# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 B2 Co N8'
_chemical_formula_sum            'C28 H48 B2 Co N8'
_chemical_formula_weight         577.29

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'
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   P2(1)/n

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

_cell_length_a                   10.9379(7)
_cell_length_b                   13.6742(9)
_cell_length_c                   11.1977(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1840(10)
_cell_angle_gamma                90.00
_cell_volume                     1527.82(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1335
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      20.88

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Smart Apex 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            10758
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.23
_reflns_number_total             3762
_reflns_number_gt                2446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0228P)²+0.2160P] where P=(Fo²+2Fc²)/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         3762
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
B1 B 0.7736(3) 0.0746(2) 0.0480(3) 0.0439(7) Uani 1 1 d . . .
H1A H 0.7123 0.1270 0.0031 0.053 Uiso 1 1 calc R . .
H1B H 0.8643 0.0955 0.0665 0.053 Uiso 1 1 calc R . .
C1 C 0.65074(19) -0.00201(17) 0.17407(18) 0.0337(5) Uani 1 1 d . . .
C2 C 0.8582(2) 0.04906(19) 0.3015(2) 0.0464(6) Uani 1 1 d . . .
H2 H 0.9414 0.0790 0.3278 0.056 Uiso 1 1 calc R . .
C3 C 0.8129(2) 0.00051(19) 0.3784(2) 0.0489(6) Uani 1 1 d . . .
H3 H 0.8587 -0.0093 0.4681 0.059 Uiso 1 1 calc R . .
C4 C 0.3760(2) 0.07071(16) 0.06122(19) 0.0334(5) Uani 1 1 d . . .
C5 C 0.1861(2) 0.06400(19) 0.0928(2) 0.0462(6) Uani 1 1 d . . .
H5 H 0.1048 0.0416 0.0903 0.055 Uiso 1 1 calc R . .
C6 C 0.2500(2) 0.14489(19) 0.1521(2) 0.0460(6) Uani 1 1 d . . .
H6 H 0.2217 0.1892 0.1985 0.055 Uiso 1 1 calc R . .
C7 C 0.4612(2) 0.23565(17) 0.1819(2) 0.0402(6) Uani 1 1 d . . .
C8 C 0.5185(3) 0.2583(2) 0.0831(3) 0.0612(7) Uani 1 1 d . . .
H8A H 0.5676 0.2027 0.0740 0.092 Uiso 1 1 calc R . .
H8B H 0.5774 0.3136 0.1124 0.092 Uiso 1 1 calc R . .
H8C H 0.4469 0.2730 0.0001 0.092 Uiso 1 1 calc R . .
C9 C 0.3852(3) 0.32569(19) 0.1957(3) 0.0657(8) Uani 1 1 d . . .
H9A H 0.3096 0.3375 0.1145 0.099 Uiso 1 1 calc R . .
H9B H 0.4437 0.3815 0.2176 0.099 Uiso 1 1 calc R . .
H9C H 0.3547 0.3147 0.2637 0.099 Uiso 1 1 calc R . .
C10 C 0.5717(2) 0.2107(2) 0.3144(2) 0.0615(8) Uani 1 1 d . . .
H10A H 0.5326 0.1937 0.3744 0.092 Uiso 1 1 calc R . .
H10B H 0.6295 0.2662 0.3475 0.092 Uiso 1 1 calc R . .
H10C H 0.6227 0.1563 0.3051 0.092 Uiso 1 1 calc R . .
C11 C 0.6072(2) -0.10160(18) 0.3472(2) 0.0452(6) Uani 1 1 d . . .
C12 C 0.5751(3) -0.19241(19) 0.2619(3) 0.0649(8) Uani 1 1 d . . .
H12A H 0.5204 -0.1748 0.1729 0.097 Uiso 1 1 calc R . .
H12B H 0.5277 -0.2384 0.2921 0.097 Uiso 1 1 calc R . .
H12C H 0.6569 -0.2215 0.2669 0.097 Uiso 1 1 calc R . .
C13 C 0.6905(3) -0.1306(2) 0.4897(2) 0.0679(9) Uani 1 1 d . . .
H13A H 0.7730 -0.1599 0.4968 0.102 Uiso 1 1 calc R . .
H13B H 0.6411 -0.1767 0.5173 0.102 Uiso 1 1 calc R . .
H13C H 0.7096 -0.0735 0.5442 0.102 Uiso 1 1 calc R . .
C14 C 0.4793(3) -0.0523(2) 0.3386(2) 0.0650(8) Uani 1 1 d . . .
H14A H 0.5012 0.0084 0.3856 0.097 Uiso 1 1 calc R . .
H14B H 0.4342 -0.0943 0.3763 0.097 Uiso 1 1 calc R . .
H14C H 0.4219 -0.0401 0.2485 0.097 Uiso 1 1 calc R . .
Co1 Co 0.5000 0.0000 0.0000 0.03007(12) Uani 1 2 d S . .
N1 N 0.75981(17) 0.04684(14) 0.17636(16) 0.0364(4) Uani 1 1 d . . .
N2 N 0.68493(18) -0.03281(13) 0.30053(16) 0.0391(5) Uani 1 1 d . . .
N3 N 0.26155(17) 0.01939(13) 0.03596(16) 0.0372(5) Uani 1 1 d . . .
N4 N 0.36693(17) 0.15096(13) 0.13185(16) 0.0360(4) Uani 1 1 d . . .


_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
B1 N3 1.545(3) 3_655 ?
B1 N1 1.552(3) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
C1 N1 1.358(3) . ?
C1 N2 1.374(2) . ?
C1 Co1 1.9712(19) . ?
C2 C3 1.334(3) . ?
C2 N1 1.373(2) . ?
C2 H2 0.9300 . ?
C3 N2 1.388(3) . ?
C3 H3 0.9300 . ?
C4 N3 1.360(3) . ?
C4 N4 1.380(3) . ?
C4 Co1 2.002(2) . ?
C5 C6 1.331(3) . ?
C5 N3 1.374(3) . ?
C5 H5 0.9300 . ?
C6 N4 1.389(3) . ?
C6 H6 0.9300 . ?
C7 N4 1.498(3) . ?
C7 C8 1.511(3) . ?
C7 C10 1.520(3) . ?
C7 C9 1.528(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.498(3) . ?
C11 C12 1.517(3) . ?
C11 C14 1.519(3) . ?
C11 C13 1.530(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Co1 C1 1.9712(19) 3_655 ?
Co1 C4 2.002(2) 3_655 ?
N3 B1 1.545(3) 3_655 ?

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
N3 B1 N1 105.43(19) 3_655 . ?
N3 B1 H1A 110.7 3_655 . ?
N1 B1 H1A 110.7 . . ?
N3 B1 H1B 110.7 3_655 . ?
N1 B1 H1B 110.7 . . ?
H1A B1 H1B 108.8 . . ?
N1 C1 N2 105.38(17) . . ?
N1 C1 Co1 112.60(14) . . ?
N2 C1 Co1 141.95(16) . . ?
C3 C2 N1 107.8(2) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 107.64(19) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
N3 C4 N4 104.70(17) . . ?
N3 C4 Co1 112.00(15) . . ?
N4 C4 Co1 142.96(16) . . ?
C6 C5 N3 107.9(2) . . ?
C6 C5 H5 126.0 . . ?
N3 C5 H5 126.0 . . ?
C5 C6 N4 107.4(2) . . ?
C5 C6 H6 126.3 . . ?
N4 C6 H6 126.3 . . ?
N4 C7 C8 108.24(18) . . ?
N4 C7 C10 109.97(19) . . ?
C8 C7 C10 111.0(2) . . ?
N4 C7 C9 109.97(19) . . ?
C8 C7 C9 108.3(2) . . ?
C10 C7 C9 109.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 108.19(19) . . ?
N2 C11 C14 109.8(2) . . ?
C12 C11 C14 110.7(2) . . ?
N2 C11 C13 110.2(2) . . ?
C12 C11 C13 109.2(2) . . ?
C14 C11 C13 108.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 Co1 C1 180.00(9) 3_655 . ?
C1 Co1 C4 85.54(8) 3_655 . ?
C1 Co1 C4 94.46(8) . . ?
C1 Co1 C4 94.46(8) 3_655 3_655 ?
C1 Co1 C4 85.54(8) . 3_655 ?
C4 Co1 C4 180.00(15) . 3_655 ?
C1 N1 C2 110.18(18) . . ?
C1 N1 B1 121.35(17) . . ?
C2 N1 B1 127.34(19) . . ?
C1 N2 C3 109.01(19) . . ?
C1 N2 C11 126.73(18) . . ?
C3 N2 C11 123.84(19) . . ?
C4 N3 C5 110.53(18) . . ?
C4 N3 B1 122.28(18) . 3_655 ?
C5 N3 B1 127.18(19) . 3_655 ?
C4 N4 C6 109.44(18) . . ?
C4 N4 C7 129.01(18) . . ?
C6 N4 C7 121.55(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
N1 C2 C3 N2 0.2(3) . . . . ?
N3 C5 C6 N4 0.1(3) . . . . ?
N1 C1 Co1 C1 50(100) . . . 3_655 ?
N2 C1 Co1 C1 -134(100) . . . 3_655 ?
N1 C1 Co1 C4 -118.51(16) . . . . ?
N2 C1 Co1 C4 57.6(3) . . . . ?
N1 C1 Co1 C4 61.49(16) . . . 3_655 ?
N2 C1 Co1 C4 -122.4(3) . . . 3_655 ?
N3 C4 Co1 C1 57.61(15) . . . 3_655 ?
N4 C4 Co1 C1 -130.6(3) . . . 3_655 ?
N3 C4 Co1 C1 -122.39(15) . . . . ?
N4 C4 Co1 C1 49.4(3) . . . . ?
N3 C4 Co1 C4 -143(100) . . . 3_655 ?
N4 C4 Co1 C4 29(100) . . . 3_655 ?
N2 C1 N1 C2 -1.7(2) . . . . ?
Co1 C1 N1 C2 175.78(15) . . . . ?
N2 C1 N1 B1 167.00(19) . . . . ?
Co1 C1 N1 B1 -15.5(3) . . . . ?
C3 C2 N1 C1 0.9(3) . . . . ?
C3 C2 N1 B1 -166.9(2) . . . . ?
N3 B1 N1 C1 -47.5(3) 3_655 . . . ?
N3 B1 N1 C2 119.2(2) 3_655 . . . ?
N1 C1 N2 C3 1.8(2) . . . . ?
Co1 C1 N2 C3 -174.4(2) . . . . ?
N1 C1 N2 C11 -170.93(19) . . . . ?
Co1 C1 N2 C11 12.8(4) . . . . ?
C2 C3 N2 C1 -1.3(3) . . . . ?
C2 C3 N2 C11 171.7(2) . . . . ?
C12 C11 N2 C1 51.0(3) . . . . ?
C14 C11 N2 C1 -70.0(3) . . . . ?
C13 C11 N2 C1 170.3(2) . . . . ?
C12 C11 N2 C3 -120.8(2) . . . . ?
C14 C11 N2 C3 118.3(2) . . . . ?
C13 C11 N2 C3 -1.4(3) . . . . ?
N4 C4 N3 C5 -2.1(2) . . . . ?
Co1 C4 N3 C5 172.79(15) . . . . ?
N4 C4 N3 B1 176.84(19) . . . 3_655 ?
Co1 C4 N3 B1 -8.2(3) . . . 3_655 ?
C6 C5 N3 C4 1.3(3) . . . . ?
C6 C5 N3 B1 -177.6(2) . . . 3_655 ?
N3 C4 N4 C6 2.2(2) . . . . ?
Co1 C4 N4 C6 -170.0(2) . . . . ?
N3 C4 N4 C7 -177.09(19) . . . . ?
Co1 C4 N4 C7 10.8(4) . . . . ?
C5 C6 N4 C4 -1.4(3) . . . . ?
C5 C6 N4 C7 177.89(19) . . . . ?
C8 C7 N4 C4 35.3(3) . . . . ?
C10 C7 N4 C4 -86.1(3) . . . . ?
C9 C7 N4 C4 153.5(2) . . . . ?
C8 C7 N4 C6 -143.9(2) . . . . ?
C10 C7 N4 C6 94.7(2) . . . . ?
C9 C7 N4 C6 -25.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 1014795'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 B2 Co N8'
_chemical_formula_sum            'C28 H48 B2 Co N8'
_chemical_formula_weight         577.29

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'
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   'Cc   '
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   30.413(2)
_cell_length_b                   17.3135(12)
_cell_length_c                   19.9580(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3900(10)
_cell_angle_gamma                90.00
_cell_volume                     9645.4(12)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4807
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.44

_exptl_crystal_description       sheet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3708
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43484
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.50
_reflns_number_total             17848
_reflns_number_gt                11291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/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   -0.022(13)
_refine_ls_number_reflns         17848
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     1358
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.063
_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
C4C C 1.0387(7) 0.6606(18) 0.4596(10) 0.068(4) Uani 0.44(3) 1 d PDU A 23
C5C C 0.9864(5) 0.6703(10) 0.4124(13) 0.064(5) Uani 0.44(3) 1 d PDU A 23
H5C1 H 0.9798 0.6498 0.3647 0.097 Uiso 0.44(3) 1 calc PR A 23
H5C2 H 0.9783 0.7242 0.4085 0.097 Uiso 0.44(3) 1 calc PR A 23
H5C3 H 0.9676 0.6431 0.4338 0.097 Uiso 0.44(3) 1 calc PR A 23
C6C C 1.0498(11) 0.6967(10) 0.5343(8) 0.094(6) Uani 0.44(3) 1 d PDU A 23
H6C1 H 1.0832 0.6899 0.5646 0.141 Uiso 0.44(3) 1 calc PR A 23
H6C2 H 1.0308 0.6721 0.5568 0.141 Uiso 0.44(3) 1 calc PR A 23
H6C3 H 1.0425 0.7509 0.5286 0.141 Uiso 0.44(3) 1 calc PR A 23
C7C C 1.0680(8) 0.7019(10) 0.4231(16) 0.089(5) Uani 0.44(3) 1 d PDU A 23
H7C1 H 1.1015 0.6977 0.4537 0.133 Uiso 0.44(3) 1 calc PR A 23
H7C2 H 1.0590 0.7554 0.4162 0.133 Uiso 0.44(3) 1 calc PR A 23
H7C3 H 1.0618 0.6785 0.3767 0.133 Uiso 0.44(3) 1 calc PR A 23
C4D C 1.0367(6) 0.6605(14) 0.4607(9) 0.066(3) Uani 0.56(3) 1 d PDU A 24
C5D C 0.9930(6) 0.6714(9) 0.3911(10) 0.079(5) Uani 0.56(3) 1 d PDU A 24
H5D1 H 1.0005 0.6582 0.3502 0.119 Uiso 0.56(3) 1 calc PR A 24
H5D2 H 0.9828 0.7243 0.3871 0.119 Uiso 0.56(3) 1 calc PR A 24
H5D3 H 0.9677 0.6386 0.3918 0.119 Uiso 0.56(3) 1 calc PR A 24
C6D C 1.0256(9) 0.6834(9) 0.5257(9) 0.097(5) Uani 0.56(3) 1 d PDU A 24
H6D1 H 1.0536 0.6758 0.5699 0.146 Uiso 0.56(3) 1 calc PR A 24
H6D2 H 0.9999 0.6521 0.5269 0.146 Uiso 0.56(3) 1 calc PR A 24
H6D3 H 1.0164 0.7368 0.5215 0.146 Uiso 0.56(3) 1 calc PR A 24
C7D C 1.0770(6) 0.7108(8) 0.4571(14) 0.096(5) Uani 0.56(3) 1 d PDU A 24
H7D1 H 1.1049 0.7055 0.5017 0.144 Uiso 0.56(3) 1 calc PR A 24
H7D2 H 1.0670 0.7639 0.4506 0.144 Uiso 0.56(3) 1 calc PR A 24
H7D3 H 1.0844 0.6947 0.4168 0.144 Uiso 0.56(3) 1 calc PR A 24
C4G C 0.7120(6) 0.8494(11) 0.2637(13) 0.074(3) Uani 0.52(3) 1 d PDU B 21
C5G C 0.7343(9) 0.8993(11) 0.2234(10) 0.097(5) Uani 0.52(3) 1 d PDU B 21
H5G1 H 0.7157 0.9455 0.2067 0.146 Uiso 0.52(3) 1 calc PR B 21
H5G2 H 0.7350 0.8714 0.1823 0.146 Uiso 0.52(3) 1 calc PR B 21
H5G3 H 0.7664 0.9128 0.2557 0.146 Uiso 0.52(3) 1 calc PR B 21
C6G C 0.7414(8) 0.7760(10) 0.2893(10) 0.105(6) Uani 0.52(3) 1 d PDU B 21
H6G1 H 0.7274 0.7441 0.3149 0.158 Uiso 0.52(3) 1 calc PR B 21
H6G2 H 0.7736 0.7892 0.3213 0.158 Uiso 0.52(3) 1 calc PR B 21
H6G3 H 0.7418 0.7484 0.2478 0.158 Uiso 0.52(3) 1 calc PR B 21
C7G C 0.6611(5) 0.8291(14) 0.2110(10) 0.116(6) Uani 0.52(3) 1 d PDU B 21
H7G1 H 0.6464 0.7969 0.2354 0.174 Uiso 0.52(3) 1 calc PR B 21
H7G2 H 0.6622 0.8020 0.1697 0.174 Uiso 0.52(3) 1 calc PR B 21
H7G3 H 0.6428 0.8757 0.1947 0.174 Uiso 0.52(3) 1 calc PR B 21
C4H C 0.7098(6) 0.8540(12) 0.2609(14) 0.074(4) Uani 0.48(3) 1 d PDU B 22
C5H C 0.7087(10) 0.9165(10) 0.2053(8) 0.091(5) Uani 0.48(3) 1 d PDU B 22
H5H1 H 0.6812 0.9489 0.1951 0.137 Uiso 0.48(3) 1 calc PR B 22
H5H2 H 0.7069 0.8923 0.1610 0.137 Uiso 0.48(3) 1 calc PR B 22
H5H3 H 0.7372 0.9471 0.2252 0.137 Uiso 0.48(3) 1 calc PR B 22
C6H C 0.7533(5) 0.8053(14) 0.2749(12) 0.100(6) Uani 0.48(3) 1 d PDU B 22
H6H1 H 0.7549 0.7650 0.3089 0.149 Uiso 0.48(3) 1 calc PR B 22
H6H2 H 0.7815 0.8369 0.2949 0.149 Uiso 0.48(3) 1 calc PR B 22
H6H3 H 0.7514 0.7827 0.2299 0.149 Uiso 0.48(3) 1 calc PR B 22
C7H C 0.6649(6) 0.8041(11) 0.2254(10) 0.093(5) Uani 0.48(3) 1 d PDU B 22
H7H1 H 0.6369 0.8356 0.2143 0.139 Uiso 0.48(3) 1 calc PR B 22
H7H2 H 0.6650 0.7637 0.2584 0.139 Uiso 0.48(3) 1 calc PR B 22
H7H3 H 0.6646 0.7818 0.1812 0.139 Uiso 0.48(3) 1 calc PR B 22
B1C B 1.0377(12) 0.3635(15) 0.4821(18) 0.094(7) Uani 0.44(3) 1 d PU A 17
H1C1 H 1.0651 0.3295 0.5040 0.113 Uiso 0.44(3) 1 calc PR A 17
H1C2 H 1.0207 0.3656 0.5141 0.113 Uiso 0.44(3) 1 calc PR A 17
B1D B 1.0581(8) 0.3685(11) 0.4586(15) 0.091(6) Uani 0.56(3) 1 d PU A 18
H1D1 H 1.0706 0.3417 0.5051 0.109 Uiso 0.56(3) 1 calc PR A 18
H1D2 H 1.0798 0.3592 0.4346 0.109 Uiso 0.56(3) 1 calc PR A 18
C4E C 0.8618(6) 0.8436(9) 0.4878(13) 0.072(3) Uani 0.531(15) 1 d PDU C 1
C5E C 0.8937(6) 0.7734(7) 0.5186(8) 0.101(5) Uani 0.531(15) 1 d PDU C 1
H5EA H 0.8801 0.7293 0.4883 0.151 Uiso 0.531(15) 1 calc PR C 1
H5EB H 0.8961 0.7633 0.5672 0.151 Uiso 0.531(15) 1 calc PR C 1
H5EC H 0.9250 0.7834 0.5196 0.151 Uiso 0.531(15) 1 calc PR C 1
C6E C 0.8125(4) 0.8276(12) 0.4836(8) 0.110(5) Uani 0.531(15) 1 d PDU C 1
H6EA H 0.7925 0.8720 0.4640 0.165 Uiso 0.531(15) 1 calc PR C 1
H6EB H 0.8139 0.8167 0.5315 0.165 Uiso 0.531(15) 1 calc PR C 1
H6EC H 0.7993 0.7840 0.4524 0.165 Uiso 0.531(15) 1 calc PR C 1
C7E C 0.8836(6) 0.9108(7) 0.5394(6) 0.086(4) Uani 0.531(15) 1 d PDU C 1
H7EA H 0.8642 0.9560 0.5214 0.128 Uiso 0.531(15) 1 calc PR C 1
H7EB H 0.9154 0.9206 0.5422 0.128 Uiso 0.531(15) 1 calc PR C 1
H7EC H 0.8850 0.8982 0.5870 0.128 Uiso 0.531(15) 1 calc PR C 1
C4F C 0.8604(6) 0.8381(11) 0.4845(15) 0.074(4) Uani 0.469(15) 1 d PDU C 2
C5F C 0.9091(5) 0.8051(12) 0.5332(9) 0.103(5) Uani 0.469(15) 1 d PDU C 2
H5FA H 0.9335 0.8433 0.5405 0.154 Uiso 0.469(15) 1 calc PR C 2
H5FB H 0.9158 0.7604 0.5103 0.154 Uiso 0.469(15) 1 calc PR C 2
H5FC H 0.9088 0.7907 0.5795 0.154 Uiso 0.469(15) 1 calc PR C 2
C6F C 0.8221(6) 0.7765(10) 0.4710(8) 0.096(5) Uani 0.469(15) 1 d PDU C 2
H6FA H 0.7913 0.7979 0.4421 0.144 Uiso 0.469(15) 1 calc PR C 2
H6FB H 0.8225 0.7590 0.5168 0.144 Uiso 0.469(15) 1 calc PR C 2
H6FC H 0.8285 0.7338 0.4454 0.144 Uiso 0.469(15) 1 calc PR C 2
C7F C 0.8499(8) 0.9050(8) 0.5227(8) 0.088(4) Uani 0.469(15) 1 d PDU C 2
H7FA H 0.8194 0.9267 0.4924 0.131 Uiso 0.469(15) 1 calc PR C 2
H7FB H 0.8744 0.9434 0.5322 0.131 Uiso 0.469(15) 1 calc PR C 2
H7FC H 0.8491 0.8879 0.5679 0.131 Uiso 0.469(15) 1 calc PR C 2
C11G C 0.8891(7) 1.1507(9) 0.4889(9) 0.073(3) Uani 0.518(8) 1 d PDU D 3
C12G C 0.9207(4) 1.0869(7) 0.4824(9) 0.104(4) Uani 0.518(8) 1 d PDU D 3
H12A H 0.9362 1.0620 0.5289 0.156 Uiso 0.518(8) 1 calc PR D 3
H12B H 0.9445 1.1081 0.4672 0.156 Uiso 0.518(8) 1 calc PR D 3
H12C H 0.9016 1.0499 0.4470 0.156 Uiso 0.518(8) 1 calc PR D 3
C13G C 0.9182(4) 1.2104(6) 0.5438(7) 0.086(4) Uani 0.518(8) 1 d PDU D 3
H13A H 0.9340 1.1865 0.5907 0.129 Uiso 0.518(8) 1 calc PR D 3
H13B H 0.8974 1.2505 0.5472 0.129 Uiso 0.518(8) 1 calc PR D 3
H13C H 0.9417 1.2323 0.5284 0.129 Uiso 0.518(8) 1 calc PR D 3
C14G C 0.8652(4) 1.1926(8) 0.4143(6) 0.097(4) Uani 0.518(8) 1 d PDU D 3
H14A H 0.8468 1.1562 0.3777 0.145 Uiso 0.518(8) 1 calc PR D 3
H14B H 0.8896 1.2148 0.4011 0.145 Uiso 0.518(8) 1 calc PR D 3
H14C H 0.8446 1.2327 0.4182 0.145 Uiso 0.518(8) 1 calc PR D 3
C11H C 0.8949(8) 1.1418(10) 0.4973(9) 0.075(4) Uani 0.482(8) 1 d PDU D 4
C12H C 0.8977(4) 1.1033(7) 0.4308(7) 0.067(3) Uani 0.482(8) 1 d PDU D 4
H12D H 0.8691 1.1144 0.3886 0.100 Uiso 0.482(8) 1 calc PR D 4
H12E H 0.9008 1.0485 0.4383 0.100 Uiso 0.482(8) 1 calc PR D 4
H12F H 0.9250 1.1227 0.4234 0.100 Uiso 0.482(8) 1 calc PR D 4
C13H C 0.8913(5) 1.2291(6) 0.4843(9) 0.103(4) Uani 0.482(8) 1 d PDU D 4
H13D H 0.8629 1.2407 0.4420 0.154 Uiso 0.482(8) 1 calc PR D 4
H13E H 0.9190 1.2467 0.4767 0.154 Uiso 0.482(8) 1 calc PR D 4
H13F H 0.8899 1.2547 0.5261 0.154 Uiso 0.482(8) 1 calc PR D 4
C14H C 0.9403(4) 1.1214(10) 0.5639(7) 0.115(5) Uani 0.482(8) 1 d PDU D 4
H14D H 0.9416 1.0666 0.5716 0.172 Uiso 0.482(8) 1 calc PR D 4
H14E H 0.9399 1.1472 0.6062 0.172 Uiso 0.482(8) 1 calc PR D 4
H14F H 0.9679 1.1376 0.5557 0.172 Uiso 0.482(8) 1 calc PR D 4
C11E C 0.7186(6) 1.1636(9) 0.2347(7) 0.073(3) Uani 0.630(7) 1 d PDU E 5
C12E C 0.7356(4) 1.2469(5) 0.2436(7) 0.104(4) Uani 0.630(7) 1 d PDU E 5
H12G H 0.7662 1.2506 0.2841 0.156 Uiso 0.630(7) 1 calc PR E 5
H12H H 0.7128 1.2790 0.2526 0.156 Uiso 0.630(7) 1 calc PR E 5
H12I H 0.7387 1.2637 0.1999 0.156 Uiso 0.630(7) 1 calc PR E 5
C13E C 0.7117(4) 1.1394(6) 0.3036(5) 0.086(3) Uani 0.630(7) 1 d PDU E 5
H13G H 0.7418 1.1416 0.3448 0.130 Uiso 0.630(7) 1 calc PR E 5
H13H H 0.6994 1.0877 0.2979 0.130 Uiso 0.630(7) 1 calc PR E 5
H13I H 0.6894 1.1738 0.3114 0.130 Uiso 0.630(7) 1 calc PR E 5
C14E C 0.6696(3) 1.1578(7) 0.1701(6) 0.110(4) Uani 0.630(7) 1 d PDU E 5
H14G H 0.6587 1.1051 0.1644 0.164 Uiso 0.630(7) 1 calc PR E 5
H14H H 0.6726 1.1746 0.1262 0.164 Uiso 0.630(7) 1 calc PR E 5
H14I H 0.6468 1.1899 0.1792 0.164 Uiso 0.630(7) 1 calc PR E 5
C11F C 0.7225(10) 1.1627(15) 0.2318(11) 0.081(4) Uani 0.370(7) 1 d PDU E 6
C12F C 0.6828(5) 1.1118(9) 0.2366(11) 0.098(5) Uani 0.370(7) 1 d PDU E 6
H12J H 0.6962 1.0771 0.2772 0.146 Uiso 0.370(7) 1 calc PR E 6
H12K H 0.6682 1.0827 0.1923 0.146 Uiso 0.370(7) 1 calc PR E 6
H12L H 0.6591 1.1438 0.2434 0.146 Uiso 0.370(7) 1 calc PR E 6
C13F C 0.7026(6) 1.2185(9) 0.1673(9) 0.104(5) Uani 0.370(7) 1 d PDU E 6
H13J H 0.6858 1.1899 0.1233 0.156 Uiso 0.370(7) 1 calc PR E 6
H13K H 0.7286 1.2464 0.1628 0.156 Uiso 0.370(7) 1 calc PR E 6
H13L H 0.6810 1.2541 0.1753 0.156 Uiso 0.370(7) 1 calc PR E 6
C14F C 0.7484(6) 1.2070(9) 0.3025(8) 0.084(4) Uani 0.370(7) 1 d PDU E 6
H14J H 0.7607 1.1713 0.3424 0.127 Uiso 0.370(7) 1 calc PR E 6
H14K H 0.7265 1.2419 0.3105 0.127 Uiso 0.370(7) 1 calc PR E 6
H14L H 0.7744 1.2357 0.2990 0.127 Uiso 0.370(7) 1 calc PR E 6
C4A C 0.8996(4) 0.4900(7) 0.4752(8) 0.069(3) Uani 0.692(9) 1 d PDU F 7
C5A C 0.9403(4) 0.4336(5) 0.4868(5) 0.077(3) Uani 0.692(9) 1 d PDU F 7
H5AA H 0.9472 0.4054 0.5313 0.116 Uiso 0.692(9) 1 calc PR F 7
H5AB H 0.9683 0.4616 0.4900 0.116 Uiso 0.692(9) 1 calc PR F 7
H5AC H 0.9311 0.3982 0.4465 0.116 Uiso 0.692(9) 1 calc PR F 7
C6A C 0.9146(5) 0.5470(7) 0.5378(5) 0.113(4) Uani 0.692(9) 1 d PDU F 7
H6AA H 0.8890 0.5830 0.5302 0.169 Uiso 0.692(9) 1 calc PR F 7
H6AB H 0.9425 0.5746 0.5400 0.169 Uiso 0.692(9) 1 calc PR F 7
H6AC H 0.9217 0.5198 0.5828 0.169 Uiso 0.692(9) 1 calc PR F 7
C7A C 0.8560(3) 0.4439(7) 0.4694(6) 0.104(4) Uani 0.692(9) 1 d PDU F 7
H7AA H 0.8298 0.4784 0.4622 0.156 Uiso 0.692(9) 1 calc PR F 7
H7AB H 0.8632 0.4150 0.5136 0.156 Uiso 0.692(9) 1 calc PR F 7
H7AC H 0.8474 0.4090 0.4288 0.156 Uiso 0.692(9) 1 calc PR F 7
C4B C 0.8954(8) 0.5032(14) 0.4768(19) 0.075(4) Uani 0.308(9) 1 d PDU F 8
C5B C 0.9030(10) 0.4176(9) 0.4728(10) 0.095(5) Uani 0.308(9) 1 d PDU F 8
H5BA H 0.8749 0.3950 0.4361 0.143 Uiso 0.308(9) 1 calc PR F 8
H5BB H 0.9088 0.3944 0.5192 0.143 Uiso 0.308(9) 1 calc PR F 8
H5BC H 0.9300 0.4089 0.4604 0.143 Uiso 0.308(9) 1 calc PR F 8
C6B C 0.9395(7) 0.5411(13) 0.5362(8) 0.085(6) Uani 0.308(9) 1 d PDU F 8
H6BA H 0.9672 0.5320 0.5258 0.127 Uiso 0.308(9) 1 calc PR F 8
H6BB H 0.9444 0.5193 0.5829 0.127 Uiso 0.308(9) 1 calc PR F 8
H6BC H 0.9342 0.5957 0.5371 0.127 Uiso 0.308(9) 1 calc PR F 8
C7B C 0.8521(7) 0.5182(14) 0.4962(10) 0.104(7) Uani 0.308(9) 1 d PDU F 8
H7BA H 0.8506 0.4860 0.5344 0.156 Uiso 0.308(9) 1 d PR F 8
H7BB H 0.8256 0.5127 0.4500 0.156 Uiso 0.308(9) 1 d PR F 8
H7BC H 0.8542 0.5725 0.5065 0.156 Uiso 0.308(9) 1 d PR F 8
C11A C 1.0470(3) 0.5192(5) 0.2490(5) 0.077(2) Uani 0.857(13) 1 d PDU G 9
C12A C 1.0436(3) 0.4348(5) 0.2694(7) 0.102(3) Uani 0.857(13) 1 d PDU G 9
H12M H 1.0184 0.4094 0.2298 0.152 Uiso 0.857(13) 1 calc PR G 9
H12N H 1.0367 0.4327 0.3123 0.152 Uiso 0.857(13) 1 calc PR G 9
H12O H 1.0735 0.4092 0.2787 0.152 Uiso 0.857(13) 1 calc PR G 9
C13A C 1.0877(3) 0.5584(6) 0.3120(5) 0.094(3) Uani 0.857(13) 1 d PDU G 9
H13M H 1.0893 0.6119 0.3007 0.141 Uiso 0.857(13) 1 calc PR G 9
H13N H 1.1175 0.5337 0.3191 0.141 Uiso 0.857(13) 1 calc PR G 9
H13O H 1.0820 0.5541 0.3559 0.141 Uiso 0.857(13) 1 calc PR G 9
C14A C 1.0571(3) 0.5221(8) 0.1810(5) 0.120(4) Uani 0.857(13) 1 d PDU G 9
H14M H 1.0595 0.5750 0.1684 0.179 Uiso 0.857(13) 1 calc PR G 9
H14N H 1.0315 0.4973 0.1417 0.179 Uiso 0.857(13) 1 calc PR G 9
H14O H 1.0867 0.4960 0.1898 0.179 Uiso 0.857(13) 1 calc PR G 9
C11B C 1.0421(14) 0.495(2) 0.2556(19) 0.086(6) Uani 0.143(13) 1 d PDU G 10
C12B C 1.0512(13) 0.434(2) 0.315(3) 0.090(9) Uani 0.143(13) 1 d PDU G 10
H12P H 1.0798 0.4060 0.3211 0.134 Uiso 0.143(13) 1 calc PR G 10
H12Q H 1.0246 0.3993 0.3005 0.134 Uiso 0.143(13) 1 calc PR G 10
H12R H 1.0552 0.4589 0.3598 0.134 Uiso 0.143(13) 1 calc PR G 10
C13B C 1.0835(7) 0.553(2) 0.280(3) 0.098(9) Uani 0.143(13) 1 d PDU G 10
H13P H 1.1133 0.5249 0.2955 0.147 Uiso 0.143(13) 1 calc PR G 10
H13Q H 1.0829 0.5827 0.3201 0.147 Uiso 0.143(13) 1 calc PR G 10
H13R H 1.0805 0.5861 0.2403 0.147 Uiso 0.143(13) 1 calc PR G 10
C14B C 1.0384(13) 0.457(3) 0.185(2) 0.103(7) Uani 0.143(13) 1 d PDU G 10
H14P H 1.0648 0.4219 0.1951 0.154 Uiso 0.143(13) 1 calc PR G 10
H14Q H 1.0391 0.4954 0.1511 0.154 Uiso 0.143(13) 1 calc PR G 10
H14R H 1.0089 0.4283 0.1644 0.154 Uiso 0.143(13) 1 calc PR G 10
C4K C 0.5498(10) 0.4635(15) 0.4451(18) 0.063(4) Uani 0.26(2) 1 d PDU H 11
C5K C 0.5075(11) 0.4614(19) 0.4673(16) 0.077(7) Uani 0.26(2) 1 d PDU H 11
H5KA H 0.4796 0.4809 0.4281 0.116 Uiso 0.26(2) 1 calc PR H 11
H5KB H 0.5144 0.4927 0.5099 0.116 Uiso 0.26(2) 1 calc PR H 11
H5KC H 0.5019 0.4091 0.4778 0.116 Uiso 0.26(2) 1 calc PR H 11
C6K C 0.5925(10) 0.4241(17) 0.5060(10) 0.067(6) Uani 0.26(2) 1 d PDU H 11
H6KA H 0.6212 0.4337 0.4984 0.100 Uiso 0.26(2) 1 calc PR H 11
H6KB H 0.5869 0.3694 0.5049 0.100 Uiso 0.26(2) 1 calc PR H 11
H6KC H 0.5959 0.4444 0.5525 0.100 Uiso 0.26(2) 1 calc PR H 11
C7K C 0.5640(15) 0.5480(10) 0.4435(14) 0.079(6) Uani 0.26(2) 1 d PDU H 11
H7KA H 0.5377 0.5757 0.4083 0.118 Uiso 0.26(2) 1 calc PR H 11
H7KB H 0.5911 0.5507 0.4303 0.118 Uiso 0.26(2) 1 calc PR H 11
H7KC H 0.5723 0.5705 0.4909 0.118 Uiso 0.26(2) 1 calc PR H 11
C4L C 0.5437(4) 0.4661(6) 0.4427(7) 0.057(2) Uani 0.74(2) 1 d PDU H 12
C5L C 0.5083(4) 0.4338(7) 0.4718(6) 0.073(3) Uani 0.74(2) 1 d PDU H 12
H5LA H 0.4764 0.4371 0.4346 0.110 Uiso 0.74(2) 1 calc PR H 12
H5LB H 0.5101 0.4631 0.5137 0.110 Uiso 0.74(2) 1 calc PR H 12
H5LC H 0.5159 0.3808 0.4856 0.110 Uiso 0.74(2) 1 calc PR H 12
C6L C 0.5942(4) 0.4555(9) 0.4997(6) 0.083(3) Uani 0.74(2) 1 d PDU H 12
H6LA H 0.6165 0.4793 0.4830 0.124 Uiso 0.74(2) 1 calc PR H 12
H6LB H 0.6012 0.4014 0.5076 0.124 Uiso 0.74(2) 1 calc PR H 12
H6LC H 0.5968 0.4792 0.5446 0.124 Uiso 0.74(2) 1 calc PR H 12
C7L C 0.5335(6) 0.5513(4) 0.4268(6) 0.077(3) Uani 0.74(2) 1 d PDU H 12
H7LA H 0.5010 0.5579 0.3925 0.116 Uiso 0.74(2) 1 calc PR H 12
H7LB H 0.5549 0.5718 0.4066 0.116 Uiso 0.74(2) 1 calc PR H 12
H7LC H 0.5381 0.5780 0.4712 0.116 Uiso 0.74(2) 1 calc PR H 12
C11I C 0.5455(7) 0.6173(9) 0.2302(12) 0.071(3) Uani 0.576(11) 1 d PDU I 13
C12I C 0.5538(4) 0.5431(7) 0.1965(6) 0.093(4) Uani 0.576(11) 1 d PDU I 13
H12S H 0.5830 0.5474 0.1889 0.139 Uiso 0.576(11) 1 calc PR I 13
H12T H 0.5275 0.5344 0.1506 0.139 Uiso 0.576(11) 1 calc PR I 13
H12U H 0.5563 0.5007 0.2288 0.139 Uiso 0.576(11) 1 calc PR I 13
C13I C 0.4977(4) 0.6058(9) 0.2372(8) 0.108(4) Uani 0.576(11) 1 d PDU I 13
H13S H 0.4901 0.6513 0.2579 0.162 Uiso 0.576(11) 1 calc PR I 13
H13T H 0.5000 0.5623 0.2683 0.162 Uiso 0.576(11) 1 calc PR I 13
H13U H 0.4730 0.5965 0.1898 0.162 Uiso 0.576(11) 1 calc PR I 13
C14I C 0.5410(6) 0.6830(8) 0.1786(7) 0.127(5) Uani 0.576(11) 1 d PDU I 13
H14S H 0.5711 0.6907 0.1746 0.191 Uiso 0.576(11) 1 calc PR I 13
H14T H 0.5322 0.7292 0.1968 0.191 Uiso 0.576(11) 1 calc PR I 13
H14U H 0.5168 0.6709 0.1314 0.191 Uiso 0.576(11) 1 calc PR I 13
C11J C 0.5471(9) 0.6261(11) 0.2305(17) 0.074(4) Uani 0.424(11) 1 d PDU I 14
C12J C 0.5733(6) 0.6056(12) 0.1828(7) 0.099(5) Uani 0.424(11) 1 d PDU I 14
H12V H 0.5905 0.5580 0.1994 0.148 Uiso 0.424(11) 1 calc PR I 14
H12W H 0.5956 0.6460 0.1853 0.148 Uiso 0.424(11) 1 calc PR I 14
H12X H 0.5507 0.5997 0.1332 0.148 Uiso 0.424(11) 1 calc PR I 14
C13J C 0.5128(6) 0.5647(10) 0.2314(10) 0.114(6) Uani 0.424(11) 1 d PDU I 14
H13V H 0.5298 0.5172 0.2487 0.172 Uiso 0.424(11) 1 calc PR I 14
H13W H 0.4890 0.5574 0.1828 0.172 Uiso 0.424(11) 1 calc PR I 14
H13X H 0.4975 0.5801 0.2631 0.172 Uiso 0.424(11) 1 calc PR I 14
C14J C 0.5199(5) 0.7019(8) 0.2038(9) 0.088(5) Uani 0.424(11) 1 d PDU I 14
H14V H 0.5417 0.7412 0.2024 0.133 Uiso 0.424(11) 1 calc PR I 14
H14W H 0.5053 0.7174 0.2364 0.133 Uiso 0.424(11) 1 calc PR I 14
H14X H 0.4955 0.6947 0.1557 0.133 Uiso 0.424(11) 1 calc PR I 14
C11K C 0.7089(5) 0.4999(8) 0.2427(7) 0.066(2) Uani 0.677(8) 1 d PDU J 15
C12K C 0.7526(3) 0.4543(6) 0.2480(7) 0.094(3) Uani 0.677(8) 1 d PDU J 15
H12Y H 0.7585 0.4139 0.2835 0.140 Uiso 0.677(8) 1 calc PR J 15
H12Z H 0.7799 0.4880 0.2626 0.140 Uiso 0.677(8) 1 calc PR J 15
H13Y H 0.7472 0.4320 0.2014 0.140 Uiso 0.677(8) 1 calc PR J 15
C13K C 0.6990(4) 0.5640(5) 0.1842(6) 0.094(3) Uani 0.677(8) 1 d PDU J 15
H13Z H 0.6711 0.5928 0.1801 0.142 Uiso 0.677(8) 1 calc PR J 15
H14Y H 0.6938 0.5408 0.1379 0.142 Uiso 0.677(8) 1 calc PR J 15
H14Z H 0.7261 0.5981 0.1982 0.142 Uiso 0.677(8) 1 calc PR J 15
C14K C 0.7185(3) 0.5410(6) 0.3140(5) 0.090(3) Uani 0.677(8) 1 d PDU J 15
H15A H 0.7244 0.5035 0.3521 0.135 Uiso 0.677(8) 1 calc PR J 15
H15B H 0.6912 0.5717 0.3094 0.135 Uiso 0.677(8) 1 calc PR J 15
H15C H 0.7460 0.5737 0.3259 0.135 Uiso 0.677(8) 1 calc PR J 15
C11L C 0.7089(12) 0.4907(15) 0.2402(12) 0.074(4) Uani 0.323(8) 1 d PDU J 16
C12L C 0.6967(7) 0.5753(8) 0.2435(13) 0.102(5) Uani 0.323(8) 1 d PDU J 16
H15D H 0.6736 0.5912 0.1967 0.153 Uiso 0.323(8) 1 calc PR J 16
H15E H 0.7252 0.6059 0.2560 0.153 Uiso 0.323(8) 1 calc PR J 16
H15F H 0.6837 0.5822 0.2797 0.153 Uiso 0.323(8) 1 calc PR J 16
C13L C 0.7450(5) 0.4607(12) 0.3133(8) 0.086(5) Uani 0.323(8) 1 d PDU J 16
H15G H 0.7318 0.4658 0.3495 0.128 Uiso 0.323(8) 1 calc PR J 16
H15H H 0.7740 0.4901 0.3278 0.128 Uiso 0.323(8) 1 calc PR J 16
H15I H 0.7517 0.4073 0.3084 0.128 Uiso 0.323(8) 1 calc PR J 16
C14L C 0.7293(6) 0.4792(11) 0.1816(10) 0.088(5) Uani 0.323(8) 1 d PDU J 16
H15J H 0.7073 0.4996 0.1359 0.132 Uiso 0.323(8) 1 calc PR J 16
H15K H 0.7340 0.4250 0.1762 0.132 Uiso 0.323(8) 1 calc PR J 16
H15L H 0.7594 0.5056 0.1961 0.132 Uiso 0.323(8) 1 calc PR J 16
B1A B 0.8799(3) 0.5920(5) 0.2245(4) 0.072(2) Uani 1 1 d . . .
H1A1 H 0.8628 0.5488 0.1945 0.086 Uiso 1 1 calc R . .
H1A2 H 0.8634 0.6390 0.2017 0.086 Uiso 1 1 calc R . .
B1E B 0.8630(3) 0.9909(6) 0.2686(4) 0.081(2) Uani 1 1 d . C .
H1E1 H 0.8893 1.0249 0.2963 0.097 Uiso 1 1 calc R . .
H1E2 H 0.8698 0.9692 0.2289 0.097 Uiso 1 1 calc R . .
B1G B 0.7307(3) 1.0437(5) 0.4677(5) 0.077(2) Uani 1 1 d . B .
H1G1 H 0.7099 1.0852 0.4404 0.093 Uiso 1 1 calc R . .
H1G2 H 0.7224 1.0315 0.5086 0.093 Uiso 1 1 calc R . .
B1I B 0.6979(3) 0.6167(5) 0.4648(6) 0.098(3) Uani 1 1 d U I .
H1J1 H 0.7207 0.6402 0.4481 0.117 Uiso 1 1 calc R . .
H1J2 H 0.7006 0.6433 0.5090 0.117 Uiso 1 1 calc R . .
B1K B 0.5728(3) 0.3228(4) 0.2398(4) 0.0690(18) Uani 1 1 d . H .
H1K1 H 0.5471 0.3048 0.1955 0.083 Uiso 1 1 calc R . .
H1K2 H 0.5902 0.2780 0.2664 0.083 Uiso 1 1 calc R . .
C1A C 0.90430(18) 0.5339(3) 0.3551(3) 0.0536(13) Uani 1 1 d . F .
C2A C 0.8448(2) 0.6198(3) 0.3199(4) 0.0754(18) Uani 1 1 d . . .
H2AA H 0.8228 0.6566 0.2922 0.090 Uiso 1 1 calc R . .
C3A C 0.8490(2) 0.5928(4) 0.3845(5) 0.0840(19) Uani 1 1 d . F .
H3AA H 0.8308 0.6077 0.4103 0.101 Uiso 1 1 calc R . .
C8A C 0.96619(18) 0.5419(3) 0.2594(3) 0.0517(12) Uani 1 1 d . G .
C9A C 0.9441(3) 0.6425(4) 0.1837(4) 0.0817(19) Uani 1 1 d . . .
H9AA H 0.9260 0.6832 0.1560 0.098 Uiso 1 1 calc R . .
C10A C 0.9870(3) 0.6210(4) 0.1881(4) 0.086(2) Uani 1 1 d . G .
H10A H 1.0045 0.6443 0.1646 0.104 Uiso 1 1 calc R . .
C1C C 1.02663(17) 0.5127(3) 0.4384(3) 0.0526(12) Uani 1 1 d . A .
C2C C 1.0994(2) 0.4835(4) 0.5209(4) 0.087(2) Uani 1 1 d . A .
H2CA H 1.1259 0.4547 0.5500 0.104 Uiso 1 1 calc R . .
C3C C 1.0967(2) 0.5581(4) 0.5200(4) 0.089(2) Uani 1 1 d . A .
H3CA H 1.1206 0.5920 0.5484 0.107 Uiso 1 1 calc R . .
C8C C 0.9679(2) 0.3671(3) 0.3536(3) 0.0574(13) Uani 1 1 d . A .
C9C C 0.9985(2) 0.2550(3) 0.4040(4) 0.0711(17) Uani 1 1 d . A .
H9CA H 1.0187 0.2190 0.4362 0.085 Uiso 1 1 calc R . .
C10C C 0.9587(2) 0.2394(3) 0.3470(4) 0.0690(16) Uani 1 1 d . . .
H10B H 0.9461 0.1905 0.3313 0.083 Uiso 1 1 calc R . .
C11C C 0.8942(2) 0.3175(3) 0.2488(3) 0.0632(15) Uani 1 1 d . . .
C12C C 0.9051(3) 0.3603(4) 0.1910(4) 0.090(2) Uani 1 1 d . . .
H15M H 0.9172 0.4108 0.2086 0.134 Uiso 1 1 calc R . .
H15N H 0.8763 0.3650 0.1475 0.134 Uiso 1 1 calc R . .
H15O H 0.9286 0.3321 0.1801 0.134 Uiso 1 1 calc R . .
C13C C 0.8742(3) 0.2362(4) 0.2178(4) 0.093(2) Uani 1 1 d . . .
H15P H 0.8666 0.2082 0.2533 0.140 Uiso 1 1 calc R . .
H15Q H 0.8979 0.2083 0.2071 0.140 Uiso 1 1 calc R . .
H15R H 0.8458 0.2421 0.1740 0.140 Uiso 1 1 calc R . .
C14C C 0.8578(2) 0.3594(4) 0.2683(4) 0.095(2) Uani 1 1 d . . .
H15S H 0.8699 0.4096 0.2870 0.143 Uiso 1 1 calc R . .
H15T H 0.8516 0.3306 0.3047 0.143 Uiso 1 1 calc R . .
H15U H 0.8287 0.3648 0.2255 0.143 Uiso 1 1 calc R . .
C1E C 0.84723(18) 0.9296(3) 0.3771(3) 0.0528(12) Uani 1 1 d . C .
C2E C 0.8793(2) 0.8534(4) 0.3188(4) 0.0763(18) Uani 1 1 d . C .
H2EA H 0.8897 0.8359 0.2836 0.092 Uiso 1 1 calc R . .
C3E C 0.8809(2) 0.8135(4) 0.3767(4) 0.081(2) Uani 1 1 d . C .
H3EA H 0.8926 0.7637 0.3898 0.097 Uiso 1 1 calc R . .
C8E C 0.78972(19) 1.0660(3) 0.2713(3) 0.0577(13) Uani 1 1 d . C .
C9E C 0.7995(3) 1.0670(5) 0.1664(4) 0.094(2) Uani 1 1 d . C .
H9EA H 0.8119 1.0561 0.1317 0.113 Uiso 1 1 calc R . .
C10E C 0.7619(3) 1.1139(4) 0.1572(4) 0.091(2) Uani 1 1 d . C .
H10C H 0.7436 1.1411 0.1152 0.109 Uiso 1 1 calc R . .
C1G C 0.73584(17) 0.9561(3) 0.3636(3) 0.0519(12) Uani 1 1 d . B .
C2G C 0.6881(2) 0.9152(4) 0.4165(5) 0.091(2) Uani 1 1 d . B .
H2GA H 0.6728 0.9125 0.4486 0.109 Uiso 1 1 calc R . .
C3G C 0.6822(2) 0.8665(4) 0.3623(5) 0.088(2) Uani 1 1 d . B .
H3GA H 0.6623 0.8234 0.3498 0.106 Uiso 1 1 calc R . .
C8G C 0.81201(18) 1.0793(3) 0.4615(3) 0.0506(12) Uani 1 1 d . B .
C9G C 0.8038(3) 1.1042(4) 0.5646(3) 0.0733(17) Uani 1 1 d . B .
H9GA H 0.7907 1.1062 0.5994 0.088 Uiso 1 1 calc R . .
C10G C 0.8463(2) 1.1324(3) 0.5729(3) 0.0709(16) Uani 1 1 d . B .
H10D H 0.8683 1.1569 0.6141 0.085 Uiso 1 1 calc R . .
C1I C 0.69295(16) 0.4654(3) 0.4497(3) 0.0482(11) Uani 1 1 d . . .
C2I C 0.7534(2) 0.5169(4) 0.5436(3) 0.0745(17) Uani 1 1 d . . .
H2IA H 0.7734 0.5535 0.5752 0.089 Uiso 1 1 calc R . .
C3I C 0.7601(2) 0.4412(4) 0.5490(3) 0.0746(17) Uani 1 1 d . . .
H3IA H 0.7852 0.4151 0.5850 0.090 Uiso 1 1 calc R . .
C4I C 0.7199(2) 0.3235(3) 0.4807(3) 0.0603(14) Uani 1 1 d . . .
C5I C 0.6756(2) 0.3021(3) 0.4151(4) 0.0793(19) Uani 1 1 d . . .
H5IA H 0.6770 0.3251 0.3722 0.119 Uiso 1 1 calc R . .
H5IB H 0.6478 0.3207 0.4214 0.119 Uiso 1 1 calc R . .
H5IC H 0.6737 0.2470 0.4097 0.119 Uiso 1 1 calc R . .
C6I C 0.7639(2) 0.2953(4) 0.4709(4) 0.089(2) Uani 1 1 d . . .
H6IA H 0.7656 0.3193 0.4286 0.134 Uiso 1 1 calc R . .
H6IB H 0.7623 0.2402 0.4647 0.134 Uiso 1 1 calc R . .
H6IC H 0.7920 0.3085 0.5133 0.134 Uiso 1 1 calc R . .
C7I C 0.7160(3) 0.2857(4) 0.5476(4) 0.103(2) Uani 1 1 d . . .
H7IA H 0.6875 0.3037 0.5524 0.154 Uiso 1 1 calc R . .
H7IB H 0.7435 0.2992 0.5906 0.154 Uiso 1 1 calc R . .
H7IC H 0.7144 0.2306 0.5417 0.154 Uiso 1 1 calc R . .
C8I C 0.62055(18) 0.5867(3) 0.3458(3) 0.0556(13) Uani 1 1 d . I .
C9I C 0.6256(3) 0.7008(3) 0.4028(4) 0.0806(19) Uani 1 1 d . I .
H9IA H 0.6364 0.7393 0.4381 0.097 Uiso 1 1 calc R . .
C10I C 0.5873(3) 0.7047(4) 0.3412(4) 0.083(2) Uani 1 1 d . I .
H10E H 0.5665 0.7464 0.3254 0.100 Uiso 1 1 calc R . .
C1K C 0.57218(16) 0.4138(3) 0.3455(3) 0.0466(11) Uani 1 1 d . H .
C2K C 0.5053(2) 0.3499(4) 0.2805(4) 0.0749(18) Uani 1 1 d . H .
H2KA H 0.4833 0.3193 0.2443 0.090 Uiso 1 1 calc R . .
C3K C 0.49764(19) 0.3852(4) 0.3349(4) 0.0737(17) Uani 1 1 d . H .
H3KA H 0.4698 0.3836 0.3435 0.088 Uiso 1 1 calc R . .
C8K C 0.64077(16) 0.4264(3) 0.2608(3) 0.0497(12) Uani 1 1 d . H .
C9K C 0.6123(2) 0.3638(4) 0.1542(3) 0.0685(16) Uani 1 1 d . H .
H9KA H 0.5933 0.3317 0.1163 0.082 Uiso 1 1 calc R . .
C10K C 0.6486(3) 0.4069(4) 0.1549(3) 0.0776(19) Uani 1 1 d . H .
H10F H 0.6600 0.4102 0.1181 0.093 Uiso 1 1 calc R . .
Co1 Co 0.96485(2) 0.48605(4) 0.35006(4) 0.04926(19) Uani 1 1 d . . .
Co2 Co 0.79654(2) 1.01475(4) 0.36808(3) 0.04678(18) Uani 1 1 d . . .
Co3 Co 0.63394(2) 0.46968(4) 0.35228(4) 0.04649(17) Uani 1 1 d . . .
N1A N 0.87861(14) 0.5841(2) 0.3014(2) 0.0518(10) Uani 1 1 d D . .
N2A N 0.88502(18) 0.5391(3) 0.4061(3) 0.0636(12) Uani 1 1 d . . .
N3A N 0.93094(15) 0.5941(2) 0.2272(2) 0.0538(10) Uani 1 1 d D . .
N4A N 1.00102(17) 0.5577(3) 0.2342(3) 0.0632(12) Uani 1 1 d . . .
N1C N 1.05247(15) 0.5781(2) 0.4699(2) 0.0585(11) Uani 1 1 d D . .
N2C N 1.05658(17) 0.4531(3) 0.4720(3) 0.0661(13) Uani 1 1 d . . .
N3C N 0.93917(15) 0.3085(2) 0.3150(2) 0.0514(10) Uani 1 1 d . . .
N4C N 1.00486(17) 0.3328(2) 0.4077(3) 0.0628(12) Uani 1 1 d . . .
N1E N 0.86136(15) 0.8620(2) 0.4138(3) 0.0576(12) Uani 1 1 d D . .
N2E N 0.85990(15) 0.9236(3) 0.3196(2) 0.0621(12) Uani 1 1 d . . .
N3E N 0.75591(19) 1.1135(3) 0.2213(2) 0.0706(14) Uani 1 1 d D . .
N4E N 0.81613(18) 1.0385(3) 0.2365(2) 0.0644(13) Uani 1 1 d . . .
N1G N 0.71050(15) 0.8914(2) 0.3284(3) 0.0642(12) Uani 1 1 d D . .
N2G N 0.72109(18) 0.9710(3) 0.4173(3) 0.0667(14) Uani 1 1 d . . .
N3G N 0.85137(17) 1.1180(3) 0.5084(2) 0.0578(11) Uani 1 1 d D . .
N4G N 0.78259(16) 1.0718(2) 0.4970(2) 0.0554(11) Uani 1 1 d . . .
N1I N 0.72295(14) 0.4086(3) 0.4914(2) 0.0521(11) Uani 1 1 d . . .
N2I N 0.71217(15) 0.5325(3) 0.4838(2) 0.0591(11) Uani 1 1 d U . .
N3I N 0.58348(16) 0.6352(3) 0.3039(3) 0.0616(12) Uani 1 1 d D . .
N4I N 0.64663(17) 0.6300(2) 0.4057(3) 0.0635(12) Uani 1 1 d U . .
N1K N 0.53927(14) 0.4242(2) 0.3755(2) 0.0502(10) Uani 1 1 d D . .
N2K N 0.55094(15) 0.3667(2) 0.2874(2) 0.0549(11) Uani 1 1 d . . .
N3K N 0.66637(16) 0.4461(3) 0.2209(3) 0.0621(12) Uani 1 1 d D . .
N4K N 0.60765(15) 0.3750(3) 0.2189(2) 0.0562(11) Uani 1 1 d . . .


_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
C4C N1C 1.48(3) . ?
C4C C5C 1.502(19) . ?
C4C C6C 1.526(19) . ?
C4C C7C 1.533(18) . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C7C H7C1 0.9600 . ?
C7C H7C2 0.9600 . ?
C7C H7C3 0.9600 . ?
C4D N1C 1.49(3) . ?
C4D C5D 1.505(16) . ?
C4D C6D 1.517(16) . ?
C4D C7D 1.528(16) . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7D H7D1 0.9600 . ?
C7D H7D2 0.9600 . ?
C7D H7D3 0.9600 . ?
C4G N1G 1.50(3) . ?
C4G C5G 1.512(17) . ?
C4G C6G 1.522(17) . ?
C4G C7G 1.526(17) . ?
C5G H5G1 0.9600 . ?
C5G H5G2 0.9600 . ?
C5G H5G3 0.9600 . ?
C6G H6G1 0.9600 . ?
C6G H6G2 0.9600 . ?
C6G H6G3 0.9600 . ?
C7G H7G1 0.9600 . ?
C7G H7G2 0.9600 . ?
C7G H7G3 0.9600 . ?
C4H N1G 1.49(3) . ?
C4H C6H 1.499(18) . ?
C4H C7H 1.532(18) . ?
C4H C5H 1.539(18) . ?
C5H H5H1 0.9600 . ?
C5H H5H2 0.9600 . ?
C5H H5H3 0.9600 . ?
C6H H6H1 0.9600 . ?
C6H H6H2 0.9600 . ?
C6H H6H3 0.9600 . ?
C7H H7H1 0.9600 . ?
C7H H7H2 0.9600 . ?
C7H H7H3 0.9600 . ?
B1C N4C 1.52(3) . ?
B1C N2C 1.69(3) . ?
B1C H1C1 0.9700 . ?
B1C H1C2 0.9700 . ?
B1D N2C 1.49(2) . ?
B1D N4C 1.65(2) . ?
B1D H1D1 0.9700 . ?
B1D H1D2 0.9700 . ?
C4E C6E 1.494(17) . ?
C4E N1E 1.51(3) . ?
C4E C7E 1.520(16) . ?
C4E C5E 1.524(16) . ?
C5E H5EA 0.9600 . ?
C5E H5EB 0.9600 . ?
C5E H5EC 0.9600 . ?
C6E H6EA 0.9600 . ?
C6E H6EB 0.9600 . ?
C6E H6EC 0.9600 . ?
C7E H7EA 0.9600 . ?
C7E H7EB 0.9600 . ?
C7E H7EC 0.9600 . ?
C4F N1E 1.48(3) . ?
C4F C7F 1.488(18) . ?
C4F C6F 1.522(18) . ?
C4F C5F 1.524(18) . ?
C5F H5FA 0.9600 . ?
C5F H5FB 0.9600 . ?
C5F H5FC 0.9600 . ?
C6F H6FA 0.9600 . ?
C6F H6FB 0.9600 . ?
C6F H6FC 0.9600 . ?
C7F H7FA 0.9600 . ?
C7F H7FB 0.9600 . ?
C7F H7FC 0.9600 . ?
C11G N3G 1.46(3) . ?
C11G C12G 1.503(17) . ?
C11G C13G 1.511(16) . ?
C11G C14G 1.553(16) . ?
C12G H12A 0.9600 . ?
C12G H12B 0.9600 . ?
C12G H12C 0.9600 . ?
C13G H13A 0.9600 . ?
C13G H13B 0.9600 . ?
C13G H13C 0.9600 . ?
C14G H14A 0.9600 . ?
C14G H14B 0.9600 . ?
C14G H14C 0.9600 . ?
C11H N3G 1.48(3) . ?
C11H C12H 1.519(17) . ?
C11H C14H 1.530(17) . ?
C11H C13H 1.530(18) . ?
C12H H12D 0.9600 . ?
C12H H12E 0.9600 . ?
C12H H12F 0.9600 . ?
C13H H13D 0.9600 . ?
C13H H13E 0.9600 . ?
C13H H13F 0.9600 . ?
C14H H14D 0.9600 . ?
C14H H14E 0.9600 . ?
C14H H14F 0.9600 . ?
C11E C12E 1.519(14) . ?
C11E C13E 1.529(15) . ?
C11E N3E 1.54(2) . ?
C11E C14E 1.539(15) . ?
C12E H12G 0.9600 . ?
C12E H12H 0.9600 . ?
C12E H12I 0.9600 . ?
C13E H13G 0.9600 . ?
C13E H13H 0.9600 . ?
C13E H13I 0.9600 . ?
C14E H14G 0.9600 . ?
C14E H14H 0.9600 . ?
C14E H14I 0.9600 . ?
C11F N3E 1.40(4) . ?
C11F C14F 1.52(2) . ?
C11F C12F 1.53(2) . ?
C11F C13F 1.53(2) . ?
C12F H12J 0.9600 . ?
C12F H12K 0.9600 . ?
C12F H12L 0.9600 . ?
C13F H13J 0.9600 . ?
C13F H13K 0.9600 . ?
C13F H13L 0.9600 . ?
C14F H14J 0.9600 . ?
C14F H14K 0.9600 . ?
C14F H14L 0.9600 . ?
C4A C7A 1.511(13) . ?
C4A C6A 1.514(13) . ?
C4A C5A 1.520(13) . ?
C4A N2A 1.530(16) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C4B N2A 1.46(4) . ?
C4B C5B 1.51(2) . ?
C4B C7B 1.53(2) . ?
C4B C6B 1.54(2) . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9601 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C11A N4A 1.468(10) . ?
C11A C14A 1.508(10) . ?
C11A C13A 1.530(10) . ?
C11A C12A 1.531(11) . ?
C12A H12M 0.9600 . ?
C12A H12N 0.9600 . ?
C12A H12O 0.9600 . ?
C13A H13M 0.9600 . ?
C13A H13N 0.9600 . ?
C13A H13O 0.9600 . ?
C14A H14M 0.9600 . ?
C14A H14N 0.9600 . ?
C14A H14O 0.9600 . ?
C11B C14B 1.52(2) . ?
C11B C13B 1.52(2) . ?
C11B C12B 1.52(2) . ?
C11B N4A 1.58(4) . ?
C12B H12P 0.9600 . ?
C12B H12Q 0.9600 . ?
C12B H12R 0.9600 . ?
C13B H13P 0.9600 . ?
C13B H13Q 0.9600 . ?
C13B H13R 0.9600 . ?
C14B H14P 0.9600 . ?
C14B H14Q 0.9600 . ?
C14B H14R 0.9600 . ?
C4K N1K 1.46(4) . ?
C4K C5K 1.52(2) . ?
C4K C7K 1.53(2) . ?
C4K C6K 1.54(2) . ?
C5K H5KA 0.9600 . ?
C5K H5KB 0.9600 . ?
C5K H5KC 0.9600 . ?
C6K H6KA 0.9600 . ?
C6K H6KB 0.9600 . ?
C6K H6KC 0.9600 . ?
C7K H7KA 0.9600 . ?
C7K H7KB 0.9600 . ?
C7K H7KC 0.9600 . ?
C4L N1K 1.483(14) . ?
C4L C7L 1.515(11) . ?
C4L C6L 1.516(12) . ?
C4L C5L 1.519(11) . ?
C5L H5LA 0.9600 . ?
C5L H5LB 0.9600 . ?
C5L H5LC 0.9600 . ?
C6L H6LA 0.9600 . ?
C6L H6LB 0.9600 . ?
C6L H6LC 0.9600 . ?
C7L H7LA 0.9600 . ?
C7L H7LB 0.9600 . ?
C7L H7LC 0.9600 . ?
C11I N3I 1.50(2) . ?
C11I C14I 1.505(16) . ?
C11I C12I 1.517(16) . ?
C11I C13I 1.527(16) . ?
C12I H12S 0.9600 . ?
C12I H12T 0.9600 . ?
C12I H12U 0.9600 . ?
C13I H13S 0.9600 . ?
C13I H13T 0.9600 . ?
C13I H13U 0.9600 . ?
C14I H14S 0.9600 . ?
C14I H14T 0.9600 . ?
C14I H14U 0.9600 . ?
C11J N3I 1.45(3) . ?
C11J C13J 1.494(19) . ?
C11J C12J 1.509(19) . ?
C11J C14J 1.530(19) . ?
C12J H12V 0.9600 . ?
C12J H12W 0.9600 . ?
C12J H12X 0.9600 . ?
C13J H13V 0.9600 . ?
C13J H13W 0.9600 . ?
C13J H13X 0.9600 . ?
C14J H14V 0.9600 . ?
C14J H14W 0.9600 . ?
C14J H14X 0.9600 . ?
C11K N3K 1.510(18) . ?
C11K C14K 1.512(14) . ?
C11K C12K 1.515(13) . ?
C11K C13K 1.552(13) . ?
C12K H12Y 0.9600 . ?
C12K H12Z 0.9600 . ?
C12K H13Y 0.9600 . ?
C13K H13Z 0.9600 . ?
C13K H14Y 0.9600 . ?
C13K H14Z 0.9600 . ?
C14K H15A 0.9600 . ?
C14K H15B 0.9600 . ?
C14K H15C 0.9600 . ?
C11L N3K 1.42(4) . ?
C11L C12L 1.52(2) . ?
C11L C13L 1.52(2) . ?
C11L C14L 1.54(2) . ?
C12L H15D 0.9600 . ?
C12L H15E 0.9600 . ?
C12L H15F 0.9600 . ?
C13L H15G 0.9600 . ?
C13L H15H 0.9600 . ?
C13L H15I 0.9600 . ?
C14L H15J 0.9600 . ?
C14L H15K 0.9600 . ?
C14L H15L 0.9600 . ?
B1A N3A 1.533(8) . ?
B1A N1A 1.556(9) . ?
B1A H1A1 0.9700 . ?
B1A H1A2 0.9700 . ?
B1E N4E 1.549(10) . ?
B1E N2E 1.576(10) . ?
B1E H1E1 0.9700 . ?
B1E H1E2 0.9700 . ?
B1G N4G 1.528(9) . ?
B1G N2G 1.564(9) . ?
B1G H1G1 0.9700 . ?
B1G H1G2 0.9700 . ?
B1I N2I 1.525(9) . ?
B1I N4I 1.555(9) . ?
B1I H1J1 0.9700 . ?
B1I H1J2 0.9700 . ?
B1K N2K 1.557(8) . ?
B1K N4K 1.568(8) . ?
B1K H1K1 0.9700 . ?
B1K H1K2 0.9700 . ?
C1A N1A 1.360(6) . ?
C1A N2A 1.363(7) . ?
C1A Co1 2.058(5) . ?
C2A C3A 1.328(10) . ?
C2A N1A 1.371(7) . ?
C2A H2AA 0.9300 . ?
C3A N2A 1.370(8) . ?
C3A H3AA 0.9300 . ?
C8A N3A 1.354(6) . ?
C8A N4A 1.369(7) . ?
C8A Co1 2.065(5) . ?
C9A C10A 1.326(9) . ?
C9A N3A 1.375(7) . ?
C9A H9AA 0.9300 . ?
C10A N4A 1.385(8) . ?
C10A H10A 0.9300 . ?
C1C N2C 1.363(6) . ?
C1C N1C 1.379(6) . ?
C1C Co1 2.055(5) . ?
C2C C3C 1.294(9) . ?
C2C N2C 1.384(8) . ?
C2C H2CA 0.9300 . ?
C3C N1C 1.364(7) . ?
C3C H3CA 0.9300 . ?
C8C N4C 1.348(7) . ?
C8C N3C 1.362(6) . ?
C8C Co1 2.061(5) . ?
C9C C10C 1.319(8) . ?
C9C N4C 1.360(7) . ?
C9C H9CA 0.9300 . ?
C10C N3C 1.374(7) . ?
C10C H10B 0.9300 . ?
C11C N3C 1.486(7) . ?
C11C C14C 1.497(9) . ?
C11C C12C 1.514(9) . ?
C11C C13C 1.561(8) . ?
C12C H15M 0.9600 . ?
C12C H15N 0.9600 . ?
C12C H15O 0.9600 . ?
C13C H15P 0.9600 . ?
C13C H15Q 0.9600 . ?
C13C H15R 0.9600 . ?
C14C H15S 0.9600 . ?
C14C H15T 0.9600 . ?
C14C H15U 0.9600 . ?
C1E N2E 1.352(7) . ?
C1E N1E 1.357(7) . ?
C1E Co2 2.088(5) . ?
C2E C3E 1.329(9) . ?
C2E N2E 1.353(8) . ?
C2E H2EA 0.9300 . ?
C3E N1E 1.398(7) . ?
C3E H3EA 0.9300 . ?
C8E N4E 1.341(7) . ?
C8E N3E 1.384(7) . ?
C8E Co2 2.060(6) . ?
C9E C10E 1.355(11) . ?
C9E N4E 1.375(8) . ?
C9E H9EA 0.9300 . ?
C10E N3E 1.360(9) . ?
C10E H10C 0.9300 . ?
C1G N2G 1.340(7) . ?
C1G N1G 1.383(6) . ?
C1G Co2 2.078(5) . ?
C2G C3G 1.327(10) . ?
C2G N2G 1.388(8) . ?
C2G H2GA 0.9300 . ?
C3G N1G 1.360(8) . ?
C3G H3GA 0.9300 . ?
C8G N4G 1.351(6) . ?
C8G N3G 1.368(6) . ?
C8G Co2 2.061(5) . ?
C9G C10G 1.328(9) . ?
C9G N4G 1.364(7) . ?
C9G H9GA 0.9300 . ?
C10G N3G 1.378(7) . ?
C10G H10D 0.9300 . ?
C1I N2I 1.356(6) . ?
C1I N1I 1.375(6) . ?
C1I Co3 2.058(5) . ?
C2I C3I 1.324(9) . ?
C2I N2I 1.373(7) . ?
C2I H2IA 0.9300 . ?
C3I N1I 1.374(7) . ?
C3I H3IA 0.9300 . ?
C4I N1I 1.487(7) . ?
C4I C5I 1.505(8) . ?
C4I C6I 1.510(8) . ?
C4I C7I 1.533(8) . ?
C5I H5IA 0.9600 . ?
C5I H5IB 0.9600 . ?
C5I H5IC 0.9600 . ?
C6I H6IA 0.9600 . ?
C6I H6IB 0.9600 . ?
C6I H6IC 0.9600 . ?
C7I H7IA 0.9600 . ?
C7I H7IB 0.9600 . ?
C7I H7IC 0.9600 . ?
C8I N4I 1.367(7) . ?
C8I N3I 1.389(6) . ?
C8I Co3 2.060(5) . ?
C9I C10I 1.316(9) . ?
C9I N4I 1.374(7) . ?
C9I H9IA 0.9300 . ?
C10I N3I 1.395(8) . ?
C10I H10E 0.9300 . ?
C1K N2K 1.354(6) . ?
C1K N1K 1.367(6) . ?
C1K Co3 2.069(5) . ?
C2K C3K 1.344(8) . ?
C2K N2K 1.372(7) . ?
C2K H2KA 0.9300 . ?
C3K N1K 1.379(7) . ?
C3K H3KA 0.9300 . ?
C8K N4K 1.356(6) . ?
C8K N3K 1.361(6) . ?
C8K Co3 2.058(5) . ?
C9K C10K 1.329(9) . ?
C9K N4K 1.368(7) . ?
C9K H9KA 0.9300 . ?
C10K N3K 1.385(8) . ?
C10K H10F 0.9300 . ?

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
N1C C4C C5C 111.5(16) . . ?
N1C C4C C6C 108.6(15) . . ?
C5C C4C C6C 109.6(16) . . ?
N1C C4C C7C 109.3(16) . . ?
C5C C4C C7C 108.7(16) . . ?
C6C C4C C7C 109.1(16) . . ?
C4C C5C H5C1 109.5 . . ?
C4C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C4C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C4C C6C H6C1 109.5 . . ?
C4C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C4C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
N1C C4D C5D 110.8(13) . . ?
N1C C4D C6D 108.2(13) . . ?
C5D C4D C6D 110.0(13) . . ?
N1C C4D C7D 109.0(13) . . ?
C5D C4D C7D 108.5(13) . . ?
C6D C4D C7D 110.2(13) . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C4D C6D H6D1 109.5 . . ?
C4D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C4D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
N1G C4G C5G 110.7(13) . . ?
N1G C4G C6G 109.3(14) . . ?
C5G C4G C6G 109.1(14) . . ?
N1G C4G C7G 109.7(14) . . ?
C5G C4G C7G 108.1(14) . . ?
C6G C4G C7G 109.9(14) . . ?
C4G C5G H5G1 109.5 . . ?
C4G C5G H5G2 109.5 . . ?
H5G1 C5G H5G2 109.5 . . ?
C4G C5G H5G3 109.5 . . ?
H5G1 C5G H5G3 109.5 . . ?
H5G2 C5G H5G3 109.5 . . ?
C4G C6G H6G1 109.5 . . ?
C4G C6G H6G2 109.5 . . ?
H6G1 C6G H6G2 109.5 . . ?
C4G C6G H6G3 109.5 . . ?
H6G1 C6G H6G3 109.5 . . ?
H6G2 C6G H6G3 109.5 . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
N1G C4H C6H 112.4(14) . . ?
N1G C4H C7H 110.7(15) . . ?
C6H C4H C7H 109.2(15) . . ?
N1G C4H C5H 109.5(14) . . ?
C6H C4H C5H 107.2(15) . . ?
C7H C4H C5H 107.6(14) . . ?
C4H C5H H5H1 109.5 . . ?
C4H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
C4H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?
C4H C6H H6H1 109.5 . . ?
C4H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C4H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
N4C B1C N2C 109.0(17) . . ?
N4C B1C H1C1 109.9 . . ?
N2C B1C H1C1 109.9 . . ?
N4C B1C H1C2 109.9 . . ?
N2C B1C H1C2 109.9 . . ?
H1C1 B1C H1C2 108.3 . . ?
N2C B1D N4C 112.6(12) . . ?
N2C B1D H1D1 109.1 . . ?
N4C B1D H1D1 109.1 . . ?
N2C B1D H1D2 109.1 . . ?
N4C B1D H1D2 109.1 . . ?
H1D1 B1D H1D2 107.8 . . ?
C6E C4E N1E 111.4(13) . . ?
C6E C4E C7E 109.8(14) . . ?
N1E C4E C7E 109.5(13) . . ?
C6E C4E C5E 109.9(14) . . ?
N1E C4E C5E 108.6(13) . . ?
C7E C4E C5E 107.5(13) . . ?
C4E C5E H5EA 109.5 . . ?
C4E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
C4E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C4E C6E H6EA 109.5 . . ?
C4E C6E H6EB 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
C4E C6E H6EC 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 109.5 . . ?
C4E C7E H7EA 109.5 . . ?
C4E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C4E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
N1E C4F C7F 111.1(15) . . ?
N1E C4F C6F 109.2(15) . . ?
C7F C4F C6F 109.3(15) . . ?
N1E C4F C5F 109.4(15) . . ?
C7F C4F C5F 108.5(15) . . ?
C6F C4F C5F 109.3(15) . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
C4F C5F H5FC 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C4F C6F H6FA 109.5 . . ?
C4F C6F H6FB 109.5 . . ?
H6FA C6F H6FB 109.5 . . ?
C4F C6F H6FC 109.5 . . ?
H6FA C6F H6FC 109.5 . . ?
H6FB C6F H6FC 109.5 . . ?
C4F C7F H7FA 109.5 . . ?
C4F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C4F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
N3G C11G C12G 109.6(13) . . ?
N3G C11G C13G 111.5(13) . . ?
C12G C11G C13G 110.8(14) . . ?
N3G C11G C14G 108.5(12) . . ?
C12G C11G C14G 109.4(14) . . ?
C13G C11G C14G 106.9(13) . . ?
C11G C12G H12A 109.5 . . ?
C11G C12G H12B 109.5 . . ?
H12A C12G H12B 109.5 . . ?
C11G C12G H12C 109.5 . . ?
H12A C12G H12C 109.5 . . ?
H12B C12G H12C 109.5 . . ?
C11G C13G H13A 109.5 . . ?
C11G C13G H13B 109.5 . . ?
H13A C13G H13B 109.5 . . ?
C11G C13G H13C 109.5 . . ?
H13A C13G H13C 109.5 . . ?
H13B C13G H13C 109.5 . . ?
C11G C14G H14A 109.5 . . ?
C11G C14G H14B 109.5 . . ?
H14A C14G H14B 109.5 . . ?
C11G C14G H14C 109.5 . . ?
H14A C14G H14C 109.5 . . ?
H14B C14G H14C 109.5 . . ?
N3G C11H C12H 111.9(13) . . ?
N3G C11H C14H 110.9(14) . . ?
C12H C11H C14H 108.3(14) . . ?
N3G C11H C13H 107.0(13) . . ?
C12H C11H C13H 108.1(14) . . ?
C14H C11H C13H 110.7(14) . . ?
C11H C12H H12D 109.5 . . ?
C11H C12H H12E 109.5 . . ?
H12D C12H H12E 109.5 . . ?
C11H C12H H12F 109.5 . . ?
H12D C12H H12F 109.5 . . ?
H12E C12H H12F 109.5 . . ?
C11H C13H H13D 109.5 . . ?
C11H C13H H13E 109.5 . . ?
H13D C13H H13E 109.5 . . ?
C11H C13H H13F 109.5 . . ?
H13D C13H H13F 109.5 . . ?
H13E C13H H13F 109.5 . . ?
C11H C14H H14D 109.5 . . ?
C11H C14H H14E 109.5 . . ?
H14D C14H H14E 109.5 . . ?
C11H C14H H14F 109.5 . . ?
H14D C14H H14F 109.5 . . ?
H14E C14H H14F 109.5 . . ?
C12E C11E C13E 108.5(11) . . ?
C12E C11E N3E 108.3(10) . . ?
C13E C11E N3E 112.2(10) . . ?
C12E C11E C14E 109.5(11) . . ?
C13E C11E C14E 107.6(11) . . ?
N3E C11E C14E 110.7(11) . . ?
C11E C12E H12G 109.5 . . ?
C11E C12E H12H 109.5 . . ?
H12G C12E H12H 109.5 . . ?
C11E C12E H12I 109.5 . . ?
H12G C12E H12I 109.5 . . ?
H12H C12E H12I 109.5 . . ?
C11E C13E H13G 109.5 . . ?
C11E C13E H13H 109.5 . . ?
H13G C13E H13H 109.5 . . ?
C11E C13E H13I 109.5 . . ?
H13G C13E H13I 109.5 . . ?
H13H C13E H13I 109.5 . . ?
C11E C14E H14G 109.5 . . ?
C11E C14E H14H 109.5 . . ?
H14G C14E H14H 109.5 . . ?
C11E C14E H14I 109.5 . . ?
H14G C14E H14I 109.5 . . ?
H14H C14E H14I 109.5 . . ?
N3E C11F C14F 107.7(17) . . ?
N3E C11F C12F 107.3(17) . . ?
C14F C11F C12F 111.3(17) . . ?
N3E C11F C13F 108.9(18) . . ?
C14F C11F C13F 110.3(17) . . ?
C12F C11F C13F 111.1(17) . . ?
C11F C12F H12J 109.5 . . ?
C11F C12F H12K 109.5 . . ?
H12J C12F H12K 109.5 . . ?
C11F C12F H12L 109.5 . . ?
H12J C12F H12L 109.5 . . ?
H12K C12F H12L 109.5 . . ?
C11F C13F H13J 109.5 . . ?
C11F C13F H13K 109.5 . . ?
H13J C13F H13K 109.5 . . ?
C11F C13F H13L 109.5 . . ?
H13J C13F H13L 109.5 . . ?
H13K C13F H13L 109.5 . . ?
C11F C14F H14J 109.5 . . ?
C11F C14F H14K 109.5 . . ?
H14J C14F H14K 109.5 . . ?
C11F C14F H14L 109.5 . . ?
H14J C14F H14L 109.5 . . ?
H14K C14F H14L 109.5 . . ?
C7A C4A C6A 112.0(11) . . ?
C7A C4A C5A 108.0(9) . . ?
C6A C4A C5A 109.5(10) . . ?
C7A C4A N2A 107.1(9) . . ?
C6A C4A N2A 105.4(9) . . ?
C5A C4A N2A 115.0(9) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C7A H7BA 94.0 . . ?
H7AA C7A H7BA 58.4 . . ?
H7AB C7A H7BA 62.5 . . ?
H7AC C7A H7BA 156.5 . . ?
C4A C7A H7BB 92.0 . . ?
H7AA C7A H7BB 18.8 . . ?
H7AB C7A H7BB 123.8 . . ?
H7AC C7A H7BB 110.9 . . ?
H7BA C7A H7BB 64.8 . . ?
N2A C4B C5B 110.3(18) . . ?
N2A C4B C7B 107.2(17) . . ?
C5B C4B C7B 110.1(18) . . ?
N2A C4B C6B 110.6(18) . . ?
C5B C4B C6B 110.8(18) . . ?
C7B C4B C6B 107.7(17) . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4B C7B H7BA 114.8 . . ?
C4B C7B H7BB 102.7 . . ?
H7BA C7B H7BB 114.8 . . ?
C4B C7B H7BC 103.3 . . ?
H7BA C7B H7BC 114.8 . . ?
H7BB C7B H7BC 105.1 . . ?
N4A C11A C14A 108.8(7) . . ?
N4A C11A C13A 111.1(7) . . ?
C14A C11A C13A 109.6(7) . . ?
N4A C11A C12A 109.2(6) . . ?
C14A C11A C12A 109.3(8) . . ?
C13A C11A C12A 108.8(7) . . ?
C11A C12A H12M 109.5 . . ?
C11A C12A H12N 109.5 . . ?
H12M C12A H12N 109.5 . . ?
C11A C12A H12O 109.5 . . ?
H12M C12A H12O 109.5 . . ?
H12N C12A H12O 109.5 . . ?
C11A C13A H13M 109.5 . . ?
C11A C13A H13N 109.5 . . ?
H13M C13A H13N 109.5 . . ?
C11A C13A H13O 109.5 . . ?
H13M C13A H13O 109.5 . . ?
H13N C13A H13O 109.5 . . ?
C11A C14A H14M 109.5 . . ?
C11A C14A H14N 109.5 . . ?
H14M C14A H14N 109.5 . . ?
C11A C14A H14O 109.5 . . ?
H14M C14A H14O 109.5 . . ?
H14N C14A H14O 109.5 . . ?
C14B C11B C13B 109.3(19) . . ?
C14B C11B C12B 110(2) . . ?
C13B C11B C12B 109.2(19) . . ?
C14B C11B N4A 107(2) . . ?
C13B C11B N4A 96.1(18) . . ?
C12B C11B N4A 125(2) . . ?
C11B C12B H12P 109.5 . . ?
C11B C12B H12Q 109.5 . . ?
H12P C12B H12Q 109.5 . . ?
C11B C12B H12R 109.5 . . ?
H12P C12B H12R 109.5 . . ?
H12Q C12B H12R 109.5 . . ?
C11B C13B H13P 109.5 . . ?
C11B C13B H13Q 109.5 . . ?
H13P C13B H13Q 109.5 . . ?
C11B C13B H13R 109.5 . . ?
H13P C13B H13R 109.5 . . ?
H13Q C13B H13R 109.5 . . ?
C11B C14B H14P 109.5 . . ?
C11B C14B H14Q 109.5 . . ?
H14P C14B H14Q 109.5 . . ?
C11B C14B H14R 109.5 . . ?
H14P C14B H14R 109.5 . . ?
H14Q C14B H14R 109.5 . . ?
N1K C4K C5K 111.9(18) . . ?
N1K C4K C7K 112.4(18) . . ?
C5K C4K C7K 108.0(18) . . ?
N1K C4K C6K 110.0(18) . . ?
C5K C4K C6K 107.8(18) . . ?
C7K C4K C6K 106.5(18) . . ?
C4K C5K H5KA 109.5 . . ?
C4K C5K H5KB 109.5 . . ?
H5KA C5K H5KB 109.5 . . ?
C4K C5K H5KC 109.5 . . ?
H5KA C5K H5KC 109.5 . . ?
H5KB C5K H5KC 109.5 . . ?
C4K C6K H6KA 109.5 . . ?
C4K C6K H6KB 109.5 . . ?
H6KA C6K H6KB 109.5 . . ?
C4K C6K H6KC 109.5 . . ?
H6KA C6K H6KC 109.5 . . ?
H6KB C6K H6KC 109.5 . . ?
C4K C7K H7KA 109.5 . . ?
C4K C7K H7KB 109.5 . . ?
H7KA C7K H7KB 109.5 . . ?
C4K C7K H7KC 109.5 . . ?
H7KA C7K H7KC 109.5 . . ?
H7KB C7K H7KC 109.5 . . ?
N1K C4L C7L 110.4(8) . . ?
N1K C4L C6L 108.7(7) . . ?
C7L C4L C6L 109.7(9) . . ?
N1K C4L C5L 110.1(8) . . ?
C7L C4L C5L 108.7(8) . . ?
C6L C4L C5L 109.3(9) . . ?
C4L C5L H5LA 109.5 . . ?
C4L C5L H5LB 109.5 . . ?
H5LA C5L H5LB 109.5 . . ?
C4L C5L H5LC 109.5 . . ?
H5LA C5L H5LC 109.5 . . ?
H5LB C5L H5LC 109.5 . . ?
C4L C6L H6LA 109.5 . . ?
C4L C6L H6LB 109.5 . . ?
H6LA C6L H6LB 109.5 . . ?
C4L C6L H6LC 109.5 . . ?
H6LA C6L H6LC 109.5 . . ?
H6LB C6L H6LC 109.5 . . ?
C4L C7L H7LA 109.5 . . ?
C4L C7L H7LB 109.5 . . ?
H7LA C7L H7LB 109.5 . . ?
C4L C7L H7LC 109.5 . . ?
H7LA C7L H7LC 109.5 . . ?
H7LB C7L H7LC 109.5 . . ?
N3I C11I C14I 109.9(12) . . ?
N3I C11I C12I 114.3(12) . . ?
C14I C11I C12I 108.7(13) . . ?
N3I C11I C13I 109.2(12) . . ?
C14I C11I C13I 109.3(13) . . ?
C12I C11I C13I 105.3(12) . . ?
C11I C12I H12S 109.5 . . ?
C11I C12I H12T 109.5 . . ?
H12S C12I H12T 109.5 . . ?
C11I C12I H12U 109.5 . . ?
H12S C12I H12U 109.5 . . ?
H12T C12I H12U 109.5 . . ?
C11I C13I H13S 109.5 . . ?
C11I C13I H13T 109.5 . . ?
H13S C13I H13T 109.5 . . ?
C11I C13I H13U 109.5 . . ?
H13S C13I H13U 109.5 . . ?
H13T C13I H13U 109.5 . . ?
C11I C14I H14S 109.5 . . ?
C11I C14I H14T 109.5 . . ?
H14S C14I H14T 109.5 . . ?
C11I C14I H14U 109.5 . . ?
H14S C14I H14U 109.5 . . ?
H14T C14I H14U 109.5 . . ?
N3I C11J C13J 108.8(16) . . ?
N3I C11J C12J 106.3(15) . . ?
C13J C11J C12J 112.8(17) . . ?
N3I C11J C14J 110.4(16) . . ?
C13J C11J C14J 109.3(16) . . ?
C12J C11J C14J 109.3(15) . . ?
C11J C12J H12V 109.5 . . ?
C11J C12J H12W 109.5 . . ?
H12V C12J H12W 109.5 . . ?
C11J C12J H12X 109.5 . . ?
H12V C12J H12X 109.5 . . ?
H12W C12J H12X 109.5 . . ?
C11J C13J H13V 109.5 . . ?
C11J C13J H13W 109.5 . . ?
H13V C13J H13W 109.5 . . ?
C11J C13J H13X 109.5 . . ?
H13V C13J H13X 109.5 . . ?
H13W C13J H13X 109.5 . . ?
C11J C14J H14V 109.5 . . ?
C11J C14J H14W 109.5 . . ?
H14V C14J H14W 109.5 . . ?
C11J C14J H14X 109.5 . . ?
H14V C14J H14X 109.5 . . ?
H14W C14J H14X 109.5 . . ?
N3K C11K C14K 112.7(9) . . ?
N3K C11K C12K 109.0(9) . . ?
C14K C11K C12K 110.0(10) . . ?
N3K C11K C13K 109.7(9) . . ?
C14K C11K C13K 106.3(10) . . ?
C12K C11K C13K 109.1(10) . . ?
C11K C12K H12Y 109.5 . . ?
C11K C12K H12Z 109.5 . . ?
H12Y C12K H12Z 109.5 . . ?
C11K C12K H13Y 109.5 . . ?
H12Y C12K H13Y 109.5 . . ?
H12Z C12K H13Y 109.5 . . ?
C11K C13K H13Z 109.5 . . ?
C11K C13K H14Y 109.5 . . ?
H13Z C13K H14Y 109.5 . . ?
C11K C13K H14Z 109.5 . . ?
H13Z C13K H14Z 109.5 . . ?
H14Y C13K H14Z 109.5 . . ?
C11K C14K H15A 109.5 . . ?
C11K C14K H15B 109.5 . . ?
H15A C14K H15B 109.5 . . ?
C11K C14K H15C 109.5 . . ?
H15A C14K H15C 109.5 . . ?
H15B C14K H15C 109.5 . . ?
N3K C11L C12L 108.8(18) . . ?
N3K C11L C13L 107.8(17) . . ?
C12L C11L C13L 112.5(18) . . ?
N3K C11L C14L 108.8(18) . . ?
C12L C11L C14L 109.6(17) . . ?
C13L C11L C14L 109.2(17) . . ?
C11L C12L H15D 109.5 . . ?
C11L C12L H15E 109.5 . . ?
H15D C12L H15E 109.5 . . ?
C11L C12L H15F 109.5 . . ?
H15D C12L H15F 109.5 . . ?
H15E C12L H15F 109.5 . . ?
C11L C13L H15G 109.5 . . ?
C11L C13L H15H 109.5 . . ?
H15G C13L H15H 109.5 . . ?
C11L C13L H15I 109.5 . . ?
H15G C13L H15I 109.5 . . ?
H15H C13L H15I 109.5 . . ?
C11L C14L H15J 109.5 . . ?
C11L C14L H15K 109.5 . . ?
H15J C14L H15K 109.5 . . ?
C11L C14L H15L 109.5 . . ?
H15J C14L H15L 109.5 . . ?
H15K C14L H15L 109.5 . . ?
N3A B1A N1A 112.9(5) . . ?
N3A B1A H1A1 109.0 . . ?
N1A B1A H1A1 109.0 . . ?
N3A B1A H1A2 109.0 . . ?
N1A B1A H1A2 109.0 . . ?
H1A1 B1A H1A2 107.8 . . ?
N4E B1E N2E 112.3(5) . . ?
N4E B1E H1E1 109.2 . . ?
N2E B1E H1E1 109.2 . . ?
N4E B1E H1E2 109.2 . . ?
N2E B1E H1E2 109.2 . . ?
H1E1 B1E H1E2 107.9 . . ?
N4G B1G N2G 113.9(5) . . ?
N4G B1G H1G1 108.8 . . ?
N2G B1G H1G1 108.8 . . ?
N4G B1G H1G2 108.8 . . ?
N2G B1G H1G2 108.8 . . ?
H1G1 B1G H1G2 107.7 . . ?
N2I B1I N4I 115.5(5) . . ?
N2I B1I H1J1 108.4 . . ?
N4I B1I H1J1 108.4 . . ?
N2I B1I H1J2 108.4 . . ?
N4I B1I H1J2 108.4 . . ?
H1J1 B1I H1J2 107.5 . . ?
N2K B1K N4K 112.2(5) . . ?
N2K B1K H1K1 109.2 . . ?
N4K B1K H1K1 109.2 . . ?
N2K B1K H1K2 109.2 . . ?
N4K B1K H1K2 109.2 . . ?
H1K1 B1K H1K2 107.9 . . ?
N1A C1A N2A 105.2(5) . . ?
N1A C1A Co1 117.6(4) . . ?
N2A C1A Co1 136.2(4) . . ?
C3A C2A N1A 108.1(6) . . ?
C3A C2A H2AA 126.0 . . ?
N1A C2A H2AA 126.0 . . ?
C2A C3A N2A 107.4(6) . . ?
C2A C3A H3AA 126.3 . . ?
N2A C3A H3AA 126.3 . . ?
N3A C8A N4A 105.9(5) . . ?
N3A C8A Co1 116.2(4) . . ?
N4A C8A Co1 134.7(4) . . ?
C10A C9A N3A 108.2(6) . . ?
C10A C9A H9AA 125.9 . . ?
N3A C9A H9AA 125.9 . . ?
C9A C10A N4A 107.5(6) . . ?
C9A C10A H10A 126.2 . . ?
N4A C10A H10A 126.2 . . ?
N2C C1C N1C 104.4(4) . . ?
N2C C1C Co1 117.2(4) . . ?
N1C C1C Co1 137.5(4) . . ?
C3C C2C N2C 109.5(5) . . ?
C3C C2C H2CA 125.3 . . ?
N2C C2C H2CA 125.3 . . ?
C2C C3C N1C 107.5(5) . . ?
C2C C3C H3CA 126.2 . . ?
N1C C3C H3CA 126.2 . . ?
N4C C8C N3C 105.5(4) . . ?
N4C C8C Co1 118.7(4) . . ?
N3C C8C Co1 135.7(4) . . ?
C10C C9C N4C 108.1(5) . . ?
C10C C9C H9CA 125.9 . . ?
N4C C9C H9CA 125.9 . . ?
C9C C10C N3C 107.6(5) . . ?
C9C C10C H10B 126.2 . . ?
N3C C10C H10B 126.2 . . ?
N3C C11C C14C 109.5(5) . . ?
N3C C11C C12C 109.1(5) . . ?
C14C C11C C12C 111.7(6) . . ?
N3C C11C C13C 109.4(5) . . ?
C14C C11C C13C 109.2(5) . . ?
C12C C11C C13C 107.9(5) . . ?
C11C C12C H15M 109.5 . . ?
C11C C12C H15N 109.5 . . ?
H15M C12C H15N 109.5 . . ?
C11C C12C H15O 109.5 . . ?
H15M C12C H15O 109.5 . . ?
H15N C12C H15O 109.5 . . ?
C11C C13C H15P 109.5 . . ?
C11C C13C H15Q 109.5 . . ?
H15P C13C H15Q 109.5 . . ?
C11C C13C H15R 109.5 . . ?
H15P C13C H15R 109.5 . . ?
H15Q C13C H15R 109.5 . . ?
C11C C14C H15S 109.5 . . ?
C11C C14C H15T 109.5 . . ?
H15S C14C H15T 109.5 . . ?
C11C C14C H15U 109.5 . . ?
H15S C14C H15U 109.5 . . ?
H15T C14C H15U 109.5 . . ?
N2E C1E N1E 104.8(5) . . ?
N2E C1E Co2 115.6(4) . . ?
N1E C1E Co2 136.1(4) . . ?
C3E C2E N2E 108.9(6) . . ?
C3E C2E H2EA 125.6 . . ?
N2E C2E H2EA 125.6 . . ?
C2E C3E N1E 105.7(6) . . ?
C2E C3E H3EA 127.1 . . ?
N1E C3E H3EA 127.1 . . ?
N4E C8E N3E 105.2(5) . . ?
N4E C8E Co2 118.4(4) . . ?
N3E C8E Co2 134.6(5) . . ?
C10E C9E N4E 107.6(7) . . ?
C10E C9E H9EA 126.2 . . ?
N4E C9E H9EA 126.2 . . ?
C9E C10E N3E 106.9(6) . . ?
C9E C10E H10C 126.6 . . ?
N3E C10E H10C 126.6 . . ?
N2G C1G N1G 105.5(4) . . ?
N2G C1G Co2 116.5(4) . . ?
N1G C1G Co2 136.3(4) . . ?
C3G C2G N2G 108.3(6) . . ?
C3G C2G H2GA 125.8 . . ?
N2G C2G H2GA 125.8 . . ?
C2G C3G N1G 107.3(6) . . ?
C2G C3G H3GA 126.4 . . ?
N1G C3G H3GA 126.4 . . ?
N4G C8G N3G 105.6(4) . . ?
N4G C8G Co2 117.5(4) . . ?
N3G C8G Co2 135.2(4) . . ?
C10G C9G N4G 109.3(5) . . ?
C10G C9G H9GA 125.4 . . ?
N4G C9G H9GA 125.4 . . ?
C9G C10G N3G 106.3(5) . . ?
C9G C10G H10D 126.9 . . ?
N3G C10G H10D 126.9 . . ?
N2I C1I N1I 105.0(4) . . ?
N2I C1I Co3 118.9(4) . . ?
N1I C1I Co3 135.9(4) . . ?
C3I C2I N2I 108.9(5) . . ?
C3I C2I H2IA 125.6 . . ?
N2I C2I H2IA 125.6 . . ?
C2I C3I N1I 106.9(5) . . ?
C2I C3I H3IA 126.6 . . ?
N1I C3I H3IA 126.6 . . ?
N1I C4I C5I 110.6(4) . . ?
N1I C4I C6I 109.3(5) . . ?
C5I C4I C6I 110.0(5) . . ?
N1I C4I C7I 108.6(5) . . ?
C5I C4I C7I 107.6(6) . . ?
C6I C4I C7I 110.8(5) . . ?
C4I C5I H5IA 109.5 . . ?
C4I C5I H5IB 109.5 . . ?
H5IA C5I H5IB 109.5 . . ?
C4I C5I H5IC 109.5 . . ?
H5IA C5I H5IC 109.5 . . ?
H5IB C5I H5IC 109.5 . . ?
C4I C6I H6IA 109.5 . . ?
C4I C6I H6IB 109.5 . . ?
H6IA C6I H6IB 109.5 . . ?
C4I C6I H6IC 109.5 . . ?
H6IA C6I H6IC 109.5 . . ?
H6IB C6I H6IC 109.5 . . ?
C4I C7I H7IA 109.5 . . ?
C4I C7I H7IB 109.5 . . ?
H7IA C7I H7IB 109.5 . . ?
C4I C7I H7IC 109.5 . . ?
H7IA C7I H7IC 109.5 . . ?
H7IB C7I H7IC 109.5 . . ?
N4I C8I N3I 104.2(5) . . ?
N4I C8I Co3 116.9(4) . . ?
N3I C8I Co3 136.6(4) . . ?
C10I C9I N4I 108.0(6) . . ?
C10I C9I H9IA 126.0 . . ?
N4I C9I H9IA 126.0 . . ?
C9I C10I N3I 108.1(5) . . ?
C9I C10I H10E 125.9 . . ?
N3I C10I H10E 125.9 . . ?
N2K C1K N1K 105.8(4) . . ?
N2K C1K Co3 116.7(4) . . ?
N1K C1K Co3 135.5(4) . . ?
C3K C2K N2K 108.4(5) . . ?
C3K C2K H2KA 125.8 . . ?
N2K C2K H2KA 125.8 . . ?
C2K C3K N1K 106.6(5) . . ?
C2K C3K H3KA 126.7 . . ?
N1K C3K H3KA 126.7 . . ?
N4K C8K N3K 105.1(5) . . ?
N4K C8K Co3 118.3(3) . . ?
N3K C8K Co3 135.3(4) . . ?
C10K C9K N4K 107.8(6) . . ?
C10K C9K H9KA 126.1 . . ?
N4K C9K H9KA 126.1 . . ?
C9K C10K N3K 107.1(5) . . ?
C9K C10K H10F 126.4 . . ?
N3K C10K H10F 126.4 . . ?
C1C Co1 C1A 113.5(2) . . ?
C1C Co1 C8C 100.4(2) . . ?
C1A Co1 C8C 115.4(2) . . ?
C1C Co1 C8A 108.5(2) . . ?
C1A Co1 C8A 100.6(2) . . ?
C8C Co1 C8A 118.8(2) . . ?
C8E Co2 C8G 121.1(2) . . ?
C8E Co2 C1G 114.4(2) . . ?
C8G Co2 C1G 100.6(2) . . ?
C8E Co2 C1E 100.4(2) . . ?
C8G Co2 C1E 114.1(2) . . ?
C1G Co2 C1E 105.8(2) . . ?
C1I Co3 C8K 117.87(19) . . ?
C1I Co3 C8I 99.9(2) . . ?
C8K Co3 C8I 112.9(2) . . ?
C1I Co3 C1K 118.24(19) . . ?
C8K Co3 C1K 100.40(19) . . ?
C8I Co3 C1K 107.70(19) . . ?
C1A N1A C2A 109.5(5) . . ?
C1A N1A B1A 127.0(4) . . ?
C2A N1A B1A 122.8(5) . . ?
C1A N2A C3A 109.8(6) . . ?
C1A N2A C4B 134.6(10) . . ?
C3A N2A C4B 115.6(10) . . ?
C1A N2A C4A 125.4(6) . . ?
C3A N2A C4A 124.8(7) . . ?
C4B N2A C4A 10.0(11) . . ?
C8A N3A C9A 109.4(5) . . ?
C8A N3A B1A 127.0(5) . . ?
C9A N3A B1A 122.5(5) . . ?
C8A N4A C10A 108.9(5) . . ?
C8A N4A C11A 130.4(6) . . ?
C10A N4A C11A 120.7(6) . . ?
C8A N4A C11B 114.0(15) . . ?
C10A N4A C11B 136.5(15) . . ?
C11A N4A C11B 17.5(15) . . ?
C3C N1C C1C 110.1(5) . . ?
C3C N1C C4C 119.3(8) . . ?
C1C N1C C4C 130.5(8) . . ?
C3C N1C C4D 120.5(7) . . ?
C1C N1C C4D 129.1(7) . . ?
C4C N1C C4D 2.7(13) . . ?
C1C N2C C2C 108.5(5) . . ?
C1C N2C B1D 135.8(8) . . ?
C2C N2C B1D 114.4(8) . . ?
C1C N2C B1C 124.1(12) . . ?
C2C N2C B1C 122.1(10) . . ?
B1D N2C B1C 32.7(12) . . ?
C8C N3C C10C 108.9(5) . . ?
C8C N3C C11C 125.6(4) . . ?
C10C N3C C11C 125.5(5) . . ?
C8C N4C C9C 109.8(5) . . ?
C8C N4C B1C 130.1(11) . . ?
C9C N4C B1C 115.1(10) . . ?
C8C N4C B1D 129.0(8) . . ?
C9C N4C B1D 119.2(7) . . ?
B1C N4C B1D 33.3(12) . . ?
C1E N1E C3E 110.0(6) . . ?
C1E N1E C4F 129.3(8) . . ?
C3E N1E C4F 120.7(8) . . ?
C1E N1E C4E 126.1(7) . . ?
C3E N1E C4E 123.5(8) . . ?
C4F N1E C4E 4.2(12) . . ?
C1E N2E C2E 110.6(5) . . ?
C1E N2E B1E 127.0(5) . . ?
C2E N2E B1E 121.3(6) . . ?
C10E N3E C8E 110.0(6) . . ?
C10E N3E C11F 120.8(9) . . ?
C8E N3E C11F 128.8(9) . . ?
C10E N3E C11E 123.1(7) . . ?
C8E N3E C11E 126.8(6) . . ?
C11F N3E C11E 3.1(11) . . ?
C8E N4E C9E 110.2(6) . . ?
C8E N4E B1E 128.1(5) . . ?
C9E N4E B1E 121.2(6) . . ?
C3G N1G C1G 109.8(5) . . ?
C3G N1G C4H 121.9(8) . . ?
C1G N1G C4H 128.2(8) . . ?
C3G N1G C4G 121.1(8) . . ?
C1G N1G C4G 129.1(8) . . ?
C4H N1G C4G 4.0(13) . . ?
C1G N2G C2G 109.1(6) . . ?
C1G N2G B1G 129.1(5) . . ?
C2G N2G B1G 121.1(6) . . ?
C8G N3G C10G 109.7(5) . . ?
C8G N3G C11G 124.9(7) . . ?
C10G N3G C11G 124.7(7) . . ?
C8G N3G C11H 128.5(7) . . ?
C10G N3G C11H 121.7(8) . . ?
C11G N3G C11H 9.5(11) . . ?
C8G N4G C9G 109.1(5) . . ?
C8G N4G B1G 128.9(5) . . ?
C9G N4G B1G 121.4(5) . . ?
C3I N1I C1I 109.9(5) . . ?
C3I N1I C4I 120.8(5) . . ?
C1I N1I C4I 129.3(4) . . ?
C1I N2I C2I 109.3(5) . . ?
C1I N2I B1I 132.1(5) . . ?
C2I N2I B1I 118.4(5) . . ?
C8I N3I C10I 108.9(5) . . ?
C8I N3I C11J 130.8(8) . . ?
C10I N3I C11J 120.1(8) . . ?
C8I N3I C11I 126.2(7) . . ?
C10I N3I C11I 124.9(7) . . ?
C11J N3I C11I 5.9(11) . . ?
C8I N4I C9I 110.8(5) . . ?
C8I N4I B1I 129.9(5) . . ?
C9I N4I B1I 118.3(6) . . ?
C1K N1K C3K 109.8(4) . . ?
C1K N1K C4K 123.7(11) . . ?
C3K N1K C4K 126.1(11) . . ?
C1K N1K C4L 129.9(5) . . ?
C3K N1K C4L 120.2(6) . . ?
C4K N1K C4L 6.9(13) . . ?
C1K N2K C2K 109.4(5) . . ?
C1K N2K B1K 130.0(4) . . ?
C2K N2K B1K 119.8(5) . . ?
C8K N3K C10K 109.6(5) . . ?
C8K N3K C11L 130.4(9) . . ?
C10K N3K C11L 119.5(9) . . ?
C8K N3K C11K 127.5(6) . . ?
C10K N3K C11K 122.8(6) . . ?
C11L N3K C11K 5.6(11) . . ?
C8K N4K C9K 110.2(5) . . ?
C8K N4K B1K 129.0(4) . . ?
C9K N4K B1K 120.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 1014796'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 B2 Co N8'
_chemical_formula_sum            'C28 H48 B2 Co N8'
_chemical_formula_weight         577.29

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'
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   '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                   29.1539(10)
_cell_length_b                   17.0356(6)
_cell_length_c                   20.1403(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2400(10)
_cell_angle_gamma                90.00
_cell_volume                     9651.0(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    65346
_cell_measurement_theta_min      0.72
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3708
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65346
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.72
_diffrn_reflns_theta_max         27.52
_reflns_number_total             22153
_reflns_number_gt                12977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0827P)²+5.1320P] where P=(Fo²+2Fc²)/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         22153
_refine_ls_number_parameters     1192
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.019
_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
B1 B 0.15255(18) 0.3413(3) 0.0860(2) 0.0624(11) Uani 1 1 d . . .
H1A H 0.1230 0.3583 0.0546 0.075 Uiso 1 1 calc R . .
H1B H 0.1787 0.3562 0.0673 0.075 Uiso 1 1 calc R . .
B2 B 0.01451(18) 0.2130(3) 0.2529(3) 0.0684(13) Uani 1 1 d . . .
H2A H 0.0449 0.2009 0.2847 0.082 Uiso 1 1 calc R . .
H2B H -0.0106 0.1955 0.2728 0.082 Uiso 1 1 calc R . .
B3 B 0.31829(19) 0.5887(3) 0.1955(3) 0.0810(16) Uani 1 1 d . . .
H3A H 0.3445 0.5715 0.2333 0.097 Uiso 1 1 calc R . .
H3B H 0.3038 0.5423 0.1706 0.097 Uiso 1 1 calc R . .
B4 B 0.1829(2) 0.8844(3) 0.0101(4) 0.105(2) Uani 1 1 d . . .
H4A H 0.1583 0.9047 0.0298 0.126 Uiso 1 1 calc R . .
H4B H 0.1809 0.9131 -0.0322 0.126 Uiso 1 1 calc R . .
B5 B 0.3542(2) 0.3852(3) 0.5045(3) 0.0779(15) Uani 1 1 d . . .
H5A H 0.3741 0.3879 0.5513 0.094 Uiso 1 1 calc R . .
H5B H 0.3277 0.4208 0.5010 0.094 Uiso 1 1 calc R . .
B6 B 0.4695(2) 0.1222(4) 0.3502(3) 0.092 Uani 1 1 d U . .
H6A H 0.4957 0.1410 0.3333 0.110 Uiso 1 1 calc R . .
H6B H 0.4666 0.0662 0.3411 0.110 Uiso 1 1 calc R . .
C1 C 0.13117(13) 0.2143(2) 0.14071(19) 0.0548(9) Uani 1 1 d . . .
C2 C 0.13630(11) 0.3502(2) 0.20541(17) 0.0478(8) Uani 1 1 d . . .
C3 C 0.03297(12) 0.3388(2) 0.19585(17) 0.0489(8) Uani 1 1 d . . .
C4 C 0.03034(13) 0.2018(2) 0.1331(2) 0.0586(9) Uani 1 1 d . . .
C5 C 0.17517(17) 0.1291(3) 0.0989(3) 0.0884(14) Uani 1 1 d . . .
H5 H 0.1892 0.0826 0.0900 0.106 Uiso 1 1 calc R . .
C6 C 0.17854(15) 0.2001(3) 0.0697(2) 0.0777(13) Uani 1 1 d . . .
H6 H 0.1953 0.2114 0.0374 0.093 Uiso 1 1 calc R . .
C7 C 0.19140(13) 0.4350(2) 0.1881(2) 0.0629(10) Uani 1 1 d . A .
H7 H 0.2104 0.4632 0.1661 0.075 Uiso 1 1 d R . .
C18 C 0.1385(3) 0.2956(3) 0.3448(2) 0.128(3) Uani 1 1 d . A 1
H18A H 0.1121 0.2803 0.3074 0.192 Uiso 1 1 calc R A 1
H18B H 0.1300 0.2900 0.3875 0.192 Uiso 1 1 calc R A 1
H18C H 0.1653 0.2626 0.3454 0.192 Uiso 1 1 calc R A 1
C9 C -0.01949(15) 0.4213(3) 0.2246(2) 0.0769(12) Uani 1 1 d . . .
H9 H -0.0369 0.4662 0.2280 0.092 Uiso 1 1 calc R . .
C10 C -0.02159(15) 0.3526(3) 0.2557(2) 0.0803(13) Uani 1 1 d . . .
H10 H -0.0411 0.3409 0.2843 0.096 Uiso 1 1 calc R . .
C11 C -0.02266(15) 0.1148(3) 0.1539(3) 0.0770(12) Uani 1 1 d . . .
H11 H -0.0409 0.0859 0.1767 0.092 Uiso 1 1 calc R . .
C12 C -0.02336(15) 0.1080(3) 0.0873(3) 0.0786(13) Uani 1 1 d . . .
H12 H -0.0418 0.0730 0.0560 0.094 Uiso 1 1 calc R . .
C13 C 0.14101(14) 0.0737(2) 0.1886(3) 0.0730(12) Uani 1 1 d . . .
C14 C 0.18647(18) 0.0262(3) 0.2107(3) 0.121(2) Uani 1 1 d . . .
H14A H 0.1905 -0.0040 0.1723 0.182 Uiso 1 1 calc R . .
H14B H 0.1846 -0.0086 0.2474 0.182 Uiso 1 1 calc R . .
H14C H 0.2130 0.0610 0.2262 0.182 Uiso 1 1 calc R . .
C15 C 0.10124(19) 0.0189(3) 0.1514(3) 0.118(2) Uani 1 1 d . . .
H15A H 0.0712 0.0448 0.1453 0.177 Uiso 1 1 calc R . .
H15B H 0.1018 -0.0279 0.1782 0.177 Uiso 1 1 calc R . .
H15C H 0.1057 0.0053 0.1073 0.177 Uiso 1 1 calc R . .
C16 C 0.1287(2) 0.1073(3) 0.2514(3) 0.1112(19) Uani 1 1 d . . .
H16A H 0.1556 0.1352 0.2790 0.167 Uiso 1 1 calc R . .
H16B H 0.1203 0.0654 0.2778 0.167 Uiso 1 1 calc R . .
H16C H 0.1023 0.1427 0.2370 0.167 Uiso 1 1 calc R . .
C17 C 0.15074(14) 0.3773(3) 0.33585(18) 0.0636(10) Uani 1 1 d . . .
C19 C 0.19583(17) 0.4005(4) 0.3898(2) 0.1031(18) Uani 1 1 d . A .
H19A H 0.2211 0.3654 0.3874 0.155 Uiso 1 1 calc R . .
H19B H 0.1904 0.3976 0.4347 0.155 Uiso 1 1 calc R . .
H19C H 0.2045 0.4532 0.3812 0.155 Uiso 1 1 calc R . .
C20 C 0.1112(2) 0.4322(4) 0.3451(3) 0.125(2) Uani 1 1 d . A .
H20A H 0.1203 0.4857 0.3407 0.187 Uiso 1 1 calc R . .
H20B H 0.1063 0.4243 0.3899 0.187 Uiso 1 1 calc R . .
H20C H 0.0824 0.4209 0.3106 0.187 Uiso 1 1 calc R . .
C21 C 0.02323(12) 0.4759(2) 0.14035(19) 0.0557(9) Uani 1 1 d . . .
C22 C 0.06714(14) 0.5227(3) 0.1766(2) 0.0721(11) Uani 1 1 d . . .
H22A H 0.0632 0.5430 0.2192 0.108 Uiso 1 1 calc R . .
H22B H 0.0714 0.5654 0.1478 0.108 Uiso 1 1 calc R . .
H22C H 0.0946 0.4892 0.1858 0.108 Uiso 1 1 calc R . .
C23 C -0.01918(14) 0.5322(3) 0.1198(2) 0.0809(13) Uani 1 1 d . . .
H23A H -0.0477 0.5028 0.1004 0.121 Uiso 1 1 calc R . .
H23B H -0.0140 0.5689 0.0863 0.121 Uiso 1 1 calc R . .
H23C H -0.0224 0.5602 0.1597 0.121 Uiso 1 1 calc R . .
C24 C 0.03095(16) 0.4381(2) 0.0763(2) 0.0734(12) Uani 1 1 d . . .
H24A H 0.0583 0.4045 0.0886 0.110 Uiso 1 1 calc R . .
H24B H 0.0360 0.4782 0.0454 0.110 Uiso 1 1 calc R . .
H24C H 0.0035 0.4077 0.0541 0.110 Uiso 1 1 calc R . .
C25 C 0.01055(14) 0.1791(3) 0.0010(2) 0.0718(12) Uani 1 1 d U . .
C26 C 0.0510(3) 0.2396(7) -0.0042(5) 0.083(3) Uani 0.60 1 d P B 1
H26A H 0.0433 0.2622 -0.0495 0.124 Uiso 0.60 1 d PR B 1
H26B H 0.0809 0.2127 0.0041 0.124 Uiso 0.60 1 d PR B 1
H26C H 0.0532 0.2805 0.0293 0.124 Uiso 0.60 1 d PR B 1
C27 C -0.0365(4) 0.2240(7) -0.0373(5) 0.112(3) Uani 0.60 1 d PU B 1
H27A H -0.0636 0.1909 -0.0401 0.168 Uiso 0.60 1 d PR B 1
H27B H -0.0350 0.2380 -0.0828 0.168 Uiso 0.60 1 d PR B 1
H27C H -0.0393 0.2707 -0.0120 0.168 Uiso 0.60 1 d PR B 1
C28 C 0.0485(5) 0.1169(9) -0.0088(8) 0.119(5) Uani 0.45 1 d PU B 1
H28A H 0.0538 0.1232 -0.0536 0.178 Uiso 0.45 1 calc PR B 1
H28B H 0.0369 0.0649 -0.0047 0.178 Uiso 0.45 1 calc PR B 1
H28C H 0.0778 0.1248 0.0258 0.178 Uiso 0.45 1 calc PR B 1
C26' C 0.0262(6) 0.2526(10) -0.0037(8) 0.083(4) Uani 0.40 1 d PU B 2
H26D H 0.0019 0.2896 -0.0011 0.124 Uiso 0.40 1 d PR B 2
H26E H 0.0342 0.2589 -0.0467 0.124 Uiso 0.40 1 d PR B 2
H26F H 0.0539 0.2616 0.0336 0.124 Uiso 0.40 1 d PR B 2
C27' C -0.0358(5) 0.1560(11) -0.0467(7) 0.106(4) Uani 0.40 1 d PU B 2
H27D H -0.0613 0.1762 -0.0297 0.160 Uiso 0.40 1 calc PR B 2
H27E H -0.0379 0.0998 -0.0494 0.160 Uiso 0.40 1 calc PR B 2
H27F H -0.0381 0.1772 -0.0916 0.160 Uiso 0.40 1 calc PR B 2
C28' C 0.0142(5) 0.1072(7) -0.0396(6) 0.117(4) Uani 0.55 1 d P B 2
H28D H 0.0179 0.1220 -0.0839 0.176 Uiso 0.55 1 calc PR B 2
H28E H -0.0141 0.0763 -0.0454 0.176 Uiso 0.55 1 calc PR B 2
H28F H 0.0413 0.0769 -0.0155 0.176 Uiso 0.55 1 calc PR B 2
C29 C 0.24588(11) 0.6823(2) 0.19402(17) 0.0480(8) Uani 1 1 d . . .
C30 C 0.31441(12) 0.6894(2) 0.09565(17) 0.0495(8) Uani 1 1 d . . .
C31 C 0.25910(12) 0.8585(2) 0.11279(18) 0.0525(8) Uani 1 1 d . . .
C32 C 0.19253(12) 0.7305(2) 0.02034(18) 0.0504(8) Uani 1 1 d . . .
C33 C 0.23831(15) 0.6476(3) 0.29889(19) 0.0669(11) Uani 1 1 d . . .
H33 H 0.2269 0.6442 0.3378 0.080 Uiso 1 1 calc R . .
C34 C 0.27582(15) 0.6106(2) 0.28884(18) 0.0602(10) Uani 1 1 d . . .
H34 H 0.2955 0.5764 0.3196 0.072 Uiso 1 1 calc R . .
C35 C 0.38394(14) 0.6317(3) 0.1413(2) 0.0816(14) Uani 1 1 d . . .
H35 H 0.4075 0.6024 0.1712 0.098 Uiso 1 1 calc R . .
C36 C 0.38904(14) 0.6705(3) 0.0873(2) 0.0800(13) Uani 1 1 d . . .
H36 H 0.4163 0.6727 0.0714 0.096 Uiso 1 1 calc R . .
C37 C 0.28931(17) 0.9802(3) 0.1134(2) 0.0809(13) Uani 1 1 d . . .
H37 H 0.3091 1.0235 0.1256 0.097 Uiso 1 1 calc R . .
C38 C 0.25039(17) 0.9756(2) 0.0606(2) 0.0751(12) Uani 1 1 d . . .
H38 H 0.2382 1.0155 0.0294 0.090 Uiso 1 1 calc R . .
C39 C 0.13261(13) 0.7804(3) -0.0601(2) 0.0683(11) Uani 1 1 d . . .
H39 H 0.1123 0.8168 -0.0873 0.082 Uiso 1 1 calc R . .
C40 C 0.12810(14) 0.7029(3) -0.0654(2) 0.0718(11) Uani 1 1 d . . .
H40 H 0.1042 0.6754 -0.0962 0.086 Uiso 1 1 calc R . .
C41 C 0.17659(13) 0.7423(2) 0.2346(2) 0.0602(10) Uani 1 1 d . . .
C42 C 0.13833(17) 0.6920(3) 0.2511(4) 0.117(2) Uani 1 1 d . . .
H42A H 0.1090 0.7208 0.2414 0.175 Uiso 1 1 calc R . .
H42B H 0.1476 0.6778 0.2989 0.175 Uiso 1 1 calc R . .
H42C H 0.1340 0.6453 0.2235 0.175 Uiso 1 1 calc R . .
C43 C 0.15998(18) 0.7769(4) 0.1644(3) 0.111(2) Uani 1 1 d . . .
H43A H 0.1840 0.8113 0.1562 0.166 Uiso 1 1 calc R . .
H43B H 0.1313 0.8062 0.1609 0.166 Uiso 1 1 calc R . .
H43C H 0.1539 0.7357 0.1307 0.166 Uiso 1 1 calc R . .
C44 C 0.18878(19) 0.8084(3) 0.2868(3) 0.1078(19) Uani 1 1 d . . .
H44A H 0.2133 0.8406 0.2771 0.162 Uiso 1 1 calc R . .
H44B H 0.1998 0.7868 0.3323 0.162 Uiso 1 1 calc R . .
H44C H 0.1610 0.8398 0.2842 0.162 Uiso 1 1 calc R . .
C47 C 0.3050(2) 0.8167(4) -0.0125(3) 0.115(2) Uani 1 1 d . C .
H47A H 0.2746 0.8002 -0.0077 0.173 Uiso 1 1 calc R . .
H47B H 0.3010 0.8430 -0.0558 0.173 Uiso 1 1 calc R . .
H47C H 0.3194 0.8519 0.0243 0.173 Uiso 1 1 calc R . .
C45 C 0.33612(15) 0.7470(2) -0.0099(2) 0.0630(10) Uani 1 1 d U . .
C46 C 0.3841(5) 0.7881(9) -0.0140(9) 0.093(4) Uani 0.55(2) 1 d PU C 1
H46A H 0.4089 0.7495 -0.0075 0.139 Uiso 0.55(2) 1 calc PR C 1
H46B H 0.3927 0.8273 0.0213 0.139 Uiso 0.55(2) 1 calc PR C 1
H46C H 0.3796 0.8123 -0.0582 0.139 Uiso 0.55(2) 1 calc PR C 1
C48 C 0.3261(8) 0.6827(8) -0.0615(6) 0.098(5) Uani 0.55(2) 1 d PU C 1
H48A H 0.3246 0.7038 -0.1062 0.147 Uiso 0.55(2) 1 calc PR C 1
H48B H 0.2962 0.6587 -0.0621 0.147 Uiso 0.55(2) 1 calc PR C 1
H48C H 0.3509 0.6441 -0.0497 0.147 Uiso 0.55(2) 1 calc PR C 1
C46' C 0.3755(6) 0.7534(16) -0.0409(10) 0.109(6) Uani 0.45(2) 1 d PU C 2
H46D H 0.3669 0.7879 -0.0799 0.163 Uiso 0.45(2) 1 calc PR C 2
H46E H 0.3830 0.7025 -0.0555 0.163 Uiso 0.45(2) 1 calc PR C 2
H46F H 0.4027 0.7743 -0.0078 0.163 Uiso 0.45(2) 1 calc PR C 2
C48' C 0.2969(8) 0.6996(9) -0.0630(7) 0.087(5) Uani 0.45(2) 1 d PU C 2
H48D H 0.2927 0.7216 -0.1081 0.131 Uiso 0.45(2) 1 calc PR C 2
H48E H 0.2675 0.7024 -0.0502 0.131 Uiso 0.45(2) 1 calc PR C 2
H48F H 0.3066 0.6457 -0.0632 0.131 Uiso 0.45(2) 1 calc PR C 2
C56 C 0.37991(16) 0.8948(4) 0.1847(3) 0.117(2) Uani 1 1 d . D 2
H56A H 0.3818 0.8469 0.1605 0.175 Uiso 1 1 calc R D 2
H56B H 0.4068 0.8987 0.2241 0.175 Uiso 1 1 calc R D 2
H56C H 0.3798 0.9387 0.1548 0.175 Uiso 1 1 calc R D 2
C49 C 0.16975(13) 0.5857(2) -0.0039(2) 0.0599(9) Uani 1 1 d . . .
C50 C 0.13257(17) 0.5616(3) 0.0325(3) 0.0999(17) Uani 1 1 d . . .
H50A H 0.1020 0.5806 0.0071 0.150 Uiso 1 1 calc R . .
H50B H 0.1405 0.5836 0.0780 0.150 Uiso 1 1 calc R . .
H50C H 0.1317 0.5054 0.0354 0.150 Uiso 1 1 calc R . .
C51 C 0.21829(14) 0.5648(2) 0.0403(2) 0.0767(12) Uani 1 1 d . . .
H51A H 0.2213 0.5087 0.0438 0.115 Uiso 1 1 calc R . .
H51B H 0.2225 0.5868 0.0853 0.115 Uiso 1 1 calc R . .
H51C H 0.2421 0.5854 0.0199 0.115 Uiso 1 1 calc R . .
C52 C 0.1614(2) 0.5428(3) -0.0728(3) 0.1028(17) Uani 1 1 d . . .
H52A H 0.1623 0.4871 -0.0650 0.154 Uiso 1 1 calc R . .
H52B H 0.1858 0.5571 -0.0946 0.154 Uiso 1 1 calc R . .
H52C H 0.1309 0.5572 -0.1020 0.154 Uiso 1 1 calc R . .
C53 C 0.33471(13) 0.8951(3) 0.2080(2) 0.0648(10) Uani 1 1 d . . .
C54 C 0.32883(17) 0.8175(3) 0.2419(2) 0.0945(16) Uani 1 1 d . D .
H54A H 0.2980 0.8156 0.2506 0.142 Uiso 1 1 calc R . .
H54B H 0.3529 0.8128 0.2845 0.142 Uiso 1 1 calc R . .
H54C H 0.3318 0.7751 0.2119 0.142 Uiso 1 1 calc R . .
C55 C 0.3351(2) 0.9609(4) 0.2583(3) 0.131(2) Uani 1 1 d . D .
H55A H 0.3458 1.0083 0.2414 0.197 Uiso 1 1 calc R . .
H55B H 0.3562 0.9477 0.3021 0.197 Uiso 1 1 calc R . .
H55C H 0.3036 0.9686 0.2633 0.197 Uiso 1 1 calc R . .
C57 C 0.35323(12) 0.2365(2) 0.46821(17) 0.0528(9) Uani 1 1 d . . .
C58 C 0.41454(13) 0.3742(2) 0.42807(18) 0.0545(9) Uani 1 1 d . . .
C59 C 0.46766(12) 0.1868(2) 0.4678(2) 0.0578(9) Uani 1 1 d . . .
C60 C 0.39362(13) 0.2134(2) 0.32384(19) 0.0573(9) Uani 1 1 d . . .
C61 C 0.28724(16) 0.2050(3) 0.5003(2) 0.0818(13) Uani 1 1 d . . .
H61 H 0.2624 0.1761 0.5089 0.098 Uiso 1 1 calc R . .
C62 C 0.29447(15) 0.2814(3) 0.5101(2) 0.0760(13) Uani 1 1 d . . .
H62 H 0.2755 0.3156 0.5272 0.091 Uiso 1 1 calc R . .
C63 C 0.38460(18) 0.4927(3) 0.4396(3) 0.0847(14) Uani 1 1 d . . .
H63 H 0.3665 0.5321 0.4523 0.102 Uiso 1 1 calc R . .
C64 C 0.41645(19) 0.5017(3) 0.4030(3) 0.0918(15) Uani 1 1 d . . .
H64 H 0.4242 0.5486 0.3849 0.110 Uiso 1 1 calc R . .
C65 C 0.52410(16) 0.1106(3) 0.5334(3) 0.0860(15) Uani 1 1 d . . .
H65 H 0.5454 0.0886 0.5715 0.103 Uiso 1 1 calc R . .
C66 C 0.51740(15) 0.0880(3) 0.4695(3) 0.0812(14) Uani 1 1 d . . .
H66 H 0.5335 0.0473 0.4545 0.097 Uiso 1 1 calc R . .
C67 C 0.4102(2) 0.1457(3) 0.2380(2) 0.0858(14) Uani 1 1 d . . .
H67 H 0.4255 0.1126 0.2140 0.103 Uiso 1 1 calc R . .
C68 C 0.3712(2) 0.1862(3) 0.2117(2) 0.0910(15) Uani 1 1 d . . .
H68 H 0.3540 0.1860 0.1658 0.109 Uiso 1 1 calc R . .
C69 C 0.32699(16) 0.0908(3) 0.4614(2) 0.0750(12) Uani 1 1 d . . .
C70 C 0.3292(2) 0.0462(3) 0.5279(3) 0.1077(18) Uani 1 1 d . . .
H70A H 0.3574 0.0610 0.5624 0.161 Uiso 1 1 calc R . .
H70B H 0.3298 -0.0092 0.5195 0.161 Uiso 1 1 calc R . .
H70C H 0.3017 0.0587 0.5437 0.161 Uiso 1 1 calc R . .
C71 C 0.2828(2) 0.0654(4) 0.4052(3) 0.132(2) Uani 1 1 d . . .
H71A H 0.2547 0.0772 0.4198 0.199 Uiso 1 1 calc R . .
H71B H 0.2843 0.0100 0.3974 0.199 Uiso 1 1 calc R . .
H71C H 0.2818 0.0933 0.3634 0.199 Uiso 1 1 calc R . .
C72 C 0.3713(2) 0.0716(3) 0.4384(3) 0.1062(18) Uani 1 1 d . . .
H72A H 0.3704 0.0993 0.3965 0.159 Uiso 1 1 calc R . .
H72B H 0.3725 0.0162 0.4307 0.159 Uiso 1 1 calc R . .
H72C H 0.3990 0.0874 0.4734 0.159 Uiso 1 1 calc R . .
C73 C 0.47508(16) 0.4208(3) 0.3637(2) 0.0739(12) Uani 1 1 d U . .
C74 C 0.4656(4) 0.4666(8) 0.2969(6) 0.116(4) Uani 0.55 1 d PU E 1
H74A H 0.4892 0.4534 0.2732 0.174 Uiso 0.55 1 calc PR E 1
H74B H 0.4671 0.5218 0.3066 0.174 Uiso 0.55 1 calc PR E 1
H74C H 0.4347 0.4535 0.2684 0.174 Uiso 0.55 1 calc PR E 1
C75 C 0.4851(4) 0.3369(7) 0.3488(6) 0.088(3) Uani 0.50 1 d PU E 1
H75D H 0.5123 0.3350 0.3304 0.133 Uiso 0.50 1 calc PR E 1
H75E H 0.4580 0.3154 0.3160 0.133 Uiso 0.50 1 calc PR E 1
H75F H 0.4914 0.3069 0.3906 0.133 Uiso 0.50 1 calc PR E 1
C76 C 0.5214(4) 0.4549(8) 0.4191(6) 0.095(3) Uani 0.50 1 d PU E 1
H76A H 0.5296 0.4207 0.4583 0.143 Uiso 0.50 1 calc PR E 1
H76B H 0.5146 0.5063 0.4334 0.143 Uiso 0.50 1 calc PR E 1
H76C H 0.5475 0.4578 0.3985 0.143 Uiso 0.50 1 calc PR E 1
C74' C 0.4504(5) 0.4037(9) 0.2884(7) 0.113(4) Uani 0.45 1 d PU E 2
H74D H 0.4726 0.4100 0.2611 0.170 Uiso 0.45 1 calc PR E 2
H74E H 0.4243 0.4395 0.2726 0.170 Uiso 0.45 1 calc PR E 2
H74F H 0.4386 0.3508 0.2841 0.170 Uiso 0.45 1 calc PR E 2
C75' C 0.5032(5) 0.3508(10) 0.3938(8) 0.126(5) Uani 0.50 1 d PU E 2
H75A H 0.5183 0.3603 0.4415 0.190 Uiso 0.50 1 calc PR E 2
H75B H 0.5270 0.3407 0.3698 0.190 Uiso 0.50 1 calc PR E 2
H75C H 0.4825 0.3062 0.3896 0.190 Uiso 0.50 1 calc PR E 2
C76' C 0.5063(5) 0.4903(8) 0.3756(8) 0.125(4) Uani 0.50 1 d PU E 2
H76D H 0.5120 0.5068 0.4227 0.188 Uiso 0.50 1 calc PR E 2
H76E H 0.4914 0.5321 0.3458 0.188 Uiso 0.50 1 calc PR E 2
H76F H 0.5361 0.4773 0.3662 0.188 Uiso 0.50 1 calc PR E 2
C77 C 0.48949(15) 0.2135(3) 0.5967(2) 0.0768(13) Uani 1 1 d . . .
C78 C 0.4461(2) 0.1815(4) 0.6160(3) 0.123(2) Uani 1 1 d . . .
H78A H 0.4185 0.1890 0.5782 0.184 Uiso 1 1 calc R . .
H78B H 0.4421 0.2087 0.6557 0.184 Uiso 1 1 calc R . .
H78C H 0.4505 0.1265 0.6260 0.184 Uiso 1 1 calc R . .
C79 C 0.5334(2) 0.1977(5) 0.6552(3) 0.159(3) Uani 1 1 d . . .
H79A H 0.5262 0.2068 0.6984 0.239 Uiso 1 1 calc R . .
H79B H 0.5586 0.2322 0.6512 0.239 Uiso 1 1 calc R . .
H79C H 0.5432 0.1442 0.6531 0.239 Uiso 1 1 calc R . .
C80 C 0.4829(3) 0.2990(3) 0.5834(3) 0.134(3) Uani 1 1 d . . .
H80A H 0.5099 0.3197 0.5704 0.201 Uiso 1 1 calc R . .
H80B H 0.4799 0.3249 0.6244 0.201 Uiso 1 1 calc R . .
H80C H 0.4547 0.3077 0.5469 0.201 Uiso 1 1 calc R . .
C81 C 0.31744(16) 0.2799(3) 0.2514(2) 0.0743(12) Uani 1 1 d U . .
C82 C 0.3219(4) 0.3479(7) 0.3041(6) 0.083(3) Uani 0.50 1 d PU F 1
H82A H 0.2927 0.3772 0.2940 0.124 Uiso 0.50 1 calc PR F 1
H82B H 0.3475 0.3819 0.3011 0.124 Uiso 0.50 1 calc PR F 1
H82C H 0.3281 0.3266 0.3497 0.124 Uiso 0.50 1 calc PR F 1
C83 C 0.3038(5) 0.3201(9) 0.1812(7) 0.121(4) Uani 0.50 1 d PU F 1
H83D H 0.2994 0.2811 0.1456 0.181 Uiso 0.50 1 calc PR F 1
H83E H 0.3287 0.3554 0.1776 0.181 Uiso 0.50 1 calc PR F 1
H83F H 0.2748 0.3488 0.1762 0.181 Uiso 0.50 1 calc PR F 1
C84 C 0.2733(5) 0.2300(11) 0.2552(13) 0.170(9) Uani 0.50 1 d P F 1
H84A H 0.2801 0.2026 0.2984 0.255 Uiso 0.50 1 calc PR F 1
H84B H 0.2662 0.1928 0.2182 0.255 Uiso 0.50 1 calc PR F 1
H84C H 0.2465 0.2640 0.2515 0.255 Uiso 0.50 1 calc PR F 1
C82' C 0.3064(4) 0.2993(8) 0.3142(5) 0.089(3) Uani 0.50 1 d PU F 2
H82D H 0.3016 0.2519 0.3374 0.134 Uiso 0.50 1 calc PR F 2
H82E H 0.2780 0.3305 0.3046 0.134 Uiso 0.50 1 calc PR F 2
H82F H 0.3323 0.3284 0.3430 0.134 Uiso 0.50 1 calc PR F 2
C83' C 0.3302(5) 0.3489(8) 0.2099(8) 0.123(5) Uani 0.50 1 d PU F 2
H83A H 0.3038 0.3845 0.1973 0.184 Uiso 0.50 1 calc PR F 2
H83B H 0.3374 0.3292 0.1691 0.184 Uiso 0.50 1 calc PR F 2
H83C H 0.3575 0.3760 0.2376 0.184 Uiso 0.50 1 calc PR F 2
C84' C 0.2791(5) 0.2335(10) 0.2048(8) 0.122(5) Uani 0.50 1 d PU F 2
H84D H 0.2749 0.1850 0.2268 0.183 Uiso 0.50 1 calc PR F 2
H84E H 0.2877 0.2226 0.1628 0.183 Uiso 0.50 1 calc PR F 2
H84F H 0.2500 0.2628 0.1947 0.183 Uiso 0.50 1 calc PR F 2
Co1 Co 0.082971(15) 0.27729(3) 0.16905(2) 0.04185(12) Uani 1 1 d . . .
Co2 Co 0.250970(15) 0.73708(3) 0.10486(2) 0.04665(13) Uani 1 1 d . . .
Co3 Co 0.408768(16) 0.25333(3) 0.42397(2) 0.04959(13) Uani 1 1 d . . .
N1 N 0.14753(11) 0.13820(19) 0.14383(18) 0.0661(9) Uani 1 1 d . . .
N2 N 0.15221(11) 0.25191(19) 0.09736(17) 0.0602(8) Uani 1 1 d . . .
N3 N 0.15854(10) 0.37825(17) 0.15860(14) 0.0509(7) Uani 1 1 d . . .
N4 N 0.15799(10) 0.38952(17) 0.26599(14) 0.0521(7) Uani 1 1 d . A .
N5 N 0.01343(10) 0.41324(18) 0.18611(16) 0.0551(7) Uani 1 1 d . . .
N6 N 0.01023(11) 0.30219(19) 0.23795(16) 0.0607(8) Uani 1 1 d . . .
N7 N 0.01009(11) 0.17237(19) 0.18274(17) 0.0656(9) Uani 1 1 d . . .
N8 N 0.00824(11) 0.16255(19) 0.07338(17) 0.0622(8) Uani 1 1 d . B .
N9 N 0.21918(10) 0.69250(17) 0.24041(14) 0.0511(7) Uani 1 1 d . . .
N10 N 0.28082(10) 0.63137(17) 0.22533(14) 0.0512(7) Uani 1 1 d . . .
N11 N 0.33809(10) 0.64130(19) 0.14647(15) 0.0595(8) Uani 1 1 d . . .
N12 N 0.34630(10) 0.70728(19) 0.05855(16) 0.0586(8) Uani 1 1 d . C .
N13 N 0.16562(10) 0.67134(19) -0.01657(15) 0.0537(7) Uani 1 1 d . . .
N14 N 0.17215(10) 0.79783(18) -0.00802(14) 0.0524(7) Uani 1 1 d . . .
N15 N 0.23154(11) 0.90192(18) 0.06055(16) 0.0596(8) Uani 1 1 d . . .
N16 N 0.29444(11) 0.90842(18) 0.14626(15) 0.0567(7) Uani 1 1 d . D .
N17 N 0.32355(11) 0.1763(2) 0.47491(16) 0.0628(8) Uani 1 1 d . . .
N18 N 0.33473(10) 0.3015(2) 0.49072(15) 0.0569(8) Uani 1 1 d . . .
N19 N 0.38363(11) 0.41403(18) 0.45500(16) 0.0605(8) Uani 1 1 d . . .
N20 N 0.43535(12) 0.43030(19) 0.39683(17) 0.0651(8) Uani 1 1 d . E .
N21 N 0.49413(11) 0.1726(2) 0.53406(18) 0.0659(9) Uani 1 1 d . . .
N22 N 0.48278(10) 0.13377(19) 0.42813(18) 0.0641(9) Uani 1 1 d . . .
N23 N 0.42418(11) 0.16144(19) 0.30785(17) 0.0629(8) Uani 1 1 d . . .
N24 N 0.36035(12) 0.2288(2) 0.26343(15) 0.0642(9) Uani 1 1 d . F .
C8 C 0.19132(13) 0.4413(2) 0.2542(2) 0.0640(10) Uani 1 1 d . . .
H8 H 0.2104 0.4747 0.2865 0.077 Uiso 1 1 calc R A .


_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
B1 N2 1.540(5) . ?
B1 N3 1.558(5) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B2 N7 1.548(6) . ?
B2 N6 1.548(6) . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
B3 N11 1.553(6) . ?
B3 N10 1.558(6) . ?
B3 H3A 0.9700 . ?
B3 H3B 0.9700 . ?
B4 N14 1.532(6) . ?
B4 N15 1.541(6) . ?
B4 H4A 0.9700 . ?
B4 H4B 0.9700 . ?
B5 N18 1.533(6) . ?
B5 N19 1.555(6) . ?
B5 H5A 0.9700 . ?
B5 H5B 0.9700 . ?
B6 N23 1.525(6) . ?
B6 N22 1.527(6) . ?
B6 H6A 0.9700 . ?
B6 H6B 0.9700 . ?
C1 N2 1.353(5) . ?
C1 N1 1.377(5) . ?
C1 Co1 1.968(4) . ?
C2 N3 1.363(4) . ?
C2 N4 1.390(4) . ?
C2 Co1 1.974(3) . ?
C3 N6 1.357(4) . ?
C3 N5 1.383(4) . ?
C3 Co1 1.982(3) . ?
C4 N8 1.379(5) . ?
C4 N7 1.382(5) . ?
C4 Co1 1.987(4) . ?
C5 C6 1.360(7) . ?
C5 N1 1.369(5) . ?
C5 H5 0.9300 . ?
C6 N2 1.380(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.336(5) . ?
C7 N3 1.380(4) . ?
C7 H7 0.9300 . ?
C18 C17 1.460(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 C10 1.337(6) . ?
C9 N5 1.389(5) . ?
C9 H9 0.9300 . ?
C10 N6 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.341(6) . ?
C11 N7 1.386(5) . ?
C11 H11 0.9300 . ?
C12 N8 1.388(5) . ?
C12 H12 0.9300 . ?
C13 N1 1.466(5) . ?
C13 C16 1.514(7) . ?
C13 C14 1.517(6) . ?
C13 C15 1.524(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N4 1.491(5) . ?
C17 C19 1.521(5) . ?
C17 C20 1.533(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N5 1.486(5) . ?
C21 C24 1.510(5) . ?
C21 C22 1.522(5) . ?
C21 C23 1.534(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26' 1.344(16) . ?
C25 C28' 1.492(10) . ?
C25 N8 1.504(5) . ?
C25 C27' 1.490(13) . ?
C25 C28 1.580(14) . ?
C25 C27 1.582(10) . ?
C25 C26 1.591(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 H26E 0.9262 . ?
C26 H26F 0.8335 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26' H26A 1.1701 . ?
C26' H26C 1.0070 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27A 1.0409 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 N10 1.361(4) . ?
C29 N9 1.375(4) . ?
C29 Co2 2.063(3) . ?
C30 N11 1.351(4) . ?
C30 N12 1.371(4) . ?
C30 Co2 2.073(3) . ?
C31 N15 1.362(4) . ?
C31 N16 1.369(4) . ?
C31 Co2 2.083(4) . ?
C32 N14 1.347(4) . ?
C32 N13 1.371(4) . ?
C32 Co2 2.071(3) . ?
C33 C34 1.323(5) . ?
C33 N9 1.392(5) . ?
C33 H33 0.9300 . ?
C34 N10 1.371(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.315(6) . ?
C35 N11 1.378(4) . ?
C35 H35 0.9300 . ?
C36 N12 1.379(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.338(6) . ?
C37 N16 1.380(5) . ?
C37 H37 0.9300 . ?
C38 N15 1.370(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.327(6) . ?
C39 N14 1.372(5) . ?
C39 H39 0.9300 . ?
C40 N13 1.374(5) . ?
C40 H40 0.9300 . ?
C41 N9 1.482(5) . ?
C41 C43 1.492(6) . ?
C41 C42 1.511(6) . ?
C41 C44 1.519(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C47 C45 1.487(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C45 C46' 1.449(16) . ?
C45 C48 1.486(12) . ?
C45 N12 1.493(5) . ?
C45 C48' 1.568(13) . ?
C45 C46 1.585(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C56 C53 1.511(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C49 N13 1.481(5) . ?
C49 C51 1.503(5) . ?
C49 C50 1.516(6) . ?
C49 C52 1.530(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 N16 1.487(5) . ?
C53 C55 1.508(7) . ?
C53 C54 1.517(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 N18 1.361(5) . ?
C57 N17 1.371(5) . ?
C57 Co3 2.063(4) . ?
C58 N19 1.351(4) . ?
C58 N20 1.371(5) . ?
C58 Co3 2.065(4) . ?
C59 N22 1.354(5) . ?
C59 N21 1.377(5) . ?
C59 Co3 2.053(4) . ?
C60 N23 1.354(5) . ?
C60 N24 1.367(5) . ?
C60 Co3 2.063(4) . ?
C61 C62 1.325(7) . ?
C61 N17 1.380(5) . ?
C61 H61 0.9300 . ?
C62 N18 1.374(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.339(6) . ?
C63 N19 1.377(5) . ?
C63 H63 0.9300 . ?
C64 N20 1.354(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.308(7) . ?
C65 N21 1.373(5) . ?
C65 H65 0.9300 . ?
C66 N22 1.371(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.314(7) . ?
C67 N23 1.384(5) . ?
C67 H67 0.9300 . ?
C68 N24 1.374(5) . ?
C68 H68 0.9300 . ?
C69 N17 1.489(5) . ?
C69 C72 1.518(6) . ?
C69 C71 1.537(6) . ?
C69 C70 1.527(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C75' 1.483(15) . ?
C73 C76' 1.474(13) . ?
C73 N20 1.490(5) . ?
C73 C75 1.505(12) . ?
C73 C74 1.517(11) . ?
C73 C74' 1.527(14) . ?
C73 C76 1.617(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75D 0.9600 . ?
C75 H75E 0.9600 . ?
C75 H75F 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C74' H74D 0.9600 . ?
C74' H74E 0.9600 . ?
C74' H74F 0.9600 . ?
C75' H75A 0.9600 . ?
C75' H75B 0.9600 . ?
C75' H75C 0.9600 . ?
C76' H76D 0.9600 . ?
C76' H76E 0.9600 . ?
C76' H76F 0.9600 . ?
C77 N21 1.479(6) . ?
C77 C80 1.484(7) . ?
C77 C79 1.519(6) . ?
C77 C78 1.517(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82' 1.424(11) . ?
C81 C84' 1.483(15) . ?
C81 N24 1.490(6) . ?
C81 C83' 1.544(13) . ?
C81 C83 1.527(13) . ?
C81 C82 1.553(11) . ?
C81 C84 1.561(14) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83D 0.9600 . ?
C83 H83E 0.9600 . ?
C83 H83F 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C82' H82D 0.9600 . ?
C82' H82E 0.9600 . ?
C82' H82F 0.9600 . ?
C83' H83A 0.9600 . ?
C83' H83B 0.9600 . ?
C83' H83C 0.9600 . ?
C84' H84D 0.9600 . ?
C84' H84E 0.9600 . ?
C84' H84F 0.9600 . ?
N4 C8 1.379(5) . ?
C8 H8 0.9300 . ?

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 B1 N3 105.3(3) . . ?
N2 B1 H1A 110.7 . . ?
N3 B1 H1A 110.7 . . ?
N2 B1 H1B 110.7 . . ?
N3 B1 H1B 110.7 . . ?
H1A B1 H1B 108.8 . . ?
N7 B2 N6 106.2(3) . . ?
N7 B2 H2A 110.5 . . ?
N6 B2 H2A 110.5 . . ?
N7 B2 H2B 110.5 . . ?
N6 B2 H2B 110.5 . . ?
H2A B2 H2B 108.7 . . ?
N11 B3 N10 113.0(3) . . ?
N11 B3 H3A 109.0 . . ?
N10 B3 H3A 109.0 . . ?
N11 B3 H3B 109.0 . . ?
N10 B3 H3B 109.0 . . ?
H3A B3 H3B 107.8 . . ?
N14 B4 N15 116.0(4) . . ?
N14 B4 H4A 108.3 . . ?
N15 B4 H4A 108.3 . . ?
N14 B4 H4B 108.3 . . ?
N15 B4 H4B 108.3 . . ?
H4A B4 H4B 107.4 . . ?
N18 B5 N19 114.8(3) . . ?
N18 B5 H5A 108.6 . . ?
N19 B5 H5A 108.6 . . ?
N18 B5 H5B 108.6 . . ?
N19 B5 H5B 108.6 . . ?
H5A B5 H5B 107.6 . . ?
N23 B6 N22 117.8(3) . . ?
N23 B6 H6A 107.8 . . ?
N22 B6 H6A 107.8 . . ?
N23 B6 H6B 107.8 . . ?
N22 B6 H6B 107.8 . . ?
H6A B6 H6B 107.2 . . ?
N2 C1 N1 105.4(3) . . ?
N2 C1 Co1 114.1(3) . . ?
N1 C1 Co1 139.9(3) . . ?
N3 C2 N4 104.4(3) . . ?
N3 C2 Co1 115.8(2) . . ?
N4 C2 Co1 139.6(3) . . ?
N6 C3 N5 105.0(3) . . ?
N6 C3 Co1 116.3(3) . . ?
N5 C3 Co1 138.7(3) . . ?
N8 C4 N7 105.4(3) . . ?
N8 C4 Co1 140.4(3) . . ?
N7 C4 Co1 114.0(3) . . ?
C6 C5 N1 107.9(4) . . ?
C6 C5 H5 126.1 . . ?
N1 C5 H5 126.1 . . ?
C5 C6 N2 106.4(4) . . ?
C5 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C8 C7 N3 107.7(3) . . ?
C8 C7 H7 126.2 . . ?
N3 C7 H7 126.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C10 C9 N5 107.4(4) . . ?
C10 C9 H9 126.3 . . ?
N5 C9 H9 126.3 . . ?
C9 C10 N6 107.9(4) . . ?
C9 C10 H10 126.1 . . ?
N6 C10 H10 126.1 . . ?
C12 C11 N7 107.9(4) . . ?
C12 C11 H11 126.1 . . ?
N7 C11 H11 126.1 . . ?
C11 C12 N8 108.0(4) . . ?
C11 C12 H12 126.0 . . ?
N8 C12 H12 126.0 . . ?
N1 C13 C16 109.2(3) . . ?
N1 C13 C14 109.6(4) . . ?
C16 C13 C14 109.8(5) . . ?
N1 C13 C15 111.2(4) . . ?
C16 C13 C15 109.0(4) . . ?
C14 C13 C15 108.1(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N4 110.5(3) . . ?
C18 C17 C19 110.7(4) . . ?
N4 C17 C19 109.1(3) . . ?
C18 C17 C20 110.5(5) . . ?
N4 C17 C20 109.1(4) . . ?
C19 C17 C20 106.9(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C24 108.7(3) . . ?
N5 C21 C22 110.7(3) . . ?
C24 C21 C22 109.7(3) . . ?
N5 C21 C23 110.1(3) . . ?
C24 C21 C23 109.0(3) . . ?
C22 C21 C23 108.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26' C25 C28' 130.7(9) . . ?
C26' C25 N8 110.2(7) . . ?
C28' C25 N8 113.9(6) . . ?
C26' C25 C27' 117.9(10) . . ?
C28' C25 C27' 67.3(8) . . ?
N8 C25 C27' 108.1(7) . . ?
C26' C25 C28 110.7(10) . . ?
C28' C25 C28 39.4(6) . . ?
N8 C25 C28 101.9(7) . . ?
C27' C25 C28 106.8(9) . . ?
C26' C25 C27 77.4(9) . . ?
C28' C25 C27 108.0(7) . . ?
N8 C25 C27 108.0(5) . . ?
C27' C25 C27 44.8(7) . . ?
C28 C25 C27 143.9(8) . . ?
C26' C25 C26 28.4(8) . . ?
C28' C25 C26 109.6(7) . . ?
N8 C25 C26 114.1(4) . . ?
C27' C25 C26 133.7(8) . . ?
C28 C25 C26 82.6(7) . . ?
C27 C25 C26 102.5(7) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.8 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26E 94.0 . . ?
H26A C26 H26E 17.6 . . ?
H26B C26 H26E 124.6 . . ?
H26C C26 H26E 108.2 . . ?
C25 C26 H26F 97.4 . . ?
H26A C26 H26F 129.2 . . ?
H26B C26 H26F 100.7 . . ?
H26C C26 H26F 19.9 . . ?
H26E C26 H26F 125.9 . . ?
C25 C27 H27A 109.8 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.1 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
C25 C26' H26A 114.1 . . ?
C25 C26' H26C 128.0 . . ?
H26A C26' H26C 91.8 . . ?
C25 C26' H26D 109.8 . . ?
H26A C26' H26D 115.2 . . ?
H26C C26' H26D 96.6 . . ?
C25 C26' H26E 109.6 . . ?
H26A C26' H26E 10.9 . . ?
H26C C26' H26E 101.9 . . ?
H26D C26' H26E 109.5 . . ?
C25 C26' H26F 109.0 . . ?
H26A C26' H26F 98.6 . . ?
H26C C26' H26F 19.3 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25 C27' H27A 111.8 . . ?
C25 C27' H27D 109.5 . . ?
C25 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25 C28' H28D 109.5 . . ?
C25 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C25 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
N10 C29 N9 104.7(3) . . ?
N10 C29 Co2 118.4(2) . . ?
N9 C29 Co2 135.8(2) . . ?
N11 C30 N12 105.3(3) . . ?
N11 C30 Co2 117.4(2) . . ?
N12 C30 Co2 135.3(3) . . ?
N15 C31 N16 104.9(3) . . ?
N15 C31 Co2 116.6(3) . . ?
N16 C31 Co2 135.3(3) . . ?
N14 C32 N13 105.7(3) . . ?
N14 C32 Co2 118.6(3) . . ?
N13 C32 Co2 135.7(3) . . ?
C34 C33 N9 107.2(3) . . ?
C34 C33 H33 126.4 . . ?
N9 C33 H33 126.4 . . ?
C33 C34 N10 108.4(3) . . ?
C33 C34 H34 125.8 . . ?
N10 C34 H34 125.8 . . ?
C36 C35 N11 109.0(4) . . ?
C36 C35 H35 125.5 . . ?
N11 C35 H35 125.5 . . ?
C35 C36 N12 106.8(4) . . ?
C35 C36 H36 126.6 . . ?
N12 C36 H36 126.6 . . ?
C38 C37 N16 107.0(4) . . ?
C38 C37 H37 126.5 . . ?
N16 C37 H37 126.5 . . ?
C37 C38 N15 108.1(4) . . ?
C37 C38 H38 126.0 . . ?
N15 C38 H38 126.0 . . ?
C40 C39 N14 108.8(3) . . ?
C40 C39 H39 125.6 . . ?
N14 C39 H39 125.6 . . ?
C39 C40 N13 106.8(4) . . ?
C39 C40 H40 126.6 . . ?
N13 C40 H40 126.6 . . ?
N9 C41 C43 110.9(3) . . ?
N9 C41 C42 108.0(3) . . ?
C43 C41 C42 111.0(4) . . ?
N9 C41 C44 109.3(3) . . ?
C43 C41 C44 108.8(4) . . ?
C42 C41 C44 108.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46' C45 C47 117.9(10) . . ?
C46' C45 C48 77.7(9) . . ?
C47 C45 C48 123.9(9) . . ?
C46' C45 N12 116.4(8) . . ?
C47 C45 N12 111.5(3) . . ?
C48 C45 N12 105.5(6) . . ?
C46' C45 C48' 105.2(9) . . ?
C47 C45 C48' 93.4(9) . . ?
C48 C45 C48' 33.7(6) . . ?
N12 C45 C48' 109.2(6) . . ?
C46' C45 C46 30.0(8) . . ?
C47 C45 C46 100.5(6) . . ?
C48 C45 C46 107.7(7) . . ?
N12 C45 C46 106.5(6) . . ?
C48' C45 C46 133.3(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C45 C46' H46D 109.5 . . ?
C45 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45 C48' H48D 109.5 . . ?
C45 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C45 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N13 C49 C51 110.9(3) . . ?
N13 C49 C50 108.3(3) . . ?
C51 C49 C50 109.3(4) . . ?
N13 C49 C52 109.2(3) . . ?
C51 C49 C52 108.9(4) . . ?
C50 C49 C52 110.2(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 C55 108.3(4) . . ?
N16 C53 C56 107.6(3) . . ?
C55 C53 C56 110.9(5) . . ?
N16 C53 C54 110.6(3) . . ?
C55 C53 C54 109.2(4) . . ?
C56 C53 C54 110.3(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N18 C57 N17 105.1(3) . . ?
N18 C57 Co3 117.1(3) . . ?
N17 C57 Co3 137.2(3) . . ?
N19 C58 N20 104.8(3) . . ?
N19 C58 Co3 117.5(3) . . ?
N20 C58 Co3 135.9(3) . . ?
N22 C59 N21 105.5(3) . . ?
N22 C59 Co3 118.7(3) . . ?
N21 C59 Co3 134.9(3) . . ?
N23 C60 N24 105.7(3) . . ?
N23 C60 Co3 117.6(3) . . ?
N24 C60 Co3 136.6(3) . . ?
C62 C61 N17 107.2(4) . . ?
C62 C61 H61 126.4 . . ?
N17 C61 H61 126.4 . . ?
C61 C62 N18 108.5(4) . . ?
C61 C62 H62 125.8 . . ?
N18 C62 H62 125.8 . . ?
C64 C63 N19 107.1(4) . . ?
C64 C63 H63 126.5 . . ?
N19 C63 H63 126.5 . . ?
C63 C64 N20 107.8(4) . . ?
C63 C64 H64 126.1 . . ?
N20 C64 H64 126.1 . . ?
C66 C65 N21 107.8(4) . . ?
C66 C65 H65 126.1 . . ?
N21 C65 H65 126.1 . . ?
C65 C66 N22 109.0(4) . . ?
C65 C66 H66 125.5 . . ?
N22 C66 H66 125.5 . . ?
C68 C67 N23 107.5(4) . . ?
C68 C67 H67 126.3 . . ?
N23 C67 H67 126.3 . . ?
C67 C68 N24 108.6(4) . . ?
C67 C68 H68 125.7 . . ?
N24 C68 H68 125.7 . . ?
N17 C69 C72 111.7(3) . . ?
N17 C69 C71 109.0(4) . . ?
C72 C69 C71 109.3(4) . . ?
N17 C69 C70 108.4(4) . . ?
C72 C69 C70 108.6(4) . . ?
C71 C69 C70 109.8(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75' C73 C76' 109.1(9) . . ?
C75' C73 N20 108.4(6) . . ?
C76' C73 N20 111.1(6) . . ?
C75' C73 C75 37.1(6) . . ?
C76' C73 C75 130.6(8) . . ?
N20 C73 C75 114.0(5) . . ?
C75' C73 C74 136.7(8) . . ?
C76' C73 C74 72.1(8) . . ?
N20 C73 C74 111.2(6) . . ?
C75 C73 C74 108.1(7) . . ?
C75' C73 C74' 108.6(9) . . ?
C76' C73 C74' 115.2(9) . . ?
N20 C73 C74' 104.2(6) . . ?
C75 C73 C74' 71.7(8) . . ?
C74 C73 C74' 44.6(6) . . ?
C75' C73 C76 74.6(8) . . ?
C76' C73 C76 39.7(6) . . ?
N20 C73 C76 105.0(5) . . ?
C75 C73 C76 107.9(7) . . ?
C74 C73 C76 110.6(7) . . ?
C74' C73 C76 147.7(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
C73 C75 H75D 109.5 . . ?
C73 C75 H75E 109.5 . . ?
C73 C75 H75F 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
C73 C74' H74D 109.5 . . ?
C73 C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C73 C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C73 C75' H75A 109.5 . . ?
C73 C75' H75B 109.5 . . ?
H75A C75' H75B 109.5 . . ?
C73 C75' H75C 109.5 . . ?
H75A C75' H75C 109.5 . . ?
H75B C75' H75C 109.5 . . ?
C73 C76' H76D 109.5 . . ?
C73 C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C73 C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
N21 C77 C80 110.2(4) . . ?
N21 C77 C79 109.3(4) . . ?
C80 C77 C79 110.9(5) . . ?
N21 C77 C78 108.5(4) . . ?
C80 C77 C78 108.8(5) . . ?
C79 C77 C78 109.1(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82' C81 C84' 112.2(9) . . ?
C82' C81 N24 111.5(5) . . ?
C84' C81 N24 104.6(7) . . ?
C82' C81 C83' 116.5(9) . . ?
C84' C81 C83' 108.2(9) . . ?
N24 C81 C83' 102.7(6) . . ?
C82' C81 C83 130.9(8) . . ?
C84' C81 C83 71.6(8) . . ?
N24 C81 C83 114.6(7) . . ?
C83' C81 C83 36.7(6) . . ?
C82' C81 C82 38.5(6) . . ?
C84' C81 C82 138.0(8) . . ?
N24 C81 C82 114.1(5) . . ?
C83' C81 C82 79.2(8) . . ?
C83 C81 C82 104.7(8) . . ?
C82' C81 C84 72.6(10) . . ?
C84' C81 C84 41.2(9) . . ?
N24 C81 C84 110.0(8) . . ?
C83' C81 C84 139.6(10) . . ?
C83 C81 C84 105.8(10) . . ?
C82 C81 C84 107.1(10) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C81 C83 H83D 109.5 . . ?
C81 C83 H83E 109.5 . . ?
C81 C83 H83F 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
C81 C82' H82D 109.5 . . ?
C81 C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C81 C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C81 C83' H83A 109.5 . . ?
C81 C83' H83B 109.5 . . ?
H83A C83' H83B 109.5 . . ?
C81 C83' H83C 109.5 . . ?
H83A C83' H83C 109.5 . . ?
H83B C83' H83C 109.5 . . ?
C81 C84' H84D 109.5 . . ?
C81 C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C81 C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C1 Co1 C2 84.14(14) . . ?
C1 Co1 C3 178.32(15) . . ?
C2 Co1 C3 97.50(14) . . ?
C1 Co1 C4 94.76(15) . . ?
C2 Co1 C4 178.64(15) . . ?
C3 Co1 C4 83.60(15) . . ?
C29 Co2 C32 117.34(13) . . ?
C29 Co2 C30 99.84(13) . . ?
C32 Co2 C30 117.78(13) . . ?
C29 Co2 C31 114.52(14) . . ?
C32 Co2 C31 99.73(14) . . ?
C30 Co2 C31 108.04(14) . . ?
C59 Co3 C58 118.87(15) . . ?
C59 Co3 C57 113.61(14) . . ?
C58 Co3 C57 100.73(15) . . ?
C59 Co3 C60 100.27(16) . . ?
C58 Co3 C60 111.20(15) . . ?
C57 Co3 C60 112.70(14) . . ?
C5 N1 C1 109.5(4) . . ?
C5 N1 C13 121.1(4) . . ?
C1 N1 C13 129.3(3) . . ?
C1 N2 C6 110.6(4) . . ?
C1 N2 B1 125.8(3) . . ?
C6 N2 B1 123.2(4) . . ?
C2 N3 C7 110.5(3) . . ?
C2 N3 B1 123.4(3) . . ?
C7 N3 B1 125.5(3) . . ?
C2 N4 C8 109.7(3) . . ?
C2 N4 C17 128.0(3) . . ?
C8 N4 C17 122.2(3) . . ?
C3 N5 C9 109.3(3) . . ?
C3 N5 C21 127.4(3) . . ?
C9 N5 C21 123.2(3) . . ?
C3 N6 C10 110.4(3) . . ?
C3 N6 B2 123.0(3) . . ?
C10 N6 B2 125.9(3) . . ?
C4 N7 C11 109.4(4) . . ?
C4 N7 B2 123.3(3) . . ?
C11 N7 B2 125.6(4) . . ?
C4 N8 C12 109.3(4) . . ?
C4 N8 C25 128.7(3) . . ?
C12 N8 C25 121.5(3) . . ?
C29 N9 C33 109.5(3) . . ?
C29 N9 C41 129.1(3) . . ?
C33 N9 C41 121.5(3) . . ?
C29 N10 C34 110.3(3) . . ?
C29 N10 B3 129.4(3) . . ?
C34 N10 B3 119.8(3) . . ?
C30 N11 C35 109.1(3) . . ?
C30 N11 B3 129.1(3) . . ?
C35 N11 B3 120.7(3) . . ?
C30 N12 C36 109.8(3) . . ?
C30 N12 C45 127.2(3) . . ?
C36 N12 C45 122.1(3) . . ?
C32 N13 C40 109.6(3) . . ?
C32 N13 C49 128.5(3) . . ?
C40 N13 C49 121.5(3) . . ?
C32 N14 C39 109.1(3) . . ?
C32 N14 B4 132.7(3) . . ?
C39 N14 B4 118.0(3) . . ?
C31 N15 C38 110.0(3) . . ?
C31 N15 B4 131.1(4) . . ?
C38 N15 B4 118.5(4) . . ?
C31 N16 C37 110.0(3) . . ?
C31 N16 C53 130.1(3) . . ?
C37 N16 C53 119.9(3) . . ?
C57 N17 C61 109.7(4) . . ?
C57 N17 C69 129.7(3) . . ?
C61 N17 C69 120.6(4) . . ?
C57 N18 C62 109.5(4) . . ?
C57 N18 B5 131.0(3) . . ?
C62 N18 B5 119.0(4) . . ?
C58 N19 C63 110.1(4) . . ?
C58 N19 B5 129.5(3) . . ?
C63 N19 B5 119.9(4) . . ?
C64 N20 C58 110.2(4) . . ?
C64 N20 C73 121.4(4) . . ?
C58 N20 C73 128.3(3) . . ?
C65 N21 C59 108.8(4) . . ?
C65 N21 C77 124.9(4) . . ?
C59 N21 C77 126.2(3) . . ?
C59 N22 C66 108.9(4) . . ?
C59 N22 B6 131.1(4) . . ?
C66 N22 B6 119.9(4) . . ?
C60 N23 C67 109.4(4) . . ?
C60 N23 B6 132.9(3) . . ?
C67 N23 B6 117.7(4) . . ?
C60 N24 C68 108.8(4) . . ?
C60 N24 C81 128.7(3) . . ?
C68 N24 C81 122.4(4) . . ?
C7 C8 N4 107.8(3) . . ?
C7 C8 H8 126.1 . . ?
N4 C8 H8 126.1 . . ?

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
N1 C5 C6 N2 -0.4(5) . . . . ?
N5 C9 C10 N6 1.0(5) . . . . ?
N7 C11 C12 N8 -1.2(5) . . . . ?
N9 C33 C34 N10 0.1(4) . . . . ?
N11 C35 C36 N12 1.7(6) . . . . ?
N16 C37 C38 N15 -0.1(5) . . . . ?
N14 C39 C40 N13 -0.7(5) . . . . ?
N17 C61 C62 N18 0.5(5) . . . . ?
N19 C63 C64 N20 -1.0(6) . . . . ?
N21 C65 C66 N22 -0.8(5) . . . . ?
N23 C67 C68 N24 1.0(6) . . . . ?
N2 C1 Co1 C2 -59.3(3) . . . . ?
N1 C1 Co1 C2 131.4(4) . . . . ?
N2 C1 Co1 C3 108(5) . . . . ?
N1 C1 Co1 C3 -62(5) . . . . ?
N2 C1 Co1 C4 121.5(3) . . . . ?
N1 C1 Co1 C4 -47.8(4) . . . . ?
N3 C2 Co1 C1 58.3(3) . . . . ?
N4 C2 Co1 C1 -128.4(4) . . . . ?
N3 C2 Co1 C3 -121.3(3) . . . . ?
N4 C2 Co1 C3 52.0(4) . . . . ?
N3 C2 Co1 C4 95(6) . . . . ?
N4 C2 Co1 C4 -92(7) . . . . ?
N6 C3 Co1 C1 71(5) . . . . ?
N5 C3 Co1 C1 -111(5) . . . . ?
N6 C3 Co1 C2 -121.6(3) . . . . ?
N5 C3 Co1 C2 55.9(4) . . . . ?
N6 C3 Co1 C4 57.6(3) . . . . ?
N5 C3 Co1 C4 -124.9(4) . . . . ?
N8 C4 Co1 C1 -53.7(5) . . . . ?
N7 C4 Co1 C1 119.7(3) . . . . ?
N8 C4 Co1 C2 -90(7) . . . . ?
N7 C4 Co1 C2 84(7) . . . . ?
N8 C4 Co1 C3 125.9(5) . . . . ?
N7 C4 Co1 C3 -60.7(3) . . . . ?
N10 C29 Co2 C32 128.1(3) . . . . ?
N9 C29 Co2 C32 -65.7(4) . . . . ?
N10 C29 Co2 C30 -0.4(3) . . . . ?
N9 C29 Co2 C30 165.8(3) . . . . ?
N10 C29 Co2 C31 -115.5(3) . . . . ?
N9 C29 Co2 C31 50.7(4) . . . . ?
N14 C32 Co2 C29 121.6(3) . . . . ?
N13 C32 Co2 C29 -55.6(4) . . . . ?
N14 C32 Co2 C30 -119.0(3) . . . . ?
N13 C32 Co2 C30 63.8(4) . . . . ?
N14 C32 Co2 C31 -2.6(3) . . . . ?
N13 C32 Co2 C31 -179.8(3) . . . . ?
N11 C30 Co2 C29 -3.5(3) . . . . ?
N12 C30 Co2 C29 -164.3(4) . . . . ?
N11 C30 Co2 C32 -131.6(3) . . . . ?
N12 C30 Co2 C32 67.5(4) . . . . ?
N11 C30 Co2 C31 116.5(3) . . . . ?
N12 C30 Co2 C31 -44.3(4) . . . . ?
N15 C31 Co2 C29 -134.4(3) . . . . ?
N16 C31 Co2 C29 69.4(4) . . . . ?
N15 C31 Co2 C32 -8.2(3) . . . . ?
N16 C31 Co2 C32 -164.4(4) . . . . ?
N15 C31 Co2 C30 115.4(3) . . . . ?
N16 C31 Co2 C30 -40.9(4) . . . . ?
N22 C59 Co3 C58 -123.3(3) . . . . ?
N21 C59 Co3 C58 68.9(4) . . . . ?
N22 C59 Co3 C57 118.5(3) . . . . ?
N21 C59 Co3 C57 -49.3(4) . . . . ?
N22 C59 Co3 C60 -2.0(3) . . . . ?
N21 C59 Co3 C60 -169.8(4) . . . . ?
N19 C58 Co3 C59 -125.7(3) . . . . ?
N20 C58 Co3 C59 72.3(4) . . . . ?
N19 C58 Co3 C57 -0.9(3) . . . . ?
N20 C58 Co3 C57 -163.0(4) . . . . ?
N19 C58 Co3 C60 118.7(3) . . . . ?
N20 C58 Co3 C60 -43.3(4) . . . . ?
N18 C57 Co3 C59 126.4(3) . . . . ?
N17 C57 Co3 C59 -64.2(4) . . . . ?
N18 C57 Co3 C58 -1.9(3) . . . . ?
N17 C57 Co3 C58 167.5(4) . . . . ?
N18 C57 Co3 C60 -120.5(3) . . . . ?
N17 C57 Co3 C60 49.0(4) . . . . ?
N23 C60 Co3 C59 -4.2(3) . . . . ?
N24 C60 Co3 C59 -179.5(4) . . . . ?
N23 C60 Co3 C58 122.4(3) . . . . ?
N24 C60 Co3 C58 -52.9(4) . . . . ?
N23 C60 Co3 C57 -125.4(3) . . . . ?
N24 C60 Co3 C57 59.4(4) . . . . ?
C6 C5 N1 C1 3.1(5) . . . . ?
C6 C5 N1 C13 -173.9(4) . . . . ?
N2 C1 N1 C5 -4.5(4) . . . . ?
Co1 C1 N1 C5 165.4(4) . . . . ?
N2 C1 N1 C13 172.2(4) . . . . ?
Co1 C1 N1 C13 -18.0(7) . . . . ?
C16 C13 N1 C5 155.3(4) . . . . ?
C14 C13 N1 C5 34.9(6) . . . . ?
C15 C13 N1 C5 -84.5(5) . . . . ?
C16 C13 N1 C1 -21.0(6) . . . . ?
C14 C13 N1 C1 -141.4(5) . . . . ?
C15 C13 N1 C1 99.2(5) . . . . ?
N1 C1 N2 C6 4.2(4) . . . . ?
Co1 C1 N2 C6 -168.6(3) . . . . ?
N1 C1 N2 B1 -168.8(4) . . . . ?
Co1 C1 N2 B1 18.4(5) . . . . ?
C5 C6 N2 C1 -2.4(5) . . . . ?
C5 C6 N2 B1 170.8(4) . . . . ?
N3 B1 N2 C1 38.7(5) . . . . ?
N3 B1 N2 C6 -133.5(4) . . . . ?
N4 C2 N3 C7 -2.2(4) . . . . ?
Co1 C2 N3 C7 173.3(2) . . . . ?
N4 C2 N3 B1 169.1(3) . . . . ?
Co1 C2 N3 B1 -15.4(4) . . . . ?
C8 C7 N3 C2 2.0(4) . . . . ?
C8 C7 N3 B1 -169.2(4) . . . . ?
N2 B1 N3 C2 -40.0(5) . . . . ?
N2 B1 N3 C7 130.1(4) . . . . ?
N3 C2 N4 C8 1.7(4) . . . . ?
Co1 C2 N4 C8 -172.0(3) . . . . ?
N3 C2 N4 C17 -174.4(3) . . . . ?
Co1 C2 N4 C17 11.8(6) . . . . ?
C18 C17 N4 C2 30.4(6) . . . . ?
C19 C17 N4 C2 152.3(4) . . . . ?
C20 C17 N4 C2 -91.3(5) . . . . ?
C18 C17 N4 C8 -145.3(4) . . . . ?
C19 C17 N4 C8 -23.4(5) . . . . ?
C20 C17 N4 C8 93.0(5) . . . . ?
N6 C3 N5 C9 2.2(4) . . . . ?
Co1 C3 N5 C9 -175.4(3) . . . . ?
N6 C3 N5 C21 -175.4(3) . . . . ?
Co1 C3 N5 C21 6.9(6) . . . . ?
C10 C9 N5 C3 -2.0(5) . . . . ?
C10 C9 N5 C21 175.8(4) . . . . ?
C24 C21 N5 C3 35.6(5) . . . . ?
C22 C21 N5 C3 -85.0(4) . . . . ?
C23 C21 N5 C3 155.0(3) . . . . ?
C24 C21 N5 C9 -141.8(4) . . . . ?
C22 C21 N5 C9 97.6(4) . . . . ?
C23 C21 N5 C9 -22.4(5) . . . . ?
N5 C3 N6 C10 -1.7(4) . . . . ?
Co1 C3 N6 C10 176.6(3) . . . . ?
N5 C3 N6 B2 169.3(3) . . . . ?
Co1 C3 N6 B2 -12.4(5) . . . . ?
C9 C10 N6 C3 0.5(5) . . . . ?
C9 C10 N6 B2 -170.2(4) . . . . ?
N7 B2 N6 C3 -44.0(5) . . . . ?
N7 B2 N6 C10 125.5(4) . . . . ?
N8 C4 N7 C11 1.7(4) . . . . ?
Co1 C4 N7 C11 -174.0(3) . . . . ?
N8 C4 N7 B2 -164.2(4) . . . . ?
Co1 C4 N7 B2 20.2(5) . . . . ?
C12 C11 N7 C4 -0.3(5) . . . . ?
C12 C11 N7 B2 165.2(4) . . . . ?
N6 B2 N7 C4 39.2(5) . . . . ?
N6 B2 N7 C11 -124.3(4) . . . . ?
N7 C4 N8 C12 -2.5(4) . . . . ?
Co1 C4 N8 C12 171.3(4) . . . . ?
N7 C4 N8 C25 169.7(4) . . . . ?
Co1 C4 N8 C25 -16.5(7) . . . . ?
C11 C12 N8 C4 2.3(5) . . . . ?
C11 C12 N8 C25 -170.5(4) . . . . ?
C26' C25 N8 C4 -18.3(9) . . . . ?
C28' C25 N8 C4 138.9(7) . . . . ?
C27' C25 N8 C4 -148.4(8) . . . . ?
C28 C25 N8 C4 99.3(8) . . . . ?
C27 C25 N8 C4 -101.1(6) . . . . ?
C26 C25 N8 C4 12.1(7) . . . . ?
C26' C25 N8 C12 153.0(8) . . . . ?
C28' C25 N8 C12 -49.8(7) . . . . ?
C27' C25 N8 C12 22.9(9) . . . . ?
C28 C25 N8 C12 -89.5(7) . . . . ?
C27 C25 N8 C12 70.1(7) . . . . ?
C26 C25 N8 C12 -176.6(5) . . . . ?
N10 C29 N9 C33 -0.1(4) . . . . ?
Co2 C29 N9 C33 -167.5(3) . . . . ?
N10 C29 N9 C41 179.4(3) . . . . ?
Co2 C29 N9 C41 12.0(6) . . . . ?
C34 C33 N9 C29 0.0(4) . . . . ?
C34 C33 N9 C41 -179.6(3) . . . . ?
C43 C41 N9 C29 7.1(6) . . . . ?
C42 C41 N9 C29 129.0(4) . . . . ?
C44 C41 N9 C29 -112.8(4) . . . . ?
C43 C41 N9 C33 -173.5(4) . . . . ?
C42 C41 N9 C33 -51.5(5) . . . . ?
C44 C41 N9 C33 66.6(5) . . . . ?
N9 C29 N10 C34 0.1(4) . . . . ?
Co2 C29 N10 C34 170.2(2) . . . . ?
N9 C29 N10 B3 171.2(4) . . . . ?
Co2 C29 N10 B3 -18.7(5) . . . . ?
C33 C34 N10 C29 -0.2(4) . . . . ?
C33 C34 N10 B3 -172.3(4) . . . . ?
N11 B3 N10 C29 39.0(6) . . . . ?
N11 B3 N10 C34 -150.6(4) . . . . ?
N12 C30 N11 C35 1.4(4) . . . . ?
Co2 C30 N11 C35 -164.7(3) . . . . ?
N12 C30 N11 B3 -166.3(4) . . . . ?
Co2 C30 N11 B3 27.6(6) . . . . ?
C36 C35 N11 C30 -2.0(6) . . . . ?
C36 C35 N11 B3 166.9(5) . . . . ?
N10 B3 N11 C30 -44.6(7) . . . . ?
N10 B3 N11 C35 148.9(4) . . . . ?
N11 C30 N12 C36 -0.4(4) . . . . ?
Co2 C30 N12 C36 162.0(3) . . . . ?
N11 C30 N12 C45 168.6(3) . . . . ?
Co2 C30 N12 C45 -29.0(6) . . . . ?
C35 C36 N12 C30 -0.8(5) . . . . ?
C35 C36 N12 C45 -170.4(4) . . . . ?
C46' C45 N12 C30 -175.2(14) . . . . ?
C47 C45 N12 C30 45.6(6) . . . . ?
C48 C45 N12 C30 -91.4(10) . . . . ?
C48' C45 N12 C30 -56.2(11) . . . . ?
C46 C45 N12 C30 154.3(7) . . . . ?
C46' C45 N12 C36 -7.4(14) . . . . ?
C47 C45 N12 C36 -146.7(5) . . . . ?
C48 C45 N12 C36 76.3(10) . . . . ?
C48' C45 N12 C36 111.5(11) . . . . ?
C46 C45 N12 C36 -38.0(8) . . . . ?
N14 C32 N13 C40 -2.2(4) . . . . ?
Co2 C32 N13 C40 175.3(3) . . . . ?
N14 C32 N13 C49 -174.6(3) . . . . ?
Co2 C32 N13 C49 2.8(6) . . . . ?
C39 C40 N13 C32 1.8(4) . . . . ?
C39 C40 N13 C49 174.9(3) . . . . ?
C51 C49 N13 C32 -20.5(5) . . . . ?
C50 C49 N13 C32 99.4(4) . . . . ?
C52 C49 N13 C32 -140.5(4) . . . . ?
C51 C49 N13 C40 167.9(4) . . . . ?
C50 C49 N13 C40 -72.2(5) . . . . ?
C52 C49 N13 C40 47.8(5) . . . . ?
N13 C32 N14 C39 1.7(4) . . . . ?
Co2 C32 N14 C39 -176.3(2) . . . . ?
N13 C32 N14 B4 177.0(5) . . . . ?
Co2 C32 N14 B4 -1.0(6) . . . . ?
C40 C39 N14 C32 -0.6(4) . . . . ?
C40 C39 N14 B4 -176.7(5) . . . . ?
N15 B4 N14 C32 14.5(9) . . . . ?
N15 B4 N14 C39 -170.6(4) . . . . ?
N16 C31 N15 C38 2.0(4) . . . . ?
Co2 C31 N15 C38 -160.9(3) . . . . ?
N16 C31 N15 B4 -170.8(5) . . . . ?
Co2 C31 N15 B4 26.3(6) . . . . ?
C37 C38 N15 C31 -1.2(5) . . . . ?
C37 C38 N15 B4 172.6(5) . . . . ?
N14 B4 N15 C31 -30.2(8) . . . . ?
N14 B4 N15 C38 157.5(4) . . . . ?
N15 C31 N16 C37 -2.0(4) . . . . ?
Co2 C31 N16 C37 156.1(3) . . . . ?
N15 C31 N16 C53 178.9(3) . . . . ?
Co2 C31 N16 C53 -23.0(6) . . . . ?
C38 C37 N16 C31 1.3(5) . . . . ?
C38 C37 N16 C53 -179.5(4) . . . . ?
C55 C53 N16 C31 -129.6(5) . . . . ?
C56 C53 N16 C31 110.5(5) . . . . ?
C54 C53 N16 C31 -10.0(6) . . . . ?
C55 C53 N16 C37 51.5(5) . . . . ?
C56 C53 N16 C37 -68.4(5) . . . . ?
C54 C53 N16 C37 171.0(4) . . . . ?
N18 C57 N17 C61 0.8(4) . . . . ?
Co3 C57 N17 C61 -169.5(3) . . . . ?
N18 C57 N17 C69 -176.9(4) . . . . ?
Co3 C57 N17 C69 12.9(6) . . . . ?
C62 C61 N17 C57 -0.8(5) . . . . ?
C62 C61 N17 C69 177.1(4) . . . . ?
C72 C69 N17 C57 1.3(6) . . . . ?
C71 C69 N17 C57 -119.5(5) . . . . ?
C70 C69 N17 C57 120.9(4) . . . . ?
C72 C69 N17 C61 -176.1(4) . . . . ?
C71 C69 N17 C61 63.0(5) . . . . ?
C70 C69 N17 C61 -56.5(5) . . . . ?
N17 C57 N18 C62 -0.5(4) . . . . ?
Co3 C57 N18 C62 172.1(3) . . . . ?
N17 C57 N18 B5 171.7(4) . . . . ?
Co3 C57 N18 B5 -15.7(5) . . . . ?
C61 C62 N18 C57 0.0(5) . . . . ?
C61 C62 N18 B5 -173.2(4) . . . . ?
N19 B5 N18 C57 34.4(6) . . . . ?
N19 B5 N18 C62 -154.0(4) . . . . ?
N20 C58 N19 C63 1.2(4) . . . . ?
Co3 C58 N19 C63 -166.0(3) . . . . ?
N20 C58 N19 B5 -171.2(4) . . . . ?
Co3 C58 N19 B5 21.6(5) . . . . ?
C64 C63 N19 C58 -0.1(5) . . . . ?
C64 C63 N19 B5 173.1(4) . . . . ?
N18 B5 N19 C58 -37.9(6) . . . . ?
N18 B5 N19 C63 150.3(4) . . . . ?
C63 C64 N20 C58 1.8(6) . . . . ?
C63 C64 N20 C73 -174.8(4) . . . . ?
N19 C58 N20 C64 -1.8(4) . . . . ?
Co3 C58 N20 C64 161.8(3) . . . . ?
N19 C58 N20 C73 174.5(4) . . . . ?
Co3 C58 N20 C73 -21.9(6) . . . . ?
C75' C73 N20 C64 151.9(8) . . . . ?
C76' C73 N20 C64 32.1(9) . . . . ?
C75 C73 N20 C64 -168.6(7) . . . . ?
C74 C73 N20 C64 -46.1(8) . . . . ?
C74' C73 N20 C64 -92.5(8) . . . . ?
C76 C73 N20 C64 73.5(7) . . . . ?
C75' C73 N20 C58 -24.0(9) . . . . ?
C76' C73 N20 C58 -143.9(8) . . . . ?
C75 C73 N20 C58 15.5(8) . . . . ?
C74 C73 N20 C58 137.9(7) . . . . ?
C74' C73 N20 C58 91.5(8) . . . . ?
C76 C73 N20 C58 -102.4(6) . . . . ?
C66 C65 N21 C59 1.1(5) . . . . ?
C66 C65 N21 C77 177.8(4) . . . . ?
N22 C59 N21 C65 -1.0(4) . . . . ?
Co3 C59 N21 C65 168.0(3) . . . . ?
N22 C59 N21 C77 -177.5(3) . . . . ?
Co3 C59 N21 C77 -8.6(6) . . . . ?
C80 C77 N21 C65 142.2(5) . . . . ?
C79 C77 N21 C65 20.1(6) . . . . ?
C78 C77 N21 C65 -98.8(5) . . . . ?
C80 C77 N21 C59 -41.8(6) . . . . ?
C79 C77 N21 C59 -163.9(5) . . . . ?
C78 C77 N21 C59 77.2(5) . . . . ?
N21 C59 N22 C66 0.5(4) . . . . ?
Co3 C59 N22 C66 -170.7(3) . . . . ?
N21 C59 N22 B6 -176.1(5) . . . . ?
Co3 C59 N22 B6 12.8(6) . . . . ?
C65 C66 N22 C59 0.2(5) . . . . ?
C65 C66 N22 B6 177.2(5) . . . . ?
N23 B6 N22 C59 -16.6(8) . . . . ?
N23 B6 N22 C66 167.2(4) . . . . ?
N24 C60 N23 C67 0.7(4) . . . . ?
Co3 C60 N23 C67 -175.9(3) . . . . ?
N24 C60 N23 B6 178.1(5) . . . . ?
Co3 C60 N23 B6 1.5(6) . . . . ?
C68 C67 N23 C60 -1.1(5) . . . . ?
C68 C67 N23 B6 -178.9(5) . . . . ?
N22 B6 N23 C60 7.9(8) . . . . ?
N22 B6 N23 C67 -174.9(4) . . . . ?
N23 C60 N24 C68 -0.1(4) . . . . ?
Co3 C60 N24 C68 175.5(4) . . . . ?
N23 C60 N24 C81 177.6(4) . . . . ?
Co3 C60 N24 C81 -6.7(7) . . . . ?
C67 C68 N24 C60 -0.5(6) . . . . ?
C67 C68 N24 C81 -178.5(4) . . . . ?
C82' C81 N24 C60 -14.5(8) . . . . ?
C84' C81 N24 C60 -135.9(8) . . . . ?
C83' C81 N24 C60 111.1(8) . . . . ?
C83 C81 N24 C60 147.9(8) . . . . ?
C82 C81 N24 C60 27.3(8) . . . . ?
C84 C81 N24 C60 -93.0(11) . . . . ?
C82' C81 N24 C68 163.0(7) . . . . ?
C84' C81 N24 C68 41.6(9) . . . . ?
C83' C81 N24 C68 -71.4(8) . . . . ?
C83 C81 N24 C68 -34.6(9) . . . . ?
C82 C81 N24 C68 -155.2(6) . . . . ?
C84 C81 N24 C68 84.5(11) . . . . ?
N3 C7 C8 N4 -0.8(4) . . . . ?
C2 N4 C8 C7 -0.6(4) . . . . ?
C17 N4 C8 C7 175.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 1014797'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C84
_chemical_formula_sum            'C84 H144 B6 Fe3 N24'
_chemical_formula_weight         1722.64

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   30.159(4)
_cell_length_b                   17.138(2)
_cell_length_c                   19.392(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.300(2)
_cell_angle_gamma                90.00
_cell_volume                     9273(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15125
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3696
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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
_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            36121
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             18012
_reflns_number_gt                16726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_number_reflns         18012
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_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
B1 B 0.64212(10) 0.67179(17) 0.85920(15) 0.0257(6) Uani 1 1 d . . .
H1A H 0.6607 0.7171 0.8871 0.031 Uiso 1 1 calc R . .
H1B H 0.6171 0.6916 0.8128 0.031 Uiso 1 1 calc R . .
B2 B 0.76353(10) 0.37651(18) 1.10057(16) 0.0278(6) Uani 1 1 d . . .
H2A H 0.7677 0.3485 1.1473 0.033 Uiso 1 1 calc R . .
H2B H 0.7856 0.3526 1.0796 0.033 Uiso 1 1 calc R . .
B3 B -0.05025(9) 0.40771(17) 0.83965(15) 0.0251(6) Uani 1 1 d . . .
H3A H -0.0664 0.4543 0.8109 0.030 Uiso 1 1 calc R . .
H3B H -0.0664 0.3609 0.8112 0.030 Uiso 1 1 calc R . .
B4 B 0.10061(13) 0.63556(19) 1.11164(16) 0.0379(8) Uani 1 1 d . . .
H4A H 0.0857 0.6332 1.1492 0.046 Uiso 1 1 calc R . .
H4B H 0.1292 0.6696 1.1318 0.046 Uiso 1 1 calc R . .
B5 B 0.79474(10) 0.95732(18) 1.10044(16) 0.0260(6) Uani 1 1 d . . .
H5A H 0.7865 0.9703 1.1439 0.031 Uiso 1 1 calc R . .
H5B H 0.7726 0.9158 1.0718 0.031 Uiso 1 1 calc R . .
B6 B 0.92349(10) 0.99060(18) 0.88201(15) 0.0244(6) Uani 1 1 d . . .
H6A H 0.9329 1.0088 0.8411 0.029 Uiso 1 1 calc R . .
H6B H 0.9483 0.9538 0.9131 0.029 Uiso 1 1 calc R . .
C1 C 0.70803(8) 0.56361(14) 0.88207(12) 0.0195(5) Uani 1 1 d . . .
C2 C 0.63724(7) 0.58619(13) 0.96898(12) 0.0189(4) Uani 1 1 d . . .
C3 C 0.75931(8) 0.53030(13) 1.08300(12) 0.0192(5) Uani 1 1 d . . .
C4 C 0.68622(8) 0.40334(14) 0.97938(13) 0.0212(5) Uani 1 1 d . . .
C5 C 0.71896(9) 0.58003(14) 0.77410(12) 0.0247(5) Uani 1 1 d . . .
H5 H 0.7318 0.5751 0.7365 0.030 Uiso 1 1 calc R . .
C6 C 0.68254(9) 0.62576(15) 0.77209(13) 0.0243(5) Uani 1 1 d . . .
H6 H 0.6643 0.6589 0.7322 0.029 Uiso 1 1 calc R . .
C7 C 0.57111(8) 0.64932(16) 0.89681(14) 0.0300(6) Uani 1 1 d . . .
H7 H 0.5495 0.6787 0.8565 0.036 Uiso 1 1 calc R . .
C8 C 0.56172(8) 0.61854(17) 0.95379(14) 0.0307(6) Uani 1 1 d . . .
H8 H 0.5326 0.6227 0.9617 0.037 Uiso 1 1 calc R . .
C9 C 0.82774(8) 0.55586(16) 1.18207(13) 0.0269(5) Uani 1 1 d . . .
H9 H 0.8538 0.5830 1.2178 0.032 Uiso 1 1 calc R . .
C10 C 0.82009(8) 0.47898(15) 1.17917(13) 0.0264(5) Uani 1 1 d . . .
H10 H 0.8402 0.4415 1.2125 0.032 Uiso 1 1 calc R . .
C11 C 0.68890(9) 0.29420(15) 1.04564(14) 0.0290(5) Uani 1 1 d . . .
H11 H 0.6989 0.2576 1.0854 0.035 Uiso 1 1 calc R . .
C12 C 0.65105(9) 0.28655(15) 0.98163(15) 0.0299(5) Uani 1 1 d . . .
H12 H 0.6294 0.2437 0.9672 0.036 Uiso 1 1 calc R . .
C13 C 0.77628(9) 0.48770(15) 0.86420(14) 0.0246(5) Uani 1 1 d . . .
C14 C 0.82068(9) 0.53616(15) 0.87201(15) 0.0295(6) Uani 1 1 d . . .
H14A H 0.8153 0.5631 0.8250 0.044 Uiso 1 1 calc R . .
H14B H 0.8485 0.5017 0.8842 0.044 Uiso 1 1 calc R . .
H14C H 0.8266 0.5747 0.9119 0.044 Uiso 1 1 calc R . .
C15 C 0.76742(9) 0.42534(15) 0.80429(15) 0.0306(6) Uani 1 1 d . . .
H15A H 0.7390 0.3948 0.8000 0.046 Uiso 1 1 calc R . .
H15B H 0.7953 0.3908 0.8179 0.046 Uiso 1 1 calc R . .
H15C H 0.7622 0.4504 0.7564 0.046 Uiso 1 1 calc R . .
C16 C 0.78371(10) 0.44827(17) 0.93773(15) 0.0321(6) Uani 1 1 d . . .
H16A H 0.7897 0.4879 0.9766 0.048 Uiso 1 1 calc R . .
H16B H 0.8113 0.4130 0.9512 0.048 Uiso 1 1 calc R . .
H16C H 0.7550 0.4184 0.9329 0.048 Uiso 1 1 calc R . .
C17 C 0.60701(8) 0.54045(14) 1.06939(13) 0.0220(5) Uani 1 1 d . . .
C18 C 0.60392(11) 0.45275(16) 1.05948(16) 0.0369(6) Uani 1 1 d . . .
H18A H 0.5728 0.4388 1.0213 0.055 Uiso 1 1 calc R . .
H18B H 0.6075 0.4279 1.1068 0.055 Uiso 1 1 calc R . .
H18C H 0.6296 0.4348 1.0439 0.055 Uiso 1 1 calc R . .
C19 C 0.65533(8) 0.56313(16) 1.12907(13) 0.0283(5) Uani 1 1 d . . .
H19A H 0.6812 0.5456 1.1139 0.042 Uiso 1 1 calc R . .
H19B H 0.6589 0.5384 1.1764 0.042 Uiso 1 1 calc R . .
H19C H 0.6569 0.6199 1.1352 0.042 Uiso 1 1 calc R . .
C20 C 0.56737(9) 0.56788(16) 1.09386(14) 0.0289(5) Uani 1 1 d . . .
H20A H 0.5677 0.6250 1.0965 0.043 Uiso 1 1 calc R . .
H20B H 0.5725 0.5462 1.1431 0.043 Uiso 1 1 calc R . .
H20C H 0.5363 0.5502 1.0578 0.043 Uiso 1 1 calc R . .
C21 C 0.78706(8) 0.67388(15) 1.10764(13) 0.0242(5) Uani 1 1 d . . .
C22 C 0.83137(9) 0.69818(19) 1.09261(16) 0.0386(7) Uani 1 1 d . . .
H22A H 0.8602 0.6876 1.1369 0.058 Uiso 1 1 calc R . .
H22B H 0.8296 0.7541 1.0811 0.058 Uiso 1 1 calc R . .
H22C H 0.8327 0.6684 1.0502 0.058 Uiso 1 1 calc R . .
C23 C 0.74245(9) 0.69379(15) 1.04185(14) 0.0283(5) Uani 1 1 d . . .
H23A H 0.7433 0.6681 0.9972 0.042 Uiso 1 1 calc R . .
H23B H 0.7406 0.7504 1.0343 0.042 Uiso 1 1 calc R . .
H23C H 0.7143 0.6759 1.0510 0.042 Uiso 1 1 calc R . .
C24 C 0.78632(11) 0.71649(17) 1.17687(14) 0.0374(6) Uani 1 1 d . . .
H24A H 0.7588 0.6987 1.1877 0.056 Uiso 1 1 calc R . .
H24B H 0.7838 0.7728 1.1676 0.056 Uiso 1 1 calc R . .
H24C H 0.8160 0.7051 1.2196 0.056 Uiso 1 1 calc R . .
C25 C 0.61423(9) 0.36588(16) 0.86228(14) 0.0274(6) Uani 1 1 d . . .
C26 C 0.64131(11) 0.3894(2) 0.81459(15) 0.0437(7) Uani 1 1 d . . .
H26A H 0.6546 0.4418 0.8288 0.066 Uiso 1 1 calc R . .
H26B H 0.6195 0.3894 0.7621 0.066 Uiso 1 1 calc R . .
H26C H 0.6674 0.3523 0.8218 0.066 Uiso 1 1 calc R . .
C27 C 0.57743(11) 0.42588(19) 0.86186(17) 0.0467(8) Uani 1 1 d . . .
H27A H 0.5600 0.4071 0.8923 0.070 Uiso 1 1 calc R . .
H27B H 0.5548 0.4343 0.8106 0.070 Uiso 1 1 calc R . .
H27C H 0.5936 0.4751 0.8825 0.070 Uiso 1 1 calc R . .
C28 C 0.58882(10) 0.28874(18) 0.83238(16) 0.0411(7) Uani 1 1 d . . .
H28A H 0.6126 0.2491 0.8339 0.062 Uiso 1 1 calc R . .
H28B H 0.5663 0.2958 0.7808 0.062 Uiso 1 1 calc R . .
H28C H 0.5713 0.2718 0.8632 0.062 Uiso 1 1 calc R . .
C29 C 0.03604(8) 0.46373(13) 0.88187(12) 0.0183(4) Uani 1 1 d . . .
C30 C -0.03445(8) 0.45888(14) 0.97280(13) 0.0216(5) Uani 1 1 d . . .
C31 C 0.03027(9) 0.63867(13) 0.97995(12) 0.0207(4) Uani 1 1 d . . .
C32 C 0.08933(8) 0.48848(14) 1.06750(12) 0.0199(5) Uani 1 1 d . . .
C33 C 0.06457(10) 0.38209(16) 0.81678(14) 0.0333(6) Uani 1 1 d . . .
H33 H 0.0852 0.3587 0.7959 0.040 Uiso 1 1 calc R . .
C34 C 0.02080(9) 0.35791(16) 0.80892(14) 0.0314(6) Uani 1 1 d . . .
H34 H 0.0046 0.3138 0.7811 0.038 Uiso 1 1 calc R . .
C35 C -0.08943(8) 0.36472(15) 0.93036(15) 0.0296(6) Uani 1 1 d . . .
H35 H -0.1092 0.3255 0.8989 0.035 Uiso 1 1 calc R . .
C36 C -0.08965(9) 0.38715(16) 0.99646(15) 0.0320(6) Uani 1 1 d . . .
H36 H -0.1092 0.3666 1.0207 0.038 Uiso 1 1 calc R . .
C37 C 0.02226(8) 0.76972(13) 0.97086(14) 0.0245(5) Uani 1 1 d . . .
H37 H 0.0106 0.8203 0.9529 0.029 Uiso 1 1 calc R . .
C38 C 0.05946(8) 0.75226(14) 1.03394(13) 0.0247(5) Uani 1 1 d . . .
H38 H 0.0791 0.7889 1.0690 0.030 Uiso 1 1 calc R . .
C39 C 0.16355(9) 0.52675(16) 1.13980(13) 0.0290(6) Uani 1 1 d . . .
H39 H 0.1899 0.5594 1.1667 0.035 Uiso 1 1 calc R . .
C40 C 0.16499(9) 0.44944(17) 1.13368(14) 0.0321(6) Uani 1 1 d . . .
H40 H 0.1923 0.4170 1.1555 0.039 Uiso 1 1 calc R . .
C41 C 0.11806(9) 0.49553(18) 0.87569(14) 0.0291(6) Uani 1 1 d . . .
C42 C 0.12309(14) 0.5097(3) 0.80213(18) 0.0788(14) Uani 1 1 d . . .
H42A H 0.1281 0.4598 0.7814 0.118 Uiso 1 1 calc R . .
H42B H 0.1506 0.5440 0.8099 0.118 Uiso 1 1 calc R . .
H42C H 0.0939 0.5344 0.7673 0.118 Uiso 1 1 calc R . .
C43 C 0.16133(10) 0.4502(2) 0.9284(2) 0.0537(9) Uani 1 1 d . . .
H43A H 0.1582 0.4432 0.9766 0.081 Uiso 1 1 calc R . .
H43B H 0.1907 0.4794 0.9357 0.081 Uiso 1 1 calc R . .
H43C H 0.1628 0.3991 0.9068 0.081 Uiso 1 1 calc R . .
C44 C 0.11461(10) 0.57215(17) 0.9117(2) 0.0427(7) Uani 1 1 d . . .
H44A H 0.0857 0.6000 0.8799 0.064 Uiso 1 1 calc R . .
H44B H 0.1429 0.6040 0.9181 0.064 Uiso 1 1 calc R . .
H44C H 0.1130 0.5623 0.9604 0.064 Uiso 1 1 calc R . .
C45 C -0.04526(10) 0.48915(18) 1.09392(15) 0.0313(6) Uani 1 1 d . . .
C46 C 0.00051(11) 0.4555(2) 1.15185(16) 0.0443(7) Uani 1 1 d . . .
H46A H 0.0274 0.4653 1.1364 0.066 Uiso 1 1 calc R . .
H46B H -0.0033 0.3991 1.1562 0.066 Uiso 1 1 calc R . .
H46C H 0.0069 0.4804 1.2002 0.066 Uiso 1 1 calc R . .
C47 C -0.0408(2) 0.5727(2) 1.0823(2) 0.0778(14) Uani 1 1 d . . .
H47A H -0.0132 0.5818 1.0685 0.117 Uiso 1 1 calc R . .
H47B H -0.0363 0.6011 1.1284 0.117 Uiso 1 1 calc R . .
H47C H -0.0700 0.5914 1.0423 0.117 Uiso 1 1 calc R . .
C48 C -0.08597(12) 0.4734(3) 1.12128(19) 0.0644(12) Uani 1 1 d . . .
H48A H -0.0807 0.5040 1.1664 0.097 Uiso 1 1 calc R . .
H48B H -0.0866 0.4177 1.1325 0.097 Uiso 1 1 calc R . .
H48C H -0.1166 0.4883 1.0824 0.097 Uiso 1 1 calc R . .
C49 C -0.03789(8) 0.68969(14) 0.86622(13) 0.0223(5) Uani 1 1 d . . .
C50 C -0.02264(9) 0.64608(15) 0.80952(13) 0.0272(5) Uani 1 1 d . . .
H50A H 0.0032 0.6749 0.8019 0.041 Uiso 1 1 calc R . .
H50B H -0.0501 0.6418 0.7620 0.041 Uiso 1 1 calc R . .
H50C H -0.0113 0.5937 0.8284 0.041 Uiso 1 1 calc R . .
C51 C -0.07679(8) 0.64401(16) 0.88066(14) 0.0297(6) Uani 1 1 d . . .
H51A H -0.0652 0.5912 0.8975 0.045 Uiso 1 1 calc R . .
H51B H -0.1054 0.6409 0.8346 0.045 Uiso 1 1 calc R . .
H51C H -0.0848 0.6705 0.9192 0.045 Uiso 1 1 calc R . .
C52 C -0.05731(10) 0.77015(15) 0.83534(14) 0.0326(6) Uani 1 1 d . . .
H52A H -0.0654 0.7991 0.8726 0.049 Uiso 1 1 calc R . .
H52B H -0.0861 0.7641 0.7899 0.049 Uiso 1 1 calc R . .
H52C H -0.0329 0.7989 0.8238 0.049 Uiso 1 1 calc R . .
C53 C 0.10658(9) 0.34083(15) 1.07973(14) 0.0274(6) Uani 1 1 d . . .
C54 C 0.05469(9) 0.32881(15) 1.03108(16) 0.0343(6) Uani 1 1 d . . .
H54A H 0.0345 0.3542 1.0539 0.051 Uiso 1 1 calc R . .
H54B H 0.0476 0.2728 1.0258 0.051 Uiso 1 1 calc R . .
H54C H 0.0482 0.3516 0.9818 0.051 Uiso 1 1 calc R . .
C55 C 0.13712(11) 0.2994(2) 1.0444(2) 0.0568(9) Uani 1 1 d . . .
H55A H 0.1306 0.3213 0.9948 0.085 Uiso 1 1 calc R . .
H55B H 0.1294 0.2436 1.0398 0.085 Uiso 1 1 calc R . .
H55C H 0.1711 0.3064 1.0757 0.085 Uiso 1 1 calc R . .
C56 C 0.11467(14) 0.30747(18) 1.15714(16) 0.0572(10) Uani 1 1 d . . .
H56A H 0.1486 0.3125 1.1895 0.086 Uiso 1 1 calc R . .
H56B H 0.1055 0.2523 1.1524 0.086 Uiso 1 1 calc R . .
H56C H 0.0951 0.3364 1.1788 0.086 Uiso 1 1 calc R . .
C57 C 0.87426(8) 0.91336(13) 1.08815(12) 0.0205(5) Uani 1 1 d . . .
C58 C 0.79865(8) 1.04257(14) 0.98986(13) 0.0213(5) Uani 1 1 d . . .
C59 C 0.84807(8) 0.92197(13) 0.88645(12) 0.0209(5) Uani 1 1 d . . .
C60 C 0.91134(8) 1.06022(14) 0.99385(12) 0.0196(5) Uani 1 1 d . . .
C61 C 0.90937(9) 0.85778(16) 1.20090(12) 0.0286(6) Uani 1 1 d . . .
H61 H 0.9316 0.8302 1.2420 0.034 Uiso 1 1 calc R . .
C62 C 0.86872(9) 0.89202(16) 1.19771(13) 0.0288(6) Uani 1 1 d . . .
H62 H 0.8568 0.8929 1.2366 0.035 Uiso 1 1 calc R . .
C63 C 0.75793(8) 1.09109(16) 1.05488(15) 0.0313(6) Uani 1 1 d . . .
H63 H 0.7453 1.0970 1.0926 0.038 Uiso 1 1 calc R . .
C64 C 0.75042(9) 1.13936(16) 0.99734(15) 0.0333(6) Uani 1 1 d . . .
H64 H 0.7317 1.1856 0.9867 0.040 Uiso 1 1 calc R . .
C65 C 0.81997(9) 0.87048(15) 0.77061(13) 0.0297(6) Uani 1 1 d . . .
H65 H 0.8012 0.8412 0.7279 0.036 Uiso 1 1 calc R . .
C66 C 0.85749(10) 0.91623(15) 0.77750(13) 0.0294(6) Uani 1 1 d . . .
H66 H 0.8700 0.9256 0.7400 0.035 Uiso 1 1 calc R . .
C67 C 0.94178(8) 1.13287(14) 0.92611(13) 0.0249(5) Uani 1 1 d . . .
H67 H 0.9508 1.1491 0.8865 0.030 Uiso 1 1 calc R . .
C68 C 0.94681(8) 1.17480(14) 0.98737(13) 0.0254(5) Uani 1 1 d . . .
H68 H 0.9603 1.2255 0.9993 0.030 Uiso 1 1 calc R . .
C69 C 0.95092(9) 0.83834(15) 1.10880(14) 0.0254(5) Uani 1 1 d . . .
C70 C 0.98016(10) 0.77849(17) 1.16494(15) 0.0379(6) Uani 1 1 d . . .
H70A H 0.9994 0.8047 1.2117 0.057 Uiso 1 1 calc R . .
H70B H 1.0014 0.7512 1.1453 0.057 Uiso 1 1 calc R . .
H70C H 0.9586 0.7408 1.1742 0.057 Uiso 1 1 calc R . .
C71 C 0.92652(9) 0.79749(16) 1.03372(14) 0.0333(6) Uani 1 1 d . . .
H71A H 0.9043 0.7578 1.0381 0.050 Uiso 1 1 calc R . .
H71B H 0.9509 0.7726 1.0190 0.050 Uiso 1 1 calc R . .
H71C H 0.9087 0.8359 0.9959 0.050 Uiso 1 1 calc R . .
C72 C 0.98286(10) 0.90416(16) 1.10228(17) 0.0370(6) Uani 1 1 d . . .
H72A H 0.9634 0.9426 1.0660 0.055 Uiso 1 1 calc R . .
H72B H 1.0074 0.8830 1.0857 0.055 Uiso 1 1 calc R . .
H72C H 0.9984 0.9293 1.1509 0.055 Uiso 1 1 calc R . .
C73 C 0.77413(9) 1.14549(15) 0.88576(14) 0.0273(5) Uani 1 1 d . . .
C74 C 0.81710(10) 1.1976(2) 0.90132(18) 0.0531(9) Uani 1 1 d . . .
H74A H 0.8164 1.2395 0.9353 0.080 Uiso 1 1 calc R . .
H74B H 0.8163 1.2202 0.8545 0.080 Uiso 1 1 calc R . .
H74C H 0.8465 1.1669 0.9243 0.080 Uiso 1 1 calc R . .
C75 C 0.77304(14) 1.08174(19) 0.83115(16) 0.0508(9) Uani 1 1 d . . .
H75A H 0.8024 1.0506 0.8516 0.076 Uiso 1 1 calc R . .
H75B H 0.7708 1.1052 0.7839 0.076 Uiso 1 1 calc R . .
H75C H 0.7452 1.0480 0.8226 0.076 Uiso 1 1 calc R . .
C76 C 0.72889(9) 1.19538(18) 0.85152(18) 0.0432(7) Uani 1 1 d . . .
H76A H 0.7006 1.1636 0.8455 0.065 Uiso 1 1 calc R . .
H76B H 0.7266 1.2148 0.8027 0.065 Uiso 1 1 calc R . .
H76C H 0.7305 1.2396 0.8844 0.065 Uiso 1 1 calc R . .
C77 C 0.77814(9) 0.82502(15) 0.85343(14) 0.0268(6) Uani 1 1 d . . .
C78 C 0.79570(10) 0.74025(15) 0.86117(16) 0.0356(6) Uani 1 1 d . . .
H78A H 0.7973 0.7229 0.8140 0.053 Uiso 1 1 calc R . .
H78B H 0.7734 0.7069 0.8735 0.053 Uiso 1 1 calc R . .
H78C H 0.8276 0.7368 0.9009 0.053 Uiso 1 1 calc R . .
C79 C 0.77370(10) 0.85030(16) 0.92561(14) 0.0322(6) Uani 1 1 d . . .
H79A H 0.8050 0.8462 0.9667 0.048 Uiso 1 1 calc R . .
H79B H 0.7507 0.8165 0.9357 0.048 Uiso 1 1 calc R . .
H79C H 0.7626 0.9045 0.9210 0.048 Uiso 1 1 calc R . .
C80 C 0.72934(9) 0.83238(18) 0.79017(15) 0.0380(6) Uani 1 1 d . . .
H80A H 0.7194 0.8872 0.7843 0.057 Uiso 1 1 calc R . .
H80B H 0.7058 0.8011 0.8017 0.057 Uiso 1 1 calc R . .
H80C H 0.7314 0.8135 0.7438 0.057 Uiso 1 1 calc R . .
C81 C 0.92969(8) 1.15317(15) 1.10514(13) 0.0241(5) Uani 1 1 d . . .
C82 C 0.94407(11) 1.08319(16) 1.15642(14) 0.0378(6) Uani 1 1 d . . .
H82A H 0.9194 1.0427 1.1380 0.057 Uiso 1 1 calc R . .
H82B H 0.9474 1.0988 1.2068 0.057 Uiso 1 1 calc R . .
H82C H 0.9747 1.0627 1.1577 0.057 Uiso 1 1 calc R . .
C83 C 0.88127(9) 1.18505(19) 1.09859(16) 0.0400(7) Uani 1 1 d . . .
H83A H 0.8732 1.2306 1.0656 0.060 Uiso 1 1 calc R . .
H83B H 0.8826 1.2004 1.1480 0.060 Uiso 1 1 calc R . .
H83C H 0.8567 1.1447 1.0779 0.060 Uiso 1 1 calc R . .
C84 C 0.96762(10) 1.21692(17) 1.13651(16) 0.0364(6) Uani 1 1 d . . .
H84A H 0.9985 1.1980 1.1374 0.055 Uiso 1 1 calc R . .
H84B H 0.9706 1.2301 1.1873 0.055 Uiso 1 1 calc R . .
H84C H 0.9580 1.2635 1.1049 0.055 Uiso 1 1 calc R . .
Fe1 Fe 0.700488(10) 0.524543(18) 0.980459(15) 0.01664(8) Uani 1 1 d . . .
Fe2 Fe 0.027361(11) 0.516821(17) 0.974100(16) 0.01743(8) Uani 1 1 d . . .
Fe3 Fe 0.858023(11) 0.976388(18) 0.988538(15) 0.01770(8) Uani 1 1 d . . .
N1 N 0.73429(7) 0.54130(11) 0.84177(10) 0.0199(4) Uani 1 1 d . . .
N2 N 0.67639(7) 0.61599(11) 0.83843(10) 0.0207(4) Uani 1 1 d . . .
N3 N 0.61754(7) 0.63069(12) 0.90735(10) 0.0220(4) Uani 1 1 d . . .
N4 N 0.60256(6) 0.57986(11) 0.99832(10) 0.0204(4) Uani 1 1 d . . .
N5 N 0.79015(6) 0.58844(12) 1.12279(10) 0.0202(4) Uani 1 1 d . . .
N6 N 0.77811(7) 0.46318(12) 1.11965(10) 0.0207(4) Uani 1 1 d . . .
N7 N 0.71107(7) 0.36439(11) 1.04426(11) 0.0223(4) Uani 1 1 d . . .
N8 N 0.64951(7) 0.35339(12) 0.94040(11) 0.0225(4) Uani 1 1 d . . .
N9 N 0.07396(7) 0.44775(12) 0.86113(11) 0.0243(4) Uani 1 1 d . . .
N10 N 0.00307(7) 0.40770(11) 0.84798(10) 0.0218(4) Uani 1 1 d . . .
N11 N -0.05580(6) 0.40798(11) 0.91597(11) 0.0215(4) Uani 1 1 d . . .
N12 N -0.05588(7) 0.44606(13) 1.02252(11) 0.0247(4) Uani 1 1 d . . .
N13 N 0.00434(6) 0.69896(11) 0.93728(10) 0.0193(4) Uani 1 1 d . . .
N14 N 0.06440(7) 0.67290(11) 1.03933(10) 0.0216(4) Uani 1 1 d . . .
N15 N 0.11722(7) 0.55132(12) 1.10034(10) 0.0227(4) Uani 1 1 d . . .
N16 N 0.11928(7) 0.42533(12) 1.08969(10) 0.0227(4) Uani 1 1 d . . .
N17 N 0.91269(7) 0.87046(12) 1.13248(10) 0.0213(4) Uani 1 1 d . . .
N18 N 0.84724(7) 0.92568(12) 1.12880(10) 0.0224(4) Uani 1 1 d . . .
N19 N 0.78709(7) 1.03137(12) 1.05004(12) 0.0236(4) Uani 1 1 d . . .
N20 N 0.77508(6) 1.10905(12) 0.95663(11) 0.0234(4) Uani 1 1 d . . .
N21 N 0.81402(7) 0.87432(12) 0.83751(10) 0.0239(4) Uani 1 1 d . . .
N22 N 0.87482(7) 0.94739(12) 0.84847(10) 0.0215(4) Uani 1 1 d . . .
N23 N 0.92130(6) 1.06248(11) 0.93089(10) 0.0199(4) Uani 1 1 d . . .
N24 N 0.92834(6) 1.12957(11) 1.02969(11) 0.0197(4) Uani 1 1 d . . .


_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
B1 N3 1.563(3) . ?
B1 N2 1.569(3) . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
B2 N6 1.553(4) . ?
B2 N7 1.558(3) . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
B3 N11 1.551(3) . ?
B3 N10 1.554(3) . ?
B3 H3A 0.9900 . ?
B3 H3B 0.9900 . ?
B4 N14 1.551(3) . ?
B4 N15 1.570(4) . ?
B4 H4A 0.9900 . ?
B4 H4B 0.9900 . ?
B5 N18 1.563(3) . ?
B5 N19 1.565(4) . ?
B5 H5A 0.9900 . ?
B5 H5B 0.9900 . ?
B6 N22 1.550(3) . ?
B6 N23 1.571(3) . ?
B6 H6A 0.9900 . ?
B6 H6B 0.9900 . ?
C1 N2 1.349(3) . ?
C1 N1 1.362(3) . ?
C1 Fe1 2.114(2) . ?
C2 N3 1.351(3) . ?
C2 N4 1.372(3) . ?
C2 Fe1 2.117(2) . ?
C3 N6 1.358(3) . ?
C3 N5 1.382(3) . ?
C3 Fe1 2.106(2) . ?
C4 N7 1.369(3) . ?
C4 N8 1.377(3) . ?
C4 Fe1 2.120(2) . ?
C5 C6 1.338(4) . ?
C5 N1 1.384(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.348(4) . ?
C7 N3 1.374(3) . ?
C7 H7 0.9500 . ?
C8 N4 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.335(4) . ?
C9 N5 1.389(3) . ?
C9 H9 0.9500 . ?
C10 N6 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.336(4) . ?
C11 N7 1.382(3) . ?
C11 H11 0.9500 . ?
C12 N8 1.388(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.489(3) . ?
C13 C16 1.516(4) . ?
C13 C15 1.526(3) . ?
C13 C14 1.533(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.494(3) . ?
C17 C18 1.514(3) . ?
C17 C20 1.518(3) . ?
C17 C19 1.528(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N5 1.489(3) . ?
C21 C23 1.500(3) . ?
C21 C22 1.530(3) . ?
C21 C24 1.536(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N8 1.500(3) . ?
C25 C26 1.503(4) . ?
C25 C27 1.511(4) . ?
C25 C28 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N10 1.359(3) . ?
C29 N9 1.376(3) . ?
C29 Fe2 2.110(2) . ?
C30 N11 1.361(3) . ?
C30 N12 1.367(3) . ?
C30 Fe2 2.104(2) . ?
C31 N14 1.353(3) . ?
C31 N13 1.368(3) . ?
C31 Fe2 2.091(2) . ?
C32 N15 1.366(3) . ?
C32 N16 1.370(3) . ?
C32 Fe2 2.107(2) . ?
C33 C34 1.336(4) . ?
C33 N9 1.379(3) . ?
C33 H33 0.9500 . ?
C34 N10 1.377(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.341(4) . ?
C35 N11 1.368(3) . ?
C35 H35 0.9500 . ?
C36 N12 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.343(3) . ?
C37 N13 1.386(3) . ?
C37 H37 0.9500 . ?
C38 N14 1.368(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.333(4) . ?
C39 N15 1.380(3) . ?
C39 H39 0.9500 . ?
C40 N16 1.381(3) . ?
C40 H40 0.9500 . ?
C41 N9 1.495(3) . ?
C41 C44 1.509(4) . ?
C41 C42 1.510(4) . ?
C41 C43 1.529(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.464(5) . ?
C45 N12 1.493(3) . ?
C45 C46 1.524(4) . ?
C45 C48 1.535(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N13 1.488(3) . ?
C49 C51 1.522(3) . ?
C49 C52 1.529(3) . ?
C49 C50 1.537(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N16 1.492(3) . ?
C53 C54 1.504(4) . ?
C53 C55 1.517(4) . ?
C53 C56 1.537(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N18 1.348(3) . ?
C57 N17 1.366(3) . ?
C57 Fe3 2.102(2) . ?
C58 N19 1.352(3) . ?
C58 N20 1.368(3) . ?
C58 Fe3 2.128(2) . ?
C59 N22 1.354(3) . ?
C59 N21 1.372(3) . ?
C59 Fe3 2.104(2) . ?
C60 N23 1.364(3) . ?
C60 N24 1.374(3) . ?
C60 Fe3 2.129(2) . ?
C61 C62 1.339(4) . ?
C61 N17 1.385(3) . ?
C61 H61 0.9500 . ?
C62 N18 1.372(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.337(4) . ?
C63 N19 1.376(3) . ?
C63 H63 0.9500 . ?
C64 N20 1.375(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.341(4) . ?
C65 N21 1.377(3) . ?
C65 H65 0.9500 . ?
C66 N22 1.381(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.347(4) . ?
C67 N23 1.374(3) . ?
C67 H67 0.9500 . ?
C68 N24 1.390(3) . ?
C68 H68 0.9500 . ?
C69 N17 1.499(3) . ?
C69 C70 1.512(3) . ?
C69 C72 1.519(4) . ?
C69 C71 1.529(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N20 1.500(3) . ?
C73 C74 1.507(4) . ?
C73 C75 1.513(4) . ?
C73 C76 1.532(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N21 1.495(3) . ?
C77 C79 1.519(4) . ?
C77 C80 1.522(3) . ?
C77 C78 1.534(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 N24 1.504(3) . ?
C81 C82 1.513(4) . ?
C81 C83 1.519(3) . ?
C81 C84 1.531(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

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
N3 B1 N2 112.8(2) . . ?
N3 B1 H1A 109.0 . . ?
N2 B1 H1A 109.0 . . ?
N3 B1 H1B 109.0 . . ?
N2 B1 H1B 109.0 . . ?
H1A B1 H1B 107.8 . . ?
N6 B2 N7 114.5(2) . . ?
N6 B2 H2A 108.6 . . ?
N7 B2 H2A 108.6 . . ?
N6 B2 H2B 108.6 . . ?
N7 B2 H2B 108.6 . . ?
H2A B2 H2B 107.6 . . ?
N11 B3 N10 112.51(19) . . ?
N11 B3 H3A 109.1 . . ?
N10 B3 H3A 109.1 . . ?
N11 B3 H3B 109.1 . . ?
N10 B3 H3B 109.1 . . ?
H3A B3 H3B 107.8 . . ?
N14 B4 N15 113.9(2) . . ?
N14 B4 H4A 108.8 . . ?
N15 B4 H4A 108.8 . . ?
N14 B4 H4B 108.8 . . ?
N15 B4 H4B 108.8 . . ?
H4A B4 H4B 107.7 . . ?
N18 B5 N19 113.0(2) . . ?
N18 B5 H5A 109.0 . . ?
N19 B5 H5A 109.0 . . ?
N18 B5 H5B 109.0 . . ?
N19 B5 H5B 109.0 . . ?
H5A B5 H5B 107.8 . . ?
N22 B6 N23 112.21(19) . . ?
N22 B6 H6A 109.2 . . ?
N23 B6 H6A 109.2 . . ?
N22 B6 H6B 109.2 . . ?
N23 B6 H6B 109.2 . . ?
H6A B6 H6B 107.9 . . ?
N2 C1 N1 104.70(18) . . ?
N2 C1 Fe1 118.96(15) . . ?
N1 C1 Fe1 135.58(17) . . ?
N3 C2 N4 105.25(18) . . ?
N3 C2 Fe1 116.82(15) . . ?
N4 C2 Fe1 135.68(16) . . ?
N6 C3 N5 105.05(19) . . ?
N6 C3 Fe1 119.30(16) . . ?
N5 C3 Fe1 135.13(17) . . ?
N7 C4 N8 104.3(2) . . ?
N7 C4 Fe1 115.49(16) . . ?
N8 C4 Fe1 137.12(17) . . ?
C6 C5 N1 106.5(2) . . ?
C6 C5 H5 126.8 . . ?
N1 C5 H5 126.8 . . ?
C5 C6 N2 107.5(2) . . ?
C5 C6 H6 126.2 . . ?
N2 C6 H6 126.2 . . ?
C8 C7 N3 107.8(2) . . ?
C8 C7 H7 126.1 . . ?
N3 C7 H7 126.1 . . ?
C7 C8 N4 106.6(2) . . ?
C7 C8 H8 126.7 . . ?
N4 C8 H8 126.7 . . ?
C10 C9 N5 106.7(2) . . ?
C10 C9 H9 126.6 . . ?
N5 C9 H9 126.6 . . ?
C9 C10 N6 108.6(2) . . ?
C9 C10 H10 125.7 . . ?
N6 C10 H10 125.7 . . ?
C12 C11 N7 108.5(2) . . ?
C12 C11 H11 125.8 . . ?
N7 C11 H11 125.8 . . ?
C11 C12 N8 106.5(2) . . ?
C11 C12 H12 126.7 . . ?
N8 C12 H12 126.7 . . ?
N1 C13 C16 110.82(19) . . ?
N1 C13 C15 109.0(2) . . ?
C16 C13 C15 108.9(2) . . ?
N1 C13 C14 108.0(2) . . ?
C16 C13 C14 109.7(2) . . ?
C15 C13 C14 110.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 110.61(19) . . ?
N4 C17 C20 110.0(2) . . ?
C18 C17 C20 109.2(2) . . ?
N4 C17 C19 108.03(19) . . ?
C18 C17 C19 110.1(2) . . ?
C20 C17 C19 108.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C23 111.11(19) . . ?
N5 C21 C22 108.1(2) . . ?
C23 C21 C22 110.0(2) . . ?
N5 C21 C24 108.4(2) . . ?
C23 C21 C24 109.2(2) . . ?
C22 C21 C24 109.9(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 C26 108.5(2) . . ?
N8 C25 C27 109.9(2) . . ?
C26 C25 C27 112.6(3) . . ?
N8 C25 C28 108.7(2) . . ?
C26 C25 C28 108.1(2) . . ?
C27 C25 C28 109.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 N9 104.76(19) . . ?
N10 C29 Fe2 114.28(15) . . ?
N9 C29 Fe2 135.88(16) . . ?
N11 C30 N12 105.2(2) . . ?
N11 C30 Fe2 117.21(16) . . ?
N12 C30 Fe2 136.17(17) . . ?
N14 C31 N13 105.25(19) . . ?
N14 C31 Fe2 118.81(16) . . ?
N13 C31 Fe2 135.93(16) . . ?
N15 C32 N16 105.10(19) . . ?
N15 C32 Fe2 114.03(16) . . ?
N16 C32 Fe2 135.73(17) . . ?
C34 C33 N9 106.5(2) . . ?
C34 C33 H33 126.7 . . ?
N9 C33 H33 126.7 . . ?
C33 C34 N10 108.6(2) . . ?
C33 C34 H34 125.7 . . ?
N10 C34 H34 125.7 . . ?
C36 C35 N11 108.2(2) . . ?
C36 C35 H35 125.9 . . ?
N11 C35 H35 125.9 . . ?
C35 C36 N12 106.7(2) . . ?
C35 C36 H36 126.6 . . ?
N12 C36 H36 126.6 . . ?
C38 C37 N13 106.0(2) . . ?
C38 C37 H37 127.0 . . ?
N13 C37 H37 127.0 . . ?
C37 C38 N14 108.7(2) . . ?
C37 C38 H38 125.7 . . ?
N14 C38 H38 125.7 . . ?
C40 C39 N15 108.3(2) . . ?
C40 C39 H39 125.8 . . ?
N15 C39 H39 125.8 . . ?
C39 C40 N16 107.1(2) . . ?
C39 C40 H40 126.5 . . ?
N16 C40 H40 126.5 . . ?
N9 C41 C44 110.6(2) . . ?
N9 C41 C42 108.1(2) . . ?
C44 C41 C42 110.3(3) . . ?
N9 C41 C43 108.7(2) . . ?
C44 C41 C43 108.9(2) . . ?
C42 C41 C43 110.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 N12 110.0(2) . . ?
C47 C45 C46 111.9(3) . . ?
N12 C45 C46 108.2(2) . . ?
C47 C45 C48 111.0(3) . . ?
N12 C45 C48 108.4(3) . . ?
C46 C45 C48 107.3(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 C51 109.46(18) . . ?
N13 C49 C52 109.42(19) . . ?
C51 C49 C52 109.2(2) . . ?
N13 C49 C50 109.34(18) . . ?
C51 C49 C50 110.0(2) . . ?
C52 C49 C50 109.42(19) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 C54 111.7(2) . . ?
N16 C53 C55 110.1(2) . . ?
C54 C53 C55 108.5(2) . . ?
N16 C53 C56 107.3(2) . . ?
C54 C53 C56 107.7(3) . . ?
C55 C53 C56 111.6(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N18 C57 N17 105.85(19) . . ?
N18 C57 Fe3 118.36(16) . . ?
N17 C57 Fe3 134.49(16) . . ?
N19 C58 N20 105.5(2) . . ?
N19 C58 Fe3 115.36(16) . . ?
N20 C58 Fe3 136.69(17) . . ?
N22 C59 N21 105.03(19) . . ?
N22 C59 Fe3 117.85(16) . . ?
N21 C59 Fe3 135.79(17) . . ?
N23 C60 N24 105.15(19) . . ?
N23 C60 Fe3 113.24(16) . . ?
N24 C60 Fe3 137.57(16) . . ?
C62 C61 N17 106.5(2) . . ?
C62 C61 H61 126.7 . . ?
N17 C61 H61 126.7 . . ?
C61 C62 N18 108.4(2) . . ?
C61 C62 H62 125.8 . . ?
N18 C62 H62 125.8 . . ?
C64 C63 N19 108.3(2) . . ?
C64 C63 H63 125.9 . . ?
N19 C63 H63 125.9 . . ?
C63 C64 N20 106.7(2) . . ?
C63 C64 H64 126.6 . . ?
N20 C64 H64 126.6 . . ?
C66 C65 N21 106.6(2) . . ?
C66 C65 H65 126.7 . . ?
N21 C65 H65 126.7 . . ?
C65 C66 N22 108.1(2) . . ?
C65 C66 H66 125.9 . . ?
N22 C66 H66 125.9 . . ?
C68 C67 N23 108.2(2) . . ?
C68 C67 H67 125.9 . . ?
N23 C67 H67 125.9 . . ?
C67 C68 N24 106.7(2) . . ?
C67 C68 H68 126.7 . . ?
N24 C68 H68 126.7 . . ?
N17 C69 C70 109.6(2) . . ?
N17 C69 C72 109.8(2) . . ?
C70 C69 C72 110.4(2) . . ?
N17 C69 C71 108.16(19) . . ?
C70 C69 C71 108.3(2) . . ?
C72 C69 C71 110.6(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N20 C73 C74 110.3(2) . . ?
N20 C73 C75 109.2(2) . . ?
C74 C73 C75 110.9(3) . . ?
N20 C73 C76 109.5(2) . . ?
C74 C73 C76 108.3(2) . . ?
C75 C73 C76 108.7(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N21 C77 C79 110.7(2) . . ?
N21 C77 C80 109.9(2) . . ?
C79 C77 C80 108.8(2) . . ?
N21 C77 C78 107.8(2) . . ?
C79 C77 C78 109.1(2) . . ?
C80 C77 C78 110.5(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N24 C81 C82 108.8(2) . . ?
N24 C81 C83 110.19(19) . . ?
C82 C81 C83 111.5(2) . . ?
N24 C81 C84 108.6(2) . . ?
C82 C81 C84 108.7(2) . . ?
C83 C81 C84 109.0(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C3 Fe1 C1 119.78(9) . . ?
C3 Fe1 C2 118.60(8) . . ?
C1 Fe1 C2 98.52(9) . . ?
C3 Fe1 C4 98.65(9) . . ?
C1 Fe1 C4 113.10(9) . . ?
C2 Fe1 C4 108.45(9) . . ?
C31 Fe2 C30 119.39(9) . . ?
C31 Fe2 C32 100.27(9) . . ?
C30 Fe2 C32 113.23(9) . . ?
C31 Fe2 C29 117.42(9) . . ?
C30 Fe2 C29 100.41(9) . . ?
C32 Fe2 C29 105.92(8) . . ?
C57 Fe3 C59 122.48(8) . . ?
C57 Fe3 C58 99.58(9) . . ?
C59 Fe3 C58 115.29(9) . . ?
C57 Fe3 C60 113.19(9) . . ?
C59 Fe3 C60 100.38(9) . . ?
C58 Fe3 C60 105.26(9) . . ?
C1 N1 C5 110.59(19) . . ?
C1 N1 C13 128.38(19) . . ?
C5 N1 C13 120.91(19) . . ?
C1 N2 C6 110.66(19) . . ?
C1 N2 B1 128.52(19) . . ?
C6 N2 B1 120.1(2) . . ?
C2 N3 C7 110.14(19) . . ?
C2 N3 B1 129.34(19) . . ?
C7 N3 B1 119.6(2) . . ?
C2 N4 C8 110.08(19) . . ?
C2 N4 C17 127.05(18) . . ?
C8 N4 C17 122.82(19) . . ?
C3 N5 C9 109.7(2) . . ?
C3 N5 C21 128.34(19) . . ?
C9 N5 C21 121.9(2) . . ?
C3 N6 C10 109.9(2) . . ?
C3 N6 B2 131.38(19) . . ?
C10 N6 B2 118.3(2) . . ?
C4 N7 C11 110.0(2) . . ?
C4 N7 B2 129.4(2) . . ?
C11 N7 B2 118.2(2) . . ?
C4 N8 C12 110.7(2) . . ?
C4 N8 C25 125.5(2) . . ?
C12 N8 C25 123.8(2) . . ?
C29 N9 C33 110.4(2) . . ?
C29 N9 C41 127.9(2) . . ?
C33 N9 C41 121.5(2) . . ?
C29 N10 C34 109.77(19) . . ?
C29 N10 B3 126.06(19) . . ?
C34 N10 B3 123.1(2) . . ?
C30 N11 C35 110.0(2) . . ?
C30 N11 B3 125.82(19) . . ?
C35 N11 B3 123.4(2) . . ?
C30 N12 C36 109.8(2) . . ?
C30 N12 C45 125.6(2) . . ?
C36 N12 C45 124.6(2) . . ?
C31 N13 C37 110.18(18) . . ?
C31 N13 C49 124.84(19) . . ?
C37 N13 C49 124.96(19) . . ?
C31 N14 C38 109.91(19) . . ?
C31 N14 B4 129.6(2) . . ?
C38 N14 B4 119.9(2) . . ?
C32 N15 C39 109.4(2) . . ?
C32 N15 B4 128.1(2) . . ?
C39 N15 B4 120.8(2) . . ?
C32 N16 C40 110.0(2) . . ?
C32 N16 C53 128.3(2) . . ?
C40 N16 C53 121.2(2) . . ?
C57 N17 C61 109.6(2) . . ?
C57 N17 C69 124.94(18) . . ?
C61 N17 C69 125.4(2) . . ?
C57 N18 C62 109.7(2) . . ?
C57 N18 B5 127.24(19) . . ?
C62 N18 B5 122.0(2) . . ?
C58 N19 C63 109.5(2) . . ?
C58 N19 B5 129.0(2) . . ?
C63 N19 B5 120.5(2) . . ?
C58 N20 C64 110.0(2) . . ?
C58 N20 C73 127.2(2) . . ?
C64 N20 C73 122.8(2) . . ?
C59 N21 C65 110.4(2) . . ?
C59 N21 C77 127.16(19) . . ?
C65 N21 C77 122.1(2) . . ?
C59 N22 C66 109.8(2) . . ?
C59 N22 B6 126.18(19) . . ?
C66 N22 B6 122.9(2) . . ?
C60 N23 C67 110.0(2) . . ?
C60 N23 B6 126.3(2) . . ?
C67 N23 B6 121.6(2) . . ?
C60 N24 C68 109.88(19) . . ?
C60 N24 C81 126.29(19) . . ?
C68 N24 C81 123.8(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
N1 C5 C6 N2 1.1(3) . . . . ?
N3 C7 C8 N4 -1.1(3) . . . . ?
N5 C9 C10 N6 -0.7(3) . . . . ?
N7 C11 C12 N8 -0.6(3) . . . . ?
N9 C33 C34 N10 -0.1(3) . . . . ?
N11 C35 C36 N12 0.8(3) . . . . ?
N13 C37 C38 N14 -0.1(3) . . . . ?
N15 C39 C40 N16 0.3(3) . . . . ?
N17 C61 C62 N18 -0.3(3) . . . . ?
N19 C63 C64 N20 0.1(3) . . . . ?
N21 C65 C66 N22 0.6(3) . . . . ?
N23 C67 C68 N24 -0.9(3) . . . . ?
N6 C3 Fe1 C1 -115.95(17) . . . . ?
N5 C3 Fe1 C1 54.4(2) . . . . ?
N6 C3 Fe1 C2 123.63(16) . . . . ?
N5 C3 Fe1 C2 -66.0(2) . . . . ?
N6 C3 Fe1 C4 7.04(18) . . . . ?
N5 C3 Fe1 C4 177.4(2) . . . . ?
N2 C1 Fe1 C3 -127.54(16) . . . . ?
N1 C1 Fe1 C3 64.2(2) . . . . ?
N2 C1 Fe1 C2 2.51(18) . . . . ?
N1 C1 Fe1 C2 -165.8(2) . . . . ?
N2 C1 Fe1 C4 116.83(17) . . . . ?
N1 C1 Fe1 C4 -51.5(2) . . . . ?
N3 C2 Fe1 C3 131.90(16) . . . . ?
N4 C2 Fe1 C3 -68.1(2) . . . . ?
N3 C2 Fe1 C1 1.08(18) . . . . ?
N4 C2 Fe1 C1 161.0(2) . . . . ?
N3 C2 Fe1 C4 -116.84(17) . . . . ?
N4 C2 Fe1 C4 43.1(2) . . . . ?
N7 C4 Fe1 C3 9.20(17) . . . . ?
N8 C4 Fe1 C3 165.5(2) . . . . ?
N7 C4 Fe1 C1 136.87(15) . . . . ?
N8 C4 Fe1 C1 -66.8(2) . . . . ?
N7 C4 Fe1 C2 -114.94(16) . . . . ?
N8 C4 Fe1 C2 41.4(2) . . . . ?
N14 C31 Fe2 C30 118.39(18) . . . . ?
N13 C31 Fe2 C30 -59.9(3) . . . . ?
N14 C31 Fe2 C32 -5.81(19) . . . . ?
N13 C31 Fe2 C32 175.9(2) . . . . ?
N14 C31 Fe2 C29 -119.89(17) . . . . ?
N13 C31 Fe2 C29 61.8(3) . . . . ?
N11 C30 Fe2 C31 126.13(17) . . . . ?
N12 C30 Fe2 C31 -69.6(3) . . . . ?
N11 C30 Fe2 C32 -116.20(17) . . . . ?
N12 C30 Fe2 C32 48.1(3) . . . . ?
N11 C30 Fe2 C29 -3.72(19) . . . . ?
N12 C30 Fe2 C29 160.6(2) . . . . ?
N15 C32 Fe2 C31 -7.59(18) . . . . ?
N16 C32 Fe2 C31 -157.6(2) . . . . ?
N15 C32 Fe2 C30 -135.93(16) . . . . ?
N16 C32 Fe2 C30 74.1(2) . . . . ?
N15 C32 Fe2 C29 114.98(17) . . . . ?
N16 C32 Fe2 C29 -35.0(3) . . . . ?
N10 C29 Fe2 C31 -132.86(16) . . . . ?
N9 C29 Fe2 C31 77.1(2) . . . . ?
N10 C29 Fe2 C30 -1.76(17) . . . . ?
N9 C29 Fe2 C30 -151.8(2) . . . . ?
N10 C29 Fe2 C32 116.24(16) . . . . ?
N9 C29 Fe2 C32 -33.8(3) . . . . ?
N18 C57 Fe3 C59 -128.51(17) . . . . ?
N17 C57 Fe3 C59 66.6(3) . . . . ?
N18 C57 Fe3 C58 -0.12(19) . . . . ?
N17 C57 Fe3 C58 -165.0(2) . . . . ?
N18 C57 Fe3 C60 111.15(17) . . . . ?
N17 C57 Fe3 C60 -53.7(3) . . . . ?
N22 C59 Fe3 C57 -125.67(16) . . . . ?
N21 C59 Fe3 C57 69.8(3) . . . . ?
N22 C59 Fe3 C58 113.06(17) . . . . ?
N21 C59 Fe3 C58 -51.4(3) . . . . ?
N22 C59 Fe3 C60 0.57(18) . . . . ?
N21 C59 Fe3 C60 -163.9(2) . . . . ?
N19 C58 Fe3 C57 1.66(18) . . . . ?
N20 C58 Fe3 C57 160.6(2) . . . . ?
N19 C58 Fe3 C59 134.67(17) . . . . ?
N20 C58 Fe3 C59 -66.4(3) . . . . ?
N19 C58 Fe3 C60 -115.73(17) . . . . ?
N20 C58 Fe3 C60 43.2(3) . . . . ?
N23 C60 Fe3 C57 138.04(15) . . . . ?
N24 C60 Fe3 C57 -68.9(3) . . . . ?
N23 C60 Fe3 C59 5.78(17) . . . . ?
N24 C60 Fe3 C59 158.8(2) . . . . ?
N23 C60 Fe3 C58 -114.23(16) . . . . ?
N24 C60 Fe3 C58 38.8(3) . . . . ?
N2 C1 N1 C5 0.3(2) . . . . ?
Fe1 C1 N1 C5 169.69(18) . . . . ?
N2 C1 N1 C13 176.2(2) . . . . ?
Fe1 C1 N1 C13 -14.3(4) . . . . ?
C6 C5 N1 C1 -0.8(3) . . . . ?
C6 C5 N1 C13 -177.2(2) . . . . ?
C16 C13 N1 C1 8.4(3) . . . . ?
C15 C13 N1 C1 128.3(2) . . . . ?
C14 C13 N1 C1 -111.7(3) . . . . ?
C16 C13 N1 C5 -176.0(2) . . . . ?
C15 C13 N1 C5 -56.1(3) . . . . ?
C14 C13 N1 C5 63.9(3) . . . . ?
N1 C1 N2 C6 0.4(2) . . . . ?
Fe1 C1 N2 C6 -171.14(15) . . . . ?
N1 C1 N2 B1 -169.4(2) . . . . ?
Fe1 C1 N2 B1 19.0(3) . . . . ?
C5 C6 N2 C1 -1.0(3) . . . . ?
C5 C6 N2 B1 169.8(2) . . . . ?
N3 B1 N2 C1 -42.4(3) . . . . ?
N3 B1 N2 C6 148.6(2) . . . . ?
N4 C2 N3 C7 -2.2(3) . . . . ?
Fe1 C2 N3 C7 163.44(17) . . . . ?
N4 C2 N3 B1 166.6(2) . . . . ?
Fe1 C2 N3 B1 -27.7(3) . . . . ?
C8 C7 N3 C2 2.1(3) . . . . ?
C8 C7 N3 B1 -168.0(2) . . . . ?
N2 B1 N3 C2 48.4(3) . . . . ?
N2 B1 N3 C7 -143.7(2) . . . . ?
N3 C2 N4 C8 1.5(3) . . . . ?
Fe1 C2 N4 C8 -160.0(2) . . . . ?
N3 C2 N4 C17 -176.1(2) . . . . ?
Fe1 C2 N4 C17 22.4(3) . . . . ?
C7 C8 N4 C2 -0.3(3) . . . . ?
C7 C8 N4 C17 177.5(2) . . . . ?
C18 C17 N4 C2 -77.1(3) . . . . ?
C20 C17 N4 C2 162.1(2) . . . . ?
C19 C17 N4 C2 43.5(3) . . . . ?
C18 C17 N4 C8 105.5(3) . . . . ?
C20 C17 N4 C8 -15.3(3) . . . . ?
C19 C17 N4 C8 -133.9(2) . . . . ?
N6 C3 N5 C9 1.2(2) . . . . ?
Fe1 C3 N5 C9 -170.06(17) . . . . ?
N6 C3 N5 C21 179.90(19) . . . . ?
Fe1 C3 N5 C21 8.6(3) . . . . ?
C10 C9 N5 C3 -0.3(3) . . . . ?
C10 C9 N5 C21 -179.1(2) . . . . ?
C23 C21 N5 C3 3.0(3) . . . . ?
C22 C21 N5 C3 -117.9(2) . . . . ?
C24 C21 N5 C3 123.0(2) . . . . ?
C23 C21 N5 C9 -178.5(2) . . . . ?
C22 C21 N5 C9 60.7(3) . . . . ?
C24 C21 N5 C9 -58.5(3) . . . . ?
N5 C3 N6 C10 -1.7(2) . . . . ?
Fe1 C3 N6 C10 171.30(15) . . . . ?
N5 C3 N6 B2 -174.1(2) . . . . ?
Fe1 C3 N6 B2 -1.1(3) . . . . ?
C9 C10 N6 C3 1.5(3) . . . . ?
C9 C10 N6 B2 175.1(2) . . . . ?
N7 B2 N6 C3 -20.6(4) . . . . ?
N7 B2 N6 C10 167.6(2) . . . . ?
N8 C4 N7 C11 -2.3(2) . . . . ?
Fe1 C4 N7 C11 161.37(16) . . . . ?
N8 C4 N7 B2 159.7(2) . . . . ?
Fe1 C4 N7 B2 -36.6(3) . . . . ?
C12 C11 N7 C4 1.9(3) . . . . ?
C12 C11 N7 B2 -162.4(2) . . . . ?
N6 B2 N7 C4 44.2(3) . . . . ?
N6 B2 N7 C11 -155.1(2) . . . . ?
N7 C4 N8 C12 1.9(2) . . . . ?
Fe1 C4 N8 C12 -156.2(2) . . . . ?
N7 C4 N8 C25 -174.48(19) . . . . ?
Fe1 C4 N8 C25 27.5(3) . . . . ?
C11 C12 N8 C4 -0.8(3) . . . . ?
C11 C12 N8 C25 175.6(2) . . . . ?
C26 C25 N8 C4 47.2(3) . . . . ?
C27 C25 N8 C4 -76.3(3) . . . . ?
C28 C25 N8 C4 164.5(2) . . . . ?
C26 C25 N8 C12 -128.7(3) . . . . ?
C27 C25 N8 C12 107.9(3) . . . . ?
C28 C25 N8 C12 -11.4(3) . . . . ?
N10 C29 N9 C33 -1.3(3) . . . . ?
Fe2 C29 N9 C33 150.6(2) . . . . ?
N10 C29 N9 C41 173.0(2) . . . . ?
Fe2 C29 N9 C41 -35.1(4) . . . . ?
C34 C33 N9 C29 0.9(3) . . . . ?
C34 C33 N9 C41 -173.8(2) . . . . ?
C44 C41 N9 C29 -5.7(3) . . . . ?
C42 C41 N9 C29 -126.4(3) . . . . ?
C43 C41 N9 C29 113.8(3) . . . . ?
C44 C41 N9 C33 168.1(2) . . . . ?
C42 C41 N9 C33 47.3(4) . . . . ?
C43 C41 N9 C33 -72.5(3) . . . . ?
N9 C29 N10 C34 1.2(2) . . . . ?
Fe2 C29 N10 C34 -157.71(16) . . . . ?
N9 C29 N10 B3 -167.0(2) . . . . ?
Fe2 C29 N10 B3 34.1(3) . . . . ?
C33 C34 N10 C29 -0.7(3) . . . . ?
C33 C34 N10 B3 167.9(2) . . . . ?
N11 B3 N10 C29 -60.8(3) . . . . ?
N11 B3 N10 C34 132.5(2) . . . . ?
N12 C30 N11 C35 -0.2(2) . . . . ?
Fe2 C30 N11 C35 168.61(16) . . . . ?
N12 C30 N11 B3 169.7(2) . . . . ?
Fe2 C30 N11 B3 -21.5(3) . . . . ?
C36 C35 N11 C30 -0.4(3) . . . . ?
C36 C35 N11 B3 -170.5(2) . . . . ?
N10 B3 N11 C30 52.0(3) . . . . ?
N10 B3 N11 C35 -139.5(2) . . . . ?
N11 C30 N12 C36 0.7(3) . . . . ?
Fe2 C30 N12 C36 -164.9(2) . . . . ?
N11 C30 N12 C45 -178.7(2) . . . . ?
Fe2 C30 N12 C45 15.7(4) . . . . ?
C35 C36 N12 C30 -0.9(3) . . . . ?
C35 C36 N12 C45 178.5(2) . . . . ?
C47 C45 N12 C30 42.9(4) . . . . ?
C46 C45 N12 C30 -79.6(3) . . . . ?
C48 C45 N12 C30 164.3(3) . . . . ?
C47 C45 N12 C36 -136.4(3) . . . . ?
C46 C45 N12 C36 101.1(3) . . . . ?
C48 C45 N12 C36 -15.0(3) . . . . ?
N14 C31 N13 C37 -0.6(2) . . . . ?
Fe2 C31 N13 C37 177.84(19) . . . . ?
N14 C31 N13 C49 -178.95(18) . . . . ?
Fe2 C31 N13 C49 -0.5(3) . . . . ?
C38 C37 N13 C31 0.4(3) . . . . ?
C38 C37 N13 C49 178.77(19) . . . . ?
C51 C49 N13 C31 60.1(3) . . . . ?
C52 C49 N13 C31 179.7(2) . . . . ?
C50 C49 N13 C31 -60.5(3) . . . . ?
C51 C49 N13 C37 -118.0(2) . . . . ?
C52 C49 N13 C37 1.6(3) . . . . ?
C50 C49 N13 C37 121.4(2) . . . . ?
N13 C31 N14 C38 0.6(3) . . . . ?
Fe2 C31 N14 C38 -178.21(16) . . . . ?
N13 C31 N14 B4 171.6(2) . . . . ?
Fe2 C31 N14 B4 -7.2(3) . . . . ?
C37 C38 N14 C31 -0.3(3) . . . . ?
C37 C38 N14 B4 -172.4(2) . . . . ?
N15 B4 N14 C31 32.1(4) . . . . ?
N15 B4 N14 C38 -157.6(2) . . . . ?
N16 C32 N15 C39 1.8(3) . . . . ?
Fe2 C32 N15 C39 -157.00(16) . . . . ?
N16 C32 N15 B4 -163.6(2) . . . . ?
Fe2 C32 N15 B4 37.6(3) . . . . ?
C40 C39 N15 C32 -1.4(3) . . . . ?
C40 C39 N15 B4 165.3(2) . . . . ?
N14 B4 N15 C32 -51.9(4) . . . . ?
N14 B4 N15 C39 144.2(2) . . . . ?
N15 C32 N16 C40 -1.6(3) . . . . ?
Fe2 C32 N16 C40 150.2(2) . . . . ?
N15 C32 N16 C53 170.3(2) . . . . ?
Fe2 C32 N16 C53 -38.0(4) . . . . ?
C39 C40 N16 C32 0.8(3) . . . . ?
C39 C40 N16 C53 -171.7(2) . . . . ?
C54 C53 N16 C32 7.6(4) . . . . ?
C55 C53 N16 C32 128.2(3) . . . . ?
C56 C53 N16 C32 -110.1(3) . . . . ?
C54 C53 N16 C40 178.7(2) . . . . ?
C55 C53 N16 C40 -60.7(3) . . . . ?
C56 C53 N16 C40 60.9(3) . . . . ?
N18 C57 N17 C61 -1.0(3) . . . . ?
Fe3 C57 N17 C61 165.18(19) . . . . ?
N18 C57 N17 C69 175.8(2) . . . . ?
Fe3 C57 N17 C69 -18.1(4) . . . . ?
C62 C61 N17 C57 0.8(3) . . . . ?
C62 C61 N17 C69 -175.9(2) . . . . ?
C70 C69 N17 C57 -166.1(2) . . . . ?
C72 C69 N17 C57 72.5(3) . . . . ?
C71 C69 N17 C57 -48.3(3) . . . . ?
C70 C69 N17 C61 10.1(3) . . . . ?
C72 C69 N17 C61 -111.3(3) . . . . ?
C71 C69 N17 C61 127.9(2) . . . . ?
N17 C57 N18 C62 0.8(3) . . . . ?
Fe3 C57 N18 C62 -168.00(16) . . . . ?
N17 C57 N18 B5 -167.3(2) . . . . ?
Fe3 C57 N18 B5 23.9(3) . . . . ?
C61 C62 N18 C57 -0.4(3) . . . . ?
C61 C62 N18 B5 168.5(2) . . . . ?
N19 B5 N18 C57 -47.4(3) . . . . ?
N19 B5 N18 C62 145.8(2) . . . . ?
N20 C58 N19 C63 -1.6(3) . . . . ?
Fe3 C58 N19 C63 163.58(16) . . . . ?
N20 C58 N19 B5 166.7(2) . . . . ?
Fe3 C58 N19 B5 -28.1(3) . . . . ?
C64 C63 N19 C58 0.9(3) . . . . ?
C64 C63 N19 B5 -168.5(2) . . . . ?
N18 B5 N19 C58 50.9(3) . . . . ?
N18 B5 N19 C63 -141.9(2) . . . . ?
N19 C58 N20 C64 1.7(3) . . . . ?
Fe3 C58 N20 C64 -158.6(2) . . . . ?
N19 C58 N20 C73 -177.3(2) . . . . ?
Fe3 C58 N20 C73 22.5(4) . . . . ?
C63 C64 N20 C58 -1.1(3) . . . . ?
C63 C64 N20 C73 177.9(2) . . . . ?
C74 C73 N20 C58 -85.0(3) . . . . ?
C75 C73 N20 C58 37.0(3) . . . . ?
C76 C73 N20 C58 155.9(2) . . . . ?
C74 C73 N20 C64 96.1(3) . . . . ?
C75 C73 N20 C64 -141.8(3) . . . . ?
C76 C73 N20 C64 -22.9(3) . . . . ?
N22 C59 N21 C65 0.2(2) . . . . ?
Fe3 C59 N21 C65 166.02(19) . . . . ?
N22 C59 N21 C77 173.7(2) . . . . ?
Fe3 C59 N21 C77 -20.4(4) . . . . ?
C66 C65 N21 C59 -0.5(3) . . . . ?
C66 C65 N21 C77 -174.4(2) . . . . ?
C79 C77 N21 C59 16.2(3) . . . . ?
C80 C77 N21 C59 136.5(2) . . . . ?
C78 C77 N21 C59 -103.1(3) . . . . ?
C79 C77 N21 C65 -170.9(2) . . . . ?
C80 C77 N21 C65 -50.7(3) . . . . ?
C78 C77 N21 C65 69.8(3) . . . . ?
N21 C59 N22 C66 0.2(2) . . . . ?
Fe3 C59 N22 C66 -168.68(16) . . . . ?
N21 C59 N22 B6 -168.1(2) . . . . ?
Fe3 C59 N22 B6 23.0(3) . . . . ?
C65 C66 N22 C59 -0.5(3) . . . . ?
C65 C66 N22 B6 168.3(2) . . . . ?
N23 B6 N22 C59 -51.1(3) . . . . ?
N23 B6 N22 C66 142.0(2) . . . . ?
N24 C60 N23 C67 -2.8(2) . . . . ?
Fe3 C60 N23 C67 158.70(15) . . . . ?
N24 C60 N23 B6 161.0(2) . . . . ?
Fe3 C60 N23 B6 -37.5(3) . . . . ?
C68 C67 N23 C60 2.4(3) . . . . ?
C68 C67 N23 B6 -162.3(2) . . . . ?
N22 B6 N23 C60 61.5(3) . . . . ?
N22 B6 N23 C67 -136.5(2) . . . . ?
N23 C60 N24 C68 2.2(2) . . . . ?
Fe3 C60 N24 C68 -152.19(19) . . . . ?
N23 C60 N24 C81 -174.77(19) . . . . ?
Fe3 C60 N24 C81 30.8(4) . . . . ?
C67 C68 N24 C60 -0.8(3) . . . . ?
C67 C68 N24 C81 176.3(2) . . . . ?
C82 C81 N24 C60 40.0(3) . . . . ?
C83 C81 N24 C60 -82.6(3) . . . . ?
C84 C81 N24 C60 158.1(2) . . . . ?
C82 C81 N24 C68 -136.7(2) . . . . ?
C83 C81 N24 C68 100.8(3) . . . . ?
C84 C81 N24 C68 -18.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 1014798'
