Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Andrea Dei'
_publ_contact_author_address     
;
Dipartimento di Chimica
Universita di Firenze
Via della Lastruccia 3
Sesto Fiorentino
50019
ITALY
;

_publ_contact_author_email       ANDREA.DEI@UNIFI.IT

_publ_section_title              
;
The influence of ligand field effects on the magnetic
exchange of high spin Co (II)- semiquinonate complexes
;
loop_
_publ_author_name
'Andrea Dei'
'Alessandro Bencini'
'Alessandra Beni'
'Ferdinando Costantino'
'Dante Gatteschi'
'Lorenzo Sorace'

data_cocyctr2
_database_code_depnum_ccdc_archive 'CCDC 276014'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Co(Me4cyclam)(trop))PF6
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H74 Co2 F12 N8 O4 P2'
_chemical_formula_sum            'C42 H74 Co2 F12 N8 O4 P2'
_chemical_formula_weight         1162.64

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.190(4)
_cell_length_b                   15.418(3)
_cell_length_c                   28.509(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.726(3)
_cell_angle_gamma                90
_cell_volume                     5296(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
sadabs program
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega-2 theta scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11722
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8657
_reflns_number_gt                5495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Xcalibur CCD'
_computing_cell_refinement       'Xcalibur CCD'
_computing_data_reduction        'RED ALIS CCD'
_computing_structure_solution    'SIR 97 (Altomare at al.,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farrugia 1992)'
_computing_publication_material  ?

_refine_special_details          
;
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^)+(0.1202P)^2^+12.4057P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8657
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2429
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_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 0.28748(7) 0.74238(5) 0.16406(3) 0.0309(3) Uani 1 1 d . . .
Co2 Co 0.30696(7) 0.24190(5) 0.06611(3) 0.0301(2) Uani 1 1 d . . .
N1 N 0.4593(7) 0.7126(5) 0.1512(2) 0.0397(17) Uani 0.75 1 d P . .
N1B N 0.428(2) 0.6625(19) 0.1580(9) 0.054(7) Uiso 0.25 1 d P . .
N2 N 0.1182(6) 0.7712(5) 0.1796(3) 0.0433(18) Uani 0.75 1 d P . .
N2B N 0.150(2) 0.8328(18) 0.1772(9) 0.052(6) Uiso 0.25 1 d P . .
N3 N 0.3344(7) 0.6494(5) 0.2264(3) 0.0465(19) Uani 0.75 1 d P . .
N3B N 0.258(3) 0.6904(19) 0.2336(10) 0.067(7) Uiso 0.25 1 d P . .
N4 N 0.2428(6) 0.2852(4) -0.00679(18) 0.0484(15) Uani 1 1 d . . .
N5 N 0.4500(5) 0.1552(3) 0.05108(18) 0.0410(13) Uani 1 1 d . . .
N6 N 0.1746(5) 0.1405(4) 0.0522(2) 0.0438(14) Uani 1 1 d . . .
N7 N 0.4425(5) 0.3411(3) 0.08032(19) 0.0397(13) Uani 1 1 d . . .
N8 N 0.3319(7) 0.8684(4) 0.1999(2) 0.0383(17) Uani 0.75 1 d P . .
N8B N 0.421(2) 0.8440(16) 0.1922(9) 0.051(6) Uiso 0.25 1 d P . .
P1 P 0.19756(17) 0.50567(12) 0.37888(6) 0.0459(5) Uani 1 1 d . . .
P2 P 0.19689(19) 0.48401(13) -0.15516(7) 0.0506(5) Uani 1 1 d . . .
F2 F 0.3020(5) 0.5334(4) 0.35397(18) 0.0882(17) Uani 1 1 d . . .
F3 F 0.1634(7) 0.6040(3) 0.3798(3) 0.115(2) Uani 1 1 d . . .
F4 F 0.1232(6) 0.4942(4) 0.32832(18) 0.096(2) Uani 1 1 d . . .
F5 F 0.0952(4) 0.4764(3) 0.40445(18) 0.0768(15) Uani 1 1 d . . .
F6 F 0.2293(6) 0.4049(4) 0.3763(3) 0.114(2) Uani 1 1 d . . .
F7 F 0.2755(6) 0.5131(6) 0.4283(2) 0.154(4) Uani 1 1 d . . .
F8 F 0.0989(5) 0.4845(3) -0.12419(18) 0.0795(15) Uani 1 1 d . . .
F9 F 0.1114(6) 0.4758(4) -0.20291(19) 0.100(2) Uani 1 1 d . . .
F10 F 0.1918(5) 0.5879(3) -0.15968(19) 0.0879(17) Uani 1 1 d . . .
F11 F 0.3001(6) 0.4856(4) -0.1846(2) 0.106(2) Uani 1 1 d . . .
F12 F 0.2865(5) 0.4933(3) -0.10807(18) 0.0793(16) Uani 1 1 d . . .
F13 F 0.2071(5) 0.3798(3) -0.15006(17) 0.0785(16) Uani 1 1 d . . .
O1 O 0.2629(4) 0.7982(3) 0.09606(14) 0.0429(12) Uani 1 1 d . . .
O2 O 0.2140(5) 0.6420(3) 0.11994(15) 0.0524(14) Uani 1 1 d . . .
O3 O 0.2039(4) 0.3283(3) 0.09479(15) 0.0404(11) Uani 1 1 d . . .
O4 O 0.3264(4) 0.2030(3) 0.13670(14) 0.0363(10) Uani 1 1 d . . .
C2 C 0.2672(6) 0.2456(4) 0.1639(2) 0.0342(14) Uani 1 1 d . . .
C3 C 0.1997(6) 0.3193(4) 0.1396(2) 0.0371(15) Uani 1 1 d . . .
C4 C 0.1342(7) 0.3773(5) 0.1629(3) 0.053(2) Uani 1 1 d . . .
H4 H 0.0950 0.4182 0.1429 0.064 Uiso 1 1 calc R . .
C5 C 0.1185(7) 0.3836(5) 0.2095(3) 0.057(2) Uani 1 1 d . . .
H5 H 0.0768 0.4312 0.2164 0.068 Uiso 1 1 calc R . .
C6 C 0.1550(7) 0.3300(6) 0.2483(3) 0.059(2) Uani 1 1 d . . .
H6 H 0.1362 0.3461 0.2775 0.070 Uiso 1 1 calc R . .
C7 C 0.2168(7) 0.2552(6) 0.2469(3) 0.059(2) Uani 1 1 d . . .
H7 H 0.2284 0.2243 0.2752 0.071 Uiso 1 1 calc R . .
C8 C 0.2653(6) 0.2174(5) 0.2098(2) 0.0456(17) Uani 1 1 d . . .
H8 H 0.3019 0.1652 0.2175 0.055 Uiso 1 1 calc R . .
C9 C 0.1927(6) 0.6592(4) 0.0756(2) 0.0398(16) Uani 1 1 d . . .
C10 C 0.2224(5) 0.7476(4) 0.06130(19) 0.0299(13) Uani 1 1 d . . .
C11 C 0.1443(7) 0.5931(5) 0.0436(3) 0.055(2) Uani 1 1 d . . .
H11 H 0.1261 0.5423 0.0582 0.066 Uiso 1 1 calc R . .
C12 C 0.1202(7) 0.5923(5) -0.0054(3) 0.059(2) Uani 1 1 d . . .
H12 H 0.0895 0.5406 -0.0181 0.071 Uiso 1 1 calc R . .
C13 C 0.1335(6) 0.6545(5) -0.0384(2) 0.0504(19) Uani 1 1 d . . .
H13 H 0.1129 0.6399 -0.0702 0.061 Uiso 1 1 calc R . .
C14 C 0.1752(6) 0.7377(5) -0.0287(2) 0.0436(17) Uani 1 1 d . . .
H14 H 0.1798 0.7717 -0.0552 0.052 Uiso 1 1 calc R . .
C15 C 0.2108(6) 0.7776(4) 0.0141(2) 0.0396(16) Uani 1 1 d . . .
H15 H 0.2310 0.8353 0.0114 0.047 Uiso 1 1 calc R . .
C17 C 0.4619(7) 0.6506(5) 0.1084(3) 0.060(2) Uani 0.75 1 d . . .
C17b C 0.3900 0.6400 0.1100 0.025 Uiso 0.25 1 d P . .
C18 C 0.4283(10) 0.6014(7) 0.2092(5) 0.060(3) Uani 0.75 1 d P . .
C18B C 0.416(2) 0.5716(17) 0.1744(10) 0.038(6) Uiso 0.25 1 d P . .
C19 C 0.5165(8) 0.6704(8) 0.1940(4) 0.091(3) Uani 0.75 1 d . . .
C19b C 0.5300 0.7100 0.1700 0.025 Uiso 0.25 1 d P . .
C20 C 0.5281(10) 0.7932(8) 0.1392(4) 0.056(3) Uani 0.75 1 d P . .
C20B C 0.525(3) 0.802(2) 0.1635(12) 0.040(7) Uiso 0.25 1 d P . .
C21 C 0.5249(9) 0.8706(7) 0.1737(4) 0.084(3) Uani 0.75 1 d . . .
C46c C 0.3600 0.6300 0.2500 0.025 Uiso 0.25 1 d P . .
C22 C 0.4051(8) 0.9180(5) 0.1703(3) 0.057(2) Uani 0.75 1 d . . .
C22b C 0.3600 0.9200 0.1700 0.025 Uiso 0.25 1 d P . .
C23 C 0.3819(10) 0.8774(7) 0.2524(3) 0.054(3) Uani 0.75 1 d P . .
C23b C 0.473(3) 0.8604(19) 0.2464(11) 0.051(7) Uiso 0.25 1 d P . .
C24 C 0.2146(10) 0.9133(6) 0.1894(5) 0.110(5) Uani 0.75 1 d . . .
C24b C 0.1800 0.9200 0.2100 0.025 Uiso 0.25 1 d P . .
C25 C 0.1319(8) 0.8455(6) 0.2136(3) 0.079(3) Uani 0.75 1 d . . .
C25b C 0.0800 0.7800 0.2000 0.025 Uiso 0.25 1 d P . .
C26 C 0.0635(10) 0.6948(8) 0.2023(4) 0.096(3) Uani 0.75 1 d . . .
C26b C 0.280(4) 0.966(3) 0.1897(15) 0.081(11) Uiso 0.25 1 d P . .
C27 C 0.2422(9) 0.5924(6) 0.2281(3) 0.050(3) Uani 0.75 1 d P . .
C27b C 0.404(4) 0.567(3) 0.2261(17) 0.084(14) Uiso 0.25 1 d P . .
C28 C 0.4669(7) 0.3653(5) 0.1313(2) 0.0532(19) Uani 1 1 d . . .
H28A H 0.4023 0.3914 0.1410 0.080 Uiso 1 1 calc R . .
H28B H 0.5273 0.4059 0.1360 0.080 Uiso 1 1 calc R . .
H28C H 0.4868 0.3143 0.1500 0.080 Uiso 1 1 calc R . .
C29 C 0.4101(8) 0.4257(5) 0.0547(3) 0.058(2) Uani 1 1 d . . .
H29A H 0.4764 0.4609 0.0561 0.069 Uiso 1 1 calc R . .
H29B H 0.3598 0.4563 0.0723 0.069 Uiso 1 1 calc R . .
C30 C 0.3552(8) 0.4206(5) 0.0027(3) 0.061(2) Uani 1 1 d . . .
H30A H 0.4032 0.3873 -0.0147 0.074 Uiso 1 1 calc R . .
H30B H 0.3505 0.4789 -0.0103 0.074 Uiso 1 1 calc R . .
C31 C 0.5430(6) 0.3000(5) 0.0663(3) 0.0497(18) Uani 1 1 d . . .
H31A H 0.6089 0.3290 0.0822 0.060 Uiso 1 1 calc R . .
H31B H 0.5415 0.3059 0.0323 0.060 Uiso 1 1 calc R . .
C32 C 0.2351(8) 0.3788(5) -0.0064(3) 0.064(2) Uani 1 1 d . . .
H32A H 0.1934 0.3970 0.0182 0.076 Uiso 1 1 calc R . .
H32B H 0.1959 0.3989 -0.0367 0.076 Uiso 1 1 calc R . .
C33 C 0.5471(6) 0.2042(4) 0.0797(3) 0.0462(17) Uani 1 1 d . . .
H33A H 0.5436 0.1983 0.1133 0.055 Uiso 1 1 calc R . .
H33B H 0.6166 0.1793 0.0736 0.055 Uiso 1 1 calc R . .
C34 C 0.1237(7) 0.2450(6) -0.0108(3) 0.064(2) Uani 1 1 d . . .
H34A H 0.0822 0.2751 0.0106 0.077 Uiso 1 1 calc R . .
H34B H 0.0851 0.2531 -0.0429 0.077 Uiso 1 1 calc R . .
C35 C 0.4852(7) 0.1359(5) 0.0047(3) 0.055(2) Uani 1 1 d . . .
H35A H 0.4980 0.1893 -0.0110 0.083 Uiso 1 1 calc R . .
H35B H 0.4281 0.1035 -0.0146 0.083 Uiso 1 1 calc R . .
H35C H 0.5525 0.1025 0.0096 0.083 Uiso 1 1 calc R . .
C36 C 0.1279(7) 0.1500(5) 0.0009(3) 0.057(2) Uani 1 1 d . . .
H36A H 0.0539 0.1253 -0.0052 0.069 Uiso 1 1 calc R . .
H36B H 0.1743 0.1197 -0.0186 0.069 Uiso 1 1 calc R . .
C37 C 0.4305(6) 0.0708(4) 0.0735(3) 0.0473(18) Uani 1 1 d . . .
H37A H 0.4237 0.0807 0.1065 0.057 Uiso 1 1 calc R . .
H37B H 0.4946 0.0338 0.0727 0.057 Uiso 1 1 calc R . .
C38 C 0.3254(7) 0.0230(4) 0.0491(3) 0.0496(18) Uani 1 1 d . . .
H38A H 0.3197 0.0319 0.0151 0.060 Uiso 1 1 calc R . .
H38B H 0.3359 -0.0387 0.0549 0.060 Uiso 1 1 calc R . .
C39 C 0.2143(7) 0.0494(5) 0.0643(3) 0.0523(19) Uani 1 1 d . . .
H39A H 0.1577 0.0094 0.0497 0.063 Uiso 1 1 calc R . .
H39B H 0.2206 0.0419 0.0983 0.063 Uiso 1 1 calc R . .
C40 C 0.0805(7) 0.1540(5) 0.0794(3) 0.057(2) Uani 1 1 d . . .
H40A H 0.1071 0.1499 0.1128 0.086 Uiso 1 1 calc R . .
H40B H 0.0249 0.1104 0.0705 0.086 Uiso 1 1 calc R . .
H40C H 0.0488 0.2104 0.0723 0.086 Uiso 1 1 calc R . .
C41 C 0.2862(9) 0.2556(6) -0.0511(3) 0.069(2) Uani 1 1 d . . .
H41A H 0.2902 0.1934 -0.0514 0.104 Uiso 1 1 calc R . .
H41B H 0.3589 0.2794 -0.0514 0.104 Uiso 1 1 calc R . .
H41C H 0.2372 0.2752 -0.0786 0.104 Uiso 1 1 calc R . .
C42 C 0.0402(7) 0.7941(6) 0.1365(3) 0.071(3) Uani 0.75 1 d . . .
C42b C 0.1100 0.8300 0.1300 0.025 Uiso 0.25 1 d P . .
C43 C 0.1373(10) 0.6474(9) 0.2435(4) 0.068(3) Uani 0.75 1 d P . .
C43b C 0.142(3) 0.722(2) 0.2382(12) 0.057(8) Uiso 0.25 1 d P . .
C46 C 0.3805(11) 0.6770(8) 0.2783(3) 0.066(3) Uani 0.75 1 d P . .
C46b C 0.314(3) 0.7290(19) 0.2852(10) 0.046(7) Uiso 0.25 1 d P . .
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 0.0337(5) 0.0306(5) 0.0275(4) 0.0001(3) 0.0015(3) 0.0011(3)
Co2 0.0307(5) 0.0318(5) 0.0275(4) -0.0024(3) 0.0030(3) 0.0013(3)
P1 0.0517(13) 0.0482(11) 0.0366(10) 0.0066(8) 0.0030(8) -0.0030(9)
P2 0.0594(14) 0.0504(11) 0.0409(10) 0.0035(8) 0.0040(9) 0.0149(9)
O4 0.037(3) 0.040(2) 0.032(2) -0.0002(19) 0.0071(18) 0.0049(19)
O1 0.064(3) 0.033(2) 0.030(2) -0.0019(19) -0.001(2) -0.003(2)
O3 0.044(3) 0.041(2) 0.036(2) 0.000(2) 0.0055(19) 0.010(2)
O2 0.069(4) 0.049(3) 0.034(3) 0.005(2) -0.009(2) -0.023(2)
N1 0.046(5) 0.044(4) 0.028(4) -0.003(3) 0.004(3) 0.000(4)
N2 0.026(4) 0.054(5) 0.047(4) -0.003(4) -0.003(3) -0.001(3)
N3 0.050(5) 0.054(5) 0.035(4) 0.014(4) 0.006(3) 0.003(4)
N4 0.066(5) 0.051(3) 0.027(3) 0.003(3) 0.003(3) 0.010(3)
N5 0.043(4) 0.041(3) 0.039(3) -0.004(2) 0.006(2) 0.011(3)
N6 0.036(4) 0.045(3) 0.049(3) -0.014(3) 0.004(3) -0.005(2)
N7 0.042(4) 0.033(3) 0.044(3) -0.006(2) 0.005(2) -0.002(2)
N8 0.043(5) 0.035(4) 0.034(4) -0.002(3) -0.003(3) 0.001(3)
F2 0.080(4) 0.113(4) 0.075(3) 0.041(3) 0.021(3) -0.021(3)
F3 0.162(7) 0.052(3) 0.144(6) -0.019(3) 0.066(5) -0.004(3)
F4 0.121(5) 0.105(4) 0.054(3) -0.003(3) -0.012(3) -0.033(4)
F5 0.067(4) 0.088(4) 0.082(3) 0.000(3) 0.034(3) -0.011(3)
F6 0.110(5) 0.075(4) 0.169(6) 0.051(4) 0.060(5) 0.030(3)
F7 0.129(6) 0.262(9) 0.056(3) 0.064(5) -0.037(4) -0.112(6)
F8 0.067(4) 0.096(4) 0.081(3) 0.002(3) 0.026(3) 0.011(3)
F9 0.125(5) 0.095(4) 0.064(3) -0.007(3) -0.042(3) 0.018(4)
F10 0.119(5) 0.053(3) 0.091(4) 0.016(3) 0.014(3) 0.014(3)
F11 0.106(5) 0.126(5) 0.098(4) 0.038(4) 0.057(4) 0.036(4)
F12 0.072(4) 0.090(4) 0.067(3) 0.012(3) -0.018(3) -0.009(3)
F13 0.108(5) 0.050(3) 0.073(3) -0.001(2) -0.001(3) 0.014(3)
C2 0.035(4) 0.034(3) 0.035(3) -0.003(3) 0.009(3) -0.003(3)
C3 0.032(4) 0.039(4) 0.040(4) -0.002(3) 0.006(3) 0.002(3)
C4 0.066(6) 0.048(4) 0.049(4) -0.002(3) 0.020(4) 0.015(4)
C5 0.060(6) 0.055(5) 0.063(5) -0.005(4) 0.032(4) 0.005(4)
C6 0.053(5) 0.084(6) 0.044(4) -0.016(4) 0.026(4) -0.011(4)
C7 0.047(5) 0.094(6) 0.039(4) -0.001(4) 0.015(3) 0.002(4)
C8 0.037(4) 0.060(4) 0.040(4) -0.009(3) 0.006(3) 0.004(3)
C9 0.044(4) 0.031(3) 0.041(4) 0.002(3) -0.003(3) -0.006(3)
C10 0.030(4) 0.035(3) 0.023(3) -0.004(2) -0.002(2) 0.002(2)
C11 0.070(6) 0.037(4) 0.052(4) 0.000(3) -0.012(4) 0.002(4)
C12 0.069(6) 0.050(4) 0.049(4) -0.015(4) -0.020(4) 0.009(4)
C13 0.053(5) 0.059(5) 0.033(4) -0.013(3) -0.014(3) 0.015(4)
C14 0.035(4) 0.059(4) 0.036(4) -0.005(3) 0.001(3) 0.006(3)
C15 0.043(4) 0.043(4) 0.033(3) -0.003(3) 0.008(3) 0.000(3)
C17 0.060(6) 0.065(5) 0.056(5) -0.024(4) 0.013(4) 0.013(4)
C18 0.048(7) 0.054(7) 0.077(9) 0.029(7) 0.005(6) 0.014(5)
C19 0.052(7) 0.137(10) 0.076(6) -0.019(6) -0.013(5) 0.034(6)
C20 0.061(8) 0.073(8) 0.039(6) -0.015(5) 0.024(5) -0.022(6)
C21 0.078(8) 0.099(8) 0.077(6) -0.016(6) 0.024(5) -0.026(6)
C22 0.075(6) 0.047(4) 0.049(4) -0.006(3) 0.011(4) -0.030(4)
C23 0.077(8) 0.055(6) 0.026(5) -0.011(4) -0.003(5) -0.012(5)
C24 0.099(9) 0.052(6) 0.197(13) -0.049(7) 0.085(9) -0.023(5)
C25 0.062(7) 0.095(7) 0.082(6) -0.053(6) 0.024(5) -0.013(5)
C26 0.079(8) 0.105(8) 0.106(8) 0.013(7) 0.024(6) -0.007(6)
C27 0.078(8) 0.037(5) 0.034(5) 0.014(4) 0.000(4) -0.026(5)
C28 0.057(5) 0.057(5) 0.045(4) -0.011(3) 0.005(3) -0.015(4)
C29 0.078(6) 0.038(4) 0.058(5) 0.003(3) 0.014(4) -0.014(4)
C30 0.092(7) 0.048(4) 0.043(4) 0.007(3) 0.008(4) -0.003(4)
C31 0.038(5) 0.054(4) 0.058(4) -0.006(4) 0.009(3) -0.007(3)
C32 0.083(7) 0.064(5) 0.044(4) 0.002(4) 0.009(4) 0.008(4)
C33 0.037(4) 0.049(4) 0.053(4) 0.002(3) 0.005(3) 0.007(3)
C34 0.049(5) 0.089(6) 0.048(4) 0.000(4) -0.016(4) 0.015(4)
C35 0.069(6) 0.051(4) 0.050(4) -0.007(4) 0.023(4) 0.002(4)
C36 0.049(5) 0.066(5) 0.052(4) -0.003(4) -0.010(4) -0.008(4)
C37 0.057(5) 0.037(4) 0.049(4) -0.002(3) 0.014(3) 0.008(3)
C38 0.062(5) 0.039(4) 0.050(4) -0.003(3) 0.016(4) 0.002(3)
C39 0.056(5) 0.041(4) 0.060(5) -0.004(3) 0.009(4) -0.009(3)
C40 0.049(5) 0.062(5) 0.060(5) -0.002(4) 0.008(4) -0.015(4)
C41 0.080(7) 0.072(6) 0.055(5) 0.012(4) 0.009(4) 0.007(5)
C42 0.043(5) 0.096(7) 0.066(5) -0.007(5) -0.013(4) 0.017(4)
C43 0.048(7) 0.093(9) 0.065(7) 0.029(6) 0.015(5) -0.005(6)
C46 0.097(10) 0.072(7) 0.026(5) 0.008(5) 0.006(5) -0.017(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
C42 N2 1.478(10) . ?
C42 N2B 1.73(3) . ?
C46 C46B 1.17(3) . ?
C46 N3 1.562(12) . ?
C46 N3B 1.82(3) . ?
C43 C43B 1.17(3) . ?
C43 C26 1.551(16) . ?
C43 C27 1.647(17) . ?
C43 N3B 1.68(3) . ?
N8 N8B 1.20(3) . ?
N8 C22 1.524(10) . ?
N8 C23 1.532(11) . ?
N8 C24 1.576(14) . ?
N8 C26B 1.65(4) . ?
N8 Co1 2.224(7) . ?
N8B C22 1.30(2) . ?
N8B C21 1.50(3) . ?
N8B C23B 1.60(4) . ?
N8B C20B 1.74(4) . ?
N8B C23 1.92(3) . ?
N8B Co1 2.31(3) . ?
C46B N3B 1.64(4) . ?
N2B N2 1.03(3) . ?
N2B C25 1.11(3) . ?
N2B C24 1.49(3) . ?
N2B Co1 2.26(3) . ?
N3B N3 1.17(3) . ?
N3B C43B 1.52(5) . ?
N3B C27 1.53(3) . ?
N3B Co1 2.22(3) . ?
C23B C23 1.18(3) . ?
N1B N1 0.90(3) . ?
N1B C19 1.38(3) . ?
N1B C18B 1.49(4) . ?
N1B C17 1.54(3) . ?
N1B C18 1.74(3) . ?
N1B Co1 2.14(3) . ?
C18B C18 1.08(3) . ?
C18B C27B 1.50(5) . ?
C18B C19 1.98(3) . ?
C26B C24 1.14(4) . ?
C26B C22 1.86(5) . ?
C43B C26 1.36(3) . ?
C43B N2 1.81(3) . ?
C43B C25 2.02(4) . ?
C27B C18 0.80(5) . ?
C27B N3 1.53(5) . ?
C27B C27 2.02(5) . ?
C20B C20 0.71(3) . ?
C20B C21 1.10(3) . ?
C20B N1 1.61(3) . ?
Co1 O1 2.101(4) . ?
Co1 O2 2.106(4) . ?
Co1 N2 2.220(8) . ?
Co1 N1 2.228(8) . ?
Co1 N3 2.287(7) . ?
Co2 O4 2.079(4) . ?
Co2 O3 2.082(4) . ?
Co2 N4 2.210(5) . ?
Co2 N6 2.238(6) . ?
Co2 N7 2.243(5) . ?
Co2 N5 2.289(5) . ?
P1 F3 1.573(6) . ?
P1 F7 1.578(5) . ?
P1 F4 1.592(5) . ?
P1 F5 1.603(5) . ?
P1 F6 1.605(6) . ?
P1 F2 1.607(6) . ?
P2 F8 1.589(5) . ?
P2 F9 1.589(5) . ?
P2 F12 1.604(5) . ?
P2 F10 1.607(5) . ?
P2 F11 1.615(6) . ?
P2 F13 1.617(5) . ?
O4 C2 1.313(7) . ?
O1 C10 1.299(7) . ?
O3 C3 1.293(7) . ?
O2 C9 1.280(8) . ?
C7 C6 1.382(11) . ?
C7 C8 1.413(10) . ?
N4 C32 1.447(10) . ?
N4 C41 1.513(10) . ?
N4 C34 1.566(11) . ?
C10 C15 1.410(8) . ?
C10 C9 1.482(8) . ?
N5 C35 1.481(9) . ?
N5 C37 1.485(9) . ?
N5 C33 1.532(9) . ?
N7 C28 1.487(8) . ?
N7 C31 1.488(9) . ?
N7 C29 1.517(9) . ?
N6 C40 1.493(9) . ?
N6 C36 1.495(9) . ?
N6 C39 1.508(9) . ?
C15 C14 1.375(9) . ?
C14 C13 1.392(10) . ?
C9 C11 1.434(9) . ?
C38 C39 1.537(11) . ?
C38 C37 1.549(10) . ?
C3 C4 1.429(9) . ?
C3 C2 1.509(9) . ?
C30 C29 1.532(10) . ?
C30 C32 1.585(12) . ?
C22 C21 1.623(14) . ?
C31 C33 1.524(10) . ?
C13 C12 1.373(11) . ?
N1 C19 1.463(12) . ?
N1 C17 1.554(10) . ?
N1 C20 1.567(13) . ?
C8 C2 1.383(9) . ?
C36 C34 1.502(11) . ?
C5 C4 1.375(10) . ?
C5 C6 1.398(11) . ?
C11 C12 1.382(10) . ?
C27 N3 1.433(12) . ?
N2 C25 1.494(11) . ?
N2 C26 1.542(14) . ?
N3 C18 1.505(15) . ?
C21 C20 1.550(15) . ?
C18 C19 1.618(18) . ?
C25 C24 1.673(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
N2 C42 N2B 36.3(9) . . ?
C46B C46 N3 100.7(17) . . ?
C46B C46 N3B 61.9(18) . . ?
N3 C46 N3B 39.5(10) . . ?
C43B C43 C26 57.9(18) . . ?
C43B C43 C27 114.8(19) . . ?
C26 C43 C27 115.1(9) . . ?
C43B C43 N3B 62(2) . . ?
C26 C43 N3B 96.2(12) . . ?
C27 C43 N3B 54.7(11) . . ?
N8B N8 C22 55.5(13) . . ?
N8B N8 C23 88.3(13) . . ?
C22 N8 C23 108.4(7) . . ?
N8B N8 C24 157.3(14) . . ?
C22 N8 C24 105.3(7) . . ?
C23 N8 C24 111.1(8) . . ?
N8B N8 C26B 126(2) . . ?
C22 N8 C26B 71.6(16) . . ?
C23 N8 C26B 100.1(15) . . ?
C24 N8 C26B 41.3(16) . . ?
N8B N8 Co1 78.9(12) . . ?
C22 N8 Co1 107.8(5) . . ?
C23 N8 Co1 124.1(5) . . ?
C24 N8 Co1 98.4(5) . . ?
C26B N8 Co1 131.2(16) . . ?
N8 N8B C22 74.9(15) . . ?
N8 N8B C21 144(2) . . ?
C22 N8B C21 70.4(13) . . ?
N8 N8B C23B 90.7(19) . . ?
C22 N8B C23B 109.5(19) . . ?
C21 N8B C23B 93.6(18) . . ?
N8 N8B C20B 162(2) . . ?
C22 N8B C20B 99.7(19) . . ?
C21 N8B C20B 38.8(12) . . ?
C23B N8B C20B 108(2) . . ?
N8 N8B C23 53.0(11) . . ?
C22 N8B C23 98.8(15) . . ?
C21 N8B C23 125.4(16) . . ?
C23B N8B C23 38.0(13) . . ?
C20B N8B C23 145.1(19) . . ?
N8 N8B Co1 70.5(13) . . ?
C22 N8B Co1 112.4(15) . . ?
C21 N8B Co1 130.5(14) . . ?
C23B N8B Co1 126.8(17) . . ?
C20B N8B Co1 96.3(15) . . ?
C23 N8B Co1 103.5(12) . . ?
C46 C46B N3B 79(2) . . ?
N2 N2B C25 88(2) . . ?
N2 N2B C24 161(3) . . ?
C25 N2B C24 78.8(18) . . ?
N2 N2B C42 58.2(15) . . ?
C25 N2B C42 117(2) . . ?
C24 N2B C42 140.6(19) . . ?
N2 N2B Co1 74.6(16) . . ?
C25 N2B Co1 121.3(19) . . ?
C24 N2B Co1 99.8(15) . . ?
C42 N2B Co1 101.1(13) . . ?
N3 N3B C43B 165(3) . . ?
N3 N3B C27 62.5(15) . . ?
C43B N3B C27 103(2) . . ?
N3 N3B C46B 97(2) . . ?
C43B N3B C46B 94(2) . . ?
C27 N3B C46B 119(2) . . ?
N3 N3B C43 124(2) . . ?
C43B N3B C43 42.6(16) . . ?
C27 N3B C43 61.7(13) . . ?
C46B N3B C43 105(2) . . ?
N3 N3B C46 58.1(14) . . ?
C43B N3B C46 131(2) . . ?
C27 N3B C46 92.1(16) . . ?
C46B N3B C46 39.2(13) . . ?
C43 N3B C46 118.9(17) . . ?
N3 N3B Co1 78.3(16) . . ?
C43B N3B Co1 104(2) . . ?
C27 N3B Co1 107.5(15) . . ?
C46B N3B Co1 124.6(19) . . ?
C43 N3B Co1 124.1(16) . . ?
C46 N3B Co1 116.1(16) . . ?
C23 C23B N8B 86(2) . . ?
N1 N1B C19 77(2) . . ?
N1 N1B C18B 161(3) . . ?
C19 N1B C18B 87(2) . . ?
N1 N1B C17 73.8(19) . . ?
C19 N1B C17 114(2) . . ?
C18B N1B C17 103(2) . . ?
N1 N1B C18 135(3) . . ?
C19 N1B C18 61.3(13) . . ?
C18B N1B C18 38.3(13) . . ?
C17 N1B C18 137.6(19) . . ?
N1 N1B Co1 84(2) . . ?
C19 N1B Co1 115.9(16) . . ?
C18B N1B Co1 113(2) . . ?
C17 N1B Co1 118.2(15) . . ?
C18 N1B Co1 98.3(13) . . ?
C18 C18B N1B 83(2) . . ?
C18 C18B C27B 31(2) . . ?
N1B C18B C27B 112(3) . . ?
C18 C18B C19 54.6(14) . . ?
N1B C18B C19 43.9(13) . . ?
C27B C18B C19 85(2) . . ?
C24 C26B N8 66(2) . . ?
C24 C26B C22 108(3) . . ?
N8 C26B C22 51.1(13) . . ?
C43 C43B C26 75(2) . . ?
C43 C43B N3B 76(2) . . ?
C26 C43B N3B 113(3) . . ?
C43 C43B N2 122(2) . . ?
C26 C43B N2 56.0(13) . . ?
N3B C43B N2 94(2) . . ?
C43 C43B C25 167(3) . . ?
C26 C43B C25 92.0(19) . . ?
N3B C43B C25 106(2) . . ?
N2 C43B C25 45.5(9) . . ?
C18 C27B C18B 44(3) . . ?
C18 C27B N3 73(4) . . ?
C18B C27B N3 96(3) . . ?
C18 C27B C27 110(5) . . ?
C18B C27B C27 105(3) . . ?
N3 C27B C27 45.0(14) . . ?
C20 C20B C21 116(4) . . ?
C20 C20B N1 74(3) . . ?
C21 C20B N1 149(3) . . ?
C20 C20B N8B 132(4) . . ?
C21 C20B N8B 58.8(19) . . ?
N1 C20B N8B 92.6(18) . . ?
O1 Co1 O2 76.23(16) . . ?
O1 Co1 N1B 99.5(7) . . ?
O2 Co1 N1B 78.6(8) . . ?
O1 Co1 N3B 162.4(9) . . ?
O2 Co1 N3B 99.0(8) . . ?
N1B Co1 N3B 96.0(11) . . ?
O1 Co1 N2 95.5(2) . . ?
O2 Co1 N2 86.7(3) . . ?
N1B Co1 N2 155.7(8) . . ?
N3B Co1 N2 67.1(9) . . ?
O1 Co1 N8 93.3(2) . . ?
O2 Co1 N8 165.5(2) . . ?
N1B Co1 N8 113.4(8) . . ?
N3B Co1 N8 88.0(8) . . ?
N2 Co1 N8 84.4(3) . . ?
O1 Co1 N1 86.5(2) . . ?
O2 Co1 N1 94.3(3) . . ?
N1B Co1 N1 23.5(7) . . ?
N3B Co1 N1 110.9(9) . . ?
N2 Co1 N1 177.9(3) . . ?
N8 Co1 N1 95.0(3) . . ?
O1 Co1 N2B 83.9(7) . . ?
O2 Co1 N2B 107.0(7) . . ?
N1B Co1 N2B 174.1(10) . . ?
N3B Co1 N2B 81.3(11) . . ?
N2 Co1 N2B 26.6(7) . . ?
N8 Co1 N2B 61.3(7) . . ?
N1 Co1 N2B 153.7(8) . . ?
O1 Co1 N3 163.3(2) . . ?
O2 Co1 N3 92.1(2) . . ?
N1B Co1 N3 66.0(8) . . ?
N3B Co1 N3 30.1(8) . . ?
N2 Co1 N3 95.8(3) . . ?
N8 Co1 N3 100.1(3) . . ?
N1 Co1 N3 82.4(3) . . ?
N2B Co1 N3 111.3(7) . . ?
O1 Co1 N8B 92.1(6) . . ?
O2 Co1 N8B 156.6(7) . . ?
N1B Co1 N8B 83.5(10) . . ?
N3B Co1 N8B 97.8(10) . . ?
N2 Co1 N8B 115.0(7) . . ?
N8 Co1 N8B 30.6(6) . . ?
N1 Co1 N8B 64.3(7) . . ?
N2B Co1 N8B 91.6(10) . . ?
N3 Co1 N8B 94.3(6) . . ?
O4 Co2 O3 77.97(16) . . ?
O4 Co2 N4 165.9(2) . . ?
O3 Co2 N4 91.6(2) . . ?
O4 Co2 N6 86.72(19) . . ?
O3 Co2 N6 93.1(2) . . ?
N4 Co2 N6 84.4(2) . . ?
O4 Co2 N7 92.82(19) . . ?
O3 Co2 N7 87.9(2) . . ?
N4 Co2 N7 96.3(2) . . ?
N6 Co2 N7 178.7(2) . . ?
O4 Co2 N5 91.96(18) . . ?
O3 Co2 N5 165.86(19) . . ?
N4 Co2 N5 99.9(2) . . ?
N6 Co2 N5 96.2(2) . . ?
N7 Co2 N5 82.6(2) . . ?
F3 P1 F7 92.3(5) . . ?
F3 P1 F4 90.4(4) . . ?
F7 P1 F4 176.9(5) . . ?
F3 P1 F5 92.2(3) . . ?
F7 P1 F5 91.1(3) . . ?
F4 P1 F5 90.3(3) . . ?
F3 P1 F6 178.0(4) . . ?
F7 P1 F6 89.7(5) . . ?
F4 P1 F6 87.6(4) . . ?
F5 P1 F6 87.6(3) . . ?
F3 P1 F2 88.8(4) . . ?
F7 P1 F2 88.0(3) . . ?
F4 P1 F2 90.6(3) . . ?
F5 P1 F2 178.7(3) . . ?
F6 P1 F2 91.4(3) . . ?
F8 P2 F9 91.5(4) . . ?
F8 P2 F12 90.5(3) . . ?
F9 P2 F12 178.0(4) . . ?
F8 P2 F10 91.0(3) . . ?
F9 P2 F10 89.9(3) . . ?
F12 P2 F10 89.5(3) . . ?
F8 P2 F11 177.3(4) . . ?
F9 P2 F11 91.0(4) . . ?
F12 P2 F11 87.0(3) . . ?
F10 P2 F11 88.1(3) . . ?
F8 P2 F13 90.5(3) . . ?
F9 P2 F13 91.7(3) . . ?
F12 P2 F13 88.9(3) . . ?
F10 P2 F13 177.8(4) . . ?
F11 P2 F13 90.4(3) . . ?
C2 O4 Co2 115.8(4) . . ?
C10 O1 Co1 116.2(4) . . ?
C3 O3 Co2 115.8(4) . . ?
C9 O2 Co1 116.2(4) . . ?
C6 C7 C8 131.2(8) . . ?
C32 N4 C41 109.8(6) . . ?
C32 N4 C34 109.6(6) . . ?
C41 N4 C34 104.9(6) . . ?
C32 N4 Co2 108.0(4) . . ?
C41 N4 Co2 125.1(5) . . ?
C34 N4 Co2 98.1(4) . . ?
O1 C10 C15 120.1(5) . . ?
O1 C10 C9 115.1(5) . . ?
C15 C10 C9 124.8(5) . . ?
C35 N5 C37 107.2(5) . . ?
C35 N5 C33 105.6(6) . . ?
C37 N5 C33 111.4(5) . . ?
C35 N5 Co2 128.1(5) . . ?
C37 N5 Co2 104.8(4) . . ?
C33 N5 Co2 99.2(4) . . ?
C28 N7 C31 108.6(5) . . ?
C28 N7 C29 104.7(5) . . ?
C31 N7 C29 113.7(6) . . ?
C28 N7 Co2 112.4(4) . . ?
C31 N7 Co2 106.0(4) . . ?
C29 N7 Co2 111.6(4) . . ?
C40 N6 C36 106.5(6) . . ?
C40 N6 C39 104.9(6) . . ?
C36 N6 C39 112.0(5) . . ?
C40 N6 Co2 113.7(4) . . ?
C36 N6 Co2 105.2(4) . . ?
C39 N6 Co2 114.4(4) . . ?
C14 C15 C10 132.2(6) . . ?
C15 C14 C13 130.2(7) . . ?
O2 C9 C11 118.9(6) . . ?
O2 C9 C10 116.2(5) . . ?
C11 C9 C10 125.0(6) . . ?
C39 C38 C37 116.9(6) . . ?
O3 C3 C4 120.0(6) . . ?
O3 C3 C2 115.7(6) . . ?
C4 C3 C2 124.2(6) . . ?
C29 C30 C32 116.0(6) . . ?
N8B C22 N8 49.6(12) . . ?
N8B C22 C21 60.5(13) . . ?
N8 C22 C21 109.7(7) . . ?
N8B C22 C26B 106.2(18) . . ?
N8 C22 C26B 57.3(14) . . ?
C21 C22 C26B 159.4(14) . . ?
N7 C31 C33 110.0(6) . . ?
C12 C13 C14 125.8(6) . . ?
N5 C37 C38 113.5(6) . . ?
N1B N1 C19 66.5(19) . . ?
N1B N1 C17 72.6(18) . . ?
C19 N1 C17 108.5(7) . . ?
N1B N1 C20 173(2) . . ?
C19 N1 C20 109.4(8) . . ?
C17 N1 C20 104.0(7) . . ?
N1B N1 C20B 155(2) . . ?
C19 N1 C20B 92.2(13) . . ?
C17 N1 C20B 129.0(14) . . ?
C20 N1 C20B 25.9(11) . . ?
N1B N1 Co1 72.5(19) . . ?
C19 N1 Co1 107.2(6) . . ?
C17 N1 Co1 112.8(5) . . ?
C20 N1 Co1 114.8(6) . . ?
C20B N1 Co1 103.9(12) . . ?
C2 C8 C7 130.4(7) . . ?
N6 C36 C34 108.0(6) . . ?
N6 C39 C38 116.6(6) . . ?
C4 C5 C6 130.5(7) . . ?
C12 C11 C9 130.7(7) . . ?
N7 C29 C30 117.7(6) . . ?
C13 C12 C11 131.2(7) . . ?
N1B C17 N1 33.6(10) . . ?
C23B C23 N8 94.8(16) . . ?
C23B C23 N8B 56.2(17) . . ?
N8 C23 N8B 38.8(8) . . ?
O4 C2 C8 119.4(6) . . ?
O4 C2 C3 114.6(5) . . ?
C8 C2 C3 125.9(6) . . ?
N4 C32 C30 110.3(7) . . ?
C31 C33 N5 110.6(5) . . ?
N3 C27 N3B 46.4(12) . . ?
N3 C27 C43 109.8(8) . . ?
N3B C27 C43 63.6(13) . . ?
N3 C27 C27B 49.0(15) . . ?
N3B C27 C27B 95.0(19) . . ?
C43 C27 C27B 155.2(15) . . ?
N2B N2 C42 85.5(16) . . ?
N2B N2 C25 48.0(15) . . ?
C42 N2 C25 110.5(8) . . ?
N2B N2 C26 157.1(18) . . ?
C42 N2 C26 105.4(8) . . ?
C25 N2 C26 109.1(8) . . ?
N2B N2 C43B 115.9(19) . . ?
C42 N2 C43B 149.0(13) . . ?
C25 N2 C43B 74.6(12) . . ?
C26 N2 C43B 46.9(12) . . ?
N2B N2 Co1 78.8(16) . . ?
C42 N2 Co1 112.4(6) . . ?
C25 N2 Co1 105.5(5) . . ?
C26 N2 Co1 113.9(6) . . ?
C43B N2 Co1 94.5(12) . . ?
C7 C6 C5 125.4(7) . . ?
C5 C4 C3 131.5(7) . . ?
N3B N3 C27 71.1(16) . . ?
N3B N3 C18 171.0(16) . . ?
C27 N3 C18 110.5(8) . . ?
N3B N3 C27B 155(3) . . ?
C27 N3 C27B 86(2) . . ?
C18 N3 C27B 30.6(18) . . ?
N3B N3 C46 82.4(16) . . ?
C27 N3 C46 107.8(7) . . ?
C18 N3 C46 105.0(8) . . ?
C27B N3 C46 96.4(19) . . ?
N3B N3 Co1 71.6(14) . . ?
C27 N3 Co1 107.8(5) . . ?
C18 N3 Co1 99.7(6) . . ?
C27B N3 Co1 126.2(19) . . ?
C46 N3 Co1 125.3(6) . . ?
C36 C34 N4 111.7(6) . . ?
C20B C21 N8B 82(2) . . ?
C20B C21 C20 24.4(17) . . ?
N8B C21 C20 96.7(12) . . ?
C20B C21 C22 117.4(18) . . ?
N8B C21 C22 49.1(10) . . ?
C20 C21 C22 114.7(8) . . ?
C20B C20 C21 40(3) . . ?
C20B C20 N1 80(3) . . ?
C21 C20 N1 114.0(8) . . ?
C43B C26 N2 77.1(16) . . ?
C43B C26 C43 46.8(15) . . ?
N2 C26 C43 116.0(9) . . ?
C27B C18 C18B 105(4) . . ?
C27B C18 N3 76(4) . . ?
C18B C18 N3 119.9(17) . . ?
C27B C18 C19 156(4) . . ?
C18B C18 C19 92.2(17) . . ?
N3 C18 C19 109.5(8) . . ?
C27B C18 N1B 155(4) . . ?
C18B C18 N1B 58.5(17) . . ?
N3 C18 N1B 95.8(11) . . ?
C19 C18 N1B 48.3(11) . . ?
N2B C25 N2 43.6(15) . . ?
N2B C25 C24 60.6(16) . . ?
N2 C25 C24 103.1(7) . . ?
N2B C25 C43B 98.5(18) . . ?
N2 C25 C43B 59.9(10) . . ?
C24 C25 C43B 136.2(12) . . ?
C26B C24 N2B 162(3) . . ?
C26B C24 N8 73(2) . . ?
N2B C24 N8 96.6(12) . . ?
C26B C24 C25 155(2) . . ?
N2B C24 C25 40.6(11) . . ?
N8 C24 C25 103.5(8) . . ?
N1B C19 N1 36.6(12) . . ?
N1B C19 C18 70.4(14) . . ?
N1 C19 C18 105.3(8) . . ?
N1B C19 C18B 48.8(15) . . ?
N1 C19 C18B 84.8(10) . . ?
C18 C19 C18B 33.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.099