# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_imw1849_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1458105'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'12(C28 H22 N6) Co8, 16(B F4), C6 H15 O3 P, H2 O'
_chemical_formula_sum            'C342 H280 B16 Co8 F64 N72 O3.50 P'
_chemical_formula_weight         7345.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   32.8826(6)
_cell_length_b                   30.1786(6)
_cell_length_c                   40.0732(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.4980(10)
_cell_angle_gamma                90
_cell_volume                     39511.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             15004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    3.362
_shelx_estimated_absorpt_T_min   0.326
_shelx_estimated_absorpt_T_max   0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 'sealed tube'
_diffrn_reflns_number            115078
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.993
_diffrn_reflns_theta_max         61.269
_diffrn_reflns_theta_full        61.269
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             30236
_reflns_number_gt                23154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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.

 The structure consists of a coordination cage complex cation with the formula
 Co8(C28H22N6)12,(BF4)16 counter anions, a guest (di-ethyl ethyl phosphonate)
 molecule and half a water molecule. The guest and water molecule are located
 within the cavity of the supramolecular structure. One half of this is found
 within the asymmetric unit. Twelve of the sixteen anions could be located.
 Accordingly the calculated formula does not match the reported formula in which
 all the anions are accounted for.

 AFIX restraint was applied to all the rings within the ligands. SADI restraints
 were applied to the anions. DFIX restraints were used on all bonds within the
 disordered guest. The guest was refine on its own free variable with value of
 0.4624 before SQUEEZE and 0.51861 after. This implies that there is a 0.5
 occupancy of the guest. Per asymmetric unit there is half a cage and half a
 guest meaning a 1:1 guest host complex ratio. Within the guest, the disorder
 of a OEt branch was modelled in parts. Additionally there is an anion and 
 water molecule at half and quarter occupancy respectively. These will be 
 within the symmetry equivalent site to the guest.

 One of the anions is heavily disordered and sits on a symmetry plane. As a 
 result the model contains a long B-F bond which is a result of 2 disordered 
 anions which were not able to be better modelled due to the symmetry plane.

 Weak global restraints were applied to all the ligands and the guest molecule,
 as well as some anions, to achieve a more chemically reasonable model.

 After the cage and anions were located, a very large solvent accessible void
 remained, in which disordered anions and solvent molecules resided. This region
 of diffuse electron density was removed with the SQUEEZE command on PLATON,
 details are given below.


loop_
  _platon_squeeze_void_nr             
  _platon_squeeze_void_average_x      
  _platon_squeeze_void_average_y      
  _platon_squeeze_void_average_z      
  _platon_squeeze_void_volume         
  _platon_squeeze_void_count_electrons
         1    -0.180     0.644     0.055    9593.6    2042.0
         2     0.232     0.814     0.098       7.0      -0.1
         3     0.232     0.186     0.598       7.0      -0.3
         4     0.268     0.314     0.402       7.0      -0.6
         5     0.268     0.686     0.902       7.0      -0.2
         6     0.732     0.314     0.098       7.0      -0.1
         7     0.732     0.686     0.598       7.0      -0.3
         8     0.768     0.814     0.402       7.0      -0.6
         9     0.768     0.186     0.902       7.0      -0.2
_platon_squeeze_details   
;

_vrf_PLAT223_imw1849_0m_a_sq     
;
PROBLEM: Large Solvent/Anion H    Ueq(max)/Ueq(min) .....       10.0 Ratio 
RESPONSE: This is associated with disorder which was modelled as far as possible
;
_vrf_THETM01_imw1849_0m_a_sq     
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5687
RESPONSE: Crystals are typically poorly diffracting. Data was only collected 
to 0.84A resolution as there were no spots present at higher angles
;
_vrf_PLAT023_imw1849_0m_a_sq     
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      61.27 Degree
RESPONCE: This is a consequence of the weak data, see above
;
_vrf_PLAT221_imw1849_0m_a_sq     
;
PROBLEM: Large Solv./Anion  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is associated with disorder which was modelled as far as possible
;
_vrf_CHEMW03_imw1849_0m_a_sq     
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
RESPONSE: Only 12 of the 16 counter ions could be located but all 16 were 
included in the formula
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30236
_refine_ls_number_parameters     1681
_refine_ls_number_restraints     2478
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1143
_refine_ls_wR_factor_ref         0.3782
_refine_ls_wR_factor_gt          0.3583
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_restrained_S_all      1.539
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76598(3) 1.04139(4) 0.61576(3) 0.0291(3) Uani 1 1 d . . . . .
Co2 Co 0.64439(3) 0.71391(4) 0.72376(2) 0.0250(3) Uani 1 1 d . . . . .
Co3 Co 0.59873(3) 0.98348(4) 0.36114(3) 0.0264(3) Uani 1 1 d . . . . .
Co4 Co 1.01310(3) 0.84175(3) 0.53503(2) 0.0232(3) Uani 1 1 d . . . . .
N11A N 0.79961(13) 1.04302(15) 0.57331(9) 0.0394(15) Uani 1 1 d G U . . .
C12A C 0.79251(13) 1.00708(13) 0.55174(10) 0.0315(15) Uani 1 1 d G U . . .
C13A C 0.81038(15) 1.00570(15) 0.52195(10) 0.0397(17) Uani 1 1 d G U . . .
H13A H 0.8055 0.9811 0.5072 0.048 Uiso 1 1 calc R U . . .
C14A C 0.83537(15) 1.04025(18) 0.51372(10) 0.047(2) Uani 1 1 d G U . . .
H14A H 0.8476 1.0393 0.4934 0.057 Uiso 1 1 calc R U . . .
C15A C 0.84247(16) 1.07618(16) 0.53529(12) 0.051(2) Uani 1 1 d G U . . .
H15A H 0.8595 1.0998 0.5297 0.061 Uiso 1 1 calc R U . . .
C16A C 0.82459(15) 1.07757(14) 0.56509(11) 0.049(2) Uani 1 1 d G U . . .
H16A H 0.8294 1.1021 0.5798 0.058 Uiso 1 1 calc R U . . .
N21A N 0.74492(13) 0.98207(12) 0.58863(9) 0.0278(12) Uani 1 1 d G U . . .
N22A N 0.71649(12) 0.94678(14) 0.58942(9) 0.0329(13) Uani 1 1 d G U . . .
C34H C 0.71989(15) 0.91927(13) 0.56112(11) 0.0383(17) Uani 1 1 d G U . . .
H34H H 0.7045 0.8932 0.5554 0.046 Uiso 1 1 calc R U . . .
C24A C 0.75043(15) 0.93757(16) 0.54284(10) 0.0397(18) Uani 1 1 d G U . . .
H24A H 0.7590 0.9259 0.5228 0.048 Uiso 1 1 calc R U . . .
C25A C 0.76590(13) 0.97638(15) 0.55984(10) 0.0306(15) Uani 1 1 d G U . . .
C26A C 0.6926(2) 0.9390(2) 0.61500(17) 0.0320(15) Uani 1 1 d . U . . .
H26A H 0.6663 0.9260 0.6052 0.038 Uiso 1 1 calc R U . . .
H26B H 0.6865 0.9677 0.6253 0.038 Uiso 1 1 calc R U . . .
N31A N 0.59863(12) 0.70033(15) 0.75819(9) 0.0360(14) Uani 1 1 d G U . . .
C32A C 0.59856(14) 0.73065(14) 0.78429(11) 0.0354(15) Uani 1 1 d G U . . .
C33A C 0.57203(16) 0.72491(17) 0.80860(10) 0.053(2) Uani 1 1 d G U . . .
H33A H 0.5720 0.7456 0.8264 0.064 Uiso 1 1 calc R U . . .
C34A C 0.54556(15) 0.6889(2) 0.80679(11) 0.059(2) Uani 1 1 d G U . . .
H34A H 0.5274 0.6849 0.8234 0.071 Uiso 1 1 calc R U . . .
C35A C 0.54563(15) 0.65855(17) 0.78069(13) 0.057(2) Uani 1 1 d G U . . .
H35A H 0.5275 0.6339 0.7795 0.068 Uiso 1 1 calc R U . . .
C36A C 0.57216(15) 0.66428(15) 0.75638(10) 0.0447(19) Uani 1 1 d G U . . .
H36A H 0.5722 0.6436 0.7385 0.054 Uiso 1 1 calc R U . . .
N41A N 0.65325(13) 0.76531(13) 0.75968(9) 0.0316(13) Uani 1 1 d G U . . .
N42A N 0.67979(12) 0.80202(14) 0.76693(10) 0.0345(13) Uani 1 1 d G U . . .
C43A C 0.66890(16) 0.82288(14) 0.79641(11) 0.0456(18) Uani 1 1 d G U . . .
H43A H 0.6816 0.8483 0.8069 0.055 Uiso 1 1 calc R U . . .
C44A C 0.63561(16) 0.79907(17) 0.80738(10) 0.0440(18) Uani 1 1 d G U . . .
H44A H 0.6222 0.8058 0.8265 0.053 Uiso 1 1 calc R U . . .
C45A C 0.62594(13) 0.76348(15) 0.78468(11) 0.0349(15) Uani 1 1 d G U . . .
C46A C 0.7058(2) 0.8165(2) 0.74447(18) 0.0348(16) Uani 1 1 d . U . . .
H46A H 0.7165 0.7903 0.7334 0.042 Uiso 1 1 calc R U . . .
H46B H 0.7294 0.8316 0.7572 0.042 Uiso 1 1 calc R U . . .
C51A C 0.71212(10) 0.90807(12) 0.64263(7) 0.0301(14) Uani 1 1 d G U . . .
C52A C 0.75271(10) 0.89555(13) 0.64201(9) 0.0373(16) Uani 1 1 d G U . . .
H52A H 0.7678 0.9064 0.6249 0.045 Uiso 1 1 calc R U . . .
C53A C 0.77125(8) 0.86718(14) 0.66649(10) 0.0374(17) Uani 1 1 d G U . . .
H53A H 0.7990 0.8586 0.6661 0.045 Uiso 1 1 calc R U . . .
C54A C 0.74920(8) 0.85131(12) 0.69160(9) 0.0371(17) Uani 1 1 d G U . . .
H54A H 0.7619 0.8319 0.7083 0.044 Uiso 1 1 calc R U . . .
C55A C 0.70861(7) 0.86383(8) 0.69222(6) 0.0306(14) Uani 1 1 d G U . . .
C56A C 0.69007(7) 0.89220(9) 0.66773(6) 0.0296(14) Uani 1 1 d G U . . .
C61A C 0.64948(8) 0.90472(12) 0.66835(9) 0.0351(16) Uani 1 1 d G U . . .
H61A H 0.6368 0.9241 0.6516 0.042 Uiso 1 1 calc R U . . .
C62A C 0.62743(8) 0.88885(14) 0.69346(10) 0.0375(17) Uani 1 1 d G U . . .
H62A H 0.5997 0.8974 0.6939 0.045 Uiso 1 1 calc R U . . .
C63A C 0.64596(10) 0.86047(13) 0.71794(9) 0.0342(16) Uani 1 1 d G U . . .
H63A H 0.6309 0.8496 0.7351 0.041 Uiso 1 1 calc R U . . .
C64A C 0.68655(10) 0.84796(12) 0.71732(8) 0.0331(15) Uani 1 1 d G U . . .
N11B N 0.79087(13) 1.10319(12) 0.63630(11) 0.0387(14) Uani 1 1 d G U . . .
C12B C 0.76798(12) 1.14040(15) 0.62584(11) 0.0424(18) Uani 1 1 d G U . . .
C13B C 0.78264(17) 1.18246(13) 0.63477(13) 0.054(2) Uani 1 1 d G U . . .
H13B H 0.7670 1.2079 0.6276 0.065 Uiso 1 1 calc R U . . .
C14B C 0.82018(17) 1.18730(13) 0.65416(13) 0.054(2) Uani 1 1 d G U . . .
H14B H 0.8302 1.2160 0.6603 0.065 Uiso 1 1 calc R U . . .
C15B C 0.84306(13) 1.15009(17) 0.66463(12) 0.050(2) Uani 1 1 d G U . . .
H15B H 0.8687 1.1534 0.6779 0.060 Uiso 1 1 calc R U . . .
C16B C 0.82841(13) 1.10803(14) 0.65570(12) 0.0420(18) Uani 1 1 d G U . . .
H16B H 0.8441 1.0826 0.6628 0.050 Uiso 1 1 calc R U . . .
N21B N 0.72474(13) 1.08982(13) 0.59357(11) 0.0339(13) Uani 1 1 d G U . . .
N22B N 0.68533(14) 1.08955(14) 0.57497(11) 0.0437(16) Uani 1 1 d G U . . .
C23B C 0.66862(14) 1.13282(17) 0.57631(15) 0.058(2) Uani 1 1 d G U . . .
H23B H 0.6426 1.1421 0.5660 0.069 Uiso 1 1 calc R U . . .
C24B C 0.69770(19) 1.15982(13) 0.59574(16) 0.062(2) Uani 1 1 d G U . . .
H24B H 0.6945 1.1903 0.6007 0.074 Uiso 1 1 calc R U . . .
C25B C 0.73238(14) 1.13325(15) 0.60641(13) 0.0459(19) Uani 1 1 d G U . . .
C26B C 0.6722(2) 1.0542(3) 0.55525(17) 0.0373(17) Uani 1 1 d . U . . .
H26C H 0.6421 1.0561 0.5501 0.045 Uiso 1 1 calc R U . . .
H26D H 0.6784 1.0267 0.5683 0.045 Uiso 1 1 calc R U . . .
N31B N 0.58021(13) 0.92540(12) 0.33425(10) 0.0336(13) Uani 1 1 d G U . . .
C32B C 0.60383(11) 0.88801(14) 0.34272(10) 0.0301(15) Uani 1 1 d G U . . .
C33B C 0.59206(15) 0.84714(12) 0.32883(12) 0.0408(17) Uani 1 1 d G U . . .
H33B H 0.6082 0.8216 0.3346 0.049 Uiso 1 1 calc R U . . .
C34B C 0.55666(16) 0.84366(14) 0.30648(12) 0.053(2) Uani 1 1 d G U . . .
H34B H 0.5486 0.8157 0.2970 0.064 Uiso 1 1 calc R U . . .
C35B C 0.53304(13) 0.88105(18) 0.29802(11) 0.055(2) Uani 1 1 d G U . . .
H35B H 0.5088 0.8787 0.2827 0.066 Uiso 1 1 calc R U . . .
C36B C 0.54481(12) 0.92192(15) 0.31190(11) 0.0455(19) Uani 1 1 d G U . . .
H36B H 0.5287 0.9475 0.3061 0.055 Uiso 1 1 calc R U . . .
N41B N 0.64797(11) 0.93837(11) 0.37576(10) 0.0243(12) Uani 1 1 d G U . . .
N42B N 0.68693(11) 0.93728(12) 0.39506(10) 0.0303(13) Uani 1 1 d G U . . .
C43B C 0.70176(11) 0.89309(14) 0.39493(11) 0.0342(16) Uani 1 1 d G U . . .
H43B H 0.7272 0.8829 0.4059 0.041 Uiso 1 1 calc R U . . .
C44B C 0.67196(14) 0.86688(10) 0.37555(12) 0.0340(16) Uani 1 1 d G U . . .
H44B H 0.6739 0.8360 0.3713 0.041 Uiso 1 1 calc R U . . .
C45B C 0.63872(11) 0.89487(13) 0.36371(10) 0.0268(14) Uani 1 1 d G U . . .
C46B C 0.7032(2) 0.9718(2) 0.41465(17) 0.0315(15) Uani 1 1 d . U . . .
H46C H 0.6965 0.9998 0.4025 0.038 Uiso 1 1 calc R U . . .
H46D H 0.7334 0.9687 0.4175 0.038 Uiso 1 1 calc R U . . .
C51B C 0.69102(11) 1.05016(11) 0.52190(7) 0.0330(15) Uani 1 1 d G U . . .
C52B C 0.71717(12) 1.08306(10) 0.51273(9) 0.0391(17) Uani 1 1 d G U . . .
H52B H 0.7237 1.1076 0.5272 0.047 Uiso 1 1 calc R U . . .
C53B C 0.73378(12) 1.08001(11) 0.48242(10) 0.0408(18) Uani 1 1 d G U . . .
H53B H 0.7517 1.1025 0.4761 0.049 Uiso 1 1 calc R U . . .
C54B C 0.72424(11) 1.04407(11) 0.46129(8) 0.0371(16) Uani 1 1 d G U . . .
H54B H 0.7356 1.0420 0.4406 0.044 Uiso 1 1 calc R U . . .
C55B C 0.69809(8) 1.01117(9) 0.47046(6) 0.0308(15) Uani 1 1 d G U . . .
C56B C 0.68148(8) 1.01422(9) 0.50077(6) 0.0315(15) Uani 1 1 d G U . . .
C61B C 0.65533(11) 0.98132(11) 0.50995(8) 0.0349(16) Uani 1 1 d G U . . .
H61B H 0.6440 0.9834 0.5307 0.042 Uiso 1 1 calc R U . . .
C62B C 0.64578(11) 0.94537(10) 0.48882(9) 0.0338(16) Uani 1 1 d G U . . .
H62B H 0.6279 0.9229 0.4951 0.041 Uiso 1 1 calc R U . . .
C63B C 0.66239(12) 0.94233(10) 0.45851(9) 0.0354(16) Uani 1 1 d G U . . .
H63B H 0.6559 0.9178 0.4441 0.043 Uiso 1 1 calc R U . . .
C64B C 0.68854(11) 0.97522(11) 0.44933(7) 0.0295(14) Uani 1 1 d G U . . .
N11C N 0.72867(11) 1.03204(14) 0.65540(8) 0.0303(13) Uani 1 1 d G U . . .
C12C C 0.74637(9) 1.00629(15) 0.68193(10) 0.0296(14) Uani 1 1 d G U . . .
C13C C 0.72363(13) 0.99428(15) 0.70770(9) 0.0350(16) Uani 1 1 d G U . . .
H13C H 0.7357 0.9767 0.7258 0.042 Uiso 1 1 calc R U . . .
C14C C 0.68319(12) 1.00802(16) 0.70695(9) 0.0384(17) Uani 1 1 d G U . . .
H14C H 0.6676 0.9998 0.7246 0.046 Uiso 1 1 calc R U . . .
C15C C 0.66549(10) 1.03377(17) 0.68043(11) 0.0356(16) Uani 1 1 d G U . . .
H15C H 0.6378 1.0432 0.6799 0.043 Uiso 1 1 calc R U . . .
C16C C 0.68823(12) 1.04578(15) 0.65466(9) 0.0384(17) Uani 1 1 d G U . . .
H16C H 0.6761 1.0634 0.6365 0.046 Uiso 1 1 calc R U . . .
N21C N 0.80550(12) 1.00751(16) 0.65273(9) 0.0358(14) Uani 1 1 d G U . . .
N22C N 0.84762(11) 0.99630(18) 0.65884(10) 0.0447(16) Uani 1 1 d G U . . .
C23C C 0.85486(12) 0.9783(2) 0.69171(11) 0.054(2) Uani 1 1 d G U . . .
H23C H 0.8804 0.9680 0.7023 0.065 Uiso 1 1 calc R U . . .
C24C C 0.81721(15) 0.9784(2) 0.70592(9) 0.047(2) Uani 1 1 d G U . . .
H24C H 0.8131 0.9682 0.7277 0.057 Uiso 1 1 calc R U . . .
C25C C 0.78670(10) 0.99644(18) 0.68182(11) 0.0341(15) Uani 1 1 d G U . . .
C26C C 0.8735(2) 1.0005(3) 0.6348(2) 0.048(2) Uani 1 1 d . U . . .
H26E H 0.9019 1.0026 0.6461 0.057 Uiso 1 1 calc R U . . .
H26F H 0.8673 1.0286 0.6226 0.057 Uiso 1 1 calc R U . . .
N31C N 1.05252(11) 0.83696(14) 0.49509(8) 0.0275(12) Uani 1 1 d G U . . .
C32C C 1.03733(10) 0.85781(14) 0.46533(10) 0.0294(14) Uani 1 1 d G U . . .
C33C C 1.05892(13) 0.85557(16) 0.43749(8) 0.0361(17) Uani 1 1 d G U . . .
H33C H 1.0485 0.8698 0.4172 0.043 Uiso 1 1 calc R U . . .
C34C C 1.09569(13) 0.83249(18) 0.43941(9) 0.0434(18) Uani 1 1 d G U . . .
H34C H 1.1104 0.8310 0.4204 0.052 Uiso 1 1 calc R U . . .
C35C C 1.11087(11) 0.81164(17) 0.46916(11) 0.0440(19) Uani 1 1 d G U . . .
H35C H 1.1360 0.7959 0.4705 0.053 Uiso 1 1 calc R U . . .
C36C C 1.08929(12) 0.81388(15) 0.49700(9) 0.0375(17) Uani 1 1 d G U . . .
H36C H 1.0997 0.7996 0.5173 0.045 Uiso 1 1 calc R U . . .
N41C N 0.97764(10) 0.86964(13) 0.49245(8) 0.0221(11) Uani 1 1 d G U . . .
N42C N 0.93841(9) 0.88920(14) 0.48483(8) 0.0266(12) Uani 1 1 d G U . . .
C43C C 0.93634(11) 0.90768(14) 0.45210(9) 0.0266(14) Uani 1 1 d G U . . .
H43C H 0.9136 0.9228 0.4406 0.032 Uiso 1 1 calc R U . . .
C44C C 0.97430(13) 0.89954(16) 0.43948(8) 0.0297(15) Uani 1 1 d G U . . .
H44C H 0.9814 0.9083 0.4181 0.036 Uiso 1 1 calc R U . . .
C45C C 0.99982(9) 0.87603(15) 0.46442(10) 0.0283(14) Uani 1 1 d G U . . .
C46C C 0.90975(19) 0.8899(2) 0.50708(16) 0.0253(14) Uani 1 1 d . U . . .
H46E H 0.9121 0.8621 0.5203 0.030 Uiso 1 1 calc R U . . .
H46F H 0.8822 0.8902 0.4942 0.030 Uiso 1 1 calc R U . . .
C51C C 0.87181(11) 0.96303(11) 0.60924(7) 0.0349(16) Uani 1 1 d G U . . .
C52C C 0.84643(11) 0.92738(13) 0.61422(8) 0.0383(17) Uani 1 1 d G U . . .
H52C H 0.8313 0.9270 0.6331 0.046 Uiso 1 1 calc R U . . .
C53C C 0.84317(10) 0.89226(11) 0.59163(9) 0.0335(16) Uani 1 1 d G U . . .
H53C H 0.8258 0.8679 0.5950 0.040 Uiso 1 1 calc R U . . .
C54C C 0.86530(10) 0.89280(9) 0.56406(8) 0.0304(15) Uani 1 1 d G U . . .
H54C H 0.8631 0.8688 0.5486 0.036 Uiso 1 1 calc R U . . .
C55C C 0.89068(7) 0.92846(8) 0.55908(6) 0.0269(14) Uani 1 1 d G U . . .
C56C C 0.89394(7) 0.96358(8) 0.58167(6) 0.0296(14) Uani 1 1 d G U . . .
C61C C 0.91932(10) 0.99924(9) 0.57670(8) 0.0326(15) Uani 1 1 d G U . . .
H61C H 0.9215 1.0232 0.5921 0.039 Uiso 1 1 calc R U . . .
C62C C 0.94145(10) 0.99978(11) 0.54913(9) 0.0313(15) Uani 1 1 d G U . . .
H62C H 0.9588 1.0242 0.5457 0.038 Uiso 1 1 calc R U . . .
C63C C 0.93820(10) 0.96467(12) 0.52654(7) 0.0289(15) Uani 1 1 d G U . . .
H63C H 0.9533 0.9650 0.5077 0.035 Uiso 1 1 calc R U . . .
C64C C 0.91281(10) 0.92901(10) 0.53152(7) 0.0266(14) Uani 1 1 d G U . . .
N11D N 0.68853(10) 0.67145(12) 0.75035(9) 0.0273(12) Uani 1 1 d G U . . .
C12D C 0.68635(11) 0.62723(13) 0.74062(9) 0.0277(14) Uani 1 1 d G U . . .
C13D C 0.71567(13) 0.59731(10) 0.75450(11) 0.0331(15) Uani 1 1 d G U . . .
H13D H 0.7142 0.5671 0.7478 0.040 Uiso 1 1 calc R U . . .
C14D C 0.74716(12) 0.61162(13) 0.77810(11) 0.0352(16) Uani 1 1 d G U . . .
H14D H 0.7672 0.5912 0.7876 0.042 Uiso 1 1 calc R U . . .
C15D C 0.74934(11) 0.65584(14) 0.78783(10) 0.0380(17) Uani 1 1 d G U . . .
H15D H 0.7709 0.6656 0.8040 0.046 Uiso 1 1 calc R U . . .
C16D C 0.72003(13) 0.68576(11) 0.77396(10) 0.0341(16) Uani 1 1 d G U . . .
H16D H 0.7215 0.7160 0.7806 0.041 Uiso 1 1 calc R U . . .
N21D N 0.63037(12) 0.65022(10) 0.70190(10) 0.0264(12) Uani 1 1 d G U . . .
N22D N 0.59849(11) 0.63049(13) 0.67999(10) 0.0326(13) Uani 1 1 d G U . . .
C23D C 0.60363(14) 0.58380(12) 0.68180(11) 0.0386(17) Uani 1 1 d G U . . .
H23D H 0.5866 0.5624 0.6697 0.046 Uiso 1 1 calc R U . . .
C24D C 0.63869(15) 0.57468(11) 0.70484(12) 0.0378(16) Uani 1 1 d G U . . .
H24D H 0.6492 0.5461 0.7109 0.045 Uiso 1 1 calc R U . . .
C25D C 0.65522(11) 0.61573(14) 0.71726(10) 0.0309(14) Uani 1 1 d G U . . .
C26D C 0.5701(2) 0.6547(2) 0.65927(16) 0.0315(15) Uani 1 1 d . U . . .
H26G H 0.5631 0.6817 0.6714 0.038 Uiso 1 1 calc R U . . .
H26H H 0.5448 0.6369 0.6548 0.038 Uiso 1 1 calc R U . . .
N31D N 0.44189(12) 0.68920(13) 0.42934(10) 0.0331(13) Uani 1 1 d G U . . .
C32D C 0.44221(13) 0.73524(13) 0.43042(11) 0.0357(16) Uani 1 1 d G U . . .
C33D C 0.41358(15) 0.75924(12) 0.40955(14) 0.0458(19) Uani 1 1 d G U . . .
H33D H 0.4138 0.7907 0.4103 0.055 Uiso 1 1 calc R U . . .
C34D C 0.38464(14) 0.73721(16) 0.38760(14) 0.060(2) Uani 1 1 d G U . . .
H34D H 0.3651 0.7536 0.3733 0.072 Uiso 1 1 calc R U . . .
C35D C 0.38432(15) 0.69117(17) 0.38652(13) 0.061(2) Uani 1 1 d G U . . .
H35D H 0.3645 0.6761 0.3715 0.073 Uiso 1 1 calc R U . . .
C36D C 0.41294(15) 0.66717(12) 0.40740(12) 0.0447(19) Uani 1 1 d G U . . .
H36D H 0.4127 0.6357 0.4067 0.054 Uiso 1 1 calc R U . . .
N41D N 0.50100(12) 0.72660(10) 0.47090(10) 0.0278(12) Uani 1 1 d G U . . .
N42D N 0.52891(11) 0.75426(13) 0.49092(10) 0.0314(13) Uani 1 1 d G U . . .
C43D C 0.51706(14) 0.79897(11) 0.48446(11) 0.0358(16) Uani 1 1 d G U . . .
H43D H 0.5304 0.8244 0.4944 0.043 Uiso 1 1 calc R U . . .
C44D C 0.48183(14) 0.79894(12) 0.46044(12) 0.0342(16) Uani 1 1 d G U . . .
H44D H 0.4674 0.8244 0.4515 0.041 Uiso 1 1 calc R U . . .
C45D C 0.47190(11) 0.75421(14) 0.45206(10) 0.0328(15) Uani 1 1 d G U . . .
C46D C 0.5591(2) 0.7389(2) 0.51384(16) 0.0267(14) Uani 1 1 d . U . . .
H46G H 0.5814 0.7612 0.5164 0.032 Uiso 1 1 calc R U . . .
H46H H 0.5705 0.7116 0.5048 0.032 Uiso 1 1 calc R U . . .
C51D C 0.58420(9) 0.66841(12) 0.62570(6) 0.0288(14) Uani 1 1 d G U . . .
C52D C 0.62246(9) 0.65461(12) 0.61819(8) 0.0283(15) Uani 1 1 d G U . . .
H52D H 0.6397 0.6378 0.6341 0.034 Uiso 1 1 calc R U . . .
C53D C 0.63553(8) 0.66543(13) 0.58741(9) 0.0360(17) Uani 1 1 d G U . . .
H53D H 0.6617 0.6560 0.5823 0.043 Uiso 1 1 calc R U . . .
C54D C 0.61034(8) 0.69005(12) 0.56415(7) 0.0294(15) Uani 1 1 d G U . . .
H54D H 0.6193 0.6974 0.5431 0.035 Uiso 1 1 calc R U . . .
C55D C 0.57209(7) 0.70385(8) 0.57167(6) 0.0283(14) Uani 1 1 d G U . . .
C56D C 0.55902(7) 0.69303(9) 0.60244(6) 0.0303(15) Uani 1 1 d G U . . .
C61D C 0.52076(8) 0.70683(13) 0.60995(7) 0.0338(16) Uani 1 1 d G U . . .
H61D H 0.5118 0.6994 0.6310 0.041 Uiso 1 1 calc R U . . .
C62D C 0.49558(8) 0.73145(13) 0.58669(9) 0.0351(16) Uani 1 1 d G U . . .
H62D H 0.4694 0.7409 0.5918 0.042 Uiso 1 1 calc R U . . .
C63D C 0.50865(9) 0.74227(12) 0.55592(8) 0.0302(15) Uani 1 1 d G U . . .
H63D H 0.4914 0.7591 0.5400 0.036 Uiso 1 1 calc R U . . .
C64D C 0.54690(9) 0.72847(11) 0.54840(6) 0.0270(14) Uani 1 1 d G U . . .
N11E N 0.60488(11) 0.75433(14) 0.69108(9) 0.0298(13) Uani 1 1 d G U . . .
C12E C 0.62189(10) 0.76998(15) 0.66313(10) 0.0291(14) Uani 1 1 d G U . . .
C13E C 0.59866(13) 0.79602(16) 0.63953(9) 0.0366(17) Uani 1 1 d G U . . .
H13E H 0.6103 0.8067 0.6204 0.044 Uiso 1 1 calc R U . . .
C14E C 0.55841(13) 0.80641(16) 0.64388(10) 0.0448(19) Uani 1 1 d G U . . .
H14E H 0.5425 0.8242 0.6278 0.054 Uiso 1 1 calc R U . . .
C15E C 0.54140(10) 0.79077(18) 0.67183(11) 0.0445(19) Uani 1 1 d G U . . .
H15E H 0.5139 0.7979 0.6748 0.053 Uiso 1 1 calc R U . . .
C16E C 0.56464(12) 0.76473(16) 0.69543(9) 0.0402(18) Uani 1 1 d G U . . .
H16E H 0.5530 0.7540 0.7145 0.048 Uiso 1 1 calc R U . . .
N21E N 0.68432(11) 0.73572(14) 0.68703(8) 0.0253(12) Uani 1 1 d G U . . .
N22E N 0.72541(10) 0.73274(15) 0.67949(9) 0.0295(12) Uani 1 1 d G U . . .
C23E C 0.72811(11) 0.75528(18) 0.64871(10) 0.0409(18) Uani 1 1 d G U . . .
H23E H 0.7521 0.7585 0.6377 0.049 Uiso 1 1 calc R U . . .
C24E C 0.68870(14) 0.77218(18) 0.63723(9) 0.0408(18) Uani 1 1 d G U . . .
H24E H 0.6817 0.7887 0.6172 0.049 Uiso 1 1 calc R U . . .
C25E C 0.66164(10) 0.76009(16) 0.66091(11) 0.0299(15) Uani 1 1 d G U . . .
C26E C 0.7551(2) 0.7065(2) 0.69674(16) 0.0288(15) Uani 1 1 d . U . . .
H26I H 0.7522 0.7084 0.7210 0.035 Uiso 1 1 calc R U . . .
H26J H 0.7823 0.7187 0.6934 0.035 Uiso 1 1 calc R U . . .
N31E N 0.95350(13) 0.47656(16) 0.65890(12) 0.0415(16) Uani 1 1 d G U . . .
C32E C 0.94634(13) 0.4503(2) 0.68615(13) 0.049(2) Uani 1 1 d G U . . .
C33E C 0.97592(18) 0.4204(2) 0.69953(15) 0.072(3) Uani 1 1 d G U . . .
H33E H 0.9710 0.4025 0.7181 0.087 Uiso 1 1 calc R U . . .
C34E C 1.01265(17) 0.4167(2) 0.68566(19) 0.101(4) Uani 1 1 d G U . . .
H34E H 1.0329 0.3962 0.6948 0.121 Uiso 1 1 calc R U . . .
C35E C 1.01981(14) 0.4429(3) 0.65841(18) 0.090(4) Uani 1 1 d G U . . .
H35E H 1.0449 0.4403 0.6489 0.108 Uiso 1 1 calc R U . . .
C36E C 0.99023(15) 0.4728(2) 0.64503(14) 0.059(3) Uani 1 1 d G U . . .
H36E H 0.9951 0.4908 0.6264 0.071 Uiso 1 1 calc R U . . .
N41E N 0.88111(12) 0.48531(13) 0.68194(10) 0.0312(13) Uani 1 1 d G U . . .
N42E N 0.84403(10) 0.48027(14) 0.69659(11) 0.0326(13) Uani 1 1 d G U . . .
C43E C 0.84989(13) 0.44634(16) 0.72121(11) 0.0384(17) Uani 1 1 d G U . . .
H43E H 0.8301 0.4361 0.7349 0.046 Uiso 1 1 calc R U . . .
C44E C 0.89060(15) 0.43041(15) 0.72179(12) 0.0406(17) Uani 1 1 d G U . . .
H44E H 0.9028 0.4076 0.7359 0.049 Uiso 1 1 calc R U . . .
C45E C 0.90989(10) 0.45450(16) 0.69752(12) 0.0358(16) Uani 1 1 d G U . . .
C46E C 0.8103(2) 0.5064(2) 0.68693(18) 0.0320(15) Uani 1 1 d . U . . .
H46I H 0.7859 0.4917 0.6942 0.038 Uiso 1 1 calc R U . . .
H46J H 0.8064 0.5078 0.6621 0.038 Uiso 1 1 calc R U . . .
C51E C 0.75379(9) 0.65726(9) 0.68630(9) 0.0277(14) Uani 1 1 d G U . . .
C52E C 0.72097(9) 0.64299(12) 0.66397(9) 0.0331(16) Uani 1 1 d G U . . .
H52E H 0.7002 0.6633 0.6557 0.040 Uiso 1 1 calc R U . . .
C53E C 0.71852(8) 0.59894(13) 0.65382(8) 0.0370(17) Uani 1 1 d G U . . .
H53E H 0.6961 0.5892 0.6386 0.044 Uiso 1 1 calc R U . . .
C54E C 0.74888(9) 0.56916(10) 0.66599(8) 0.0376(17) Uani 1 1 d G U . . .
H54E H 0.7472 0.5391 0.6590 0.045 Uiso 1 1 calc R U . . .
C55E C 0.78170(7) 0.58343(8) 0.68831(6) 0.0286(14) Uani 1 1 d G U . . .
C56E C 0.78416(7) 0.62749(8) 0.69847(6) 0.0279(14) Uani 1 1 d G U . . .
C61E C 0.81698(9) 0.64176(9) 0.72079(8) 0.0277(14) Uani 1 1 d G U . . .
H61E H 0.8187 0.6719 0.7277 0.033 Uiso 1 1 calc R U . . .
C62E C 0.84734(8) 0.61199(12) 0.73296(8) 0.0305(15) Uani 1 1 d G U . . .
H62E H 0.8698 0.6217 0.7482 0.037 Uiso 1 1 calc R U . . .
C63E C 0.84489(9) 0.56793(11) 0.72280(9) 0.0310(15) Uani 1 1 d G U . . .
H63E H 0.8656 0.5476 0.7311 0.037 Uiso 1 1 calc R U . . .
C64E C 0.81207(9) 0.55366(9) 0.70048(9) 0.0285(14) Uani 1 1 d G U . . .
N11F N 0.61944(13) 1.03783(12) 0.39241(10) 0.0331(13) Uani 1 1 d G U . . .
C12F C 0.60336(13) 1.03908(13) 0.42302(11) 0.0348(15) Uani 1 1 d G U . . .
C13F C 0.61374(15) 1.07351(16) 0.44542(9) 0.0442(18) Uani 1 1 d G U . . .
H13F H 0.6027 1.0744 0.4663 0.053 Uiso 1 1 calc R U . . .
C14F C 0.64020(16) 1.10668(14) 0.43721(12) 0.053(2) Uani 1 1 d G U . . .
H14F H 0.6473 1.1302 0.4525 0.064 Uiso 1 1 calc R U . . .
C15F C 0.65628(15) 1.10542(13) 0.40660(14) 0.051(2) Uani 1 1 d G U . . .
H15F H 0.6744 1.1281 0.4010 0.061 Uiso 1 1 calc R U . . .
C16F C 0.64590(14) 1.07100(15) 0.38420(10) 0.0406(17) Uani 1 1 d G U . . .
H16F H 0.6569 1.0701 0.3633 0.049 Uiso 1 1 calc R U . . .
N21F N 0.56870(12) 0.97236(14) 0.40501(9) 0.0301(12) Uani 1 1 d G U . . .
N22F N 0.53809(13) 0.94455(13) 0.41610(10) 0.0358(13) Uani 1 1 d G U . . .
C23F C 0.52765(15) 0.96160(17) 0.44704(11) 0.0460(19) Uani 1 1 d G U . . .
H23F H 0.5080 0.9495 0.4601 0.055 Uiso 1 1 calc R U . . .
C24F C 0.55181(17) 0.99995(17) 0.45507(10) 0.0443(18) Uani 1 1 d G U . . .
H24F H 0.5511 1.0180 0.4744 0.053 Uiso 1 1 calc R U . . .
C25F C 0.57718(14) 1.00660(13) 0.42909(12) 0.0352(15) Uani 1 1 d G U . . .
C26F C 0.5249(2) 0.9061(2) 0.40053(17) 0.0322(15) Uani 1 1 d . U . . .
H26K H 0.5251 0.9099 0.3760 0.039 Uiso 1 1 calc R U . . .
H26L H 0.4961 0.9010 0.4047 0.039 Uiso 1 1 calc R U . . .
N31F N 0.46627(11) 0.59305(11) 0.44928(9) 0.0276(12) Uani 1 1 d G U . . .
C32F C 0.48131(11) 0.57800(12) 0.42027(9) 0.0255(14) Uani 1 1 d G U . . .
C33F C 0.46715(13) 0.53831(13) 0.40566(8) 0.0294(15) Uani 1 1 d G U . . .
H33F H 0.4774 0.5280 0.3858 0.035 Uiso 1 1 calc R U . . .
C34F C 0.43796(13) 0.51368(11) 0.42006(10) 0.0311(15) Uani 1 1 d G U . . .
H34F H 0.4283 0.4866 0.4101 0.037 Uiso 1 1 calc R U . . .
C35F C 0.42293(12) 0.52874(13) 0.44907(10) 0.0318(15) Uani 1 1 d G U . . .
H35F H 0.4030 0.5119 0.4589 0.038 Uiso 1 1 calc R U . . .
C36F C 0.43708(12) 0.56842(13) 0.46368(8) 0.0310(15) Uani 1 1 d G U . . .
H36F H 0.4268 0.5787 0.4835 0.037 Uiso 1 1 calc R U . . .
N41F N 0.52262(11) 0.64301(13) 0.42433(8) 0.0240(11) Uani 1 1 d G U . . .
N42F N 0.55246(12) 0.66316(11) 0.40628(10) 0.0296(12) Uani 1 1 d G U . . .
C43F C 0.55777(13) 0.63588(15) 0.37823(9) 0.0310(15) Uani 1 1 d G U . . .
H43F H 0.5759 0.6414 0.3619 0.037 Uiso 1 1 calc R U . . .
C44F C 0.53122(14) 0.59887(13) 0.37895(10) 0.0300(15) Uani 1 1 d G U . . .
H44F H 0.5285 0.5753 0.3631 0.036 Uiso 1 1 calc R U . . .
C45F C 0.50950(12) 0.60327(12) 0.40744(10) 0.0272(14) Uani 1 1 d G U . . .
C46F C 0.5714(2) 0.7026(2) 0.41535(17) 0.0303(15) Uani 1 1 d . U . . .
H46K H 0.5993 0.7022 0.4084 0.036 Uiso 1 1 calc R U . . .
H46L H 0.5741 0.7052 0.4401 0.036 Uiso 1 1 calc R U . . .
C51F C 0.54967(11) 0.86481(8) 0.41140(9) 0.0323(15) Uani 1 1 d G U . . .
C53F C 0.58309(11) 0.86980(10) 0.43564(9) 0.0325(15) Uani 1 1 d G U . . .
H53F H 0.5909 0.8985 0.4437 0.039 Uiso 1 1 calc R U . . .
C52F C 0.60506(10) 0.83282(12) 0.44800(8) 0.0348(16) Uani 1 1 d G U . . .
H52F H 0.6279 0.8362 0.4646 0.042 Uiso 1 1 calc R U . . .
C54F C 0.59361(9) 0.79084(10) 0.43614(8) 0.0326(15) Uani 1 1 d G U . . .
H54F H 0.6086 0.7656 0.4446 0.039 Uiso 1 1 calc R U . . .
C55F C 0.56019(7) 0.78585(8) 0.41190(6) 0.0299(14) Uani 1 1 d G U . . .
C56F C 0.53822(7) 0.82283(8) 0.39953(6) 0.0301(14) Uani 1 1 d G U . . .
C61F C 0.50480(9) 0.81784(11) 0.37530(8) 0.0361(16) Uani 1 1 d G U . . .
H61F H 0.4898 0.8431 0.3668 0.043 Uiso 1 1 calc R U . . .
C62F C 0.49335(10) 0.77586(12) 0.36343(8) 0.0371(17) Uani 1 1 d G U . . .
H62F H 0.4705 0.7725 0.3469 0.044 Uiso 1 1 calc R U . . .
C63F C 0.51531(11) 0.73888(10) 0.37579(9) 0.0330(16) Uani 1 1 d G U . . .
H63F H 0.5075 0.7102 0.3677 0.040 Uiso 1 1 calc R U . . .
C64F C 0.54874(10) 0.74387(8) 0.40003(9) 0.0286(14) Uani 1 1 d G U . . .
B11S B 0.2915(3) 0.7379(3) 0.3151(2) 0.100(9) Uiso 0.5 1 d D U P A -2
F11S F 0.3062(2) 0.7741(2) 0.33409(17) 0.0345(18) Uiso 0.5 1 d D U P A -2
F12S F 0.2510(2) 0.7312(3) 0.3200(2) 0.060(3) Uiso 0.5 1 d D U P A -2
F13S F 0.3145(2) 0.7009(2) 0.3254(2) 0.059(3) Uiso 0.5 1 d D U P A -2
F14S F 0.2934(3) 0.7462(3) 0.28121(19) 0.089(4) Uiso 0.5 1 d D U P A -2
B21S B 0.43516(16) 0.90405(18) 0.47001(13) 0.0240(16) Uiso 1 1 d D . . . .
F21S F 0.40635(16) 0.87973(18) 0.48475(13) 0.0822(17) Uiso 1 1 d D . . . .
F22S F 0.47382(14) 0.89500(18) 0.48655(13) 0.0761(16) Uiso 1 1 d D . . . .
F23S F 0.43439(15) 0.89090(16) 0.43678(10) 0.0644(14) Uiso 1 1 d D . . . .
F24S F 0.42751(17) 0.94840(16) 0.47210(14) 0.0790(17) Uiso 1 1 d D . . . .
B31S B 0.67540(16) 0.54748(18) 0.56758(13) 0.0273(17) Uiso 1 1 d D . . . .
F31S F 0.70374(12) 0.58157(13) 0.56980(10) 0.0444(11) Uiso 1 1 d D . . . .
F32S F 0.69557(15) 0.50735(15) 0.57297(13) 0.0711(15) Uiso 1 1 d D . . . .
F33S F 0.64865(12) 0.55327(14) 0.59170(10) 0.0460(11) Uiso 1 1 d D . . . .
F34S F 0.65344(13) 0.54722(15) 0.53625(10) 0.0546(12) Uiso 1 1 d D . . . .
B41S B 0.48992(17) 0.55761(19) 0.65235(14) 0.0350(19) Uiso 1 1 d D . . . .
F41S F 0.52332(12) 0.55518(14) 0.63432(10) 0.0490(11) Uiso 1 1 d D . . . .
F42S F 0.45894(16) 0.58136(19) 0.63467(14) 0.0902(19) Uiso 1 1 d D . . . .
F43S F 0.47589(15) 0.51506(14) 0.65731(12) 0.0629(14) Uiso 1 1 d D . . . .
F44S F 0.50202(13) 0.57783(14) 0.68283(10) 0.0515(12) Uiso 1 1 d D . . . .
B51S B 0.6490(2) 0.7289(2) 0.34150(18) 0.057(3) Uiso 1 1 d D . . . .
F51S F 0.6682(2) 0.7197(2) 0.31331(16) 0.115(2) Uiso 1 1 d D . . . .
F52S F 0.6719(2) 0.7596(2) 0.35978(19) 0.138(3) Uiso 1 1 d D . . . .
F53S F 0.6108(2) 0.7463(3) 0.3307(2) 0.164(4) Uiso 1 1 d D . . . .
F54S F 0.6438(2) 0.6908(2) 0.35829(16) 0.104(2) Uiso 1 1 d D . . . .
B61S B 0.4421(3) 0.9626(3) 0.2852(2) 0.038(4) Uiso 0.5 1 d D . P . .
F61S F 0.4758(3) 0.9803(5) 0.2733(3) 0.118(5) Uiso 0.5 1 d D . P . .
F62S F 0.4503(3) 0.9538(3) 0.31903(18) 0.056(2) Uiso 0.5 1 d D . P . .
F63S F 0.4324(5) 0.9231(4) 0.2689(3) 0.183(9) Uiso 0.5 1 d D . P . .
F64S F 0.4099(3) 0.9912(4) 0.2800(3) 0.100(4) Uiso 0.5 1 d D . P . .
B71S B 0.8694(2) 0.6656(3) 0.44885(18) 0.030(4) Uiso 0.5 1 d D . P B -2
F71S F 0.8598(2) 0.6425(2) 0.41993(14) 0.0320(17) Uiso 0.5 1 d D . P B -2
F72S F 0.8432(2) 0.6535(3) 0.47138(17) 0.045(2) Uiso 0.5 1 d D . P B -2
F73S F 0.9083(2) 0.6585(3) 0.4632(2) 0.068(3) Uiso 0.5 1 d D . P B -2
F74S F 0.8648(3) 0.7097(2) 0.4409(2) 0.057(3) Uiso 0.5 1 d D . P B -2
P11G P 0.80856(13) 0.79644(14) 0.50207(10) 0.0421(10) Uiso 0.5 1 d D U P C -1
O11G O 0.8481(4) 0.7996(4) 0.5105(3) 0.020(4) Uiso 0.5 1 d . U P C -1
C11G C 0.7882(3) 0.8531(3) 0.4908(3) 0.031(3) Uiso 0.5 1 d D U P C -1
H11A H 0.7931 0.8731 0.5104 0.037 Uiso 0.5 1 calc R U P C -1
H11B H 0.8022 0.8655 0.4722 0.037 Uiso 0.5 1 calc R U P C -1
C12G C 0.7422(3) 0.8488(5) 0.4798(3) 0.030(3) Uiso 0.5 1 d D U P C -1
H12A H 0.7308 0.8781 0.4737 0.045 Uiso 0.5 1 calc R U P C -1
H12B H 0.7377 0.8290 0.4604 0.045 Uiso 0.5 1 calc R U P C -1
H12C H 0.7287 0.8366 0.4984 0.045 Uiso 0.5 1 calc R U P C -1
O21G O 0.7962(4) 0.7746(4) 0.4654(2) 0.058(3) Uiso 0.5 1 d D U P C -1
C22G C 0.8051(6) 0.7293(4) 0.4582(5) 0.058(5) Uiso 0.5 1 d D U P C -1
H22A H 0.8184 0.7332 0.4375 0.069 Uiso 0.5 1 calc R U P C -1
H22B H 0.7773 0.7185 0.4502 0.069 Uiso 0.5 1 calc R U P C -1
C23G C 0.825(2) 0.6856(15) 0.471(2) 0.37(4) Uiso 0.5 1 d D U P C -1
H23A H 0.8216 0.6630 0.4538 0.553 Uiso 0.5 1 calc R U P C -1
H23G H 0.8545 0.6905 0.4780 0.553 Uiso 0.5 1 calc R U P C -1
H23H H 0.8124 0.6755 0.4910 0.553 Uiso 0.5 1 calc R U P C -1
O31G O 0.7832(3) 0.7665(3) 0.5252(2) 0.054(3) Uiso 0.5 1 d D U P C -1
C32G C 0.7908(5) 0.7713(7) 0.5608(3) 0.065(5) Uiso 0.5 1 d D U P C -1
H32A H 0.8174 0.7864 0.5670 0.078 Uiso 0.5 1 calc R U P C -1
H32B H 0.7915 0.7420 0.5719 0.078 Uiso 0.5 1 calc R U P C -1
C33G C 0.7551(6) 0.7996(7) 0.5712(6) 0.076(6) Uiso 0.5 1 d D U P C -1
H33G H 0.7588 0.8041 0.5956 0.114 Uiso 0.5 1 calc R U P C -1
H33H H 0.7548 0.8284 0.5599 0.114 Uiso 0.5 1 calc R U P C -1
H33I H 0.7292 0.7843 0.5647 0.114 Uiso 0.5 1 calc R U P C -1
O31H O 0.7832(3) 0.7665(3) 0.5252(2) 0.054(3) Uiso 0 1 d D U P D -2
C32H C 0.790(14) 0.769(19) 0.5610(12) 0.06(3) Uiso 0 1 d D U P D -2
H32C H 0.8182 0.7811 0.5677 0.073 Uiso 0 1 calc R U P D -2
H32D H 0.7888 0.7392 0.5708 0.073 Uiso 0 1 calc R U P D -2
C33H C 0.758(15) 0.800(19) 0.57(2) 0.07(5) Uiso 0 1 d D U P D -2
H33J H 0.7634 0.8014 0.5988 0.101 Uiso 0 1 calc R U P D -2
H33K H 0.7602 0.8293 0.5647 0.101 Uiso 0 1 calc R U P D -2
H33L H 0.7309 0.7876 0.5678 0.101 Uiso 0 1 calc R U P D -2
O11H O 0.8518(7) 0.7958(8) 0.5176(6) 0.014(7) Uiso 0.25 1 d . . P E -2
F81S F 0.53119(18) 0.84490(19) 0.73987(14) 0.0709(15) Uiso 1 1 d . . . . .
F82S F 0.5000 0.7793(4) 0.7500 0.113(3) Uiso 1 2 d S . P . .
F83S F 0.4712(3) 0.8138(4) 0.7121(3) 0.065(3) Uiso 0.5 1 d . . P . .
B81S B 0.5000 0.8230(8) 0.7500 0.092(6) Uiso 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N21C 2.120(4) . ?
Co1 N21B 2.120(4) . ?
Co1 N11A 2.132(3) . ?
Co1 N11C 2.133(3) . ?
Co1 N11B 2.162(3) . ?
Co1 N21A 2.167(3) . ?
Co2 N41A 2.113(3) . ?
Co2 N11E 2.123(3) . ?
Co2 N11D 2.129(3) . ?
Co2 N21D 2.141(3) . ?
Co2 N21E 2.182(3) . ?
Co2 N31A 2.192(3) . ?
Co3 N31B 2.111(3) . ?
Co3 N11F 2.129(3) . ?
Co3 N21F 2.138(3) . ?
Co3 N41E 2.137(3) 7_666 ?
Co3 N41B 2.145(3) . ?
Co3 N31E 2.176(4) 7_666 ?
Co4 N41D 2.122(3) 7_666 ?
Co4 N41C 2.128(3) . ?
Co4 N31D 2.150(3) 7_666 ?
Co4 N31F 2.152(3) 7_666 ?
Co4 N41F 2.163(3) 7_666 ?
Co4 N31C 2.175(3) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C25A 1.339(4) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A N22A 1.4200 . ?
N21A C25A 1.4200 . ?
N22A C26A 1.380(8) . ?
N22A C34H 1.4200 . ?
C34H C24A 1.4200 . ?
C34H H34H 0.9500 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C26A C51A 1.533(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C45A 1.338(5) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A N42A 1.4200 . ?
N41A C45A 1.4200 . ?
N42A C46A 1.381(8) . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C46A C64A 1.527(7) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C64A 1.3900 . ?
C56A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C25B 1.348(5) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
N21B N22B 1.4200 . ?
N21B C25B 1.4200 . ?
N22B C26B 1.368(8) . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C26B C51B 1.539(8) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C45B 1.359(4) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N42B C46B 1.375(7) . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C46B C64B 1.525(7) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C64B 1.3900 . ?
C56B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C25C 1.360(4) . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
N21C N22C 1.4200 . ?
N21C C25C 1.4200 . ?
N22C C26C 1.362(8) . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C26C C51C 1.522(8) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C45C 1.347(4) . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
N41C C45C 1.4200 . ?
N41C N42C 1.4200 . ?
N42C C46C 1.369(7) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C43C H43C 0.9500 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C46C C64C 1.530(7) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C52C C53C 1.3900 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.3900 . ?
C53C H53C 0.9500 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C C56C 1.3900 . ?
C55C C64C 1.3900 . ?
C56C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C25D 1.352(4) . ?
C12D C13D 1.3900 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
N21D C25D 1.4200 . ?
N21D N22D 1.4200 . ?
N22D C26D 1.385(8) . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C26D C51D 1.529(7) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
N31D Co4 2.150(3) 7_666 ?
C32D C45D 1.357(5) . ?
C32D C33D 1.3900 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
N41D N42D 1.4200 . ?
N41D C45D 1.4200 . ?
N41D Co4 2.122(3) 7_666 ?
N42D C46D 1.357(7) . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C43D H43D 0.9500 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C46D C64D 1.518(7) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.3900 . ?
C53D H53D 0.9500 . ?
C54D C55D 1.3900 . ?
C54D H54D 0.9500 . ?
C55D C56D 1.3900 . ?
C55D C64D 1.3900 . ?
C56D C61D 1.3900 . ?
C61D C62D 1.3900 . ?
C61D H61D 0.9500 . ?
C62D C63D 1.3900 . ?
C62D H62D 0.9500 . ?
C63D C64D 1.3900 . ?
C63D H63D 0.9500 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C25E 1.353(4) . ?
C12E C13E 1.3900 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
N21E C25E 1.4200 . ?
N21E N22E 1.4200 . ?
N22E C26E 1.380(7) . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C23E H23E 0.9500 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C26E C51E 1.544(7) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
N31E Co3 2.177(4) 7_666 ?
C32E C45E 1.336(5) . ?
C32E C33E 1.3900 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E H36E 0.9500 . ?
N41E N42E 1.4200 . ?
N41E C45E 1.4200 . ?
N41E Co3 2.137(3) 7_666 ?
N42E C46E 1.381(7) . ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C43E H43E 0.9500 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C46E C64E 1.524(8) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.3900 . ?
C51E C56E 1.3900 . ?
C52E C53E 1.3900 . ?
C52E H52E 0.9500 . ?
C53E C54E 1.3900 . ?
C53E H53E 0.9500 . ?
C54E C55E 1.3900 . ?
C54E H54E 0.9500 . ?
C55E C56E 1.3900 . ?
C55E C64E 1.3900 . ?
C56E C61E 1.3900 . ?
C61E C62E 1.3900 . ?
C61E H61E 0.9500 . ?
C62E C63E 1.3900 . ?
C62E H62E 0.9500 . ?
C63E C64E 1.3900 . ?
C63E H63E 0.9500 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C25F 1.345(5) . ?
C12F C13F 1.3900 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
N21F C25F 1.4200 . ?
N21F N22F 1.4200 . ?
N22F C26F 1.366(8) . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C23F H23F 0.9500 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C26F C51F 1.524(7) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
N31F Co4 2.152(3) 7_666 ?
C32F C45F 1.347(4) . ?
C32F C33F 1.3900 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F H36F 0.9500 . ?
N41F N42F 1.4200 . ?
N41F C45F 1.4200 . ?
N41F Co4 2.163(3) 7_666 ?
N42F C46F 1.374(7) . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C43F H43F 0.9500 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C46F C64F 1.541(7) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C53F 1.3900 . ?
C51F C56F 1.3900 . ?
C53F C52F 1.3900 . ?
C53F H53F 0.9500 . ?
C52F C54F 1.3900 . ?
C52F H52F 0.9500 . ?
C54F C55F 1.3900 . ?
C54F H54F 0.9500 . ?
C55F C56F 1.3900 . ?
C55F C64F 1.3900 . ?
C56F C61F 1.3900 . ?
C61F C62F 1.3900 . ?
C61F H61F 0.9500 . ?
C62F C63F 1.3900 . ?
C62F H62F 0.9500 . ?
C63F C64F 1.3900 . ?
C63F H63F 0.9500 . ?
B11S F12S 1.383(7) . ?
B11S F14S 1.388(7) . ?
B11S F11S 1.387(7) . ?
B11S F13S 1.387(7) . ?
B21S F24S 1.366(6) . ?
B21S F21S 1.383(6) . ?
B21S F23S 1.387(6) . ?
B21S F22S 1.392(6) . ?
B31S F34S 1.376(5) . ?
B31S F32S 1.386(6) . ?
B31S F31S 1.384(5) . ?
B31S F33S 1.389(5) . ?
B41S F42S 1.375(6) . ?
B41S F44S 1.383(6) . ?
B41S F41S 1.383(6) . ?
B41S F43S 1.386(6) . ?
B51S F54S 1.354(6) . ?
B51S F52S 1.355(6) . ?
B51S F53S 1.383(7) . ?
B51S F51S 1.384(6) . ?
B61S F64S 1.362(7) . ?
B61S F61S 1.365(7) . ?
B61S F63S 1.378(7) . ?
B61S F62S 1.377(7) . ?
B71S F71S 1.357(7) . ?
B71S F73S 1.360(7) . ?
B71S F72S 1.365(7) . ?
B71S F74S 1.373(7) . ?
P11G O11G 1.309(13) . ?
P11G O31G 1.595(6) . ?
P11G O21G 1.618(8) . ?
P11G C11G 1.873(8) . ?
C11G C12G 1.533(9) . ?
C11G H11A 0.9900 . ?
C11G H11B 0.9900 . ?
C12G H12A 0.9800 . ?
C12G H12B 0.9800 . ?
C12G H12C 0.9800 . ?
O21G C22G 1.434(9) . ?
C22G C23G 1.543(10) . ?
C22G H22A 0.9900 . ?
C22G H22B 0.9900 . ?
C23G H23A 0.9800 . ?
C23G H23G 0.9800 . ?
C23G H23H 0.9800 . ?
O31G C32G 1.428(9) . ?
C32G C33G 1.547(10) . ?
C32G H32A 0.9900 . ?
C32G H32B 0.9900 . ?
C33G H33G 0.9800 . ?
C33G H33H 0.9800 . ?
C33G H33I 0.9800 . ?
O31H C32H 1.430(11) . ?
C32H C33H 1.540(10) . ?
C32H H32C 0.9900 . ?
C32H H32D 0.9900 . ?
C33H H33J 0.9800 . ?
C33H H33K 0.9800 . ?
C33H H33L 0.9800 . ?
F81S B81S 1.321(13) . ?
F82S B81S 1.32(2) . ?
F83S B81S 1.718(11) . ?
B81S F81S 1.321(13) 2_656 ?
B81S F83S 1.718(11) 2_656 ?

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
N21C Co1 N21B 159.77(17) . . ?
N21C Co1 N11A 103.67(18) . . ?
N21B Co1 N11A 90.82(19) . . ?
N21C Co1 N11C 76.98(16) . . ?
N21B Co1 N11C 90.52(18) . . ?
N11A Co1 N11C 172.47(17) . . ?
N21C Co1 N11B 88.52(18) . . ?
N21B Co1 N11B 76.20(17) . . ?
N11A Co1 N11B 94.33(17) . . ?
N11C Co1 N11B 93.18(17) . . ?
N21C Co1 N21A 95.06(18) . . ?
N21B Co1 N21A 101.90(17) . . ?
N11A Co1 N21A 77.51(15) . . ?
N11C Co1 N21A 94.96(16) . . ?
N11B Co1 N21A 171.66(17) . . ?
N41A Co2 N11E 91.49(17) . . ?
N41A Co2 N11D 93.86(16) . . ?
N11E Co2 N11D 171.67(15) . . ?
N41A Co2 N21D 160.78(16) . . ?
N11E Co2 N21D 100.08(17) . . ?
N11D Co2 N21D 76.55(15) . . ?
N41A Co2 N21E 101.01(17) . . ?
N11E Co2 N21E 77.49(14) . . ?
N11D Co2 N21E 95.20(15) . . ?
N21D Co2 N21E 96.48(17) . . ?
N41A Co2 N31A 76.13(16) . . ?
N11E Co2 N31A 94.59(16) . . ?
N11D Co2 N31A 92.88(16) . . ?
N21D Co2 N31A 87.61(17) . . ?
N21E Co2 N31A 171.60(16) . . ?
N31B Co3 N11F 174.22(17) . . ?
N31B Co3 N21F 98.97(17) . . ?
N11F Co3 N21F 77.50(16) . . ?
N31B Co3 N41E 92.96(17) . 7_666 ?
N11F Co3 N41E 91.62(18) . 7_666 ?
N21F Co3 N41E 161.42(17) . 7_666 ?
N31B Co3 N41B 77.16(15) . . ?
N11F Co3 N41B 98.44(15) . . ?
N21F Co3 N41B 94.60(17) . . ?
N41E Co3 N41B 101.94(16) 7_666 . ?
N31B Co3 N31E 95.8(2) . 7_666 ?
N11F Co3 N31E 88.7(2) . 7_666 ?
N21F Co3 N31E 88.38(17) . 7_666 ?
N41E Co3 N31E 76.21(16) 7_666 7_666 ?
N41B Co3 N31E 172.73(19) . 7_666 ?
N41D Co4 N41C 101.63(16) 7_666 . ?
N41D Co4 N31D 77.13(15) 7_666 7_666 ?
N41C Co4 N31D 167.88(16) . 7_666 ?
N41D Co4 N31F 168.35(16) 7_666 7_666 ?
N41C Co4 N31F 89.93(16) . 7_666 ?
N31D Co4 N31F 91.87(16) 7_666 7_666 ?
N41D Co4 N41F 99.25(16) 7_666 7_666 ?
N41C Co4 N41F 102.98(15) . 7_666 ?
N31D Co4 N41F 89.09(17) 7_666 7_666 ?
N31F Co4 N41F 76.43(14) 7_666 7_666 ?
N41D Co4 N31C 89.65(17) 7_666 . ?
N41C Co4 N31C 75.78(14) . . ?
N31D Co4 N31C 92.13(16) 7_666 . ?
N31F Co4 N31C 94.67(15) 7_666 . ?
N41F Co4 N31C 171.06(16) 7_666 . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Co1 114.4(2) . . ?
C16A N11A Co1 125.5(2) . . ?
C25A C12A C13A 122.6(3) . . ?
C25A C12A N11A 117.2(3) . . ?
C13A C12A N11A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
N11A C16A H16A 120.0 . . ?
N22A N21A C25A 108.0 . . ?
N22A N21A Co1 141.5(2) . . ?
C25A N21A Co1 110.5(2) . . ?
C26A N22A C34H 126.7(4) . . ?
C26A N22A N21A 125.1(4) . . ?
C34H N22A N21A 108.0 . . ?
N22A C34H C24A 108.0 . . ?
N22A C34H H34H 126.0 . . ?
C24A C34H H34H 126.0 . . ?
C25A C24A C34H 108.0 . . ?
C25A C24A H24A 126.0 . . ?
C34H C24A H24A 126.0 . . ?
C12A C25A C24A 131.5(3) . . ?
C12A C25A N21A 120.2(3) . . ?
C24A C25A N21A 108.0 . . ?
N22A C26A C51A 114.4(5) . . ?
N22A C26A H26A 108.7 . . ?
C51A C26A H26A 108.7 . . ?
N22A C26A H26B 108.7 . . ?
C51A C26A H26B 108.7 . . ?
H26A C26A H26B 107.6 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Co2 114.2(2) . . ?
C36A N31A Co2 125.7(2) . . ?
C45A C32A N31A 116.0(4) . . ?
C45A C32A C33A 124.0(4) . . ?
N31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N31A C36A H36A 120.0 . . ?
N42A N41A C45A 108.0 . . ?
N42A N41A Co2 138.3(2) . . ?
C45A N41A Co2 113.7(2) . . ?
C46A N42A C43A 129.4(4) . . ?
C46A N42A N41A 121.7(4) . . ?
C43A N42A N41A 108.0 . . ?
N42A C43A C44A 108.0 . . ?
N42A C43A H43A 126.0 . . ?
C44A C43A H43A 126.0 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
C32A C45A C44A 132.0(4) . . ?
C32A C45A N41A 119.9(4) . . ?
C44A C45A N41A 108.0 . . ?
N42A C46A C64A 115.0(5) . . ?
N42A C46A H46A 108.5 . . ?
C64A C46A H46A 108.5 . . ?
N42A C46A H46B 108.5 . . ?
C64A C46A H46B 108.5 . . ?
H46A C46A H46B 107.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C26A 118.5(3) . . ?
C56A C51A C26A 121.5(3) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C64A 120.0 . . ?
C54A C55A C64A 120.0 . . ?
C55A C56A C61A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C61A C56A C51A 120.0 . . ?
C62A C61A C56A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C55A 120.0 . . ?
C63A C64A C46A 118.6(3) . . ?
C55A C64A C46A 121.4(3) . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Co1 114.4(2) . . ?
C16B N11B Co1 125.3(2) . . ?
C25B C12B C13B 123.2(4) . . ?
C25B C12B N11B 116.7(4) . . ?
C13B C12B N11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N11B C16B H16B 120.0 . . ?
N22B N21B C25B 108.0 . . ?
N22B N21B Co1 135.9(3) . . ?
C25B N21B Co1 113.9(3) . . ?
C26B N22B N21B 121.1(5) . . ?
C26B N22B C23B 129.9(4) . . ?
N21B N22B C23B 108.0 . . ?
N22B C23B C24B 108.0 . . ?
N22B C23B H23B 126.0 . . ?
C24B C23B H23B 126.0 . . ?
C25B C24B C23B 108.0 . . ?
C25B C24B H24B 126.0 . . ?
C23B C24B H24B 126.0 . . ?
C12B C25B C24B 134.3(4) . . ?
C12B C25B N21B 117.6(4) . . ?
C24B C25B N21B 108.0 . . ?
N22B C26B C51B 115.6(6) . . ?
N22B C26B H26C 108.4 . . ?
C51B C26B H26C 108.4 . . ?
N22B C26B H26D 108.4 . . ?
C51B C26B H26D 108.4 . . ?
H26C C26B H26D 107.4 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Co3 115.4(2) . . ?
C36B N31B Co3 124.3(2) . . ?
C45B C32B N31B 115.9(3) . . ?
C45B C32B C33B 124.1(3) . . ?
N31B C32B C33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
N31B C36B H36B 120.0 . . ?
N42B N41B C45B 108.0 . . ?
N42B N41B Co3 140.4(2) . . ?
C45B N41B Co3 111.6(2) . . ?
C46B N42B N41B 124.2(4) . . ?
C46B N42B C43B 127.0(4) . . ?
N41B N42B C43B 108.0 . . ?
C44B C43B N42B 108.0 . . ?
C44B C43B H43B 126.0 . . ?
N42B C43B H43B 126.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H44B 126.0 . . ?
C45B C44B H44B 126.0 . . ?
C32B C45B N41B 119.0(3) . . ?
C32B C45B C44B 132.9(3) . . ?
N41B C45B C44B 108.0 . . ?
N42B C46B C64B 115.5(5) . . ?
N42B C46B H46C 108.4 . . ?
C64B C46B H46C 108.4 . . ?
N42B C46B H46D 108.4 . . ?
C64B C46B H46D 108.4 . . ?
H46C C46B H46D 107.5 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C26B 119.6(3) . . ?
C56B C51B C26B 120.4(3) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B C64B 120.0 . . ?
C54B C55B C64B 120.0 . . ?
C61B C56B C55B 120.0 . . ?
C61B C56B C51B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C56B C61B C62B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B C55B 120.0 . . ?
C63B C64B C46B 117.4(3) . . ?
C55B C64B C46B 122.4(3) . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Co1 114.6(2) . . ?
C16C N11C Co1 125.0(2) . . ?
C25C C12C N11C 116.4(3) . . ?
C25C C12C C13C 123.5(3) . . ?
N11C C12C C13C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
N11C C16C H16C 120.0 . . ?
N22C N21C C25C 108.0 . . ?
N22C N21C Co1 138.1(2) . . ?
C25C N21C Co1 113.4(2) . . ?
C26C N22C N21C 122.1(5) . . ?
C26C N22C C23C 129.7(5) . . ?
N21C N22C C23C 108.0 . . ?
N22C C23C C24C 108.0 . . ?
N22C C23C H23C 126.0 . . ?
C24C C23C H23C 126.0 . . ?
C25C C24C C23C 108.0 . . ?
C25C C24C H24C 126.0 . . ?
C23C C24C H24C 126.0 . . ?
C12C C25C C24C 134.1(4) . . ?
C12C C25C N21C 117.8(4) . . ?
C24C C25C N21C 108.0 . . ?
N22C C26C C51C 115.4(6) . . ?
N22C C26C H26E 108.4 . . ?
C51C C26C H26E 108.4 . . ?
N22C C26C H26F 108.4 . . ?
C51C C26C H26F 108.4 . . ?
H26E C26C H26F 107.5 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Co4 114.5(2) . . ?
C36C N31C Co4 125.4(2) . . ?
C45C C32C C33C 123.2(3) . . ?
C45C C32C N31C 116.5(3) . . ?
C33C C32C N31C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
N31C C36C H36C 120.0 . . ?
C45C N41C N42C 108.0 . . ?
C45C N41C Co4 113.8(2) . . ?
N42C N41C Co4 137.6(2) . . ?
C46C N42C N41C 122.8(4) . . ?
C46C N42C C43C 129.1(4) . . ?
N41C N42C C43C 108.0 . . ?
C44C C43C N42C 108.0 . . ?
C44C C43C H43C 126.0 . . ?
N42C C43C H43C 126.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H44C 126.0 . . ?
C45C C44C H44C 126.0 . . ?
C32C C45C N41C 118.3(3) . . ?
C32C C45C C44C 133.6(3) . . ?
N41C C45C C44C 108.0 . . ?
N42C C46C C64C 115.4(5) . . ?
N42C C46C H46E 108.4 . . ?
C64C C46C H46E 108.4 . . ?
N42C C46C H46F 108.4 . . ?
C64C C46C H46F 108.4 . . ?
H46E C46C H46F 107.5 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C C26C 117.1(4) . . ?
C56C C51C C26C 122.9(4) . . ?
C51C C52C C53C 120.0 . . ?
C51C C52C H52C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C55C C54C C53C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C C64C 120.0 . . ?
C54C C55C C64C 120.0 . . ?
C55C C56C C61C 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C61C C56C C51C 120.0 . . ?
C62C C61C C56C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C56C C61C H61C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C62C C63C C64C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C63C C64C C55C 120.0 . . ?
C63C C64C C46C 120.2(3) . . ?
C55C C64C C46C 119.8(3) . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Co2 115.3(2) . . ?
C16D N11D Co2 124.5(2) . . ?
C25D C12D C13D 123.1(3) . . ?
C25D C12D N11D 116.8(3) . . ?
C13D C12D N11D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C15D C16D N11D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
N11D C16D H16D 120.0 . . ?
C25D N21D N22D 108.0 . . ?
C25D N21D Co2 113.2(2) . . ?
N22D N21D Co2 137.7(2) . . ?
C26D N22D N21D 123.4(4) . . ?
C26D N22D C23D 128.5(4) . . ?
N21D N22D C23D 108.0 . . ?
N22D C23D C24D 108.0 . . ?
N22D C23D H23D 126.0 . . ?
C24D C23D H23D 126.0 . . ?
C25D C24D C23D 108.0 . . ?
C25D C24D H24D 126.0 . . ?
C23D C24D H24D 126.0 . . ?
C12D C25D C24D 134.1(3) . . ?
C12D C25D N21D 117.7(3) . . ?
C24D C25D N21D 108.0 . . ?
N22D C26D C51D 114.8(5) . . ?
N22D C26D H26G 108.6 . . ?
C51D C26D H26G 108.6 . . ?
N22D C26D H26H 108.6 . . ?
C51D C26D H26H 108.6 . . ?
H26G C26D H26H 107.5 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Co4 114.3(2) . 7_666 ?
C36D N31D Co4 125.7(2) . 7_666 ?
C45D C32D N31D 116.4(3) . . ?
C45D C32D C33D 123.6(3) . . ?
N31D C32D C33D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C34D C35D C36D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C35D C36D N31D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
N31D C36D H36D 120.0 . . ?
N42D N41D C45D 108.0 . . ?
N42D N41D Co4 138.9(2) . 7_666 ?
C45D N41D Co4 112.7(2) . 7_666 ?
C46D N42D C43D 127.9(4) . . ?
C46D N42D N41D 123.9(4) . . ?
C43D N42D N41D 108.0 . . ?
N42D C43D C44D 108.0 . . ?
N42D C43D H43D 126.0 . . ?
C44D C43D H43D 126.0 . . ?
C45D C44D C43D 108.0 . . ?
C45D C44D H44D 126.0 . . ?
C43D C44D H44D 126.0 . . ?
C32D C45D C44D 133.0(3) . . ?
C32D C45D N41D 119.0(3) . . ?
C44D C45D N41D 108.0 . . ?
N42D C46D C64D 116.0(5) . . ?
N42D C46D H46G 108.3 . . ?
C64D C46D H46G 108.3 . . ?
N42D C46D H46H 108.3 . . ?
C64D C46D H46H 108.3 . . ?
H46G C46D H46H 107.4 . . ?
C52D C51D C56D 120.0 . . ?
C52D C51D C26D 118.8(3) . . ?
C56D C51D C26D 121.2(3) . . ?
C53D C52D C51D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C52D C53D C54D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C53D C54D C55D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C56D C55D C54D 120.0 . . ?
C56D C55D C64D 120.0 . . ?
C54D C55D C64D 120.0 . . ?
C55D C56D C61D 120.0 . . ?
C55D C56D C51D 120.0 . . ?
C61D C56D C51D 120.0 . . ?
C62D C61D C56D 120.0 . . ?
C62D C61D H61D 120.0 . . ?
C56D C61D H61D 120.0 . . ?
C63D C62D C61D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C61D C62D H62D 120.0 . . ?
C62D C63D C64D 120.0 . . ?
C62D C63D H63D 120.0 . . ?
C64D C63D H63D 120.0 . . ?
C63D C64D C55D 120.0 . . ?
C63D C64D C46D 118.4(3) . . ?
C55D C64D C46D 121.5(3) . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Co2 114.7(2) . . ?
C16E N11E Co2 125.2(2) . . ?
C25E C12E N11E 117.2(3) . . ?
C25E C12E C13E 122.7(3) . . ?
N11E C12E C13E 120.0 . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C13E C14E C15E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C15E C16E N11E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
N11E C16E H16E 120.0 . . ?
C25E N21E N22E 108.0 . . ?
C25E N21E Co2 110.3(2) . . ?
N22E N21E Co2 141.6(2) . . ?
C26E N22E C23E 126.8(4) . . ?
C26E N22E N21E 124.5(4) . . ?
C23E N22E N21E 108.0 . . ?
N22E C23E C24E 108.0 . . ?
N22E C23E H23E 126.0 . . ?
C24E C23E H23E 126.0 . . ?
C23E C24E C25E 108.0 . . ?
C23E C24E H24E 126.0 . . ?
C25E C24E H24E 126.0 . . ?
C12E C25E N21E 119.8(3) . . ?
C12E C25E C24E 132.1(3) . . ?
N21E C25E C24E 108.0 . . ?
N22E C26E C51E 114.8(5) . . ?
N22E C26E H26I 108.6 . . ?
C51E C26E H26I 108.6 . . ?
N22E C26E H26J 108.6 . . ?
C51E C26E H26J 108.6 . . ?
H26I C26E H26J 107.5 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Co3 114.1(2) . 7_666 ?
C36E N31E Co3 125.6(2) . 7_666 ?
C45E C32E N31E 116.9(4) . . ?
C45E C32E C33E 123.0(4) . . ?
N31E C32E C33E 120.0 . . ?
C32E C33E C34E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C34E C35E C36E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C35E C36E N31E 120.0 . . ?
C35E C36E H36E 120.0 . . ?
N31E C36E H36E 120.0 . . ?
N42E N41E C45E 108.0 . . ?
N42E N41E Co3 137.8(2) . 7_666 ?
C45E N41E Co3 113.1(2) . 7_666 ?
C46E N42E C43E 130.5(4) . . ?
C46E N42E N41E 121.5(4) . . ?
C43E N42E N41E 108.0 . . ?
N42E C43E C44E 108.0 . . ?
N42E C43E H43E 126.0 . . ?
C44E C43E H43E 126.0 . . ?
C45E C44E C43E 108.0 . . ?
C45E C44E H44E 126.0 . . ?
C43E C44E H44E 126.0 . . ?
C32E C45E C44E 132.3(4) . . ?
C32E C45E N41E 119.4(4) . . ?
C44E C45E N41E 108.0 . . ?
N42E C46E C64E 116.0(5) . . ?
N42E C46E H46I 108.3 . . ?
C64E C46E H46I 108.3 . . ?
N42E C46E H46J 108.3 . . ?
C64E C46E H46J 108.3 . . ?
H46I C46E H46J 107.4 . . ?
C52E C51E C56E 120.0 . . ?
C52E C51E C26E 118.0(3) . . ?
C56E C51E C26E 122.1(3) . . ?
C51E C52E C53E 120.0 . . ?
C51E C52E H52E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C54E C53E C52E 120.0 . . ?
C54E C53E H53E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C53E C54E C55E 120.0 . . ?
C53E C54E H54E 120.0 . . ?
C55E C54E H54E 120.0 . . ?
C56E C55E C54E 120.0 . . ?
C56E C55E C64E 120.0 . . ?
C54E C55E C64E 120.0 . . ?
C55E C56E C61E 120.0 . . ?
C55E C56E C51E 120.0 . . ?
C61E C56E C51E 120.0 . . ?
C56E C61E C62E 120.0 . . ?
C56E C61E H61E 120.0 . . ?
C62E C61E H61E 120.0 . . ?
C63E C62E C61E 120.0 . . ?
C63E C62E H62E 120.0 . . ?
C61E C62E H62E 120.0 . . ?
C62E C63E C64E 120.0 . . ?
C62E C63E H63E 120.0 . . ?
C64E C63E H63E 120.0 . . ?
C63E C64E C55E 120.0 . . ?
C63E C64E C46E 121.0(3) . . ?
C55E C64E C46E 118.8(3) . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Co3 114.3(2) . . ?
C16F N11F Co3 125.6(2) . . ?
C25F C12F N11F 117.1(4) . . ?
C25F C12F C13F 122.9(4) . . ?
N11F C12F C13F 120.0 . . ?
C12F C13F C14F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C15F C14F C13F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C15F C16F N11F 120.0 . . ?
C15F C16F H16F 120.0 . . ?
N11F C16F H16F 120.0 . . ?
C25F N21F N22F 108.0 . . ?
C25F N21F Co3 111.8(2) . . ?
N22F N21F Co3 139.5(2) . . ?
C26F N22F C23F 127.7(4) . . ?
C26F N22F N21F 124.0(4) . . ?
C23F N22F N21F 108.0 . . ?
C24F C23F N22F 108.0 . . ?
C24F C23F H23F 126.0 . . ?
N22F C23F H23F 126.0 . . ?
C23F C24F C25F 108.0 . . ?
C23F C24F H24F 126.0 . . ?
C25F C24F H24F 126.0 . . ?
C12F C25F N21F 119.2(4) . . ?
C12F C25F C24F 132.6(4) . . ?
N21F C25F C24F 108.0 . . ?
N22F C26F C51F 115.6(5) . . ?
N22F C26F H26K 108.4 . . ?
C51F C26F H26K 108.4 . . ?
N22F C26F H26L 108.4 . . ?
C51F C26F H26L 108.4 . . ?
H26K C26F H26L 107.4 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Co4 114.40(19) . 7_666 ?
C36F N31F Co4 125.26(19) . 7_666 ?
C45F C32F N31F 117.4(3) . . ?
C45F C32F C33F 122.6(3) . . ?
N31F C32F C33F 120.0 . . ?
C32F C33F C34F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C35F C34F C33F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C36F C35F C34F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C35F C36F N31F 120.0 . . ?
C35F C36F H36F 120.0 . . ?
N31F C36F H36F 120.0 . . ?
N42F N41F C45F 108.0 . . ?
N42F N41F Co4 139.3(2) . 7_666 ?
C45F N41F Co4 112.1(2) . 7_666 ?
C46F N42F N41F 123.7(4) . . ?
C46F N42F C43F 128.3(4) . . ?
N41F N42F C43F 108.0 . . ?
C44F C43F N42F 108.0 . . ?
C44F C43F H43F 126.0 . . ?
N42F C43F H43F 126.0 . . ?
C43F C44F C45F 108.0 . . ?
C43F C44F H44F 126.0 . . ?
C45F C44F H44F 126.0 . . ?
C32F C45F C44F 133.2(3) . . ?
C32F C45F N41F 118.8(3) . . ?
C44F C45F N41F 108.0 . . ?
N42F C46F C64F 114.3(5) . . ?
N42F C46F H46K 108.7 . . ?
C64F C46F H46K 108.7 . . ?
N42F C46F H46L 108.7 . . ?
C64F C46F H46L 108.7 . . ?
H46K C46F H46L 107.6 . . ?
C53F C51F C56F 120.0 . . ?
C53F C51F C26F 117.8(3) . . ?
C56F C51F C26F 122.1(3) . . ?
C52F C53F C51F 120.0 . . ?
C52F C53F H53F 120.0 . . ?
C51F C53F H53F 120.0 . . ?
C53F C52F C54F 120.0 . . ?
C53F C52F H52F 120.0 . . ?
C54F C52F H52F 120.0 . . ?
C52F C54F C55F 120.0 . . ?
C52F C54F H54F 120.0 . . ?
C55F C54F H54F 120.0 . . ?
C54F C55F C56F 120.0 . . ?
C54F C55F C64F 120.0 . . ?
C56F C55F C64F 120.0 . . ?
C61F C56F C55F 120.0 . . ?
C61F C56F C51F 120.0 . . ?
C55F C56F C51F 120.0 . . ?
C62F C61F C56F 120.0 . . ?
C62F C61F H61F 120.0 . . ?
C56F C61F H61F 120.0 . . ?
C61F C62F C63F 120.0 . . ?
C61F C62F H62F 120.0 . . ?
C63F C62F H62F 120.0 . . ?
C64F C63F C62F 120.0 . . ?
C64F C63F H63F 120.0 . . ?
C62F C63F H63F 120.0 . . ?
C63F C64F C55F 120.0 . . ?
C63F C64F C46F 119.9(3) . . ?
C55F C64F C46F 120.0(3) . . ?
F12S B11S F14S 108.4(6) . . ?
F12S B11S F11S 108.6(6) . . ?
F14S B11S F11S 110.2(6) . . ?
F12S B11S F13S 110.0(6) . . ?
F14S B11S F13S 110.7(6) . . ?
F11S B11S F13S 109.0(6) . . ?
F24S B21S F21S 110.7(5) . . ?
F24S B21S F23S 110.8(4) . . ?
F21S B21S F23S 108.6(4) . . ?
F24S B21S F22S 109.1(4) . . ?
F21S B21S F22S 109.0(4) . . ?
F23S B21S F22S 108.5(4) . . ?
F34S B31S F32S 109.3(4) . . ?
F34S B31S F31S 110.1(4) . . ?
F32S B31S F31S 109.4(4) . . ?
F34S B31S F33S 109.1(4) . . ?
F32S B31S F33S 109.3(4) . . ?
F31S B31S F33S 109.7(4) . . ?
F42S B41S F44S 110.3(5) . . ?
F42S B41S F41S 110.1(5) . . ?
F44S B41S F41S 108.6(4) . . ?
F42S B41S F43S 108.5(5) . . ?
F44S B41S F43S 110.5(4) . . ?
F41S B41S F43S 108.8(4) . . ?
F54S B51S F52S 113.9(6) . . ?
F54S B51S F53S 108.4(5) . . ?
F52S B51S F53S 109.9(6) . . ?
F54S B51S F51S 109.1(5) . . ?
F52S B51S F51S 107.6(5) . . ?
F53S B51S F51S 107.7(5) . . ?
F64S B61S F61S 110.2(6) . . ?
F64S B61S F63S 109.9(6) . . ?
F61S B61S F63S 109.0(6) . . ?
F64S B61S F62S 109.6(6) . . ?
F61S B61S F62S 110.1(6) . . ?
F63S B61S F62S 108.0(6) . . ?
F71S B71S F73S 113.5(6) . . ?
F71S B71S F72S 108.9(6) . . ?
F73S B71S F72S 108.2(6) . . ?
F71S B71S F74S 106.8(5) . . ?
F73S B71S F74S 108.8(6) . . ?
F72S B71S F74S 110.7(6) . . ?
O11G P11G O31G 117.5(7) . . ?
O11G P11G O21G 113.7(7) . . ?
O31G P11G O21G 101.6(6) . . ?
O11G P11G C11G 108.3(7) . . ?
O31G P11G C11G 117.5(6) . . ?
O21G P11G C11G 96.1(6) . . ?
C12G C11G P11G 107.8(8) . . ?
C12G C11G H11A 110.1 . . ?
P11G C11G H11A 110.1 . . ?
C12G C11G H11B 110.1 . . ?
P11G C11G H11B 110.1 . . ?
H11A C11G H11B 108.5 . . ?
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 . . ?
C22G O21G P11G 122.4(11) . . ?
O21G C22G C23G 147(3) . . ?
O21G C22G H22A 100.2 . . ?
C23G C22G H22A 100.2 . . ?
O21G C22G H22B 100.2 . . ?
C23G C22G H22B 100.2 . . ?
H22A C22G H22B 104.2 . . ?
C22G C23G H23A 109.5 . . ?
C22G C23G H23G 109.5 . . ?
H23A C23G H23G 109.5 . . ?
C22G C23G H23H 109.5 . . ?
H23A C23G H23H 109.5 . . ?
H23G C23G H23H 109.5 . . ?
C32G O31G P11G 118.4(11) . . ?
O31G C32G C33G 105.8(14) . . ?
O31G C32G H32A 110.6 . . ?
C33G C32G H32A 110.6 . . ?
O31G C32G H32B 110.6 . . ?
C33G C32G H32B 110.6 . . ?
H32A C32G H32B 108.7 . . ?
C32G C33G H33G 109.5 . . ?
C32G C33G H33H 109.5 . . ?
H33G C33G H33H 109.5 . . ?
C32G C33G H33I 109.5 . . ?
H33G C33G H33I 109.5 . . ?
H33H C33G H33I 109.5 . . ?
O31H C32H C33H 110(10) . . ?
O31H C32H H32C 109.7 . . ?
C33H C32H H32C 109.7 . . ?
O31H C32H H32D 109.7 . . ?
C33H C32H H32D 109.7 . . ?
H32C C32H H32D 108.2 . . ?
C32H C33H H33J 109.5 . . ?
C32H C33H H33K 109.5 . . ?
H33J C33H H33K 109.5 . . ?
C32H C33H H33L 109.5 . . ?
H33J C33H H33L 109.5 . . ?
H33K C33H H33L 109.5 . . ?
F81S B81S F81S 120.1(19) 2_656 . ?
F81S B81S F82S 120.0(10) 2_656 . ?
F81S B81S F82S 120.0(10) . . ?
F81S B81S F83S 100.3(5) 2_656 2_656 ?
F81S B81S F83S 89.0(5) . 2_656 ?
F82S B81S F83S 80.7(9) . 2_656 ?
F81S B81S F83S 89.0(5) 2_656 . ?
F81S B81S F83S 100.3(5) . . ?
F82S B81S F83S 80.6(9) . . ?
F83S B81S F83S 161.3(18) 2_656 . ?

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
C16A N11A C12A C25A -175.4(5) . . . . ?
Co1 N11A C12A C25A 0.2(4) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Co1 N11A C12A C13A 175.6(3) . . . . ?
C25A C12A C13A C14A 175.1(5) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Co1 N11A C16A C15A -175.0(4) . . . . ?
C25A N21A N22A C26A 174.9(6) . . . . ?
Co1 N21A N22A C26A -6.5(7) . . . . ?
C25A N21A N22A C34H 0.0 . . . . ?
Co1 N21A N22A C34H 178.6(5) . . . . ?
C26A N22A C34H C24A -174.8(6) . . . . ?
N21A N22A C34H C24A 0.0 . . . . ?
N22A C34H C24A C25A 0.0 . . . . ?
C13A C12A C25A C24A 1.2(7) . . . . ?
N11A C12A C25A C24A 176.4(4) . . . . ?
C13A C12A C25A N21A -172.6(3) . . . . ?
N11A C12A C25A N21A 2.6(6) . . . . ?
C34H C24A C25A C12A -174.4(6) . . . . ?
C34H C24A C25A N21A 0.0 . . . . ?
N22A N21A C25A C12A 175.1(5) . . . . ?
Co1 N21A C25A C12A -3.9(5) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
Co1 N21A C25A C24A -179.1(3) . . . . ?
C34H N22A C26A C51A 82.9(6) . . . . ?
N21A N22A C26A C51A -91.0(6) . . . . ?
C36A N31A C32A C45A 177.9(5) . . . . ?
Co2 N31A C32A C45A 0.2(4) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Co2 N31A C32A C33A -177.6(3) . . . . ?
C45A C32A C33A C34A -177.7(5) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Co2 N31A C36A C35A 177.4(3) . . . . ?
C45A N41A N42A C46A -170.3(5) . . . . ?
Co2 N41A N42A C46A 11.2(7) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
Co2 N41A N42A C43A -178.5(4) . . . . ?
C46A N42A C43A C44A 169.3(6) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
N31A C32A C45A C44A -177.9(4) . . . . ?
C33A C32A C45A C44A -0.1(7) . . . . ?
N31A C32A C45A N41A -1.1(6) . . . . ?
C33A C32A C45A N41A 176.7(3) . . . . ?
C43A C44A C45A C32A 177.1(6) . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
N42A N41A C45A C32A -177.5(5) . . . . ?
Co2 N41A C45A C32A 1.4(5) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
Co2 N41A C45A C44A 178.9(3) . . . . ?
C43A N42A C46A C64A -83.8(7) . . . . ?
N41A N42A C46A C64A 84.2(6) . . . . ?
N22A C26A C51A C52A 8.1(7) . . . . ?
N22A C26A C51A C56A -171.3(4) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A -179.4(4) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C64A 180.0 . . . . ?
C54A C55A C56A C61A 180.0 . . . . ?
C64A C55A C56A C61A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C64A C55A C56A C51A 180.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C26A C51A C56A C55A 179.4(4) . . . . ?
C52A C51A C56A C61A 180.0 . . . . ?
C26A C51A C56A C61A -0.6(4) . . . . ?
C55A C56A C61A C62A 0.0 . . . . ?
C51A C56A C61A C62A 180.0 . . . . ?
C56A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C55A 0.0 . . . . ?
C62A C63A C64A C46A -179.6(4) . . . . ?
C56A C55A C64A C63A 0.0 . . . . ?
C54A C55A C64A C63A 180.0 . . . . ?
C56A C55A C64A C46A 179.6(4) . . . . ?
C54A C55A C64A C46A -0.4(4) . . . . ?
N42A C46A C64A C63A 2.1(7) . . . . ?
N42A C46A C64A C55A -177.4(4) . . . . ?
C16B N11B C12B C25B 178.4(5) . . . . ?
Co1 N11B C12B C25B 4.3(5) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Co1 N11B C12B C13B -174.1(3) . . . . ?
C25B C12B C13B C14B -178.3(5) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Co1 N11B C16B C15B 173.4(3) . . . . ?
C25B N21B N22B C26B 169.5(6) . . . . ?
Co1 N21B N22B C26B -28.7(7) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
Co1 N21B N22B C23B 161.8(5) . . . . ?
C26B N22B C23B C24B -168.3(7) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C13B C12B C25B C24B -14.9(7) . . . . ?
N11B C12B C25B C24B 166.7(4) . . . . ?
C13B C12B C25B N21B 167.6(3) . . . . ?
N11B C12B C25B N21B -10.7(6) . . . . ?
C23B C24B C25B C12B -177.6(7) . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
N22B N21B C25B C12B 178.0(6) . . . . ?
Co1 N21B C25B C12B 11.8(5) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
Co1 N21B C25B C24B -166.2(4) . . . . ?
N21B N22B C26B C51B -75.1(7) . . . . ?
C23B N22B C26B C51B 91.9(7) . . . . ?
C36B N31B C32B C45B 177.5(4) . . . . ?
Co3 N31B C32B C45B -8.5(4) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Co3 N31B C32B C33B 174.0(3) . . . . ?
C45B C32B C33B C34B -177.3(5) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Co3 N31B C36B C35B -173.4(3) . . . . ?
C45B N41B N42B C46B -170.1(5) . . . . ?
Co3 N41B N42B C46B 6.6(7) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
Co3 N41B N42B C43B 176.6(4) . . . . ?
C46B N42B C43B C44B 169.7(6) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
N31B C32B C45B N41B 1.2(5) . . . . ?
C33B C32B C45B N41B 178.6(3) . . . . ?
N31B C32B C45B C44B -173.5(3) . . . . ?
C33B C32B C45B C44B 3.9(6) . . . . ?
N42B N41B C45B C32B -176.0(5) . . . . ?
Co3 N41B C45B C32B 6.3(4) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
Co3 N41B C45B C44B -177.7(3) . . . . ?
C43B C44B C45B C32B 175.2(5) . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
N41B N42B C46B C64B 81.9(6) . . . . ?
C43B N42B C46B C64B -86.3(6) . . . . ?
N22B C26B C51B C52B -4.3(7) . . . . ?
N22B C26B C51B C56B 176.7(4) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B -179.0(4) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C64B 180.0 . . . . ?
C54B C55B C56B C61B 180.0 . . . . ?
C64B C55B C56B C61B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C64B C55B C56B C51B 180.0 . . . . ?
C52B C51B C56B C61B 180.0 . . . . ?
C26B C51B C56B C61B -1.0(4) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C26B C51B C56B C55B 179.0(4) . . . . ?
C55B C56B C61B C62B 0.0 . . . . ?
C51B C56B C61B C62B 180.0 . . . . ?
C56B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C55B 0.0 . . . . ?
C62B C63B C64B C46B -175.5(4) . . . . ?
C56B C55B C64B C63B 0.0 . . . . ?
C54B C55B C64B C63B 180.0 . . . . ?
C56B C55B C64B C46B 175.3(4) . . . . ?
C54B C55B C64B C46B -4.7(4) . . . . ?
N42B C46B C64B C63B 3.5(6) . . . . ?
N42B C46B C64B C55B -171.9(4) . . . . ?
C16C N11C C12C C25C -176.2(4) . . . . ?
Co1 N11C C12C C25C 10.0(4) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Co1 N11C C12C C13C -173.8(3) . . . . ?
C25C C12C C13C C14C 175.9(5) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Co1 N11C C16C C15C 173.1(3) . . . . ?
C25C N21C N22C C26C 175.9(6) . . . . ?
Co1 N21C N22C C26C -12.6(8) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
Co1 N21C N22C C23C 171.5(5) . . . . ?
C26C N22C C23C C24C -175.5(7) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
N11C C12C C25C C24C 167.4(4) . . . . ?
C13C C12C C25C C24C -8.7(7) . . . . ?
N11C C12C C25C N21C -8.9(5) . . . . ?
C13C C12C C25C N21C 175.0(3) . . . . ?
C23C C24C C25C C12C -176.6(6) . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
N22C N21C C25C C12C 177.2(5) . . . . ?
Co1 N21C C25C C12C 3.4(5) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
Co1 N21C C25C C24C -173.8(4) . . . . ?
N21C N22C C26C C51C -80.3(8) . . . . ?
C23C N22C C26C C51C 94.6(7) . . . . ?
C36C N31C C32C C45C 174.1(4) . . . . ?
Co4 N31C C32C C45C -3.3(4) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Co4 N31C C32C C33C -177.4(3) . . . . ?
C45C C32C C33C C34C -173.7(5) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Co4 N31C C36C C35C 177.1(3) . . . . ?
C45C N41C N42C C46C -178.1(5) . . . . ?
Co4 N41C N42C C46C -7.7(6) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
Co4 N41C N42C C43C 170.5(4) . . . . ?
C46C N42C C43C C44C 178.0(6) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C33C C32C C45C N41C 169.0(3) . . . . ?
N31C C32C C45C N41C -4.9(5) . . . . ?
C33C C32C C45C C44C -6.1(6) . . . . ?
N31C C32C C45C C44C -180.0(3) . . . . ?
N42C N41C C45C C32C -176.3(5) . . . . ?
Co4 N41C C45C C32C 10.7(4) . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
Co4 N41C C45C C44C -173.0(3) . . . . ?
C43C C44C C45C C32C 175.5(6) . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
N41C N42C C46C C64C 86.9(6) . . . . ?
C43C N42C C46C C64C -90.9(6) . . . . ?
N22C C26C C51C C52C -4.2(8) . . . . ?
N22C C26C C51C C56C 175.2(4) . . . . ?
C56C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C 179.4(5) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C53C C54C C55C C64C 180.0 . . . . ?
C54C C55C C56C C61C 180.0 . . . . ?
C64C C55C C56C C61C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C64C C55C C56C C51C 180.0 . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C26C C51C C56C C55C -179.4(5) . . . . ?
C52C C51C C56C C61C 180.0 . . . . ?
C26C C51C C56C C61C 0.6(5) . . . . ?
C55C C56C C61C C62C 0.0 . . . . ?
C51C C56C C61C C62C 180.0 . . . . ?
C56C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C55C 0.0 . . . . ?
C62C C63C C64C C46C -178.9(4) . . . . ?
C56C C55C C64C C63C 0.0 . . . . ?
C54C C55C C64C C63C 180.0 . . . . ?
C56C C55C C64C C46C 178.9(4) . . . . ?
C54C C55C C64C C46C -1.1(4) . . . . ?
N42C C46C C64C C63C 11.4(6) . . . . ?
N42C C46C C64C C55C -167.5(3) . . . . ?
C16D N11D C12D C25D -179.2(4) . . . . ?
Co2 N11D C12D C25D -4.2(4) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Co2 N11D C12D C13D 175.0(3) . . . . ?
C25D C12D C13D C14D 179.2(4) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Co2 N11D C16D C15D -174.5(3) . . . . ?
C25D N21D N22D C26D -175.7(5) . . . . ?
Co2 N21D N22D C26D 17.9(6) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
Co2 N21D N22D C23D -166.4(4) . . . . ?
C26D N22D C23D C24D 175.4(6) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
C13D C12D C25D C24D 12.5(6) . . . . ?
N11D C12D C25D C24D -168.3(3) . . . . ?
C13D C12D C25D N21D -172.1(3) . . . . ?
N11D C12D C25D N21D 7.1(5) . . . . ?
C23D C24D C25D C12D 175.7(6) . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
N22D N21D C25D C12D -176.5(5) . . . . ?
Co2 N21D C25D C12D -6.4(4) . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
Co2 N21D C25D C24D 170.1(3) . . . . ?
N21D N22D C26D C51D 84.2(6) . . . . ?
C23D N22D C26D C51D -90.5(6) . . . . ?
C36D N31D C32D C45D -178.8(5) . . . . ?
Co4 N31D C32D C45D 3.6(4) 7_666 . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Co4 N31D C32D C33D -177.5(3) 7_666 . . . ?
C45D C32D C33D C34D 178.7(5) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Co4 N31D C36D C35D 177.2(3) 7_666 . . . ?
C45D N41D N42D C46D 175.3(5) . . . . ?
Co4 N41D N42D C46D 3.5(6) 7_666 . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
Co4 N41D N42D C43D -171.8(4) 7_666 . . . ?
C46D N42D C43D C44D -175.0(6) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
N31D C32D C45D C44D -179.2(3) . . . . ?
C33D C32D C45D C44D 2.0(7) . . . . ?
N31D C32D C45D N41D 2.2(5) . . . . ?
C33D C32D C45D N41D -176.5(3) . . . . ?
C43D C44D C45D C32D -178.6(6) . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
N42D N41D C45D C32D 178.9(5) . . . . ?
Co4 N41D C45D C32D -7.0(4) 7_666 . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
Co4 N41D C45D C44D 174.2(3) 7_666 . . . ?
C43D N42D C46D C64D 89.8(6) . . . . ?
N41D N42D C46D C64D -84.4(6) . . . . ?
N22D C26D C51D C52D 2.4(7) . . . . ?
N22D C26D C51D C56D -179.6(4) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D 178.0(4) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C53D C54D C55D C64D 180.0 . . . . ?
C54D C55D C56D C61D 180.0 . . . . ?
C64D C55D C56D C61D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C64D C55D C56D C51D 180.0 . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
C26D C51D C56D C55D -177.9(4) . . . . ?
C52D C51D C56D C61D 180.0 . . . . ?
C26D C51D C56D C61D 2.1(4) . . . . ?
C55D C56D C61D C62D 0.0 . . . . ?
C51D C56D C61D C62D 180.0 . . . . ?
C56D C61D C62D C63D 0.0 . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C55D 0.0 . . . . ?
C62D C63D C64D C46D 176.8(4) . . . . ?
C56D C55D C64D C63D 0.0 . . . . ?
C54D C55D C64D C63D 180.0 . . . . ?
C56D C55D C64D C46D -176.7(4) . . . . ?
C54D C55D C64D C46D 3.3(4) . . . . ?
N42D C46D C64D C63D -10.9(6) . . . . ?
N42D C46D C64D C55D 165.9(4) . . . . ?
C16E N11E C12E C25E 177.7(5) . . . . ?
Co2 N11E C12E C25E -3.7(4) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Co2 N11E C12E C13E 178.6(3) . . . . ?
C25E C12E C13E C14E -177.5(5) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Co2 N11E C16E C15E -178.5(3) . . . . ?
C25E N21E N22E C26E -170.9(6) . . . . ?
Co2 N21E N22E C26E 6.3(7) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
Co2 N21E N22E C23E 177.2(5) . . . . ?
C26E N22E C23E C24E 170.6(6) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
N11E C12E C25E N21E -1.7(6) . . . . ?
C13E C12E C25E N21E 175.9(3) . . . . ?
N11E C12E C25E C24E -176.5(4) . . . . ?
C13E C12E C25E C24E 1.1(7) . . . . ?
N22E N21E C25E C12E -176.0(5) . . . . ?
Co2 N21E C25E C12E 5.9(5) . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
Co2 N21E C25E C24E -178.1(3) . . . . ?
C23E C24E C25E C12E 175.3(6) . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
C23E N22E C26E C51E -88.2(6) . . . . ?
N21E N22E C26E C51E 81.0(6) . . . . ?
C36E N31E C32E C45E -177.8(6) . . . . ?
Co3 N31E C32E C45E -3.3(6) 7_666 . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Co3 N31E C32E C33E 174.5(4) 7_666 . . . ?
C45E C32E C33E C34E 177.6(7) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Co3 N31E C36E C35E -173.8(5) 7_666 . . . ?
C45E N41E N42E C46E 178.9(6) . . . . ?
Co3 N41E N42E C46E -15.1(7) 7_666 . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
Co3 N41E N42E C43E 166.1(5) 7_666 . . . ?
C46E N42E C43E C44E -178.7(6) . . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
N31E C32E C45E C44E 172.2(4) . . . . ?
C33E C32E C45E C44E -5.5(8) . . . . ?
N31E C32E C45E N41E -1.0(7) . . . . ?
C33E C32E C45E N41E -178.7(4) . . . . ?
C43E C44E C45E C32E -173.8(7) . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
N42E N41E C45E C32E 174.7(6) . . . . ?
Co3 N41E C45E C32E 4.8(5) 7_666 . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
Co3 N41E C45E C44E -169.9(3) 7_666 . . . ?
C43E N42E C46E C64E 102.3(6) . . . . ?
N41E N42E C46E C64E -76.3(6) . . . . ?
N22E C26E C51E C52E -7.2(6) . . . . ?
N22E C26E C51E C56E 172.7(3) . . . . ?
C56E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E 179.9(4) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E C55E 0.0 . . . . ?
C53E C54E C55E C56E 0.0 . . . . ?
C53E C54E C55E C64E 180.0 . . . . ?
C54E C55E C56E C61E 180.0 . . . . ?
C64E C55E C56E C61E 0.0 . . . . ?
C54E C55E C56E C51E 0.0 . . . . ?
C64E C55E C56E C51E 180.0 . . . . ?
C52E C51E C56E C55E 0.0 . . . . ?
C26E C51E C56E C55E -179.9(4) . . . . ?
C52E C51E C56E C61E 180.0 . . . . ?
C26E C51E C56E C61E 0.1(4) . . . . ?
C55E C56E C61E C62E 0.0 . . . . ?
C51E C56E C61E C62E 180.0 . . . . ?
C56E C61E C62E C63E 0.0 . . . . ?
C61E C62E C63E C64E 0.0 . . . . ?
C62E C63E C64E C55E 0.0 . . . . ?
C62E C63E C64E C46E 175.3(4) . . . . ?
C56E C55E C64E C63E 0.0 . . . . ?
C54E C55E C64E C63E 180.0 . . . . ?
C56E C55E C64E C46E -175.4(4) . . . . ?
C54E C55E C64E C46E 4.6(4) . . . . ?
N42E C46E C64E C63E -3.7(7) . . . . ?
N42E C46E C64E C55E 171.7(4) . . . . ?
C16F N11F C12F C25F 178.4(5) . . . . ?
Co3 N11F C12F C25F -0.1(4) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Co3 N11F C12F C13F -178.5(3) . . . . ?
C25F C12F C13F C14F -178.3(5) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Co3 N11F C16F C15F 178.3(3) . . . . ?
C25F N21F N22F C26F -174.3(6) . . . . ?
Co3 N21F N22F C26F 17.2(7) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
Co3 N21F N22F C23F -168.6(5) . . . . ?
C26F N22F C23F C24F 174.0(6) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
N11F C12F C25F N21F 2.4(5) . . . . ?
C13F C12F C25F N21F -179.2(3) . . . . ?
N11F C12F C25F C24F -171.8(4) . . . . ?
C13F C12F C25F C24F 6.6(7) . . . . ?
N22F N21F C25F C12F -175.5(5) . . . . ?
Co3 N21F C25F C12F -3.5(5) . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
Co3 N21F C25F C24F 172.0(3) . . . . ?
C23F C24F C25F C12F 174.7(6) . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
C23F N22F C26F C51F -86.5(6) . . . . ?
N21F N22F C26F C51F 86.6(6) . . . . ?
C36F N31F C32F C45F 179.9(4) . . . . ?
Co4 N31F C32F C45F 6.3(4) 7_666 . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Co4 N31F C32F C33F -173.7(3) 7_666 . . . ?
C45F C32F C33F C34F -179.9(4) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Co4 N31F C36F C35F 172.9(3) 7_666 . . . ?
C45F N41F N42F C46F 179.1(5) . . . . ?
Co4 N41F N42F C46F 8.9(6) 7_666 . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
Co4 N41F N42F C43F -170.2(4) 7_666 . . . ?
C46F N42F C43F C44F -179.0(6) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
N31F C32F C45F C44F -179.9(3) . . . . ?
C33F C32F C45F C44F 0.0(6) . . . . ?
N31F C32F C45F N41F 1.0(5) . . . . ?
C33F C32F C45F N41F -179.1(3) . . . . ?
C43F C44F C45F C32F -179.1(6) . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
N42F N41F C45F C32F 179.3(5) . . . . ?
Co4 N41F C45F C32F -7.6(4) 7_666 . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
Co4 N41F C45F C44F 173.1(3) 7_666 . . . ?
N41F N42F C46F C64F -89.3(6) . . . . ?
C43F N42F C46F C64F 89.6(6) . . . . ?
N22F C26F C51F C53F -0.3(6) . . . . ?
N22F C26F C51F C56F 175.3(4) . . . . ?
C56F C51F C53F C52F 0.0 . . . . ?
C26F C51F C53F C52F 175.8(4) . . . . ?
C51F C53F C52F C54F 0.0 . . . . ?
C53F C52F C54F C55F 0.0 . . . . ?
C52F C54F C55F C56F 0.0 . . . . ?
C52F C54F C55F C64F 180.0 . . . . ?
C54F C55F C56F C61F 180.0 . . . . ?
C64F C55F C56F C61F 0.0 . . . . ?
C54F C55F C56F C51F 0.0 . . . . ?
C64F C55F C56F C51F 180.0 . . . . ?
C53F C51F C56F C61F 180.0 . . . . ?
C26F C51F C56F C61F 4.4(4) . . . . ?
C53F C51F C56F C55F 0.0 . . . . ?
C26F C51F C56F C55F -175.6(4) . . . . ?
C55F C56F C61F C62F 0.0 . . . . ?
C51F C56F C61F C62F 180.0 . . . . ?
C56F C61F C62F C63F 0.0 . . . . ?
C61F C62F C63F C64F 0.0 . . . . ?
C62F C63F C64F C55F 0.0 . . . . ?
C62F C63F C64F C46F 176.1(4) . . . . ?
C54F C55F C64F C63F 180.0 . . . . ?
C56F C55F C64F C63F 0.0 . . . . ?
C54F C55F C64F C46F 3.9(4) . . . . ?
C56F C55F C64F C46F -176.1(4) . . . . ?
N42F C46F C64F C63F -8.0(6) . . . . ?
N42F C46F C64F C55F 168.0(4) . . . . ?
O11G P11G C11G C12G 178.1(10) . . . . ?
O31G P11G C11G C12G -45.9(11) . . . . ?
O21G P11G C11G C12G 60.6(10) . . . . ?
O11G P11G O21G C22G 66.0(15) . . . . ?
O31G P11G O21G C22G -61.2(14) . . . . ?
C11G P11G O21G C22G 179.1(13) . . . . ?
P11G O21G C22G C23G -3(7) . . . . ?
O11G P11G O31G C32G 45.9(14) . . . . ?
O21G P11G O31G C32G 170.7(11) . . . . ?
C11G P11G O31G C32G -86.1(12) . . . . ?
P11G O31G C32G C33G 102.1(16) . . . . ?

_refine_diff_density_max         2.384
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.125




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method MeOH
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_imw1840_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1458106'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '12(C28 H22 N6) Co8, 16(BF4) , C7 H17 O3 P'
_chemical_formula_sum            'C343 H281 B16 Co8 F64 N72 O3 P'
_chemical_formula_weight         7350.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   32.7148(10)
_cell_length_b                   29.7919(8)
_cell_length_c                   39.8554(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.733(2)
_cell_angle_gamma                90
_cell_volume                     38576.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      21.21

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             15016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.431
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170692
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         0.927
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             43994
_reflns_number_gt                19630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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.

 The structure consists of a coordination cage complex cation withe the formula
 Co8(C28H22N6)12,(BF4)16 counter anions,a guest (di-isopropyl ethyl phosphonate)
 molecule. The guest is located within the cavity of the supramolecular structure.
 One half of this is found within the asymmetric unit. Thirteen of the sixteen
 anions could be located. Accordingly the calculated formula does not match the
 reported formula in which all the anions are accounted for.

 AFIX restraint was applied to all the rings within the ligands. SADI restraints
 were applied to the anions. DFIX restraints were used on all bonds within the
 disordered guest. The guest was refine on its own free variable with value of
 0.55575. This implies that there is a 0.5
 occupancy of the guest. Per asymmetric unit there is half a cage and half a
 guest meaning a 1:1 guest host complex ratio. 

 Weak global restraints were applied to all the ligands, anions and the guest
 molecule to achieve a more chemically reasonable model.

 After the cage and anions were located, a very large solvent accessible void
 remained, in which disordered anions and solvent molecules resided. This region
 of diffuse electron density was removed with the SQUEEZE command on PLATON,
 details are given below.


loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.182  0.662  0.068      8386      2469 ' '
   2  0.000  0.683  0.250        65        34 ' '
   3  0.000  0.317  0.750        65        34 ' '
   4  0.500  0.183  0.250        65        34 ' '
   5  0.500  0.817  0.750        65        34 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
;
_vrf_PLAT413_imw1840_0m_a_sq     
;
PROBLEM: Short Inter XH3 .. XHn H22B .. H43A .. 1.48 Ang.
RESPONSE: This is associated with a disordered methyl group having
 fractional site occupancy 
;
_vrf_PLAT934_imw1840_0m_a_sq     
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 18 Check
RESPONSE: This is a consequence of weak data.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43994
_refine_ls_number_parameters     1674
_refine_ls_number_restraints     2142
_refine_ls_R_factor_all          0.2367
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.4320
_refine_ls_wR_factor_gt          0.3770
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_restrained_S_all      1.263
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.85641(3) 0.77903(3) 0.27613(2) 0.0379(3) Uani 1 1 d . . . . .
Co02 Co 0.48298(3) 0.65920(3) 0.46215(3) 0.0399(3) Uani 1 1 d . . . . .
Co03 Co 0.90102(3) 0.51857(3) 0.63601(3) 0.0422(3) Uani 1 1 d . . . . .
Co04 Co 0.73114(4) 0.45346(4) 0.38640(3) 0.0474(3) Uani 1 1 d . . . . .
N11A N 0.90347(13) 0.79451(16) 0.24269(10) 0.0467(15) Uani 1 1 d G U . . .
C12A C 0.90487(15) 0.76404(15) 0.21644(12) 0.0515(18) Uani 1 1 d G U . . .
C13A C 0.93180(18) 0.77101(18) 0.19244(11) 0.064(2) Uani 1 1 d G U . . .
H13A H 0.9328 0.7502 0.1745 0.076 Uiso 1 1 calc R U . . .
C14A C 0.95733(16) 0.8085(2) 0.19468(12) 0.068(2) Uani 1 1 d G U . . .
H14A H 0.9757 0.8132 0.1783 0.082 Uiso 1 1 calc R U . . .
C15A C 0.95592(16) 0.83893(18) 0.22093(14) 0.064(2) Uani 1 1 d G U . . .
H15A H 0.9734 0.8645 0.2225 0.077 Uiso 1 1 calc R U . . .
C16A C 0.92899(16) 0.83196(16) 0.24493(11) 0.056(2) Uani 1 1 d G U . . .
H16A H 0.9280 0.8528 0.2629 0.067 Uiso 1 1 calc R U . . .
N21A N 0.84934(16) 0.72691(15) 0.23973(10) 0.0453(15) Uani 1 1 d G U . . .
N22A N 0.82274(14) 0.68988(16) 0.23142(12) 0.0511(16) Uani 1 1 d G U . . .
C23A C 0.83440(19) 0.66951(16) 0.20176(13) 0.059(2) Uani 1 1 d G U . . .
H23A H 0.8218 0.6440 0.1906 0.071 Uiso 1 1 calc R U . . .
C24A C 0.86821(19) 0.6939(2) 0.19175(12) 0.067(2) Uani 1 1 d G U . . .
H24A H 0.8822 0.6877 0.1727 0.080 Uiso 1 1 calc R U . . .
C25A C 0.87745(15) 0.72942(18) 0.21522(13) 0.0524(18) Uani 1 1 d G U . . .
C26A C 0.7946(3) 0.6743(3) 0.2536(2) 0.0513(19) Uani 1 1 d . U . . .
H26A H 0.7720 0.6579 0.2402 0.062 Uiso 1 1 calc R U . . .
H26B H 0.7824 0.7006 0.2639 0.062 Uiso 1 1 calc R U . . .
N31A N 0.69772(16) 0.45335(18) 0.42962(10) 0.0561(18) Uani 1 1 d G U . . .
C32A C 0.70511(16) 0.49041(15) 0.45065(12) 0.0510(19) Uani 1 1 d G U . . .
C33A C 0.68754(18) 0.49280(18) 0.48071(11) 0.058(2) Uani 1 1 d G U . . .
H33A H 0.6926 0.5181 0.4951 0.069 Uiso 1 1 calc R U . . .
C34A C 0.66258(18) 0.4581(2) 0.48974(11) 0.070(3) Uani 1 1 d G U . . .
H34A H 0.6506 0.4598 0.5103 0.084 Uiso 1 1 calc R U . . .
C35A C 0.65519(19) 0.4211(2) 0.46872(14) 0.082(3) Uani 1 1 d G U . . .
H35A H 0.6381 0.3974 0.4749 0.098 Uiso 1 1 calc R U . . .
C36A C 0.67276(19) 0.41868(17) 0.43866(13) 0.077(3) Uani 1 1 d G U . . .
H36A H 0.6677 0.3934 0.4243 0.093 Uiso 1 1 calc R U . . .
N41A N 0.75288(16) 0.51410(14) 0.41382(11) 0.0464(16) Uani 1 1 d G U . . .
N42A N 0.78024(15) 0.55079(17) 0.41198(12) 0.0522(17) Uani 1 1 d G U . . .
C43A C 0.77573(19) 0.58002(15) 0.43946(15) 0.065(2) Uani 1 1 d G U . . .
H43A H 0.7903 0.6072 0.4444 0.078 Uiso 1 1 calc R U . . .
C44A C 0.74558(19) 0.56139(19) 0.45827(12) 0.062(2) Uani 1 1 d G U . . .
H44A H 0.7365 0.5740 0.4780 0.075 Uiso 1 1 calc R U . . .
C45A C 0.73146(16) 0.52065(18) 0.44243(13) 0.0495(19) Uani 1 1 d G U . . .
C46A C 0.8056(3) 0.5573(3) 0.3864(2) 0.054(2) Uani 1 1 d . U . . .
H46A H 0.8131 0.5276 0.3778 0.065 Uiso 1 1 calc R U . . .
H46B H 0.8314 0.5721 0.3963 0.065 Uiso 1 1 calc R U . . .
C51A C 0.81379(12) 0.64403(13) 0.28157(9) 0.0477(18) Uani 1 1 d G U . . .
C52A C 0.85502(12) 0.63220(14) 0.28260(10) 0.0495(19) Uani 1 1 d G U . . .
H52A H 0.8708 0.6428 0.2657 0.059 Uiso 1 1 calc R U . . .
C53A C 0.87319(9) 0.60481(15) 0.30838(12) 0.0502(19) Uani 1 1 d G U . . .
H53A H 0.9014 0.5967 0.3091 0.060 Uiso 1 1 calc R U . . .
C54A C 0.85013(10) 0.58925(13) 0.33314(10) 0.0490(19) Uani 1 1 d G U . . .
H54A H 0.8625 0.5705 0.3508 0.059 Uiso 1 1 calc R U . . .
C55A C 0.80890(9) 0.60108(9) 0.33211(7) 0.0486(17) Uani 1 1 d G U . . .
C56A C 0.79073(9) 0.62847(9) 0.30633(8) 0.0423(16) Uani 1 1 d G U . . .
C61A C 0.74950(10) 0.64031(14) 0.30530(11) 0.058(2) Uani 1 1 d G U . . .
H61A H 0.7371 0.6590 0.2877 0.069 Uiso 1 1 calc R U . . .
C62A C 0.72644(9) 0.62475(15) 0.33006(13) 0.060(2) Uani 1 1 d G U . . .
H62A H 0.6983 0.6328 0.3294 0.072 Uiso 1 1 calc R U . . .
C63A C 0.74461(12) 0.59735(15) 0.35584(11) 0.055(2) Uani 1 1 d G U . . .
H63A H 0.7289 0.5867 0.3728 0.066 Uiso 1 1 calc R U . . .
C64A C 0.78584(12) 0.58552(13) 0.35687(9) 0.0492(18) Uani 1 1 d G U . . .
N11B N 0.81332(13) 0.82237(14) 0.24794(11) 0.0470(15) Uani 1 1 d G U . . .
C12B C 0.81389(14) 0.86679(15) 0.25865(11) 0.0451(17) Uani 1 1 d G U . . .
C13B C 0.78394(17) 0.89655(13) 0.24457(13) 0.0524(19) Uani 1 1 d G U . . .
H13B H 0.7843 0.9269 0.2519 0.063 Uiso 1 1 calc R U . . .
C14B C 0.75341(15) 0.88189(17) 0.21979(14) 0.059(2) Uani 1 1 d G U . . .
H14B H 0.7329 0.9022 0.2102 0.071 Uiso 1 1 calc R U . . .
C15B C 0.75284(14) 0.83746(19) 0.20908(12) 0.060(2) Uani 1 1 d G U . . .
H15B H 0.7320 0.8274 0.1921 0.072 Uiso 1 1 calc R U . . .
C16B C 0.78280(16) 0.80770(13) 0.22316(12) 0.0499(19) Uani 1 1 d G U . . .
H16B H 0.7824 0.7773 0.2158 0.060 Uiso 1 1 calc R U . . .
N21B N 0.86945(14) 0.84362(11) 0.29891(11) 0.0393(13) Uani 1 1 d G U . . .
N22B N 0.90064(13) 0.86429(15) 0.32152(11) 0.0470(15) Uani 1 1 d G U . . .
C23B C 0.89477(17) 0.91148(14) 0.31936(14) 0.058(2) Uani 1 1 d G U . . .
H23B H 0.9112 0.9335 0.3318 0.070 Uiso 1 1 calc R U . . .
C24B C 0.85996(18) 0.91996(12) 0.29542(15) 0.057(2) Uani 1 1 d G U . . .
H24B H 0.8490 0.9487 0.2890 0.069 Uiso 1 1 calc R U . . .
C25B C 0.84431(14) 0.87802(17) 0.28279(12) 0.0465(17) Uani 1 1 d G U . . .
C26B C 0.9301(2) 0.8401(3) 0.34142(18) 0.0414(17) Uani 1 1 d . U . . .
H26C H 0.9553 0.8585 0.3458 0.050 Uiso 1 1 calc R U . . .
H26D H 0.9370 0.8129 0.3289 0.050 Uiso 1 1 calc R U . . .
N31B N 1.06124(15) 0.81056(16) 0.57484(13) 0.0518(16) Uani 1 1 d G U . . .
C32B C 1.06189(17) 0.76392(16) 0.57397(14) 0.056(2) Uani 1 1 d G U . . .
C33B C 1.0908(2) 0.74039(14) 0.59549(17) 0.067(2) Uani 1 1 d G U . . .
H33B H 1.0913 0.7085 0.5949 0.080 Uiso 1 1 calc R U . . .
C34B C 1.11909(19) 0.7635(2) 0.61787(17) 0.084(3) Uani 1 1 d G U . . .
H34B H 1.1389 0.7474 0.6326 0.100 Uiso 1 1 calc R U . . .
C35B C 1.1184(2) 0.8101(2) 0.61874(17) 0.092(3) Uani 1 1 d G U . . .
H35B H 1.1378 0.8259 0.6340 0.110 Uiso 1 1 calc R U . . .
C36B C 1.0895(2) 0.83366(14) 0.59723(16) 0.069(2) Uani 1 1 d G U . . .
H36B H 1.0891 0.8655 0.5978 0.083 Uiso 1 1 calc R U . . .
N41B N 1.00313(15) 0.77111(10) 0.53271(12) 0.0432(14) Uani 1 1 d G U . . .
N42B N 0.97604(13) 0.74255(14) 0.51205(11) 0.0424(14) Uani 1 1 d G U . . .
C43B C 0.98885(17) 0.69753(11) 0.51856(13) 0.0486(18) Uani 1 1 d G U . . .
H43B H 0.9762 0.6715 0.5082 0.058 Uiso 1 1 calc R U . . .
C44B C 1.02387(17) 0.69827(14) 0.54325(14) 0.0524(19) Uani 1 1 d G U . . .
H44B H 1.0388 0.6728 0.5523 0.063 Uiso 1 1 calc R U . . .
C45B C 1.03270(14) 0.74374(16) 0.55199(12) 0.0507(18) Uani 1 1 d G U . . .
C46B C 0.9448(2) 0.7584(2) 0.48887(17) 0.0398(16) Uani 1 1 d . U . . .
H46C H 0.9343 0.7867 0.4976 0.048 Uiso 1 1 calc R U . . .
H46D H 0.9220 0.7363 0.4871 0.048 Uiso 1 1 calc R U . . .
C51B C 0.91625(11) 0.82571(13) 0.37558(7) 0.0400(16) Uani 1 1 d G U . . .
C52B C 0.87785(10) 0.83921(13) 0.38348(9) 0.0436(17) Uani 1 1 d G U . . .
H52B H 0.8599 0.8556 0.3675 0.052 Uiso 1 1 calc R U . . .
C53B C 0.86566(9) 0.82867(14) 0.41480(10) 0.0457(18) Uani 1 1 d G U . . .
H53B H 0.8394 0.8379 0.4202 0.055 Uiso 1 1 calc R U . . .
C54B C 0.89187(9) 0.80462(13) 0.43822(8) 0.0441(17) Uani 1 1 d G U . . .
H54B H 0.8835 0.7974 0.4596 0.053 Uiso 1 1 calc R U . . .
C55B C 0.93028(8) 0.79112(9) 0.43032(6) 0.0369(15) Uani 1 1 d G U . . .
C56B C 0.94247(8) 0.80166(9) 0.39900(6) 0.0379(15) Uani 1 1 d G U . . .
C61B C 0.98087(10) 0.78816(13) 0.39110(8) 0.0415(17) Uani 1 1 d G U . . .
H61B H 0.9892 0.7954 0.3697 0.050 Uiso 1 1 calc R U . . .
C62B C 1.00708(9) 0.76411(13) 0.41452(10) 0.0465(18) Uani 1 1 d G U . . .
H62B H 1.0333 0.7549 0.4091 0.056 Uiso 1 1 calc R U . . .
C63B C 0.99490(10) 0.75357(12) 0.44584(9) 0.0392(16) Uani 1 1 d G U . . .
H63B H 1.0128 0.7371 0.4618 0.047 Uiso 1 1 calc R U . . .
C64B C 0.95649(11) 0.76707(12) 0.45374(7) 0.0372(15) Uani 1 1 d G U . . .
N11C N 0.89542(13) 0.73848(14) 0.30990(9) 0.0407(14) Uani 1 1 d G U . . .
C12C C 0.87739(12) 0.72325(16) 0.33768(11) 0.0428(17) Uani 1 1 d G U . . .
C13C C 0.90036(17) 0.69826(16) 0.36262(10) 0.053(2) Uani 1 1 d G U . . .
H13C H 0.8880 0.6879 0.3816 0.064 Uiso 1 1 calc R U . . .
C14C C 0.94137(17) 0.68850(17) 0.35979(12) 0.063(2) Uani 1 1 d G U . . .
H14C H 0.9571 0.6714 0.3768 0.076 Uiso 1 1 calc R U . . .
C15C C 0.95940(12) 0.70373(18) 0.33202(14) 0.060(2) Uani 1 1 d G U . . .
H15C H 0.9874 0.6971 0.3301 0.072 Uiso 1 1 calc R U . . .
C16C C 0.93642(14) 0.72872(17) 0.30707(11) 0.053(2) Uani 1 1 d G U . . .
H16C H 0.9487 0.7391 0.2881 0.064 Uiso 1 1 calc R U . . .
N21C N 0.81528(13) 0.75743(14) 0.31205(9) 0.0352(13) Uani 1 1 d G U . . .
N22C N 0.77346(12) 0.75975(16) 0.31825(11) 0.0447(15) Uani 1 1 d G U . . .
C23C C 0.76943(14) 0.73546(19) 0.34834(12) 0.056(2) Uani 1 1 d G U . . .
H23C H 0.7448 0.7315 0.3584 0.068 Uiso 1 1 calc R U . . .
C24C C 0.80875(18) 0.71813(18) 0.36074(10) 0.053(2) Uani 1 1 d G U . . .
H24C H 0.8150 0.7005 0.3806 0.064 Uiso 1 1 calc R U . . .
C25C C 0.83709(12) 0.73171(17) 0.33831(12) 0.0443(17) Uani 1 1 d G U . . .
C26C C 0.7442(2) 0.7872(2) 0.30073(18) 0.0399(16) Uani 1 1 d . U . . .
H26E H 0.7166 0.7747 0.3029 0.048 Uiso 1 1 calc R U . . .
H26F H 0.7482 0.7864 0.2765 0.048 Uiso 1 1 calc R U . . .
N31C N 0.54599(15) 1.02263(17) 0.34447(14) 0.0570(18) Uani 1 1 d G U . . .
C32C C 0.55289(15) 1.0483(2) 0.31657(15) 0.061(2) Uani 1 1 d G U . . .
C33C C 0.52385(19) 1.0798(2) 0.30364(16) 0.088(3) Uani 1 1 d G U . . .
H33C H 0.5286 1.0974 0.2846 0.106 Uiso 1 1 calc R U . . .
C34C C 0.48791(17) 1.0856(2) 0.3186(2) 0.100(4) Uani 1 1 d G U . . .
H34C H 0.4681 1.1071 0.3098 0.120 Uiso 1 1 calc R U . . .
C35C C 0.48101(16) 1.0599(2) 0.34650(19) 0.088(3) Uani 1 1 d G U . . .
H35C H 0.4564 1.0638 0.3567 0.106 Uiso 1 1 calc R U . . .
C36C C 0.51005(18) 1.0284(2) 0.35943(14) 0.070(3) Uani 1 1 d G U . . .
H36C H 0.5053 1.0108 0.3785 0.084 Uiso 1 1 calc R U . . .
N41C N 0.61793(15) 1.01203(15) 0.31979(11) 0.0490(16) Uani 1 1 d G U . . .
N42C N 0.65455(13) 1.01573(16) 0.30406(12) 0.0489(16) Uani 1 1 d G U . . .
C43C C 0.64835(16) 1.04957(18) 0.27888(13) 0.057(2) Uani 1 1 d G U . . .
H43C H 0.6678 1.0590 0.2645 0.068 Uiso 1 1 calc R U . . .
C44C C 0.60790(17) 1.06679(17) 0.27906(14) 0.059(2) Uani 1 1 d G U . . .
H44C H 0.5956 1.0898 0.2648 0.071 Uiso 1 1 calc R U . . .
C45C C 0.58910(13) 1.04359(19) 0.30434(15) 0.056(2) Uani 1 1 d G U . . .
C46C C 0.6889(2) 0.9889(2) 0.31348(19) 0.0430(17) Uani 1 1 d . U . . .
H46E H 0.6932 0.9873 0.3385 0.052 Uiso 1 1 calc R U . . .
H46F H 0.7133 1.0040 0.3060 0.052 Uiso 1 1 calc R U . . .
C51C C 0.74521(11) 0.83579(10) 0.31237(10) 0.0390(15) Uani 1 1 d G U . . .
C52C C 0.77800(10) 0.84940(13) 0.33548(10) 0.0462(18) Uani 1 1 d G U . . .
H52C H 0.7987 0.8285 0.3436 0.055 Uiso 1 1 calc R U . . .
C53C C 0.78046(10) 0.89363(15) 0.34665(10) 0.053(2) Uani 1 1 d G U . . .
H53C H 0.8029 0.9029 0.3624 0.063 Uiso 1 1 calc R U . . .
C54C C 0.75013(11) 0.92424(11) 0.33471(10) 0.052(2) Uani 1 1 d G U . . .
H54C H 0.7518 0.9545 0.3423 0.063 Uiso 1 1 calc R U . . .
C55C C 0.71734(9) 0.91063(9) 0.31160(7) 0.0404(16) Uani 1 1 d G U . . .
C56C C 0.71488(8) 0.86641(9) 0.30043(7) 0.0376(15) Uani 1 1 d G U . . .
C61C C 0.68209(10) 0.85280(11) 0.27731(9) 0.0416(16) Uani 1 1 d G U . . .
H61C H 0.6804 0.8226 0.2697 0.050 Uiso 1 1 calc R U . . .
C62C C 0.65176(10) 0.88341(14) 0.26537(9) 0.0459(18) Uani 1 1 d G U . . .
H62C H 0.6293 0.8741 0.2496 0.055 Uiso 1 1 calc R U . . .
C63C C 0.65422(10) 0.92763(13) 0.27654(10) 0.0458(17) Uani 1 1 d G U . . .
H63C H 0.6335 0.9486 0.2684 0.055 Uiso 1 1 calc R U . . .
C64C C 0.68701(11) 0.94124(9) 0.29965(10) 0.0417(16) Uani 1 1 d G U . . .
N11D N 0.7043(2) 0.3905(2) 0.36659(16) 0.0544(17) Uani 1 1 d . U . . .
C12D C 0.7245(3) 0.3541(3) 0.3759(2) 0.062(2) Uani 1 1 d . U . . .
C13D C 0.7088(4) 0.3107(3) 0.3681(3) 0.079(3) Uani 1 1 d . U . . .
H13D H 0.7240 0.2848 0.3759 0.094 Uiso 1 1 calc R U . . .
C14D C 0.6720(4) 0.3067(4) 0.3495(3) 0.083(3) Uani 1 1 d . U . . .
H14D H 0.6608 0.2778 0.3442 0.100 Uiso 1 1 calc R U . . .
C15D C 0.6506(4) 0.3449(3) 0.3379(2) 0.072(3) Uani 1 1 d . U . . .
H15D H 0.6248 0.3424 0.3243 0.087 Uiso 1 1 calc R U . . .
C16D C 0.6670(3) 0.3862(3) 0.3464(2) 0.059(2) Uani 1 1 d . U . . .
H16D H 0.6525 0.4124 0.3384 0.071 Uiso 1 1 calc R U . . .
N21D N 0.77224(17) 0.40347(16) 0.40794(14) 0.0554(17) Uani 1 1 d G U . . .
N22D N 0.81160(17) 0.40169(18) 0.42716(14) 0.0645(19) Uani 1 1 d G U . . .
C23D C 0.82587(19) 0.3567(2) 0.42688(19) 0.087(3) Uani 1 1 d G U . . .
H23D H 0.8514 0.3459 0.4378 0.105 Uiso 1 1 calc R U . . .
C24D C 0.7953(2) 0.33066(15) 0.4075(2) 0.086(3) Uani 1 1 d G U . . .
H24D H 0.7968 0.2994 0.4031 0.103 Uiso 1 1 calc R U . . .
C25D C 0.76218(18) 0.35956(19) 0.39578(16) 0.065(2) Uani 1 1 d G U . . .
C26D C 0.8271(3) 0.4387(3) 0.4468(2) 0.065(2) Uani 1 1 d . U . . .
H26G H 0.8233 0.4662 0.4329 0.078 Uiso 1 1 calc R U . . .
H26H H 0.8571 0.4345 0.4531 0.078 Uiso 1 1 calc R U . . .
N31D N 0.92129(15) 0.57755(13) 0.66305(12) 0.0485(15) Uani 1 1 d G U . . .
C32D C 0.89665(13) 0.61522(16) 0.65618(12) 0.0458(17) Uani 1 1 d G U . . .
C33D C 0.90780(18) 0.65588(14) 0.67174(14) 0.057(2) Uani 1 1 d G U . . .
H33D H 0.8910 0.6816 0.6670 0.068 Uiso 1 1 calc R U . . .
C34D C 0.9436(2) 0.65888(16) 0.69417(14) 0.071(3) Uani 1 1 d G U . . .
H34D H 0.9512 0.6867 0.7048 0.086 Uiso 1 1 calc R U . . .
C35D C 0.96822(16) 0.6212(2) 0.70104(13) 0.073(3) Uani 1 1 d G U . . .
H35D H 0.9927 0.6233 0.7164 0.087 Uiso 1 1 calc R U . . .
C36D C 0.95707(15) 0.58055(17) 0.68548(14) 0.066(2) Uani 1 1 d G U . . .
H36D H 0.9739 0.5548 0.6902 0.079 Uiso 1 1 calc R U . . .
N41D N 0.85203(13) 0.56529(12) 0.62227(12) 0.0392(13) Uani 1 1 d G U . . .
N42D N 0.81273(13) 0.56722(13) 0.60296(12) 0.0449(15) Uani 1 1 d G U . . .
C43D C 0.79831(13) 0.61213(16) 0.60369(14) 0.0512(19) Uani 1 1 d G U . . .
H43D H 0.7728 0.6230 0.5929 0.061 Uiso 1 1 calc R U . . .
C44D C 0.82868(17) 0.63794(11) 0.62346(14) 0.0513(19) Uani 1 1 d G U . . .
H44D H 0.8271 0.6691 0.6282 0.062 Uiso 1 1 calc R U . . .
C45D C 0.86189(14) 0.60900(15) 0.63494(12) 0.0440(16) Uani 1 1 d G U . . .
C46D C 0.7954(2) 0.5311(3) 0.5842(2) 0.0467(18) Uani 1 1 d . U . . .
H46G H 0.7651 0.5341 0.5820 0.056 Uiso 1 1 calc R U . . .
H46H H 0.8027 0.5031 0.5970 0.056 Uiso 1 1 calc R U . . .
C51D C 0.80666(14) 0.44521(13) 0.47881(9) 0.054(2) Uani 1 1 d G U . . .
C52D C 0.78018(15) 0.41290(12) 0.48920(11) 0.061(2) Uani 1 1 d G U . . .
H52D H 0.7736 0.3870 0.4757 0.074 Uiso 1 1 calc R U . . .
C53D C 0.76332(14) 0.41842(12) 0.51936(12) 0.056(2) Uani 1 1 d G U . . .
H53D H 0.7452 0.3963 0.5265 0.068 Uiso 1 1 calc R U . . .
C54D C 0.77294(12) 0.45625(12) 0.53914(10) 0.0497(19) Uani 1 1 d G U . . .
H54D H 0.7614 0.4600 0.5598 0.060 Uiso 1 1 calc R U . . .
C55D C 0.79941(9) 0.48856(10) 0.52875(7) 0.0466(17) Uani 1 1 d G U . . .
C56D C 0.81627(10) 0.48304(10) 0.49858(7) 0.0489(18) Uani 1 1 d G U . . .
C61D C 0.84274(13) 0.51535(14) 0.48819(9) 0.054(2) Uani 1 1 d G U . . .
H61D H 0.8543 0.5116 0.4676 0.064 Uiso 1 1 calc R U . . .
C62D C 0.85235(13) 0.55318(13) 0.50796(11) 0.056(2) Uani 1 1 d G U . . .
H62D H 0.8704 0.5753 0.5009 0.068 Uiso 1 1 calc R U . . .
C63D C 0.83549(14) 0.55871(11) 0.53813(11) 0.052(2) Uani 1 1 d G U . . .
H63D H 0.8421 0.5846 0.5516 0.062 Uiso 1 1 calc R U . . .
C64D C 0.80902(13) 0.52640(12) 0.54852(9) 0.0447(17) Uani 1 1 d G U . . .
N11E N 0.76808(15) 0.46249(16) 0.34595(10) 0.0486(15) Uani 1 1 d G U . . .
C12E C 0.74962(12) 0.48816(16) 0.31923(12) 0.0460(17) Uani 1 1 d G U . . .
C13E C 0.77204(17) 0.50075(16) 0.29322(10) 0.0516(19) Uani 1 1 d G U . . .
H13E H 0.7594 0.5183 0.2750 0.062 Uiso 1 1 calc R U . . .
C14E C 0.81291(17) 0.48769(19) 0.29391(12) 0.062(2) Uani 1 1 d G U . . .
H14E H 0.8282 0.4963 0.2761 0.075 Uiso 1 1 calc R U . . .
C15E C 0.83138(13) 0.4620(2) 0.32063(14) 0.066(2) Uani 1 1 d G U . . .
H15E H 0.8593 0.4531 0.3211 0.079 Uiso 1 1 calc R U . . .
C16E C 0.80896(15) 0.44943(17) 0.34664(11) 0.053(2) Uani 1 1 d G U . . .
H16E H 0.8216 0.4319 0.3649 0.064 Uiso 1 1 calc R U . . .
N21E N 0.69076(15) 0.48756(17) 0.34964(10) 0.0528(16) Uani 1 1 d G U . . .
N22E N 0.64821(14) 0.4980(2) 0.34325(12) 0.0608(19) Uani 1 1 d G U . . .
C23E C 0.64049(16) 0.5149(2) 0.30980(14) 0.072(3) Uani 1 1 d G U . . .
H23E H 0.6146 0.5246 0.2989 0.086 Uiso 1 1 calc R U . . .
C24E C 0.6783(2) 0.5149(2) 0.29552(11) 0.066(2) Uani 1 1 d G U . . .
H24E H 0.6821 0.5246 0.2734 0.079 Uiso 1 1 calc R U . . .
C25E C 0.70934(14) 0.4980(2) 0.32014(14) 0.0529(19) Uani 1 1 d G U . . .
C26E C 0.6218(3) 0.4942(3) 0.3683(2) 0.063(2) Uani 1 1 d . U . . .
H26I H 0.6285 0.4662 0.3812 0.075 Uiso 1 1 calc R U . . .
H26J H 0.5932 0.4916 0.3573 0.075 Uiso 1 1 calc R U . . .
N31E N 0.44179(14) 0.66544(16) 0.50121(10) 0.0453(15) Uani 1 1 d G U . . .
C32E C 0.45662(13) 0.64682(16) 0.53224(12) 0.0452(17) Uani 1 1 d G U . . .
C33E C 0.43473(17) 0.65212(18) 0.55983(10) 0.0495(19) Uani 1 1 d G U . . .
H33E H 0.4449 0.6394 0.5810 0.059 Uiso 1 1 calc R U . . .
C34E C 0.39799(17) 0.6760(2) 0.55639(12) 0.064(2) Uani 1 1 d G U . . .
H34E H 0.3830 0.6797 0.5752 0.077 Uiso 1 1 calc R U . . .
C35E C 0.38316(14) 0.6947(2) 0.52536(14) 0.070(3) Uani 1 1 d G U . . .
H35E H 0.3581 0.7110 0.5230 0.084 Uiso 1 1 calc R U . . .
C36E C 0.40505(16) 0.68937(18) 0.49777(11) 0.060(2) Uani 1 1 d G U . . .
H36E H 0.3949 0.7021 0.4766 0.072 Uiso 1 1 calc R U . . .
N41E N 0.51751(13) 0.63364(14) 0.50650(9) 0.0380(13) Uani 1 1 d G U . . .
N42E N 0.55697(12) 0.61439(15) 0.51558(10) 0.0391(14) Uani 1 1 d G U . . .
C43E C 0.55820(13) 0.59723(16) 0.54893(10) 0.0432(17) Uani 1 1 d G U . . .
H43E H 0.5809 0.5825 0.5613 0.052 Uiso 1 1 calc R U . . .
C44E C 0.51950(16) 0.60587(18) 0.56045(9) 0.0457(18) Uani 1 1 d G U . . .
H44E H 0.5118 0.5980 0.5819 0.055 Uiso 1 1 calc R U . . .
C45E C 0.49436(12) 0.62837(16) 0.53423(12) 0.0402(16) Uani 1 1 d G U . . .
C46E C 0.5864(2) 0.6133(2) 0.49393(17) 0.0363(15) Uani 1 1 d . U . . .
H46I H 0.6139 0.6137 0.5073 0.044 Uiso 1 1 calc R U . . .
H46J H 0.5839 0.6407 0.4798 0.044 Uiso 1 1 calc R U . . .
C51E C 0.62427(12) 0.53351(13) 0.39305(8) 0.0509(19) Uani 1 1 d G U . . .
C52E C 0.65007(13) 0.56912(15) 0.38743(9) 0.055(2) Uani 1 1 d G U . . .
H52E H 0.6653 0.5686 0.3685 0.065 Uiso 1 1 calc R U . . .
C53E C 0.65360(12) 0.60547(13) 0.40945(11) 0.0507(19) Uani 1 1 d G U . . .
H53E H 0.6712 0.6298 0.4056 0.061 Uiso 1 1 calc R U . . .
C54E C 0.63134(12) 0.60621(10) 0.43708(10) 0.0420(17) Uani 1 1 d G U . . .
H54E H 0.6337 0.6310 0.4521 0.050 Uiso 1 1 calc R U . . .
C55E C 0.60554(9) 0.57060(8) 0.44270(7) 0.0423(16) Uani 1 1 d G U . . .
C56E C 0.60201(9) 0.53425(9) 0.42069(7) 0.0440(17) Uani 1 1 d G U . . .
C61E C 0.57622(12) 0.49863(10) 0.42630(10) 0.0457(18) Uani 1 1 d G U . . .
H61E H 0.5738 0.4738 0.4113 0.055 Uiso 1 1 calc R U . . .
C62E C 0.55395(12) 0.49937(11) 0.45394(10) 0.0450(18) Uani 1 1 d G U . . .
H62E H 0.5363 0.4750 0.4578 0.054 Uiso 1 1 calc R U . . .
C63E C 0.55748(12) 0.53572(13) 0.47595(9) 0.0473(19) Uani 1 1 d G U . . .
H63E H 0.5423 0.5362 0.4948 0.057 Uiso 1 1 calc R U . . .
C64E C 0.58327(12) 0.57133(11) 0.47033(8) 0.0364(15) Uani 1 1 d G U . . .
N11F N 1.03711(13) 0.90770(11) 0.55311(10) 0.0362(13) Uani 1 1 d G U . . .
C12F C 1.02165(13) 0.92374(13) 0.58185(10) 0.0375(16) Uani 1 1 d G U . . .
C13F C 1.03556(16) 0.96440(14) 0.59599(10) 0.0455(18) Uani 1 1 d G U . . .
H13F H 1.0250 0.9754 0.6156 0.055 Uiso 1 1 calc R U . . .
C14F C 1.06494(16) 0.98903(12) 0.58139(12) 0.0463(18) Uani 1 1 d G U . . .
H14F H 1.0744 1.0168 0.5910 0.056 Uiso 1 1 calc R U . . .
C15F C 1.08040(14) 0.97300(15) 0.55265(12) 0.051(2) Uani 1 1 d G U . . .
H15F H 1.1005 0.9898 0.5427 0.061 Uiso 1 1 calc R U . . .
C16F C 1.06649(14) 0.93233(15) 0.53851(10) 0.0469(18) Uani 1 1 d G U . . .
H16F H 1.0771 0.9214 0.5189 0.056 Uiso 1 1 calc R U . . .
N21F N 0.97972(14) 0.85786(14) 0.57785(9) 0.0365(13) Uani 1 1 d G U . . .
N22F N 0.94992(14) 0.83777(13) 0.59628(11) 0.0459(15) Uani 1 1 d G U . . .
C23F C 0.94490(15) 0.86580(17) 0.62432(11) 0.0475(19) Uani 1 1 d G U . . .
H23F H 0.9269 0.8605 0.6409 0.057 Uiso 1 1 calc R U . . .
C24F C 0.97159(17) 0.90322(14) 0.62321(11) 0.0438(18) Uani 1 1 d G U . . .
H24F H 0.9745 0.9273 0.6389 0.053 Uiso 1 1 calc R U . . .
C25F C 0.99311(14) 0.89831(14) 0.59449(12) 0.0416(17) Uani 1 1 d G U . . .
C26F C 0.9305(3) 0.7965(2) 0.5867(2) 0.0451(18) Uani 1 1 d . U . . .
H26K H 0.9282 0.7939 0.5618 0.054 Uiso 1 1 calc R U . . .
H26L H 0.9022 0.7971 0.5932 0.054 Uiso 1 1 calc R U . . .
N31F N 0.87761(14) 0.46288(13) 0.60580(11) 0.0432(15) Uani 1 1 d G U . . .
C32F C 0.89379(14) 0.45918(14) 0.57519(12) 0.0476(18) Uani 1 1 d G U . . .
C33F C 0.88249(18) 0.42337(17) 0.55372(11) 0.060(2) Uani 1 1 d G U . . .
H33F H 0.8935 0.4208 0.5328 0.072 Uiso 1 1 calc R U . . .
C34F C 0.85501(18) 0.39128(15) 0.56286(14) 0.064(2) Uani 1 1 d G U . . .
H34F H 0.8473 0.3668 0.5482 0.077 Uiso 1 1 calc R U . . .
C35F C 0.83883(16) 0.39498(14) 0.59347(15) 0.063(2) Uani 1 1 d G U . . .
H35F H 0.8201 0.3730 0.5997 0.076 Uiso 1 1 calc R U . . .
C36F C 0.85013(15) 0.43078(16) 0.61494(12) 0.0516(19) Uani 1 1 d G U . . .
H36F H 0.8391 0.4333 0.6359 0.062 Uiso 1 1 calc R U . . .
N41F N 0.93012(15) 0.52661(15) 0.59149(11) 0.0473(15) Uani 1 1 d G U . . .
N42F N 0.96201(15) 0.55307(14) 0.58032(13) 0.0511(16) Uani 1 1 d G U . . .
C43F C 0.97282(18) 0.5339(2) 0.54996(14) 0.069(2) Uani 1 1 d G U . . .
H43F H 0.9933 0.5447 0.5370 0.083 Uiso 1 1 calc R U . . .
C44F C 0.9476(2) 0.49554(19) 0.54237(13) 0.067(2) Uani 1 1 d G U . . .
H44F H 0.9483 0.4763 0.5235 0.081 Uiso 1 1 calc R U . . .
C45F C 0.92123(16) 0.49106(15) 0.56804(14) 0.0517(19) Uani 1 1 d G U . . .
C46F C 0.9774(3) 0.5907(3) 0.5966(2) 0.0489(18) Uani 1 1 d . U . . .
H46K H 1.0059 0.5956 0.5913 0.059 Uiso 1 1 calc R U . . .
H46L H 0.9786 0.5860 0.6213 0.059 Uiso 1 1 calc R U . . .
C51F C 0.95216(13) 0.75558(9) 0.60194(10) 0.0448(17) Uani 1 1 d G U . . .
C52F C 0.98573(14) 0.75949(12) 0.62660(10) 0.0519(19) Uani 1 1 d G U . . .
H52F H 0.9936 0.7881 0.6357 0.062 Uiso 1 1 calc R U . . .
C53F C 1.00783(12) 0.72150(15) 0.63796(10) 0.053(2) Uani 1 1 d G U . . .
H53F H 1.0308 0.7242 0.6548 0.064 Uiso 1 1 calc R U . . .
C54F C 0.99638(11) 0.67961(13) 0.62467(10) 0.0531(19) Uani 1 1 d G U . . .
H54F H 1.0115 0.6537 0.6324 0.064 Uiso 1 1 calc R U . . .
C55F C 0.96281(9) 0.67571(9) 0.60001(8) 0.0419(16) Uani 1 1 d G U . . .
C56F C 0.94070(9) 0.71369(9) 0.58864(7) 0.0442(17) Uani 1 1 d G U . . .
C61F C 0.90714(11) 0.70979(12) 0.56398(10) 0.0491(19) Uani 1 1 d G U . . .
H61F H 0.8920 0.7358 0.5562 0.059 Uiso 1 1 calc R U . . .
C62F C 0.89568(12) 0.66790(14) 0.55069(10) 0.0488(19) Uani 1 1 d G U . . .
H62F H 0.8727 0.6652 0.5338 0.059 Uiso 1 1 calc R U . . .
C63F C 0.91779(13) 0.62992(11) 0.56205(10) 0.0457(18) Uani 1 1 d G U . . .
H63F H 0.9100 0.6013 0.5530 0.055 Uiso 1 1 calc R U . . .
C64F C 0.95135(13) 0.63382(9) 0.58671(10) 0.0452(17) Uani 1 1 d G U . . .
B11S B 0.7852(3) 1.0485(3) 0.2891(2) 0.118(6) Uiso 1 1 d D . . . .
F11S F 0.7863(3) 1.0036(3) 0.2786(2) 0.158(3) Uiso 1 1 d D . . . .
F12S F 0.7878(4) 1.0499(4) 0.3249(2) 0.243(6) Uiso 1 1 d D . . . .
F13S F 0.7483(2) 1.0686(2) 0.27536(18) 0.119(2) Uiso 1 1 d D . . . .
F14S F 0.8193(3) 1.0717(4) 0.2785(3) 0.228(6) Uiso 1 1 d D . . . .
B21S B 1.17355(19) 1.0515(2) 0.56724(15) 0.050(2) Uiso 1 1 d D . . . .
F21S F 1.19270(16) 1.00996(16) 0.57090(13) 0.0787(16) Uiso 1 1 d D . . . .
F22S F 1.14761(14) 1.05740(15) 0.59207(11) 0.0629(13) Uiso 1 1 d D . . . .
F23S F 1.15049(16) 1.05288(17) 0.53576(12) 0.0775(16) Uiso 1 1 d D . . . .
F24S F 1.20317(14) 1.08506(15) 0.56996(11) 0.0624(13) Uiso 1 1 d D . . . .
B31S B 0.6439(2) 0.7223(3) 0.33473(19) 0.080(4) Uiso 1 1 d D . . . .
F31S F 0.6390(2) 0.6852(2) 0.35345(18) 0.125(3) Uiso 1 1 d D . . . .
F32S F 0.6056(3) 0.7382(3) 0.3228(2) 0.167(4) Uiso 1 1 d D . . . .
F33S F 0.6657(3) 0.7551(3) 0.3525(2) 0.161(4) Uiso 1 1 d D . . . .
F34S F 0.6644(2) 0.7110(3) 0.3077(2) 0.146(3) Uiso 1 1 d D . . . .
B41S B 0.50941(19) 0.4368(2) 0.34749(15) 0.048(2) Uiso 1 1 d D . . . .
F41S F 0.53949(18) 0.41254(19) 0.36663(14) 0.097(2) Uiso 1 1 d D . . . .
F42S F 0.47584(15) 0.44130(16) 0.36526(12) 0.0709(14) Uiso 1 1 d D . . . .
F43S F 0.49764(15) 0.41440(15) 0.31762(11) 0.0664(14) Uiso 1 1 d D . . . .
F44S F 0.52370(16) 0.47873(16) 0.34110(13) 0.0786(16) Uiso 1 1 d D . . . .
B51S B 0.8818(3) 0.3101(3) 0.4992(2) 0.122(6) Uiso 1 1 d D . . . .
F51S F 0.8895(3) 0.3546(3) 0.4905(2) 0.160(4) Uiso 1 1 d D . . . .
F52S F 0.9120(3) 0.2961(3) 0.5247(2) 0.152(3) Uiso 1 1 d D . . . .
F53S F 0.8828(3) 0.2825(3) 0.4709(2) 0.169(4) Uiso 1 1 d D . . . .
F54S F 0.8429(3) 0.3069(3) 0.5105(2) 0.188(4) Uiso 1 1 d D . . . .
F61S F 0.9709(4) 0.4005(4) 0.4879(3) 0.114(5) Uiso 0.5 1 d D . P A -2
B61S B 0.9329(3) 0.4074(3) 0.4701(3) 0.031(3) Uiso 0.5 1 d D . P A -2
F64S F 0.9327(5) 0.3948(5) 0.4370(4) 0.157(7) Uiso 0.5 1 d D . P A -2
F62S F 0.9230(5) 0.4522(5) 0.4713(4) 0.186(8) Uiso 0.5 1 d D . P A -2
F63S F 0.9044(5) 0.3826(6) 0.4846(4) 0.199(10) Uiso 0.5 1 d D . P A -2
B71S B 1.2118(3) 0.7706(4) 0.6883(3) 0.33(2) Uiso 1 1 d D U . . .
F71S F 1.1950(4) 0.7319(4) 0.6693(3) 0.236(6) Uiso 1 1 d D U . . .
F72S F 1.1860(4) 0.8095(4) 0.6795(4) 0.295(8) Uiso 1 1 d D U . . .
F73S F 1.2130(4) 0.7623(4) 0.7243(3) 0.224(5) Uiso 1 1 d D U . . .
F74S F 1.2529(4) 0.7789(4) 0.6799(3) 0.236(6) Uiso 1 1 d D U . . .
P11G P 0.6881(3) 0.7163(3) 0.4962(2) 0.136(3) Uiso 0.5 1 d D U P B -1
O11G O 0.6460(2) 0.7063(3) 0.4829(2) 0.031(2) Uiso 0.5 1 d D U P B -1
O21G O 0.6897(6) 0.7547(6) 0.5256(4) 0.303(17) Uiso 0.5 1 d D U P B -1
C21G C 0.6634(9) 0.7923(5) 0.5318(8) 0.159(13) Uiso 0.5 1 d D U P B -1
H21G H 0.6416 0.7857 0.5126 0.191 Uiso 0.5 1 calc R U P B -1
C22G C 0.6671(5) 0.8416(4) 0.5241(4) 0.039(3) Uiso 0.5 1 d D U P B -1
H22A H 0.6438 0.8578 0.5317 0.059 Uiso 0.5 1 calc R U P B -1
H22B H 0.6929 0.8532 0.5360 0.059 Uiso 0.5 1 calc R U P B -1
H22C H 0.6671 0.8457 0.4997 0.059 Uiso 0.5 1 calc R U P B -1
C23G C 0.6347(7) 0.7989(9) 0.5575(6) 0.113(9) Uiso 0.5 1 d D U P B -1
H23G H 0.6217 0.8285 0.5544 0.170 Uiso 0.5 1 calc R U P B -1
H23H H 0.6134 0.7756 0.5550 0.170 Uiso 0.5 1 calc R U P B -1
H23I H 0.6499 0.7970 0.5801 0.170 Uiso 0.5 1 calc R U P B -1
O31G O 0.7129(5) 0.7435(6) 0.4702(4) 0.142(7) Uiso 0.5 1 d D U P B -1
C31G C 0.7087(10) 0.7413(7) 0.4340(5) 0.158(12) Uiso 0.5 1 d D U P B -1
H31G H 0.6801 0.7435 0.4222 0.189 Uiso 0.5 1 calc R U P B -1
C32G C 0.7375(9) 0.7786(9) 0.4277(7) 0.127(10) Uiso 0.5 1 d D U P B -1
H32A H 0.7384 0.7819 0.4034 0.190 Uiso 0.5 1 calc R U P B -1
H32B H 0.7279 0.8067 0.4369 0.190 Uiso 0.5 1 calc R U P B -1
H32C H 0.7651 0.7716 0.4388 0.190 Uiso 0.5 1 calc R U P B -1
C33G C 0.7309(10) 0.6984(9) 0.4301(7) 0.141(11) Uiso 0.5 1 d D U P B -1
H33G H 0.7308 0.6917 0.4060 0.212 Uiso 0.5 1 calc R U P B -1
H33H H 0.7593 0.7011 0.4408 0.212 Uiso 0.5 1 calc R U P B -1
H33I H 0.7171 0.6741 0.4410 0.212 Uiso 0.5 1 calc R U P B -1
C11G C 0.7195(6) 0.6691(6) 0.5132(7) 0.36(4) Uiso 0.5 1 d D U P B -1
H11A H 0.7473 0.6798 0.5214 0.547 Uiso 0.5 1 calc R U P B -1
H11B H 0.7070 0.6555 0.5319 0.547 Uiso 0.5 1 calc R U P B -1
H11C H 0.7213 0.6467 0.4954 0.547 Uiso 0.5 1 calc R U P B -1


_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
Co01 N21A 2.119(4) . ?
Co01 N11C 2.121(3) . ?
Co01 N11B 2.132(3) . ?
Co01 N21B 2.149(4) . ?
Co01 N21C 2.174(3) . ?
Co01 N11A 2.200(3) . ?
Co02 N41E 2.124(3) . ?
Co02 N41B 2.130(3) 7_666 ?
Co02 N31B 2.140(4) 7_666 ?
Co02 N11F 2.163(3) 7_666 ?
Co02 N21F 2.179(3) 7_666 ?
Co02 N31E 2.183(4) . ?
Co03 N41F 2.123(4) . ?
Co03 N31D 2.126(4) . ?
Co03 N31F 2.139(4) . ?
Co03 N41C 2.139(4) 7_666 ?
Co03 N41D 2.145(3) . ?
Co03 N31C 2.191(4) 7_666 ?
Co04 N21E 2.114(4) . ?
Co04 N21D 2.120(5) . ?
Co04 N11E 2.142(4) . ?
Co04 N31A 2.146(4) . ?
Co04 N11D 2.180(7) . ?
Co04 N41A 2.187(4) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C25A 1.364(6) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A N22A 1.4200 . ?
N21A C25A 1.4200 . ?
N22A C23A 1.4200 . ?
N22A C26A 1.426(9) . ?
C23A C24A 1.4200 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C26A C51A 1.512(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C45A 1.315(5) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C46A 1.401(9) . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C46A C64A 1.529(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C64A 1.3900 . ?
C56A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C25B 1.343(5) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
N21B N22B 1.4200 . ?
N21B C25B 1.4200 . ?
N22B C26B 1.377(8) . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C26B C51B 1.545(8) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
N31B Co02 2.140(4) 7_666 ?
C32B C45B 1.358(6) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N41B Co02 2.130(3) 7_666 ?
N42B C46B 1.378(8) . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C46B C64B 1.517(7) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C64B 1.3900 . ?
C56B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C25C 1.345(5) . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
N21C C25C 1.4200 . ?
N21C N22C 1.4200 . ?
N22C C26C 1.383(8) . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C26C C51C 1.520(8) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
N31C Co03 2.191(4) 7_666 ?
C32C C45C 1.340(6) . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
N41C C45C 1.4200 . ?
N41C N42C 1.4200 . ?
N41C Co03 2.139(4) 7_666 ?
N42C C46C 1.394(8) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C43C H43C 0.9500 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C46C C64C 1.523(8) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C52C C53C 1.3900 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.3900 . ?
C53C H53C 0.9500 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C C56C 1.3900 . ?
C55C C64C 1.3900 . ?
C56C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
N11D C12D 1.301(11) . ?
N11D C16D 1.385(11) . ?
C12D C25D 1.395(11) . ?
C12D C13D 1.413(13) . ?
C13D C14D 1.343(14) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.387(15) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.370(12) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
N21D N22D 1.4200 . ?
N21D C25D 1.4200 . ?
N22D C26D 1.410(10) . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C26D C51D 1.522(10) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C45D 1.349(5) . ?
C32D C33D 1.3900 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
N41D C45D 1.4200 . ?
N41D N42D 1.4200 . ?
N42D C46D 1.392(8) . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C43D H43D 0.9500 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C46D C64D 1.546(9) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.3900 . ?
C53D H53D 0.9500 . ?
C54D C55D 1.3900 . ?
C54D H54D 0.9500 . ?
C55D C56D 1.3900 . ?
C55D C64D 1.3900 . ?
C56D C61D 1.3900 . ?
C61D C62D 1.3900 . ?
C61D H61D 0.9500 . ?
C62D C63D 1.3900 . ?
C62D H62D 0.9500 . ?
C63D C64D 1.3900 . ?
C63D H63D 0.9500 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C25E 1.355(6) . ?
C12E C13E 1.3900 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
N21E C25E 1.4200 . ?
N21E N22E 1.4200 . ?
N22E C26E 1.399(10) . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C23E H23E 0.9500 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C26E C51E 1.526(9) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C45E 1.345(5) . ?
C32E C33E 1.3900 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E H36E 0.9500 . ?
N41E C45E 1.4200 . ?
N41E N42E 1.4200 . ?
N42E C46E 1.365(8) . ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C43E H43E 0.9500 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C46E C64E 1.561(7) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.3900 . ?
C51E C56E 1.3900 . ?
C52E C53E 1.3900 . ?
C52E H52E 0.9500 . ?
C53E C54E 1.3900 . ?
C53E H53E 0.9500 . ?
C54E C55E 1.3900 . ?
C54E H54E 0.9500 . ?
C55E C56E 1.3900 . ?
C55E C64E 1.3900 . ?
C56E C61E 1.3900 . ?
C61E C62E 1.3900 . ?
C61E H61E 0.9500 . ?
C62E C63E 1.3900 . ?
C62E H62E 0.9500 . ?
C63E C64E 1.3900 . ?
C63E H63E 0.9500 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
N11F Co02 2.164(3) 7_666 ?
C12F C25F 1.345(4) . ?
C12F C13F 1.3900 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
N21F N22F 1.4200 . ?
N21F C25F 1.4200 . ?
N21F Co02 2.178(3) 7_666 ?
N22F C26F 1.415(8) . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C23F H23F 0.9500 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C26F C51F 1.503(8) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C45F 1.360(6) . ?
C32F C33F 1.3900 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F H36F 0.9500 . ?
N41F N42F 1.4200 . ?
N41F C45F 1.4200 . ?
N42F C46F 1.362(9) . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C43F H43F 0.9500 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C46F C64F 1.566(8) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.3900 . ?
C51F C56F 1.3900 . ?
C52F C53F 1.3900 . ?
C52F H52F 0.9500 . ?
C53F C54F 1.3900 . ?
C53F H53F 0.9500 . ?
C54F C55F 1.3900 . ?
C54F H54F 0.9500 . ?
C55F C56F 1.3900 . ?
C55F C64F 1.3900 . ?
C56F C61F 1.3900 . ?
C61F C62F 1.3900 . ?
C61F H61F 0.9500 . ?
C62F C63F 1.3900 . ?
C62F H62F 0.9500 . ?
C63F C64F 1.3900 . ?
C63F H63F 0.9500 . ?
B11S F13S 1.402(8) . ?
B11S F11S 1.403(8) . ?
B11S F12S 1.419(8) . ?
B11S F14S 1.419(8) . ?
B21S F21S 1.387(6) . ?
B21S F23S 1.387(6) . ?
B21S F24S 1.388(6) . ?
B21S F22S 1.388(6) . ?
B31S F31S 1.354(7) . ?
B31S F33S 1.359(8) . ?
B31S F32S 1.371(8) . ?
B31S F34S 1.376(7) . ?
B41S F44S 1.368(6) . ?
B41S F41S 1.377(6) . ?
B41S F43S 1.380(6) . ?
B41S F42S 1.381(6) . ?
B51S F52S 1.395(8) . ?
B51S F53S 1.401(8) . ?
B51S F51S 1.402(8) . ?
B51S F54S 1.404(8) . ?
F51S F63S 1.009(17) . ?
F61S B61S 1.371(11) . ?
B61S F63S 1.371(12) . ?
B61S F64S 1.371(12) . ?
B61S F62S 1.374(12) . ?
B71S F74S 1.446(10) . ?
B71S F73S 1.449(10) . ?
B71S F72S 1.450(10) . ?
B71S F71S 1.453(10) . ?
P11G O11G 1.447(6) . ?
P11G O31G 1.607(8) . ?
P11G O21G 1.635(9) . ?
P11G C11G 1.826(10) . ?
O21G C21G 1.453(10) . ?
C21G C23G 1.482(10) . ?
C21G C22G 1.508(10) . ?
C21G H21G 1.0000 . ?
C22G H22A 0.9800 . ?
C22G H22B 0.9800 . ?
C22G H22C 0.9800 . ?
C23G H23G 0.9800 . ?
C23G H23H 0.9800 . ?
C23G H23I 0.9800 . ?
O31G C31G 1.434(10) . ?
C31G C33G 1.488(10) . ?
C31G C32G 1.498(10) . ?
C31G H31G 1.0000 . ?
C32G H32A 0.9800 . ?
C32G H32B 0.9800 . ?
C32G H32C 0.9800 . ?
C33G H33G 0.9800 . ?
C33G H33H 0.9800 . ?
C33G H33I 0.9800 . ?
C11G H11A 0.9800 . ?
C11G H11B 0.9800 . ?
C11G H11C 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
N21A Co01 N11C 91.50(19) . . ?
N21A Co01 N11B 94.06(19) . . ?
N11C Co01 N11B 172.33(18) . . ?
N21A Co01 N21B 161.04(18) . . ?
N11C Co01 N21B 99.61(18) . . ?
N11B Co01 N21B 76.51(18) . . ?
N21A Co01 N21C 101.98(18) . . ?
N11C Co01 N21C 77.66(16) . . ?
N11B Co01 N21C 95.99(17) . . ?
N21B Co01 N21C 95.41(18) . . ?
N21A Co01 N11A 76.51(18) . . ?
N11C Co01 N11A 95.29(18) . . ?
N11B Co01 N11A 91.16(18) . . ?
N21B Co01 N11A 87.13(18) . . ?
N21C Co01 N11A 172.80(18) . . ?
N41E Co02 N41B 100.53(18) . 7_666 ?
N41E Co02 N31B 167.2(2) . 7_666 ?
N41B Co02 N31B 77.00(19) 7_666 7_666 ?
N41E Co02 N11F 91.04(17) . 7_666 ?
N41B Co02 N11F 168.32(18) 7_666 7_666 ?
N31B Co02 N11F 92.04(19) 7_666 7_666 ?
N41E Co02 N21F 103.67(17) . 7_666 ?
N41B Co02 N21F 99.57(18) 7_666 7_666 ?
N31B Co02 N21F 89.2(2) 7_666 7_666 ?
N11F Co02 N21F 75.93(15) 7_666 7_666 ?
N41E Co02 N31E 75.51(17) . . ?
N41B Co02 N31E 89.48(19) 7_666 . ?
N31B Co02 N31E 91.8(2) 7_666 . ?
N11F Co02 N31E 94.96(17) 7_666 . ?
N21F Co02 N31E 170.88(17) 7_666 . ?
N41F Co03 N31D 100.76(19) . . ?
N41F Co03 N31F 77.47(18) . . ?
N31D Co03 N31F 175.12(19) . . ?
N41F Co03 N41C 159.72(19) . 7_666 ?
N31D Co03 N41C 92.2(2) . 7_666 ?
N31F Co03 N41C 90.79(19) . 7_666 ?
N41F Co03 N41D 96.22(19) . . ?
N31D Co03 N41D 76.85(18) . . ?
N31F Co03 N41D 98.75(18) . . ?
N41C Co03 N41D 101.93(18) 7_666 . ?
N41F Co03 N31C 86.9(2) . 7_666 ?
N31D Co03 N31C 95.5(2) . 7_666 ?
N31F Co03 N31C 88.9(2) . 7_666 ?
N41C Co03 N31C 76.25(19) 7_666 7_666 ?
N41D Co03 N31C 172.2(2) . 7_666 ?
N21E Co04 N21D 159.0(2) . . ?
N21E Co04 N11E 77.28(19) . . ?
N21D Co04 N11E 90.3(2) . . ?
N21E Co04 N31A 102.8(2) . . ?
N21D Co04 N31A 91.9(2) . . ?
N11E Co04 N31A 171.84(19) . . ?
N21E Co04 N11D 88.3(2) . . ?
N21D Co04 N11D 75.6(3) . . ?
N11E Co04 N11D 94.3(2) . . ?
N31A Co04 N11D 93.9(2) . . ?
N21E Co04 N41A 95.1(2) . . ?
N21D Co04 N41A 103.0(2) . . ?
N11E Co04 N41A 95.35(17) . . ?
N31A Co04 N41A 76.50(17) . . ?
N11D Co04 N41A 170.3(2) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Co01 114.0(2) . . ?
C16A N11A Co01 125.9(2) . . ?
C25A C12A N11A 116.2(4) . . ?
C25A C12A C13A 123.8(4) . . ?
N11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
N11A C16A H16A 120.0 . . ?
N22A N21A C25A 108.0 . . ?
N22A N21A Co01 138.0(3) . . ?
C25A N21A Co01 113.9(3) . . ?
N21A N22A C23A 108.0 . . ?
N21A N22A C26A 122.0(5) . . ?
C23A N22A C26A 129.3(5) . . ?
C24A C23A N22A 108.0 . . ?
C24A C23A H23A 126.0 . . ?
N22A C23A H23A 126.0 . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A H24A 126.0 . . ?
C25A C24A H24A 126.0 . . ?
C12A C25A C24A 132.4(4) . . ?
C12A C25A N21A 119.4(4) . . ?
C24A C25A N21A 108.0 . . ?
N22A C26A C51A 114.1(6) . . ?
N22A C26A H26A 108.7 . . ?
C51A C26A H26A 108.7 . . ?
N22A C26A H26B 108.7 . . ?
C51A C26A H26B 108.7 . . ?
H26A C26A H26B 107.6 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Co04 114.4(2) . . ?
C36A N31A Co04 125.4(3) . . ?
C45A C32A N31A 117.8(4) . . ?
C45A C32A C33A 121.9(4) . . ?
N31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N31A C36A H36A 120.0 . . ?
C45A N41A N42A 108.0 . . ?
C45A N41A Co04 110.6(3) . . ?
N42A N41A Co04 141.3(3) . . ?
C46A N42A C43A 126.9(5) . . ?
C46A N42A N41A 125.1(5) . . ?
C43A N42A N41A 108.0 . . ?
C44A C43A N42A 108.0 . . ?
C44A C43A H43A 126.0 . . ?
N42A C43A H43A 126.0 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
C32A C45A N41A 120.4(4) . . ?
C32A C45A C44A 131.6(4) . . ?
N41A C45A C44A 108.0 . . ?
N42A C46A C64A 113.7(7) . . ?
N42A C46A H46A 108.8 . . ?
C64A C46A H46A 108.8 . . ?
N42A C46A H46B 108.8 . . ?
C64A C46A H46B 108.8 . . ?
H46A C46A H46B 107.7 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C26A 119.4(4) . . ?
C56A C51A C26A 120.6(4) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C64A 120.0 . . ?
C54A C55A C64A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C61A C56A C51A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C62A C61A C56A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C55A 120.0 . . ?
C63A C64A C46A 119.0(4) . . ?
C55A C64A C46A 121.0(4) . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Co01 115.5(3) . . ?
C16B N11B Co01 124.0(3) . . ?
C25B C12B C13B 123.9(4) . . ?
C25B C12B N11B 116.1(4) . . ?
C13B C12B N11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N11B C16B H16B 120.0 . . ?
N22B N21B C25B 108.0 . . ?
N22B N21B Co01 138.5(3) . . ?
C25B N21B Co01 112.3(3) . . ?
C26B N22B N21B 122.7(5) . . ?
C26B N22B C23B 129.3(5) . . ?
N21B N22B C23B 108.0 . . ?
C24B C23B N22B 108.0 . . ?
C24B C23B H23B 126.0 . . ?
N22B C23B H23B 126.0 . . ?
C23B C24B C25B 108.0 . . ?
C23B C24B H24B 126.0 . . ?
C25B C24B H24B 126.0 . . ?
C12B C25B N21B 119.1(4) . . ?
C12B C25B C24B 132.8(4) . . ?
N21B C25B C24B 108.0 . . ?
N22B C26B C51B 113.3(5) . . ?
N22B C26B H26C 108.9 . . ?
C51B C26B H26C 108.9 . . ?
N22B C26B H26D 108.9 . . ?
C51B C26B H26D 108.9 . . ?
H26C C26B H26D 107.7 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Co02 114.5(3) . 7_666 ?
C36B N31B Co02 125.4(3) . 7_666 ?
C45B C32B N31B 116.5(4) . . ?
C45B C32B C33B 123.4(4) . . ?
N31B C32B C33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
N31B C36B H36B 120.0 . . ?
N42B N41B C45B 108.0 . . ?
N42B N41B Co02 138.7(3) . 7_666 ?
C45B N41B Co02 112.6(3) . 7_666 ?
C46B N42B N41B 123.2(4) . . ?
C46B N42B C43B 128.7(4) . . ?
N41B N42B C43B 108.0 . . ?
C44B C43B N42B 108.0 . . ?
C44B C43B H43B 126.0 . . ?
N42B C43B H43B 126.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H44B 126.0 . . ?
C45B C44B H44B 126.0 . . ?
C32B C45B N41B 118.5(4) . . ?
C32B C45B C44B 133.5(4) . . ?
N41B C45B C44B 108.0 . . ?
N42B C46B C64B 115.5(6) . . ?
N42B C46B H46C 108.4 . . ?
C64B C46B H46C 108.4 . . ?
N42B C46B H46D 108.4 . . ?
C64B C46B H46D 108.4 . . ?
H46C C46B H46D 107.5 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C26B 119.0(3) . . ?
C56B C51B C26B 120.9(3) . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B C64B 120.0 . . ?
C56B C55B C64B 120.0 . . ?
C61B C56B C55B 120.0 . . ?
C61B C56B C51B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C56B C61B C62B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B C55B 120.0 . . ?
C63B C64B C46B 119.5(3) . . ?
C55B C64B C46B 120.4(3) . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Co01 114.3(2) . . ?
C16C N11C Co01 125.6(2) . . ?
C25C C12C C13C 122.4(4) . . ?
C25C C12C N11C 117.5(4) . . ?
C13C C12C N11C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
N11C C16C H16C 120.0 . . ?
C25C N21C N22C 108.0 . . ?
C25C N21C Co01 110.4(2) . . ?
N22C N21C Co01 141.6(2) . . ?
C26C N22C C23C 126.9(4) . . ?
C26C N22C N21C 124.3(4) . . ?
C23C N22C N21C 108.0 . . ?
N22C C23C C24C 108.0 . . ?
N22C C23C H23C 126.0 . . ?
C24C C23C H23C 126.0 . . ?
C23C C24C C25C 108.0 . . ?
C23C C24C H24C 126.0 . . ?
C25C C24C H24C 126.0 . . ?
C12C C25C N21C 119.7(4) . . ?
C12C C25C C24C 132.2(4) . . ?
N21C C25C C24C 108.0 . . ?
N22C C26C C51C 114.9(6) . . ?
N22C C26C H26E 108.6 . . ?
C51C C26C H26E 108.6 . . ?
N22C C26C H26F 108.6 . . ?
C51C C26C H26F 108.6 . . ?
H26E C26C H26F 107.5 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Co03 113.4(3) . 7_666 ?
C36C N31C Co03 126.2(3) . 7_666 ?
C45C C32C C33C 122.1(4) . . ?
C45C C32C N31C 117.8(4) . . ?
C33C C32C N31C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
N31C C36C H36C 120.0 . . ?
C45C N41C N42C 108.0 . . ?
C45C N41C Co03 113.4(3) . 7_666 ?
N42C N41C Co03 137.5(3) . 7_666 ?
C46C N42C N41C 122.2(5) . . ?
C46C N42C C43C 129.8(5) . . ?
N41C N42C C43C 108.0 . . ?
C44C C43C N42C 108.0 . . ?
C44C C43C H43C 126.0 . . ?
N42C C43C H43C 126.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H44C 126.0 . . ?
C45C C44C H44C 126.0 . . ?
C32C C45C N41C 118.9(4) . . ?
C32C C45C C44C 133.0(4) . . ?
N41C C45C C44C 108.0 . . ?
N42C C46C C64C 116.0(6) . . ?
N42C C46C H46E 108.3 . . ?
C64C C46C H46E 108.3 . . ?
N42C C46C H46F 108.3 . . ?
C64C C46C H46F 108.3 . . ?
H46E C46C H46F 107.4 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C C26C 117.8(3) . . ?
C56C C51C C26C 122.2(3) . . ?
C53C C52C C51C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C51C C52C H52C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C C64C 120.0 . . ?
C54C C55C C64C 120.0 . . ?
C55C C56C C61C 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C61C C56C C51C 120.0 . . ?
C62C C61C C56C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C56C C61C H61C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C55C 120.0 . . ?
C63C C64C C46C 120.5(3) . . ?
C55C C64C C46C 119.4(4) . . ?
C12D N11D C16D 118.2(8) . . ?
C12D N11D Co04 116.3(6) . . ?
C16D N11D Co04 125.4(6) . . ?
N11D C12D C25D 116.8(7) . . ?
N11D C12D C13D 122.7(10) . . ?
C25D C12D C13D 120.4(9) . . ?
C14D C13D C12D 118.8(11) . . ?
C14D C13D H13D 120.6 . . ?
C12D C13D H13D 120.6 . . ?
C13D C14D C15D 119.8(9) . . ?
C13D C14D H14D 120.1 . . ?
C15D C14D H14D 120.1 . . ?
C16D C15D C14D 119.1(10) . . ?
C16D C15D H15D 120.4 . . ?
C14D C15D H15D 120.4 . . ?
C15D C16D N11D 121.3(9) . . ?
C15D C16D H16D 119.4 . . ?
N11D C16D H16D 119.4 . . ?
N22D N21D C25D 108.0 . . ?
N22D N21D Co04 137.4(3) . . ?
C25D N21D Co04 113.5(3) . . ?
C26D N22D N21D 121.0(6) . . ?
C26D N22D C23D 130.1(6) . . ?
N21D N22D C23D 108.0 . . ?
N22D C23D C24D 108.0 . . ?
N22D C23D H23D 126.0 . . ?
C24D C23D H23D 126.0 . . ?
C25D C24D C23D 108.0 . . ?
C25D C24D H24D 126.0 . . ?
C23D C24D H24D 126.0 . . ?
C12D C25D C24D 134.9(6) . . ?
C12D C25D N21D 117.1(6) . . ?
C24D C25D N21D 108.0 . . ?
N22D C26D C51D 113.6(7) . . ?
N22D C26D H26G 108.9 . . ?
C51D C26D H26G 108.9 . . ?
N22D C26D H26H 108.9 . . ?
C51D C26D H26H 108.9 . . ?
H26G C26D H26H 107.7 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Co03 115.3(3) . . ?
C36D N31D Co03 124.6(3) . . ?
C45D C32D N31D 116.1(4) . . ?
C45D C32D C33D 123.9(4) . . ?
N31D C32D C33D 120.0 . . ?
C34D C33D C32D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C33D C34D C35D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C35D C36D N31D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
N31D C36D H36D 120.0 . . ?
C45D N41D N42D 108.0 . . ?
C45D N41D Co03 111.9(3) . . ?
N42D N41D Co03 140.1(3) . . ?
C46D N42D C43D 128.6(5) . . ?
C46D N42D N41D 123.0(5) . . ?
C43D N42D N41D 108.0 . . ?
N42D C43D C44D 108.0 . . ?
N42D C43D H43D 126.0 . . ?
C44D C43D H43D 126.0 . . ?
C45D C44D C43D 108.0 . . ?
C45D C44D H44D 126.0 . . ?
C43D C44D H44D 126.0 . . ?
C32D C45D N41D 119.3(4) . . ?
C32D C45D C44D 132.5(4) . . ?
N41D C45D C44D 108.0 . . ?
N42D C46D C64D 114.8(6) . . ?
N42D C46D H46G 108.6 . . ?
C64D C46D H46G 108.6 . . ?
N42D C46D H46H 108.6 . . ?
C64D C46D H46H 108.6 . . ?
H46G C46D H46H 107.5 . . ?
C52D C51D C56D 120.0 . . ?
C52D C51D C26D 120.8(4) . . ?
C56D C51D C26D 119.1(4) . . ?
C51D C52D C53D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C52D C53D C54D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C54D C55D C56D 120.0 . . ?
C54D C55D C64D 120.0 . . ?
C56D C55D C64D 120.0 . . ?
C61D C56D C55D 120.0 . . ?
C61D C56D C51D 120.0 . . ?
C55D C56D C51D 120.0 . . ?
C56D C61D C62D 120.0 . . ?
C56D C61D H61D 120.0 . . ?
C62D C61D H61D 120.0 . . ?
C61D C62D C63D 120.0 . . ?
C61D C62D H62D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C64D C63D C62D 120.0 . . ?
C64D C63D H63D 120.0 . . ?
C62D C63D H63D 120.0 . . ?
C63D C64D C55D 120.0 . . ?
C63D C64D C46D 117.9(3) . . ?
C55D C64D C46D 121.6(3) . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Co04 114.4(3) . . ?
C16E N11E Co04 125.2(3) . . ?
C25E C12E N11E 115.8(4) . . ?
C25E C12E C13E 124.1(4) . . ?
N11E C12E C13E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C16E C15E C14E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C15E C16E N11E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
N11E C16E H16E 120.0 . . ?
C25E N21E N22E 108.0 . . ?
C25E N21E Co04 112.7(3) . . ?
N22E N21E Co04 138.5(3) . . ?
C26E N22E C23E 130.0(6) . . ?
C26E N22E N21E 121.9(6) . . ?
C23E N22E N21E 108.0 . . ?
N22E C23E C24E 108.0 . . ?
N22E C23E H23E 126.0 . . ?
C24E C23E H23E 126.0 . . ?
C25E C24E C23E 108.0 . . ?
C25E C24E H24E 126.0 . . ?
C23E C24E H24E 126.0 . . ?
C12E C25E N21E 119.1(4) . . ?
C12E C25E C24E 132.7(4) . . ?
N21E C25E C24E 108.0 . . ?
N22E C26E C51E 114.2(7) . . ?
N22E C26E H26I 108.7 . . ?
C51E C26E H26I 108.7 . . ?
N22E C26E H26J 108.7 . . ?
C51E C26E H26J 108.7 . . ?
H26I C26E H26J 107.6 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Co02 114.8(2) . . ?
C36E N31E Co02 124.9(2) . . ?
C45E C32E C33E 123.6(4) . . ?
C45E C32E N31E 116.0(4) . . ?
C33E C32E N31E 120.0 . . ?
C32E C33E C34E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C36E C35E C34E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C35E C36E N31E 120.0 . . ?
C35E C36E H36E 120.0 . . ?
N31E C36E H36E 120.0 . . ?
C45E N41E N42E 108.0 . . ?
C45E N41E Co02 114.0(2) . . ?
N42E N41E Co02 137.4(2) . . ?
C46E N42E N41E 122.3(4) . . ?
C46E N42E C43E 129.7(4) . . ?
N41E N42E C43E 108.0 . . ?
C44E C43E N42E 108.0 . . ?
C44E C43E H43E 126.0 . . ?
N42E C43E H43E 126.0 . . ?
C43E C44E C45E 108.0 . . ?
C43E C44E H44E 126.0 . . ?
C45E C44E H44E 126.0 . . ?
C32E C45E N41E 118.6(4) . . ?
C32E C45E C44E 133.2(4) . . ?
N41E C45E C44E 108.0 . . ?
N42E C46E C64E 113.5(5) . . ?
N42E C46E H46I 108.9 . . ?
C64E C46E H46I 108.9 . . ?
N42E C46E H46J 108.9 . . ?
C64E C46E H46J 108.9 . . ?
H46I C46E H46J 107.7 . . ?
C52E C51E C56E 120.0 . . ?
C52E C51E C26E 117.9(4) . . ?
C56E C51E C26E 122.1(4) . . ?
C51E C52E C53E 120.0 . . ?
C51E C52E H52E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C54E C53E C52E 120.0 . . ?
C54E C53E H53E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C53E C54E C55E 120.0 . . ?
C53E C54E H54E 120.0 . . ?
C55E C54E H54E 120.0 . . ?
C56E C55E C64E 120.0 . . ?
C56E C55E C54E 120.0 . . ?
C64E C55E C54E 120.0 . . ?
C61E C56E C55E 120.0 . . ?
C61E C56E C51E 120.0 . . ?
C55E C56E C51E 120.0 . . ?
C62E C61E C56E 120.0 . . ?
C62E C61E H61E 120.0 . . ?
C56E C61E H61E 120.0 . . ?
C61E C62E C63E 120.0 . . ?
C61E C62E H62E 120.0 . . ?
C63E C62E H62E 120.0 . . ?
C64E C63E C62E 120.0 . . ?
C64E C63E H63E 120.0 . . ?
C62E C63E H63E 120.0 . . ?
C63E C64E C55E 120.0 . . ?
C63E C64E C46E 120.8(3) . . ?
C55E C64E C46E 119.2(3) . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Co02 114.9(2) . 7_666 ?
C16F N11F Co02 124.8(2) . 7_666 ?
C25F C12F C13F 123.2(3) . . ?
C25F C12F N11F 116.8(3) . . ?
C13F C12F N11F 120.0 . . ?
C12F C13F C14F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C16F C15F C14F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C15F C16F N11F 120.0 . . ?
C15F C16F H16F 120.0 . . ?
N11F C16F H16F 120.0 . . ?
N22F N21F C25F 108.0 . . ?
N22F N21F Co02 139.3(2) . 7_666 ?
C25F N21F Co02 111.8(2) . 7_666 ?
C26F N22F N21F 122.7(4) . . ?
C26F N22F C23F 129.3(4) . . ?
N21F N22F C23F 108.0 . . ?
N22F C23F C24F 108.0 . . ?
N22F C23F H23F 126.0 . . ?
C24F C23F H23F 126.0 . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F H24F 126.0 . . ?
C23F C24F H24F 126.0 . . ?
C12F C25F C24F 132.5(4) . . ?
C12F C25F N21F 119.5(4) . . ?
C24F C25F N21F 108.0 . . ?
N22F C26F C51F 114.8(6) . . ?
N22F C26F H26K 108.6 . . ?
C51F C26F H26K 108.6 . . ?
N22F C26F H26L 108.6 . . ?
C51F C26F H26L 108.6 . . ?
H26K C26F H26L 107.5 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Co03 114.1(2) . . ?
C36F N31F Co03 125.9(2) . . ?
C45F C32F C33F 122.8(4) . . ?
C45F C32F N31F 117.2(4) . . ?
C33F C32F N31F 120.0 . . ?
C34F C33F C32F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C35F C34F C33F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C35F C36F N31F 120.0 . . ?
C35F C36F H36F 120.0 . . ?
N31F C36F H36F 120.0 . . ?
N42F N41F C45F 108.0 . . ?
N42F N41F Co03 137.9(3) . . ?
C45F N41F Co03 112.9(3) . . ?
C46F N42F N41F 123.5(5) . . ?
C46F N42F C43F 128.5(5) . . ?
N41F N42F C43F 108.0 . . ?
N42F C43F C44F 108.0 . . ?
N42F C43F H43F 126.0 . . ?
C44F C43F H43F 126.0 . . ?
C45F C44F C43F 108.0 . . ?
C45F C44F H44F 126.0 . . ?
C43F C44F H44F 126.0 . . ?
C32F C45F C44F 133.5(4) . . ?
C32F C45F N41F 118.2(4) . . ?
C44F C45F N41F 108.0 . . ?
N42F C46F C64F 113.3(6) . . ?
N42F C46F H46K 108.9 . . ?
C64F C46F H46K 108.9 . . ?
N42F C46F H46L 108.9 . . ?
C64F C46F H46L 108.9 . . ?
H46K C46F H46L 107.7 . . ?
C52F C51F C56F 120.0 . . ?
C52F C51F C26F 120.9(3) . . ?
C56F C51F C26F 118.8(3) . . ?
C51F C52F C53F 120.0 . . ?
C51F C52F H52F 120.0 . . ?
C53F C52F H52F 120.0 . . ?
C54F C53F C52F 120.0 . . ?
C54F C53F H53F 120.0 . . ?
C52F C53F H53F 120.0 . . ?
C53F C54F C55F 120.0 . . ?
C53F C54F H54F 120.0 . . ?
C55F C54F H54F 120.0 . . ?
C54F C55F C56F 120.0 . . ?
C54F C55F C64F 120.0 . . ?
C56F C55F C64F 120.0 . . ?
C61F C56F C55F 120.0 . . ?
C61F C56F C51F 120.0 . . ?
C55F C56F C51F 120.0 . . ?
C56F C61F C62F 120.0 . . ?
C56F C61F H61F 120.0 . . ?
C62F C61F H61F 120.0 . . ?
C63F C62F C61F 120.0 . . ?
C63F C62F H62F 120.0 . . ?
C61F C62F H62F 120.0 . . ?
C64F C63F C62F 120.0 . . ?
C64F C63F H63F 120.0 . . ?
C62F C63F H63F 120.0 . . ?
C63F C64F C55F 120.0 . . ?
C63F C64F C46F 118.1(4) . . ?
C55F C64F C46F 121.7(4) . . ?
F13S B11S F11S 110.1(6) . . ?
F13S B11S F12S 109.1(6) . . ?
F11S B11S F12S 109.1(6) . . ?
F13S B11S F14S 110.2(6) . . ?
F11S B11S F14S 109.1(6) . . ?
F12S B11S F14S 109.2(6) . . ?
F21S B21S F23S 108.2(5) . . ?
F21S B21S F24S 109.4(5) . . ?
F23S B21S F24S 110.5(5) . . ?
F21S B21S F22S 110.2(5) . . ?
F23S B21S F22S 109.2(5) . . ?
F24S B21S F22S 109.4(5) . . ?
F31S B31S F33S 112.9(6) . . ?
F31S B31S F32S 108.2(6) . . ?
F33S B31S F32S 109.5(6) . . ?
F31S B31S F34S 109.4(6) . . ?
F33S B31S F34S 107.9(6) . . ?
F32S B31S F34S 108.8(6) . . ?
F44S B41S F41S 110.2(5) . . ?
F44S B41S F43S 110.4(5) . . ?
F41S B41S F43S 109.4(5) . . ?
F44S B41S F42S 108.5(5) . . ?
F41S B41S F42S 109.0(5) . . ?
F43S B41S F42S 109.3(5) . . ?
F52S B51S F53S 109.3(6) . . ?
F52S B51S F51S 109.4(6) . . ?
F53S B51S F51S 109.5(6) . . ?
F52S B51S F54S 109.8(6) . . ?
F53S B51S F54S 109.0(6) . . ?
F51S B51S F54S 109.9(6) . . ?
F63S F51S B51S 161.2(14) . . ?
F63S B61S F61S 108.7(6) . . ?
F63S B61S F64S 109.4(6) . . ?
F61S B61S F64S 111.0(6) . . ?
F63S B61S F62S 109.4(6) . . ?
F61S B61S F62S 109.2(6) . . ?
F64S B61S F62S 109.1(6) . . ?
F51S F63S B61S 156.4(19) . . ?
F74S B71S F73S 109.8(6) . . ?
F74S B71S F72S 109.9(6) . . ?
F73S B71S F72S 108.9(6) . . ?
F74S B71S F71S 108.6(6) . . ?
F73S B71S F71S 110.2(6) . . ?
F72S B71S F71S 109.5(6) . . ?
O11G P11G O31G 113.6(7) . . ?
O11G P11G O21G 110.9(7) . . ?
O31G P11G O21G 97.6(6) . . ?
O11G P11G C11G 116.5(6) . . ?
O31G P11G C11G 108.8(6) . . ?
O21G P11G C11G 107.6(6) . . ?
C21G O21G P11G 133.7(18) . . ?
O21G C21G C23G 131.0(13) . . ?
O21G C21G C22G 130.7(13) . . ?
C23G C21G C22G 94.8(16) . . ?
O21G C21G H21G 95.9 . . ?
C23G C21G H21G 95.9 . . ?
C22G C21G H21G 95.9 . . ?
C21G C22G H22A 109.5 . . ?
C21G C22G H22B 109.5 . . ?
H22A C22G H22B 109.5 . . ?
C21G C22G H22C 109.5 . . ?
H22A C22G H22C 109.5 . . ?
H22B C22G H22C 109.5 . . ?
C21G C23G H23G 109.5 . . ?
C21G C23G H23H 109.4 . . ?
H23G C23G H23H 109.5 . . ?
C21G C23G H23I 109.5 . . ?
H23G C23G H23I 109.5 . . ?
H23H C23G H23I 109.5 . . ?
C31G O31G P11G 128.9(13) . . ?
O31G C31G C33G 98.9(16) . . ?
O31G C31G C32G 98.4(15) . . ?
C33G C31G C32G 107(3) . . ?
O31G C31G H31G 116.5 . . ?
C33G C31G H31G 116.5 . . ?
C32G C31G H31G 116.5 . . ?
C31G C32G H32A 109.5 . . ?
C31G C32G H32B 109.5 . . ?
H32A C32G H32B 109.5 . . ?
C31G C32G H32C 109.5 . . ?
H32A C32G H32C 109.5 . . ?
H32B C32G H32C 109.5 . . ?
C31G C33G H33G 109.5 . . ?
C31G C33G H33H 109.5 . . ?
H33G C33G H33H 109.5 . . ?
C31G C33G H33I 109.5 . . ?
H33G C33G H33I 109.5 . . ?
H33H C33G H33I 109.5 . . ?
P11G C11G H11A 109.5 . . ?
P11G C11G H11B 109.5 . . ?
H11A C11G H11B 109.5 . . ?
P11G C11G H11C 109.5 . . ?
H11A C11G H11C 109.5 . . ?
H11B C11G H11C 109.5 . . ?

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
C16A N11A C12A C25A -177.0(5) . . . . ?
Co01 N11A C12A C25A -0.2(5) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Co01 N11A C12A C13A 176.8(3) . . . . ?
C25A C12A C13A C14A 176.8(6) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Co01 N11A C16A C15A -176.4(4) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
Co01 N21A N22A C23A 176.6(5) . . . . ?
C25A N21A N22A C26A 171.1(6) . . . . ?
Co01 N21A N22A C26A -12.3(7) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
C26A N22A C23A C24A -170.3(7) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
N11A C12A C25A C24A 176.0(4) . . . . ?
C13A C12A C25A C24A -0.8(7) . . . . ?
N11A C12A C25A N21A 1.0(6) . . . . ?
C13A C12A C25A N21A -175.8(3) . . . . ?
C23A C24A C25A C12A -175.4(7) . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
N22A N21A C25A C12A 176.1(6) . . . . ?
Co01 N21A C25A C12A -1.4(5) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
Co01 N21A C25A C24A -177.5(4) . . . . ?
N21A N22A C26A C51A -81.5(7) . . . . ?
C23A N22A C26A C51A 87.6(7) . . . . ?
C36A N31A C32A C45A 174.7(6) . . . . ?
Co04 N31A C32A C45A -0.8(5) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Co04 N31A C32A C33A -175.5(4) . . . . ?
C45A C32A C33A C34A -174.5(6) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Co04 N31A C36A C35A 175.0(4) . . . . ?
C45A N41A N42A C46A -177.5(7) . . . . ?
Co04 N41A N42A C46A -1.2(9) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
Co04 N41A N42A C43A 176.2(6) . . . . ?
C46A N42A C43A C44A 177.4(7) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
N31A C32A C45A N41A -2.9(7) . . . . ?
C33A C32A C45A N41A 171.7(4) . . . . ?
N31A C32A C45A C44A -179.8(4) . . . . ?
C33A C32A C45A C44A -5.2(8) . . . . ?
N42A N41A C45A C32A -177.5(6) . . . . ?
Co04 N41A C45A C32A 5.0(6) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
Co04 N41A C45A C44A -177.5(4) . . . . ?
C43A C44A C45A C32A 177.1(7) . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C43A N42A C46A C64A -85.5(7) . . . . ?
N41A N42A C46A C64A 91.5(7) . . . . ?
N22A C26A C51A C52A -3.1(8) . . . . ?
N22A C26A C51A C56A 176.1(4) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A 179.2(5) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C64A 180.0 . . . . ?
C54A C55A C56A C61A 180.0 . . . . ?
C64A C55A C56A C61A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C64A C55A C56A C51A 180.0 . . . . ?
C52A C51A C56A C61A 180.0 . . . . ?
C26A C51A C56A C61A 0.8(5) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C26A C51A C56A C55A -179.2(5) . . . . ?
C55A C56A C61A C62A 0.0 . . . . ?
C51A C56A C61A C62A 180.0 . . . . ?
C56A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C55A 0.0 . . . . ?
C62A C63A C64A C46A 177.0(5) . . . . ?
C56A C55A C64A C63A 0.0 . . . . ?
C54A C55A C64A C63A 180.0 . . . . ?
C56A C55A C64A C46A -177.0(5) . . . . ?
C54A C55A C64A C46A 3.0(5) . . . . ?
N42A C46A C64A C63A -7.3(8) . . . . ?
N42A C46A C64A C55A 169.7(4) . . . . ?
C16B N11B C12B C25B 179.7(5) . . . . ?
Co01 N11B C12B C25B 7.1(4) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Co01 N11B C12B C13B -172.5(3) . . . . ?
C25B C12B C13B C14B -179.6(5) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Co01 N11B C16B C15B 171.8(3) . . . . ?
C25B N21B N22B C26B 179.4(6) . . . . ?
Co01 N21B N22B C26B -15.0(7) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
Co01 N21B N22B C23B 165.6(5) . . . . ?
C26B N22B C23B C24B -179.4(6) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C13B C12B C25B N21B 170.6(3) . . . . ?
N11B C12B C25B N21B -9.0(6) . . . . ?
C13B C12B C25B C24B -14.4(7) . . . . ?
N11B C12B C25B C24B 166.0(4) . . . . ?
N22B N21B C25B C12B 176.1(5) . . . . ?
Co01 N21B C25B C12B 6.4(5) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
Co01 N21B C25B C24B -169.8(3) . . . . ?
C23B C24B C25B C12B -175.4(6) . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
N21B N22B C26B C51B -87.2(6) . . . . ?
C23B N22B C26B C51B 92.1(7) . . . . ?
C36B N31B C32B C45B 178.5(6) . . . . ?
Co02 N31B C32B C45B -5.0(5) 7_666 . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Co02 N31B C32B C33B 176.4(4) 7_666 . . . ?
C45B C32B C33B C34B -178.4(6) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Co02 N31B C36B C35B -176.0(4) 7_666 . . . ?
C45B N41B N42B C46B -176.7(6) . . . . ?
Co02 N41B N42B C46B -7.9(7) 7_666 . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
Co02 N41B N42B C43B 168.9(5) 7_666 . . . ?
C46B N42B C43B C44B 176.5(6) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
N31B C32B C45B N41B -2.3(6) . . . . ?
C33B C32B C45B N41B 176.2(4) . . . . ?
N31B C32B C45B C44B 178.3(4) . . . . ?
C33B C32B C45B C44B -3.2(8) . . . . ?
N42B N41B C45B C32B -179.5(6) . . . . ?
Co02 N41B C45B C32B 8.4(5) 7_666 . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
Co02 N41B C45B C44B -172.1(3) 7_666 . . . ?
C43B C44B C45B C32B 179.4(7) . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
N41B N42B C46B C64B 89.2(6) . . . . ?
C43B N42B C46B C64B -86.8(7) . . . . ?
N22B C26B C51B C52B -2.3(7) . . . . ?
N22B C26B C51B C56B -178.9(4) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B -176.6(4) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C64B 180.0 . . . . ?
C54B C55B C56B C61B 180.0 . . . . ?
C64B C55B C56B C61B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C64B C55B C56B C51B 180.0 . . . . ?
C52B C51B C56B C61B 180.0 . . . . ?
C26B C51B C56B C61B -3.4(4) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C26B C51B C56B C55B 176.6(4) . . . . ?
C55B C56B C61B C62B 0.0 . . . . ?
C51B C56B C61B C62B 180.0 . . . . ?
C56B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C55B 0.0 . . . . ?
C62B C63B C64B C46B -175.6(4) . . . . ?
C54B C55B C64B C63B 180.0 . . . . ?
C56B C55B C64B C63B 0.0 . . . . ?
C54B C55B C64B C46B -4.5(4) . . . . ?
C56B C55B C64B C46B 175.5(4) . . . . ?
N42B C46B C64B C63B 8.3(7) . . . . ?
N42B C46B C64B C55B -167.2(4) . . . . ?
C16C N11C C12C C25C -176.7(5) . . . . ?
Co01 N11C C12C C25C 6.6(4) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Co01 N11C C12C C13C -176.7(3) . . . . ?
C25C C12C C13C C14C 176.6(5) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Co01 N11C C16C C15C 176.3(3) . . . . ?
C25C N21C N22C C26C 170.4(6) . . . . ?
Co01 N21C N22C C26C -10.5(8) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
Co01 N21C N22C C23C 179.0(5) . . . . ?
C26C N22C C23C C24C -170.1(6) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C13C C12C C25C N21C -179.9(3) . . . . ?
N11C C12C C25C N21C -3.3(6) . . . . ?
C13C C12C C25C C24C -2.7(7) . . . . ?
N11C C12C C25C C24C 173.9(4) . . . . ?
N22C N21C C25C C12C 177.8(6) . . . . ?
Co01 N21C C25C C12C -1.6(5) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
Co01 N21C C25C C24C -179.4(3) . . . . ?
C23C C24C C25C C12C -177.4(6) . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
C23C N22C C26C C51C 88.1(6) . . . . ?
N21C N22C C26C C51C -80.5(6) . . . . ?
C36C N31C C32C C45C 175.9(7) . . . . ?
Co03 N31C C32C C45C 2.9(6) 7_666 . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Co03 N31C C32C C33C -173.0(4) 7_666 . . . ?
C45C C32C C33C C34C -175.7(7) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Co03 N31C C36C C35C 172.0(5) 7_666 . . . ?
C45C N41C N42C C46C -179.7(6) . . . . ?
Co03 N41C N42C C46C 13.4(8) 7_666 . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
Co03 N41C N42C C43C -166.9(5) 7_666 . . . ?
C46C N42C C43C C44C 179.7(7) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C33C C32C C45C N41C 177.4(4) . . . . ?
N31C C32C C45C N41C 1.6(7) . . . . ?
C33C C32C C45C C44C 2.9(9) . . . . ?
N31C C32C C45C C44C -172.9(5) . . . . ?
N42C N41C C45C C32C -175.7(7) . . . . ?
Co03 N41C C45C C32C -5.3(6) 7_666 . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
Co03 N41C C45C C44C 170.4(4) 7_666 . . . ?
C43C C44C C45C C32C 174.9(8) . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
N41C N42C C46C C64C 78.8(7) . . . . ?
C43C N42C C46C C64C -100.8(7) . . . . ?
N22C C26C C51C C52C 8.8(6) . . . . ?
N22C C26C C51C C56C -171.8(4) . . . . ?
C56C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C 179.4(4) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C53C C54C C55C C64C 180.0 . . . . ?
C54C C55C C56C C61C 180.0 . . . . ?
C64C C55C C56C C61C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C64C C55C C56C C51C 180.0 . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C26C C51C C56C C55C -179.4(4) . . . . ?
C52C C51C C56C C61C 180.0 . . . . ?
C26C C51C C56C C61C 0.6(4) . . . . ?
C55C C56C C61C C62C 0.0 . . . . ?
C51C C56C C61C C62C 180.0 . . . . ?
C56C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C55C 0.0 . . . . ?
C62C C63C C64C C46C -176.8(4) . . . . ?
C56C C55C C64C C63C 0.0 . . . . ?
C54C C55C C64C C63C 180.0 . . . . ?
C56C C55C C64C C46C 176.8(4) . . . . ?
C54C C55C C64C C46C -3.2(4) . . . . ?
N42C C46C C64C C63C 5.8(7) . . . . ?
N42C C46C C64C C55C -171.0(4) . . . . ?
C16D N11D C12D C25D 179.2(7) . . . . ?
Co04 N11D C12D C25D -3.6(10) . . . . ?
C16D N11D C12D C13D -4.2(13) . . . . ?
Co04 N11D C12D C13D 173.0(7) . . . . ?
N11D C12D C13D C14D 2.1(16) . . . . ?
C25D C12D C13D C14D 178.6(10) . . . . ?
C12D C13D C14D C15D 0.8(17) . . . . ?
C13D C14D C15D C16D -1.5(16) . . . . ?
C14D C15D C16D N11D -0.7(14) . . . . ?
C12D N11D C16D C15D 3.5(12) . . . . ?
Co04 N11D C16D C15D -173.5(7) . . . . ?
C25D N21D N22D C26D -170.2(7) . . . . ?
Co04 N21D N22D C26D 23.1(9) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
Co04 N21D N22D C23D -166.8(6) . . . . ?
C26D N22D C23D C24D 169.0(8) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
N11D C12D C25D C24D -170.7(6) . . . . ?
C13D C12D C25D C24D 12.6(13) . . . . ?
N11D C12D C25D N21D 8.6(11) . . . . ?
C13D C12D C25D N21D -168.2(8) . . . . ?
C23D C24D C25D C12D 179.3(9) . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
N22D N21D C25D C12D -179.5(7) . . . . ?
Co04 N21D C25D C12D -9.2(7) . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
Co04 N21D C25D C24D 170.3(4) . . . . ?
N21D N22D C26D C51D 73.8(9) . . . . ?
C23D N22D C26D C51D -93.9(9) . . . . ?
C36D N31D C32D C45D -178.0(5) . . . . ?
Co03 N31D C32D C45D 3.9(5) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Co03 N31D C32D C33D -178.1(3) . . . . ?
C45D C32D C33D C34D 177.9(5) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Co03 N31D C36D C35D 177.9(4) . . . . ?
C45D N41D N42D C46D 173.7(6) . . . . ?
Co03 N41D N42D C46D -2.7(7) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
Co03 N41D N42D C43D -176.4(5) . . . . ?
C46D N42D C43D C44D -173.2(7) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
N31D C32D C45D N41D 2.3(6) . . . . ?
C33D C32D C45D N41D -175.6(3) . . . . ?
N31D C32D C45D C44D 176.3(4) . . . . ?
C33D C32D C45D C44D -1.6(7) . . . . ?
N42D N41D C45D C32D 175.3(5) . . . . ?
Co03 N41D C45D C32D -7.2(5) . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
Co03 N41D C45D C44D 177.5(3) . . . . ?
C43D C44D C45D C32D -174.5(6) . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
C43D N42D C46D C64D 87.9(7) . . . . ?
N41D N42D C46D C64D -84.4(7) . . . . ?
N22D C26D C51D C52D 9.5(10) . . . . ?
N22D C26D C51D C56D -173.6(5) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D 176.9(6) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C53D C54D C55D C64D 180.0 . . . . ?
C54D C55D C56D C61D 180.0 . . . . ?
C64D C55D C56D C61D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C64D C55D C56D C51D 180.0 . . . . ?
C52D C51D C56D C61D 180.0 . . . . ?
C26D C51D C56D C61D 3.1(6) . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
C26D C51D C56D C55D -176.9(6) . . . . ?
C55D C56D C61D C62D 0.0 . . . . ?
C51D C56D C61D C62D 180.0 . . . . ?
C56D C61D C62D C63D 0.0 . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C55D 0.0 . . . . ?
C62D C63D C64D C46D 172.5(5) . . . . ?
C54D C55D C64D C63D 180.0 . . . . ?
C56D C55D C64D C63D 0.0 . . . . ?
C54D C55D C64D C46D 7.7(5) . . . . ?
C56D C55D C64D C46D -172.2(5) . . . . ?
N42D C46D C64D C63D -2.2(7) . . . . ?
N42D C46D C64D C55D 170.2(4) . . . . ?
C16E N11E C12E C25E 177.9(5) . . . . ?
Co04 N11E C12E C25E -9.4(4) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Co04 N11E C12E C13E 172.7(3) . . . . ?
C25E C12E C13E C14E -177.7(5) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Co04 N11E C16E C15E -171.9(3) . . . . ?
C25E N21E N22E C26E -175.7(7) . . . . ?
Co04 N21E N22E C26E 15.6(8) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
Co04 N21E N22E C23E -168.7(5) . . . . ?
C26E N22E C23E C24E 175.2(7) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
N11E C12E C25E N21E 8.8(6) . . . . ?
C13E C12E C25E N21E -173.4(3) . . . . ?
N11E C12E C25E C24E -165.6(4) . . . . ?
C13E C12E C25E C24E 12.2(7) . . . . ?
N22E N21E C25E C12E -175.7(6) . . . . ?
Co04 N21E C25E C12E -3.8(5) . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
Co04 N21E C25E C24E 171.9(4) . . . . ?
C23E C24E C25E C12E 174.9(7) . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
C23E N22E C26E C51E -95.0(8) . . . . ?
N21E N22E C26E C51E 79.6(9) . . . . ?
C36E N31E C32E C45E -173.2(5) . . . . ?
Co02 N31E C32E C45E 1.2(4) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Co02 N31E C32E C33E 174.5(3) . . . . ?
C45E C32E C33E C34E 172.7(5) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Co02 N31E C36E C35E -173.9(4) . . . . ?
C45E N41E N42E C46E 178.7(5) . . . . ?
Co02 N41E N42E C46E 8.7(6) . . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
Co02 N41E N42E C43E -170.0(4) . . . . ?
C46E N42E C43E C44E -178.6(6) . . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C33E C32E C45E N41E -166.1(3) . . . . ?
N31E C32E C45E N41E 6.9(5) . . . . ?
C33E C32E C45E C44E 8.3(7) . . . . ?
N31E C32E C45E C44E -178.8(4) . . . . ?
N42E N41E C45E C32E 175.7(5) . . . . ?
Co02 N41E C45E C32E -11.7(5) . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
Co02 N41E C45E C44E 172.6(3) . . . . ?
C43E C44E C45E C32E -174.8(6) . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
N41E N42E C46E C64E -87.3(6) . . . . ?
C43E N42E C46E C64E 91.1(6) . . . . ?
N22E C26E C51E C52E 3.1(9) . . . . ?
N22E C26E C51E C56E -176.3(5) . . . . ?
C56E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E -179.4(5) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E C55E 0.0 . . . . ?
C53E C54E C55E C56E 0.0 . . . . ?
C53E C54E C55E C64E 180.0 . . . . ?
C64E C55E C56E C61E 0.0 . . . . ?
C54E C55E C56E C61E 180.0 . . . . ?
C64E C55E C56E C51E 180.0 . . . . ?
C54E C55E C56E C51E 0.0 . . . . ?
C52E C51E C56E C61E 180.0 . . . . ?
C26E C51E C56E C61E -0.6(6) . . . . ?
C52E C51E C56E C55E 0.0 . . . . ?
C26E C51E C56E C55E 179.4(6) . . . . ?
C55E C56E C61E C62E 0.0 . . . . ?
C51E C56E C61E C62E 180.0 . . . . ?
C56E C61E C62E C63E 0.0 . . . . ?
C61E C62E C63E C64E 0.0 . . . . ?
C62E C63E C64E C55E 0.0 . . . . ?
C62E C63E C64E C46E 177.6(4) . . . . ?
C56E C55E C64E C63E 0.0 . . . . ?
C54E C55E C64E C63E 180.0 . . . . ?
C56E C55E C64E C46E -177.6(4) . . . . ?
C54E C55E C64E C46E 2.4(4) . . . . ?
N42E C46E C64E C63E -10.7(7) . . . . ?
N42E C46E C64E C55E 166.9(4) . . . . ?
C16F N11F C12F C25F 179.6(5) . . . . ?
Co02 N11F C12F C25F -6.8(4) 7_666 . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Co02 N11F C12F C13F 173.6(3) 7_666 . . . ?
C25F C12F C13F C14F -179.5(5) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Co02 N11F C16F C15F -173.0(3) 7_666 . . . ?
C25F N21F N22F C26F -179.4(6) . . . . ?
Co02 N21F N22F C26F -12.0(7) 7_666 . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
Co02 N21F N22F C23F 167.3(5) 7_666 . . . ?
C26F N22F C23F C24F 179.3(7) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
C13F C12F C25F C24F -2.1(7) . . . . ?
N11F C12F C25F C24F 178.4(4) . . . . ?
C13F C12F C25F N21F 178.1(3) . . . . ?
N11F C12F C25F N21F -1.5(6) . . . . ?
C23F C24F C25F C12F -179.9(7) . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
N22F N21F C25F C12F 179.9(6) . . . . ?
Co02 N21F C25F C12F 8.8(5) 7_666 . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
Co02 N21F C25F C24F -171.1(3) 7_666 . . . ?
N21F N22F C26F C51F 90.4(7) . . . . ?
C23F N22F C26F C51F -88.9(7) . . . . ?
C36F N31F C32F C45F -178.5(5) . . . . ?
Co03 N31F C32F C45F -1.2(5) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Co03 N31F C32F C33F 177.3(3) . . . . ?
C45F C32F C33F C34F 178.4(6) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Co03 N31F C36F C35F -177.0(3) . . . . ?
C45F N41F N42F C46F 178.4(7) . . . . ?
Co03 N41F N42F C46F -15.7(8) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
Co03 N41F N42F C43F 165.9(5) . . . . ?
C46F N42F C43F C44F -178.3(7) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
C33F C32F C45F C44F -7.9(8) . . . . ?
N31F C32F C45F C44F 170.6(4) . . . . ?
C33F C32F C45F N41F 179.0(3) . . . . ?
N31F C32F C45F N41F -2.5(6) . . . . ?
C43F C44F C45F C32F -173.6(7) . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
N42F N41F C45F C32F 174.7(6) . . . . ?
Co03 N41F C45F C32F 4.9(5) . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
Co03 N41F C45F C44F -169.8(4) . . . . ?
N41F N42F C46F C64F -83.8(7) . . . . ?
C43F N42F C46F C64F 94.3(7) . . . . ?
N22F C26F C51F C52F 7.4(8) . . . . ?
N22F C26F C51F C56F -166.3(4) . . . . ?
C56F C51F C52F C53F 0.0 . . . . ?
C26F C51F C52F C53F -173.6(5) . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C52F C53F C54F C55F 0.0 . . . . ?
C53F C54F C55F C56F 0.0 . . . . ?
C53F C54F C55F C64F 180.0 . . . . ?
C54F C55F C56F C61F 180.0 . . . . ?
C64F C55F C56F C61F 0.0 . . . . ?
C54F C55F C56F C51F 0.0 . . . . ?
C64F C55F C56F C51F 180.0 . . . . ?
C52F C51F C56F C61F 180.0 . . . . ?
C26F C51F C56F C61F -6.2(5) . . . . ?
C52F C51F C56F C55F 0.0 . . . . ?
C26F C51F C56F C55F 173.8(5) . . . . ?
C55F C56F C61F C62F 0.0 . . . . ?
C51F C56F C61F C62F 180.0 . . . . ?
C56F C61F C62F C63F 0.0 . . . . ?
C61F C62F C63F C64F 0.0 . . . . ?
C62F C63F C64F C55F 0.0 . . . . ?
C62F C63F C64F C46F -175.1(5) . . . . ?
C54F C55F C64F C63F 180.0 . . . . ?
C56F C55F C64F C63F 0.0 . . . . ?
C54F C55F C64F C46F -5.1(5) . . . . ?
C56F C55F C64F C46F 174.9(5) . . . . ?
N42F C46F C64F C63F -3.2(7) . . . . ?
N42F C46F C64F C55F -178.3(4) . . . . ?
F52S B51S F51S F63S 44(5) . . . . ?
F53S B51S F51S F63S -76(4) . . . . ?
F54S B51S F51S F63S 164(4) . . . . ?
B51S F51S F63S B61S 38(8) . . . . ?
F61S B61S F63S F51S -74(4) . . . . ?
F64S B61S F63S F51S 47(4) . . . . ?
F62S B61S F63S F51S 167(4) . . . . ?
O11G P11G O21G C21G -30.3(18) . . . . ?
O31G P11G O21G C21G 88.6(16) . . . . ?
C11G P11G O21G C21G -158.8(15) . . . . ?
P11G O21G C21G C23G 108(4) . . . . ?
P11G O21G C21G C22G -99(4) . . . . ?
O11G P11G O31G C31G -32(2) . . . . ?
O21G P11G O31G C31G -149(2) . . . . ?
C11G P11G O31G C31G 99(2) . . . . ?
P11G O31G C31G C33G -77(3) . . . . ?
P11G O31G C31G C32G 174.1(19) . . . . ?

_refine_diff_density_max         3.701
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.138




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method MeOH
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_imw1825_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1458107'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'12(C30 H26 N6 O2) Co8, 16(B F4), 2(C3 H9 O3 P)'
_chemical_formula_sum            'C366 H330 B16 Co8 F64 N72 O30 P2'
_chemical_formula_weight         8139.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   27.477(4)
_cell_length_b                   39.201(6)
_cell_length_c                   41.992(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.133(5)
_cell_angle_gamma                90
_cell_volume                     43224(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      16.96

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             16688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.399
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            312293
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.933
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_full        25.186
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             38209
_reflns_number_gt                13600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.

 The structure consists of a coordination cage complex cation with the formula
 Co8(BF4)16(C30H26N6O2)12 counter anions, two guest (di-methyl methyl phosphonate)
 molecules. The guest is located within the cavity of the supramolecular
 structure. One half of this is found within the asymmetric unit. Nine of the
 sixteen anions could be located. Accordingly the calculated formula does not
 match the reported formula in which all the anions are accounted for.

 AFIX restraint was applied to all the rings within the ligands. SADI restraints
 were applied to the anions. DFIX restraints were used on all bonds within the
 disordered guest. The guest had disorder of the legs modeled as 1/3 CH3 and
 2/3 OCH3. This implies that there is a 1 complete
 occupancy of the guest per asymmetric unit along with half a cage. This means a
 2:1 guest host complex ratio. 

 Weak global restraints were applied to all the ligands and the guest molecule,
 as well as some anions, to achieve a more chemically reasonable model.Some of the
 CH2OH groups on the exterior of the complex have disorder modeled and hydrogens
 calculated. Large displacement parameters on these groups means some hydrogens were
 not modeled.

 After the cage and anions were located, a very large solvent accessible void
 remained, in which disordered anions and solvent molecules resided. This region
 of diffuse electron density was removed with the SQUEEZE command on PLATON,
 details are given below

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.073  0.000  0.052      5149      1760 ' '
   2  1.000  0.046  0.250        25         2 ' '
   3  0.280  0.141  0.512         7         0 ' '
   4  0.720  0.141  0.988         7         0 ' '
   5  1.000  0.235  0.250       251        64 ' '
   6  0.500  0.265  0.750       251        64 ' '
   7  0.000  0.500  0.748      5150      1760 ' '
   8  0.780  0.359  0.012         7         0 ' '
   9  0.220  0.359  0.488         7         0 ' '
  10  0.500  0.453  0.750        26         2 ' '
  11  0.500  0.546  0.250        25         2 ' '
  12  0.780  0.641  0.512         7         0 ' '
  13  0.220  0.641  0.988         7         0 ' '
  14  0.500  0.735  0.250       251        64 ' '
  15  0.000  0.765  0.750       251        64 ' '
  16  0.280  0.859  0.012         7         0 ' '
  17  0.720  0.859  0.488         7         0 ' '
  18  0.000  0.953  0.750        26         2 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
;
_vrf_RFACR01_imw1825_0m_a_sq     
;
PROBLEM:  The value of the weighted R factor is > 0.45
RESPONSE: The crystals are poorly diffracting due to rapid solvent loss
and disorder of anions / lattice solvent molecules.  R1 and wR2 values for
large supramolecular assemblies of this nature are often high: however the
gross structure is clearly defined.
;
_vrf_CHEMW03_imw1825_0m_a_sq     
;
PROBLEM:  WARNING: The ratio of given/expected molecular weight as
RESPONSE: Not all counterions could be located due to severe disorder.
;
_vrf_PLAT084_imw1825_0m_a_sq     
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.50 Report
RESPONSE: The crystals are poorly diffracting due to rapid solvent loss
and disorder of anions / lattice solvent molecules.  R1 and wR2 values for
large supramolecular assemblies of this nature are often high: however the
gross structure is clearly defined.

;
_vrf_PLAT223_imw1825_0m_a_sq     
;
PROBLEM: Large Solvent/Anion H Ueq(max)/Ueq(min) ..... 6.5 Ratio
RESPONSE: This is a consequence of the weak data, see above
;
_vrf_PLAT430_imw1825_0m_a_sq     
;
PROBLEM: Short Inter D...A Contact O18C .. O18F .. 2.45 Ang.
RESPONSE: This is associated with positional disorder of the OH groups
at the periphery of the complex.

;
_vrf_PLAT934_imw1825_0m_a_sq     
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 27 Check
RESPONSE: This is a consequence of the weak data, see above
;
_vrf_PLAT026_imw1825_0m_a_sq     
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 36 %
RESPONSE: This is a consequence of the weak data, see above
;
_vrf_PLAT201_imw1825_0m_a_sq     
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 8 Report
RESPONSE: The oxygen in the CH2OH groups and all atoms in the modeled guest were
refined isotropically due to large displacement parameters associated with 
disorder
;
_vrf_PLAT220_imw1825_0m_a_sq     
;
PROBLEM: Large Non-Solvent O Ueq(max)/Ueq(min) Range 7.3 Ratio
RESPONSE: This is a consequence of the disorder of these O atoms
;
_vrf_PLAT242_imw1825_0m_a_sq     
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C17A Check
RESPONSE: This is a consequence of the disorder of these O atoms
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38209
_refine_ls_number_parameters     1779
_refine_ls_number_restraints     2545
_refine_ls_R_factor_all          0.3021
_refine_ls_R_factor_gt           0.1481
_refine_ls_wR_factor_ref         0.4972
_refine_ls_wR_factor_gt          0.4181
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_restrained_S_all      1.391
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59402(5) 0.25686(3) 0.54145(4) 0.0552(4) Uani 1 1 d . . . . .
Co2 Co 0.31880(6) 0.25934(4) 0.28339(4) 0.0705(5) Uani 1 1 d . . . . .
Co3 Co 0.39946(6) 0.03597(4) 0.62400(4) 0.0759(5) Uani 1 1 d . . . . .
Co4 Co 0.11762(7) 0.03739(5) 0.36770(4) 0.0874(6) Uani 1 1 d . . . . .
N11A N 0.6364(2) 0.30235(15) 0.56149(18) 0.073(2) Uani 1 1 d G U . . .
C12A C 0.6297(2) 0.31430(18) 0.59108(19) 0.074(3) Uani 1 1 d G U . . .
C13A C 0.6597(3) 0.3409(2) 0.60818(18) 0.101(3) Uani 1 1 d G U . . .
H13A H 0.6551 0.3491 0.6284 0.121 Uiso 1 1 calc R U . . .
C14A C 0.6964(3) 0.35553(19) 0.5957(2) 0.130(4) Uani 1 1 d DG U . . .
C15A C 0.7031(3) 0.3436(2) 0.5661(2) 0.123(4) Uani 1 1 d G U . . .
H15A H 0.7282 0.3536 0.5576 0.148 Uiso 1 1 calc R U . . .
C16A C 0.6731(3) 0.3170(2) 0.54900(18) 0.091(3) Uani 1 1 d G U . . .
H16A H 0.6777 0.3088 0.5288 0.109 Uiso 1 1 calc R U . . .
C17A C 0.7256(7) 0.3851(4) 0.6168(4) 0.194(6) Uiso 1 1 d D U . . .
H17A H 0.7028 0.4052 0.6141 0.233 Uiso 1 1 calc R U . . .
H17B H 0.7357 0.3785 0.6406 0.233 Uiso 1 1 calc R U . . .
O18A O 0.7684(8) 0.3939(7) 0.6079(8) 0.446(15) Uiso 1 1 d D U . . .
N21A N 0.5260(2) 0.26205(14) 0.59556(15) 0.0559(19) Uani 1 1 d G U . . .
N22A N 0.5638(2) 0.27262(15) 0.58075(13) 0.0513(18) Uani 1 1 d G U . . .
C23A C 0.5927(2) 0.29902(15) 0.60074(18) 0.061(2) Uani 1 1 d G U . . .
C24A C 0.5729(3) 0.30476(15) 0.62791(15) 0.066(2) Uani 1 1 d G U . . .
H24A H 0.5851 0.3210 0.6452 0.080 Uiso 1 1 calc R U . . .
C25A C 0.5316(3) 0.28191(18) 0.62471(14) 0.062(2) Uani 1 1 d G U . . .
H25A H 0.5114 0.2802 0.6395 0.074 Uiso 1 1 calc R U . . .
C26A C 0.4935(4) 0.2344(2) 0.5833(2) 0.051(2) Uani 1 1 d . U . . .
H26A H 0.4851 0.2341 0.5587 0.061 Uiso 1 1 calc R U . . .
H26B H 0.4614 0.2379 0.5890 0.061 Uiso 1 1 calc R U . . .
N31A N 0.3533(3) -0.00027(14) 0.59014(17) 0.079(2) Uani 1 1 d G U . . .
C32A C 0.3676(2) -0.00665(15) 0.5616(2) 0.076(3) Uani 1 1 d G U . . .
C33A C 0.3398(3) -0.02943(17) 0.53778(17) 0.088(3) Uani 1 1 d G U . . .
H33A H 0.3495 -0.0338 0.5183 0.106 Uiso 1 1 calc R U . . .
C34A C 0.2976(3) -0.04583(15) 0.5425(2) 0.105(3) Uani 1 1 d DG U . . .
C35A C 0.2833(2) -0.03945(18) 0.5711(2) 0.105(4) Uani 1 1 d G U . . .
H35A H 0.2545 -0.0507 0.5743 0.126 Uiso 1 1 calc R U . . .
C36A C 0.3112(3) -0.01667(19) 0.59489(19) 0.099(3) Uani 1 1 d G U . . .
H36A H 0.3014 -0.0123 0.6144 0.118 Uiso 1 1 calc R U . . .
C37A C 0.2688(5) -0.0715(3) 0.5161(3) 0.134(5) Uani 1 1 d D U . . .
H37A H 0.2493 -0.0590 0.4959 0.161 Uiso 1 1 calc R U . . .
H37B H 0.2937 -0.0864 0.5098 0.161 Uiso 1 1 calc R U . . .
O38A O 0.2357(5) -0.0916(3) 0.5273(3) 0.208(6) Uani 1 1 d D U . . .
N41A N 0.4332(3) 0.03449(16) 0.58293(15) 0.065(2) Uani 1 1 d G U . . .
N42A N 0.4774(2) 0.04657(15) 0.57559(18) 0.072(2) Uani 1 1 d G U . . .
C43A C 0.4802(3) 0.0302(2) 0.54604(19) 0.085(3) Uani 1 1 d G U . . .
H43A H 0.5060 0.0335 0.5354 0.102 Uiso 1 1 calc R U . . .
C44A C 0.4378(3) 0.00792(19) 0.53513(17) 0.085(3) Uani 1 1 d G U . . .
H44A H 0.4301 -0.0063 0.5159 0.102 Uiso 1 1 calc R U . . .
C45A C 0.4087(2) 0.01060(17) 0.5579(2) 0.076(3) Uani 1 1 d G U . . .
C46A C 0.5069(4) 0.0728(2) 0.5925(3) 0.071(3) Uani 1 1 d . U . . .
H46A H 0.5414 0.0708 0.5898 0.085 Uiso 1 1 calc R U . . .
H46B H 0.5103 0.0705 0.6165 0.085 Uiso 1 1 calc R U . . .
C51A C 0.51577(18) 0.19976(9) 0.59688(12) 0.051(2) Uani 1 1 d G U . . .
C52A C 0.56167(18) 0.19762(12) 0.62210(12) 0.057(2) Uani 1 1 d G U . . .
H52A H 0.5791 0.2178 0.6316 0.069 Uiso 1 1 calc R U . . .
C53A C 0.58214(15) 0.16590(14) 0.63347(11) 0.056(2) Uani 1 1 d G U . . .
H53A H 0.6135 0.1644 0.6507 0.068 Uiso 1 1 calc R U . . .
C54A C 0.55671(16) 0.13632(12) 0.61962(11) 0.059(2) Uani 1 1 d G U . . .
H54A H 0.5707 0.1146 0.6274 0.070 Uiso 1 1 calc R U . . .
C55A C 0.51081(13) 0.13845(9) 0.59440(9) 0.052(2) Uani 1 1 d G U . . .
C56A C 0.49034(13) 0.17017(9) 0.58303(9) 0.049(2) Uani 1 1 d G U . . .
C61A C 0.44444(15) 0.17231(11) 0.55782(11) 0.053(2) Uani 1 1 d G U . . .
H61A H 0.4304 0.1940 0.5500 0.063 Uiso 1 1 calc R U . . .
C62A C 0.41900(15) 0.14272(14) 0.54397(12) 0.059(2) Uani 1 1 d G U . . .
H62A H 0.3876 0.1442 0.5267 0.070 Uiso 1 1 calc R U . . .
C63A C 0.43947(18) 0.11100(12) 0.55534(13) 0.061(2) Uani 1 1 d G U . . .
H63A H 0.4221 0.0908 0.5459 0.074 Uiso 1 1 calc R U . . .
C64A C 0.48537(18) 0.10887(9) 0.58056(13) 0.059(2) Uani 1 1 d G U . . .
N11B N 0.6479(2) 0.22476(16) 0.57748(16) 0.071(2) Uani 1 1 d G U . . .
C12B C 0.6392(2) 0.18990(18) 0.57312(16) 0.068(2) Uani 1 1 d G U . . .
C13B C 0.6721(3) 0.16690(14) 0.5939(2) 0.087(3) Uani 1 1 d G U . . .
H13B H 0.6662 0.1431 0.5910 0.104 Uiso 1 1 calc R U . . .
C14B C 0.7138(3) 0.1788(2) 0.61913(19) 0.102(3) Uani 1 1 d DG U . . .
C15B C 0.7225(2) 0.2136(2) 0.62349(17) 0.097(3) Uani 1 1 d G U . . .
H15B H 0.7510 0.2217 0.6407 0.117 Uiso 1 1 calc R U . . .
C16B C 0.6895(3) 0.23661(15) 0.60266(19) 0.081(3) Uani 1 1 d G U . . .
H16B H 0.6955 0.2604 0.6056 0.097 Uiso 1 1 calc R U . . .
C17B C 0.7480(5) 0.1526(3) 0.6430(3) 0.136(4) Uiso 0.5 1 d D U P A 1
H17C H 0.7280 0.1411 0.6560 0.164 Uiso 0.5 1 calc R U P A 1
H17D H 0.7595 0.1351 0.6298 0.164 Uiso 0.5 1 calc R U P A 1
O18B O 0.7902(7) 0.1680(6) 0.6648(5) 0.206(10) Uiso 0.5 1 d D U P A 1
C17I C 0.7480(5) 0.1526(3) 0.6430(3) 0.136(4) Uiso 0.5 1 d . U P A 2
H17E H 0.7837 0.1608 0.6495 0.164 Uiso 0.5 1 calc R U P A 2
H17F H 0.7373 0.1510 0.6635 0.164 Uiso 0.5 1 calc R U P A 2
O18I O 0.7456(10) 0.1207(3) 0.6288(6) 0.200(10) Uiso 0.5 1 d D U P A 2
N21B N 0.5182(2) 0.19072(16) 0.50993(14) 0.062(2) Uani 1 1 d G U . . .
N22B N 0.5619(2) 0.20670(12) 0.53161(16) 0.059(2) Uani 1 1 d G U . . .
C23B C 0.5958(2) 0.18072(18) 0.54836(15) 0.063(2) Uani 1 1 d G U . . .
C24B C 0.5732(3) 0.14868(14) 0.53703(19) 0.070(3) Uani 1 1 d G U . . .
H24B H 0.5876 0.1269 0.5441 0.084 Uiso 1 1 calc R U . . .
C25B C 0.5252(3) 0.15486(15) 0.51328(17) 0.071(3) Uani 1 1 d G U . . .
H25B H 0.5019 0.1380 0.5017 0.086 Uiso 1 1 calc R U . . .
C26B C 0.4796(4) 0.2099(3) 0.4891(2) 0.055(2) Uani 1 1 d . U . . .
H26C H 0.4765 0.2315 0.5006 0.066 Uiso 1 1 calc R U . . .
H26D H 0.4471 0.1973 0.4855 0.066 Uiso 1 1 calc R U . . .
N31B N 0.2715(2) 0.30139(14) 0.26047(15) 0.062(2) Uani 1 1 d G U . . .
C32B C 0.28927(18) 0.33332(17) 0.27305(13) 0.066(3) Uani 1 1 d G U . . .
C33B C 0.2617(2) 0.36243(13) 0.25995(16) 0.063(2) Uani 1 1 d G U . . .
H33B H 0.2738 0.3843 0.2686 0.075 Uiso 1 1 calc R U . . .
C34B C 0.2165(2) 0.35960(14) 0.23427(16) 0.066(2) Uani 1 1 d DG U . . .
C35B C 0.1987(2) 0.32766(17) 0.22168(14) 0.070(3) Uani 1 1 d G U . . .
H35B H 0.1678 0.3257 0.2041 0.085 Uiso 1 1 calc R U . . .
C36B C 0.2263(2) 0.29856(13) 0.23478(16) 0.065(3) Uani 1 1 d G U . . .
H36B H 0.2142 0.2767 0.2262 0.078 Uiso 1 1 calc R U . . .
C37B C 0.1845(3) 0.3914(2) 0.2213(2) 0.073(3) Uiso 0.5 1 d D U P B 1
H37C H 0.1792 0.4040 0.2404 0.088 Uiso 0.5 1 calc R U P B 1
H37D H 0.2036 0.4064 0.2103 0.088 Uiso 0.5 1 calc R U P B 1
O38B O 0.1375(4) 0.3838(3) 0.1990(3) 0.060(4) Uiso 0.5 1 d D U P B 1
C37I C 0.1845(3) 0.3914(2) 0.2213(2) 0.073(3) Uiso 0.5 1 d . U P B 2
H37E H 0.1625 0.3961 0.2357 0.088 Uiso 0.5 1 calc R U P B 2
H37F H 0.2075 0.4112 0.2228 0.088 Uiso 0.5 1 calc R U P B 2
O38I O 0.1543(5) 0.3877(3) 0.1885(3) 0.086(5) Uiso 0.5 1 d D U P B 2
N41B N 0.3599(3) 0.30259(16) 0.30856(17) 0.076(2) Uani 1 1 d G U . . .
N42B N 0.4082(2) 0.30998(18) 0.33147(18) 0.087(3) Uani 1 1 d G U . . .
C43B C 0.4136(3) 0.34599(19) 0.3339(2) 0.101(4) Uani 1 1 d G U . . .
H43B H 0.4423 0.3580 0.3475 0.122 Uiso 1 1 calc R U . . .
C44B C 0.3687(3) 0.36085(15) 0.3125(2) 0.097(3) Uani 1 1 d G U . . .
H44B H 0.3621 0.3846 0.3093 0.117 Uiso 1 1 calc R U . . .
C45B C 0.3355(2) 0.3340(2) 0.29685(18) 0.080(3) Uani 1 1 d G U . . .
C46B C 0.4403(4) 0.2853(3) 0.3500(3) 0.082(3) Uani 1 1 d . U . . .
H46C H 0.4757 0.2936 0.3547 0.099 Uiso 1 1 calc R U . . .
H46D H 0.4370 0.2646 0.3361 0.099 Uiso 1 1 calc R U . . .
C51B C 0.48621(19) 0.21868(13) 0.45457(11) 0.060(2) Uani 1 1 d G U . . .
C52B C 0.52496(19) 0.20291(13) 0.44496(15) 0.066(3) Uani 1 1 d G U . . .
H52B H 0.5461 0.1865 0.4591 0.079 Uiso 1 1 calc R U . . .
C53B C 0.53273(18) 0.21117(14) 0.41463(15) 0.066(3) Uani 1 1 d G U . . .
H53B H 0.5592 0.2004 0.4081 0.079 Uiso 1 1 calc R U . . .
C54B C 0.50175(19) 0.23520(14) 0.39392(12) 0.066(3) Uani 1 1 d G U . . .
H54B H 0.5071 0.2408 0.3732 0.079 Uiso 1 1 calc R U . . .
C55B C 0.46300(15) 0.25097(11) 0.40353(10) 0.065(2) Uani 1 1 d G U . . .
C56B C 0.45523(15) 0.24271(10) 0.43386(10) 0.061(2) Uani 1 1 d G U . . .
C61B C 0.41648(19) 0.25849(14) 0.44347(13) 0.063(3) Uani 1 1 d G U . . .
H61B H 0.4112 0.2528 0.4642 0.076 Uiso 1 1 calc R U . . .
C62B C 0.38550(18) 0.28252(14) 0.42276(16) 0.078(3) Uani 1 1 d G U . . .
H62B H 0.3590 0.2933 0.4293 0.094 Uiso 1 1 calc R U . . .
C63B C 0.3933(2) 0.29078(14) 0.39244(16) 0.077(3) Uani 1 1 d G U . . .
H63B H 0.3721 0.3072 0.3783 0.092 Uiso 1 1 calc R U . . .
C64B C 0.4320(2) 0.27500(14) 0.38283(12) 0.071(3) Uani 1 1 d G U . . .
N11C N 0.6308(2) 0.24918(17) 0.50259(14) 0.063(2) Uani 1 1 d G U . . .
C12C C 0.6114(2) 0.26804(15) 0.47359(17) 0.060(2) Uani 1 1 d G U . . .
C13C C 0.6340(3) 0.26602(18) 0.44809(14) 0.068(3) Uani 1 1 d G U . . .
H13C H 0.6207 0.2789 0.4283 0.082 Uiso 1 1 calc R U . . .
C14C C 0.6761(3) 0.2451(2) 0.45159(15) 0.080(3) Uani 1 1 d DG U . . .
C15C C 0.6956(2) 0.22627(18) 0.48059(19) 0.079(3) Uani 1 1 d G U . . .
H15C H 0.7244 0.2120 0.4830 0.095 Uiso 1 1 calc R U . . .
C16C C 0.6730(2) 0.22830(17) 0.50609(15) 0.076(3) Uani 1 1 d G U . . .
H16C H 0.6863 0.2154 0.5259 0.091 Uiso 1 1 calc R U . . .
C17C C 0.7038(5) 0.2415(4) 0.4248(3) 0.127(5) Uiso 1 1 d D U . . .
H17G H 0.7336 0.2570 0.4303 0.152 Uiso 1 1 calc R U . . .
H17H H 0.7166 0.2179 0.4251 0.152 Uiso 1 1 calc R U . . .
O18C O 0.6729(7) 0.2489(5) 0.3933(2) 0.261(8) Uiso 1 1 d D U . . .
N21C N 0.5488(2) 0.28567(15) 0.49955(14) 0.059(2) Uani 1 1 d G U . . .
N22C N 0.5064(2) 0.30810(15) 0.49262(14) 0.0564(19) Uani 1 1 d G U . . .
C23C C 0.5012(2) 0.32370(15) 0.46127(15) 0.061(2) Uani 1 1 d G U . . .
H23C H 0.4759 0.3399 0.4505 0.073 Uiso 1 1 calc R U . . .
C24C C 0.5404(3) 0.31091(18) 0.44883(14) 0.061(2) Uani 1 1 d G U . . .
H24C H 0.5459 0.3170 0.4283 0.074 Uiso 1 1 calc R U . . .
C25C C 0.5698(2) 0.28741(16) 0.47249(17) 0.062(2) Uani 1 1 d G U . . .
C26C C 0.4782(3) 0.3133(3) 0.5147(3) 0.060(2) Uani 1 1 d . U . . .
H26E H 0.4771 0.2916 0.5266 0.072 Uiso 1 1 calc R U . . .
H26F H 0.4428 0.3190 0.5017 0.072 Uiso 1 1 calc R U . . .
N31C N 0.3432(3) 0.4591(2) 0.66923(17) 0.094(3) Uani 1 1 d G U . . .
C32C C 0.3616(3) 0.4337(2) 0.6928(2) 0.098(3) Uani 1 1 d G U . . .
C33C C 0.3393(3) 0.4284(2) 0.71810(18) 0.104(3) Uani 1 1 d G U . . .
H33C H 0.3519 0.4111 0.7342 0.124 Uiso 1 1 calc R U . . .
C34C C 0.2985(3) 0.4486(2) 0.71980(19) 0.106(3) Uani 1 1 d DG U . . .
C35C C 0.2801(3) 0.4740(2) 0.6962(2) 0.106(3) Uani 1 1 d G U . . .
H35C H 0.2522 0.4877 0.6974 0.128 Uiso 1 1 calc R U . . .
C36C C 0.3024(3) 0.47922(19) 0.67093(19) 0.098(3) Uani 1 1 d G U . . .
H36C H 0.2898 0.4966 0.6548 0.118 Uiso 1 1 calc R U . . .
C37C C 0.2748(5) 0.4405(4) 0.7478(3) 0.125(4) Uani 1 1 d D U . . .
H37G H 0.2638 0.4163 0.7460 0.150 Uiso 1 1 calc R U . . .
H37H H 0.3009 0.4434 0.7696 0.150 Uiso 1 1 calc R U . . .
O38C O 0.2334(4) 0.4612(3) 0.7466(3) 0.170(5) Uani 1 1 d D U . . .
N41C N 0.4226(3) 0.4227(2) 0.66290(19) 0.106(3) Uani 1 1 d G U . . .
N42C N 0.4674(3) 0.4031(3) 0.6666(2) 0.114(3) Uani 1 1 d G U . . .
C43C C 0.4766(3) 0.3839(2) 0.6965(2) 0.131(4) Uani 1 1 d G U . . .
H43C H 0.5042 0.3685 0.7051 0.158 Uiso 1 1 calc R U . . .
C44C C 0.4375(4) 0.3915(3) 0.7112(2) 0.127(4) Uani 1 1 d G U . . .
H44C H 0.4343 0.3822 0.7313 0.153 Uiso 1 1 calc R U . . .
C45C C 0.4041(3) 0.4155(3) 0.6904(2) 0.111(3) Uani 1 1 d G U . . .
C46C C 0.4918(5) 0.4012(4) 0.6415(3) 0.107(3) Uani 1 1 d . U . . .
H46E H 0.5287 0.3981 0.6524 0.128 Uiso 1 1 calc R U . . .
H46F H 0.4875 0.4235 0.6299 0.128 Uiso 1 1 calc R U . . .
C51C C 0.4978(2) 0.34099(14) 0.54029(12) 0.063(2) Uani 1 1 d G U . . .
C52C C 0.5379(2) 0.36158(17) 0.53817(15) 0.071(3) Uani 1 1 d G U . . .
H52C H 0.5522 0.3586 0.5203 0.085 Uiso 1 1 calc R U . . .
C53C C 0.55706(19) 0.38651(15) 0.56212(17) 0.081(3) Uani 1 1 d G U . . .
H53C H 0.5845 0.4006 0.5607 0.097 Uiso 1 1 calc R U . . .
C54C C 0.5361(2) 0.39086(13) 0.58820(15) 0.083(3) Uani 1 1 d G U . . .
H54C H 0.5492 0.4079 0.6046 0.100 Uiso 1 1 calc R U . . .
C55C C 0.49597(17) 0.37028(11) 0.59032(11) 0.074(2) Uani 1 1 d G U . . .
C56C C 0.47682(15) 0.34534(11) 0.56637(11) 0.072(2) Uani 1 1 d G U . . .
C61C C 0.43670(19) 0.32476(14) 0.56849(16) 0.078(3) Uani 1 1 d G U . . .
H61C H 0.4236 0.3077 0.5521 0.094 Uiso 1 1 calc R U . . .
C62C C 0.4157(2) 0.32911(17) 0.59457(18) 0.091(3) Uani 1 1 d G U . . .
H62C H 0.3883 0.3150 0.5960 0.109 Uiso 1 1 calc R U . . .
C63C C 0.4349(2) 0.35404(19) 0.61852(15) 0.095(3) Uani 1 1 d G U . . .
H63C H 0.4205 0.3570 0.6363 0.114 Uiso 1 1 calc R U . . .
C64C C 0.4750(2) 0.37462(16) 0.61640(13) 0.090(3) Uani 1 1 d G U . . .
N11D N 0.4439(2) 0.07687(13) 0.65212(16) 0.070(2) Uani 1 1 d G U . . .
C12D C 0.42336(19) 0.10907(16) 0.64305(14) 0.061(2) Uani 1 1 d G U . . .
C13D C 0.4496(2) 0.13793(12) 0.65817(17) 0.062(2) Uani 1 1 d G U . . .
H13D H 0.4355 0.1599 0.6520 0.074 Uiso 1 1 calc R U . . .
C14D C 0.4963(2) 0.13459(15) 0.68236(17) 0.068(2) Uani 1 1 d DG U . . .
C15D C 0.5169(2) 0.10238(18) 0.69143(16) 0.079(3) Uani 1 1 d G U . . .
H15D H 0.5489 0.1001 0.7080 0.094 Uiso 1 1 calc R U . . .
C16D C 0.4907(3) 0.07352(13) 0.67631(17) 0.083(3) Uani 1 1 d G U . . .
H16D H 0.5048 0.0515 0.6825 0.099 Uiso 1 1 calc R U . . .
C17D C 0.5229(4) 0.1669(2) 0.6989(3) 0.084(3) Uani 1 1 d D U . . .
H17I H 0.5180 0.1851 0.6819 0.101 Uiso 1 1 calc R U . . .
H17J H 0.5068 0.1746 0.7158 0.101 Uiso 1 1 calc R U . . .
O18D O 0.5744(3) 0.1625(3) 0.7139(3) 0.158(4) Uani 1 1 d D U . . .
N21D N 0.3513(2) 0.08027(12) 0.60699(16) 0.063(2) Uani 1 1 d G U . . .
N22D N 0.3021(2) 0.08903(14) 0.58603(16) 0.071(2) Uani 1 1 d G U . . .
C23D C 0.2976(2) 0.12511(15) 0.58598(17) 0.064(3) Uani 1 1 d G U . . .
H23D H 0.2686 0.1379 0.5740 0.077 Uiso 1 1 calc R U . . .
C24D C 0.3439(3) 0.13865(11) 0.60690(18) 0.061(2) Uani 1 1 d G U . . .
H24D H 0.3514 0.1621 0.6114 0.073 Uiso 1 1 calc R U . . .
C25D C 0.3771(2) 0.11094(16) 0.61989(16) 0.059(2) Uani 1 1 d G U . . .
C26D C 0.2655(4) 0.0655(3) 0.5664(3) 0.075(3) Uani 1 1 d . U . . .
H26G H 0.2310 0.0754 0.5620 0.090 Uiso 1 1 calc R U . . .
H26H H 0.2666 0.0442 0.5793 0.090 Uiso 1 1 calc R U . . .
N31D N 0.0616(4) 0.0007(3) 0.3374(2) 0.127(3) Uani 1 1 d G U . . .
C32D C 0.0760(3) -0.0333(3) 0.3430(2) 0.137(4) Uani 1 1 d G U . . .
C33D C 0.0443(5) -0.0589(2) 0.3253(3) 0.151(5) Uani 1 1 d G U . . .
H33D H 0.0542 -0.0821 0.3292 0.181 Uiso 1 1 calc R U . . .
C34D C -0.0017(4) -0.0505(3) 0.3021(3) 0.165(5) Uani 1 1 d DG U . . .
C35D C -0.0161(3) -0.0165(3) 0.2965(2) 0.158(5) Uani 1 1 d G U . . .
H35D H -0.0475 -0.0108 0.2806 0.190 Uiso 1 1 calc R U . . .
C36D C 0.0155(4) 0.0091(2) 0.3141(3) 0.152(5) Uani 1 1 d G U . . .
H36D H 0.0057 0.0323 0.3103 0.182 Uiso 1 1 calc R U . . .
C37D C -0.0410(5) -0.0783(4) 0.2858(4) 0.188(6) Uiso 0.5 1 d D U P C 1
H37I H -0.0660 -0.0804 0.2985 0.225 Uiso 0.5 1 calc R U P C 1
H37J H -0.0596 -0.0713 0.2628 0.225 Uiso 0.5 1 calc R U P C 1
O38D O -0.0185(9) -0.1096(3) 0.2849(6) 0.178(9) Uiso 0.5 1 d D U P C 1
C37K C -0.0410(5) -0.0783(4) 0.2858(4) 0.188(6) Uiso 0.5 1 d . U P C 2
H37K H -0.0248 -0.1010 0.2910 0.225 Uiso 0.5 1 calc R U P C 2
H37L H -0.0697 -0.0773 0.2955 0.225 Uiso 0.5 1 calc R U P C 2
O38K O -0.0595(11) -0.0745(7) 0.2517(4) 0.239(12) Uiso 0.5 1 d D U P C 2
N41D N 0.1504(4) -0.01131(18) 0.3825(2) 0.105(3) Uani 1 1 d G U . . .
N42D N 0.1963(3) -0.0248(2) 0.4041(2) 0.110(3) Uani 1 1 d G U . . .
C43D C 0.1935(4) -0.0610(2) 0.4018(3) 0.130(4) Uani 1 1 d G U . . .
H43D H 0.2190 -0.0765 0.4136 0.156 Uiso 1 1 calc R U . . .
C44D C 0.1459(5) -0.06976(19) 0.3787(3) 0.133(4) Uani 1 1 d G U . . .
H44D H 0.1340 -0.0922 0.3724 0.160 Uiso 1 1 calc R U . . .
C45D C 0.1193(3) -0.0391(3) 0.3668(2) 0.129(4) Uani 1 1 d G U . . .
C46D C 0.2314(5) -0.0053(3) 0.4264(3) 0.095(3) Uani 1 1 d . U . . .
H46G H 0.2361 0.0159 0.4149 0.114 Uiso 1 1 calc R U . . .
H46H H 0.2643 -0.0177 0.4322 0.114 Uiso 1 1 calc R U . . .
C51D C 0.2752(2) 0.05694(13) 0.53317(13) 0.070(2) Uani 1 1 d G U . . .
C52D C 0.3175(2) 0.07073(13) 0.52614(16) 0.073(3) Uani 1 1 d G U . . .
H52D H 0.3394 0.0858 0.5416 0.088 Uiso 1 1 calc R U . . .
C53D C 0.32763(18) 0.06247(14) 0.49654(18) 0.076(3) Uani 1 1 d G U . . .
H53D H 0.3565 0.0719 0.4917 0.092 Uiso 1 1 calc R U . . .
C54D C 0.2955(2) 0.04041(14) 0.47398(14) 0.074(3) Uani 1 1 d G U . . .
H54D H 0.3025 0.0348 0.4537 0.088 Uiso 1 1 calc R U . . .
C55D C 0.25321(17) 0.02661(10) 0.48101(11) 0.074(2) Uani 1 1 d G U . . .
C56D C 0.24305(17) 0.03488(10) 0.51060(11) 0.072(2) Uani 1 1 d G U . . .
C61D C 0.2008(2) 0.02108(15) 0.51763(15) 0.073(3) Uani 1 1 d G U . . .
H61D H 0.1938 0.0267 0.5379 0.088 Uiso 1 1 calc R U . . .
C62D C 0.16863(19) -0.00098(15) 0.49507(19) 0.086(3) Uani 1 1 d G U . . .
H62D H 0.1397 -0.0104 0.4999 0.103 Uiso 1 1 calc R U . . .
C63D C 0.1788(2) -0.00925(14) 0.46547(17) 0.089(3) Uani 1 1 d G U . . .
H63D H 0.1568 -0.0243 0.4501 0.107 Uiso 1 1 calc R U . . .
C64D C 0.2211(2) 0.00455(14) 0.45844(13) 0.083(3) Uani 1 1 d G U . . .
N11E N 0.3642(2) 0.21886(15) 0.31100(15) 0.072(2) Uani 1 1 d G U . . .
C12E C 0.3519(2) 0.20903(17) 0.33948(17) 0.068(2) Uani 1 1 d G U . . .
C13E C 0.3795(3) 0.18334(17) 0.35973(14) 0.069(3) Uani 1 1 d G U . . .
H13E H 0.3711 0.1766 0.3792 0.083 Uiso 1 1 calc R U . . .
C14E C 0.4194(3) 0.16749(15) 0.35148(17) 0.075(3) Uani 1 1 d DG U . . .
C15E C 0.4317(2) 0.17732(18) 0.32300(19) 0.078(3) Uani 1 1 d G U . . .
H15E H 0.4590 0.1665 0.3174 0.093 Uiso 1 1 calc R U . . .
C16E C 0.4041(3) 0.20301(18) 0.30275(15) 0.079(3) Uani 1 1 d G U . . .
H16E H 0.4125 0.2097 0.2833 0.095 Uiso 1 1 calc R U . . .
C17E C 0.4501(4) 0.1404(3) 0.3754(3) 0.095(3) Uani 1 1 d D U . . .
H17K H 0.4656 0.1510 0.3975 0.114 Uiso 1 1 calc R U . . .
H17L H 0.4267 0.1223 0.3783 0.114 Uiso 1 1 calc R U . . .
O18E O 0.4882(4) 0.1258(2) 0.3645(2) 0.142(4) Uani 1 1 d D U . . .
N21E N 0.2823(2) 0.24869(16) 0.32168(14) 0.061(2) Uani 1 1 d G U . . .
N22E N 0.2402(2) 0.25905(16) 0.33248(16) 0.067(2) Uani 1 1 d G U . . .
C23E C 0.2427(3) 0.24115(19) 0.36231(17) 0.075(3) Uani 1 1 d G U . . .
H23E H 0.2193 0.2432 0.3749 0.090 Uiso 1 1 calc R U . . .
C24E C 0.2863(3) 0.21972(18) 0.36994(15) 0.071(3) Uani 1 1 d G U . . .
H24E H 0.2971 0.2049 0.3886 0.085 Uiso 1 1 calc R U . . .
C25E C 0.3108(2) 0.22438(17) 0.34483(18) 0.068(2) Uani 1 1 d G U . . .
C26E C 0.2066(4) 0.2853(3) 0.3162(3) 0.067(2) Uani 1 1 d . U . . .
H26I H 0.1724 0.2806 0.3186 0.080 Uiso 1 1 calc R U . . .
H26J H 0.2036 0.2848 0.2922 0.080 Uiso 1 1 calc R U . . .
N31E N 0.4544(3) -0.00366(15) 0.64932(19) 0.089(3) Uani 1 1 d G U . . .
C32E C 0.4457(3) -0.0176(2) 0.6776(2) 0.099(3) Uani 1 1 d G U . . .
C33E C 0.4772(4) -0.0434(2) 0.69507(17) 0.112(4) Uani 1 1 d G U . . .
H33E H 0.4712 -0.0529 0.7144 0.134 Uiso 1 1 calc R U . . .
C34E C 0.5175(3) -0.05509(19) 0.6844(2) 0.114(4) Uani 1 1 d DG U . . .
C35E C 0.5262(3) -0.0411(2) 0.6561(2) 0.114(4) Uani 1 1 d G U . . .
H35E H 0.5538 -0.0491 0.6488 0.137 Uiso 1 1 calc R U . . .
C36E C 0.4947(3) -0.01539(19) 0.63860(17) 0.101(3) Uani 1 1 d G U . . .
H36E H 0.5007 -0.0058 0.6193 0.121 Uiso 1 1 calc R U . . .
C37E C 0.5564(5) -0.0811(4) 0.7049(3) 0.143(5) Uiso 1 1 d D U . . .
H37M H 0.5470 -0.1042 0.6958 0.171 Uiso 1 1 calc R U . . .
H37N H 0.5906 -0.0757 0.7030 0.171 Uiso 1 1 calc R U . . .
O38E O 0.5580(5) -0.0805(3) 0.7384(2) 0.171(5) Uiso 1 1 d D U . . .
N41E N 0.3736(3) 0.0206(2) 0.66616(18) 0.097(3) Uani 1 1 d G U . . .
N42E N 0.3329(3) 0.0272(2) 0.6797(2) 0.115(3) Uani 1 1 d G U . . .
C43E C 0.3402(4) 0.0067(3) 0.7086(2) 0.133(4) Uani 1 1 d G U . . .
H43E H 0.3185 0.0060 0.7225 0.159 Uiso 1 1 calc R U . . .
C44E C 0.3854(4) -0.0126(2) 0.7129(2) 0.130(4) Uani 1 1 d G U . . .
H44E H 0.3994 -0.0285 0.7303 0.156 Uiso 1 1 calc R U . . .
C45E C 0.4061(3) -0.0040(2) 0.6867(2) 0.106(3) Uani 1 1 d G U . . .
C46E C 0.1995(5) 0.4453(3) 0.3316(3) 0.093(3) Uani 1 1 d . U . . .
H46I H 0.2083 0.4447 0.3562 0.111 Uiso 1 1 calc R U . . .
H46J H 0.2315 0.4497 0.3259 0.111 Uiso 1 1 calc R U . . .
C51E C 0.2233(2) 0.32112(11) 0.32975(15) 0.067(2) Uani 1 1 d G U . . .
C52E C 0.2708(2) 0.32482(15) 0.35314(15) 0.077(3) Uani 1 1 d G U . . .
H52E H 0.2914 0.3053 0.3610 0.093 Uiso 1 1 calc R U . . .
C53E C 0.28818(17) 0.35705(17) 0.36501(14) 0.079(3) Uani 1 1 d G U . . .
H53E H 0.3206 0.3596 0.3810 0.094 Uiso 1 1 calc R U . . .
C54E C 0.25810(19) 0.38557(14) 0.35349(14) 0.076(3) Uani 1 1 d G U . . .
H54E H 0.2700 0.4076 0.3616 0.091 Uiso 1 1 calc R U . . .
C55E C 0.21063(17) 0.38187(11) 0.33010(11) 0.070(3) Uani 1 1 d G U . . .
C56E C 0.19324(16) 0.34964(11) 0.31823(11) 0.073(3) Uani 1 1 d G U . . .
C61E C 0.14577(18) 0.34594(15) 0.29484(13) 0.074(3) Uani 1 1 d G U . . .
H61E H 0.1339 0.3239 0.2867 0.089 Uiso 1 1 calc R U . . .
C62E C 0.11568(18) 0.37447(19) 0.28332(14) 0.083(3) Uani 1 1 d G U . . .
H62E H 0.0832 0.3719 0.2673 0.100 Uiso 1 1 calc R U . . .
C63E C 0.1331(2) 0.40669(16) 0.29519(16) 0.090(3) Uani 1 1 d G U . . .
H63E H 0.1125 0.4262 0.2873 0.108 Uiso 1 1 calc R U . . .
C64E C 0.1805(2) 0.41039(12) 0.31858(16) 0.080(3) Uani 1 1 d G U . . .
N11F N 0.3590(3) 0.2635(2) 0.24550(19) 0.094(3) Uani 1 1 d G U . . .
C12F C 0.3414(3) 0.2423(2) 0.2180(2) 0.101(3) Uani 1 1 d G U . . .
C13F C 0.3677(4) 0.2402(2) 0.1944(2) 0.135(4) Uani 1 1 d G U . . .
H13F H 0.3556 0.2257 0.1756 0.162 Uiso 1 1 calc R U . . .
C14F C 0.4117(4) 0.2594(3) 0.1983(2) 0.158(4) Uani 1 1 d DG U . . .
C15F C 0.4293(3) 0.2806(3) 0.2258(3) 0.144(4) Uani 1 1 d G U . . .
H15F H 0.4593 0.2937 0.2285 0.173 Uiso 1 1 calc R U . . .
C16F C 0.4030(3) 0.2827(2) 0.2494(2) 0.117(4) Uani 1 1 d G U . . .
H16F H 0.4150 0.2972 0.2682 0.140 Uiso 1 1 calc R U . . .
C17F C 0.4438(6) 0.2588(5) 0.1740(4) 0.220(7) Uiso 1 1 d D U . . .
H17M H 0.4601 0.2813 0.1742 0.264 Uiso 1 1 calc R U . . .
H17N H 0.4712 0.2416 0.1816 0.264 Uiso 1 1 calc R U . . .
O18F O 0.4152(11) 0.2512(7) 0.1417(4) 0.416(15) Uiso 1 1 d D U . . .
N21F N 0.2803(3) 0.22466(18) 0.24410(15) 0.076(2) Uani 1 1 d G U . . .
N22F N 0.2377(3) 0.20239(19) 0.23678(18) 0.083(2) Uani 1 1 d G U . . .
C23F C 0.2323(3) 0.1874(2) 0.2052(2) 0.099(3) Uani 1 1 d G U . . .
H23F H 0.2069 0.1714 0.1941 0.119 Uiso 1 1 calc R U . . .
C24F C 0.2716(4) 0.2004(2) 0.19294(17) 0.105(3) Uani 1 1 d G U . . .
H24F H 0.2771 0.1946 0.1723 0.125 Uiso 1 1 calc R U . . .
C25F C 0.3013(3) 0.2234(2) 0.2170(2) 0.091(3) Uani 1 1 d G U . . .
C26F C 0.2115(4) 0.1945(3) 0.2604(3) 0.072(3) Uani 1 1 d . U . . .
H26K H 0.1767 0.1866 0.2484 0.086 Uiso 1 1 calc R U . . .
H26L H 0.2083 0.2155 0.2728 0.086 Uiso 1 1 calc R U . . .
N31F N 0.0840(3) 0.03870(18) 0.40778(14) 0.080(2) Uani 1 1 d G U . . .
C32F C 0.1071(2) 0.06153(16) 0.43302(18) 0.070(2) Uani 1 1 d G U . . .
C33F C 0.0883(3) 0.06555(16) 0.46011(15) 0.069(3) Uani 1 1 d G U . . .
H33F H 0.1042 0.0811 0.4774 0.083 Uiso 1 1 calc R U . . .
C34F C 0.0463(3) 0.04674(19) 0.46194(16) 0.076(3) Uani 1 1 d DG U . . .
C35F C 0.0232(2) 0.02392(18) 0.4367(2) 0.090(3) Uani 1 1 d G U . . .
H35F H -0.0055 0.0111 0.4379 0.108 Uiso 1 1 calc R U . . .
C36F C 0.0420(3) 0.01990(17) 0.40961(17) 0.088(3) Uani 1 1 d G U . . .
H36F H 0.0262 0.0043 0.3924 0.106 Uiso 1 1 calc R U . . .
C37F C 0.0275(4) 0.0523(3) 0.4926(2) 0.084(3) Uani 1 1 d D U . . .
H37O H 0.0554 0.0468 0.5129 0.101 Uiso 1 1 calc R U . . .
H37P H 0.0187 0.0767 0.4937 0.101 Uiso 1 1 calc R U . . .
O38F O -0.0147(3) 0.03253(19) 0.4919(2) 0.098(3) Uani 1 1 d D U . . .
N41F N 0.1686(2) 0.07208(15) 0.40291(15) 0.067(2) Uani 1 1 d G U . . .
N42F N 0.2148(2) 0.09043(17) 0.40804(16) 0.071(2) Uani 1 1 d G U . . .
C43F C 0.2250(2) 0.10790(16) 0.43893(17) 0.067(2) Uani 1 1 d G U . . .
H43F H 0.2535 0.1221 0.4486 0.080 Uiso 1 1 calc R U . . .
C44F C 0.1850(3) 0.10034(18) 0.45290(14) 0.066(2) Uani 1 1 d G U . . .
H44F H 0.1821 0.1086 0.4735 0.080 Uiso 1 1 calc R U . . .
C45F C 0.1502(2) 0.07820(17) 0.43064(19) 0.068(2) Uani 1 1 d G U . . .
C46F C 0.2411(4) 0.0950(3) 0.3844(3) 0.074(3) Uani 1 1 d . U . . .
H46K H 0.2388 0.0737 0.3713 0.089 Uiso 1 1 calc R U . . .
H46L H 0.2775 0.0992 0.3961 0.089 Uiso 1 1 calc R U . . .
C51F C 0.2388(2) 0.16657(13) 0.28568(12) 0.068(2) Uani 1 1 d G U . . .
C52F C 0.2805(2) 0.14856(16) 0.28224(14) 0.071(3) Uani 1 1 d G U . . .
H52F H 0.2942 0.1539 0.2646 0.086 Uiso 1 1 calc R U . . .
C53F C 0.30213(19) 0.12278(15) 0.30467(16) 0.077(3) Uani 1 1 d G U . . .
H53F H 0.3307 0.1105 0.3023 0.093 Uiso 1 1 calc R U . . .
C54F C 0.28201(19) 0.11500(13) 0.33053(14) 0.069(3) Uani 1 1 d G U . . .
H54F H 0.2968 0.0974 0.3459 0.083 Uiso 1 1 calc R U . . .
C55F C 0.24027(15) 0.13300(10) 0.33397(10) 0.067(2) Uani 1 1 d G U . . .
C56F C 0.21864(16) 0.15879(10) 0.31154(10) 0.066(2) Uani 1 1 d G U . . .
C61F C 0.17689(19) 0.17679(13) 0.31498(14) 0.068(3) Uani 1 1 d G U . . .
H61F H 0.1621 0.1944 0.2996 0.082 Uiso 1 1 calc R U . . .
C62F C 0.15678(19) 0.16901(15) 0.34084(16) 0.081(3) Uani 1 1 d G U . . .
H62F H 0.1282 0.1813 0.3432 0.097 Uiso 1 1 calc R U . . .
C63F C 0.1784(2) 0.14323(16) 0.36327(14) 0.076(3) Uani 1 1 d G U . . .
H63F H 0.1647 0.1379 0.3810 0.091 Uiso 1 1 calc R U . . .
C64F C 0.2201(2) 0.12522(14) 0.35984(12) 0.070(2) Uani 1 1 d G U . . .
B11S B 0.3672(3) 0.37995(19) 0.45472(19) 0.082(4) Uiso 1 1 d D . . . .
F12S F 0.3933(3) 0.37061(17) 0.43226(17) 0.120(3) Uiso 1 1 d D . . . .
F13S F 0.3579(3) 0.41517(16) 0.45220(18) 0.124(3) Uiso 1 1 d D . . . .
F14S F 0.3977(3) 0.37238(17) 0.48681(16) 0.119(3) Uiso 1 1 d D . . . .
F15S F 0.3215(2) 0.36247(17) 0.44797(17) 0.117(3) Uiso 1 1 d D . . . .
B21S B 0.3761(3) 0.1342(2) 0.4449(2) 0.132(7) Uiso 1 1 d D . . . .
F22S F 0.3385(3) 0.13526(17) 0.46092(17) 0.110(2) Uiso 1 1 d D . . . .
F23S F 0.3873(4) 0.1670(2) 0.4363(2) 0.185(4) Uiso 1 1 d D . . . .
F24S F 0.3611(3) 0.1136(2) 0.41673(19) 0.148(3) Uiso 1 1 d D . . . .
F25S F 0.4210(3) 0.1206(2) 0.4667(2) 0.185(4) Uiso 1 1 d D . . . .
B31S B 0.4168(4) 0.2403(2) 0.6556(2) 0.143(8) Uiso 1 1 d D . . . .
F32S F 0.4433(4) 0.2221(3) 0.6390(3) 0.197(5) Uiso 1 1 d D . . . .
F33S F 0.4436(4) 0.2690(3) 0.6675(3) 0.224(5) Uiso 1 1 d D . . . .
F34S F 0.4118(4) 0.2216(3) 0.6815(2) 0.200(5) Uiso 1 1 d D . . . .
F35S F 0.3709(4) 0.2491(3) 0.6353(3) 0.192(4) Uiso 1 1 d D . . . .
B41S B 0.8819(3) 0.1251(2) 0.2984(2) 0.125(7) Uiso 1 1 d D . . . .
F42S F 0.9092(4) 0.1531(2) 0.2949(3) 0.211(5) Uiso 1 1 d D . . . .
F43S F 0.9061(3) 0.0965(2) 0.2922(2) 0.148(3) Uiso 1 1 d D . . . .
F44S F 0.8789(3) 0.1242(2) 0.3303(2) 0.173(4) Uiso 1 1 d D . . . .
F45S F 0.8336(3) 0.1259(2) 0.2770(2) 0.191(4) Uiso 1 1 d D . . . .
B51S B 0.8731(4) 0.4409(3) 0.4525(3) 0.072(8) Uiso 0.5 1 d D . P . .
F52S F 0.9182(4) 0.4456(3) 0.4750(3) 0.096(4) Uiso 0.5 1 d D . P . .
F53S F 0.8437(6) 0.4222(4) 0.4656(4) 0.192(9) Uiso 0.5 1 d D . P . .
F54S F 0.8797(4) 0.4247(3) 0.4263(3) 0.073(3) Uiso 0.5 1 d D . P . .
F55S F 0.8508(6) 0.4708(4) 0.4435(4) 0.180(8) Uiso 0.5 1 d D . P . .
P11G P 0.33604(13) 0.24977(8) 0.51870(8) 0.0793(10) Uiso 1 1 d D U . . .
O12G O 0.3905(2) 0.24941(14) 0.52019(15) 0.0615(19) Uiso 1 1 d D U . . .
O13G O 0.3205(6) 0.2241(3) 0.5435(3) 0.178(9) Uiso 0.6667 1 d D U P D 1
C13G C 0.3357(15) 0.2359(9) 0.5768(6) 0.245(18) Uiso 0.6667 1 d D U P D 1
H13G H 0.3255 0.2194 0.5911 0.367 Uiso 0.6667 1 calc R U P D 1
H13H H 0.3728 0.2387 0.5843 0.367 Uiso 0.6667 1 calc R U P D 1
H13I H 0.3195 0.2580 0.5779 0.367 Uiso 0.6667 1 calc R U P D 1
O14G O 0.2975(3) 0.2402(3) 0.48376(19) 0.070(3) Uiso 0.6667 1 d D U P D 1
C14G C 0.3069(5) 0.2096(3) 0.4684(3) 0.051(4) Uiso 0.6667 1 d D U P D 1
H14A H 0.2806 0.2066 0.4471 0.077 Uiso 0.6667 1 calc R U P D 1
H14B H 0.3404 0.2110 0.4646 0.077 Uiso 0.6667 1 calc R U P D 1
H14C H 0.3063 0.1902 0.4830 0.077 Uiso 0.6667 1 calc R U P D 1
O15G O 0.3153(4) 0.2857(2) 0.5266(3) 0.070(3) Uiso 0.6667 1 d D U P D 1
C15G C 0.3155(5) 0.3131(3) 0.5024(3) 0.052(4) Uiso 0.6667 1 d D U P D 1
H15G H 0.3022 0.3342 0.5092 0.079 Uiso 0.6667 1 calc R U P D 1
H15H H 0.3505 0.3169 0.5018 0.079 Uiso 0.6667 1 calc R U P D 1
H15I H 0.2941 0.3063 0.4802 0.079 Uiso 0.6667 1 calc R U P D 1
C23G C 0.3263(11) 0.2275(7) 0.5548(5) 0.042(8) Uiso 0.3333 1 d D U P D 2
H23A H 0.2901 0.2280 0.5534 0.063 Uiso 0.3333 1 calc R U P D 2
H23B H 0.3376 0.2038 0.5549 0.063 Uiso 0.3333 1 calc R U P D 2
H23G H 0.3461 0.2389 0.5753 0.063 Uiso 0.3333 1 calc R U P D 2
C24G C 0.2987(12) 0.2274(9) 0.4809(6) 0.27(4) Uiso 0.3333 1 d D U P D 2
H24G H 0.2626 0.2276 0.4799 0.410 Uiso 0.3333 1 calc R U P D 2
H24H H 0.3030 0.2389 0.4612 0.410 Uiso 0.3333 1 calc R U P D 2
H24I H 0.3105 0.2038 0.4815 0.410 Uiso 0.3333 1 calc R U P D 2
C25G C 0.3123(13) 0.2931(5) 0.5176(9) 0.18(3) Uiso 0.3333 1 d D U P D 2
H25C H 0.2762 0.2926 0.5166 0.267 Uiso 0.3333 1 calc R U P D 2
H25D H 0.3317 0.3053 0.5377 0.267 Uiso 0.3333 1 calc R U P D 2
H25E H 0.3161 0.3049 0.4979 0.267 Uiso 0.3333 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N22B 2.146(5) . ?
Co1 N22A 2.146(5) . ?
Co1 N21C 2.151(4) . ?
Co1 N11A 2.161(6) . ?
Co1 N11B 2.178(5) . ?
Co1 N11C 2.180(5) . ?
Co2 N41B 2.137(6) . ?
Co2 N11E 2.137(5) . ?
Co2 N31B 2.143(4) . ?
Co2 N21F 2.159(6) . ?
Co2 N21E 2.171(5) . ?
Co2 N11F 2.195(6) . ?
Co3 N31A 2.141(5) . ?
Co3 N11D 2.147(5) . ?
Co3 N21D 2.173(5) . ?
Co3 N41E 2.177(7) . ?
Co3 N41A 2.186(6) . ?
Co3 N31E 2.209(5) . ?
Co4 N41C 2.117(6) 7_556 ?
Co4 N41D 2.124(7) . ?
Co4 N31C 2.136(6) 7_556 ?
Co4 N31F 2.146(5) . ?
Co4 N41F 2.186(5) . ?
Co4 N31D 2.215(7) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C23A 1.341(7) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C17A 1.535(8) . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A O18A 1.381(9) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
N21A C26A 1.401(10) . ?
N21A N22A 1.4200 . ?
N21A C25A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.529(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C45A 1.362(8) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C37A 1.535(8) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A O38A 1.386(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C46A 1.371(11) . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C46A C64A 1.557(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C64A 1.3900 . ?
C56A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C23B 1.378(8) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B C17I 1.544(8) . ?
C14B C17B 1.544(8) . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B O18B 1.385(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17I O18I 1.379(8) . ?
C17I H17E 0.9900 . ?
C17I H17F 0.9900 . ?
N21B C26B 1.382(10) . ?
N21B N22B 1.4200 . ?
N21B C25B 1.4200 . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.552(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C45B 1.366(7) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B C37I 1.529(7) . ?
C34B C37B 1.529(7) . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B O38B 1.387(8) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37I O38I 1.390(8) . ?
C37I H37E 0.9900 . ?
C37I H37F 0.9900 . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N42B C46B 1.383(11) . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C46B C64B 1.515(12) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C64B 1.3900 . ?
C56B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C25C 1.360(6) . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C C17C 1.539(8) . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C O18C 1.374(8) . ?
C17C H17G 0.9900 . ?
C17C H17H 0.9900 . ?
N21C N22C 1.4200 . ?
N21C C25C 1.4200 . ?
N22C C26C 1.388(10) . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C26C C51C 1.510(11) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
N31C Co4 2.137(6) 7_556 ?
C32C C33C 1.3900 . ?
C32C C45C 1.396(8) . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C C37C 1.535(8) . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
C37C O38C 1.388(8) . ?
C37C H37G 0.9900 . ?
C37C H37H 0.9900 . ?
N41C N42C 1.4200 . ?
N41C C45C 1.4200 . ?
N41C Co4 2.117(6) 7_556 ?
N42C C46C 1.410(14) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C43C H43C 0.9500 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C46C C64C 1.458(14) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C52C C53C 1.3900 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.3900 . ?
C53C H53C 0.9500 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C C56C 1.3900 . ?
C55C C64C 1.3900 . ?
C56C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C25D 1.356(7) . ?
C12D C13D 1.3900 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D C17D 1.523(7) . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D O18D 1.379(8) . ?
C17D H17I 0.9900 . ?
C17D H17J 0.9900 . ?
N21D C25D 1.4200 . ?
N21D N22D 1.4200 . ?
N22D C23D 1.4200 . ?
N22D C26D 1.431(11) . ?
C23D C24D 1.4200 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C26D C51D 1.534(12) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C45D 1.331(11) . ?
C32D C33D 1.3900 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D C37K 1.544(8) . ?
C34D C37D 1.544(8) . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C37D O38D 1.380(9) . ?
C37D H37I 0.9900 . ?
C37D H37J 0.9900 . ?
C37K O38K 1.382(9) . ?
C37K H37K 0.9900 . ?
C37K H37L 0.9900 . ?
N41D N42D 1.4200 . ?
N41D C45D 1.4200 . ?
N42D C46D 1.364(13) . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C43D H43D 0.9500 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C46D C64D 1.507(13) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.3900 . ?
C53D H53D 0.9500 . ?
C54D C55D 1.3900 . ?
C54D H54D 0.9500 . ?
C55D C56D 1.3900 . ?
C55D C64D 1.3900 . ?
C56D C61D 1.3900 . ?
C61D C62D 1.3900 . ?
C61D H61D 0.9500 . ?
C62D C63D 1.3900 . ?
C62D H62D 0.9500 . ?
C63D C64D 1.3900 . ?
C63D H63D 0.9500 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C25E 1.357(7) . ?
C12E C13E 1.3900 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E C17E 1.533(7) . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
C17E O18E 1.385(8) . ?
C17E H17K 0.9900 . ?
C17E H17L 0.9900 . ?
N21E C25E 1.4200 . ?
N21E N22E 1.4200 . ?
N22E C26E 1.417(11) . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C23E H23E 0.9500 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C26E C51E 1.534(11) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C45E 1.365(9) . ?
C32E C33E 1.3900 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E C37E 1.543(8) . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E H36E 0.9500 . ?
C37E O38E 1.391(8) . ?
C37E H37M 0.9900 . ?
C37E H37N 0.9900 . ?
N41E N42E 1.4200 . ?
N41E C45E 1.4200 . ?
N42E C46E 1.390(12) 7_556 ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C43E H43E 0.9500 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C46E N42E 1.39(7) 7_556 ?
C46E C64E 1.507(13) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.3900 . ?
C51E C56E 1.3900 . ?
C52E C53E 1.3900 . ?
C52E H52E 0.9500 . ?
C53E C54E 1.3900 . ?
C53E H53E 0.9500 . ?
C54E C55E 1.3900 . ?
C54E H54E 0.9500 . ?
C55E C56E 1.3900 . ?
C55E C64E 1.3900 . ?
C56E C61E 1.3900 . ?
C61E C62E 1.3900 . ?
C61E H61E 0.9500 . ?
C62E C63E 1.3900 . ?
C62E H62E 0.9500 . ?
C63E C64E 1.3900 . ?
C63E H63E 0.9500 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C25F 1.318(9) . ?
C12F C13F 1.3900 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F C17F 1.538(8) . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C17F O18F 1.382(9) . ?
C17F H17M 0.9900 . ?
C17F H17N 0.9900 . ?
N21F N22F 1.4200 . ?
N21F C25F 1.4200 . ?
N22F C23F 1.4200 . ?
N22F C26F 1.422(11) . ?
C23F C24F 1.4200 . ?
C23F H23F 0.9500 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C26F C51F 1.555(11) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C45F 1.381(7) . ?
C32F C33F 1.3900 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F C37F 1.537(7) . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F H36F 0.9500 . ?
C37F O38F 1.390(7) . ?
C37F H37O 0.9900 . ?
C37F H37P 0.9900 . ?
N41F C45F 1.4200 . ?
N41F N42F 1.4200 . ?
N42F C46F 1.400(11) . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C43F H43F 0.9500 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C46F C64F 1.565(11) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.3900 . ?
C51F C56F 1.3900 . ?
C52F C53F 1.3900 . ?
C52F H52F 0.9500 . ?
C53F C54F 1.3900 . ?
C53F H53F 0.9500 . ?
C54F C55F 1.3900 . ?
C54F H54F 0.9500 . ?
C55F C64F 1.3900 . ?
C55F C56F 1.3900 . ?
C56F C61F 1.3900 . ?
C61F C62F 1.3900 . ?
C61F H61F 0.9500 . ?
C62F C63F 1.3900 . ?
C62F H62F 0.9500 . ?
C63F C64F 1.3900 . ?
C63F H63F 0.9500 . ?
B11S F15S 1.385(7) . ?
B11S F12S 1.393(7) . ?
B11S F14S 1.393(7) . ?
B11S F13S 1.402(7) . ?
B21S F24S 1.390(8) . ?
B21S F22S 1.391(8) . ?
B21S F23S 1.393(8) . ?
B21S F25S 1.406(8) . ?
B31S F35S 1.342(8) . ?
B31S F32S 1.351(8) . ?
B31S F34S 1.352(8) . ?
B31S F33S 1.354(9) . ?
B41S F42S 1.364(8) . ?
B41S F44S 1.366(8) . ?
B41S F45S 1.367(8) . ?
B41S F43S 1.367(8) . ?
B51S F55S 1.324(10) . ?
B51S F54S 1.325(10) . ?
B51S F53S 1.327(10) . ?
B51S F52S 1.330(10) . ?
P11G O12G 1.480(7) . ?
P11G O14G 1.581(7) . ?
P11G O15G 1.591(7) . ?
P11G O13G 1.597(7) . ?
P11G C25G 1.817(9) . ?
P11G C23G 1.835(9) . ?
P11G C24G 1.838(9) . ?
O13G C13G 1.41(2) . ?
C13G H13G 0.9800 . ?
C13G H13H 0.9800 . ?
C13G H13I 0.9800 . ?
O14G C14G 1.422(14) . ?
C14G H14A 0.9800 . ?
C14G H14B 0.9800 . ?
C14G H14C 0.9800 . ?
O15G C15G 1.479(15) . ?
C15G H15G 0.9800 . ?
C15G H15H 0.9800 . ?
C15G H15I 0.9800 . ?
C23G H23A 0.9800 . ?
C23G H23B 0.9800 . ?
C23G H23G 0.9800 . ?
C24G H24G 0.9800 . ?
C24G H24H 0.9800 . ?
C24G H24I 0.9800 . ?
C25G H25C 0.9800 . ?
C25G H25D 0.9800 . ?
C25G H25E 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
N22B Co1 N22A 100.4(2) . . ?
N22B Co1 N21C 102.6(3) . . ?
N22A Co1 N21C 102.5(2) . . ?
N22B Co1 N11A 167.4(3) . . ?
N22A Co1 N11A 75.5(3) . . ?
N21C Co1 N11A 90.0(2) . . ?
N22B Co1 N11B 76.2(3) . . ?
N22A Co1 N11B 88.3(2) . . ?
N21C Co1 N11B 169.2(2) . . ?
N11A Co1 N11B 91.6(3) . . ?
N22B Co1 N11C 89.1(2) . . ?
N22A Co1 N11C 170.4(3) . . ?
N21C Co1 N11C 75.2(2) . . ?
N11A Co1 N11C 95.1(3) . . ?
N11B Co1 N11C 94.0(2) . . ?
N41B Co2 N11E 100.5(3) . . ?
N41B Co2 N31B 76.9(3) . . ?
N11E Co2 N31B 174.0(3) . . ?
N41B Co2 N21F 161.2(3) . . ?
N11E Co2 N21F 91.3(3) . . ?
N31B Co2 N21F 92.6(3) . . ?
N41B Co2 N21E 94.5(3) . . ?
N11E Co2 N21E 77.2(2) . . ?
N31B Co2 N21E 97.5(2) . . ?
N21F Co2 N21E 102.5(3) . . ?
N41B Co2 N11F 89.6(3) . . ?
N11E Co2 N11F 96.3(3) . . ?
N31B Co2 N11F 89.1(3) . . ?
N21F Co2 N11F 74.4(3) . . ?
N21E Co2 N11F 172.9(3) . . ?
N31A Co3 N11D 172.1(3) . . ?
N31A Co3 N21D 97.3(2) . . ?
N11D Co3 N21D 77.1(2) . . ?
N31A Co3 N41E 94.9(3) . . ?
N11D Co3 N41E 91.6(3) . . ?
N21D Co3 N41E 100.1(3) . . ?
N31A Co3 N41A 76.4(3) . . ?
N11D Co3 N41A 98.6(3) . . ?
N21D Co3 N41A 96.9(2) . . ?
N41E Co3 N41A 161.7(3) . . ?
N31A Co3 N31E 92.3(3) . . ?
N11D Co3 N31E 93.6(3) . . ?
N21D Co3 N31E 169.8(3) . . ?
N41E Co3 N31E 75.8(3) . . ?
N41A Co3 N31E 88.4(3) . . ?
N41C Co4 N41D 160.4(4) 7_556 . ?
N41C Co4 N31C 78.2(3) 7_556 7_556 ?
N41D Co4 N31C 90.5(3) . 7_556 ?
N41C Co4 N31F 101.0(3) 7_556 . ?
N41D Co4 N31F 92.1(3) . . ?
N31C Co4 N31F 173.2(3) 7_556 . ?
N41C Co4 N41F 93.8(3) 7_556 . ?
N41D Co4 N41F 103.3(3) . . ?
N31C Co4 N41F 95.2(3) 7_556 . ?
N31F Co4 N41F 78.0(3) . . ?
N41C Co4 N31D 88.9(4) 7_556 . ?
N41D Co4 N31D 75.4(4) . . ?
N31C Co4 N31D 92.2(3) 7_556 . ?
N31F Co4 N31D 94.5(3) . . ?
N41F Co4 N31D 172.5(3) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Co1 115.3(4) . . ?
C16A N11A Co1 124.2(4) . . ?
C23A C12A N11A 115.6(6) . . ?
C23A C12A C13A 124.4(6) . . ?
N11A C12A C13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C17A 126.0(9) . . ?
C13A C14A C17A 114.0(9) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
N11A C16A H16A 120.0 . . ?
O18A C17A C14A 112.0(8) . . ?
O18A C17A H17A 109.2 . . ?
C14A C17A H17A 109.2 . . ?
O18A C17A H17B 109.2 . . ?
C14A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
C26A N21A N22A 122.3(6) . . ?
C26A N21A C25A 129.5(6) . . ?
N22A N21A C25A 108.0 . . ?
C23A N22A N21A 108.0 . . ?
C23A N22A Co1 112.8(4) . . ?
N21A N22A Co1 138.7(4) . . ?
C12A C23A N22A 119.3(6) . . ?
C12A C23A C24A 132.6(6) . . ?
N22A C23A C24A 108.0 . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A H24A 126.0 . . ?
C25A C24A H24A 126.0 . . ?
C24A C25A N21A 108.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C25A H25A 126.0 . . ?
N21A C26A C51A 114.1(7) . . ?
N21A C26A H26A 108.7 . . ?
C51A C26A H26A 108.7 . . ?
N21A C26A H26B 108.7 . . ?
C51A C26A H26B 108.7 . . ?
H26A C26A H26B 107.6 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Co3 115.4(5) . . ?
C36A N31A Co3 124.5(5) . . ?
C45A C32A N31A 117.5(7) . . ?
C45A C32A C33A 122.5(7) . . ?
N31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A C37A 118.2(7) . . ?
C35A C34A C37A 121.8(7) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N31A C36A H36A 120.0 . . ?
O38A C37A C34A 112.0(8) . . ?
O38A C37A H37A 109.2 . . ?
C34A C37A H37A 109.2 . . ?
O38A C37A H37B 109.2 . . ?
C34A C37A H37B 109.2 . . ?
H37A C37A H37B 107.9 . . ?
C45A N41A N42A 108.0 . . ?
C45A N41A Co3 112.5(4) . . ?
N42A N41A Co3 138.7(4) . . ?
C46A N42A C43A 128.0(7) . . ?
C46A N42A N41A 123.5(7) . . ?
C43A N42A N41A 108.0 . . ?
C44A C43A N42A 108.0 . . ?
C44A C43A H43A 126.0 . . ?
N42A C43A H43A 126.0 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
C32A C45A C44A 133.5(7) . . ?
C32A C45A N41A 118.2(7) . . ?
C44A C45A N41A 108.0 . . ?
N42A C46A C64A 113.8(8) . . ?
N42A C46A H46A 108.8 . . ?
C64A C46A H46A 108.8 . . ?
N42A C46A H46B 108.8 . . ?
C64A C46A H46B 108.8 . . ?
H46A C46A H46B 107.7 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C26A 120.7(4) . . ?
C56A C51A C26A 119.3(4) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C64A 120.0 . . ?
C54A C55A C64A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C61A C56A C51A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C56A C61A C62A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C55A 120.0 . . ?
C63A C64A C46A 118.3(5) . . ?
C55A C64A C46A 121.7(5) . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Co1 114.9(4) . . ?
C16B N11B Co1 125.0(4) . . ?
C23B C12B N11B 115.7(6) . . ?
C23B C12B C13B 124.3(6) . . ?
N11B C12B C13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C17I 118.7(7) . . ?
C15B C14B C17I 121.2(7) . . ?
C13B C14B C17B 118.7(7) . . ?
C15B C14B C17B 121.2(7) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N11B C16B H16B 120.0 . . ?
O18B C17B C14B 111.9(8) . . ?
O18B C17B H17C 109.2 . . ?
C14B C17B H17C 109.2 . . ?
O18B C17B H17D 109.2 . . ?
C14B C17B H17D 109.2 . . ?
H17C C17B H17D 107.9 . . ?
O18I C17I C14B 112.1(8) . . ?
O18I C17I H17E 109.2 . . ?
C14B C17I H17E 109.2 . . ?
O18I C17I H17F 109.2 . . ?
C14B C17I H17F 109.2 . . ?
H17E C17I H17F 107.9 . . ?
C26B N21B N22B 120.8(6) . . ?
C26B N21B C25B 131.1(6) . . ?
N22B N21B C25B 108.0 . . ?
N21B N22B C23B 108.0 . . ?
N21B N22B Co1 138.6(4) . . ?
C23B N22B Co1 112.9(4) . . ?
C12B C23B N22B 118.8(6) . . ?
C12B C23B C24B 132.8(6) . . ?
N22B C23B C24B 108.0 . . ?
C25B C24B C23B 108.0 . . ?
C25B C24B H24B 126.0 . . ?
C23B C24B H24B 126.0 . . ?
C24B C25B N21B 108.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C25B H25B 126.0 . . ?
N21B C26B C51B 115.6(7) . . ?
N21B C26B H26C 108.4 . . ?
C51B C26B H26C 108.4 . . ?
N21B C26B H26D 108.4 . . ?
C51B C26B H26D 108.4 . . ?
H26C C26B H26D 107.4 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Co2 115.1(4) . . ?
C36B N31B Co2 124.9(4) . . ?
C45B C32B N31B 116.3(6) . . ?
C45B C32B C33B 123.6(6) . . ?
N31B C32B C33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B C37I 120.0(5) . . ?
C35B C34B C37I 119.9(5) . . ?
C33B C34B C37B 120.0(5) . . ?
C35B C34B C37B 119.9(5) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
N31B C36B H36B 120.0 . . ?
O38B C37B C34B 112.9(7) . . ?
O38B C37B H37C 109.0 . . ?
C34B C37B H37C 109.0 . . ?
O38B C37B H37D 109.0 . . ?
C34B C37B H37D 109.0 . . ?
H37C C37B H37D 107.8 . . ?
O38I C37I C34B 112.4(7) . . ?
O38I C37I H37E 109.1 . . ?
C34B C37I H37E 109.1 . . ?
O38I C37I H37F 109.1 . . ?
C34B C37I H37F 109.1 . . ?
H37E C37I H37F 107.8 . . ?
N42B N41B C45B 108.0 . . ?
N42B N41B Co2 138.5(4) . . ?
C45B N41B Co2 113.0(4) . . ?
C46B N42B N41B 123.5(7) . . ?
C46B N42B C43B 128.2(8) . . ?
N41B N42B C43B 108.0 . . ?
C44B C43B N42B 108.0 . . ?
C44B C43B H43B 126.0 . . ?
N42B C43B H43B 126.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H44B 126.0 . . ?
C45B C44B H44B 126.0 . . ?
C32B C45B N41B 118.6(6) . . ?
C32B C45B C44B 133.3(6) . . ?
N41B C45B C44B 108.0 . . ?
N42B C46B C64B 117.2(9) . . ?
N42B C46B H46C 108.0 . . ?
C64B C46B H46C 108.0 . . ?
N42B C46B H46D 108.0 . . ?
C64B C46B H46D 108.0 . . ?
H46C C46B H46D 107.2 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C26B 118.9(4) . . ?
C56B C51B C26B 121.1(4) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B C64B 120.0 . . ?
C56B C55B C64B 120.0 . . ?
C61B C56B C55B 120.0 . . ?
C61B C56B C51B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C56B C61B C62B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B C55B 120.0 . . ?
C63B C64B C46B 118.5(5) . . ?
C55B C64B C46B 121.4(5) . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Co1 116.0(3) . . ?
C16C N11C Co1 123.9(3) . . ?
C25C C12C C13C 124.6(5) . . ?
C25C C12C N11C 115.4(5) . . ?
C13C C12C N11C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C C17C 123.6(6) . . ?
C15C C14C C17C 116.4(6) . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
N11C C16C H16C 120.0 . . ?
O18C C17C C14C 112.7(8) . . ?
O18C C17C H17G 109.1 . . ?
C14C C17C H17G 109.1 . . ?
O18C C17C H17H 109.1 . . ?
C14C C17C H17H 109.1 . . ?
H17G C17C H17H 107.8 . . ?
N22C N21C C25C 108.0 . . ?
N22C N21C Co1 137.2(3) . . ?
C25C N21C Co1 114.0(3) . . ?
C26C N22C N21C 122.7(6) . . ?
C26C N22C C23C 129.3(6) . . ?
N21C N22C C23C 108.0 . . ?
C24C C23C N22C 108.0 . . ?
C24C C23C H23C 126.0 . . ?
N22C C23C H23C 126.0 . . ?
C23C C24C C25C 108.0 . . ?
C23C C24C H24C 126.0 . . ?
C25C C24C H24C 126.0 . . ?
C12C C25C N21C 118.8(5) . . ?
C12C C25C C24C 133.2(5) . . ?
N21C C25C C24C 108.0 . . ?
N22C C26C C51C 115.4(7) . . ?
N22C C26C H26E 108.4 . . ?
C51C C26C H26E 108.4 . . ?
N22C C26C H26F 108.4 . . ?
C51C C26C H26F 108.4 . . ?
H26E C26C H26F 107.5 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Co4 114.1(5) . 7_556 ?
C36C N31C Co4 125.9(5) . 7_556 ?
N31C C32C C33C 120.0 . . ?
N31C C32C C45C 116.8(7) . . ?
C33C C32C C45C 123.2(7) . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C C37C 116.8(7) . . ?
C35C C34C C37C 123.1(7) . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
N31C C36C H36C 120.0 . . ?
O38C C37C C34C 112.2(7) . . ?
O38C C37C H37G 109.2 . . ?
C34C C37C H37G 109.2 . . ?
O38C C37C H37H 109.2 . . ?
C34C C37C H37H 109.2 . . ?
H37G C37C H37H 107.9 . . ?
N42C N41C C45C 108.0 . . ?
N42C N41C Co4 138.3(5) . 7_556 ?
C45C N41C Co4 113.1(5) . 7_556 ?
C46C N42C N41C 122.3(8) . . ?
C46C N42C C43C 129.2(9) . . ?
N41C N42C C43C 108.0 . . ?
C44C C43C N42C 108.0 . . ?
C44C C43C H43C 126.0 . . ?
N42C C43C H43C 126.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H44C 126.0 . . ?
C45C C44C H44C 126.0 . . ?
C32C C45C N41C 117.7(8) . . ?
C32C C45C C44C 134.2(8) . . ?
N41C C45C C44C 108.0 . . ?
N42C C46C C64C 117.3(11) . . ?
N42C C46C H46E 108.0 . . ?
C64C C46C H46E 108.0 . . ?
N42C C46C H46F 108.0 . . ?
C64C C46C H46F 108.0 . . ?
H46E C46C H46F 107.2 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C C26C 119.7(5) . . ?
C56C C51C C26C 120.3(5) . . ?
C53C C52C C51C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C51C C52C H52C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C C64C 120.0 . . ?
C54C C55C C64C 120.0 . . ?
C61C C56C C55C 120.0 . . ?
C61C C56C C51C 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C62C C61C C56C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C56C C61C H61C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C55C 120.0 . . ?
C63C C64C C46C 117.2(7) . . ?
C55C C64C C46C 122.7(7) . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Co3 114.1(3) . . ?
C16D N11D Co3 125.9(4) . . ?
C25D C12D C13D 122.3(5) . . ?
C25D C12D N11D 117.7(5) . . ?
C13D C12D N11D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D C17D 121.9(6) . . ?
C13D C14D C17D 118.1(6) . . ?
C14D C15D C16D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C15D C16D N11D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
N11D C16D H16D 120.0 . . ?
O18D C17D C14D 113.2(7) . . ?
O18D C17D H17I 108.9 . . ?
C14D C17D H17I 108.9 . . ?
O18D C17D H17J 108.9 . . ?
C14D C17D H17J 108.9 . . ?
H17I C17D H17J 107.7 . . ?
C25D N21D N22D 108.0 . . ?
C25D N21D Co3 111.3(4) . . ?
N22D N21D Co3 140.6(4) . . ?
C23D N22D N21D 108.0 . . ?
C23D N22D C26D 126.4(6) . . ?
N21D N22D C26D 125.4(6) . . ?
N22D C23D C24D 108.0 . . ?
N22D C23D H23D 126.0 . . ?
C24D C23D H23D 126.0 . . ?
C25D C24D C23D 108.0 . . ?
C25D C24D H24D 126.0 . . ?
C23D C24D H24D 126.0 . . ?
C12D C25D N21D 119.1(5) . . ?
C12D C25D C24D 132.6(5) . . ?
N21D C25D C24D 108.0 . . ?
N22D C26D C51D 112.6(8) . . ?
N22D C26D H26G 109.1 . . ?
C51D C26D H26G 109.1 . . ?
N22D C26D H26H 109.1 . . ?
C51D C26D H26H 109.1 . . ?
H26G C26D H26H 107.8 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Co4 114.2(7) . . ?
C36D N31D Co4 125.8(7) . . ?
C45D C32D N31D 116.0(10) . . ?
C45D C32D C33D 123.9(10) . . ?
N31D C32D C33D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D C37K 118.3(9) . . ?
C33D C34D C37K 121.1(9) . . ?
C35D C34D C37D 118.3(9) . . ?
C33D C34D C37D 121.1(9) . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C35D C36D N31D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
N31D C36D H36D 120.0 . . ?
O38D C37D C34D 112.4(8) . . ?
O38D C37D H37I 109.1 . . ?
C34D C37D H37I 109.1 . . ?
O38D C37D H37J 109.1 . . ?
C34D C37D H37J 109.1 . . ?
H37I C37D H37J 107.9 . . ?
O38K C37K C34D 112.3(8) . . ?
O38K C37K H37K 109.1 . . ?
C34D C37K H37K 109.1 . . ?
O38K C37K H37L 109.1 . . ?
C34D C37K H37L 109.1 . . ?
H37K C37K H37L 107.9 . . ?
N42D N41D C45D 108.0 . . ?
N42D N41D Co4 137.9(6) . . ?
C45D N41D Co4 114.1(6) . . ?
C46D N42D N41D 123.0(9) . . ?
C46D N42D C43D 128.2(9) . . ?
N41D N42D C43D 108.0 . . ?
C44D C43D N42D 108.0 . . ?
C44D C43D H43D 126.0 . . ?
N42D C43D H43D 126.0 . . ?
C43D C44D C45D 108.0 . . ?
C43D C44D H44D 126.0 . . ?
C45D C44D H44D 126.0 . . ?
C32D C45D C44D 131.6(10) . . ?
C32D C45D N41D 120.0(10) . . ?
C44D C45D N41D 108.0 . . ?
N42D C46D C64D 118.4(11) . . ?
N42D C46D H46G 107.7 . . ?
C64D C46D H46G 107.7 . . ?
N42D C46D H46H 107.7 . . ?
C64D C46D H46H 107.7 . . ?
H46G C46D H46H 107.1 . . ?
C52D C51D C56D 120.0 . . ?
C52D C51D C26D 119.2(5) . . ?
C56D C51D C26D 120.8(5) . . ?
C53D C52D C51D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C54D C53D C52D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C54D C55D C56D 120.0 . . ?
C54D C55D C64D 120.0 . . ?
C56D C55D C64D 120.0 . . ?
C55D C56D C61D 120.0 . . ?
C55D C56D C51D 120.0 . . ?
C61D C56D C51D 120.0 . . ?
C62D C61D C56D 120.0 . . ?
C62D C61D H61D 120.0 . . ?
C56D C61D H61D 120.0 . . ?
C63D C62D C61D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C61D C62D H62D 120.0 . . ?
C62D C63D C64D 120.0 . . ?
C62D C63D H63D 120.0 . . ?
C64D C63D H63D 120.0 . . ?
C63D C64D C55D 120.0 . . ?
C63D C64D C46D 118.6(6) . . ?
C55D C64D C46D 121.4(6) . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Co2 114.9(4) . . ?
C16E N11E Co2 125.1(4) . . ?
C25E C12E C13E 123.5(5) . . ?
C25E C12E N11E 116.4(5) . . ?
C13E C12E N11E 120.0 . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E C17E 122.1(6) . . ?
C13E C14E C17E 117.9(6) . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C15E C16E N11E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
N11E C16E H16E 120.0 . . ?
O18E C17E C14E 113.0(7) . . ?
O18E C17E H17K 109.0 . . ?
C14E C17E H17K 109.0 . . ?
O18E C17E H17L 109.0 . . ?
C14E C17E H17L 109.0 . . ?
H17K C17E H17L 107.8 . . ?
C25E N21E N22E 108.0 . . ?
C25E N21E Co2 110.8(4) . . ?
N22E N21E Co2 141.1(4) . . ?
C26E N22E C23E 129.7(6) . . ?
C26E N22E N21E 122.1(6) . . ?
C23E N22E N21E 108.0 . . ?
N22E C23E C24E 108.0 . . ?
N22E C23E H23E 126.0 . . ?
C24E C23E H23E 126.0 . . ?
C25E C24E C23E 108.0 . . ?
C25E C24E H24E 126.0 . . ?
C23E C24E H24E 126.0 . . ?
C12E C25E C24E 131.8(6) . . ?
C12E C25E N21E 120.1(6) . . ?
C24E C25E N21E 108.0 . . ?
N22E C26E C51E 113.8(8) . . ?
N22E C26E H26I 108.8 . . ?
C51E C26E H26I 108.8 . . ?
N22E C26E H26J 108.8 . . ?
C51E C26E H26J 108.8 . . ?
H26I C26E H26J 107.7 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Co3 115.0(4) . . ?
C36E N31E Co3 125.0(4) . . ?
C45E C32E C33E 124.0(7) . . ?
C45E C32E N31E 116.0(7) . . ?
C33E C32E N31E 120.0 . . ?
C32E C33E C34E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E C37E 118.2(7) . . ?
C33E C34E C37E 121.5(7) . . ?
C34E C35E C36E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C35E C36E N31E 120.0 . . ?
C35E C36E H36E 120.0 . . ?
N31E C36E H36E 120.0 . . ?
O38E C37E C34E 111.5(7) . . ?
O38E C37E H37M 109.3 . . ?
C34E C37E H37M 109.3 . . ?
O38E C37E H37N 109.3 . . ?
C34E C37E H37N 109.3 . . ?
H37M C37E H37N 108.0 . . ?
N42E N41E C45E 108.0 . . ?
N42E N41E Co3 139.3(5) . . ?
C45E N41E Co3 112.7(5) . . ?
C46E N42E N41E 120.5(8) 7_556 . ?
C46E N42E C43E 130.1(8) 7_556 . ?
N41E N42E C43E 108.0 . . ?
N42E C43E C44E 108.0 . . ?
N42E C43E H43E 126.0 . . ?
C44E C43E H43E 126.0 . . ?
C45E C44E C43E 108.0 . . ?
C45E C44E H44E 126.0 . . ?
C43E C44E H44E 126.0 . . ?
C32E C45E C44E 131.3(7) . . ?
C32E C45E N41E 120.3(7) . . ?
C44E C45E N41E 108.0 . . ?
N42E C46E C64E 118(7) 7_556 . ?
N42E C46E H46I 107.9 7_556 . ?
C64E C46E H46I 107.9 . . ?
N42E C46E H46J 107.9 7_556 . ?
C64E C46E H46J 107.9 . . ?
H46I C46E H46J 107.2 . . ?
C52E C51E C56E 120.0 . . ?
C52E C51E C26E 118.3(5) . . ?
C56E C51E C26E 121.7(5) . . ?
C51E C52E C53E 120.0 . . ?
C51E C52E H52E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C52E C53E C54E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C54E C53E H53E 120.0 . . ?
C55E C54E C53E 120.0 . . ?
C55E C54E H54E 120.0 . . ?
C53E C54E H54E 120.0 . . ?
C54E C55E C56E 120.0 . . ?
C54E C55E C64E 120.0 . . ?
C56E C55E C64E 120.0 . . ?
C61E C56E C55E 120.0 . . ?
C61E C56E C51E 120.0 . . ?
C55E C56E C51E 120.0 . . ?
C56E C61E C62E 120.0 . . ?
C56E C61E H61E 120.0 . . ?
C62E C61E H61E 120.0 . . ?
C63E C62E C61E 120.0 . . ?
C63E C62E H62E 120.0 . . ?
C61E C62E H62E 120.0 . . ?
C64E C63E C62E 120.0 . . ?
C64E C63E H63E 120.0 . . ?
C62E C63E H63E 120.0 . . ?
C63E C64E C55E 120.0 . . ?
C63E C64E C46E 120.2(6) . . ?
C55E C64E C46E 119.8(6) . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Co2 115.5(5) . . ?
C16F N11F Co2 124.1(5) . . ?
C25F C12F N11F 116.5(8) . . ?
C25F C12F C13F 123.3(8) . . ?
N11F C12F C13F 120.0 . . ?
C14F C13F C12F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F C17F 124.3(10) . . ?
C15F C14F C17F 115.7(10) . . ?
C16F C15F C14F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C15F C16F N11F 120.0 . . ?
C15F C16F H16F 120.0 . . ?
N11F C16F H16F 120.0 . . ?
O18F C17F C14F 112.5(9) . . ?
O18F C17F H17M 109.1 . . ?
C14F C17F H17M 109.1 . . ?
O18F C17F H17N 109.1 . . ?
C14F C17F H17N 109.1 . . ?
H17M C17F H17N 107.8 . . ?
N22F N21F C25F 108.0 . . ?
N22F N21F Co2 137.7(5) . . ?
C25F N21F Co2 114.3(5) . . ?
N21F N22F C23F 108.0 . . ?
N21F N22F C26F 122.6(7) . . ?
C23F N22F C26F 128.9(7) . . ?
C24F C23F N22F 108.0 . . ?
C24F C23F H23F 126.0 . . ?
N22F C23F H23F 126.0 . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F H24F 126.0 . . ?
C23F C24F H24F 126.0 . . ?
C12F C25F C24F 132.8(8) . . ?
C12F C25F N21F 119.2(8) . . ?
C24F C25F N21F 108.0 . . ?
N22F C26F C51F 112.8(8) . . ?
N22F C26F H26K 109.0 . . ?
C51F C26F H26K 109.0 . . ?
N22F C26F H26L 109.0 . . ?
C51F C26F H26L 109.0 . . ?
H26K C26F H26L 107.8 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Co4 114.0(4) . . ?
C36F N31F Co4 125.9(4) . . ?
C45F C32F N31F 117.3(6) . . ?
C45F C32F C33F 122.6(6) . . ?
N31F C32F C33F 120.0 . . ?
C34F C33F C32F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C33F C34F C35F 120.0 . . ?
C33F C34F C37F 117.4(6) . . ?
C35F C34F C37F 122.6(6) . . ?
C36F C35F C34F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C35F C36F N31F 120.0 . . ?
C35F C36F H36F 120.0 . . ?
N31F C36F H36F 120.0 . . ?
O38F C37F C34F 112.9(7) . . ?
O38F C37F H37O 109.0 . . ?
C34F C37F H37O 109.0 . . ?
O38F C37F H37P 109.0 . . ?
C34F C37F H37P 109.0 . . ?
H37O C37F H37P 107.8 . . ?
C45F N41F N42F 108.0 . . ?
C45F N41F Co4 110.3(4) . . ?
N42F N41F Co4 141.6(4) . . ?
C46F N42F N41F 125.6(7) . . ?
C46F N42F C43F 125.7(7) . . ?
N41F N42F C43F 108.0 . . ?
C44F C43F N42F 108.0 . . ?
C44F C43F H43F 126.0 . . ?
N42F C43F H43F 126.0 . . ?
C43F C44F C45F 108.0 . . ?
C43F C44F H44F 126.0 . . ?
C45F C44F H44F 126.0 . . ?
C32F C45F N41F 120.0(6) . . ?
C32F C45F C44F 131.9(6) . . ?
N41F C45F C44F 108.0 . . ?
N42F C46F C64F 113.5(8) . . ?
N42F C46F H46K 108.9 . . ?
C64F C46F H46K 108.9 . . ?
N42F C46F H46L 108.9 . . ?
C64F C46F H46L 108.9 . . ?
H46K C46F H46L 107.7 . . ?
C52F C51F C56F 120.0 . . ?
C52F C51F C26F 122.2(5) . . ?
C56F C51F C26F 117.7(5) . . ?
C53F C52F C51F 120.0 . . ?
C53F C52F H52F 120.0 . . ?
C51F C52F H52F 120.0 . . ?
C52F C53F C54F 120.0 . . ?
C52F C53F H53F 120.0 . . ?
C54F C53F H53F 120.0 . . ?
C55F C54F C53F 120.0 . . ?
C55F C54F H54F 120.0 . . ?
C53F C54F H54F 120.0 . . ?
C54F C55F C64F 120.0 . . ?
C54F C55F C56F 120.0 . . ?
C64F C55F C56F 120.0 . . ?
C61F C56F C55F 120.0 . . ?
C61F C56F C51F 120.0 . . ?
C55F C56F C51F 120.0 . . ?
C56F C61F C62F 120.0 . . ?
C56F C61F H61F 120.0 . . ?
C62F C61F H61F 120.0 . . ?
C63F C62F C61F 120.0 . . ?
C63F C62F H62F 120.0 . . ?
C61F C62F H62F 120.0 . . ?
C62F C63F C64F 120.0 . . ?
C62F C63F H63F 120.0 . . ?
C64F C63F H63F 120.0 . . ?
C55F C64F C63F 120.0 . . ?
C55F C64F C46F 121.8(5) . . ?
C63F C64F C46F 118.1(5) . . ?
F15S B11S F12S 110.4(5) . . ?
F15S B11S F14S 110.1(5) . . ?
F12S B11S F14S 108.4(5) . . ?
F15S B11S F13S 109.7(5) . . ?
F12S B11S F13S 109.0(5) . . ?
F14S B11S F13S 109.1(5) . . ?
F24S B21S F22S 110.6(6) . . ?
F24S B21S F23S 110.5(6) . . ?
F22S B21S F23S 110.5(6) . . ?
F24S B21S F25S 108.5(6) . . ?
F22S B21S F25S 109.2(6) . . ?
F23S B21S F25S 107.4(6) . . ?
F35S B31S F32S 110.9(6) . . ?
F35S B31S F34S 110.4(6) . . ?
F32S B31S F34S 109.0(6) . . ?
F35S B31S F33S 109.2(6) . . ?
F32S B31S F33S 108.3(6) . . ?
F34S B31S F33S 109.0(6) . . ?
F42S B41S F44S 108.8(6) . . ?
F42S B41S F45S 111.5(6) . . ?
F44S B41S F45S 108.6(6) . . ?
F42S B41S F43S 109.0(6) . . ?
F44S B41S F43S 109.9(6) . . ?
F45S B41S F43S 109.0(6) . . ?
F55S B51S F54S 110.5(6) . . ?
F55S B51S F53S 108.8(6) . . ?
F54S B51S F53S 109.1(6) . . ?
F55S B51S F52S 109.7(6) . . ?
F54S B51S F52S 109.1(6) . . ?
F53S B51S F52S 109.6(6) . . ?
O12G P11G O14G 115.5(5) . . ?
O12G P11G O15G 114.8(5) . . ?
O14G P11G O15G 102.6(5) . . ?
O12G P11G O13G 115.4(6) . . ?
O14G P11G O13G 102.8(6) . . ?
O15G P11G O13G 104.0(6) . . ?
O12G P11G C25G 111.2(12) . . ?
O12G P11G C23G 110.6(10) . . ?
C25G P11G C23G 109.1(12) . . ?
O12G P11G C24G 109.5(12) . . ?
C25G P11G C24G 108.6(11) . . ?
C23G P11G C24G 107.8(11) . . ?
C13G O13G P11G 112.3(17) . . ?
O13G C13G H13G 109.5 . . ?
O13G C13G H13H 109.5 . . ?
H13G C13G H13H 109.5 . . ?
O13G C13G H13I 109.5 . . ?
H13G C13G H13I 109.5 . . ?
H13H C13G H13I 109.5 . . ?
C14G O14G P11G 117.2(8) . . ?
O14G C14G H14A 109.5 . . ?
O14G C14G H14B 109.5 . . ?
H14A C14G H14B 109.5 . . ?
O14G C14G H14C 109.5 . . ?
H14A C14G H14C 109.5 . . ?
H14B C14G H14C 109.5 . . ?
C15G O15G P11G 115.2(8) . . ?
O15G C15G H15G 109.5 . . ?
O15G C15G H15H 109.5 . . ?
H15G C15G H15H 109.5 . . ?
O15G C15G H15I 109.5 . . ?
H15G C15G H15I 109.5 . . ?
H15H C15G H15I 109.5 . . ?
P11G C23G H23A 109.5 . . ?
P11G C23G H23B 109.5 . . ?
H23A C23G H23B 109.5 . . ?
P11G C23G H23G 109.5 . . ?
H23A C23G H23G 109.5 . . ?
H23B C23G H23G 109.5 . . ?
P11G C24G H24G 109.5 . . ?
P11G C24G H24H 109.5 . . ?
H24G C24G H24H 109.5 . . ?
P11G C24G H24I 109.5 . . ?
H24G C24G H24I 109.5 . . ?
H24H C24G H24I 109.5 . . ?
P11G C25G H25C 109.5 . . ?
P11G C25G H25D 109.5 . . ?
H25C C25G H25D 109.5 . . ?
P11G C25G H25E 109.5 . . ?
H25C C25G H25E 109.5 . . ?
H25D C25G H25E 109.5 . . ?

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
C16A N11A C12A C23A 178.7(7) . . . . ?
Co1 N11A C12A C23A -9.0(6) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Co1 N11A C12A C13A 172.3(4) . . . . ?
C23A C12A C13A C14A -178.6(7) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C17A 178.6(11) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C17A C14A C15A C16A -178.5(13) . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Co1 N11A C16A C15A -171.6(5) . . . . ?
C15A C14A C17A O18A -15(3) . . . . ?
C13A C14A C17A O18A 167(2) . . . . ?
C26A N21A N22A C23A -174.8(7) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Co1 -3.8(9) . . . . ?
C25A N21A N22A Co1 171.0(6) . . . . ?
N11A C12A C23A N22A -0.2(7) . . . . ?
C13A C12A C23A N22A 178.5(4) . . . . ?
N11A C12A C23A C24A -176.6(5) . . . . ?
C13A C12A C23A C24A 2.0(9) . . . . ?
N21A N22A C23A C12A -177.3(7) . . . . ?
Co1 N22A C23A C12A 9.1(6) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Co1 N22A C23A C24A -173.6(4) . . . . ?
C12A C23A C24A C25A 176.8(8) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C26A N21A C25A C24A 174.3(8) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
N22A N21A C26A C51A 85.6(8) . . . . ?
C25A N21A C26A C51A -88.1(8) . . . . ?
C36A N31A C32A C45A 178.8(7) . . . . ?
Co3 N31A C32A C45A -0.3(6) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Co3 N31A C32A C33A -179.1(4) . . . . ?
C45A C32A C33A C34A -178.8(7) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C37A -178.4(8) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C37A C34A C35A C36A 178.3(8) . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Co3 N31A C36A C35A 179.1(4) . . . . ?
C33A C34A C37A O38A 165.9(9) . . . . ?
C35A C34A C37A O38A -12.4(14) . . . . ?
C45A N41A N42A C46A 172.3(8) . . . . ?
Co3 N41A N42A C46A -19.6(10) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
Co3 N41A N42A C43A 168.1(6) . . . . ?
C46A N42A C43A C44A -171.9(8) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
N31A C32A C45A C44A 170.8(5) . . . . ?
C33A C32A C45A C44A -10.4(9) . . . . ?
N31A C32A C45A N41A -1.7(8) . . . . ?
C33A C32A C45A N41A 177.1(4) . . . . ?
C43A C44A C45A C32A -173.0(9) . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
N42A N41A C45A C32A 174.3(7) . . . . ?
Co3 N41A C45A C32A 2.7(6) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
Co3 N41A C45A C44A -171.5(4) . . . . ?
C43A N42A C46A C64A 89.7(9) . . . . ?
N41A N42A C46A C64A -81.0(10) . . . . ?
N21A C26A C51A C52A 7.3(9) . . . . ?
N21A C26A C51A C56A -170.8(5) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A -178.1(5) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C64A 180.0 . . . . ?
C54A C55A C56A C61A 180.0 . . . . ?
C64A C55A C56A C61A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C64A C55A C56A C51A 180.0 . . . . ?
C52A C51A C56A C61A 180.0 . . . . ?
C26A C51A C56A C61A -1.9(5) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C26A C51A C56A C55A 178.1(5) . . . . ?
C55A C56A C61A C62A 0.0 . . . . ?
C51A C56A C61A C62A 180.0 . . . . ?
C56A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C55A 0.0 . . . . ?
C62A C63A C64A C46A -179.9(6) . . . . ?
C56A C55A C64A C63A 0.0 . . . . ?
C54A C55A C64A C63A 180.0 . . . . ?
C56A C55A C64A C46A 179.9(6) . . . . ?
C54A C55A C64A C46A -0.1(6) . . . . ?
N42A C46A C64A C63A 1.1(11) . . . . ?
N42A C46A C64A C55A -178.7(6) . . . . ?
C16B N11B C12B C23B 177.6(6) . . . . ?
Co1 N11B C12B C23B -4.6(6) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Co1 N11B C12B C13B 177.8(4) . . . . ?
C23B C12B C13B C14B -177.4(7) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C17I 176.7(9) . . . . ?
C12B C13B C14B C17B 176.7(9) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C17I C14B C15B C16B -176.6(9) . . . . ?
C17B C14B C15B C16B -176.6(9) . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Co1 N11B C16B C15B -177.6(5) . . . . ?
C13B C14B C17B O18B 174.8(15) . . . . ?
C15B C14B C17B O18B -9(2) . . . . ?
C13B C14B C17I O18I 25(2) . . . . ?
C15B C14B C17I O18I -158.6(16) . . . . ?
C26B N21B N22B C23B -176.8(7) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Co1 -6.4(9) . . . . ?
C25B N21B N22B Co1 170.4(6) . . . . ?
N11B C12B C23B N22B -5.4(7) . . . . ?
C13B C12B C23B N22B 172.0(4) . . . . ?
N11B C12B C23B C24B -177.8(5) . . . . ?
C13B C12B C23B C24B -0.3(9) . . . . ?
N21B N22B C23B C12B -174.1(7) . . . . ?
Co1 N22B C23B C12B 12.7(6) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
Co1 N22B C23B C24B -173.1(4) . . . . ?
C12B C23B C24B C25B 173.0(8) . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C26B N21B C25B C24B 176.4(8) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
N22B N21B C26B C51B 87.7(8) . . . . ?
C25B N21B C26B C51B -88.2(9) . . . . ?
C36B N31B C32B C45B -176.1(6) . . . . ?
Co2 N31B C32B C45B 3.6(6) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Co2 N31B C32B C33B 179.8(4) . . . . ?
C45B C32B C33B C34B 175.9(7) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C37I 176.2(7) . . . . ?
C32B C33B C34B C37B 176.2(7) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C37I C34B C35B C36B -176.2(7) . . . . ?
C37B C34B C35B C36B -176.2(7) . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Co2 N31B C36B C35B -179.8(4) . . . . ?
C33B C34B C37B O38B -171.9(9) . . . . ?
C35B C34B C37B O38B 4.4(12) . . . . ?
C33B C34B C37I O38I 154.6(10) . . . . ?
C35B C34B C37I O38I -29.2(13) . . . . ?
C45B N41B N42B C46B 173.9(9) . . . . ?
Co2 N41B N42B C46B -15.1(11) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
Co2 N41B N42B C43B 171.0(7) . . . . ?
C46B N42B C43B C44B -173.5(10) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
N31B C32B C45B N41B -4.6(8) . . . . ?
C33B C32B C45B N41B 179.5(4) . . . . ?
N31B C32B C45B C44B 171.1(6) . . . . ?
C33B C32B C45B C44B -4.9(10) . . . . ?
N42B N41B C45B C32B 176.7(8) . . . . ?
Co2 N41B C45B C32B 3.2(7) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
Co2 N41B C45B C44B -173.5(5) . . . . ?
C43B C44B C45B C32B -176.0(9) . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
N41B N42B C46B C64B -86.1(11) . . . . ?
C43B N42B C46B C64B 86.5(11) . . . . ?
N21B C26B C51B C52B 9.7(9) . . . . ?
N21B C26B C51B C56B -168.2(6) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B -178.0(6) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C64B 180.0 . . . . ?
C54B C55B C56B C61B 180.0 . . . . ?
C64B C55B C56B C61B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C64B C55B C56B C51B 180.0 . . . . ?
C52B C51B C56B C61B 180.0 . . . . ?
C26B C51B C56B C61B -2.1(6) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C26B C51B C56B C55B 177.9(6) . . . . ?
C55B C56B C61B C62B 0.0 . . . . ?
C51B C56B C61B C62B 180.0 . . . . ?
C56B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C55B 0.0 . . . . ?
C62B C63B C64B C46B -178.4(7) . . . . ?
C54B C55B C64B C63B 180.0 . . . . ?
C56B C55B C64B C63B 0.0 . . . . ?
C54B C55B C64B C46B -1.6(7) . . . . ?
C56B C55B C64B C46B 178.4(7) . . . . ?
N42B C46B C64B C63B -0.2(12) . . . . ?
N42B C46B C64B C55B -178.6(7) . . . . ?
C16C N11C C12C C25C 179.4(7) . . . . ?
Co1 N11C C12C C25C -3.7(6) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Co1 N11C C12C C13C 176.9(4) . . . . ?
C25C C12C C13C C14C -179.3(7) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C12C C13C C14C C17C -179.6(9) . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C17C C14C C15C C16C 179.6(9) . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Co1 N11C C16C C15C -176.7(5) . . . . ?
C13C C14C C17C O18C -24.8(18) . . . . ?
C15C C14C C17C O18C 155.6(13) . . . . ?
C25C N21C N22C C26C -177.8(8) . . . . ?
Co1 N21C N22C C26C -8.9(9) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
Co1 N21C N22C C23C 168.9(6) . . . . ?
C26C N22C C23C C24C 177.6(9) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C13C C12C C25C N21C 176.5(4) . . . . ?
N11C C12C C25C N21C -2.8(7) . . . . ?
C13C C12C C25C C24C -3.9(10) . . . . ?
N11C C12C C25C C24C 176.8(5) . . . . ?
N22C N21C C25C C12C 179.7(7) . . . . ?
Co1 N21C C25C C12C 7.9(6) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
Co1 N21C C25C C24C -171.8(5) . . . . ?
C23C C24C C25C C12C -179.6(9) . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
N21C N22C C26C C51C 87.6(8) . . . . ?
C23C N22C C26C C51C -89.6(9) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Co4 N31C C32C C33C -179.4(5) 7_556 . . . ?
C36C N31C C32C C45C -177.2(8) . . . . ?
Co4 N31C C32C C45C 3.4(8) 7_556 . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C45C C32C C33C C34C 177.0(9) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C32C C33C C34C C37C 178.1(9) . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C37C C34C C35C C36C -178.0(10) . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Co4 N31C C36C C35C 179.4(6) 7_556 . . . ?
C33C C34C C37C O38C -177.9(10) . . . . ?
C35C C34C C37C O38C 0.1(16) . . . . ?
C45C N41C N42C C46C 172.3(12) . . . . ?
Co4 N41C N42C C46C -17.4(14) 7_556 . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
Co4 N41C N42C C43C 170.3(9) 7_556 . . . ?
C46C N42C C43C C44C -171.6(13) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
N31C C32C C45C N41C -4.5(10) . . . . ?
C33C C32C C45C N41C 178.4(6) . . . . ?
N31C C32C C45C C44C 170.6(7) . . . . ?
C33C C32C C45C C44C -6.5(13) . . . . ?
N42C N41C C45C C32C 176.3(10) . . . . ?
Co4 N41C C45C C32C 3.3(9) 7_556 . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
Co4 N41C C45C C44C -173.0(7) 7_556 . . . ?
C43C C44C C45C C32C -175.4(12) . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
N41C N42C C46C C64C -88.6(13) . . . . ?
C43C N42C C46C C64C 81.9(13) . . . . ?
N22C C26C C51C C52C 6.9(9) . . . . ?
N22C C26C C51C C56C -171.3(5) . . . . ?
C56C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C -178.3(6) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C53C C54C C55C C64C 180.0 . . . . ?
C54C C55C C56C C61C 180.0 . . . . ?
C64C C55C C56C C61C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C64C C55C C56C C51C 180.0 . . . . ?
C52C C51C C56C C61C 180.0 . . . . ?
C26C C51C C56C C61C -1.7(6) . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C26C C51C C56C C55C 178.3(6) . . . . ?
C55C C56C C61C C62C 0.0 . . . . ?
C51C C56C C61C C62C 180.0 . . . . ?
C56C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C55C 0.0 . . . . ?
C62C C63C C64C C46C 177.4(7) . . . . ?
C56C C55C C64C C63C 0.0 . . . . ?
C54C C55C C64C C63C 180.0 . . . . ?
C56C C55C C64C C46C -177.3(8) . . . . ?
C54C C55C C64C C46C 2.7(8) . . . . ?
N42C C46C C64C C63C 2.4(13) . . . . ?
N42C C46C C64C C55C 179.7(7) . . . . ?
C16D N11D C12D C25D -178.5(6) . . . . ?
Co3 N11D C12D C25D 4.6(6) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Co3 N11D C12D C13D -176.9(4) . . . . ?
C25D C12D C13D C14D 178.4(7) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C12D C13D C14D C17D -178.4(7) . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C17D C14D C15D C16D 178.3(8) . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Co3 N11D C16D C15D 176.5(5) . . . . ?
C15D C14D C17D O18D 21.3(13) . . . . ?
C13D C14D C17D O18D -160.4(9) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
Co3 N21D N22D C23D -177.3(7) . . . . ?
C25D N21D N22D C26D 175.4(9) . . . . ?
Co3 N21D N22D C26D -2.0(10) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
C26D N22D C23D C24D -175.3(9) . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
C13D C12D C25D N21D -176.3(4) . . . . ?
N11D C12D C25D N21D 2.2(7) . . . . ?
C13D C12D C25D C24D -3.8(9) . . . . ?
N11D C12D C25D C24D 174.7(5) . . . . ?
N22D N21D C25D C12D 174.1(7) . . . . ?
Co3 N21D C25D C12D -7.7(6) . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
Co3 N21D C25D C24D 178.2(5) . . . . ?
C23D C24D C25D C12D -173.0(8) . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
C23D N22D C26D C51D 92.1(9) . . . . ?
N21D N22D C26D C51D -82.4(9) . . . . ?
C36D N31D C32D C45D -176.7(10) . . . . ?
Co4 N31D C32D C45D 3.8(9) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Co4 N31D C32D C33D -179.5(6) . . . . ?
C45D C32D C33D C34D 176.5(11) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C32D C33D C34D C37K -171.2(11) . . . . ?
C32D C33D C34D C37D -171.2(11) . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C37K C34D C35D C36D 171.4(11) . . . . ?
C37D C34D C35D C36D 171.4(11) . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Co4 N31D C36D C35D 179.4(7) . . . . ?
C35D C34D C37D O38D 162.2(16) . . . . ?
C33D C34D C37D O38D -27(2) . . . . ?
C35D C34D C37K O38K 56(2) . . . . ?
C33D C34D C37K O38K -133(2) . . . . ?
C45D N41D N42D C46D -170.6(11) . . . . ?
Co4 N41D N42D C46D 10.0(14) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
Co4 N41D N42D C43D -179.4(9) . . . . ?
C46D N42D C43D C44D 169.9(12) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
N31D C32D C45D C44D -178.5(7) . . . . ?
C33D C32D C45D C44D 4.8(14) . . . . ?
N31D C32D C45D N41D -6.3(12) . . . . ?
C33D C32D C45D N41D 177.1(6) . . . . ?
C43D C44D C45D C32D 172.9(13) . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
N42D N41D C45D C32D -173.9(11) . . . . ?
Co4 N41D C45D C32D 5.7(10) . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
Co4 N41D C45D C44D 179.6(6) . . . . ?
N41D N42D C46D C64D 78.3(13) . . . . ?
C43D N42D C46D C64D -90.3(12) . . . . ?
N22D C26D C51D C52D 2.8(9) . . . . ?
N22D C26D C51D C56D -179.1(5) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D 178.1(6) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C53D C54D C55D C64D 180.0 . . . . ?
C54D C55D C56D C61D 180.0 . . . . ?
C64D C55D C56D C61D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C64D C55D C56D C51D 180.0 . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
C26D C51D C56D C55D -178.1(6) . . . . ?
C52D C51D C56D C61D 180.0 . . . . ?
C26D C51D C56D C61D 1.9(6) . . . . ?
C55D C56D C61D C62D 0.0 . . . . ?
C51D C56D C61D C62D 180.0 . . . . ?
C56D C61D C62D C63D 0.0 . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C55D 0.0 . . . . ?
C62D C63D C64D C46D 179.1(7) . . . . ?
C54D C55D C64D C63D 180.0 . . . . ?
C56D C55D C64D C63D 0.0 . . . . ?
C54D C55D C64D C46D 0.9(7) . . . . ?
C56D C55D C64D C46D -179.1(7) . . . . ?
N42D C46D C64D C63D 6.2(12) . . . . ?
N42D C46D C64D C55D -174.7(7) . . . . ?
C16E N11E C12E C25E -176.5(7) . . . . ?
Co2 N11E C12E C25E 4.7(6) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Co2 N11E C12E C13E -178.8(4) . . . . ?
C25E C12E C13E C14E 176.2(7) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C12E C13E C14E C17E 177.4(8) . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C17E C14E C15E C16E -177.3(8) . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Co2 N11E C16E C15E 178.7(5) . . . . ?
C15E C14E C17E O18E -3.9(13) . . . . ?
C13E C14E C17E O18E 178.7(8) . . . . ?
C25E N21E N22E C26E 174.8(8) . . . . ?
Co2 N21E N22E C26E -1.3(10) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
Co2 N21E N22E C23E -176.1(7) . . . . ?
C26E N22E C23E C24E -174.2(9) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
C13E C12E C25E C24E 0.5(10) . . . . ?
N11E C12E C25E C24E 176.9(5) . . . . ?
C13E C12E C25E N21E -175.4(4) . . . . ?
N11E C12E C25E N21E 0.9(8) . . . . ?
C23E C24E C25E C12E -176.3(9) . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
N22E N21E C25E C12E 176.8(8) . . . . ?
Co2 N21E C25E C12E -5.8(7) . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
Co2 N21E C25E C24E 177.4(5) . . . . ?
C23E N22E C26E C51E 84.9(9) . . . . ?
N21E N22E C26E C51E -88.7(9) . . . . ?
C36E N31E C32E C45E 178.4(9) . . . . ?
Co3 N31E C32E C45E -3.0(8) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Co3 N31E C32E C33E 178.5(5) . . . . ?
C45E C32E C33E C34E -178.3(9) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C32E C33E C34E C37E 174.0(10) . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C37E C34E C35E C36E -174.2(10) . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Co3 N31E C36E C35E -178.4(5) . . . . ?
C35E C34E C37E O38E 151.3(11) . . . . ?
C33E C34E C37E O38E -22.8(17) . . . . ?
C45E N41E N42E C46E 167.9(11) . . . 7_556 ?
Co3 N41E N42E C46E -13.5(14) . . . 7_556 ?
C45E N41E N42E C43E 0.0 . . . . ?
Co3 N41E N42E C43E 178.6(9) . . . . ?
C46E N42E C43E C44E -166.4(12) 7_556 . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C33E C32E C45E C44E -4.2(13) . . . . ?
N31E C32E C45E C44E 177.4(7) . . . . ?
C33E C32E C45E N41E -175.7(6) . . . . ?
N31E C32E C45E N41E 5.9(11) . . . . ?
C43E C44E C45E C32E -172.3(12) . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
N42E N41E C45E C32E 173.3(10) . . . . ?
Co3 N41E C45E C32E -5.7(9) . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
Co3 N41E C45E C44E -179.0(7) . . . . ?
N22E C26E C51E C52E 6.8(9) . . . . ?
N22E C26E C51E C56E -175.8(5) . . . . ?
C56E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E 177.5(6) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E C55E 0.0 . . . . ?
C53E C54E C55E C56E 0.0 . . . . ?
C53E C54E C55E C64E 180.0 . . . . ?
C54E C55E C56E C61E 180.0 . . . . ?
C64E C55E C56E C61E 0.0 . . . . ?
C54E C55E C56E C51E 0.0 . . . . ?
C64E C55E C56E C51E 180.0 . . . . ?
C52E C51E C56E C61E 180.0 . . . . ?
C26E C51E C56E C61E 2.6(6) . . . . ?
C52E C51E C56E C55E 0.0 . . . . ?
C26E C51E C56E C55E -177.4(6) . . . . ?
C55E C56E C61E C62E 0.0 . . . . ?
C51E C56E C61E C62E 180.0 . . . . ?
C56E C61E C62E C63E 0.0 . . . . ?
C61E C62E C63E C64E 0.0 . . . . ?
C62E C63E C64E C55E 0.0 . . . . ?
C62E C63E C64E C46E -179.9(7) . . . . ?
C54E C55E C64E C63E 180.0 . . . . ?
C56E C55E C64E C63E 0.0 . . . . ?
C54E C55E C64E C46E -0.1(7) . . . . ?
C56E C55E C64E C46E 179.9(7) . . . . ?
N42E C46E C64E C63E 3(5) 7_556 . . . ?
N42E C46E C64E C55E -177(5) 7_556 . . . ?
C16F N11F C12F C25F 176.0(9) . . . . ?
Co2 N11F C12F C25F 3.1(8) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Co2 N11F C12F C13F -172.9(5) . . . . ?
C25F C12F C13F C14F -175.7(10) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C12F C13F C14F C17F 179.5(3) . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C17F C14F C15F C16F -179.6(3) . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Co2 N11F C16F C15F 172.2(5) . . . . ?
C13F C14F C17F O18F 28.5(19) . . . . ?
C15F C14F C17F O18F -152.0(18) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
Co2 N21F N22F C23F 178.2(7) . . . . ?
C25F N21F N22F C26F 172.4(9) . . . . ?
Co2 N21F N22F C26F -9.5(11) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
C26F N22F C23F C24F -171.7(9) . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
N11F C12F C25F C24F 176.7(6) . . . . ?
C13F C12F C25F C24F -7.4(12) . . . . ?
N11F C12F C25F N21F -2.7(10) . . . . ?
C13F C12F C25F N21F 173.2(5) . . . . ?
C23F C24F C25F C12F -179.5(11) . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
N22F N21F C25F C12F 179.6(9) . . . . ?
Co2 N21F C25F C12F 0.9(8) . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
Co2 N21F C25F C24F -178.6(5) . . . . ?
N21F N22F C26F C51F -80.7(10) . . . . ?
C23F N22F C26F C51F 89.9(10) . . . . ?
C36F N31F C32F C45F 176.8(6) . . . . ?
Co4 N31F C32F C45F -4.8(6) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Co4 N31F C32F C33F 178.4(4) . . . . ?
C45F C32F C33F C34F -176.7(7) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C32F C33F C34F C37F 179.9(7) . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C37F C34F C35F C36F -179.8(8) . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Co4 N31F C36F C35F -178.2(5) . . . . ?
C33F C34F C37F O38F 179.6(7) . . . . ?
C35F C34F C37F O38F -0.6(11) . . . . ?
C45F N41F N42F C46F -170.4(8) . . . . ?
Co4 N41F N42F C46F 11.1(10) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
Co4 N41F N42F C43F -178.6(6) . . . . ?
C46F N42F C43F C44F 170.4(8) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
N31F C32F C45F N41F 0.9(7) . . . . ?
C33F C32F C45F N41F 177.7(4) . . . . ?
N31F C32F C45F C44F -173.7(5) . . . . ?
C33F C32F C45F C44F 3.0(9) . . . . ?
N42F N41F C45F C32F -175.8(7) . . . . ?
Co4 N41F C45F C32F 3.2(6) . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
Co4 N41F C45F C44F 179.0(4) . . . . ?
C43F C44F C45F C32F 175.1(8) . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
N41F N42F C46F C64F 83.4(10) . . . . ?
C43F N42F C46F C64F -85.3(10) . . . . ?
N22F C26F C51F C52F -7.9(11) . . . . ?
N22F C26F C51F C56F 175.0(6) . . . . ?
C56F C51F C52F C53F 0.0 . . . . ?
C26F C51F C52F C53F -177.1(7) . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C52F C53F C54F C55F 0.0 . . . . ?
C53F C54F C55F C64F 180.0 . . . . ?
C53F C54F C55F C56F 0.0 . . . . ?
C54F C55F C56F C61F 180.0 . . . . ?
C64F C55F C56F C61F 0.0 . . . . ?
C54F C55F C56F C51F 0.0 . . . . ?
C64F C55F C56F C51F 180.0 . . . . ?
C52F C51F C56F C61F 180.0 . . . . ?
C26F C51F C56F C61F -2.8(6) . . . . ?
C52F C51F C56F C55F 0.0 . . . . ?
C26F C51F C56F C55F 177.2(6) . . . . ?
C55F C56F C61F C62F 0.0 . . . . ?
C51F C56F C61F C62F 180.0 . . . . ?
C56F C61F C62F C63F 0.0 . . . . ?
C61F C62F C63F C64F 0.0 . . . . ?
C54F C55F C64F C63F 180.0 . . . . ?
C56F C55F C64F C63F 0.0 . . . . ?
C54F C55F C64F C46F -3.8(7) . . . . ?
C56F C55F C64F C46F 176.2(7) . . . . ?
C62F C63F C64F C55F 0.0 . . . . ?
C62F C63F C64F C46F -176.3(7) . . . . ?
N42F C46F C64F C55F -177.9(6) . . . . ?
N42F C46F C64F C63F -1.7(11) . . . . ?
O12G P11G O13G C13G 76(2) . . . . ?
O14G P11G O13G C13G -157.4(19) . . . . ?
O15G P11G O13G C13G -51(2) . . . . ?
O12G P11G O14G C14G 51.2(10) . . . . ?
O15G P11G O14G C14G 176.9(9) . . . . ?
O13G P11G O14G C14G -75.4(12) . . . . ?
O12G P11G O15G C15G 64.6(10) . . . . ?
O14G P11G O15G C15G -61.5(10) . . . . ?
O13G P11G O15G C15G -168.4(9) . . . . ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.119


