
C44X C 0.4022(5) 0.51439(18) 0.37011(17) 0.0676(17) Uiso 1 1 d GU . .
H44X H 0.4019 0.4936 0.3749 0.081 Uiso 1 1 calc R . .
C45X C 0.3805(4) 0.5250(2) 0.35089(15) 0.0668(16) Uiso 1 1 d GU . .
H45X H 0.3632 0.5124 0.3406 0.080 Uiso 1 1 calc R . .
C46X C 0.3786(6) 0.5788(4) 0.3333(2) 0.0656(15) Uiso 1 1 d U . .
H46$ H 0.4022 0.5744 0.3226 0.079 Uiso 1 1 calc R . .
H46 H 0.3851 0.6004 0.3382 0.079 Uiso 1 1 calc R . .
C51X C 0.2376(3) 0.5875(2) 0.32545(16) 0.0623(15) Uiso 1 1 d GU . .
C52X C 0.2424(4) 0.5641(2) 0.31061(15) 0.0624(17) Uiso 1 1 d GU . .
H52X H 0.2146 0.5549 0.3023 0.075 Uiso 1 1 calc R . .
C53X C 0.2962(4) 0.5568(2) 0.31035(15) 0.0628(17) Uiso 1 1 d GU . .
H53X H 0.3107 0.5419 0.3018 0.075 Uiso 1 1 calc R . .
C54X C 0.3246(3) 0.5757(2) 0.32502(16) 0.0636(15) Uiso 1 1 d GU . .
O55X O 0.2883(4) 0.59473(18) 0.33435(12) 0.0624(15) Uiso 1 1 d GU . .
N11Y N 0.3730(3) 0.6233(2) 0.38999(13) 0.0481(15) Uani 1 1 d GU . .
C12Y C 0.3441(4) 0.60942(17) 0.40436(12) 0.0487(16) Uiso 1 1 d GU . .
H12Y H 0.3596 0.5939 0.4132 0.058 Uiso 1 1 calc R . .
C13Y C 0.2926(3) 0.6183(2) 0.40583(12) 0.0501(18) Uiso 1 1 d GU . .
H13Y H 0.2729 0.6088 0.4156 0.060 Uiso 1 1 calc R . .
C14Y C 0.2700(3) 0.6409(2) 0.39294(14) 0.0503(18) Uiso 1 1 d GU . .
H14Y H 0.2348 0.6470 0.3940 0.060 Uiso 1 1 calc R . .
C15Y C 0.2988(4) 0.65480(18) 0.37858(13) 0.0496(17) Uiso 1 1 d GU . .
H15Y H 0.2834 0.6703 0.3698 0.060 Uiso 1 1 calc R . .
C16Y C 0.3504(3) 0.6460(2) 0.37711(12) 0.0478(14) Uiso 1 1 d GU . .
N21Y N 0.4552(3) 0.6602(2) 0.34482(13) 0.0454(13) Uani 1 1 d GU . .
N22Y N 0.4305(4) 0.64273(16) 0.35950(12) 0.0455(13) Uani 1 1 d GU . .
C23Y C 0.3819(3) 0.6571(2) 0.36227(13) 0.0457(13) Uiso 1 1 d GU . .
C24Y C 0.3766(3) 0.6834(2) 0.34929(15) 0.0457(15) Uiso 1 1 d GU . .
H24Y H 0.3478 0.6974 0.3480 0.055 Uiso 1 1 calc R . .
C25Y C 0.4218(4) 0.68534(18) 0.33850(12) 0.0459(14) Uiso 1 1 d GU . .
H25Y H 0.4286 0.7007 0.3288 0.055 Uiso 1 1 calc R . .
C26Y C 0.5035(5) 0.6521(3) 0.3391(2) 0.0451(13) Uiso 1 1 d U . .
H26$ H 0.5041 0.6556 0.3243 0.054 Uiso 1 1 calc R . .
H26 H 0.5094 0.6296 0.3417 0.054 Uiso 1 1 calc R . .
N31Y N 0.6915(4) 0.79519(16) 0.32189(13) 0.0478(15) Uani 1 1 d GU . .
C32Y C 0.6886(4) 0.8227(2) 0.31077(10) 0.0482(16) Uiso 1 1 d GU . .
H32Y H 0.6755 0.8224 0.2969 0.058 Uiso 1 1 calc R . .
C33Y C 0.7049(4) 0.85057(16) 0.31991(13) 0.0487(18) Uiso 1 1 d GU . .
H33Y H 0.7030 0.8694 0.3123 0.058 Uiso 1 1 calc R . .
C34Y C 0.7241(4) 0.85097(16) 0.34017(13) 0.0488(18) Uiso 1 1 d GU . .
H34Y H 0.7352 0.8700 0.3464 0.059 Uiso 1 1 calc R . .
C35Y C 0.7269(4) 0.8235(2) 0.35129(10) 0.0476(17) Uiso 1 1 d GU . .
H35Y H 0.7400 0.8238 0.3651 0.057 Uiso 1 1 calc R . .
C36Y C 0.7106(4) 0.79559(16) 0.34215(12) 0.0472(14) Uiso 1 1 d GU . .
N41Y N 0.7037(4) 0.71543(14) 0.35609(13) 0.0447(12) Uani 1 1 d GU . .
N42Y N 0.6955(4) 0.74100(19) 0.34260(10) 0.0447(13) Uani 1 1 d GU . .
C43Y C 0.7138(4) 0.76834(15) 0.35297(14) 0.0452(13) Uiso 1 1 d GU . .
C44Y C 0.7332(4) 0.75968(19) 0.37289(12) 0.0448(15) Uiso 1 1 d GU . .
H44Y H 0.7478 0.7734 0.3831 0.054 Uiso 1 1 calc R . .
C45Y C 0.7270(4) 0.72698(19) 0.37481(11) 0.0449(14) Uiso 1 1 d GU . .
H45Y H 0.7367 0.7149 0.3866 0.054 Uiso 1 1 calc R . .
C46Y C 0.6813(6) 0.6845(3) 0.3519(2) 0.0445(13) Uiso 1 1 d U . .
H46$ H 0.6827 0.6791 0.3374 0.053 Uiso 1 1 calc R . .
H46 H 0.7009 0.6685 0.3602 0.053 Uiso 1 1 calc R . .
C51Y C 0.5447(3) 0.6694(2) 0.34957(13) 0.0447(14) Uiso 1 1 d GU . .
C52Y C 0.5461(3) 0.6894(2) 0.36669(13) 0.0447(16) Uiso 1 1 d GU . .
H52Y H 0.5171 0.6950 0.3739 0.054 Uiso 1 1 calc R . .
C53Y C 0.5984(4) 0.69945(19) 0.37116(12) 0.0445(16) Uiso 1 1 d GU . .
H53Y H 0.6105 0.7130 0.3819 0.053 Uiso 1 1 calc R . .
C54Y C 0.6293(3) 0.6857(2) 0.35680(14) 0.0441(14) Uiso 1 1 d GU . .
O55Y O 0.5961(3) 0.66715(16) 0.34345(10) 0.0436(14) Uiso 1 1 d GU . .
N11Z N 0.7622(3) 0.7488(2) 0.30628(17) 0.0735(17) Uani 1 1 d GU . .
C12Z C 0.8013(4) 0.7417(2) 0.32138(14) 0.0743(18) Uiso 1 1 d GU . .
H12Z H 0.7933 0.7299 0.3329 0.089 Uiso 1 1 calc R . .
C13Z C 0.8520(4) 0.7519(3) 0.31970(15) 0.076(2) Uiso 1 1 d GU . .
H13Z H 0.8787 0.7471 0.3300 0.092 Uiso 1 1 calc R . .
C14Z C 0.8636(3) 0.7692(2) 0.30291(18) 0.077(2) Uiso 1 1 d GU . .
H14Z H 0.8983 0.7761 0.3018 0.092 Uiso 1 1 calc R . .
C15Z C 0.8245(5) 0.7762(2) 0.28781(14) 0.0755(19) Uiso 1 1 d GU . .
H15Z H 0.8325 0.7880 0.2763 0.091 Uiso 1 1 calc R . .
C16Z C 0.7738(4) 0.7660(2) 0.28949(14) 0.0729(16) Uiso 1 1 d GU . .
N21Z N 0.6508(3) 0.7718(2) 0.26052(16) 0.0662(14) Uani 1 1 d GU . .
N22Z N 0.6834(4) 0.7632(2) 0.27801(13) 0.0674(15) Uani 1 1 d GU . .
C23Z C 0.7358(4) 0.7698(3) 0.27422(16) 0.0689(15) Uiso 1 1 d GU . .
C24Z C 0.7355(4) 0.7823(3) 0.25439(17) 0.0680(17) Uiso 1 1 d GU . .
H24Z H 0.7653 0.7888 0.2479 0.082 Uiso 1 1 calc R . .
C25Z C 0.6830(4) 0.7836(2) 0.24592(12) 0.0670(16) Uiso 1 1 d GU . .
H25Z H 0.6714 0.7910 0.2328 0.080 Uiso 1 1 calc R . .
C26Z C 0.6000(6) 0.7590(3) 0.2567(3) 0.0642(15) Uiso 1 1 d U . .
H26$ H 0.5811 0.7612 0.2691 0.077 Uiso 1 1 calc R . .
H26 H 0.5807 0.7710 0.2457 0.077 Uiso 1 1 calc R . .
N31Z N 0.4024(4) 0.6926(2) 0.16767(10) 0.0542(16) Uani 1 1 d GU . .
C32Z C 0.3691(3) 0.7051(2) 0.15212(14) 0.0545(16) Uiso 1 1 d GU . .
H32Z H 0.3398 0.7171 0.1552 0.065 Uiso 1 1 calc R . .
C33Z C 0.3787(4) 0.7001(2) 0.13206(12) 0.0550(18) Uiso 1 1 d GU . .
H33Z H 0.3560 0.7086 0.1214 0.066 Uiso 1 1 calc R . .
C34Z C 0.4216(4) 0.6825(2) 0.12754(11) 0.0546(19) Uiso 1 1 d GU . .
H34Z H 0.4282 0.6791 0.1138 0.065 Uiso 1 1 calc R . .
C35Z C 0.4549(3) 0.6700(2) 0.14309(15) 0.0548(18) Uiso 1 1 d GU . .
H35Z H 0.4842 0.6580 0.1400 0.066 Uiso 1 1 calc R . .
C36Z C 0.4453(3) 0.6750(2) 0.16315(13) 0.0544(15) Uiso 1 1 d GU . .
N41Z N 0.5079(4) 0.6586(2) 0.21258(10) 0.0552(13) Uani 1 1 d GU . .
N42Z N 0.4718(3) 0.67431(19) 0.19873(15) 0.0550(14) Uani 1 1 d GU . .
C43Z C 0.4803(4) 0.6642(2) 0.17888(12) 0.0550(14) Uiso 1 1 d GU . .
C44Z C 0.5217(4) 0.6422(2) 0.18047(13) 0.0557(16) Uiso 1 1 d GU . .
H44Z H 0.5356 0.6317 0.1695 0.067 Uiso 1 1 calc R . .
C45Z C 0.5388(3) 0.6388(2) 0.20130(15) 0.0556(15) Uiso 1 1 d GU . .
H45Z H 0.5661 0.6255 0.2067 0.067 Uiso 1 1 calc R . .
C46Z C 0.5131(6) 0.6634(3) 0.2340(2) 0.0551(14) Uiso 1 1 d U . .
H46$ H 0.5175 0.6432 0.2410 0.066 Uiso 1 1 calc R . .
H46 H 0.4811 0.6734 0.2382 0.066 Uiso 1 1 calc R . .
C51Z C 0.6009(4) 0.72868(17) 0.25144(16) 0.0588(15) Uiso 1 1 d GU . .
C52Z C 0.6398(3) 0.7062(2) 0.24811(17) 0.0574(17) Uiso 1 1 d GU . .
H52Z H 0.6764 0.7091 0.2503 0.069 Uiso 1 1 calc R . .
C53Z C 0.6142(4) 0.67854(19) 0.24088(16) 0.0567(17) Uiso 1 1 d GU . .
H53Z H 0.6307 0.6597 0.2374 0.068 Uiso 1 1 calc R . .
C54Z C 0.5596(3) 0.68395(18) 0.23975(15) 0.0553(14) Uiso 1 1 d GU . .
O55Z O 0.5514(3) 0.71493(19) 0.24627(13) 0.0554(15) Uiso 1 1 d GU . .
Cl1A Cl 0.11857(18) 0.26724(10) 0.43203(7) 0.0636(12) Uiso 1 1 d D . .
O11A O 0.1255(4) 0.2970(2) 0.44067(15) 0.071(3) Uiso 1 1 d D . .
O12A O 0.0858(3) 0.26978(19) 0.41342(12) 0.045(3) Uiso 1 1 d D . .
O13A O 0.0895(5) 0.2479(3) 0.44583(17) 0.110(5) Uiso 1 1 d D . .
O14A O 0.1634(5) 0.2503(3) 0.4286(2) 0.182(8) Uiso 1 1 d D . .
Cl1B Cl 0.34330(17) 0.76816(10) 0.31338(6) 0.0611(12) Uiso 1 1 d D . .
O11B O 0.3105(4) 0.7704(2) 0.29455(13) 0.062(3) Uiso 1 1 d D . .
O12B O 0.3500(4) 0.7972(2) 0.32248(16) 0.086(4) Uiso 1 1 d D . .
O13B O 0.3864(5) 0.7497(3) 0.31136(19) 0.128(5) Uiso 1 1 d D . .
O14B O 0.3107(4) 0.7496(2) 0.32739(16) 0.098(4) Uiso 1 1 d D . .
Cl1C Cl 0.32017(15) 0.33509(8) 0.38630(6) 0.0431(10) Uiso 1 1 d D . .
O11C O 0.3275(4) 0.3304(2) 0.36523(12) 0.057(3) Uiso 1 1 d D . .
O12C O 0.3699(3) 0.3346(2) 0.39789(14) 0.064(3) Uiso 1 1 d D . .
O13C O 0.2889(4) 0.3094(2) 0.39334(14) 0.060(3) Uiso 1 1 d D . .
O14C O 0.2943(4) 0.3636(2) 0.38916(14) 0.065(3) Uiso 1 1 d D . .
Cl1D Cl 0.06557(16) 0.41017(9) 0.46204(6) 0.0507(11) Uiso 1 1 d D . .
O11D O 0.0937(4) 0.3891(2) 0.45009(13) 0.056(3) Uiso 1 1 d D . .
O12D O 0.0220(4) 0.3935(2) 0.46844(16) 0.086(4) Uiso 1 1 d D . .
O13D O 0.0979(4) 0.4209(2) 0.47930(13) 0.056(3) Uiso 1 1 d D . .
O14D O 0.0483(5) 0.4363(2) 0.44975(17) 0.105(5) Uiso 1 1 d D . .
Cl1E Cl 0.29253(16) 0.90535(9) 0.34352(6) 0.0488(11) Uiso 1 1 d D . .
O11E O 0.3174(3) 0.88272(18) 0.33201(12) 0.045(3) Uiso 1 1 d D . .
O12E O 0.3276(4) 0.9161(2) 0.36024(14) 0.068(3) Uiso 1 1 d D . .
O13E O 0.2476(4) 0.8915(2) 0.35156(15) 0.072(3) Uiso 1 1 d D . .
O14E O 0.2756(4) 0.9317(2) 0.33088(14) 0.073(3) Uiso 1 1 d D . .
Cl1F Cl 0.17636(15) 0.71379(8) 0.37709(5) 0.0419(10) Uiso 1 1 d D . .
O11F O 0.1212(3) 0.7197(2) 0.37732(15) 0.067(3) Uiso 1 1 d D . .
O12F O 0.1848(4) 0.68543(19) 0.36718(14) 0.064(3) Uiso 1 1 d D . .
O13F O 0.1990(4) 0.7123(2) 0.39755(12) 0.054(3) Uiso 1 1 d D . .
O14F O 0.1989(4) 0.73870(19) 0.36663(13) 0.053(3) Uiso 1 1 d D . .
Cl1G Cl 0.10816(15) 0.62290(8) 0.19222(6) 0.0462(10) Uiso 1 1 d D . .
O11G O 0.1427(4) 0.6036(2) 0.20505(14) 0.062(3) Uiso 1 1 d D . .
O12G O 0.0743(4) 0.6402(2) 0.20471(13) 0.060(3) Uiso 1 1 d D . .
O13G O 0.0779(4) 0.6043(2) 0.17766(13) 0.058(3) Uiso 1 1 d D . .
O14G O 0.1384(4) 0.6451(2) 0.18157(14) 0.070(3) Uiso 1 1 d D . .
Cl1H Cl 0.46044(15) 0.33582(8) 0.23373(6) 0.0471(10) Uiso 1 1 d D . .
O11H O 0.4467(4) 0.3309(2) 0.25448(13) 0.066(3) Uiso 1 1 d D . .
O12H O 0.4126(3) 0.33524(19) 0.22073(13) 0.050(3) Uiso 1 1 d D . .
O13H O 0.4862(3) 0.36504(18) 0.23260(13) 0.054(3) Uiso 1 1 d D . .
O14H O 0.4933(3) 0.31094(18) 0.22795(13) 0.044(3) Uiso 1 1 d D . .
Cl1I Cl 0.08259(16) 0.27740(9) 0.25403(6) 0.0486(11) Uiso 1 1 d D . .
O11I O 0.0465(4) 0.2665(3) 0.26724(17) 0.102(4) Uiso 1 1 d D . .
O12I O 0.0792(7) 0.2579(4) 0.2367(2) 0.228(10) Uiso 1 1 d D . .
O13I O 0.1345(3) 0.2759(2) 0.26341(14) 0.055(3) Uiso 1 1 d D . .
O14I O 0.0727(6) 0.3083(3) 0.2483(2) 0.170(7) Uiso 1 1 d D . .
Cl1K Cl 0.46311(15) 0.63715(8) 0.47289(6) 0.0477(10) Uiso 1 1 d D . .
O11K O 0.4161(4) 0.6316(2) 0.46052(15) 0.072(3) Uiso 1 1 d D . .
O12K O 0.5048(4) 0.6213(2) 0.46444(17) 0.099(4) Uiso 1 1 d D . .
O13K O 0.4599(4) 0.6246(2) 0.49296(14) 0.075(3) Uiso 1 1 d D . .
O14K O 0.4740(4) 0.6695(2) 0.47474(15) 0.074(3) Uiso 1 1 d D . .
Cl1L Cl 0.23830(15) 0.36390(8) 0.60285(6) 0.0469(10) Uiso 1 1 d D . .
O11L O 0.2209(4) 0.3335(2) 0.60728(16) 0.086(4) Uiso 1 1 d D . .
O12L O 0.2815(4) 0.3613(2) 0.59036(15) 0.079(4) Uiso 1 1 d D . .
O13L O 0.1974(4) 0.3807(2) 0.59185(16) 0.086(4) Uiso 1 1 d D . .
O14L O 0.2558(4) 0.3801(2) 0.62114(14) 0.069(3) Uiso 1 1 d D . .
Cl1M Cl 0.23994(15) 0.14147(8) 0.59186(6) 0.0478(10) Uiso 1 1 d D . .
O11M O 0.1937(3) 0.13532(19) 0.57903(13) 0.048(3) Uiso 1 1 d D . .
O12M O 0.2846(4) 0.1295(2) 0.58258(15) 0.080(4) Uiso 1 1 d D . .
O13M O 0.2369(4) 0.1268(2) 0.61137(13) 0.063(3) Uiso 1 1 d D . .
O14M O 0.2464(4) 0.17450(19) 0.59461(15) 0.067(3) Uiso 1 1 d D . .
Cl1N Cl 0.04542(15) 0.78747(8) 0.50430(5) 0.0429(10) Uiso 1 1 d D . .
O11N O 0.0992(3) 0.77909(19) 0.50327(13) 0.044(3) Uiso 1 1 d D . .
O12N O 0.0420(4) 0.8180(2) 0.51269(15) 0.074(3) Uiso 1 1 d D . .
O13N O 0.0197(4) 0.7874(2) 0.48397(13) 0.065(3) Uiso 1 1 d D . .
O14N O 0.0206(3) 0.76551(19) 0.51650(13) 0.051(3) Uiso 1 1 d D . .
Cl1P Cl 0.3863(2) 0.25121(11) 0.56134(8) 0.0807(14) Uiso 1 1 d D . .
O11P O 0.4035(6) 0.2375(4) 0.5443(2) 0.193(8) Uiso 1 1 d D . .
O12P O 0.3485(5) 0.2315(3) 0.5697(2) 0.144(6) Uiso 1 1 d D . .
O13P O 0.4292(5) 0.2534(3) 0.57736(18) 0.107(5) Uiso 1 1 d D . .
O14P O 0.3660(6) 0.2811(3) 0.5577(2) 0.154(6) Uiso 1 1 d D . .
Cl1Q Cl 0.44234(18) 0.62734(10) 0.28781(7) 0.0678(13) Uiso 1 1 d D . .
O11Q O 0.4749(6) 0.6071(3) 0.3003(2) 0.162(7) Uiso 1 1 d D . .
O12Q O 0.4033(5) 0.6411(3) 0.2998(2) 0.140(6) Uiso 1 1 d D . .
O13Q O 0.4718(5) 0.6526(3) 0.2803(2) 0.133(6) Uiso 1 1 d D . .
O14Q O 0.4165(5) 0.6106(3) 0.27090(18) 0.124(5) Uiso 1 1 d D . .
Cl1R Cl 0.2207(2) 0.12289(11) 0.40988(7) 0.0785(15) Uiso 1 1 d D . .
O11R O 0.1990(5) 0.1090(3) 0.39179(17) 0.113(5) Uiso 1 1 d D . .
O12R O 0.2390(5) 0.1529(2) 0.40613(18) 0.101(4) Uiso 1 1 d D . .
O13R O 0.1776(5) 0.1280(4) 0.4229(2) 0.172(7) Uiso 1 1 d D . .
O14R O 0.2571(6) 0.1042(3) 0.4209(2) 0.201(9) Uiso 1 1 d D . .
Cl1T Cl 0.1349(2) 0.03403(13) 0.28469(9) 0.1077(19) Uiso 1 1 d D . .
O11T O 0.1307(6) 0.0177(3) 0.26493(19) 0.175(7) Uiso 1 1 d D . .
O12T O 0.1692(5) 0.0612(3) 0.2830(2) 0.121(5) Uiso 1 1 d D . .
O13T O 0.0828(5) 0.0444(3) 0.2890(2) 0.140(6) Uiso 1 1 d D . .
O14T O 0.1569(5) 0.0126(3) 0.30021(19) 0.127(5) Uiso 1 1 d D . .
Cl1U Cl 0.10667(16) 0.92324(9) 0.19161(6) 0.0529(11) Uiso 1 1 d D . .
O11U O 0.1397(4) 0.9408(2) 0.20584(15) 0.073(3) Uiso 1 1 d D . .
O12U O 0.0701(4) 0.9055(2) 0.20310(14) 0.069(3) Uiso 1 1 d D . .
O13U O 0.1369(4) 0.9014(2) 0.18066(14) 0.071(3) Uiso 1 1 d D . .
O14U O 0.0767(4) 0.9431(2) 0.17762(14) 0.067(3) Uiso 1 1 d D . .
Cl1V Cl 0.29982(15) 0.77909(8) 0.13413(5) 0.0423(10) Uiso 1 1 d D . .
O11V O 0.2940(4) 0.7779(2) 0.11213(13) 0.065(3) Uiso 1 1 d D . .
O12V O 0.2738(4) 0.7547(2) 0.14288(15) 0.077(4) Uiso 1 1 d D . .
O13V O 0.3546(3) 0.77883(18) 0.14097(12) 0.037(2) Uiso 1 1 d D . .
O14V O 0.2786(4) 0.8086(2) 0.14002(15) 0.073(3) Uiso 1 1 d D . .
Cl1W Cl 0.53702(16) 0.13856(9) 0.51638(6) 0.0542(11) Uiso 1 1 d D . .
O11W O 0.5550(5) 0.1680(3) 0.5104(2) 0.137(6) Uiso 1 1 d D . .
O12W O 0.5781(4) 0.1239(3) 0.52858(18) 0.108(5) Uiso 1 1 d D . .
O13W O 0.4925(4) 0.1435(3) 0.52835(18) 0.120(5) Uiso 1 1 d D . .
O14W O 0.5205(5) 0.1204(3) 0.49933(18) 0.125(5) Uiso 1 1 d D . .
Cl1X Cl 0.61368(18) 0.16051(10) 0.44099(7) 0.0642(12) Uiso 1 1 d D . .
O11X O 0.6046(4) 0.1760(2) 0.42138(13) 0.060(3) Uiso 1 1 d D . .
O12X O 0.5691(4) 0.1669(2) 0.45293(16) 0.093(4) Uiso 1 1 d D . .
O13X O 0.6209(4) 0.1282(2) 0.43852(17) 0.090(4) Uiso 1 1 d D . .
O14X O 0.6593(4) 0.1748(2) 0.45218(15) 0.068(3) Uiso 1 1 d D . .
Cl1Y Cl 0.1078(2) 0.77549(14) 0.19418(9) 0.113(2) Uiso 1 1 d D . .
O11Y O 0.0615(4) 0.7845(3) 0.20281(18) 0.101(4) Uiso 1 1 d D . .
O12Y O 0.1487(6) 0.7790(3) 0.2120(2) 0.168(7) Uiso 1 1 d D . .
O13Y O 0.1071(4) 0.7432(2) 0.19040(17) 0.090(4) Uiso 1 1 d D . .
O14Y O 0.1219(6) 0.7932(3) 0.1788(2) 0.182(8) Uiso 1 1 d D . .
Cl1Z Cl 0.8416(3) 0.66790(17) 0.32554(11) 0.148(3) Uiso 1 1 d D . .
O11Z O 0.7928(5) 0.6756(4) 0.3351(2) 0.172(7) Uiso 1 1 d D . .
O12Z O 0.8316(5) 0.6703(3) 0.30369(16) 0.095(4) Uiso 1 1 d D . .
O13Z O 0.8799(5) 0.6905(3) 0.3324(2) 0.145(6) Uiso 1 1 d D . .
O14Z O 0.8561(7) 0.6368(3) 0.3313(3) 0.206(9) Uiso 1 1 d D . .
C11S C 0.1338(8) 0.3389(4) 0.1297(3) 0.088(4) Uiso 1 1 d U . .
H11A H 0.1665 0.3496 0.1340 0.132 Uiso 1 1 calc R . .
H11B H 0.1042 0.3517 0.1331 0.132 Uiso 1 1 calc R . .
H11C H 0.1317 0.3354 0.1151 0.132 Uiso 1 1 calc R . .
N12S N 0.1324(7) 0.3104(4) 0.1396(2) 0.087(3) Uiso 1 1 d U . .
O13S O 0.1000(5) 0.3145(3) 0.1537(2) 0.089(3) Uiso 1 1 d U . .
O14S O 0.1520(5) 0.2864(3) 0.13642(19) 0.086(3) Uiso 1 1 d U . .
C21S C 0.2069(6) 0.6775(3) 0.5008(2) 0.059(3) Uiso 1 1 d U . .
H21A H 0.2071 0.6609 0.4906 0.059 Uiso 1 1 calc R . .
H21B H 0.1716 0.6796 0.5052 0.059 Uiso 1 1 calc R . .
H21C H 0.2313 0.6721 0.5125 0.059 Uiso 1 1 calc R . .
N22S N 0.2233(6) 0.7079(3) 0.49174(19) 0.057(2) Uiso 1 1 d U . .
O23S O 0.2678(4) 0.7157(2) 0.49383(15) 0.059(2) Uiso 1 1 d U . .
O24S O 0.1878(4) 0.7240(2) 0.48344(15) 0.058(2) Uiso 1 1 d U . .
C31S C 0.8593(8) 0.1391(4) 0.5007(3) 0.088(4) Uiso 1 1 d U . .
H31A H 0.8274 0.1445 0.5071 0.131 Uiso 1 1 calc R . .
H31B H 0.8893 0.1491 0.5082 0.131 Uiso 1 1 calc R . .
H31C H 0.8640 0.1164 0.5011 0.131 Uiso 1 1 calc R . .
N32S N 0.8543(7) 0.1515(4) 0.4765(2) 0.089(3) Uiso 1 1 d U . .
O33S O 0.8810(5) 0.1345(3) 0.4653(2) 0.095(3) Uiso 1 1 d U . .
O34S O 0.8303(5) 0.1741(3) 0.47142(18) 0.081(3) Uiso 1 1 d U . .
C41S C 0.0166(6) 0.8255(3) 0.3832(2) 0.063(3) Uiso 1 1 d U . .
H41A H 0.0294 0.8232 0.3698 0.094 Uiso 1 1 calc R . .
H41B H 0.0437 0.8352 0.3925 0.094 Uiso 1 1 calc R . .
H41C H -0.0146 0.8387 0.3822 0.094 Uiso 1 1 calc R . .
N42S N 0.0044(6) 0.7965(3) 0.3906(2) 0.059(2) Uiso 1 1 d U . .
O43S O -0.0420(4) 0.7861(2) 0.38799(16) 0.063(2) Uiso 1 1 d U . .
O44S O 0.0382(4) 0.7801(2) 0.39873(15) 0.056(2) Uiso 1 1 d U . .
C51S C 0.3661(8) 0.5635(4) 0.4634(3) 0.101(4) Uiso 1 1 d U . .
H51A H 0.3510 0.5828 0.4576 0.152 Uiso 1 1 calc R . .
H51B H 0.4042 0.5655 0.4652 0.152 Uiso 1 1 calc R . .
H51C H 0.3527 0.5598 0.4766 0.152 Uiso 1 1 calc R . .
N52S N 0.3519(7) 0.5375(4) 0.4500(3) 0.096(3) Uiso 1 1 d U . .
O53S O 0.3462(5) 0.5120(3) 0.4575(2) 0.094(3) Uiso 1 1 d U . .
O54S O 0.3478(5) 0.5431(3) 0.4317(2) 0.096(3) Uiso 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12

Zn1 0.0292(11) 0.0641(12) 0.0457(12) 0.0069(10) -0.0057(9) -0.0062(10)
Zn2 0.0223(10) 0.0584(12) 0.0413(11) 0.0035(9) 0.0043(8) 0.0041(9)
Zn3 0.0142(9) 0.0555(11) 0.0326(11) 0.0012(8) 0.0059(8) -0.0014(9)
Zn4 0.0218(10) 0.0541(11) 0.0446(12) 0.0007(9) 0.0100(8) -0.0059(9)
Zn5 0.0167(10) 0.0570(12) 0.0439(12) -0.0055(9) 0.0060(8) -0.0003(9)
Zn6 0.0254(11) 0.0560(12) 0.0471(12) 0.0063(9) 0.0088(9) -0.0029(9)
Zn7 0.0301(11) 0.0459(11) 0.0376(11) -0.0002(8) 0.0063(8) -0.0085(9)
Zn8 0.0145(10) 0.0607(12) 0.0367(11) -0.0012(9) -0.0022(8) -0.0022(9)
N11A 0.0542(18) 0.0547(18) 0.0545(18) 0.0002(11) 0.0046(11) 0.0000(11)
N21A 0.0495(15) 0.0497(15) 0.0494(15) 0.0000(9) 0.0042(10) 0.0000(9)
N22A 0.0498(16) 0.0500(16) 0.0497(16) -0.0002(11) 0.0043(12) -0.0001(12)
N31A 0.0535(18) 0.0538(18) 0.0541(18) 0.0002(11) 0.0045(11) 0.0000(11)
N41A 0.0492(15) 0.0500(15) 0.0495(15) 0.0005(9) 0.0040(10) 0.0000(9)
N42A 0.0496(16) 0.0506(16) 0.0502(16) 0.0005(11) 0.0039(12) 0.0000(12)
N11B 0.0516(17) 0.0522(17) 0.0519(17) 0.0002(11) 0.0042(11) -0.0002(11)
N21B 0.0481(15) 0.0487(15) 0.0485(15) -0.0001(9) 0.0042(9) 0.0003(9)
N22B 0.0487(16) 0.0496(16) 0.0489(16) 0.0000(11) 0.0043(11) 0.0004(12)
N31B 0.0406(16) 0.0407(16) 0.0409(16) 0.0000(11) 0.0038(11) -0.0001(11)
N41B 0.0415(14) 0.0419(14) 0.0418(14) -0.0001(9) 0.0035(9) -0.0001(9)
N42B 0.0412(15) 0.0416(16) 0.0415(16) -0.0003(11) 0.0034(11) 0.0000(11)
N11C 0.0560(18) 0.0566(18) 0.0563(18) -0.0004(11) 0.0047(11) 0.0000(11)
N21C 0.0541(15) 0.0549(15) 0.0546(15) 0.0001(9) 0.0047(10) -0.0004(9)
N22C 0.0535(17) 0.0546(17) 0.0545(16) 0.0001(11) 0.0044(12) -0.0006(12)
N31C 0.0635(18) 0.0638(18) 0.0637(18) -0.0002(11) 0.0057(11) 0.0001(11)
N41C 0.0570(16) 0.0570(16) 0.0571(16) -0.0003(9) 0.0051(10) -0.0002(9)
N42C 0.0571(17) 0.0572(17) 0.0572(17) -0.0005(11) 0.0052(12) -0.0003(12)
N11D 0.0553(18) 0.0556(18) 0.0556(18) 0.0004(11) 0.0045(11) 0.0002(11)
N21D 0.0561(16) 0.0564(16) 0.0563(15) -0.0002(9) 0.0046(9) 0.0001(9)
N22D 0.0558(17) 0.0562(17) 0.0563(17) -0.0005(11) 0.0048(11) 0.0002(12)
N31D 0.0719(19) 0.0718(19) 0.0720(19) -0.0002(11) 0.0059(11) -0.0002(11)
N41D 0.0670(16) 0.0675(16) 0.0675(16) 0.0002(9) 0.0059(10) 0.0001(9)
N42D 0.0680(18) 0.0685(18) 0.0682(17) 0.0002(11) 0.0056(12) 0.0003(12)
N11E 0.0484(17) 0.0491(17) 0.0487(17) 0.0001(11) 0.0041(11) -0.0003(11)
N21E 0.0447(15) 0.0454(15) 0.0448(15) -0.0002(9) 0.0036(9) -0.0001(9)
N22E 0.0450(16) 0.0457(16) 0.0452(16) 0.0000(11) 0.0037(11) -0.0003(11)
N31E 0.0440(17) 0.0440(17) 0.0440(17) -0.0002(11) 0.0037(11) 0.0000(11)
N41E 0.0462(15) 0.0469(15) 0.0462(15) -0.0001(9) 0.0043(9) 0.0002(9)
N42E 0.0456(16) 0.0464(16) 0.0460(16) 0.0000(11) 0.0044(11) 0.0004(11)
N11F 0.0436(17) 0.0442(17) 0.0439(17) -0.0001(11) 0.0039(11) -0.0002(11)
N21F 0.0442(14) 0.0448(15) 0.0446(15) 0.0001(9) 0.0039(9) 0.0001(9)
N22F 0.0438(15) 0.0443(16) 0.0437(16) 0.0000(11) 0.0038(12) 0.0001(11)
N31F 0.0536(18) 0.0537(17) 0.0537(18) 0.0003(11) 0.0048(11) 0.0001(11)
N41F 0.0514(15) 0.0520(15) 0.0515(15) 0.0004(9) 0.0040(10) -0.0001(9)
N42F 0.0515(16) 0.0524(16) 0.0519(16) 0.0007(12) 0.0039(12) -0.0003(11)
N11G 0.0376(16) 0.0376(16) 0.0372(16) -0.0002(11) 0.0032(11) 0.0000(11)
N21G 0.0358(14) 0.0358(14) 0.0359(14) -0.0004(9) 0.0029(9) -0.0001(9)
N22G 0.0358(15) 0.0359(15) 0.0359(15) -0.0008(11) 0.0033(12) -0.0001(11)
N31G 0.0450(17) 0.0449(17) 0.0452(17) 0.0002(11) 0.0038(11) -0.0004(11)
N41G 0.0388(14) 0.0391(14) 0.0392(14) 0.0000(9) 0.0030(9) 0.0001(9)
N42G 0.0391(15) 0.0394(15) 0.0396(16) 0.0002(11) 0.0030(12) -0.0002(11)
N11H 0.0492(17) 0.0492(17) 0.0495(17) 0.0002(11) 0.0044(11) 0.0002(11)
N21H 0.0479(15) 0.0485(15) 0.0480(15) -0.0001(9) 0.0043(9) -0.0003(9)
N22H 0.0478(16) 0.0485(16) 0.0479(16) -0.0002(11) 0.0042(11) -0.0005(11)
N31H 0.0424(17) 0.0427(17) 0.0428(17) -0.0002(11) 0.0035(11) 0.0003(11)
N41H 0.0450(15) 0.0453(14) 0.0449(14) 0.0003(9) 0.0038(9) 0.0001(9)
N42H 0.0446(16) 0.0449(16) 0.0442(16) 0.0002(11) 0.0039(12) 0.0002(12)
O55H 0.0471(15) 0.0482(15) 0.0476(15) 0.0458(10) 0.0475(10) 0.0465(10)
N11I 0.0454(17) 0.0459(17) 0.0455(17) -0.0002(11) 0.0038(11) -0.0004(11)
N21I 0.0457(15) 0.0458(15) 0.0456(15) 0.0001(9) 0.0039(9) 0.0000(9)
N22I 0.0458(16) 0.0462(16) 0.0458(16) 0.0000(11) 0.0038(12) 0.0002(11)
N31I 0.0535(18) 0.0538(18) 0.0536(18) 0.0000(11) 0.0045(11) 0.0004(11)
N41I 0.0494(15) 0.0497(15) 0.0496(15) -0.0002(9) 0.0042(9) -0.0005(9)
N42I 0.0495(16) 0.0501(16) 0.0499(16) -0.0002(11) 0.0042(12) -0.0004(11)
N11J 0.0604(18) 0.0606(18) 0.0604(18) 0.0005(11) 0.0053(11) 0.0002(11)
N21J 0.0577(16) 0.0578(16) 0.0577(16) -0.0001(9) 0.0052(9) -0.0002(9)
N22J 0.0577(17) 0.0580(17) 0.0580(17) -0.0001(12) 0.0052(11) -0.0001(12)
N31J 0.0623(18) 0.0622(18) 0.0624(18) 0.0002(11) 0.0057(11) -0.0003(11)
N41J 0.0614(16) 0.0611(16) 0.0612(16) -0.0003(9) 0.0057(9) 0.0002(9)
N42J 0.0615(17) 0.0612(17) 0.0611(17) -0.0002(12) 0.0057(11) -0.0001(12)
N11K 0.0426(17) 0.0429(17) 0.0426(17) -0.0002(11) 0.0033(11) 0.0001(11)
N21K 0.0422(14) 0.0425(14) 0.0423(14) 0.0001(9) 0.0035(9) 0.0003(9)
N22K 0.0420(15) 0.0420(16) 0.0422(16) 0.0006(11) 0.0032(12) 0.0001(11)
N31K 0.0469(17) 0.0468(17) 0.0469(17) 0.0001(11) 0.0040(11) 0.0004(11)
N41K 0.0424(15) 0.0429(15) 0.0424(15) 0.0003(9) 0.0039(9) 0.0005(9)
N42K 0.0430(16) 0.0435(16) 0.0427(16) 0.0001(11) 0.0042(11) 0.0007(11)
N11L 0.0444(17) 0.0444(17) 0.0443(17) -0.0001(11) 0.0037(11) -0.0001(11)
N21L 0.0424(15) 0.0427(15) 0.0428(15) -0.0003(9) 0.0036(9) -0.0002(9)
N22L 0.0423(16) 0.0429(16) 0.0428(16) -0.0003(11) 0.0037(11) -0.0002(11)
N31L 0.0463(17) 0.0468(17) 0.0468(17) 0.0000(11) 0.0037(11) -0.0004(11)
N41L 0.0451(15) 0.0456(15) 0.0452(15) -0.0002(9) 0.0039(9) -0.0002(9)
N42L 0.0453(16) 0.0459(16) 0.0454(16) -0.0006(11) 0.0037(11) 0.0001(11)
Zn9 0.0360(12) 0.0543(12) 0.0451(12) 0.0037(9) 0.0072(9) -0.0001(10)
Zn10 0.0304(11) 0.0556(12) 0.0381(11) 0.0098(9) -0.0008(9) 0.0045(9)
Zn11 0.0221(10) 0.0647(12) 0.0263(10) 0.0007(9) -0.0017(8) 0.0017(9)
Zn12 0.0362(12) 0.0852(15) 0.0518(13) -0.0224(11) -0.0002(10) -0.0084(11)
Zn13 0.0210(10) 0.0597(12) 0.0334(11) -0.0016(9) -0.0025(8) -0.0024(9)
Zn14 0.0350(12) 0.0574(12) 0.0620(14) 0.0068(10) 0.0243(10) 0.0079(10)
Zn15 0.0217(11) 0.0515(12) 0.0668(14) 0.0029(10) 0.0096(9) 0.0051(9)
Zn16 0.0173(10) 0.0907(14) 0.0270(10) -0.0088(10) 0.0013(8) -0.0029(10)
N11M 0.0500(17) 0.0502(17) 0.0499(17) 0.0002(11) 0.0043(11) 0.0000(11)
N21M 0.0489(15) 0.0491(15) 0.0491(15) 0.0002(9) 0.0039(9) 0.0001(9)
N22M 0.0488(16) 0.0489(16) 0.0491(16) 0.0005(11) 0.0040(12) 0.0002(11)
N31M 0.0465(17) 0.0468(17) 0.0466(17) -0.0001(11) 0.0039(11) 0.0001(11)
N41M 0.0459(15) 0.0464(15) 0.0463(15) 0.0001(9) 0.0039(9) 0.0000(9)
N42M 0.0457(15) 0.0462(16) 0.0462(16) 0.0001(11) 0.0041(11) 0.0000(11)
N11N 0.0574(18) 0.0573(18) 0.0573(18) 0.0003(11) 0.0044(11) 0.0000(11)
N21N 0.0509(15) 0.0509(15) 0.0510(15) 0.0002(9) 0.0047(9) 0.0002(9)
N22N 0.0516(16) 0.0515(16) 0.0516(16) 0.0003(11) 0.0043(11) 0.0000(11)
N31N 0.0398(16) 0.0405(16) 0.0403(16) 0.0002(11) 0.0028(11) -0.0001(11)
N41N 0.0402(14) 0.0404(14) 0.0403(14) 0.0003(9) 0.0033(9) 0.0000(9)
N42N 0.0401(15) 0.0404(16) 0.0402(16) 0.0003(11) 0.0032(11) 0.0002(12)
N11P 0.0422(17) 0.0426(17) 0.0422(17) -0.0002(11) 0.0040(11) 0.0000(11)
N21P 0.0439(15) 0.0442(15) 0.0440(15) -0.0002(9) 0.0038(10) -0.0002(9)
N22P 0.0436(16) 0.0439(16) 0.0437(16) -0.0005(11) 0.0038(12) -0.0002(11)
N31P 0.0550(18) 0.0554(18) 0.0549(18) 0.0000(11) 0.0045(11) -0.0006(11)
N41P 0.0456(15) 0.0459(15) 0.0459(15) 0.0002(9) 0.0039(10) 0.0000(9)
N42P 0.0461(16) 0.0466(16) 0.0463(16) -0.0001(12) 0.0038(12) -0.0002(11)
N11Q 0.092(2) 0.092(2) 0.092(2) -0.0004(11) 0.0077(11) -0.0002(11)
N21Q 0.0844(18) 0.0844(18) 0.0844(18) -0.0001(9) 0.0075(9) 0.0002(9)
N22Q 0.0852(19) 0.0856(19) 0.0853(19) -0.0003(12) 0.0073(11) 0.0002(12)
N31Q 0.079(2) 0.078(2) 0.078(2) 0.0001(11) 0.0069(11) 0.0000(11)
N41Q 0.0767(17) 0.0764(17) 0.0767(17) 0.0000(9) 0.0068(9) -0.0001(9)
N42Q 0.0768(18) 0.0766(18) 0.0768(18) 0.0000(11) 0.0067(11) -0.0003(12)
N11R 0.0524(18) 0.0529(18) 0.0530(18) -0.0004(11) 0.0047(11) -0.0006(11)
N21R 0.0503(15) 0.0504(15) 0.0504(15) -0.0002(9) 0.0039(10) 0.0001(9)
N22R 0.0506(16) 0.0508(16) 0.0508(16) -0.0003(11) 0.0039(12) 0.0002(11)
N31R 0.0474(17) 0.0480(17) 0.0475(17) 0.0002(11) 0.0040(11) 0.0000(11)
N41R 0.0460(15) 0.0464(15) 0.0458(15) 0.0000(9) 0.0042(9) 0.0000(9)
N42R 0.0463(16) 0.0464(16) 0.0460(16) -0.0001(11) 0.0042(12) 0.0000(11)
N11T 0.0589(18) 0.0590(18) 0.0589(18) 0.0004(11) 0.0049(11) 0.0001(11)
N21T 0.0550(16) 0.0556(15) 0.0554(15) 0.0000(9) 0.0045(10) 0.0003(9)
N22T 0.0556(17) 0.0564(16) 0.0560(17) -0.0006(11) 0.0045(12) 0.0005(12)
N31T 0.0574(18) 0.0577(18) 0.0576(18) 0.0000(11) 0.0050(11) -0.0001(11)
N41T 0.0553(15) 0.0553(15) 0.0551(15) 0.0003(9) 0.0051(10) -0.0002(9)
N42T 0.0557(17) 0.0554(17) 0.0551(16) 0.0005(11) 0.0053(12) 0.0000(12)
N11U 0.0470(17) 0.0474(17) 0.0473(17) -0.0001(11) 0.0037(11) -0.0001(11)
N21U 0.0440(15) 0.0448(15) 0.0443(15) -0.0001(9) 0.0040(10) -0.0002(9)
N22U 0.0440(16) 0.0452(16) 0.0445(16) -0.0002(11) 0.0042(12) -0.0003(12)
N31U 0.0601(18) 0.0606(18) 0.0604(18) 0.0000(11) 0.0053(11) 0.0000(11)
N41U 0.0509(15) 0.0511(15) 0.0507(15) 0.0004(9) 0.0042(10) -0.0002(9)
N42U 0.0515(16) 0.0516(16) 0.0514(16) 0.0002(11) 0.0042(12) -0.0002(12)
N11V 0.0622(19) 0.0610(18) 0.0616(18) -0.0002(11) 0.0054(11) -0.0003(11)
N21V 0.0625(16) 0.0632(16) 0.0624(16) -0.0003(9) 0.0051(10) 0.0002(9)
N22V 0.0624(17) 0.0632(17) 0.0621(17) -0.0006(12) 0.0052(12) 0.0001(11)
N31V 0.0527(18) 0.0532(18) 0.0528(18) -0.0001(11) 0.0043(11) 0.0003(11)
N41V 0.0522(15) 0.0528(15) 0.0518(15) 0.0002(9) 0.0043(9) 0.0002(9)
N42V 0.0521(16) 0.0527(16) 0.0514(17) 0.0003(11) 0.0044(11) 0.0001(11)
N11W 0.0521(18) 0.0523(18) 0.0523(18) -0.0002(11) 0.0044(11) 0.0001(11)
N21W 0.0488(15) 0.0494(15) 0.0490(15) 0.0003(9) 0.0042(9) 0.0000(9)
N22W 0.0487(16) 0.0498(16) 0.0489(16) 0.0004(11) 0.0042(11) 0.0000(11)
N31W 0.0640(19) 0.0645(18) 0.0643(19) 0.0003(11) 0.0056(11) -0.0001(11)
N41W 0.0540(15) 0.0542(15) 0.0545(15) -0.0004(9) 0.0042(9) -0.0001(9)
N42W 0.0551(17) 0.0551(17) 0.0555(16) -0.0002(11) 0.0049(11) 0.0001(12)
N11X 0.0635(19) 0.0633(19) 0.0635(19) 0.0001(11) 0.0053(11) 0.0000(11)
N21X 0.0633(16) 0.0634(16) 0.0634(16) -0.0001(9) 0.0056(9) -0.0001(9)
N22X 0.0630(17) 0.0636(17) 0.0633(17) -0.0003(11) 0.0056(11) 0.0002(12)
N31X 0.0665(19) 0.0668(19) 0.0669(19) 0.0001(11) 0.0057(11) 0.0002(11)
N41X 0.0661(16) 0.0663(16) 0.0663(16) 0.0000(9) 0.0059(9) 0.0001(9)
N42X 0.0659(18) 0.0662(17) 0.0664(17) -0.0002(11) 0.0061(11) 0.0000(12)
N11Y 0.0479(17) 0.0484(17) 0.0483(17) 0.0002(11) 0.0046(11) 0.0002(11)
N21Y 0.0454(15) 0.0455(15) 0.0453(15) 0.0000(9) 0.0039(9) 0.0002(9)
N22Y 0.0455(16) 0.0456(16) 0.0453(16) -0.0002(11) 0.0037(11) 0.0000(11)
N31Y 0.0474(17) 0.0481(17) 0.0478(17) -0.0003(11) 0.0039(11) 0.0000(11)
N41Y 0.0446(15) 0.0448(15) 0.0446(15) -0.0003(9) 0.0041(9) 0.0000(9)
N42Y 0.0447(16) 0.0450(16) 0.0445(16) -0.0003(11) 0.0042(12) -0.0002(12)
N11Z 0.0732(19) 0.0738(19) 0.0735(19) -0.0003(11) 0.0060(11) 0.0002(11)
N21Z 0.0663(16) 0.0664(16) 0.0660(16) -0.0001(9) 0.0059(9) -0.0004(9)
N22Z 0.0672(18) 0.0678(17) 0.0670(17) 0.0000(11) 0.0055(11) -0.0006(12)
N31Z 0.0542(18) 0.0544(18) 0.0541(18) 0.0000(11) 0.0047(11) -0.0002(11)
N41Z 0.0550(15) 0.0553(15) 0.0553(15) -0.0001(9) 0.0045(9) -0.0002(9)
N42Z 0.0547(17) 0.0550(17) 0.0552(17) 0.0002(11) 0.0044(11) -0.0003(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Zn1 N22E 2.130(6) . ?
Zn1 N31D 2.136(7) . ?
Zn1 N22A 2.146(7) . ?
Zn1 N11A 2.148(7) . ?
Zn1 N11E 2.163(7) . ?
Zn1 N42D 2.209(8) . ?
Zn2 N11B 2.135(7) . ?
Zn2 N42A 2.146(7) . ?
Zn2 N22F 2.147(7) . ?
Zn2 N11F 2.152(6) . ?
Zn2 N31A 2.155(7) . ?
Zn2 N22B 2.209(7) . ?
Zn3 N22G 2.116(6) . ?
Zn3 N22C 2.144(7) . ?
Zn3 N11G 2.151(6) . ?
Zn3 N31B 2.164(6) . ?
Zn3 N11C 2.164(7) . ?
Zn3 N42B 2.226(7) . ?
Zn4 N11H 2.122(7) . ?
Zn4 N31C 2.137(8) . ?
Zn4 N11D 2.151(7) . ?
Zn4 N42C 2.157(7) . ?
Zn4 N22D 2.189(7) . ?
Zn4 N22H 2.213(7) . ?
Zn5 N22I 2.101(7) . ?
Zn5 N31E 2.125(6) . ?
Zn5 N11I 2.135(6) . ?
Zn5 N11L 2.190(6) . ?
Zn5 N22L 2.193(7) . ?
Zn5 N42E 2.204(7) . ?
Zn6 N42F 2.116(7) . ?
Zn6 N42I 2.155(7) . ?
Zn6 N22J 2.169(7) . ?
Zn6 N11J 2.177(7) . ?
Zn6 N31I 2.184(7) . ?
Zn6 N31F 2.208(7) . ?
Zn7 N42G 2.127(6) . ?
Zn7 N22K 2.167(6) . ?
Zn7 N31G 2.171(7) . ?
Zn7 N31J 2.179(7) . ?
Zn7 N11K 2.191(7) . ?
Zn7 N42J 2.196(7) . ?
Zn8 N31K 2.096(6) . ?
Zn8 N31H 2.109(6) . ?
Zn8 N42K 2.127(7) . ?
Zn8 N31L 2.177(7) . ?
Zn8 N42H 2.184(7) . ?
Zn8 N42L 2.243(7) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C23A 1.393(9) . ?
N21A C26A 1.408(15) . ?
N21A C25A 1.4200 . ?
N21A N22A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.412(14) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.374(9) . ?
N41A C46A 1.368(14) . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.425(14) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A O55A 1.4200 . ?
C51A C52A 1.4200 . ?
C52A C53A 1.4200 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.4200 . ?
C53A H53A 0.9500 . ?
C54A O55A 1.4200 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C23B 1.345(9) . ?
N21B C26B 1.415(15) . ?
N21B N22B 1.4200 . ?
N21B C25B 1.4200 . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.468(14) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C43B 1.341(8) . ?
N41B C46B 1.370(14) . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.438(13) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B O55B 1.4200 . ?
C51B C52B 1.4200 . ?
C52B C53B 1.4200 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.4200 . ?
C53B H53B 0.9500 . ?
C54B O55B 1.4200 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C23C 1.395(9) . ?
N21C C26C 1.367(14) . ?
N21C N22C 1.4200 . ?
N21C C25C 1.4200 . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.437(16) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C43C 1.401(10) . ?
N41C N42C 1.4200 . ?
N41C C45C 1.4200 . ?
N41C C46C 1.446(17) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.423(15) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C O55C 1.4200 . ?
C51C C52C 1.4200 . ?
C52C C53C 1.4200 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.4200 . ?
C53C H53C 0.9500 . ?
C54C O55C 1.4200 . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D C23D 1.386(9) . ?
N21D C25D 1.4200 . ?
N21D N22D 1.4200 . ?
N21D C26D 1.456(15) . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C51D 1.434(15) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C43D 1.423(10) . ?
N41D C46D 1.411(16) . ?
N41D C45D 1.4200 . ?
N41D N42D 1.4200 . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C54D 1.522(18) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.4200 . ?
C51D O55D 1.4200 . ?
C52D C53D 1.4200 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.4200 . ?
C53D H53D 0.9500 . ?
C54D O55D 1.4200 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E C23E 1.413(9) . ?
N21E C26E 1.375(15) . ?
N21E C25E 1.4200 . ?
N21E N22E 1.4200 . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C25E H25E 0.9500 . ?
C26E C51E 1.465(14) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E H32E 0.9500 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E C43E 1.417(9) . ?
N41E C46E 1.400(14) . ?
N41E N42E 1.4200 . ?
N41E C45E 1.4200 . ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C45E H45E 0.9500 . ?
C46E C54E 1.405(15) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.4200 . ?
C51E O55E 1.4200 . ?
C52E C53E 1.4200 . ?
C52E H52E 0.9500 . ?
C53E C54E 1.4200 . ?
C53E H53E 0.9500 . ?
C54E O55E 1.4200 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F H12F 0.9500 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F C23F 1.330(9) . ?
N21F N22F 1.4200 . ?
N21F C25F 1.4200 . ?
N21F C26F 1.438(15) . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
C26F C51F 1.380(15) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C33F 1.3900 . ?
C32F H32F 0.9500 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F C43F 1.373(10) . ?
N41F N42F 1.4200 . ?
N41F C45F 1.4200 . ?
N41F C46F 1.444(16) . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C45F H45F 0.9500 . ?
C46F C54F 1.447(15) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.4200 . ?
C51F O55F 1.4200 . ?
C52F C53F 1.4200 . ?
C52F H52F 0.9500 . ?
C53F C54F 1.4200 . ?
C53F H53F 0.9500 . ?
C54F O55F 1.4200 . ?
N11G C12G 1.3900 . ?
N11G C16G 1.3900 . ?
C12G C13G 1.3900 . ?
C12G H12G 0.9500 . ?
C13G C14G 1.3900 . ?
C13G H13G 0.9500 . ?
C14G C15G 1.3900 . ?
C14G H14G 0.9500 . ?
C15G C16G 1.3900 . ?
C15G H15G 0.9500 . ?
C16G C23G 1.350(8) . ?
N21G C26G 1.369(13) . ?
N21G N22G 1.4200 . ?
N21G C25G 1.4200 . ?
N22G C23G 1.4200 . ?
C23G C24G 1.4200 . ?
C24G C25G 1.4200 . ?
C24G H24G 0.9500 . ?
C25G H25G 0.9500 . ?
C26G C51G 1.474(14) . ?
C26G H26M 0.9900 . ?
C26G H26N 0.9900 . ?
N31G C32G 1.3900 . ?
N31G C36G 1.3900 . ?
C32G C33G 1.3900 . ?
C32G H32G 0.9500 . ?
C33G C34G 1.3900 . ?
C33G H33G 0.9500 . ?
C34G C35G 1.3900 . ?
C34G H34G 0.9500 . ?
C35G C36G 1.3900 . ?
C35G H35G 0.9500 . ?
C36G C43G 1.372(9) . ?
N41G C46G 1.373(15) . ?
N41G C45G 1.4200 . ?
N41G N42G 1.4200 . ?
N42G C43G 1.4200 . ?
C43G C44G 1.4200 . ?
C44G C45G 1.4200 . ?
C44G H44G 0.9500 . ?
C45G H45G 0.9500 . ?
C46G C54G 1.441(13) . ?
C46G H46M 0.9900 . ?
C46G H46N 0.9900 . ?
C51G C52G 1.4200 . ?
C51G O55G 1.4200 . ?
C52G C53G 1.4200 . ?
C52G H52G 0.9500 . ?
C53G C54G 1.4200 . ?
C53G H53G 0.9500 . ?
C54G O55G 1.4200 . ?
N11H C12H 1.3900 . ?
N11H C16H 1.3900 . ?
C12H C13H 1.3900 . ?
C12H H12H 0.9500 . ?
C13H C14H 1.3900 . ?
C13H H13H 0.9500 . ?
C14H C15H 1.3900 . ?
C14H H14H 0.9500 . ?
C15H C16H 1.3900 . ?
C15H H15H 0.9500 . ?
C16H C23H 1.419(10) . ?
N21H C26H 1.369(16) . ?
N21H N22H 1.4200 . ?
N21H C25H 1.4200 . ?
N22H C23H 1.4200 . ?
C23H C24H 1.4200 . ?
C24H C25H 1.4200 . ?
C24H H24H 0.9500 . ?
C25H H25H 0.9500 . ?
C26H C51H 1.493(14) . ?
C26H H26O 0.9900 . ?
C26H H26P 0.9900 . ?
N31H C32H 1.3900 . ?
N31H C36H 1.3900 . ?
C32H C33H 1.3900 . ?
C32H H32H 0.9500 . ?
C33H C34H 1.3900 . ?
C33H H33H 0.9500 . ?
C34H C35H 1.3900 . ?
C34H H34H 0.9500 . ?
C35H C36H 1.3900 . ?
C35H H35H 0.9500 . ?
C36H C43H 1.356(8) . ?
N41H C45H 1.4200 . ?
N41H N42H 1.4200 . ?
N41H C46H 1.436(14) . ?
N42H C43H 1.4200 . ?
C43H C44H 1.4200 . ?
C44H C45H 1.4200 . ?
C44H H44H 0.9500 . ?
C45H H45H 0.9500 . ?
C46H C54H 1.477(16) . ?
C46H H46O 0.9900 . ?
C46H H46P 0.9900 . ?
C51H C52H 1.4200 . ?
C51H O55H 1.4200 . ?
C52H C53H 1.4200 . ?
C52H H52H 0.9500 . ?
C53H C54H 1.4200 . ?
C53H H53H 0.9500 . ?
C54H O55H 1.4200 . ?
N11I C12I 1.3900 . ?
N11I C16I 1.3900 . ?
C12I C13I 1.3900 . ?
C12I H12I 0.9500 . ?
C13I C14I 1.3900 . ?
C13I H13I 0.9500 . ?
C14I C15I 1.3900 . ?
C14I H14I 0.9500 . ?
C15I C16I 1.3900 . ?
C15I H15I 0.9500 . ?
C16I C23I 1.351(8) . ?
N21I C26I 1.357(14) . ?
N21I C25I 1.4200 . ?
N21I N22I 1.4200 . ?
N22I C23I 1.4200 . ?
C23I C24I 1.4200 . ?
C24I C25I 1.4200 . ?
C24I H24I 0.9500 . ?
C25I H25I 0.9500 . ?
C26I C51I 1.456(14) . ?
C26I H26Q 0.9900 . ?
C26I H26R 0.9900 . ?
N31I C32I 1.3900 . ?
N31I C36I 1.3900 . ?
C32I C33I 1.3900 . ?
C32I H32I 0.9500 . ?
C33I C34I 1.3900 . ?
C33I H33I 0.9500 . ?
C34I C35I 1.3900 . ?
C34I H34I 0.9500 . ?
C35I C36I 1.3900 . ?
C35I H35I 0.9500 . ?
C36I C43I 1.348(9) . ?
N41I C46I 1.412(15) . ?
N41I C45I 1.4200 . ?
N41I N42I 1.4200 . ?
N42I C43I 1.4200 . ?
C43I C44I 1.4200 . ?
C44I C45I 1.4200 . ?
C44I H44I 0.9500 . ?
C45I H45I 0.9500 . ?
C46I C54I 1.489(15) . ?
C46I H46Q 0.9900 . ?
C46I H46R 0.9900 . ?
C51I O55I 1.4200 . ?
C51I C52I 1.4200 . ?
C52I C53I 1.4200 . ?
C52I H52I 0.9500 . ?
C53I C54I 1.4200 . ?
C53I H53I 0.9500 . ?
C54I O55I 1.4200 . ?
N11J C12J 1.3900 . ?
N11J C16J 1.3900 . ?
C12J C13J 1.3900 . ?
C12J H12J 0.9500 . ?
C13J C14J 1.3900 . ?
C13J H13J 0.9500 . ?
C14J C15J 1.3900 . ?
C14J H14J 0.9500 . ?
C15J C16J 1.3900 . ?
C15J H15J 0.9500 . ?
C16J C23J 1.346(9) . ?
N21J N22J 1.4200 . ?
N21J C25J 1.4200 . ?
N21J C26J 1.435(15) . ?
N22J C23J 1.4200 . ?
C23J C24J 1.4200 . ?
C24J C25J 1.4200 . ?
C24J H24J 0.9500 . ?
C25J H25J 0.9500 . ?
C26J C51J 1.412(15) . ?
C26J H26S 0.9900 . ?
C26J H26T 0.9900 . ?
N31J C32J 1.3900 . ?
N31J C36J 1.3900 . ?
C32J C33J 1.3900 . ?
C32J H32J 0.9500 . ?
C33J C34J 1.3900 . ?
C33J H33J 0.9500 . ?
C34J C35J 1.3900 . ?
C34J H34J 0.9500 . ?
C35J C36J 1.3900 . ?
C35J H35J 0.9500 . ?
C36J C43J 1.360(9) . ?
N41J C45J 1.4200 . ?
N41J N42J 1.4200 . ?
N41J C46J 1.502(15) . ?
N42J C43J 1.4200 . ?
C43J C44J 1.4200 . ?
C44J C45J 1.4200 . ?
C44J H44J 0.9500 . ?
C45J H45J 0.9500 . ?
C46J C54J 1.481(18) . ?
C46J H46S 0.9900 . ?
C46J H46T 0.9900 . ?
C51J C52J 1.4200 . ?
C51J O55J 1.4200 . ?
C52J C53J 1.4200 . ?
C52J H52J 0.9500 . ?
C53J C54J 1.4200 . ?
C53J H53J 0.9500 . ?
C54J O55J 1.4200 . ?
N11K C12K 1.3900 . ?
N11K C16K 1.3900 . ?
C12K C13K 1.3900 . ?
C12K H12K 0.9500 . ?
C13K C14K 1.3900 . ?
C13K H13K 0.9500 . ?
C14K C15K 1.3900 . ?
C14K H14K 0.9500 . ?
C15K C16K 1.3900 . ?
C15K H15K 0.9500 . ?
C16K C23K 1.362(9) . ?
N21K N22K 1.4200 . ?
N21K C25K 1.4200 . ?
N21K C26K 1.461(15) . ?
N22K C23K 1.4200 . ?
C23K C24K 1.4200 . ?
C24K C25K 1.4200 . ?
C24K H24K 0.9500 . ?
C25K H25K 0.9500 . ?
C26K C51K 1.399(13) . ?
C26K H26U 0.9900 . ?
C26K H26V 0.9900 . ?
N31K C32K 1.3900 . ?
N31K C36K 1.3900 . ?
C32K C33K 1.3900 . ?
C32K H32K 0.9500 . ?
C33K C34K 1.3900 . ?
C33K H33K 0.9500 . ?
C34K C35K 1.3900 . ?
C34K H34K 0.9500 . ?
C35K C36K 1.3900 . ?
C35K H35K 0.9500 . ?
C36K C43K 1.345(9) . ?
N41K C46K 1.414(13) . ?
N41K C45K 1.4200 . ?
N41K N42K 1.4200 . ?
N42K C43K 1.4200 . ?
C43K C44K 1.4200 . ?
C44K C45K 1.4200 . ?
C44K H44K 0.9500 . ?
C45K H45K 0.9500 . ?
C46K C54K 1.489(14) . ?
C46K H46U 0.9900 . ?
C46K H46V 0.9900 . ?
C51K C52K 1.4200 . ?
C51K O55K 1.4200 . ?
C52K C53K 1.4200 . ?
C52K H52K 0.9500 . ?
C53K C54K 1.4200 . ?
C53K H53K 0.9500 . ?
C54K O55K 1.4200 . ?
N11L C12L 1.3900 . ?
N11L C16L 1.3900 . ?
C12L C13L 1.3900 . ?
C12L H12L 0.9500 . ?
C13L C14L 1.3900 . ?
C13L H13L 0.9500 . ?
C14L C15L 1.3900 . ?
C14L H14L 0.9500 . ?
C15L C16L 1.3900 . ?
C15L H15L 0.9500 . ?
C16L C23L 1.359(8) . ?
N21L N22L 1.4200 . ?
N21L C25L 1.4200 . ?
N21L C26L 1.442(14) . ?
N22L C23L 1.4200 . ?
C23L C24L 1.4200 . ?
C24L C25L 1.4200 . ?
C24L H24L 0.9500 . ?
C25L H25L 0.9500 . ?
C26L C51L 1.418(14) . ?
C26L H26W 0.9900 . ?
C26L H26$ 0.9900 . ?
N31L C32L 1.3900 . ?
N31L C36L 1.3900 . ?
C32L C33L 1.3900 . ?
C32L H32L 0.9500 . ?
C33L C34L 1.3900 . ?
C33L H33L 0.9500 . ?
C34L C35L 1.3900 . ?
C34L H34L 0.9500 . ?
C35L C36L 1.3900 . ?
C35L H35L 0.9500 . ?
C36L C43L 1.338(8) . ?
N41L N42L 1.4200 . ?
N41L C45L 1.4200 . ?
N41L C46L 1.475(15) . ?
N42L C43L 1.4200 . ?
C43L C44L 1.4200 . ?
C44L C45L 1.4200 . ?
C44L H44L 0.9500 . ?
C45L H45L 0.9500 . ?
C46L C54L 1.502(14) . ?
C46L H46W 0.9900 . ?
C46L H46$ 0.9900 . ?
C51L C52L 1.4200 . ?
C51L O55L 1.4200 . ?
C52L C53L 1.4200 . ?
C52L H52L 0.9500 . ?
C53L C54L 1.4200 . ?
C53L H53L 0.9500 . ?
C54L O55L 1.4200 . ?
Zn9 N22M 2.094(7) . ?
Zn9 N31Q 2.119(8) . ?
Zn9 N22R 2.155(7) . ?
Zn9 N11M 2.187(7) . ?
Zn9 N11R 2.203(7) . ?
Zn9 N42Q 2.211(9) . ?
Zn10 N11T 2.126(7) . ?
Zn10 N11N 2.131(7) . ?
Zn10 N22T 2.154(7) . ?
Zn10 N42M 2.156(7) . ?
Zn10 N31M 2.195(6) . ?
Zn10 N22N 2.218(7) . ?
Zn11 N22U 2.120(7) . ?
Zn11 N11U 2.140(6) . ?
Zn11 N22P 2.141(7) . ?
Zn11 N11P 2.158(6) . ?
Zn11 N42N 2.192(7) . ?
Zn11 N31N 2.200(6) . ?
Zn12 N42P 2.102(7) . ?
Zn12 N22V 2.158(8) . ?
Zn12 N11Q 2.164(9) . ?
Zn12 N11V 2.173(8) . ?
Zn12 N31P 2.187(8) . ?
Zn12 N22Q 2.187(9) . ?
Zn13 N42R 2.122(7) . ?
Zn13 N31R 2.137(6) . ?
Zn13 N22W 2.143(7) . ?
Zn13 N31Z 2.157(7) . ?
Zn13 N11W 2.172(7) . ?
Zn13 N42Z 2.221(8) . ?
Zn14 N11X 2.121(7) . ?
Zn14 N42W 2.153(7) . ?
Zn14 N42T 2.154(7) . ?
Zn14 N31T 2.165(8) . ?
Zn14 N31W 2.197(8) . ?
Zn14 N22X 2.230(8) . ?
Zn15 N31U 2.135(8) . ?
Zn15 N42X 2.144(8) . ?
Zn15 N42U 2.149(7) . ?
Zn15 N11Y 2.161(7) . ?
Zn15 N31X 2.179(7) . ?
Zn15 N22Y 2.189(7) . ?
Zn16 N31V 2.119(7) . ?
Zn16 N31Y 2.155(6) . ?
Zn16 N11Z 2.155(9) . ?
Zn16 N42V 2.155(7) . ?
Zn16 N42Y 2.182(7) . ?
Zn16 N22Z 2.225(8) . ?
N11M C12M 1.3900 . ?
N11M C16M 1.3900 . ?
C12M C13M 1.3900 . ?
C12M H12M 0.9500 . ?
C13M C14M 1.3900 . ?
C13M H13M 0.9500 . ?
C14M C15M 1.3900 . ?
C14M H14M 0.9500 . ?
C15M C16M 1.3900 . ?
C15M H15M 0.9500 . ?
C16M C23M 1.389(10) . ?
N21M C26M 1.388(16) . ?
N21M N22M 1.4200 . ?
N21M C25M 1.4200 . ?
N22M C23M 1.4200 . ?
C23M C24M 1.4200 . ?
C24M C25M 1.4200 . ?
C24M H24M 0.9500 . ?
C25M H25M 0.9500 . ?
C26M C51M 1.431(15) . ?
C26M H26$ 0.9900 . ?
C26M H26 0.9900 . ?
N31M C32M 1.3900 . ?
N31M C36M 1.3900 . ?
C32M C33M 1.3900 . ?
C32M H32M 0.9500 . ?
C33M C34M 1.3900 . ?
C33M H33M 0.9500 . ?
C34M C35M 1.3900 . ?
C34M H34M 0.9500 . ?
C35M C36M 1.3900 . ?
C35M H35M 0.9500 . ?
C36M C43M 1.397(9) . ?
N41M C46M 1.387(15) . ?
N41M N42M 1.4200 . ?
N41M C45M 1.4200 . ?
N42M C43M 1.4200 . ?
C43M C44M 1.4200 . ?
C44M C45M 1.4200 . ?
C44M H44M 0.9500 . ?
C45M H45M 0.9500 . ?
C46M C54M 1.509(15) . ?
C46M H46$ 0.9900 . ?
C46M H46 0.9900 . ?
C51M C52M 1.4200 . ?
C51M O55M 1.4200 . ?
C52M C53M 1.4200 . ?
C52M H52M 0.9500 . ?
C53M C54M 1.4200 . ?
C53M H53M 0.9500 . ?
C54M O55M 1.4200 . ?
N11N C12N 1.3900 . ?
N11N C16N 1.3900 . ?
C12N C13N 1.3900 . ?
C12N H12N 0.9500 . ?
C13N C14N 1.3900 . ?
C13N H13N 0.9500 . ?
C14N C15N 1.3900 . ?
C14N H14N 0.9500 . ?
C15N C16N 1.3900 . ?
C15N H15N 0.9500 . ?
C16N C23N 1.377(9) . ?
N21N C26N 1.408(15) . ?
N21N C25N 1.4200 . ?
N21N N22N 1.4200 . ?
N22N C23N 1.4200 . ?
C23N C24N 1.4200 . ?
C24N C25N 1.4200 . ?
C24N H24N 0.9500 . ?
C25N H25N 0.9500 . ?
C26N C51N 1.440(15) . ?
C26N H26$ 0.9900 . ?
C26N H26 0.9900 . ?
N31N C32N 1.3900 . ?
N31N C36N 1.3900 . ?
C32N C33N 1.3900 . ?
C32N H32N 0.9500 . ?
C33N C34N 1.3900 . ?
C33N H33N 0.9500 . ?
C34N C35N 1.3900 . ?
C34N H34N 0.9500 . ?
C35N C36N 1.3900 . ?
C35N H35N 0.9500 . ?
C36N C43N 1.364(8) . ?
N41N C45N 1.4200 . ?
N41N N42N 1.4200 . ?
N41N C46N 1.444(14) . ?
N42N C43N 1.4200 . ?
C43N C44N 1.4200 . ?
C44N C45N 1.4200 . ?
C44N H44N 0.9500 . ?
C45N H45N 0.9500 . ?
C46N C54N 1.442(13) . ?
C46N H46$ 0.9900 . ?
C46N H46 0.9900 . ?
C51N O55N 1.4200 . ?
C51N C52N 1.4200 . ?
C52N C53N 1.4200 . ?
C52N H52N 0.9500 . ?
C53N C54N 1.4200 . ?
C53N H53N 0.9500 . ?
C54N O55N 1.4200 . ?
N11P C12P 1.3900 . ?
N11P C16P 1.3900 . ?
C12P C13P 1.3900 . ?
C12P H12P 0.9500 . ?
C13P C14P 1.3900 . ?
C13P H13P 0.9500 . ?
C14P C15P 1.3900 . ?
C14P H14P 0.9500 . ?
C15P C16P 1.3900 . ?
C15P H15P 0.9500 . ?
C16P C23P 1.376(9) . ?
N21P C26P 1.411(14) . ?
N21P N22P 1.4200 . ?
N21P C25P 1.4200 . ?
N22P C23P 1.4200 . ?
C23P C24P 1.4200 . ?
C24P C25P 1.4200 . ?
C24P H24P 0.9500 . ?
C25P H25P 0.9500 . ?
C26P C51P 1.497(15) . ?
C26P H26$ 0.9900 . ?
C26P H26 0.9900 . ?
N31P C32P 1.3900 . ?
N31P C36P 1.3900 . ?
C32P C33P 1.3900 . ?
C32P H32P 0.9500 . ?
C33P C34P 1.3900 . ?
C33P H33P 0.9500 . ?
C34P C35P 1.3900 . ?
C34P H34P 0.9500 . ?
C35P C36P 1.3900 . ?
C35P H35P 0.9500 . ?
C36P C43P 1.375(10) . ?
N41P C46P 1.387(16) . ?
N41P N42P 1.4200 . ?
N41P C45P 1.4200 . ?
N42P C43P 1.4200 . ?
C43P C44P 1.4200 . ?
C44P C45P 1.4200 . ?
C44P H44P 0.9500 . ?
C45P H45P 0.9500 . ?
C46P C54P 1.501(14) . ?
C46P H46$ 0.9900 . ?
C46P H46 0.9900 . ?
C51P O55P 1.4200 . ?
C51P C52P 1.4200 . ?
C52P C53P 1.4200 . ?
C52P H52P 0.9500 . ?
C53P C54P 1.4200 . ?
C53P H53P 0.9500 . ?
C54P O55P 1.4200 . ?
N11Q C12Q 1.3900 . ?
N11Q C16Q 1.3900 . ?
C12Q C13Q 1.3900 . ?
C12Q H12Q 0.9500 . ?
C13Q C14Q 1.3900 . ?
C13Q H13Q 0.9500 . ?
C14Q C15Q 1.3900 . ?
C14Q H14Q 0.9500 . ?
C15Q C16Q 1.3900 . ?
C15Q H15Q 0.9500 . ?
C16Q C23Q 1.325(12) . ?
N21Q C26Q 1.327(17) . ?
N21Q N22Q 1.4200 . ?
N21Q C25Q 1.4200 . ?
N22Q C23Q 1.4200 . ?
C23Q C24Q 1.4200 . ?
C24Q C25Q 1.4200 . ?
C24Q H24Q 0.9500 . ?
C25Q H25Q 0.9500 . ?
C26Q C51Q 1.50(2) . ?
C26Q H26$ 0.9900 . ?
C26Q H26 0.9900 . ?
N31Q C32Q 1.3900 . ?
N31Q C36Q 1.3900 . ?
C32Q C33Q 1.3900 . ?
C32Q H32Q 0.9500 . ?
C33Q C34Q 1.3900 . ?
C33Q H33Q 0.9500 . ?
C34Q C35Q 1.3900 . ?
C34Q H34Q 0.9500 . ?
C35Q C36Q 1.3900 . ?
C35Q H35Q 0.9500 . ?
C36Q C43Q 1.328(11) . ?
N41Q C46Q 1.402(17) . ?
N41Q N42Q 1.4200 . ?
N41Q C45Q 1.4200 . ?
N42Q C43Q 1.4200 . ?
C43Q C44Q 1.4200 . ?
C44Q C45Q 1.4200 . ?
C44Q H44Q 0.9500 . ?
C45Q H45Q 0.9500 . ?
C46Q C54Q 1.464(17) . ?
C46Q H46$ 0.9900 . ?
C46Q H46 0.9900 . ?
C51Q O55Q 1.4200 . ?
C51Q C52Q 1.4200 . ?
C52Q C53Q 1.4200 . ?
C52Q H52Q 0.9500 . ?
C53Q C54Q 1.4200 . ?
C53Q H53Q 0.9500 . ?
C54Q O55Q 1.4200 . ?
N11R C12R 1.3900 . ?
N11R C16R 1.3900 . ?
C12R C13R 1.3900 . ?
C12R H12R 0.9500 . ?
C13R C14R 1.3900 . ?
C13R H13R 0.9500 . ?
C14R C15R 1.3900 . ?
C14R H14R 0.9500 . ?
C15R C16R 1.3900 . ?
C15R H15R 0.9500 . ?
C16R C23R 1.354(9) . ?
N21R C26R 1.411(15) . ?
N21R C25R 1.4200 . ?
N21R N22R 1.4200 . ?
N22R C23R 1.4200 . ?
C23R C24R 1.4200 . ?
C24R C25R 1.4200 . ?
C24R H24R 0.9500 . ?
C25R H25R 0.9500 . ?
C26R C51R 1.404(15) . ?
C26R H26$ 0.9900 . ?
C26R H26 0.9900 . ?
N31R C32R 1.3900 . ?
N31R C36R 1.3900 . ?
C32R C33R 1.3900 . ?
C32R H32R 0.9500 . ?
C33R C34R 1.3900 . ?
C33R H33R 0.9500 . ?
C34R C35R 1.3900 . ?
C34R H34R 0.9500 . ?
C35R C36R 1.3900 . ?
C35R H35R 0.9500 . ?
C36R C43R 1.373(9) . ?
N41R C46R 1.321(14) . ?
N41R C45R 1.4200 . ?
N41R N42R 1.4200 . ?
N42R C43R 1.4200 . ?
C43R C44R 1.4200 . ?
C44R C45R 1.4200 . ?
C44R H44R 0.9500 . ?
C45R H45R 0.9500 . ?
C46R C54R 1.474(14) . ?
C46R H46$ 0.9900 . ?
C46R H46 0.9900 . ?
C51R C52R 1.4200 . ?
C51R O55R 1.4200 . ?
C52R C53R 1.4200 . ?
C52R H52R 0.9500 . ?
C53R C54R 1.4200 . ?
C53R H53R 0.9500 . ?
C54R O55R 1.4200 . ?
N11T C12T 1.3900 . ?
N11T C16T 1.3900 . ?
C12T C13T 1.3900 . ?
C12T H12T 0.9500 . ?
C13T C14T 1.3900 . ?
C13T H13T 0.9500 . ?
C14T C15T 1.3900 . ?
C14T H14T 0.9500 . ?
C15T C16T 1.3900 . ?
C15T H15T 0.9500 . ?
C16T C23T 1.323(9) . ?
N21T C26T 1.362(15) . ?
N21T N22T 1.4200 . ?
N21T C25T 1.4200 . ?
N22T C23T 1.4200 . ?
C23T C24T 1.4200 . ?
C24T C25T 1.4200 . ?
C24T H24T 0.9500 . ?
C25T H25T 0.9500 . ?
C26T C51T 1.414(15) . ?
C26T H26$ 0.9900 . ?
C26T H26 0.9900 . ?
N31T C32T 1.3900 . ?
N31T C36T 1.3900 . ?
C32T C33T 1.3900 . ?
C32T H32T 0.9500 . ?
C33T C34T 1.3900 . ?
C33T H33T 0.9500 . ?
C34T C35T 1.3900 . ?
C34T H34T 0.9500 . ?
C35T C36T 1.3900 . ?
C35T H35T 0.9500 . ?
C36T C43T 1.411(10) . ?
N41T C45T 1.4200 . ?
N41T N42T 1.4200 . ?
N41T C46T 1.428(16) . ?
N42T C43T 1.4200 . ?
C43T C44T 1.4200 . ?
C44T C45T 1.4200 . ?
C44T H44T 0.9500 . ?
C45T H45T 0.9500 . ?
C46T C54T 1.509(15) . ?
C46T H46$ 0.9900 . ?
C46T H46 0.9900 . ?
C51T C52T 1.4200 . ?
C51T O55T 1.4200 . ?
C52T C53T 1.4200 . ?
C52T H52T 0.9500 . ?
C53T C54T 1.4200 . ?
C53T H53T 0.9500 . ?
C54T O55T 1.4200 . ?
N11U C12U 1.3900 . ?
N11U C16U 1.3900 . ?
C12U C13U 1.3900 . ?
C12U H12U 0.9500 . ?
C13U C14U 1.3900 . ?
C13U H13U 0.9500 . ?
C14U C15U 1.3900 . ?
C14U H14U 0.9500 . ?
C15U C16U 1.3900 . ?
C15U H15U 0.9500 . ?
C16U C23U 1.341(9) . ?
N21U C26U 1.371(13) . ?
N21U N22U 1.4200 . ?
N21U C25U 1.4200 . ?
N22U C23U 1.4200 . ?
C23U C24U 1.4200 . ?
C24U C25U 1.4200 . ?
C24U H24U 0.9500 . ?
C25U H25U 0.9500 . ?
C26U C51U 1.439(15) . ?
C26U H26$ 0.9900 . ?
C26U H26 0.9900 . ?
N31U C32U 1.3900 . ?
N31U C36U 1.3900 . ?
C32U C33U 1.3900 . ?
C32U H32U 0.9500 . ?
C33U C34U 1.3900 . ?
C33U H33U 0.9500 . ?
C34U C35U 1.3900 . ?
C34U H34U 0.9500 . ?
C35U C36U 1.3900 . ?
C35U H35U 0.9500 . ?
C36U C43U 1.393(10) . ?
N41U C46U 1.375(16) . ?
N41U C45U 1.4200 . ?
N41U N42U 1.4200 . ?
N42U C43U 1.4200 . ?
C43U C44U 1.4200 . ?
C44U C45U 1.4200 . ?
C44U H44U 0.9500 . ?
C45U H45U 0.9500 . ?
C46U C54U 1.399(14) . ?
C46U H46$ 0.9900 . ?
C46U H46 0.9900 . ?
C51U C52U 1.4200 . ?
C51U O55U 1.4200 . ?
C52U C53U 1.4200 . ?
C52U H52U 0.9500 . ?
C53U C54U 1.4200 . ?
C53U H53U 0.9500 . ?
C54U O55U 1.4200 . ?
N11V C12V 1.3900 . ?
N11V C16V 1.3900 . ?
C12V C13V 1.3900 . ?
C12V H12V 0.9500 . ?
C13V C14V 1.3900 . ?
C13V H13V 0.9500 . ?
C14V C15V 1.3900 . ?
C14V H14V 0.9500 . ?
C15V C16V 1.3900 . ?
C15V H15V 0.9500 . ?
C16V C23V 1.335(10) . ?
N21V N22V 1.4200 . ?
N21V C25V 1.4200 . ?
N21V C26V 1.447(18) . ?
N22V C23V 1.4200 . ?
C23V C24V 1.4200 . ?
C24V C25V 1.4200 . ?
C24V H24V 0.9500 . ?
C25V H25V 0.9500 . ?
C26V C51V 1.581(16) . ?
C26V H26$ 0.9900 . ?
C26V H26 0.9900 . ?
N31V C32V 1.3900 . ?
N31V C36V 1.3900 . ?
C32V C33V 1.3900 . ?
C32V H32V 0.9500 . ?
C33V C34V 1.3900 . ?
C33V H33V 0.9500 . ?
C34V C35V 1.3900 . ?
C34V H34V 0.9500 . ?
C35V C36V 1.3900 . ?
C35V H35V 0.9500 . ?
C36V C43V 1.430(10) . ?
N41V C46V 1.358(14) . ?
N41V N42V 1.4200 . ?
N41V C45V 1.4200 . ?
N42V C43V 1.4200 . ?
C43V C44V 1.4200 . ?
C44V C45V 1.4200 . ?
C44V H44V 0.9500 . ?
C45V H45V 0.9500 . ?
C46V C54V 1.472(15) . ?
C46V H46$ 0.9900 . ?
C46V H46 0.9900 . ?
C51V O55V 1.4200 . ?
C51V C52V 1.4200 . ?
C52V C53V 1.4200 . ?
C52V H52V 0.9500 . ?
C53V C54V 1.4200 . ?
C53V H53V 0.9500 . ?
C54V O55V 1.4200 . ?
N11W C12W 1.3900 . ?
N11W C16W 1.3900 . ?
C12W C13W 1.3900 . ?
C12W H12W 0.9500 . ?
C13W C14W 1.3900 . ?
C13W H13W 0.9500 . ?
C14W C15W 1.3900 . ?
C14W H14W 0.9500 . ?
C15W C16W 1.3900 . ?
C15W H15W 0.9500 . ?
C16W C23W 1.377(10) . ?
N21W C26W 1.406(15) . ?
N21W N22W 1.4200 . ?
N21W C25W 1.4200 . ?
N22W C23W 1.4200 . ?
C23W C24W 1.4200 . ?
C24W C25W 1.4200 . ?
C24W H24W 0.9500 . ?
C25W H25W 0.9500 . ?
C26W C51W 1.440(16) . ?
C26W H26$ 0.9900 . ?
C26W H26 0.9900 . ?
N31W C32W 1.3900 . ?
N31W C36W 1.3900 . ?
C32W C33W 1.3900 . ?
C32W H32W 0.9500 . ?
C33W C34W 1.3900 . ?
C33W H33W 0.9500 . ?
C34W C35W 1.3900 . ?
C34W H34W 0.9500 . ?
C35W C36W 1.3900 . ?
C35W H35W 0.9500 . ?
C36W C43W 1.367(11) . ?
N41W C45W 1.4200 . ?
N41W N42W 1.4200 . ?
N41W C46W 1.442(16) . ?
N42W C43W 1.4200 . ?
C43W C44W 1.4200 . ?
C44W C45W 1.4200 . ?
C44W H44W 0.9500 . ?
C45W H45W 0.9500 . ?
C46W C54W 1.439(15) . ?
C46W H46$ 0.9900 . ?
C46W H46 0.9900 . ?
C51W C52W 1.4200 . ?
C51W O55W 1.4200 . ?
C52W C53W 1.4200 . ?
C52W H52W 0.9500 . ?
C53W C54W 1.4200 . ?
C53W H53W 0.9500 . ?
C54W O55W 1.4200 . ?
N11X C12X 1.3900 . ?
N11X C16X 1.3900 . ?
C12X C13X 1.3900 . ?
C12X H12X 0.9500 . ?
C13X C14X 1.3900 . ?
C13X H13X 0.9500 . ?
C14X C15X 1.3900 . ?
C14X H14X 0.9500 . ?
C15X C16X 1.3900 . ?
C15X H15X 0.9500 . ?
C16X C23X 1.361(10) . ?
N21X C26X 1.396(16) . ?
N21X N22X 1.4200 . ?
N21X C25X 1.4200 . ?
N22X C23X 1.4200 . ?
C23X C24X 1.4200 . ?
C24X C25X 1.4200 . ?
C24X H24X 0.9500 . ?
C25X H25X 0.9500 . ?
C26X C51X 1.438(17) . ?
C26X H26$ 0.9900 . ?
C26X H26 0.9900 . ?
N31X C32X 1.3900 . ?
N31X C36X 1.3900 . ?
C32X C33X 1.3900 . ?
C32X H32X 0.9500 . ?
C33X C34X 1.3900 . ?
C33X H33X 0.9500 . ?
C34X C35X 1.3900 . ?
C34X H34X 0.9500 . ?
C35X C36X 1.3900 . ?
C35X H35X 0.9500 . ?
C36X C43X 1.362(10) . ?
N41X C45X 1.4200 . ?
N41X N42X 1.4200 . ?
N41X C46X 1.430(16) . ?
N42X C43X 1.4200 . ?
C43X C44X 1.4200 . ?
C44X C45X 1.4200 . ?
C44X H44X 0.9500 . ?
C45X H45X 0.9500 . ?
C46X C54X 1.458(16) . ?
C46X H46$ 0.9900 . ?
C46X H46 0.9900 . ?
C51X C52X 1.4200 . ?
C51X O55X 1.4200 . ?
C52X C53X 1.4200 . ?
C52X H52X 0.9500 . ?
C53X C54X 1.4200 . ?
C53X H53X 0.9500 . ?
C54X O55X 1.4200 . ?
N11Y C12Y 1.3900 . ?
N11Y C16Y 1.3900 . ?
C12Y C13Y 1.3900 . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.3900 . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.3900 . ?
C14Y H14Y 0.9500 . ?
C15Y C16Y 1.3900 . ?
C15Y H15Y 0.9500 . ?
C16Y C23Y 1.411(10) . ?
N21Y C26Y 1.374(15) . ?
N21Y C25Y 1.4200 . ?
N21Y N22Y 1.4200 . ?
N22Y C23Y 1.4200 . ?
C23Y C24Y 1.4200 . ?
C24Y C25Y 1.4200 . ?
C24Y H24Y 0.9500 . ?
C25Y H25Y 0.9500 . ?
C26Y C51Y 1.426(14) . ?
C26Y H26$ 0.9900 . ?
C26Y H26 0.9900 . ?
N31Y C36Y 1.3900 . ?
N31Y C32Y 1.3900 . ?
C32Y C33Y 1.3900 . ?
C32Y H32Y 0.9500 . ?
C33Y C34Y 1.3900 . ?
C33Y H33Y 0.9500 . ?
C34Y C35Y 1.3900 . ?
C34Y H34Y 0.9500 . ?
C35Y C36Y 1.3900 . ?
C35Y H35Y 0.9500 . ?
C36Y C43Y 1.371(9) . ?
N41Y N42Y 1.4200 . ?
N41Y C45Y 1.4200 . ?
N41Y C46Y 1.465(14) . ?
N42Y C43Y 1.4200 . ?
C43Y C44Y 1.4200 . ?
C44Y C45Y 1.4200 . ?
C44Y H44Y 0.9500 . ?
C45Y H45Y 0.9500 . ?
C46Y C54Y 1.403(16) . ?
C46Y H46$ 0.9900 . ?
C46Y H46 0.9900 . ?
C51Y O55Y 1.4200 . ?
C51Y C52Y 1.4200 . ?
C52Y C53Y 1.4200 . ?
C52Y H52Y 0.9500 . ?
C53Y C54Y 1.4200 . ?
C53Y H53Y 0.9500 . ?
C54Y O55Y 1.4200 . ?
N11Z C12Z 1.3900 . ?
N11Z C16Z 1.3900 . ?
C12Z C13Z 1.3900 . ?
C12Z H12Z 0.9500 . ?
C13Z C14Z 1.3900 . ?
C13Z H13Z 0.9500 . ?
C14Z C15Z 1.3900 . ?
C14Z H14Z 0.9500 . ?
C15Z C16Z 1.3900 . ?
C15Z H15Z 0.9500 . ?
C16Z C23Z 1.355(10) . ?
N21Z C26Z 1.418(17) . ?
N21Z C25Z 1.4200 . ?
N21Z N22Z 1.4200 . ?
N22Z C23Z 1.4200 . ?
C23Z C24Z 1.4200 . ?
C24Z C25Z 1.4200 . ?
C24Z H24Z 0.9500 . ?
C25Z H25Z 0.9500 . ?
C26Z C51Z 1.351(15) . ?
C26Z H26$ 0.9900 . ?
C26Z H26 0.9900 . ?
N31Z C32Z 1.3900 . ?
N31Z C36Z 1.3900 . ?
C32Z C33Z 1.3900 . ?
C32Z H32Z 0.9500 . ?
C33Z C34Z 1.3900 . ?
C33Z H33Z 0.9500 . ?
C34Z C35Z 1.3900 . ?
C34Z H34Z 0.9500 . ?
C35Z C36Z 1.3900 . ?
C35Z H35Z 0.9500 . ?
C36Z C43Z 1.398(9) . ?
N41Z C45Z 1.4200 . ?
N41Z N42Z 1.4200 . ?
N41Z C46Z 1.427(15) . ?
N42Z C43Z 1.4200 . ?
C43Z C44Z 1.4200 . ?
C44Z C45Z 1.4200 . ?
C44Z H44Z 0.9500 . ?
C45Z H45Z 0.9500 . ?
C46Z C54Z 1.508(15) . ?
C46Z H46$ 0.9900 . ?
C46Z H46 0.9900 . ?
C51Z O55Z 1.4200 . ?
C51Z C52Z 1.4200 . ?
C52Z C53Z 1.4200 . ?
C52Z H52Z 0.9500 . ?
C53Z C54Z 1.4200 . ?
C53Z H53Z 0.9500 . ?
C54Z O55Z 1.4200 . ?
Cl1A O14A 1.398(11) . ?
Cl1A O11A 1.406(9) . ?
Cl1A O12A 1.438(8) . ?
Cl1A O13A 1.484(10) . ?
Cl1B O13B 1.379(10) . ?
Cl1B O12B 1.390(9) . ?
Cl1B O11B 1.447(8) . ?
Cl1B O14B 1.527(10) . ?
Cl1C O14C 1.412(8) . ?
Cl1C O12C 1.434(8) . ?
Cl1C O11C 1.439(8) . ?
Cl1C O13C 1.463(8) . ?
Cl1D O12D 1.426(10) . ?
Cl1D O13D 1.431(8) . ?
Cl1D O14D 1.433(9) . ?
Cl1D O11D 1.439(9) . ?
Cl1E O11E 1.420(8) . ?
Cl1E O13E 1.441(9) . ?
Cl1E O12E 1.444(8) . ?
Cl1E O14E 1.452(8) . ?
Cl1F O12F 1.409(8) . ?
Cl1F O14F 1.425(8) . ?
Cl1F O13F 1.431(8) . ?
Cl1F O11F 1.444(9) . ?
Cl1G O13G 1.431(8) . ?
Cl1G O11G 1.439(8) . ?
Cl1G O14G 1.452(9) . ?
Cl1G O12G 1.456(9) . ?
Cl1H O13H 1.423(8) . ?
Cl1H O14H 1.435(8) . ?
Cl1H O12H 1.442(8) . ?
Cl1H O11H 1.464(9) . ?
Cl1I O14I 1.397(11) . ?
Cl1I O11I 1.409(10) . ?
Cl1I O12I 1.419(12) . ?
Cl1I O13I 1.426(9) . ?
Cl1K O14K 1.420(9) . ?
Cl1K O11K 1.421(9) . ?
Cl1K O12K 1.426(10) . ?
Cl1K O13K 1.444(9) . ?
Cl1L O11L 1.420(9) . ?
Cl1L O13L 1.422(9) . ?
Cl1L O14L 1.435(9) . ?
Cl1L O12L 1.447(10) . ?
Cl1M O11M 1.426(8) . ?
Cl1M O14M 1.438(8) . ?
Cl1M O12M 1.443(9) . ?
Cl1M O13M 1.446(9) . ?
Cl1N O14N 1.428(8) . ?
Cl1N O12N 1.428(9) . ?
Cl1N O11N 1.436(8) . ?
Cl1N O13N 1.449(8) . ?
Cl1P O11P 1.380(12) . ?
Cl1P O14P 1.400(11) . ?
Cl1P O12P 1.437(12) . ?
Cl1P O13P 1.467(10) . ?
Cl1Q O11Q 1.425(11) . ?
Cl1Q O13Q 1.435(11) . ?
Cl1Q O14Q 1.443(10) . ?
Cl1Q O12Q 1.458(12) . ?
Cl1R O14R 1.393(12) . ?
Cl1R O12R 1.401(10) . ?
Cl1R O11R 1.410(10) . ?
Cl1R O13R 1.480(12) . ?
Cl1T O14T 1.456(11) . ?
Cl1T O13T 1.463(12) . ?
Cl1T O12T 1.470(11) . ?
Cl1T O11T 1.482(12) . ?
Cl1U O11U 1.429(9) . ?
Cl1U O14U 1.435(8) . ?
Cl1U O13U 1.451(9) . ?
Cl1U O12U 1.473(9) . ?
Cl1V O12V 1.395(9) . ?
Cl1V O13V 1.442(8) . ?
Cl1V O14V 1.447(9) . ?
Cl1V O11V 1.454(8) . ?
Cl1W O14W 1.409(10) . ?
Cl1W O11W 1.415(11) . ?
Cl1W O12W 1.421(10) . ?
Cl1W O13W 1.464(11) . ?
Cl1X O13X 1.411(9) . ?
Cl1X O11X 1.462(8) . ?
Cl1X O14X 1.466(9) . ?
Cl1X O12X 1.473(10) . ?
Cl1Y O14Y 1.347(12) . ?
Cl1Y O13Y 1.407(10) . ?
Cl1Y O11Y 1.418(11) . ?
Cl1Y O12Y 1.520(12) . ?
Cl1Z O13Z 1.427(12) . ?
Cl1Z O14Z 1.428(12) . ?
Cl1Z O12Z 1.452(11) . ?
Cl1Z O11Z 1.493(13) . ?
C11S N12S 1.39(2) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
N12S O14S 1.175(17) . ?
N12S O13S 1.315(19) . ?
C21S N22S 1.513(18) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
N22S O23S 1.189(14) . ?
N22S O24S 1.235(13) . ?
C31S N32S 1.69(2) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
N32S O34S 1.181(16) . ?
N32S O33S 1.280(18) . ?
C41S N42S 1.382(17) . ?
C41S H41A 0.9800 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
N42S O44S 1.210(13) . ?
N42S O43S 1.271(15) . ?
C51S N52S 1.46(2) . ?
C51S H51A 0.9800 . ?
C51S H51B 0.9800 . ?
C51S H51C 0.9800 . ?
N52S O53S 1.216(17) . ?
N52S O54S 1.227(18) . ?

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
_geom_angle_publ_flag

N22E Zn1 N31D 91.4(4) . . ?
N22E Zn1 N22A 95.2(3) . . ?
N31D Zn1 N22A 170.7(4) . . ?
N22E Zn1 N11A 100.3(4) . . ?
N31D Zn1 N11A 94.2(4) . . ?
N22A Zn1 N11A 78.1(4) . . ?
N22E Zn1 N11E 78.2(4) . . ?
N31D Zn1 N11E 89.9(4) . . ?
N22A Zn1 N11E 97.8(3) . . ?
N11A Zn1 N11E 175.6(4) . . ?
N22E Zn1 N42D 165.7(4) . . ?
N31D Zn1 N42D 78.6(4) . . ?
N22A Zn1 N42D 96.0(4) . . ?
N11A Zn1 N42D 90.7(4) . . ?
N11E Zn1 N42D 91.5(4) . . ?
N11B Zn2 N42A 93.2(4) . . ?
N11B Zn2 N22F 167.6(3) . . ?
N42A Zn2 N22F 95.4(3) . . ?
N11B Zn2 N11F 92.2(3) . . ?
N42A Zn2 N11F 101.6(3) . . ?
N22F Zn2 N11F 77.3(3) . . ?
N11B Zn2 N31A 91.7(3) . . ?
N42A Zn2 N31A 75.7(3) . . ?
N22F Zn2 N31A 99.1(3) . . ?
N11F Zn2 N31A 175.3(4) . . ?
N11B Zn2 N22B 74.4(3) . . ?
N42A Zn2 N22B 165.5(3) . . ?
N22F Zn2 N22B 98.0(3) . . ?
N11F Zn2 N22B 86.8(3) . . ?
N31A Zn2 N22B 96.7(3) . . ?
N22G Zn3 N22C 96.3(4) . . ?
N22G Zn3 N11G 76.3(3) . . ?
N22C Zn3 N11G 102.2(3) . . ?
N22G Zn3 N31B 92.6(3) . . ?
N22C Zn3 N31B 168.4(3) . . ?
N11G Zn3 N31B 87.1(3) . . ?
N22G Zn3 N11C 105.3(3) . . ?
N22C Zn3 N11C 77.2(4) . . ?
N11G Zn3 N11C 178.4(3) . . ?
N31B Zn3 N11C 93.2(3) . . ?
N22G Zn3 N42B 162.3(3) . . ?
N22C Zn3 N42B 97.8(3) . . ?
N11G Zn3 N42B 90.2(3) . . ?
N31B Zn3 N42B 75.1(3) . . ?
N11C Zn3 N42B 88.3(3) . . ?
N11H Zn4 N31C 175.1(4) . . ?
N11H Zn4 N11D 92.5(4) . . ?
N31C Zn4 N11D 92.5(4) . . ?
N11H Zn4 N42C 101.8(4) . . ?
N31C Zn4 N42C 77.8(4) . . ?
N11D Zn4 N42C 92.1(4) . . ?
N11H Zn4 N22D 86.2(4) . . ?
N31C Zn4 N22D 95.2(4) . . ?
N11D Zn4 N22D 76.6(3) . . ?
N42C Zn4 N22D 166.5(4) . . ?
N11H Zn4 N22H 78.3(4) . . ?
N31C Zn4 N22H 96.8(4) . . ?
N11D Zn4 N22H 170.5(4) . . ?
N42C Zn4 N22H 91.8(3) . . ?
N22D Zn4 N22H 100.5(3) . . ?
N22I Zn5 N31E 103.6(3) . . ?
N22I Zn5 N11I 76.5(3) . . ?
N31E Zn5 N11I 177.5(3) . . ?
N22I Zn5 N11L 92.6(3) . . ?
N31E Zn5 N11L 92.1(3) . . ?
N11I Zn5 N11L 90.4(3) . . ?
N22I Zn5 N22L 162.4(3) . . ?
N31E Zn5 N22L 90.1(3) . . ?
N11I Zn5 N22L 90.2(3) . . ?
N11L Zn5 N22L 75.8(3) . . ?
N22I Zn5 N42E 95.3(4) . . ?
N31E Zn5 N42E 78.4(3) . . ?
N11I Zn5 N42E 99.0(3) . . ?
N11L Zn5 N42E 168.9(3) . . ?
N22L Zn5 N42E 98.2(3) . . ?
N42F Zn6 N42I 96.4(3) . . ?
N42F Zn6 N22J 159.6(4) . . ?
N42I Zn6 N22J 100.0(4) . . ?
N42F Zn6 N11J 90.2(4) . . ?
N42I Zn6 N11J 168.2(4) . . ?
N22J Zn6 N11J 75.9(4) . . ?
N42F Zn6 N31I 103.0(4) . . ?
N42I Zn6 N31I 76.0(4) . . ?
N22J Zn6 N31I 92.7(4) . . ?
N11J Zn6 N31I 93.1(4) . . ?
N42F Zn6 N31F 76.3(4) . . ?
N42I Zn6 N31F 100.1(3) . . ?
N22J Zn6 N31F 88.9(4) . . ?
N11J Zn6 N31F 90.9(3) . . ?
N31I Zn6 N31F 175.9(3) . . ?
N42G Zn7 N22K 94.6(3) . . ?
N42G Zn7 N31G 75.8(3) . . ?
N22K Zn7 N31G 101.4(3) . . ?
N42G Zn7 N31J 170.3(4) . . ?
N22K Zn7 N31J 91.8(3) . . ?
N31G Zn7 N31J 95.7(4) . . ?
N42G Zn7 N11K 103.1(3) . . ?
N22K Zn7 N11K 76.3(3) . . ?
N31G Zn7 N11K 177.4(3) . . ?
N31J Zn7 N11K 85.5(4) . . ?
N42G Zn7 N42J 99.1(3) . . ?
N22K Zn7 N42J 163.7(4) . . ?
N31G Zn7 N42J 90.5(4) . . ?
N31J Zn7 N42J 75.9(4) . . ?
N11K Zn7 N42J 92.0(4) . . ?
N31K Zn8 N31H 175.0(4) . . ?
N31K Zn8 N42K 78.9(3) . . ?
N31H Zn8 N42K 98.0(3) . . ?
N31K Zn8 N31L 97.8(3) . . ?
N31H Zn8 N31L 85.7(3) . . ?
N42K Zn8 N31L 173.6(3) . . ?
N31K Zn8 N42H 99.5(3) . . ?
N31H Zn8 N42H 76.8(3) . . ?
N42K Zn8 N42H 94.1(3) . . ?
N31L Zn8 N42H 91.8(3) . . ?
N31K Zn8 N42L 89.1(3) . . ?
N31H Zn8 N42L 95.3(3) . . ?
N42K Zn8 N42L 100.7(3) . . ?
N31L Zn8 N42L 73.7(3) . . ?
N42H Zn8 N42L 164.1(3) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Zn1 125.5(5) . . ?
C16A N11A Zn1 114.3(5) . . ?
N11A C12A C13A 120.0 . . ?
N11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A C23A 124.2(8) . . ?
N11A C16A C23A 115.8(8) . . ?
C26A N21A C25A 128.1(9) . . ?
C26A N21A N22A 122.8(9) . . ?
C25A N21A N22A 108.0 . . ?
C23A N22A N21A 108.0 . . ?
C23A N22A Zn1 111.0(5) . . ?
N21A N22A Zn1 139.5(5) . . ?
C16A C23A N22A 119.8(8) . . ?
C16A C23A C24A 132.1(8) . . ?
N22A C23A C24A 108.0 . . ?
C25A C24A C23A 108.0 . . ?
C25A C24A H24A 126.0 . . ?
C23A C24A H24A 126.0 . . ?
C24A C25A N21A 108.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C25A H25A 126.0 . . ?
N21A C26A C51A 109.0(12) . . ?
N21A C26A H26A 109.9 . . ?
C51A C26A H26A 109.9 . . ?
N21A C26A H26B 109.9 . . ?
C51A C26A H26B 109.9 . . ?
H26A C26A H26B 108.3 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Zn2 124.6(5) . . ?
C36A N31A Zn2 115.1(5) . . ?
N31A C32A C33A 120.0 . . ?
N31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C43A C36A C35A 122.2(8) . . ?
C43A C36A N31A 117.8(8) . . ?
C35A C36A N31A 120.0 . . ?
C46A N41A C45A 125.2(9) . . ?
C46A N41A N42A 126.8(9) . . ?
C45A N41A N42A 108.0 . . ?
N41A N42A C43A 108.0 . . ?
N41A N42A Zn2 136.1(5) . . ?
C43A N42A Zn2 115.6(5) . . ?
C36A C43A C44A 136.5(8) . . ?
C36A C43A N42A 115.5(8) . . ?
C44A C43A N42A 108.0 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
N41A C45A C44A 108.0 . . ?
N41A C45A H45A 126.0 . . ?
C44A C45A H45A 126.0 . . ?
N41A C46A C54A 114.3(12) . . ?
N41A C46A H46A 108.7 . . ?
C54A C46A H46A 108.7 . . ?
N41A C46A H46B 108.7 . . ?
C54A C46A H46B 108.7 . . ?
H46A C46A H46B 107.6 . . ?
C26A C51A O55A 114.1(9) . . ?
C26A C51A C52A 137.8(9) . . ?
O55A C51A C52A 108.0 . . ?
C53A C52A C51A 108.0 . . ?
C53A C52A H52A 126.0 . . ?
C51A C52A H52A 126.0 . . ?
C54A C53A C52A 108.0 . . ?
C54A C53A H53A 126.0 . . ?
C52A C53A H53A 126.0 . . ?
C53A C54A O55A 108.0 . . ?
C53A C54A C46A 134.8(8) . . ?
O55A C54A C46A 117.1(9) . . ?
C51A O55A C54A 108.0 . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Zn2 122.6(5) . . ?
C16B N11B Zn2 117.4(5) . . ?
N11B C12B C13B 120.0 . . ?
N11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C23B C16B C15B 122.7(8) . . ?
C23B C16B N11B 117.2(8) . . ?
C15B C16B N11B 120.0 . . ?
C26B N21B N22B 125.6(9) . . ?
C26B N21B C25B 126.1(9) . . ?
N22B N21B C25B 108.0 . . ?
C23B N22B N21B 108.0 . . ?
C23B N22B Zn2 113.8(5) . . ?
N21B N22B Zn2 137.8(5) . . ?
C16B C23B C24B 134.8(8) . . ?
C16B C23B N22B 117.0(8) . . ?
C24B C23B N22B 108.0 . . ?
C23B C24B C25B 108.0 . . ?
C23B C24B H24B 126.0 . . ?
C25B C24B H24B 126.0 . . ?
N21B C25B C24B 108.0 . . ?
N21B C25B H25B 126.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C26B C51B 109.9(12) . . ?
N21B C26B H26C 109.7 . . ?
C51B C26B H26C 109.7 . . ?
N21B C26B H26D 109.7 . . ?
C51B C26B H26D 109.7 . . ?
H26C C26B H26D 108.2 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Zn3 123.3(5) . . ?
C36B N31B Zn3 116.4(4) . . ?
C33B C32B N31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
N31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C43B C36B C35B 123.9(7) . . ?
C43B C36B N31B 116.0(7) . . ?
C35B C36B N31B 120.0 . . ?
C46B N41B N42B 122.0(9) . . ?
C46B N41B C45B 128.9(9) . . ?
N42B N41B C45B 108.0 . . ?
N41B N42B C43B 108.0 . . ?
N41B N42B Zn3 140.1(5) . . ?
C43B N42B Zn3 110.7(5) . . ?
C36B C43B N42B 120.6(8) . . ?
C36B C43B C44B 131.4(8) . . ?
N42B C43B C44B 108.0 . . ?
C45B C44B C43B 108.0 . . ?
C45B C44B H44B 126.0 . . ?
C43B C44B H44B 126.0 . . ?
C44B C45B N41B 108.0 . . ?
C44B C45B H45B 126.0 . . ?
N41B C45B H45B 126.0 . . ?
N41B C46B C54B 111.0(10) . . ?
N41B C46B H46C 109.4 . . ?
C54B C46B H46C 109.4 . . ?
N41B C46B H46D 109.4 . . ?
C54B C46B H46D 109.4 . . ?
H46C C46B H46D 108.0 . . ?
O55B C51B C52B 108.0 . . ?
O55B C51B C26B 118.6(8) . . ?
C52B C51B C26B 133.4(8) . . ?
C53B C52B C51B 108.0 . . ?
C53B C52B H52B 126.0 . . ?
C51B C52B H52B 126.0 . . ?
C52B C53B C54B 108.0 . . ?
C52B C53B H53B 126.0 . . ?
C54B C53B H53B 126.0 . . ?
O55B C54B C53B 108.0 . . ?
O55B C54B C46B 118.4(8) . . ?
C53B C54B C46B 133.5(8) . . ?
C51B O55B C54B 108.0 . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Zn3 124.5(5) . . ?
C16C N11C Zn3 113.9(5) . . ?
C13C C12C N11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
N11C C12C H12C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C C23C 123.1(8) . . ?
N11C C16C C23C 116.8(8) . . ?
C26C N21C N22C 123.4(9) . . ?
C26C N21C C25C 128.4(10) . . ?
N22C N21C C25C 108.0 . . ?
C23C N22C N21C 108.0 . . ?
C23C N22C Zn3 113.1(5) . . ?
N21C N22C Zn3 138.8(5) . . ?
C16C C23C N22C 117.9(8) . . ?
C16C C23C C24C 134.1(8) . . ?
N22C C23C C24C 108.0 . . ?
C23C C24C C25C 108.0 . . ?
C23C C24C H24C 126.0 . . ?
C25C C24C H24C 126.0 . . ?
C24C C25C N21C 108.0 . . ?
C24C C25C H25C 126.0 . . ?
N21C C25C H25C 126.0 . . ?
N21C C26C C51C 113.1(12) . . ?
N21C C26C H26E 109.0 . . ?
C51C C26C H26E 109.0 . . ?
N21C C26C H26F 109.0 . . ?
C51C C26C H26F 109.0 . . ?
H26E C26C H26F 107.8 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Zn4 125.4(6) . . ?
C36C N31C Zn4 114.6(6) . . ?
N31C C32C C33C 120.0 . . ?
N31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C C43C 122.7(9) . . ?
N31C C36C C43C 117.2(9) . . ?
N42C N41C C45C 108.0 . . ?
N42C N41C C46C 123.9(9) . . ?
C45C N41C C46C 128.0(9) . . ?
N41C N42C C43C 108.0 . . ?
N41C N42C Zn4 139.4(6) . . ?
C43C N42C Zn4 112.5(6) . . ?
C36C C43C N42C 117.8(9) . . ?
C36C C43C C44C 134.2(9) . . ?
N42C C43C C44C 108.0 . . ?
C45C C44C C43C 108.0 . . ?
C45C C44C H44C 126.0 . . ?
C43C C44C H44C 126.0 . . ?
C44C C45C N41C 108.0 . . ?
C44C C45C H45C 126.0 . . ?
N41C C45C H45C 126.0 . . ?
C54C C46C N41C 111.6(12) . . ?
C54C C46C H46E 109.3 . . ?
N41C C46C H46E 109.3 . . ?
C54C C46C H46F 109.3 . . ?
N41C C46C H46F 109.3 . . ?
H46E C46C H46F 108.0 . . ?
O55C C51C C52C 108.0 . . ?
O55C C51C C26C 115.5(9) . . ?
C52C C51C C26C 136.5(9) . . ?
C53C C52C C51C 108.0 . . ?
C53C C52C H52C 126.0 . . ?
C51C C52C H52C 126.0 . . ?
C52C C53C C54C 108.0 . . ?
C52C C53C H53C 126.0 . . ?
C54C C53C H53C 126.0 . . ?
O55C C54C C53C 108.0 . . ?
O55C C54C C46C 116.4(9) . . ?
C53C C54C C46C 135.3(9) . . ?
C54C O55C C51C 108.0 . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Zn4 124.2(5) . . ?
C16D N11D Zn4 115.7(5) . . ?
C13D C12D N11D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
N11D C12D H12D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C23D C16D C15D 123.2(8) . . ?
C23D C16D N11D 116.8(8) . . ?
C15D C16D N11D 120.0 . . ?
C25D N21D N22D 108.0 . . ?
C25D N21D C26D 130.3(9) . . ?
N22D N21D C26D 121.6(9) . . ?
C23D N22D N21D 108.0 . . ?
C23D N22D Zn4 112.3(5) . . ?
N21D N22D Zn4 139.5(5) . . ?
C16D C23D C24D 133.4(8) . . ?
C16D C23D N22D 118.6(8) . . ?
C24D C23D N22D 108.0 . . ?
C23D C24D C25D 108.0 . . ?
C23D C24D H24D 126.0 . . ?
C25D C24D H24D 126.0 . . ?
N21D C25D C24D 108.0 . . ?
N21D C25D H25D 126.0 . . ?
C24D C25D H25D 126.0 . . ?
C51D C26D N21D 109.2(12) . . ?
C51D C26D H26G 109.8 . . ?
N21D C26D H26G 109.8 . . ?
C51D C26D H26H 109.8 . . ?
N21D C26D H26H 109.8 . . ?
H26G C26D H26H 108.3 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Zn1 124.7(6) . . ?
C36D N31D Zn1 115.3(6) . . ?
C33D C32D N31D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
N31D C32D H32D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C33D C34D C35D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C35D C36D N31D 120.0 . . ?
C35D C36D C43D 124.5(9) . . ?
N31D C36D C43D 115.4(9) . . ?
C46D N41D C45D 130.6(10) . . ?
C46D N41D N42D 120.8(10) . . ?
C45D N41D N42D 108.0 . . ?
C43D N42D N41D 108.0 . . ?
C43D N42D Zn1 108.7(6) . . ?
N41D N42D Zn1 142.6(6) . . ?
N42D C43D C44D 108.0 . . ?
N42D C43D C36D 120.5(9) . . ?
C44D C43D C36D 131.1(9) . . ?
C43D C44D C45D 108.0 . . ?
C43D C44D H44D 126.0 . . ?
C45D C44D H44D 126.0 . . ?
N41D C45D C44D 108.0 . . ?
N41D C45D H45D 126.0 . . ?
C44D C45D H45D 126.0 . . ?
N41D C46D C54D 101.8(11) . . ?
N41D C46D H46G 111.4 . . ?
C54D C46D H46G 111.4 . . ?
N41D C46D H46H 111.4 . . ?
C54D C46D H46H 111.4 . . ?
H46G C46D H46H 109.3 . . ?
C52D C51D O55D 108.0 . . ?
C52D C51D C26D 132.9(10) . . ?
O55D C51D C26D 118.8(10) . . ?
C51D C52D C53D 108.0 . . ?
C51D C52D H52D 126.0 . . ?
C53D C52D H52D 126.0 . . ?
C54D C53D C52D 108.0 . . ?
C54D C53D H53D 126.0 . . ?
C52D C53D H53D 126.0 . . ?
O55D C54D C53D 108.0 . . ?
O55D C54D C46D 110.7(9) . . ?
C53D C54D C46D 141.1(9) . . ?
C54D O55D C51D 108.0 . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Zn1 126.4(5) . . ?
C16E N11E Zn1 113.6(5) . . ?
C13E C12E N11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
N11E C12E H12E 120.0 . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C13E C14E C15E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C16E C15E C14E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C15E C16E N11E 120.0 . . ?
C15E C16E C23E 122.8(7) . . ?
N11E C16E C23E 117.2(7) . . ?
C26E N21E C25E 126.0(9) . . ?
C26E N21E N22E 126.0(9) . . ?
C25E N21E N22E 108.0 . . ?
C23E N22E N21E 108.0 . . ?
C23E N22E Zn1 113.2(5) . . ?
N21E N22E Zn1 138.5(5) . . ?
C16E C23E C24E 134.4(8) . . ?
C16E C23E N22E 117.6(8) . . ?
C24E C23E N22E 108.0 . . ?
C23E C24E C25E 108.0 . . ?
C23E C24E H24E 126.0 . . ?
C25E C24E H24E 126.0 . . ?
N21E C25E C24E 108.0 . . ?
N21E C25E H25E 126.0 . . ?
C24E C25E H25E 126.0 . . ?
N21E C26E C51E 108.9(11) . . ?
N21E C26E H26I 109.9 . . ?
C51E C26E H26I 109.9 . . ?
N21E C26E H26J 109.9 . . ?
C51E C26E H26J 109.9 . . ?
H26I C26E H26J 108.3 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Zn5 125.3(5) . . ?
C36E N31E Zn5 114.6(5) . . ?
N31E C32E C33E 120.0 . . ?
N31E C32E H32E 120.0 . . ?
C33E C32E H32E 120.0 . . ?
C34E C33E C32E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C33E C34E C35E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C34E C35E C36E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C35E C36E N31E 120.0 . . ?
C35E C36E C43E 122.8(7) . . ?
N31E C36E C43E 117.0(7) . . ?
C46E N41E N42E 124.1(9) . . ?
C46E N41E C45E 127.4(9) . . ?
N42E N41E C45E 108.0 . . ?
N41E N42E C43E 108.0 . . ?
N41E N42E Zn5 141.8(5) . . ?
C43E N42E Zn5 110.0(5) . . ?
C36E C43E N42E 119.1(7) . . ?
C36E C43E C44E 132.9(7) . . ?
N42E C43E C44E 108.0 . . ?
C45E C44E C43E 108.0 . . ?
C45E C44E H44E 126.0 . . ?
C43E C44E H44E 126.0 . . ?
C44E C45E N41E 108.0 . . ?
C44E C45E H45E 126.0 . . ?
N41E C45E H45E 126.0 . . ?
N41E C46E C54E 107.2(10) . . ?
N41E C46E H46I 110.3 . . ?
C54E C46E H46I 110.3 . . ?
N41E C46E H46J 110.3 . . ?
C54E C46E H46J 110.3 . . ?
H46I C46E H46J 108.5 . . ?
C52E C51E O55E 108.0 . . ?
C52E C51E C26E 135.1(8) . . ?
O55E C51E C26E 116.9(8) . . ?
C51E C52E C53E 108.0 . . ?
C51E C52E H52E 126.0 . . ?
C53E C52E H52E 126.0 . . ?
C52E C53E C54E 108.0 . . ?
C52E C53E H53E 126.0 . . ?
C54E C53E H53E 126.0 . . ?
C46E C54E O55E 113.7(8) . . ?
C46E C54E C53E 138.0(8) . . ?
O55E C54E C53E 108.0 . . ?
C54E O55E C51E 108.0 . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Zn2 126.8(5) . . ?
C16F N11F Zn2 113.1(5) . . ?
C13F C12F N11F 120.0 . . ?
C13F C12F H12F 120.0 . . ?
N11F C12F H12F 120.0 . . ?
C12F C13F C14F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C15F C14F C13F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C23F C16F C15F 121.6(7) . . ?
C23F C16F N11F 118.4(7) . . ?
C15F C16F N11F 120.0 . . ?
N22F N21F C25F 108.0 . . ?
N22F N21F C26F 120.9(9) . . ?
C25F N21F C26F 130.0(9) . . ?
C23F N22F N21F 108.0 . . ?
C23F N22F Zn2 111.8(5) . . ?
N21F N22F Zn2 140.2(5) . . ?
C16F C23F C24F 132.8(8) . . ?
C16F C23F N22F 119.2(8) . . ?
C24F C23F N22F 108.0 . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F H24F 126.0 . . ?
C23F C24F H24F 126.0 . . ?
C24F C25F N21F 108.0 . . ?
C24F C25F H25F 126.0 . . ?
N21F C25F H25F 126.0 . . ?
C51F C26F N21F 113.5(11) . . ?
C51F C26F H26K 108.9 . . ?
N21F C26F H26K 108.9 . . ?
C51F C26F H26L 108.9 . . ?
N21F C26F H26L 108.9 . . ?
H26K C26F H26L 107.7 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Zn6 126.9(5) . . ?
C36F N31F Zn6 112.8(5) . . ?
C33F C32F N31F 120.0 . . ?
C33F C32F H32F 120.0 . . ?
N31F C32F H32F 120.0 . . ?
C32F C33F C34F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C35F C34F C33F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C43F C36F C35F 122.3(8) . . ?
C43F C36F N31F 117.7(8) . . ?
C35F C36F N31F 120.0 . . ?
N42F N41F C45F 108.0 . . ?
N42F N41F C46F 124.4(9) . . ?
C45F N41F C46F 127.4(9) . . ?
N41F N42F C43F 108.0 . . ?
N41F N42F Zn6 136.5(6) . . ?
C43F N42F Zn6 114.9(6) . . ?
C36F C43F C44F 134.6(8) . . ?
C36F C43F N42F 117.4(8) . . ?
C44F C43F N42F 108.0 . . ?
C43F C44F C45F 108.0 . . ?
C43F C44F H44F 126.0 . . ?
C45F C44F H44F 126.0 . . ?
C44F C45F N41F 108.0 . . ?
C44F C45F H45F 126.0 . . ?
N41F C45F H45F 126.0 . . ?
N41F C46F C54F 112.5(11) . . ?
N41F C46F H46K 109.1 . . ?
C54F C46F H46K 109.1 . . ?
N41F C46F H46L 109.1 . . ?
C54F C46F H46L 109.1 . . ?
H46K C46F H46L 107.8 . . ?
C26F C51F C52F 135.3(9) . . ?
C26F C51F O55F 116.6(8) . . ?
C52F C51F O55F 108.0 . . ?
C53F C52F C51F 108.0 . . ?
C53F C52F H52F 126.0 . . ?
C51F C52F H52F 126.0 . . ?
C52F C53F C54F 108.0 . . ?
C52F C53F H53F 126.0 . . ?
C54F C53F H53F 126.0 . . ?
O55F C54F C53F 108.0 . . ?
O55F C54F C46F 115.7(9) . . ?
C53F C54F C46F 136.2(9) . . ?
C54F O55F C51F 108.0 . . ?
C12G N11G C16G 120.0 . . ?
C12G N11G Zn3 127.0(4) . . ?
C16G N11G Zn3 112.8(4) . . ?
C13G C12G N11G 120.0 . . ?
C13G C12G H12G 120.0 . . ?
N11G C12G H12G 120.0 . . ?
C14G C13G C12G 120.0 . . ?
C14G C13G H13G 120.0 . . ?
C12G C13G H13G 120.0 . . ?
C15G C14G C13G 120.0 . . ?
C15G C14G H14G 120.0 . . ?
C13G C14G H14G 120.0 . . ?
C14G C15G C16G 120.0 . . ?
C14G C15G H15G 120.0 . . ?
C16G C15G H15G 120.0 . . ?
C23G C16G C15G 120.8(6) . . ?
C23G C16G N11G 119.1(6) . . ?
C15G C16G N11G 120.0 . . ?
C26G N21G N22G 123.3(8) . . ?
C26G N21G C25G 128.4(8) . . ?
N22G N21G C25G 108.0 . . ?
N21G N22G C23G 108.0 . . ?
N21G N22G Zn3 136.4(5) . . ?
C23G N22G Zn3 114.5(5) . . ?
C16G C23G C24G 136.5(7) . . ?
C16G C23G N22G 115.4(7) . . ?
C24G C23G N22G 108.0 . . ?
C25G C24G C23G 108.0 . . ?
C25G C24G H24G 126.0 . . ?
C23G C24G H24G 126.0 . . ?
C24G C25G N21G 108.0 . . ?
C24G C25G H25G 126.0 . . ?
N21G C25G H25G 126.0 . . ?
N21G C26G C51G 116.4(10) . . ?
N21G C26G H26M 108.2 . . ?
C51G C26G H26M 108.2 . . ?
N21G C26G H26N 108.2 . . ?
C51G C26G H26N 108.2 . . ?
H26M C26G H26N 107.3 . . ?
C32G N31G C36G 120.0 . . ?
C32G N31G Zn7 123.4(5) . . ?
C36G N31G Zn7 116.6(5) . . ?
C33G C32G N31G 120.0 . . ?
C33G C32G H32G 120.0 . . ?
N31G C32G H32G 120.0 . . ?
C32G C33G C34G 120.0 . . ?
C32G C33G H33G 120.0 . . ?
C34G C33G H33G 120.0 . . ?
C33G C34G C35G 120.0 . . ?
C33G C34G H34G 120.0 . . ?
C35G C34G H34G 120.0 . . ?
C36G C35G C34G 120.0 . . ?
C36G C35G H35G 120.0 . . ?
C34G C35G H35G 120.0 . . ?
C43G C36G C35G 126.4(7) . . ?
C43G C36G N31G 113.5(7) . . ?
C35G C36G N31G 120.0 . . ?
C46G N41G C45G 129.1(8) . . ?
C46G N41G N42G 122.7(8) . . ?
C45G N41G N42G 108.0 . . ?
N41G N42G C43G 108.0 . . ?
N41G N42G Zn7 138.3(5) . . ?
C43G N42G Zn7 113.4(5) . . ?
C36G C43G C44G 131.8(7) . . ?
C36G C43G N42G 120.2(7) . . ?
C44G C43G N42G 108.0 . . ?
C45G C44G C43G 108.0 . . ?
C45G C44G H44G 126.0 . . ?
C43G C44G H44G 126.0 . . ?
C44G C45G N41G 108.0 . . ?
C44G C45G H45G 126.0 . . ?
N41G C45G H45G 126.0 . . ?
N41G C46G C54G 111.2(11) . . ?
N41G C46G H46M 109.4 . . ?
C54G C46G H46M 109.4 . . ?
N41G C46G H46N 109.4 . . ?
C54G C46G H46N 109.4 . . ?
H46M C46G H46N 108.0 . . ?
C52G C51G O55G 108.0 . . ?
C52G C51G C26G 137.2(8) . . ?
O55G C51G C26G 114.8(8) . . ?
C53G C52G C51G 108.0 . . ?
C53G C52G H52G 126.0 . . ?
C51G C52G H52G 126.0 . . ?
C52G C53G C54G 108.0 . . ?
C52G C53G H53G 126.0 . . ?
C54G C53G H53G 126.0 . . ?
C53G C54G O55G 108.0 . . ?
C53G C54G C46G 135.2(8) . . ?
O55G C54G C46G 116.7(8) . . ?
C54G O55G C51G 108.0 . . ?
C12H N11H C16H 120.0 . . ?
C12H N11H Zn4 123.6(5) . . ?
C16H N11H Zn4 115.0(5) . . ?
C13H C12H N11H 120.0 . . ?
C13H C12H H12H 120.0 . . ?
N11H C12H H12H 120.0 . . ?
C12H C13H C14H 120.0 . . ?
C12H C13H H13H 120.0 . . ?
C14H C13H H13H 120.0 . . ?
C15H C14H C13H 120.0 . . ?
C15H C14H H14H 120.0 . . ?
C13H C14H H14H 120.0 . . ?
C14H C15H C16H 120.0 . . ?
C14H C15H H15H 120.0 . . ?
C16H C15H H15H 120.0 . . ?
C15H C16H N11H 120.0 . . ?
C15H C16H C23H 123.6(7) . . ?
N11H C16H C23H 116.4(7) . . ?
C26H N21H N22H 124.3(9) . . ?
C26H N21H C25H 127.7(9) . . ?
N22H N21H C25H 108.0 . . ?
N21H N22H C23H 108.0 . . ?
N21H N22H Zn4 140.9(5) . . ?
C23H N22H Zn4 110.0(5) . . ?
C16H C23H N22H 118.9(8) . . ?
C16H C23H C24H 133.1(8) . . ?
N22H C23H C24H 108.0 . . ?
C25H C24H C23H 108.0 . . ?
C25H C24H H24H 126.0 . . ?
C23H C24H H24H 126.0 . . ?
C24H C25H N21H 108.0 . . ?
C24H C25H H25H 126.0 . . ?
N21H C25H H25H 126.0 . . ?
N21H C26H C51H 107.0(11) . . ?
N21H C26H H26O 110.3 . . ?
C51H C26H H26O 110.3 . . ?
N21H C26H H26P 110.3 . . ?
C51H C26H H26P 110.3 . . ?
H26O C26H H26P 108.6 . . ?
C32H N31H C36H 120.0 . . ?
C32H N31H Zn8 124.3(4) . . ?
C36H N31H Zn8 115.3(4) . . ?
N31H C32H C33H 120.0 . . ?
N31H C32H H32H 120.0 . . ?
C33H C32H H32H 120.0 . . ?
C34H C33H C32H 120.0 . . ?
C34H C33H H33H 120.0 . . ?
C32H C33H H33H 120.0 . . ?
C33H C34H C35H 120.0 . . ?
C33H C34H H34H 120.0 . . ?
C35H C34H H34H 120.0 . . ?
C36H C35H C34H 120.0 . . ?
C36H C35H H35H 120.0 . . ?
C34H C35H H35H 120.0 . . ?
C43H C36H C35H 122.6(7) . . ?
C43H C36H N31H 117.3(7) . . ?
C35H C36H N31H 120.0 . . ?
C45H N41H N42H 108.0 . . ?
C45H N41H C46H 129.1(8) . . ?
N42H N41H C46H 122.0(8) . . ?
C43H N42H N41H 108.0 . . ?
C43H N42H Zn8 110.9(5) . . ?
N41H N42H Zn8 138.6(5) . . ?
C36H C43H N42H 118.2(7) . . ?
C36H C43H C44H 133.7(7) . . ?
N42H C43H C44H 108.0 . . ?
C45H C44H C43H 108.0 . . ?
C45H C44H H44H 126.0 . . ?
C43H C44H H44H 126.0 . . ?
C44H C45H N41H 108.0 . . ?
C44H C45H H45H 126.0 . . ?
N41H C45H H45H 126.0 . . ?
N41H C46H C54H 106.1(10) . . ?
N41H C46H H46O 110.5 . . ?
C54H C46H H46O 110.5 . . ?
N41H C46H H46P 110.5 . . ?
C54H C46H H46P 110.5 . . ?
H46O C46H H46P 108.7 . . ?
C52H C51H O55H 108.0 . . ?
C52H C51H C26H 135.4(8) . . ?
O55H C51H C26H 116.5(8) . . ?
C51H C52H C53H 108.0 . . ?
C51H C52H H52H 126.0 . . ?
C53H C52H H52H 126.0 . . ?
C54H C53H C52H 108.0 . . ?
C54H C53H H53H 126.0 . . ?
C52H C53H H53H 126.0 . . ?
C53H C54H O55H 108.0 . . ?
C53H C54H C46H 140.2(9) . . ?
O55H C54H C46H 111.8(9) . . ?
C51H O55H C54H 108.0 . . ?
C12I N11I C16I 120.0 . . ?
C12I N11I Zn5 125.6(5) . . ?
C16I N11I Zn5 114.4(5) . . ?
N11I C12I C13I 120.0 . . ?
N11I C12I H12I 120.0 . . ?
C13I C12I H12I 120.0 . . ?
C14I C13I C12I 120.0 . . ?
C14I C13I H13I 120.0 . . ?
C12I C13I H13I 120.0 . . ?
C13I C14I C15I 120.0 . . ?
C13I C14I H14I 120.0 . . ?
C15I C14I H14I 120.0 . . ?
C14I C15I C16I 120.0 . . ?
C14I C15I H15I 120.0 . . ?
C16I C15I H15I 120.0 . . ?
C23I C16I C15I 122.6(7) . . ?
C23I C16I N11I 117.3(7) . . ?
C15I C16I N11I 120.0 . . ?
C26I N21I C25I 125.3(9) . . ?
C26I N21I N22I 126.5(9) . . ?
C25I N21I N22I 108.0 . . ?
C23I N22I N21I 108.0 . . ?
C23I N22I Zn5 114.9(5) . . ?
N21I N22I Zn5 136.6(5) . . ?
C16I C23I C24I 135.4(8) . . ?
C16I C23I N22I 116.5(8) . . ?
C24I C23I N22I 108.0 . . ?
C25I C24I C23I 108.0 . . ?
C25I C24I H24I 126.0 . . ?
C23I C24I H24I 126.0 . . ?
C24I C25I N21I 108.0 . . ?
C24I C25I H25I 126.0 . . ?
N21I C25I H25I 126.0 . . ?
N21I C26I C51I 112.4(11) . . ?
N21I C26I H26Q 109.1 . . ?
C51I C26I H26Q 109.1 . . ?
N21I C26I H26R 109.1 . . ?
C51I C26I H26R 109.1 . . ?
H26Q C26I H26R 107.9 . . ?
C32I N31I C36I 120.0 . . ?
C32I N31I Zn6 125.9(5) . . ?
C36I N31I Zn6 113.4(5) . . ?
C33I C32I N31I 120.0 . . ?
C33I C32I H32I 120.0 . . ?
N31I C32I H32I 120.0 . . ?
C34I C33I C32I 120.0 . . ?
C34I C33I H33I 120.0 . . ?
C32I C33I H33I 120.0 . . ?
C33I C34I C35I 120.0 . . ?
C33I C34I H34I 120.0 . . ?
C35I C34I H34I 120.0 . . ?
C36I C35I C34I 120.0 . . ?
C36I C35I H35I 120.0 . . ?
C34I C35I H35I 120.0 . . ?
C43I C36I C35I 123.1(8) . . ?
C43I C36I N31I 116.5(8) . . ?
C35I C36I N31I 120.0 . . ?
C46I N41I C45I 129.6(9) . . ?
C46I N41I N42I 122.2(9) . . ?
C45I N41I N42I 108.0 . . ?
C43I N42I N41I 108.0 . . ?
C43I N42I Zn6 112.4(5) . . ?
N41I N42I Zn6 139.1(5) . . ?
C36I C43I N42I 119.4(8) . . ?
C36I C43I C44I 132.6(8) . . ?
N42I C43I C44I 108.0 . . ?
C45I C44I C43I 108.0 . . ?
C45I C44I H44I 126.0 . . ?
C43I C44I H44I 126.0 . . ?
N41I C45I C44I 108.0 . . ?
N41I C45I H45I 126.0 . . ?
C44I C45I H45I 126.0 . . ?
N41I C46I C54I 106.5(11) . . ?
N41I C46I H46Q 110.4 . . ?
C54I C46I H46Q 110.4 . . ?
N41I C46I H46R 110.4 . . ?
C54I C46I H46R 110.4 . . ?
H46Q C46I H46R 108.6 . . ?
O55I C51I C52I 108.0 . . ?
O55I C51I C26I 116.6(8) . . ?
C52I C51I C26I 135.2(8) . . ?
C53I C52I C51I 108.0 . . ?
C53I C52I H52I 126.0 . . ?
C51I C52I H52I 126.0 . . ?
C54I C53I C52I 108.0 . . ?
C54I C53I H53I 126.0 . . ?
C52I C53I H53I 126.0 . . ?
C53I C54I O55I 108.0 . . ?
C53I C54I C46I 138.3(8) . . ?
O55I C54I C46I 113.4(8) . . ?
C51I O55I C54I 108.0 . . ?
C12J N11J C16J 120.0 . . ?
C12J N11J Zn6 125.4(5) . . ?
C16J N11J Zn6 113.8(5) . . ?
N11J C12J C13J 120.0 . . ?
N11J C12J H12J 120.0 . . ?
C13J C12J H12J 120.0 . . ?
C12J C13J C14J 120.0 . . ?
C12J C13J H13J 120.0 . . ?
C14J C13J H13J 120.0 . . ?
C15J C14J C13J 120.0 . . ?
C15J C14J H14J 120.0 . . ?
C13J C14J H14J 120.0 . . ?
C16J C15J C14J 120.0 . . ?
C16J C15J H15J 120.0 . . ?
C14J C15J H15J 120.0 . . ?
C23J C16J C15J 121.8(8) . . ?
C23J C16J N11J 118.2(8) . . ?
C15J C16J N11J 120.0 . . ?
N22J N21J C25J 108.0 . . ?
N22J N21J C26J 125.1(9) . . ?
C25J N21J C26J 126.8(9) . . ?
N21J N22J C23J 108.0 . . ?
N21J N22J Zn6 138.5(6) . . ?
C23J N22J Zn6 113.4(5) . . ?
C16J C23J C24J 134.1(9) . . ?
C16J C23J N22J 117.9(9) . . ?
C24J C23J N22J 108.0 . . ?
C25J C24J C23J 108.0 . . ?
C25J C24J H24J 126.0 . . ?
C23J C24J H24J 126.0 . . ?
C24J C25J N21J 108.0 . . ?
C24J C25J H25J 126.0 . . ?
N21J C25J H25J 126.0 . . ?
C51J C26J N21J 115.2(12) . . ?
C51J C26J H26S 108.5 . . ?
N21J C26J H26S 108.5 . . ?
C51J C26J H26T 108.5 . . ?
N21J C26J H26T 108.5 . . ?
H26S C26J H26T 107.5 . . ?
C32J N31J C36J 120.0 . . ?
C32J N31J Zn7 125.6(5) . . ?
C36J N31J Zn7 113.7(5) . . ?
N31J C32J C33J 120.0 . . ?
N31J C32J H32J 120.0 . . ?
C33J C32J H32J 120.0 . . ?
C32J C33J C34J 120.0 . . ?
C32J C33J H33J 120.0 . . ?
C34J C33J H33J 120.0 . . ?
C33J C34J C35J 120.0 . . ?
C33J C34J H34J 120.0 . . ?
C35J C34J H34J 120.0 . . ?
C36J C35J C34J 120.0 . . ?
C36J C35J H35J 120.0 . . ?
C34J C35J H35J 120.0 . . ?
C43J C36J C35J 121.5(8) . . ?
C43J C36J N31J 118.4(8) . . ?
C35J C36J N31J 120.0 . . ?
C45J N41J N42J 108.0 . . ?
C45J N41J C46J 125.8(9) . . ?
N42J N41J C46J 124.4(9) . . ?
C43J N42J N41J 108.0 . . ?
C43J N42J Zn7 112.6(6) . . ?
N41J N42J Zn7 138.8(6) . . ?
C36J C43J C44J 133.9(9) . . ?
C36J C43J N42J 118.0(9) . . ?
C44J C43J N42J 108.0 . . ?
C45J C44J C43J 108.0 . . ?
C45J C44J H44J 126.0 . . ?
C43J C44J H44J 126.0 . . ?
C44J C45J N41J 108.0 . . ?
C44J C45J H45J 126.0 . . ?
N41J C45J H45J 126.0 . . ?
C54J C46J N41J 106.1(11) . . ?
C54J C46J H46S 110.5 . . ?
N41J C46J H46S 110.5 . . ?
C54J C46J H46T 110.5 . . ?
N41J C46J H46T 110.5 . . ?
H46S C46J H46T 108.7 . . ?
C26J C51J C52J 133.7(10) . . ?
C26J C51J O55J 118.2(10) . . ?
C52J C51J O55J 108.0 . . ?
C53J C52J C51J 108.0 . . ?
C53J C52J H52J 126.0 . . ?
C51J C52J H52J 126.0 . . ?
C52J C53J C54J 108.0 . . ?
C52J C53J H53J 126.0 . . ?
C54J C53J H53J 126.0 . . ?
O55J C54J C53J 108.0 . . ?
O55J C54J C46J 110.6(9) . . ?
C53J C54J C46J 141.3(9) . . ?
C54J O55J C51J 108.0 . . ?
C12K N11K C16K 120.0 . . ?
C12K N11K Zn7 125.2(5) . . ?
C16K N11K Zn7 114.1(5) . . ?
C13K C12K N11K 120.0 . . ?
C13K C12K H12K 120.0 . . ?
N11K C12K H12K 120.0 . . ?
C12K C13K C14K 120.0 . . ?
C12K C13K H13K 120.0 . . ?
C14K C13K H13K 120.0 . . ?
C13K C14K C15K 120.0 . . ?
C13K C14K H14K 120.0 . . ?
C15K C14K H14K 120.0 . . ?
C16K C15K C14K 120.0 . . ?
C16K C15K H15K 120.0 . . ?
C14K C15K H15K 120.0 . . ?
C23K C16K C15K 125.5(7) . . ?
C23K C16K N11K 114.4(7) . . ?
C15K C16K N11K 120.0 . . ?
N22K N21K C25K 108.0 . . ?
N22K N21K C26K 118.7(8) . . ?
C25K N21K C26K 132.7(8) . . ?
N21K N22K C23K 108.0 . . ?
N21K N22K Zn7 139.7(5) . . ?
C23K N22K Zn7 109.7(5) . . ?
C16K C23K C24K 129.9(8) . . ?
C16K C23K N22K 122.1(8) . . ?
C24K C23K N22K 108.0 . . ?
C25K C24K C23K 108.0 . . ?
C25K C24K H24K 126.0 . . ?
C23K C24K H24K 126.0 . . ?
C24K C25K N21K 108.0 . . ?
C24K C25K H25K 126.0 . . ?
N21K C25K H25K 126.0 . . ?
C51K C26K N21K 112.0(11) . . ?
C51K C26K H26U 109.2 . . ?
N21K C26K H26U 109.2 . . ?
C51K C26K H26V 109.2 . . ?
N21K C26K H26V 109.2 . . ?
H26U C26K H26V 107.9 . . ?
C32K N31K C36K 120.0 . . ?
C32K N31K Zn8 125.9(5) . . ?
C36K N31K Zn8 114.1(5) . . ?
N31K C32K C33K 120.0 . . ?
N31K C32K H32K 120.0 . . ?
C33K C32K H32K 120.0 . . ?
C34K C33K C32K 120.0 . . ?
C34K C33K H33K 120.0 . . ?
C32K C33K H33K 120.0 . . ?
C35K C34K C33K 120.0 . . ?
C35K C34K H34K 120.0 . . ?
C33K C34K H34K 120.0 . . ?
C36K C35K C34K 120.0 . . ?
C36K C35K H35K 120.0 . . ?
C34K C35K H35K 120.0 . . ?
C43K C36K C35K 123.3(7) . . ?
C43K C36K N31K 116.7(7) . . ?
C35K C36K N31K 120.0 . . ?
C46K N41K C45K 128.8(9) . . ?
C46K N41K N42K 123.0(9) . . ?
C45K N41K N42K 108.0 . . ?
N41K N42K C43K 108.0 . . ?
N41K N42K Zn8 141.8(5) . . ?
C43K N42K Zn8 110.2(5) . . ?
C36K C43K C44K 131.9(8) . . ?
C36K C43K N42K 120.1(8) . . ?
C44K C43K N42K 108.0 . . ?
C43K C44K C45K 108.0 . . ?
C43K C44K H44K 126.0 . . ?
C45K C44K H44K 126.0 . . ?
N41K C45K C44K 108.0 . . ?
N41K C45K H45K 126.0 . . ?
C44K C45K H45K 126.0 . . ?
N41K C46K C54K 109.6(10) . . ?
N41K C46K H46U 109.7 . . ?
C54K C46K H46U 109.7 . . ?
N41K C46K H46V 109.7 . . ?
C54K C46K H46V 109.7 . . ?
H46U C46K H46V 108.2 . . ?
C26K C51K C52K 138.9(8) . . ?
C26K C51K O55K 112.9(8) . . ?
C52K C51K O55K 108.0 . . ?
C51K C52K C53K 108.0 . . ?
C51K C52K H52K 126.0 . . ?
C53K C52K H52K 126.0 . . ?
C54K C53K C52K 108.0 . . ?
C54K C53K H53K 126.0 . . ?
C52K C53K H53K 126.0 . . ?
C53K C54K O55K 108.0 . . ?
C53K C54K C46K 138.8(7) . . ?
O55K C54K C46K 113.2(7) . . ?
C51K O55K C54K 108.0 . . ?
C12L N11L C16L 120.0 . . ?
C12L N11L Zn5 125.9(5) . . ?
C16L N11L Zn5 113.9(5) . . ?
N11L C12L C13L 120.0 . . ?
N11L C12L H12L 120.0 . . ?
C13L C12L H12L 120.0 . . ?
C12L C13L C14L 120.0 . . ?
C12L C13L H13L 120.0 . . ?
C14L C13L H13L 120.0 . . ?
C15L C14L C13L 120.0 . . ?
C15L C14L H14L 120.0 . . ?
C13L C14L H14L 120.0 . . ?
C14L C15L C16L 120.0 . . ?
C14L C15L H15L 120.0 . . ?
C16L C15L H15L 120.0 . . ?
C23L C16L N11L 118.1(7) . . ?
C23L C16L C15L 121.9(7) . . ?
N11L C16L C15L 120.0 . . ?
N22L N21L C25L 108.0 . . ?
N22L N21L C26L 123.9(8) . . ?
C25L N21L C26L 127.9(8) . . ?
N21L N22L C23L 108.0 . . ?
N21L N22L Zn5 136.8(5) . . ?
C23L N22L Zn5 112.1(5) . . ?
C16L C23L C24L 133.6(8) . . ?
C16L C23L N22L 118.3(8) . . ?
C24L C23L N22L 108.0 . . ?
C25L C24L C23L 108.0 . . ?
C25L C24L H24L 126.0 . . ?
C23L C24L H24L 126.0 . . ?
C24L C25L N21L 108.0 . . ?
C24L C25L H25L 126.0 . . ?
N21L C25L H25L 126.0 . . ?
C51L C26L N21L 115.0(11) . . ?
C51L C26L H26W 108.5 . . ?
N21L C26L H26W 108.5 . . ?
C51L C26L H26$ 108.5 . . ?
N21L C26L H26$ 108.5 . . ?
H26W C26L H26$ 107.5 . . ?
C32L N31L C36L 120.0 . . ?
C32L N31L Zn8 122.4(5) . . ?
C36L N31L Zn8 116.6(5) . . ?
N31L C32L C33L 120.0 . . ?
N31L C32L H32L 120.0 . . ?
C33L C32L H32L 120.0 . . ?
C32L C33L C34L 120.0 . . ?
C32L C33L H33L 120.0 . . ?
C34L C33L H33L 120.0 . . ?
C35L C34L C33L 120.0 . . ?
C35L C34L H34L 120.0 . . ?
C33L C34L H34L 120.0 . . ?
C34L C35L C36L 120.0 . . ?
C34L C35L H35L 120.0 . . ?
C36L C35L H35L 120.0 . . ?
C43L C36L C35L 123.9(8) . . ?
C43L C36L N31L 115.9(8) . . ?
C35L C36L N31L 120.0 . . ?
N42L N41L C45L 108.0 . . ?
N42L N41L C46L 121.3(8) . . ?
C45L N41L C46L 129.0(8) . . ?
C43L N42L N41L 108.0 . . ?
C43L N42L Zn8 112.0(5) . . ?
N41L N42L Zn8 138.9(5) . . ?
C36L C43L C44L 132.2(8) . . ?
C36L C43L N42L 119.6(8) . . ?
C44L C43L N42L 108.0 . . ?
C43L C44L C45L 108.0 . . ?
C43L C44L H44L 126.0 . . ?
C45L C44L H44L 126.0 . . ?
C44L C45L N41L 108.0 . . ?
C44L C45L H45L 126.0 . . ?
N41L C45L H45L 126.0 . . ?
N41L C46L C54L 102.3(10) . . ?
N41L C46L H46W 111.3 . . ?
C54L C46L H46W 111.3 . . ?
N41L C46L H46$ 111.3 . . ?
C54L C46L H46$ 111.3 . . ?
H46W C46L H46$ 109.2 . . ?
C26L C51L C52L 135.3(8) . . ?
C26L C51L O55L 116.6(8) . . ?
C52L C51L O55L 108.0 . . ?
C53L C52L C51L 108.0 . . ?
C53L C52L H52L 126.0 . . ?
C51L C52L H52L 126.0 . . ?
C52L C53L C54L 108.0 . . ?
C52L C53L H53L 126.0 . . ?
C54L C53L H53L 126.0 . . ?
O55L C54L C53L 108.0 . . ?
O55L C54L C46L 113.7(8) . . ?
C53L C54L C46L 138.1(8) . . ?
C54L O55L C51L 108.0 . . ?
N22M Zn9 N31Q 93.0(4) . . ?
N22M Zn9 N22R 96.6(3) . . ?
N31Q Zn9 N22R 164.3(4) . . ?
N22M Zn9 N11M 77.2(4) . . ?
N31Q Zn9 N11M 92.0(4) . . ?
N22R Zn9 N11M 102.2(3) . . ?
N22M Zn9 N11R 104.2(4) . . ?
N31Q Zn9 N11R 90.7(4) . . ?
N22R Zn9 N11R 74.9(4) . . ?
N11M Zn9 N11R 176.9(3) . . ?
N22M Zn9 N42Q 165.5(4) . . ?
N31Q Zn9 N42Q 76.9(4) . . ?
N22R Zn9 N42Q 95.6(4) . . ?
N11M Zn9 N42Q 92.7(4) . . ?
N11R Zn9 N42Q 86.5(4) . . ?
N11T Zn10 N11N 93.3(4) . . ?
N11T Zn10 N22T 75.2(4) . . ?
N11N Zn10 N22T 94.3(4) . . ?
N11T Zn10 N42M 99.0(4) . . ?
N11N Zn10 N42M 166.9(4) . . ?
N22T Zn10 N42M 93.3(4) . . ?
N11T Zn10 N31M 174.6(4) . . ?
N11N Zn10 N31M 91.1(3) . . ?
N22T Zn10 N31M 101.3(3) . . ?
N42M Zn10 N31M 76.9(3) . . ?
N11T Zn10 N22N 96.2(4) . . ?
N11N Zn10 N22N 76.6(4) . . ?
N22T Zn10 N22N 167.3(4) . . ?
N42M Zn10 N22N 97.4(3) . . ?
N31M Zn10 N22N 87.9(3) . . ?
N22U Zn11 N11U 76.7(3) . . ?
N22U Zn11 N22P 94.7(4) . . ?
N11U Zn11 N22P 103.5(3) . . ?
N22U Zn11 N11P 101.9(3) . . ?
N11U Zn11 N11P 178.5(3) . . ?
N22P Zn11 N11P 77.1(3) . . ?
N22U Zn11 N42N 99.0(3) . . ?
N11U Zn11 N42N 89.9(3) . . ?
N22P Zn11 N42N 162.7(3) . . ?
N11P Zn11 N42N 89.8(3) . . ?
N22U Zn11 N31N 169.7(3) . . ?
N11U Zn11 N31N 94.7(3) . . ?
N22P Zn11 N31N 92.7(3) . . ?
N11P Zn11 N31N 86.7(3) . . ?
N42N Zn11 N31N 75.1(3) . . ?
N42P Zn12 N22V 99.1(4) . . ?
N42P Zn12 N11Q 169.5(4) . . ?
N22V Zn12 N11Q 89.3(4) . . ?
N42P Zn12 N11V 104.3(4) . . ?
N22V Zn12 N11V 75.7(4) . . ?
N11Q Zn12 N11V 83.9(4) . . ?
N42P Zn12 N31P 77.3(4) . . ?
N22V Zn12 N31P 104.9(4) . . ?
N11Q Zn12 N31P 94.4(4) . . ?
N11V Zn12 N31P 178.2(4) . . ?
N42P Zn12 N22Q 95.8(4) . . ?
N22V Zn12 N22Q 160.1(4) . . ?
N11Q Zn12 N22Q 77.7(5) . . ?
N11V Zn12 N22Q 87.9(4) . . ?
N31P Zn12 N22Q 91.1(4) . . ?
N42R Zn13 N31R 77.6(3) . . ?
N42R Zn13 N22W 95.8(4) . . ?
N31R Zn13 N22W 99.7(4) . . ?
N42R Zn13 N31Z 91.9(4) . . ?
N31R Zn13 N31Z 91.7(3) . . ?
N22W Zn13 N31Z 167.4(4) . . ?
N42R Zn13 N11W 100.0(3) . . ?
N31R Zn13 N11W 175.6(4) . . ?
N22W Zn13 N11W 76.9(3) . . ?
N31Z Zn13 N11W 92.0(4) . . ?
N42R Zn13 N42Z 164.8(4) . . ?
N31R Zn13 N42Z 92.4(4) . . ?
N22W Zn13 N42Z 97.1(4) . . ?
N31Z Zn13 N42Z 76.9(4) . . ?
N11W Zn13 N42Z 90.7(4) . . ?
N11X Zn14 N42W 94.4(4) . . ?
N11X Zn14 N42T 168.2(4) . . ?
N42W Zn14 N42T 96.5(3) . . ?
N11X Zn14 N31T 97.1(4) . . ?
N42W Zn14 N31T 100.5(4) . . ?
N42T Zn14 N31T 76.4(4) . . ?
N11X Zn14 N31W 88.0(4) . . ?
N42W Zn14 N31W 76.2(4) . . ?
N42T Zn14 N31W 99.1(4) . . ?
N31T Zn14 N31W 174.2(4) . . ?
N11X Zn14 N22X 75.8(4) . . ?
N42W Zn14 N22X 165.0(4) . . ?
N42T Zn14 N22X 94.4(4) . . ?
N31T Zn14 N22X 92.0(4) . . ?
N31W Zn14 N22X 92.0(4) . . ?
N31U Zn15 N42X 91.9(4) . . ?
N31U Zn15 N42U 77.8(4) . . ?
N42X Zn15 N42U 164.8(4) . . ?
N31U Zn15 N11Y 175.7(4) . . ?
N42X Zn15 N11Y 90.8(4) . . ?
N42U Zn15 N11Y 100.2(3) . . ?
N31U Zn15 N31X 89.5(4) . . ?
N42X Zn15 N31X 77.8(4) . . ?
N42U Zn15 N31X 90.9(4) . . ?
N11Y Zn15 N31X 94.4(4) . . ?
N31U Zn15 N22Y 98.3(4) . . ?
N42X Zn15 N22Y 100.1(4) . . ?
N42U Zn15 N22Y 92.4(3) . . ?
N11Y Zn15 N22Y 77.9(3) . . ?
N31X Zn15 N22Y 172.1(4) . . ?
N31V Zn16 N31Y 174.8(4) . . ?
N31V Zn16 N11Z 96.4(4) . . ?
N31Y Zn16 N11Z 86.2(4) . . ?
N31V Zn16 N42V 78.9(4) . . ?
N31Y Zn16 N42V 99.0(4) . . ?
N11Z Zn16 N42V 172.5(4) . . ?
N31V Zn16 N42Y 98.5(3) . . ?
N31Y Zn16 N42Y 76.9(3) . . ?
N11Z Zn16 N42Y 90.9(4) . . ?
N42V Zn16 N42Y 95.6(4) . . ?
N31V Zn16 N22Z 90.9(4) . . ?
N31Y Zn16 N22Z 94.1(4) . . ?
N11Z Zn16 N22Z 76.5(4) . . ?
N42V Zn16 N22Z 97.6(4) . . ?
N42Y Zn16 N22Z 165.1(4) . . ?
C12M N11M C16M 120.0 . . ?
C12M N11M Zn9 127.2(5) . . ?
C16M N11M Zn9 112.7(5) . . ?
C13M C12M N11M 120.0 . . ?
C13M C12M H12M 120.0 . . ?
N11M C12M H12M 120.0 . . ?
C12M C13M C14M 120.0 . . ?
C12M C13M H13M 120.0 . . ?
C14M C13M H13M 120.0 . . ?
C15M C14M C13M 120.0 . . ?
C15M C14M H14M 120.0 . . ?
C13M C14M H14M 120.0 . . ?
C16M C15M C14M 120.0 . . ?
C16M C15M H15M 120.0 . . ?
C14M C15M H15M 120.0 . . ?
C23M C16M C15M 122.2(8) . . ?
C23M C16M N11M 117.7(8) . . ?
C15M C16M N11M 120.0 . . ?
C26M N21M N22M 122.7(9) . . ?
C26M N21M C25M 129.3(9) . . ?
N22M N21M C25M 108.0 . . ?
N21M N22M C23M 108.0 . . ?
N21M N22M Zn9 136.2(6) . . ?
C23M N22M Zn9 115.1(6) . . ?
C16M C23M N22M 116.5(8) . . ?
C16M C23M C24M 135.5(8) . . ?
N22M C23M C24M 108.0 . . ?
C25M C24M C23M 108.0 . . ?
C25M C24M H24M 126.0 . . ?
C23M C24M H24M 126.0 . . ?
C24M C25M N21M 108.0 . . ?
C24M C25M H25M 126.0 . . ?
N21M C25M H25M 126.0 . . ?
N21M C26M C51M 113.8(11) . . ?
N21M C26M H26$ 108.8 . . ?
C51M C26M H26$ 108.8 . . ?
N21M C26M H26 108.8 . . ?
C51M C26M H26 108.8 . . ?
H26$ C26M H26 107.7 . . ?
C32M N31M C36M 120.0 . . ?
C32M N31M Zn10 125.2(5) . . ?
C36M N31M Zn10 114.7(5) . . ?
C33M C32M N31M 120.0 . . ?
C33M C32M H32M 120.0 . . ?
N31M C32M H32M 120.0 . . ?
C32M C33M C34M 120.0 . . ?
C32M C33M H33M 120.0 . . ?
C34M C33M H33M 120.0 . . ?
C35M C34M C33M 120.0 . . ?
C35M C34M H34M 120.0 . . ?
C33M C34M H34M 120.0 . . ?
C36M C35M C34M 120.0 . . ?
C36M C35M H35M 120.0 . . ?
C34M C35M H35M 120.0 . . ?
C35M C36M N31M 120.0 . . ?
C35M C36M C43M 125.0(7) . . ?
N31M C36M C43M 114.9(7) . . ?
C46M N41M N42M 121.6(9) . . ?
C46M N41M C45M 130.4(9) . . ?
N42M N41M C45M 108.0 . . ?
C43M N42M N41M 108.0 . . ?
C43M N42M Zn10 112.0(5) . . ?
N41M N42M Zn10 139.8(5) . . ?
C36M C43M N42M 120.7(8) . . ?
C36M C43M C44M 131.3(8) . . ?
N42M C43M C44M 108.0 . . ?
C45M C44M C43M 108.0 . . ?
C45M C44M H44M 126.0 . . ?
C43M C44M H44M 126.0 . . ?
C44M C45M N41M 108.0 . . ?
C44M C45M H45M 126.0 . . ?
N41M C45M H45M 126.0 . . ?
N41M C46M C54M 108.3(10) . . ?
N41M C46M H46$ 110.0 . . ?
C54M C46M H46$ 110.0 . . ?
N41M C46M H46 110.0 . . ?
C54M C46M H46 110.0 . . ?
H46$ C46M H46 108.4 . . ?
C52M C51M O55M 108.0 . . ?
C52M C51M C26M 133.4(9) . . ?
O55M C51M C26M 118.6(9) . . ?
C51M C52M C53M 108.0 . . ?
C51M C52M H52M 126.0 . . ?
C53M C52M H52M 126.0 . . ?
C54M C53M C52M 108.0 . . ?
C54M C53M H53M 126.0 . . ?
C52M C53M H53M 126.0 . . ?
O55M C54M C53M 108.0 . . ?
O55M C54M C46M 115.2(8) . . ?
C53M C54M C46M 136.8(8) . . ?
C51M O55M C54M 108.0 . . ?
C12N N11N C16N 120.0 . . ?
C12N N11N Zn10 124.6(5) . . ?
C16N N11N Zn10 115.3(5) . . ?
C13N C12N N11N 120.0 . . ?
C13N C12N H12N 120.0 . . ?
N11N C12N H12N 120.0 . . ?
C12N C13N C14N 120.0 . . ?
C12N C13N H13N 120.0 . . ?
C14N C13N H13N 120.0 . . ?
C15N C14N C13N 120.0 . . ?
C15N C14N H14N 120.0 . . ?
C13N C14N H14N 120.0 . . ?
C14N C15N C16N 120.0 . . ?
C14N C15N H15N 120.0 . . ?
C16N C15N H15N 120.0 . . ?
C23N C16N C15N 120.8(8) . . ?
C23N C16N N11N 118.8(8) . . ?
C15N C16N N11N 120.0 . . ?
C26N N21N C25N 127.5(9) . . ?
C26N N21N N22N 124.4(9) . . ?
C25N N21N N22N 108.0 . . ?
N21N N22N C23N 108.0 . . ?
N21N N22N Zn10 139.7(5) . . ?
C23N N22N Zn10 112.2(5) . . ?
C16N C23N C24N 135.0(9) . . ?
C16N C23N N22N 117.0(9) . . ?
C24N C23N N22N 108.0 . . ?
C25N C24N C23N 108.0 . . ?
C25N C24N H24N 126.0 . . ?
C23N C24N H24N 126.0 . . ?
N21N C25N C24N 108.0 . . ?
N21N C25N H25N 126.0 . . ?
C24N C25N H25N 126.0 . . ?
N21N C26N C51N 112.0(12) . . ?
N21N C26N H26$ 109.2 . . ?
C51N C26N H26$ 109.2 . . ?
N21N C26N H26 109.2 . . ?
C51N C26N H26 109.2 . . ?
H26$ C26N H26 107.9 . . ?
C32N N31N C36N 120.0 . . ?
C32N N31N Zn11 123.7(4) . . ?
C36N N31N Zn11 116.2(4) . . ?
C33N C32N N31N 120.0 . . ?
C33N C32N H32N 120.0 . . ?
N31N C32N H32N 120.0 . . ?
C34N C33N C32N 120.0 . . ?
C34N C33N H33N 120.0 . . ?
C32N C33N H33N 120.0 . . ?
C33N C34N C35N 120.0 . . ?
C33N C34N H34N 120.0 . . ?
C35N C34N H34N 120.0 . . ?
C36N C35N C34N 120.0 . . ?
C36N C35N H35N 120.0 . . ?
C34N C35N H35N 120.0 . . ?
C43N C36N C35N 125.0(7) . . ?
C43N C36N N31N 115.0(7) . . ?
C35N C36N N31N 120.0 . . ?
C45N N41N N42N 108.0 . . ?
C45N N41N C46N 128.8(8) . . ?
N42N N41N C46N 122.4(8) . . ?
C43N N42N N41N 108.0 . . ?
C43N N42N Zn11 112.4(5) . . ?
N41N N42N Zn11 139.4(5) . . ?
C36N C43N N42N 120.7(8) . . ?
C36N C43N C44N 131.2(8) . . ?
N42N C43N C44N 108.0 . . ?
C45N C44N C43N 108.0 . . ?
C45N C44N H44N 126.0 . . ?
C43N C44N H44N 126.0 . . ?
C44N C45N N41N 108.0 . . ?
C44N C45N H45N 126.0 . . ?
N41N C45N H45N 126.0 . . ?
C54N C46N N41N 106.8(10) . . ?
C54N C46N H46$ 110.4 . . ?
N41N C46N H46$ 110.4 . . ?
C54N C46N H46 110.4 . . ?
N41N C46N H46 110.4 . . ?
H46$ C46N H46 108.6 . . ?
O55N C51N C52N 108.0 . . ?
O55N C51N C26N 116.3(8) . . ?
C52N C51N C26N 135.7(8) . . ?
C53N C52N C51N 108.0 . . ?
C53N C52N H52N 126.0 . . ?
C51N C52N H52N 126.0 . . ?
C54N C53N C52N 108.0 . . ?
C54N C53N H53N 126.0 . . ?
C52N C53N H53N 126.0 . . ?
C53N C54N O55N 108.0 . . ?
C53N C54N C46N 135.5(8) . . ?
O55N C54N C46N 116.3(8) . . ?
C51N O55N C54N 108.0 . . ?
C12P N11P C16P 120.0 . . ?
C12P N11P Zn11 126.3(4) . . ?
C16P N11P Zn11 113.2(4) . . ?
N11P C12P C13P 120.0 . . ?
N11P C12P H12P 120.0 . . ?
C13P C12P H12P 120.0 . . ?
C14P C13P C12P 120.0 . . ?
C14P C13P H13P 120.0 . . ?
C12P C13P H13P 120.0 . . ?
C13P C14P C15P 120.0 . . ?
C13P C14P H14P 120.0 . . ?
C15P C14P H14P 120.0 . . ?
C14P C15P C16P 120.0 . . ?
C14P C15P H15P 120.0 . . ?
C16P C15P H15P 120.0 . . ?
C23P C16P C15P 122.8(7) . . ?
C23P C16P N11P 116.9(7) . . ?
C15P C16P N11P 120.0 . . ?
C26P N21P N22P 121.1(9) . . ?
C26P N21P C25P 130.6(9) . . ?
N22P N21P C25P 108.0 . . ?
C23P N22P N21P 108.0 . . ?
C23P N22P Zn11 112.2(5) . . ?
N21P N22P Zn11 138.7(5) . . ?
C16P C23P N22P 118.3(7) . . ?
C16P C23P C24P 133.7(7) . . ?
N22P C23P C24P 108.0 . . ?
C25P C24P C23P 108.0 . . ?
C25P C24P H24P 126.0 . . ?
C23P C24P H24P 126.0 . . ?
C24P C25P N21P 108.0 . . ?
C24P C25P H25P 126.0 . . ?
N21P C25P H25P 126.0 . . ?
N21P C26P C51P 111.4(10) . . ?
N21P C26P H26$ 109.3 . . ?
C51P C26P H26$ 109.3 . . ?
N21P C26P H26 109.3 . . ?
C51P C26P H26 109.3 . . ?
H26$ C26P H26 108.0 . . ?
C32P N31P C36P 120.0 . . ?
C32P N31P Zn12 126.8(5) . . ?
C36P N31P Zn12 112.5(5) . . ?
C33P C32P N31P 120.0 . . ?
C33P C32P H32P 120.0 . . ?
N31P C32P H32P 120.0 . . ?
C32P C33P C34P 120.0 . . ?
C32P C33P H33P 120.0 . . ?
C34P C33P H33P 120.0 . . ?
C35P C34P C33P 120.0 . . ?
C35P C34P H34P 120.0 . . ?
C33P C34P H34P 120.0 . . ?
C34P C35P C36P 120.0 . . ?
C34P C35P H35P 120.0 . . ?
C36P C35P H35P 120.0 . . ?
C43P C36P C35P 122.3(8) . . ?
C43P C36P N31P 117.3(8) . . ?
C35P C36P N31P 120.0 . . ?
C46P N41P N42P 121.8(9) . . ?
C46P N41P C45P 130.1(9) . . ?
N42P N41P C45P 108.0 . . ?
C43P N42P N41P 108.0 . . ?
C43P N42P Zn12 113.4(5) . . ?
N41P N42P Zn12 137.9(5) . . ?
C36P C43P N42P 117.7(8) . . ?
C36P C43P C44P 133.8(8) . . ?
N42P C43P C44P 108.0 . . ?
C45P C44P C43P 108.0 . . ?
C45P C44P H44P 126.0 . . ?
C43P C44P H44P 126.0 . . ?
C44P C45P N41P 108.0 . . ?
C44P C45P H45P 126.0 . . ?
N41P C45P H45P 126.0 . . ?
N41P C46P C54P 109.7(11) . . ?
N41P C46P H46$ 109.7 . . ?
C54P C46P H46$ 109.7 . . ?
N41P C46P H46 109.7 . . ?
C54P C46P H46 109.7 . . ?
H46$ C46P H46 108.2 . . ?
O55P C51P C52P 108.0 . . ?
O55P C51P C26P 113.6(8) . . ?
C52P C51P C26P 138.2(8) . . ?
C51P C52P C53P 108.0 . . ?
C51P C52P H52P 126.0 . . ?
C53P C52P H52P 126.0 . . ?
C54P C53P C52P 108.0 . . ?
C54P C53P H53P 126.0 . . ?
C52P C53P H53P 126.0 . . ?
O55P C54P C53P 108.0 . . ?
O55P C54P C46P 117.9(8) . . ?
C53P C54P C46P 133.8(8) . . ?
C54P O55P C51P 108.0 . . ?
C12Q N11Q C16Q 120.0 . . ?
C12Q N11Q Zn12 127.1(7) . . ?
C16Q N11Q Zn12 112.3(7) . . ?
C13Q C12Q N11Q 120.0 . . ?
C13Q C12Q H12Q 120.0 . . ?
N11Q C12Q H12Q 120.0 . . ?
C12Q C13Q C14Q 120.0 . . ?
C12Q C13Q H13Q 120.0 . . ?
C14Q C13Q H13Q 120.0 . . ?
C15Q C14Q C13Q 120.0 . . ?
C15Q C14Q H14Q 120.0 . . ?
C13Q C14Q H14Q 120.0 . . ?
C14Q C15Q C16Q 120.0 . . ?
C14Q C15Q H15Q 120.0 . . ?
C16Q C15Q H15Q 120.0 . . ?
C23Q C16Q C15Q 122.4(11) . . ?
C23Q C16Q N11Q 117.1(11) . . ?
C15Q C16Q N11Q 120.0 . . ?
C26Q N21Q N22Q 118.4(12) . . ?
C26Q N21Q C25Q 133.6(12) . . ?
N22Q N21Q C25Q 108.0 . . ?
N21Q N22Q C23Q 108.0 . . ?
N21Q N22Q Zn12 141.5(7) . . ?
C23Q N22Q Zn12 106.8(7) . . ?
C16Q C23Q N22Q 121.8(12) . . ?
C16Q C23Q C24Q 129.8(11) . . ?
N22Q C23Q C24Q 108.0 . . ?
C25Q C24Q C23Q 108.0 . . ?
C25Q C24Q H24Q 126.0 . . ?
C23Q C24Q H24Q 126.0 . . ?
N21Q C25Q C24Q 108.0 . . ?
N21Q C25Q H25Q 126.0 . . ?
C24Q C25Q H25Q 126.0 . . ?
N21Q C26Q C51Q 106.2(14) . . ?
N21Q C26Q H26$ 110.5 . . ?
C51Q C26Q H26$ 110.5 . . ?
N21Q C26Q H26 110.5 . . ?
C51Q C26Q H26 110.5 . . ?
H26$ C26Q H26 108.7 . . ?
C32Q N31Q C36Q 120.0 . . ?
C32Q N31Q Zn9 125.8(6) . . ?
C36Q N31Q Zn9 114.1(6) . . ?
N31Q C32Q C33Q 120.0 . . ?
N31Q C32Q H32Q 120.0 . . ?
C33Q C32Q H32Q 120.0 . . ?
C34Q C33Q C32Q 120.0 . . ?
C34Q C33Q H33Q 120.0 . . ?
C32Q C33Q H33Q 120.0 . . ?
C33Q C34Q C35Q 120.0 . . ?
C33Q C34Q H34Q 120.0 . . ?
C35Q C34Q H34Q 120.0 . . ?
C36Q C35Q C34Q 120.0 . . ?
C36Q C35Q H35Q 120.0 . . ?
C34Q C35Q H35Q 120.0 . . ?
C43Q C36Q C35Q 122.0(10) . . ?
C43Q C36Q N31Q 117.9(10) . . ?
C35Q C36Q N31Q 120.0 . . ?
C46Q N41Q N42Q 124.3(11) . . ?
C46Q N41Q C45Q 126.9(11) . . ?
N42Q N41Q C45Q 108.0 . . ?
N41Q N42Q C43Q 108.0 . . ?
N41Q N42Q Zn9 134.9(7) . . ?
C43Q N42Q Zn9 108.1(7) . . ?
C36Q C43Q N42Q 119.2(10) . . ?
C36Q C43Q C44Q 132.5(10) . . ?
N42Q C43Q C44Q 108.0 . . ?
C45Q C44Q C43Q 108.0 . . ?
C45Q C44Q H44Q 126.0 . . ?
C43Q C44Q H44Q 126.0 . . ?
C44Q C45Q N41Q 108.0 . . ?
C44Q C45Q H45Q 126.0 . . ?
N41Q C45Q H45Q 126.0 . . ?
N41Q C46Q C54Q 111.7(13) . . ?
N41Q C46Q H46$ 109.3 . . ?
C54Q C46Q H46$ 109.3 . . ?
N41Q C46Q H46 109.3 . . ?
C54Q C46Q H46 109.3 . . ?
H46$ C46Q H46 107.9 . . ?
O55Q C51Q C52Q 108.0 . . ?
O55Q C51Q C26Q 114.5(11) . . ?
C52Q C51Q C26Q 137.4(11) . . ?
C53Q C52Q C51Q 108.0 . . ?
C53Q C52Q H52Q 126.0 . . ?
C51Q C52Q H52Q 126.0 . . ?
C52Q C53Q C54Q 108.0 . . ?
C52Q C53Q H53Q 126.0 . . ?
C54Q C53Q H53Q 126.0 . . ?
O55Q C54Q C53Q 108.0 . . ?
O55Q C54Q C46Q 123.4(11) . . ?
C53Q C54Q C46Q 128.6(11) . . ?
C54Q O55Q C51Q 108.0 . . ?
C12R N11R C16R 120.0 . . ?
C12R N11R Zn9 126.1(5) . . ?
C16R N11R Zn9 112.7(5) . . ?
N11R C12R C13R 120.0 . . ?
N11R C12R H12R 120.0 . . ?
C13R C12R H12R 120.0 . . ?
C14R C13R C12R 120.0 . . ?
C14R C13R H13R 120.0 . . ?
C12R C13R H13R 120.0 . . ?
C13R C14R C15R 120.0 . . ?
C13R C14R H14R 120.0 . . ?
C15R C14R H14R 120.0 . . ?
C14R C15R C16R 120.0 . . ?
C14R C15R H15R 120.0 . . ?
C16R C15R H15R 120.0 . . ?
C23R C16R C15R 121.3(8) . . ?
C23R C16R N11R 118.5(8) . . ?
C15R C16R N11R 120.0 . . ?
C26R N21R C25R 126.9(9) . . ?
C26R N21R N22R 124.7(9) . . ?
C25R N21R N22R 108.0 . . ?
N21R N22R C23R 108.0 . . ?
N21R N22R Zn9 136.4(6) . . ?
C23R N22R Zn9 115.1(5) . . ?
C16R C23R C24R 135.8(8) . . ?
C16R C23R N22R 116.2(8) . . ?
C24R C23R N22R 108.0 . . ?
C25R C24R C23R 108.0 . . ?
C25R C24R H24R 126.0 . . ?
C23R C24R H24R 126.0 . . ?
N21R C25R C24R 108.0 . . ?
N21R C25R H25R 126.0 . . ?
C24R C25R H25R 126.0 . . ?
C51R C26R N21R 110.9(12) . . ?
C51R C26R H26$ 109.5 . . ?
N21R C26R H26$ 109.5 . . ?
C51R C26R H26 109.5 . . ?
N21R C26R H26 109.5 . . ?
H26$ C26R H26 108.0 . . ?
C32R N31R C36R 120.0 . . ?
C32R N31R Zn13 125.3(5) . . ?
C36R N31R Zn13 114.7(5) . . ?
N31R C32R C33R 120.0 . . ?
N31R C32R H32R 120.0 . . ?
C33R C32R H32R 120.0 . . ?
C32R C33R C34R 120.0 . . ?
C32R C33R H33R 120.0 . . ?
C34R C33R H33R 120.0 . . ?
C35R C34R C33R 120.0 . . ?
C35R C34R H34R 120.0 . . ?
C33R C34R H34R 120.0 . . ?
C34R C35R C36R 120.0 . . ?
C34R C35R H35R 120.0 . . ?
C36R C35R H35R 120.0 . . ?
C43R C36R C35R 124.0(7) . . ?
C43R C36R N31R 115.9(7) . . ?
C35R C36R N31R 120.0 . . ?
C46R N41R C45R 127.7(9) . . ?
C46R N41R N42R 124.3(9) . . ?
C45R N41R N42R 108.0 . . ?
N41R N42R C43R 108.0 . . ?
N41R N42R Zn13 139.2(5) . . ?
C43R N42R Zn13 112.5(5) . . ?
C36R C43R C44R 133.0(8) . . ?
C36R C43R N42R 118.9(8) . . ?
C44R C43R N42R 108.0 . . ?
C43R C44R C45R 108.0 . . ?
C43R C44R H44R 126.0 . . ?
C45R C44R H44R 126.0 . . ?
N41R C45R C44R 108.0 . . ?
N41R C45R H45R 126.0 . . ?
C44R C45R H45R 126.0 . . ?
N41R C46R C54R 109.4(11) . . ?
N41R C46R H46$ 109.8 . . ?
C54R C46R H46$ 109.8 . . ?
N41R C46R H46 109.8 . . ?
C54R C46R H46 109.8 . . ?
H46$ C46R H46 108.2 . . ?
C26R C51R C52R 137.1(9) . . ?
C26R C51R O55R 114.9(9) . . ?
C52R C51R O55R 108.0 . . ?
C53R C52R C51R 108.0 . . ?
C53R C52R H52R 126.0 . . ?
C51R C52R H52R 126.0 . . ?
C52R C53R C54R 108.0 . . ?
C52R C53R H53R 126.0 . . ?
C54R C53R H53R 126.0 . . ?
O55R C54R C53R 108.0 . . ?
O55R C54R C46R 116.8(8) . . ?
C53R C54R C46R 135.2(8) . . ?
C54R O55R C51R 108.0 . . ?
C12T N11T C16T 120.0 . . ?
C12T N11T Zn10 122.7(5) . . ?
C16T N11T Zn10 117.2(5) . . ?
N11T C12T C13T 120.0 . . ?
N11T C12T H12T 120.0 . . ?
C13T C12T H12T 120.0 . . ?
C14T C13T C12T 120.0 . . ?
C14T C13T H13T 120.0 . . ?
C12T C13T H13T 120.0 . . ?
C13T C14T C15T 120.0 . . ?
C13T C14T H14T 120.0 . . ?
C15T C14T H14T 120.0 . . ?
C14T C15T C16T 120.0 . . ?
C14T C15T H15T 120.0 . . ?
C16T C15T H15T 120.0 . . ?
C23T C16T C15T 125.5(8) . . ?
C23T C16T N11T 114.2(8) . . ?
C15T C16T N11T 120.0 . . ?
C26T N21T N22T 121.3(10) . . ?
C26T N21T C25T 130.7(10) . . ?
N22T N21T C25T 108.0 . . ?
N21T N22T C23T 108.0 . . ?
N21T N22T Zn10 139.6(6) . . ?
C23T N22T Zn10 112.2(6) . . ?
C16T C23T C24T 131.6(9) . . ?
C16T C23T N22T 120.3(9) . . ?
C24T C23T N22T 108.0 . . ?
C23T C24T C25T 108.0 . . ?
C23T C24T H24T 126.0 . . ?
C25T C24T H24T 126.0 . . ?
C24T C25T N21T 108.0 . . ?
C24T C25T H25T 126.0 . . ?
N21T C25T H25T 126.0 . . ?
N21T C26T C51T 110.2(12) . . ?
N21T C26T H26$ 109.6 . . ?
C51T C26T H26$ 109.6 . . ?
N21T C26T H26 109.6 . . ?
C51T C26T H26 109.6 . . ?
H26$ C26T H26 108.1 . . ?
C32T N31T C36T 120.0 . . ?
C32T N31T Zn14 122.9(5) . . ?
C36T N31T Zn14 116.6(5) . . ?
N31T C32T C33T 120.0 . . ?
N31T C32T H32T 120.0 . . ?
C33T C32T H32T 120.0 . . ?
C34T C33T C32T 120.0 . . ?
C34T C33T H33T 120.0 . . ?
C32T C33T H33T 120.0 . . ?
C35T C34T C33T 120.0 . . ?
C35T C34T H34T 120.0 . . ?
C33T C34T H34T 120.0 . . ?
C34T C35T C36T 120.0 . . ?
C34T C35T H35T 120.0 . . ?
C36T C35T H35T 120.0 . . ?
C35T C36T N31T 120.0 . . ?
C35T C36T C43T 126.7(8) . . ?
N31T C36T C43T 113.2(8) . . ?
C45T N41T N42T 108.0 . . ?
C45T N41T C46T 127.3(9) . . ?
N42T N41T C46T 123.9(9) . . ?
C43T N42T N41T 108.0 . . ?
C43T N42T Zn14 112.5(6) . . ?
N41T N42T Zn14 138.8(6) . . ?
C36T C43T C44T 131.9(8) . . ?
C36T C43T N42T 120.1(8) . . ?
C44T C43T N42T 108.0 . . ?
C43T C44T C45T 108.0 . . ?
C43T C44T H44T 126.0 . . ?
C45T C44T H44T 126.0 . . ?
N41T C45T C44T 108.0 . . ?
N41T C45T H45T 126.0 . . ?
C44T C45T H45T 126.0 . . ?
N41T C46T C54T 107.7(12) . . ?
N41T C46T H46$ 110.2 . . ?
C54T C46T H46$ 110.2 . . ?
N41T C46T H46 110.2 . . ?
C54T C46T H46 110.2 . . ?
H46$ C46T H46 108.5 . . ?
C26T C51T C52T 137.3(9) . . ?
C26T C51T O55T 114.7(9) . . ?
C52T C51T O55T 108.0 . . ?
C53T C52T C51T 108.0 . . ?
C53T C52T H52T 126.0 . . ?
C51T C52T H52T 126.0 . . ?
C52T C53T C54T 108.0 . . ?
C52T C53T H53T 126.0 . . ?
C54T C53T H53T 126.0 . . ?
O55T C54T C53T 108.0 . . ?
O55T C54T C46T 116.9(9) . . ?
C53T C54T C46T 134.9(9) . . ?
C54T O55T C51T 108.0 . . ?
C12U N11U C16U 120.0 . . ?
C12U N11U Zn11 123.9(5) . . ?
C16U N11U Zn11 114.6(5) . . ?
N11U C12U C13U 120.0 . . ?
N11U C12U H12U 120.0 . . ?
C13U C12U H12U 120.0 . . ?
C14U C13U C12U 120.0 . . ?
C14U C13U H13U 120.0 . . ?
C12U C13U H13U 120.0 . . ?
C15U C14U C13U 120.0 . . ?
C15U C14U H14U 120.0 . . ?
C13U C14U H14U 120.0 . . ?
C16U C15U C14U 120.0 . . ?
C16U C15U H15U 120.0 . . ?
C14U C15U H15U 120.0 . . ?
C23U C16U C15U 124.3(7) . . ?
C23U C16U N11U 115.6(7) . . ?
C15U C16U N11U 120.0 . . ?
C26U N21U N22U 122.7(9) . . ?
C26U N21U C25U 129.3(9) . . ?
N22U N21U C25U 108.0 . . ?
N21U N22U C23U 108.0 . . ?
N21U N22U Zn11 139.6(5) . . ?
C23U N22U Zn11 112.2(5) . . ?
C16U C23U C24U 132.4(8) . . ?
C16U C23U N22U 119.5(8) . . ?
C24U C23U N22U 108.0 . . ?
C23U C24U C25U 108.0 . . ?
C23U C24U H24U 126.0 . . ?
C25U C24U H24U 126.0 . . ?
C24U C25U N21U 108.0 . . ?
C24U C25U H25U 126.0 . . ?
N21U C25U H25U 126.0 . . ?
N21U C26U C51U 110.9(11) . . ?
N21U C26U H26$ 109.5 . . ?
C51U C26U H26$ 109.5 . . ?
N21U C26U H26 109.5 . . ?
C51U C26U H26 109.5 . . ?
H26$ C26U H26 108.0 . . ?
C32U N31U C36U 120.0 . . ?
C32U N31U Zn15 125.6(6) . . ?
C36U N31U Zn15 114.3(6) . . ?
C33U C32U N31U 120.0 . . ?
C33U C32U H32U 120.0 . . ?
N31U C32U H32U 120.0 . . ?
C32U C33U C34U 120.0 . . ?
C32U C33U H33U 120.0 . . ?
C34U C33U H33U 120.0 . . ?
C35U C34U C33U 120.0 . . ?
C35U C34U H34U 120.0 . . ?
C33U C34U H34U 120.0 . . ?
C36U C35U C34U 120.0 . . ?
C36U C35U H35U 120.0 . . ?
C34U C35U H35U 120.0 . . ?
C35U C36U N31U 120.0 . . ?
C35U C36U C43U 122.5(8) . . ?
N31U C36U C43U 117.5(8) . . ?
C46U N41U C45U 124.9(9) . . ?
C46U N41U N42U 126.8(9) . . ?
C45U N41U N42U 108.0 . . ?
N41U N42U C43U 108.0 . . ?
N41U N42U Zn15 139.0(6) . . ?
C43U N42U Zn15 112.8(6) . . ?
C36U C43U N42U 117.5(8) . . ?
C36U C43U C44U 134.5(8) . . ?
N42U C43U C44U 108.0 . . ?
C45U C44U C43U 108.0 . . ?
C45U C44U H44U 126.0 . . ?
C43U C44U H44U 126.0 . . ?
C44U C45U N41U 108.0 . . ?
C44U C45U H45U 126.0 . . ?
N41U C45U H45U 126.0 . . ?
N41U C46U C54U 114.0(12) . . ?
N41U C46U H46$ 108.7 . . ?
C54U C46U H46$ 108.7 . . ?
N41U C46U H46 108.8 . . ?
C54U C46U H46 108.7 . . ?
H46$ C46U H46 107.6 . . ?
C52U C51U O55U 108.0 . . ?
C52U C51U C26U 135.0(8) . . ?
O55U C51U C26U 116.9(8) . . ?
C51U C52U C53U 108.0 . . ?
C51U C52U H52U 126.0 . . ?
C53U C52U H52U 126.0 . . ?
C54U C53U C52U 108.0 . . ?
C54U C53U H53U 126.0 . . ?
C52U C53U H53U 126.0 . . ?
C46U C54U C53U 134.4(9) . . ?
C46U C54U O55U 116.9(9) . . ?
C53U C54U O55U 108.0 . . ?
C54U O55U C51U 108.0 . . ?
C12V N11V C16V 120.0 . . ?
C12V N11V Zn12 126.7(6) . . ?
C16V N11V Zn12 112.4(6) . . ?
N11V C12V C13V 120.0 . . ?
N11V C12V H12V 120.0 . . ?
C13V C12V H12V 120.0 . . ?
C14V C13V C12V 120.0 . . ?
C14V C13V H13V 120.0 . . ?
C12V C13V H13V 120.0 . . ?
C13V C14V C15V 120.0 . . ?
C13V C14V H14V 120.0 . . ?
C15V C14V H14V 120.0 . . ?
C14V C15V C16V 120.0 . . ?
C14V C15V H15V 120.0 . . ?
C16V C15V H15V 120.0 . . ?
C23V C16V C15V 121.1(9) . . ?
C23V C16V N11V 118.8(9) . . ?
C15V C16V N11V 120.0 . . ?
N22V N21V C25V 108.0 . . ?
N22V N21V C26V 121.5(10) . . ?
C25V N21V C26V 130.5(10) . . ?
C23V N22V N21V 108.0 . . ?
C23V N22V Zn12 112.7(6) . . ?
N21V N22V Zn12 137.6(6) . . ?
C16V C23V N22V 117.3(9) . . ?
C16V C23V C24V 134.7(9) . . ?
N22V C23V C24V 108.0 . . ?
C23V C24V C25V 108.0 . . ?
C23V C24V H24V 126.0 . . ?
C25V C24V H24V 126.0 . . ?
C24V C25V N21V 108.0 . . ?
C24V C25V H25V 126.0 . . ?
N21V C25V H25V 126.0 . . ?
N21V C26V C51V 108.8(12) . . ?
N21V C26V H26$ 109.9 . . ?
C51V C26V H26$ 109.9 . . ?
N21V C26V H26 109.9 . . ?
C51V C26V H26 109.9 . . ?
H26$ C26V H26 108.3 . . ?
C32V N31V C36V 120.0 . . ?
C32V N31V Zn16 124.9(5) . . ?
C36V N31V Zn16 115.0(5) . . ?
C33V C32V N31V 120.0 . . ?
C33V C32V H32V 120.0 . . ?
N31V C32V H32V 120.0 . . ?
C32V C33V C34V 120.0 . . ?
C32V C33V H33V 120.0 . . ?
C34V C33V H33V 120.0 . . ?
C35V C34V C33V 120.0 . . ?
C35V C34V H34V 120.0 . . ?
C33V C34V H34V 120.0 . . ?
C34V C35V C36V 120.0 . . ?
C34V C35V H35V 120.0 . . ?
C36V C35V H35V 120.0 . . ?
C35V C36V N31V 120.0 . . ?
C35V C36V C43V 123.7(8) . . ?
N31V C36V C43V 116.3(8) . . ?
C46V N41V N42V 124.3(10) . . ?
C46V N41V C45V 127.6(10) . . ?
N42V N41V C45V 108.0 . . ?
N41V N42V C43V 108.0 . . ?
N41V N42V Zn16 140.3(6) . . ?
C43V N42V Zn16 111.6(6) . . ?
C44V C43V N42V 108.0 . . ?
C44V C43V C36V 133.8(8) . . ?
N42V C43V C36V 118.2(8) . . ?
C45V C44V C43V 108.0 . . ?
C45V C44V H44V 126.0 . . ?
C43V C44V H44V 126.0 . . ?
C44V C45V N41V 108.0 . . ?
C44V C45V H45V 126.0 . . ?
N41V C45V H45V 126.0 . . ?
N41V C46V C54V 108.2(11) . . ?
N41V C46V H46$ 110.1 . . ?
C54V C46V H46$ 110.1 . . ?
N41V C46V H46 110.1 . . ?
C54V C46V H46 110.1 . . ?
H46$ C46V H46 108.4 . . ?
O55V C51V C52V 108.0 . . ?
O55V C51V C26V 115.0(8) . . ?
C52V C51V C26V 136.9(8) . . ?
C53V C52V C51V 108.0 . . ?
C53V C52V H52V 126.0 . . ?
C51V C52V H52V 126.0 . . ?
C54V C53V C52V 108.0 . . ?
C54V C53V H53V 126.0 . . ?
C52V C53V H53V 126.0 . . ?
C53V C54V O55V 108.0 . . ?
C53V C54V C46V 136.8(8) . . ?
O55V C54V C46V 115.2(8) . . ?
C51V O55V C54V 108.0 . . ?
C12W N11W C16W 120.0 . . ?
C12W N11W Zn13 126.3(5) . . ?
C16W N11W Zn13 113.5(5) . . ?
C13W C12W N11W 120.0 . . ?
C13W C12W H12W 120.0 . . ?
N11W C12W H12W 120.0 . . ?
C12W C13W C14W 120.0 . . ?
C12W C13W H13W 120.0 . . ?
C14W C13W H13W 120.0 . . ?
C15W C14W C13W 120.0 . . ?
C15W C14W H14W 120.0 . . ?
C13W C14W H14W 120.0 . . ?
C14W C15W C16W 120.0 . . ?
C14W C15W H15W 120.0 . . ?
C16W C15W H15W 120.0 . . ?
C23W C16W C15W 122.3(8) . . ?
C23W C16W N11W 117.6(8) . . ?
C15W C16W N11W 120.0 . . ?
C26W N21W N22W 123.6(9) . . ?
C26W N21W C25W 127.4(9) . . ?
N22W N21W C25W 108.0 . . ?
N21W N22W C23W 108.0 . . ?
N21W N22W Zn13 138.6(5) . . ?
C23W N22W Zn13 113.4(5) . . ?
C16W C23W N22W 117.8(8) . . ?
C16W C23W C24W 134.2(8) . . ?
N22W C23W C24W 108.0 . . ?
C25W C24W C23W 108.0 . . ?
C25W C24W H24W 126.0 . . ?
C23W C24W H24W 126.0 . . ?
C24W C25W N21W 108.0 . . ?
C24W C25W H25W 126.0 . . ?
N21W C25W H25W 126.0 . . ?
N21W C26W C51W 114.5(11) . . ?
N21W C26W H26$ 108.6 . . ?
C51W C26W H26$ 108.6 . . ?
N21W C26W H26 108.6 . . ?
C51W C26W H26 108.6 . . ?
H26$ C26W H26 107.6 . . ?
C32W N31W C36W 120.0 . . ?
C32W N31W Zn14 126.5(6) . . ?
C36W N31W Zn14 113.3(6) . . ?
N31W C32W C33W 120.0 . . ?
N31W C32W H32W 120.0 . . ?
C33W C32W H32W 120.0 . . ?
C34W C33W C32W 120.0 . . ?
C34W C33W H33W 120.0 . . ?
C32W C33W H33W 120.0 . . ?
C33W C34W C35W 120.0 . . ?
C33W C34W H34W 120.0 . . ?
C35W C34W H34W 120.0 . . ?
C36W C35W C34W 120.0 . . ?
C36W C35W H35W 120.0 . . ?
C34W C35W H35W 120.0 . . ?
C43W C36W C35W 121.5(9) . . ?
C43W C36W N31W 118.5(9) . . ?
C35W C36W N31W 120.0 . . ?
C45W N41W N42W 108.0 . . ?
C45W N41W C46W 130.0(10) . . ?
N42W N41W C46W 122.0(10) . . ?
C43W N42W N41W 108.0 . . ?
C43W N42W Zn14 114.3(6) . . ?
N41W N42W Zn14 137.6(6) . . ?
C36W C43W C44W 134.5(9) . . ?
C36W C43W N42W 117.4(9) . . ?
C44W C43W N42W 108.0 . . ?
C43W C44W C45W 108.0 . . ?
C43W C44W H44W 126.0 . . ?
C45W C44W H44W 126.0 . . ?
N41W C45W C44W 108.0 . . ?
N41W C45W H45W 126.0 . . ?
C44W C45W H45W 126.0 . . ?
C54W C46W N41W 107.7(11) . . ?
C54W C46W H46$ 110.2 . . ?
N41W C46W H46$ 110.2 . . ?
C54W C46W H46 110.2 . . ?
N41W C46W H46 110.2 . . ?
H46$ C46W H46 108.5 . . ?
C52W C51W O55W 108.0 . . ?
C52W C51W C26W 137.4(8) . . ?
O55W C51W C26W 114.5(8) . . ?
C51W C52W C53W 108.0 . . ?
C51W C52W H52W 126.0 . . ?
C53W C52W H52W 126.0 . . ?
C52W C53W C54W 108.0 . . ?
C52W C53W H53W 126.0 . . ?
C54W C53W H53W 126.0 . . ?
O55W C54W C53W 108.0 . . ?
O55W C54W C46W 115.5(9) . . ?
C53W C54W C46W 136.2(9) . . ?
C51W O55W C54W 108.0 . . ?
C12X N11X C16X 120.0 . . ?
C12X N11X Zn14 124.2(6) . . ?
C16X N11X Zn14 114.7(6) . . ?
C13X C12X N11X 120.0 . . ?
C13X C12X H12X 120.0 . . ?
N11X C12X H12X 120.0 . . ?
C14X C13X C12X 120.0 . . ?
C14X C13X H13X 120.0 . . ?
C12X 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 . . ?
C23X C16X C15X 122.4(9) . . ?
C23X C16X N11X 117.2(9) . . ?
C15X C16X N11X 120.0 . . ?
C26X N21X N22X 123.0(10) . . ?
C26X N21X C25X 127.4(10) . . ?
N22X N21X C25X 108.0 . . ?
C23X N22X N21X 108.0 . . ?
C23X N22X Zn14 109.9(6) . . ?
N21X N22X Zn14 140.5(6) . . ?
C16X C23X C24X 133.6(9) . . ?
C16X C23X N22X 118.4(9) . . ?
C24X C23X N22X 108.0 . . ?
C23X C24X C25X 108.0 . . ?
C23X C24X H24X 126.0 . . ?
C25X C24X H24X 126.0 . . ?
C24X C25X N21X 108.0 . . ?
C24X C25X H25X 126.0 . . ?
N21X C25X H25X 126.0 . . ?
N21X C26X C51X 113.2(12) . . ?
N21X C26X H26$ 108.9 . . ?
C51X C26X H26$ 108.9 . . ?
N21X C26X H26 108.9 . . ?
C51X C26X H26 108.9 . . ?
H26$ C26X H26 107.8 . . ?
C32X N31X C36X 120.0 . . ?
C32X N31X Zn15 126.7(6) . . ?
C36X N31X Zn15 112.5(6) . . ?
C33X C32X N31X 120.0 . . ?
C33X C32X H32X 120.0 . . ?
N31X C32X H32X 120.0 . . ?
C34X C33X C32X 120.0 . . ?
C34X C33X H33X 120.0 . . ?
C32X C33X H33X 120.0 . . ?
C33X C34X C35X 120.0 . . ?
C33X C34X H34X 120.0 . . ?
C35X C34X H34X 120.0 . . ?
C36X C35X C34X 120.0 . . ?
C36X C35X H35X 120.0 . . ?
C34X C35X H35X 120.0 . . ?
C43X C36X C35X 123.0(9) . . ?
C43X C36X N31X 117.0(9) . . ?
C35X C36X N31X 120.0 . . ?
C45X N41X N42X 108.0 . . ?
C45X N41X C46X 130.3(10) . . ?
N42X N41X C46X 121.5(10) . . ?
N41X N42X C43X 108.0 . . ?
N41X N42X Zn15 141.0(6) . . ?
C43X N42X Zn15 111.0(6) . . ?
C36X C43X C44X 131.2(9) . . ?
C36X C43X N42X 120.5(9) . . ?
C44X C43X N42X 108.0 . . ?
C45X C44X C43X 108.0 . . ?
C45X C44X H44X 126.0 . . ?
C43X C44X H44X 126.0 . . ?
C44X C45X N41X 108.0 . . ?
C44X C45X H45X 126.0 . . ?
N41X C45X H45X 126.0 . . ?
N41X C46X C54X 110.2(13) . . ?
N41X C46X H46$ 109.6 . . ?
C54X C46X H46$ 109.6 . . ?
N41X C46X H46 109.6 . . ?
C54X C46X H46 109.6 . . ?
H46$ C46X H46 108.1 . . ?
C52X C51X O55X 108.0 . . ?
C52X C51X C26X 132.7(10) . . ?
O55X C51X C26X 119.3(9) . . ?
C51X C52X C53X 108.0 . . ?
C51X C52X H52X 126.0 . . ?
C53X C52X H52X 126.0 . . ?
C54X C53X C52X 108.0 . . ?
C54X C53X H53X 126.0 . . ?
C52X C53X H53X 126.0 . . ?
C53X C54X O55X 108.0 . . ?
C53X C54X C46X 136.7(10) . . ?
O55X C54X C46X 115.1(10) . . ?
C51X O55X C54X 108.0 . . ?
C12Y N11Y C16Y 120.0 . . ?
C12Y N11Y Zn15 124.3(5) . . ?
C16Y N11Y Zn15 115.2(5) . . ?
N11Y C12Y C13Y 120.0 . . ?
N11Y C12Y H12Y 120.0 . . ?
C13Y C12Y H12Y 120.0 . . ?
C14Y C13Y C12Y 120.0 . . ?
C14Y C13Y H13Y 120.0 . . ?
C12Y C13Y H13Y 120.0 . . ?
C15Y C14Y C13Y 120.0 . . ?
C15Y C14Y H14Y 120.0 . . ?
C13Y C14Y H14Y 120.0 . . ?
C14Y C15Y C16Y 120.0 . . ?
C14Y C15Y H15Y 120.0 . . ?
C16Y C15Y H15Y 120.0 . . ?
C15Y C16Y N11Y 120.0 . . ?
C15Y C16Y C23Y 124.4(7) . . ?
N11Y C16Y C23Y 115.4(7) . . ?
C26Y N21Y C25Y 130.4(9) . . ?
C26Y N21Y N22Y 121.6(9) . . ?
C25Y N21Y N22Y 108.0 . . ?
N21Y N22Y C23Y 108.0 . . ?
N21Y N22Y Zn15 139.9(5) . . ?
C23Y N22Y Zn15 110.5(5) . . ?
C16Y C23Y C24Y 131.3(8) . . ?
C16Y C23Y N22Y 120.5(8) . . ?
C24Y C23Y N22Y 108.0 . . ?
C23Y C24Y C25Y 108.0 . . ?
C23Y C24Y H24Y 126.0 . . ?
C25Y C24Y H24Y 126.0 . . ?
N21Y C25Y C24Y 108.0 . . ?
N21Y C25Y H25Y 126.0 . . ?
C24Y C25Y H25Y 126.0 . . ?
N21Y C26Y C51Y 112.7(11) . . ?
N21Y C26Y H26$ 109.1 . . ?
C51Y C26Y H26$ 109.1 . . ?
N21Y C26Y H26 109.1 . . ?
C51Y C26Y H26 109.1 . . ?
H26$ C26Y H26 107.8 . . ?
C36Y N31Y C32Y 120.0 . . ?
C36Y N31Y Zn16 112.9(5) . . ?
C32Y N31Y Zn16 126.5(5) . . ?
C33Y C32Y N31Y 120.0 . . ?
C33Y C32Y H32Y 120.0 . . ?
N31Y C32Y H32Y 120.0 . . ?
C32Y C33Y C34Y 120.0 . . ?
C32Y C33Y H33Y 120.0 . . ?
C34Y C33Y H33Y 120.0 . . ?
C35Y C34Y C33Y 120.0 . . ?
C35Y C34Y H34Y 120.0 . . ?
C33Y C34Y H34Y 120.0 . . ?
C34Y C35Y C36Y 120.0 . . ?
C34Y C35Y H35Y 120.0 . . ?
C36Y C35Y H35Y 120.0 . . ?
C43Y C36Y C35Y 120.3(7) . . ?
C43Y C36Y N31Y 119.7(7) . . ?
C35Y C36Y N31Y 120.0 . . ?
N42Y N41Y C45Y 108.0 . . ?
N42Y N41Y C46Y 123.1(8) . . ?
C45Y N41Y C46Y 127.7(8) . . ?
N41Y N42Y C43Y 108.0 . . ?
N41Y N42Y Zn16 138.1(5) . . ?
C43Y N42Y Zn16 112.2(5) . . ?
C36Y C43Y N42Y 116.7(7) . . ?
C36Y C43Y C44Y 135.2(7) . . ?
N42Y C43Y C44Y 108.0 . . ?
C43Y C44Y C45Y 108.0 . . ?
C43Y C44Y H44Y 126.0 . . ?
C45Y C44Y H44Y 126.0 . . ?
C44Y C45Y N41Y 108.0 . . ?
C44Y C45Y H45Y 126.0 . . ?
N41Y C45Y H45Y 126.0 . . ?
C54Y C46Y N41Y 106.8(11) . . ?
C54Y C46Y H46$ 110.4 . . ?
N41Y C46Y H46$ 110.4 . . ?
C54Y C46Y H46 110.4 . . ?
N41Y C46Y H46 110.4 . . ?
H46$ C46Y H46 108.6 . . ?
O55Y C51Y C52Y 108.0 . . ?
O55Y C51Y C26Y 119.8(9) . . ?
C52Y C51Y C26Y 132.2(9) . . ?
C53Y C52Y C51Y 108.0 . . ?
C53Y C52Y H52Y 126.0 . . ?
C51Y C52Y H52Y 126.0 . . ?
C52Y C53Y C54Y 108.0 . . ?
C52Y C53Y H53Y 126.0 . . ?
C54Y C53Y H53Y 126.0 . . ?
C46Y C54Y O55Y 111.6(8) . . ?
C46Y C54Y C53Y 140.4(8) . . ?
O55Y C54Y C53Y 108.0 . . ?
C54Y O55Y C51Y 108.0 . . ?
C12Z N11Z C16Z 120.0 . . ?
C12Z N11Z Zn16 125.0(6) . . ?
C16Z N11Z Zn16 112.1(6) . . ?
C13Z C12Z N11Z 120.0 . . ?
C13Z C12Z H12Z 120.0 . . ?
N11Z C12Z H12Z 120.0 . . ?
C12Z C13Z C14Z 120.0 . . ?
C12Z C13Z H13Z 120.0 . . ?
C14Z C13Z H13Z 120.0 . . ?
C15Z C14Z C13Z 120.0 . . ?
C15Z C14Z H14Z 120.0 . . ?
C13Z C14Z H14Z 120.0 . . ?
C14Z C15Z C16Z 120.0 . . ?
C14Z C15Z H15Z 120.0 . . ?
C16Z C15Z H15Z 120.0 . . ?
C23Z C16Z C15Z 121.7(10) . . ?
C23Z C16Z N11Z 118.0(10) . . ?
C15Z C16Z N11Z 120.0 . . ?
C26Z N21Z C25Z 126.8(11) . . ?
C26Z N21Z N22Z 121.1(10) . . ?
C25Z N21Z N22Z 108.0 . . ?
C23Z N22Z N21Z 108.0 . . ?
C23Z N22Z Zn16 110.0(6) . . ?
N21Z N22Z Zn16 141.5(6) . . ?
C16Z C23Z C24Z 133.0(10) . . ?
C16Z C23Z N22Z 118.7(10) . . ?
C24Z C23Z N22Z 108.0 . . ?
C23Z C24Z C25Z 108.0 . . ?
C23Z C24Z H24Z 126.0 . . ?
C25Z C24Z H24Z 126.0 . . ?
N21Z C25Z C24Z 108.0 . . ?
N21Z C25Z H25Z 126.0 . . ?
C24Z C25Z H25Z 126.0 . . ?
C51Z C26Z N21Z 112.4(13) . . ?
C51Z C26Z H26$ 109.1 . . ?
N21Z C26Z H26$ 109.1 . . ?
C51Z C26Z H26 109.1 . . ?
N21Z C26Z H26 109.1 . . ?
H26$ C26Z H26 107.9 . . ?
C32Z N31Z C36Z 120.0 . . ?
C32Z N31Z Zn13 125.9(5) . . ?
C36Z N31Z Zn13 114.1(5) . . ?
C33Z C32Z N31Z 120.0 . . ?
C33Z C32Z H32Z 120.0 . . ?
N31Z C32Z H32Z 120.0 . . ?
C32Z C33Z C34Z 120.0 . . ?
C32Z C33Z H33Z 120.0 . . ?
C34Z C33Z H33Z 120.0 . . ?
C33Z C34Z C35Z 120.0 . . ?
C33Z C34Z H34Z 120.0 . . ?
C35Z C34Z H34Z 120.0 . . ?
C36Z C35Z C34Z 120.0 . . ?
C36Z C35Z H35Z 120.0 . . ?
C34Z C35Z H35Z 120.0 . . ?
C35Z C36Z N31Z 120.0 . . ?
C35Z C36Z C43Z 120.4(8) . . ?
N31Z C36Z C43Z 119.5(8) . . ?
C45Z N41Z N42Z 108.0 . . ?
C45Z N41Z C46Z 127.0(9) . . ?
N42Z N41Z C46Z 124.9(9) . . ?
C43Z N42Z N41Z 108.0 . . ?
C43Z N42Z Zn13 112.1(6) . . ?
N41Z N42Z Zn13 137.3(6) . . ?
C36Z C43Z C44Z 135.1(8) . . ?
C36Z C43Z N42Z 116.6(9) . . ?
C44Z C43Z N42Z 108.0 . . ?
C43Z C44Z C45Z 108.0 . . ?
C43Z C44Z H44Z 126.0 . . ?
C45Z C44Z H44Z 126.0 . . ?
N41Z C45Z C44Z 108.0 . . ?
N41Z C45Z H45Z 126.0 . . ?
C44Z C45Z H45Z 126.0 . . ?
N41Z C46Z C54Z 110.0(12) . . ?
N41Z C46Z H46$ 109.7 . . ?
C54Z C46Z H46$ 109.7 . . ?
N41Z C46Z H46 109.7 . . ?
C54Z C46Z H46 109.7 . . ?
H46$ C46Z H46 108.2 . . ?
C26Z C51Z O55Z 115.3(10) . . ?
C26Z C51Z C52Z 136.5(10) . . ?
O55Z C51Z C52Z 108.0 . . ?
C53Z C52Z C51Z 108.0 . . ?
C53Z C52Z H52Z 126.0 . . ?
C51Z C52Z H52Z 126.0 . . ?
C52Z C53Z C54Z 108.0 . . ?
C52Z C53Z H53Z 126.0 . . ?
C54Z C53Z H53Z 126.0 . . ?
C53Z C54Z O55Z 108.0 . . ?
C53Z C54Z C46Z 132.7(9) . . ?
O55Z C54Z C46Z 119.3(9) . . ?
C51Z O55Z C54Z 108.0 . . ?
O14A Cl1A O11A 117.5(8) . . ?
O14A Cl1A O12A 109.5(7) . . ?
O11A Cl1A O12A 108.9(5) . . ?
O14A Cl1A O13A 105.9(7) . . ?
O11A Cl1A O13A 108.1(7) . . ?
O12A Cl1A O13A 106.3(6) . . ?
O13B Cl1B O12B 119.1(7) . . ?
O13B Cl1B O11B 111.6(7) . . ?
O12B Cl1B O11B 110.9(6) . . ?
O13B Cl1B O14B 104.4(7) . . ?
O12B Cl1B O14B 104.9(6) . . ?
O11B Cl1B O14B 104.4(6) . . ?
O14C Cl1C O12C 110.5(5) . . ?
O14C Cl1C O11C 110.7(5) . . ?
O12C Cl1C O11C 109.4(6) . . ?
O14C Cl1C O13C 109.3(6) . . ?
O12C Cl1C O13C 107.9(5) . . ?
O11C Cl1C O13C 109.0(5) . . ?
O12D Cl1D O13D 110.0(6) . . ?
O12D Cl1D O14D 110.5(6) . . ?
O13D Cl1D O14D 109.4(6) . . ?
O12D Cl1D O11D 107.0(6) . . ?
O13D Cl1D O11D 111.0(6) . . ?
O14D Cl1D O11D 109.0(6) . . ?
O11E Cl1E O13E 109.1(5) . . ?
O11E Cl1E O12E 110.5(6) . . ?
O13E Cl1E O12E 108.4(6) . . ?
O11E Cl1E O14E 110.5(6) . . ?
O13E Cl1E O14E 109.0(6) . . ?
O12E Cl1E O14E 109.3(5) . . ?
O12F Cl1F O14F 109.7(6) . . ?
O12F Cl1F O13F 109.7(5) . . ?
O14F Cl1F O13F 110.1(5) . . ?
O12F Cl1F O11F 110.3(6) . . ?
O14F Cl1F O11F 108.4(5) . . ?
O13F Cl1F O11F 108.6(6) . . ?
O13G Cl1G O11G 110.4(5) . . ?
O13G Cl1G O14G 108.8(6) . . ?
O11G Cl1G O14G 109.7(6) . . ?
O13G Cl1G O12G 110.5(6) . . ?
O11G Cl1G O12G 109.1(6) . . ?
O14G Cl1G O12G 108.2(5) . . ?
O13H Cl1H O14H 110.8(5) . . ?
O13H Cl1H O12H 111.2(5) . . ?
O14H Cl1H O12H 108.7(5) . . ?
O13H Cl1H O11H 109.0(5) . . ?
O14H Cl1H O11H 109.8(5) . . ?
O12H Cl1H O11H 107.2(6) . . ?
O14I Cl1I O11I 111.8(8) . . ?
O14I Cl1I O12I 110.1(8) . . ?
O11I Cl1I O12I 108.0(8) . . ?
O14I Cl1I O13I 107.7(7) . . ?
O11I Cl1I O13I 110.9(6) . . ?
O12I Cl1I O13I 108.4(8) . . ?
O14K Cl1K O11K 111.5(6) . . ?
O14K Cl1K O12K 110.6(7) . . ?
O11K Cl1K O12K 108.9(6) . . ?
O14K Cl1K O13K 108.2(6) . . ?
O11K Cl1K O13K 110.8(6) . . ?
O12K Cl1K O13K 106.7(6) . . ?
O11L Cl1L O13L 109.9(6) . . ?
O11L Cl1L O14L 110.6(6) . . ?
O13L Cl1L O14L 110.7(6) . . ?
O11L Cl1L O12L 108.5(6) . . ?
O13L Cl1L O12L 108.5(6) . . ?
O14L Cl1L O12L 108.6(6) . . ?
O11M Cl1M O14M 109.9(5) . . ?
O11M Cl1M O12M 109.5(6) . . ?
O14M Cl1M O12M 108.5(6) . . ?
O11M Cl1M O13M 110.3(6) . . ?
O14M Cl1M O13M 109.3(6) . . ?
O12M Cl1M O13M 109.3(6) . . ?
O14N Cl1N O12N 109.8(6) . . ?
O14N Cl1N O11N 109.9(5) . . ?
O12N Cl1N O11N 109.9(5) . . ?
O14N Cl1N O13N 109.4(5) . . ?
O12N Cl1N O13N 109.0(5) . . ?
O11N Cl1N O13N 108.7(5) . . ?
O11P Cl1P O14P 113.0(9) . . ?
O11P Cl1P O12P 109.9(8) . . ?
O14P Cl1P O12P 110.6(8) . . ?
O11P Cl1P O13P 110.3(9) . . ?
O14P Cl1P O13P 108.2(7) . . ?
O12P Cl1P O13P 104.5(7) . . ?
O11Q Cl1Q O13Q 111.1(8) . . ?
O11Q Cl1Q O14Q 110.9(7) . . ?
O13Q Cl1Q O14Q 109.2(7) . . ?
O11Q Cl1Q O12Q 109.1(8) . . ?
O13Q Cl1Q O12Q 106.9(7) . . ?
O14Q Cl1Q O12Q 109.4(7) . . ?
O14R Cl1R O12R 113.7(8) . . ?
O14R Cl1R O11R 113.7(8) . . ?
O12R Cl1R O11R 110.6(7) . . ?
O14R Cl1R O13R 106.5(8) . . ?
O12R Cl1R O13R 104.4(7) . . ?
O11R Cl1R O13R 107.3(8) . . ?
O14T Cl1T O13T 111.2(8) . . ?
O14T Cl1T O12T 110.7(7) . . ?
O13T Cl1T O12T 109.7(7) . . ?
O14T Cl1T O11T 108.6(8) . . ?
O13T Cl1T O11T 108.5(8) . . ?
O12T Cl1T O11T 107.9(8) . . ?
O11U Cl1U O14U 111.6(6) . . ?
O11U Cl1U O13U 111.0(6) . . ?
O14U Cl1U O13U 110.0(6) . . ?
O11U Cl1U O12U 107.6(6) . . ?
O14U Cl1U O12U 108.1(6) . . ?
O13U Cl1U O12U 108.4(6) . . ?
O12V Cl1V O13V 110.8(5) . . ?
O12V Cl1V O14V 109.9(6) . . ?
O13V Cl1V O14V 107.6(5) . . ?
O12V Cl1V O11V 112.2(6) . . ?
O13V Cl1V O11V 109.2(5) . . ?
O14V Cl1V O11V 107.0(5) . . ?
O14W Cl1W O11W 110.7(7) . . ?
O14W Cl1W O12W 111.7(7) . . ?
O11W Cl1W O12W 108.0(7) . . ?
O14W Cl1W O13W 108.6(7) . . ?
O11W Cl1W O13W 108.1(7) . . ?
O12W Cl1W O13W 109.5(7) . . ?
O13X Cl1X O11X 110.9(6) . . ?
O13X Cl1X O14X 111.2(6) . . ?
O11X Cl1X O14X 108.7(6) . . ?
O13X Cl1X O12X 111.2(7) . . ?
O11X Cl1X O12X 108.6(6) . . ?
O14X Cl1X O12X 106.0(6) . . ?
O14Y Cl1Y O13Y 115.0(9) . . ?
O14Y Cl1Y O11Y 116.2(8) . . ?
O13Y Cl1Y O11Y 109.9(7) . . ?
O14Y Cl1Y O12Y 108.6(9) . . ?
O13Y Cl1Y O12Y 103.6(7) . . ?
O11Y Cl1Y O12Y 102.0(8) . . ?
O13Z Cl1Z O14Z 113.1(9) . . ?
O13Z Cl1Z O12Z 109.1(8) . . ?
O14Z Cl1Z O12Z 110.6(8) . . ?
O13Z Cl1Z O11Z 107.5(8) . . ?
O14Z Cl1Z O11Z 107.6(9) . . ?
O12Z Cl1Z O11Z 108.9(8) . . ?
N12S C11S H11A 109.5 . . ?
N12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O14S N12S O13S 123.6(17) . . ?
O14S N12S C11S 131(2) . . ?
O13S N12S C11S 105.2(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(13) . . ?
O23S N22S C21S 119.6(13) . . ?
O24S N22S C21S 116.1(13) . . ?
N32S C31S H31A 109.5 . . ?
N32S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
N32S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
O34S N32S O33S 126.8(18) . . ?
O34S N32S C31S 121.5(16) . . ?
O33S N32S C31S 111.6(15) . . ?
N42S C41S H41A 109.5 . . ?
N42S C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
N42S C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
O44S N42S O43S 119.1(13) . . ?
O44S N42S C41S 120.2(14) . . ?
O43S N42S C41S 120.6(14) . . ?
N52S C51S H51A 109.5 . . ?
N52S C51S H51B 109.5 . . ?
H51A C51S H51B 109.5 . . ?
N52S C51S H51C 109.5 . . ?
H51A C51S H51C 109.5 . . ?
H51B C51S H51C 109.5 . . ?
O53S N52S O54S 125.0(18) . . ?
O53S N52S C51S 118.1(18) . . ?
O54S N52S C51S 116.8(18) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

N22E Zn1 N11A C12A -84.8(5) . . . . ?
N31D Zn1 N11A C12A 7.3(6) . . . . ?
N22A Zn1 N11A C12A -178.1(6) . . . . ?
N11E Zn1 N11A C12A -155(5) . . . . ?
N42D Zn1 N11A C12A 86.0(6) . . . . ?
N22E Zn1 N11A C16A 100.4(5) . . . . ?
N31D Zn1 N11A C16A -167.4(5) . . . . ?
N22A Zn1 N11A C16A 7.2(5) . . . . ?
N11E Zn1 N11A C16A 31(5) . . . . ?
N42D Zn1 N11A C16A -88.8(5) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Zn1 N11A C12A C13A -174.5(6) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C14A C15A C16A C23A 179.2(10) . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Zn1 N11A C16A C15A 175.1(6) . . . . ?
C12A N11A C16A C23A -179.3(9) . . . . ?
Zn1 N11A C16A C23A -4.2(8) . . . . ?
C26A N21A N22A C23A 168.9(11) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Zn1 -27.4(13) . . . . ?
C25A N21A N22A Zn1 163.7(9) . . . . ?
N22E Zn1 N22A C23A -108.2(5) . . . . ?
N31D Zn1 N22A C23A 27(3) . . . . ?
N11A Zn1 N22A C23A -8.7(5) . . . . ?
N11E Zn1 N22A C23A 173.1(5) . . . . ?
N42D Zn1 N22A C23A 80.8(5) . . . . ?
N22E Zn1 N22A N21A 88.5(8) . . . . ?
N31D Zn1 N22A N21A -137(2) . . . . ?
N11A Zn1 N22A N21A -172.1(8) . . . . ?
N11E Zn1 N22A N21A 9.7(8) . . . . ?
N42D Zn1 N22A N21A -82.6(8) . . . . ?
C15A C16A C23A N22A 176.8(6) . . . . ?
N11A C16A C23A N22A -3.9(10) . . . . ?
C15A C16A C23A C24A -5.0(13) . . . . ?
N11A C16A C23A C24A 174.2(7) . . . . ?
N21A N22A C23A C16A 178.6(10) . . . . ?
Zn1 N22A C23A C16A 9.8(9) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Zn1 N22A C23A C24A -168.7(6) . . . . ?
C16A C23A C24A C25A -178.3(12) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C26A N21A C25A C24A -168.2(12) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
C25A N21A C26A C51A 84.0(13) . . . . ?
N22A N21A C26A C51A -82.6(12) . . . . ?
N11B Zn2 N31A C32A 84.1(6) . . . . ?
N42A Zn2 N31A C32A 177.0(6) . . . . ?
N22F Zn2 N31A C32A -89.7(6) . . . . ?
N11F Zn2 N31A C32A -128(4) . . . . ?
N22B Zn2 N31A C32A 9.6(6) . . . . ?
N11B Zn2 N31A C36A -89.4(5) . . . . ?
N42A Zn2 N31A C36A 3.5(5) . . . . ?
N22F Zn2 N31A C36A 96.8(5) . . . . ?
N11F Zn2 N31A C36A 58(4) . . . . ?
N22B Zn2 N31A C36A -164.0(5) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Zn2 N31A C32A C33A -173.3(7) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C43A -179.2(10) . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C43A 179.3(10) . . . . ?
Zn2 N31A C36A C43A -6.9(8) . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Zn2 N31A C36A C35A 173.9(6) . . . . ?
C46A N41A N42A C43A 178.2(12) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A Zn2 5.6(14) . . . . ?
C45A N41A N42A Zn2 -172.6(9) . . . . ?
N11B Zn2 N42A N41A -96.8(8) . . . . ?
N22F Zn2 N42A N41A 74.3(8) . . . . ?
N11F Zn2 N42A N41A -3.8(8) . . . . ?
N31A Zn2 N42A N41A 172.3(8) . . . . ?
N22B Zn2 N42A N41A -128.2(13) . . . . ?
N11B Zn2 N42A C43A 91.1(5) . . . . ?
N22F Zn2 N42A C43A -97.9(5) . . . . ?
N11F Zn2 N42A C43A -176.0(5) . . . . ?
N31A Zn2 N42A C43A 0.1(5) . . . . ?
N22B Zn2 N42A C43A 59.6(15) . . . . ?
C35A C36A C43A C44A 9.0(15) . . . . ?
N31A C36A C43A C44A -170.3(8) . . . . ?
C35A C36A C43A N42A -173.8(6) . . . . ?
N31A C36A C43A N42A 7.0(10) . . . . ?
N41A N42A C43A C36A -178.0(10) . . . . ?
Zn2 N42A C43A C36A -3.7(9) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Zn2 N42A C43A C44A 174.3(7) . . . . ?
C36A C43A C44A C45A 177.4(13) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
C46A N41A C45A C44A -178.2(12) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C45A N41A C46A C54A 94.1(13) . . . . ?
N42A N41A C46A C54A -83.7(15) . . . . ?
N21A C26A C51A O55A 138.0(9) . . . . ?
N21A C26A C51A C52A -37.2(18) . . . . ?
C26A C51A C52A C53A 175.4(15) . . . . ?
O55A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A O55A 0.0 . . . . ?
C52A C53A C54A C46A 176.8(14) . . . . ?
N41A C46A C54A C53A -7.4(19) . . . . ?
N41A C46A C54A O55A 169.2(9) . . . . ?
C26A C51A O55A C54A -176.6(11) . . . . ?
C52A C51A O55A C54A 0.0 . . . . ?
C53A C54A O55A C51A 0.0 . . . . ?
C46A C54A O55A C51A -177.5(11) . . . . ?
N42A Zn2 N11B C12B 9.6(5) . . . . ?
N22F Zn2 N11B C12B -124.3(16) . . . . ?
N11F Zn2 N11B C12B -92.1(5) . . . . ?
N31A Zn2 N11B C12B 85.4(5) . . . . ?
N22B Zn2 N11B C12B -178.2(5) . . . . ?
N42A Zn2 N11B C16B -171.8(5) . . . . ?
N22F Zn2 N11B C16B 54.2(17) . . . . ?
N11F Zn2 N11B C16B 86.4(5) . . . . ?
N31A Zn2 N11B C16B -96.1(5) . . . . ?
N22B Zn2 N11B C16B 0.4(4) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Zn2 N11B C12B C13B 178.5(6) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C23B -176.5(9) . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C23B 176.7(9) . . . . ?
Zn2 N11B C16B C23B -1.9(8) . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Zn2 N11B C16B C15B -178.6(6) . . . . ?
C26B N21B N22B C23B -174.2(11) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Zn2 14.3(13) . . . . ?
C25B N21B N22B Zn2 -171.4(8) . . . . ?
N11B Zn2 N22B C23B 1.1(5) . . . . ?
N42A Zn2 N22B C23B 33.8(16) . . . . ?
N22F Zn2 N22B C23B -168.8(5) . . . . ?
N11F Zn2 N22B C23B -92.1(5) . . . . ?
N31A Zn2 N22B C23B 91.0(5) . . . . ?
N11B Zn2 N22B N21B 172.2(8) . . . . ?
N42A Zn2 N22B N21B -155.1(12) . . . . ?
N22F Zn2 N22B N21B 2.3(8) . . . . ?
N11F Zn2 N22B N21B 79.0(8) . . . . ?
N31A Zn2 N22B N21B -97.9(8) . . . . ?
C15B C16B C23B C24B 4.6(13) . . . . ?
N11B C16B C23B C24B -172.0(7) . . . . ?
C15B C16B C23B N22B 179.5(5) . . . . ?
N11B C16B C23B N22B 2.9(10) . . . . ?
N21B N22B C23B C16B -176.2(10) . . . . ?
Zn2 N22B C23B C16B -2.5(9) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
Zn2 N22B C23B C24B 173.7(6) . . . . ?
C16B C23B C24B C25B 175.2(12) . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C26B N21B C25B C24B 174.2(11) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
N22B N21B C26B C51B -134.4(9) . . . . ?
C25B N21B C26B C51B 52.4(14) . . . . ?
N22G Zn3 N31B C32B 14.4(5) . . . . ?
N22C Zn3 N31B C32B -125.4(17) . . . . ?
N11G Zn3 N31B C32B 90.5(5) . . . . ?
N11C Zn3 N31B C32B -91.1(5) . . . . ?
N42B Zn3 N31B C32B -178.5(5) . . . . ?
N22G Zn3 N31B C36B -159.2(4) . . . . ?
N22C Zn3 N31B C36B 61.1(18) . . . . ?
N11G Zn3 N31B C36B -83.1(4) . . . . ?
N11C Zn3 N31B C36B 95.3(4) . . . . ?
N42B Zn3 N31B C36B 7.9(4) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Zn3 N31B C32B C33B -173.4(5) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C43B 178.8(9) . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C43B -178.9(8) . . . . ?
Zn3 N31B C36B C43B -5.1(7) . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Zn3 N31B C36B C35B 173.8(5) . . . . ?
C46B N41B N42B C43B 168.9(10) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
C46B N41B N42B Zn3 -25.2(12) . . . . ?
C45B N41B N42B Zn3 165.9(8) . . . . ?
N22G Zn3 N42B N41B -127.9(11) . . . . ?
N22C Zn3 N42B N41B 14.5(8) . . . . ?
N11G Zn3 N42B N41B -87.9(7) . . . . ?
N31B Zn3 N42B N41B -174.8(8) . . . . ?
N11C Zn3 N42B N41B 91.4(8) . . . . ?
N22G Zn3 N42B C43B 37.8(12) . . . . ?
N22C Zn3 N42B C43B -179.8(5) . . . . ?
N11G Zn3 N42B C43B 77.8(5) . . . . ?
N31B Zn3 N42B C43B -9.2(4) . . . . ?
N11C Zn3 N42B C43B -103.0(5) . . . . ?
C35B C36B C43B N42B 177.2(5) . . . . ?
N31B C36B C43B N42B -3.9(9) . . . . ?
C35B C36B C43B C44B -1.8(12) . . . . ?
N31B C36B C43B C44B 177.1(6) . . . . ?
N41B N42B C43B C36B -179.2(9) . . . . ?
Zn3 N42B C43B C36B 10.4(8) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
Zn3 N42B C43B C44B -170.4(6) . . . . ?
C36B C43B C44B C45B 179.1(11) . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
C46B N41B C45B C44B -167.9(11) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
N42B N41B C46B C54B -84.7(12) . . . . ?
C45B N41B C46B C54B 81.7(13) . . . . ?
N21B C26B C51B O55B 92.6(12) . . . . ?
N21B C26B C51B C52B -87.1(13) . . . . ?
O55B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B 179.7(13) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B O55B 0.0 . . . . ?
C52B C53B C54B C46B -178.2(14) . . . . ?
N41B C46B C54B O55B -172.0(8) . . . . ?
N41B C46B C54B C53B 6.1(18) . . . . ?
C52B C51B O55B C54B 0.0 . . . . ?
C26B C51B O55B C54B -179.8(11) . . . . ?
C53B C54B O55B C51B 0.0 . . . . ?
C46B C54B O55B C51B 178.5(11) . . . . ?
N22G Zn3 N11C C12C -92.5(6) . . . . ?
N22C Zn3 N11C C12C 174.4(6) . . . . ?
N11G Zn3 N11C C12C 104(13) . . . . ?
N31B Zn3 N11C C12C 1.1(6) . . . . ?
N42B Zn3 N11C C12C 76.0(6) . . . . ?
N22G Zn3 N11C C16C 102.2(5) . . . . ?
N22C Zn3 N11C C16C 9.1(5) . . . . ?
N11G Zn3 N11C C16C -62(14) . . . . ?
N31B Zn3 N11C C16C -164.3(5) . . . . ?
N42B Zn3 N11C C16C -89.4(5) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Zn3 N11C C12C C13C -164.5(7) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C14C C15C C16C C23C 176.4(11) . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Zn3 N11C C16C C15C 166.1(6) . . . . ?
C12C N11C C16C C23C -176.6(10) . . . . ?
Zn3 N11C C16C C23C -10.6(9) . . . . ?
C26C N21C N22C C23C 175.3(12) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
C26C N21C N22C Zn3 -6.5(15) . . . . ?
C25C N21C N22C Zn3 178.2(9) . . . . ?
N22G Zn3 N22C C23C -110.6(5) . . . . ?
N11G Zn3 N22C C23C 172.1(5) . . . . ?
N31B Zn3 N22C C23C 29(2) . . . . ?
N11C Zn3 N22C C23C -6.3(5) . . . . ?
N42B Zn3 N22C C23C 80.2(5) . . . . ?
N22G Zn3 N22C N21C 71.2(9) . . . . ?
N11G Zn3 N22C N21C -6.0(9) . . . . ?
N31B Zn3 N22C N21C -149.3(15) . . . . ?
N11C Zn3 N22C N21C 175.5(9) . . . . ?
N42B Zn3 N22C N21C -98.0(9) . . . . ?
C15C C16C C23C N22C -171.3(6) . . . . ?
N11C C16C C23C N22C 5.2(11) . . . . ?
C15C C16C C23C C24C 10.8(15) . . . . ?
N11C C16C C23C C24C -172.6(8) . . . . ?
N21C N22C C23C C16C -178.4(11) . . . . ?
Zn3 N22C C23C C16C 2.9(10) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
Zn3 N22C C23C C24C -178.7(7) . . . . ?
C16C C23C C24C C25C 178.0(13) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
C26C N21C C25C C24C -175.0(13) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
N22C N21C C26C C51C -77.8(15) . . . . ?
C25C N21C C26C C51C 96.5(13) . . . . ?
N11H Zn4 N31C C32C -90(4) . . . . ?
N11D Zn4 N31C C32C 92.3(6) . . . . ?
N42C Zn4 N31C C32C -176.1(6) . . . . ?
N22D Zn4 N31C C32C 15.5(6) . . . . ?
N22H Zn4 N31C C32C -85.7(6) . . . . ?
N11H Zn4 N31C C36C 90(4) . . . . ?
N11D Zn4 N31C C36C -87.7(5) . . . . ?
N42C Zn4 N31C C36C 3.8(5) . . . . ?
N22D Zn4 N31C C36C -164.5(5) . . . . ?
N22H Zn4 N31C C36C 94.2(5) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Zn4 N31C C32C C33C 179.9(7) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C34C C35C C36C C43C -176.2(10) . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Zn4 N31C C36C C35C -179.9(6) . . . . ?
C32C N31C C36C C43C 176.4(10) . . . . ?
Zn4 N31C C36C C43C -3.5(8) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
C46C N41C N42C C43C 177.9(12) . . . . ?
C45C N41C N42C Zn4 174.6(9) . . . . ?
C46C N41C N42C Zn4 -7.5(14) . . . . ?
N11H Zn4 N42C N41C 7.1(9) . . . . ?
N31C Zn4 N42C N41C -178.0(9) . . . . ?
N11D Zn4 N42C N41C -85.9(9) . . . . ?
N22D Zn4 N42C N41C -118.3(17) . . . . ?
N22H Zn4 N42C N41C 85.4(8) . . . . ?
N11H Zn4 N42C C43C -178.5(5) . . . . ?
N31C Zn4 N42C C43C -3.6(5) . . . . ?
N11D Zn4 N42C C43C 88.5(5) . . . . ?
N22D Zn4 N42C C43C 56.1(18) . . . . ?
N22H Zn4 N42C C43C -100.2(5) . . . . ?
C35C C36C C43C N42C 176.6(6) . . . . ?
N31C C36C C43C N42C 0.3(11) . . . . ?
C35C C36C C43C C44C -4.5(14) . . . . ?
N31C C36C C43C C44C 179.2(7) . . . . ?
N41C N42C C43C C36C 179.2(10) . . . . ?
Zn4 N42C C43C C36C 3.0(9) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
Zn4 N42C C43C C44C -176.2(6) . . . . ?
C36C C43C C44C C45C -179.0(13) . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
C46C N41C C45C C44C -177.8(12) . . . . ?
N42C N41C C46C C54C -88.7(13) . . . . ?
C45C N41C C46C C54C 88.8(13) . . . . ?
N21C C26C C51C O55C 152.6(10) . . . . ?
N21C C26C C51C C52C -25(2) . . . . ?
O55C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C 177.7(15) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C O55C 0.0 . . . . ?
C52C C53C C54C C46C -173.9(15) . . . . ?
N41C C46C C54C O55C 139.2(10) . . . . ?
N41C C46C C54C C53C -47.3(17) . . . . ?
C53C C54C O55C C51C 0.0 . . . . ?
C46C C54C O55C C51C 175.2(12) . . . . ?
C52C C51C O55C C54C 0.0 . . . . ?
C26C C51C O55C C54C -178.3(11) . . . . ?
N11H Zn4 N11D C12D -98.0(6) . . . . ?
N31C Zn4 N11D C12D 81.8(6) . . . . ?
N42C Zn4 N11D C12D 3.9(6) . . . . ?
N22D Zn4 N11D C12D 176.6(6) . . . . ?
N22H Zn4 N11D C12D -110(2) . . . . ?
N11H Zn4 N11D C16D 85.6(5) . . . . ?
N31C Zn4 N11D C16D -94.5(5) . . . . ?
N42C Zn4 N11D C16D -172.5(5) . . . . ?
N22D Zn4 N11D C16D 0.2(5) . . . . ?
N22H Zn4 N11D C16D 74(2) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Zn4 N11D C12D C13D -176.2(7) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D C23D 177.6(11) . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C23D -177.7(10) . . . . ?
Zn4 N11D C16D C23D -1.2(9) . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Zn4 N11D C16D C15D 176.6(6) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
C26D N21D N22D C23D -176.7(12) . . . . ?
C25D N21D N22D Zn4 -174.4(10) . . . . ?
C26D N21D N22D Zn4 8.8(15) . . . . ?
N11H Zn4 N22D C23D -92.7(6) . . . . ?
N31C Zn4 N22D C23D 92.1(6) . . . . ?
N11D Zn4 N22D C23D 0.8(6) . . . . ?
N42C Zn4 N22D C23D 34.2(19) . . . . ?
N22H Zn4 N22D C23D -170.0(5) . . . . ?
N11H Zn4 N22D N21D 81.6(9) . . . . ?
N31C Zn4 N22D N21D -93.6(9) . . . . ?
N11D Zn4 N22D N21D 175.1(10) . . . . ?
N42C Zn4 N22D N21D -151.5(15) . . . . ?
N22H Zn4 N22D N21D 4.3(10) . . . . ?
C15D C16D C23D C24D 7.2(15) . . . . ?
N11D C16D C23D C24D -175.2(8) . . . . ?
C15D C16D C23D N22D -175.7(6) . . . . ?
N11D C16D C23D N22D 2.0(12) . . . . ?
N21D N22D C23D C16D -177.8(11) . . . . ?
Zn4 N22D C23D C16D -1.7(10) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
Zn4 N22D C23D C24D 176.1(7) . . . . ?
C16D C23D C24D C25D 177.4(14) . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
C26D N21D C25D C24D 176.3(14) . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
C25D N21D C26D C51D 36.5(17) . . . . ?
N22D N21D C26D C51D -147.6(9) . . . . ?
N22E Zn1 N31D C32D 13.1(7) . . . . ?
N22A Zn1 N31D C32D -122(2) . . . . ?
N11A Zn1 N31D C32D -87.4(6) . . . . ?
N11E Zn1 N31D C32D 91.2(6) . . . . ?
N42D Zn1 N31D C32D -177.3(7) . . . . ?
N22E Zn1 N31D C36D -166.1(6) . . . . ?
N22A Zn1 N31D C36D 59(3) . . . . ?
N11A Zn1 N31D C36D 93.4(6) . . . . ?
N11E Zn1 N31D C36D -87.9(6) . . . . ?
N42D Zn1 N31D C36D 3.6(6) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Zn1 N31D C32D C33D -179.1(8) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C34D C35D C36D C43D 175.9(12) . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Zn1 N31D C36D C35D 179.2(7) . . . . ?
C32D N31D C36D C43D -176.2(11) . . . . ?
Zn1 N31D C36D C43D 3.0(9) . . . . ?
C46D N41D N42D C43D 171.6(13) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
C46D N41D N42D Zn1 -20.2(16) . . . . ?
C45D N41D N42D Zn1 168.2(12) . . . . ?
N22E Zn1 N42D C43D 37.1(18) . . . . ?
N31D Zn1 N42D C43D -9.1(6) . . . . ?
N22A Zn1 N42D C43D 178.6(6) . . . . ?
N11A Zn1 N42D C43D -103.3(6) . . . . ?
N11E Zn1 N42D C43D 80.5(6) . . . . ?
N22E Zn1 N42D N41D -131.0(15) . . . . ?
N31D Zn1 N42D N41D -177.2(11) . . . . ?
N22A Zn1 N42D N41D 10.4(11) . . . . ?
N11A Zn1 N42D N41D 88.6(11) . . . . ?
N11E Zn1 N42D N41D -87.6(11) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
Zn1 N42D C43D C44D -172.4(7) . . . . ?
N41D N42D C43D C36D -173.0(12) . . . . ?
Zn1 N42D C43D C36D 14.5(10) . . . . ?
C35D C36D C43D N42D 171.6(7) . . . . ?
N31D C36D C43D N42D -12.4(12) . . . . ?
C35D C36D C43D C44D 0.4(15) . . . . ?
N31D C36D C43D C44D 176.4(8) . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
C36D C43D C44D C45D 172.0(14) . . . . ?
C46D N41D C45D C44D -170.5(15) . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
C45D N41D C46D C54D 85.0(15) . . . . ?
N42D N41D C46D C54D -84.5(12) . . . . ?
N21D C26D C51D C52D -98.6(14) . . . . ?
N21D C26D C51D O55D 74.7(13) . . . . ?
O55D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D 173.9(14) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D O55D 0.0 . . . . ?
C52D C53D C54D C46D 173.5(16) . . . . ?
N41D C46D C54D O55D -172.8(9) . . . . ?
N41D C46D C54D C53D 14(2) . . . . ?
C53D C54D O55D C51D 0.0 . . . . ?
C46D C54D O55D C51D -175.6(11) . . . . ?
C52D C51D O55D C54D 0.0 . . . . ?
C26D C51D O55D C54D -174.9(12) . . . . ?
N22E Zn1 N11E C12E -179.9(6) . . . . ?
N31D Zn1 N11E C12E 88.7(6) . . . . ?
N22A Zn1 N11E C12E -86.1(5) . . . . ?
N11A Zn1 N11E C12E -109(5) . . . . ?
N42D Zn1 N11E C12E 10.2(6) . . . . ?
N22E Zn1 N11E C16E 2.2(4) . . . . ?
N31D Zn1 N11E C16E -89.2(5) . . . . ?
N22A Zn1 N11E C16E 96.0(4) . . . . ?
N11A Zn1 N11E C16E 73(5) . . . . ?
N42D Zn1 N11E C16E -167.8(4) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Zn1 N11E C12E C13E -177.8(6) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C14E C15E C16E C23E 178.2(9) . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Zn1 N11E C16E C15E 178.1(5) . . . . ?
C12E N11E C16E C23E -178.3(9) . . . . ?
Zn1 N11E C16E C23E -0.2(7) . . . . ?
C26E N21E N22E C23E -179.7(11) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
C26E N21E N22E Zn1 -6.5(13) . . . . ?
C25E N21E N22E Zn1 173.1(8) . . . . ?
N31D Zn1 N22E C23E 85.8(5) . . . . ?
N22A Zn1 N22E C23E -100.7(5) . . . . ?
N11A Zn1 N22E C23E -179.6(5) . . . . ?
N11E Zn1 N22E C23E -3.8(5) . . . . ?
N42D Zn1 N22E C23E 40.7(17) . . . . ?
N31D Zn1 N22E N21E -87.1(8) . . . . ?
N22A Zn1 N22E N21E 86.4(8) . . . . ?
N11A Zn1 N22E N21E 7.5(8) . . . . ?
N11E Zn1 N22E N21E -176.7(8) . . . . ?
N42D Zn1 N22E N21E -132.1(15) . . . . ?
C15E C16E C23E C24E -1.4(13) . . . . ?
N11E C16E C23E C24E 176.9(7) . . . . ?
C15E C16E C23E N22E 178.5(5) . . . . ?
N11E C16E C23E N22E -3.3(10) . . . . ?
N21E N22E C23E C16E -179.9(10) . . . . ?
Zn1 N22E C23E C16E 5.1(8) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
Zn1 N22E C23E C24E -175.1(6) . . . . ?
C16E C23E C24E C25E 179.9(12) . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
C26E N21E C25E C24E 179.7(11) . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
C25E N21E C26E C51E 106.8(11) . . . . ?
N22E N21E C26E C51E -73.6(13) . . . . ?
N22I Zn5 N31E C32E -82.7(6) . . . . ?
N11I Zn5 N31E C32E -176(100) . . . . ?
N11L Zn5 N31E C32E 10.4(5) . . . . ?
N22L Zn5 N31E C32E 86.2(5) . . . . ?
N42E Zn5 N31E C32E -175.5(6) . . . . ?
N22I Zn5 N31E C36E 101.3(5) . . . . ?
N11I Zn5 N31E C36E 8(8) . . . . ?
N11L Zn5 N31E C36E -165.6(4) . . . . ?
N22L Zn5 N31E C36E -89.8(4) . . . . ?
N42E Zn5 N31E C36E 8.5(4) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Zn5 N31E C32E C33E -175.8(6) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C34E C35E C36E C43E -174.7(10) . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Zn5 N31E C36E C35E 176.2(6) . . . . ?
C32E N31E C36E C43E 175.0(9) . . . . ?
Zn5 N31E C36E C43E -8.8(8) . . . . ?
C46E N41E N42E C43E 172.7(11) . . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
C46E N41E N42E Zn5 -13.2(14) . . . . ?
C45E N41E N42E Zn5 174.1(9) . . . . ?
N22I Zn5 N42E N41E 76.2(9) . . . . ?
N31E Zn5 N42E N41E 179.1(9) . . . . ?
N11I Zn5 N42E N41E -0.9(9) . . . . ?
N11L Zn5 N42E N41E -148.8(15) . . . . ?
N22L Zn5 N42E N41E -92.5(9) . . . . ?
N22I Zn5 N42E C43E -109.7(5) . . . . ?
N31E Zn5 N42E C43E -6.9(5) . . . . ?
N11I Zn5 N42E C43E 173.1(5) . . . . ?
N11L Zn5 N42E C43E 25.3(19) . . . . ?
N22L Zn5 N42E C43E 81.6(5) . . . . ?
C35E C36E C43E N42E 177.3(5) . . . . ?
N31E C36E C43E N42E 2.5(10) . . . . ?
C35E C36E C43E C44E -1.6(13) . . . . ?
N31E C36E C43E C44E -176.4(7) . . . . ?
N41E N42E C43E C36E -179.2(10) . . . . ?
Zn5 N42E C43E C36E 4.7(9) . . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
Zn5 N42E C43E C44E -176.1(6) . . . . ?
C36E C43E C44E C45E 179.0(12) . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
C46E N41E C45E C44E -172.4(11) . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
N42E N41E C46E C54E -89.3(12) . . . . ?
C45E N41E C46E C54E 82.0(12) . . . . ?
N21E C26E C51E C52E -16.5(17) . . . . ?
N21E C26E C51E O55E 164.2(8) . . . . ?
O55E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E -179.4(13) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
N41E C46E C54E O55E 132.0(9) . . . . ?
N41E C46E C54E C53E -55.6(17) . . . . ?
C52E C53E C54E C46E -172.7(15) . . . . ?
C52E C53E C54E O55E 0.0 . . . . ?
C46E C54E O55E C51E 174.6(11) . . . . ?
C53E C54E O55E C51E 0.0 . . . . ?
C52E C51E O55E C54E 0.0 . . . . ?
C26E C51E O55E C54E 179.5(11) . . . . ?
N11B Zn2 N11F C12F 6.0(5) . . . . ?
N42A Zn2 N11F C12F -87.8(5) . . . . ?
N22F Zn2 N11F C12F 179(100) . . . . ?
N31A Zn2 N11F C12F -142(4) . . . . ?
N22B Zn2 N11F C12F 80.3(5) . . . . ?
N11B Zn2 N11F C16F -169.6(4) . . . . ?
N42A Zn2 N11F C16F 96.7(4) . . . . ?
N22F Zn2 N11F C16F 3.7(4) . . . . ?
N31A Zn2 N11F C16F 43(4) . . . . ?
N22B Zn2 N11F C16F -95.3(4) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Zn2 N11F C12F C13F -175.3(6) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F C23F 179.2(9) . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C23F -179.2(9) . . . . ?
Zn2 N11F C16F C23F -3.3(8) . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Zn2 N11F C16F C15F 175.9(5) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
C26F N21F N22F C23F 168.9(10) . . . . ?
C25F N21F N22F Zn2 176.5(9) . . . . ?
C26F N21F N22F Zn2 -14.6(13) . . . . ?
N11B Zn2 N22F C23F 29.6(18) . . . . ?
N42A Zn2 N22F C23F -104.2(5) . . . . ?
N11F Zn2 N22F C23F -3.5(5) . . . . ?
N31A Zn2 N22F C23F 179.5(5) . . . . ?
N22B Zn2 N22F C23F 81.3(5) . . . . ?
N11B Zn2 N22F N21F -146.9(14) . . . . ?
N42A Zn2 N22F N21F 79.3(8) . . . . ?
N11F Zn2 N22F N21F -180(100) . . . . ?
N31A Zn2 N22F N21F 3.1(8) . . . . ?
N22B Zn2 N22F N21F -95.1(8) . . . . ?
C15F C16F C23F C24F 1.8(13) . . . . ?
N11F C16F C23F C24F -179.0(7) . . . . ?
C15F C16F C23F N22F -179.0(5) . . . . ?
N11F C16F C23F N22F 0.2(10) . . . . ?
N21F N22F C23F C16F -179.4(10) . . . . ?
Zn2 N22F C23F C16F 3.0(9) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
Zn2 N22F C23F C24F -177.6(6) . . . . ?
C16F C23F C24F C25F 179(100) . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
C26F N21F C25F C24F -167.6(11) . . . . ?
N22F N21F C26F C51F -87.4(13) . . . . ?
C25F N21F C26F C51F 78.7(14) . . . . ?
N42F Zn6 N31F C32F -177.8(6) . . . . ?
N42I Zn6 N31F C32F -83.5(6) . . . . ?
N22J Zn6 N31F C32F 16.4(6) . . . . ?
N11J Zn6 N31F C32F 92.3(6) . . . . ?
N31I Zn6 N31F C32F -97(5) . . . . ?
N42F Zn6 N31F C36F 8.2(4) . . . . ?
N42I Zn6 N31F C36F 102.5(4) . . . . ?
N22J Zn6 N31F C36F -157.6(4) . . . . ?
N11J Zn6 N31F C36F -81.7(5) . . . . ?
N31I Zn6 N31F C36F 89(5) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Zn6 N31F C32F C33F -173.6(6) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F C43F -177.7(10) . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C43F 177.8(9) . . . . ?
Zn6 N31F C36F C43F -7.8(8) . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Zn6 N31F C36F C35F 174.5(5) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
C46F N41F N42F C43F 175.2(11) . . . . ?
C45F N41F N42F Zn6 170.5(8) . . . . ?
C46F N41F N42F Zn6 -14.4(13) . . . . ?
N42I Zn6 N42F N41F 83.5(8) . . . . ?
N22J Zn6 N42F N41F -133.1(11) . . . . ?
N11J Zn6 N42F N41F -86.7(8) . . . . ?
N31I Zn6 N42F N41F 6.4(8) . . . . ?
N31F Zn6 N42F N41F -177.7(8) . . . . ?
N42I Zn6 N42F C43F -106.5(5) . . . . ?
N22J Zn6 N42F C43F 36.9(12) . . . . ?
N11J Zn6 N42F C43F 83.2(5) . . . . ?
N31I Zn6 N42F C43F 176.4(5) . . . . ?
N31F Zn6 N42F C43F -7.7(5) . . . . ?
C35F C36F C43F C44F -2.2(13) . . . . ?
N31F C36F C43F C44F -180.0(7) . . . . ?
C35F C36F C43F N42F 178.9(5) . . . . ?
N31F C36F C43F N42F 1.2(10) . . . . ?
N41F N42F C43F C36F 179.1(10) . . . . ?
Zn6 N42F C43F C36F 6.3(9) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
Zn6 N42F C43F C44F -172.8(6) . . . . ?
C36F C43F C44F C45F -178.9(12) . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
C46F N41F C45F C44F -175.0(12) . . . . ?
N42F N41F C46F C54F -68.9(14) . . . . ?
C45F N41F C46F C54F 105.3(12) . . . . ?
N21F C26F C51F C52F -37.0(18) . . . . ?
N21F C26F C51F O55F 147.0(9) . . . . ?
C26F C51F C52F C53F -176.2(14) . . . . ?
O55F C51F C52F C53F 0.0 . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C52F C53F C54F O55F 0.0 . . . . ?
C52F C53F C54F C46F -176.8(14) . . . . ?
N41F C46F C54F O55F 156.4(9) . . . . ?
N41F C46F C54F C53F -27.0(18) . . . . ?
C53F C54F O55F C51F 0.0 . . . . ?
C46F C54F O55F C51F 177.5(11) . . . . ?
C26F C51F O55F C54F 177.0(11) . . . . ?
C52F C51F O55F C54F 0.0 . . . . ?
N22G Zn3 N11G C12G -174.3(6) . . . . ?
N22C Zn3 N11G C12G -80.7(6) . . . . ?
N31B Zn3 N11G C12G 92.3(5) . . . . ?
N11C Zn3 N11G C12G -10(14) . . . . ?
N42B Zn3 N11G C12G 17.3(5) . . . . ?
N22G Zn3 N11G C16G 11.1(4) . . . . ?
N22C Zn3 N11G C16G 104.7(5) . . . . ?
N31B Zn3 N11G C16G -82.2(4) . . . . ?
N11C Zn3 N11G C16G 175(100) . . . . ?
N42B Zn3 N11G C16G -157.3(4) . . . . ?
C16G N11G C12G C13G 0.0 . . . . ?
Zn3 N11G C12G C13G -174.2(6) . . . . ?
N11G C12G C13G C14G 0.0 . . . . ?
C12G C13G C14G C15G 0.0 . . . . ?
C13G C14G C15G C16G 0.0 . . . . ?
C14G C15G C16G C23G -176.0(9) . . . . ?
C14G C15G C16G N11G 0.0 . . . . ?
C12G N11G C16G C23G 176.1(9) . . . . ?
Zn3 N11G C16G C23G -8.9(8) . . . . ?
C12G N11G C16G C15G 0.0 . . . . ?
Zn3 N11G C16G C15G 175.0(5) . . . . ?
C26G N21G N22G C23G 175.0(11) . . . . ?
C25G N21G N22G C23G 0.0 . . . . ?
C26G N21G N22G Zn3 -17.8(12) . . . . ?
C25G N21G N22G Zn3 167.1(8) . . . . ?
N22C Zn3 N22G N21G 80.2(7) . . . . ?
N11G Zn3 N22G N21G -179(100) . . . . ?
N31B Zn3 N22G N21G -92.3(7) . . . . ?
N11C Zn3 N22G N21G 1.8(8) . . . . ?
N42B Zn3 N22G N21G -137.3(10) . . . . ?
N22C Zn3 N22G C23G -113.2(5) . . . . ?
N11G Zn3 N22G C23G -12.1(5) . . . . ?
N31B Zn3 N22G C23G 74.3(5) . . . . ?
N11C Zn3 N22G C23G 168.3(5) . . . . ?
N42B Zn3 N22G C23G 29.3(12) . . . . ?
C15G C16G C23G C24G -3.0(13) . . . . ?
N11G C16G C23G C24G -179(100) . . . . ?
C15G C16G C23G N22G 174.5(5) . . . . ?
N11G C16G C23G N22G -1.6(10) . . . . ?
N21G N22G C23G C16G -178.1(9) . . . . ?
Zn3 N22G C23G C16G 11.6(8) . . . . ?
N21G N22G C23G C24G 0.0 . . . . ?
Zn3 N22G C23G C24G -170.3(6) . . . . ?
C16G C23G C24G C25G 177.6(12) . . . . ?
N22G C23G C24G C25G 0.0 . . . . ?
C23G C24G C25G N21G 0.0 . . . . ?
C26G N21G C25G C24G -174.7(11) . . . . ?
N22G N21G C25G C24G 0.0 . . . . ?
N22G N21G C26G C51G -91.3(12) . . . . ?
C25G N21G C26G C51G 82.7(12) . . . . ?
N42G Zn7 N31G C32G -176.0(5) . . . . ?
N22K Zn7 N31G C32G -84.1(5) . . . . ?
N31J Zn7 N31G C32G 8.9(5) . . . . ?
N11K Zn7 N31G C32G -110(7) . . . . ?
N42J Zn7 N31G C32G 84.8(5) . . . . ?
N42G Zn7 N31G C36G 5.8(4) . . . . ?
N22K Zn7 N31G C36G 97.7(4) . . . . ?
N31J Zn7 N31G C36G -169.3(4) . . . . ?
N11K Zn7 N31G C36G 72(7) . . . . ?
N42J Zn7 N31G C36G -93.4(4) . . . . ?
C36G N31G C32G C33G 0.0 . . . . ?
Zn7 N31G C32G C33G -178.1(6) . . . . ?
N31G C32G C33G C34G 0.0 . . . . ?
C32G C33G C34G C35G 0.0 . . . . ?
C33G C34G C35G C36G 0.0 . . . . ?
C34G C35G C36G C43G -177.1(9) . . . . ?
C34G C35G C36G N31G 0.0 . . . . ?
C32G N31G C36G C43G 177.4(8) . . . . ?
Zn7 N31G C36G C43G -4.3(7) . . . . ?
C32G N31G C36G C35G 0.0 . . . . ?
Zn7 N31G C36G C35G 178.3(5) . . . . ?
C46G N41G N42G C43G 174.8(11) . . . . ?
C45G N41G N42G C43G 0.0 . . . . ?
C46G N41G N42G Zn7 -12.7(12) . . . . ?
C45G N41G N42G Zn7 172.5(8) . . . . ?
N22K Zn7 N42G N41G 81.0(7) . . . . ?
N31G Zn7 N42G N41G -178.4(7) . . . . ?
N31J Zn7 N42G N41G -148.6(19) . . . . ?
N11K Zn7 N42G N41G 4.0(7) . . . . ?
N42J Zn7 N42G N41G -90.2(7) . . . . ?
N22K Zn7 N42G C43G -106.7(5) . . . . ?
N31G Zn7 N42G C43G -6.1(4) . . . . ?
N31J Zn7 N42G C43G 24(2) . . . . ?
N11K Zn7 N42G C43G 176.3(5) . . . . ?
N42J Zn7 N42G C43G 82.1(5) . . . . ?
C35G C36G C43G C44G -3.0(12) . . . . ?
N31G C36G C43G C44G 179.8(6) . . . . ?
C35G C36G C43G N42G 175.9(5) . . . . ?
N31G C36G C43G N42G -1.4(9) . . . . ?
N41G N42G C43G C36G -179.1(9) . . . . ?
Zn7 N42G C43G C36G 6.3(8) . . . . ?
N41G N42G C43G C44G 0.0 . . . . ?
Zn7 N42G C43G C44G -174.6(6) . . . . ?
C36G C43G C44G C45G 178.9(11) . . . . ?
N42G C43G C44G C45G 0.0 . . . . ?
C43G C44G C45G N41G 0.0 . . . . ?
C46G N41G C45G C44G -174.4(11) . . . . ?
N42G N41G C45G C44G 0.0 . . . . ?
C45G N41G C46G C54G 102.9(11) . . . . ?
N42G N41G C46G C54G -70.8(12) . . . . ?
N21G C26G C51G C52G -51.5(16) . . . . ?
N21G C26G C51G O55G 126.4(10) . . . . ?
O55G C51G C52G C53G 0.0 . . . . ?
C26G C51G C52G C53G 177.9(12) . . . . ?
C51G C52G C53G C54G 0.0 . . . . ?
C52G C53G C54G O55G 0.0 . . . . ?
C52G C53G C54G C46G 176.5(12) . . . . ?
N41G C46G C54G C53G -17.9(16) . . . . ?
N41G C46G C54G O55G 158.3(8) . . . . ?
C53G C54G O55G C51G 0.0 . . . . ?
C46G C54G O55G C51G -177.2(9) . . . . ?
C52G C51G O55G C54G 0.0 . . . . ?
C26G C51G O55G C54G -178.4(9) . . . . ?
N31C Zn4 N11H C12H 178(100) . . . . ?
N11D Zn4 N11H C12H -4.0(5) . . . . ?
N42C Zn4 N11H C12H -96.6(5) . . . . ?
N22D Zn4 N11H C12H 72.4(5) . . . . ?
N22H Zn4 N11H C12H 174.0(5) . . . . ?
N31C Zn4 N11H C16H 12(5) . . . . ?
N11D Zn4 N11H C16H -170.4(4) . . . . ?
N42C Zn4 N11H C16H 97.0(4) . . . . ?
N22D Zn4 N11H C16H -94.0(4) . . . . ?
N22H Zn4 N11H C16H 7.6(4) . . . . ?
C16H N11H C12H C13H 0.0 . . . . ?
Zn4 N11H C12H C13H -165.8(6) . . . . ?
N11H C12H C13H C14H 0.0 . . . . ?
C12H C13H C14H C15H 0.0 . . . . ?
C13H C14H C15H C16H 0.0 . . . . ?
C14H C15H C16H N11H 0.0 . . . . ?
C14H C15H C16H C23H -179.5(9) . . . . ?
C12H N11H C16H C15H 0.0 . . . . ?
Zn4 N11H C16H C15H 166.9(5) . . . . ?
C12H N11H C16H C23H 179.6(9) . . . . ?
Zn4 N11H C16H C23H -13.5(7) . . . . ?
C26H N21H N22H C23H -179.6(11) . . . . ?
C25H N21H N22H C23H 0.0 . . . . ?
C26H N21H N22H Zn4 14.4(14) . . . . ?
C25H N21H N22H Zn4 -166.0(9) . . . . ?
N11H Zn4 N22H N21H 165.1(8) . . . . ?
N31C Zn4 N22H N21H -14.6(8) . . . . ?
N11D Zn4 N22H N21H 177(37) . . . . ?
N42C Zn4 N22H N21H 63.4(8) . . . . ?
N22D Zn4 N22H N21H -111.1(8) . . . . ?
N11H Zn4 N22H C23H -0.7(5) . . . . ?
N31C Zn4 N22H C23H 179.6(5) . . . . ?
N11D Zn4 N22H C23H 12(2) . . . . ?
N42C Zn4 N22H C23H -102.4(5) . . . . ?
N22D Zn4 N22H C23H 83.1(5) . . . . ?
C15H C16H C23H N22H -167.1(5) . . . . ?
N11H C16H C23H N22H 13.4(10) . . . . ?
C15H C16H C23H C24H 16.9(13) . . . . ?
N11H C16H C23H C24H -162.7(7) . . . . ?
N21H N22H C23H C16H -177.0(10) . . . . ?
Zn4 N22H C23H C16H -6.3(8) . . . . ?
N21H N22H C23H C24H 0.0 . . . . ?
Zn4 N22H C23H C24H 170.6(6) . . . . ?
C16H C23H C24H C25H 176.4(12) . . . . ?
N22H C23H C24H C25H 0.0 . . . . ?
C23H C24H C25H N21H 0.0 . . . . ?
C26H N21H C25H C24H 179.6(12) . . . . ?
N22H N21H C25H C24H 0.0 . . . . ?
N22H N21H C26H C51H -91.8(12) . . . . ?
C25H N21H C26H C51H 88.6(12) . . . . ?
N31K Zn8 N31H C32H -137(4) . . . . ?
N42K Zn8 N31H C32H -87.0(6) . . . . ?
N31L Zn8 N31H C32H 87.7(6) . . . . ?
N42H Zn8 N31H C32H -179.4(6) . . . . ?
N42L Zn8 N31H C32H 14.6(6) . . . . ?
N31K Zn8 N31H C36H 51(4) . . . . ?
N42K Zn8 N31H C36H 100.9(5) . . . . ?
N31L Zn8 N31H C36H -84.4(5) . . . . ?
N42H Zn8 N31H C36H 8.5(5) . . . . ?
N42L Zn8 N31H C36H -157.5(5) . . . . ?
C36H N31H C32H C33H 0.0 . . . . ?
Zn8 N31H C32H C33H -171.7(7) . . . . ?
N31H C32H C33H C34H 0.0 . . . . ?
C32H C33H C34H C35H 0.0 . . . . ?
C33H C34H C35H C36H 0.0 . . . . ?
C34H C35H C36H C43H 177.3(10) . . . . ?
C34H C35H C36H N31H 0.0 . . . . ?
C32H N31H C36H C43H -177.5(10) . . . . ?
Zn8 N31H C36H C43H -5.0(9) . . . . ?
C32H N31H C36H C35H 0.0 . . . . ?
Zn8 N31H C36H C35H 172.4(6) . . . . ?
C45H N41H N42H C43H 0.0 . . . . ?
C46H N41H N42H C43H 170.3(11) . . . . ?
C45H N41H N42H Zn8 159.4(9) . . . . ?
C46H N41H N42H Zn8 -30.4(14) . . . . ?
N31K Zn8 N42H C43H 172.9(5) . . . . ?
N31H Zn8 N42H C43H -10.5(5) . . . . ?
N42K Zn8 N42H C43H -107.7(5) . . . . ?
N31L Zn8 N42H C43H 74.7(5) . . . . ?
N42L Zn8 N42H C43H 51.0(14) . . . . ?
N31K Zn8 N42H N41H 14.0(9) . . . . ?
N31H Zn8 N42H N41H -169.4(9) . . . . ?
N42K Zn8 N42H N41H 93.3(8) . . . . ?
N31L Zn8 N42H N41H -84.2(8) . . . . ?
N42L Zn8 N42H N41H -108.0(13) . . . . ?
C35H C36H C43H N42H 177.7(6) . . . . ?
N31H C36H C43H N42H -4.9(11) . . . . ?
C35H C36H C43H C44H -5.9(14) . . . . ?
N31H C36H C43H C44H 171.5(8) . . . . ?
N41H N42H C43H C36H 177.3(11) . . . . ?
Zn8 N42H C43H C36H 11.7(9) . . . . ?
N41H N42H C43H C44H 0.0 . . . . ?
Zn8 N42H C43H C44H -165.6(7) . . . . ?
C36H C43H C44H C45H -176.7(13) . . . . ?
N42H C43H C44H C45H 0.0 . . . . ?
C43H C44H C45H N41H 0.0 . . . . ?
N42H N41H C45H C44H 0.0 . . . . ?
C46H N41H C45H C44H -169.4(12) . . . . ?
C45H N41H C46H C54H 90.6(12) . . . . ?
N42H N41H C46H C54H -77.5(12) . . . . ?
N21H C26H C51H C52H -3.1(17) . . . . ?
N21H C26H C51H O55H -178.9(8) . . . . ?
O55H C51H C52H C53H 0.0 . . . . ?
C26H C51H C52H C53H -176.0(13) . . . . ?
C51H C52H C53H C54H 0.0 . . . . ?
C52H C53H C54H O55H 0.0 . . . . ?
C52H C53H C54H C46H -178.6(14) . . . . ?
N41H C46H C54H C53H -32.1(17) . . . . ?
N41H C46H C54H O55H 149.3(8) . . . . ?
C52H C51H O55H C54H 0.0 . . . . ?
C26H C51H O55H C54H 176.8(10) . . . . ?
C53H C54H O55H C51H 0.0 . . . . ?
C46H C54H O55H C51H 179.1(10) . . . . ?
N22I Zn5 N11I C12I -176.3(6) . . . . ?
N31E Zn5 N11I C12I -83(8) . . . . ?
N11L Zn5 N11I C12I 91.2(5) . . . . ?
N22L Zn5 N11I C12I 15.4(5) . . . . ?
N42E Zn5 N11I C12I -82.9(5) . . . . ?
N22I Zn5 N11I C16I 5.4(5) . . . . ?
N31E Zn5 N11I C16I 99(8) . . . . ?
N11L Zn5 N11I C16I -87.1(5) . . . . ?
N22L Zn5 N11I C16I -162.9(5) . . . . ?
N42E Zn5 N11I C16I 98.8(5) . . . . ?
C16I N11I C12I C13I 0.0 . . . . ?
Zn5 N11I C12I C13I -178.2(6) . . . . ?
N11I C12I C13I C14I 0.0 . . . . ?
C12I C13I C14I C15I 0.0 . . . . ?
C13I C14I C15I C16I 0.0 . . . . ?
C14I C15I C16I C23I -176.4(10) . . . . ?
C14I C15I C16I N11I 0.0 . . . . ?
C12I N11I C16I C23I 176.6(9) . . . . ?
Zn5 N11I C16I C23I -5.0(8) . . . . ?
C12I N11I C16I C15I 0.0 . . . . ?
Zn5 N11I C16I C15I 178.4(6) . . . . ?
C26I N21I N22I C23I 174.6(12) . . . . ?
C25I N21I N22I C23I 0.0 . . . . ?
C26I N21I N22I Zn5 -14.6(14) . . . . ?
C25I N21I N22I Zn5 170.8(9) . . . . ?
N31E Zn5 N22I C23I 177.5(5) . . . . ?
N11I Zn5 N22I C23I -5.2(5) . . . . ?
N11L Zn5 N22I C23I 84.7(5) . . . . ?
N22L Zn5 N22I C23I 37.0(14) . . . . ?
N42E Zn5 N22I C23I -103.2(5) . . . . ?
N31E Zn5 N22I N21I 7.1(8) . . . . ?
N11I Zn5 N22I N21I -175.5(8) . . . . ?
N11L Zn5 N22I N21I -85.6(8) . . . . ?
N22L Zn5 N22I N21I -133.4(11) . . . . ?
N42E Zn5 N22I N21I 86.5(8) . . . . ?
C15I C16I C23I C24I -6.5(14) . . . . ?
N11I C16I C23I C24I 176.9(7) . . . . ?
C15I C16I C23I N22I 177.0(6) . . . . ?
N11I C16I C23I N22I 0.5(10) . . . . ?
N21I N22I C23I C16I 177.4(10) . . . . ?
Zn5 N22I C23I C16I 4.3(9) . . . . ?
N21I N22I C23I C24I 0.0 . . . . ?
Zn5 N22I C23I C24I -173.0(7) . . . . ?
C16I C23I C24I C25I -176.7(13) . . . . ?
N22I C23I C24I C25I 0.0 . . . . ?
C23I C24I C25I N21I 0.0 . . . . ?
C26I N21I C25I C24I -174.7(12) . . . . ?
N22I N21I C25I C24I 0.0 . . . . ?
C25I N21I C26I C51I 108.9(11) . . . . ?
N22I N21I C26I C51I -64.9(15) . . . . ?
N42F Zn6 N31I C32I -82.4(6) . . . . ?
N42I Zn6 N31I C32I -175.9(6) . . . . ?
N22J Zn6 N31I C32I 84.5(6) . . . . ?
N11J Zn6 N31I C32I 8.5(6) . . . . ?
N31F Zn6 N31I C32I -163(5) . . . . ?
N42F Zn6 N31I C36I 107.1(5) . . . . ?
N42I Zn6 N31I C36I 13.6(4) . . . . ?
N22J Zn6 N31I C36I -86.0(5) . . . . ?
N11J Zn6 N31I C36I -162.0(5) . . . . ?
N31F Zn6 N31I C36I 27(5) . . . . ?
C36I N31I C32I C33I 0.0 . . . . ?
Zn6 N31I C32I C33I -169.9(7) . . . . ?
N31I C32I C33I C34I 0.0 . . . . ?
C32I C33I C34I C35I 0.0 . . . . ?
C33I C34I C35I C36I 0.0 . . . . ?
C34I C35I C36I C43I -172.3(10) . . . . ?
C34I C35I C36I N31I 0.0 . . . . ?
C32I N31I C36I C43I 172.8(9) . . . . ?
Zn6 N31I C36I C43I -16.1(8) . . . . ?
C32I N31I C36I C35I 0.0 . . . . ?
Zn6 N31I C36I C35I 171.1(6) . . . . ?
C46I N41I N42I C43I 175.1(11) . . . . ?
C45I N41I N42I C43I 0.0 . . . . ?
C46I N41I N42I Zn6 -13.7(13) . . . . ?
C45I N41I N42I Zn6 171.2(9) . . . . ?
N42F Zn6 N42I C43I -111.2(5) . . . . ?
N22J Zn6 N42I C43I 81.0(6) . . . . ?
N11J Zn6 N42I C43I 12(2) . . . . ?
N31I Zn6 N42I C43I -9.3(5) . . . . ?
N31F Zn6 N42I C43I 171.6(5) . . . . ?
N42F Zn6 N42I N41I 77.8(8) . . . . ?
N22J Zn6 N42I N41I -90.0(8) . . . . ?
N11J Zn6 N42I N41I -158.5(16) . . . . ?
N31I Zn6 N42I N41I 179.7(9) . . . . ?
N31F Zn6 N42I N41I 0.6(8) . . . . ?
C35I C36I C43I N42I -179.4(6) . . . . ?
N31I C36I C43I N42I 8.1(11) . . . . ?
C35I C36I C43I C44I -2.0(13) . . . . ?
N31I C36I C43I C44I -174.5(7) . . . . ?
N41I N42I C43I C36I 178.0(10) . . . . ?
Zn6 N42I C43I C36I 4.2(9) . . . . ?
N41I N42I C43I C44I 0.0 . . . . ?
Zn6 N42I C43I C44I -173.8(6) . . . . ?
C36I C43I C44I C45I -177.6(12) . . . . ?
N42I C43I C44I C45I 0.0 . . . . ?
C46I N41I C45I C44I -174.6(12) . . . . ?
N42I N41I C45I C44I 0.0 . . . . ?
C43I C44I C45I N41I 0.0 . . . . ?
C45I N41I C46I C54I 83.5(12) . . . . ?
N42I N41I C46I C54I -90.5(11) . . . . ?
N21I C26I C51I O55I 160.3(9) . . . . ?
N21I C26I C51I C52I -24.8(18) . . . . ?
O55I C51I C52I C53I 0.0 . . . . ?
C26I C51I C52I C53I -175.2(13) . . . . ?
C51I C52I C53I C54I 0.0 . . . . ?
C52I C53I C54I O55I 0.0 . . . . ?
C52I C53I C54I C46I -173.6(14) . . . . ?
N41I C46I C54I C53I -50.1(16) . . . . ?
N41I C46I C54I O55I 136.6(9) . . . . ?
C52I C51I O55I C54I 0.0 . . . . ?
C26I C51I O55I C54I 176.2(10) . . . . ?
C53I C54I O55I C51I 0.0 . . . . ?
C46I C54I O55I C51I 175.4(10) . . . . ?
N42F Zn6 N11J C12J 11.2(6) . . . . ?
N42I Zn6 N11J C12J -113.1(18) . . . . ?
N22J Zn6 N11J C12J 176.1(7) . . . . ?
N31I Zn6 N11J C12J -91.9(6) . . . . ?
N31F Zn6 N11J C12J 87.5(6) . . . . ?
N42F Zn6 N11J C16J -158.8(5) . . . . ?
N42I Zn6 N11J C16J 77.0(19) . . . . ?
N22J Zn6 N11J C16J 6.2(5) . . . . ?
N31I Zn6 N11J C16J 98.2(5) . . . . ?
N31F Zn6 N11J C16J -82.5(5) . . . . ?
C16J N11J C12J C13J 0.0 . . . . ?
Zn6 N11J C12J C13J -169.4(7) . . . . ?
N11J C12J C13J C14J 0.0 . . . . ?
C12J C13J C14J C15J 0.0 . . . . ?
C13J C14J C15J C16J 0.0 . . . . ?
C14J C15J C16J C23J -180.0(11) . . . . ?
C14J C15J C16J N11J 0.0 . . . . ?
C12J N11J C16J C23J 180.0(11) . . . . ?
Zn6 N11J C16J C23J -9.5(9) . . . . ?
C12J N11J C16J C15J 0.0 . . . . ?
Zn6 N11J C16J C15J 170.5(6) . . . . ?
C25J N21J N22J C23J 0.0 . . . . ?
C26J N21J N22J C23J -176.9(13) . . . . ?
C25J N21J N22J Zn6 -176.7(10) . . . . ?
C26J N21J N22J Zn6 6.4(16) . . . . ?
N42F Zn6 N22J N21J -137.6(11) . . . . ?
N42I Zn6 N22J N21J 5.4(10) . . . . ?
N11J Zn6 N22J N21J 174.2(10) . . . . ?
N31I Zn6 N22J N21J 81.7(9) . . . . ?
N31F Zn6 N22J N21J -94.6(9) . . . . ?
N42F Zn6 N22J C23J 45.8(13) . . . . ?
N42I Zn6 N22J C23J -171.1(6) . . . . ?
N11J Zn6 N22J C23J -2.4(6) . . . . ?
N31I Zn6 N22J C23J -94.9(6) . . . . ?
N31F Zn6 N22J C23J 88.8(6) . . . . ?
C15J C16J C23J C24J 8.4(16) . . . . ?
N11J C16J C23J C24J -171.6(8) . . . . ?
C15J C16J C23J N22J -172.4(6) . . . . ?
N11J C16J C23J N22J 7.6(12) . . . . ?
N21J N22J C23J C16J -179.4(12) . . . . ?
Zn6 N22J C23J C16J -1.8(10) . . . . ?
N21J N22J C23J C24J 0.0 . . . . ?
Zn6 N22J C23J C24J 177.6(7) . . . . ?
C16J C23J C24J C25J 179.3(15) . . . . ?
N22J C23J C24J C25J 0.0 . . . . ?
C23J C24J C25J N21J 0.0 . . . . ?
N22J N21J C25J C24J 0.0 . . . . ?
C26J N21J C25J C24J 176.8(13) . . . . ?
N22J N21J C26J C51J -129.2(11) . . . . ?
C25J N21J C26J C51J 54.5(18) . . . . ?
N42G Zn7 N31J C32J -119(2) . . . . ?
N22K Zn7 N31J C32J 11.8(7) . . . . ?
N31G Zn7 N31J C32J -89.8(6) . . . . ?
N11K Zn7 N31J C32J 87.9(6) . . . . ?
N42J Zn7 N31J C32J -178.9(7) . . . . ?
N42G Zn7 N31J C36J 71(2) . . . . ?
N22K Zn7 N31J C36J -158.5(5) . . . . ?
N31G Zn7 N31J C36J 99.9(5) . . . . ?
N11K Zn7 N31J C36J -82.3(5) . . . . ?
N42J Zn7 N31J C36J 10.8(5) . . . . ?
C36J N31J C32J C33J 0.0 . . . . ?
Zn7 N31J C32J C33J -169.7(8) . . . . ?
N31J C32J C33J C34J 0.0 . . . . ?
C32J C33J C34J C35J 0.0 . . . . ?
C33J C34J C35J C36J 0.0 . . . . ?
C34J C35J C36J C43J -176.2(12) . . . . ?
C34J C35J C36J N31J 0.0 . . . . ?
C32J N31J C36J C43J 176.4(12) . . . . ?
Zn7 N31J C36J C43J -12.8(10) . . . . ?
C32J N31J C36J C35J 0.0 . . . . ?
Zn7 N31J C36J C35J 170.8(7) . . . . ?
C45J N41J N42J C43J 0.0 . . . . ?
C46J N41J N42J C43J 165.8(13) . . . . ?
C45J N41J N42J Zn7 169.9(11) . . . . ?
C46J N41J N42J Zn7 -24.2(16) . . . . ?
N42G Zn7 N42J C43J -179.3(6) . . . . ?
N22K Zn7 N42J C43J 33.7(16) . . . . ?
N31G Zn7 N42J C43J -103.5(6) . . . . ?
N31J Zn7 N42J C43J -7.8(6) . . . . ?
N11K Zn7 N42J C43J 77.1(6) . . . . ?
N42G Zn7 N42J N41J 11.1(10) . . . . ?
N22K Zn7 N42J N41J -135.9(12) . . . . ?
N31G Zn7 N42J N41J 86.8(10) . . . . ?
N31J Zn7 N42J N41J -177.4(10) . . . . ?
N11K Zn7 N42J N41J -92.5(10) . . . . ?
C35J C36J C43J C44J -2.1(17) . . . . ?
N31J C36J C43J C44J -178.4(8) . . . . ?
C35J C36J C43J N42J -177.8(7) . . . . ?
N31J C36J C43J N42J 5.9(13) . . . . ?
N41J N42J C43J C36J 176.8(13) . . . . ?
Zn7 N42J C43J C36J 3.9(11) . . . . ?
N41J N42J C43J C44J 0.0 . . . . ?
Zn7 N42J C43J C44J -172.8(8) . . . . ?
C36J C43J C44J C45J -176.0(16) . . . . ?
N42J C43J C44J C45J 0.0 . . . . ?
C43J C44J C45J N41J 0.0 . . . . ?
N42J N41J C45J C44J 0.0 . . . . ?
C46J N41J C45J C44J -165.6(13) . . . . ?
C45J N41J C46J C54J 85.4(13) . . . . ?
N42J N41J C46J C54J -77.9(14) . . . . ?
N21J C26J C51J C52J -81.6(16) . . . . ?
N21J C26J C51J O55J 94.5(14) . . . . ?
C26J C51J C52J C53J 176.3(14) . . . . ?
O55J C51J C52J C53J 0.0 . . . . ?
C51J C52J C53J C54J 0.0 . . . . ?
C52J C53J C54J O55J 0.0 . . . . ?
C52J C53J C54J C46J 175.9(16) . . . . ?
N41J C46J C54J O55J -173.0(8) . . . . ?
N41J C46J C54J C53J 11.2(19) . . . . ?
C53J C54J O55J C51J 0.0 . . . . ?
C46J C54J O55J C51J -177.3(11) . . . . ?
C26J C51J O55J C54J -177.0(11) . . . . ?
C52J C51J O55J C54J 0.0 . . . . ?
N42G Zn7 N11K C12K -83.4(5) . . . . ?
N22K Zn7 N11K C12K -175.0(5) . . . . ?
N31G Zn7 N11K C12K -149(7) . . . . ?
N31J Zn7 N11K C12K 92.1(5) . . . . ?
N42J Zn7 N11K C12K 16.4(5) . . . . ?
N42G Zn7 N11K C16K 106.4(4) . . . . ?
N22K Zn7 N11K C16K 14.8(4) . . . . ?
N31G Zn7 N11K C16K 41(8) . . . . ?
N31J Zn7 N11K C16K -78.1(4) . . . . ?
N42J Zn7 N11K C16K -153.7(4) . . . . ?
C16K N11K C12K C13K 0.0 . . . . ?
Zn7 N11K C12K C13K -169.6(6) . . . . ?
N11K C12K C13K C14K 0.0 . . . . ?
C12K C13K C14K C15K 0.0 . . . . ?
C13K C14K C15K C16K 0.0 . . . . ?
C14K C15K C16K C23K -177.4(9) . . . . ?
C14K C15K C16K N11K 0.0 . . . . ?
C12K N11K C16K C23K 177.7(8) . . . . ?
Zn7 N11K C16K C23K -11.6(7) . . . . ?
C12K N11K C16K C15K 0.0 . . . . ?
Zn7 N11K C16K C15K 170.7(5) . . . . ?
C25K N21K N22K C23K 0.0 . . . . ?
C26K N21K N22K C23K 171.8(10) . . . . ?
C25K N21K N22K Zn7 158.9(8) . . . . ?
C26K N21K N22K Zn7 -29.3(12) . . . . ?
N42G Zn7 N22K N21K 84.0(8) . . . . ?
N31G Zn7 N22K N21K 7.6(8) . . . . ?
N31J Zn7 N22K N21K -88.5(8) . . . . ?
N11K Zn7 N22K N21K -173.5(8) . . . . ?
N42J Zn7 N22K N21K -128.6(13) . . . . ?
N42G Zn7 N22K C23K -117.3(5) . . . . ?
N31G Zn7 N22K C23K 166.3(5) . . . . ?
N31J Zn7 N22K C23K 70.1(5) . . . . ?
N11K Zn7 N22K C23K -14.9(4) . . . . ?
N42J Zn7 N22K C23K 30.1(15) . . . . ?
C15K C16K C23K C24K -4.1(12) . . . . ?
N11K C16K C23K C24K 178.4(6) . . . . ?
C15K C16K C23K N22K 175.0(5) . . . . ?
N11K C16K C23K N22K -2.6(10) . . . . ?
N21K N22K C23K C16K -179.3(10) . . . . ?
Zn7 N22K C23K C16K 15.1(9) . . . . ?
N21K N22K C23K C24K 0.0 . . . . ?
Zn7 N22K C23K C24K -165.7(6) . . . . ?
C16K C23K C24K C25K 179.2(11) . . . . ?
N22K C23K C24K C25K 0.0 . . . . ?
C23K C24K C25K N21K 0.0 . . . . ?
N22K N21K C25K C24K 0.0 . . . . ?
C26K N21K C25K C24K -170.2(12) . . . . ?
N22K N21K C26K C51K -91.1(11) . . . . ?
C25K N21K C26K C51K 78.3(14) . . . . ?
N31H Zn8 N31K C32K -127(4) . . . . ?
N42K Zn8 N31K C32K -177.1(6) . . . . ?
N31L Zn8 N31K C32K 8.4(6) . . . . ?
N42H Zn8 N31K C32K -84.8(6) . . . . ?
N42L Zn8 N31K C32K 81.8(5) . . . . ?
N31H Zn8 N31K C36K 52(4) . . . . ?
N42K Zn8 N31K C36K 1.4(4) . . . . ?
N31L Zn8 N31K C36K -173.1(4) . . . . ?
N42H Zn8 N31K C36K 93.8(5) . . . . ?
N42L Zn8 N31K C36K -99.7(5) . . . . ?
C36K N31K C32K C33K 0.0 . . . . ?
Zn8 N31K C32K C33K 178.5(6) . . . . ?
N31K C32K C33K C34K 0.0 . . . . ?
C32K C33K C34K C35K 0.0 . . . . ?
C33K C34K C35K C36K 0.0 . . . . ?
C34K C35K C36K C43K -177.7(10) . . . . ?
C34K C35K C36K N31K 0.0 . . . . ?
C32K N31K C36K C43K 177.8(9) . . . . ?
Zn8 N31K C36K C43K -0.8(8) . . . . ?
C32K N31K C36K C35K 0.0 . . . . ?
Zn8 N31K C36K C35K -178.6(5) . . . . ?
C46K N41K N42K C43K -175.6(10) . . . . ?
C45K N41K N42K C43K 0.0 . . . . ?
C46K N41K N42K Zn8 2.8(13) . . . . ?
C45K N41K N42K Zn8 178.5(9) . . . . ?
N31K Zn8 N42K N41K 180(100) . . . . ?
N31H Zn8 N42K N41K 3.7(9) . . . . ?
N31L Zn8 N42K N41K -121(3) . . . . ?
N42H Zn8 N42K N41K 81.0(8) . . . . ?
N42L Zn8 N42K N41K -93.2(8) . . . . ?
N31K Zn8 N42K C43K -1.7(5) . . . . ?
N31H Zn8 N42K C43K -177.8(5) . . . . ?
N31L Zn8 N42K C43K 57(3) . . . . ?
N42H Zn8 N42K C43K -100.5(5) . . . . ?
N42L Zn8 N42K C43K 85.3(5) . . . . ?
C35K C36K C43K C44K -1.9(13) . . . . ?
N31K C36K C43K C44K -180(100) . . . . ?
C35K C36K C43K N42K 177.0(5) . . . . ?
N31K C36K C43K N42K -0.8(10) . . . . ?
N41K N42K C43K C36K -179.1(10) . . . . ?
Zn8 N42K C43K C36K 1.9(9) . . . . ?
N41K N42K C43K C44K 0.0 . . . . ?
Zn8 N42K C43K C44K -179.0(6) . . . . ?
C36K C43K C44K C45K 179(100) . . . . ?
N42K C43K C44K C45K 0.0 . . . . ?
C46K N41K C45K C44K 175.3(11) . . . . ?
N42K N41K C45K C44K 0.0 . . . . ?
C43K C44K C45K N41K 0.0 . . . . ?
C45K N41K C46K C54K 106.6(11) . . . . ?
N42K N41K C46K C54K -78.8(13) . . . . ?
N21K C26K C51K C52K -57.6(17) . . . . ?
N21K C26K C51K O55K 128.5(9) . . . . ?
C26K C51K C52K C53K -174.1(15) . . . . ?
O55K C51K C52K C53K 0.0 . . . . ?
C51K C52K C53K C54K 0.0 . . . . ?
C52K C53K C54K O55K 0.0 . . . . ?
C52K C53K C54K C46K -178.9(14) . . . . ?
N41K C46K C54K C53K -7.1(18) . . . . ?
N41K C46K C54K O55K 174.0(9) . . . . ?
C26K C51K O55K C54K 175.8(11) . . . . ?
C52K C51K O55K C54K 0.0 . . . . ?
C53K C54K O55K C51K 0.0 . . . . ?
C46K C54K O55K C51K 179.2(10) . . . . ?
N22I Zn5 N11L C12L 17.5(5) . . . . ?
N31E Zn5 N11L C12L -86.3(5) . . . . ?
N11I Zn5 N11L C12L 94.0(5) . . . . ?
N22L Zn5 N11L C12L -175.9(6) . . . . ?
N42E Zn5 N11L C12L -117.7(17) . . . . ?
N22I Zn5 N11L C16L -157.9(4) . . . . ?
N31E Zn5 N11L C16L 98.4(4) . . . . ?
N11I Zn5 N11L C16L -81.4(4) . . . . ?
N22L Zn5 N11L C16L 8.7(4) . . . . ?
N42E Zn5 N11L C16L 66.9(18) . . . . ?
C16L N11L C12L C13L 0.0 . . . . ?
Zn5 N11L C12L C13L -175.1(6) . . . . ?
N11L C12L C13L C14L 0.0 . . . . ?
C12L C13L C14L C15L 0.0 . . . . ?
C13L C14L C15L C16L 0.0 . . . . ?
C12L N11L C16L C23L -179.9(9) . . . . ?
Zn5 N11L C16L C23L -4.2(8) . . . . ?
C12L N11L C16L C15L 0.0 . . . . ?
Zn5 N11L C16L C15L 175.7(5) . . . . ?
C14L C15L C16L C23L 179.9(9) . . . . ?
C14L C15L C16L N11L 0.0 . . . . ?
C25L N21L N22L C23L 0.0 . . . . ?
C26L N21L N22L C23L 175.2(11) . . . . ?
C25L N21L N22L Zn5 157.5(8) . . . . ?
C26L N21L N22L Zn5 -27.3(12) . . . . ?
N22I Zn5 N22L N21L -118.9(12) . . . . ?
N31E Zn5 N22L N21L 99.3(7) . . . . ?
N11I Zn5 N22L N21L -78.2(7) . . . . ?
N11L Zn5 N22L N21L -168.6(8) . . . . ?
N42E Zn5 N22L N21L 20.9(7) . . . . ?
N22I Zn5 N22L C23L 37.9(14) . . . . ?
N31E Zn5 N22L C23L -103.9(5) . . . . ?
N11I Zn5 N22L C23L 78.6(5) . . . . ?
N11L Zn5 N22L C23L -11.8(5) . . . . ?
N42E Zn5 N22L C23L 177.8(5) . . . . ?
N11L C16L C23L C24L 170.2(7) . . . . ?
C15L C16L C23L C24L -9.8(13) . . . . ?
N11L C16L C23L N22L -6.8(10) . . . . ?
C15L C16L C23L N22L 173.3(5) . . . . ?
N21L N22L C23L C16L 177.7(10) . . . . ?
Zn5 N22L C23L C16L 14.1(8) . . . . ?
N21L N22L C23L C24L 0.0 . . . . ?
Zn5 N22L C23L C24L -163.6(6) . . . . ?
C16L C23L C24L C25L -177.1(12) . . . . ?
N22L C23L C24L C25L 0.0 . . . . ?
C23L C24L C25L N21L 0.0 . . . . ?
N22L N21L C25L C24L 0.0 . . . . ?
C26L N21L C25L C24L -175.0(11) . . . . ?
N22L N21L C26L C51L -104.4(11) . . . . ?
C25L N21L C26L C51L 69.8(13) . . . . ?
N31K Zn8 N31L C32L -91.3(5) . . . . ?
N31H Zn8 N31L C32L 85.2(5) . . . . ?
N42K Zn8 N31L C32L -149(3) . . . . ?
N42H Zn8 N31L C32L 8.5(5) . . . . ?
N42L Zn8 N31L C32L -178.1(5) . . . . ?
N31K Zn8 N31L C36L 100.5(4) . . . . ?
N31H Zn8 N31L C36L -83.0(4) . . . . ?
N42K Zn8 N31L C36L 43(3) . . . . ?
N42H Zn8 N31L C36L -159.7(4) . . . . ?
N42L Zn8 N31L C36L 13.7(4) . . . . ?
C36L N31L C32L C33L 0.0 . . . . ?
Zn8 N31L C32L C33L -167.8(6) . . . . ?
N31L C32L C33L C34L 0.0 . . . . ?
C32L C33L C34L C35L 0.0 . . . . ?
C33L C34L C35L C36L 0.0 . . . . ?
C34L C35L C36L C43L -175.1(9) . . . . ?
C34L C35L C36L N31L 0.0 . . . . ?
C32L N31L C36L C43L 175.5(8) . . . . ?
Zn8 N31L C36L C43L -16.0(7) . . . . ?
C32L N31L C36L C35L 0.0 . . . . ?
Zn8 N31L C36L C35L 168.5(5) . . . . ?
C45L N41L N42L C43L 0.0 . . . . ?
C46L N41L N42L C43L 166.4(10) . . . . ?
C45L N41L N42L Zn8 166.2(8) . . . . ?
C46L N41L N42L Zn8 -27.5(12) . . . . ?
N31K Zn8 N42L C43L -107.9(5) . . . . ?
N31H Zn8 N42L C43L 74.4(5) . . . . ?
N42K Zn8 N42L C43L 173.6(5) . . . . ?
N31L Zn8 N42L C43L -9.6(5) . . . . ?
N42H Zn8 N42L C43L 15.2(14) . . . . ?
N31K Zn8 N42L N41L 86.3(7) . . . . ?
N31H Zn8 N42L N41L -91.4(7) . . . . ?
N42K Zn8 N42L N41L 7.8(8) . . . . ?
N31L Zn8 N42L N41L -175.4(8) . . . . ?
N42H Zn8 N42L N41L -150.6(11) . . . . ?
C35L C36L C43L C44L -4.0(12) . . . . ?
N31L C36L C43L C44L -179.3(6) . . . . ?
C35L C36L C43L N42L -177.8(5) . . . . ?
N31L C36L C43L N42L 6.9(10) . . . . ?
N41L N42L C43L C36L 175.2(9) . . . . ?
Zn8 N42L C43L C36L 4.9(8) . . . . ?
N41L N42L C43L C44L 0.0 . . . . ?
Zn8 N42L C43L C44L -170.2(6) . . . . ?
C36L C43L C44L C45L -174.3(11) . . . . ?
N42L C43L C44L C45L 0.0 . . . . ?
C43L C44L C45L N41L 0.0 . . . . ?
N42L N41L C45L C44L 0.0 . . . . ?
C46L N41L C45L C44L -165.0(11) . . . . ?
N42L N41L C46L C54L -79.0(11) . . . . ?
C45L N41L C46L C54L 84.2(11) . . . . ?
N21L C26L C51L C52L -68.3(15) . . . . ?
N21L C26L C51L O55L 106.8(11) . . . . ?
C26L C51L C52L C53L 175.4(13) . . . . ?
O55L C51L C52L C53L 0.0 . . . . ?
C51L C52L C53L C54L 0.0 . . . . ?
C52L C53L C54L O55L 0.0 . . . . ?
C52L C53L C54L C46L 173.8(14) . . . . ?
N41L C46L C54L O55L -178.3(7) . . . . ?
N41L C46L C54L C53L 8.2(16) . . . . ?
C53L C54L O55L C51L 0.0 . . . . ?
C46L C54L O55L C51L -175.5(10) . . . . ?
C26L C51L O55L C54L -176.4(10) . . . . ?
C52L C51L O55L C54L 0.0 . . . . ?
N22M Zn9 N11M C12M -178.6(6) . . . . ?
N31Q Zn9 N11M C12M 88.8(6) . . . . ?
N22R Zn9 N11M C12M -84.5(6) . . . . ?
N11R Zn9 N11M C12M -63(7) . . . . ?
N42Q Zn9 N11M C12M 11.8(6) . . . . ?
N22M Zn9 N11M C16M 5.3(4) . . . . ?
N31Q Zn9 N11M C16M -87.3(5) . . . . ?
N22R Zn9 N11M C16M 99.4(4) . . . . ?
N11R Zn9 N11M C16M 121(7) . . . . ?
N42Q Zn9 N11M C16M -164.3(5) . . . . ?
C16M N11M C12M C13M 0.0 . . . . ?
Zn9 N11M C12M C13M -175.8(6) . . . . ?
N11M C12M C13M C14M 0.0 . . . . ?
C12M C13M C14M C15M 0.0 . . . . ?
C13M C14M C15M C16M 0.0 . . . . ?
C14M C15M C16M C23M 178.3(9) . . . . ?
C14M C15M C16M N11M 0.0 . . . . ?
C12M N11M C16M C23M -178.4(9) . . . . ?
Zn9 N11M C16M C23M -2.0(8) . . . . ?
C12M N11M C16M C15M 0.0 . . . . ?
Zn9 N11M C16M C15M 176.4(5) . . . . ?
C26M N21M N22M C23M -179.7(11) . . . . ?
C25M N21M N22M C23M 0.0 . . . . ?
C26M N21M N22M Zn9 -10.4(13) . . . . ?
C25M N21M N22M Zn9 169.3(8) . . . . ?
N31Q Zn9 N22M N21M -85.2(8) . . . . ?
N22R Zn9 N22M N21M 82.4(8) . . . . ?
N11M Zn9 N22M N21M -176.6(8) . . . . ?
N11R Zn9 N22M N21M 6.3(8) . . . . ?
N42Q Zn9 N22M N21M -130.1(15) . . . . ?
N31Q Zn9 N22M C23M 83.6(6) . . . . ?
N22R Zn9 N22M C23M -108.9(5) . . . . ?
N11M Zn9 N22M C23M -7.8(5) . . . . ?
N11R Zn9 N22M C23M 175.1(5) . . . . ?
N42Q Zn9 N22M C23M 38.7(17) . . . . ?
C15M C16M C23M N22M 176.9(5) . . . . ?
N11M C16M C23M N22M -4.7(10) . . . . ?
C15M C16M C23M C24M -1.3(13) . . . . ?
N11M C16M C23M C24M 177.0(7) . . . . ?
N21M N22M C23M C16M -178.7(10) . . . . ?
Zn9 N22M C23M C16M 9.5(9) . . . . ?
N21M N22M C23M C24M 0.0 . . . . ?
Zn9 N22M C23M C24M -171.9(6) . . . . ?
C16M C23M C24M C25M 178.3(12) . . . . ?
N22M C23M C24M C25M 0.0 . . . . ?
C23M C24M C25M N21M 0.0 . . . . ?
C26M N21M C25M C24M 179.7(12) . . . . ?
N22M N21M C25M C24M 0.0 . . . . ?
N22M N21M C26M C51M -74.4(14) . . . . ?
C25M N21M C26M C51M 106.0(12) . . . . ?
N11T Zn10 N31M C32M -134(4) . . . . ?
N11N Zn10 N31M C32M 9.6(5) . . . . ?
N22T Zn10 N31M C32M -85.0(5) . . . . ?
N42M Zn10 N31M C32M -175.8(6) . . . . ?
N22N Zn10 N31M C32M 86.1(5) . . . . ?
N11T Zn10 N31M C36M 50(4) . . . . ?
N11N Zn10 N31M C36M -166.2(5) . . . . ?
N22T Zn10 N31M C36M 99.2(5) . . . . ?
N42M Zn10 N31M C36M 8.4(4) . . . . ?
N22N Zn10 N31M C36M -89.7(5) . . . . ?
C36M N31M C32M C33M 0.0 . . . . ?
Zn10 N31M C32M C33M -175.6(6) . . . . ?
N31M C32M C33M C34M 0.0 . . . . ?
C32M C33M C34M C35M 0.0 . . . . ?
C33M C34M C35M C36M 0.0 . . . . ?
C34M C35M C36M N31M 0.0 . . . . ?
C34M C35M C36M C43M -176.0(10) . . . . ?
C32M N31M C36M C35M 0.0 . . . . ?
Zn10 N31M C36M C35M 176.0(6) . . . . ?
C32M N31M C36M C43M 176.4(9) . . . . ?
Zn10 N31M C36M C43M -7.6(8) . . . . ?
C46M N41M N42M C43M 179.1(11) . . . . ?
C45M N41M N42M C43M 0.0 . . . . ?
C46M N41M N42M Zn10 -6.9(13) . . . . ?
C45M N41M N42M Zn10 174.0(9) . . . . ?
N11T Zn10 N42M C43M 176.0(5) . . . . ?
N11N Zn10 N42M C43M 16.7(18) . . . . ?
N22T Zn10 N42M C43M -108.4(5) . . . . ?
N31M Zn10 N42M C43M -7.6(5) . . . . ?
N22N Zn10 N42M C43M 78.5(5) . . . . ?
N11T Zn10 N42M N41M 2.2(9) . . . . ?
N11N Zn10 N42M N41M -157.1(14) . . . . ?
N22T Zn10 N42M N41M 77.8(8) . . . . ?
N31M Zn10 N42M N41M 178.6(9) . . . . ?
N22N Zn10 N42M N41M -95.4(8) . . . . ?
C35M C36M C43M N42M 176.9(6) . . . . ?
N31M C36M C43M N42M 0.7(10) . . . . ?
C35M C36M C43M C44M -0.2(13) . . . . ?
N31M C36M C43M C44M -176.3(7) . . . . ?
N41M N42M C43M C36M -177.7(10) . . . . ?
Zn10 N42M C43M C36M 6.5(9) . . . . ?
N41M N42M C43M C44M 0.0 . . . . ?
Zn10 N42M C43M C44M -175.8(6) . . . . ?
C36M C43M C44M C45M 177.3(12) . . . . ?
N42M C43M C44M C45M 0.0 . . . . ?
C43M C44M C45M N41M 0.0 . . . . ?
C46M N41M C45M C44M -179.0(12) . . . . ?
N42M N41M C45M C44M 0.0 . . . . ?
N42M N41M C46M C54M -95.0(12) . . . . ?
C45M N41M C46M C54M 83.9(13) . . . . ?
N21M C26M C51M C52M -20.4(18) . . . . ?
N21M C26M C51M O55M 157.6(9) . . . . ?
O55M C51M C52M C53M 0.0 . . . . ?
C26M C51M C52M C53M 178.1(14) . . . . ?
C51M C52M C53M C54M 0.0 . . . . ?
C52M C53M C54M O55M 0.0 . . . . ?
C52M C53M C54M C46M 179.4(14) . . . . ?
N41M C46M C54M O55M 140.7(9) . . . . ?
N41M C46M C54M C53M -38.6(17) . . . . ?
C52M C51M O55M C54M 0.0 . . . . ?
C26M C51M O55M C54M -178.5(11) . . . . ?
C53M C54M O55M C51M 0.0 . . . . ?
C46M C54M O55M C51M -179.6(11) . . . . ?
N11T Zn10 N11N C12N 88.3(6) . . . . ?
N22T Zn10 N11N C12N 12.9(6) . . . . ?
N42M Zn10 N11N C12N -112.1(16) . . . . ?
N31M Zn10 N11N C12N -88.5(5) . . . . ?
N22N Zn10 N11N C12N -176.0(6) . . . . ?
N11T Zn10 N11N C16N -95.9(5) . . . . ?
N22T Zn10 N11N C16N -171.3(5) . . . . ?
N42M Zn10 N11N C16N 63.7(17) . . . . ?
N31M Zn10 N11N C16N 87.3(5) . . . . ?
N22N Zn10 N11N C16N -0.3(5) . . . . ?
C16N N11N C12N C13N 0.0 . . . . ?
Zn10 N11N C12N C13N 175.6(6) . . . . ?
N11N C12N C13N C14N 0.0 . . . . ?
C12N C13N C14N C15N 0.0 . . . . ?
C13N C14N C15N C16N 0.0 . . . . ?
C14N C15N C16N C23N -173.5(9) . . . . ?
C14N C15N C16N N11N 0.0 . . . . ?
C12N N11N C16N C23N 173.6(9) . . . . ?
Zn10 N11N C16N C23N -2.4(8) . . . . ?
C12N N11N C16N C15N 0.0 . . . . ?
Zn10 N11N C16N C15N -176.0(6) . . . . ?
C26N N21N N22N C23N 176.8(12) . . . . ?
C25N N21N N22N C23N 0.0 . . . . ?
C26N N21N N22N Zn10 1.9(14) . . . . ?
C25N N21N N22N Zn10 -174.9(9) . . . . ?
N11T Zn10 N22N N21N -90.6(8) . . . . ?
N11N Zn10 N22N N21N 177.4(8) . . . . ?
N22T Zn10 N22N N21N -137.8(15) . . . . ?
N42M Zn10 N22N N21N 9.3(8) . . . . ?
N31M Zn10 N22N N21N 85.8(8) . . . . ?
N11T Zn10 N22N C23N 94.6(5) . . . . ?
N11N Zn10 N22N C23N 2.7(5) . . . . ?
N22T Zn10 N22N C23N 47.5(18) . . . . ?
N42M Zn10 N22N C23N -165.4(5) . . . . ?
N31M Zn10 N22N C23N -88.9(5) . . . . ?
C15N C16N C23N C24N -3.3(13) . . . . ?
N11N C16N C23N C24N -176.8(7) . . . . ?
C15N C16N C23N N22N 178.5(6) . . . . ?
N11N C16N C23N N22N 5.0(10) . . . . ?
N21N N22N C23N C16N 178.7(10) . . . . ?
Zn10 N22N C23N C16N -4.9(9) . . . . ?
N21N N22N C23N C24N 0.0 . . . . ?
Zn10 N22N C23N C24N 176.4(6) . . . . ?
C16N C23N C24N C25N -178.3(12) . . . . ?
N22N C23N C24N C25N 0.0 . . . . ?
C26N N21N C25N C24N -176.7(12) . . . . ?
N22N N21N C25N C24N 0.0 . . . . ?
C23N C24N C25N N21N 0.0 . . . . ?
C25N N21N C26N C51N 46.7(15) . . . . ?
N22N N21N C26N C51N -129.4(10) . . . . ?
N22U Zn11 N31N C32N -119.3(19) . . . . ?
N11U Zn11 N31N C32N -86.7(5) . . . . ?
N22P Zn11 N31N C32N 17.1(5) . . . . ?
N11P Zn11 N31N C32N 94.0(5) . . . . ?
N42N Zn11 N31N C32N -175.3(5) . . . . ?
N22U Zn11 N31N C36N 62(2) . . . . ?
N11U Zn11 N31N C36N 94.2(4) . . . . ?
N22P Zn11 N31N C36N -162.0(4) . . . . ?
N11P Zn11 N31N C36N -85.1(4) . . . . ?
N42N Zn11 N31N C36N 5.6(4) . . . . ?
C36N N31N C32N C33N 0.0 . . . . ?
Zn11 N31N C32N C33N -179.1(5) . . . . ?
N31N C32N C33N C34N 0.0 . . . . ?
C32N C33N C34N C35N 0.0 . . . . ?
C33N C34N C35N C36N 0.0 . . . . ?
C34N C35N C36N C43N -177.0(9) . . . . ?
C34N C35N C36N N31N 0.0 . . . . ?
C32N N31N C36N C43N 177.3(8) . . . . ?
Zn11 N31N C36N C43N -3.5(7) . . . . ?
C32N N31N C36N C35N 0.0 . . . . ?
Zn11 N31N C36N C35N 179.1(5) . . . . ?
C45N N41N N42N C43N 0.0 . . . . ?
C46N N41N N42N C43N 170.7(9) . . . . ?
C45N N41N N42N Zn11 173.2(8) . . . . ?
C46N N41N N42N Zn11 -16.1(12) . . . . ?
N22U Zn11 N42N C43N -177.8(4) . . . . ?
N11U Zn11 N42N C43N -101.3(5) . . . . ?
N22P Zn11 N42N C43N 40.1(13) . . . . ?
N11P Zn11 N42N C43N 80.2(5) . . . . ?
N31N Zn11 N42N C43N -6.5(4) . . . . ?
N22U Zn11 N42N N41N 9.1(8) . . . . ?
N11U Zn11 N42N N41N 85.6(7) . . . . ?
N22P Zn11 N42N N41N -133.0(11) . . . . ?
N11P Zn11 N42N N41N -92.9(7) . . . . ?
N31N Zn11 N42N N41N -180(100) . . . . ?
C35N C36N C43N N42N 174.5(5) . . . . ?
N31N C36N C43N N42N -2.7(9) . . . . ?
C35N C36N C43N C44N -2.2(12) . . . . ?
N31N C36N C43N C44N -179.4(6) . . . . ?
N41N N42N C43N C36N -177.4(9) . . . . ?
Zn11 N42N C43N C36N 7.4(8) . . . . ?
N41N N42N C43N C44N 0.0 . . . . ?
Zn11 N42N C43N C44N -175.2(6) . . . . ?
C36N C43N C44N C45N 177.0(10) . . . . ?
N42N C43N C44N C45N 0.0 . . . . ?
C43N C44N C45N N41N 0.0 . . . . ?
N42N N41N C45N C44N 0.0 . . . . ?
C46N N41N C45N C44N -169.9(10) . . . . ?
C45N N41N C46N C54N 76.0(12) . . . . ?
N42N N41N C46N C54N -92.5(11) . . . . ?
N21N C26N C51N O55N 92.9(12) . . . . ?
N21N C26N C51N C52N -87.3(14) . . . . ?
O55N C51N C52N C53N 0.0 . . . . ?
C26N C51N C52N C53N -179.8(14) . . . . ?
C51N C52N C53N C54N 0.0 . . . . ?
C52N C53N C54N O55N 0.0 . . . . ?
C52N C53N C54N C46N 175.0(15) . . . . ?
N41N C46N C54N C53N 16.6(17) . . . . ?
N41N C46N C54N O55N -168.7(8) . . . . ?
C52N C51N O55N C54N 0.0 . . . . ?
C26N C51N O55N C54N 179.8(11) . . . . ?
C53N C54N O55N C51N 0.0 . . . . ?
C46N C54N O55N C51N -176.1(11) . . . . ?
N22U Zn11 N11P C12P -82.2(6) . . . . ?
N11U Zn11 N11P C12P -61(15) . . . . ?
N22P Zn11 N11P C12P -174.4(6) . . . . ?
N42N Zn11 N11P C12P 16.9(5) . . . . ?
N31N Zn11 N11P C12P 92.0(5) . . . . ?
N22U Zn11 N11P C16P 105.6(5) . . . . ?
N11U Zn11 N11P C16P 127(14) . . . . ?
N22P Zn11 N11P C16P 13.4(4) . . . . ?
N42N Zn11 N11P C16P -155.2(5) . . . . ?
N31N Zn11 N11P C16P -80.1(4) . . . . ?
C16P N11P C12P C13P 0.0 . . . . ?
Zn11 N11P C12P C13P -171.7(6) . . . . ?
N11P C12P C13P C14P 0.0 . . . . ?
C12P C13P C14P C15P 0.0 . . . . ?
C13P C14P C15P C16P 0.0 . . . . ?
C14P C15P C16P C23P -173.8(9) . . . . ?
C14P C15P C16P N11P 0.0 . . . . ?
C12P N11P C16P C23P 174.1(9) . . . . ?
Zn11 N11P C16P C23P -13.2(8) . . . . ?
C12P N11P C16P C15P 0.0 . . . . ?
Zn11 N11P C16P C15P 172.7(5) . . . . ?
C26P N21P N22P C23P 175.0(11) . . . . ?
C25P N21P N22P C23P 0.0 . . . . ?
C26P N21P N22P Zn11 -18.9(13) . . . . ?
C25P N21P N22P Zn11 166.1(9) . . . . ?
N22U Zn11 N22P C23P -112.9(5) . . . . ?
N11U Zn11 N22P C23P 169.7(5) . . . . ?
N11P Zn11 N22P C23P -11.7(5) . . . . ?
N42N Zn11 N22P C23P 29.6(13) . . . . ?
N31N Zn11 N22P C23P 74.2(5) . . . . ?
N22U Zn11 N22P N21P 81.4(8) . . . . ?
N11U Zn11 N22P N21P 3.9(8) . . . . ?
N11P Zn11 N22P N21P -177.5(8) . . . . ?
N42N Zn11 N22P N21P -136.1(11) . . . . ?
N31N Zn11 N22P N21P -91.5(8) . . . . ?
C15P C16P C23P N22P 176.8(5) . . . . ?
N11P C16P C23P N22P 2.8(10) . . . . ?
C15P C16P C23P C24P -4.4(13) . . . . ?
N11P C16P C23P C24P -178.3(7) . . . . ?
N21P N22P C23P C16P 179.1(10) . . . . ?
Zn11 N22P C23P C16P 9.0(9) . . . . ?
N21P N22P C23P C24P 0.0 . . . . ?
Zn11 N22P C23P C24P -170.1(6) . . . . ?
C16P C23P C24P C25P -179(100) . . . . ?
N22P C23P C24P C25P 0.0 . . . . ?
C23P C24P C25P N21P 0.0 . . . . ?
C26P N21P C25P C24P -174.4(12) . . . . ?
N22P N21P C25P C24P 0.0 . . . . ?
N22P N21P C26P C51P -90.1(12) . . . . ?
C25P N21P C26P C51P 83.6(13) . . . . ?
N42P Zn12 N31P C32P 177.8(6) . . . . ?
N22V Zn12 N31P C32P -86.0(6) . . . . ?
N11Q Zn12 N31P C32P 4.4(6) . . . . ?
N11V Zn12 N31P C32P 24(13) . . . . ?
N22Q Zn12 N31P C32P 82.2(6) . . . . ?
N42P Zn12 N31P C36P 7.6(4) . . . . ?
N22V Zn12 N31P C36P 103.8(5) . . . . ?
N11Q Zn12 N31P C36P -165.8(5) . . . . ?
N11V Zn12 N31P C36P -146(13) . . . . ?
N22Q Zn12 N31P C36P -88.0(5) . . . . ?
C36P N31P C32P C33P 0.0 . . . . ?
Zn12 N31P C32P C33P -169.5(6) . . . . ?
N31P C32P C33P C34P 0.0 . . . . ?
C32P C33P C34P C35P 0.0 . . . . ?
C33P C34P C35P C36P 0.0 . . . . ?
C34P C35P C36P C43P 172.9(9) . . . . ?
C34P C35P C36P N31P 0.0 . . . . ?
C32P N31P C36P C43P -173.2(9) . . . . ?
Zn12 N31P C36P C43P -2.3(8) . . . . ?
C32P N31P C36P C35P 0.0 . . . . ?
Zn12 N31P C36P C35P 170.9(6) . . . . ?
C46P N41P N42P C43P -176.3(11) . . . . ?
C45P N41P N42P C43P 0.0 . . . . ?
C46P N41P N42P Zn12 -6.8(13) . . . . ?
C45P N41P N42P Zn12 169.5(8) . . . . ?
N22V Zn12 N42P C43P -114.9(5) . . . . ?
N11Q Zn12 N42P C43P 27(3) . . . . ?
N11V Zn12 N42P C43P 167.7(5) . . . . ?
N31P Zn12 N42P C43P -11.5(5) . . . . ?
N22Q Zn12 N42P C43P 78.3(6) . . . . ?
N22V Zn12 N42P N41P 76.0(8) . . . . ?
N11Q Zn12 N42P N41P -142(2) . . . . ?
N11V Zn12 N42P N41P -1.5(8) . . . . ?
N31P Zn12 N42P N41P 179.3(8) . . . . ?
N22Q Zn12 N42P N41P -90.8(8) . . . . ?
C35P C36P C43P N42P 178.9(5) . . . . ?
N31P C36P C43P N42P -8.1(10) . . . . ?
C35P C36P C43P C44P 8.1(13) . . . . ?
N31P C36P C43P C44P -178.8(7) . . . . ?
N41P N42P C43P C36P -173.0(10) . . . . ?
Zn12 N42P C43P C36P 14.7(9) . . . . ?
N41P N42P C43P C44P 0.0 . . . . ?
Zn12 N42P C43P C44P -172.4(6) . . . . ?
C36P C43P C44P C45P 171.4(12) . . . . ?
N42P C43P C44P C45P 0.0 . . . . ?
C43P C44P C45P N41P 0.0 . . . . ?
C46P N41P C45P C44P 175.9(12) . . . . ?
N42P N41P C45P C44P 0.0 . . . . ?
N42P N41P C46P C54P -73.8(12) . . . . ?
C45P N41P C46P C54P 110.8(11) . . . . ?
N21P C26P C51P O55P 126.4(10) . . . . ?
N21P C26P C51P C52P -58.4(16) . . . . ?
O55P C51P C52P C53P 0.0 . . . . ?
C26P C51P C52P C53P -175.4(13) . . . . ?
C51P C52P C53P C54P 0.0 . . . . ?
C52P C53P C54P O55P 0.0 . . . . ?
C52P C53P C54P C46P 173.3(12) . . . . ?
N41P C46P C54P O55P 160.2(9) . . . . ?
N41P C46P C54P C53P -12.6(16) . . . . ?
C53P C54P O55P C51P 0.0 . . . . ?
C46P C54P O55P C51P -174.5(10) . . . . ?
C52P C51P O55P C54P 0.0 . . . . ?
C26P C51P O55P C54P 176.6(10) . . . . ?
N42P Zn12 N11Q C12Q -127(2) . . . . ?
N22V Zn12 N11Q C12Q 15.5(8) . . . . ?
N11V Zn12 N11Q C12Q 91.1(8) . . . . ?
N31P Zn12 N11Q C12Q -89.4(8) . . . . ?
N22Q Zn12 N11Q C12Q -179.6(9) . . . . ?
N42P Zn12 N11Q C16Q 62(2) . . . . ?
N22V Zn12 N11Q C16Q -155.0(6) . . . . ?
N11V Zn12 N11Q C16Q -79.4(6) . . . . ?
N31P Zn12 N11Q C16Q 100.1(6) . . . . ?
N22Q Zn12 N11Q C16Q 9.9(6) . . . . ?
C16Q N11Q C12Q C13Q 0.0 . . . . ?
Zn12 N11Q C12Q C13Q -169.8(9) . . . . ?
N11Q C12Q C13Q C14Q 0.0 . . . . ?
C12Q C13Q C14Q C15Q 0.0 . . . . ?
C13Q C14Q C15Q C16Q 0.0 . . . . ?
C14Q C15Q C16Q C23Q 171.4(15) . . . . ?
C14Q C15Q C16Q N11Q 0.0 . . . . ?
C12Q N11Q C16Q C23Q -171.9(14) . . . . ?
Zn12 N11Q C16Q C23Q -0.6(12) . . . . ?
C12Q N11Q C16Q C15Q 0.0 . . . . ?
Zn12 N11Q C16Q C15Q 171.3(8) . . . . ?
C26Q N21Q N22Q C23Q 179.3(16) . . . . ?
C25Q N21Q N22Q C23Q 0.0 . . . . ?
C26Q N21Q N22Q Zn12 -26.8(19) . . . . ?
C25Q N21Q N22Q Zn12 153.9(12) . . . . ?
N42P Zn12 N22Q N21Q 18.1(12) . . . . ?
N22V Zn12 N22Q N21Q -120.2(14) . . . . ?
N11Q Zn12 N22Q N21Q -170.3(12) . . . . ?
N11V Zn12 N22Q N21Q -86.1(12) . . . . ?
N31P Zn12 N22Q N21Q 95.4(12) . . . . ?
N42P Zn12 N22Q C23Q 172.1(6) . . . . ?
N22V Zn12 N22Q C23Q 33.9(15) . . . . ?
N11Q Zn12 N22Q C23Q -16.2(7) . . . . ?
N11V Zn12 N22Q C23Q 68.0(6) . . . . ?
N31P Zn12 N22Q C23Q -110.5(6) . . . . ?
C15Q C16Q C23Q N22Q 172.0(8) . . . . ?
N11Q C16Q C23Q N22Q -16.4(16) . . . . ?
C15Q C16Q C23Q C24Q 0.4(19) . . . . ?
N11Q C16Q C23Q C24Q 172.0(9) . . . . ?
N21Q N22Q C23Q C16Q -173.2(16) . . . . ?
Zn12 N22Q C23Q C16Q 23.5(13) . . . . ?
N21Q N22Q C23Q C24Q 0.0 . . . . ?
Zn12 N22Q C23Q C24Q -163.4(8) . . . . ?
C16Q C23Q C24Q C25Q 172.5(17) . . . . ?
N22Q C23Q C24Q C25Q 0.0 . . . . ?
C26Q N21Q C25Q C24Q -179.2(19) . . . . ?
N22Q N21Q C25Q C24Q 0.0 . . . . ?
C23Q C24Q C25Q N21Q 0.0 . . . . ?
N22Q N21Q C26Q C51Q -85.8(15) . . . . ?
C25Q N21Q C26Q C51Q 93.3(18) . . . . ?
N22M Zn9 N31Q C32Q -2.1(7) . . . . ?
N22R Zn9 N31Q C32Q -129.7(14) . . . . ?
N11M Zn9 N31Q C32Q 75.1(7) . . . . ?
N11R Zn9 N31Q C32Q -106.3(7) . . . . ?
N42Q Zn9 N31Q C32Q 167.5(8) . . . . ?
N22M Zn9 N31Q C36Q -178.3(6) . . . . ?
N22R Zn9 N31Q C36Q 54.1(17) . . . . ?
N11M Zn9 N31Q C36Q -101.1(6) . . . . ?
N11R Zn9 N31Q C36Q 77.5(6) . . . . ?
N42Q Zn9 N31Q C36Q -8.7(6) . . . . ?
C36Q N31Q C32Q C33Q 0.0 . . . . ?
Zn9 N31Q C32Q C33Q -176.0(9) . . . . ?
N31Q C32Q C33Q C34Q 0.0 . . . . ?
C32Q C33Q C34Q C35Q 0.0 . . . . ?
C33Q C34Q C35Q C36Q 0.0 . . . . ?
C34Q C35Q C36Q C43Q 176.7(14) . . . . ?
C34Q C35Q C36Q N31Q 0.0 . . . . ?
C32Q N31Q C36Q C43Q -176.8(13) . . . . ?
Zn9 N31Q C36Q C43Q -0.4(11) . . . . ?
C32Q N31Q C36Q C35Q 0.0 . . . . ?
Zn9 N31Q C36Q C35Q 176.4(8) . . . . ?
C46Q N41Q N42Q C43Q -170.0(15) . . . . ?
C45Q N41Q N42Q C43Q 0.0 . . . . ?
C46Q N41Q N42Q Zn9 48.3(17) . . . . ?
C45Q N41Q N42Q Zn9 -141.7(11) . . . . ?
N22M Zn9 N42Q N41Q -156.5(13) . . . . ?
N31Q Zn9 N42Q N41Q 157.1(10) . . . . ?
N22R Zn9 N42Q N41Q -8.9(10) . . . . ?
N11M Zn9 N42Q N41Q -111.5(9) . . . . ?
N11R Zn9 N42Q N41Q 65.5(9) . . . . ?
N22M Zn9 N42Q C43Q 61.8(17) . . . . ?
N31Q Zn9 N42Q C43Q 15.4(6) . . . . ?
N22R Zn9 N42Q C43Q -150.6(6) . . . . ?
N11M Zn9 N42Q C43Q 106.9(6) . . . . ?
N11R Zn9 N42Q C43Q -76.1(6) . . . . ?
C35Q C36Q C43Q N42Q -160.7(8) . . . . ?
N31Q C36Q C43Q N42Q 16.0(15) . . . . ?
C35Q C36Q C43Q C44Q 26.4(18) . . . . ?
N31Q C36Q C43Q C44Q -156.9(10) . . . . ?
N41Q N42Q C43Q C36Q -174.5(15) . . . . ?
Zn9 N42Q C43Q C36Q -22.0(12) . . . . ?
N41Q N42Q C43Q C44Q 0.0 . . . . ?
Zn9 N42Q C43Q C44Q 152.5(8) . . . . ?
C36Q C43Q C44Q C45Q 173.5(17) . . . . ?
N42Q C43Q C44Q C45Q 0.0 . . . . ?
C43Q C44Q C45Q N41Q 0.0 . . . . ?
C46Q N41Q C45Q C44Q 169.7(16) . . . . ?
N42Q N41Q C45Q C44Q 0.0 . . . . ?
N42Q N41Q C46Q C54Q -150.7(11) . . . . ?
C45Q N41Q C46Q C54Q 41(2) . . . . ?
N21Q C26Q C51Q O55Q -158.7(11) . . . . ?
N21Q C26Q C51Q C52Q 26(2) . . . . ?
O55Q C51Q C52Q C53Q 0.0 . . . . ?
C26Q C51Q C52Q C53Q 175.9(17) . . . . ?
C51Q C52Q C53Q C54Q 0.0 . . . . ?
C52Q C53Q C54Q O55Q 0.0 . . . . ?
C52Q C53Q C54Q C46Q -179.3(14) . . . . ?
N41Q C46Q C54Q O55Q 75.7(17) . . . . ?
N41Q C46Q C54Q C53Q -105.1(15) . . . . ?
C53Q C54Q O55Q C51Q 0.0 . . . . ?
C46Q C54Q O55Q C51Q 179.4(13) . . . . ?
C52Q C51Q O55Q C54Q 0.0 . . . . ?
C26Q C51Q O55Q C54Q -176.9(13) . . . . ?
N22M Zn9 N11R C12R -85.4(6) . . . . ?
N31Q Zn9 N11R C12R 7.9(6) . . . . ?
N22R Zn9 N11R C12R -178.5(6) . . . . ?
N11M Zn9 N11R C12R 160(7) . . . . ?
N42Q Zn9 N11R C12R 84.7(6) . . . . ?
N22M Zn9 N11R C16R 107.4(5) . . . . ?
N31Q Zn9 N11R C16R -159.3(5) . . . . ?
N22R Zn9 N11R C16R 14.3(5) . . . . ?
N11M Zn9 N11R C16R -8(7) . . . . ?
N42Q Zn9 N11R C16R -82.5(5) . . . . ?
C16R N11R C12R C13R 0.0 . . . . ?
Zn9 N11R C12R C13R -166.3(7) . . . . ?
N11R C12R C13R C14R 0.0 . . . . ?
C12R C13R C14R C15R 0.0 . . . . ?
C13R C14R C15R C16R 0.0 . . . . ?
C14R C15R C16R C23R -174.8(10) . . . . ?
C14R C15R C16R N11R 0.0 . . . . ?
C12R N11R C16R C23R 175.0(10) . . . . ?
Zn9 N11R C16R C23R -17.0(8) . . . . ?
C12R N11R C16R C15R 0.0 . . . . ?
Zn9 N11R C16R C15R 168.1(6) . . . . ?
C26R N21R N22R C23R 173.1(12) . . . . ?
C25R N21R N22R C23R 0.0 . . . . ?
C26R N21R N22R Zn9 -16.3(14) . . . . ?
C25R N21R N22R Zn9 170.5(9) . . . . ?
N22M Zn9 N22R N21R 76.5(8) . . . . ?
N31Q Zn9 N22R N21R -156.3(14) . . . . ?
N11M Zn9 N22R N21R -1.8(8) . . . . ?
N11R Zn9 N22R N21R 179.4(8) . . . . ?
N42Q Zn9 N22R N21R -95.8(8) . . . . ?
N22M Zn9 N22R C23R -113.5(6) . . . . ?
N31Q Zn9 N22R C23R 13.7(18) . . . . ?
N11M Zn9 N22R C23R 168.3(5) . . . . ?
N11R Zn9 N22R C23R -10.5(5) . . . . ?
N42Q Zn9 N22R C23R 74.3(6) . . . . ?
C15R C16R C23R C24R 0.5(14) . . . . ?
N11R C16R C23R C24R -174.5(7) . . . . ?
C15R C16R C23R N22R -177.1(6) . . . . ?
N11R C16R C23R N22R 8.0(11) . . . . ?
N21R N22R C23R C16R 178.2(10) . . . . ?
Zn9 N22R C23R C16R 5.4(9) . . . . ?
N21R N22R C23R C24R 0.0 . . . . ?
Zn9 N22R C23R C24R -172.8(7) . . . . ?
C16R C23R C24R C25R -177.7(13) . . . . ?
N22R C23R C24R C25R 0.0 . . . . ?
C26R N21R C25R C24R -172.9(12) . . . . ?
N22R N21R C25R C24R 0.0 . . . . ?
C23R C24R C25R N21R 0.0 . . . . ?
C25R N21R C26R C51R 85.3(13) . . . . ?
N22R N21R C26R C51R -86.5(13) . . . . ?
N42R Zn13 N31R C32R -176.8(6) . . . . ?
N22W Zn13 N31R C32R -83.0(6) . . . . ?
N31Z Zn13 N31R C32R 91.6(6) . . . . ?
N11W Zn13 N31R C32R -121(5) . . . . ?
N42Z Zn13 N31R C32R 14.7(6) . . . . ?
N42R Zn13 N31R C36R 5.6(5) . . . . ?
N22W Zn13 N31R C36R 99.4(5) . . . . ?
N31Z Zn13 N31R C36R -86.0(5) . . . . ?
N11W Zn13 N31R C36R 62(5) . . . . ?
N42Z Zn13 N31R C36R -162.9(5) . . . . ?
C36R N31R C32R C33R 0.0 . . . . ?
Zn13 N31R C32R C33R -177.5(6) . . . . ?
N31R C32R C33R C34R 0.0 . . . . ?
C32R C33R C34R C35R 0.0 . . . . ?
C33R C34R C35R C36R 0.0 . . . . ?
C34R C35R C36R C43R -176.2(10) . . . . ?
C34R C35R C36R N31R 0.0 . . . . ?
C32R N31R C36R C43R 176.5(9) . . . . ?
Zn13 N31R C36R C43R -5.8(8) . . . . ?
C32R N31R C36R C35R 0.0 . . . . ?
Zn13 N31R C36R C35R 177.7(6) . . . . ?
C46R N41R N42R C43R 180(100) . . . . ?
C45R N41R N42R C43R 0.0 . . . . ?
C46R N41R N42R Zn13 -6.9(14) . . . . ?
C45R N41R N42R Zn13 173.6(9) . . . . ?
N31R Zn13 N42R N41R -177.9(9) . . . . ?
N22W Zn13 N42R N41R 83.5(8) . . . . ?
N31Z Zn13 N42R N41R -86.5(8) . . . . ?
N11W Zn13 N42R N41R 5.8(9) . . . . ?
N42Z Zn13 N42R N41R -128.4(13) . . . . ?
N31R Zn13 N42R C43R -4.5(5) . . . . ?
N22W Zn13 N42R C43R -103.1(5) . . . . ?
N31Z Zn13 N42R C43R 86.9(5) . . . . ?
N11W Zn13 N42R C43R 179.2(5) . . . . ?
N42Z Zn13 N42R C43R 45.0(16) . . . . ?
C35R C36R C43R C44R -3.8(13) . . . . ?
N31R C36R C43R C44R 180(100) . . . . ?
C35R C36R C43R N42R 178.2(6) . . . . ?
N31R C36R C43R N42R 1.8(10) . . . . ?
N41R N42R C43R C36R 178.5(10) . . . . ?
Zn13 N42R C43R C36R 3.0(9) . . . . ?
N41R N42R C43R C44R 0.0 . . . . ?
Zn13 N42R C43R C44R -175.5(6) . . . . ?
C36R C43R C44R C45R -178.2(12) . . . . ?
N42R C43R C44R C45R 0.0 . . . . ?
C46R N41R C45R C44R -180(100) . . . . ?
N42R N41R C45R C44R 0.0 . . . . ?
C43R C44R C45R N41R 0.0 . . . . ?
C45R N41R C46R C54R 105.5(11) . . . . ?
N42R N41R C46R C54R -73.9(14) . . . . ?
N21R C26R C51R C52R -47.3(17) . . . . ?
N21R C26R C51R O55R 134.2(10) . . . . ?
C26R C51R C52R C53R -178.6(14) . . . . ?
O55R C51R C52R C53R 0.0 . . . . ?
C51R C52R C53R C54R 0.0 . . . . ?
C52R C53R C54R O55R 0.0 . . . . ?
C52R C53R C54R C46R 179.9(13) . . . . ?
N41R C46R C54R O55R 164.5(9) . . . . ?
N41R C46R C54R C53R -15.4(18) . . . . ?
C53R C54R O55R C51R 0.0 . . . . ?
C46R C54R O55R C51R -179.9(10) . . . . ?
C26R C51R O55R C54R 179.0(11) . . . . ?
C52R C51R O55R C54R 0.0 . . . . ?
N11N Zn10 N11T C12T 90.8(6) . . . . ?
N22T Zn10 N11T C12T -175.7(6) . . . . ?
N42M Zn10 N11T C12T -84.6(6) . . . . ?
N31M Zn10 N11T C12T -126(4) . . . . ?
N22N Zn10 N11T C12T 14.0(6) . . . . ?
N11N Zn10 N11T C16T -85.4(5) . . . . ?
N22T Zn10 N11T C16T 8.2(5) . . . . ?
N42M Zn10 N11T C16T 99.2(5) . . . . ?
N31M Zn10 N11T C16T 58(4) . . . . ?
N22N Zn10 N11T C16T -162.2(5) . . . . ?
C16T N11T C12T C13T 0.0 . . . . ?
Zn10 N11T C12T C13T -176.1(7) . . . . ?
N11T C12T C13T C14T 0.0 . . . . ?
C12T C13T C14T C15T 0.0 . . . . ?
C13T C14T C15T C16T 0.0 . . . . ?
C14T C15T C16T C23T -173.3(12) . . . . ?
C14T C15T C16T N11T 0.0 . . . . ?
C12T N11T C16T C23T 174.0(10) . . . . ?
Zn10 N11T C16T C23T -9.7(9) . . . . ?
C12T N11T C16T C15T 0.0 . . . . ?
Zn10 N11T C16T C15T 176.3(7) . . . . ?
C26T N21T N22T C23T -179.7(12) . . . . ?
C25T N21T N22T C23T 0.0 . . . . ?
C26T N21T N22T Zn10 -5.2(15) . . . . ?
C25T N21T N22T Zn10 174.5(10) . . . . ?
N11T Zn10 N22T N21T -179.6(10) . . . . ?
N11N Zn10 N22T N21T -87.3(9) . . . . ?
N42M Zn10 N22T N21T 82.0(9) . . . . ?
N31M Zn10 N22T N21T 4.7(9) . . . . ?
N22N Zn10 N22T N21T -130.7(16) . . . . ?
N11T Zn10 N22T C23T -5.2(5) . . . . ?
N11N Zn10 N22T C23T 87.1(6) . . . . ?
N42M Zn10 N22T C23T -103.7(5) . . . . ?
N31M Zn10 N22T C23T 179.0(5) . . . . ?
N22N Zn10 N22T C23T 43.7(19) . . . . ?
C15T C16T C23T C24T -3.9(15) . . . . ?
N11T C16T C23T C24T -177.5(7) . . . . ?
C15T C16T C23T N22T 178.5(6) . . . . ?
N11T C16T C23T N22T 4.9(12) . . . . ?
N21T N22T C23T C16T 178.2(12) . . . . ?
Zn10 N22T C23T C16T 2.0(10) . . . . ?
N21T N22T C23T C24T 0.0 . . . . ?
Zn10 N22T C23T C24T -176.1(7) . . . . ?
C16T C23T C24T C25T -177.9(14) . . . . ?
N22T C23T C24T C25T 0.0 . . . . ?
C23T C24T C25T N21T 0.0 . . . . ?
C26T N21T C25T C24T 179.7(14) . . . . ?
N22T N21T C25T C24T 0.0 . . . . ?
N22T N21T C26T C51T -79.0(14) . . . . ?
C25T N21T C26T C51T 101.4(13) . . . . ?
N11X Zn14 N31T C32T 12.2(6) . . . . ?
N42W Zn14 N31T C32T -83.6(5) . . . . ?
N42T Zn14 N31T C32T -177.9(6) . . . . ?
N31W Zn14 N31T C32T -138(4) . . . . ?
N22X Zn14 N31T C32T 88.1(5) . . . . ?
N11X Zn14 N31T C36T -159.5(5) . . . . ?
N42W Zn14 N31T C36T 104.7(5) . . . . ?
N42T Zn14 N31T C36T 10.4(5) . . . . ?
N31W Zn14 N31T C36T 50(4) . . . . ?
N22X Zn14 N31T C36T -83.6(5) . . . . ?
C36T N31T C32T C33T 0.0 . . . . ?
Zn14 N31T C32T C33T -171.4(6) . . . . ?
N31T C32T C33T C34T 0.0 . . . . ?
C32T C33T C34T C35T 0.0 . . . . ?
C33T C34T C35T C36T 0.0 . . . . ?
C34T C35T C36T N31T 0.0 . . . . ?
C34T C35T C36T C43T -177.1(10) . . . . ?
C32T N31T C36T C35T 0.0 . . . . ?
Zn14 N31T C36T C35T 171.9(6) . . . . ?
C32T N31T C36T C43T 177.4(9) . . . . ?
Zn14 N31T C36T C43T -10.6(8) . . . . ?
C45T N41T N42T C43T 0.0 . . . . ?
C46T N41T N42T C43T 170.2(12) . . . . ?
C45T N41T N42T Zn14 168.6(9) . . . . ?
C46T N41T N42T Zn14 -21.1(14) . . . . ?
N11X Zn14 N42T C43T 49(2) . . . . ?
N42W Zn14 N42T C43T -107.3(5) . . . . ?
N31T Zn14 N42T C43T -8.0(5) . . . . ?
N31W Zn14 N42T C43T 175.7(5) . . . . ?
N22X Zn14 N42T C43T 83.0(6) . . . . ?
N11X Zn14 N42T N41T -119(2) . . . . ?
N42W Zn14 N42T N41T 84.4(9) . . . . ?
N31T Zn14 N42T N41T -176.3(9) . . . . ?
N31W Zn14 N42T N41T 7.4(9) . . . . ?
N22X Zn14 N42T N41T -85.3(8) . . . . ?
C35T C36T C43T C44T -2.9(14) . . . . ?
N31T C36T C43T C44T 179.9(7) . . . . ?
C35T C36T C43T N42T -179.5(6) . . . . ?
N31T C36T C43T N42T 3.3(10) . . . . ?
N41T N42T C43T C36T 177.3(11) . . . . ?
Zn14 N42T C43T C36T 5.4(9) . . . . ?
N41T N42T C43T C44T 0.0 . . . . ?
Zn14 N42T C43T C44T -171.9(7) . . . . ?
C36T C43T C44T C45T -176.9(12) . . . . ?
N42T C43T C44T C45T 0.0 . . . . ?
N42T N41T C45T C44T 0.0 . . . . ?
C46T N41T C45T C44T -169.8(12) . . . . ?
C43T C44T C45T N41T 0.0 . . . . ?
C45T N41T C46T C54T 87.9(12) . . . . ?
N42T N41T C46T C54T -80.4(13) . . . . ?
N21T C26T C51T C52T -10(2) . . . . ?
N21T C26T C51T O55T 171.9(9) . . . . ?
C26T C51T C52T C53T -178.3(15) . . . . ?
O55T C51T C52T C53T 0.0 . . . . ?
C51T C52T C53T C54T 0.0 . . . . ?
C52T C53T C54T O55T 0.0 . . . . ?
C52T C53T C54T C46T -174.0(14) . . . . ?
N41T C46T C54T O55T 141.4(9) . . . . ?
N41T C46T C54T C53T -45.0(16) . . . . ?
C53T C54T O55T C51T 0.0 . . . . ?
C46T C54T O55T C51T 175.2(11) . . . . ?
C26T C51T O55T C54T 178.7(11) . . . . ?
C52T C51T O55T C54T 0.0 . . . . ?
N22U Zn11 N11U C12U 176.3(6) . . . . ?
N22P Zn11 N11U C12U -91.9(6) . . . . ?
N11P Zn11 N11U C12U 155(14) . . . . ?
N42N Zn11 N11U C12U 77.1(5) . . . . ?
N31N Zn11 N11U C12U 2.0(6) . . . . ?
N22U Zn11 N11U C16U 10.3(5) . . . . ?
N22P Zn11 N11U C16U 102.1(5) . . . . ?
N11P Zn11 N11U C16U -11(15) . . . . ?
N42N Zn11 N11U C16U -88.9(5) . . . . ?
N31N Zn11 N11U C16U -164.0(5) . . . . ?
C16U N11U C12U C13U 0.0 . . . . ?
Zn11 N11U C12U C13U -165.3(7) . . . . ?
N11U C12U C13U C14U 0.0 . . . . ?
C12U C13U C14U C15U 0.0 . . . . ?
C13U C14U C15U C16U 0.0 . . . . ?
C14U C15U C16U C23U 176.1(10) . . . . ?
C14U C15U C16U N11U 0.0 . . . . ?
C12U N11U C16U C23U -176.4(10) . . . . ?
Zn11 N11U C16U C23U -9.8(8) . . . . ?
C12U N11U C16U C15U 0.0 . . . . ?
Zn11 N11U C16U C15U 166.6(6) . . . . ?
C26U N21U N22U C23U 179.7(12) . . . . ?
C25U N21U N22U C23U 0.0 . . . . ?
C26U N21U N22U Zn11 -6.3(14) . . . . ?
C25U N21U N22U Zn11 174.0(9) . . . . ?
N11U Zn11 N22U N21U 177.1(9) . . . . ?
N22P Zn11 N22U N21U 74.3(8) . . . . ?
N11P Zn11 N22U N21U -3.4(9) . . . . ?
N42N Zn11 N22U N21U -95.1(8) . . . . ?
N31N Zn11 N22U N21U -149.4(17) . . . . ?
N11U Zn11 N22U C23U -9.1(5) . . . . ?
N22P Zn11 N22U C23U -111.9(5) . . . . ?
N11P Zn11 N22U C23U 170.3(5) . . . . ?
N42N Zn11 N22U C23U 78.7(5) . . . . ?
N31N Zn11 N22U C23U 24(2) . . . . ?
C15U C16U C23U C24U 9.4(14) . . . . ?
N11U C16U C23U C24U -174.4(7) . . . . ?
C15U C16U C23U N22U -174.6(6) . . . . ?
N11U C16U C23U N22U 1.6(11) . . . . ?
N21U N22U C23U C16U -176.9(11) . . . . ?
Zn11 N22U C23U C16U 7.3(9) . . . . ?
N21U N22U C23U C24U 0.0 . . . . ?
Zn11 N22U C23U C24U -175.8(6) . . . . ?
C16U C23U C24U C25U 176.4(13) . . . . ?
N22U C23U C24U C25U 0.0 . . . . ?
C23U C24U C25U N21U 0.0 . . . . ?
C26U N21U C25U C24U -179.7(13) . . . . ?
N22U N21U C25U C24U 0.0 . . . . ?
N22U N21U C26U C51U -76.9(14) . . . . ?
C25U N21U C26U C51U 102.8(12) . . . . ?
N42X Zn15 N31U C32U 12.0(6) . . . . ?
N42U Zn15 N31U C32U -179.2(6) . . . . ?
N11Y Zn15 N31U C32U -116(5) . . . . ?
N31X Zn15 N31U C32U 89.8(6) . . . . ?
N22Y Zn15 N31U C32U -88.5(6) . . . . ?
N42X Zn15 N31U C36U -164.9(5) . . . . ?
N42U Zn15 N31U C36U 3.9(5) . . . . ?
N11Y Zn15 N31U C36U 67(5) . . . . ?
N31X Zn15 N31U C36U -87.2(5) . . . . ?
N22Y Zn15 N31U C36U 94.6(5) . . . . ?
C36U N31U C32U C33U 0.0 . . . . ?
Zn15 N31U C32U C33U -176.8(7) . . . . ?
N31U C32U C33U C34U 0.0 . . . . ?
C32U C33U C34U C35U 0.0 . . . . ?
C33U C34U C35U C36U 0.0 . . . . ?
C34U C35U C36U N31U 0.0 . . . . ?
C34U C35U C36U C43U -179.4(10) . . . . ?
C32U N31U C36U C35U 0.0 . . . . ?
Zn15 N31U C36U C35U 177.1(6) . . . . ?
C32U N31U C36U C43U 179.4(10) . . . . ?
Zn15 N31U C36U C43U -3.5(8) . . . . ?
C46U N41U N42U C43U 173.9(12) . . . . ?
C45U N41U N42U C43U 0.0 . . . . ?
C46U N41U N42U Zn15 -12.6(14) . . . . ?
C45U N41U N42U Zn15 173.5(9) . . . . ?
N31U Zn15 N42U N41U -177.0(9) . . . . ?
N42X Zn15 N42U N41U -129.2(15) . . . . ?
N11Y Zn15 N42U N41U 6.9(9) . . . . ?
N31X Zn15 N42U N41U -87.7(8) . . . . ?
N22Y Zn15 N42U N41U 85.1(8) . . . . ?
N31U Zn15 N42U C43U -3.7(5) . . . . ?
N42X Zn15 N42U C43U 44.0(17) . . . . ?
N11Y Zn15 N42U C43U -179.8(5) . . . . ?
N31X Zn15 N42U C43U 85.5(5) . . . . ?
N22Y Zn15 N42U C43U -101.7(5) . . . . ?
C35U C36U C43U N42U 179.5(6) . . . . ?
N31U C36U C43U N42U 0.1(11) . . . . ?
C35U C36U C43U C44U -2.4(14) . . . . ?
N31U C36U C43U C44U 178.2(7) . . . . ?
N41U N42U C43U C36U 178.6(10) . . . . ?
Zn15 N42U C43U C36U 3.2(9) . . . . ?
N41U N42U C43U C44U 0.0 . . . . ?
Zn15 N42U C43U C44U -175.3(6) . . . . ?
C36U C43U C44U C45U -178.2(13) . . . . ?
N42U C43U C44U C45U 0.0 . . . . ?
C43U C44U C45U N41U 0.0 . . . . ?
C46U N41U C45U C44U -174.1(12) . . . . ?
N42U N41U C45U C44U 0.0 . . . . ?
C45U N41U C46U C54U 89.9(13) . . . . ?
N42U N41U C46U C54U -83.0(14) . . . . ?
N21U C26U C51U C52U -29.7(17) . . . . ?
N21U C26U C51U O55U 152.9(9) . . . . ?
O55U C51U C52U C53U 0.0 . . . . ?
C26U C51U C52U C53U -177.5(13) . . . . ?
C51U C52U C53U C54U 0.0 . . . . ?
N41U C46U C54U C53U -44.5(17) . . . . ?
N41U C46U C54U O55U 146.5(10) . . . . ?
C52U C53U C54U C46U -169.7(14) . . . . ?
C52U C53U C54U O55U 0.0 . . . . ?
C46U C54U O55U C51U 171.7(11) . . . . ?
C53U C54U O55U C51U 0.0 . . . . ?
C52U C51U O55U C54U 0.0 . . . . ?
C26U C51U O55U C54U 178.0(11) . . . . ?
N42P Zn12 N11V C12V -80.1(6) . . . . ?
N22V Zn12 N11V C12V -176.0(6) . . . . ?
N11Q Zn12 N11V C12V 93.2(6) . . . . ?
N31P Zn12 N11V C12V 74(13) . . . . ?
N22Q Zn12 N11V C12V 15.3(6) . . . . ?
N42P Zn12 N11V C16V 110.8(4) . . . . ?
N22V Zn12 N11V C16V 14.9(5) . . . . ?
N11Q Zn12 N11V C16V -75.9(5) . . . . ?
N31P Zn12 N11V C16V -95(13) . . . . ?
N22Q Zn12 N11V C16V -153.7(5) . . . . ?
C16V N11V C12V C13V 0.0 . . . . ?
Zn12 N11V C12V C13V -168.3(7) . . . . ?
N11V C12V C13V C14V 0.0 . . . . ?
C12V C13V C14V C15V 0.0 . . . . ?
C13V C14V C15V C16V 0.0 . . . . ?
C14V C15V C16V C23V -175.7(10) . . . . ?
C14V C15V C16V N11V 0.0 . . . . ?
C12V N11V C16V C23V 175.8(10) . . . . ?
Zn12 N11V C16V C23V -14.3(9) . . . . ?
C12V N11V C16V C15V 0.0 . . . . ?
Zn12 N11V C16V C15V 169.9(6) . . . . ?
C25V N21V N22V C23V 0.0 . . . . ?
C26V N21V N22V C23V 179.5(12) . . . . ?
C25V N21V N22V Zn12 163.4(9) . . . . ?
C26V N21V N22V Zn12 -17.2(14) . . . . ?
N42P Zn12 N22V C23V -116.6(6) . . . . ?
N11Q Zn12 N22V C23V 69.9(6) . . . . ?
N11V Zn12 N22V C23V -14.0(5) . . . . ?
N31P Zn12 N22V C23V 164.3(5) . . . . ?
N22Q Zn12 N22V C23V 21.3(15) . . . . ?
N42P Zn12 N22V N21V 80.6(8) . . . . ?
N11Q Zn12 N22V N21V -93.0(9) . . . . ?
N11V Zn12 N22V N21V -176.9(9) . . . . ?
N31P Zn12 N22V N21V 1.4(9) . . . . ?
N22Q Zn12 N22V N21V -141.6(13) . . . . ?
C15V C16V C23V N22V 177.7(6) . . . . ?
N11V C16V C23V N22V 1.9(11) . . . . ?
C15V C16V C23V C24V -3.0(14) . . . . ?
N11V C16V C23V C24V -178.7(7) . . . . ?
N21V N22V C23V C16V 179.5(11) . . . . ?
Zn12 N22V C23V C16V 11.6(10) . . . . ?
N21V N22V C23V C24V 0.0 . . . . ?
Zn12 N22V C23V C24V -167.9(7) . . . . ?
C16V C23V C24V C25V -179.4(14) . . . . ?
N22V C23V C24V C25V 0.0 . . . . ?
C23V C24V C25V N21V 0.0 . . . . ?
N22V N21V C25V C24V 0.0 . . . . ?
C26V N21V C25V C24V -179.4(13) . . . . ?
N22V N21V C26V C51V -90.0(12) . . . . ?
C25V N21V C26V C51V 89.3(13) . . . . ?
N31Y Zn16 N31V C32V -115(4) . . . . ?
N11Z Zn16 N31V C32V 4.5(6) . . . . ?
N42V Zn16 N31V C32V 178.5(6) . . . . ?
N42Y Zn16 N31V C32V -87.4(6) . . . . ?
N22Z Zn16 N31V C32V 81.0(6) . . . . ?
N31Y Zn16 N31V C36V 68(4) . . . . ?
N11Z Zn16 N31V C36V -171.8(5) . . . . ?
N42V Zn16 N31V C36V 2.2(5) . . . . ?
N42Y Zn16 N31V C36V 96.3(5) . . . . ?
N22Z Zn16 N31V C36V -95.4(5) . . . . ?
C36V N31V C32V C33V 0.0 . . . . ?
Zn16 N31V C32V C33V -176.2(6) . . . . ?
N31V C32V C33V C34V 0.0 . . . . ?
C32V C33V C34V C35V 0.0 . . . . ?
C33V C34V C35V C36V 0.0 . . . . ?
C34V C35V C36V N31V 0.0 . . . . ?
C34V C35V C36V C43V 177.6(10) . . . . ?
C32V N31V C36V C35V 0.0 . . . . ?
Zn16 N31V C36V C35V 176.5(6) . . . . ?
C32V N31V C36V C43V -177.8(9) . . . . ?
Zn16 N31V C36V C43V -1.2(8) . . . . ?
C46V N41V N42V C43V -176.6(12) . . . . ?
C45V N41V N42V C43V 0.0 . . . . ?
C46V N41V N42V Zn16 -0.8(14) . . . . ?
C45V N41V N42V Zn16 175.8(9) . . . . ?
N31V Zn16 N42V N41V -178.4(9) . . . . ?
N31Y Zn16 N42V N41V 6.4(9) . . . . ?
N11Z Zn16 N42V N41V -126(3) . . . . ?
N42Y Zn16 N42V N41V 84.0(9) . . . . ?
N22Z Zn16 N42V N41V -89.0(9) . . . . ?
N31V Zn16 N42V C43V -2.7(5) . . . . ?
N31Y Zn16 N42V C43V -177.9(5) . . . . ?
N11Z Zn16 N42V C43V 49(3) . . . . ?
N42Y Zn16 N42V C43V -100.3(5) . . . . ?
N22Z Zn16 N42V C43V 86.7(5) . . . . ?
N41V N42V C43V C44V 0.0 . . . . ?
Zn16 N42V C43V C44V -177.1(6) . . . . ?
N41V N42V C43V C36V -179.8(10) . . . . ?
Zn16 N42V C43V C36V 3.1(9) . . . . ?
C35V C36V C43V C44V 1.3(14) . . . . ?
N31V C36V C43V C44V 179(100) . . . . ?
C35V C36V C43V N42V -179.0(6) . . . . ?
N31V C36V C43V N42V -1.3(10) . . . . ?
N42V C43V C44V C45V 0.0 . . . . ?
C36V C43V C44V C45V 180(100) . . . . ?
C43V C44V C45V N41V 0.0 . . . . ?
C46V N41V C45V C44V 176.5(12) . . . . ?
N42V N41V C45V C44V 0.0 . . . . ?
N42V N41V C46V C54V -75.6(14) . . . . ?
C45V N41V C46V C54V 108.5(11) . . . . ?
N21V C26V C51V O55V 119.5(11) . . . . ?
N21V C26V C51V C52V -66.0(17) . . . . ?
O55V C51V C52V C53V 0.0 . . . . ?
C26V C51V C52V C53V -174.8(16) . . . . ?
C51V C52V C53V C54V 0.0 . . . . ?
C52V C53V C54V O55V 0.0 . . . . ?
C52V C53V C54V C46V 178.8(16) . . . . ?
N41V C46V C54V C53V -9(2) . . . . ?
N41V C46V C54V O55V 169.5(10) . . . . ?
C52V C51V O55V C54V 0.0 . . . . ?
C26V C51V O55V C54V 176.1(12) . . . . ?
C53V C54V O55V C51V 0.0 . . . . ?
C46V C54V O55V C51V -179.1(12) . . . . ?
N42R Zn13 N11W C12W -83.0(6) . . . . ?
N31R Zn13 N11W C12W -139(5) . . . . ?
N22W Zn13 N11W C12W -176.7(6) . . . . ?
N31Z Zn13 N11W C12W 9.3(6) . . . . ?
N42Z Zn13 N11W C12W 86.2(6) . . . . ?
N42R Zn13 N11W C16W 102.2(5) . . . . ?
N31R Zn13 N11W C16W 47(5) . . . . ?
N22W Zn13 N11W C16W 8.5(5) . . . . ?
N31Z Zn13 N11W C16W -165.5(5) . . . . ?
N42Z Zn13 N11W C16W -88.6(5) . . . . ?
C16W N11W C12W C13W 0.0 . . . . ?
Zn13 N11W C12W C13W -174.5(7) . . . . ?
N11W C12W C13W C14W 0.0 . . . . ?
C12W C13W C14W C15W 0.0 . . . . ?
C13W C14W C15W C16W 0.0 . . . . ?
C14W C15W C16W C23W -175.4(10) . . . . ?
C14W C15W C16W N11W 0.0 . . . . ?
C12W N11W C16W C23W 175.6(10) . . . . ?
Zn13 N11W C16W C23W -9.2(8) . . . . ?
C12W N11W C16W C15W 0.0 . . . . ?
Zn13 N11W C16W C15W 175.2(6) . . . . ?
C26W N21W N22W C23W 169.2(11) . . . . ?
C25W N21W N22W C23W 0.0 . . . . ?
C26W N21W N22W Zn13 -14.0(14) . . . . ?
C25W N21W N22W Zn13 176.9(9) . . . . ?
N42R Zn13 N22W N21W 77.6(8) . . . . ?
N31R Zn13 N22W N21W -0.8(9) . . . . ?
N31Z Zn13 N22W N21W -155.0(15) . . . . ?
N11W Zn13 N22W N21W 176.5(9) . . . . ?
N42Z Zn13 N22W N21W -94.4(8) . . . . ?
N42R Zn13 N22W C23W -105.7(5) . . . . ?
N31R Zn13 N22W C23W 176.0(5) . . . . ?
N31Z Zn13 N22W C23W 21.8(19) . . . . ?
N11W Zn13 N22W C23W -6.7(5) . . . . ?
N42Z Zn13 N22W C23W 82.3(5) . . . . ?
C15W C16W C23W N22W 178.9(6) . . . . ?
N11W C16W C23W N22W 3.4(11) . . . . ?
C15W C16W C23W C24W 1.6(14) . . . . ?
N11W C16W C23W C24W -174.0(7) . . . . ?
N21W N22W C23W C16W -178.0(11) . . . . ?
Zn13 N22W C23W C16W 4.3(9) . . . . ?
N21W N22W C23W C24W 0.0 . . . . ?
Zn13 N22W C23W C24W -177.7(7) . . . . ?
C16W C23W C24W C25W 177.5(13) . . . . ?
N22W C23W C24W C25W 0.0 . . . . ?
C23W C24W C25W N21W 0.0 . . . . ?
C26W N21W C25W C24W -168.6(12) . . . . ?
N22W N21W C25W C24W 0.0 . . . . ?
N22W N21W C26W C51W -91.9(13) . . . . ?
C25W N21W C26W C51W 75.1(14) . . . . ?
N11X Zn14 N31W C32W 85.1(6) . . . . ?
N42W Zn14 N31W C32W -179.9(6) . . . . ?
N42T Zn14 N31W C32W -85.3(6) . . . . ?
N31T Zn14 N31W C32W -124(4) . . . . ?
N22X Zn14 N31W C32W 9.4(6) . . . . ?
N11X Zn14 N31W C36W -90.1(5) . . . . ?
N42W Zn14 N31W C36W 4.9(4) . . . . ?
N42T Zn14 N31W C36W 99.4(5) . . . . ?
N31T Zn14 N31W C36W 61(4) . . . . ?
N22X Zn14 N31W C36W -165.8(5) . . . . ?
C36W N31W C32W C33W 0.0 . . . . ?
Zn14 N31W C32W C33W -174.9(7) . . . . ?
N31W C32W C33W C34W 0.0 . . . . ?
C32W C33W C34W C35W 0.0 . . . . ?
C33W C34W C35W C36W 0.0 . . . . ?
C34W C35W C36W C43W -178.5(11) . . . . ?
C34W C35W C36W N31W 0.0 . . . . ?
C32W N31W C36W C43W 178.5(10) . . . . ?
Zn14 N31W C36W C43W -5.9(9) . . . . ?
C32W N31W C36W C35W 0.0 . . . . ?
Zn14 N31W C36W C35W 175.6(6) . . . . ?
C45W N41W N42W C43W 0.0 . . . . ?
C46W N41W N42W C43W -178.6(11) . . . . ?
C45W N41W N42W Zn14 175.9(9) . . . . ?
C46W N41W N42W Zn14 -2.7(13) . . . . ?
N11X Zn14 N42W C43W 83.5(5) . . . . ?
N42T Zn14 N42W C43W -101.2(5) . . . . ?
N31T Zn14 N42W C43W -178.5(5) . . . . ?
N31W Zn14 N42W C43W -3.4(5) . . . . ?
N22X Zn14 N42W C43W 35.4(16) . . . . ?
N11X Zn14 N42W N41W -92.3(8) . . . . ?
N42T Zn14 N42W N41W 83.1(8) . . . . ?
N31T Zn14 N42W N41W 5.7(9) . . . . ?
N31W Zn14 N42W N41W -179.1(9) . . . . ?
N22X Zn14 N42W N41W -140.4(14) . . . . ?
C35W C36W C43W C44W -0.5(14) . . . . ?
N31W C36W C43W C44W -179.0(7) . . . . ?
C35W C36W C43W N42W -178.4(6) . . . . ?
N31W C36W C43W N42W 3.1(11) . . . . ?
N41W N42W C43W C36W 178.5(11) . . . . ?
Zn14 N42W C43W C36W 1.5(9) . . . . ?
N41W N42W C43W C44W 0.0 . . . . ?
Zn14 N42W C43W C44W -177.0(6) . . . . ?
C36W C43W C44W C45W -178.1(13) . . . . ?
N42W C43W C44W C45W 0.0 . . . . ?
N42W N41W C45W C44W 0.0 . . . . ?
C46W N41W C45W C44W 178.5(12) . . . . ?
C43W C44W C45W N41W 0.0 . . . . ?
C45W N41W C46W C54W 100.4(12) . . . . ?
N42W N41W C46W C54W -81.3(13) . . . . ?
N21W C26W C51W C52W -41.6(18) . . . . ?
N21W C26W C51W O55W 133.4(10) . . . . ?
O55W C51W C52W C53W 0.0 . . . . ?
C26W C51W C52W C53W 175.2(15) . . . . ?
C51W C52W C53W C54W 0.0 . . . . ?
C52W C53W C54W O55W 0.0 . . . . ?
C52W C53W C54W C46W 172.2(14) . . . . ?
N41W C46W C54W O55W 165.9(9) . . . . ?
N41W C46W C54W C53W -5.9(18) . . . . ?
C52W C51W O55W C54W 0.0 . . . . ?
C26W C51W O55W C54W -176.4(11) . . . . ?
C53W C54W O55W C51W 0.0 . . . . ?
C46W C54W O55W C51W -174.0(11) . . . . ?
N42W Zn14 N11X C12X 17.1(6) . . . . ?
N42T Zn14 N11X C12X -139.8(18) . . . . ?
N31T Zn14 N11X C12X -84.1(6) . . . . ?
N31W Zn14 N11X C12X 93.0(6) . . . . ?
N22X Zn14 N11X C12X -174.4(7) . . . . ?
N42W Zn14 N11X C16X -150.6(5) . . . . ?
N42T Zn14 N11X C16X 53(2) . . . . ?
N31T Zn14 N11X C16X 108.2(5) . . . . ?
N31W Zn14 N11X C16X -74.6(5) . . . . ?
N22X Zn14 N11X C16X 17.9(5) . . . . ?
C16X N11X C12X C13X 0.0 . . . . ?
Zn14 N11X C12X C13X -167.0(7) . . . . ?
N11X C12X C13X C14X 0.0 . . . . ?
C12X C13X C14X C15X 0.0 . . . . ?
C13X C14X C15X C16X 0.0 . . . . ?
C14X C15X C16X C23X -172.9(11) . . . . ?
C14X C15X C16X N11X 0.0 . . . . ?
C12X N11X C16X C23X 173.3(10) . . . . ?
Zn14 N11X C16X C23X -18.5(9) . . . . ?
C12X N11X C16X C15X 0.0 . . . . ?
Zn14 N11X C16X C15X 168.2(6) . . . . ?
C26X N21X N22X C23X 166.5(13) . . . . ?
C25X N21X N22X C23X 0.0 . . . . ?
C26X N21X N22X Zn14 -30.4(15) . . . . ?
C25X N21X N22X Zn14 163.1(11) . . . . ?
N11X Zn14 N22X C23X -14.9(6) . . . . ?
N42W Zn14 N22X C23X 35.0(17) . . . . ?
N42T Zn14 N22X C23X 171.8(6) . . . . ?
N31T Zn14 N22X C23X -111.7(6) . . . . ?
N31W Zn14 N22X C23X 72.5(6) . . . . ?
N11X Zn14 N22X N21X -177.8(10) . . . . ?
N42W Zn14 N22X N21X -127.8(15) . . . . ?
N42T Zn14 N22X N21X 8.9(10) . . . . ?
N31T Zn14 N22X N21X 85.4(10) . . . . ?
N31W Zn14 N22X N21X -90.4(10) . . . . ?
C15X C16X C23X C24X -3.3(15) . . . . ?
N11X C16X C23X C24X -176.4(8) . . . . ?
C15X C16X C23X N22X 177.5(6) . . . . ?
N11X C16X C23X N22X 4.4(12) . . . . ?
N21X N22X C23X C16X 179.4(12) . . . . ?
Zn14 N22X C23X C16X 10.7(10) . . . . ?
N21X N22X C23X C24X 0.0 . . . . ?
Zn14 N22X C23X C24X -168.6(7) . . . . ?
C16X C23X C24X C25X -179.2(14) . . . . ?
N22X C23X C24X C25X 0.0 . . . . ?
C23X C24X C25X N21X 0.0 . . . . ?
C26X N21X C25X C24X -165.7(14) . . . . ?
N22X N21X C25X C24X 0.0 . . . . ?
N22X N21X C26X C51X -77.5(15) . . . . ?
C25X N21X C26X C51X 86.3(16) . . . . ?
N31U Zn15 N31X C32X 88.1(7) . . . . ?
N42X Zn15 N31X C32X -179.9(7) . . . . ?
N42U Zn15 N31X C32X 10.3(7) . . . . ?
N11Y Zn15 N31X C32X -90.0(6) . . . . ?
N22Y Zn15 N31X C32X -104(3) . . . . ?
N31U Zn15 N31X C36X -82.1(6) . . . . ?
N42X Zn15 N31X C36X 9.9(6) . . . . ?
N42U Zn15 N31X C36X -159.9(6) . . . . ?
N11Y Zn15 N31X C36X 99.8(5) . . . . ?
N22Y Zn15 N31X C36X 85(3) . . . . ?
C36X N31X C32X C33X 0.0 . . . . ?
Zn15 N31X C32X C33X -169.5(8) . . . . ?
N31X C32X C33X C34X 0.0 . . . . ?
C32X C33X C34X C35X 0.0 . . . . ?
C33X C34X C35X C36X 0.0 . . . . ?
C34X C35X C36X C43X -179.2(12) . . . . ?
C34X C35X C36X N31X 0.0 . . . . ?
C32X N31X C36X C43X 179.3(11) . . . . ?
Zn15 N31X C36X C43X -9.8(10) . . . . ?
C32X N31X C36X C35X 0.0 . . . . ?
Zn15 N31X C36X C35X 170.9(7) . . . . ?
C45X N41X N42X C43X 0.0 . . . . ?
C46X N41X N42X C43X -175.6(14) . . . . ?
C45X N41X N42X Zn15 179.1(12) . . . . ?
C46X N41X N42X Zn15 3.5(17) . . . . ?
N31U Zn15 N42X N41X -98.4(11) . . . . ?
N42U Zn15 N42X N41X -144.8(14) . . . . ?
N11Y Zn15 N42X N41X 78.2(11) . . . . ?
N31X Zn15 N42X N41X 172.5(11) . . . . ?
N22Y Zn15 N42X N41X 0.3(11) . . . . ?
N31U Zn15 N42X C43X 80.7(6) . . . . ?
N42U Zn15 N42X C43X 34.3(18) . . . . ?
N11Y Zn15 N42X C43X -102.7(6) . . . . ?
N31X Zn15 N42X C43X -8.4(6) . . . . ?
N22Y Zn15 N42X C43X 179.4(6) . . . . ?
C35X C36X C43X C44X 8.9(16) . . . . ?
N31X C36X C43X C44X -170.3(9) . . . . ?
C35X C36X C43X N42X -178.4(7) . . . . ?
N31X C36X C43X N42X 2.4(13) . . . . ?
N41X N42X C43X C36X -174.2(13) . . . . ?
Zn15 N42X C43X C36X 6.4(11) . . . . ?
N41X N42X C43X C44X 0.0 . . . . ?
Zn15 N42X C43X C44X -179.4(8) . . . . ?
C36X C43X C44X C45X 173.4(15) . . . . ?
N42X C43X C44X C45X 0.0 . . . . ?
C43X C44X C45X N41X 0.0 . . . . ?
N42X N41X C45X C44X 0.0 . . . . ?
C46X N41X C45X C44X 175.1(15) . . . . ?
C45X N41X C46X C54X 51.6(18) . . . . ?
N42X N41X C46X C54X -133.9(11) . . . . ?
N21X C26X C51X C52X 7(2) . . . . ?
N21X C26X C51X O55X -173.7(10) . . . . ?
O55X C51X C52X C53X 0.0 . . . . ?
C26X C51X C52X C53X 179.7(15) . . . . ?
C51X C52X C53X C54X 0.0 . . . . ?
C52X C53X C54X O55X 0.0 . . . . ?
C52X C53X C54X C46X 175.2(16) . . . . ?
N41X C46X C54X C53X -86.3(17) . . . . ?
N41X C46X C54X O55X 88.6(13) . . . . ?
C52X C51X O55X C54X 0.0 . . . . ?
C26X C51X O55X C54X -179.7(13) . . . . ?
C53X C54X O55X C51X 0.0 . . . . ?
C46X C54X O55X C51X -176.3(12) . . . . ?
N31U Zn15 N11Y C12Y -160(5) . . . . ?
N42X Zn15 N11Y C12Y 71.8(5) . . . . ?
N42U Zn15 N11Y C12Y -97.7(5) . . . . ?
N31X Zn15 N11Y C12Y -6.0(6) . . . . ?
N22Y Zn15 N11Y C12Y 172.0(6) . . . . ?
N31U Zn15 N11Y C16Y 29(5) . . . . ?
N42X Zn15 N11Y C16Y -99.9(5) . . . . ?
N42U Zn15 N11Y C16Y 90.6(4) . . . . ?
N31X Zn15 N11Y C16Y -177.7(5) . . . . ?
N22Y Zn15 N11Y C16Y 0.3(4) . . . . ?
C16Y N11Y C12Y C13Y 0.0 . . . . ?
Zn15 N11Y C12Y C13Y -171.3(6) . . . . ?
N11Y C12Y C13Y C14Y 0.0 . . . . ?
C12Y C13Y C14Y C15Y 0.0 . . . . ?
C13Y C14Y C15Y C16Y 0.0 . . . . ?
C14Y C15Y C16Y N11Y 0.0 . . . . ?
C14Y C15Y C16Y C23Y 175.8(10) . . . . ?
C12Y N11Y C16Y C15Y 0.0 . . . . ?
Zn15 N11Y C16Y C15Y 172.1(5) . . . . ?
C12Y N11Y C16Y C23Y -176.2(9) . . . . ?
Zn15 N11Y C16Y C23Y -4.1(7) . . . . ?
C26Y N21Y N22Y C23Y 179.2(11) . . . . ?
C25Y N21Y N22Y C23Y 0.0 . . . . ?
C26Y N21Y N22Y Zn15 16.1(13) . . . . ?
C25Y N21Y N22Y Zn15 -163.1(8) . . . . ?
N31U Zn15 N22Y N21Y -11.7(8) . . . . ?
N42X Zn15 N22Y N21Y -105.1(8) . . . . ?
N42U Zn15 N22Y N21Y 66.3(8) . . . . ?
N11Y Zn15 N22Y N21Y 166.3(8) . . . . ?
N31X Zn15 N22Y N21Y -179(100) . . . . ?
N31U Zn15 N22Y C23Y -174.5(5) . . . . ?
N42X Zn15 N22Y C23Y 92.1(5) . . . . ?
N42U Zn15 N22Y C23Y -96.5(5) . . . . ?
N11Y Zn15 N22Y C23Y 3.4(5) . . . . ?
N31X Zn15 N22Y C23Y 18(3) . . . . ?
C15Y C16Y C23Y C24Y 17.3(12) . . . . ?
N11Y C16Y C23Y C24Y -166.7(6) . . . . ?
C15Y C16Y C23Y N22Y -168.3(5) . . . . ?
N11Y C16Y C23Y N22Y 7.7(10) . . . . ?
N21Y N22Y C23Y C16Y -175.6(10) . . . . ?
Zn15 N22Y C23Y C16Y -7.1(8) . . . . ?
N21Y N22Y C23Y C24Y 0.0 . . . . ?
Zn15 N22Y C23Y C24Y 168.5(6) . . . . ?
C16Y C23Y C24Y C25Y 174.9(11) . . . . ?
N22Y C23Y C24Y C25Y 0.0 . . . . ?
C26Y N21Y C25Y C24Y -179.1(12) . . . . ?
N22Y N21Y C25Y C24Y 0.0 . . . . ?
C23Y C24Y C25Y N21Y 0.0 . . . . ?
C25Y N21Y C26Y C51Y 82.0(14) . . . . ?
N22Y N21Y C26Y C51Y -97.0(12) . . . . ?
N31V Zn16 N31Y C36Y 39(4) . . . . ?
N11Z Zn16 N31Y C36Y -81.8(5) . . . . ?
N42V Zn16 N31Y C36Y 103.8(5) . . . . ?
N42Y Zn16 N31Y C36Y 10.0(5) . . . . ?
N22Z Zn16 N31Y C36Y -157.9(5) . . . . ?
N31V Zn16 N31Y C32Y -151(4) . . . . ?
N11Z Zn16 N31Y C32Y 88.9(6) . . . . ?
N42V Zn16 N31Y C32Y -85.6(6) . . . . ?
N42Y Zn16 N31Y C32Y -179.4(6) . . . . ?
N22Z Zn16 N31Y C32Y 12.7(6) . . . . ?
C36Y N31Y C32Y C33Y 0.0 . . . . ?
Zn16 N31Y C32Y C33Y -170.0(7) . . . . ?
N31Y C32Y C33Y C34Y 0.0 . . . . ?
C32Y C33Y C34Y C35Y 0.0 . . . . ?
C33Y C34Y C35Y C36Y 0.0 . . . . ?
C34Y C35Y C36Y C43Y 179.4(10) . . . . ?
C34Y C35Y C36Y N31Y 0.0 . . . . ?
C32Y N31Y C36Y C43Y -179.4(10) . . . . ?
Zn16 N31Y C36Y C43Y -8.1(9) . . . . ?
C32Y N31Y C36Y C35Y 0.0 . . . . ?
Zn16 N31Y C36Y C35Y 171.3(6) . . . . ?
C45Y N41Y N42Y C43Y 0.0 . . . . ?
C46Y N41Y N42Y C43Y 168.7(11) . . . . ?
C45Y N41Y N42Y Zn16 163.0(9) . . . . ?
C46Y N41Y N42Y Zn16 -28.3(14) . . . . ?
N31V Zn16 N42Y N41Y 9.2(9) . . . . ?
N31Y Zn16 N42Y N41Y -173.3(9) . . . . ?
N11Z Zn16 N42Y N41Y -87.4(8) . . . . ?
N42V Zn16 N42Y N41Y 88.7(8) . . . . ?
N22Z Zn16 N42Y N41Y -119.1(14) . . . . ?
N31V Zn16 N42Y C43Y 171.7(5) . . . . ?
N31Y Zn16 N42Y C43Y -10.8(5) . . . . ?
N11Z Zn16 N42Y C43Y 75.1(5) . . . . ?
N42V Zn16 N42Y C43Y -108.7(5) . . . . ?
N22Z Zn16 N42Y C43Y 43.5(16) . . . . ?
C35Y C36Y C43Y N42Y 179.0(6) . . . . ?
N31Y C36Y C43Y N42Y -1.6(11) . . . . ?
C35Y C36Y C43Y C44Y -3.5(15) . . . . ?
N31Y C36Y C43Y C44Y 175.9(8) . . . . ?
N41Y N42Y C43Y C36Y 178.1(11) . . . . ?
Zn16 N42Y C43Y C36Y 10.3(9) . . . . ?
N41Y N42Y C43Y C44Y 0.0 . . . . ?
Zn16 N42Y C43Y C44Y -167.8(7) . . . . ?
C36Y C43Y C44Y C45Y -177.6(14) . . . . ?
N42Y C43Y C44Y C45Y 0.0 . . . . ?
C43Y C44Y C45Y N41Y 0.0 . . . . ?
N42Y N41Y C45Y C44Y 0.0 . . . . ?
C46Y N41Y C45Y C44Y -168.0(12) . . . . ?
N42Y N41Y C46Y C54Y -80.4(13) . . . . ?
C45Y N41Y C46Y C54Y 86.0(12) . . . . ?
N21Y C26Y C51Y O55Y -171.2(9) . . . . ?
N21Y C26Y C51Y C52Y 11.5(17) . . . . ?
O55Y C51Y C52Y C53Y 0.0 . . . . ?
C26Y C51Y C52Y C53Y 177.6(12) . . . . ?
C51Y C52Y C53Y C54Y 0.0 . . . . ?
N41Y C46Y C54Y O55Y 144.7(8) . . . . ?
N41Y C46Y C54Y C53Y -36.2(17) . . . . ?
C52Y C53Y C54Y C46Y -179.1(15) . . . . ?
C52Y C53Y C54Y O55Y 0.0 . . . . ?
C46Y C54Y O55Y C51Y 179.4(10) . . . . ?
C53Y C54Y O55Y C51Y 0.0 . . . . ?
C52Y C51Y O55Y C54Y 0.0 . . . . ?
C26Y C51Y O55Y C54Y -177.9(11) . . . . ?
N31V Zn16 N11Z C12Z -91.9(6) . . . . ?
N31Y Zn16 N11Z C12Z 83.6(6) . . . . ?
N42V Zn16 N11Z C12Z -143(3) . . . . ?
N42Y Zn16 N11Z C12Z 6.8(6) . . . . ?
N22Z Zn16 N11Z C12Z 178.8(6) . . . . ?
N31V Zn16 N11Z C16Z 107.7(5) . . . . ?
N31Y Zn16 N11Z C16Z -76.8(5) . . . . ?
N42V Zn16 N11Z C16Z 57(3) . . . . ?
N42Y Zn16 N11Z C16Z -153.7(5) . . . . ?
N22Z Zn16 N11Z C16Z 18.3(5) . . . . ?
C16Z N11Z C12Z C13Z 0.0 . . . . ?
Zn16 N11Z C12Z C13Z -159.0(7) . . . . ?
N11Z C12Z C13Z C14Z 0.0 . . . . ?
C12Z C13Z C14Z C15Z 0.0 . . . . ?
C13Z C14Z C15Z C16Z 0.0 . . . . ?
C14Z C15Z C16Z C23Z -173.4(11) . . . . ?
C14Z C15Z C16Z N11Z 0.0 . . . . ?
C12Z N11Z C16Z C23Z 173.6(10) . . . . ?
Zn16 N11Z C16Z C23Z -24.9(9) . . . . ?
C12Z N11Z C16Z C15Z 0.0 . . . . ?
Zn16 N11Z C16Z C15Z 161.5(6) . . . . ?
C26Z N21Z N22Z C23Z 158.8(12) . . . . ?
C25Z N21Z N22Z C23Z 0.0 . . . . ?
C26Z N21Z N22Z Zn16 -31.3(15) . . . . ?
C25Z N21Z N22Z Zn16 169.9(10) . . . . ?
N31V Zn16 N22Z C23Z -106.8(6) . . . . ?
N31Y Zn16 N22Z C23Z 74.7(5) . . . . ?
N11Z Zn16 N22Z C23Z -10.4(5) . . . . ?
N42V Zn16 N22Z C23Z 174.3(5) . . . . ?
N42Y Zn16 N22Z C23Z 22.3(16) . . . . ?
N31V Zn16 N22Z N21Z 83.4(9) . . . . ?
N31Y Zn16 N22Z N21Z -95.1(9) . . . . ?
N11Z Zn16 N22Z N21Z 180(100) . . . . ?
N42V Zn16 N22Z N21Z 4.5(9) . . . . ?
N42Y Zn16 N22Z N21Z -147.6(13) . . . . ?
C15Z C16Z C23Z C24Z 2.1(15) . . . . ?
N11Z C16Z C23Z C24Z -171.4(8) . . . . ?
C15Z C16Z C23Z N22Z -170.5(6) . . . . ?
N11Z C16Z C23Z N22Z 16.0(12) . . . . ?
N21Z N22Z C23Z C16Z 174.3(11) . . . . ?
Zn16 N22Z C23Z C16Z 0.9(10) . . . . ?
N21Z N22Z C23Z C24Z 0.0 . . . . ?
Zn16 N22Z C23Z C24Z -173.4(7) . . . . ?
C16Z C23Z C24Z C25Z -173.2(13) . . . . ?
N22Z C23Z C24Z C25Z 0.0 . . . . ?
C26Z N21Z C25Z C24Z -157.2(13) . . . . ?
N22Z N21Z C25Z C24Z 0.0 . . . . ?
C23Z C24Z C25Z N21Z 0.0 . . . . ?
C25Z N21Z C26Z C51Z 83.3(15) . . . . ?
N22Z N21Z C26Z C51Z -71.2(16) . . . . ?
N42R Zn13 N31Z C32Z 17.7(6) . . . . ?
N31R Zn13 N31Z C32Z 95.3(6) . . . . ?
N22W Zn13 N31Z C32Z -110.1(17) . . . . ?
N11W Zn13 N31Z C32Z -82.4(6) . . . . ?
N42Z Zn13 N31Z C32Z -172.6(6) . . . . ?
N42R Zn13 N31Z C36Z -164.3(5) . . . . ?
N31R Zn13 N31Z C36Z -86.6(5) . . . . ?
N22W Zn13 N31Z C36Z 68.0(18) . . . . ?
N11W Zn13 N31Z C36Z 95.7(5) . . . . ?
N42Z Zn13 N31Z C36Z 5.4(5) . . . . ?
C36Z N31Z C32Z C33Z 0.0 . . . . ?
Zn13 N31Z C32Z C33Z 177.9(6) . . . . ?
N31Z C32Z C33Z C34Z 0.0 . . . . ?
C32Z C33Z C34Z C35Z 0.0 . . . . ?
C33Z C34Z C35Z C36Z 0.0 . . . . ?
C34Z C35Z C36Z N31Z 0.0 . . . . ?
C34Z C35Z C36Z C43Z -176.0(9) . . . . ?
C32Z N31Z C36Z C35Z 0.0 . . . . ?
Zn13 N31Z C36Z C35Z -178.2(6) . . . . ?
C32Z N31Z C36Z C43Z 176.1(9) . . . . ?
Zn13 N31Z C36Z C43Z -2.1(8) . . . . ?
C45Z N41Z N42Z C43Z 0.0 . . . . ?
C46Z N41Z N42Z C43Z 177.3(12) . . . . ?
C45Z N41Z N42Z Zn13 159.3(9) . . . . ?
C46Z N41Z N42Z Zn13 -23.3(14) . . . . ?
N42R Zn13 N42Z C43Z 35.3(16) . . . . ?
N31R Zn13 N42Z C43Z 83.3(5) . . . . ?
N22W Zn13 N42Z C43Z -176.7(5) . . . . ?
N31Z Zn13 N42Z C43Z -7.9(5) . . . . ?
N11W Zn13 N42Z C43Z -99.8(5) . . . . ?
N42R Zn13 N42Z N41Z -123.5(14) . . . . ?
N31R Zn13 N42Z N41Z -75.5(8) . . . . ?
N22W Zn13 N42Z N41Z 24.6(8) . . . . ?
N31Z Zn13 N42Z N41Z -166.7(8) . . . . ?
N11W Zn13 N42Z N41Z 101.5(8) . . . . ?
C35Z C36Z C43Z C44Z -16.5(13) . . . . ?
N31Z C36Z C43Z C44Z 167.4(8) . . . . ?
C35Z C36Z C43Z N42Z 170.8(6) . . . . ?
N31Z C36Z C43Z N42Z -5.3(11) . . . . ?
N41Z N42Z C43Z C36Z 174.6(10) . . . . ?
Zn13 N42Z C43Z C36Z 9.6(9) . . . . ?
N41Z N42Z C43Z C44Z 0.0 . . . . ?
Zn13 N42Z C43Z C44Z -165.0(7) . . . . ?
C36Z C43Z C44Z C45Z -173.1(13) . . . . ?
N42Z C43Z C44Z C45Z 0.0 . . . . ?
N42Z N41Z C45Z C44Z 0.0 . . . . ?
C46Z N41Z C45Z C44Z -177.3(12) . . . . ?
C43Z C44Z C45Z N41Z 0.0 . . . . ?
C45Z N41Z C46Z C54Z 75.4(13) . . . . ?
N42Z N41Z C46Z C54Z -101.4(12) . . . . ?
N21Z C26Z C51Z O55Z -176.4(10) . . . . ?
N21Z C26Z C51Z C52Z -2(2) . . . . ?
C26Z C51Z C52Z C53Z -174.6(16) . . . . ?
O55Z C51Z C52Z C53Z 0.0 . . . . ?
C51Z C52Z C53Z C54Z 0.0 . . . . ?
C52Z C53Z C54Z O55Z 0.0 . . . . ?
C52Z C53Z C54Z C46Z -177.5(13) . . . . ?
N41Z C46Z C54Z C53Z -73.5(14) . . . . ?
N41Z C46Z C54Z O55Z 109.1(12) . . . . ?
C26Z C51Z O55Z C54Z 175.9(13) . . . . ?
C52Z C51Z O55Z C54Z 0.0 . . . . ?
C53Z C54Z O55Z C51Z 0.0 . . . . ?
C46Z C54Z O55Z C51Z 177.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.925
_diffrn_reflns_theta_full        22.05
_diffrn_measured_fraction_theta_full 0.925
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.145
#===END

data_imw1497
_database_code_depnum_ccdc_archive 'CCDC 814694'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H156 B8 F32 N52 Ni4 O38'
_chemical_formula_weight         4200.57

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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0255(4)
_cell_length_b                   19.7988(7)
_cell_length_c                   20.0373(7)
_cell_angle_alpha                112.172(2)
_cell_angle_beta                 98.864(2)
_cell_angle_gamma                94.268(2)
_cell_volume                     4678.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2219
_cell_measurement_theta_min      5.79
_cell_measurement_theta_max      20.32

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25369
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.79
_diffrn_reflns_theta_max         22.50
_reflns_number_total             11895
_reflns_number_gt                6402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The data was solved using Patterson methods. The structure is a
[Ni4(C22H18N6O)6] square macrocycle with eight tetrafluoroborate anions and
sixteen nitromethane solvent molecules. Only half of the structure is in the
asymmetric unit.
Hydrogen atoms were included in calculated positions. Data processing
was conducted to a resolution of 45 deg. 2 theta as the data lost
intensity rapidly beyond this point.

The anions and solvent molecules were left isotropic due to their fluxional
nature.Geometric restraints have been applied to all counter-ions.
Tetrafluoroborate counter ion B11 > F15 is disordered over two sites
(78:22), B31 > F35 is completely disordered about all four chlorines (70:30)
and B41 > F45 was disordered over two sites (72:28).

A 'SQUEEZE' function has been used to eliminate one small void containing
diffuse electron density:

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 199 24 ' '
_platon_squeeze_details

A more complete data set could not be achieved because the crystals grew as
very thin needles and were weakly diffracting. The crystal chosen was the
best one from numerous attempts.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11895
_refine_ls_number_parameters     1053
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.82104(8) 0.64532(5) 0.37142(6) 0.0259(3) Uani 1 1 d . . .
Ni2 Ni 0.71969(8) 0.78856(5) 0.85862(6) 0.0276(3) Uani 1 1 d . . .
N11A N 0.8517(5) 0.5576(3) 0.2832(4) 0.0285(16) Uani 1 1 d . . .
C12A C 0.8942(6) 0.5634(5) 0.2291(5) 0.035(2) Uani 1 1 d . . .
H12A H 0.9106 0.6109 0.2289 0.042 Uiso 1 1 calc R . .
C13A C 0.9158(7) 0.5011(5) 0.1716(5) 0.039(2) Uani 1 1 d . . .
H13A H 0.9449 0.5060 0.1327 0.047 Uiso 1 1 calc R . .
C14A C 0.8928(7) 0.4323(5) 0.1741(6) 0.046(3) Uani 1 1 d . . .
H14A H 0.9089 0.3893 0.1379 0.055 Uiso 1 1 calc R . .
C15A C 0.8466(6) 0.4275(5) 0.2296(5) 0.036(2) Uani 1 1 d . . .
H15A H 0.8274 0.3807 0.2305 0.043 Uiso 1 1 calc R . .
C16A C 0.8281(6) 0.4901(4) 0.2835(4) 0.0234(18) Uani 1 1 d . . .
N21A N 0.7353(5) 0.5413(3) 0.4496(4) 0.0274(16) Uani 1 1 d . . .
N22A N 0.7756(5) 0.5566(3) 0.3978(4) 0.0293(16) Uani 1 1 d . . .
C23A C 0.7833(6) 0.4905(4) 0.3465(4) 0.0267(19) Uani 1 1 d . . .
C24A C 0.7451(6) 0.4334(5) 0.3665(5) 0.035(2) Uani 1 1 d . . .
H24A H 0.7405 0.3818 0.3399 0.042 Uiso 1 1 calc R . .
C25A C 0.7171(6) 0.4679(5) 0.4310(5) 0.032(2) Uani 1 1 d . . .
H25A H 0.6889 0.4445 0.4592 0.038 Uiso 1 1 calc R . .
C26A C 0.7267(6) 0.5990(4) 0.5198(4) 0.029(2) Uani 1 1 d . . .
H26A H 0.6704 0.5815 0.5400 0.035 Uiso 1 1 calc R . .
H26B H 0.7078 0.6433 0.5118 0.035 Uiso 1 1 calc R . .
N31A N 0.6810(5) 0.8918(3) 0.8661(3) 0.0269(16) Uani 1 1 d . . .
C32A C 0.6003(7) 0.9209(4) 0.8909(5) 0.034(2) Uani 1 1 d . . .
H32A H 0.5534 0.8933 0.9063 0.041 Uiso 1 1 calc R . .
C33A C 0.5802(8) 0.9907(5) 0.8955(5) 0.045(2) Uani 1 1 d . . .
H33A H 0.5210 1.0104 0.9135 0.054 Uiso 1 1 calc R . .
C34A C 0.6501(8) 1.0304(5) 0.8728(5) 0.046(2) Uani 1 1 d . . .
H34A H 0.6397 1.0782 0.8751 0.055 Uiso 1 1 calc R . .
C35A C 0.7334(7) 0.9994(5) 0.8473(5) 0.041(2) Uani 1 1 d . . .
H35A H 0.7817 1.0257 0.8316 0.049 Uiso 1 1 calc R . .
C36A C 0.7482(6) 0.9301(5) 0.8441(4) 0.031(2) Uani 1 1 d . . .
N41A N 0.9179(5) 0.8005(4) 0.7772(4) 0.0333(17) Uani 1 1 d . . .
N42A N 0.8369(5) 0.8227(4) 0.8102(4) 0.0328(17) Uani 1 1 d . . .
C43A C 0.8312(6) 0.8913(5) 0.8115(5) 0.034(2) Uani 1 1 d . . .
C44A C 0.9096(7) 0.9118(5) 0.7797(5) 0.043(2) Uani 1 1 d . . .
H44A H 0.9238 0.9569 0.7740 0.052 Uiso 1 1 calc R . .
C45A C 0.9614(7) 0.8515(5) 0.7584(5) 0.042(2) Uani 1 1 d . . .
H45A H 1.0192 0.8472 0.7341 0.050 Uiso 1 1 calc R . .
C46A C 0.9471(7) 0.7263(5) 0.7623(5) 0.037(2) Uani 1 1 d . . .
H46A H 0.9065 0.7023 0.7873 0.044 Uiso 1 1 calc R . .
H46B H 1.0225 0.7313 0.7835 0.044 Uiso 1 1 calc R . .
C51A C 0.8286(7) 0.6185(4) 0.5734(4) 0.030(2) Uani 1 1 d . . .
C52A C 0.9251(6) 0.6002(5) 0.5684(5) 0.034(2) Uani 1 1 d . . .
H52A H 0.9466 0.5674 0.5262 0.041 Uiso 1 1 calc R . .
C53A C 0.9887(7) 0.6403(5) 0.6396(5) 0.035(2) Uani 1 1 d . . .
H53A H 1.0617 0.6399 0.6536 0.042 Uiso 1 1 calc R . .
C54A C 0.9278(6) 0.6781(5) 0.6825(5) 0.033(2) Uani 1 1 d . . .
O55A O 0.8265(4) 0.6660(3) 0.6437(3) 0.0317(14) Uani 1 1 d . . .
N11B N 0.9684(5) 0.6613(3) 0.4356(3) 0.0282(16) Uani 1 1 d . . .
C12B C 1.0421(7) 0.6174(5) 0.4202(5) 0.040(2) Uani 1 1 d . . .
H12B H 1.0261 0.5729 0.3774 0.048 Uiso 1 1 calc R . .
C13B C 1.1420(7) 0.6345(5) 0.4648(5) 0.046(2) Uani 1 1 d . . .
H13B H 1.1924 0.6018 0.4525 0.055 Uiso 1 1 calc R . .
C14B C 1.1665(7) 0.6987(6) 0.5262(5) 0.045(2) Uani 1 1 d . . .
H14B H 1.2343 0.7116 0.5568 0.054 Uiso 1 1 calc R . .
C15B C 1.0916(7) 0.7441(5) 0.5429(4) 0.035(2) Uani 1 1 d . . .
H15B H 1.1068 0.7888 0.5855 0.042 Uiso 1 1 calc R . .
C16B C 0.9931(6) 0.7241(4) 0.4970(5) 0.031(2) Uani 1 1 d . . .
N21B N 0.7443(5) 0.7848(4) 0.4929(4) 0.0335(17) Uani 1 1 d . . .
N22B N 0.8108(5) 0.7340(3) 0.4693(4) 0.0287(16) Uani 1 1 d . . .
C23B C 0.9055(6) 0.7666(4) 0.5111(4) 0.030(2) Uani 1 1 d . . .
C24B C 0.9003(7) 0.8367(5) 0.5602(5) 0.042(2) Uani 1 1 d . . .
H24B H 0.9570 0.8711 0.5950 0.051 Uiso 1 1 calc R . .
C25B C 0.7969(8) 0.8470(5) 0.5488(5) 0.046(3) Uani 1 1 d . . .
H25B H 0.7678 0.8894 0.5751 0.055 Uiso 1 1 calc R . .
C26B C 0.6315(6) 0.7669(5) 0.4628(5) 0.037(2) Uani 1 1 d . . .
H26C H 0.6124 0.7127 0.4373 0.044 Uiso 1 1 calc R . .
H26D H 0.6140 0.7887 0.4261 0.044 Uiso 1 1 calc R . .
N31B N 0.7557(5) 0.6838(4) 0.8446(4) 0.0303(16) Uani 1 1 d . . .
C32B C 0.8228(6) 0.6670(5) 0.8916(5) 0.033(2) Uani 1 1 d . . .
H32B H 0.8542 0.7049 0.9379 0.040 Uiso 1 1 calc R . .
C33B C 0.8485(7) 0.5962(5) 0.8755(5) 0.042(2) Uani 1 1 d . . .
H33B H 0.8965 0.5857 0.9098 0.051 Uiso 1 1 calc R . .
C34B C 0.8019(7) 0.5417(5) 0.8077(5) 0.045(2) Uani 1 1 d . . .
H34B H 0.8187 0.4930 0.7945 0.054 Uiso 1 1 calc R . .
C35B C 0.7315(6) 0.5580(5) 0.7599(5) 0.035(2) Uani 1 1 d . . .
H35B H 0.6986 0.5208 0.7136 0.043 Uiso 1 1 calc R . .
C36B C 0.7085(6) 0.6293(4) 0.7796(5) 0.031(2) Uani 1 1 d . . .
N41B N 0.5658(5) 0.7324(4) 0.6985(4) 0.0301(16) Uani 1 1 d . . .
N42B N 0.6325(5) 0.7250(3) 0.7533(3) 0.0274(16) Uani 1 1 d . . .
C43B C 0.6391(6) 0.6528(4) 0.7310(4) 0.028(2) Uani 1 1 d . . .
C44B C 0.5721(6) 0.6128(5) 0.6624(4) 0.033(2) Uani 1 1 d . . .
H44B H 0.5598 0.5609 0.6354 0.039 Uiso 1 1 calc R . .
C45B C 0.5286(6) 0.6658(5) 0.6436(5) 0.034(2) Uani 1 1 d . . .
H45B H 0.4805 0.6571 0.5994 0.040 Uiso 1 1 calc R . .
C46B C 0.5474(6) 0.8048(4) 0.6999(4) 0.031(2) Uani 1 1 d . . .
H46C H 0.6100 0.8414 0.7296 0.037 Uiso 1 1 calc R . .
H46D H 0.4871 0.8198 0.7239 0.037 Uiso 1 1 calc R . .
C51B C 0.5688(6) 0.7953(4) 0.5216(5) 0.032(2) Uani 1 1 d . . .
C52B C 0.4837(7) 0.8283(4) 0.5256(5) 0.036(2) Uani 1 1 d . . .
H52B H 0.4498 0.8448 0.4903 0.043 Uiso 1 1 calc R . .
C53B C 0.4525(6) 0.8347(4) 0.5927(4) 0.030(2) Uani 1 1 d . . .
H53B H 0.3933 0.8549 0.6104 0.036 Uiso 1 1 calc R . .
C54B C 0.5258(6) 0.8054(5) 0.6263(5) 0.033(2) Uani 1 1 d . . .
O55B O 0.5981(4) 0.7807(3) 0.5830(3) 0.0312(13) Uani 1 1 d . . .
N11C N 0.8655(5) 0.7283(3) 0.3354(4) 0.0287(16) Uani 1 1 d . . .
C12C C 0.9630(7) 0.7649(4) 0.3479(5) 0.035(2) Uani 1 1 d . . .
H12C H 1.0203 0.7466 0.3678 0.042 Uiso 1 1 calc R . .
C13C C 0.9844(7) 0.8258(5) 0.3341(5) 0.043(2) Uani 1 1 d . . .
H13C H 1.0543 0.8499 0.3444 0.051 Uiso 1 1 calc R . .
C14C C 0.9008(8) 0.8517(5) 0.3044(5) 0.046(3) Uani 1 1 d . . .
H14C H 0.9128 0.8950 0.2952 0.055 Uiso 1 1 calc R . .
C15C C 0.8001(7) 0.8148(5) 0.2881(5) 0.041(2) Uani 1 1 d . . .
H15C H 0.7424 0.8314 0.2667 0.049 Uiso 1 1 calc R . .
C16C C 0.7855(6) 0.7522(4) 0.3041(4) 0.029(2) Uani 1 1 d . . .
N21C N 0.5794(5) 0.6161(4) 0.2812(4) 0.0307(17) Uani 1 1 d . . .
N22C N 0.6798(5) 0.6496(4) 0.3058(3) 0.0271(16) Uani 1 1 d . . .
C23C C 0.6841(7) 0.7071(5) 0.2872(5) 0.033(2) Uani 1 1 d . . .
C24C C 0.5853(7) 0.7111(5) 0.2508(5) 0.043(2) Uani 1 1 d . . .
H24C H 0.5667 0.7474 0.2327 0.052 Uiso 1 1 calc R . .
C25C C 0.5218(7) 0.6516(5) 0.2472(5) 0.040(2) Uani 1 1 d . . .
H25C H 0.4496 0.6377 0.2246 0.048 Uiso 1 1 calc R . .
C26C C 0.5456(6) 0.5450(4) 0.2821(5) 0.033(2) Uani 1 1 d . . .
H26E H 0.4688 0.5388 0.2798 0.040 Uiso 1 1 calc R . .
H26F H 0.5804 0.5431 0.3288 0.040 Uiso 1 1 calc R . .
N31C N 0.8123(5) 0.8400(4) 0.9647(4) 0.0337(17) Uani 1 1 d . . .
C32C C 0.9158(7) 0.8669(5) 0.9829(5) 0.039(2) Uani 1 1 d . . .
H32C H 0.9529 0.8620 0.9444 0.047 Uiso 1 1 calc R . .
C33C C 0.9692(7) 0.9005(5) 1.0532(5) 0.047(3) Uani 1 1 d . . .
H33C H 1.0419 0.9188 1.0636 0.057 Uiso 1 1 calc R . .
C34C C 0.9164(8) 0.9076(5) 1.1095(6) 0.054(3) Uani 1 1 d . . .
H34C H 0.9520 0.9323 1.1592 0.065 Uiso 1 1 calc R . .
C35C C 0.8116(7) 0.8789(5) 1.0935(5) 0.041(2) Uani 1 1 d . . .
H35C H 0.7749 0.8811 1.1316 0.049 Uiso 1 1 calc R . .
C36C C 0.7601(6) 0.8459(4) 1.0185(5) 0.033(2) Uani 1 1 d . . .
N41C N 0.5069(5) 0.7594(3) 0.9199(4) 0.0323(17) Uani 1 1 d . . .
N42C N 0.6105(5) 0.7791(3) 0.9250(4) 0.0302(16) Uani 1 1 d . . .
C43C C 0.6498(6) 0.8159(4) 0.9972(5) 0.032(2) Uani 1 1 d . . .
C44C C 0.5728(7) 0.8192(4) 1.0387(5) 0.037(2) Uani 1 1 d . . .
H44C H 0.5806 0.8412 1.0907 0.045 Uiso 1 1 calc R . .
C45C C 0.4822(7) 0.7832(5) 0.9874(5) 0.041(2) Uani 1 1 d . . .
H45C H 0.4143 0.7762 0.9977 0.049 Uiso 1 1 calc R . .
C46C C 0.4357(6) 0.7132(4) 0.8521(4) 0.030(2) Uani 1 1 d . . .
H46E H 0.4626 0.7177 0.8102 0.036 Uiso 1 1 calc R . .
H46F H 0.3663 0.7305 0.8523 0.036 Uiso 1 1 calc R . .
C51C C 0.5712(6) 0.4842(4) 0.2198(5) 0.028(2) Uani 1 1 d . . .
C52C C 0.6104(7) 0.4780(5) 0.1598(5) 0.036(2) Uani 1 1 d . . .
H52C H 0.6310 0.5173 0.1461 0.043 Uiso 1 1 calc R . .
C53C C 0.6156(6) 0.4023(4) 0.1205(5) 0.034(2) Uani 1 1 d . . .
H53C H 0.6412 0.3814 0.0763 0.041 Uiso 1 1 calc R . .
C54C C 0.5771(6) 0.3661(4) 0.1579(4) 0.0277(19) Uani 1 1 d . . .
O55C O 0.5490(4) 0.4151(3) 0.2191(3) 0.0332(14) Uani 1 1 d . . .
B11 B 0.4117(7) 0.6046(5) 0.4359(5) 0.030(2) Uiso 1 1 d DU . .
F12 F 0.3478(4) 0.5384(3) 0.4207(3) 0.0678(17) Uiso 1 1 d DU A .
F13 F 0.3840(4) 0.6217(3) 0.3743(3) 0.0666(16) Uiso 1 1 d DU A .
F14X F 0.5132(5) 0.5928(6) 0.4461(4) 0.049(3) Uiso 0.78(3) 1 d PDU A 1
F15X F 0.3879(6) 0.6598(4) 0.4938(5) 0.035(3) Uiso 0.78(3) 1 d PDU A 1
F15Y F 0.5226(16) 0.6233(18) 0.4393(12) 0.034(9) Uiso 0.22(3) 1 d PU A 2
F16Y F 0.3832(18) 0.6507(13) 0.5072(15) 0.017(8) Uiso 0.22(3) 1 d PU A 2
B21 B 0.2648(7) 0.7895(5) 0.7415(5) 0.040(3) Uiso 1 1 d DU . .
F22 F 0.3048(4) 0.7462(3) 0.6819(3) 0.0625(16) Uiso 1 1 d DU . .
F23 F 0.3485(4) 0.8356(3) 0.7952(3) 0.0495(13) Uiso 1 1 d DU . .
F24 F 0.2126(4) 0.7441(3) 0.7668(3) 0.0590(15) Uiso 1 1 d DU . .
F25 F 0.1961(4) 0.8308(3) 0.7210(3) 0.0707(17) Uiso 1 1 d DU . .
B31 B 0.8485(8) 0.2507(6) 0.0205(6) 0.048(3) Uiso 1 1 d DU . .
F32X F 0.8132(10) 0.1822(5) -0.0364(6) 0.068(4) Uiso 0.70(3) 1 d PDU B 1
F33X F 0.9203(9) 0.2469(5) 0.0765(6) 0.064(3) Uiso 0.70(3) 1 d PDU B 1
F34X F 0.7597(7) 0.2743(6) 0.0430(7) 0.069(4) Uiso 0.70(3) 1 d PDU B 1
F35X F 0.8966(13) 0.3003(6) -0.0032(6) 0.087(4) Uiso 0.70(3) 1 d PDU B 1
F32Y F 0.846(3) 0.1812(15) -0.0415(16) 0.079(10) Uiso 0.30(3) 1 d PU B 2
F33Y F 0.9407(17) 0.2531(11) 0.0556(15) 0.054(7) Uiso 0.30(3) 1 d PU B 2
F34Y F 0.854(2) 0.3063(11) -0.0107(12) 0.059(7) Uiso 0.30(3) 1 d PU B 2
F35Y F 0.7709(15) 0.2643(11) 0.0691(15) 0.049(7) Uiso 0.30(3) 1 d PU B 2
B41 B 0.1696(7) 0.9549(5) 0.3105(5) 0.037(2) Uiso 1 1 d DU . .
F42 F 0.2149(4) 0.9036(3) 0.3326(3) 0.0564(14) Uiso 1 1 d DU C .
F43 F 0.2493(4) 1.0090(3) 0.3157(3) 0.0488(13) Uiso 1 1 d DU C .
F44X F 0.1133(10) 0.9221(6) 0.2399(6) 0.044(3) Uiso 0.73(5) 1 d PDU C 1
F45X F 0.1047(9) 0.9857(4) 0.3599(10) 0.049(3) Uiso 0.73(5) 1 d PDU C 1
F44Y F 0.133(3) 0.9096(18) 0.2290(17) 0.046(8) Uiso 0.27(5) 1 d PU C 2
F45Y F 0.085(2) 0.9875(10) 0.337(2) 0.031(9) Uiso 0.27(5) 1 d PU C 2
C11S C 0.2694(9) 0.7428(6) 0.3597(6) 0.065(3) Uiso 1 1 d . . .
H11A H 0.2478 0.7849 0.3496 0.098 Uiso 1 1 calc R . .
H11B H 0.3462 0.7467 0.3682 0.098 Uiso 1 1 calc R . .
H11C H 0.2449 0.7425 0.4035 0.098 Uiso 1 1 calc R . .
N12S N 0.2235(6) 0.6740(4) 0.2964(4) 0.048(2) Uiso 1 1 d . . .
O13S O 0.2660(6) 0.6518(4) 0.2431(4) 0.0635(19) Uiso 1 1 d . . .
O14S O 0.1447(6) 0.6399(4) 0.3008(4) 0.065(2) Uiso 1 1 d . . .
C21S C 0.3520(10) 0.9861(7) 0.7635(7) 0.076(3) Uiso 1 1 d . . .
H21A H 0.4101 0.9687 0.7389 0.114 Uiso 1 1 calc R . .
H21B H 0.3373 0.9577 0.7926 0.114 Uiso 1 1 calc R . .
H21C H 0.3711 1.0384 0.7959 0.114 Uiso 1 1 calc R . .
N22S N 0.2629(9) 0.9770(7) 0.7109(7) 0.092(3) Uiso 1 1 d . . .
O23S O 0.2493(6) 0.9368(5) 0.6467(5) 0.082(2) Uiso 1 1 d . . .
O24S O 0.1879(10) 1.0108(7) 0.7332(7) 0.136(4) Uiso 1 1 d . . .
C31S C 0.2715(9) 0.7894(6) 0.1795(6) 0.067(3) Uiso 1 1 d . . .
H31A H 0.2345 0.7451 0.1809 0.101 Uiso 1 1 calc R . .
H31B H 0.2275 0.8052 0.1454 0.101 Uiso 1 1 calc R . .
H31C H 0.2864 0.8289 0.2288 0.101 Uiso 1 1 calc R . .
N32S N 0.3678(7) 0.7734(5) 0.1555(5) 0.058(2) Uiso 1 1 d . . .
O33S O 0.3779(6) 0.7095(5) 0.1214(5) 0.084(2) Uiso 1 1 d . . .
O34S O 0.4391(7) 0.8251(5) 0.1712(5) 0.085(2) Uiso 1 1 d . . .
C41S C 0.5741(9) 0.6225(7) 0.0444(7) 0.075(3) Uiso 1 1 d . . .
H41A H 0.5437 0.5931 0.0683 0.113 Uiso 1 1 calc R . .
H41B H 0.5746 0.5908 -0.0067 0.113 Uiso 1 1 calc R . .
H41C H 0.5318 0.6617 0.0454 0.113 Uiso 1 1 calc R . .
N42S N 0.6831(10) 0.6557(8) 0.0840(7) 0.102(4) Uiso 1 1 d . . .
O43S O 0.7346(8) 0.6298(6) 0.1214(6) 0.109(3) Uiso 1 1 d . . .
O44S O 0.7117(11) 0.7251(9) 0.1124(8) 0.158(5) Uiso 1 1 d . . .
C51S C 0.9673(10) 0.7433(7) 0.1180(7) 0.074(3) Uiso 1 1 d . . .
H51A H 0.9551 0.7454 0.0693 0.112 Uiso 1 1 calc R . .
H51B H 1.0285 0.7791 0.1495 0.112 Uiso 1 1 calc R . .
H51C H 0.9054 0.7550 0.1400 0.112 Uiso 1 1 calc R . .
N52S N 0.9864(7) 0.6695(5) 0.1106(5) 0.063(2) Uiso 1 1 d . . .
O53S O 1.0384(7) 0.6641(5) 0.1636(5) 0.092(3) Uiso 1 1 d . . .
O54S O 0.9507(8) 0.6164(6) 0.0560(6) 0.102(3) Uiso 1 1 d . . .
C61S C 0.4690(10) 0.9713(7) 0.3772(7) 0.076(3) Uiso 1 1 d . . .
H61A H 0.4500 0.9857 0.3357 0.114 Uiso 1 1 calc R . .
H61B H 0.5135 1.0127 0.4185 0.114 Uiso 1 1 calc R . .
H61C H 0.4051 0.9578 0.3923 0.114 Uiso 1 1 calc R . .
N62S N 0.5250(8) 0.9097(6) 0.3557(5) 0.074(3) Uiso 1 1 d . . .
O63S O 0.6008(8) 0.9138(5) 0.3251(5) 0.099(3) Uiso 1 1 d . . .
O64S O 0.4929(8) 0.8561(6) 0.3655(6) 0.113(3) Uiso 1 1 d . . .
C71S C 0.2042(12) 0.9044(9) 0.9215(9) 0.107(5) Uiso 1 1 d . . .
H71A H 0.1600 0.9424 0.9407 0.161 Uiso 1 1 calc R . .
H71B H 0.2011 0.8702 0.9463 0.161 Uiso 1 1 calc R . .
H71C H 0.1787 0.8772 0.8685 0.161 Uiso 1 1 calc R . .
N72S N 0.3062(10) 0.9369(7) 0.9342(7) 0.098(4) Uiso 1 1 d . . .
O73S O 0.3770(8) 0.9010(6) 0.9518(6) 0.110(3) Uiso 1 1 d . . .
O74S O 0.3243(6) 0.9942(5) 0.9302(4) 0.080(2) Uiso 1 1 d . . .
C81S C 0.1906(9) 0.5607(6) 0.0530(6) 0.067(3) Uiso 1 1 d . . .
H81A H 0.1390 0.5161 0.0271 0.100 Uiso 1 1 calc R . .
H81B H 0.1785 0.5957 0.0297 0.100 Uiso 1 1 calc R . .
H81C H 0.1834 0.5833 0.1045 0.100 Uiso 1 1 calc R . .
N82S N 0.2949(7) 0.5418(5) 0.0498(5) 0.063(2) Uiso 1 1 d . . .
O83S O 0.3307(8) 0.5383(6) -0.0044(6) 0.111(3) Uiso 1 1 d . . .
O84S O 0.3435(7) 0.5284(5) 0.0980(5) 0.083(2) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0213(6) 0.0206(6) 0.0309(6) 0.0062(5) 0.0023(5) 0.0014(4)
Ni2 0.0227(6) 0.0239(6) 0.0300(6) 0.0057(5) 0.0012(5) 0.0023(4)
N11A 0.018(4) 0.024(4) 0.035(4) 0.006(3) 0.000(3) -0.002(3)
C12A 0.032(5) 0.031(5) 0.037(5) 0.009(4) 0.012(4) -0.004(4)
C13A 0.036(5) 0.038(6) 0.040(6) 0.011(4) 0.008(4) 0.008(4)
C14A 0.029(5) 0.036(6) 0.060(7) 0.006(5) 0.007(5) 0.008(4)
C15A 0.032(5) 0.028(5) 0.043(6) 0.009(4) 0.008(4) 0.006(4)
C16A 0.020(4) 0.018(5) 0.026(5) 0.004(4) -0.003(4) 0.002(3)
N21A 0.015(4) 0.027(4) 0.033(4) 0.006(3) 0.003(3) -0.005(3)
N22A 0.023(4) 0.022(4) 0.036(4) 0.003(3) 0.006(3) 0.004(3)
C23A 0.014(4) 0.024(5) 0.039(5) 0.014(4) -0.007(4) -0.003(3)
C24A 0.032(5) 0.025(5) 0.042(6) 0.010(4) 0.000(4) 0.002(4)
C25A 0.019(5) 0.030(5) 0.046(6) 0.017(4) 0.004(4) -0.002(4)
C26A 0.024(5) 0.027(5) 0.032(5) 0.011(4) -0.003(4) 0.000(4)
N31A 0.021(4) 0.024(4) 0.031(4) 0.007(3) 0.001(3) -0.001(3)
C32A 0.038(5) 0.022(5) 0.038(5) 0.006(4) 0.010(4) 0.005(4)
C33A 0.046(6) 0.035(6) 0.050(6) 0.011(5) 0.005(5) 0.011(5)
C34A 0.058(7) 0.031(5) 0.049(6) 0.018(5) 0.005(5) 0.008(5)
C35A 0.032(5) 0.042(6) 0.045(6) 0.013(4) 0.008(4) 0.004(4)
C36A 0.033(5) 0.033(5) 0.026(5) 0.012(4) -0.001(4) 0.004(4)
N41A 0.017(4) 0.042(5) 0.037(4) 0.012(4) 0.003(3) 0.004(3)
N42A 0.028(4) 0.026(4) 0.039(4) 0.006(3) 0.009(3) 0.003(3)
C43A 0.030(5) 0.030(5) 0.035(5) 0.012(4) -0.007(4) -0.011(4)
C44A 0.038(6) 0.035(6) 0.053(6) 0.015(5) 0.003(5) 0.001(5)
C45A 0.027(5) 0.040(6) 0.063(7) 0.028(5) 0.011(5) -0.002(4)
C46A 0.026(5) 0.035(5) 0.049(6) 0.019(4) 0.001(4) 0.006(4)
C51A 0.045(6) 0.017(4) 0.030(5) 0.010(4) 0.010(4) 0.004(4)
C52A 0.025(5) 0.047(6) 0.040(6) 0.021(4) 0.016(4) 0.018(4)
C53A 0.024(5) 0.042(5) 0.038(5) 0.016(4) 0.001(4) 0.008(4)
C54A 0.027(5) 0.032(5) 0.033(5) 0.008(4) 0.001(4) -0.002(4)
O55A 0.022(3) 0.036(3) 0.031(3) 0.006(3) 0.003(3) 0.004(2)
N11B 0.031(4) 0.016(4) 0.032(4) 0.004(3) 0.006(3) 0.001(3)
C12B 0.025(5) 0.044(6) 0.046(6) 0.012(4) 0.008(4) 0.008(4)
C13B 0.028(6) 0.054(6) 0.059(7) 0.024(5) 0.009(5) 0.016(5)
C14B 0.026(5) 0.068(7) 0.037(6) 0.017(5) -0.003(4) 0.009(5)
C15B 0.033(5) 0.038(5) 0.025(5) 0.006(4) -0.002(4) -0.003(4)
C16B 0.024(5) 0.031(5) 0.036(5) 0.012(4) 0.005(4) -0.001(4)
N21B 0.031(4) 0.023(4) 0.042(4) 0.007(3) 0.009(3) 0.007(3)
N22B 0.029(4) 0.024(4) 0.034(4) 0.011(3) 0.006(3) 0.004(3)
C23B 0.029(5) 0.015(4) 0.034(5) -0.002(4) 0.003(4) -0.008(4)
C24B 0.037(6) 0.039(6) 0.040(6) 0.007(5) 0.001(4) -0.002(4)
C25B 0.057(7) 0.021(5) 0.049(6) 0.001(4) 0.017(5) 0.002(4)
C26B 0.030(5) 0.038(5) 0.037(5) 0.010(4) 0.004(4) 0.005(4)
N31B 0.028(4) 0.031(4) 0.028(4) 0.011(3) -0.001(3) -0.002(3)
C32B 0.032(5) 0.036(5) 0.025(5) 0.003(4) 0.007(4) 0.008(4)
C33B 0.043(6) 0.033(6) 0.051(6) 0.020(5) 0.001(5) 0.012(4)
C34B 0.047(6) 0.023(5) 0.062(7) 0.015(5) 0.005(5) 0.001(4)
C35B 0.029(5) 0.029(5) 0.037(5) 0.001(4) 0.002(4) 0.003(4)
C36B 0.026(5) 0.024(5) 0.046(6) 0.016(4) 0.010(4) 0.001(4)
N41B 0.025(4) 0.032(4) 0.029(4) 0.010(3) -0.001(3) 0.002(3)
N42B 0.021(4) 0.024(4) 0.028(4) 0.003(3) 0.002(3) 0.004(3)
C43B 0.018(4) 0.020(5) 0.035(5) 0.000(4) 0.005(4) -0.002(3)
C44B 0.031(5) 0.023(5) 0.034(5) 0.002(4) 0.003(4) 0.000(4)
C45B 0.021(5) 0.036(5) 0.035(5) 0.008(4) -0.001(4) -0.006(4)
C46B 0.025(5) 0.022(5) 0.035(5) 0.004(4) -0.006(4) 0.000(4)
C51B 0.028(5) 0.021(5) 0.041(6) 0.004(4) 0.008(4) 0.007(4)
C52B 0.039(6) 0.023(5) 0.038(5) 0.005(4) 0.003(4) 0.010(4)
C53B 0.031(5) 0.019(4) 0.034(5) 0.003(4) 0.007(4) 0.007(4)
C54B 0.023(5) 0.034(5) 0.036(5) 0.011(4) 0.003(4) 0.000(4)
O55B 0.025(3) 0.031(3) 0.037(4) 0.011(3) 0.006(3) 0.010(2)
N11C 0.021(4) 0.025(4) 0.038(4) 0.013(3) 0.002(3) -0.001(3)
C12C 0.029(5) 0.026(5) 0.043(5) 0.011(4) 0.004(4) -0.005(4)
C13C 0.030(5) 0.045(6) 0.053(6) 0.022(5) 0.006(5) -0.007(5)
C14C 0.054(7) 0.022(5) 0.065(7) 0.020(5) 0.017(5) -0.005(5)
C15C 0.033(6) 0.033(5) 0.061(7) 0.022(5) 0.009(5) 0.007(4)
C16C 0.029(5) 0.024(5) 0.029(5) 0.007(4) 0.003(4) -0.002(4)
N21C 0.020(4) 0.033(4) 0.031(4) 0.008(3) -0.001(3) 0.000(3)
N22C 0.022(4) 0.025(4) 0.031(4) 0.008(3) 0.002(3) 0.004(3)
C23C 0.034(6) 0.026(5) 0.034(5) 0.009(4) 0.002(4) 0.008(4)
C24C 0.032(6) 0.046(6) 0.044(6) 0.011(5) -0.002(4) 0.010(5)
C25C 0.027(5) 0.037(6) 0.046(6) 0.007(5) 0.001(4) 0.006(5)
C26C 0.021(5) 0.025(5) 0.040(5) 0.005(4) -0.004(4) -0.012(4)
N31C 0.025(4) 0.026(4) 0.038(4) 0.002(3) -0.002(3) 0.001(3)
C32C 0.028(5) 0.044(6) 0.036(6) 0.007(4) 0.002(4) 0.004(4)
C33C 0.026(5) 0.054(6) 0.043(6) 0.005(5) -0.007(5) -0.005(4)
C34C 0.051(7) 0.047(6) 0.037(6) 0.000(5) -0.019(5) -0.005(5)
C35C 0.037(6) 0.043(6) 0.035(5) 0.013(4) -0.004(4) -0.005(4)
C36C 0.031(5) 0.020(5) 0.042(6) 0.008(4) 0.003(4) -0.001(4)
N41C 0.029(4) 0.022(4) 0.043(5) 0.008(3) 0.010(3) 0.006(3)
N42C 0.027(4) 0.025(4) 0.037(4) 0.013(3) 0.004(3) 0.001(3)
C43C 0.027(5) 0.026(5) 0.033(5) 0.006(4) -0.005(4) -0.004(4)
C44C 0.041(6) 0.027(5) 0.032(5) -0.002(4) 0.011(5) 0.001(4)
C45C 0.036(6) 0.030(5) 0.055(6) 0.013(5) 0.013(5) 0.004(4)
C46C 0.019(4) 0.032(5) 0.034(5) 0.010(4) -0.004(4) -0.001(4)
C51C 0.019(4) 0.017(5) 0.039(5) 0.004(4) -0.001(4) -0.007(3)
C52C 0.038(5) 0.029(5) 0.041(6) 0.015(4) 0.008(4) -0.005(4)
C53C 0.031(5) 0.029(5) 0.037(5) 0.008(4) 0.007(4) -0.004(4)
C54C 0.023(5) 0.024(5) 0.029(5) 0.004(4) 0.002(4) -0.001(4)
O55C 0.029(3) 0.030(3) 0.032(3) 0.007(3) 0.002(3) -0.005(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N11B 2.069(7) . ?
Ni1 N11A 2.074(6) . ?
Ni1 N22A 2.087(7) . ?
Ni1 N11C 2.107(6) . ?
Ni1 N22B 2.113(6) . ?
Ni1 N22C 2.117(6) . ?
Ni2 N31B 2.086(7) . ?
Ni2 N42B 2.091(6) . ?
Ni2 N31C 2.098(7) . ?
Ni2 N31A 2.098(6) . ?
Ni2 N42A 2.127(7) . ?
Ni2 N42C 2.135(7) . ?
N11A C12A 1.329(10) . ?
N11A C16A 1.351(10) . ?
C12A C13A 1.417(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.395(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.372(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.371(11) . ?
C15A H15A 0.9500 . ?
C16A C23A 1.467(11) . ?
N21A C25A 1.349(10) . ?
N21A N22A 1.353(9) . ?
N21A C26A 1.466(10) . ?
N22A C23A 1.348(10) . ?
C23A C24A 1.416(11) . ?
C24A C25A 1.337(12) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.496(11) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.310(10) . ?
N31A C36A 1.345(10) . ?
C32A C33A 1.397(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.395(13) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.359(13) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.378(12) . ?
C35A H35A 0.9500 . ?
C36A C43A 1.466(12) . ?
N41A C45A 1.323(11) . ?
N41A N42A 1.344(9) . ?
N41A C46A 1.477(11) . ?
N42A C43A 1.357(10) . ?
C43A C44A 1.397(12) . ?
C44A C45A 1.372(12) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.489(12) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.342(11) . ?
C51A O55A 1.372(9) . ?
C52A C53A 1.427(12) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.321(11) . ?
C53A H53A 0.9500 . ?
C54A O55A 1.378(9) . ?
N11B C12B 1.336(10) . ?
N11B C16B 1.351(10) . ?
C12B C13B 1.397(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.367(13) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.369(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(11) . ?
C15B H15B 0.9500 . ?
C16B C23B 1.468(11) . ?
N21B C25B 1.356(11) . ?
N21B N22B 1.370(9) . ?
N21B C26B 1.462(10) . ?
N22B C23B 1.340(10) . ?
C23B C24B 1.380(11) . ?
C24B C25B 1.374(12) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.496(12) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.335(10) . ?
N31B C36B 1.354(10) . ?
C32B C33B 1.395(12) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.386(13) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.368(12) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.384(11) . ?
C35B H35B 0.9500 . ?
C36B C43B 1.453(12) . ?
N41B N42B 1.353(9) . ?
N41B C45B 1.353(10) . ?
N41B C46B 1.461(10) . ?
N42B C43B 1.343(9) . ?
C43B C44B 1.409(11) . ?
C44B C45B 1.374(12) . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.462(12) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.325(11) . ?
C51B O55B 1.372(10) . ?
C52B C53B 1.427(12) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.371(11) . ?
C53B H53B 0.9500 . ?
C54B O55B 1.371(9) . ?
N11C C16C 1.340(10) . ?
N11C C12C 1.352(10) . ?
C12C C13C 1.355(12) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.384(13) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.381(12) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.400(12) . ?
C15C H15C 0.9500 . ?
C16C C23C 1.454(12) . ?
N21C C25C 1.342(11) . ?
N21C N22C 1.349(9) . ?
N21C C26C 1.452(10) . ?
N22C C23C 1.324(10) . ?
C23C C24C 1.401(12) . ?
C24C C25C 1.359(13) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.474(11) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C36C 1.335(11) . ?
N31C C32C 1.352(10) . ?
C32C C33C 1.355(12) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.377(14) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.378(13) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.420(12) . ?
C35C H35C 0.9500 . ?
C36C C43C 1.446(11) . ?
N41C C45C 1.353(11) . ?
N41C N42C 1.354(9) . ?
N41C C46C 1.445(10) . ?
N42C C43C 1.344(10) . ?
C43C C44C 1.389(12) . ?
C44C C45C 1.381(12) . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.499(11) 2_666 ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.346(11) . ?
C51C O55C 1.371(9) . ?
C52C C53C 1.418(12) . ?
C52C H52C 0.9500 . ?
C53C C54C 1.341(11) . ?
C53C H53C 0.9500 . ?
C54C O55C 1.367(9) . ?
C54C C46C 1.499(11) 2_666 ?
B11 F14X 1.357(10) . ?
B11 F15X 1.357(10) . ?
B11 F12 1.400(10) . ?
B11 F13 1.402(10) . ?
B11 F15Y 1.45(3) . ?
B11 F16Y 1.50(3) . ?
B21 F25 1.373(10) . ?
B21 F24 1.375(10) . ?
B21 F22 1.385(10) . ?
B21 F23 1.388(10) . ?
B31 F33Y 1.28(2) . ?
B31 F34X 1.357(12) . ?
B31 F33X 1.375(12) . ?
B31 F32X 1.389(12) . ?
B31 F35X 1.390(12) . ?
B31 F32Y 1.46(3) . ?
B31 F34Y 1.46(2) . ?
B31 F35Y 1.48(2) . ?
B41 F44X 1.371(11) . ?
B41 F42 1.385(10) . ?
B41 F45Y 1.39(2) . ?
B41 F45X 1.396(11) . ?
B41 F43 1.398(10) . ?
B41 F44Y 1.51(3) . ?
C11S N12S 1.471(13) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
N12S O14S 1.219(9) . ?
N12S O13S 1.227(9) . ?
C21S N22S 1.392(15) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
N22S O23S 1.206(12) . ?
N22S O24S 1.268(14) . ?
C31S N32S 1.427(13) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
N32S O33S 1.218(10) . ?
N32S O34S 1.239(10) . ?
C41S N42S 1.483(16) . ?
C41S H41A 0.9800 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
N42S O43S 1.210(13) . ?
N42S O44S 1.272(15) . ?
C51S N52S 1.457(14) . ?
C51S H51A 0.9800 . ?
C51S H51B 0.9800 . ?
C51S H51C 0.9800 . ?
N52S O54S 1.191(11) . ?
N52S O53S 1.213(11) . ?
C61S N62S 1.428(15) . ?
C61S H61A 0.9800 . ?
C61S H61B 0.9800 . ?
C61S H61C 0.9800 . ?
N62S O64S 1.206(12) . ?
N62S O63S 1.252(12) . ?
C71S N72S 1.375(17) . ?
C71S H71A 0.9800 . ?
C71S H71B 0.9800 . ?
C71S H71C 0.9800 . ?
N72S O74S 1.175(13) . ?
N72S O73S 1.291(14) . ?
C81S N82S 1.442(13) . ?
C81S H81A 0.9800 . ?
C81S H81B 0.9800 . ?
C81S H81C 0.9800 . ?
N82S O84S 1.197(11) . ?
N82S O83S 1.227(12) . ?

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
_geom_angle_publ_flag
N11B Ni1 N11A 94.3(2) . . ?
N11B Ni1 N22A 90.0(2) . . ?
N11A Ni1 N22A 78.9(3) . . ?
N11B Ni1 N11C 92.1(3) . . ?
N11A Ni1 N11C 96.5(3) . . ?
N22A Ni1 N11C 175.1(3) . . ?
N11B Ni1 N22B 77.7(2) . . ?
N11A Ni1 N22B 171.9(3) . . ?
N22A Ni1 N22B 100.0(2) . . ?
N11C Ni1 N22B 84.8(2) . . ?
N11B Ni1 N22C 168.7(3) . . ?
N11A Ni1 N22C 90.3(2) . . ?
N22A Ni1 N22C 101.1(3) . . ?
N11C Ni1 N22C 77.1(3) . . ?
N22B Ni1 N22C 97.8(2) . . ?
N31B Ni2 N42B 78.7(3) . . ?
N31B Ni2 N31C 94.2(3) . . ?
N42B Ni2 N31C 172.9(3) . . ?
N31B Ni2 N31A 176.7(3) . . ?
N42B Ni2 N31A 98.2(3) . . ?
N31C Ni2 N31A 88.8(3) . . ?
N31B Ni2 N42A 99.8(3) . . ?
N42B Ni2 N42A 89.1(3) . . ?
N31C Ni2 N42A 92.5(3) . . ?
N31A Ni2 N42A 78.9(3) . . ?
N31B Ni2 N42C 90.0(2) . . ?
N42B Ni2 N42C 101.0(3) . . ?
N31C Ni2 N42C 78.4(3) . . ?
N31A Ni2 N42C 91.7(3) . . ?
N42A Ni2 N42C 167.2(3) . . ?
C12A N11A C16A 119.0(7) . . ?
C12A N11A Ni1 125.2(5) . . ?
C16A N11A Ni1 115.7(5) . . ?
N11A C12A C13A 122.2(8) . . ?
N11A C12A H12A 118.9 . . ?
C13A C12A H12A 118.9 . . ?
C14A C13A C12A 117.5(9) . . ?
C14A C13A H13A 121.2 . . ?
C12A C13A H13A 121.2 . . ?
C15A C14A C13A 119.2(8) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C16A C15A C14A 120.1(8) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
N11A C16A C15A 121.9(8) . . ?
N11A C16A C23A 114.3(6) . . ?
C15A C16A C23A 123.8(7) . . ?
C25A N21A N22A 110.9(6) . . ?
C25A N21A C26A 126.4(7) . . ?
N22A N21A C26A 122.2(6) . . ?
C23A N22A N21A 105.1(6) . . ?
C23A N22A Ni1 113.7(5) . . ?
N21A N22A Ni1 141.1(5) . . ?
N22A C23A C24A 110.0(7) . . ?
N22A C23A C16A 117.3(7) . . ?
C24A C23A C16A 132.7(7) . . ?
C25A C24A C23A 105.1(7) . . ?
C25A C24A H24A 127.4 . . ?
C23A C24A H24A 127.4 . . ?
C24A C25A N21A 108.9(8) . . ?
C24A C25A H25A 125.6 . . ?
N21A C25A H25A 125.6 . . ?
N21A C26A C51A 110.1(6) . . ?
N21A C26A H26A 109.6 . . ?
C51A C26A H26A 109.6 . . ?
N21A C26A H26B 109.6 . . ?
C51A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C32A N31A C36A 119.4(7) . . ?
C32A N31A Ni2 125.8(6) . . ?
C36A N31A Ni2 114.7(5) . . ?
N31A C32A C33A 122.8(8) . . ?
N31A C32A H32A 118.6 . . ?
C33A C32A H32A 118.6 . . ?
C34A C33A C32A 117.8(9) . . ?
C34A C33A H33A 121.1 . . ?
C32A C33A H33A 121.1 . . ?
C35A C34A C33A 118.6(9) . . ?
C35A C34A H34A 120.7 . . ?
C33A C34A H34A 120.7 . . ?
C34A C35A C36A 120.5(9) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
N31A C36A C35A 120.9(8) . . ?
N31A C36A C43A 115.9(7) . . ?
C35A C36A C43A 123.0(8) . . ?
C45A N41A N42A 111.5(7) . . ?
C45A N41A C46A 126.8(7) . . ?
N42A N41A C46A 121.6(7) . . ?
N41A N42A C43A 104.9(7) . . ?
N41A N42A Ni2 142.7(5) . . ?
C43A N42A Ni2 112.4(5) . . ?
N42A C43A C44A 110.6(8) . . ?
N42A C43A C36A 117.7(7) . . ?
C44A C43A C36A 131.6(8) . . ?
C45A C44A C43A 103.9(8) . . ?
C45A C44A H44A 128.1 . . ?
C43A C44A H44A 128.1 . . ?
N41A C45A C44A 109.0(8) . . ?
N41A C45A H45A 125.5 . . ?
C44A C45A H45A 125.5 . . ?
N41A C46A C54A 113.3(7) . . ?
N41A C46A H46A 108.9 . . ?
C54A C46A H46A 108.9 . . ?
N41A C46A H46B 108.9 . . ?
C54A C46A H46B 108.9 . . ?
H46A C46A H46B 107.7 . . ?
C52A C51A O55A 110.7(7) . . ?
C52A C51A C26A 134.0(8) . . ?
O55A C51A C26A 115.3(7) . . ?
C51A C52A C53A 105.8(8) . . ?
C51A C52A H52A 127.1 . . ?
C53A C52A H52A 127.1 . . ?
C54A C53A C52A 107.6(7) . . ?
C54A C53A H53A 126.2 . . ?
C52A C53A H53A 126.2 . . ?
C53A C54A O55A 110.4(7) . . ?
C53A C54A C46A 132.7(8) . . ?
O55A C54A C46A 116.9(7) . . ?
C51A O55A C54A 105.6(6) . . ?
C12B N11B C16B 117.6(7) . . ?
C12B N11B Ni1 126.2(6) . . ?
C16B N11B Ni1 116.1(5) . . ?
N11B C12B C13B 122.4(8) . . ?
N11B C12B H12B 118.8 . . ?
C13B C12B H12B 118.8 . . ?
C14B C13B C12B 119.4(8) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C13B C14B C15B 118.9(8) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B H14B 120.6 . . ?
C14B C15B C16B 119.4(8) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
N11B C16B C15B 122.3(7) . . ?
N11B C16B C23B 113.5(7) . . ?
C15B C16B C23B 124.1(8) . . ?
C25B N21B N22B 110.7(7) . . ?
C25B N21B C26B 127.9(7) . . ?
N22B N21B C26B 121.2(6) . . ?
C23B N22B N21B 105.3(6) . . ?
C23B N22B Ni1 112.1(5) . . ?
N21B N22B Ni1 137.8(5) . . ?
N22B C23B C24B 110.8(7) . . ?
N22B C23B C16B 117.0(7) . . ?
C24B C23B C16B 132.2(8) . . ?
C25B C24B C23B 106.3(8) . . ?
C25B C24B H24B 126.8 . . ?
C23B C24B H24B 126.8 . . ?
N21B C25B C24B 106.8(8) . . ?
N21B C25B H25B 126.6 . . ?
C24B C25B H25B 126.6 . . ?
N21B C26B C51B 111.6(7) . . ?
N21B C26B H26C 109.3 . . ?
C51B C26B H26C 109.3 . . ?
N21B C26B H26D 109.3 . . ?
C51B C26B H26D 109.3 . . ?
H26C C26B H26D 108.0 . . ?
C32B N31B C36B 118.6(7) . . ?
C32B N31B Ni2 126.4(5) . . ?
C36B N31B Ni2 114.9(5) . . ?
N31B C32B C33B 122.7(8) . . ?
N31B C32B H32B 118.7 . . ?
C33B C32B H32B 118.7 . . ?
C34B C33B C32B 117.8(9) . . ?
C34B C33B H33B 121.1 . . ?
C32B C33B H33B 121.1 . . ?
C35B C34B C33B 119.8(8) . . ?
C35B C34B H34B 120.1 . . ?
C33B C34B H34B 120.1 . . ?
C34B C35B C36B 119.5(8) . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B H35B 120.3 . . ?
N31B C36B C35B 121.5(8) . . ?
N31B C36B C43B 115.0(7) . . ?
C35B C36B C43B 123.4(8) . . ?
N42B N41B C45B 110.5(6) . . ?
N42B N41B C46B 121.7(6) . . ?
C45B N41B C46B 127.6(7) . . ?
C43B N42B N41B 106.0(6) . . ?
C43B N42B Ni2 113.7(5) . . ?
N41B N42B Ni2 140.2(5) . . ?
N42B C43B C44B 110.6(7) . . ?
N42B C43B C36B 117.6(7) . . ?
C44B C43B C36B 131.8(7) . . ?
C45B C44B C43B 104.3(7) . . ?
C45B C44B H44B 127.8 . . ?
C43B C44B H44B 127.8 . . ?
N41B C45B C44B 108.5(7) . . ?
N41B C45B H45B 125.8 . . ?
C44B C45B H45B 125.8 . . ?
N41B C46B C54B 112.5(6) . . ?
N41B C46B H46C 109.1 . . ?
C54B C46B H46C 109.1 . . ?
N41B C46B H46D 109.1 . . ?
C54B C46B H46D 109.1 . . ?
H46C C46B H46D 107.8 . . ?
C52B C51B O55B 110.8(7) . . ?
C52B C51B C26B 133.1(9) . . ?
O55B C51B C26B 115.9(7) . . ?
C51B C52B C53B 107.5(8) . . ?
C51B C52B H52B 126.2 . . ?
C53B C52B H52B 126.2 . . ?
C54B C53B C52B 105.5(7) . . ?
C54B C53B H53B 127.2 . . ?
C52B C53B H53B 127.2 . . ?
O55B C54B C53B 109.9(7) . . ?
O55B C54B C46B 116.8(7) . . ?
C53B C54B C46B 132.7(8) . . ?
C54B O55B C51B 106.3(6) . . ?
C16C N11C C12C 117.6(7) . . ?
C16C N11C Ni1 114.9(5) . . ?
C12C N11C Ni1 127.0(6) . . ?
N11C C12C C13C 124.3(8) . . ?
N11C C12C H12C 117.8 . . ?
C13C C12C H12C 117.8 . . ?
C12C C13C C14C 117.6(8) . . ?
C12C C13C H13C 121.2 . . ?
C14C C13C H13C 121.2 . . ?
C15C C14C C13C 120.2(8) . . ?
C15C C14C H14C 119.9 . . ?
C13C C14C H14C 119.9 . . ?
C14C C15C C16C 118.1(8) . . ?
C14C C15C H15C 121.0 . . ?
C16C C15C H15C 121.0 . . ?
N11C C16C C15C 122.0(7) . . ?
N11C C16C C23C 114.6(7) . . ?
C15C C16C C23C 123.4(8) . . ?
C25C N21C N22C 110.9(7) . . ?
C25C N21C C26C 125.8(7) . . ?
N22C N21C C26C 122.6(7) . . ?
C23C N22C N21C 105.7(6) . . ?
C23C N22C Ni1 113.6(5) . . ?
N21C N22C Ni1 140.3(5) . . ?
N22C C23C C24C 110.7(8) . . ?
N22C C23C C16C 117.9(7) . . ?
C24C C23C C16C 131.4(8) . . ?
C25C C24C C23C 104.8(8) . . ?
C25C C24C H24C 127.6 . . ?
C23C C24C H24C 127.6 . . ?
N21C C25C C24C 107.9(8) . . ?
N21C C25C H25C 126.1 . . ?
C24C C25C H25C 126.1 . . ?
N21C C26C C51C 111.3(7) . . ?
N21C C26C H26E 109.4 . . ?
C51C C26C H26E 109.4 . . ?
N21C C26C H26F 109.4 . . ?
C51C C26C H26F 109.4 . . ?
H26E C26C H26F 108.0 . . ?
C36C N31C C32C 118.6(7) . . ?
C36C N31C Ni2 114.2(5) . . ?
C32C N31C Ni2 127.2(6) . . ?
N31C C32C C33C 123.3(9) . . ?
N31C C32C H32C 118.4 . . ?
C33C C32C H32C 118.4 . . ?
C32C C33C C34C 118.9(9) . . ?
C32C C33C H33C 120.5 . . ?
C34C C33C H33C 120.5 . . ?
C33C C34C C35C 119.8(9) . . ?
C33C C34C H34C 120.1 . . ?
C35C C34C H34C 120.1 . . ?
C34C C35C C36C 118.2(9) . . ?
C34C C35C H35C 120.9 . . ?
C36C C35C H35C 120.9 . . ?
N31C C36C C35C 121.2(8) . . ?
N31C C36C C43C 117.2(7) . . ?
C35C C36C C43C 121.6(8) . . ?
C45C N41C N42C 110.5(7) . . ?
C45C N41C C46C 125.1(7) . . ?
N42C N41C C46C 124.2(7) . . ?
C43C N42C N41C 105.5(6) . . ?
C43C N42C Ni2 112.4(5) . . ?
N41C N42C Ni2 140.7(5) . . ?
N42C C43C C44C 111.5(7) . . ?
N42C C43C C36C 117.2(8) . . ?
C44C C43C C36C 131.3(8) . . ?
C45C C44C C43C 104.3(8) . . ?
C45C C44C H44C 127.8 . . ?
C43C C44C H44C 127.8 . . ?
N41C C45C C44C 108.2(8) . . ?
N41C C45C H45C 125.9 . . ?
C44C C45C H45C 125.9 . . ?
N41C C46C C54C 111.9(7) . 2_666 ?
N41C C46C H46E 109.2 . . ?
C54C C46C H46E 109.2 2_666 . ?
N41C C46C H46F 109.2 . . ?
C54C C46C H46F 109.2 2_666 . ?
H46E C46C H46F 107.9 . . ?
C52C C51C O55C 108.5(7) . . ?
C52C C51C C26C 136.0(8) . . ?
O55C C51C C26C 115.5(7) . . ?
C51C C52C C53C 107.7(7) . . ?
C51C C52C H52C 126.1 . . ?
C53C C52C H52C 126.1 . . ?
C54C C53C C52C 106.5(8) . . ?
C54C C53C H53C 126.7 . . ?
C52C C53C H53C 126.7 . . ?
C53C C54C O55C 109.7(7) . . ?
C53C C54C C46C 133.6(8) . 2_666 ?
O55C C54C C46C 116.7(7) . 2_666 ?
C54C O55C C51C 107.5(6) . . ?
F14X B11 F15X 114.0(7) . . ?
F14X B11 F12 107.8(7) . . ?
F15X B11 F12 110.3(7) . . ?
F14X B11 F13 112.2(7) . . ?
F15X B11 F13 106.6(7) . . ?
F12 B11 F13 105.6(6) . . ?
F14X B11 F15Y 27.5(11) . . ?
F15X B11 F15Y 105.2(11) . . ?
F12 B11 F15Y 133.4(14) . . ?
F13 B11 F15Y 91.8(13) . . ?
F14X B11 F16Y 111.1(11) . . ?
F15X B11 F16Y 14.5(11) . . ?
F12 B11 F16Y 99.0(12) . . ?
F13 B11 F16Y 119.5(13) . . ?
F15Y B11 F16Y 109.5(13) . . ?
F25 B21 F24 109.2(7) . . ?
F25 B21 F22 110.4(7) . . ?
F24 B21 F22 108.5(7) . . ?
F25 B21 F23 109.9(7) . . ?
F24 B21 F23 110.8(7) . . ?
F22 B21 F23 107.9(7) . . ?
F33Y B31 F34X 132.5(14) . . ?
F33Y B31 F33X 24.6(12) . . ?
F34X B31 F33X 112.0(9) . . ?
F33Y B31 F32X 111.6(13) . . ?
F34X B31 F32X 104.0(9) . . ?
F33X B31 F32X 112.4(9) . . ?
F33Y B31 F35X 85.4(13) . . ?
F34X B31 F35X 109.4(9) . . ?
F33X B31 F35X 106.8(9) . . ?
F32X B31 F35X 112.1(9) . . ?
F33Y B31 F32Y 97.4(19) . . ?
F34X B31 F32Y 121.8(17) . . ?
F33X B31 F32Y 104.3(15) . . ?
F32X B31 F32Y 17.9(14) . . ?
F35X B31 F32Y 101.1(15) . . ?
F33Y B31 F34Y 107.8(16) . . ?
F34X B31 F34Y 88.6(12) . . ?
F33X B31 F34Y 126.7(13) . . ?
F32X B31 F34Y 108.6(12) . . ?
F35X B31 F34Y 23.5(10) . . ?
F32Y B31 F34Y 104.5(15) . . ?
F33Y B31 F35Y 111.5(15) . . ?
F34X B31 F35Y 25.1(9) . . ?
F33X B31 F35Y 88.6(11) . . ?
F32X B31 F35Y 106.9(11) . . ?
F35X B31 F35Y 127.5(12) . . ?
F32Y B31 F35Y 123.8(18) . . ?
F34Y B31 F35Y 110.5(14) . . ?
F44X B41 F42 111.0(8) . . ?
F44X B41 F45Y 92.5(14) . . ?
F42 B41 F45Y 123.6(17) . . ?
F44X B41 F45X 111.1(8) . . ?
F42 B41 F45X 105.8(9) . . ?
F45Y B41 F45X 21.1(13) . . ?
F44X B41 F43 110.1(8) . . ?
F42 B41 F43 108.6(7) . . ?
F45Y B41 F43 109.8(10) . . ?
F45X B41 F43 110.0(7) . . ?
F44X B41 F44Y 15.0(13) . . ?
F42 B41 F44Y 100.6(14) . . ?
F45Y B41 F44Y 107.4(15) . . ?
F45X B41 F44Y 125.5(14) . . ?
F43 B41 F44Y 105.0(12) . . ?
N12S C11S H11A 109.5 . . ?
N12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O14S N12S O13S 122.6(8) . . ?
O14S N12S C11S 117.1(8) . . ?
O13S N12S C11S 120.2(8) . . ?
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 117.5(13) . . ?
O23S N22S C21S 125.3(12) . . ?
O24S N22S C21S 117.1(12) . . ?
N32S C31S H31A 109.5 . . ?
N32S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
N32S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
O33S N32S O34S 122.2(9) . . ?
O33S N32S C31S 119.2(9) . . ?
O34S N32S C31S 118.6(9) . . ?
N42S C41S H41A 109.5 . . ?
N42S C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
N42S C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
O43S N42S O44S 107.5(13) . . ?
O43S N42S C41S 122.1(13) . . ?
O44S N42S C41S 122.0(13) . . ?
N52S C51S H51A 109.5 . . ?
N52S C51S H51B 109.5 . . ?
H51A C51S H51B 109.5 . . ?
N52S C51S H51C 109.5 . . ?
H51A C51S H51C 109.5 . . ?
H51B C51S H51C 109.5 . . ?
O54S N52S O53S 121.2(10) . . ?
O54S N52S C51S 122.0(11) . . ?
O53S N52S C51S 116.8(10) . . ?
N62S C61S H61A 109.5 . . ?
N62S C61S H61B 109.5 . . ?
H61A C61S H61B 109.5 . . ?
N62S C61S H61C 109.5 . . ?
H61A C61S H61C 109.5 . . ?
H61B C61S H61C 109.5 . . ?
O64S N62S O63S 124.7(11) . . ?
O64S N62S C61S 117.4(11) . . ?
O63S N62S C61S 117.9(11) . . ?
N72S C71S H71A 109.5 . . ?
N72S C71S H71B 109.5 . . ?
H71A C71S H71B 109.5 . . ?
N72S C71S H71C 109.5 . . ?
H71A C71S H71C 109.5 . . ?
H71B C71S H71C 109.5 . . ?
O74S N72S O73S 124.4(13) . . ?
O74S N72S C71S 120.4(13) . . ?
O73S N72S C71S 115.2(14) . . ?
N82S C81S H81A 109.5 . . ?
N82S C81S H81B 109.5 . . ?
H81A C81S H81B 109.5 . . ?
N82S C81S H81C 109.5 . . ?
H81A C81S H81C 109.5 . . ?
H81B C81S H81C 109.5 . . ?
O84S N82S O83S 121.7(10) . . ?
O84S N82S C81S 120.4(10) . . ?
O83S N82S C81S 117.8(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11B Ni1 N11A C12A -88.0(7) . . . . ?
N22A Ni1 N11A C12A -177.2(7) . . . . ?
N11C Ni1 N11A C12A 4.5(7) . . . . ?
N22B Ni1 N11A C12A -94(2) . . . . ?
N22C Ni1 N11A C12A 81.6(7) . . . . ?
N11B Ni1 N11A C16A 90.2(5) . . . . ?
N22A Ni1 N11A C16A 1.1(5) . . . . ?
N11C Ni1 N11A C16A -177.2(5) . . . . ?
N22B Ni1 N11A C16A 84.1(19) . . . . ?
N22C Ni1 N11A C16A -100.1(5) . . . . ?
C16A N11A C12A C13A -0.1(12) . . . . ?
Ni1 N11A C12A C13A 178.1(6) . . . . ?
N11A C12A C13A C14A -1.2(12) . . . . ?
C12A C13A C14A C15A 2.8(12) . . . . ?
C13A C14A C15A C16A -3.1(13) . . . . ?
C12A N11A C16A C15A -0.1(11) . . . . ?
Ni1 N11A C16A C15A -178.5(6) . . . . ?
C12A N11A C16A C23A 179.0(7) . . . . ?
Ni1 N11A C16A C23A 0.7(8) . . . . ?
C14A C15A C16A N11A 1.7(12) . . . . ?
C14A C15A C16A C23A -177.3(8) . . . . ?
C25A N21A N22A C23A -0.7(8) . . . . ?
C26A N21A N22A C23A 172.3(6) . . . . ?
C25A N21A N22A Ni1 175.8(6) . . . . ?
C26A N21A N22A Ni1 -11.2(12) . . . . ?
N11B Ni1 N22A C23A -97.2(5) . . . . ?
N11A Ni1 N22A C23A -2.8(5) . . . . ?
N11C Ni1 N22A C23A 17(3) . . . . ?
N22B Ni1 N22A C23A -174.6(5) . . . . ?
N22C Ni1 N22A C23A 85.3(5) . . . . ?
N11B Ni1 N22A N21A 86.6(8) . . . . ?
N11A Ni1 N22A N21A -179.1(8) . . . . ?
N11C Ni1 N22A N21A -159(3) . . . . ?
N22B Ni1 N22A N21A 9.1(8) . . . . ?
N22C Ni1 N22A N21A -91.0(8) . . . . ?
N21A N22A C23A C24A 1.1(8) . . . . ?
Ni1 N22A C23A C24A -176.5(5) . . . . ?
N21A N22A C23A C16A -178.3(6) . . . . ?
Ni1 N22A C23A C16A 4.1(8) . . . . ?
N11A C16A C23A N22A -3.2(9) . . . . ?
C15A C16A C23A N22A 175.9(7) . . . . ?
N11A C16A C23A C24A 177.5(8) . . . . ?
C15A C16A C23A C24A -3.3(13) . . . . ?
N22A C23A C24A C25A -1.1(9) . . . . ?
C16A C23A C24A C25A 178.2(8) . . . . ?
C23A C24A C25A N21A 0.6(9) . . . . ?
N22A N21A C25A C24A 0.0(9) . . . . ?
C26A N21A C25A C24A -172.6(7) . . . . ?
C25A N21A C26A C51A 88.3(9) . . . . ?
N22A N21A C26A C51A -83.6(8) . . . . ?
N31B Ni2 N31A C32A 110(4) . . . . ?
N42B Ni2 N31A C32A 88.9(7) . . . . ?
N31C Ni2 N31A C32A -90.8(7) . . . . ?
N42A Ni2 N31A C32A 176.3(7) . . . . ?
N42C Ni2 N31A C32A -12.5(7) . . . . ?
N31B Ni2 N31A C36A -71(5) . . . . ?
N42B Ni2 N31A C36A -92.3(5) . . . . ?
N31C Ni2 N31A C36A 88.0(6) . . . . ?
N42A Ni2 N31A C36A -4.8(5) . . . . ?
N42C Ni2 N31A C36A 166.3(5) . . . . ?
C36A N31A C32A C33A 0.1(12) . . . . ?
Ni2 N31A C32A C33A 178.9(6) . . . . ?
N31A C32A C33A C34A -0.2(13) . . . . ?
C32A C33A C34A C35A 0.2(13) . . . . ?
C33A C34A C35A C36A -0.1(14) . . . . ?
C32A N31A C36A C35A 0.1(12) . . . . ?
Ni2 N31A C36A C35A -178.9(6) . . . . ?
C32A N31A C36A C43A -175.1(7) . . . . ?
Ni2 N31A C36A C43A 6.0(9) . . . . ?
C34A C35A C36A N31A -0.1(13) . . . . ?
C34A C35A C36A C43A 174.7(8) . . . . ?
C45A N41A N42A C43A -0.1(9) . . . . ?
C46A N41A N42A C43A -177.4(7) . . . . ?
C45A N41A N42A Ni2 179.8(7) . . . . ?
C46A N41A N42A Ni2 2.4(13) . . . . ?
N31B Ni2 N42A N41A -0.1(9) . . . . ?
N42B Ni2 N42A N41A -78.5(9) . . . . ?
N31C Ni2 N42A N41A 94.6(9) . . . . ?
N31A Ni2 N42A N41A -177.1(9) . . . . ?
N42C Ni2 N42A N41A 139.0(11) . . . . ?
N31B Ni2 N42A C43A 179.7(5) . . . . ?
N42B Ni2 N42A C43A 101.3(6) . . . . ?
N31C Ni2 N42A C43A -85.6(6) . . . . ?
N31A Ni2 N42A C43A 2.7(5) . . . . ?
N42C Ni2 N42A C43A -41.2(15) . . . . ?
N41A N42A C43A C44A -0.5(9) . . . . ?
Ni2 N42A C43A C44A 179.6(6) . . . . ?
N41A N42A C43A C36A 179.4(7) . . . . ?
Ni2 N42A C43A C36A -0.5(9) . . . . ?
N31A C36A C43A N42A -3.7(11) . . . . ?
C35A C36A C43A N42A -178.7(8) . . . . ?
N31A C36A C43A C44A 176.1(8) . . . . ?
C35A C36A C43A C44A 1.1(14) . . . . ?
N42A C43A C44A C45A 0.8(10) . . . . ?
C36A C43A C44A C45A -179.1(9) . . . . ?
N42A N41A C45A C44A 0.6(10) . . . . ?
C46A N41A C45A C44A 177.8(8) . . . . ?
C43A C44A C45A N41A -0.8(10) . . . . ?
C45A N41A C46A C54A -64.7(11) . . . . ?
N42A N41A C46A C54A 112.3(8) . . . . ?
N21A C26A C51A C52A 7.8(13) . . . . ?
N21A C26A C51A O55A -172.8(6) . . . . ?
O55A C51A C52A C53A -1.7(9) . . . . ?
C26A C51A C52A C53A 177.7(8) . . . . ?
C51A C52A C53A C54A 1.3(10) . . . . ?
C52A C53A C54A O55A -0.5(10) . . . . ?
C52A C53A C54A C46A 176.3(9) . . . . ?
N41A C46A C54A C53A 125.8(10) . . . . ?
N41A C46A C54A O55A -57.6(10) . . . . ?
C52A C51A O55A C54A 1.4(9) . . . . ?
C26A C51A O55A C54A -178.1(7) . . . . ?
C53A C54A O55A C51A -0.5(9) . . . . ?
C46A C54A O55A C51A -177.8(7) . . . . ?
N11A Ni1 N11B C12B -8.2(7) . . . . ?
N22A Ni1 N11B C12B 70.6(7) . . . . ?
N11C Ni1 N11B C12B -104.9(7) . . . . ?
N22B Ni1 N11B C12B 170.9(7) . . . . ?
N22C Ni1 N11B C12B -121.7(12) . . . . ?
N11A Ni1 N11B C16B 168.6(6) . . . . ?
N22A Ni1 N11B C16B -112.6(6) . . . . ?
N11C Ni1 N11B C16B 71.9(6) . . . . ?
N22B Ni1 N11B C16B -12.3(6) . . . . ?
N22C Ni1 N11B C16B 55.1(15) . . . . ?
C16B N11B C12B C13B -0.3(12) . . . . ?
Ni1 N11B C12B C13B 176.4(7) . . . . ?
N11B C12B C13B C14B -0.6(14) . . . . ?
C12B C13B C14B C15B 0.9(14) . . . . ?
C13B C14B C15B C16B -0.4(14) . . . . ?
C12B N11B C16B C15B 0.9(12) . . . . ?
Ni1 N11B C16B C15B -176.2(6) . . . . ?
C12B N11B C16B C23B -177.0(7) . . . . ?
Ni1 N11B C16B C23B 5.9(9) . . . . ?
C14B C15B C16B N11B -0.5(13) . . . . ?
C14B C15B C16B C23B 177.1(8) . . . . ?
C25B N21B N22B C23B -0.9(9) . . . . ?
C26B N21B N22B C23B -176.1(7) . . . . ?
C25B N21B N22B Ni1 -152.9(7) . . . . ?
C26B N21B N22B Ni1 31.8(11) . . . . ?
N11B Ni1 N22B C23B 16.9(5) . . . . ?
N11A Ni1 N22B C23B 23(2) . . . . ?
N22A Ni1 N22B C23B 104.6(6) . . . . ?
N11C Ni1 N22B C23B -76.4(6) . . . . ?
N22C Ni1 N22B C23B -152.6(5) . . . . ?
N11B Ni1 N22B N21B 167.7(8) . . . . ?
N11A Ni1 N22B N21B 173.9(16) . . . . ?
N22A Ni1 N22B N21B -104.5(7) . . . . ?
N11C Ni1 N22B N21B 74.4(7) . . . . ?
N22C Ni1 N22B N21B -1.7(8) . . . . ?
N21B N22B C23B C24B -0.2(9) . . . . ?
Ni1 N22B C23B C24B 159.9(6) . . . . ?
N21B N22B C23B C16B -179.6(7) . . . . ?
Ni1 N22B C23B C16B -19.4(9) . . . . ?
N11B C16B C23B N22B 9.5(11) . . . . ?
C15B C16B C23B N22B -168.4(8) . . . . ?
N11B C16B C23B C24B -169.7(9) . . . . ?
C15B C16B C23B C24B 12.4(15) . . . . ?
N22B C23B C24B C25B 1.2(10) . . . . ?
C16B C23B C24B C25B -179.6(9) . . . . ?
N22B N21B C25B C24B 1.6(10) . . . . ?
C26B N21B C25B C24B 176.4(8) . . . . ?
C23B C24B C25B N21B -1.6(10) . . . . ?
C25B N21B C26B C51B -36.8(12) . . . . ?
N22B N21B C26B C51B 137.6(7) . . . . ?
N42B Ni2 N31B C32B 176.5(7) . . . . ?
N31C Ni2 N31B C32B -3.9(7) . . . . ?
N31A Ni2 N31B C32B 155(4) . . . . ?
N42A Ni2 N31B C32B 89.4(7) . . . . ?
N42C Ni2 N31B C32B -82.2(7) . . . . ?
N42B Ni2 N31B C36B -0.5(5) . . . . ?
N31C Ni2 N31B C36B 179.1(6) . . . . ?
N31A Ni2 N31B C36B -22(5) . . . . ?
N42A Ni2 N31B C36B -87.6(6) . . . . ?
N42C Ni2 N31B C36B 100.8(6) . . . . ?
C36B N31B C32B C33B 2.0(12) . . . . ?
Ni2 N31B C32B C33B -174.9(6) . . . . ?
N31B C32B C33B C34B -0.1(13) . . . . ?
C32B C33B C34B C35B -1.3(14) . . . . ?
C33B C34B C35B C36B 0.7(14) . . . . ?
C32B N31B C36B C35B -2.7(12) . . . . ?
Ni2 N31B C36B C35B 174.6(6) . . . . ?
C32B N31B C36B C43B -178.4(7) . . . . ?
Ni2 N31B C36B C43B -1.1(9) . . . . ?
C34B C35B C36B N31B 1.3(13) . . . . ?
C34B C35B C36B C43B 176.7(8) . . . . ?
C45B N41B N42B C43B 1.8(8) . . . . ?
C46B N41B N42B C43B -173.7(7) . . . . ?
C45B N41B N42B Ni2 -175.3(6) . . . . ?
C46B N41B N42B Ni2 9.3(12) . . . . ?
N31B Ni2 N42B C43B 2.1(5) . . . . ?
N31C Ni2 N42B C43B -1(2) . . . . ?
N31A Ni2 N42B C43B -179.1(5) . . . . ?
N42A Ni2 N42B C43B 102.2(5) . . . . ?
N42C Ni2 N42B C43B -85.7(5) . . . . ?
N31B Ni2 N42B N41B 179.0(8) . . . . ?
N31C Ni2 N42B N41B 175.6(19) . . . . ?
N31A Ni2 N42B N41B -2.2(8) . . . . ?
N42A Ni2 N42B N41B -80.8(8) . . . . ?
N42C Ni2 N42B N41B 91.2(8) . . . . ?
N41B N42B C43B C44B -2.7(8) . . . . ?
Ni2 N42B C43B C44B 175.3(5) . . . . ?
N41B N42B C43B C36B 178.6(7) . . . . ?
Ni2 N42B C43B C36B -3.4(9) . . . . ?
N31B C36B C43B N42B 3.1(10) . . . . ?
C35B C36B C43B N42B -172.6(7) . . . . ?
N31B C36B C43B C44B -175.3(8) . . . . ?
C35B C36B C43B C44B 9.1(14) . . . . ?
N42B C43B C44B C45B 2.5(9) . . . . ?
C36B C43B C44B C45B -179.0(8) . . . . ?
N42B N41B C45B C44B -0.2(9) . . . . ?
C46B N41B C45B C44B 174.9(7) . . . . ?
C43B C44B C45B N41B -1.4(9) . . . . ?
N42B N41B C46B C54B 147.6(7) . . . . ?
C45B N41B C46B C54B -27.0(11) . . . . ?
N21B C26B C51B C52B 138.0(9) . . . . ?
N21B C26B C51B O55B -47.5(9) . . . . ?
O55B C51B C52B C53B -1.6(9) . . . . ?
C26B C51B C52B C53B 173.1(8) . . . . ?
C51B C52B C53B C54B 1.6(9) . . . . ?
C52B C53B C54B O55B -1.0(9) . . . . ?
C52B C53B C54B C46B 169.8(8) . . . . ?
N41B C46B C54B O55B -54.2(9) . . . . ?
N41B C46B C54B C53B 135.5(9) . . . . ?
C53B C54B O55B C51B 0.1(8) . . . . ?
C46B C54B O55B C51B -172.3(7) . . . . ?
C52B C51B O55B C54B 0.9(9) . . . . ?
C26B C51B O55B C54B -174.8(7) . . . . ?
N11B Ni1 N11C C16C -164.4(5) . . . . ?
N11A Ni1 N11C C16C 101.1(5) . . . . ?
N22A Ni1 N11C C16C 81(3) . . . . ?
N22B Ni1 N11C C16C -86.9(5) . . . . ?
N22C Ni1 N11C C16C 12.3(5) . . . . ?
N11B Ni1 N11C C12C 7.6(7) . . . . ?
N11A Ni1 N11C C12C -86.9(7) . . . . ?
N22A Ni1 N11C C12C -107(3) . . . . ?
N22B Ni1 N11C C12C 85.0(7) . . . . ?
N22C Ni1 N11C C12C -175.8(7) . . . . ?
C16C N11C C12C C13C 3.2(12) . . . . ?
Ni1 N11C C12C C13C -168.5(7) . . . . ?
N11C C12C C13C C14C -0.7(13) . . . . ?
C12C C13C C14C C15C -1.6(13) . . . . ?
C13C C14C C15C C16C 1.4(13) . . . . ?
C12C N11C C16C C15C -3.4(11) . . . . ?
Ni1 N11C C16C C15C 169.4(6) . . . . ?
C12C N11C C16C C23C 175.6(7) . . . . ?
Ni1 N11C C16C C23C -11.6(8) . . . . ?
C14C C15C C16C N11C 1.2(12) . . . . ?
C14C C15C C16C C23C -177.8(8) . . . . ?
C25C N21C N22C C23C 0.5(8) . . . . ?
C26C N21C N22C C23C 171.5(7) . . . . ?
C25C N21C N22C Ni1 172.0(6) . . . . ?
C26C N21C N22C Ni1 -16.9(11) . . . . ?
N11B Ni1 N22C C23C 6.3(16) . . . . ?
N11A Ni1 N22C C23C -107.6(6) . . . . ?
N22A Ni1 N22C C23C 173.7(5) . . . . ?
N11C Ni1 N22C C23C -11.0(5) . . . . ?
N22B Ni1 N22C C23C 71.8(6) . . . . ?
N11B Ni1 N22C N21C -164.9(11) . . . . ?
N11A Ni1 N22C N21C 81.2(8) . . . . ?
N22A Ni1 N22C N21C 2.5(8) . . . . ?
N11C Ni1 N22C N21C 177.8(8) . . . . ?
N22B Ni1 N22C N21C -99.4(8) . . . . ?
N21C N22C C23C C24C 0.6(9) . . . . ?
Ni1 N22C C23C C24C -173.6(5) . . . . ?
N21C N22C C23C C16C -177.2(7) . . . . ?
Ni1 N22C C23C C16C 8.6(9) . . . . ?
N11C C16C C23C N22C 1.9(10) . . . . ?
C15C C16C C23C N22C -179.1(8) . . . . ?
N11C C16C C23C C24C -175.4(8) . . . . ?
C15C C16C C23C C24C 3.6(14) . . . . ?
N22C C23C C24C C25C -1.4(10) . . . . ?
C16C C23C C24C C25C 176.1(8) . . . . ?
N22C N21C C25C C24C -1.3(9) . . . . ?
C26C N21C C25C C24C -172.1(7) . . . . ?
C23C C24C C25C N21C 1.6(9) . . . . ?
C25C N21C C26C C51C 89.9(9) . . . . ?
N22C N21C C26C C51C -79.8(9) . . . . ?
N31B Ni2 N31C C36C -93.2(6) . . . . ?
N42B Ni2 N31C C36C -90(2) . . . . ?
N31A Ni2 N31C C36C 88.0(6) . . . . ?
N42A Ni2 N31C C36C 166.8(6) . . . . ?
N42C Ni2 N31C C36C -4.0(5) . . . . ?
N31B Ni2 N31C C32C 87.0(7) . . . . ?
N42B Ni2 N31C C32C 90(2) . . . . ?
N31A Ni2 N31C C32C -91.8(7) . . . . ?
N42A Ni2 N31C C32C -12.9(7) . . . . ?
N42C Ni2 N31C C32C 176.2(7) . . . . ?
C36C N31C C32C C33C -0.8(13) . . . . ?
Ni2 N31C C32C C33C 179.0(7) . . . . ?
N31C C32C C33C C34C 0.3(15) . . . . ?
C32C C33C C34C C35C 1.8(15) . . . . ?
C33C C34C C35C C36C -3.3(14) . . . . ?
C32C N31C C36C C35C -0.7(12) . . . . ?
Ni2 N31C C36C C35C 179.5(6) . . . . ?
C32C N31C C36C C43C -179.3(7) . . . . ?
Ni2 N31C C36C C43C 0.9(9) . . . . ?
C34C C35C C36C N31C 2.8(13) . . . . ?
C34C C35C C36C C43C -178.8(8) . . . . ?
C45C N41C N42C C43C -0.2(8) . . . . ?
C46C N41C N42C C43C -174.5(7) . . . . ?
C45C N41C N42C Ni2 -164.7(6) . . . . ?
C46C N41C N42C Ni2 21.1(12) . . . . ?
N31B Ni2 N42C C43C 101.0(6) . . . . ?
N42B Ni2 N42C C43C 179.5(5) . . . . ?
N31C Ni2 N42C C43C 6.7(5) . . . . ?
N31A Ni2 N42C C43C -81.8(6) . . . . ?
N42A Ni2 N42C C43C -38.9(14) . . . . ?
N31B Ni2 N42C N41C -95.3(8) . . . . ?
N42B Ni2 N42C N41C -16.8(8) . . . . ?
N31C Ni2 N42C N41C 170.4(8) . . . . ?
N31A Ni2 N42C N41C 82.0(8) . . . . ?
N42A Ni2 N42C N41C 124.9(12) . . . . ?
N41C N42C C43C C44C 0.9(9) . . . . ?
Ni2 N42C C43C C44C 170.3(6) . . . . ?
N41C N42C C43C C36C -177.8(7) . . . . ?
Ni2 N42C C43C C36C -8.4(9) . . . . ?
N31C C36C C43C N42C 5.2(11) . . . . ?
C35C C36C C43C N42C -173.3(8) . . . . ?
N31C C36C C43C C44C -173.1(9) . . . . ?
C35C C36C C43C C44C 8.4(14) . . . . ?
N42C C43C C44C C45C -1.1(10) . . . . ?
C36C C43C C44C C45C 177.3(9) . . . . ?
N42C N41C C45C C44C -0.5(9) . . . . ?
C46C N41C C45C C44C 173.7(7) . . . . ?
C43C C44C C45C N41C 0.9(9) . . . . ?
C45C N41C C46C C54C -78.5(10) . . . 2_666 ?
N42C N41C C46C C54C 94.9(9) . . . 2_666 ?
N21C C26C C51C C52C -6.3(13) . . . . ?
N21C C26C C51C O55C 175.5(6) . . . . ?
O55C C51C C52C C53C -1.4(9) . . . . ?
C26C C51C C52C C53C -179.7(9) . . . . ?
C51C C52C C53C C54C 1.3(9) . . . . ?
C52C C53C C54C O55C -0.6(9) . . . . ?
C52C C53C C54C C46C -177.4(8) . . . 2_666 ?
C53C C54C O55C C51C -0.3(8) . . . . ?
C46C C54C O55C C51C 177.2(6) 2_666 . . . ?
C52C C51C O55C C54C 1.1(8) . . . . ?
C26C C51C O55C C54C 179.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.098
#===END

data_imw1465c2c
_database_code_depnum_ccdc_archive 'CCDC 814695'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H120 B8 Co4 F32 N40 O8 S6'
_chemical_formula_weight         3565.28

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

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'

_cell_length_a                   25.7813(7)
_cell_length_b                   18.2941(7)
_cell_length_c                   39.8811(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.621(3)
_cell_angle_gamma                90.00
_cell_volume                     18808.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.52

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7248
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8639
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            115904
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         22.50
_reflns_number_total             12291
_reflns_number_gt                8678
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

The structure was solved by direct methods. The structure is a
[Co4(C22H18N6S)6] square macrocycle with eight tetrafluoroborate anions
although only six of these
were located. There are also four nitromethane solvent molecules.
Only half of the structure is in the assymetric unit.
Hydrogen atoms were included in calculated positions. Data processing
was conducted to a resolution of 45 deg. 2 theta as the data lost
intensity rapidly beyond this point.

The anions and solvent molecules were left isotropic due to their fluxional
nature. The rest of the structure is anisotropic.
Geometric restraints have been applied to all counter-ions.
The tetrafluoroborate anion B41 > F45 was disordered over two sites (55:45)

A platon 'SQUEEZE' function has been applied to remove a large solvent
Accessible void that is present in the structure:

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.010 -0.017 4601 2243 ' '
_platon_squeeze_details

The fact that all tetrafluoroborate anions were not located has resulted in
a difference between calculated and expected molecular weight.
The data set was not as complete as it could have been because the crystal was
Only weakly diffracting and the crystals decomposed very quickly when removed
from the mother liquor.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12291
_refine_ls_number_parameters     940
_refine_ls_number_restraints     868
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1091
_refine_ls_wR_factor_ref         0.3369
_refine_ls_wR_factor_gt          0.3171
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.22344(4) 0.17060(5) 0.22556(3) 0.0376(4) Uani 1 1 d . . .
Co2 Co 0.43614(4) 0.18793(6) 0.41771(3) 0.0419(4) Uani 1 1 d . . .
N11A N 0.2617(2) 0.2648(3) 0.20477(17) 0.0417(8) Uani 1 1 d U . .
C12A C 0.2394(3) 0.3199(4) 0.1886(2) 0.0428(9) Uani 1 1 d U . .
H12A H 0.2026 0.3227 0.1882 0.051 Uiso 1 1 calc R . .
C13A C 0.2668(3) 0.3729(4) 0.1724(2) 0.0434(9) Uani 1 1 d U . .
H13A H 0.2491 0.4114 0.1611 0.052 Uiso 1 1 calc R . .
C14A C 0.3200(3) 0.3702(4) 0.1725(2) 0.0433(9) Uani 1 1 d U . .
H14A H 0.3398 0.4064 0.1612 0.052 Uiso 1 1 calc R . .
C15A C 0.3443(3) 0.3128(4) 0.1895(2) 0.0423(9) Uani 1 1 d U . .
H15A H 0.3811 0.3098 0.1904 0.051 Uiso 1 1 calc R . .
C16A C 0.3150(3) 0.2615(4) 0.2047(2) 0.0410(8) Uani 1 1 d U . .
N21A N 0.3341(2) 0.0931(3) 0.24669(17) 0.0401(7) Uani 1 1 d U . .
N22A N 0.3034(2) 0.1465(3) 0.23314(16) 0.0395(8) Uani 1 1 d U . .
C23A C 0.3374(3) 0.1976(4) 0.2215(2) 0.0397(7) Uani 1 1 d U . .
C24A C 0.3868(3) 0.1758(4) 0.2271(2) 0.0397(8) Uani 1 1 d U . .
H24A H 0.4174 0.2021 0.2217 0.048 Uiso 1 1 calc R . .
C25A C 0.3845(3) 0.1091(4) 0.2422(2) 0.0397(8) Uani 1 1 d U . .
H25A H 0.4133 0.0793 0.2484 0.048 Uiso 1 1 calc R . .
C26A C 0.3108(3) 0.0270(4) 0.2614(2) 0.0416(8) Uani 1 1 d U . .
H26A H 0.3206 -0.0161 0.2479 0.050 Uiso 1 1 calc R . .
H26B H 0.2725 0.0315 0.2606 0.050 Uiso 1 1 calc R . .
N31A N 0.4041(3) 0.2948(4) 0.42138(18) 0.0511(9) Uani 1 1 d U . .
C32A C 0.4296(3) 0.3577(5) 0.4293(2) 0.0520(9) Uani 1 1 d U . .
H32A H 0.4664 0.3560 0.4303 0.062 Uiso 1 1 calc R . .
C33A C 0.4061(3) 0.4230(5) 0.4359(2) 0.0532(10) Uani 1 1 d U . .
H33A H 0.4255 0.4654 0.4419 0.064 Uiso 1 1 calc R . .
C34A C 0.3512(3) 0.4239(5) 0.4334(2) 0.0533(10) Uani 1 1 d U . .
H34A H 0.3332 0.4687 0.4365 0.064 Uiso 1 1 calc R . .
C35A C 0.3243(3) 0.3630(5) 0.4267(2) 0.0526(9) Uani 1 1 d U . .
H35A H 0.2874 0.3638 0.4264 0.063 Uiso 1 1 calc R . .
C36A C 0.3513(3) 0.2974(5) 0.4201(2) 0.0515(8) Uani 1 1 d U . .
N41A N 0.3193(3) 0.1132(4) 0.40276(18) 0.0530(8) Uani 1 1 d U . .
N42A N 0.3542(3) 0.1692(4) 0.40726(18) 0.0522(8) Uani 1 1 d U . .
C43A C 0.3261(3) 0.2292(5) 0.4122(2) 0.0526(8) Uani 1 1 d U . .
C44A C 0.2718(3) 0.2115(5) 0.4094(2) 0.0537(9) Uani 1 1 d U . .
H44A H 0.2432 0.2440 0.4116 0.064 Uiso 1 1 calc R . .
C45A C 0.2701(3) 0.1405(5) 0.4031(2) 0.0539(9) Uani 1 1 d U . .
H45A H 0.2394 0.1128 0.3994 0.065 Uiso 1 1 calc R . .
C46A C 0.3343(3) 0.0398(5) 0.3960(2) 0.0523(9) Uani 1 1 d U . .
H46A H 0.3080 0.0061 0.4053 0.063 Uiso 1 1 calc R . .
H46B H 0.3678 0.0296 0.4075 0.063 Uiso 1 1 calc R . .
C51A C 0.3281(3) 0.0161(4) 0.2966(2) 0.0430(9) Uani 1 1 d U . .
C52A C 0.3636(3) -0.0333(4) 0.3094(2) 0.0451(9) Uani 1 1 d U . .
H52A H 0.3818 -0.0671 0.2958 0.054 Uiso 1 1 calc R . .
C53A C 0.3703(3) -0.0295(4) 0.3437(2) 0.0479(9) Uani 1 1 d U . .
H53A H 0.3930 -0.0604 0.3561 0.057 Uiso 1 1 calc R . .
C54A C 0.3401(3) 0.0248(5) 0.3581(2) 0.0499(9) Uani 1 1 d U . .
S55A S 0.30337(8) 0.06849(11) 0.32871(6) 0.0446(6) Uani 1 1 d . . .
N11B N 0.1837(2) 0.0750(3) 0.24515(18) 0.0444(8) Uani 1 1 d U . .
C12B C 0.1676(3) 0.0172(4) 0.2280(2) 0.0446(9) Uani 1 1 d U . .
H12B H 0.1799 0.0111 0.2058 0.054 Uiso 1 1 calc R . .
C13B C 0.1345(3) -0.0340(4) 0.2403(2) 0.0453(9) Uani 1 1 d U . .
H13B H 0.1238 -0.0743 0.2269 0.054 Uiso 1 1 calc R . .
C14B C 0.1168(3) -0.0262(4) 0.2730(2) 0.0457(9) Uani 1 1 d U . .
H14B H 0.0936 -0.0613 0.2820 0.055 Uiso 1 1 calc R . .
C15B C 0.1327(3) 0.0327(4) 0.2924(2) 0.0455(9) Uani 1 1 d U . .
H15B H 0.1214 0.0392 0.3148 0.055 Uiso 1 1 calc R . .
C16B C 0.1672(3) 0.0830(4) 0.2767(2) 0.0447(8) Uani 1 1 d U . .
N21B N 0.2239(2) 0.2505(3) 0.29990(17) 0.0437(8) Uani 1 1 d U . .
N22B N 0.2130(2) 0.1976(3) 0.27696(17) 0.0434(8) Uani 1 1 d U . .
C23B C 0.1842(3) 0.1477(4) 0.2946(2) 0.0441(8) Uani 1 1 d U . .
C24B C 0.1773(3) 0.1719(4) 0.3282(2) 0.0448(8) Uani 1 1 d U . .
H24B H 0.1590 0.1483 0.3457 0.054 Uiso 1 1 calc R . .
C25B C 0.2033(3) 0.2372(4) 0.3293(2) 0.0446(8) Uani 1 1 d U . .
H25B H 0.2060 0.2681 0.3484 0.053 Uiso 1 1 calc R . .
C26B C 0.2538(3) 0.3155(4) 0.2891(2) 0.0437(8) Uani 1 1 d U . .
H26C H 0.2317 0.3596 0.2912 0.052 Uiso 1 1 calc R . .
H26D H 0.2629 0.3100 0.2652 0.052 Uiso 1 1 calc R . .
N31B N 0.4632(3) 0.0787(4) 0.41240(18) 0.0521(9) Uani 1 1 d U . .
C32B C 0.4672(3) 0.0278(5) 0.4375(2) 0.0536(10) Uani 1 1 d U . .
H32B H 0.4575 0.0409 0.4596 0.064 Uiso 1 1 calc R . .
C33B C 0.4850(3) -0.0415(5) 0.4314(2) 0.0546(10) Uani 1 1 d U . .
H33B H 0.4862 -0.0765 0.4490 0.066 Uiso 1 1 calc R . .
C34B C 0.5011(3) -0.0600(5) 0.3999(2) 0.0546(10) Uani 1 1 d U . .
H34B H 0.5147 -0.1075 0.3961 0.066 Uiso 1 1 calc R . .
C35B C 0.4979(3) -0.0108(5) 0.3737(2) 0.0532(9) Uani 1 1 d U . .
H35B H 0.5083 -0.0240 0.3517 0.064 Uiso 1 1 calc R . .
C36B C 0.4787(3) 0.0603(5) 0.3808(2) 0.0511(8) Uani 1 1 d U . .
N41B N 0.4594(2) 0.2254(4) 0.33851(17) 0.0464(8) Uani 1 1 d U . .
N42B N 0.4585(3) 0.1827(4) 0.36631(17) 0.0466(8) Uani 1 1 d U . .
C43B C 0.4741(3) 0.1158(5) 0.3564(2) 0.0483(8) Uani 1 1 d U . .
C44B C 0.4823(3) 0.1169(5) 0.3214(2) 0.0482(9) Uani 1 1 d U . .
H44B H 0.4916 0.0762 0.3080 0.058 Uiso 1 1 calc R . .
C45B C 0.4749(3) 0.1850(4) 0.3107(2) 0.0474(9) Uani 1 1 d U . .
H45B H 0.4792 0.2026 0.2885 0.057 Uiso 1 1 calc R . .
C46B C 0.4476(3) 0.3028(4) 0.3388(2) 0.0460(8) Uani 1 1 d U . .
H46C H 0.4683 0.3276 0.3214 0.055 Uiso 1 1 calc R . .
H46D H 0.4580 0.3235 0.3608 0.055 Uiso 1 1 calc R . .
C51B C 0.3026(3) 0.3261(4) 0.3095(2) 0.0436(9) Uani 1 1 d U . .
C52B C 0.3124(3) 0.3782(4) 0.3321(2) 0.0439(9) Uani 1 1 d U . .
H52B H 0.2877 0.4141 0.3384 0.053 Uiso 1 1 calc R . .
C53B C 0.3629(3) 0.3749(4) 0.3458(2) 0.0446(9) Uani 1 1 d U . .
H53B H 0.3762 0.4078 0.3622 0.054 Uiso 1 1 calc R . .
C54B C 0.3905(3) 0.3184(4) 0.3325(2) 0.0449(9) Uani 1 1 d U . .
S55B S 0.35523(7) 0.27075(11) 0.30355(5) 0.0425(6) Uani 1 1 d . . .
N11C N 0.1481(3) 0.2083(4) 0.2106(2) 0.0537(9) Uani 1 1 d U . .
C12C C 0.1175(3) 0.2542(4) 0.2285(3) 0.0549(10) Uani 1 1 d U . .
H12C H 0.1292 0.2718 0.2497 0.066 Uiso 1 1 calc R . .
C13C C 0.0688(3) 0.2757(5) 0.2159(3) 0.0567(10) Uani 1 1 d U . .
H13C H 0.0480 0.3083 0.2285 0.068 Uiso 1 1 calc R . .
C14C C 0.0518(3) 0.2509(5) 0.1866(3) 0.0574(10) Uani 1 1 d U . .
H14C H 0.0187 0.2658 0.1784 0.069 Uiso 1 1 calc R . .
C15C C 0.0825(3) 0.2022(5) 0.1672(3) 0.0562(10) Uani 1 1 d U . .
H15C H 0.0710 0.1840 0.1460 0.067 Uiso 1 1 calc R . .
C16C C 0.1300(3) 0.1834(5) 0.1811(2) 0.0539(8) Uani 1 1 d U . .
N21C N 0.2393(2) 0.0840(4) 0.15372(19) 0.0496(8) Uani 1 1 d U . .
N22C N 0.2145(2) 0.1295(4) 0.17501(19) 0.0499(8) Uani 1 1 d U . .
C23C C 0.1656(3) 0.1352(5) 0.1635(2) 0.0515(8) Uani 1 1 d U . .
C24C C 0.1588(3) 0.0961(4) 0.1331(2) 0.0519(9) Uani 1 1 d U . .
H24C H 0.1284 0.0929 0.1195 0.062 Uiso 1 1 calc R . .
C25C C 0.2073(3) 0.0629(4) 0.1277(2) 0.0511(9) Uani 1 1 d U . .
H25C H 0.2162 0.0319 0.1095 0.061 Uiso 1 1 calc R . .
C26C C 0.2948(3) 0.0753(4) 0.1552(2) 0.0490(9) Uani 1 1 d U . .
H26E H 0.3048 0.0290 0.1441 0.059 Uiso 1 1 calc R . .
H26F H 0.3066 0.0731 0.1789 0.059 Uiso 1 1 calc R . .
N31C N 0.4231(3) 0.1757(4) 0.47049(18) 0.0611(10) Uani 1 1 d U . .
C32C C 0.3811(4) 0.1501(6) 0.4855(2) 0.0613(10) Uani 1 1 d U . .
H32C H 0.3527 0.1345 0.4719 0.074 Uiso 1 1 calc R . .
C33C C 0.3767(4) 0.1452(6) 0.5195(2) 0.0619(11) Uani 1 1 d U . .
H33C H 0.3470 0.1230 0.5291 0.074 Uiso 1 1 calc R . .
C34C C 0.4147(3) 0.1720(5) 0.5394(2) 0.0624(10) Uani 1 1 d U . .
H34C H 0.4111 0.1723 0.5631 0.075 Uiso 1 1 calc R . .
C35C C 0.4584(4) 0.1986(6) 0.5250(2) 0.0625(10) Uani 1 1 d U . .
H35C H 0.4861 0.2163 0.5387 0.075 Uiso 1 1 calc R . .
C36C C 0.4626(3) 0.1999(6) 0.4913(2) 0.0624(9) Uani 1 1 d U . .
N41C N 0.5545(3) 0.2558(5) 0.42998(19) 0.0660(10) Uani 1 1 d U . .
N42C N 0.5085(3) 0.2252(5) 0.43954(19) 0.0643(10) Uani 1 1 d U . .
C43C C 0.5077(3) 0.2280(6) 0.4727(2) 0.0645(9) Uani 1 1 d U . .
C44C C 0.5526(3) 0.2573(6) 0.4852(2) 0.0673(10) Uani 1 1 d U . .
H44C H 0.5628 0.2609 0.5081 0.081 Uiso 1 1 calc R . .
C45C C 0.5818(4) 0.2820(6) 0.4562(2) 0.0678(10) Uani 1 1 d U . .
H45C H 0.6128 0.3100 0.4559 0.081 Uiso 1 1 calc R . .
C46C C 0.5692(3) 0.2696(6) 0.3956(2) 0.0656(12) Uani 1 1 d U . .
H46E H 0.5759 0.3225 0.3926 0.079 Uiso 1 1 calc R . .
H46F H 0.5401 0.2559 0.3804 0.079 Uiso 1 1 calc R . .
C51C C 0.3205(3) 0.1391(5) 0.1378(2) 0.0484(9) Uani 1 1 d U . .
C52C C 0.2978(3) 0.1938(4) 0.1217(2) 0.0492(10) Uani 1 1 d U . .
H52C H 0.2613 0.1984 0.1191 0.059 Uiso 1 1 calc R . .
C53C C 0.3339(3) 0.2450(5) 0.1086(2) 0.0497(11) Uani 1 1 d U . .
H53C H 0.3236 0.2882 0.0971 0.060 Uiso 1 1 calc R . .
C54C C 0.3831(3) 0.2270(5) 0.1139(2) 0.0496(12) Uani 1 1 d U . .
S55C S 0.38703(8) 0.14517(12) 0.13580(6) 0.0478(6) Uani 1 1 d . . .
B11 B 0.5000 0.3528(12) 0.2500 0.1220(19) Uiso 1 2 d SDU . .
F12 F 0.4623(3) 0.3146(4) 0.2334(2) 0.1251(19) Uiso 1 1 d DU . .
F13 F 0.5237(3) 0.3974(4) 0.2279(2) 0.1195(19) Uiso 1 1 d DU . .
B21 B 0.3186(4) 0.9031(6) 0.1047(3) 0.0771(10) Uiso 1 1 d DU . .
F22 F 0.3162(2) 0.8341(3) 0.09169(15) 0.0808(11) Uiso 1 1 d DU . .
F23 F 0.3038(2) 0.9003(3) 0.13799(13) 0.0754(11) Uiso 1 1 d DU . .
F24 F 0.3686(2) 0.9297(3) 0.10258(14) 0.0728(11) Uiso 1 1 d DU . .
F25 F 0.2855(2) 0.9494(3) 0.08802(14) 0.0812(11) Uiso 1 1 d DU . .
B31 B 0.5000 0.9510(3) 0.2500 0.0808(16) Uiso 1 2 d SDU . .
F32 F 0.5000 1.0264(3) 0.2500 0.0780(16) Uiso 1 2 d SDU . .
F33 F 0.44693(9) 0.9395(3) 0.2486(2) 0.0810(16) Uiso 0.50 1 d PDU . .
F35 F 0.5110(4) 0.9393(3) 0.21654(8) 0.0813(16) Uiso 0.50 1 d PDU . .
F34 F 0.4676(3) 0.9382(3) 0.22310(15) 0.0830(16) Uiso 0.50 1 d PDU . .
B41X B 0.3374(8) 0.4944(11) 0.1018(5) 0.1222(18) Uiso 0.454(7) 1 d PDU A 1
F45X F 0.3383(6) 0.5427(9) 0.0762(4) 0.1221(18) Uiso 0.454(7) 1 d PDU A 1
F43X F 0.2884(5) 0.4817(9) 0.1114(4) 0.1222(18) Uiso 0.454(7) 1 d PDU A 1
F42X F 0.3599(7) 0.4299(9) 0.0927(5) 0.1220(18) Uiso 0.454(7) 1 d PDU A 1
F44X F 0.3653(6) 0.5234(8) 0.1283(4) 0.1227(19) Uiso 0.454(7) 1 d PDU A 1
B41Y B 0.3120(7) 0.4663(10) 0.0909(5) 0.1221(18) Uiso 0.546(7) 1 d PDU A 2
F45Y F 0.3126(6) 0.5145(7) 0.0641(3) 0.1223(18) Uiso 0.546(7) 1 d PDU A 2
F43Y F 0.2674(5) 0.4249(7) 0.0894(3) 0.1226(19) Uiso 0.546(7) 1 d PDU A 2
F42Y F 0.3533(6) 0.4204(8) 0.0882(5) 0.1219(18) Uiso 0.546(7) 1 d PDU A 2
F44Y F 0.3136(6) 0.5056(7) 0.1196(3) 0.1222(18) Uiso 0.546(7) 1 d PDU A 2
C11S C 0.4151(3) 0.8590(5) 0.1732(2) 0.0531(19) Uiso 1 1 d DU . .
H11A H 0.4105 0.8652 0.1490 0.080 Uiso 1 1 calc R . .
H11B H 0.4021 0.8109 0.1799 0.080 Uiso 1 1 calc R . .
H11C H 0.4521 0.8626 0.1790 0.080 Uiso 1 1 calc R . .
N12S N 0.3872(2) 0.9145(4) 0.19031(16) 0.0565(17) Uiso 1 1 d DU . .
O13S O 0.3929(2) 0.9776(4) 0.18305(16) 0.0673(18) Uiso 1 1 d D . .
O14S O 0.3576(3) 0.8919(4) 0.21261(19) 0.082(2) Uiso 1 1 d D . .
C21S C 0.0840(7) 0.1724(10) 0.4029(5) 0.061(4) Uiso 0.50 1 d PDU . .
H21A H 0.1180 0.1958 0.4050 0.091 Uiso 0.50 1 calc PR . .
H21B H 0.0884 0.1217 0.3955 0.091 Uiso 0.50 1 calc PR . .
H21C H 0.0666 0.1732 0.4246 0.091 Uiso 0.50 1 calc PR . .
N22S N 0.0533(4) 0.2110(8) 0.3788(4) 0.063(3) Uiso 0.50 1 d PDU . .
O23S O 0.0319(4) 0.2619(5) 0.3865(2) 0.035(2) Uiso 0.50 1 d PD . .
O24S O 0.0542(4) 0.1835(6) 0.3502(3) 0.052(3) Uiso 0.50 1 d PD . .
C31S C 0.3817(7) 0.0652(9) 0.0511(4) 0.057(3) Uiso 0.50 1 d PDU . .
H31A H 0.4116 0.0617 0.0664 0.085 Uiso 0.50 1 calc PR . .
H31B H 0.3558 0.0283 0.0571 0.085 Uiso 0.50 1 calc PR . .
H31C H 0.3663 0.1140 0.0527 0.085 Uiso 0.50 1 calc PR . .
N32S N 0.3987(6) 0.0524(5) 0.0163(4) 0.060(3) Uiso 0.50 1 d PDU . .
O33S O 0.3646(7) 0.0366(9) -0.0054(4) 0.101(5) Uiso 0.50 1 d PD . .
O34S O 0.4400(5) 0.0559(7) 0.0091(3) 0.071(4) Uiso 0.50 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0273(6) 0.0268(6) 0.0588(8) -0.0032(5) 0.0024(5) 0.0005(4)
Co2 0.0375(7) 0.0459(7) 0.0421(7) -0.0020(5) 0.0012(5) 0.0078(5)
N11A 0.0328(15) 0.0352(17) 0.057(2) -0.0002(15) -0.0024(16) 0.0022(14)
C12A 0.0344(17) 0.0357(18) 0.058(2) 0.0007(16) -0.0027(16) 0.0023(14)
C13A 0.0356(17) 0.0364(18) 0.058(2) 0.0009(16) -0.0025(17) 0.0015(15)
C14A 0.0354(17) 0.0366(18) 0.058(2) 0.0011(16) -0.0017(17) 0.0007(15)
C15A 0.0338(16) 0.0359(17) 0.057(2) 0.0000(15) -0.0014(16) 0.0010(14)
C16A 0.0323(14) 0.0349(15) 0.0559(18) -0.0012(13) -0.0009(14) 0.0015(12)
N21A 0.0317(14) 0.0338(14) 0.0549(17) -0.0027(13) 0.0004(14) 0.0012(12)
N22A 0.0310(15) 0.0331(15) 0.0544(18) -0.0032(14) 0.0006(14) 0.0013(12)
C23A 0.0312(14) 0.0337(14) 0.0541(17) -0.0026(13) 0.0005(14) 0.0012(12)
C24A 0.0313(15) 0.0339(16) 0.0538(19) -0.0031(15) 0.0010(15) 0.0013(13)
C25A 0.0312(15) 0.0338(16) 0.0542(18) -0.0031(15) 0.0010(15) 0.0018(13)
C26A 0.0333(16) 0.0351(16) 0.0564(17) -0.0025(15) 0.0009(15) 0.0004(14)
N31A 0.0447(17) 0.0561(18) 0.0524(19) -0.0049(17) 0.0028(17) 0.0061(15)
C32A 0.0464(18) 0.0561(19) 0.054(2) -0.0053(19) 0.0023(18) 0.0063(16)
C33A 0.0487(19) 0.0564(19) 0.054(2) -0.0052(19) 0.0013(19) 0.0074(17)
C34A 0.0489(19) 0.0569(19) 0.054(2) -0.0047(19) 0.0015(19) 0.0085(16)
C35A 0.0469(18) 0.0573(18) 0.053(2) -0.0047(18) 0.0017(18) 0.0082(15)
C36A 0.0450(16) 0.0568(16) 0.0529(18) -0.0051(16) 0.0022(16) 0.0064(14)
N41A 0.0448(16) 0.0577(16) 0.0565(17) -0.0044(15) 0.0015(15) 0.0017(13)
N42A 0.0446(16) 0.0571(16) 0.0550(18) -0.0051(16) 0.0016(16) 0.0024(14)
C43A 0.0449(16) 0.0582(16) 0.0548(17) -0.0049(15) 0.0019(15) 0.0042(13)
C44A 0.0450(16) 0.0597(17) 0.0564(19) -0.0049(17) 0.0018(17) 0.0041(15)
C45A 0.0452(16) 0.0596(17) 0.0571(19) -0.0046(17) 0.0016(17) 0.0025(15)
C46A 0.0439(17) 0.0554(17) 0.0576(18) -0.0029(16) 0.0002(16) 0.0003(15)
C51A 0.0343(17) 0.0383(17) 0.0566(17) -0.0018(15) 0.0013(16) 0.0000(15)
C52A 0.0356(18) 0.0420(18) 0.0576(18) -0.0009(16) 0.0002(16) 0.0007(15)
C53A 0.0388(18) 0.0468(18) 0.0580(18) -0.0008(16) -0.0007(17) 0.0003(15)
C54A 0.0412(18) 0.0509(18) 0.0576(18) -0.0025(16) -0.0002(17) 0.0006(15)
S55A 0.0412(12) 0.0356(12) 0.0569(14) -0.0019(10) 0.0027(10) 0.0046(9)
N11B 0.0359(18) 0.0376(17) 0.0598(18) -0.0028(15) 0.0028(16) -0.0026(14)
C12B 0.0360(19) 0.0377(18) 0.060(2) -0.0024(16) 0.0027(17) -0.0031(15)
C13B 0.0364(19) 0.0385(18) 0.061(2) -0.0021(17) 0.0026(17) -0.0037(15)
C14B 0.0366(19) 0.0394(18) 0.061(2) -0.0016(16) 0.0028(17) -0.0036(15)
C15B 0.0364(18) 0.0397(17) 0.0606(19) -0.0016(15) 0.0025(16) -0.0033(14)
C16B 0.0357(16) 0.0385(15) 0.0597(17) -0.0026(13) 0.0027(14) -0.0023(13)
N21B 0.0356(15) 0.0379(15) 0.0576(17) -0.0037(13) 0.0012(14) 0.0006(12)
N22B 0.0348(16) 0.0374(15) 0.0580(17) -0.0039(14) 0.0018(15) 0.0006(13)
C23B 0.0352(16) 0.0385(15) 0.0588(17) -0.0032(13) 0.0021(14) -0.0003(12)
C24B 0.0360(17) 0.0395(16) 0.0589(18) -0.0034(15) 0.0028(16) 0.0009(14)
C25B 0.0364(17) 0.0392(16) 0.0582(18) -0.0036(15) 0.0020(15) 0.0012(14)
C26B 0.0362(17) 0.0380(16) 0.0569(18) -0.0035(15) 0.0005(15) 0.0003(14)
N31B 0.0464(19) 0.0530(18) 0.0568(18) 0.0001(15) 0.0012(17) 0.0103(17)
C32B 0.049(2) 0.0540(19) 0.0584(19) 0.0011(16) 0.0014(18) 0.0109(18)
C33B 0.050(2) 0.0543(19) 0.060(2) 0.0007(17) 0.0014(19) 0.0113(18)
C34B 0.049(2) 0.0541(19) 0.060(2) -0.0004(16) 0.0012(19) 0.0113(18)
C35B 0.0472(19) 0.0536(18) 0.0587(19) -0.0014(16) 0.0013(18) 0.0108(17)
C36B 0.0443(17) 0.0525(16) 0.0564(17) -0.0013(14) 0.0005(16) 0.0093(15)
N41B 0.0382(16) 0.0497(15) 0.0511(16) -0.0033(13) -0.0003(15) 0.0037(14)
N42B 0.0390(17) 0.0499(16) 0.0508(17) -0.0035(14) -0.0006(16) 0.0053(15)
C43B 0.0409(16) 0.0511(15) 0.0529(16) -0.0036(13) 0.0001(15) 0.0069(14)
C44B 0.0401(18) 0.0518(17) 0.0525(17) -0.0049(15) 0.0000(16) 0.0054(16)
C45B 0.0390(18) 0.0516(17) 0.0515(17) -0.0043(14) 0.0003(16) 0.0040(16)
C46B 0.0379(16) 0.0478(16) 0.0522(18) -0.0026(15) -0.0003(16) 0.0014(15)
C51B 0.0364(17) 0.0387(17) 0.0556(19) -0.0035(15) 0.0009(16) -0.0001(15)
C52B 0.0372(17) 0.0400(18) 0.0546(19) -0.0032(16) 0.0014(16) -0.0007(15)
C53B 0.0378(17) 0.0423(18) 0.0538(19) -0.0026(16) 0.0009(16) -0.0012(15)
C54B 0.0375(17) 0.0446(17) 0.0526(19) -0.0022(16) 0.0004(16) 0.0000(15)
S55B 0.0348(11) 0.0342(11) 0.0584(14) -0.0063(10) -0.0042(10) 0.0029(9)
N11C 0.0372(17) 0.0435(19) 0.080(2) -0.0017(16) -0.0029(16) 0.0004(15)
C12C 0.0380(18) 0.044(2) 0.082(2) -0.0019(17) -0.0024(17) 0.0012(16)
C13C 0.0394(19) 0.046(2) 0.084(2) -0.0016(18) -0.0032(18) 0.0029(17)
C14C 0.0399(18) 0.048(2) 0.084(2) -0.0012(18) -0.0044(18) 0.0029(16)
C15C 0.0389(17) 0.047(2) 0.082(2) -0.0011(17) -0.0048(17) 0.0018(15)
C16C 0.0376(16) 0.0447(17) 0.079(2) -0.0008(15) -0.0042(15) -0.0002(13)
N21C 0.0363(14) 0.0437(17) 0.0686(19) -0.0012(14) -0.0046(14) -0.0031(13)
N22C 0.0361(15) 0.0430(18) 0.071(2) -0.0010(15) -0.0046(15) -0.0024(14)
C23C 0.0368(15) 0.0437(17) 0.0740(19) -0.0007(14) -0.0052(14) -0.0019(13)
C24C 0.0377(16) 0.0452(18) 0.073(2) -0.0007(16) -0.0062(16) -0.0032(15)
C25C 0.0375(16) 0.0449(18) 0.071(2) -0.0013(16) -0.0062(15) -0.0035(15)
C26C 0.0361(15) 0.0442(18) 0.067(2) -0.0008(16) -0.0037(16) -0.0019(15)
N31C 0.0450(18) 0.090(2) 0.0481(19) -0.0044(19) 0.0002(15) 0.0041(18)
C32C 0.0460(19) 0.090(3) 0.0481(19) -0.004(2) 0.0003(17) 0.0037(19)
C33C 0.047(2) 0.090(3) 0.048(2) -0.003(2) 0.0005(17) 0.0039(19)
C34C 0.047(2) 0.091(3) 0.0489(19) -0.003(2) -0.0003(16) 0.0049(19)
C35C 0.0460(19) 0.092(2) 0.0493(18) -0.004(2) -0.0010(16) 0.0049(19)
C36C 0.0450(17) 0.093(2) 0.0493(17) -0.0052(18) -0.0007(14) 0.0042(17)
N41C 0.0441(18) 0.101(2) 0.0527(18) -0.009(2) -0.0003(16) -0.0008(18)
N42C 0.0434(18) 0.098(2) 0.0513(18) -0.0078(19) -0.0003(16) 0.0010(18)
C43C 0.0446(17) 0.098(2) 0.0511(17) -0.0071(18) -0.0010(14) 0.0016(17)
C44C 0.0465(18) 0.102(2) 0.0530(19) -0.009(2) -0.0013(16) -0.0008(18)
C45C 0.0462(19) 0.103(3) 0.0538(19) -0.009(2) -0.0009(16) -0.0019(19)
C46C 0.043(2) 0.100(3) 0.053(2) -0.009(2) 0.0003(19) 0.000(2)
C51C 0.0350(17) 0.0451(19) 0.065(2) -0.0001(17) -0.0025(17) -0.0011(15)
C52C 0.0353(18) 0.047(2) 0.065(2) 0.0014(18) -0.0018(18) -0.0007(16)
C53C 0.035(2) 0.048(2) 0.065(3) 0.002(2) -0.001(2) -0.0001(18)
C54C 0.035(2) 0.049(3) 0.065(3) 0.002(2) 0.000(2) 0.000(2)
S55C 0.0343(12) 0.0590(14) 0.0502(14) 0.0034(11) 0.0013(10) 0.0082(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N22A 2.127(6) . ?
Co1 N22B 2.129(7) . ?
Co1 N11C 2.140(7) . ?
Co1 N11A 2.156(6) . ?
Co1 N22C 2.161(7) . ?
Co1 N11B 2.177(6) . ?
Co2 N31A 2.128(7) . ?
Co2 N31B 2.128(7) . ?
Co2 N42B 2.137(7) . ?
Co2 N31C 2.147(7) . ?
Co2 N42C 2.162(7) . ?
Co2 N42A 2.176(7) . ?
N11A C12A 1.324(10) . ?
N11A C16A 1.375(9) . ?
C12A C13A 1.367(11) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.374(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.395(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.353(11) . ?
C15A H15A 0.9500 . ?
C16A C23A 1.464(11) . ?
N21A C25A 1.346(9) . ?
N21A N22A 1.367(8) . ?
N21A C26A 1.474(10) . ?
N22A C23A 1.366(10) . ?
C23A C24A 1.351(10) . ?
C24A C25A 1.361(10) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.485(11) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.360(11) . ?
N31A C36A 1.362(10) . ?
C32A C33A 1.367(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.418(12) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.339(12) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.413(12) . ?
C35A H35A 0.9500 . ?
C36A C43A 1.441(12) . ?
N41A C45A 1.363(11) . ?
N41A N42A 1.375(9) . ?
N41A C46A 1.424(11) . ?
N42A C43A 1.331(11) . ?
C43A C44A 1.440(12) . ?
C44A C45A 1.325(12) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.544(12) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.380(11) . ?
C51A S55A 1.726(8) . ?
C52A C53A 1.378(12) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.391(11) . ?
C53A H53A 0.9500 . ?
C54A S55A 1.699(9) . ?
N11B C12B 1.322(10) . ?
N11B C16B 1.340(10) . ?
C12B C13B 1.363(11) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.392(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.387(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.430(11) . ?
C15B H15B 0.9500 . ?
C16B C23B 1.449(11) . ?
N21B C25B 1.315(10) . ?
N21B N22B 1.359(9) . ?
N21B C26B 1.485(10) . ?
N22B C23B 1.374(10) . ?
C23B C24B 1.422(12) . ?
C24B C25B 1.369(11) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.505(11) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.369(11) . ?
N31B C36B 1.369(11) . ?
C32B C33B 1.371(12) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.368(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.382(12) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.421(12) . ?
C35B H35B 0.9500 . ?
C36B C43B 1.411(12) . ?
N41B N42B 1.356(9) . ?
N41B C45B 1.393(10) . ?
N41B C46B 1.449(10) . ?
N42B C43B 1.350(10) . ?
C43B C44B 1.411(12) . ?
C44B C45B 1.330(11) . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.518(11) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.335(11) . ?
C51B S55B 1.711(8) . ?
C52B C53B 1.408(11) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.364(11) . ?
C53B H53B 0.9500 . ?
C54B S55B 1.703(8) . ?
N11C C16C 1.342(12) . ?
N11C C12C 1.360(11) . ?
C12C C13C 1.403(12) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.324(13) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.426(12) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.382(12) . ?
C15C H15C 0.9500 . ?
C16C C23C 1.458(12) . ?
N21C N22C 1.355(9) . ?
N21C C25C 1.376(11) . ?
N21C C26C 1.441(10) . ?
N22C C23C 1.342(10) . ?
C23C C24C 1.415(12) . ?
C24C C25C 1.410(11) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.515(12) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.328(11) . ?
N31C C36C 1.379(11) . ?
C32C C33C 1.366(13) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.348(13) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.361(13) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.350(12) . ?
C35C H35C 0.9500 . ?
C36C C43C 1.479(13) . ?
N41C C45C 1.343(12) . ?
N41C N42C 1.367(10) . ?
N41C C46C 1.450(11) . ?
N42C C43C 1.324(11) . ?
C43C C44C 1.365(13) . ?
C44C C45C 1.457(13) . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.508(12) 2_655 ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.321(12) . ?
C51C S55C 1.722(8) . ?
C52C C53C 1.422(11) . ?
C52C H52C 0.9500 . ?
C53C C54C 1.327(11) . ?
C53C H53C 0.9500 . ?
C54C C46C 1.508(12) 2_655 ?
C54C S55C 1.735(9) . ?
B11 F13 1.353(12) 2_655 ?
B11 F13 1.353(12) . ?
B11 F12 1.362(11) 2_655 ?
B11 F12 1.362(11) . ?
B21 F22 1.366(11) . ?
B21 F25 1.370(11) . ?
B21 F24 1.382(11) . ?
B21 F23 1.385(11) . ?
B31 F34 1.373(2) 2_655 ?
B31 F34 1.373(2) . ?
B31 F32 1.380(2) . ?
B31 F35 1.384(2) 2_655 ?
B31 F35 1.384(2) . ?
B31 F33 1.385(2) 2_655 ?
B31 F33 1.385(2) . ?
F33 F34 1.153(2) . ?
F33 F35 1.754(6) 2_655 ?
F35 F34 1.153(2) . ?
F35 F33 1.754(6) 2_655 ?
B41X F43X 1.343(18) . ?
B41X F45X 1.349(18) . ?
B41X F42X 1.365(18) . ?
B41X F44X 1.380(18) . ?
B41Y F44Y 1.353(17) . ?
B41Y F42Y 1.361(17) . ?
B41Y F43Y 1.377(17) . ?
B41Y F45Y 1.386(17) . ?
C11S N12S 1.422(11) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
N12S O13S 1.200(9) . ?
N12S O14S 1.249(9) . ?
C21S N22S 1.42(2) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
N22S O23S 1.127(16) . ?
N22S O24S 1.246(18) . ?
C31S N32S 1.48(2) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
N32S O34S 1.107(17) . ?
N32S O33S 1.26(2) . ?

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
_geom_angle_publ_flag
N22A Co1 N22B 92.5(2) . . ?
N22A Co1 N11C 169.1(3) . . ?
N22B Co1 N11C 94.0(3) . . ?
N22A Co1 N11A 76.9(2) . . ?
N22B Co1 N11A 104.4(2) . . ?
N11C Co1 N11A 93.0(3) . . ?
N22A Co1 N22C 98.9(2) . . ?
N22B Co1 N22C 164.9(2) . . ?
N11C Co1 N22C 76.4(3) . . ?
N11A Co1 N22C 88.0(3) . . ?
N22A Co1 N11B 104.0(2) . . ?
N22B Co1 N11B 77.0(3) . . ?
N11C Co1 N11B 86.0(3) . . ?
N11A Co1 N11B 178.3(3) . . ?
N22C Co1 N11B 90.5(3) . . ?
N31A Co2 N31B 176.0(3) . . ?
N31A Co2 N42B 102.4(3) . . ?
N31B Co2 N42B 76.7(3) . . ?
N31A Co2 N31C 87.9(3) . . ?
N31B Co2 N31C 93.1(3) . . ?
N42B Co2 N31C 169.2(3) . . ?
N31A Co2 N42C 91.0(3) . . ?
N31B Co2 N42C 93.1(3) . . ?
N42B Co2 N42C 99.2(3) . . ?
N31C Co2 N42C 77.4(3) . . ?
N31A Co2 N42A 77.3(3) . . ?
N31B Co2 N42A 98.8(3) . . ?
N42B Co2 N42A 94.6(3) . . ?
N31C Co2 N42A 90.5(3) . . ?
N42C Co2 N42A 163.6(3) . . ?
C12A N11A C16A 117.4(7) . . ?
C12A N11A Co1 126.7(5) . . ?
C16A N11A Co1 115.3(5) . . ?
N11A C12A C13A 123.1(7) . . ?
N11A C12A H12A 118.4 . . ?
C13A C12A H12A 118.4 . . ?
C12A C13A C14A 119.7(8) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A C15A 118.1(8) . . ?
C13A C14A H14A 121.0 . . ?
C15A C14A H14A 121.0 . . ?
C16A C15A C14A 119.4(7) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C15A C16A N11A 122.3(7) . . ?
C15A C16A C23A 122.6(7) . . ?
N11A C16A C23A 115.1(6) . . ?
C25A N21A N22A 110.4(6) . . ?
C25A N21A C26A 129.1(6) . . ?
N22A N21A C26A 120.4(6) . . ?
C23A N22A N21A 104.6(6) . . ?
C23A N22A Co1 115.8(5) . . ?
N21A N22A Co1 139.6(5) . . ?
C24A C23A N22A 110.4(7) . . ?
C24A C23A C16A 132.8(7) . . ?
N22A C23A C16A 116.7(6) . . ?
C23A C24A C25A 107.0(7) . . ?
C23A C24A H24A 126.5 . . ?
C25A C24A H24A 126.5 . . ?
N21A C25A C24A 107.5(7) . . ?
N21A C25A H25A 126.3 . . ?
C24A C25A H25A 126.3 . . ?
N21A C26A C51A 111.5(6) . . ?
N21A C26A H26A 109.3 . . ?
C51A C26A H26A 109.3 . . ?
N21A C26A H26B 109.3 . . ?
C51A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C32A N31A C36A 117.3(7) . . ?
C32A N31A Co2 127.3(6) . . ?
C36A N31A Co2 114.8(6) . . ?
N31A C32A C33A 124.9(8) . . ?
N31A C32A H32A 117.6 . . ?
C33A C32A H32A 117.6 . . ?
C32A C33A C34A 116.0(8) . . ?
C32A C33A H33A 122.0 . . ?
C34A C33A H33A 122.0 . . ?
C35A C34A C33A 121.4(8) . . ?
C35A C34A H34A 119.3 . . ?
C33A C34A H34A 119.3 . . ?
C34A C35A C36A 119.2(8) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
N31A C36A C35A 121.2(8) . . ?
N31A C36A C43A 115.2(7) . . ?
C35A C36A C43A 123.6(8) . . ?
C45A N41A N42A 109.5(7) . . ?
C45A N41A C46A 127.1(7) . . ?
N42A N41A C46A 123.2(7) . . ?
C43A N42A N41A 106.1(7) . . ?
C43A N42A Co2 111.8(6) . . ?
N41A N42A Co2 140.8(5) . . ?
N42A C43A C44A 109.6(8) . . ?
N42A C43A C36A 120.1(8) . . ?
C44A C43A C36A 130.3(8) . . ?
C45A C44A C43A 105.3(8) . . ?
C45A C44A H44A 127.3 . . ?
C43A C44A H44A 127.3 . . ?
C44A C45A N41A 109.5(8) . . ?
C44A C45A H45A 125.3 . . ?
N41A C45A H45A 125.3 . . ?
N41A C46A C54A 112.5(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 129.1(7) . . ?
C52A C51A S55A 109.8(6) . . ?
C26A C51A S55A 121.1(6) . . ?
C53A C52A C51A 114.1(8) . . ?
C53A C52A H52A 122.9 . . ?
C51A C52A H52A 122.9 . . ?
C52A C53A C54A 112.4(8) . . ?
C52A C53A H53A 123.8 . . ?
C54A C53A H53A 123.8 . . ?
C53A C54A C46A 126.3(8) . . ?
C53A C54A S55A 111.1(7) . . ?
C46A C54A S55A 122.2(6) . . ?
C54A S55A C51A 92.5(4) . . ?
C12B N11B C16B 118.1(7) . . ?
C12B N11B Co1 127.1(6) . . ?
C16B N11B Co1 113.9(5) . . ?
N11B C12B C13B 123.9(8) . . ?
N11B C12B H12B 118.1 . . ?
C13B C12B H12B 118.1 . . ?
C12B C13B C14B 118.6(8) . . ?
C12B C13B H13B 120.7 . . ?
C14B C13B H13B 120.7 . . ?
C15B C14B C13B 120.3(8) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 115.8(8) . . ?
C14B C15B H15B 122.1 . . ?
C16B C15B H15B 122.1 . . ?
N11B C16B C15B 123.2(7) . . ?
N11B C16B C23B 117.1(7) . . ?
C15B C16B C23B 119.7(8) . . ?
C25B N21B N22B 112.7(6) . . ?
C25B N21B C26B 128.5(7) . . ?
N22B N21B C26B 118.7(6) . . ?
N21B N22B C23B 103.7(6) . . ?
N21B N22B Co1 141.8(5) . . ?
C23B N22B Co1 114.5(5) . . ?
N22B C23B C24B 110.4(7) . . ?
N22B C23B C16B 116.8(7) . . ?
C24B C23B C16B 132.8(8) . . ?
C25B C24B C23B 103.7(7) . . ?
C25B C24B H24B 128.1 . . ?
C23B C24B H24B 128.1 . . ?
N21B C25B C24B 109.5(8) . . ?
N21B C25B H25B 125.3 . . ?
C24B C25B H25B 125.3 . . ?
N21B C26B C51B 112.3(7) . . ?
N21B C26B H26C 109.1 . . ?
C51B C26B H26C 109.1 . . ?
N21B C26B H26D 109.1 . . ?
C51B C26B H26D 109.1 . . ?
H26C C26B H26D 107.9 . . ?
C32B N31B C36B 119.0(7) . . ?
C32B N31B Co2 126.0(6) . . ?
C36B N31B Co2 115.0(6) . . ?
N31B C32B C33B 121.5(9) . . ?
N31B C32B H32B 119.2 . . ?
C33B C32B H32B 119.2 . . ?
C34B C33B C32B 119.7(9) . . ?
C34B C33B H33B 120.1 . . ?
C32B C33B H33B 120.1 . . ?
C33B C34B C35B 121.1(8) . . ?
C33B C34B H34B 119.4 . . ?
C35B C34B H34B 119.4 . . ?
C34B C35B C36B 117.6(8) . . ?
C34B C35B H35B 121.2 . . ?
C36B C35B H35B 121.2 . . ?
N31B C36B C43B 115.8(8) . . ?
N31B C36B C35B 120.9(8) . . ?
C43B C36B C35B 123.3(8) . . ?
N42B N41B C45B 110.6(6) . . ?
N42B N41B C46B 123.4(7) . . ?
C45B N41B C46B 126.0(7) . . ?
C43B N42B N41B 105.9(7) . . ?
C43B N42B Co2 114.0(6) . . ?
N41B N42B Co2 140.0(5) . . ?
N42B C43B C36B 118.2(8) . . ?
N42B C43B C44B 109.0(8) . . ?
C36B C43B C44B 132.8(8) . . ?
C45B C44B C43B 107.9(8) . . ?
C45B C44B H44B 126.0 . . ?
C43B C44B H44B 126.0 . . ?
C44B C45B N41B 106.5(8) . . ?
C44B C45B H45B 126.8 . . ?
N41B C45B H45B 126.8 . . ?
N41B C46B C54B 112.7(6) . . ?
N41B C46B H46C 109.1 . . ?
C54B C46B H46C 109.1 . . ?
N41B C46B H46D 109.1 . . ?
C54B C46B H46D 109.1 . . ?
H46C C46B H46D 107.8 . . ?
C52B C51B C26B 127.5(7) . . ?
C52B C51B S55B 111.9(6) . . ?
C26B C51B S55B 120.6(6) . . ?
C51B C52B C53B 113.5(7) . . ?
C51B C52B H52B 123.3 . . ?
C53B C52B H52B 123.3 . . ?
C54B C53B C52B 111.4(7) . . ?
C54B C53B H53B 124.3 . . ?
C52B C53B H53B 124.3 . . ?
C53B C54B C46B 125.9(7) . . ?
C53B C54B S55B 112.0(6) . . ?
C46B C54B S55B 121.7(6) . . ?
C54B S55B C51B 91.2(4) . . ?
C16C N11C C12C 118.2(7) . . ?
C16C N11C Co1 116.2(6) . . ?
C12C N11C Co1 125.6(6) . . ?
N11C C12C C13C 120.5(9) . . ?
N11C C12C H12C 119.8 . . ?
C13C C12C H12C 119.8 . . ?
C14C C13C C12C 120.4(9) . . ?
C14C C13C H13C 119.8 . . ?
C12C C13C H13C 119.8 . . ?
C13C C14C C15C 120.9(8) . . ?
C13C C14C H14C 119.5 . . ?
C15C C14C H14C 119.5 . . ?
C16C C15C C14C 115.5(9) . . ?
C16C C15C H15C 122.2 . . ?
C14C C15C H15C 122.2 . . ?
N11C C16C C15C 124.5(8) . . ?
N11C C16C C23C 114.4(7) . . ?
C15C C16C C23C 121.1(9) . . ?
N22C N21C C25C 111.2(7) . . ?
N22C N21C C26C 121.2(7) . . ?
C25C N21C C26C 126.0(7) . . ?
C23C N22C N21C 106.4(7) . . ?
C23C N22C Co1 112.5(6) . . ?
N21C N22C Co1 138.7(5) . . ?
N22C C23C C24C 111.2(7) . . ?
N22C C23C C16C 118.4(8) . . ?
C24C C23C C16C 130.1(8) . . ?
C25C C24C C23C 104.4(7) . . ?
C25C C24C H24C 127.8 . . ?
C23C C24C H24C 127.8 . . ?
N21C C25C C24C 106.8(8) . . ?
N21C C25C H25C 126.6 . . ?
C24C C25C H25C 126.6 . . ?
N21C C26C C51C 109.5(7) . . ?
N21C C26C H26E 109.8 . . ?
C51C C26C H26E 109.8 . . ?
N21C C26C H26F 109.8 . . ?
C51C C26C H26F 109.8 . . ?
H26E C26C H26F 108.2 . . ?
C32C N31C C36C 116.3(8) . . ?
C32C N31C Co2 128.0(6) . . ?
C36C N31C Co2 115.7(6) . . ?
N31C C32C C33C 123.2(9) . . ?
N31C C32C H32C 118.4 . . ?
C33C C32C H32C 118.4 . . ?
C34C C33C C32C 119.6(9) . . ?
C34C C33C H33C 120.2 . . ?
C32C C33C H33C 120.2 . . ?
C33C C34C C35C 118.7(9) . . ?
C33C C34C H34C 120.6 . . ?
C35C C34C H34C 120.6 . . ?
C36C C35C C34C 120.2(9) . . ?
C36C C35C H35C 119.9 . . ?
C34C C35C H35C 119.9 . . ?
C35C C36C N31C 121.8(9) . . ?
C35C C36C C43C 125.2(9) . . ?
N31C C36C C43C 113.0(8) . . ?
C45C N41C N42C 112.2(8) . . ?
C45C N41C C46C 122.3(8) . . ?
N42C N41C C46C 124.8(7) . . ?
C43C N42C N41C 106.6(7) . . ?
C43C N42C Co2 113.0(6) . . ?
N41C N42C Co2 139.8(6) . . ?
N42C C43C C44C 110.9(8) . . ?
N42C C43C C36C 120.5(8) . . ?
C44C C43C C36C 128.6(9) . . ?
C43C C44C C45C 106.0(9) . . ?
C43C C44C H44C 127.0 . . ?
C45C C44C H44C 127.0 . . ?
N41C C45C C44C 103.7(8) . . ?
N41C C45C H45C 128.2 . . ?
C44C C45C H45C 128.2 . . ?
N41C C46C C54C 111.7(8) . 2_655 ?
N41C C46C H46E 109.3 . . ?
C54C C46C H46E 109.3 2_655 . ?
N41C C46C H46F 109.3 . . ?
C54C C46C H46F 109.3 2_655 . ?
H46E C46C H46F 107.9 . . ?
C52C C51C C26C 127.9(7) . . ?
C52C C51C S55C 111.3(7) . . ?
C26C C51C S55C 120.7(6) . . ?
C51C C52C C53C 113.0(8) . . ?
C51C C52C H52C 123.5 . . ?
C53C C52C H52C 123.5 . . ?
C54C C53C C52C 113.9(8) . . ?
C54C C53C H53C 123.0 . . ?
C52C C53C H53C 123.0 . . ?
C53C C54C C46C 127.8(8) . 2_655 ?
C53C C54C S55C 110.2(6) . . ?
C46C C54C S55C 121.9(6) 2_655 . ?
C51C S55C C54C 91.5(4) . . ?
F13 B11 F13 105.8(16) 2_655 . ?
F13 B11 F12 108.5(5) 2_655 2_655 ?
F13 B11 F12 107.5(5) . 2_655 ?
F13 B11 F12 107.5(5) 2_655 . ?
F13 B11 F12 108.5(5) . . ?
F12 B11 F12 118.4(18) 2_655 . ?
F22 B21 F25 111.1(9) . . ?
F22 B21 F24 109.9(8) . . ?
F25 B21 F24 109.2(8) . . ?
F22 B21 F23 108.6(8) . . ?
F25 B21 F23 108.2(8) . . ?
F24 B21 F23 109.7(8) . . ?
F34 B31 F34 160.3(4) 2_655 . ?
F34 B31 F32 99.84(19) 2_655 . ?
F34 B31 F32 99.84(19) . . ?
F34 B31 F35 49.43(11) 2_655 2_655 ?
F34 B31 F35 126.71(17) . 2_655 ?
F32 B31 F35 98.87(18) . 2_655 ?
F34 B31 F35 126.71(17) 2_655 . ?
F34 B31 F35 49.43(11) . . ?
F32 B31 F35 98.86(18) . . ?
F35 B31 F35 162.3(4) 2_655 . ?
F34 B31 F33 49.41(11) 2_655 2_655 ?
F34 B31 F33 126.77(17) . 2_655 ?
F32 B31 F33 98.77(18) . 2_655 ?
F35 B31 F33 98.63(18) 2_655 2_655 ?
F35 B31 F33 78.6(2) . 2_655 ?
F34 B31 F33 126.77(17) 2_655 . ?
F34 B31 F33 49.41(11) . . ?
F32 B31 F33 98.77(18) . . ?
F35 B31 F33 78.6(2) 2_655 . ?
F35 B31 F33 98.63(18) . . ?
F33 B31 F33 162.5(4) 2_655 . ?
F34 F33 B31 64.76(11) . . ?
F34 F33 F35 114.3(2) . 2_655 ?
B31 F33 F35 50.65(13) . 2_655 ?
F34 F35 B31 64.80(11) . . ?
F34 F35 F33 114.4(2) . 2_655 ?
B31 F35 F33 50.71(13) . 2_655 ?
F35 F34 F33 131.2(3) . . ?
F35 F34 B31 65.77(16) . . ?
F33 F34 B31 65.83(16) . . ?
F43X B41X F45X 110.8(14) . . ?
F43X B41X F42X 109.3(14) . . ?
F45X B41X F42X 110.8(15) . . ?
F43X B41X F44X 109.3(14) . . ?
F45X B41X F44X 108.2(14) . . ?
F42X B41X F44X 108.4(14) . . ?
F44Y B41Y F42Y 112.2(14) . . ?
F44Y B41Y F43Y 110.2(14) . . ?
F42Y B41Y F43Y 108.2(13) . . ?
F44Y B41Y F45Y 108.3(13) . . ?
F42Y B41Y F45Y 108.6(14) . . ?
F43Y B41Y F45Y 109.5(13) . . ?
N12S C11S H11A 109.5 . . ?
N12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O13S N12S O14S 124.5(8) . . ?
O13S N12S C11S 120.5(8) . . ?
O14S N12S C11S 114.9(8) . . ?
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 126.8(16) . . ?
O23S N22S C21S 119.6(16) . . ?
O24S N22S C21S 113.6(15) . . ?
N32S C31S H31A 109.5 . . ?
N32S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
N32S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
O34S N32S O33S 119.9(18) . . ?
O34S N32S C31S 122.1(17) . . ?
O33S N32S C31S 117.9(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22A Co1 N11A C12A 174.4(7) . . . . ?
N22B Co1 N11A C12A -96.3(7) . . . . ?
N11C Co1 N11A C12A -1.5(7) . . . . ?
N22C Co1 N11A C12A 74.8(7) . . . . ?
N11B Co1 N11A C12A 51(9) . . . . ?
N22A Co1 N11A C16A 3.6(5) . . . . ?
N22B Co1 N11A C16A 92.9(6) . . . . ?
N11C Co1 N11A C16A -172.3(6) . . . . ?
N22C Co1 N11A C16A -96.0(6) . . . . ?
N11B Co1 N11A C16A -120(8) . . . . ?
C16A N11A C12A C13A -0.6(12) . . . . ?
Co1 N11A C12A C13A -171.2(6) . . . . ?
N11A C12A C13A C14A 0.0(13) . . . . ?
C12A C13A C14A C15A -0.3(12) . . . . ?
C13A C14A C15A C16A 1.2(12) . . . . ?
C14A C15A C16A N11A -1.9(12) . . . . ?
C14A C15A C16A C23A 176.6(8) . . . . ?
C12A N11A C16A C15A 1.5(12) . . . . ?
Co1 N11A C16A C15A 173.2(6) . . . . ?
C12A N11A C16A C23A -177.0(7) . . . . ?
Co1 N11A C16A C23A -5.3(9) . . . . ?
C25A N21A N22A C23A -2.6(8) . . . . ?
C26A N21A N22A C23A -178.7(7) . . . . ?
C25A N21A N22A Co1 177.2(6) . . . . ?
C26A N21A N22A Co1 1.1(11) . . . . ?
N22B Co1 N22A C23A -105.4(6) . . . . ?
N11C Co1 N22A C23A 21.2(17) . . . . ?
N11A Co1 N22A C23A -1.2(5) . . . . ?
N22C Co1 N22A C23A 84.6(6) . . . . ?
N11B Co1 N22A C23A 177.3(5) . . . . ?
N22B Co1 N22A N21A 74.8(8) . . . . ?
N11C Co1 N22A N21A -158.5(12) . . . . ?
N11A Co1 N22A N21A 179.0(8) . . . . ?
N22C Co1 N22A N21A -95.2(8) . . . . ?
N11B Co1 N22A N21A -2.4(8) . . . . ?
N21A N22A C23A C24A 0.9(9) . . . . ?
Co1 N22A C23A C24A -178.9(5) . . . . ?
N21A N22A C23A C16A 178.7(7) . . . . ?
Co1 N22A C23A C16A -1.2(9) . . . . ?
C15A C16A C23A C24A 2.9(15) . . . . ?
N11A C16A C23A C24A -178.6(8) . . . . ?
C15A C16A C23A N22A -174.2(7) . . . . ?
N11A C16A C23A N22A 4.3(11) . . . . ?
N22A C23A C24A C25A 1.0(9) . . . . ?
C16A C23A C24A C25A -176.2(9) . . . . ?
N22A N21A C25A C24A 3.3(9) . . . . ?
C26A N21A C25A C24A 178.9(7) . . . . ?
C23A C24A C25A N21A -2.6(9) . . . . ?
C25A N21A C26A C51A 60.4(10) . . . . ?
N22A N21A C26A C51A -124.4(7) . . . . ?
N31B Co2 N31A C32A -168(4) . . . . ?
N42B Co2 N31A C32A -89.6(7) . . . . ?
N31C Co2 N31A C32A 87.4(7) . . . . ?
N42C Co2 N31A C32A 10.0(7) . . . . ?
N42A Co2 N31A C32A 178.4(8) . . . . ?
N31B Co2 N31A C36A 22(4) . . . . ?
N42B Co2 N31A C36A 100.0(6) . . . . ?
N31C Co2 N31A C36A -82.9(6) . . . . ?
N42C Co2 N31A C36A -160.3(6) . . . . ?
N42A Co2 N31A C36A 8.0(6) . . . . ?
C36A N31A C32A C33A -0.1(13) . . . . ?
Co2 N31A C32A C33A -170.2(7) . . . . ?
N31A C32A C33A C34A -1.6(13) . . . . ?
C32A C33A C34A C35A 3.6(13) . . . . ?
C33A C34A C35A C36A -3.7(13) . . . . ?
C32A N31A C36A C35A 0.0(12) . . . . ?
Co2 N31A C36A C35A 171.4(7) . . . . ?
C32A N31A C36A C43A -178.9(8) . . . . ?
Co2 N31A C36A C43A -7.5(10) . . . . ?
C34A C35A C36A N31A 1.9(13) . . . . ?
C34A C35A C36A C43A -179.3(9) . . . . ?
C45A N41A N42A C43A 3.5(9) . . . . ?
C46A N41A N42A C43A 178.6(8) . . . . ?
C45A N41A N42A Co2 168.4(7) . . . . ?
C46A N41A N42A Co2 -16.5(13) . . . . ?
N31A Co2 N42A C43A -7.3(6) . . . . ?
N31B Co2 N42A C43A 173.6(6) . . . . ?
N42B Co2 N42A C43A -109.1(6) . . . . ?
N31C Co2 N42A C43A 80.4(6) . . . . ?
N42C Co2 N42A C43A 38.1(14) . . . . ?
N31A Co2 N42A N41A -171.7(9) . . . . ?
N31B Co2 N42A N41A 9.3(9) . . . . ?
N42B Co2 N42A N41A 86.6(9) . . . . ?
N31C Co2 N42A N41A -84.0(9) . . . . ?
N42C Co2 N42A N41A -126.3(11) . . . . ?
N41A N42A C43A C44A -2.5(10) . . . . ?
Co2 N42A C43A C44A -172.3(6) . . . . ?
N41A N42A C43A C36A 175.8(8) . . . . ?
Co2 N42A C43A C36A 6.0(10) . . . . ?
N31A C36A C43A N42A 0.8(13) . . . . ?
C35A C36A C43A N42A -178.1(8) . . . . ?
N31A C36A C43A C44A 178.7(9) . . . . ?
C35A C36A C43A C44A -0.2(15) . . . . ?
N42A C43A C44A C45A 0.6(10) . . . . ?
C36A C43A C44A C45A -177.4(10) . . . . ?
C43A C44A C45A N41A 1.6(10) . . . . ?
N42A N41A C45A C44A -3.2(10) . . . . ?
C46A N41A C45A C44A -178.1(8) . . . . ?
C45A N41A C46A C54A 85.7(10) . . . . ?
N42A N41A C46A C54A -88.6(9) . . . . ?
N21A C26A C51A C52A -104.5(9) . . . . ?
N21A C26A C51A S55A 75.9(8) . . . . ?
C26A C51A C52A C53A -179.3(8) . . . . ?
S55A C51A C52A C53A 0.4(9) . . . . ?
C51A C52A C53A C54A -0.9(10) . . . . ?
C52A C53A C54A C46A 174.3(8) . . . . ?
C52A C53A C54A S55A 1.0(9) . . . . ?
N41A C46A C54A C53A 156.0(8) . . . . ?
N41A C46A C54A S55A -31.4(10) . . . . ?
C53A C54A S55A C51A -0.7(7) . . . . ?
C46A C54A S55A C51A -174.3(7) . . . . ?
C52A C51A S55A C54A 0.2(6) . . . . ?
C26A C51A S55A C54A 179.9(7) . . . . ?
N22A Co1 N11B C12B -94.4(7) . . . . ?
N22B Co1 N11B C12B 176.2(7) . . . . ?
N11C Co1 N11B C12B 81.2(7) . . . . ?
N11A Co1 N11B C12B 29(9) . . . . ?
N22C Co1 N11B C12B 4.9(7) . . . . ?
N22A Co1 N11B C16B 97.0(6) . . . . ?
N22B Co1 N11B C16B 7.6(5) . . . . ?
N11C Co1 N11B C16B -87.4(6) . . . . ?
N11A Co1 N11B C16B -140(8) . . . . ?
N22C Co1 N11B C16B -163.7(6) . . . . ?
C16B N11B C12B C13B 1.3(12) . . . . ?
Co1 N11B C12B C13B -166.9(6) . . . . ?
N11B C12B C13B C14B -0.8(12) . . . . ?
C12B C13B C14B C15B -0.1(12) . . . . ?
C13B C14B C15B C16B 0.4(11) . . . . ?
C12B N11B C16B C15B -0.9(12) . . . . ?
Co1 N11B C16B C15B 168.8(6) . . . . ?
C12B N11B C16B C23B -178.4(7) . . . . ?
Co1 N11B C16B C23B -8.7(9) . . . . ?
C14B C15B C16B N11B 0.0(12) . . . . ?
C14B C15B C16B C23B 177.5(7) . . . . ?
C25B N21B N22B C23B -1.4(8) . . . . ?
C26B N21B N22B C23B -178.2(6) . . . . ?
C25B N21B N22B Co1 176.2(6) . . . . ?
C26B N21B N22B Co1 -0.6(11) . . . . ?
N22A Co1 N22B N21B 73.4(8) . . . . ?
N11C Co1 N22B N21B -97.9(8) . . . . ?
N11A Co1 N22B N21B -3.8(8) . . . . ?
N22C Co1 N22B N21B -147.6(9) . . . . ?
N11B Co1 N22B N21B 177.2(8) . . . . ?
N22A Co1 N22B C23B -109.2(5) . . . . ?
N11C Co1 N22B C23B 79.6(5) . . . . ?
N11A Co1 N22B C23B 173.7(5) . . . . ?
N22C Co1 N22B C23B 29.9(12) . . . . ?
N11B Co1 N22B C23B -5.4(5) . . . . ?
N21B N22B C23B C24B 1.0(8) . . . . ?
Co1 N22B C23B C24B -177.4(5) . . . . ?
N21B N22B C23B C16B -178.9(7) . . . . ?
Co1 N22B C23B C16B 2.7(9) . . . . ?
N11B C16B C23B N22B 4.1(11) . . . . ?
C15B C16B C23B N22B -173.5(7) . . . . ?
N11B C16B C23B C24B -175.7(8) . . . . ?
C15B C16B C23B C24B 6.7(13) . . . . ?
N22B C23B C24B C25B -0.3(9) . . . . ?
C16B C23B C24B C25B 179.6(8) . . . . ?
N22B N21B C25B C24B 1.3(9) . . . . ?
C26B N21B C25B C24B 177.7(7) . . . . ?
C23B C24B C25B N21B -0.5(9) . . . . ?
C25B N21B C26B C51B 60.9(10) . . . . ?
N22B N21B C26B C51B -122.8(7) . . . . ?
N31A Co2 N31B C32B -104(4) . . . . ?
N42B Co2 N31B C32B 176.7(7) . . . . ?
N31C Co2 N31B C32B 0.4(7) . . . . ?
N42C Co2 N31B C32B 77.9(7) . . . . ?
N42A Co2 N31B C32B -90.6(7) . . . . ?
N31A Co2 N31B C36B 77(4) . . . . ?
N42B Co2 N31B C36B -2.0(6) . . . . ?
N31C Co2 N31B C36B -178.3(6) . . . . ?
N42C Co2 N31B C36B -100.7(6) . . . . ?
N42A Co2 N31B C36B 90.7(6) . . . . ?
C36B N31B C32B C33B -1.7(13) . . . . ?
Co2 N31B C32B C33B 179.7(6) . . . . ?
N31B C32B C33B C34B 2.5(13) . . . . ?
C32B C33B C34B C35B -2.5(13) . . . . ?
C33B C34B C35B C36B 1.6(13) . . . . ?
C32B N31B C36B C43B -179.1(8) . . . . ?
Co2 N31B C36B C43B -0.4(10) . . . . ?
C32B N31B C36B C35B 0.8(12) . . . . ?
Co2 N31B C36B C35B 179.6(6) . . . . ?
C34B C35B C36B N31B -0.8(12) . . . . ?
C34B C35B C36B C43B 179.2(8) . . . . ?
C45B N41B N42B C43B 1.0(9) . . . . ?
C46B N41B N42B C43B -176.9(7) . . . . ?
C45B N41B N42B Co2 -174.0(6) . . . . ?
C46B N41B N42B Co2 8.1(12) . . . . ?
N31A Co2 N42B C43B -171.8(6) . . . . ?
N31B Co2 N42B C43B 4.1(6) . . . . ?
N31C Co2 N42B C43B 24.4(18) . . . . ?
N42C Co2 N42B C43B 95.1(6) . . . . ?
N42A Co2 N42B C43B -93.8(6) . . . . ?
N31A Co2 N42B N41B 2.9(8) . . . . ?
N31B Co2 N42B N41B 178.9(8) . . . . ?
N31C Co2 N42B N41B -160.9(13) . . . . ?
N42C Co2 N42B N41B -90.1(8) . . . . ?
N42A Co2 N42B N41B 80.9(8) . . . . ?
N41B N42B C43B C36B 177.7(7) . . . . ?
Co2 N42B C43B C36B -5.9(10) . . . . ?
N41B N42B C43B C44B -2.8(9) . . . . ?
Co2 N42B C43B C44B 173.6(5) . . . . ?
N31B C36B C43B N42B 4.2(12) . . . . ?
C35B C36B C43B N42B -175.7(8) . . . . ?
N31B C36B C43B C44B -175.1(8) . . . . ?
C35B C36B C43B C44B 4.9(15) . . . . ?
N42B C43B C44B C45B 3.7(9) . . . . ?
C36B C43B C44B C45B -176.9(9) . . . . ?
C43B C44B C45B N41B -3.0(9) . . . . ?
N42B N41B C45B C44B 1.3(9) . . . . ?
C46B N41B C45B C44B 179.2(7) . . . . ?
N42B N41B C46B C54B -90.3(9) . . . . ?
C45B N41B C46B C54B 92.0(9) . . . . ?
N21B C26B C51B C52B -109.1(9) . . . . ?
N21B C26B C51B S55B 74.5(9) . . . . ?
C26B C51B C52B C53B -177.3(8) . . . . ?
S55B C51B C52B C53B -0.6(9) . . . . ?
C51B C52B C53B C54B 0.1(11) . . . . ?
C52B C53B C54B C46B 173.6(8) . . . . ?
C52B C53B C54B S55B 0.5(9) . . . . ?
N41B C46B C54B C53B 147.2(8) . . . . ?
N41B C46B C54B S55B -40.3(10) . . . . ?
C53B C54B S55B C51B -0.7(7) . . . . ?
C46B C54B S55B C51B -174.2(7) . . . . ?
C52B C51B S55B C54B 0.7(7) . . . . ?
C26B C51B S55B C54B 177.6(7) . . . . ?
N22A Co1 N11C C16C 72.4(16) . . . . ?
N22B Co1 N11C C16C -161.0(6) . . . . ?
N11A Co1 N11C C16C 94.3(6) . . . . ?
N22C Co1 N11C C16C 7.2(6) . . . . ?
N11B Co1 N11C C16C -84.3(6) . . . . ?
N22A Co1 N11C C12C -108.3(15) . . . . ?
N22B Co1 N11C C12C 18.3(7) . . . . ?
N11A Co1 N11C C12C -86.4(7) . . . . ?
N22C Co1 N11C C12C -173.5(7) . . . . ?
N11B Co1 N11C C12C 94.9(7) . . . . ?
C16C N11C C12C C13C -1.3(12) . . . . ?
Co1 N11C C12C C13C 179.4(6) . . . . ?
N11C C12C C13C C14C 0.9(13) . . . . ?
C12C C13C C14C C15C -0.3(14) . . . . ?
C13C C14C C15C C16C 0.2(13) . . . . ?
C12C N11C C16C C15C 1.3(13) . . . . ?
Co1 N11C C16C C15C -179.4(7) . . . . ?
C12C N11C C16C C23C 179.4(7) . . . . ?
Co1 N11C C16C C23C -1.2(10) . . . . ?
C14C C15C C16C N11C -0.8(13) . . . . ?
C14C C15C C16C C23C -178.7(8) . . . . ?
C25C N21C N22C C23C 2.6(9) . . . . ?
C26C N21C N22C C23C 169.3(7) . . . . ?
C25C N21C N22C Co1 162.8(6) . . . . ?
C26C N21C N22C Co1 -30.5(12) . . . . ?
N22A Co1 N22C C23C 177.8(6) . . . . ?
N22B Co1 N22C C23C 39.3(13) . . . . ?
N11C Co1 N22C C23C -12.2(6) . . . . ?
N11A Co1 N22C C23C -105.8(6) . . . . ?
N11B Co1 N22C C23C 73.5(6) . . . . ?
N22A Co1 N22C N21C 18.4(8) . . . . ?
N22B Co1 N22C N21C -120.1(10) . . . . ?
N11C Co1 N22C N21C -171.6(8) . . . . ?
N11A Co1 N22C N21C 94.9(8) . . . . ?
N11B Co1 N22C N21C -85.8(8) . . . . ?
N21C N22C C23C C24C -3.1(10) . . . . ?
Co1 N22C C23C C24C -169.1(6) . . . . ?
N21C N22C C23C C16C -177.9(7) . . . . ?
Co1 N22C C23C C16C 16.1(10) . . . . ?
N11C C16C C23C N22C -10.3(12) . . . . ?
C15C C16C C23C N22C 167.9(8) . . . . ?
N11C C16C C23C C24C 176.1(9) . . . . ?
C15C C16C C23C C24C -5.7(15) . . . . ?
N22C C23C C24C C25C 2.5(10) . . . . ?
C16C C23C C24C C25C 176.5(9) . . . . ?
N22C N21C C25C C24C -1.1(9) . . . . ?
C26C N21C C25C C24C -167.0(7) . . . . ?
C23C C24C C25C N21C -0.8(9) . . . . ?
N22C N21C C26C C51C -79.5(9) . . . . ?
C25C N21C C26C C51C 85.2(10) . . . . ?
N31A Co2 N31C C32C 89.7(8) . . . . ?
N31B Co2 N31C C32C -86.4(8) . . . . ?
N42B Co2 N31C C32C -106.1(15) . . . . ?
N42C Co2 N31C C32C -178.8(9) . . . . ?
N42A Co2 N31C C32C 12.4(8) . . . . ?
N31A Co2 N31C C36C -87.7(7) . . . . ?
N31B Co2 N31C C36C 96.2(7) . . . . ?
N42B Co2 N31C C36C 76.4(17) . . . . ?
N42C Co2 N31C C36C 3.7(7) . . . . ?
N42A Co2 N31C C36C -165.0(7) . . . . ?
C36C N31C C32C C33C -2.0(15) . . . . ?
Co2 N31C C32C C33C -179.4(7) . . . . ?
N31C C32C C33C C34C 4.9(16) . . . . ?
C32C C33C C34C C35C -4.7(15) . . . . ?
C33C C34C C35C C36C 2.0(15) . . . . ?
C34C C35C C36C N31C 0.9(16) . . . . ?
C34C C35C C36C C43C 179.4(10) . . . . ?
C32C N31C C36C C35C -0.9(15) . . . . ?
Co2 N31C C36C C35C 176.9(8) . . . . ?
C32C N31C C36C C43C -179.5(9) . . . . ?
Co2 N31C C36C C43C -1.8(11) . . . . ?
C45C N41C N42C C43C -3.6(12) . . . . ?
C46C N41C N42C C43C -174.3(9) . . . . ?
C45C N41C N42C Co2 166.5(8) . . . . ?
C46C N41C N42C Co2 -4.2(16) . . . . ?
N31A Co2 N42C C43C 82.4(7) . . . . ?
N31B Co2 N42C C43C -97.7(7) . . . . ?
N42B Co2 N42C C43C -174.8(7) . . . . ?
N31C Co2 N42C C43C -5.2(7) . . . . ?
N42A Co2 N42C C43C 38.4(15) . . . . ?
N31A Co2 N42C N41C -87.2(10) . . . . ?
N31B Co2 N42C N41C 92.6(10) . . . . ?
N42B Co2 N42C N41C 15.6(10) . . . . ?
N31C Co2 N42C N41C -174.8(10) . . . . ?
N42A Co2 N42C N41C -131.3(11) . . . . ?
N41C N42C C43C C44C -2.1(12) . . . . ?
Co2 N42C C43C C44C -175.1(7) . . . . ?
N41C N42C C43C C36C 179.3(9) . . . . ?
Co2 N42C C43C C36C 6.2(12) . . . . ?
C35C C36C C43C N42C 178.3(10) . . . . ?
N31C C36C C43C N42C -3.1(14) . . . . ?
C35C C36C C43C C44C -0.1(18) . . . . ?
N31C C36C C43C C44C 178.5(10) . . . . ?
N42C C43C C44C C45C 6.4(12) . . . . ?
C36C C43C C44C C45C -175.1(10) . . . . ?
N42C N41C C45C C44C 7.2(11) . . . . ?
C46C N41C C45C C44C 178.2(8) . . . . ?
C43C C44C C45C N41C -8.1(12) . . . . ?
C45C N41C C46C C54C 72.2(12) . . . 2_655 ?
N42C N41C C46C C54C -118.0(9) . . . 2_655 ?
N21C C26C C51C C52C -3.5(13) . . . . ?
N21C C26C C51C S55C 179.2(6) . . . . ?
C26C C51C C52C C53C 179.3(8) . . . . ?
S55C C51C C52C C53C -3.2(10) . . . . ?
C51C C52C C53C C54C 2.3(12) . . . . ?
C52C C53C C54C C46C -178.1(9) . . . 2_655 ?
C52C C53C C54C S55C -0.3(10) . . . . ?
C52C C51C S55C C54C 2.6(8) . . . . ?
C26C C51C S55C C54C -179.7(7) . . . . ?
C53C C54C S55C C51C -1.3(7) . . . . ?
C46C C54C S55C C51C 176.7(8) 2_655 . . . ?
F34 B31 F33 F34 -155.2(5) 2_655 . . . ?
F32 B31 F33 F34 95.5(2) . . . . ?
F35 B31 F33 F34 -167.2(3) 2_655 . . . ?
F35 B31 F33 F34 -5.0(3) . . . . ?
F33 B31 F33 F34 -84.5(2) 2_655 . . . ?
F34 B31 F33 F35 12.0(3) 2_655 . . 2_655 ?
F34 B31 F33 F35 167.2(3) . . . 2_655 ?
F32 B31 F33 F35 -97.36(17) . . . 2_655 ?
F35 B31 F33 F35 162.2(4) . . . 2_655 ?
F33 B31 F33 F35 82.64(17) 2_655 . . 2_655 ?
F34 B31 F35 F34 155.2(5) 2_655 . . . ?
F32 B31 F35 F34 -95.4(2) . . . . ?
F35 B31 F35 F34 84.6(3) 2_655 . . . ?
F33 B31 F35 F34 167.4(3) 2_655 . . . ?
F33 B31 F35 F34 5.0(3) . . . . ?
F34 B31 F35 F33 -12.2(3) 2_655 . . 2_655 ?
F34 B31 F35 F33 -167.4(3) . . . 2_655 ?
F32 B31 F35 F33 97.24(17) . . . 2_655 ?
F35 B31 F35 F33 -82.76(17) 2_655 . . 2_655 ?
F33 B31 F35 F33 -162.4(4) . . . 2_655 ?
B31 F35 F34 F33 -7.8(5) . . . . ?
F33 F35 F34 F33 2.9(6) 2_655 . . . ?
F33 F35 F34 B31 10.7(3) 2_655 . . . ?
B31 F33 F34 F35 7.8(5) . . . . ?
F35 F33 F34 F35 -3.0(6) 2_655 . . . ?
F35 F33 F34 B31 -10.9(3) 2_655 . . . ?
F34 B31 F34 F35 -86.7(3) 2_655 . . . ?
F32 B31 F34 F35 93.3(3) . . . . ?
F35 B31 F34 F35 -157.8(4) 2_655 . . . ?
F33 B31 F34 F35 -15.5(4) 2_655 . . . ?
F33 B31 F34 F35 -173.5(4) . . . . ?
F34 B31 F34 F33 86.8(3) 2_655 . . . ?
F32 B31 F34 F33 -93.2(3) . . . . ?
F35 B31 F34 F33 15.8(4) 2_655 . . . ?
F35 B31 F34 F33 173.5(4) . . . . ?
F33 B31 F34 F33 158.0(4) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.138

#===END

data_platon1
_database_code_depnum_ccdc_archive 'CCDC 814696'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H120 B8 F32 N40 Ni4 S6'
_chemical_formula_weight         3484.44

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pmn21 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   43.1698(8)
_cell_length_b                   18.8181(4)
_cell_length_c                   20.4261(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16593.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.68

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7104
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            256726
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.55
_reflns_number_total             38716
_reflns_number_gt                24293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

The structure was solved by direct methods.

Only 4.5 of the eight tetrafluoroborate anions could be found from the data.
The remaining were highly disordered and could not be satisfactorily
modelled. The associated electron density (and that of some solvent molecules)
was therefore removed using the Platon 'SQUEEZE' function, eliminating
ten voids:

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.033 0.048 1356 309 ' '
2 0.500 -0.015 0.139 1356 309 ' '
3 0.370 0.254 0.423 13 3 ' '
4 0.630 0.254 0.423 13 3 ' '
5 0.273 0.417 0.575 150 42 ' '
6 0.727 0.417 0.575 151 42 ' '
7 0.226 0.584 0.073 152 42 ' '
8 0.774 0.584 0.073 152 42 ' '
9 0.128 0.752 0.919 11 3 ' '
10 0.872 0.752 0.919 12 3 ' '
_platon_squeeze_details

Six-membered rings have been idealised using geometric restraints as have all
tetrafluoroborate anions. The anions have been left isotropic due to their
disordered nature. Global displacement restraints were
used to achieve a consistent model. The majority of atoms in the model have
also been left isotropic as when they were made anisotropic their thermal
parameters were eccentric and the refinement became unstable.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_number_reflns         38716
_refine_ls_number_parameters     737
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.1381
_refine_ls_wR_factor_ref         0.3966
_refine_ls_wR_factor_gt          0.3704
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_restrained_S_all      1.440
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001

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
C21S C 0.5000 0.5299(14) 1.0177(10) 0.118(7) Uiso 1 2 d SD . .
Ni1 Ni 0.37418(3) 0.97999(12) 0.51214(6) 0.0883(6) Uani 1 1 d . . .
Ni2 Ni 0.13618(2) 0.95163(5) 0.50140(5) 0.0445(3) Uani 1 1 d . . .
Ni3 Ni 0.12842(3) 0.51940(6) 0.30435(5) 0.0470(3) Uani 1 1 d . . .
Ni4 Ni 0.37689(4) 0.52679(10) 0.31526(6) 0.0846(6) Uani 1 1 d . . .
N11A N 0.4022(2) 1.0420(5) 0.5732(4) 0.093(3) Uiso 1 1 d G . .
C12A C 0.4299(2) 1.0204(4) 0.6016(5) 0.107(5) Uiso 1 1 d G . .
H12A H 0.4385 0.9754 0.5909 0.128 Uiso 1 1 calc R . .
C13A C 0.44509(18) 1.0647(5) 0.6456(5) 0.080(3) Uiso 1 1 d G . .
H13A H 0.4640 1.0500 0.6650 0.097 Uiso 1 1 calc R . .
C14A C 0.4326(2) 1.1306(5) 0.6612(5) 0.109(5) Uiso 1 1 d G . .
H14A H 0.4429 1.1609 0.6913 0.131 Uiso 1 1 calc R . .
C15A C 0.4048(2) 1.1522(4) 0.6328(5) 0.104(4) Uiso 1 1 d G . .
H15A H 0.3963 1.1972 0.6434 0.125 Uiso 1 1 calc R . .
C16A C 0.38968(18) 1.1079(5) 0.5888(5) 0.099(4) Uiso 1 1 d G . .
N21A N 0.3224(2) 1.1082(6) 0.5009(6) 0.085(3) Uiso 1 1 d . . .
N22A N 0.3468(3) 1.0718(6) 0.5262(5) 0.084(3) Uiso 1 1 d . . .
C23A C 0.3603(4) 1.1296(8) 0.5601(7) 0.092(4) Uiso 1 1 d . . .
C24A C 0.3460(4) 1.1877(10) 0.5547(9) 0.114(5) Uiso 1 1 d . . .
H24A H 0.3521 1.2315 0.5740 0.137 Uiso 1 1 calc R . .
C25A C 0.3219(4) 1.1780(9) 0.5188(8) 0.105(4) Uiso 1 1 d . . .
H25A H 0.3068 1.2125 0.5071 0.126 Uiso 1 1 calc R . .
C26A C 0.2976(3) 1.0686(6) 0.4702(6) 0.070(3) Uiso 1 1 d . . .
H26A H 0.3061 1.0318 0.4407 0.084 Uiso 1 1 calc R . .
H26B H 0.2843 1.1008 0.4441 0.084 Uiso 1 1 calc R . .
N31A N 0.10896(12) 1.0422(2) 0.5113(3) 0.0495(16) Uiso 1 1 d G . .
C32A C 0.08221(13) 1.0572(3) 0.4760(3) 0.061(2) Uiso 1 1 d G . .
H32A H 0.0757 1.0262 0.4420 0.073 Uiso 1 1 calc R . .
C33A C 0.06501(13) 1.1177(4) 0.4905(3) 0.078(3) Uiso 1 1 d G . .
H33A H 0.0467 1.1279 0.4664 0.094 Uiso 1 1 calc R . .
C34A C 0.07456(16) 1.1631(3) 0.5402(4) 0.077(3) Uiso 1 1 d G . .
H34A H 0.0628 1.2044 0.5501 0.092 Uiso 1 1 calc R . .
C35A C 0.10131(16) 1.1480(3) 0.5755(3) 0.066(3) Uiso 1 1 d G . .
H35A H 0.1078 1.1791 0.6095 0.079 Uiso 1 1 calc R . .
C36A C 0.11851(12) 1.0876(3) 0.5610(3) 0.054(2) Uiso 1 1 d G . .
N41A N 0.18382(19) 0.9972(4) 0.6174(4) 0.0538(18) Uiso 1 1 d . . .
N42A N 0.15935(17) 1.0073(4) 0.5748(3) 0.0481(16) Uiso 1 1 d . . .
C43A C 0.1454(2) 1.0652(5) 0.5955(5) 0.055(2) Uiso 1 1 d . . .
C44A C 0.1602(2) 1.0975(5) 0.6477(4) 0.052(2) Uiso 1 1 d . . .
H44A H 0.1549 1.1407 0.6689 0.063 Uiso 1 1 calc R . .
C45A C 0.1840(2) 1.0527(4) 0.6614(4) 0.0474(18) Uiso 1 1 d . . .
H45A H 0.1985 1.0587 0.6959 0.057 Uiso 1 1 calc R . .
C46A C 0.2079(2) 0.9438(5) 0.6085(5) 0.053(2) Uiso 1 1 d . . .
H46A H 0.2113 0.9185 0.6504 0.064 Uiso 1 1 calc R . .
H46B H 0.2009 0.9086 0.5757 0.064 Uiso 1 1 calc R . .
C51A C 0.2786(3) 1.0337(6) 0.5257(5) 0.066(3) Uiso 1 1 d . . .
C52A C 0.2844(3) 1.0309(6) 0.5937(5) 0.068(3) Uiso 1 1 d . . .
H52A H 0.3028 1.0482 0.6137 0.081 Uiso 1 1 calc R . .
C53A C 0.2607(3) 1.0008(6) 0.6268(6) 0.064(2) Uiso 1 1 d . . .
H53A H 0.2603 0.9974 0.6732 0.077 Uiso 1 1 calc R . .
C54A C 0.2365(2) 0.9748(5) 0.5874(5) 0.056(2) Uiso 1 1 d . . .
S55A S 0.24441(6) 0.99491(16) 0.50635(12) 0.0646(6) Uani 1 1 d . . .
N11B N 0.10771(12) 0.9004(3) 0.5696(2) 0.0455(15) Uiso 1 1 d G . .
C12B C 0.11242(13) 0.8997(3) 0.6369(3) 0.057(2) Uiso 1 1 d G . .
H12B H 0.1293 0.9251 0.6554 0.068 Uiso 1 1 calc R . .
C13B C 0.09238(17) 0.8620(4) 0.6773(2) 0.088(4) Uiso 1 1 d G . .
H13B H 0.0956 0.8616 0.7233 0.106 Uiso 1 1 calc R . .
C14B C 0.06763(16) 0.8249(4) 0.6504(3) 0.078(3) Uiso 1 1 d G . .
H14B H 0.0539 0.7992 0.6779 0.093 Uiso 1 1 calc R . .
C15B C 0.06291(13) 0.8256(4) 0.5830(3) 0.069(3) Uiso 1 1 d G . .
H15B H 0.0460 0.8002 0.5646 0.083 Uiso 1 1 calc R . .
C16B C 0.08295(14) 0.8633(3) 0.5427(2) 0.059(2) Uiso 1 1 d G . .
N21B N 0.09294(18) 0.9025(4) 0.3773(4) 0.0544(18) Uiso 1 1 d . . .
N22B N 0.10284(16) 0.9018(4) 0.4405(3) 0.0458(15) Uiso 1 1 d . . .
C23B C 0.0810(2) 0.8710(6) 0.4752(5) 0.062(2) Uiso 1 1 d . . .
C24B C 0.0567(2) 0.8440(5) 0.4322(5) 0.058(2) Uiso 1 1 d . . .
H24B H 0.0386 0.8181 0.4440 0.070 Uiso 1 1 calc R . .
C25B C 0.0659(3) 0.8651(6) 0.3698(5) 0.065(3) Uiso 1 1 d . . .
H25B H 0.0555 0.8554 0.3298 0.078 Uiso 1 1 calc R . .
C26B C 0.1120(2) 0.9277(5) 0.3242(5) 0.058(2) Uiso 1 1 d . . .
H26C H 0.1243 0.9685 0.3404 0.070 Uiso 1 1 calc R . .
H26D H 0.0982 0.9457 0.2892 0.070 Uiso 1 1 calc R . .
N31B N 0.15092(12) 0.4788(3) 0.3858(2) 0.0490(16) Uiso 1 1 d G . .
C32B C 0.14283(12) 0.4155(3) 0.4164(3) 0.067(3) Uiso 1 1 d G . .
H32B H 0.1242 0.3918 0.4046 0.081 Uiso 1 1 calc R . .
C33B C 0.16198(16) 0.3869(3) 0.4644(3) 0.068(3) Uiso 1 1 d G . .
H33B H 0.1564 0.3436 0.4853 0.081 Uiso 1 1 calc R . .
C34B C 0.18921(14) 0.4216(3) 0.4817(3) 0.071(3) Uiso 1 1 d G . .
H34B H 0.2023 0.4020 0.5144 0.085 Uiso 1 1 calc R . .
C35B C 0.19730(12) 0.4848(3) 0.4510(3) 0.070(3) Uiso 1 1 d G . .
H35B H 0.2159 0.5085 0.4628 0.084 Uiso 1 1 calc R . .
C36B C 0.17816(13) 0.5134(3) 0.4030(3) 0.0496(19) Uiso 1 1 d G . .
N41B N 0.17857(18) 0.6528(4) 0.2911(4) 0.0532(18) Uiso 1 1 d . . .
N42B N 0.16452(15) 0.5963(3) 0.3183(3) 0.0425(14) Uiso 1 1 d . . .
C43B C 0.1847(2) 0.5754(5) 0.3670(4) 0.0502(19) Uiso 1 1 d . . .
C44B C 0.2105(2) 0.6199(5) 0.3671(5) 0.060(2) Uiso 1 1 d . . .
H44B H 0.2277 0.6177 0.3961 0.072 Uiso 1 1 calc R . .
C45B C 0.2062(3) 0.6682(6) 0.3163(6) 0.071(3) Uiso 1 1 d . . .
H45B H 0.2200 0.7045 0.3026 0.086 Uiso 1 1 calc R . .
C46B C 0.1659(2) 0.6900(5) 0.2347(5) 0.061(2) Uiso 1 1 d . . .
H46C H 0.1476 0.6638 0.2183 0.074 Uiso 1 1 calc R . .
H46D H 0.1816 0.6908 0.1993 0.074 Uiso 1 1 calc R . .
C51B C 0.1339(2) 0.8750(5) 0.2944(4) 0.0496(19) Uiso 1 1 d . . .
C52B C 0.1592(2) 0.8832(6) 0.2548(5) 0.059(2) Uiso 1 1 d . . .
H52B H 0.1671 0.9290 0.2443 0.071 Uiso 1 1 calc R . .
C53B C 0.1720(2) 0.8258(5) 0.2322(5) 0.054(2) Uiso 1 1 d . . .
H53B H 0.1901 0.8257 0.2055 0.065 Uiso 1 1 calc R . .
C54B C 0.1567(2) 0.7649(5) 0.2512(5) 0.061(2) Uiso 1 1 d . . .
S55B S 0.12541(5) 0.78514(12) 0.30184(11) 0.0498(5) Uiso 1 1 d . . .
N11C N 0.16540(10) 0.9986(2) 0.4307(2) 0.0415(14) Uiso 1 1 d G . .
C12C C 0.16663(13) 1.0703(2) 0.4149(3) 0.062(2) Uiso 1 1 d G . .
H12C H 0.1523 1.1026 0.4340 0.074 Uiso 1 1 calc R . .
C13C C 0.18884(16) 1.0950(2) 0.3712(3) 0.079(3) Uiso 1 1 d G . .
H13C H 0.1897 1.1441 0.3604 0.095 Uiso 1 1 calc R . .
C14C C 0.20982(14) 1.0479(3) 0.3433(3) 0.064(2) Uiso 1 1 d G . .
H14C H 0.2250 1.0647 0.3134 0.077 Uiso 1 1 calc R . .
C15C C 0.20859(12) 0.9761(3) 0.3591(3) 0.054(2) Uiso 1 1 d G . .
H15C H 0.2229 0.9439 0.3400 0.065 Uiso 1 1 calc R . .
C16C C 0.18638(12) 0.9514(2) 0.4028(3) 0.0419(17) Uiso 1 1 d G . .
N21C N 0.17410(14) 0.8014(3) 0.4990(3) 0.0427(14) Uiso 1 1 d . . .
N22C N 0.16806(15) 0.8696(3) 0.4825(3) 0.0393(14) Uiso 1 1 d . . .
C23C C 0.1862(2) 0.8828(5) 0.4318(4) 0.0487(19) Uiso 1 1 d . . .
C24C C 0.2029(2) 0.8220(5) 0.4108(5) 0.062(2) Uiso 1 1 d . . .
H24C H 0.2161 0.8167 0.3738 0.074 Uiso 1 1 calc R . .
C25C C 0.1951(2) 0.7721(6) 0.4582(5) 0.059(2) Uiso 1 1 d . . .
H25C H 0.2032 0.7253 0.4614 0.071 Uiso 1 1 calc R . .
C26C C 0.16169(19) 0.7678(4) 0.5598(4) 0.0440(17) Uiso 1 1 d . . .
H26E H 0.1786 0.7632 0.5924 0.053 Uiso 1 1 calc R . .
H26F H 0.1454 0.7986 0.5788 0.053 Uiso 1 1 calc R . .
N31C N 0.10847(12) 0.5666(3) 0.2223(2) 0.0453(15) Uiso 1 1 d G . .
C32C C 0.11927(12) 0.5611(3) 0.1584(2) 0.061(2) Uiso 1 1 d G . .
H32C H 0.1353 0.5283 0.1481 0.073 Uiso 1 1 calc R . .
C33C C 0.10664(15) 0.6035(4) 0.10949(19) 0.063(2) Uiso 1 1 d G . .
H33C H 0.1140 0.5997 0.0658 0.076 Uiso 1 1 calc R . .
C34C C 0.08322(15) 0.6515(3) 0.1245(2) 0.075(3) Uiso 1 1 d G . .
H34C H 0.0746 0.6805 0.0911 0.089 Uiso 1 1 calc R . .
C35C C 0.07242(12) 0.6570(3) 0.1884(3) 0.0483(19) Uiso 1 1 d G . .
H35C H 0.0564 0.6898 0.1987 0.058 Uiso 1 1 calc R . .
C36C C 0.08505(12) 0.6146(3) 0.23730(19) 0.0434(17) Uiso 1 1 d G . .
N41C N 0.07869(15) 0.5899(3) 0.4072(3) 0.0399(14) Uiso 1 1 d . . .
N42C N 0.09378(16) 0.5807(4) 0.3489(3) 0.0434(15) Uiso 1 1 d . . .
C43C C 0.07673(19) 0.6198(4) 0.3040(4) 0.0462(17) Uiso 1 1 d . . .
C44C C 0.0520(2) 0.6553(5) 0.3334(4) 0.0499(19) Uiso 1 1 d . . .
H44C H 0.0372 0.6859 0.3137 0.060 Uiso 1 1 calc R . .
C45C C 0.0545(2) 0.6340(5) 0.4008(5) 0.054(2) Uiso 1 1 d . . .
H45C H 0.0412 0.6488 0.4352 0.065 Uiso 1 1 calc R . .
C46C C 0.0900(2) 0.5611(5) 0.4678(5) 0.055(2) Uiso 1 1 d . . .
H46E H 0.0723 0.5578 0.4986 0.065 Uiso 1 1 calc R . .
H46F H 0.0973 0.5121 0.4594 0.065 Uiso 1 1 calc R . .
C51C C 0.14864(19) 0.6972(4) 0.5461(4) 0.0440(17) Uiso 1 1 d . . .
C52C C 0.1582(2) 0.6331(5) 0.5621(5) 0.061(2) Uiso 1 1 d . . .
H52C H 0.1760 0.6250 0.5884 0.073 Uiso 1 1 calc R . .
C53C C 0.14005(19) 0.5777(5) 0.5369(4) 0.0442(17) Uiso 1 1 d . . .
H53C H 0.1449 0.5292 0.5446 0.053 Uiso 1 1 calc R . .
C54C C 0.1140(2) 0.5984(4) 0.4993(4) 0.0483(18) Uiso 1 1 d . . .
S55C S 0.11540(5) 0.69206(11) 0.49466(10) 0.0469(5) Uiso 1 1 d . . .
N11D N 0.09695(14) 0.4337(3) 0.2960(3) 0.0591(19) Uiso 1 1 d G . .
C12D C 0.06804(16) 0.4305(3) 0.3258(4) 0.086(3) Uiso 1 1 d G . .
H12D H 0.0609 0.4692 0.3517 0.103 Uiso 1 1 calc R . .
C13D C 0.04950(14) 0.3708(4) 0.3178(4) 0.092(4) Uiso 1 1 d G . .
H13D H 0.0297 0.3686 0.3382 0.110 Uiso 1 1 calc R . .
C14D C 0.05987(17) 0.3142(3) 0.2799(4) 0.077(3) Uiso 1 1 d G . .
H14D H 0.0472 0.2734 0.2744 0.093 Uiso 1 1 calc R . .
C15D C 0.08878(18) 0.3174(3) 0.2501(4) 0.085(3) Uiso 1 1 d G . .
H15D H 0.0959 0.2787 0.2243 0.102 Uiso 1 1 calc R . .
C16D C 0.10732(13) 0.3771(4) 0.2582(3) 0.068(3) Uiso 1 1 d G . .
N21D N 0.1791(2) 0.4431(5) 0.2069(4) 0.064(2) Uiso 1 1 d . . .
N22D N 0.15230(18) 0.4483(4) 0.2430(4) 0.0514(17) Uiso 1 1 d . . .
C23D C 0.1364(2) 0.3874(5) 0.2288(5) 0.058(2) Uiso 1 1 d . . .
C24D C 0.1516(3) 0.3469(6) 0.1794(6) 0.069(3) Uiso 1 1 d . . .
H24D H 0.1447 0.3046 0.1587 0.083 Uiso 1 1 calc R . .
C25D C 0.1779(3) 0.3825(6) 0.1690(5) 0.066(3) Uiso 1 1 d . . .
H25D H 0.1937 0.3680 0.1394 0.079 Uiso 1 1 calc R . .
C26D C 0.2040(3) 0.4868(6) 0.2164(6) 0.070(3) Uiso 1 1 d . . .
H26G H 0.1965 0.5342 0.2300 0.084 Uiso 1 1 calc R . .
H26H H 0.2152 0.4925 0.1744 0.084 Uiso 1 1 calc R . .
N31D N 0.40072(18) 0.4664(4) 0.2458(4) 0.079(3) Uiso 1 1 d G . .
C32D C 0.4271(2) 0.4910(4) 0.2140(5) 0.089(4) Uiso 1 1 d G . .
H32D H 0.4352 0.5365 0.2243 0.106 Uiso 1 1 calc R . .
C33D C 0.44144(19) 0.4491(5) 0.1669(5) 0.109(5) Uiso 1 1 d G . .
H33D H 0.4594 0.4659 0.1451 0.130 Uiso 1 1 calc R . .
C34D C 0.4295(2) 0.3825(5) 0.1517(5) 0.116(5) Uiso 1 1 d G . .
H34D H 0.4393 0.3539 0.1195 0.139 Uiso 1 1 calc R . .
C35D C 0.4031(2) 0.3579(4) 0.1836(5) 0.110(5) Uiso 1 1 d G . .
H35D H 0.3950 0.3124 0.1732 0.132 Uiso 1 1 calc R . .
C36D C 0.38875(18) 0.3999(4) 0.2306(4) 0.077(3) Uiso 1 1 d G . .
N41D N 0.3251(3) 0.3954(6) 0.3355(6) 0.092(3) Uiso 1 1 d . . .
N42D N 0.3470(2) 0.4281(5) 0.3038(5) 0.072(2) Uiso 1 1 d . . .
C43D C 0.3608(4) 0.3812(9) 0.2661(8) 0.098(4) Uiso 1 1 d . . .
C44D C 0.3477(4) 0.3169(10) 0.2713(9) 0.109(5) Uiso 1 1 d . . .
H44D H 0.3539 0.2751 0.2487 0.131 Uiso 1 1 calc R . .
C45D C 0.3240(5) 0.3223(10) 0.3143(10) 0.123(5) Uiso 1 1 d . . .
H45D H 0.3099 0.2862 0.3275 0.147 Uiso 1 1 calc R . .
C46D C 0.3018(3) 0.4319(7) 0.3707(6) 0.076(3) Uiso 1 1 d . . .
H46G H 0.3083 0.4821 0.3755 0.091 Uiso 1 1 calc R . .
H46H H 0.3005 0.4112 0.4151 0.091 Uiso 1 1 calc R . .
C51D C 0.2273(2) 0.4584(6) 0.2696(5) 0.062(2) Uiso 1 1 d . . .
C52D C 0.2194(3) 0.4052(6) 0.3125(6) 0.070(3) Uiso 1 1 d . . .
H52D H 0.2001 0.3811 0.3137 0.084 Uiso 1 1 calc R . .
C53D C 0.2450(3) 0.3921(7) 0.3550(6) 0.075(3) Uiso 1 1 d . . .
H53D H 0.2439 0.3591 0.3901 0.090 Uiso 1 1 calc R . .
C54D C 0.2712(3) 0.4306(6) 0.3416(5) 0.067(3) Uiso 1 1 d . . .
S55D S 0.26302(8) 0.48989(18) 0.27570(17) 0.0806(8) Uiso 1 1 d . . .
N11E N 0.4014(2) 0.4743(4) 0.3869(4) 0.084(3) Uiso 1 1 d G . .
C12E C 0.3973(2) 0.4051(5) 0.4092(6) 0.108(5) Uiso 1 1 d G . .
H12E H 0.3800 0.3781 0.3950 0.129 Uiso 1 1 calc R . .
C13E C 0.4186(3) 0.3754(4) 0.4522(6) 0.156(8) Uiso 1 1 d G . .
H13E H 0.4159 0.3281 0.4675 0.187 Uiso 1 1 calc R . .
C14E C 0.4440(3) 0.4148(6) 0.4730(6) 0.111(5) Uiso 1 1 d G . .
H14E H 0.4586 0.3945 0.5024 0.133 Uiso 1 1 calc R . .
C15E C 0.4481(2) 0.4840(6) 0.4507(6) 0.138(7) Uiso 1 1 d G . .
H15E H 0.4655 0.5110 0.4649 0.166 Uiso 1 1 calc R . .
C16E C 0.4268(2) 0.5137(4) 0.4077(5) 0.097(4) Uiso 1 1 d G . .
N21E N 0.4195(3) 0.6645(7) 0.3198(7) 0.102(3) Uiso 1 1 d . . .
N22E N 0.4107(3) 0.6023(7) 0.3319(7) 0.104(4) Uiso 1 1 d . . .
C23E C 0.4297(4) 0.5799(8) 0.3839(7) 0.093(4) Uiso 1 1 d . . .
C24E C 0.4463(5) 0.6321(10) 0.3932(10) 0.120(5) Uiso 1 1 d . . .
H24E H 0.4615 0.6306 0.4268 0.144 Uiso 1 1 calc R . .
C25E C 0.4433(5) 0.6967(11) 0.3532(10) 0.132(6) Uiso 1 1 d . . .
H25E H 0.4534 0.7415 0.3512 0.158 Uiso 1 1 calc R . .
C26E C 0.4081(3) 0.7047(7) 0.2602(7) 0.087(4) Uiso 1 1 d . . .
H26I H 0.3918 0.6761 0.2388 0.105 Uiso 1 1 calc R . .
H26J H 0.4255 0.7090 0.2289 0.105 Uiso 1 1 calc R . .
N31E N 0.35325(16) 0.9266(4) 0.5951(3) 0.077(2) Uiso 1 1 d G . .
C32E C 0.36207(14) 0.9341(4) 0.6602(3) 0.065(3) Uiso 1 1 d G . .
H32E H 0.3783 0.9659 0.6716 0.078 Uiso 1 1 calc R . .
C33E C 0.34716(17) 0.8951(4) 0.7086(2) 0.072(3) Uiso 1 1 d G . .
H33E H 0.3532 0.9002 0.7531 0.086 Uiso 1 1 calc R . .
C34E C 0.32342(17) 0.8486(4) 0.6920(3) 0.072(3) Uiso 1 1 d G . .
H34E H 0.3132 0.8219 0.7251 0.086 Uiso 1 1 calc R . .
C35E C 0.31460(15) 0.8411(4) 0.6269(3) 0.075(3) Uiso 1 1 d G . .
H35E H 0.2984 0.8093 0.6155 0.090 Uiso 1 1 calc R . .
C36E C 0.32951(17) 0.8801(4) 0.5785(2) 0.068(3) Uiso 1 1 d G . .
N41E N 0.3271(2) 0.9061(5) 0.4074(4) 0.063(2) Uiso 1 1 d . . .
N42E N 0.3395(2) 0.9172(5) 0.4675(4) 0.063(2) Uiso 1 1 d . . .
C43E C 0.3226(3) 0.8796(6) 0.5108(6) 0.070(3) Uiso 1 1 d . . .
C44E C 0.2996(2) 0.8409(5) 0.4768(5) 0.057(2) Uiso 1 1 d . . .
H44E H 0.2848 0.8094 0.4955 0.068 Uiso 1 1 calc R . .
C45E C 0.3027(2) 0.8572(5) 0.4130(5) 0.055(2) Uiso 1 1 d . . .
H45E H 0.2906 0.8389 0.3781 0.066 Uiso 1 1 calc R . .
C46E C 0.3410(3) 0.9343(7) 0.3467(6) 0.077(3) Uiso 1 1 d . . .
H46I H 0.3245 0.9423 0.3138 0.092 Uiso 1 1 calc R . .
H46J H 0.3510 0.9805 0.3560 0.092 Uiso 1 1 calc R . .
C51E C 0.3944(3) 0.7839(8) 0.2741(7) 0.090(4) Uiso 1 1 d . . .
C52E C 0.4066(3) 0.8418(6) 0.2601(6) 0.076(3) Uiso 1 1 d . . .
H52E H 0.4257 0.8446 0.2374 0.091 Uiso 1 1 calc R . .
C53E C 0.3897(4) 0.9050(10) 0.2805(9) 0.111(5) Uiso 1 1 d . . .
H53E H 0.3952 0.9523 0.2691 0.133 Uiso 1 1 calc R . .
C54E C 0.3636(2) 0.8860(5) 0.3204(5) 0.056(2) Uiso 1 1 d . . .
S55E S 0.36256(8) 0.79490(18) 0.32362(17) 0.0795(8) Uiso 1 1 d . . .
N11F N 0.35180(15) 0.5800(4) 0.2458(3) 0.067(2) Uiso 1 1 d G . .
C12F C 0.35899(17) 0.5844(4) 0.1796(3) 0.084(3) Uiso 1 1 d G . .
H12F H 0.3761 0.5585 0.1625 0.100 Uiso 1 1 calc R . .
C13F C 0.3412(2) 0.6267(5) 0.1384(3) 0.095(4) Uiso 1 1 d G . .
H13F H 0.3461 0.6297 0.0931 0.114 Uiso 1 1 calc R . .
C14F C 0.3162(2) 0.6646(5) 0.1634(4) 0.117(5) Uiso 1 1 d G . .
H14F H 0.3041 0.6935 0.1352 0.141 Uiso 1 1 calc R . .
C15F C 0.30902(16) 0.6602(4) 0.2296(4) 0.081(3) Uiso 1 1 d G . .
H15F H 0.2919 0.6861 0.2467 0.097 Uiso 1 1 calc R . .
C16F C 0.32682(17) 0.6179(4) 0.2708(3) 0.070(3) Uiso 1 1 d G . .
N21F N 0.3364(2) 0.5856(6) 0.4389(5) 0.078(3) Uiso 1 1 d . . .
N22F N 0.3456(2) 0.5841(5) 0.3735(5) 0.069(2) Uiso 1 1 d . . .
C23F C 0.3240(3) 0.6222(6) 0.3407(5) 0.065(3) Uiso 1 1 d . . .
C24F C 0.3023(3) 0.6457(6) 0.3822(6) 0.069(3) Uiso 1 1 d . . .
H24F H 0.2847 0.6730 0.3700 0.083 Uiso 1 1 calc R . .
C25F C 0.3088(4) 0.6258(8) 0.4413(8) 0.098(4) Uiso 1 1 d . . .
H25F H 0.2971 0.6363 0.4795 0.118 Uiso 1 1 calc R . .
C26F C 0.3537(3) 0.5606(7) 0.4933(7) 0.085(3) Uiso 1 1 d . . .
H26K H 0.3660 0.5184 0.4805 0.102 Uiso 1 1 calc R . .
H26L H 0.3395 0.5468 0.5292 0.102 Uiso 1 1 calc R . .
N31F N 0.3960(2) 1.0328(5) 0.4310(5) 0.096(3) Uiso 1 1 d G . .
C32F C 0.3896(2) 1.0993(5) 0.4047(6) 0.099(4) Uiso 1 1 d G . .
H32F H 0.3721 1.1254 0.4195 0.119 Uiso 1 1 calc R . .
C33F C 0.4087(3) 1.1277(5) 0.3566(6) 0.138(7) Uiso 1 1 d G . .
H33F H 0.4043 1.1732 0.3386 0.166 Uiso 1 1 calc R . .
C34F C 0.4343(3) 1.0897(7) 0.3348(6) 0.179(10) Uiso 1 1 d G . .
H34F H 0.4474 1.1091 0.3019 0.214 Uiso 1 1 calc R . .
C35F C 0.4408(3) 1.0232(7) 0.3611(7) 0.139(7) Uiso 1 1 d G . .
H35F H 0.4583 0.9972 0.3462 0.166 Uiso 1 1 calc R . .
C36F C 0.4216(3) 0.9948(5) 0.4092(6) 0.114(5) Uiso 1 1 d G . .
N41F N 0.4198(3) 0.8464(6) 0.5137(6) 0.089(3) Uiso 1 1 d . . .
N42F N 0.4091(3) 0.9032(6) 0.4928(6) 0.089(3) Uiso 1 1 d . . .
C43F C 0.4272(4) 0.9333(9) 0.4392(8) 0.106(5) Uiso 1 1 d . . .
C44F C 0.4464(6) 0.8828(13) 0.4364(13) 0.157(8) Uiso 1 1 d . . .
H44F H 0.4599 0.8803 0.3999 0.188 Uiso 1 1 calc R . .
C45F C 0.4483(5) 0.8361(11) 0.4797(11) 0.133(6) Uiso 1 1 d . . .
H45F H 0.4643 0.8026 0.4877 0.160 Uiso 1 1 calc R . .
C46F C 0.4080(4) 0.7972(8) 0.5735(9) 0.106(5) Uiso 1 1 d . . .
H46K H 0.4248 0.7951 0.6065 0.128 Uiso 1 1 calc R . .
H46L H 0.3902 0.8212 0.5943 0.128 Uiso 1 1 calc R . .
C51F C 0.3762(3) 0.6233(6) 0.5171(6) 0.072(3) Uiso 1 1 d . . .
C52F C 0.4018(4) 0.6097(9) 0.5523(8) 0.100(4) Uiso 1 1 d . . .
H52F H 0.4092 0.5629 0.5604 0.120 Uiso 1 1 calc R . .
C53F C 0.4150(5) 0.6639(11) 0.5733(10) 0.128(6) Uiso 1 1 d . . .
H53F H 0.4340 0.6620 0.5967 0.153 Uiso 1 1 calc R . .
C54F C 0.3995(3) 0.7295(7) 0.5595(6) 0.079(3) Uiso 1 1 d . . .
S55F S 0.36723(7) 0.70766(16) 0.51194(16) 0.0720(7) Uiso 1 1 d . . .
B11 B 0.0000 0.6838(10) 0.5484(8) 0.102(2) Uiso 1 2 d SDU . .
F12 F 0.0000 0.7346(6) 0.4989(5) 0.103(2) Uiso 1 2 d SDU . .
F13 F 0.0000 0.7171(6) 0.6090(5) 0.101(3) Uiso 1 2 d SDU . .
F14 F 0.0270(2) 0.6471(5) 0.5422(4) 0.115(2) Uiso 1 1 d DU . .
B21 B 0.2387(3) 0.1752(7) 0.7510(6) 0.0889(17) Uiso 1 1 d DU . .
F22 F 0.2520(2) 0.2128(4) 0.6989(4) 0.109(2) Uiso 1 1 d DU . .
F23 F 0.24352(15) 0.2156(4) 0.8042(3) 0.0845(16) Uiso 1 1 d DU . .
F24 F 0.25146(18) 0.1110(4) 0.7521(4) 0.106(2) Uiso 1 1 d DU . .
F25 F 0.20707(16) 0.1719(4) 0.7410(4) 0.0939(18) Uiso 1 1 d DU . .
B31 B 0.0744(3) 0.1046(7) 0.2850(6) 0.0882(17) Uiso 1 1 d DU . .
F32 F 0.07976(18) 0.1469(4) 0.2307(3) 0.0919(18) Uiso 1 1 d DU . .
F33 F 0.05318(17) 0.1379(4) 0.3256(4) 0.0959(18) Uiso 1 1 d DU . .
F34 F 0.06292(18) 0.0389(4) 0.2642(4) 0.0997(19) Uiso 1 1 d DU . .
F35 F 0.10184(15) 0.0931(3) 0.3187(3) 0.0808(15) Uiso 1 1 d DU . .
B41 B 0.3231(3) 0.1094(8) 0.2763(7) 0.1095(19) Uiso 1 1 d DU . .
F42 F 0.3207(2) 0.1630(5) 0.2278(4) 0.119(2) Uiso 1 1 d DU . .
F43 F 0.3265(2) 0.1396(4) 0.3353(4) 0.116(2) Uiso 1 1 d DU . .
F44 F 0.34824(18) 0.0700(4) 0.2617(4) 0.104(2) Uiso 1 1 d DU . .
F45 F 0.2964(2) 0.0703(4) 0.2736(4) 0.111(2) Uiso 1 1 d DU . .
B51 B 0.2506(5) 0.3171(8) 0.0720(8) 0.118(2) Uiso 1 1 d DU . .
F52 F 0.2597(3) 0.3597(5) 0.1237(5) 0.140(3) Uiso 1 1 d DU . .
F53 F 0.2603(2) 0.3487(4) 0.0130(4) 0.112(2) Uiso 1 1 d DU . .
F54 F 0.2643(3) 0.2491(5) 0.0787(5) 0.132(2) Uiso 1 1 d DU . .
F55 F 0.2207(2) 0.3036(4) 0.0720(4) 0.0987(19) Uiso 1 1 d U . .
C11S C 0.1146(3) 0.2372(8) 0.4025(7) 0.087(3) Uiso 1 1 d D . .
H11A H 0.1207 0.2044 0.4375 0.131 Uiso 1 1 calc R . .
H11B H 0.0971 0.2170 0.3781 0.131 Uiso 1 1 calc R . .
H11C H 0.1084 0.2828 0.4217 0.131 Uiso 1 1 calc R . .
C12S C 0.1411(3) 0.2485(7) 0.3576(6) 0.076(3) Uiso 1 1 d D . .
N13S N 0.1620(3) 0.2613(6) 0.3255(6) 0.093(3) Uiso 1 1 d D . .
H21A H 0.1773 0.2801 0.3507 0.139 Uiso 0.50 1 calc PR . .
H21B H 0.1564 0.2933 0.2942 0.139 Uiso 0.50 1 calc PR . .
H21C H 0.1689 0.2208 0.3061 0.139 Uiso 0.50 1 calc PR . .
C22S C 0.5000 0.5201(13) 0.9471(10) 0.106(6) Uiso 1 2 d SD . .
N23S N 0.5000 0.5074(11) 0.8919(10) 0.124(6) Uiso 1 2 d SD . .
C31S C 0.2327(4) 0.1997(12) 0.5349(12) 0.141(7) Uiso 1 1 d D . .
H31A H 0.2433 0.2436 0.5221 0.212 Uiso 1 1 calc R . .
H31B H 0.2400 0.1604 0.5073 0.212 Uiso 1 1 calc R . .
H31C H 0.2373 0.1891 0.5809 0.212 Uiso 1 1 calc R . .
C32S C 0.1994(3) 0.2085(6) 0.5265(6) 0.075(3) Uiso 1 1 d D . .
N33S N 0.1749(3) 0.2193(7) 0.5133(6) 0.101(3) Uiso 1 1 d D . .
C41S C 0.2543(5) 0.2021(10) 0.3766(9) 0.125(6) Uiso 1 1 d D . .
H41A H 0.2620 0.1532 0.3757 0.188 Uiso 1 1 calc R . .
H41B H 0.2342 0.2033 0.3991 0.188 Uiso 1 1 calc R . .
H41C H 0.2690 0.2325 0.3999 0.188 Uiso 1 1 calc R . .
C42S C 0.2505(5) 0.2280(12) 0.3093(9) 0.141(7) Uiso 1 1 d D . .
N43S N 0.2532(5) 0.2386(10) 0.2514(9) 0.149(6) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0440(7) 0.1837(19) 0.0372(6) -0.0257(8) -0.0041(5) -0.0217(8)
Ni2 0.0502(6) 0.0463(5) 0.0371(5) -0.0136(4) -0.0081(5) 0.0065(5)
Ni3 0.0613(6) 0.0450(6) 0.0346(5) -0.0045(4) 0.0059(5) 0.0130(5)
Ni4 0.0950(11) 0.1245(13) 0.0343(6) -0.0116(7) -0.0080(6) 0.0711(10)
S55A 0.0496(11) 0.0993(18) 0.0448(11) -0.0203(13) -0.0009(10) -0.0024(12)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C21S C22S 1.456(17) . ?
Ni1 N11A 2.093(7) . ?
Ni1 N42E 2.114(9) . ?
Ni1 N22A 2.113(11) . ?
Ni1 N42F 2.125(12) . ?
Ni1 N31F 2.152(8) . ?
Ni1 N31E 2.168(5) . ?
Ni2 N31A 2.080(4) . ?
Ni2 N42A 2.084(7) . ?
Ni2 N11B 2.094(4) . ?
Ni2 N22C 2.104(6) . ?
Ni2 N11C 2.111(4) . ?
Ni2 N22B 2.121(7) . ?
Ni3 N31B 2.072(4) . ?
Ni3 N31C 2.083(4) . ?
Ni3 N42C 2.096(7) . ?
Ni3 N22D 2.103(8) . ?
Ni3 N11D 2.115(5) . ?
Ni3 N42B 2.146(7) . ?
Ni4 N11F 2.047(6) . ?
Ni4 N11E 2.059(7) . ?
Ni4 N22E 2.067(14) . ?
Ni4 N31D 2.088(6) . ?
Ni4 N22F 2.098(9) . ?
Ni4 N42D 2.274(10) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C23A 1.454(17) . ?
N21A N22A 1.359(15) . ?
N21A C25A 1.363(19) . ?
N21A C26A 1.448(16) . ?
N22A C23A 1.417(18) . ?
C23A C24A 1.26(2) . ?
C24A C25A 1.29(2) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.547(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.421(11) . ?
N41A C45A 1.377(11) . ?
N41A N42A 1.383(11) . ?
N41A C46A 1.457(12) . ?
N42A C43A 1.316(12) . ?
C43A C44A 1.383(13) . ?
C44A C45A 1.359(13) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.433(14) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.411(16) . ?
C51A S55A 1.692(12) . ?
C52A C53A 1.354(16) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.405(15) . ?
C53A H53A 0.9500 . ?
C54A S55A 1.731(10) . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C23B 1.389(11) . ?
N21B N22B 1.360(10) . ?
N21B C25B 1.370(13) . ?
N21B C26B 1.442(13) . ?
N22B C23B 1.315(13) . ?
C23B C24B 1.459(15) . ?
C24B C25B 1.393(15) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.498(13) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C43B 1.408(10) . ?
N41B C45B 1.330(14) . ?
N41B N42B 1.343(10) . ?
N41B C46B 1.455(13) . ?
N42B C43B 1.380(11) . ?
C43B C44B 1.393(14) . ?
C44B C45B 1.391(15) . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.505(14) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.370(13) . ?
C51B S55B 1.737(9) . ?
C52B C53B 1.298(14) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.380(14) . ?
C53B H53B 0.9500 . ?
C54B S55B 1.741(11) . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C23C 1.421(10) . ?
N21C N22C 1.353(9) . ?
N21C C25C 1.351(12) . ?
N21C C26C 1.493(10) . ?
N22C C23C 1.323(11) . ?
C23C C24C 1.418(14) . ?
C24C C25C 1.391(14) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.469(12) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C43C 1.413(9) . ?
N41C C45C 1.341(11) . ?
N41C N42C 1.368(9) . ?
N41C C46C 1.438(11) . ?
N42C C43C 1.387(11) . ?
C43C C44C 1.395(12) . ?
C44C C45C 1.439(13) . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.407(13) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.317(13) . ?
C51C S55C 1.781(9) . ?
C52C C53C 1.403(14) . ?
C52C H52C 0.9500 . ?
C53C C54C 1.415(12) . ?
C53C H53C 0.9500 . ?
C54C S55C 1.767(9) . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D C23D 1.404(11) . ?
N21D C26D 1.367(15) . ?
N21D C25D 1.379(14) . ?
N21D N22D 1.377(12) . ?
N22D C23D 1.367(13) . ?
C23D C24D 1.426(15) . ?
C24D C25D 1.335(16) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C51D 1.574(16) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C43D 1.449(17) . ?
N41D N42D 1.301(14) . ?
N41D C46D 1.412(16) . ?
N41D C45D 1.44(2) . ?
N42D C43D 1.316(18) . ?
C43D C44D 1.34(2) . ?
C44D C45D 1.35(2) . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C54D 1.448(16) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.375(15) . ?
C51D S55D 1.655(11) . ?
C52D C53D 1.425(16) . ?
C52D H52D 0.9500 . ?
C53D C54D 1.371(16) . ?
C53D H53D 0.9500 . ?
C54D S55D 1.785(12) . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E C23E 1.342(17) . ?
N21E N22E 1.254(16) . ?
N21E C25E 1.37(2) . ?
N21E C26E 1.515(19) . ?
N22E C23E 1.41(2) . ?
C23E C24E 1.23(2) . ?
C24E C25E 1.47(3) . ?
C24E H24E 0.9500 . ?
C25E H25E 0.9500 . ?
C26E C51E 1.63(2) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E H32E 0.9500 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E C43E 1.415(13) . ?
N41E N42E 1.356(12) . ?
N41E C45E 1.403(13) . ?
N41E C46E 1.476(15) . ?
N42E C43E 1.346(14) . ?
C43E C44E 1.414(15) . ?
C44E C45E 1.346(14) . ?
C44E H44E 0.9500 . ?
C45E H45E 0.9500 . ?
C46E C54E 1.437(16) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.242(18) . ?
C51E S55E 1.718(15) . ?
C52E C53E 1.46(2) . ?
C52E H52E 0.9500 . ?
C53E C54E 1.44(2) . ?
C53E H53E 0.9500 . ?
C54E S55E 1.715(10) . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F H12F 0.9500 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F C23F 1.435(12) . ?
N21F N22F 1.395(14) . ?
N21F C25F 1.411(18) . ?
N21F C26F 1.418(17) . ?
N22F C23F 1.352(14) . ?
C23F C24F 1.339(16) . ?
C24F C25F 1.295(19) . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
C26F C51F 1.604(18) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C33F 1.3900 . ?
C32F H32F 0.9500 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F C43F 1.331(18) . ?
N41F N42F 1.240(14) . ?
N41F C45F 1.42(2) . ?
N41F C46F 1.62(2) . ?
N42F C43F 1.46(2) . ?
C43F C44F 1.26(3) . ?
C44F C45F 1.25(3) . ?
C44F H44F 0.9500 . ?
C45F H45F 0.9500 . ?
C46F C54F 1.36(2) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.342(19) . ?
C51F S55F 1.638(13) . ?
C52F C53F 1.25(2) . ?
C52F H52F 0.9500 . ?
C53F C54F 1.43(2) . ?
C53F H53F 0.9500 . ?
C54F S55F 1.745(13) . ?
B11 F14 1.360(11) 3 ?
B11 F14 1.360(11) . ?
B11 F13 1.387(16) . ?
B11 F12 1.391(16) . ?
B21 F24 1.327(13) . ?
B21 F23 1.343(13) . ?
B21 F25 1.382(13) . ?
B21 F22 1.400(13) . ?
B31 F32 1.384(13) . ?
B31 F33 1.385(13) . ?
B31 F35 1.388(13) . ?
B31 F34 1.397(13) . ?
B41 F43 1.341(14) . ?
B41 F44 1.349(14) . ?
B41 F45 1.367(14) . ?
B41 F42 1.417(15) . ?
B51 F55 1.31(2) . ?
B51 F52 1.382(16) . ?
B51 F53 1.408(15) . ?
B51 F54 1.416(16) . ?
C11S C12S 1.481(14) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C12S N13S 1.142(12) . ?
N13S H21A 0.9100 . ?
N13S H21B 0.9100 . ?
N13S H21C 0.9100 . ?
C22S N23S 1.152(16) . ?
C31S C32S 1.460(15) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
C32S N33S 1.107(12) . ?
C41S C42S 1.467(16) . ?
C41S H41A 0.9800 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
C42S N43S 1.204(16) . ?

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
_geom_angle_publ_flag
N11A Ni1 N42E 168.0(4) . . ?
N11A Ni1 N22A 77.7(4) . . ?
N42E Ni1 N22A 96.8(4) . . ?
N11A Ni1 N42F 94.6(4) . . ?
N42E Ni1 N42F 92.4(4) . . ?
N22A Ni1 N42F 168.0(4) . . ?
N11A Ni1 N31F 87.0(4) . . ?
N42E Ni1 N31F 103.7(4) . . ?
N22A Ni1 N31F 88.4(4) . . ?
N42F Ni1 N31F 81.9(4) . . ?
N11A Ni1 N31E 91.9(3) . . ?
N42E Ni1 N31E 77.5(3) . . ?
N22A Ni1 N31E 92.3(4) . . ?
N42F Ni1 N31E 97.2(4) . . ?
N31F Ni1 N31E 178.6(3) . . ?
N31A Ni2 N42A 77.9(2) . . ?
N31A Ni2 N11B 88.9(2) . . ?
N42A Ni2 N11B 92.0(2) . . ?
N31A Ni2 N22C 171.3(2) . . ?
N42A Ni2 N22C 100.8(3) . . ?
N11B Ni2 N22C 99.7(2) . . ?
N31A Ni2 N11C 93.5(2) . . ?
N42A Ni2 N11C 89.7(2) . . ?
N11B Ni2 N11C 177.3(2) . . ?
N22C Ni2 N11C 77.9(2) . . ?
N31A Ni2 N22B 92.0(2) . . ?
N42A Ni2 N22B 165.9(3) . . ?
N11B Ni2 N22B 77.8(2) . . ?
N22C Ni2 N22B 90.7(3) . . ?
N11C Ni2 N22B 100.9(2) . . ?
N31B Ni3 N31C 175.4(2) . . ?
N31B Ni3 N42C 100.9(3) . . ?
N31C Ni3 N42C 79.6(2) . . ?
N31B Ni3 N22D 90.8(3) . . ?
N31C Ni3 N22D 89.7(2) . . ?
N42C Ni3 N22D 163.4(3) . . ?
N31B Ni3 N11D 94.8(2) . . ?
N31C Ni3 N11D 89.7(2) . . ?
N42C Ni3 N11D 89.8(3) . . ?
N22D Ni3 N11D 77.4(3) . . ?
N31B Ni3 N42B 78.6(2) . . ?
N31C Ni3 N42B 96.9(2) . . ?
N42C Ni3 N42B 95.1(3) . . ?
N22D Ni3 N42B 98.7(3) . . ?
N11D Ni3 N42B 172.4(3) . . ?
N11F Ni4 N11E 178.6(3) . . ?
N11F Ni4 N22E 98.7(4) . . ?
N11E Ni4 N22E 81.4(5) . . ?
N11F Ni4 N31D 93.2(3) . . ?
N11E Ni4 N31D 88.2(3) . . ?
N22E Ni4 N31D 97.9(4) . . ?
N11F Ni4 N22F 78.5(3) . . ?
N11E Ni4 N22F 100.1(4) . . ?
N22E Ni4 N22F 90.5(5) . . ?
N31D Ni4 N22F 169.0(4) . . ?
N11F Ni4 N42D 91.6(3) . . ?
N11E Ni4 N42D 88.5(4) . . ?
N22E Ni4 N42D 168.6(4) . . ?
N31D Ni4 N42D 76.5(3) . . ?
N22F Ni4 N42D 96.4(4) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Ni1 125.7(5) . . ?
C16A N11A Ni1 114.1(5) . . ?
N11A C12A C13A 120.0 . . ?
N11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A C23A 120.1(8) . . ?
N11A C16A C23A 119.9(9) . . ?
N22A N21A C25A 113.3(12) . . ?
N22A N21A C26A 118.6(10) . . ?
C25A N21A C26A 126.9(12) . . ?
N21A N22A C23A 96.8(10) . . ?
N21A N22A Ni1 142.6(9) . . ?
C23A N22A Ni1 117.6(9) . . ?
C24A C23A N22A 114.9(15) . . ?
C24A C23A C16A 134.9(15) . . ?
N22A C23A C16A 109.9(12) . . ?
C23A C24A C25A 108.9(18) . . ?
C23A C24A H24A 125.5 . . ?
C25A C24A H24A 125.5 . . ?
C24A C25A N21A 106.0(16) . . ?
C24A C25A H25A 127.0 . . ?
N21A C25A H25A 127.0 . . ?
N21A C26A C51A 107.0(9) . . ?
N21A C26A H26A 110.3 . . ?
C51A C26A H26A 110.3 . . ?
N21A C26A H26B 110.3 . . ?
C51A C26A H26B 110.3 . . ?
H26A C26A H26B 108.6 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Ni2 125.9(3) . . ?
C36A N31A Ni2 114.0(3) . . ?
C33A C32A N31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
N31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A C43A 125.0(5) . . ?
N31A C36A C43A 115.0(5) . . ?
C45A N41A N42A 108.2(7) . . ?
C45A N41A C46A 126.9(8) . . ?
N42A N41A C46A 124.1(7) . . ?
C43A N42A N41A 105.1(7) . . ?
C43A N42A Ni2 115.3(6) . . ?
N41A N42A Ni2 138.7(6) . . ?
N42A C43A C44A 113.6(9) . . ?
N42A C43A C36A 117.4(8) . . ?
C44A C43A C36A 129.0(8) . . ?
C45A C44A C43A 103.7(8) . . ?
C45A C44A H44A 128.2 . . ?
C43A C44A H44A 128.2 . . ?
C44A C45A N41A 109.4(8) . . ?
C44A C45A H45A 125.3 . . ?
N41A C45A H45A 125.3 . . ?
C54A C46A N41A 111.8(8) . . ?
C54A C46A H46A 109.3 . . ?
N41A C46A H46A 109.3 . . ?
C54A C46A H46B 109.3 . . ?
N41A C46A H46B 109.3 . . ?
H46A C46A H46B 107.9 . . ?
C52A C51A C26A 130.0(10) . . ?
C52A C51A S55A 111.7(9) . . ?
C26A C51A S55A 118.3(8) . . ?
C53A C52A C51A 111.8(11) . . ?
C53A C52A H52A 124.1 . . ?
C51A C52A H52A 124.1 . . ?
C52A C53A C54A 114.9(10) . . ?
C52A C53A H53A 122.6 . . ?
C54A C53A H53A 122.6 . . ?
C53A C54A C46A 127.4(9) . . ?
C53A C54A S55A 109.0(8) . . ?
C46A C54A S55A 123.2(8) . . ?
C51A S55A C54A 92.4(5) . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Ni2 125.2(3) . . ?
C16B N11B Ni2 114.8(3) . . ?
C13B C12B N11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
N11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B C23B 127.1(6) . . ?
N11B C16B C23B 112.8(6) . . ?
N22B N21B C25B 111.6(8) . . ?
N22B N21B C26B 122.5(8) . . ?
C25B N21B C26B 124.9(8) . . ?
C23B N22B N21B 106.9(7) . . ?
C23B N22B Ni2 111.5(6) . . ?
N21B N22B Ni2 140.0(6) . . ?
N22B C23B C16B 122.5(9) . . ?
N22B C23B C24B 110.2(9) . . ?
C16B C23B C24B 127.2(9) . . ?
C25B C24B C23B 104.2(9) . . ?
C25B C24B H24B 127.9 . . ?
C23B C24B H24B 127.9 . . ?
N21B C25B C24B 106.8(9) . . ?
N21B C25B H25B 126.6 . . ?
C24B C25B H25B 126.6 . . ?
N21B C26B C51B 116.6(8) . . ?
N21B C26B H26C 108.1 . . ?
C51B C26B H26C 108.1 . . ?
N21B C26B H26D 108.1 . . ?
C51B C26B H26D 108.1 . . ?
H26C C26B H26D 107.3 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Ni3 124.1(3) . . ?
C36B N31B Ni3 115.3(3) . . ?
C33B C32B N31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
N31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B C43B 124.8(5) . . ?
N31B C36B C43B 115.2(5) . . ?
C45B N41B N42B 114.6(8) . . ?
C45B N41B C46B 122.6(9) . . ?
N42B N41B C46B 122.5(8) . . ?
N41B N42B C43B 103.8(7) . . ?
N41B N42B Ni3 143.8(5) . . ?
C43B N42B Ni3 111.2(5) . . ?
N42B C43B C44B 109.5(8) . . ?
N42B C43B C36B 119.1(7) . . ?
C44B C43B C36B 131.1(8) . . ?
C43B C44B C45B 106.6(9) . . ?
C43B C44B H44B 126.7 . . ?
C45B C44B H44B 126.7 . . ?
N41B C45B C44B 105.4(10) . . ?
N41B C45B H45B 127.3 . . ?
C44B C45B H45B 127.3 . . ?
N41B C46B C54B 111.9(8) . . ?
N41B C46B H46C 109.2 . . ?
C54B C46B H46C 109.2 . . ?
N41B C46B H46D 109.2 . . ?
C54B C46B H46D 109.2 . . ?
H46C C46B H46D 107.9 . . ?
C52B C51B C26B 132.0(9) . . ?
C52B C51B S55B 109.3(7) . . ?
C26B C51B S55B 118.4(7) . . ?
C53B C52B C51B 117.1(10) . . ?
C53B C52B H52B 121.4 . . ?
C51B C52B H52B 121.4 . . ?
C52B C53B C54B 112.7(9) . . ?
C52B C53B H53B 123.7 . . ?
C54B C53B H53B 123.7 . . ?
C53B C54B C46B 126.0(9) . . ?
C53B C54B S55B 111.0(7) . . ?
C46B C54B S55B 122.9(8) . . ?
C51B S55B C54B 89.9(5) . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Ni2 126.0(3) . . ?
C16C N11C Ni2 113.8(2) . . ?
N11C C12C C13C 120.0 . . ?
N11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C C23C 125.0(5) . . ?
N11C C16C C23C 114.0(5) . . ?
N22C N21C C25C 111.3(7) . . ?
N22C N21C C26C 122.8(6) . . ?
C25C N21C C26C 125.5(7) . . ?
C23C N22C N21C 105.0(6) . . ?
C23C N22C Ni2 113.3(5) . . ?
N21C N22C Ni2 140.9(5) . . ?
N22C C23C C16C 119.9(7) . . ?
N22C C23C C24C 112.8(8) . . ?
C16C C23C C24C 127.2(8) . . ?
C25C C24C C23C 102.2(9) . . ?
C25C C24C H24C 128.9 . . ?
C23C C24C H24C 128.9 . . ?
N21C C25C C24C 108.5(9) . . ?
N21C C25C H25C 125.8 . . ?
C24C C25C H25C 125.8 . . ?
C51C C26C N21C 111.3(7) . . ?
C51C C26C H26E 109.4 . . ?
N21C C26C H26E 109.4 . . ?
C51C C26C H26F 109.4 . . ?
N21C C26C H26F 109.4 . . ?
H26E C26C H26F 108.0 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Ni3 125.8(3) . . ?
C36C N31C Ni3 113.6(3) . . ?
N31C C32C C33C 120.0 . . ?
N31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C35C C34C C33C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C C43C 123.6(5) . . ?
N31C C36C C43C 116.3(5) . . ?
C45C N41C N42C 111.4(7) . . ?
C45C N41C C46C 125.5(7) . . ?
N42C N41C C46C 122.7(7) . . ?
N41C N42C C43C 104.8(6) . . ?
N41C N42C Ni3 141.9(5) . . ?
C43C N42C Ni3 112.6(5) . . ?
N42C C43C C44C 112.1(7) . . ?
N42C C43C C36C 117.8(7) . . ?
C44C C43C C36C 130.0(7) . . ?
C43C C44C C45C 102.8(8) . . ?
C43C C44C H44C 128.6 . . ?
C45C C44C H44C 128.6 . . ?
N41C C45C C44C 108.9(8) . . ?
N41C C45C H45C 125.6 . . ?
C44C C45C H45C 125.6 . . ?
C54C C46C N41C 117.2(8) . . ?
C54C C46C H46E 108.0 . . ?
N41C C46C H46E 108.0 . . ?
C54C C46C H46F 108.0 . . ?
N41C C46C H46F 108.0 . . ?
H46E C46C H46F 107.3 . . ?
C52C C51C C26C 131.3(9) . . ?
C52C C51C S55C 110.5(7) . . ?
C26C C51C S55C 118.1(6) . . ?
C51C C52C C53C 114.4(9) . . ?
C51C C52C H52C 122.8 . . ?
C53C C52C H52C 122.8 . . ?
C52C C53C C54C 116.1(8) . . ?
C52C C53C H53C 122.0 . . ?
C54C C53C H53C 122.0 . . ?
C46C C54C C53C 134.1(8) . . ?
C46C C54C S55C 119.8(7) . . ?
C53C C54C S55C 106.0(6) . . ?
C54C S55C C51C 92.9(4) . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Ni3 125.0(3) . . ?
C16D N11D Ni3 115.0(3) . . ?
N11D C12D C13D 120.0 . . ?
N11D C12D H12D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C15D C16D N11D 120.0 . . ?
C15D C16D C23D 125.2(6) . . ?
N11D C16D C23D 114.8(6) . . ?
C26D N21D C25D 127.4(10) . . ?
C26D N21D N22D 122.8(9) . . ?
C25D N21D N22D 109.2(8) . . ?
C23D N22D N21D 104.5(7) . . ?
C23D N22D Ni3 114.4(6) . . ?
N21D N22D Ni3 141.0(6) . . ?
N22D C23D C16D 118.4(8) . . ?
N22D C23D C24D 111.4(9) . . ?
C16D C23D C24D 129.9(9) . . ?
C25D C24D C23D 103.8(10) . . ?
C25D C24D H24D 128.1 . . ?
C23D C24D H24D 128.1 . . ?
C24D C25D N21D 110.9(10) . . ?
C24D C25D H25D 124.5 . . ?
N21D C25D H25D 124.5 . . ?
N21D C26D C51D 113.4(9) . . ?
N21D C26D H26G 108.9 . . ?
C51D C26D H26G 108.9 . . ?
N21D C26D H26H 108.9 . . ?
C51D C26D H26H 108.9 . . ?
H26G C26D H26H 107.7 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Ni4 122.7(4) . . ?
C36D N31D Ni4 117.3(4) . . ?
N31D C32D C33D 120.0 . . ?
N31D C32D H32D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C34D C33D C32D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C34D C35D C36D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C35D C36D N31D 120.0 . . ?
C35D C36D C43D 125.4(8) . . ?
N31D C36D C43D 114.6(8) . . ?
N42D N41D C46D 122.5(11) . . ?
N42D N41D C45D 109.0(12) . . ?
C46D N41D C45D 126.5(13) . . ?
N41D N42D C43D 107.7(11) . . ?
N41D N42D Ni4 138.5(8) . . ?
C43D N42D Ni4 110.4(9) . . ?
N42D C43D C44D 111.5(15) . . ?
N42D C43D C36D 120.6(13) . . ?
C44D C43D C36D 127.6(15) . . ?
C43D C44D C45D 107.7(17) . . ?
C43D C44D H44D 126.1 . . ?
C45D C44D H44D 126.1 . . ?
C44D C45D N41D 104.0(17) . . ?
C44D C45D H45D 128.0 . . ?
N41D C45D H45D 128.0 . . ?
N41D C46D C54D 115.5(11) . . ?
N41D C46D H46G 108.4 . . ?
C54D C46D H46G 108.4 . . ?
N41D C46D H46H 108.4 . . ?
C54D C46D H46H 108.4 . . ?
H46G C46D H46H 107.5 . . ?
C52D C51D C26D 121.9(10) . . ?
C52D C51D S55D 116.3(8) . . ?
C26D C51D S55D 121.8(8) . . ?
C51D C52D C53D 108.8(10) . . ?
C51D C52D H52D 125.6 . . ?
C53D C52D H52D 125.6 . . ?
C54D C53D C52D 115.3(11) . . ?
C54D C53D H53D 122.3 . . ?
C52D C53D H53D 122.3 . . ?
C53D C54D C46D 133.0(11) . . ?
C53D C54D S55D 108.4(9) . . ?
C46D C54D S55D 118.6(9) . . ?
C51D S55D C54D 91.0(5) . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Ni4 128.1(5) . . ?
C16E N11E Ni4 111.4(5) . . ?
C13E C12E N11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
N11E C12E H12E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C23E C16E C15E 122.7(9) . . ?
C23E C16E N11E 117.3(9) . . ?
C15E C16E N11E 120.0 . . ?
N22E N21E C25E 122.7(15) . . ?
N22E N21E C26E 121.8(13) . . ?
C25E N21E C26E 114.9(14) . . ?
N21E N22E C23E 104.8(13) . . ?
N21E N22E Ni4 145.3(12) . . ?
C23E N22E Ni4 109.1(10) . . ?
C24E C23E C16E 137.6(17) . . ?
C24E C23E N22E 102.4(15) . . ?
C16E C23E N22E 120.0(13) . . ?
C23E C24E C25E 121.4(19) . . ?
C23E C24E H24E 119.3 . . ?
C25E C24E H24E 119.3 . . ?
N21E C25E C24E 88.8(16) . . ?
N21E C25E H25E 135.6 . . ?
C24E C25E H25E 135.6 . . ?
N21E C26E C51E 115.8(11) . . ?
N21E C26E H26I 108.3 . . ?
C51E C26E H26I 108.3 . . ?
N21E C26E H26J 108.3 . . ?
C51E C26E H26J 108.3 . . ?
H26I C26E H26J 107.4 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Ni1 125.9(3) . . ?
C36E N31E Ni1 114.1(3) . . ?
N31E C32E C33E 120.0 . . ?
N31E C32E H32E 120.0 . . ?
C33E C32E H32E 120.0 . . ?
C32E C33E C34E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C34E C35E C36E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C35E C36E N31E 120.0 . . ?
C35E C36E C43E 126.5(6) . . ?
N31E C36E C43E 113.5(6) . . ?
N42E N41E C45E 108.8(8) . . ?
N42E N41E C46E 123.1(9) . . ?
C45E N41E C46E 127.6(9) . . ?
C43E N42E N41E 107.5(8) . . ?
C43E N42E Ni1 113.2(7) . . ?
N41E N42E Ni1 139.1(7) . . ?
N42E C43E C36E 121.6(9) . . ?
N42E C43E C44E 109.2(9) . . ?
C36E C43E C44E 129.1(10) . . ?
C45E C44E C43E 106.7(9) . . ?
C45E C44E H44E 126.7 . . ?
C43E C44E H44E 126.7 . . ?
C44E C45E N41E 107.7(9) . . ?
C44E C45E H45E 126.1 . . ?
N41E C45E H45E 126.1 . . ?
C54E C46E N41E 111.2(9) . . ?
C54E C46E H46I 109.4 . . ?
N41E C46E H46I 109.4 . . ?
C54E C46E H46J 109.4 . . ?
N41E C46E H46J 109.4 . . ?
H46I C46E H46J 108.0 . . ?
C52E C51E C26E 127.4(13) . . ?
C52E C51E S55E 111.6(11) . . ?
C26E C51E S55E 120.3(10) . . ?
C51E C52E C53E 116.0(14) . . ?
C51E C52E H52E 122.0 . . ?
C53E C52E H52E 122.0 . . ?
C54E C53E C52E 110.5(14) . . ?
C54E C53E H53E 124.7 . . ?
C52E C53E H53E 124.7 . . ?
C53E C54E C46E 125.9(11) . . ?
C53E C54E S55E 106.9(9) . . ?
C46E C54E S55E 126.9(8) . . ?
C54E S55E C51E 94.4(6) . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Ni4 125.8(4) . . ?
C16F N11F Ni4 114.0(4) . . ?
N11F C12F C13F 120.0 . . ?
N11F C12F H12F 120.0 . . ?
C13F C12F H12F 120.0 . . ?
C14F C13F C12F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C14F C15F C16F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C15F C16F N11F 120.0 . . ?
C15F C16F C23F 121.6(6) . . ?
N11F C16F C23F 117.3(6) . . ?
N22F N21F C25F 106.6(11) . . ?
N22F N21F C26F 126.4(11) . . ?
C25F N21F C26F 126.5(12) . . ?
C23F N22F N21F 105.5(9) . . ?
C23F N22F Ni4 115.8(7) . . ?
N21F N22F Ni4 137.5(8) . . ?
C24F C23F N22F 110.1(10) . . ?
C24F C23F C16F 135.0(10) . . ?
N22F C23F C16F 113.9(9) . . ?
C25F C24F C23F 110.1(12) . . ?
C25F C24F H24F 124.9 . . ?
C23F C24F H24F 124.9 . . ?
C24F C25F N21F 107.7(14) . . ?
C24F C25F H25F 126.1 . . ?
N21F C25F H25F 126.2 . . ?
N21F C26F C51F 108.2(10) . . ?
N21F C26F H26K 110.1 . . ?
C51F C26F H26K 110.1 . . ?
N21F C26F H26L 110.0 . . ?
C51F C26F H26L 110.0 . . ?
H26K C26F H26L 108.4 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Ni1 128.7(6) . . ?
C36F N31F Ni1 110.9(6) . . ?
N31F C32F C33F 120.0 . . ?
N31F C32F H32F 120.0 . . ?
C33F C32F H32F 120.0 . . ?
C34F C33F C32F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C33F C34F C35F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C43F C36F C35F 123.7(11) . . ?
C43F C36F N31F 116.2(11) . . ?
C35F C36F N31F 120.0 . . ?
N42F N41F C45F 105.8(14) . . ?
N42F N41F C46F 129.5(12) . . ?
C45F N41F C46F 124.2(14) . . ?
N41F N42F C43F 113.2(12) . . ?
N41F N42F Ni1 141.9(10) . . ?
C43F N42F Ni1 104.7(9) . . ?
C44F C43F C36F 139(2) . . ?
C44F C43F N42F 95.3(17) . . ?
C36F C43F N42F 126.0(15) . . ?
C45F C44F C43F 123(3) . . ?
C45F C44F H44F 118.6 . . ?
C43F C44F H44F 118.6 . . ?
C44F C45F N41F 101(2) . . ?
C44F C45F H45F 129.5 . . ?
N41F C45F H45F 129.5 . . ?
C54F C46F N41F 117.7(14) . . ?
C54F C46F H46K 107.9 . . ?
N41F C46F H46K 107.9 . . ?
C54F C46F H46L 107.9 . . ?
N41F C46F H46L 107.9 . . ?
H46K C46F H46L 107.2 . . ?
C52F C51F C26F 121.4(12) . . ?
C52F C51F S55F 114.4(11) . . ?
C26F C51F S55F 123.3(9) . . ?
C53F C52F C51F 113.8(17) . . ?
C53F C52F H52F 123.1 . . ?
C51F C52F H52F 123.1 . . ?
C52F C53F C54F 115.1(19) . . ?
C52F C53F H53F 122.4 . . ?
C54F C53F H53F 122.4 . . ?
C46F C54F C53F 129.7(15) . . ?
C46F C54F S55F 123.8(12) . . ?
C53F C54F S55F 106.2(12) . . ?
C51F S55F C54F 90.3(6) . . ?
F14 B11 F14 117.8(16) 3 . ?
F14 B11 F13 108.2(8) 3 . ?
F14 B11 F13 108.2(8) . . ?
F14 B11 F12 106.3(9) 3 . ?
F14 B11 F12 106.3(9) . . ?
F13 B11 F12 109.8(13) . . ?
F24 B21 F23 115.9(10) . . ?
F24 B21 F25 111.9(10) . . ?
F23 B21 F25 107.3(10) . . ?
F24 B21 F22 107.7(10) . . ?
F23 B21 F22 105.4(9) . . ?
F25 B21 F22 108.4(10) . . ?
F32 B31 F33 109.3(9) . . ?
F32 B31 F35 110.1(9) . . ?
F33 B31 F35 109.7(9) . . ?
F32 B31 F34 108.9(9) . . ?
F33 B31 F34 110.4(10) . . ?
F35 B31 F34 108.4(9) . . ?
F43 B41 F44 110.1(11) . . ?
F43 B41 F45 110.8(11) . . ?
F44 B41 F45 111.9(11) . . ?
F43 B41 F42 109.6(11) . . ?
F44 B41 F42 107.2(11) . . ?
F45 B41 F42 107.1(11) . . ?
F55 B51 F52 113.1(14) . . ?
F55 B51 F53 111.9(14) . . ?
F52 B51 F53 108.9(13) . . ?
F55 B51 F54 103.5(13) . . ?
F52 B51 F54 109.4(13) . . ?
F53 B51 F54 109.8(13) . . ?
C12S C11S H11A 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N13S C12S C11S 175.2(14) . . ?
C12S N13S H21A 109.5 . . ?
C12S N13S H21B 109.5 . . ?
H21A N13S H21B 109.5 . . ?
C12S N13S H21C 109.5 . . ?
H21A N13S H21C 109.5 . . ?
H21B N13S H21C 109.5 . . ?
N23S C22S C21S 175(3) . . ?
C32S C31S H31A 109.5 . . ?
C32S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
C32S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
N33S C32S C31S 171.6(16) . . ?
C42S C41S H41A 109.5 . . ?
C42S C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
C42S C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
N43S C42S C41S 164(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N42E Ni1 N11A C12A 109.2(17) . . . . ?
N22A Ni1 N11A C12A 173.2(6) . . . . ?
N42F Ni1 N11A C12A -16.1(6) . . . . ?
N31F Ni1 N11A C12A -97.8(6) . . . . ?
N31E Ni1 N11A C12A 81.3(6) . . . . ?
N42E Ni1 N11A C16A -65.7(19) . . . . ?
N22A Ni1 N11A C16A -1.8(5) . . . . ?
N42F Ni1 N11A C16A 169.0(6) . . . . ?
N31F Ni1 N11A C16A 87.3(6) . . . . ?
N31E Ni1 N11A C16A -93.7(5) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Ni1 N11A C12A C13A -174.6(7) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C14A C15A C16A C23A 178.6(11) . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Ni1 N11A C16A C15A 175.2(6) . . . . ?
C12A N11A C16A C23A -178.6(11) . . . . ?
Ni1 N11A C16A C23A -3.3(10) . . . . ?
C25A N21A N22A C23A -0.6(14) . . . . ?
C26A N21A N22A C23A -169.1(11) . . . . ?
C25A N21A N22A Ni1 -158.2(12) . . . . ?
C26A N21A N22A Ni1 33(2) . . . . ?
N11A Ni1 N22A N21A 161.5(15) . . . . ?
N42E Ni1 N22A N21A -29.3(14) . . . . ?
N42F Ni1 N22A N21A 111(2) . . . . ?
N31F Ni1 N22A N21A 74.3(14) . . . . ?
N31E Ni1 N22A N21A -107.0(14) . . . . ?
N11A Ni1 N22A C23A 6.8(10) . . . . ?
N42E Ni1 N22A C23A 175.9(10) . . . . ?
N42F Ni1 N22A C23A -44(3) . . . . ?
N31F Ni1 N22A C23A -80.5(10) . . . . ?
N31E Ni1 N22A C23A 98.3(10) . . . . ?
N21A N22A C23A C24A 0.1(17) . . . . ?
Ni1 N22A C23A C24A 164.9(13) . . . . ?
N21A N22A C23A C16A -174.8(11) . . . . ?
Ni1 N22A C23A C16A -10.0(15) . . . . ?
C15A C16A C23A C24A 17(2) . . . . ?
N11A C16A C23A C24A -164.8(18) . . . . ?
C15A C16A C23A N22A -170.0(8) . . . . ?
N11A C16A C23A N22A 8.6(15) . . . . ?
N22A C23A C24A C25A 1(2) . . . . ?
C16A C23A C24A C25A 173.7(16) . . . . ?
C23A C24A C25A N21A -1(2) . . . . ?
N22A N21A C25A C24A 1.0(18) . . . . ?
C26A N21A C25A C24A 168.3(14) . . . . ?
N22A N21A C26A C51A 74.6(13) . . . . ?
C25A N21A C26A C51A -92.2(15) . . . . ?
N42A Ni2 N31A C32A -179.6(4) . . . . ?
N11B Ni2 N31A C32A -87.3(4) . . . . ?
N22C Ni2 N31A C32A 98.6(15) . . . . ?
N11C Ni2 N31A C32A 91.5(4) . . . . ?
N22B Ni2 N31A C32A -9.6(4) . . . . ?
N42A Ni2 N31A C36A -3.6(4) . . . . ?
N11B Ni2 N31A C36A 88.6(3) . . . . ?
N22C Ni2 N31A C36A -85.4(15) . . . . ?
N11C Ni2 N31A C36A -92.6(3) . . . . ?
N22B Ni2 N31A C36A 166.4(4) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Ni2 N31A C32A C33A 175.7(5) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C34A C35A C36A C43A -177.1(8) . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Ni2 N31A C36A C35A -176.2(4) . . . . ?
C32A N31A C36A C43A 177.3(7) . . . . ?
Ni2 N31A C36A C43A 1.1(6) . . . . ?
C45A N41A N42A C43A -2.3(9) . . . . ?
C46A N41A N42A C43A -172.4(8) . . . . ?
C45A N41A N42A Ni2 -170.5(7) . . . . ?
C46A N41A N42A Ni2 19.4(13) . . . . ?
N31A Ni2 N42A C43A 5.9(6) . . . . ?
N11B Ni2 N42A C43A -82.6(7) . . . . ?
N22C Ni2 N42A C43A 177.2(6) . . . . ?
N11C Ni2 N42A C43A 99.6(7) . . . . ?
N22B Ni2 N42A C43A -39.3(15) . . . . ?
N31A Ni2 N42A N41A 173.2(9) . . . . ?
N11B Ni2 N42A N41A 84.8(9) . . . . ?
N22C Ni2 N42A N41A -15.5(9) . . . . ?
N11C Ni2 N42A N41A -93.1(8) . . . . ?
N22B Ni2 N42A N41A 128.0(11) . . . . ?
N41A N42A C43A C44A 3.7(11) . . . . ?
Ni2 N42A C43A C44A 175.1(6) . . . . ?
N41A N42A C43A C36A -178.6(7) . . . . ?
Ni2 N42A C43A C36A -7.2(11) . . . . ?
C35A C36A C43A N42A -178.7(6) . . . . ?
N31A C36A C43A N42A 4.1(10) . . . . ?
C35A C36A C43A C44A -1.5(13) . . . . ?
N31A C36A C43A C44A -178.7(8) . . . . ?
N42A C43A C44A C45A -3.6(11) . . . . ?
C36A C43A C44A C45A 179.1(9) . . . . ?
C43A C44A C45A N41A 1.9(10) . . . . ?
N42A N41A C45A C44A 0.2(10) . . . . ?
C46A N41A C45A C44A 169.9(8) . . . . ?
C45A N41A C46A C54A -62.7(12) . . . . ?
N42A N41A C46A C54A 105.4(10) . . . . ?
N21A C26A C51A C52A -6.9(16) . . . . ?
N21A C26A C51A S55A 170.0(8) . . . . ?
C26A C51A C52A C53A 174.3(11) . . . . ?
S55A C51A C52A C53A -2.7(13) . . . . ?
C51A C52A C53A C54A 3.9(14) . . . . ?
C52A C53A C54A C46A -176.5(10) . . . . ?
C52A C53A C54A S55A -3.2(12) . . . . ?
N41A C46A C54A C53A 89.4(12) . . . . ?
N41A C46A C54A S55A -83.0(10) . . . . ?
C52A C51A S55A C54A 0.7(9) . . . . ?
C26A C51A S55A C54A -176.7(9) . . . . ?
C53A C54A S55A C51A 1.3(8) . . . . ?
C46A C54A S55A C51A 175.0(9) . . . . ?
N31A Ni2 N11B C12B -90.3(4) . . . . ?
N42A Ni2 N11B C12B -12.5(4) . . . . ?
N22C Ni2 N11B C12B 88.8(4) . . . . ?
N11C Ni2 N11B C12B 116(4) . . . . ?
N22B Ni2 N11B C12B 177.4(5) . . . . ?
N31A Ni2 N11B C16B 91.5(3) . . . . ?
N42A Ni2 N11B C16B 169.3(4) . . . . ?
N22C Ni2 N11B C16B -89.4(3) . . . . ?
N11C Ni2 N11B C16B -62(5) . . . . ?
N22B Ni2 N11B C16B -0.9(3) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Ni2 N11B C12B C13B -178.1(4) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C14B C15B C16B C23B -178.0(9) . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Ni2 N11B C16B C15B 178.3(4) . . . . ?
C12B N11B C16B C23B 178.3(8) . . . . ?
Ni2 N11B C16B C23B -3.4(7) . . . . ?
C25B N21B N22B C23B -6.5(10) . . . . ?
C26B N21B N22B C23B -175.3(8) . . . . ?
C25B N21B N22B Ni2 -169.5(7) . . . . ?
C26B N21B N22B Ni2 21.7(14) . . . . ?
N31A Ni2 N22B C23B -83.3(7) . . . . ?
N42A Ni2 N22B C23B -39.3(14) . . . . ?
N11B Ni2 N22B C23B 5.2(6) . . . . ?
N22C Ni2 N22B C23B 104.9(7) . . . . ?
N11C Ni2 N22B C23B -177.3(6) . . . . ?
N31A Ni2 N22B N21B 79.2(9) . . . . ?
N42A Ni2 N22B N21B 123.2(12) . . . . ?
N11B Ni2 N22B N21B 167.7(9) . . . . ?
N22C Ni2 N22B N21B -92.5(9) . . . . ?
N11C Ni2 N22B N21B -14.8(9) . . . . ?
N21B N22B C23B C16B -177.8(9) . . . . ?
Ni2 N22B C23B C16B -9.5(12) . . . . ?
N21B N22B C23B C24B 5.4(11) . . . . ?
Ni2 N22B C23B C24B 173.8(6) . . . . ?
C15B C16B C23B N22B -173.0(7) . . . . ?
N11B C16B C23B N22B 8.9(12) . . . . ?
C15B C16B C23B C24B 3.2(14) . . . . ?
N11B C16B C23B C24B -174.9(9) . . . . ?
N22B C23B C24B C25B -2.5(11) . . . . ?
C16B C23B C24B C25B -179.1(10) . . . . ?
N22B N21B C25B C24B 4.9(11) . . . . ?
C26B N21B C25B C24B 173.3(9) . . . . ?
C23B C24B C25B N21B -1.4(11) . . . . ?
N22B N21B C26B C51B 85.6(11) . . . . ?
C25B N21B C26B C51B -81.7(12) . . . . ?
N31C Ni3 N31B C32B -174(3) . . . . ?
N42C Ni3 N31B C32B 89.3(4) . . . . ?
N22D Ni3 N31B C32B -78.8(4) . . . . ?
N11D Ni3 N31B C32B -1.4(4) . . . . ?
N42B Ni3 N31B C32B -177.6(4) . . . . ?
N31C Ni3 N31B C36B -4(3) . . . . ?
N42C Ni3 N31B C36B -100.0(4) . . . . ?
N22D Ni3 N31B C36B 91.9(4) . . . . ?
N11D Ni3 N31B C36B 169.3(4) . . . . ?
N42B Ni3 N31B C36B -6.9(3) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Ni3 N31B C32B C33B 170.3(4) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C34B C35B C36B C43B -177.2(7) . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Ni3 N31B C36B C35B -171.1(4) . . . . ?
C32B N31B C36B C43B 177.4(7) . . . . ?
Ni3 N31B C36B C43B 6.4(6) . . . . ?
C45B N41B N42B C43B 2.2(10) . . . . ?
C46B N41B N42B C43B 176.8(8) . . . . ?
C45B N41B N42B Ni3 -162.6(8) . . . . ?
C46B N41B N42B Ni3 12.0(14) . . . . ?
N31B Ni3 N42B N41B 170.5(9) . . . . ?
N31C Ni3 N42B N41B -9.3(9) . . . . ?
N42C Ni3 N42B N41B -89.4(9) . . . . ?
N22D Ni3 N42B N41B 81.4(9) . . . . ?
N11D Ni3 N42B N41B 140.3(17) . . . . ?
N31B Ni3 N42B C43B 6.3(5) . . . . ?
N31C Ni3 N42B C43B -173.5(5) . . . . ?
N42C Ni3 N42B C43B 106.4(6) . . . . ?
N22D Ni3 N42B C43B -82.8(6) . . . . ?
N11D Ni3 N42B C43B -24(2) . . . . ?
N41B N42B C43B C44B -0.5(9) . . . . ?
Ni3 N42B C43B C44B 169.9(6) . . . . ?
N41B N42B C43B C36B -175.5(7) . . . . ?
Ni3 N42B C43B C36B -5.1(9) . . . . ?
C35B C36B C43B N42B 176.7(6) . . . . ?
N31B C36B C43B N42B -0.6(10) . . . . ?
C35B C36B C43B C44B 3.0(13) . . . . ?
N31B C36B C43B C44B -174.3(9) . . . . ?
N42B C43B C44B C45B -1.2(11) . . . . ?
C36B C43B C44B C45B 173.0(9) . . . . ?
N42B N41B C45B C44B -3.0(12) . . . . ?
C46B N41B C45B C44B -177.6(9) . . . . ?
C43B C44B C45B N41B 2.4(11) . . . . ?
C45B N41B C46B C54B -71.0(12) . . . . ?
N42B N41B C46B C54B 114.8(9) . . . . ?
N21B C26B C51B C52B -163.7(9) . . . . ?
N21B C26B C51B S55B 23.7(11) . . . . ?
C26B C51B C52B C53B -174.3(10) . . . . ?
S55B C51B C52B C53B -1.2(11) . . . . ?
C51B C52B C53B C54B 1.9(13) . . . . ?
C52B C53B C54B C46B -178.5(10) . . . . ?
C52B C53B C54B S55B -1.7(11) . . . . ?
N41B C46B C54B C53B 107.2(11) . . . . ?
N41B C46B C54B S55B -69.2(11) . . . . ?
C52B C51B S55B C54B 0.1(7) . . . . ?
C26B C51B S55B C54B 174.3(8) . . . . ?
C53B C54B S55B C51B 0.9(8) . . . . ?
C46B C54B S55B C51B 177.8(9) . . . . ?
N31A Ni2 N11C C12C 12.4(4) . . . . ?
N42A Ni2 N11C C12C -65.4(4) . . . . ?
N11B Ni2 N11C C12C 166(4) . . . . ?
N22C Ni2 N11C C12C -166.5(4) . . . . ?
N22B Ni2 N11C C12C 105.2(4) . . . . ?
N31A Ni2 N11C C16C -172.7(3) . . . . ?
N42A Ni2 N11C C16C 109.5(3) . . . . ?
N11B Ni2 N11C C16C -19(5) . . . . ?
N22C Ni2 N11C C16C 8.4(3) . . . . ?
N22B Ni2 N11C C16C -80.0(3) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Ni2 N11C C12C C13C 174.6(4) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C14C C15C C16C C23C -167.9(7) . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Ni2 N11C C16C C15C -175.2(4) . . . . ?
C12C N11C C16C C23C 169.2(6) . . . . ?
Ni2 N11C C16C C23C -6.0(6) . . . . ?
C25C N21C N22C C23C -1.6(9) . . . . ?
C26C N21C N22C C23C 171.4(7) . . . . ?
C25C N21C N22C Ni2 166.6(7) . . . . ?
C26C N21C N22C Ni2 -20.5(12) . . . . ?
N31A Ni2 N22C C23C -16.9(18) . . . . ?
N42A Ni2 N22C C23C -97.0(6) . . . . ?
N11B Ni2 N22C C23C 169.1(6) . . . . ?
N11C Ni2 N22C C23C -9.6(6) . . . . ?
N22B Ni2 N22C C23C 91.4(6) . . . . ?
N31A Ni2 N22C N21C 175.6(12) . . . . ?
N42A Ni2 N22C N21C 95.5(8) . . . . ?
N11B Ni2 N22C N21C 1.6(8) . . . . ?
N11C Ni2 N22C N21C -177.2(8) . . . . ?
N22B Ni2 N22C N21C -76.2(8) . . . . ?
N21C N22C C23C C16C -178.3(7) . . . . ?
Ni2 N22C C23C C16C 9.8(10) . . . . ?
N21C N22C C23C C24C 4.5(10) . . . . ?
Ni2 N22C C23C C24C -167.4(6) . . . . ?
C15C C16C C23C N22C 166.0(6) . . . . ?
N11C C16C C23C N22C -2.6(10) . . . . ?
C15C C16C C23C C24C -17.2(12) . . . . ?
N11C C16C C23C C24C 174.2(8) . . . . ?
N22C C23C C24C C25C -5.5(11) . . . . ?
C16C C23C C24C C25C 177.5(8) . . . . ?
N22C N21C C25C C24C -1.9(10) . . . . ?
C26C N21C C25C C24C -174.6(8) . . . . ?
C23C C24C C25C N21C 4.2(10) . . . . ?
N22C N21C C26C C51C 133.5(7) . . . . ?
C25C N21C C26C C51C -54.6(11) . . . . ?
N31B Ni3 N31C C32C 77(3) . . . . ?
N42C Ni3 N31C C32C 174.1(4) . . . . ?
N22D Ni3 N31C C32C -18.7(4) . . . . ?
N11D Ni3 N31C C32C -96.1(4) . . . . ?
N42B Ni3 N31C C32C 80.1(4) . . . . ?
N31B Ni3 N31C C36C -94(3) . . . . ?
N42C Ni3 N31C C36C 3.2(3) . . . . ?
N22D Ni3 N31C C36C 170.4(3) . . . . ?
N11D Ni3 N31C C36C 93.0(3) . . . . ?
N42B Ni3 N31C C36C -90.8(3) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Ni3 N31C C32C C33C -170.4(4) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C34C C35C C36C C43C 176.1(7) . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Ni3 N31C C36C C35C 171.5(4) . . . . ?
C32C N31C C36C C43C -176.4(6) . . . . ?
Ni3 N31C C36C C43C -4.9(5) . . . . ?
C45C N41C N42C C43C -2.4(9) . . . . ?
C46C N41C N42C C43C -176.3(7) . . . . ?
C45C N41C N42C Ni3 -171.0(7) . . . . ?
C46C N41C N42C Ni3 15.2(13) . . . . ?
N31B Ni3 N42C N41C -17.6(9) . . . . ?
N31C Ni3 N42C N41C 167.0(9) . . . . ?
N22D Ni3 N42C N41C 116.4(11) . . . . ?
N11D Ni3 N42C N41C 77.2(9) . . . . ?
N42B Ni3 N42C N41C -97.0(8) . . . . ?
N31B Ni3 N42C C43C 174.4(5) . . . . ?
N31C Ni3 N42C C43C -1.0(5) . . . . ?
N22D Ni3 N42C C43C -51.6(12) . . . . ?
N11D Ni3 N42C C43C -90.7(6) . . . . ?
N42B Ni3 N42C C43C 95.0(6) . . . . ?
N41C N42C C43C C44C 2.2(9) . . . . ?
Ni3 N42C C43C C44C 174.6(6) . . . . ?
N41C N42C C43C C36C -173.7(6) . . . . ?
Ni3 N42C C43C C36C -1.3(9) . . . . ?
C35C C36C C43C N42C -172.1(5) . . . . ?
N31C C36C C43C N42C 4.2(9) . . . . ?
C35C C36C C43C C44C 12.9(11) . . . . ?
N31C C36C C43C C44C -170.8(7) . . . . ?
N42C C43C C44C C45C -1.1(9) . . . . ?
C36C C43C C44C C45C 174.1(8) . . . . ?
N42C N41C C45C C44C 1.8(10) . . . . ?
C46C N41C C45C C44C 175.5(8) . . . . ?
C43C C44C C45C N41C -0.4(9) . . . . ?
C45C N41C C46C C54C -93.5(11) . . . . ?
N42C N41C C46C C54C 79.5(10) . . . . ?
N21C C26C C51C C52C 110.3(11) . . . . ?
N21C C26C C51C S55C -64.9(8) . . . . ?
C26C C51C C52C C53C -177.0(9) . . . . ?
S55C C51C C52C C53C -1.6(11) . . . . ?
C51C C52C C53C C54C -1.0(13) . . . . ?
N41C C46C C54C C53C -144.9(10) . . . . ?
N41C C46C C54C S55C 34.2(11) . . . . ?
C52C C53C C54C C46C -177.8(10) . . . . ?
C52C C53C C54C S55C 3.0(10) . . . . ?
C46C C54C S55C C51C 177.5(8) . . . . ?
C53C C54C S55C C51C -3.2(6) . . . . ?
C52C C51C S55C C54C 2.8(7) . . . . ?
C26C C51C S55C C54C 178.9(7) . . . . ?
N31B Ni3 N11D C12D 90.4(4) . . . . ?
N31C Ni3 N11D C12D -90.2(4) . . . . ?
N42C Ni3 N11D C12D -10.6(5) . . . . ?
N22D Ni3 N11D C12D -179.9(5) . . . . ?
N42B Ni3 N11D C12D 120.0(19) . . . . ?
N31B Ni3 N11D C16D -88.5(4) . . . . ?
N31C Ni3 N11D C16D 90.9(4) . . . . ?
N42C Ni3 N11D C16D 170.5(4) . . . . ?
N22D Ni3 N11D C16D 1.2(4) . . . . ?
N42B Ni3 N11D C16D -59(2) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Ni3 N11D C12D C13D -178.9(5) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C14D C15D C16D C23D -177.8(9) . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Ni3 N11D C16D C15D 179.0(5) . . . . ?
C12D N11D C16D C23D 178.0(8) . . . . ?
Ni3 N11D C16D C23D -3.0(7) . . . . ?
C26D N21D N22D C23D -167.4(10) . . . . ?
C25D N21D N22D C23D 4.0(10) . . . . ?
C26D N21D N22D Ni3 17.8(15) . . . . ?
C25D N21D N22D Ni3 -170.9(8) . . . . ?
N31B Ni3 N22D C23D 95.7(7) . . . . ?
N31C Ni3 N22D C23D -88.9(7) . . . . ?
N42C Ni3 N22D C23D -39.4(13) . . . . ?
N11D Ni3 N22D C23D 0.9(6) . . . . ?
N42B Ni3 N22D C23D 174.3(6) . . . . ?
N31B Ni3 N22D N21D -89.8(10) . . . . ?
N31C Ni3 N22D N21D 85.6(10) . . . . ?
N42C Ni3 N22D N21D 135.1(10) . . . . ?
N11D Ni3 N22D N21D 175.4(10) . . . . ?
N42B Ni3 N22D N21D -11.3(10) . . . . ?
N21D N22D C23D C16D -179.4(8) . . . . ?
Ni3 N22D C23D C16D -2.9(11) . . . . ?
N21D N22D C23D C24D -5.5(11) . . . . ?
Ni3 N22D C23D C24D 170.9(7) . . . . ?
C15D C16D C23D N22D -178.2(7) . . . . ?
N11D C16D C23D N22D 4.0(11) . . . . ?
C15D C16D C23D C24D 9.3(14) . . . . ?
N11D C16D C23D C24D -168.6(9) . . . . ?
N22D C23D C24D C25D 4.9(12) . . . . ?
C16D C23D C24D C25D 177.9(10) . . . . ?
C23D C24D C25D N21D -2.2(12) . . . . ?
C26D N21D C25D C24D 169.8(11) . . . . ?
N22D N21D C25D C24D -1.0(12) . . . . ?
C25D N21D C26D C51D -81.3(13) . . . . ?
N22D N21D C26D C51D 88.4(12) . . . . ?
N11F Ni4 N31D C32D 84.2(5) . . . . ?
N11E Ni4 N31D C32D -96.1(5) . . . . ?
N22E Ni4 N31D C32D -15.1(6) . . . . ?
N22F Ni4 N31D C32D 124.7(18) . . . . ?
N42D Ni4 N31D C32D 175.0(6) . . . . ?
N11F Ni4 N31D C36D -94.1(5) . . . . ?
N11E Ni4 N31D C36D 85.6(5) . . . . ?
N22E Ni4 N31D C36D 166.6(6) . . . . ?
N22F Ni4 N31D C36D -54(2) . . . . ?
N42D Ni4 N31D C36D -3.3(5) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Ni4 N31D C32D C33D -178.3(6) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C34D C35D C36D C43D 178.4(11) . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Ni4 N31D C36D C35D 178.4(6) . . . . ?
C32D N31D C36D C43D -178.6(10) . . . . ?
Ni4 N31D C36D C43D -0.2(10) . . . . ?
C46D N41D N42D C43D -167.6(12) . . . . ?
C45D N41D N42D C43D -2.6(16) . . . . ?
C46D N41D N42D Ni4 36.5(19) . . . . ?
C45D N41D N42D Ni4 -158.6(11) . . . . ?
N11F Ni4 N42D N41D -105.0(12) . . . . ?
N11E Ni4 N42D N41D 73.5(12) . . . . ?
N22E Ni4 N42D N41D 101(2) . . . . ?
N31D Ni4 N42D N41D 162.1(13) . . . . ?
N22F Ni4 N42D N41D -26.4(12) . . . . ?
N11F Ni4 N42D C43D 99.5(9) . . . . ?
N11E Ni4 N42D C43D -82.0(10) . . . . ?
N22E Ni4 N42D C43D -55(3) . . . . ?
N31D Ni4 N42D C43D 6.5(9) . . . . ?
N22F Ni4 N42D C43D 178.1(9) . . . . ?
N41D N42D C43D C44D 1.6(18) . . . . ?
Ni4 N42D C43D C44D 164.9(12) . . . . ?
N41D N42D C43D C36D -172.4(12) . . . . ?
Ni4 N42D C43D C36D -9.2(16) . . . . ?
C35D C36D C43D N42D -171.6(10) . . . . ?
N31D C36D C43D N42D 6.8(17) . . . . ?
C35D C36D C43D C44D 15(2) . . . . ?
N31D C36D C43D C44D -166.1(15) . . . . ?
N42D C43D C44D C45D 0(2) . . . . ?
C36D C43D C44D C45D 173.7(15) . . . . ?
C43D C44D C45D N41D -2(2) . . . . ?
N42D N41D C45D C44D 2.7(18) . . . . ?
C46D N41D C45D C44D 166.9(13) . . . . ?
N42D N41D C46D C54D 108.1(13) . . . . ?
C45D N41D C46D C54D -54.1(19) . . . . ?
N21D C26D C51D C52D -15.1(15) . . . . ?
N21D C26D C51D S55D 163.6(8) . . . . ?
C26D C51D C52D C53D -179.0(10) . . . . ?
S55D C51D C52D C53D 2.2(13) . . . . ?
C51D C52D C53D C54D -3.7(15) . . . . ?
C52D C53D C54D C46D -177.9(12) . . . . ?
C52D C53D C54D S55D 3.5(13) . . . . ?
N41D C46D C54D C53D 102.0(16) . . . . ?
N41D C46D C54D S55D -79.5(13) . . . . ?
C52D C51D S55D C54D -0.3(9) . . . . ?
C26D C51D S55D C54D -179.0(9) . . . . ?
C53D C54D S55D C51D -1.8(9) . . . . ?
C46D C54D S55D C51D 179.4(9) . . . . ?
N11F Ni4 N11E C12E 93(14) . . . . ?
N22E Ni4 N11E C12E -173.1(8) . . . . ?
N31D Ni4 N11E C12E -74.9(7) . . . . ?
N22F Ni4 N11E C12E 97.9(7) . . . . ?
N42D Ni4 N11E C12E 1.6(7) . . . . ?
N11F Ni4 N11E C16E -95(14) . . . . ?
N22E Ni4 N11E C16E -0.8(6) . . . . ?
N31D Ni4 N11E C16E 97.4(5) . . . . ?
N22F Ni4 N11E C16E -89.8(6) . . . . ?
N42D Ni4 N11E C16E 173.9(6) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Ni4 N11E C12E C13E 171.7(7) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E C23E -179.2(13) . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C23E 179.2(12) . . . . ?
Ni4 N11E C16E C23E 6.2(11) . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Ni4 N11E C16E C15E -173.0(6) . . . . ?
C25E N21E N22E C23E 1(2) . . . . ?
C26E N21E N22E C23E 171.1(13) . . . . ?
C25E N21E N22E Ni4 168.9(16) . . . . ?
C26E N21E N22E Ni4 -21(3) . . . . ?
N11F Ni4 N22E N21E 7(2) . . . . ?
N11E Ni4 N22E N21E -172(2) . . . . ?
N31D Ni4 N22E N21E 101(2) . . . . ?
N22F Ni4 N22E N21E -72(2) . . . . ?
N42D Ni4 N22E N21E 161.0(18) . . . . ?
N11F Ni4 N22E C23E 174.4(9) . . . . ?
N11E Ni4 N22E C23E -4.2(10) . . . . ?
N31D Ni4 N22E C23E -91.1(10) . . . . ?
N22F Ni4 N22E C23E 95.9(10) . . . . ?
N42D Ni4 N22E C23E -32(3) . . . . ?
C15E C16E C23E C24E -8(3) . . . . ?
N11E C16E C23E C24E 173(2) . . . . ?
C15E C16E C23E N22E 168.4(10) . . . . ?
N11E C16E C23E N22E -10.8(18) . . . . ?
N21E N22E C23E C24E -0.4(18) . . . . ?
Ni4 N22E C23E C24E -173.0(12) . . . . ?
N21E N22E C23E C16E -178.0(14) . . . . ?
Ni4 N22E C23E C16E 9.3(17) . . . . ?
C16E C23E C24E C25E 176.6(18) . . . . ?
N22E C23E C24E C25E 0(2) . . . . ?
N22E N21E C25E C24E -1(2) . . . . ?
C26E N21E C25E C24E -171.7(13) . . . . ?
C23E C24E C25E N21E 1(2) . . . . ?
N22E N21E C26E C51E 128.8(15) . . . . ?
C25E N21E C26E C51E -60.6(18) . . . . ?
N11A Ni1 N31E C32E -6.3(5) . . . . ?
N42E Ni1 N31E C32E 179.4(5) . . . . ?
N22A Ni1 N31E C32E -84.1(5) . . . . ?
N42F Ni1 N31E C32E 88.5(5) . . . . ?
N31F Ni1 N31E C32E 35(14) . . . . ?
N11A Ni1 N31E C36E 175.3(4) . . . . ?
N42E Ni1 N31E C36E 1.0(4) . . . . ?
N22A Ni1 N31E C36E 97.5(4) . . . . ?
N42F Ni1 N31E C36E -89.9(5) . . . . ?
N31F Ni1 N31E C36E -144(14) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Ni1 N31E C32E C33E -178.3(5) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C34E C35E C36E C43E -178.1(9) . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Ni1 N31E C36E C35E 178.5(5) . . . . ?
C32E N31E C36E C43E 178.3(8) . . . . ?
Ni1 N31E C36E C43E -3.2(7) . . . . ?
C45E N41E N42E C43E -3.1(11) . . . . ?
C46E N41E N42E C43E -175.0(10) . . . . ?
C45E N41E N42E Ni1 -177.2(8) . . . . ?
C46E N41E N42E Ni1 10.8(16) . . . . ?
N11A Ni1 N42E C43E -27(2) . . . . ?
N22A Ni1 N42E C43E -89.4(8) . . . . ?
N42F Ni1 N42E C43E 98.3(8) . . . . ?
N31F Ni1 N42E C43E -179.4(7) . . . . ?
N31E Ni1 N42E C43E 1.4(7) . . . . ?
N11A Ni1 N42E N41E 146.7(15) . . . . ?
N22A Ni1 N42E N41E 84.6(11) . . . . ?
N42F Ni1 N42E N41E -87.8(11) . . . . ?
N31F Ni1 N42E N41E -5.5(11) . . . . ?
N31E Ni1 N42E N41E 175.4(11) . . . . ?
N41E N42E C43E C36E -179.8(9) . . . . ?
Ni1 N42E C43E C36E -3.9(13) . . . . ?
N41E N42E C43E C44E 2.7(12) . . . . ?
Ni1 N42E C43E C44E 178.5(7) . . . . ?
C35E C36E C43E N42E -176.9(8) . . . . ?
N31E C36E C43E N42E 4.8(13) . . . . ?
C35E C36E C43E C44E 0.1(16) . . . . ?
N31E C36E C43E C44E -178.1(9) . . . . ?
N42E C43E C44E C45E -1.2(12) . . . . ?
C36E C43E C44E C45E -178.6(11) . . . . ?
C43E C44E C45E N41E -0.7(11) . . . . ?
N42E N41E C45E C44E 2.3(11) . . . . ?
C46E N41E C45E C44E 173.8(10) . . . . ?
N42E N41E C46E C54E 87.9(12) . . . . ?
C45E N41E C46E C54E -82.6(13) . . . . ?
N21E C26E C51E C52E 108.1(17) . . . . ?
N21E C26E C51E S55E -61.4(16) . . . . ?
C26E C51E C52E C53E -177.7(14) . . . . ?
S55E C51E C52E C53E -7.4(17) . . . . ?
C51E C52E C53E C54E 6.8(19) . . . . ?
C52E C53E C54E C46E -177.0(11) . . . . ?
C52E C53E C54E S55E -2.7(15) . . . . ?
N41E C46E C54E C53E -153.0(12) . . . . ?
N41E C46E C54E S55E 33.9(14) . . . . ?
C53E C54E S55E C51E -0.9(11) . . . . ?
C46E C54E S55E C51E 173.3(11) . . . . ?
C52E C51E S55E C54E 4.9(12) . . . . ?
C26E C51E S55E C54E 175.9(11) . . . . ?
N11E Ni4 N11F C12F 175(100) . . . . ?
N22E Ni4 N11F C12F 80.8(6) . . . . ?
N31D Ni4 N11F C12F -17.7(5) . . . . ?
N22F Ni4 N11F C12F 169.6(6) . . . . ?
N42D Ni4 N11F C12F -94.2(5) . . . . ?
N11E Ni4 N11F C16F -1(14) . . . . ?
N22E Ni4 N11F C16F -94.7(5) . . . . ?
N31D Ni4 N11F C16F 166.8(4) . . . . ?
N22F Ni4 N11F C16F -5.9(4) . . . . ?
N42D Ni4 N11F C16F 90.3(4) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Ni4 N11F C12F C13F -175.3(6) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C14F C15F C16F C23F 167.9(9) . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Ni4 N11F C16F C15F 175.8(5) . . . . ?
C12F N11F C16F C23F -168.4(9) . . . . ?
Ni4 N11F C16F C23F 7.4(8) . . . . ?
C25F N21F N22F C23F 0.2(12) . . . . ?
C26F N21F N22F C23F -171.5(11) . . . . ?
C25F N21F N22F Ni4 -166.0(9) . . . . ?
C26F N21F N22F Ni4 22.3(18) . . . . ?
N11F Ni4 N22F C23F 4.0(7) . . . . ?
N11E Ni4 N22F C23F -175.9(8) . . . . ?
N22E Ni4 N22F C23F 102.8(8) . . . . ?
N31D Ni4 N22F C23F -37(2) . . . . ?
N42D Ni4 N22F C23F -86.3(8) . . . . ?
N11F Ni4 N22F N21F 169.2(12) . . . . ?
N11E Ni4 N22F N21F -10.6(12) . . . . ?
N22E Ni4 N22F N21F -92.0(12) . . . . ?
N31D Ni4 N22F N21F 127.8(17) . . . . ?
N42D Ni4 N22F N21F 78.9(11) . . . . ?
N21F N22F C23F C24F -0.7(12) . . . . ?
Ni4 N22F C23F C24F 169.0(8) . . . . ?
N21F N22F C23F C16F -171.0(9) . . . . ?
Ni4 N22F C23F C16F -1.3(12) . . . . ?
C15F C16F C23F C24F 20.8(17) . . . . ?
N11F C16F C23F C24F -171.0(11) . . . . ?
C15F C16F C23F N22F -172.2(7) . . . . ?
N11F C16F C23F N22F -4.0(12) . . . . ?
N22F C23F C24F C25F 1.0(15) . . . . ?
C16F C23F C24F C25F 168.3(13) . . . . ?
C23F C24F C25F N21F -0.8(16) . . . . ?
N22F N21F C25F C24F 0.3(15) . . . . ?
C26F N21F C25F C24F 172.1(12) . . . . ?
N22F N21F C26F C51F 86.0(14) . . . . ?
C25F N21F C26F C51F -84.1(15) . . . . ?
N11A Ni1 N31F C32F -81.0(7) . . . . ?
N42E Ni1 N31F C32F 93.5(7) . . . . ?
N22A Ni1 N31F C32F -3.2(7) . . . . ?
N42F Ni1 N31F C32F -176.0(8) . . . . ?
N31E Ni1 N31F C32F -122(14) . . . . ?
N11A Ni1 N31F C36F 92.3(6) . . . . ?
N42E Ni1 N31F C36F -93.3(6) . . . . ?
N22A Ni1 N31F C36F 170.0(6) . . . . ?
N42F Ni1 N31F C36F -2.8(6) . . . . ?
N31E Ni1 N31F C36F 51(14) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Ni1 N31F C32F C33F 172.7(8) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F C43F -176.3(14) . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C43F 176.6(13) . . . . ?
Ni1 N31F C36F C43F 2.7(12) . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Ni1 N31F C36F C35F -173.9(7) . . . . ?
C45F N41F N42F C43F 5.3(17) . . . . ?
C46F N41F N42F C43F 177.6(13) . . . . ?
C45F N41F N42F Ni1 -168.1(14) . . . . ?
C46F N41F N42F Ni1 4(2) . . . . ?
N11A Ni1 N42F N41F 89.6(16) . . . . ?
N42E Ni1 N42F N41F -80.6(16) . . . . ?
N22A Ni1 N42F N41F 139.0(19) . . . . ?
N31F Ni1 N42F N41F 175.9(16) . . . . ?
N31E Ni1 N42F N41F -2.9(16) . . . . ?
N11A Ni1 N42F C43F -84.0(9) . . . . ?
N42E Ni1 N42F C43F 105.7(9) . . . . ?
N22A Ni1 N42F C43F -35(3) . . . . ?
N31F Ni1 N42F C43F 2.2(9) . . . . ?
N31E Ni1 N42F C43F -176.6(9) . . . . ?
C35F C36F C43F C44F -4(3) . . . . ?
N31F C36F C43F C44F 179(2) . . . . ?
C35F C36F C43F N42F 175.8(11) . . . . ?
N31F C36F C43F N42F -1(2) . . . . ?
N41F N42F C43F C44F 2.6(19) . . . . ?
Ni1 N42F C43F C44F 178.4(14) . . . . ?
N41F N42F C43F C36F -177.5(15) . . . . ?
Ni1 N42F C43F C36F -1.7(19) . . . . ?
C36F C43F C44F C45F 168(2) . . . . ?
N42F C43F C44F C45F -12(3) . . . . ?
C43F C44F C45F N41F 15(3) . . . . ?
N42F N41F C45F C44F -11(2) . . . . ?
C46F N41F C45F C44F 176.1(16) . . . . ?
N42F N41F C46F C54F 119.6(17) . . . . ?
C45F N41F C46F C54F -69(2) . . . . ?
N21F C26F C51F C52F -158.2(12) . . . . ?
N21F C26F C51F S55F 32.7(15) . . . . ?
C26F C51F C52F C53F -172.3(15) . . . . ?
S55F C51F C52F C53F -2(2) . . . . ?
C51F C52F C53F C54F 4(2) . . . . ?
N41F C46F C54F C53F 107(2) . . . . ?
N41F C46F C54F S55F -66.6(18) . . . . ?
C52F C53F C54F C46F -177.8(18) . . . . ?
C52F C53F C54F S55F -3(2) . . . . ?
C52F C51F S55F C54F 0.2(11) . . . . ?
C26F C51F S55F C54F 170.0(11) . . . . ?
C46F C54F S55F C51F 176.4(14) . . . . ?
C53F C54F S55F C51F 1.6(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.710
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.171
#===END

data_imw1464
_database_code_depnum_ccdc_archive 'CCDC 814697'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H108 B8 Cu4 F32 N36 S6'
_chemical_formula_weight         3339.54

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   54.137(9)
_cell_length_b                   18.521(3)
_cell_length_c                   43.001(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.747(2)
_cell_angle_gamma                90.00
_cell_volume                     34993(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7158
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.07

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13536
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            98835
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         22.50
_reflns_number_total             22867
_reflns_number_gt                9299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The structure was solved by direct methods.

Only three tetrafluoroborate anions could be found from the data.
The remaining were highly disordered and could not be satisfactorily
modelled. The associated electron density was therefore removed using
the Platon SQUEEZE function, eliminating one large void:

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.003 -0.008 11899 5528 ' '
_platon_squeeze_details
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22867
_refine_ls_number_parameters     1411
_refine_ls_number_restraints     1834
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.3222
_refine_ls_wR_factor_gt          0.2885
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.18589(3) 0.18756(6) 0.31494(4) 0.0659(4) Uani 1 1 d . . .
Cu2 Cu 0.24884(3) 0.20350(6) 0.13444(3) 0.0540(4) Uani 1 1 d . . .
Cu3 Cu 0.45718(3) 0.17452(8) 0.31653(4) 0.0686(4) Uani 1 1 d . . .
Cu4 Cu 0.38712(4) 0.24671(8) 0.51278(4) 0.0796(5) Uani 1 1 d . . .
N11A N 0.14434(13) 0.2151(3) 0.3038(2) 0.0749(10) Uani 1 1 d GU . .
C12A C 0.14228(13) 0.2623(3) 0.32728(18) 0.0759(11) Uani 1 1 d GU . .
H12A H 0.1601 0.2842 0.3485 0.091 Uiso 1 1 calc R . .
C13A C 0.11410(16) 0.2775(3) 0.3197(2) 0.0767(11) Uani 1 1 d GU . .
H13A H 0.1127 0.3098 0.3358 0.092 Uiso 1 1 calc R . .
C14A C 0.08796(13) 0.2455(4) 0.2886(2) 0.0767(10) Uani 1 1 d GU . .
H14A H 0.0687 0.2559 0.2834 0.092 Uiso 1 1 calc R . .
C15A C 0.09002(13) 0.1983(4) 0.26505(18) 0.0757(10) Uani 1 1 d GU . .
H15A H 0.0722 0.1764 0.2438 0.091 Uiso 1 1 calc R . .
C16A C 0.11820(16) 0.1831(3) 0.27264(19) 0.0744(9) Uani 1 1 d GU . .
N21A N 0.14788(14) 0.0901(3) 0.2284(2) 0.0715(8) Uani 1 1 d GU . .
N22A N 0.15031(13) 0.1357(3) 0.25665(17) 0.0718(9) Uani 1 1 d GU . .
C23A C 0.12120(16) 0.1397(4) 0.2495(2) 0.0730(9) Uani 1 1 d GU . .
C24A C 0.10077(12) 0.0967(4) 0.2168(2) 0.0732(9) Uani 1 1 d GU . .
H24A H 0.0798 0.0897 0.2056 0.088 Uiso 1 1 calc R . .
C25A C 0.11726(16) 0.0661(3) 0.20378(17) 0.0727(9) Uani 1 1 d GU . .
H25A H 0.1092 0.0349 0.1824 0.087 Uiso 1 1 calc R . .
C26A C 0.1716(3) 0.0877(5) 0.2241(3) 0.0708(8) Uani 1 1 d U . .
H26A H 0.1686 0.0463 0.2077 0.085 Uiso 1 1 calc R . .
H26B H 0.1913 0.0811 0.2494 0.085 Uiso 1 1 calc R . .
N31A N 0.21576(13) 0.1743(3) 0.07793(13) 0.0676(10) Uani 1 1 d GU . .
C32A C 0.22250(12) 0.1286(3) 0.05821(17) 0.0683(10) Uani 1 1 d GU . .
H32A H 0.2419 0.1063 0.0712 0.082 Uiso 1 1 calc R . .
C33A C 0.20081(16) 0.1154(3) 0.01943(17) 0.0699(10) Uani 1 1 d GU . .
H33A H 0.2054 0.0841 0.0060 0.084 Uiso 1 1 calc R . .
C34A C 0.17236(14) 0.1479(4) 0.00036(13) 0.0715(10) Uani 1 1 d GU . .
H34A H 0.1575 0.1389 -0.0262 0.086 Uiso 1 1 calc R . .
C35A C 0.16561(12) 0.1937(3) 0.02007(18) 0.0711(10) Uani 1 1 d GU . .
H35A H 0.1462 0.2159 0.0070 0.085 Uiso 1 1 calc R . .
C36A C 0.18731(15) 0.2069(3) 0.05886(18) 0.0687(9) Uani 1 1 d GU . .
N41A N 0.18979(14) 0.3031(3) 0.13221(14) 0.0659(8) Uani 1 1 d GU . .
N42A N 0.20143(13) 0.2527(3) 0.11892(17) 0.0660(9) Uani 1 1 d GU . .
C43A C 0.18157(16) 0.2518(3) 0.07826(17) 0.0674(8) Uani 1 1 d GU . .
C44A C 0.15766(14) 0.3016(4) 0.06643(14) 0.0675(9) Uani 1 1 d GU . .
H44A H 0.1412 0.3119 0.0407 0.081 Uiso 1 1 calc R . .
C45A C 0.16273(14) 0.3333(3) 0.09977(19) 0.0669(9) Uani 1 1 d GU . .
H45A H 0.1502 0.3686 0.1003 0.080 Uiso 1 1 calc R . .
C46A C 0.2004(3) 0.3095(5) 0.1705(3) 0.0652(8) Uani 1 1 d U . .
H46A H 0.1969 0.3596 0.1751 0.078 Uiso 1 1 calc R . .
H46B H 0.2226 0.3008 0.1870 0.078 Uiso 1 1 calc R . .
C51A C 0.1722(2) 0.1563(5) 0.2063(3) 0.0698(9) Uani 1 1 d DU . .
C52A C 0.1504(2) 0.2099(5) 0.1890(3) 0.0687(9) Uani 1 1 d DU . .
H52A H 0.1316 0.2072 0.1860 0.082 Uiso 1 1 calc R . .
C53A C 0.1587(2) 0.2691(5) 0.1763(3) 0.0678(9) Uani 1 1 d DU . .
H53A H 0.1466 0.3112 0.1650 0.081 Uiso 1 1 calc R . .
C54A C 0.1859(2) 0.2596(5) 0.1818(3) 0.0663(8) Uani 1 1 d DU . .
S55A S 0.20150(6) 0.17759(14) 0.20297(8) 0.0595(7) Uani 1 1 d D . .
N11B N 0.25703(15) 0.2888(3) 0.11176(17) 0.0678(9) Uani 1 1 d GU . .
C12B C 0.23852(14) 0.3496(3) 0.09954(19) 0.0688(9) Uani 1 1 d GU . .
H12B H 0.2262 0.3579 0.1082 0.083 Uiso 1 1 calc R . .
C13B C 0.23810(15) 0.3983(3) 0.07462(19) 0.0694(10) Uani 1 1 d GU . .
H13B H 0.2254 0.4398 0.0663 0.083 Uiso 1 1 calc R . .
C14B C 0.25618(16) 0.3862(3) 0.06192(18) 0.0695(10) Uani 1 1 d GU . .
H14B H 0.2559 0.4194 0.0449 0.083 Uiso 1 1 calc R . .
C15B C 0.27469(15) 0.3254(3) 0.07413(19) 0.0686(9) Uani 1 1 d GU . .
H15B H 0.2870 0.3171 0.0654 0.082 Uiso 1 1 calc R . .
C16B C 0.27511(14) 0.2767(3) 0.09905(19) 0.0677(8) Uani 1 1 d GU . .
N21B N 0.30617(15) 0.1016(3) 0.13651(18) 0.0679(8) Uani 1 1 d GU . .
N22B N 0.28773(14) 0.1617(3) 0.13110(19) 0.0674(8) Uani 1 1 d GU . .
C23B C 0.29124(16) 0.2151(3) 0.1103(2) 0.0672(8) Uani 1 1 d GU . .
C24B C 0.31185(17) 0.1880(3) 0.1028(2) 0.0676(8) Uani 1 1 d GU . .
H24B H 0.3183 0.2125 0.0893 0.081 Uiso 1 1 calc R . .
C25B C 0.32107(15) 0.1179(3) 0.1190(2) 0.0680(8) Uani 1 1 d GU . .
H25B H 0.3348 0.0872 0.1183 0.082 Uiso 1 1 calc R . .
C26B C 0.3065(2) 0.0401(5) 0.1542(3) 0.0688(9) Uani 1 1 d U . .
H26C H 0.3039 -0.0021 0.1385 0.083 Uiso 1 1 calc R . .
H26D H 0.2889 0.0410 0.1557 0.083 Uiso 1 1 calc R . .
N31B N 0.45569(16) 0.2806(3) 0.3267(2) 0.0780(10) Uani 1 1 d GU . .
C32B C 0.47517(14) 0.3339(4) 0.3300(2) 0.0795(10) Uani 1 1 d GU . .
H32B H 0.4897 0.3228 0.3250 0.095 Uiso 1 1 calc R . .
C33B C 0.47345(15) 0.4036(3) 0.3407(2) 0.0810(11) Uani 1 1 d GU . .
H33B H 0.4868 0.4400 0.3429 0.097 Uiso 1 1 calc R . .
C34B C 0.45225(17) 0.4199(3) 0.3480(2) 0.0811(11) Uani 1 1 d GU . .
H34B H 0.4511 0.4675 0.3553 0.097 Uiso 1 1 calc R . .
C35B C 0.43277(15) 0.3666(4) 0.3447(2) 0.0797(10) Uani 1 1 d GU . .
H35B H 0.4183 0.3777 0.3497 0.096 Uiso 1 1 calc R . .
C36B C 0.43449(15) 0.2969(3) 0.3340(2) 0.0778(9) Uani 1 1 d GU . .
N41B N 0.39852(16) 0.1282(3) 0.3146(2) 0.0731(9) Uani 1 1 d GDU . .
N42B N 0.41969(14) 0.1772(4) 0.3168(2) 0.0741(9) Uani 1 1 d GU . .
C43B C 0.41519(17) 0.2458(3) 0.3275(2) 0.0757(9) Uani 1 1 d GU . .
C44B C 0.39124(17) 0.2392(3) 0.3319(2) 0.0753(9) Uani 1 1 d GU . .
H44B H 0.3835 0.2767 0.3390 0.090 Uiso 1 1 calc R . .
C45B C 0.38094(14) 0.1665(4) 0.3239(2) 0.0739(9) Uani 1 1 d GU . .
H45B H 0.3651 0.1469 0.3246 0.089 Uiso 1 1 calc R . .
C46B C 0.3960(3) 0.0572(5) 0.3060(3) 0.0721(10) Uani 1 1 d DU . .
H46C H 0.3863 0.0322 0.3167 0.086 Uiso 1 1 calc R . .
H46D H 0.4166 0.0366 0.3184 0.086 Uiso 1 1 calc R . .
C51B C 0.3358(2) 0.0307(5) 0.1947(3) 0.0691(10) Uani 1 1 d DU . .
C52B C 0.3586(2) -0.0170(5) 0.2065(3) 0.0696(10) Uani 1 1 d DU . .
H52B H 0.3588 -0.0502 0.1898 0.084 Uiso 1 1 calc R . .
C53B C 0.3822(2) -0.0125(5) 0.2462(3) 0.0702(10) Uani 1 1 d DU . .
H53B H 0.3992 -0.0442 0.2593 0.084 Uiso 1 1 calc R . .
C54B C 0.3776(2) 0.0431(5) 0.2636(3) 0.0704(10) Uani 1 1 d DU . .
S55B S 0.34328(7) 0.08563(14) 0.23140(9) 0.0660(8) Uani 1 1 d D . .
N11C N 0.24227(14) 0.1157(3) 0.15708(16) 0.0591(9) Uani 1 1 d GU . .
C12C C 0.22153(13) 0.0608(3) 0.13576(12) 0.0607(10) Uani 1 1 d GU . .
H12C H 0.2097 0.0620 0.1086 0.073 Uiso 1 1 calc R . .
C13C C 0.21815(13) 0.0042(3) 0.15423(16) 0.0614(10) Uani 1 1 d GU . .
H13C H 0.2040 -0.0333 0.1397 0.074 Uiso 1 1 calc R . .
C14C C 0.23553(14) 0.0025(3) 0.19401(17) 0.0606(10) Uani 1 1 d GU . .
H14C H 0.2332 -0.0362 0.2066 0.073 Uiso 1 1 calc R . .
C15C C 0.25628(13) 0.0574(3) 0.21533(12) 0.0590(10) Uani 1 1 d GU . .
H15C H 0.2682 0.0562 0.2425 0.071 Uiso 1 1 calc R . .
C16C C 0.25965(13) 0.1140(3) 0.19686(16) 0.0585(9) Uani 1 1 d GU . .
N21C N 0.29849(14) 0.2796(3) 0.21577(17) 0.0610(8) Uani 1 1 d GU . .
N22C N 0.27732(13) 0.2256(3) 0.19126(12) 0.0595(9) Uani 1 1 d GU . .
C23C C 0.27711(15) 0.1716(3) 0.21455(18) 0.0590(9) Uani 1 1 d GU . .
C24C C 0.29814(15) 0.1923(3) 0.25345(15) 0.0597(9) Uani 1 1 d GU . .
H24C H 0.3026 0.1660 0.2752 0.072 Uiso 1 1 calc R . .
C25C C 0.31136(13) 0.2591(3) 0.25421(14) 0.0605(9) Uani 1 1 d GU . .
H25C H 0.3262 0.2854 0.2765 0.073 Uiso 1 1 calc R . .
C26C C 0.3060(2) 0.3427(5) 0.2048(3) 0.0628(9) Uani 1 1 d U . .
H26E H 0.3025 0.3850 0.2158 0.075 Uiso 1 1 calc R . .
H26F H 0.2923 0.3472 0.1766 0.075 Uiso 1 1 calc R . .
N31C N 0.45525(15) 0.0710(3) 0.29935(19) 0.0723(10) Uani 1 1 d GU . .
C32C C 0.47045(14) 0.0152(4) 0.32558(14) 0.0736(11) Uani 1 1 d GU . .
H32C H 0.4798 0.0236 0.3521 0.088 Uiso 1 1 calc R . .
C33C C 0.47192(15) -0.0528(3) 0.31308(18) 0.0744(11) Uani 1 1 d GU . .
H33C H 0.4823 -0.0909 0.3310 0.089 Uiso 1 1 calc R . .
C34C C 0.45820(16) -0.0650(3) 0.2743(2) 0.0742(11) Uani 1 1 d GU . .
H34C H 0.4592 -0.1115 0.2658 0.089 Uiso 1 1 calc R . .
C35C C 0.44299(15) -0.0092(4) 0.24810(14) 0.0733(11) Uani 1 1 d GU . .
H35C H 0.4336 -0.0176 0.2216 0.088 Uiso 1 1 calc R . .
C36C C 0.44152(14) 0.0588(3) 0.26061(17) 0.0717(10) Uani 1 1 d GU . .
N41C N 0.41294(15) 0.2316(3) 0.21876(19) 0.0686(9) Uani 1 1 d GU . .
N42C N 0.43122(13) 0.1846(4) 0.25039(14) 0.0691(10) Uani 1 1 d GU . .
C43C C 0.42681(16) 0.1132(3) 0.23600(19) 0.0701(9) Uani 1 1 d GU . .
C44C C 0.40580(16) 0.1161(3) 0.19549(19) 0.0695(10) Uani 1 1 d GU . .
H44C H 0.3987 0.0761 0.1785 0.083 Uiso 1 1 calc R . .
C45C C 0.39723(14) 0.1893(4) 0.18484(14) 0.0688(10) Uani 1 1 d GU . .
H45C H 0.3834 0.2069 0.1595 0.083 Uiso 1 1 calc R . .
C46C C 0.4117(2) 0.3063(6) 0.2225(3) 0.0682(9) Uani 1 1 d U . .
H46E H 0.4082 0.3304 0.1997 0.082 Uiso 1 1 calc R . .
H46F H 0.4316 0.3230 0.2452 0.082 Uiso 1 1 calc R . .
C51C C 0.3379(2) 0.3444(5) 0.2172(3) 0.0641(9) Uani 1 1 d DU . .
C52C C 0.3596(2) 0.3906(5) 0.2436(3) 0.0659(9) Uani 1 1 d DU . .
H52C H 0.3565 0.4251 0.2573 0.079 Uiso 1 1 calc R . .
C53C C 0.3872(2) 0.3811(5) 0.2482(3) 0.0670(9) Uani 1 1 d DU . .
H53C H 0.4047 0.4098 0.2653 0.080 Uiso 1 1 calc R . .
C54C C 0.3873(2) 0.3284(5) 0.2267(3) 0.0671(9) Uani 1 1 d DU . .
S55C S 0.35187(7) 0.28650(14) 0.19948(8) 0.0639(8) Uani 1 1 d D . .
N11D N 0.50003(16) 0.1827(5) 0.3305(3) 0.1157(12) Uani 1 1 d GU . .
C12D C 0.50506(19) 0.2012(5) 0.3033(2) 0.1162(12) Uani 1 1 d GU . .
H12D H 0.4883 0.2082 0.2774 0.139 Uiso 1 1 calc R . .
C13D C 0.5346(2) 0.2094(5) 0.3141(3) 0.1165(12) Uani 1 1 d GU . .
H13D H 0.5381 0.2221 0.2955 0.140 Uiso 1 1 calc R . .
C14D C 0.55914(16) 0.1992(5) 0.3521(3) 0.1165(12) Uani 1 1 d GU . .
H14D H 0.5793 0.2048 0.3594 0.140 Uiso 1 1 calc R . .
C15D C 0.55411(19) 0.1807(5) 0.3793(2) 0.1162(11) Uani 1 1 d GU . .
H15D H 0.5709 0.1736 0.4052 0.139 Uiso 1 1 calc R . .
C16D C 0.5245(2) 0.1724(5) 0.3685(2) 0.1158(11) Uani 1 1 d GU . .
N21D N 0.49128(19) 0.1284(5) 0.4173(3) 0.1160(10) Uani 1 1 d GU . .
N22D N 0.48995(19) 0.1467(5) 0.3843(2) 0.1155(11) Uani 1 1 d GU . .
C23D C 0.5202(2) 0.1577(6) 0.3958(3) 0.1156(11) Uani 1 1 d GU . .
C24D C 0.54020(16) 0.1462(6) 0.4360(3) 0.1159(11) Uani 1 1 d GU . .
H24D H 0.5618 0.1500 0.4513 0.139 Uiso 1 1 calc R . .
C25D C 0.5223(2) 0.1281(5) 0.4493(2) 0.1160(11) Uani 1 1 d GU . .
H25D H 0.5298 0.1177 0.4750 0.139 Uiso 1 1 calc R . .
C26D C 0.4642(3) 0.1189(8) 0.4150(4) 0.1165(10) Uani 1 1 d U . .
H26G H 0.4663 0.0793 0.4319 0.140 Uiso 1 1 calc R . .
H26H H 0.4464 0.1092 0.3884 0.140 Uiso 1 1 calc R . .
N31D N 0.4171(2) 0.2453(5) 0.57024(19) 0.1232(12) Uani 1 1 d GU . .
C32D C 0.41030(17) 0.2167(5) 0.5943(3) 0.1234(12) Uani 1 1 d GU . .
H32D H 0.3903 0.1997 0.5839 0.148 Uiso 1 1 calc R . .
C33D C 0.4327(2) 0.2132(5) 0.6335(3) 0.1239(12) Uani 1 1 d GU . .
H33D H 0.4280 0.1936 0.6500 0.149 Uiso 1 1 calc R . .
C34D C 0.4619(2) 0.2381(5) 0.6488(2) 0.1241(12) Uani 1 1 d GU . .
H34D H 0.4772 0.2357 0.6756 0.149 Uiso 1 1 calc R . .
C35D C 0.46869(17) 0.2667(5) 0.6247(3) 0.1240(12) Uani 1 1 d GU . .
H35D H 0.4886 0.2838 0.6351 0.149 Uiso 1 1 calc R . .
C36D C 0.4463(2) 0.2703(5) 0.5854(3) 0.1233(11) Uani 1 1 d GU . .
N41D N 0.4426(2) 0.3262(5) 0.5026(2) 0.1218(11) Uani 1 1 d GU . .
N42D N 0.42990(17) 0.2947(5) 0.5204(3) 0.1222(11) Uani 1 1 d GU . .
C43D C 0.4525(3) 0.2951(6) 0.5606(3) 0.1229(11) Uani 1 1 d GU . .
C44D C 0.47923(19) 0.3269(6) 0.5677(2) 0.1230(11) Uani 1 1 d GU . .
H44D H 0.4979 0.3341 0.5921 0.148 Uiso 1 1 calc R . .
C45D C 0.4731(2) 0.3461(5) 0.5318(3) 0.1226(11) Uani 1 1 d GU . .
H45D H 0.4870 0.3684 0.5281 0.147 Uiso 1 1 calc R . .
C46D C 0.4272(3) 0.3312(8) 0.4635(4) 0.1211(11) Uani 1 1 d U . .
H46G H 0.4267 0.3826 0.4567 0.145 Uiso 1 1 calc R . .
H46H H 0.4060 0.3154 0.4512 0.145 Uiso 1 1 calc R . .
C51D C 0.4617(3) 0.1885(7) 0.4283(4) 0.1174(11) Uani 1 1 d DU . .
C52D C 0.4720(3) 0.2567(7) 0.4290(4) 0.1189(11) Uani 1 1 d DU . .
H52D H 0.4855 0.2657 0.4221 0.143 Uiso 1 1 calc R . .
C53D C 0.4610(3) 0.3137(7) 0.4408(4) 0.1195(11) Uani 1 1 d DU . .
H53D H 0.4670 0.3630 0.4441 0.143 Uiso 1 1 calc R . .
C54D C 0.4410(3) 0.2859(6) 0.4464(4) 0.1202(11) Uani 1 1 d DU . .
S55D S 0.43594(10) 0.1964(2) 0.43957(12) 0.1205(14) Uani 1 1 d DU . .
N11E N 0.37198(17) 0.3415(3) 0.5190(2) 0.0835(10) Uani 1 1 d GU . .
C12E C 0.38694(15) 0.4061(4) 0.5241(2) 0.0844(11) Uani 1 1 d GU . .
H12E H 0.4023 0.4083 0.5200 0.101 Uiso 1 1 calc R . .
C13E C 0.37938(17) 0.4678(3) 0.5353(2) 0.0855(11) Uani 1 1 d GU . .
H13E H 0.3896 0.5120 0.5388 0.103 Uiso 1 1 calc R . .
C14E C 0.35686(17) 0.4647(3) 0.5414(2) 0.0856(11) Uani 1 1 d GU . .
H14E H 0.3517 0.5068 0.5491 0.103 Uiso 1 1 calc R . .
C15E C 0.34190(15) 0.4000(4) 0.5363(2) 0.0846(10) Uani 1 1 d GU . .
H15E H 0.3265 0.3979 0.5405 0.102 Uiso 1 1 calc R . .
C16E C 0.34946(17) 0.3384(3) 0.5251(2) 0.0835(10) Uani 1 1 d GU . .
N21E N 0.33145(17) 0.1506(3) 0.5152(2) 0.0835(9) Uani 1 1 d GU . .
N22E N 0.34644(16) 0.2110(4) 0.5129(2) 0.0834(9) Uani 1 1 d GU . .
C23E C 0.33828(19) 0.2732(3) 0.5243(2) 0.0835(9) Uani 1 1 d GU . .
C24E C 0.31825(19) 0.2512(4) 0.5337(2) 0.0838(9) Uani 1 1 d GU . .
H24E H 0.3092 0.2819 0.5422 0.101 Uiso 1 1 calc R . .
C25E C 0.31402(17) 0.1755(4) 0.5281(2) 0.0839(9) Uani 1 1 d GU . .
H25E H 0.3017 0.1465 0.5322 0.101 Uiso 1 1 calc R . .
C26E C 0.3358(3) 0.0800(6) 0.5084(3) 0.0835(10) Uani 1 1 d U . .
H26I H 0.3287 0.0463 0.5195 0.100 Uiso 1 1 calc R . .
H26J H 0.3579 0.0715 0.5214 0.100 Uiso 1 1 calc R . .
N31E N 0.18786(15) 0.2752(3) 0.28757(18) 0.0698(9) Uani 1 1 d GU . .
C32E C 0.16578(13) 0.3287(3) 0.26928(19) 0.0699(10) Uani 1 1 d GU . .
H32E H 0.1481 0.3264 0.2690 0.084 Uiso 1 1 calc R . .
C33E C 0.16951(14) 0.3857(3) 0.25135(19) 0.0697(10) Uani 1 1 d GU . .
H33E H 0.1544 0.4223 0.2388 0.084 Uiso 1 1 calc R . .
C34E C 0.19533(16) 0.3892(3) 0.25171(19) 0.0696(10) Uani 1 1 d GU . .
H34E H 0.1979 0.4282 0.2395 0.084 Uiso 1 1 calc R . .
C35E C 0.21741(13) 0.3357(4) 0.2700(2) 0.0696(10) Uani 1 1 d GU . .
H35E H 0.2351 0.3380 0.2702 0.084 Uiso 1 1 calc R . .
C36E C 0.21367(14) 0.2787(3) 0.28793(19) 0.0697(9) Uani 1 1 d GU . .
N41E N 0.24993(16) 0.1151(3) 0.33755(18) 0.0722(9) Uani 1 1 d GU . .
N42E N 0.22649(13) 0.1677(3) 0.3221(2) 0.0710(9) Uani 1 1 d GU . .
C43E C 0.23295(16) 0.2225(3) 0.3047(2) 0.0703(9) Uani 1 1 d GU . .
C44E C 0.26038(16) 0.2038(3) 0.3094(2) 0.0708(9) Uani 1 1 d GU . .
H44E H 0.2700 0.2309 0.3006 0.085 Uiso 1 1 calc R . .
C45E C 0.27088(13) 0.1374(4) 0.3297(2) 0.0718(9) Uani 1 1 d GU . .
H45E H 0.2888 0.1123 0.3368 0.086 Uiso 1 1 calc R . .
C46E C 0.2516(3) 0.0550(6) 0.3579(3) 0.0743(10) Uani 1 1 d U . .
H46I H 0.2500 0.0107 0.3439 0.089 Uiso 1 1 calc R . .
H46J H 0.2343 0.0554 0.3599 0.089 Uiso 1 1 calc R . .
C51E C 0.3192(2) 0.0649(6) 0.4667(3) 0.0815(10) Uani 1 1 d DU . .
C52E C 0.3277(2) 0.0192(6) 0.4509(3) 0.0805(10) Uani 1 1 d DU . .
H52E H 0.3464 -0.0065 0.4649 0.097 Uiso 1 1 calc R . .
C53E C 0.3060(2) 0.0131(6) 0.4111(3) 0.0779(10) Uani 1 1 d DU . .
H53E H 0.3088 -0.0171 0.3956 0.094 Uiso 1 1 calc R . .
C54E C 0.2804(3) 0.0541(6) 0.3966(3) 0.0763(10) Uani 1 1 d DU . .
S55E S 0.28379(8) 0.10067(16) 0.43383(9) 0.0840(10) Uani 1 1 d D . .
N11F N 0.39803(17) 0.1439(3) 0.5061(2) 0.0862(11) Uani 1 1 d GU . .
C12F C 0.41520(17) 0.0930(4) 0.53472(15) 0.0881(12) Uani 1 1 d GU . .
H12F H 0.4230 0.1040 0.5605 0.106 Uiso 1 1 calc R . .
C13F C 0.42093(17) 0.0260(3) 0.52562(18) 0.0889(12) Uani 1 1 d GU . .
H13F H 0.4327 -0.0088 0.5452 0.107 Uiso 1 1 calc R . .
C14F C 0.40948(18) 0.0098(3) 0.4879(2) 0.0882(12) Uani 1 1 d GU . .
H14F H 0.4134 -0.0360 0.4817 0.106 Uiso 1 1 calc R . .
C15F C 0.39231(18) 0.0608(4) 0.45923(16) 0.0864(11) Uani 1 1 d GU . .
H15F H 0.3845 0.0497 0.4334 0.104 Uiso 1 1 calc R . .
C16F C 0.38659(17) 0.1278(3) 0.46834(18) 0.0847(10) Uani 1 1 d GU . .
N21F N 0.34915(17) 0.2923(3) 0.4232(2) 0.0801(10) Uani 1 1 d GU . .
N22F N 0.36643(16) 0.2453(4) 0.45515(15) 0.0803(10) Uani 1 1 d GU . .
C23F C 0.36946(18) 0.1783(3) 0.4417(2) 0.0817(10) Uani 1 1 d GU . .
C24F C 0.35405(19) 0.1838(3) 0.40139(19) 0.0811(10) Uani 1 1 d GU . .
H24F H 0.3524 0.1469 0.3850 0.097 Uiso 1 1 calc R . .
C25F C 0.34150(17) 0.2543(4) 0.39001(15) 0.0807(10) Uani 1 1 d GU . .
H25F H 0.3300 0.2728 0.3646 0.097 Uiso 1 1 calc R . .
C26F C 0.3434(3) 0.3645(6) 0.4264(3) 0.0800(10) Uani 1 1 d U . .
H26K H 0.3425 0.3931 0.4062 0.096 Uiso 1 1 calc R . .
H26L H 0.3605 0.3835 0.4516 0.096 Uiso 1 1 calc R . .
N31F N 0.18555(16) 0.1008(3) 0.34444(18) 0.0786(10) Uani 1 1 d GU . .
C32F C 0.17054(15) 0.0370(3) 0.32609(14) 0.0782(11) Uani 1 1 d GU . .
H32F H 0.1618 0.0308 0.2996 0.094 Uiso 1 1 calc R . .
C33F C 0.16837(16) -0.0178(3) 0.34647(19) 0.0784(11) Uani 1 1 d GU . .
H33F H 0.1581 -0.0615 0.3339 0.094 Uiso 1 1 calc R . .
C34F C 0.18122(17) -0.0088(3) 0.38520(19) 0.0787(11) Uani 1 1 d GU . .
H34F H 0.1797 -0.0462 0.3991 0.094 Uiso 1 1 calc R . .
C35F C 0.19624(16) 0.0551(4) 0.40355(14) 0.0789(10) Uani 1 1 d GU . .
H35F H 0.2050 0.0612 0.4300 0.095 Uiso 1 1 calc R . .
C36F C 0.19840(16) 0.1099(3) 0.38317(19) 0.0792(10) Uani 1 1 d GU . .
N41F N 0.22797(17) 0.2898(3) 0.4028(2) 0.0825(10) Uani 1 1 d GU . .
N42F N 0.21137(16) 0.2302(4) 0.37855(15) 0.0816(10) Uani 1 1 d GU . .
C43F C 0.21417(19) 0.1721(3) 0.4020(2) 0.0811(10) Uani 1 1 d GU . .
C44F C 0.23250(19) 0.1957(4) 0.44066(18) 0.0823(10) Uani 1 1 d GU . .
H44F H 0.2381 0.1678 0.4624 0.099 Uiso 1 1 calc R . .
C45F C 0.24102(17) 0.2685(4) 0.44117(17) 0.0827(11) Uani 1 1 d GU . .
H45F H 0.2533 0.2977 0.4633 0.099 Uiso 1 1 calc R . .
C46F C 0.2295(3) 0.3545(6) 0.3873(3) 0.0828(10) Uani 1 1 d U . .
H46K H 0.2203 0.3939 0.3928 0.099 Uiso 1 1 calc R . .
H46L H 0.2180 0.3498 0.3591 0.099 Uiso 1 1 calc R . .
C51F C 0.3137(2) 0.3742(5) 0.4225(3) 0.0799(10) Uani 1 1 d DU . .
C52F C 0.3085(3) 0.4281(5) 0.4393(3) 0.0799(10) Uani 1 1 d DU . .
H52F H 0.3233 0.4623 0.4566 0.096 Uiso 1 1 calc R . .
C53F C 0.2786(3) 0.4266(5) 0.4280(3) 0.0806(10) Uani 1 1 d DU . .
H53F H 0.2710 0.4617 0.4365 0.097 Uiso 1 1 calc R . .
C54F C 0.2606(3) 0.3713(6) 0.4036(3) 0.0815(10) Uani 1 1 d DU . .
S55F S 0.28257(8) 0.32166(15) 0.39373(9) 0.0848(10) Uani 1 1 d D . .
B11 B 0.2451(3) 0.9364(7) 0.2829(4) 0.1054(12) Uiso 1 1 d DU . .
F12 F 0.25385(15) 0.9110(4) 0.31840(18) 0.1001(14) Uiso 1 1 d DU . .
F13 F 0.21960(15) 0.9773(4) 0.26737(19) 0.1094(14) Uiso 1 1 d DU . .
F14 F 0.26888(15) 0.9742(4) 0.28752(19) 0.1081(14) Uiso 1 1 d DU . .
F15 F 0.23929(15) 0.8791(4) 0.25883(19) 0.1045(14) Uiso 1 1 d DU . .
B21 B 0.2436(3) 0.4787(8) 0.4825(4) 0.1131(13) Uiso 1 1 d DU . .
F22 F 0.22192(16) 0.4940(4) 0.4910(2) 0.1141(15) Uiso 1 1 d DU . .
F23 F 0.24705(16) 0.4020(4) 0.4845(2) 0.1148(15) Uiso 1 1 d DU . .
F24 F 0.27107(16) 0.5085(4) 0.5109(2) 0.1123(15) Uiso 1 1 d DU . .
F25 F 0.23266(16) 0.5021(4) 0.44619(19) 0.1116(15) Uiso 1 1 d DU . .
B31 B 0.3484(3) 0.0176(8) 0.3463(4) 0.1354(15) Uiso 1 1 d DU . .
F32 F 0.34915(18) -0.0352(4) 0.3248(2) 0.1374(17) Uiso 1 1 d DU . .
F33 F 0.33748(18) -0.0109(4) 0.3664(2) 0.1373(17) Uiso 1 1 d DU . .
F34 F 0.32807(18) 0.0718(4) 0.3234(2) 0.1352(17) Uiso 1 1 d DU . .
F35 F 0.37733(17) 0.0447(4) 0.3721(2) 0.1324(17) Uiso 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0840(10) 0.0406(7) 0.1164(11) 0.0000(7) 0.0829(10) 0.0014(7)
Cu2 0.0767(10) 0.0484(7) 0.0694(8) 0.0143(6) 0.0610(8) 0.0079(6)
Cu3 0.0591(9) 0.0866(10) 0.0745(9) -0.0036(8) 0.0471(8) -0.0123(7)
Cu4 0.1081(12) 0.0825(11) 0.0746(10) 0.0001(8) 0.0683(10) -0.0077(9)
N11A 0.083(2) 0.061(2) 0.106(2) 0.0048(16) 0.0694(17) 0.0074(17)
C12A 0.083(2) 0.062(2) 0.106(2) 0.0040(16) 0.0691(18) 0.0081(18)
C13A 0.083(2) 0.063(2) 0.107(2) 0.0032(17) 0.0688(18) 0.0086(18)
C14A 0.083(2) 0.063(2) 0.107(2) 0.0032(17) 0.0687(18) 0.0087(18)
C15A 0.0831(19) 0.062(2) 0.106(2) 0.0042(16) 0.0689(17) 0.0082(17)
C16A 0.0832(19) 0.0609(19) 0.105(2) 0.0056(15) 0.0693(16) 0.0074(16)
N21A 0.0842(18) 0.0585(17) 0.0990(19) 0.0082(14) 0.0688(15) 0.0060(15)
N22A 0.0837(18) 0.0588(18) 0.1004(19) 0.0078(14) 0.0693(16) 0.0065(15)
C23A 0.0834(18) 0.0597(18) 0.1024(19) 0.0072(14) 0.0692(16) 0.0069(15)
C24A 0.0837(18) 0.0595(19) 0.102(2) 0.0078(15) 0.0685(16) 0.0067(16)
C25A 0.0841(18) 0.0591(18) 0.100(2) 0.0080(15) 0.0684(16) 0.0063(16)
C26A 0.0846(18) 0.0582(17) 0.0966(19) 0.0079(14) 0.0682(15) 0.0062(15)
N31A 0.094(2) 0.0565(19) 0.0787(18) 0.0006(16) 0.0651(17) 0.0075(16)
C32A 0.095(2) 0.057(2) 0.0784(19) 0.0001(17) 0.0648(17) 0.0077(17)
C33A 0.096(2) 0.058(2) 0.0789(19) -0.0006(17) 0.0638(18) 0.0083(17)
C34A 0.097(2) 0.058(2) 0.0797(18) -0.0009(16) 0.0627(18) 0.0092(17)
C35A 0.096(2) 0.0575(19) 0.0802(18) -0.0005(16) 0.0630(17) 0.0093(16)
C36A 0.094(2) 0.0566(18) 0.0798(17) 0.0004(15) 0.0645(16) 0.0079(15)
N41A 0.0903(19) 0.0554(17) 0.0815(16) 0.0021(14) 0.0668(15) 0.0060(14)
N42A 0.0910(19) 0.0554(17) 0.0806(17) 0.0019(15) 0.0665(16) 0.0060(14)
C43A 0.0924(19) 0.0557(17) 0.0806(16) 0.0010(14) 0.0654(16) 0.0068(14)
C44A 0.092(2) 0.0557(18) 0.0814(17) 0.0014(15) 0.0655(16) 0.0064(15)
C45A 0.091(2) 0.0554(18) 0.0818(17) 0.0018(15) 0.0662(16) 0.0062(15)
C46A 0.0892(19) 0.0559(17) 0.0823(16) 0.0030(14) 0.0680(15) 0.0059(15)
C51A 0.0853(18) 0.0579(17) 0.0940(18) 0.0070(15) 0.0681(16) 0.0065(15)
C52A 0.0860(19) 0.0578(17) 0.0913(18) 0.0065(15) 0.0680(16) 0.0064(15)
C53A 0.0871(18) 0.0574(17) 0.0885(18) 0.0053(15) 0.0679(16) 0.0062(15)
C54A 0.0881(19) 0.0566(17) 0.0852(17) 0.0042(14) 0.0680(16) 0.0059(15)
S55A 0.069(2) 0.0580(17) 0.0806(19) -0.0006(14) 0.0598(18) 0.0089(14)
N11B 0.087(2) 0.0629(18) 0.0884(19) 0.0078(16) 0.0712(16) 0.0052(15)
C12B 0.088(2) 0.0631(19) 0.089(2) 0.0080(16) 0.0707(17) 0.0058(16)
C13B 0.089(2) 0.0635(19) 0.089(2) 0.0084(16) 0.0706(17) 0.0057(16)
C14B 0.089(2) 0.0640(18) 0.089(2) 0.0085(16) 0.0708(17) 0.0051(16)
C15B 0.088(2) 0.0638(18) 0.0885(19) 0.0082(15) 0.0712(16) 0.0045(16)
C16B 0.0870(19) 0.0631(17) 0.0882(18) 0.0076(15) 0.0711(16) 0.0046(15)
N21B 0.0846(18) 0.0629(16) 0.0886(17) 0.0063(14) 0.0688(15) 0.0034(14)
N22B 0.0851(19) 0.0628(16) 0.0881(18) 0.0068(14) 0.0697(15) 0.0034(14)
C23B 0.0857(19) 0.0631(16) 0.0880(17) 0.0070(14) 0.0705(15) 0.0039(14)
C24B 0.0855(19) 0.0636(17) 0.0880(18) 0.0061(15) 0.0700(15) 0.0040(15)
C25B 0.0852(19) 0.0634(17) 0.0884(18) 0.0058(15) 0.0693(15) 0.0040(15)
C26B 0.0838(19) 0.0631(16) 0.0893(17) 0.0069(14) 0.0674(15) 0.0022(15)
N31B 0.085(2) 0.0733(19) 0.093(2) 0.0040(18) 0.0616(17) -0.0085(17)
C32B 0.086(2) 0.0737(19) 0.094(2) 0.0040(18) 0.0606(18) -0.0094(17)
C33B 0.086(2) 0.0737(19) 0.095(2) 0.0034(19) 0.0596(18) -0.0091(18)
C34B 0.087(2) 0.0732(18) 0.095(2) 0.0029(18) 0.0594(18) -0.0081(17)
C35B 0.086(2) 0.0726(18) 0.093(2) 0.0028(18) 0.0601(17) -0.0071(17)
C36B 0.085(2) 0.0723(17) 0.0923(19) 0.0037(17) 0.0612(16) -0.0069(16)
N41B 0.0826(19) 0.0701(17) 0.0902(17) 0.0047(15) 0.0638(15) -0.0037(15)
N42B 0.0834(19) 0.0705(17) 0.0903(18) 0.0048(16) 0.0631(16) -0.0049(15)
C43B 0.0844(19) 0.0710(17) 0.0911(18) 0.0038(16) 0.0623(16) -0.0049(15)
C44B 0.084(2) 0.0707(18) 0.0909(19) 0.0035(16) 0.0624(16) -0.0034(16)
C45B 0.083(2) 0.0704(18) 0.0904(18) 0.0038(16) 0.0634(16) -0.0030(15)
C46B 0.0820(19) 0.0692(17) 0.0901(17) 0.0056(15) 0.0644(16) -0.0032(15)
C51B 0.0829(19) 0.0640(17) 0.0897(17) 0.0072(15) 0.0670(16) 0.0008(15)
C52B 0.0819(19) 0.0650(17) 0.0903(17) 0.0072(15) 0.0663(16) 0.0001(15)
C53B 0.0813(19) 0.0663(17) 0.0905(17) 0.0072(15) 0.0658(16) -0.0013(15)
C54B 0.0812(19) 0.0677(17) 0.0899(17) 0.0063(15) 0.0656(16) -0.0023(15)
S55B 0.073(2) 0.0518(17) 0.103(2) 0.0098(15) 0.068(2) 0.0089(15)
N11C 0.072(2) 0.0622(18) 0.0704(17) 0.0016(15) 0.0570(17) -0.0028(15)
C12C 0.073(2) 0.0625(19) 0.0707(18) 0.0022(15) 0.0558(17) -0.0035(15)
C13C 0.074(2) 0.0626(19) 0.0710(18) 0.0025(16) 0.0553(17) -0.0039(15)
C14C 0.073(2) 0.0626(19) 0.0708(18) 0.0022(16) 0.0561(17) -0.0033(15)
C15C 0.072(2) 0.0627(18) 0.0703(17) 0.0015(15) 0.0574(17) -0.0028(15)
C16C 0.0715(19) 0.0626(17) 0.0703(17) 0.0011(14) 0.0577(16) -0.0028(14)
N21C 0.0720(17) 0.0648(17) 0.0722(16) 0.0004(13) 0.0568(15) -0.0047(13)
N22C 0.0712(18) 0.0637(17) 0.0716(16) 0.0006(14) 0.0576(16) -0.0039(13)
C23C 0.0713(18) 0.0634(17) 0.0711(16) 0.0005(14) 0.0578(15) -0.0032(13)
C24C 0.0716(19) 0.0639(18) 0.0714(16) 0.0000(14) 0.0576(16) -0.0033(14)
C25C 0.0719(18) 0.0645(18) 0.0720(16) 0.0000(14) 0.0571(16) -0.0039(14)
C26C 0.0727(17) 0.0667(17) 0.0730(17) 0.0011(14) 0.0561(15) -0.0066(14)
N31C 0.073(2) 0.0797(19) 0.0806(18) -0.0022(16) 0.0540(18) -0.0061(18)
C32C 0.074(2) 0.0799(19) 0.0812(19) -0.0023(16) 0.0531(18) -0.0057(18)
C33C 0.074(2) 0.0801(19) 0.0820(19) -0.0027(17) 0.0527(19) -0.0055(18)
C34C 0.074(2) 0.0799(19) 0.0822(19) -0.0031(16) 0.0530(19) -0.0057(18)
C35C 0.073(2) 0.0797(18) 0.0817(19) -0.0031(16) 0.0536(18) -0.0061(18)
C36C 0.0727(19) 0.0793(18) 0.0807(18) -0.0026(15) 0.0547(17) -0.0067(16)
N41C 0.0722(18) 0.0781(17) 0.0786(17) -0.0014(14) 0.0571(16) -0.0098(15)
N42C 0.0719(19) 0.0782(17) 0.0792(17) -0.0016(14) 0.0566(16) -0.0091(16)
C43C 0.0723(19) 0.0787(17) 0.0799(17) -0.0022(14) 0.0560(16) -0.0084(16)
C44C 0.0723(19) 0.0789(18) 0.0795(18) -0.0022(15) 0.0568(17) -0.0091(17)
C45C 0.0721(19) 0.0787(18) 0.0789(17) -0.0019(14) 0.0573(17) -0.0095(16)
C46C 0.0726(18) 0.0773(17) 0.0776(17) -0.0006(14) 0.0569(16) -0.0104(16)
C51C 0.0729(18) 0.0689(17) 0.0739(17) 0.0013(14) 0.0560(15) -0.0077(14)
C52C 0.0734(18) 0.0711(17) 0.0750(17) 0.0010(14) 0.0556(15) -0.0088(14)
C53C 0.0734(17) 0.0734(17) 0.0759(17) 0.0007(14) 0.0559(16) -0.0096(15)
C54C 0.0729(18) 0.0752(17) 0.0765(18) 0.0002(14) 0.0568(16) -0.0101(15)
S55C 0.077(2) 0.0580(17) 0.080(2) 0.0035(15) 0.0588(18) -0.0061(15)
N11D 0.1156(13) 0.1168(14) 0.1159(12) -0.0002(8) 0.0682(8) -0.0002(8)
C12D 0.1158(13) 0.1176(14) 0.1163(13) 0.0002(8) 0.0684(9) -0.0006(8)
C13D 0.1158(13) 0.1180(14) 0.1166(13) 0.0002(8) 0.0684(9) -0.0005(8)
C14D 0.1159(13) 0.1178(14) 0.1166(13) 0.0002(8) 0.0683(9) -0.0005(8)
C15D 0.1157(12) 0.1172(14) 0.1164(13) -0.0001(8) 0.0682(9) -0.0003(8)
C16D 0.1156(12) 0.1166(13) 0.1160(12) -0.0001(7) 0.0681(8) -0.0002(7)
N21D 0.1159(12) 0.1165(12) 0.1161(12) 0.0006(7) 0.0680(8) -0.0004(7)
N22D 0.1155(12) 0.1160(13) 0.1158(12) 0.0001(8) 0.0680(8) -0.0003(8)
C23D 0.1155(12) 0.1161(12) 0.1159(12) 0.0001(7) 0.0679(8) -0.0001(7)
C24D 0.1157(12) 0.1162(13) 0.1160(12) 0.0005(8) 0.0678(8) -0.0002(8)
C25D 0.1160(12) 0.1163(13) 0.1160(12) 0.0007(8) 0.0679(8) -0.0003(8)
C26D 0.1165(12) 0.1175(12) 0.1167(12) 0.0006(8) 0.0687(8) -0.0004(8)
N31D 0.1233(13) 0.1239(14) 0.1230(13) 0.0007(8) 0.0723(9) -0.0012(8)
C32D 0.1237(13) 0.1241(14) 0.1229(14) 0.0009(8) 0.0723(9) -0.0013(8)
C33D 0.1241(14) 0.1247(14) 0.1230(13) 0.0009(8) 0.0722(9) -0.0015(8)
C34D 0.1242(14) 0.1248(14) 0.1231(13) 0.0009(8) 0.0721(9) -0.0017(8)
C35D 0.1239(13) 0.1246(14) 0.1230(12) 0.0009(8) 0.0720(9) -0.0017(8)
C36D 0.1233(13) 0.1241(13) 0.1229(12) 0.0008(7) 0.0721(8) -0.0013(7)
N41D 0.1216(12) 0.1226(13) 0.1221(12) 0.0003(7) 0.0716(8) -0.0008(7)
N42D 0.1221(12) 0.1230(13) 0.1224(12) 0.0005(8) 0.0719(8) -0.0008(7)
C43D 0.1227(12) 0.1236(13) 0.1227(12) 0.0007(7) 0.0718(8) -0.0012(7)
C44D 0.1224(13) 0.1237(13) 0.1227(12) 0.0008(8) 0.0715(8) -0.0012(8)
C45D 0.1220(13) 0.1232(13) 0.1224(12) 0.0005(8) 0.0713(8) -0.0011(8)
C46D 0.1207(12) 0.1215(13) 0.1217(12) 0.0003(8) 0.0712(8) -0.0004(8)
C51D 0.1173(12) 0.1182(12) 0.1177(13) 0.0003(8) 0.0692(9) -0.0001(8)
C52D 0.1186(12) 0.1183(12) 0.1190(13) 0.0004(8) 0.0690(8) -0.0003(8)
C53D 0.1193(13) 0.1190(12) 0.1199(12) 0.0002(8) 0.0697(8) -0.0001(8)
C54D 0.1198(13) 0.1202(13) 0.1209(12) 0.0005(8) 0.0703(8) -0.0004(8)
S55D 0.1208(18) 0.1259(19) 0.1199(18) 0.0013(12) 0.0732(14) -0.0032(13)
N11E 0.104(2) 0.0749(19) 0.092(2) -0.0074(18) 0.0688(17) -0.0133(18)
C12E 0.105(2) 0.075(2) 0.092(2) -0.0075(19) 0.0683(18) -0.0137(18)
C13E 0.105(2) 0.0752(19) 0.093(2) -0.0081(19) 0.0675(18) -0.0134(19)
C14E 0.106(2) 0.0755(19) 0.093(2) -0.0088(19) 0.0678(18) -0.0124(19)
C15E 0.105(2) 0.0756(18) 0.092(2) -0.0084(18) 0.0685(18) -0.0121(18)
C16E 0.104(2) 0.0749(18) 0.0920(19) -0.0075(17) 0.0688(17) -0.0126(17)
N21E 0.102(2) 0.0744(17) 0.0927(18) -0.0056(16) 0.0675(16) -0.0116(16)
N22E 0.103(2) 0.0743(17) 0.0923(18) -0.0061(16) 0.0679(16) -0.0121(16)
C23E 0.103(2) 0.0749(17) 0.0924(18) -0.0066(16) 0.0685(16) -0.0123(16)
C24E 0.103(2) 0.0752(18) 0.0929(19) -0.0061(17) 0.0684(16) -0.0121(17)
C25E 0.103(2) 0.0751(18) 0.0931(19) -0.0059(16) 0.0680(16) -0.0119(17)
C26E 0.101(2) 0.0736(17) 0.0929(18) -0.0047(16) 0.0664(16) -0.0105(16)
N31E 0.089(2) 0.0601(19) 0.093(2) -0.0056(16) 0.0710(17) -0.0039(16)
C32E 0.088(2) 0.060(2) 0.093(2) -0.0054(17) 0.0710(18) -0.0040(16)
C33E 0.088(2) 0.0601(19) 0.093(2) -0.0055(16) 0.0711(18) -0.0039(16)
C34E 0.088(2) 0.0603(19) 0.093(2) -0.0057(16) 0.0712(18) -0.0039(16)
C35E 0.089(2) 0.0604(19) 0.092(2) -0.0061(16) 0.0712(17) -0.0037(16)
C36E 0.089(2) 0.0605(18) 0.0921(19) -0.0060(15) 0.0712(17) -0.0036(15)
N41E 0.0917(19) 0.0621(17) 0.0921(18) -0.0053(14) 0.0702(16) -0.0030(14)
N42E 0.0908(19) 0.0615(17) 0.0917(18) -0.0058(15) 0.0708(16) -0.0034(15)
C43E 0.0898(19) 0.0611(17) 0.0919(18) -0.0060(14) 0.0711(16) -0.0030(14)
C44E 0.090(2) 0.0618(18) 0.0920(19) -0.0061(15) 0.0709(16) -0.0023(15)
C45E 0.0909(19) 0.0621(18) 0.0922(19) -0.0060(15) 0.0703(16) -0.0021(15)
C46E 0.0936(19) 0.0636(17) 0.0925(18) -0.0043(15) 0.0695(16) -0.0043(15)
C51E 0.099(2) 0.0716(18) 0.0927(18) -0.0041(16) 0.0667(16) -0.0088(16)
C52E 0.097(2) 0.0697(18) 0.0936(18) -0.0028(16) 0.0663(16) -0.0077(16)
C53E 0.095(2) 0.0674(18) 0.0934(18) -0.0030(15) 0.0675(17) -0.0060(16)
C54E 0.095(2) 0.0656(17) 0.0929(18) -0.0035(15) 0.0686(16) -0.0058(15)
S55E 0.129(3) 0.0574(19) 0.106(3) -0.0205(17) 0.091(3) -0.0179(19)
N11F 0.125(2) 0.0632(19) 0.093(2) 0.0012(16) 0.077(2) 0.0052(18)
C12F 0.126(2) 0.0637(19) 0.094(2) 0.0013(16) 0.075(2) 0.0056(19)
C13F 0.127(2) 0.0637(19) 0.094(2) 0.0012(17) 0.074(2) 0.0059(19)
C14F 0.126(2) 0.0633(19) 0.095(2) 0.0010(17) 0.075(2) 0.0057(19)
C15F 0.125(2) 0.0626(18) 0.094(2) 0.0008(16) 0.077(2) 0.0054(18)
C16F 0.124(2) 0.0624(17) 0.0934(19) 0.0010(15) 0.0780(19) 0.0047(17)
N21F 0.121(2) 0.0603(17) 0.0926(19) 0.0001(14) 0.0815(18) 0.0027(16)
N22F 0.121(2) 0.0610(17) 0.0923(19) 0.0005(15) 0.0815(19) 0.0030(16)
C23F 0.122(2) 0.0612(17) 0.0926(19) 0.0004(15) 0.0803(19) 0.0039(16)
C24F 0.122(2) 0.0608(18) 0.0925(19) 0.0000(15) 0.0807(19) 0.0038(17)
C25F 0.122(2) 0.0606(18) 0.0924(19) -0.0001(15) 0.0809(19) 0.0034(17)
C26F 0.121(2) 0.0597(16) 0.0935(19) -0.0007(15) 0.0817(18) 0.0018(16)
N31F 0.115(2) 0.0583(18) 0.101(2) -0.0050(16) 0.085(2) -0.0021(17)
C32F 0.114(2) 0.0584(19) 0.101(2) -0.0050(16) 0.085(2) -0.0024(18)
C33F 0.114(2) 0.0591(19) 0.101(2) -0.0048(16) 0.085(2) -0.0026(18)
C34F 0.115(2) 0.0596(19) 0.101(2) -0.0048(17) 0.085(2) -0.0021(18)
C35F 0.115(2) 0.0595(18) 0.101(2) -0.0053(16) 0.085(2) -0.0015(17)
C36F 0.115(2) 0.0586(17) 0.101(2) -0.0053(15) 0.0843(19) -0.0016(16)
N41F 0.119(2) 0.0578(16) 0.1014(19) -0.0051(14) 0.0812(18) -0.0009(16)
N42F 0.117(2) 0.0578(17) 0.1017(19) -0.0052(15) 0.0821(19) -0.0012(16)
C43F 0.117(2) 0.0583(17) 0.1016(19) -0.0053(15) 0.0827(19) -0.0012(16)
C44F 0.118(2) 0.0585(17) 0.1017(19) -0.0051(15) 0.0817(19) -0.0011(17)
C45F 0.118(2) 0.0583(17) 0.1016(19) -0.0048(15) 0.0812(19) -0.0011(17)
C46F 0.119(2) 0.0575(16) 0.1007(19) -0.0048(15) 0.0807(19) -0.0005(16)
C51F 0.120(2) 0.0588(17) 0.0943(19) -0.0016(15) 0.0818(18) 0.0009(16)
C52F 0.120(2) 0.0582(17) 0.0955(19) -0.0028(15) 0.0819(18) -0.0001(16)
C53F 0.119(2) 0.0576(17) 0.0972(19) -0.0040(15) 0.0816(18) -0.0002(16)
C54F 0.119(2) 0.0574(17) 0.0989(19) -0.0045(15) 0.0814(18) -0.0001(16)
S55F 0.133(3) 0.0467(17) 0.101(2) -0.0151(16) 0.084(2) -0.0025(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N31E 2.044(5) . ?
Cu1 N31F 2.054(5) . ?
Cu1 N42E 2.066(5) . ?
Cu1 N11A 2.071(5) . ?
Cu1 N22A 2.297(6) . ?
Cu1 N42F 2.367(6) . ?
Cu2 N22C 2.028(5) . ?
Cu2 N11C 2.030(4) . ?
Cu2 N11B 2.038(4) . ?
Cu2 N31A 2.078(5) . ?
Cu2 N22B 2.326(5) . ?
Cu2 N42A 2.421(5) . ?
Cu3 N31B 2.025(5) . ?
Cu3 N11D 2.034(7) . ?
Cu3 N31C 2.035(5) . ?
Cu3 N42B 2.037(5) . ?
Cu3 N42C 2.330(5) . ?
Cu3 N22D 2.420(7) . ?
Cu4 N31D 2.014(7) . ?
Cu4 N11E 2.020(5) . ?
Cu4 N22F 2.038(5) . ?
Cu4 N11F 2.063(5) . ?
Cu4 N22E 2.302(6) . ?
Cu4 N42D 2.318(8) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C23A 1.361(7) . ?
N21A C26A 1.404(10) . ?
N21A C25A 1.4200 . ?
N21A N22A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.493(13) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.337(6) . ?
N41A C46A 1.397(10) . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.465(12) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.382(11) . ?
C51A S55A 1.717(9) . ?
C52A C53A 1.410(11) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.358(11) . ?
C53A H53A 0.9500 . ?
C54A S55A 1.719(9) . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C23B 1.344(6) . ?
N21B C26B 1.365(10) . ?
N21B N22B 1.4200 . ?
N21B C25B 1.4200 . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.535(13) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C43B 1.314(7) . ?
N41B C46B 1.350(10) . ?
N41B C45B 1.4200 . ?
N41B N42B 1.4200 . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.504(13) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.354(11) . ?
C51B S55B 1.714(9) . ?
C52B C53B 1.414(11) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.380(11) . ?
C53B H53B 0.9500 . ?
C54B S55B 1.727(10) . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C23C 1.330(6) . ?
N21C C26C 1.406(10) . ?
N21C N22C 1.4200 . ?
N21C C25C 1.4200 . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.479(12) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C43C 1.335(7) . ?
N41C C46C 1.398(11) . ?
N41C N42C 1.4200 . ?
N41C C45C 1.4200 . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.493(12) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.358(11) . ?
C51C S55C 1.725(9) . ?
C52C C53C 1.398(11) . ?
C52C H52C 0.9500 . ?
C53C C54C 1.346(11) . ?
C53C H53C 0.9500 . ?
C54C S55C 1.740(9) . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D C23D 1.356(9) . ?
N21D C25D 1.4200 . ?
N21D N22D 1.4200 . ?
N21D C26D 1.423(14) . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C51D 1.450(17) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C43D 1.372(9) . ?
N41D C46D 1.377(14) . ?
N41D C45D 1.4200 . ?
N41D N42D 1.4200 . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C54D 1.563(17) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.375(13) . ?
C51D S55D 1.726(11) . ?
C52D C53D 1.442(13) . ?
C52D H52D 0.9500 . ?
C53D C54D 1.341(13) . ?
C53D H53D 0.9500 . ?
C54D S55D 1.678(12) . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E C23E 1.341(7) . ?
N21E C26E 1.391(12) . ?
N21E C25E 1.4200 . ?
N21E N22E 1.4200 . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C25E H25E 0.9500 . ?
C26E C51E 1.491(14) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E H32E 0.9500 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E C43E 1.346(7) . ?
N41E C46E 1.385(11) . ?
N41E C45E 1.4200 . ?
N41E N42E 1.4200 . ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C45E H45E 0.9500 . ?
C46E C54E 1.474(14) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.324(11) . ?
C51E S55E 1.716(10) . ?
C52E C53E 1.403(12) . ?
C52E H52E 0.9500 . ?
C53E C54E 1.366(11) . ?
C53E H53E 0.9500 . ?
C54E S55E 1.733(9) . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F H12F 0.9500 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F C23F 1.345(7) . ?
N21F C26F 1.397(11) . ?
N21F N22F 1.4200 . ?
N21F C25F 1.4200 . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
C26F C51F 1.531(14) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C33F 1.3900 . ?
C32F H32F 0.9500 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F C43F 1.380(7) . ?
N41F C46F 1.398(11) . ?
N41F C45F 1.4200 . ?
N41F N42F 1.4200 . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C45F H45F 0.9500 . ?
C46F C54F 1.431(14) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.353(11) . ?
C51F S55F 1.697(10) . ?
C52F C53F 1.390(12) . ?
C52F H52F 0.9500 . ?
C53F C54F 1.381(12) . ?
C53F H53F 0.9500 . ?
C54F S55F 1.737(9) . ?
B11 F13 1.361(13) . ?
B11 F14 1.372(13) . ?
B11 F15 1.384(13) . ?
B11 F12 1.389(13) . ?
B21 F24 1.372(13) . ?
B21 F25 1.378(13) . ?
B21 F23 1.428(13) . ?
B21 F22 1.445(13) . ?
B31 F32 1.362(14) . ?
B31 F35 1.381(14) . ?
B31 F34 1.386(14) . ?
B31 F33 1.404(14) . ?

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
_geom_angle_publ_flag
N31E Cu1 N31F 177.7(3) . . ?
N31E Cu1 N42E 79.5(3) . . ?
N31F Cu1 N42E 99.3(3) . . ?
N31E Cu1 N11A 94.9(3) . . ?
N31F Cu1 N11A 86.3(3) . . ?
N42E Cu1 N11A 174.3(3) . . ?
N31E Cu1 N22A 89.8(3) . . ?
N31F Cu1 N22A 92.4(3) . . ?
N42E Cu1 N22A 103.3(3) . . ?
N11A Cu1 N22A 75.2(3) . . ?
N31E Cu1 N42F 102.1(2) . . ?
N31F Cu1 N42F 75.9(2) . . ?
N42E Cu1 N42F 92.1(3) . . ?
N11A Cu1 N42F 90.4(3) . . ?
N22A Cu1 N42F 162.2(2) . . ?
N22C Cu2 N11C 78.8(2) . . ?
N22C Cu2 N11B 101.3(2) . . ?
N11C Cu2 N11B 177.2(2) . . ?
N22C Cu2 N31A 172.1(2) . . ?
N11C Cu2 N31A 94.6(2) . . ?
N11B Cu2 N31A 85.5(3) . . ?
N22C Cu2 N22B 93.6(2) . . ?
N11C Cu2 N22B 100.4(2) . . ?
N11B Cu2 N22B 76.8(2) . . ?
N31A Cu2 N22B 91.9(2) . . ?
N22C Cu2 N42A 101.2(2) . . ?
N11C Cu2 N42A 88.8(2) . . ?
N11B Cu2 N42A 93.9(2) . . ?
N31A Cu2 N42A 74.0(2) . . ?
N22B Cu2 N42A 163.9(2) . . ?
N31B Cu3 N11D 92.7(3) . . ?
N31B Cu3 N31C 173.0(3) . . ?
N11D Cu3 N31C 89.2(3) . . ?
N31B Cu3 N42B 79.0(3) . . ?
N11D Cu3 N42B 164.7(3) . . ?
N31C Cu3 N42B 100.7(3) . . ?
N31B Cu3 N42C 96.6(3) . . ?
N11D Cu3 N42C 97.2(3) . . ?
N31C Cu3 N42C 76.5(3) . . ?
N42B Cu3 N42C 96.5(3) . . ?
N31B Cu3 N22D 92.3(3) . . ?
N11D Cu3 N22D 75.7(4) . . ?
N31C Cu3 N22D 94.7(3) . . ?
N42B Cu3 N22D 91.7(3) . . ?
N42C Cu3 N22D 168.9(3) . . ?
N31D Cu4 N11E 87.0(3) . . ?
N31D Cu4 N22F 165.5(4) . . ?
N11E Cu4 N22F 101.2(3) . . ?
N31D Cu4 N11F 93.9(3) . . ?
N11E Cu4 N11F 172.7(3) . . ?
N22F Cu4 N11F 79.5(3) . . ?
N31D Cu4 N22E 94.6(4) . . ?
N11E Cu4 N22E 77.6(3) . . ?
N22F Cu4 N22E 98.8(3) . . ?
N11F Cu4 N22E 95.0(3) . . ?
N31D Cu4 N42D 79.0(4) . . ?
N11E Cu4 N42D 95.6(3) . . ?
N22F Cu4 N42D 88.3(3) . . ?
N11F Cu4 N42D 91.7(3) . . ?
N22E Cu4 N42D 171.0(3) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Cu1 121.6(4) . . ?
C16A N11A Cu1 118.4(4) . . ?
N11A C12A C13A 120.0 . . ?
N11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C23A C16A C15A 122.1(6) . . ?
C23A C16A N11A 117.8(6) . . ?
C15A C16A N11A 120.0 . . ?
C26A N21A C25A 130.7(7) . . ?
C26A N21A N22A 119.8(7) . . ?
C25A N21A N22A 108.0 . . ?
C23A N22A N21A 108.0 . . ?
C23A N22A Cu1 109.4(4) . . ?
N21A N22A Cu1 141.4(4) . . ?
C16A C23A C24A 134.3(6) . . ?
C16A C23A N22A 117.7(6) . . ?
C24A C23A N22A 108.0 . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A H24A 126.0 . . ?
C25A C24A H24A 126.0 . . ?
C24A C25A N21A 108.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C25A H25A 126.0 . . ?
N21A C26A C51A 109.7(8) . . ?
N21A C26A H26A 109.7 . . ?
C51A C26A H26A 109.7 . . ?
N21A C26A H26B 109.7 . . ?
C51A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Cu2 121.2(3) . . ?
C36A N31A Cu2 118.5(3) . . ?
C33A C32A N31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
N31A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C43A C36A C35A 121.1(5) . . ?
C43A C36A N31A 118.9(5) . . ?
C35A C36A N31A 120.0 . . ?
C46A N41A C45A 127.0(6) . . ?
C46A N41A N42A 123.9(6) . . ?
C45A N41A N42A 108.0 . . ?
C43A N42A N41A 108.0 . . ?
C43A N42A Cu2 104.6(3) . . ?
N41A N42A Cu2 141.7(4) . . ?
C36A C43A N42A 119.4(5) . . ?
C36A C43A C44A 132.6(6) . . ?
N42A C43A C44A 108.0 . . ?
C45A C44A C43A 108.0 . . ?
C45A C44A H44A 126.0 . . ?
C43A C44A H44A 126.0 . . ?
C44A C45A N41A 108.0 . . ?
C44A C45A H45A 126.0 . . ?
N41A C45A H45A 126.0 . . ?
N41A C46A C54A 114.0(9) . . ?
N41A C46A H46A 108.8 . . ?
C54A C46A H46A 108.8 . . ?
N41A C46A H46B 108.8 . . ?
C54A C46A H46B 108.8 . . ?
H46A C46A H46B 107.6 . . ?
C52A C51A C26A 128.3(9) . . ?
C52A C51A S55A 109.3(7) . . ?
C26A C51A S55A 122.4(7) . . ?
C51A C52A C53A 113.7(9) . . ?
C51A C52A H52A 123.2 . . ?
C53A C52A H52A 123.2 . . ?
C54A C53A C52A 112.9(8) . . ?
C54A C53A H53A 123.5 . . ?
C52A C53A H53A 123.5 . . ?
C53A C54A C46A 126.6(9) . . ?
C53A C54A S55A 110.7(7) . . ?
C46A C54A S55A 122.7(7) . . ?
C51A S55A C54A 93.2(4) . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Cu2 119.9(3) . . ?
C16B N11B Cu2 117.6(3) . . ?
N11B C12B C13B 120.0 . . ?
N11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C23B C16B C15B 122.8(5) . . ?
C23B C16B N11B 117.1(5) . . ?
C15B C16B N11B 120.0 . . ?
C26B N21B N22B 121.5(6) . . ?
C26B N21B C25B 130.4(6) . . ?
N22B N21B C25B 108.0 . . ?
N21B N22B C23B 108.0 . . ?
N21B N22B Cu2 145.7(3) . . ?
C23B N22B Cu2 105.5(3) . . ?
C16B C23B C24B 130.6(5) . . ?
C16B C23B N22B 121.3(5) . . ?
C24B C23B N22B 108.0 . . ?
C23B C24B C25B 108.0 . . ?
C23B C24B H24B 126.0 . . ?
C25B C24B H24B 126.0 . . ?
C24B C25B N21B 108.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C25B H25B 126.0 . . ?
N21B C26B C51B 113.3(9) . . ?
N21B C26B H26C 108.9 . . ?
C51B C26B H26C 108.9 . . ?
N21B C26B H26D 108.9 . . ?
C51B C26B H26D 108.9 . . ?
H26C C26B H26D 107.7 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Cu3 126.0(4) . . ?
C36B N31B Cu3 113.7(4) . . ?
N31B C32B C33B 120.0 . . ?
N31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C43B C36B C35B 122.7(6) . . ?
C43B C36B N31B 117.0(6) . . ?
C35B C36B N31B 120.0 . . ?
C46B N41B C45B 125.8(6) . . ?
C46B N41B N42B 126.2(7) . . ?
C45B N41B N42B 108.0 . . ?
C43B N42B N41B 108.0 . . ?
C43B N42B Cu3 112.6(4) . . ?
N41B N42B Cu3 138.7(4) . . ?
C36B C43B C44B 135.1(6) . . ?
C36B C43B N42B 116.6(6) . . ?
C44B C43B N42B 108.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H44B 126.0 . . ?
C45B C44B H44B 126.0 . . ?
C44B C45B N41B 108.0 . . ?
C44B C45B H45B 126.0 . . ?
N41B C45B H45B 126.0 . . ?
N41B C46B C54B 112.9(9) . . ?
N41B C46B H46C 109.0 . . ?
C54B C46B H46C 109.0 . . ?
N41B C46B H46D 109.0 . . ?
C54B C46B H46D 109.0 . . ?
H46C C46B H46D 107.8 . . ?
C52B C51B C26B 127.7(9) . . ?
C52B C51B S55B 111.7(8) . . ?
C26B C51B S55B 120.6(7) . . ?
C51B C52B C53B 113.3(9) . . ?
C51B C52B H52B 123.4 . . ?
C53B C52B H52B 123.4 . . ?
C54B C53B C52B 112.2(9) . . ?
C54B C53B H53B 123.9 . . ?
C52B C53B H53B 123.9 . . ?
C53B C54B C46B 125.9(9) . . ?
C53B C54B S55B 110.8(8) . . ?
C46B C54B S55B 122.3(7) . . ?
C51B S55B C54B 91.9(5) . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Cu2 124.7(3) . . ?
C16C N11C Cu2 115.2(3) . . ?
C13C C12C N11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
N11C C12C H12C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C23C C16C C15C 124.4(5) . . ?
C23C C16C N11C 115.4(5) . . ?
C15C C16C N11C 120.0 . . ?
C26C N21C N22C 127.1(6) . . ?
C26C N21C C25C 124.9(6) . . ?
N22C N21C C25C 108.0 . . ?
C23C N22C N21C 108.0 . . ?
C23C N22C Cu2 113.2(3) . . ?
N21C N22C Cu2 138.8(3) . . ?
C16C C23C N22C 117.2(5) . . ?
C16C C23C C24C 134.7(5) . . ?
N22C C23C C24C 108.0 . . ?
C25C C24C C23C 108.0 . . ?
C25C C24C H24C 126.0 . . ?
C23C C24C H24C 126.0 . . ?
C24C C25C N21C 108.0 . . ?
C24C C25C H25C 126.0 . . ?
N21C C25C H25C 126.0 . . ?
N21C C26C C51C 113.8(8) . . ?
N21C C26C H26E 108.8 . . ?
C51C C26C H26E 108.8 . . ?
N21C C26C H26F 108.8 . . ?
C51C C26C H26F 108.8 . . ?
H26E C26C H26F 107.7 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Cu3 121.7(4) . . ?
C36C N31C Cu3 117.8(4) . . ?
N31C C32C C33C 120.0 . . ?
N31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C43C C36C C35C 121.3(6) . . ?
C43C C36C N31C 118.7(6) . . ?
C35C C36C N31C 120.0 . . ?
C46C N41C N42C 123.4(7) . . ?
C46C N41C C45C 128.6(7) . . ?
N42C N41C C45C 108.0 . . ?
C43C N42C N41C 108.0 . . ?
C43C N42C Cu3 106.6(4) . . ?
N41C N42C Cu3 143.5(4) . . ?
C36C C43C C44C 132.9(6) . . ?
C36C C43C N42C 119.1(6) . . ?
C44C C43C N42C 108.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H44C 126.0 . . ?
C45C C44C H44C 126.0 . . ?
C44C C45C N41C 108.0 . . ?
C44C C45C H45C 126.0 . . ?
N41C C45C H45C 126.0 . . ?
N41C C46C C54C 113.0(8) . . ?
N41C C46C H46E 109.0 . . ?
C54C C46C H46E 109.0 . . ?
N41C C46C H46F 109.0 . . ?
C54C C46C H46F 109.0 . . ?
H46E C46C H46F 107.8 . . ?
C52C C51C C26C 124.9(9) . . ?
C52C C51C S55C 111.8(7) . . ?
C26C C51C S55C 123.3(7) . . ?
C51C C52C C53C 111.8(9) . . ?
C51C C52C H52C 124.1 . . ?
C53C C52C H52C 124.1 . . ?
C54C C53C C52C 115.1(9) . . ?
C54C C53C H53C 122.4 . . ?
C52C C53C H53C 122.4 . . ?
C53C C54C C46C 129.8(9) . . ?
C53C C54C S55C 110.0(7) . . ?
C46C C54C S55C 120.1(7) . . ?
C51C S55C C54C 91.2(4) . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Cu3 121.3(6) . . ?
C16D N11D Cu3 118.6(6) . . ?
N11D C12D C13D 120.0 . . ?
N11D C12D H12D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C13D C14D C15D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C16D C15D C14D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C23D C16D C15D 118.9(9) . . ?
C23D C16D N11D 121.0(9) . . ?
C15D C16D N11D 120.0 . . ?
C25D N21D N22D 108.0 . . ?
C25D N21D C26D 131.0(9) . . ?
N22D N21D C26D 120.8(9) . . ?
C23D N22D N21D 108.0 . . ?
C23D N22D Cu3 106.0(6) . . ?
N21D N22D Cu3 145.8(6) . . ?
C16D C23D N22D 118.3(9) . . ?
C16D C23D C24D 133.6(9) . . ?
N22D C23D C24D 108.0 . . ?
C25D C24D C23D 108.0 . . ?
C25D C24D H24D 126.0 . . ?
C23D C24D H24D 126.0 . . ?
N21D C25D C24D 108.0 . . ?
N21D C25D H25D 126.0 . . ?
C24D C25D H25D 126.0 . . ?
N21D C26D C51D 101.2(11) . . ?
N21D C26D H26G 111.5 . . ?
C51D C26D H26G 111.5 . . ?
N21D C26D H26H 111.5 . . ?
C51D C26D H26H 111.5 . . ?
H26G C26D H26H 109.3 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Cu4 122.9(6) . . ?
C36D N31D Cu4 116.9(6) . . ?
C33D C32D N31D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
N31D C32D H32D 120.0 . . ?
C34D C33D C32D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C34D C35D C36D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C43D C36D C35D 121.7(9) . . ?
C43D C36D N31D 118.2(9) . . ?
C35D C36D N31D 120.0 . . ?
C46D N41D C45D 128.7(10) . . ?
C46D N41D N42D 123.2(10) . . ?
C45D N41D N42D 108.0 . . ?
C43D N42D N41D 108.0 . . ?
C43D N42D Cu4 104.7(6) . . ?
N41D N42D Cu4 147.2(6) . . ?
C36D C43D N42D 121.2(9) . . ?
C36D C43D C44D 130.8(9) . . ?
N42D C43D C44D 108.0 . . ?
C45D C44D C43D 108.0 . . ?
C45D C44D H44D 126.0 . . ?
C43D C44D H44D 126.0 . . ?
C44D C45D N41D 108.0 . . ?
C44D C45D H45D 126.0 . . ?
N41D C45D H45D 126.0 . . ?
N41D C46D C54D 115.1(12) . . ?
N41D C46D H46G 108.5 . . ?
C54D C46D H46G 108.5 . . ?
N41D C46D H46H 108.5 . . ?
C54D C46D H46H 108.5 . . ?
H46G C46D H46H 107.5 . . ?
C52D C51D C26D 133.9(12) . . ?
C52D C51D S55D 107.6(9) . . ?
C26D C51D S55D 117.6(10) . . ?
C51D C52D C53D 115.7(11) . . ?
C51D C52D H52D 122.1 . . ?
C53D C52D H52D 122.1 . . ?
C54D C53D C52D 108.9(11) . . ?
C54D C53D H53D 125.6 . . ?
C52D C53D H53D 125.6 . . ?
C53D C54D C46D 122.4(12) . . ?
C53D C54D S55D 114.5(10) . . ?
C46D C54D S55D 122.5(11) . . ?
C54D S55D C51D 93.2(6) . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Cu4 121.7(4) . . ?
C16E N11E Cu4 117.3(4) . . ?
C13E C12E N11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
N11E C12E H12E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C23E C16E C15E 121.8(6) . . ?
C23E C16E N11E 117.7(6) . . ?
C15E C16E N11E 120.0 . . ?
C26E N21E C25E 128.4(7) . . ?
C26E N21E N22E 123.5(7) . . ?
C25E N21E N22E 108.0 . . ?
C23E N22E N21E 108.0 . . ?
C23E N22E Cu4 105.0(4) . . ?
N21E N22E Cu4 144.4(4) . . ?
C16E C23E N22E 120.8(6) . . ?
C16E C23E C24E 131.2(6) . . ?
N22E C23E C24E 108.0 . . ?
C25E C24E C23E 108.0 . . ?
C25E C24E H24E 126.0 . . ?
C23E C24E H24E 126.0 . . ?
N21E C25E C24E 108.0 . . ?
N21E C25E H25E 126.0 . . ?
C24E C25E H25E 126.0 . . ?
N21E C26E C51E 111.9(10) . . ?
N21E C26E H26I 109.2 . . ?
C51E C26E H26I 109.2 . . ?
N21E C26E H26J 109.2 . . ?
C51E C26E H26J 109.2 . . ?
H26I C26E H26J 107.9 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Cu1 125.1(3) . . ?
C36E N31E Cu1 114.9(3) . . ?
N31E C32E C33E 120.0 . . ?
N31E C32E H32E 120.0 . . ?
C33E C32E H32E 120.0 . . ?
C34E C33E C32E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C33E C34E C35E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C36E C35E C34E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C43E C36E C35E 124.5(5) . . ?
C43E C36E N31E 115.4(5) . . ?
C35E C36E N31E 120.0 . . ?
C46E N41E C45E 128.1(7) . . ?
C46E N41E N42E 123.9(7) . . ?
C45E N41E N42E 108.0 . . ?
C43E N42E N41E 108.0 . . ?
C43E N42E Cu1 111.2(4) . . ?
N41E N42E Cu1 140.7(4) . . ?
C36E C43E N42E 118.9(6) . . ?
C36E C43E C44E 133.1(5) . . ?
N42E C43E C44E 108.0 . . ?
C45E C44E C43E 108.0 . . ?
C45E C44E H44E 126.0 . . ?
C43E C44E H44E 126.0 . . ?
N41E C45E C44E 108.0 . . ?
N41E C45E H45E 126.0 . . ?
C44E C45E H45E 126.0 . . ?
N41E C46E C54E 110.9(9) . . ?
N41E C46E H46I 109.5 . . ?
C54E C46E H46I 109.5 . . ?
N41E C46E H46J 109.5 . . ?
C54E C46E H46J 109.5 . . ?
H46I C46E H46J 108.0 . . ?
C52E C51E C26E 126.2(10) . . ?
C52E C51E S55E 112.4(8) . . ?
C26E C51E S55E 121.1(8) . . ?
C51E C52E C53E 112.4(10) . . ?
C51E C52E H52E 123.8 . . ?
C53E C52E H52E 123.8 . . ?
C54E C53E C52E 114.6(9) . . ?
C54E C53E H53E 122.7 . . ?
C52E C53E H53E 122.7 . . ?
C53E C54E C46E 130.1(9) . . ?
C53E C54E S55E 108.8(8) . . ?
C46E C54E S55E 120.5(8) . . ?
C51E S55E C54E 91.8(5) . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Cu4 126.9(4) . . ?
C16F N11F Cu4 113.1(4) . . ?
C13F C12F N11F 120.0 . . ?
C13F C12F H12F 120.0 . . ?
N11F C12F H12F 120.0 . . ?
C14F C13F C12F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C16F C15F C14F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C23F C16F C15F 122.5(6) . . ?
C23F C16F N11F 117.5(6) . . ?
C15F C16F N11F 120.0 . . ?
C26F N21F N22F 123.4(7) . . ?
C26F N21F C25F 128.4(7) . . ?
N22F N21F C25F 108.0 . . ?
C23F N22F N21F 108.0 . . ?
C23F N22F Cu4 113.3(4) . . ?
N21F N22F Cu4 138.7(4) . . ?
C16F C23F N22F 116.5(6) . . ?
C16F C23F C24F 135.4(6) . . ?
N22F C23F C24F 108.0 . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F H24F 126.0 . . ?
C23F C24F H24F 126.0 . . ?
C24F C25F N21F 108.0 . . ?
C24F C25F H25F 126.0 . . ?
N21F C25F H25F 126.0 . . ?
N21F C26F C51F 112.4(9) . . ?
N21F C26F H26K 109.1 . . ?
C51F C26F H26K 109.1 . . ?
N21F C26F H26L 109.1 . . ?
C51F C26F H26L 109.1 . . ?
H26K C26F H26L 107.9 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Cu1 121.9(4) . . ?
C36F N31F Cu1 117.8(4) . . ?
C33F C32F N31F 120.0 . . ?
C33F C32F H32F 120.0 . . ?
N31F C32F H32F 120.0 . . ?
C34F C33F C32F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C33F C34F C35F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C43F C36F C35F 119.5(5) . . ?
C43F C36F N31F 120.5(5) . . ?
C35F C36F N31F 120.0 . . ?
C46F N41F C45F 131.7(7) . . ?
C46F N41F N42F 120.3(7) . . ?
C45F N41F N42F 108.0 . . ?
C43F N42F N41F 108.0 . . ?
C43F N42F Cu1 108.4(4) . . ?
N41F N42F Cu1 143.1(4) . . ?
C36F C43F C44F 135.5(6) . . ?
C36F C43F N42F 116.4(6) . . ?
C44F C43F N42F 108.0 . . ?
C43F C44F C45F 108.0 . . ?
C43F C44F H44F 126.0 . . ?
C45F C44F H44F 126.0 . . ?
C44F C45F N41F 108.0 . . ?
C44F C45F H45F 126.0 . . ?
N41F C45F H45F 126.0 . . ?
N41F C46F C54F 109.6(10) . . ?
N41F C46F H46K 109.7 . . ?
C54F C46F H46K 109.7 . . ?
N41F C46F H46L 109.7 . . ?
C54F C46F H46L 109.7 . . ?
H46K C46F H46L 108.2 . . ?
C52F C51F C26F 124.1(10) . . ?
C52F C51F S55F 112.7(8) . . ?
C26F C51F S55F 123.0(7) . . ?
C51F C52F C53F 111.1(10) . . ?
C51F C52F H52F 124.5 . . ?
C53F C52F H52F 124.5 . . ?
C54F C53F C52F 116.0(9) . . ?
C54F C53F H53F 122.0 . . ?
C52F C53F H53F 122.0 . . ?
C53F C54F C46F 129.7(10) . . ?
C53F C54F S55F 107.5(8) . . ?
C46F C54F S55F 122.8(8) . . ?
C51F S55F C54F 92.6(5) . . ?
F13 B11 F14 112.5(10) . . ?
F13 B11 F15 109.7(10) . . ?
F14 B11 F15 106.5(10) . . ?
F13 B11 F12 108.8(10) . . ?
F14 B11 F12 109.0(10) . . ?
F15 B11 F12 110.2(10) . . ?
F24 B21 F25 114.0(11) . . ?
F24 B21 F23 108.1(10) . . ?
F25 B21 F23 109.5(10) . . ?
F24 B21 F22 108.4(10) . . ?
F25 B21 F22 110.4(10) . . ?
F23 B21 F22 106.2(10) . . ?
F32 B31 F35 109.8(11) . . ?
F32 B31 F34 111.3(11) . . ?
F35 B31 F34 111.4(11) . . ?
F32 B31 F33 109.8(11) . . ?
F35 B31 F33 109.2(11) . . ?
F34 B31 F33 105.2(11) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31E Cu1 N11A C12A -85.1(4) . . . . ?
N31F Cu1 N11A C12A 92.9(4) . . . . ?
N42E Cu1 N11A C12A -98(3) . . . . ?
N22A Cu1 N11A C12A -173.6(4) . . . . ?
N42F Cu1 N11A C12A 17.0(4) . . . . ?
N31E Cu1 N11A C16A 97.2(4) . . . . ?
N31F Cu1 N11A C16A -84.8(4) . . . . ?
N42E Cu1 N11A C16A 84(3) . . . . ?
N22A Cu1 N11A C16A 8.7(3) . . . . ?
N42F Cu1 N11A C16A -160.6(4) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Cu1 N11A C12A C13A -177.6(4) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C23A -177.0(7) . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C23A 177.2(7) . . . . ?
Cu1 N11A C16A C23A -5.1(6) . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Cu1 N11A C16A C15A 177.7(4) . . . . ?
C26A N21A N22A C23A 167.5(7) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Cu1 -27.5(9) . . . . ?
C25A N21A N22A Cu1 165.0(7) . . . . ?
N31E Cu1 N22A C23A -105.9(4) . . . . ?
N31F Cu1 N22A C23A 74.8(4) . . . . ?
N42E Cu1 N22A C23A 174.9(3) . . . . ?
N11A Cu1 N22A C23A -10.8(3) . . . . ?
N42F Cu1 N22A C23A 26.4(9) . . . . ?
N31E Cu1 N22A N21A 89.3(6) . . . . ?
N31F Cu1 N22A N21A -90.1(6) . . . . ?
N42E Cu1 N22A N21A 10.1(6) . . . . ?
N11A Cu1 N22A N21A -175.6(6) . . . . ?
N42F Cu1 N22A N21A -138.4(8) . . . . ?
C15A C16A C23A C24A -5.6(10) . . . . ?
N11A C16A C23A C24A 177.3(5) . . . . ?
C15A C16A C23A N22A 171.4(4) . . . . ?
N11A C16A C23A N22A -5.7(7) . . . . ?
N21A N22A C23A C16A -177.7(7) . . . . ?
Cu1 N22A C23A C16A 12.1(6) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Cu1 N22A C23A C24A -170.1(5) . . . . ?
C16A C23A C24A C25A 177.2(9) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C26A N21A C25A C24A -165.7(8) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
C25A N21A C26A C51A 92.4(10) . . . . ?
N22A N21A C26A C51A -71.9(10) . . . . ?
N22C Cu2 N31A C32A -120.0(18) . . . . ?
N11C Cu2 N31A C32A -86.3(4) . . . . ?
N11B Cu2 N31A C32A 90.9(4) . . . . ?
N22B Cu2 N31A C32A 14.3(3) . . . . ?
N42A Cu2 N31A C32A -173.8(4) . . . . ?
N22C Cu2 N31A C36A 66.0(19) . . . . ?
N11C Cu2 N31A C36A 99.8(3) . . . . ?
N11B Cu2 N31A C36A -83.1(3) . . . . ?
N22B Cu2 N31A C36A -159.6(3) . . . . ?
N42A Cu2 N31A C36A 12.3(3) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Cu2 N31A C32A C33A -173.9(4) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C43A 178.6(7) . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C43A -178.7(6) . . . . ?
Cu2 N31A C36A C43A -4.7(6) . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Cu2 N31A C36A C35A 174.0(4) . . . . ?
C46A N41A N42A C43A 168.6(8) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A Cu2 -44.1(9) . . . . ?
C45A N41A N42A Cu2 147.2(6) . . . . ?
N22C Cu2 N42A C43A 169.3(3) . . . . ?
N11C Cu2 N42A C43A -112.3(3) . . . . ?
N11B Cu2 N42A C43A 67.0(3) . . . . ?
N31A Cu2 N42A C43A -17.2(3) . . . . ?
N22B Cu2 N42A C43A 13.3(9) . . . . ?
N22C Cu2 N42A N41A 21.5(6) . . . . ?
N11C Cu2 N42A N41A 99.9(6) . . . . ?
N11B Cu2 N42A N41A -80.8(6) . . . . ?
N31A Cu2 N42A N41A -165.0(6) . . . . ?
N22B Cu2 N42A N41A -134.6(8) . . . . ?
C35A C36A C43A N42A 167.1(4) . . . . ?
N31A C36A C43A N42A -14.3(7) . . . . ?
C35A C36A C43A C44A -10.8(9) . . . . ?
N31A C36A C43A C44A 167.8(5) . . . . ?
N41A N42A C43A C36A -178.4(7) . . . . ?
Cu2 N42A C43A C36A 21.9(6) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Cu2 N42A C43A C44A -159.7(4) . . . . ?
C36A C43A C44A C45A 178.1(8) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C46A N41A C45A C44A -168.2(8) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C45A N41A C46A C54A 80.8(10) . . . . ?
N42A N41A C46A C54A -85.6(10) . . . . ?
N21A C26A C51A C52A -12.3(16) . . . . ?
N21A C26A C51A S55A 170.5(7) . . . . ?
C26A C51A C52A C53A 177.8(11) . . . . ?
S55A C51A C52A C53A -4.6(12) . . . . ?
C51A C52A C53A C54A 3.3(14) . . . . ?
C52A C53A C54A C46A 177.6(10) . . . . ?
C52A C53A C54A S55A -0.4(12) . . . . ?
N41A C46A C54A C53A -82.7(13) . . . . ?
N41A C46A C54A S55A 95.0(11) . . . . ?
C52A C51A S55A C54A 3.8(9) . . . . ?
C26A C51A S55A C54A -178.5(10) . . . . ?
C53A C54A S55A C51A -2.0(9) . . . . ?
C46A C54A S55A C51A 180.0(9) . . . . ?
N22C Cu2 N11B C12B -94.6(4) . . . . ?
N11C Cu2 N11B C12B 173(50) . . . . ?
N31A Cu2 N11B C12B 81.3(4) . . . . ?
N22B Cu2 N11B C12B 174.4(4) . . . . ?
N42A Cu2 N11B C12B 7.7(4) . . . . ?
N22C Cu2 N11B C16B 103.4(4) . . . . ?
N11C Cu2 N11B C16B 11(6) . . . . ?
N31A Cu2 N11B C16B -80.8(4) . . . . ?
N22B Cu2 N11B C16B 12.3(3) . . . . ?
N42A Cu2 N11B C16B -154.4(3) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Cu2 N11B C12B C13B -161.6(5) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C23B 176.3(7) . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C23B -176.5(7) . . . . ?
Cu2 N11B C16B C23B -14.5(6) . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Cu2 N11B C16B C15B 162.0(4) . . . . ?
C26B N21B N22B C23B -177.0(9) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Cu2 -10.4(11) . . . . ?
C25B N21B N22B Cu2 166.7(8) . . . . ?
N22C Cu2 N22B N21B 84.0(7) . . . . ?
N11C Cu2 N22B N21B 4.7(7) . . . . ?
N11B Cu2 N22B N21B -175.2(8) . . . . ?
N31A Cu2 N22B N21B -90.3(7) . . . . ?
N42A Cu2 N22B N21B -119.5(9) . . . . ?
N22C Cu2 N22B C23B -109.1(4) . . . . ?
N11C Cu2 N22B C23B 171.6(3) . . . . ?
N11B Cu2 N22B C23B -8.4(4) . . . . ?
N31A Cu2 N22B C23B 76.6(4) . . . . ?
N42A Cu2 N22B C23B 47.3(9) . . . . ?
C15B C16B C23B C24B 4.7(10) . . . . ?
N11B C16B C23B C24B -178.8(5) . . . . ?
C15B C16B C23B N22B -170.6(4) . . . . ?
N11B C16B C23B N22B 5.8(8) . . . . ?
N21B N22B C23B C16B 176.3(8) . . . . ?
Cu2 N22B C23B C16B 4.0(7) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
Cu2 N22B C23B C24B -172.2(5) . . . . ?
C16B C23B C24B C25B -175.8(9) . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C26B N21B C25B C24B 176.7(10) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
N22B N21B C26B C51B -107.1(8) . . . . ?
C25B N21B C26B C51B 76.6(11) . . . . ?
N11D Cu3 N31B C32B 16.0(5) . . . . ?
N31C Cu3 N31B C32B -89(2) . . . . ?
N42B Cu3 N31B C32B -176.9(5) . . . . ?
N42C Cu3 N31B C32B -81.5(4) . . . . ?
N22D Cu3 N31B C32B 91.8(5) . . . . ?
N11D Cu3 N31B C36B -158.1(4) . . . . ?
N31C Cu3 N31B C36B 97(2) . . . . ?
N42B Cu3 N31B C36B 8.9(4) . . . . ?
N42C Cu3 N31B C36B 104.3(3) . . . . ?
N22D Cu3 N31B C36B -82.4(4) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Cu3 N31B C32B C33B -173.8(5) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C43B -174.6(8) . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C43B 174.9(7) . . . . ?
Cu3 N31B C36B C43B -10.6(6) . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Cu3 N31B C36B C35B 174.6(5) . . . . ?
C46B N41B N42B C43B -178.5(9) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
C46B N41B N42B Cu3 -9.4(11) . . . . ?
C45B N41B N42B Cu3 169.0(7) . . . . ?
N31B Cu3 N42B C43B -6.2(4) . . . . ?
N11D Cu3 N42B C43B 51.7(13) . . . . ?
N31C Cu3 N42B C43B -179.1(4) . . . . ?
N42C Cu3 N42B C43B -101.7(4) . . . . ?
N22D Cu3 N42B C43B 85.8(4) . . . . ?
N31B Cu3 N42B N41B -174.9(7) . . . . ?
N11D Cu3 N42B N41B -117.0(13) . . . . ?
N31C Cu3 N42B N41B 12.2(7) . . . . ?
N42C Cu3 N42B N41B 89.6(6) . . . . ?
N22D Cu3 N42B N41B -82.9(6) . . . . ?
C35B C36B C43B C44B -7.1(11) . . . . ?
N31B C36B C43B C44B 178.2(6) . . . . ?
C35B C36B C43B N42B 179.9(4) . . . . ?
N31B C36B C43B N42B 5.2(8) . . . . ?
N41B N42B C43B C36B 174.8(8) . . . . ?
Cu3 N42B C43B C36B 2.6(7) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
Cu3 N42B C43B C44B -172.2(5) . . . . ?
C36B C43B C44B C45B -173.4(10) . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
C46B N41B C45B C44B 178.5(9) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
C45B N41B C46B C54B 99.5(9) . . . . ?
N42B N41B C46B C54B -82.3(11) . . . . ?
N21B C26B C51B C52B -107.8(12) . . . . ?
N21B C26B C51B S55B 70.5(10) . . . . ?
C26B C51B C52B C53B -178.6(9) . . . . ?
S55B C51B C52B C53B 3.0(11) . . . . ?
C51B C52B C53B C54B -4.2(13) . . . . ?
C52B C53B C54B C46B 171.8(9) . . . . ?
C52B C53B C54B S55B 3.5(11) . . . . ?
N41B C46B C54B C53B 147.0(10) . . . . ?
N41B C46B C54B S55B -45.9(12) . . . . ?
C52B C51B S55B C54B -0.8(8) . . . . ?
C26B C51B S55B C54B -179.4(8) . . . . ?
C53B C54B S55B C51B -1.5(8) . . . . ?
C46B C54B S55B C51B -170.4(8) . . . . ?
N22C Cu2 N11C C12C 176.6(4) . . . . ?
N11B Cu2 N11C C12C -91(6) . . . . ?
N31A Cu2 N11C C12C 1.1(4) . . . . ?
N22B Cu2 N11C C12C -91.7(4) . . . . ?
N42A Cu2 N11C C12C 75.0(3) . . . . ?
N22C Cu2 N11C C16C -1.3(3) . . . . ?
N11B Cu2 N11C C16C 91(6) . . . . ?
N31A Cu2 N11C C16C -176.9(3) . . . . ?
N22B Cu2 N11C C16C 90.3(3) . . . . ?
N42A Cu2 N11C C16C -103.0(3) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Cu2 N11C C12C C13C -177.9(4) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C C23C 174.6(7) . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C23C -175.1(6) . . . . ?
Cu2 N11C C16C C23C 3.0(5) . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Cu2 N11C C16C C15C 178.1(4) . . . . ?
C26C N21C N22C C23C 179.6(8) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
C26C N21C N22C Cu2 0.9(9) . . . . ?
C25C N21C N22C Cu2 -178.7(6) . . . . ?
N11C Cu2 N22C C23C -0.4(3) . . . . ?
N11B Cu2 N22C C23C -177.5(3) . . . . ?
N31A Cu2 N22C C23C 34.0(19) . . . . ?
N22B Cu2 N22C C23C -100.3(3) . . . . ?
N42A Cu2 N22C C23C 86.2(3) . . . . ?
N11C Cu2 N22C N21C 178.2(6) . . . . ?
N11B Cu2 N22C N21C 1.1(6) . . . . ?
N31A Cu2 N22C N21C -147.4(16) . . . . ?
N22B Cu2 N22C N21C 78.3(6) . . . . ?
N42A Cu2 N22C N21C -95.2(5) . . . . ?
C15C C16C C23C N22C -178.2(4) . . . . ?
N11C C16C C23C N22C -3.4(7) . . . . ?
C15C C16C C23C C24C 6.0(9) . . . . ?
N11C C16C C23C C24C -179.1(5) . . . . ?
N21C N22C C23C C16C -176.8(7) . . . . ?
Cu2 N22C C23C C16C 2.2(6) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
Cu2 N22C C23C C24C 179.0(4) . . . . ?
C16C C23C C24C C25C 176.0(9) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
C26C N21C C25C C24C -179.6(8) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
N22C N21C C26C C51C -114.6(8) . . . . ?
C25C N21C C26C C51C 64.8(10) . . . . ?
N31B Cu3 N31C C32C -179(100) . . . . ?
N11D Cu3 N31C C32C 75.8(4) . . . . ?
N42B Cu3 N31C C32C -92.4(4) . . . . ?
N42C Cu3 N31C C32C 173.4(4) . . . . ?
N22D Cu3 N31C C32C 0.2(4) . . . . ?
N31B Cu3 N31C C36C 9(2) . . . . ?
N11D Cu3 N31C C36C -96.0(4) . . . . ?
N42B Cu3 N31C C36C 95.8(4) . . . . ?
N42C Cu3 N31C C36C 1.6(3) . . . . ?
N22D Cu3 N31C C36C -171.5(4) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Cu3 N31C C32C C33C -171.6(4) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C C43C -179.3(7) . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C43C 179.3(7) . . . . ?
Cu3 N31C C36C C43C -8.8(6) . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Cu3 N31C C36C C35C 171.9(4) . . . . ?
C46C N41C N42C C43C 180.0(8) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
C46C N41C N42C Cu3 19.3(9) . . . . ?
C45C N41C N42C Cu3 -160.7(6) . . . . ?
N31B Cu3 N42C C43C -174.4(3) . . . . ?
N11D Cu3 N42C C43C 92.1(4) . . . . ?
N31C Cu3 N42C C43C 4.7(3) . . . . ?
N42B Cu3 N42C C43C -94.7(3) . . . . ?
N22D Cu3 N42C C43C 42.7(15) . . . . ?
N31B Cu3 N42C N41C -13.5(6) . . . . ?
N11D Cu3 N42C N41C -107.1(6) . . . . ?
N31C Cu3 N42C N41C 165.6(6) . . . . ?
N42B Cu3 N42C N41C 66.1(6) . . . . ?
N22D Cu3 N42C N41C -156.4(13) . . . . ?
C35C C36C C43C C44C 14.1(9) . . . . ?
N31C C36C C43C C44C -165.2(5) . . . . ?
C35C C36C C43C N42C -166.8(4) . . . . ?
N31C C36C C43C N42C 13.9(7) . . . . ?
N41C N42C C43C C36C -179.3(7) . . . . ?
Cu3 N42C C43C C36C -11.2(6) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
Cu3 N42C C43C C44C 168.2(4) . . . . ?
C36C C43C C44C C45C 179(100) . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
C46C N41C C45C C44C -180.0(8) . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
N42C N41C C46C C54C -90.7(10) . . . . ?
C45C N41C C46C C54C 89.3(9) . . . . ?
N21C C26C C51C C52C -112.9(11) . . . . ?
N21C C26C C51C S55C 66.8(11) . . . . ?
C26C C51C C52C C53C -177.7(9) . . . . ?
S55C C51C C52C C53C 2.6(11) . . . . ?
C51C C52C C53C C54C -1.2(13) . . . . ?
C52C C53C C54C C46C 176.0(10) . . . . ?
C52C C53C C54C S55C -0.7(12) . . . . ?
N41C C46C C54C C53C 143.2(11) . . . . ?
N41C C46C C54C S55C -40.4(12) . . . . ?
C52C C51C S55C C54C -2.6(8) . . . . ?
C26C C51C S55C C54C 177.7(9) . . . . ?
C53C C54C S55C C51C 1.9(8) . . . . ?
C46C C54C S55C C51C -175.2(9) . . . . ?
N31B Cu3 N11D C12D -88.0(5) . . . . ?
N31C Cu3 N11D C12D 85.2(5) . . . . ?
N42B Cu3 N11D C12D -144.4(11) . . . . ?
N42C Cu3 N11D C12D 9.0(5) . . . . ?
N22D Cu3 N11D C12D -179.7(6) . . . . ?
N31B Cu3 N11D C16D 89.2(5) . . . . ?
N31C Cu3 N11D C16D -97.6(5) . . . . ?
N42B Cu3 N11D C16D 32.8(14) . . . . ?
N42C Cu3 N11D C16D -173.8(4) . . . . ?
N22D Cu3 N11D C16D -2.5(4) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Cu3 N11D C12D C13D 177.2(6) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D C23D -176.9(10) . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C23D 176.8(10) . . . . ?
Cu3 N11D C16D C23D -0.4(9) . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Cu3 N11D C16D C15D -177.3(6) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
C26D N21D N22D C23D 175.7(11) . . . . ?
C25D N21D N22D Cu3 -174.0(10) . . . . ?
C26D N21D N22D Cu3 1.7(14) . . . . ?
N31B Cu3 N22D C23D -87.4(5) . . . . ?
N11D Cu3 N22D C23D 4.7(5) . . . . ?
N31C Cu3 N22D C23D 92.6(4) . . . . ?
N42B Cu3 N22D C23D -166.5(4) . . . . ?
N42C Cu3 N22D C23D 55.7(16) . . . . ?
N31B Cu3 N22D N21D 86.7(9) . . . . ?
N11D Cu3 N22D N21D 178.8(10) . . . . ?
N31C Cu3 N22D N21D -93.3(9) . . . . ?
N42B Cu3 N22D N21D 7.6(9) . . . . ?
N42C Cu3 N22D N21D -130.2(14) . . . . ?
C15D C16D C23D N22D -177.6(5) . . . . ?
N11D C16D C23D N22D 5.5(11) . . . . ?
C15D C16D C23D C24D -1.8(13) . . . . ?
N11D C16D C23D C24D -178.6(7) . . . . ?
N21D N22D C23D C16D 176.9(10) . . . . ?
Cu3 N22D C23D C16D -6.6(9) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
Cu3 N22D C23D C24D 176.5(6) . . . . ?
C16D C23D C24D C25D -176.2(13) . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
C26D N21D C25D C24D -175.2(12) . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
C25D N21D C26D C51D 76.3(14) . . . . ?
N22D N21D C26D C51D -98.4(11) . . . . ?
N11E Cu4 N31D C32D 87.0(5) . . . . ?
N22F Cu4 N31D C32D -147.8(12) . . . . ?
N11F Cu4 N31D C32D -85.8(5) . . . . ?
N22E Cu4 N31D C32D 9.6(5) . . . . ?
N42D Cu4 N31D C32D -176.7(6) . . . . ?
N11E Cu4 N31D C36D -97.1(5) . . . . ?
N22F Cu4 N31D C36D 28.1(15) . . . . ?
N11F Cu4 N31D C36D 90.2(5) . . . . ?
N22E Cu4 N31D C36D -174.5(4) . . . . ?
N42D Cu4 N31D C36D -0.8(5) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Cu4 N31D C32D C33D 175.8(6) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D C43D -177.0(10) . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C43D 177.1(10) . . . . ?
Cu4 N31D C36D C43D 1.1(9) . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Cu4 N31D C36D C35D -176.0(6) . . . . ?
C46D N41D N42D C43D 176.9(12) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
C46D N41D N42D Cu4 -7.5(16) . . . . ?
C45D N41D N42D Cu4 175.6(11) . . . . ?
N31D Cu4 N42D C43D 0.4(5) . . . . ?
N11E Cu4 N42D C43D 86.2(5) . . . . ?
N22F Cu4 N42D C43D -172.6(5) . . . . ?
N11F Cu4 N42D C43D -93.2(5) . . . . ?
N22E Cu4 N42D C43D 45(2) . . . . ?
N31D Cu4 N42D N41D -175.2(11) . . . . ?
N11E Cu4 N42D N41D -89.4(10) . . . . ?
N22F Cu4 N42D N41D 11.7(10) . . . . ?
N11F Cu4 N42D N41D 91.1(10) . . . . ?
N22E Cu4 N42D N41D -130.3(19) . . . . ?
C35D C36D C43D N42D 176.4(6) . . . . ?
N31D C36D C43D N42D -0.7(11) . . . . ?
C35D C36D C43D C44D -6.7(13) . . . . ?
N31D C36D C43D C44D 176.2(7) . . . . ?
N41D N42D C43D C36D 177.5(11) . . . . ?
Cu4 N42D C43D C36D 0.0(9) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
Cu4 N42D C43D C44D -177.5(6) . . . . ?
C36D C43D C44D C45D -177.2(12) . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
C46D N41D C45D C44D -176.7(13) . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
C45D N41D C46D C54D 61.5(16) . . . . ?
N42D N41D C46D C54D -114.7(12) . . . . ?
N21D C26D C51D C52D 25(2) . . . . ?
N21D C26D C51D S55D -167.3(10) . . . . ?
C26D C51D C52D C53D 172.5(16) . . . . ?
S55D C51D C52D C53D 3.9(17) . . . . ?
C51D C52D C53D C54D -4(2) . . . . ?
C52D C53D C54D C46D 173.4(13) . . . . ?
C52D C53D C54D S55D 1.8(18) . . . . ?
N41D C46D C54D C53D -93.1(18) . . . . ?
N41D C46D C54D S55D 77.9(17) . . . . ?
C53D C54D S55D C51D 0.3(14) . . . . ?
C46D C54D S55D C51D -171.3(13) . . . . ?
C52D C51D S55D C54D -2.4(12) . . . . ?
C26D C51D S55D C54D -173.1(12) . . . . ?
N31D Cu4 N11E C12E 81.0(5) . . . . ?
N22F Cu4 N11E C12E -87.0(4) . . . . ?
N11F Cu4 N11E C12E 178(58) . . . . ?
N22E Cu4 N11E C12E 176.4(4) . . . . ?
N42D Cu4 N11E C12E 2.4(5) . . . . ?
N31D Cu4 N11E C16E -87.4(5) . . . . ?
N22F Cu4 N11E C16E 104.6(4) . . . . ?
N11F Cu4 N11E C16E 10(2) . . . . ?
N22E Cu4 N11E C16E 8.0(4) . . . . ?
N42D Cu4 N11E C16E -166.0(4) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Cu4 N11E C12E C13E -168.1(5) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E C23E 171.8(8) . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C23E -172.2(8) . . . . ?
Cu4 N11E C16E C23E -3.5(7) . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Cu4 N11E C16E C15E 168.6(5) . . . . ?
C26E N21E N22E C23E -175.7(9) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
C26E N21E N22E Cu4 -18.5(12) . . . . ?
C25E N21E N22E Cu4 157.3(8) . . . . ?
N31D Cu4 N22E C23E 75.3(4) . . . . ?
N11E Cu4 N22E C23E -10.6(4) . . . . ?
N22F Cu4 N22E C23E -110.2(4) . . . . ?
N11F Cu4 N22E C23E 169.7(4) . . . . ?
N42D Cu4 N22E C23E 31(2) . . . . ?
N31D Cu4 N22E N21E -82.3(7) . . . . ?
N11E Cu4 N22E N21E -168.2(8) . . . . ?
N22F Cu4 N22E N21E 92.1(7) . . . . ?
N11F Cu4 N22E N21E 12.0(7) . . . . ?
N42D Cu4 N22E N21E -126.4(19) . . . . ?
C15E C16E C23E N22E -179.8(5) . . . . ?
N11E C16E C23E N22E -7.8(9) . . . . ?
C15E C16E C23E C24E -0.4(11) . . . . ?
N11E C16E C23E C24E 171.6(6) . . . . ?
N21E N22E C23E C16E 179.5(9) . . . . ?
Cu4 N22E C23E C16E 13.0(7) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
Cu4 N22E C23E C24E -166.5(5) . . . . ?
C16E C23E C24E C25E -179.5(10) . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
C26E N21E C25E C24E 175.5(10) . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
C25E N21E C26E C51E 108.1(10) . . . . ?
N22E N21E C26E C51E -77.0(11) . . . . ?
N31F Cu1 N31E C32E -122(7) . . . . ?
N42E Cu1 N31E C32E 178.4(4) . . . . ?
N11A Cu1 N31E C32E -0.2(4) . . . . ?
N22A Cu1 N31E C32E 74.9(4) . . . . ?
N42F Cu1 N31E C32E -91.7(4) . . . . ?
N31F Cu1 N31E C36E 59(7) . . . . ?
N42E Cu1 N31E C36E -1.1(3) . . . . ?
N11A Cu1 N31E C36E -179.8(3) . . . . ?
N22A Cu1 N31E C36E -104.7(3) . . . . ?
N42F Cu1 N31E C36E 88.7(3) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Cu1 N31E C32E C33E -179.6(5) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E C43E 176.6(8) . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C43E -176.9(7) . . . . ?
Cu1 N31E C36E C43E 2.7(6) . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Cu1 N31E C36E C35E 179.6(4) . . . . ?
C46E N41E N42E C43E 177.6(9) . . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
C46E N41E N42E Cu1 -5.9(11) . . . . ?
C45E N41E N42E Cu1 176.5(7) . . . . ?
N31E Cu1 N42E C43E -0.5(4) . . . . ?
N31F Cu1 N42E C43E -178.5(4) . . . . ?
N11A Cu1 N42E C43E 13(3) . . . . ?
N22A Cu1 N42E C43E 86.8(4) . . . . ?
N42F Cu1 N42E C43E -102.4(4) . . . . ?
N31E Cu1 N42E N41E -177.0(7) . . . . ?
N31F Cu1 N42E N41E 5.1(7) . . . . ?
N11A Cu1 N42E N41E -163(3) . . . . ?
N22A Cu1 N42E N41E -89.6(6) . . . . ?
N42F Cu1 N42E N41E 81.1(6) . . . . ?
C35E C36E C43E N42E 180.0(4) . . . . ?
N31E C36E C43E N42E -3.3(8) . . . . ?
C35E C36E C43E C44E -0.2(10) . . . . ?
N31E C36E C43E C44E 176.5(5) . . . . ?
N41E N42E C43E C36E 179.9(8) . . . . ?
Cu1 N42E C43E C36E 2.2(7) . . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
Cu1 N42E C43E C44E -177.6(5) . . . . ?
C36E C43E C44E C45E -179.8(9) . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C46E N41E C45E C44E -177.5(9) . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
C45E N41E C46E C54E 55.6(11) . . . . ?
N42E N41E C46E C54E -121.5(8) . . . . ?
N21E C26E C51E C52E 149.0(11) . . . . ?
N21E C26E C51E S55E -37.6(13) . . . . ?
C26E C51E C52E C53E 175.5(10) . . . . ?
S55E C51E C52E C53E 1.7(13) . . . . ?
C51E C52E C53E C54E -0.7(15) . . . . ?
C52E C53E C54E C46E -171.3(11) . . . . ?
C52E C53E C54E S55E -0.5(12) . . . . ?
N41E C46E C54E C53E -104.7(13) . . . . ?
N41E C46E C54E S55E 85.4(10) . . . . ?
C52E C51E S55E C54E -1.7(9) . . . . ?
C26E C51E S55E C54E -175.8(9) . . . . ?
C53E C54E S55E C51E 1.2(9) . . . . ?
C46E C54E S55E C51E 173.0(9) . . . . ?
N31D Cu4 N11F C12F 12.5(5) . . . . ?
N11E Cu4 N11F C12F -84(2) . . . . ?
N22F Cu4 N11F C12F 179.5(5) . . . . ?
N22E Cu4 N11F C12F -82.5(5) . . . . ?
N42D Cu4 N11F C12F 91.6(5) . . . . ?
N31D Cu4 N11F C16F -166.7(4) . . . . ?
N11E Cu4 N11F C16F 97(2) . . . . ?
N22F Cu4 N11F C16F 0.3(4) . . . . ?
N22E Cu4 N11F C16F 98.3(4) . . . . ?
N42D Cu4 N11F C16F -87.7(4) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Cu4 N11F C12F C13F -179.2(5) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F C23F -178.2(8) . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C23F 178.3(8) . . . . ?
Cu4 N11F C16F C23F -2.5(7) . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Cu4 N11F C16F C15F 179.3(5) . . . . ?
C26F N21F N22F C23F -175.7(9) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
C26F N21F N22F Cu4 4.8(11) . . . . ?
C25F N21F N22F Cu4 -179.5(7) . . . . ?
N31D Cu4 N22F C23F 65.4(14) . . . . ?
N11E Cu4 N22F C23F -170.9(4) . . . . ?
N11F Cu4 N22F C23F 1.7(4) . . . . ?
N22E Cu4 N22F C23F -91.8(4) . . . . ?
N42D Cu4 N22F C23F 93.8(4) . . . . ?
N31D Cu4 N22F N21F -115.2(13) . . . . ?
N11E Cu4 N22F N21F 8.6(7) . . . . ?
N11F Cu4 N22F N21F -179(100) . . . . ?
N22E Cu4 N22F N21F 87.6(7) . . . . ?
N42D Cu4 N22F N21F -86.8(7) . . . . ?
C15F C16F C23F N22F -177.7(5) . . . . ?
N11F C16F C23F N22F 4.1(8) . . . . ?
C15F C16F C23F C24F -2.1(12) . . . . ?
N11F C16F C23F C24F 179.6(6) . . . . ?
N21F N22F C23F C16F 176.7(8) . . . . ?
Cu4 N22F C23F C16F -3.6(7) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
Cu4 N22F C23F C24F 179.6(5) . . . . ?
C16F C23F C24F C25F -175.8(11) . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
C26F N21F C25F C24F 175.5(10) . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
N22F N21F C26F C51F -91.8(10) . . . . ?
C25F N21F C26F C51F 93.3(10) . . . . ?
N31E Cu1 N31F C32F -154(6) . . . . ?
N42E Cu1 N31F C32F -94.5(4) . . . . ?
N11A Cu1 N31F C32F 84.3(4) . . . . ?
N22A Cu1 N31F C32F 9.3(4) . . . . ?
N42F Cu1 N31F C32F 175.6(4) . . . . ?
N31E Cu1 N31F C36F 32(7) . . . . ?
N42E Cu1 N31F C36F 91.5(4) . . . . ?
N11A Cu1 N31F C36F -89.6(4) . . . . ?
N22A Cu1 N31F C36F -164.6(4) . . . . ?
N42F Cu1 N31F C36F 1.7(3) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Cu1 N31F C32F C33F -173.8(5) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F C43F -178.0(7) . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C43F 178.0(7) . . . . ?
Cu1 N31F C36F C43F -8.0(7) . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Cu1 N31F C36F C35F 174.1(5) . . . . ?
C46F N41F N42F C43F 179.0(9) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
C46F N41F N42F Cu1 9.5(11) . . . . ?
C45F N41F N42F Cu1 -169.5(7) . . . . ?
N31E Cu1 N42F C43F -174.8(4) . . . . ?
N31F Cu1 N42F C43F 4.0(4) . . . . ?
N42E Cu1 N42F C43F -95.1(4) . . . . ?
N11A Cu1 N42F C43F 90.1(4) . . . . ?
N22A Cu1 N42F C43F 54.3(9) . . . . ?
N31E Cu1 N42F N41F -5.4(7) . . . . ?
N31F Cu1 N42F N41F 173.4(7) . . . . ?
N42E Cu1 N42F N41F 74.4(7) . . . . ?
N11A Cu1 N42F N41F -100.5(7) . . . . ?
N22A Cu1 N42F N41F -136.2(8) . . . . ?
C35F C36F C43F C44F 6.4(10) . . . . ?
N31F C36F C43F C44F -171.6(6) . . . . ?
C35F C36F C43F N42F -170.1(4) . . . . ?
N31F C36F C43F N42F 11.9(8) . . . . ?
N41F N42F C43F C36F 177.4(8) . . . . ?
Cu1 N42F C43F C36F -9.2(6) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
Cu1 N42F C43F C44F 173.4(5) . . . . ?
C36F C43F C44F C45F -176.7(10) . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
C46F N41F C45F C44F -178.8(10) . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
C45F N41F C46F C54F 57.8(12) . . . . ?
N42F N41F C46F C54F -120.9(9) . . . . ?
N21F C26F C51F C52F 151.1(10) . . . . ?
N21F C26F C51F S55F -33.6(13) . . . . ?
C26F C51F C52F C53F 174.8(10) . . . . ?
S55F C51F C52F C53F -0.9(13) . . . . ?
C51F C52F C53F C54F 2.0(15) . . . . ?
C52F C53F C54F C46F 179.1(11) . . . . ?
C52F C53F C54F S55F -2.0(13) . . . . ?
N41F C46F C54F C53F -112.0(13) . . . . ?
N41F C46F C54F S55F 69.3(12) . . . . ?
C52F C51F S55F C54F -0.2(9) . . . . ?
C26F C51F S55F C54F -176.0(9) . . . . ?
C53F C54F S55F C51F 1.2(9) . . . . ?
C46F C54F S55F C51F -179.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.116
#===END

data_imw1447p-1
_database_code_depnum_ccdc_archive 'CCDC 814698'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C23 H21 B2 Cd F8 N7 O3'

_chemical_formula_weight         729.49

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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1

loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1886(5)

_cell_length_b                   13.5594(10)

_cell_length_c                   15.0061(11)

_cell_angle_alpha                104.558(3)

_cell_angle_beta                 101.438(3)

_cell_angle_gamma                102.818(3)

_cell_volume                     1329.48(17)

_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    4282

_cell_measurement_theta_min      2.49

_cell_measurement_theta_max      24.70

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.50

_exptl_crystal_size_mid          0.45

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.822

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             724

_exptl_absorpt_coefficient_mu    0.920

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6562

_exptl_absorpt_correction_T_max  0.9136

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       '\f and \w scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            16693

_diffrn_reflns_av_R_equivalents  0.0507

_diffrn_reflns_av_sigmaI/netI    0.0639

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -17

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         2.49

_diffrn_reflns_theta_max         27.16

_reflns_number_total             5629

_reflns_number_gt                4357

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

The structure was solved by direct methods. Hydrogen atoms were included
in calculated positions. The two expected tetrafluoroborate anions were located
as was one nitromethane solvent molecule. The data was good quality and there
was very little disorder associated with these.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.8468P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5629

_refine_ls_number_parameters     398

_refine_ls_number_restraints     68

_refine_ls_R_factor_all          0.0724

_refine_ls_R_factor_gt           0.0463

_refine_ls_wR_factor_ref         0.1199

_refine_ls_wR_factor_gt          0.1062

_refine_ls_goodness_of_fit_ref   1.094

_refine_ls_restrained_S_all      1.093

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000

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 0.50271(5) 0.62427(3) 0.28161(2) 0.01945(12) Uani 1 1 d . . .
N11 N 0.2889(5) 0.5081(3) 0.1353(2) 0.0178(8) Uani 1 1 d . . .
C12 C 0.1729(6) 0.4099(4) 0.1199(3) 0.0198(9) Uani 1 1 d . . .
H12 H 0.1605 0.3865 0.1736 0.024 Uiso 1 1 calc R . .
C13 C 0.0711(7) 0.3415(4) 0.0303(3) 0.0225(10) Uani 1 1 d . . .
H13 H -0.0102 0.2726 0.0225 0.027 Uiso 1 1 calc R . .
C14 C 0.0890(7) 0.3747(4) -0.0486(3) 0.0202(9) Uani 1 1 d . . .
H14 H 0.0210 0.3288 -0.1114 0.024 Uiso 1 1 calc R . .
C15 C 0.2069(6) 0.4753(4) -0.0341(3) 0.0203(9) Uani 1 1 d . . .
H15 H 0.2210 0.4996 -0.0872 0.024 Uiso 1 1 calc R . .
C16 C 0.3047(6) 0.5407(4) 0.0577(3) 0.0169(9) Uani 1 1 d . . .
N21 N 0.6582(5) 0.7937(3) 0.1618(2) 0.0184(8) Uani 1 1 d . . .
N22 N 0.5576(5) 0.6987(3) 0.1656(2) 0.0168(8) Uani 1 1 d . . .
C23 C 0.4339(6) 0.6486(3) 0.0786(3) 0.0171(9) Uani 1 1 d . . .
C24 C 0.4558(6) 0.7125(4) 0.0182(3) 0.0197(9) Uani 1 1 d . . .
H24 H 0.3849 0.6963 -0.0467 0.024 Uiso 1 1 calc R . .
C25 C 0.6018(7) 0.8032(4) 0.0739(3) 0.0221(10) Uani 1 1 d . . .
H25 H 0.6540 0.8624 0.0542 0.027 Uiso 1 1 calc R . .
C26 C 0.8240(7) 0.8667(4) 0.2423(3) 0.0209(10) Uani 1 1 d . . .
H26A H 0.8896 0.9262 0.2219 0.025 Uiso 1 1 calc R . .
H26B H 0.9221 0.8283 0.2577 0.025 Uiso 1 1 calc R . .
N31 N 0.5963(5) 0.4802(3) 0.3149(2) 0.0193(8) Uani 1 1 d . . .
C32 C 0.5927(7) 0.3912(4) 0.2499(3) 0.0216(10) Uani 1 1 d . . .
H32 H 0.5380 0.3821 0.1843 0.026 Uiso 1 1 calc R . .
C33 C 0.6644(7) 0.3119(4) 0.2733(3) 0.0240(10) Uani 1 1 d . . .
H33 H 0.6579 0.2497 0.2249 0.029 Uiso 1 1 calc R . .
C34 C 0.7458(7) 0.3249(4) 0.3685(3) 0.0228(10) Uani 1 1 d . . .
H34 H 0.7959 0.2716 0.3868 0.027 Uiso 1 1 calc R . .
C35 C 0.7528(6) 0.4165(4) 0.4366(3) 0.0201(9) Uani 1 1 d . . .
H35 H 0.8080 0.4272 0.5025 0.024 Uiso 1 1 calc R . .
C36 C 0.6779(6) 0.4935(4) 0.4078(3) 0.0171(9) Uani 1 1 d . . .
N41 N 0.6308(5) 0.7448(3) 0.5196(2) 0.0190(8) Uani 1 1 d . . .
N42 N 0.6014(5) 0.6605(3) 0.4428(2) 0.0172(8) Uani 1 1 d . . .
C43 C 0.6829(6) 0.5929(4) 0.4759(3) 0.0175(9) Uani 1 1 d . . .
C44 C 0.7619(6) 0.6342(4) 0.5755(3) 0.0207(10) Uani 1 1 d . . .
H44 H 0.8255 0.6017 0.6169 0.025 Uiso 1 1 calc R . .
C45 C 0.7276(6) 0.7312(4) 0.6000(3) 0.0206(10) Uani 1 1 d . . .
H45 H 0.7653 0.7803 0.6625 0.025 Uiso 1 1 calc R . .
C46 C 0.5547(7) 0.8338(4) 0.5082(3) 0.0212(10) Uani 1 1 d . . .
H46A H 0.5662 0.8816 0.5722 0.025 Uiso 1 1 calc R . .
H46B H 0.4124 0.8059 0.4733 0.025 Uiso 1 1 calc R . .
C51 C 0.7667(7) 0.9113(4) 0.3304(3) 0.0218(10) Uani 1 1 d . . .
C52 C 0.8109(7) 1.0103(4) 0.3906(3) 0.0236(10) Uani 1 1 d . . .
H52 H 0.8740 1.0745 0.3807 0.028 Uiso 1 1 calc R . .
C53 C 0.7446(7) 1.0002(4) 0.4724(3) 0.0223(10) Uani 1 1 d . . .
H53 H 0.7570 1.0564 0.5279 0.027 Uiso 1 1 calc R . .
C54 C 0.6613(6) 0.8960(4) 0.4559(3) 0.0195(9) Uani 1 1 d . . .
O55 O 0.6734(4) 0.8380(2) 0.3684(2) 0.0201(7) Uani 1 1 d . . .
B61 B 0.0729(8) 0.6458(5) 0.3250(4) 0.0246(8) Uani 1 1 d U . .
F62 F 0.2368(4) 0.6975(2) 0.29616(18) 0.0305(6) Uani 1 1 d U . .
F63 F 0.0921(4) 0.5452(2) 0.32395(19) 0.0319(6) Uani 1 1 d U . .
F64 F -0.1063(4) 0.6373(2) 0.26361(18) 0.0289(6) Uani 1 1 d U . .
F65 F 0.0795(4) 0.7040(2) 0.41777(18) 0.0299(6) Uani 1 1 d U . .
B71 B 0.0828(8) 0.8794(4) 0.8520(4) 0.0252(9) Uani 1 1 d U . .
F72 F 0.1339(4) 0.8807(2) 0.76711(18) 0.0311(6) Uani 1 1 d U . .
F73 F 0.2236(4) 0.8485(2) 0.90881(19) 0.0319(6) Uani 1 1 d U . .
F74 F -0.1042(4) 0.8086(2) 0.8313(2) 0.0323(6) Uani 1 1 d U . .
F75 F 0.0810(4) 0.9814(2) 0.9003(2) 0.0323(6) Uani 1 1 d U . .
C81 C 0.6351(8) -0.0092(5) 0.8642(4) 0.0410(14) Uani 1 1 d . . .
H81A H 0.4903 -0.0358 0.8418 0.061 Uiso 1 1 calc R . .
H81B H 0.6742 0.0398 0.9295 0.061 Uiso 1 1 calc R . .
H81C H 0.6907 -0.0691 0.8637 0.061 Uiso 1 1 calc R . .
N82 N 0.7108(6) 0.0473(4) 0.8005(3) 0.0357(11) Uani 1 1 d . . .
O83 O 0.7198(6) -0.0050(3) 0.7240(3) 0.0496(11) Uani 1 1 d . . .
O84 O 0.7613(7) 0.1449(3) 0.8273(3) 0.0611(14) Uani 1 1 d . . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

Cd1 0.0276(2) 0.0179(2) 0.01238(16) 0.00771(12) 0.00013(12) 0.00679(13)
N11 0.0220(19) 0.018(2) 0.0156(17) 0.0097(15) 0.0027(14) 0.0076(16)
C12 0.024(2) 0.021(3) 0.018(2) 0.0135(19) 0.0045(17) 0.006(2)
C13 0.025(2) 0.018(3) 0.024(2) 0.0085(19) 0.0043(18) 0.006(2)
C14 0.024(2) 0.019(3) 0.017(2) 0.0030(18) 0.0028(17) 0.010(2)
C15 0.023(2) 0.024(3) 0.017(2) 0.0082(19) 0.0043(17) 0.010(2)
C16 0.017(2) 0.019(2) 0.021(2) 0.0109(18) 0.0065(17) 0.0098(18)
N21 0.022(2) 0.016(2) 0.0182(18) 0.0088(15) 0.0052(14) 0.0038(16)
N22 0.0190(19) 0.017(2) 0.0163(17) 0.0084(15) 0.0061(14) 0.0050(15)
C23 0.020(2) 0.019(2) 0.017(2) 0.0095(18) 0.0063(17) 0.0076(19)
C24 0.022(2) 0.024(3) 0.016(2) 0.0112(19) 0.0050(17) 0.009(2)
C25 0.027(3) 0.024(3) 0.020(2) 0.0126(19) 0.0081(18) 0.009(2)
C26 0.024(2) 0.020(3) 0.019(2) 0.0088(19) 0.0073(18) 0.0020(19)
N31 0.0193(19) 0.023(2) 0.0159(17) 0.0083(16) 0.0043(14) 0.0047(16)
C32 0.023(2) 0.025(3) 0.017(2) 0.0071(19) 0.0031(18) 0.009(2)
C33 0.024(2) 0.021(3) 0.031(3) 0.010(2) 0.012(2) 0.010(2)
C34 0.020(2) 0.021(3) 0.030(2) 0.012(2) 0.0073(19) 0.0051(19)
C35 0.017(2) 0.023(3) 0.022(2) 0.0131(19) 0.0028(17) 0.0046(19)
C36 0.016(2) 0.022(2) 0.016(2) 0.0104(18) 0.0055(16) 0.0042(18)
N41 0.021(2) 0.019(2) 0.0134(17) 0.0038(15) 0.0008(14) 0.0047(16)
N42 0.0184(19) 0.017(2) 0.0160(17) 0.0057(15) 0.0036(14) 0.0055(15)
C43 0.015(2) 0.022(3) 0.019(2) 0.0121(18) 0.0043(16) 0.0051(18)
C44 0.018(2) 0.031(3) 0.016(2) 0.0120(19) 0.0037(17) 0.007(2)
C45 0.017(2) 0.028(3) 0.015(2) 0.0075(19) 0.0027(16) 0.0033(19)
C46 0.027(2) 0.020(3) 0.017(2) 0.0045(18) 0.0038(18) 0.010(2)
C51 0.022(2) 0.021(3) 0.023(2) 0.011(2) 0.0030(18) 0.0051(19)
C52 0.021(2) 0.019(3) 0.029(2) 0.008(2) 0.0031(19) 0.0032(19)
C53 0.025(2) 0.018(2) 0.020(2) 0.0026(18) 0.0000(18) 0.006(2)
C54 0.021(2) 0.022(3) 0.016(2) 0.0068(18) 0.0036(17) 0.0079(19)
O55 0.0255(17) 0.0159(17) 0.0200(15) 0.0083(13) 0.0063(13) 0.0045(13)
B61 0.0252(17) 0.0314(18) 0.0205(16) 0.0117(15) 0.0050(14) 0.0112(16)
F62 0.0305(14) 0.0385(16) 0.0235(13) 0.0137(12) 0.0049(10) 0.0089(12)
F63 0.0424(17) 0.0285(15) 0.0265(14) 0.0150(12) 0.0039(12) 0.0109(13)
F64 0.0251(14) 0.0386(17) 0.0231(13) 0.0165(12) 0.0002(10) 0.0071(12)
F65 0.0298(15) 0.0393(17) 0.0190(12) 0.0086(11) 0.0057(11) 0.0081(13)
B71 0.0318(19) 0.0221(19) 0.0250(18) 0.0129(16) 0.0076(16) 0.0084(16)
F72 0.0408(16) 0.0349(17) 0.0249(13) 0.0161(12) 0.0104(12) 0.0159(13)
F73 0.0351(15) 0.0360(17) 0.0251(13) 0.0141(12) 0.0016(11) 0.0120(13)
F74 0.0330(15) 0.0253(15) 0.0350(15) 0.0150(12) 0.0024(12) 0.0006(12)
F75 0.0382(16) 0.0197(14) 0.0358(15) 0.0051(12) 0.0112(12) 0.0049(12)
C81 0.034(3) 0.043(4) 0.044(3) 0.006(3) 0.014(3) 0.011(3)
N82 0.026(2) 0.036(3) 0.033(2) -0.004(2) 0.0090(18) 0.002(2)
O83 0.043(2) 0.054(3) 0.031(2) -0.0109(19) 0.0068(17) 0.003(2)
O84 0.069(3) 0.033(3) 0.070(3) -0.006(2) 0.046(3) -0.008(2)

_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

Cd1 N42 2.272(3) . ?
Cd1 N22 2.277(3) . ?
Cd1 N31 2.336(4) . ?
Cd1 N11 2.348(4) . ?
Cd1 F62 2.364(3) . ?
Cd1 O55 2.737(3) . ?
N11 C12 1.340(6) . ?
N11 C16 1.362(5) . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C23 1.467(6) . ?
N21 C25 1.348(5) . ?
N21 N22 1.350(5) . ?
N21 C26 1.471(6) . ?
N22 C23 1.335(5) . ?
C23 C24 1.411(6) . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C51 1.486(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N31 C32 1.338(6) . ?
N31 C36 1.350(5) . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(6) . ?
C35 H35 0.9500 . ?
C36 C43 1.461(6) . ?
N41 C45 1.344(5) . ?
N41 N42 1.347(5) . ?
N41 C46 1.464(5) . ?
N42 C43 1.336(5) . ?
C43 C44 1.404(6) . ?
C44 C45 1.365(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C54 1.484(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C52 1.344(7) . ?
C51 O55 1.380(5) . ?
C52 C53 1.428(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.344(6) . ?
C53 H53 0.9500 . ?
C54 O55 1.381(5) . ?
B61 F64 1.390(6) . ?
B61 F63 1.397(6) . ?
B61 F65 1.403(6) . ?
B61 F62 1.434(6) . ?
B71 F74 1.392(6) . ?
B71 F75 1.394(6) . ?
B71 F72 1.397(6) . ?
B71 F73 1.398(6) . ?
C81 N82 1.479(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N82 O83 1.211(5) . ?
N82 O84 1.228(6) . ?

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

_geom_angle_publ_flag

N42 Cd1 N22 140.28(13) . . ?
N42 Cd1 N31 71.42(12) . . ?
N22 Cd1 N31 128.93(12) . . ?
N42 Cd1 N11 147.21(13) . . ?
N22 Cd1 N11 72.41(12) . . ?
N31 Cd1 N11 89.14(12) . . ?
N42 Cd1 F62 90.35(11) . . ?
N22 Cd1 F62 90.96(11) . . ?
N31 Cd1 F62 135.67(11) . . ?
N11 Cd1 F62 85.52(11) . . ?
N42 Cd1 O55 69.68(11) . . ?
N22 Cd1 O55 72.49(11) . . ?
N31 Cd1 O55 129.96(11) . . ?
N11 Cd1 O55 138.96(10) . . ?
F62 Cd1 O55 74.49(9) . . ?
C12 N11 C16 117.8(4) . . ?
C12 N11 Cd1 126.7(3) . . ?
C16 N11 Cd1 115.0(3) . . ?
N11 C12 C13 123.3(4) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N11 C16 C15 121.6(4) . . ?
N11 C16 C23 115.5(4) . . ?
C15 C16 C23 122.9(4) . . ?
C25 N21 N22 111.1(4) . . ?
C25 N21 C26 127.1(4) . . ?
N22 N21 C26 121.3(3) . . ?
C23 N22 N21 105.8(3) . . ?
C23 N22 Cd1 115.8(3) . . ?
N21 N22 Cd1 136.8(3) . . ?
N22 C23 C24 110.5(4) . . ?
N22 C23 C16 119.8(4) . . ?
C24 C23 C16 129.7(4) . . ?
C25 C24 C23 104.6(4) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N21 C25 C24 107.9(4) . . ?
N21 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
N21 C26 C51 114.6(4) . . ?
N21 C26 H26A 108.6 . . ?
C51 C26 H26A 108.6 . . ?
N21 C26 H26B 108.6 . . ?
C51 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C32 N31 C36 117.9(4) . . ?
C32 N31 Cd1 125.8(3) . . ?
C36 N31 Cd1 116.0(3) . . ?
N31 C32 C33 123.4(4) . . ?
N31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N31 C36 C35 121.7(4) . . ?
N31 C36 C43 116.1(4) . . ?
C35 C36 C43 122.2(4) . . ?
C45 N41 N42 111.2(4) . . ?
C45 N41 C46 129.0(4) . . ?
N42 N41 C46 119.8(3) . . ?
C43 N42 N41 105.7(3) . . ?
C43 N42 Cd1 117.3(3) . . ?
N41 N42 Cd1 135.9(3) . . ?
N42 C43 C44 110.3(4) . . ?
N42 C43 C36 118.4(4) . . ?
C44 C43 C36 131.3(4) . . ?
C45 C44 C43 105.0(4) . . ?
C45 C44 H44 127.5 . . ?
C43 C44 H44 127.5 . . ?
N41 C45 C44 107.7(4) . . ?
N41 C45 H45 126.1 . . ?
C44 C45 H45 126.1 . . ?
N41 C46 C54 112.9(4) . . ?
N41 C46 H46A 109.0 . . ?
C54 C46 H46A 109.0 . . ?
N41 C46 H46B 109.0 . . ?
C54 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C52 C51 O55 110.3(4) . . ?
C52 C51 C26 133.1(4) . . ?
O55 C51 C26 115.8(4) . . ?
C51 C52 C53 106.7(4) . . ?
C51 C52 H52 126.6 . . ?
C53 C52 H52 126.6 . . ?
C54 C53 C52 106.8(4) . . ?
C54 C53 H53 126.6 . . ?
C52 C53 H53 126.6 . . ?
C53 C54 O55 110.2(4) . . ?
C53 C54 C46 134.0(4) . . ?
O55 C54 C46 115.7(4) . . ?
C51 O55 C54 105.9(3) . . ?
C51 O55 Cd1 127.8(3) . . ?
C54 O55 Cd1 125.8(2) . . ?
F64 B61 F63 110.8(4) . . ?
F64 B61 F65 108.5(4) . . ?
F63 B61 F65 109.7(4) . . ?
F64 B61 F62 111.0(4) . . ?
F63 B61 F62 106.9(4) . . ?
F65 B61 F62 110.0(4) . . ?
B61 F62 Cd1 121.2(3) . . ?
F74 B71 F75 109.6(4) . . ?
F74 B71 F72 109.6(4) . . ?
F75 B71 F72 108.9(4) . . ?
F74 B71 F73 110.1(4) . . ?
F75 B71 F73 109.5(4) . . ?
F72 B71 F73 109.0(4) . . ?
N82 C81 H81A 109.5 . . ?
N82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O83 N82 O84 122.9(5) . . ?
O83 N82 C81 118.4(5) . . ?
O84 N82 C81 118.7(4) . . ?

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_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

N42 Cd1 N11 C12 -11.5(5) . . . . ?
N22 Cd1 N11 C12 172.4(4) . . . . ?
N31 Cd1 N11 C12 40.8(4) . . . . ?
F62 Cd1 N11 C12 -95.2(4) . . . . ?
O55 Cd1 N11 C12 -155.2(3) . . . . ?
N42 Cd1 N11 C16 176.7(3) . . . . ?
N22 Cd1 N11 C16 0.6(3) . . . . ?
N31 Cd1 N11 C16 -131.0(3) . . . . ?
F62 Cd1 N11 C16 93.1(3) . . . . ?
O55 Cd1 N11 C16 33.0(4) . . . . ?
C16 N11 C12 C13 0.2(6) . . . . ?
Cd1 N11 C12 C13 -171.3(3) . . . . ?
N11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 N11 C16 C15 -0.6(6) . . . . ?
Cd1 N11 C16 C15 171.9(3) . . . . ?
C12 N11 C16 C23 -179.8(4) . . . . ?
Cd1 N11 C16 C23 -7.3(5) . . . . ?
C14 C15 C16 N11 0.5(6) . . . . ?
C14 C15 C16 C23 179.6(4) . . . . ?
C25 N21 N22 C23 -0.9(5) . . . . ?
C26 N21 N22 C23 -173.4(4) . . . . ?
C25 N21 N22 Cd1 -165.0(3) . . . . ?
C26 N21 N22 Cd1 22.5(6) . . . . ?
N42 Cd1 N22 C23 -169.9(3) . . . . ?
N31 Cd1 N22 C23 80.7(3) . . . . ?
N11 Cd1 N22 C23 6.7(3) . . . . ?
F62 Cd1 N22 C23 -78.2(3) . . . . ?
O55 Cd1 N22 C23 -151.6(3) . . . . ?
N42 Cd1 N22 N21 -7.0(5) . . . . ?
N31 Cd1 N22 N21 -116.3(4) . . . . ?
N11 Cd1 N22 N21 169.7(4) . . . . ?
F62 Cd1 N22 N21 84.7(4) . . . . ?
O55 Cd1 N22 N21 11.3(4) . . . . ?
N21 N22 C23 C24 0.0(5) . . . . ?
Cd1 N22 C23 C24 168.0(3) . . . . ?
N21 N22 C23 C16 178.5(4) . . . . ?
Cd1 N22 C23 C16 -13.5(5) . . . . ?
N11 C16 C23 N22 14.1(6) . . . . ?
C15 C16 C23 N22 -165.1(4) . . . . ?
N11 C16 C23 C24 -167.7(4) . . . . ?
C15 C16 C23 C24 13.1(7) . . . . ?
N22 C23 C24 C25 0.8(5) . . . . ?
C16 C23 C24 C25 -177.5(4) . . . . ?
N22 N21 C25 C24 1.4(5) . . . . ?
C26 N21 C25 C24 173.4(4) . . . . ?
C23 C24 C25 N21 -1.3(5) . . . . ?
C25 N21 C26 C51 122.1(5) . . . . ?
N22 N21 C26 C51 -66.6(5) . . . . ?
N42 Cd1 N31 C32 -179.9(4) . . . . ?
N22 Cd1 N31 C32 -39.4(4) . . . . ?
N11 Cd1 N31 C32 27.0(4) . . . . ?
F62 Cd1 N31 C32 109.7(3) . . . . ?
O55 Cd1 N31 C32 -139.3(3) . . . . ?
N42 Cd1 N31 C36 -6.4(3) . . . . ?
N22 Cd1 N31 C36 134.1(3) . . . . ?
N11 Cd1 N31 C36 -159.6(3) . . . . ?
F62 Cd1 N31 C36 -76.9(3) . . . . ?
O55 Cd1 N31 C36 34.1(3) . . . . ?
C36 N31 C32 C33 1.3(6) . . . . ?
Cd1 N31 C32 C33 174.7(3) . . . . ?
N31 C32 C33 C34 -0.5(7) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C32 N31 C36 C35 -1.5(6) . . . . ?
Cd1 N31 C36 C35 -175.5(3) . . . . ?
C32 N31 C36 C43 178.6(4) . . . . ?
Cd1 N31 C36 C43 4.6(5) . . . . ?
C34 C35 C36 N31 0.8(6) . . . . ?
C34 C35 C36 C43 -179.2(4) . . . . ?
C45 N41 N42 C43 -0.3(5) . . . . ?
C46 N41 N42 C43 -178.7(4) . . . . ?
C45 N41 N42 Cd1 -167.8(3) . . . . ?
C46 N41 N42 Cd1 13.8(6) . . . . ?
N22 Cd1 N42 C43 -121.5(3) . . . . ?
N31 Cd1 N42 C43 7.8(3) . . . . ?
N11 Cd1 N42 C43 64.4(4) . . . . ?
F62 Cd1 N42 C43 146.6(3) . . . . ?
O55 Cd1 N42 C43 -140.1(3) . . . . ?
N22 Cd1 N42 N41 44.9(5) . . . . ?
N31 Cd1 N42 N41 174.2(4) . . . . ?
N11 Cd1 N42 N41 -129.2(4) . . . . ?
F62 Cd1 N42 N41 -47.0(4) . . . . ?
O55 Cd1 N42 N41 26.3(4) . . . . ?
N41 N42 C43 C44 1.1(5) . . . . ?
Cd1 N42 C43 C44 171.3(3) . . . . ?
N41 N42 C43 C36 -178.7(4) . . . . ?
Cd1 N42 C43 C36 -8.5(5) . . . . ?
N31 C36 C43 N42 2.4(6) . . . . ?
C35 C36 C43 N42 -177.5(4) . . . . ?
N31 C36 C43 C44 -177.3(4) . . . . ?
C35 C36 C43 C44 2.8(7) . . . . ?
N42 C43 C44 C45 -1.4(5) . . . . ?
C36 C43 C44 C45 178.3(4) . . . . ?
N42 N41 C45 C44 -0.5(5) . . . . ?
C46 N41 C45 C44 177.7(4) . . . . ?
C43 C44 C45 N41 1.1(5) . . . . ?
C45 N41 C46 C54 112.5(5) . . . . ?
N42 N41 C46 C54 -69.4(5) . . . . ?
N21 C26 C51 C52 -132.7(5) . . . . ?
N21 C26 C51 O55 58.5(5) . . . . ?
O55 C51 C52 C53 0.7(5) . . . . ?
C26 C51 C52 C53 -168.5(5) . . . . ?
C51 C52 C53 C54 -1.1(5) . . . . ?
C52 C53 C54 O55 1.1(5) . . . . ?
C52 C53 C54 C46 -175.5(5) . . . . ?
N41 C46 C54 C53 -130.5(5) . . . . ?
N41 C46 C54 O55 53.1(5) . . . . ?
C52 C51 O55 C54 -0.1(5) . . . . ?
C26 C51 O55 C54 171.2(4) . . . . ?
C52 C51 O55 Cd1 172.8(3) . . . . ?
C26 C51 O55 Cd1 -16.0(5) . . . . ?
C53 C54 O55 C51 -0.6(5) . . . . ?
C46 C54 O55 C51 176.6(4) . . . . ?
C53 C54 O55 Cd1 -173.7(3) . . . . ?
C46 C54 O55 Cd1 3.6(5) . . . . ?
N42 Cd1 O55 C51 154.0(3) . . . . ?
N22 Cd1 O55 C51 -13.7(3) . . . . ?
N31 Cd1 O55 C51 112.9(3) . . . . ?
N11 Cd1 O55 C51 -46.0(4) . . . . ?
F62 Cd1 O55 C51 -109.7(3) . . . . ?
N42 Cd1 O55 C54 -34.5(3) . . . . ?
N22 Cd1 O55 C54 157.8(3) . . . . ?
N31 Cd1 O55 C54 -75.6(3) . . . . ?
N11 Cd1 O55 C54 125.5(3) . . . . ?
F62 Cd1 O55 C54 61.8(3) . . . . ?
F64 B61 F62 Cd1 -130.9(3) . . . . ?
F63 B61 F62 Cd1 -10.0(5) . . . . ?
F65 B61 F62 Cd1 109.0(4) . . . . ?
N42 Cd1 F62 B61 -69.1(3) . . . . ?
N22 Cd1 F62 B61 150.6(3) . . . . ?
N31 Cd1 F62 B61 -5.8(4) . . . . ?
N11 Cd1 F62 B61 78.3(3) . . . . ?
O55 Cd1 F62 B61 -137.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.955

_diffrn_reflns_theta_full        27.16

_diffrn_measured_fraction_theta_full 0.955

_refine_diff_density_max         1.622

_refine_diff_density_min         -1.460

_refine_diff_density_rms         0.151

#===END

data_platon
_database_code_depnum_ccdc_archive 'CCDC 814699'
#TrackingRef '- ward_furans_and_thiopehenes.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H63 B4 Cd2 F16 N21 O6 S3'
_chemical_formula_weight         1950.62

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

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'

_cell_length_a                   35.6228(8)
_cell_length_b                   11.1598(2)
_cell_length_c                   22.6321(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.367(2)
_cell_angle_gamma                90.00
_cell_volume                     8538.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.53

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8249
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53694
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         26.71
_reflns_number_total             9007
_reflns_number_gt                6496
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The data was solved by direct methods. All hydrogens were included in
calculated positions.

The main residue is highly disordered with one complete ligand being
disordered over two sites (N11 > C52; 50:50). There are two
completely disordered tetrafluoroborate anions (B1, F1 > F4; 20:80 and
B2, F5 > F8; 56:44) and one completely disordered nitromethane solvent
molecule (C11 > O14; 54:46). Given the high degree of disorder geometric
restraints have been used where possible and global displacement
restraints have been applied.

The final R factor is higher than would usually be acceptable. This is
a consequence of the disorder.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9007
_refine_ls_number_parameters     781
_refine_ls_number_restraints     1276
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1249
_refine_ls_wR_factor_ref         0.4167
_refine_ls_wR_factor_gt          0.3818
_refine_ls_goodness_of_fit_ref   1.767
_refine_ls_restrained_S_all      1.704
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0652(5) 0.0484(5) 0.0327(4) 0.0063(2) 0.0104(3) -0.0035(3)
N11A 0.072(2) 0.0615(18) 0.0422(17) -0.0035(15) 0.0241(16) -0.0077(17)
C12A 0.0681(19) 0.0589(16) 0.0426(15) -0.0049(13) 0.0237(14) -0.0074(15)
C13A 0.073(2) 0.0635(19) 0.0448(17) -0.0075(15) 0.0248(16) -0.0067(17)
C14A 0.076(2) 0.067(2) 0.0453(18) -0.0080(17) 0.0255(17) -0.0071(18)
C15A 0.077(2) 0.068(2) 0.0443(18) -0.0065(16) 0.0257(17) -0.0077(19)
C16A 0.075(2) 0.065(2) 0.0427(18) -0.0042(16) 0.0249(17) -0.0081(18)
N21A 0.0530(16) 0.0450(15) 0.0411(15) 0.0022(12) 0.0211(13) -0.0028(13)
N22A 0.0557(17) 0.0466(16) 0.0402(15) 0.0007(13) 0.0205(14) -0.0046(14)
C23A 0.0598(17) 0.0508(15) 0.0421(15) -0.0024(12) 0.0215(13) -0.0044(14)
C24A 0.0571(18) 0.0493(17) 0.0442(16) -0.0024(13) 0.0201(15) -0.0022(14)
C25A 0.0549(18) 0.0467(16) 0.0433(16) 0.0005(14) 0.0196(15) -0.0015(14)
C26A 0.0506(15) 0.0439(15) 0.0418(16) 0.0038(13) 0.0215(13) -0.0017(13)
N31A 0.0510(18) 0.0437(16) 0.063(2) -0.0056(15) 0.0213(15) -0.0039(14)
C32A 0.0521(16) 0.0429(15) 0.0627(18) -0.0050(14) 0.0228(14) -0.0042(13)
C33A 0.0527(18) 0.0443(17) 0.065(2) -0.0046(15) 0.0231(16) -0.0052(15)
C34A 0.0526(19) 0.0466(18) 0.067(2) -0.0053(16) 0.0227(16) -0.0048(16)
C35A 0.052(2) 0.0472(18) 0.067(2) -0.0058(17) 0.0216(17) -0.0041(16)
C36A 0.0510(19) 0.0458(17) 0.065(2) -0.0063(16) 0.0209(16) -0.0032(15)
N41A 0.0537(15) 0.0415(14) 0.0589(17) -0.0028(13) 0.0247(13) -0.0004(12)
N42A 0.0530(16) 0.0405(15) 0.0595(18) -0.0036(14) 0.0242(14) -0.0014(13)
C43A 0.0532(16) 0.0417(14) 0.0617(17) -0.0025(13) 0.0237(13) -0.0027(13)
C44A 0.0548(18) 0.0436(16) 0.0642(19) 0.0003(15) 0.0236(15) -0.0012(14)
C45A 0.0551(17) 0.0433(16) 0.0633(19) -0.0002(14) 0.0239(15) 0.0000(14)
C46A 0.0537(16) 0.0413(15) 0.0548(18) -0.0036(13) 0.0242(14) 0.0006(13)
C51A 0.0486(13) 0.0426(16) 0.0435(17) 0.0034(13) 0.0221(14) 0.0010(13)
C52A 0.0496(15) 0.0434(16) 0.0460(17) 0.0026(14) 0.0231(15) 0.0031(14)
C53A 0.0513(16) 0.0419(16) 0.0481(18) 0.0002(14) 0.0245(15) 0.0036(14)
C54A 0.0519(16) 0.0400(15) 0.0500(18) -0.0021(13) 0.0251(15) 0.0021(13)
S55A 0.0457(10) 0.0417(9) 0.0387(10) -0.0026(7) 0.0201(8) 0.0039(8)
N11X 0.089(3) 0.0573(17) 0.051(2) 0.0072(16) 0.0105(19) 0.0176(17)
C12X 0.089(3) 0.0571(17) 0.051(2) 0.0067(15) 0.0104(18) 0.0182(17)
C13X 0.089(3) 0.0576(17) 0.051(2) 0.0068(16) 0.0104(19) 0.0180(18)
C14X 0.089(3) 0.0577(18) 0.051(2) 0.0069(17) 0.010(2) 0.0179(18)
C15X 0.089(3) 0.0575(18) 0.051(2) 0.0073(16) 0.0107(19) 0.0178(18)
C16X 0.089(3) 0.0573(18) 0.051(2) 0.0075(16) 0.0105(19) 0.0177(18)
N21X 0.088(3) 0.0553(16) 0.051(2) 0.0062(16) 0.0101(19) 0.0185(17)
N22X 0.088(3) 0.0557(17) 0.051(2) 0.0063(16) 0.0101(19) 0.0182(17)
C23X 0.089(3) 0.0567(16) 0.051(2) 0.0063(15) 0.0101(18) 0.0183(17)
C24X 0.089(3) 0.0571(17) 0.052(2) 0.0061(16) 0.0097(19) 0.0181(17)
C25X 0.088(3) 0.0568(17) 0.052(2) 0.0060(16) 0.0097(19) 0.0182(17)
C26X 0.087(3) 0.0538(17) 0.050(2) 0.0062(17) 0.011(2) 0.0185(19)
N11Y 0.088(3) 0.0556(17) 0.051(2) 0.0062(16) 0.0100(19) 0.0182(17)
C12Y 0.088(3) 0.0565(16) 0.051(2) 0.0063(15) 0.0100(18) 0.0184(17)
C13Y 0.088(3) 0.0571(17) 0.052(2) 0.0062(16) 0.0097(19) 0.0181(17)
C14Y 0.089(3) 0.0571(17) 0.052(2) 0.0061(17) 0.0096(19) 0.0179(18)
C15Y 0.088(3) 0.0562(17) 0.052(2) 0.0060(16) 0.010(2) 0.0180(18)
C16Y 0.088(3) 0.0554(17) 0.051(2) 0.0061(16) 0.0103(19) 0.0182(18)
N21Y 0.089(3) 0.0573(18) 0.051(2) 0.0074(16) 0.0106(19) 0.0178(17)
N22Y 0.089(3) 0.0573(17) 0.051(2) 0.0073(16) 0.0104(19) 0.0176(17)
C23Y 0.089(3) 0.0571(17) 0.051(2) 0.0067(15) 0.0104(18) 0.0181(17)
C24Y 0.089(3) 0.0575(17) 0.051(2) 0.0067(16) 0.0105(19) 0.0181(17)
C25Y 0.089(3) 0.0576(18) 0.051(2) 0.0069(16) 0.0105(19) 0.0180(18)
C26Y 0.089(3) 0.0570(19) 0.050(2) 0.0073(17) 0.011(2) 0.0180(18)
C51 0.087(3) 0.0515(19) 0.048(2) 0.0089(19) 0.013(2) 0.017(2)
C52 0.086(3) 0.050(2) 0.048(3) 0.011(2) 0.013(3) 0.016(3)
C53 0.087(3) 0.056(2) 0.049(3) 0.008(2) 0.013(3) 0.017(3)
C54 0.088(3) 0.057(2) 0.049(2) 0.008(2) 0.013(2) 0.017(2)
S55 0.060(3) 0.0511(19) 0.053(3) 0.0122(18) 0.030(2) 0.019(2)
B1X 0.107(4) 0.087(3) 0.088(3) -0.009(2) 0.031(3) -0.018(2)
F1X 0.107(4) 0.087(3) 0.088(3) -0.009(3) 0.031(3) -0.017(3)
F2X 0.107(4) 0.087(3) 0.087(3) -0.009(3) 0.032(3) -0.018(3)
F3X 0.107(4) 0.087(3) 0.088(3) -0.009(3) 0.031(3) -0.018(3)
F4X 0.107(4) 0.087(3) 0.088(3) -0.008(3) 0.030(3) -0.018(3)
B1Y 0.106(4) 0.086(3) 0.087(3) -0.009(2) 0.031(3) -0.018(2)
F1Y 0.107(4) 0.087(3) 0.090(3) -0.009(2) 0.029(3) -0.016(3)
F2Y 0.106(4) 0.086(3) 0.086(3) -0.008(2) 0.032(3) -0.019(3)
F3Y 0.108(4) 0.087(3) 0.087(3) -0.011(2) 0.030(3) -0.017(3)
F4Y 0.107(4) 0.089(3) 0.088(3) -0.009(2) 0.033(3) -0.019(3)
B2X 0.104(4) 0.092(3) 0.167(6) -0.031(4) 0.074(4) -0.032(3)
F5X 0.103(4) 0.092(4) 0.167(6) -0.033(4) 0.075(4) -0.032(3)
F6X 0.104(4) 0.092(4) 0.168(6) -0.030(4) 0.074(4) -0.030(3)
F7X 0.111(4) 0.096(4) 0.168(6) -0.028(4) 0.073(4) -0.033(3)
F8X 0.103(4) 0.091(4) 0.167(6) -0.031(4) 0.072(4) -0.033(3)
B2Y 0.104(4) 0.092(3) 0.167(6) -0.031(4) 0.074(4) -0.032(3)
F5Y 0.104(4) 0.092(4) 0.167(6) -0.032(4) 0.075(4) -0.032(3)
F6Y 0.104(4) 0.093(4) 0.168(6) -0.032(4) 0.075(4) -0.030(4)
F7Y 0.106(4) 0.093(4) 0.168(6) -0.031(4) 0.074(4) -0.030(3)
F8Y 0.103(4) 0.092(4) 0.167(6) -0.031(4) 0.073(4) -0.033(3)
C11M 0.051(4) 0.034(5) 0.138(7) -0.006(4) 0.030(4) -0.006(4)
N12M 0.050(3) 0.034(5) 0.138(7) -0.006(4) 0.031(4) -0.006(3)
O13M 0.052(3) 0.033(5) 0.139(7) -0.006(4) 0.030(4) -0.005(3)
O14M 0.051(3) 0.034(5) 0.138(7) -0.007(4) 0.031(4) -0.005(4)
C11N 0.051(3) 0.034(5) 0.138(7) -0.006(4) 0.031(4) -0.006(3)
N12N 0.050(3) 0.034(5) 0.138(7) -0.006(4) 0.031(4) -0.006(3)
O13N 0.052(3) 0.034(5) 0.139(7) -0.006(4) 0.029(4) -0.006(3)
O14N 0.051(3) 0.034(5) 0.138(7) -0.007(4) 0.031(4) -0.006(3)
C21S 0.099(8) 0.116(9) 0.113(9) -0.040(7) 0.049(7) -0.021(7)
N22S 0.100(8) 0.116(9) 0.114(9) -0.039(7) 0.049(7) -0.021(7)
O23S 0.102(8) 0.115(9) 0.114(9) -0.039(7) 0.046(7) -0.022(7)
O24S 0.099(8) 0.120(9) 0.118(9) -0.037(7) 0.049(7) -0.020(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.71
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.012
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.233
#===END