# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_p-1
_database_code_depnum_ccdc_archive 'CCDC 902377'
#TrackingRef '14104_web_deposit_cif_file_0_JoseGoicoechea_1348147950.Crystallographic data.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[K(2,2,2-crypt)]2{Co(eta3-As3)[eta4-As4(mes)2)]}*py*0.5tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 K N2 O6), C18 H22 As7 Co, C5 H5 N, 0.5(C7 H8)'
_chemical_formula_sum            'C62.50 H103 As7 Co K2 N5 O12'
_chemical_formula_weight         1778.07

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'
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'
K K 0.3868 1.0657 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.1075(4)
_cell_length_b                   13.6595(4)
_cell_length_c                   24.3451(8)
_cell_angle_alpha                78.450(3)
_cell_angle_beta                 84.386(3)
_cell_angle_gamma                62.288(3)
_cell_volume                     3780.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20097
_cell_measurement_theta_min      3.7033
_cell_measurement_theta_max      76.9373

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1810
_exptl_absorpt_coefficient_mu    6.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_T_max  0.9366
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar 7 2011,18:06:32)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  area
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            56712
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         66.49
_reflns_number_total             13342
_reflns_number_gt                9962
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar 7 2011,18:06:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar 7 2011,18:06:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar 7 2011,18:06:32)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+3.6220P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13342
_refine_ls_number_parameters     800
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.77374(9) 0.65043(9) 0.22081(4) 0.0429(3) Uani 1 1 d . . .
As1 As 0.89991(6) 0.52173(6) 0.29974(3) 0.04060(17) Uani 1 1 d . . .
As2 As 0.86147(6) 0.45218(6) 0.22653(3) 0.04189(17) Uani 1 1 d . . .
As3 As 0.65580(6) 0.55700(6) 0.22894(3) 0.04254(18) Uani 1 1 d . . .
As4 As 0.63213(6) 0.67034(6) 0.29672(3) 0.04106(17) Uani 1 1 d . . .
As5 As 0.78582(8) 0.81976(7) 0.18804(4) 0.0599(2) Uani 1 1 d . . .
As6 As 0.90740(10) 0.65850(9) 0.14791(4) 0.0792(3) Uani 1 1 d . . .
As7 As 0.70593(10) 0.75509(8) 0.12825(4) 0.0747(3) Uani 1 1 d . . .
C1 C 1.0713(5) 0.4587(5) 0.2898(2) 0.0389(13) Uani 1 1 d . . .
C2 C 1.1434(6) 0.3436(6) 0.2952(3) 0.0518(16) Uani 1 1 d . . .
C3 C 1.2635(6) 0.3026(6) 0.2921(3) 0.0586(18) Uani 1 1 d . . .
H3 H 1.3115 0.2240 0.2950 0.070 Uiso 1 1 calc R . .
C4 C 1.3138(6) 0.3742(7) 0.2848(3) 0.0527(17) Uani 1 1 d . . .
C5 C 1.2423(6) 0.4871(6) 0.2821(3) 0.0514(16) Uani 1 1 d . . .
H5 H 1.2751 0.5372 0.2785 0.062 Uiso 1 1 calc R . .
C6 C 1.1215(5) 0.5303(6) 0.2846(3) 0.0440(14) Uani 1 1 d . . .
C7 C 1.0974(8) 0.2584(7) 0.3069(4) 0.076(3) Uani 1 1 d . . .
H7A H 1.1618 0.1826 0.3092 0.113 Uiso 0.50 1 calc PR . .
H7B H 1.0459 0.2724 0.2765 0.113 Uiso 0.50 1 calc PR . .
H7C H 1.0547 0.2648 0.3424 0.113 Uiso 0.50 1 calc PR . .
H7D H 1.0132 0.2973 0.3095 0.113 Uiso 0.50 1 calc PR . .
H7E H 1.1291 0.2075 0.3423 0.113 Uiso 0.50 1 calc PR . .
H7F H 1.1202 0.2150 0.2763 0.113 Uiso 0.50 1 calc PR . .
C8 C 1.4433(6) 0.3276(8) 0.2817(4) 0.070(2) Uani 1 1 d . . .
H8A H 1.4788 0.2458 0.2844 0.106 Uiso 0.50 1 calc PR . .
H8B H 1.4699 0.3457 0.3127 0.106 Uiso 0.50 1 calc PR . .
H8C H 1.4651 0.3609 0.2459 0.106 Uiso 0.50 1 calc PR . .
H8D H 1.4638 0.3891 0.2776 0.106 Uiso 0.50 1 calc PR . .
H8E H 1.4726 0.2893 0.2493 0.106 Uiso 0.50 1 calc PR . .
H8F H 1.4774 0.2740 0.3161 0.106 Uiso 0.50 1 calc PR . .
C9 C 1.0497(6) 0.6554(6) 0.2839(4) 0.062(2) Uani 1 1 d . . .
H9A H 1.1006 0.6909 0.2804 0.093 Uiso 0.50 1 calc PR . .
H9B H 1.0052 0.6677 0.3188 0.093 Uiso 0.50 1 calc PR . .
H9C H 0.9969 0.6885 0.2520 0.093 Uiso 0.50 1 calc PR . .
H9D H 0.9678 0.6738 0.2870 0.093 Uiso 0.50 1 calc PR . .
H9E H 1.0633 0.6970 0.2486 0.093 Uiso 0.50 1 calc PR . .
H9F H 1.0715 0.6762 0.3155 0.093 Uiso 0.50 1 calc PR . .
C11 C 0.4610(5) 0.7659(5) 0.2842(3) 0.0444(14) Uani 1 1 d . . .
C12 C 0.3885(6) 0.7210(7) 0.3085(3) 0.0568(18) Uani 1 1 d . . .
C13 C 0.2687(6) 0.7881(8) 0.3071(3) 0.064(2) Uani 1 1 d . . .
H13 H 0.2199 0.7561 0.3236 0.077 Uiso 1 1 calc R . .
C14 C 0.2205(7) 0.8998(8) 0.2822(3) 0.070(3) Uani 1 1 d . . .
C15 C 0.2912(7) 0.9438(7) 0.2580(3) 0.065(2) Uani 1 1 d . . .
H15 H 0.2583 1.0205 0.2405 0.078 Uiso 1 1 calc R . .
C16 C 0.4122(6) 0.8791(6) 0.2580(3) 0.0554(18) Uani 1 1 d . . .
C17 C 0.4332(7) 0.5996(7) 0.3366(3) 0.0625(19) Uani 1 1 d . . .
H17A H 0.3682 0.5851 0.3511 0.094 Uiso 0.50 1 calc PR . .
H17B H 0.4838 0.5842 0.3677 0.094 Uiso 0.50 1 calc PR . .
H17C H 0.4766 0.5508 0.3093 0.094 Uiso 0.50 1 calc PR . .
H17D H 0.5175 0.5617 0.3343 0.094 Uiso 0.50 1 calc PR . .
H17E H 0.4019 0.5625 0.3177 0.094 Uiso 0.50 1 calc PR . .
H17F H 0.4091 0.5959 0.3761 0.094 Uiso 0.50 1 calc PR . .
C18 C 0.0894(7) 0.9721(10) 0.2809(5) 0.096(4) Uani 1 1 d . . .
H18A H 0.0707 1.0488 0.2619 0.145 Uiso 0.50 1 calc PR . .
H18B H 0.0592 0.9735 0.3194 0.145 Uiso 0.50 1 calc PR . .
H18C H 0.0544 0.9402 0.2606 0.145 Uiso 0.50 1 calc PR . .
H18D H 0.0521 0.9262 0.2993 0.145 Uiso 0.50 1 calc PR . .
H18E H 0.0637 1.0015 0.2419 0.145 Uiso 0.50 1 calc PR . .
H18F H 0.0685 1.0348 0.3007 0.145 Uiso 0.50 1 calc PR . .
C19 C 0.4824(8) 0.9351(7) 0.2261(4) 0.071(2) Uani 1 1 d . . .
H19A H 0.4308 1.0140 0.2116 0.107 Uiso 0.50 1 calc PR . .
H19B H 0.5229 0.8966 0.1949 0.107 Uiso 0.50 1 calc PR . .
H19C H 0.5386 0.9308 0.2514 0.107 Uiso 0.50 1 calc PR . .
H19D H 0.5641 0.8803 0.2270 0.107 Uiso 0.50 1 calc PR . .
H19E H 0.4720 0.9977 0.2437 0.107 Uiso 0.50 1 calc PR . .
H19F H 0.4562 0.9634 0.1872 0.107 Uiso 0.50 1 calc PR . .
K1 K 0.68107(11) 0.09740(10) 0.43221(5) 0.0396(3) Uani 1 1 d . . .
N11 N 0.7149(6) -0.0802(6) 0.3695(3) 0.0686(19) Uani 1 1 d . . .
N12 N 0.6462(5) 0.2733(5) 0.4991(3) 0.0609(16) Uani 1 1 d . . .
O11 O 0.8287(4) -0.1277(4) 0.4767(2) 0.0567(12) Uani 1 1 d . . .
O12 O 0.8290(4) 0.0437(4) 0.5243(2) 0.0581(12) Uani 1 1 d . . .
O13 O 0.4869(4) 0.0848(4) 0.4014(2) 0.0513(11) Uani 1 1 d . . .
O14 O 0.4592(4) 0.2217(4) 0.4794(2) 0.0525(11) Uani 1 1 d . . .
O15 O 0.7924(4) 0.0904(5) 0.3280(2) 0.0737(18) Uani 1 1 d . . .
O16 O 0.7202(4) 0.2771(5) 0.3823(3) 0.0731(17) Uani 1 1 d . . .
C101 C 0.7599(9) -0.1877(7) 0.4089(4) 0.081(3) Uani 1 1 d . . .
H10A H 0.7825 -0.2492 0.3874 0.097 Uiso 1 1 calc R . .
H10B H 0.6972 -0.1881 0.4350 0.097 Uiso 1 1 calc R . .
C102 C 0.8605(8) -0.2112(7) 0.4422(4) 0.075(3) Uani 1 1 d . . .
H10C H 0.8880 -0.2863 0.4661 0.091 Uiso 1 1 calc R . .
H10D H 0.9240 -0.2112 0.4167 0.091 Uiso 1 1 calc R . .
C103 C 0.9252(7) -0.1428(7) 0.5046(4) 0.074(2) Uani 1 1 d . . .
H10E H 0.9761 -0.1217 0.4775 0.089 Uiso 1 1 calc R . .
H10F H 0.9695 -0.2227 0.5218 0.089 Uiso 1 1 calc R . .
C104 C 0.8858(7) -0.0704(7) 0.5495(4) 0.069(2) Uani 1 1 d . . .
H10G H 0.8329 -0.0898 0.5759 0.082 Uiso 1 1 calc R . .
H10H H 0.9532 -0.0843 0.5709 0.082 Uiso 1 1 calc R . .
C105 C 0.7872(8) 0.1129(8) 0.5649(4) 0.069(2) Uani 1 1 d . . .
H10I H 0.8499 0.0933 0.5910 0.083 Uiso 1 1 calc R . .
H10J H 0.7247 0.1015 0.5868 0.083 Uiso 1 1 calc R . .
C106 C 0.7423(8) 0.2335(7) 0.5369(4) 0.072(2) Uani 1 1 d . . .
H10K H 0.7176 0.2809 0.5662 0.087 Uiso 1 1 calc R . .
H10L H 0.8060 0.2435 0.5155 0.087 Uiso 1 1 calc R . .
C107 C 0.6045(8) -0.0585(8) 0.3477(4) 0.079(3) Uani 1 1 d . . .
H10M H 0.6129 -0.1285 0.3375 0.094 Uiso 1 1 calc R . .
H10N H 0.5863 -0.0015 0.3131 0.094 Uiso 1 1 calc R . .
C108 C 0.5046(8) -0.0182(7) 0.3880(4) 0.070(2) Uani 1 1 d . . .
H10O H 0.4341 -0.0078 0.3708 0.084 Uiso 1 1 calc R . .
H10P H 0.5207 -0.0751 0.4226 0.084 Uiso 1 1 calc R . .
C109 C 0.3852(6) 0.1323(7) 0.4322(3) 0.0603(19) Uani 1 1 d . . .
H10Q H 0.3893 0.0801 0.4676 0.072 Uiso 1 1 calc R . .
H10R H 0.3188 0.1450 0.4104 0.072 Uiso 1 1 calc R . .
C110 C 0.3687(6) 0.2410(7) 0.4449(3) 0.061(2) Uani 1 1 d . . .
H11A H 0.3679 0.2920 0.4096 0.073 Uiso 1 1 calc R . .
H11B H 0.2939 0.2774 0.4642 0.073 Uiso 1 1 calc R . .
C111 C 0.4385(6) 0.3215(6) 0.4993(4) 0.065(2) Uani 1 1 d . . .
H11C H 0.3685 0.3450 0.5232 0.078 Uiso 1 1 calc R . .
H11D H 0.4254 0.3830 0.4670 0.078 Uiso 1 1 calc R . .
C112 C 0.5395(7) 0.2999(7) 0.5322(4) 0.067(2) Uani 1 1 d . . .
H11E H 0.5206 0.3671 0.5486 0.080 Uiso 1 1 calc R . .
H11F H 0.5532 0.2365 0.5635 0.080 Uiso 1 1 calc R . .
C113 C 0.7962(9) -0.0821(9) 0.3229(4) 0.090(3) Uani 1 1 d . . .
H11G H 0.7910 -0.1253 0.2960 0.108 Uiso 1 1 calc R . .
H11H H 0.8756 -0.1220 0.3379 0.108 Uiso 1 1 calc R . .
C114 C 0.7751(8) 0.0327(9) 0.2918(3) 0.088(3) Uani 1 1 d . . .
H11I H 0.8285 0.0254 0.2594 0.105 Uiso 1 1 calc R . .
H11J H 0.6951 0.0747 0.2775 0.105 Uiso 1 1 calc R . .
C115 C 0.7826(7) 0.1966(9) 0.3006(4) 0.093(4) Uani 1 1 d . . .
H11K H 0.7034 0.2452 0.2860 0.111 Uiso 1 1 calc R . .
H11L H 0.8369 0.1866 0.2685 0.111 Uiso 1 1 calc R . .
C116 C 0.8086(8) 0.2504(9) 0.3403(4) 0.089(4) Uani 1 1 d . . .
H11M H 0.8845 0.1988 0.3579 0.107 Uiso 1 1 calc R . .
H11N H 0.8115 0.3197 0.3203 0.107 Uiso 1 1 calc R . .
C117 C 0.7278(8) 0.3495(7) 0.4157(5) 0.087(3) Uani 1 1 d . . .
H11O H 0.7176 0.4210 0.3917 0.104 Uiso 1 1 calc R . .
H11P H 0.8045 0.3129 0.4335 0.104 Uiso 1 1 calc R . .
C118 C 0.6369(8) 0.3717(7) 0.4592(5) 0.082(3) Uani 1 1 d . . .
H11Q H 0.6385 0.4261 0.4802 0.098 Uiso 1 1 calc R . .
H11R H 0.5612 0.4076 0.4404 0.098 Uiso 1 1 calc R . .
K2 K 0.24643(9) 0.74158(10) 0.01049(5) 0.0325(2) Uani 1 1 d . . .
N21 N 0.2252(4) 0.6848(5) -0.0987(2) 0.0452(12) Uani 1 1 d . . .
N22 N 0.2683(5) 0.7976(5) 0.1184(2) 0.0482(13) Uani 1 1 d . . .
O21 O 0.3126(4) 0.5184(4) 0.0036(2) 0.0496(11) Uani 1 1 d . . .
O22 O 0.3788(4) 0.5646(4) 0.09906(18) 0.0485(10) Uani 1 1 d . . .
O23 O 0.0234(3) 0.8335(4) -0.03886(17) 0.0403(9) Uani 1 1 d . . .
O24 O 0.0517(3) 0.8458(4) 0.07210(17) 0.0427(9) Uani 1 1 d . . .
O25 O 0.3640(4) 0.7977(4) -0.08524(18) 0.0467(10) Uani 1 1 d . . .
O26 O 0.3385(4) 0.8937(4) 0.0111(2) 0.0505(11) Uani 1 1 d . . .
C201 C 0.2395(6) 0.5677(6) -0.0883(3) 0.0542(17) Uani 1 1 d . . .
H20A H 0.2534 0.5412 -0.1246 0.065 Uiso 1 1 calc R . .
H20B H 0.1666 0.5686 -0.0725 0.065 Uiso 1 1 calc R . .
C202 C 0.3354(6) 0.4862(6) -0.0494(3) 0.0545(17) Uani 1 1 d . . .
H20C H 0.3426 0.4099 -0.0461 0.065 Uiso 1 1 calc R . .
H20D H 0.4089 0.4848 -0.0643 0.065 Uiso 1 1 calc R . .
C203 C 0.3889(6) 0.4347(6) 0.0461(4) 0.059(2) Uani 1 1 d . . .
H20E H 0.4693 0.4193 0.0357 0.071 Uiso 1 1 calc R . .
H20F H 0.3832 0.3641 0.0489 0.071 Uiso 1 1 calc R . .
C204 C 0.3602(7) 0.4723(7) 0.1005(3) 0.063(2) Uani 1 1 d . . .
H20G H 0.2784 0.4923 0.1098 0.076 Uiso 1 1 calc R . .
H20H H 0.4085 0.4105 0.1301 0.076 Uiso 1 1 calc R . .
C205 C 0.3691(7) 0.5937(7) 0.1538(3) 0.065(2) Uani 1 1 d . . .
H20I H 0.4351 0.5354 0.1771 0.078 Uiso 1 1 calc R . .
H20J H 0.2974 0.5964 0.1723 0.078 Uiso 1 1 calc R . .
C206 C 0.3675(7) 0.7051(7) 0.1493(3) 0.067(2) Uani 1 1 d . . .
H20K H 0.3667 0.7202 0.1875 0.080 Uiso 1 1 calc R . .
H20L H 0.4390 0.7020 0.1304 0.080 Uiso 1 1 calc R . .
C207 C 0.1126(6) 0.7641(7) -0.1230(3) 0.0561(18) Uani 1 1 d . . .
H20M H 0.1001 0.7360 -0.1549 0.067 Uiso 1 1 calc R . .
H20N H 0.1126 0.8370 -0.1379 0.067 Uiso 1 1 calc R . .
C208 C 0.0143(6) 0.7827(7) -0.0823(3) 0.0540(17) Uani 1 1 d . . .
H20O H -0.0596 0.8316 -0.1022 0.065 Uiso 1 1 calc R . .
H20P H 0.0151 0.7099 -0.0659 0.065 Uiso 1 1 calc R . .
C209 C -0.0613(5) 0.8391(6) 0.0044(3) 0.0454(14) Uani 1 1 d . . .
H20Q H -0.0452 0.7622 0.0234 0.055 Uiso 1 1 calc R . .
H20R H -0.1389 0.8756 -0.0125 0.055 Uiso 1 1 calc R . .
C210 C -0.0584(5) 0.9041(6) 0.0459(3) 0.0438(14) Uani 1 1 d . . .
H21A H -0.0717 0.9802 0.0268 0.053 Uiso 1 1 calc R . .
H21B H -0.1198 0.9120 0.0744 0.053 Uiso 1 1 calc R . .
C211 C 0.0539(6) 0.8935(7) 0.1177(3) 0.0532(17) Uani 1 1 d . . .
H21C H -0.0145 0.9044 0.1419 0.064 Uiso 1 1 calc R . .
H21D H 0.0517 0.9677 0.1039 0.064 Uiso 1 1 calc R . .
C212 C 0.1624(6) 0.8166(7) 0.1509(3) 0.0579(19) Uani 1 1 d . . .
H21E H 0.1620 0.8492 0.1838 0.069 Uiso 1 1 calc R . .
H21F H 0.1625 0.7433 0.1650 0.069 Uiso 1 1 calc R . .
C213 C 0.3172(6) 0.6903(7) -0.1361(3) 0.0571(19) Uani 1 1 d . . .
H21G H 0.3017 0.6862 -0.1743 0.069 Uiso 1 1 calc R . .
H21H H 0.3909 0.6240 -0.1236 0.069 Uiso 1 1 calc R . .
C214 C 0.3300(6) 0.7950(7) -0.1384(3) 0.060(2) Uani 1 1 d . . .
H21I H 0.3886 0.7968 -0.1669 0.072 Uiso 1 1 calc R . .
H21J H 0.2558 0.8621 -0.1493 0.072 Uiso 1 1 calc R . .
C215 C 0.3813(7) 0.8935(6) -0.0864(4) 0.062(2) Uani 1 1 d . . .
H21K H 0.3081 0.9625 -0.0961 0.075 Uiso 1 1 calc R . .
H21L H 0.4391 0.8945 -0.1156 0.075 Uiso 1 1 calc R . .
C216 C 0.4209(6) 0.8922(6) -0.0324(4) 0.062(2) Uani 1 1 d . . .
H21M H 0.4950 0.8240 -0.0231 0.074 Uiso 1 1 calc R . .
H21N H 0.4343 0.9585 -0.0348 0.074 Uiso 1 1 calc R . .
C217 C 0.3745(7) 0.8948(8) 0.0637(4) 0.070(2) Uani 1 1 d . . .
H21O H 0.3871 0.9616 0.0613 0.083 Uiso 1 1 calc R . .
H21P H 0.4483 0.8270 0.0743 0.083 Uiso 1 1 calc R . .
C218 C 0.2856(7) 0.8976(7) 0.1072(3) 0.064(2) Uani 1 1 d . . .
H21Q H 0.3081 0.9076 0.1425 0.077 Uiso 1 1 calc R . .
H21R H 0.2115 0.9637 0.0951 0.077 Uiso 1 1 calc R . .
N1P N 0.1614(6) 0.3489(6) 0.1302(3) 0.109(3) Uani 1 1 d G . .
C1P C 0.1298(6) 0.3969(6) 0.0762(4) 0.087(3) Uani 1 1 d G . .
H1P H 0.0711 0.4722 0.0677 0.105 Uiso 1 1 calc R . .
C2P C 0.1820(7) 0.3376(9) 0.0345(3) 0.109(5) Uani 1 1 d G . .
H2P H 0.1598 0.3712 -0.0033 0.131 Uiso 1 1 calc R . .
C3P C 0.2657(7) 0.2302(8) 0.0467(4) 0.106(5) Uani 1 1 d G . .
H3P H 0.3023 0.1886 0.0174 0.127 Uiso 1 1 calc R . .
C4P C 0.2973(5) 0.1822(6) 0.1007(4) 0.085(3) Uani 1 1 d G . .
H4P H 0.3560 0.1069 0.1092 0.102 Uiso 1 1 calc R . .
C5P C 0.2451(6) 0.2416(6) 0.1424(3) 0.090(3) Uani 1 1 d G . .
H5P H 0.2673 0.2079 0.1802 0.108 Uiso 1 1 calc R . .
C1U C 0.1654(18) 0.5417(18) 0.4437(14) 0.142(13) Uani 0.50 1 d PDU A 1
H1U1 H 0.2096 0.5528 0.4700 0.213 Uiso 0.25 1 calc PR A 1
H1U2 H 0.1263 0.6114 0.4168 0.213 Uiso 0.25 1 calc PR A 1
H1U3 H 0.2178 0.4813 0.4236 0.213 Uiso 0.25 1 calc PR A 1
H1U4 H 0.1596 0.5442 0.4036 0.213 Uiso 0.25 1 calc PR A 1
H1U5 H 0.2428 0.4856 0.4569 0.213 Uiso 0.25 1 calc PR A 1
H1U6 H 0.1513 0.6157 0.4500 0.213 Uiso 0.25 1 calc PR A 1
C2U C 0.0848(11) 0.5133(7) 0.4728(5) 0.104(4) Uani 1 1 d DU . .
H2U H 0.1465 0.5228 0.4528 0.124 Uiso 0.50 1 calc PR A 2
C3U C 0.0715(13) 0.5205(8) 0.5285(5) 0.102(4) Uani 1 1 d . . .
H3U H 0.1221 0.5349 0.5473 0.123 Uiso 1 1 calc R . .
C4U C 0.0144(12) 0.4932(7) 0.4452(4) 0.097(4) Uani 1 1 d D . .
H4U H 0.0269 0.4890 0.4064 0.117 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0503(6) 0.0384(6) 0.0394(5) 0.0010(4) -0.0080(4) -0.0214(5)
As1 0.0397(3) 0.0494(4) 0.0358(3) -0.0013(3) -0.0071(2) -0.0241(3)
As2 0.0408(4) 0.0404(4) 0.0438(4) -0.0063(3) -0.0089(3) -0.0168(3)
As3 0.0397(4) 0.0409(4) 0.0485(4) -0.0147(3) -0.0102(3) -0.0152(3)
As4 0.0431(4) 0.0391(4) 0.0420(3) -0.0104(3) -0.0083(3) -0.0169(3)
As5 0.0786(6) 0.0478(4) 0.0575(5) 0.0058(4) -0.0104(4) -0.0364(4)
As6 0.0936(7) 0.0635(6) 0.0643(6) 0.0022(4) 0.0223(5) -0.0317(5)
As7 0.1104(8) 0.0629(6) 0.0495(5) 0.0091(4) -0.0306(5) -0.0401(6)
C1 0.032(3) 0.047(3) 0.036(3) -0.004(3) -0.004(2) -0.018(3)
C2 0.059(4) 0.053(4) 0.048(4) 0.008(3) -0.019(3) -0.032(3)
C3 0.053(4) 0.049(4) 0.060(4) -0.003(3) -0.011(3) -0.013(3)
C4 0.043(4) 0.063(5) 0.051(4) -0.004(3) -0.002(3) -0.025(3)
C5 0.043(4) 0.064(4) 0.056(4) -0.009(3) 0.003(3) -0.033(3)
C6 0.037(3) 0.047(4) 0.048(3) -0.010(3) -0.003(3) -0.017(3)
C7 0.068(5) 0.046(4) 0.108(7) 0.018(4) -0.040(5) -0.027(4)
C8 0.041(4) 0.074(6) 0.078(5) 0.002(4) -0.002(4) -0.017(4)
C9 0.051(4) 0.051(4) 0.094(6) -0.020(4) -0.004(4) -0.028(3)
C11 0.036(3) 0.042(3) 0.051(3) -0.017(3) -0.014(3) -0.008(3)
C12 0.052(4) 0.068(5) 0.048(4) -0.028(4) -0.001(3) -0.019(4)
C13 0.048(4) 0.078(6) 0.066(5) -0.038(4) 0.006(3) -0.020(4)
C14 0.044(4) 0.085(6) 0.062(5) -0.042(5) -0.006(3) -0.003(4)
C15 0.060(5) 0.052(4) 0.064(5) -0.027(4) -0.016(4) 0.001(4)
C16 0.056(4) 0.052(4) 0.052(4) -0.024(3) -0.011(3) -0.011(3)
C17 0.056(4) 0.075(5) 0.068(5) -0.025(4) 0.010(4) -0.037(4)
C18 0.044(5) 0.109(8) 0.108(8) -0.057(7) -0.003(5) 0.003(5)
C19 0.071(5) 0.047(4) 0.087(6) -0.001(4) -0.024(4) -0.020(4)
K1 0.0376(6) 0.0326(6) 0.0422(6) -0.0028(5) 0.0017(5) -0.0126(5)
N11 0.084(5) 0.052(4) 0.050(3) -0.024(3) -0.003(3) -0.008(3)
N12 0.051(3) 0.042(3) 0.092(5) -0.020(3) -0.013(3) -0.018(3)
O11 0.051(3) 0.035(2) 0.069(3) -0.008(2) -0.007(2) -0.006(2)
O12 0.051(3) 0.046(3) 0.068(3) -0.004(2) -0.018(2) -0.013(2)
O13 0.055(3) 0.054(3) 0.051(3) -0.010(2) -0.001(2) -0.030(2)
O14 0.037(2) 0.050(3) 0.066(3) -0.023(2) 0.002(2) -0.011(2)
O15 0.054(3) 0.090(4) 0.044(3) 0.014(3) 0.008(2) -0.017(3)
O16 0.050(3) 0.065(3) 0.098(4) 0.028(3) -0.008(3) -0.036(3)
C101 0.122(8) 0.037(4) 0.069(5) -0.026(4) -0.011(5) -0.015(5)
C102 0.081(6) 0.037(4) 0.079(6) -0.016(4) -0.004(4) 0.001(4)
C103 0.050(4) 0.042(4) 0.114(7) -0.003(4) -0.015(4) -0.008(3)
C104 0.062(5) 0.055(5) 0.081(6) 0.011(4) -0.035(4) -0.023(4)
C105 0.068(5) 0.076(6) 0.064(5) -0.015(4) -0.015(4) -0.030(4)
C106 0.072(5) 0.057(5) 0.094(6) -0.025(4) -0.017(5) -0.027(4)
C107 0.100(7) 0.066(5) 0.073(5) -0.035(5) -0.018(5) -0.028(5)
C108 0.092(6) 0.058(5) 0.071(5) -0.011(4) -0.018(4) -0.041(5)
C109 0.048(4) 0.081(6) 0.062(4) -0.012(4) -0.002(3) -0.037(4)
C110 0.033(3) 0.070(5) 0.061(4) -0.011(4) -0.002(3) -0.008(3)
C111 0.050(4) 0.045(4) 0.089(6) -0.027(4) 0.004(4) -0.008(3)
C112 0.063(5) 0.043(4) 0.087(6) -0.035(4) -0.001(4) -0.009(4)
C113 0.098(7) 0.087(7) 0.056(5) -0.041(5) 0.006(5) -0.007(6)
C114 0.070(6) 0.109(8) 0.041(4) -0.007(5) 0.007(4) -0.009(5)
C115 0.038(4) 0.107(8) 0.075(6) 0.049(6) 0.003(4) -0.010(4)
C116 0.059(5) 0.102(8) 0.096(7) 0.053(6) -0.024(5) -0.050(5)
C117 0.074(6) 0.052(5) 0.139(9) 0.026(5) -0.031(6) -0.044(5)
C118 0.072(6) 0.038(4) 0.135(9) -0.003(5) -0.034(6) -0.024(4)
K2 0.0310(6) 0.0312(6) 0.0326(5) -0.0062(4) -0.0028(4) -0.0114(5)
N21 0.036(3) 0.056(3) 0.036(3) -0.015(2) -0.005(2) -0.011(2)
N22 0.044(3) 0.053(3) 0.043(3) -0.018(2) -0.005(2) -0.014(3)
O21 0.044(2) 0.034(2) 0.067(3) -0.011(2) -0.019(2) -0.0099(19)
O22 0.050(2) 0.048(3) 0.045(2) 0.004(2) -0.0126(19) -0.023(2)
O23 0.033(2) 0.048(2) 0.041(2) -0.0106(18) 0.0004(16) -0.0185(18)
O24 0.033(2) 0.051(3) 0.040(2) -0.0115(19) 0.0028(16) -0.0153(19)
O25 0.042(2) 0.039(2) 0.045(2) 0.0060(19) 0.0027(18) -0.0134(19)
O26 0.042(2) 0.051(3) 0.068(3) -0.022(2) 0.012(2) -0.026(2)
C201 0.053(4) 0.055(4) 0.056(4) -0.030(3) -0.008(3) -0.016(3)
C202 0.044(4) 0.040(4) 0.079(5) -0.023(3) -0.004(3) -0.013(3)
C203 0.051(4) 0.031(3) 0.096(6) 0.002(3) -0.035(4) -0.017(3)
C204 0.063(5) 0.059(5) 0.070(5) 0.016(4) -0.029(4) -0.034(4)
C205 0.059(4) 0.073(5) 0.037(3) 0.005(3) -0.015(3) -0.012(4)
C206 0.061(5) 0.077(6) 0.049(4) -0.023(4) -0.016(3) -0.014(4)
C207 0.047(4) 0.072(5) 0.045(4) -0.019(3) -0.009(3) -0.018(3)
C208 0.037(3) 0.061(4) 0.061(4) -0.019(3) -0.008(3) -0.016(3)
C209 0.034(3) 0.054(4) 0.050(3) 0.002(3) -0.001(3) -0.025(3)
C210 0.028(3) 0.047(4) 0.046(3) -0.004(3) 0.008(2) -0.012(3)
C211 0.046(4) 0.068(5) 0.045(3) -0.020(3) 0.008(3) -0.022(3)
C212 0.052(4) 0.081(5) 0.041(3) -0.018(3) -0.001(3) -0.027(4)
C213 0.045(4) 0.074(5) 0.038(3) -0.015(3) 0.000(3) -0.014(3)
C214 0.045(4) 0.073(5) 0.040(3) 0.004(3) 0.003(3) -0.015(3)
C215 0.058(4) 0.041(4) 0.078(5) -0.004(4) 0.025(4) -0.021(3)
C216 0.049(4) 0.047(4) 0.100(6) -0.032(4) 0.031(4) -0.030(3)
C217 0.065(5) 0.082(6) 0.086(6) -0.037(5) 0.008(4) -0.047(5)
C218 0.065(5) 0.075(5) 0.069(5) -0.042(4) 0.005(4) -0.035(4)
N1P 0.089(6) 0.115(8) 0.157(10) -0.037(7) 0.022(6) -0.074(6)
C1P 0.075(6) 0.095(8) 0.110(8) 0.000(7) -0.013(6) -0.059(6)
C2P 0.109(9) 0.184(15) 0.100(8) -0.030(9) 0.015(7) -0.121(11)
C3P 0.064(6) 0.152(12) 0.156(12) -0.081(10) 0.045(7) -0.082(8)
C4P 0.050(5) 0.075(6) 0.141(10) -0.042(7) 0.012(6) -0.032(5)
C5P 0.084(7) 0.073(7) 0.122(9) -0.008(6) 0.003(6) -0.047(6)
C1U 0.077(14) 0.046(11) 0.27(4) 0.000(17) -0.019(16) -0.007(10)
C2U 0.122(9) 0.034(4) 0.109(9) -0.007(5) 0.005(7) -0.001(5)
C3U 0.150(12) 0.046(5) 0.070(7) -0.013(5) -0.028(7) -0.004(6)
C4U 0.159(11) 0.036(4) 0.056(5) -0.018(4) -0.040(6) 0.001(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 As5 2.3641(13) . ?
Co1 As2 2.3789(13) . ?
Co1 As3 2.3941(13) . ?
Co1 As6 2.3925(14) . ?
Co1 As7 2.4148(13) . ?
Co1 As4 2.4486(13) . ?
Co1 As1 2.4665(12) . ?
As1 C1 2.006(6) . ?
As1 As2 2.3733(9) . ?
As1 As4 3.1321(10) . ?
As2 As3 2.3945(10) . ?
As3 As4 2.3859(9) . ?
As4 C11 2.019(6) . ?
As5 As6 2.3745(14) . ?
As5 As7 2.3809(13) . ?
As6 As7 2.3869(17) . ?
C1 C6 1.392(9) . ?
C1 C2 1.394(10) . ?
C2 C3 1.404(10) . ?
C2 C7 1.512(10) . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(10) . ?
C4 C8 1.510(10) . ?
C5 C6 1.410(9) . ?
C5 H5 0.9500 . ?
C6 C9 1.517(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 H9F 0.9800 . ?
C11 C12 1.385(11) . ?
C11 C16 1.405(10) . ?
C12 C13 1.402(10) . ?
C12 C17 1.510(12) . ?
C13 C14 1.378(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(13) . ?
C14 C18 1.533(11) . ?
C15 C16 1.412(11) . ?
C15 H15 0.9500 . ?
C16 C19 1.519(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
K1 O16 2.759(5) . ?
K1 O15 2.796(5) . ?
K1 O13 2.811(5) . ?
K1 O11 2.813(5) . ?
K1 O12 2.863(5) . ?
K1 O14 2.863(4) . ?
K1 N11 2.960(6) . ?
K1 N12 3.004(6) . ?
N11 C107 1.467(11) . ?
N11 C101 1.471(11) . ?
N11 C113 1.474(12) . ?
N12 C106 1.456(10) . ?
N12 C118 1.454(11) . ?
N12 C112 1.470(10) . ?
O11 C103 1.405(10) . ?
O11 C102 1.432(9) . ?
O12 C105 1.398(10) . ?
O12 C104 1.409(9) . ?
O13 C109 1.399(9) . ?
O13 C108 1.415(9) . ?
O14 C110 1.413(8) . ?
O14 C111 1.435(9) . ?
O15 C114 1.390(12) . ?
O15 C115 1.422(11) . ?
O16 C116 1.431(12) . ?
O16 C117 1.442(12) . ?
C101 C102 1.488(13) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.512(12) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.500(12) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.507(13) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.491(11) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.494(11) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.506(14) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.475(16) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.475(14) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
K2 O24 2.742(4) . ?
K2 O21 2.791(4) . ?
K2 O25 2.842(4) . ?
K2 O26 2.849(5) . ?
K2 O22 2.872(4) . ?
K2 O23 2.869(4) . ?
K2 N22 2.954(5) . ?
K2 N21 2.986(5) . ?
N21 C213 1.458(9) . ?
N21 C207 1.459(8) . ?
N21 C201 1.492(9) . ?
N22 C218 1.455(10) . ?
N22 C206 1.462(9) . ?
N22 C212 1.468(9) . ?
O21 C202 1.405(9) . ?
O21 C203 1.428(8) . ?
O22 C204 1.384(9) . ?
O22 C205 1.443(8) . ?
O23 C208 1.417(8) . ?
O23 C209 1.440(7) . ?
O24 C211 1.404(8) . ?
O24 C210 1.426(7) . ?
O25 C214 1.421(9) . ?
O25 C215 1.423(9) . ?
O26 C217 1.415(9) . ?
O26 C216 1.433(8) . ?
C201 C202 1.492(10) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.469(12) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.493(12) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.501(10) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.487(9) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.509(10) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.507(12) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.451(12) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.487(11) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
N1P C5P 1.355(4) . ?
N1P C1P 1.355(4) . ?
C1P C2P 1.355(4) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.355(4) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.355(4) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.355(4) . ?
C4P H4P 0.9500 . ?
C5P H5P 0.9500 . ?
C1U C2U 1.377(17) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
C1U H1U4 0.9800 . ?
C1U H1U5 0.9800 . ?
C1U H1U6 0.9800 . ?
C2U C4U 1.346(13) . ?
C2U C3U 1.368(15) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.311(18) 2_566 ?
C3U H3U 0.9500 . ?
C4U C3U 1.311(18) 2_566 ?
C4U H4U 0.9500 . ?

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
As5 Co1 As2 147.55(6) . . ?
As5 Co1 As3 146.00(5) . . ?
As2 Co1 As3 60.22(3) . . ?
As5 Co1 As6 59.89(4) . . ?
As2 Co1 As6 88.88(5) . . ?
As3 Co1 As6 128.42(6) . . ?
As5 Co1 As7 59.75(4) . . ?
As2 Co1 As7 113.90(5) . . ?
As3 Co1 As7 94.37(5) . . ?
As6 Co1 As7 59.54(5) . . ?
As5 Co1 As4 111.59(5) . . ?
As2 Co1 As4 99.31(4) . . ?
As3 Co1 As4 59.02(3) . . ?
As6 Co1 As4 171.39(6) . . ?
As7 Co1 As4 118.46(5) . . ?
As5 Co1 As1 116.66(5) . . ?
As2 Co1 As1 58.62(3) . . ?
As3 Co1 As1 94.56(4) . . ?
As6 Co1 As1 103.17(5) . . ?
As7 Co1 As1 162.35(6) . . ?
As4 Co1 As1 79.17(4) . . ?
C1 As1 As2 98.44(17) . . ?
C1 As1 Co1 119.03(17) . . ?
As2 As1 Co1 58.84(3) . . ?
C1 As1 As4 166.41(18) . . ?
As2 As1 As4 82.64(3) . . ?
Co1 As1 As4 50.16(3) . . ?
As1 As2 Co1 62.53(3) . . ?
As1 As2 As3 97.02(3) . . ?
Co1 As2 As3 60.20(3) . . ?
As4 As3 Co1 61.63(3) . . ?
As4 As3 As2 100.66(3) . . ?
Co1 As3 As2 59.58(3) . . ?
C11 As4 As3 94.70(17) . . ?
C11 As4 Co1 122.5(2) . . ?
As3 As4 Co1 59.35(3) . . ?
C11 As4 As1 172.71(18) . . ?
As3 As4 As1 79.41(3) . . ?
Co1 As4 As1 50.67(3) . . ?
Co1 As5 As6 60.65(4) . . ?
Co1 As5 As7 61.18(4) . . ?
As6 As5 As7 60.26(5) . . ?
As5 As6 As7 60.01(4) . . ?
As5 As6 Co1 59.46(4) . . ?
As7 As6 Co1 60.69(4) . . ?
As5 As7 As6 59.74(4) . . ?
As5 As7 Co1 59.07(4) . . ?
As6 As7 Co1 59.77(4) . . ?
C6 C1 C2 118.4(6) . . ?
C6 C1 As1 119.0(5) . . ?
C2 C1 As1 122.1(5) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 C7 122.3(7) . . ?
C3 C2 C7 117.5(7) . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 C8 121.7(7) . . ?
C3 C4 C8 120.3(7) . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 C9 121.8(6) . . ?
C5 C6 C9 117.8(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7D 109.5 . . ?
H7A C7 H7D 141.1 . . ?
H7B C7 H7D 56.3 . . ?
H7C C7 H7D 56.3 . . ?
C2 C7 H7E 109.5 . . ?
H7A C7 H7E 56.3 . . ?
H7B C7 H7E 141.1 . . ?
H7C C7 H7E 56.3 . . ?
H7D C7 H7E 109.5 . . ?
C2 C7 H7F 109.5 . . ?
H7A C7 H7F 56.3 . . ?
H7B C7 H7F 56.3 . . ?
H7C C7 H7F 141.1 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8D 109.5 . . ?
H8A C8 H8D 141.1 . . ?
H8B C8 H8D 56.3 . . ?
H8C C8 H8D 56.3 . . ?
C4 C8 H8E 109.5 . . ?
H8A C8 H8E 56.3 . . ?
H8B C8 H8E 141.1 . . ?
H8C C8 H8E 56.3 . . ?
H8D C8 H8E 109.5 . . ?
C4 C8 H8F 109.5 . . ?
H8A C8 H8F 56.3 . . ?
H8B C8 H8F 56.3 . . ?
H8C C8 H8F 141.1 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9D 109.5 . . ?
H9A C9 H9D 141.1 . . ?
H9B C9 H9D 56.3 . . ?
H9C C9 H9D 56.3 . . ?
C6 C9 H9E 109.5 . . ?
H9A C9 H9E 56.3 . . ?
H9B C9 H9E 141.1 . . ?
H9C C9 H9E 56.3 . . ?
H9D C9 H9E 109.5 . . ?
C6 C9 H9F 109.5 . . ?
H9A C9 H9F 56.3 . . ?
H9B C9 H9F 56.3 . . ?
H9C C9 H9F 141.1 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C12 C11 C16 118.8(6) . . ?
C12 C11 As4 117.8(5) . . ?
C16 C11 As4 123.0(5) . . ?
C11 C12 C13 120.2(8) . . ?
C11 C12 C17 122.4(6) . . ?
C13 C12 C17 117.4(8) . . ?
C14 C13 C12 121.3(9) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 C18 120.7(10) . . ?
C13 C14 C18 120.7(10) . . ?
C14 C15 C16 122.1(8) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 119.0(8) . . ?
C11 C16 C19 123.5(7) . . ?
C15 C16 C19 117.4(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C12 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C12 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C18 H18D 109.5 . . ?
H18A C18 H18D 141.1 . . ?
H18B C18 H18D 56.3 . . ?
H18C C18 H18D 56.3 . . ?
C14 C18 H18E 109.5 . . ?
H18A C18 H18E 56.3 . . ?
H18B C18 H18E 141.1 . . ?
H18C C18 H18E 56.3 . . ?
H18D C18 H18E 109.5 . . ?
C14 C18 H18F 109.5 . . ?
H18A C18 H18F 56.3 . . ?
H18B C18 H18F 56.3 . . ?
H18C C18 H18F 141.1 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19D 109.5 . . ?
H19A C19 H19D 141.1 . . ?
H19B C19 H19D 56.3 . . ?
H19C C19 H19D 56.3 . . ?
C16 C19 H19E 109.5 . . ?
H19A C19 H19E 56.3 . . ?
H19B C19 H19E 141.1 . . ?
H19C C19 H19E 56.3 . . ?
H19D C19 H19E 109.5 . . ?
C16 C19 H19F 109.5 . . ?
H19A C19 H19F 56.3 . . ?
H19B C19 H19F 56.3 . . ?
H19C C19 H19F 141.1 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
O16 K1 O15 61.3(2) . . ?
O16 K1 O13 119.54(16) . . ?
O15 K1 O13 98.55(17) . . ?
O16 K1 O11 132.96(16) . . ?
O15 K1 O11 94.31(16) . . ?
O13 K1 O11 102.48(15) . . ?
O16 K1 O12 92.39(17) . . ?
O15 K1 O12 113.62(17) . . ?
O13 K1 O12 143.22(15) . . ?
O11 K1 O12 59.43(15) . . ?
O16 K1 O14 97.85(16) . . ?
O15 K1 O14 138.98(16) . . ?
O13 K1 O14 59.37(14) . . ?
O11 K1 O14 122.63(16) . . ?
O12 K1 O14 101.32(15) . . ?
O16 K1 N11 121.2(2) . . ?
O15 K1 N11 60.9(2) . . ?
O13 K1 N11 60.99(18) . . ?
O11 K1 N11 61.16(17) . . ?
O12 K1 N11 119.54(17) . . ?
O14 K1 N11 119.13(19) . . ?
O16 K1 N12 60.5(2) . . ?
O15 K1 N12 120.6(2) . . ?
O13 K1 N12 118.78(16) . . ?
O11 K1 N12 117.57(17) . . ?
O12 K1 N12 59.47(16) . . ?
O14 K1 N12 60.30(16) . . ?
N11 K1 N12 178.3(2) . . ?
C107 N11 C101 108.3(8) . . ?
C107 N11 C113 110.1(7) . . ?
C101 N11 C113 111.5(7) . . ?
C107 N11 K1 110.2(4) . . ?
C101 N11 K1 107.8(4) . . ?
C113 N11 K1 108.9(6) . . ?
C106 N12 C118 110.3(7) . . ?
C106 N12 C112 109.0(7) . . ?
C118 N12 C112 110.5(7) . . ?
C106 N12 K1 111.0(4) . . ?
C118 N12 K1 107.0(6) . . ?
C112 N12 K1 109.0(4) . . ?
C103 O11 C102 110.8(6) . . ?
C103 O11 K1 114.2(4) . . ?
C102 O11 K1 118.7(4) . . ?
C105 O12 C104 111.0(6) . . ?
C105 O12 K1 117.4(4) . . ?
C104 O12 K1 116.4(4) . . ?
C109 O13 C108 111.3(6) . . ?
C109 O13 K1 118.0(4) . . ?
C108 O13 K1 117.4(5) . . ?
C110 O14 C111 111.6(6) . . ?
C110 O14 K1 112.0(4) . . ?
C111 O14 K1 117.7(4) . . ?
C114 O15 C115 112.5(7) . . ?
C114 O15 K1 117.6(5) . . ?
C115 O15 K1 113.3(5) . . ?
C116 O16 C117 111.0(7) . . ?
C116 O16 K1 113.5(5) . . ?
C117 O16 K1 120.7(5) . . ?
N11 C101 C102 114.5(8) . . ?
N11 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
N11 C101 H10B 108.6 . . ?
C102 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
O11 C102 C101 110.2(6) . . ?
O11 C102 H10C 109.6 . . ?
C101 C102 H10C 109.6 . . ?
O11 C102 H10D 109.6 . . ?
C101 C102 H10D 109.6 . . ?
H10C C102 H10D 108.1 . . ?
O11 C103 C104 109.4(6) . . ?
O11 C103 H10E 109.8 . . ?
C104 C103 H10E 109.8 . . ?
O11 C103 H10F 109.8 . . ?
C104 C103 H10F 109.8 . . ?
H10E C103 H10F 108.2 . . ?
O12 C104 C103 109.5(7) . . ?
O12 C104 H10G 109.8 . . ?
C103 C104 H10G 109.8 . . ?
O12 C104 H10H 109.8 . . ?
C103 C104 H10H 109.8 . . ?
H10G C104 H10H 108.2 . . ?
O12 C105 C106 109.7(7) . . ?
O12 C105 H10I 109.7 . . ?
C106 C105 H10I 109.7 . . ?
O12 C105 H10J 109.7 . . ?
C106 C105 H10J 109.7 . . ?
H10I C105 H10J 108.2 . . ?
N12 C106 C105 114.6(7) . . ?
N12 C106 H10K 108.6 . . ?
C105 C106 H10K 108.6 . . ?
N12 C106 H10L 108.6 . . ?
C105 C106 H10L 108.6 . . ?
H10K C106 H10L 107.6 . . ?
N11 C107 C108 114.5(7) . . ?
N11 C107 H10M 108.6 . . ?
C108 C107 H10M 108.6 . . ?
N11 C107 H10N 108.6 . . ?
C108 C107 H10N 108.6 . . ?
H10M C107 H10N 107.6 . . ?
O13 C108 C107 110.0(7) . . ?
O13 C108 H10O 109.7 . . ?
C107 C108 H10O 109.7 . . ?
O13 C108 H10P 109.7 . . ?
C107 C108 H10P 109.7 . . ?
H10O C108 H10P 108.2 . . ?
O13 C109 C110 109.8(6) . . ?
O13 C109 H10Q 109.7 . . ?
C110 C109 H10Q 109.7 . . ?
O13 C109 H10R 109.7 . . ?
C110 C109 H10R 109.7 . . ?
H10Q C109 H10R 108.2 . . ?
O14 C110 C109 109.7(6) . . ?
O14 C110 H11A 109.7 . . ?
C109 C110 H11A 109.7 . . ?
O14 C110 H11B 109.7 . . ?
C109 C110 H11B 109.7 . . ?
H11A C110 H11B 108.2 . . ?
O14 C111 C112 110.0(6) . . ?
O14 C111 H11C 109.7 . . ?
C112 C111 H11C 109.7 . . ?
O14 C111 H11D 109.7 . . ?
C112 C111 H11D 109.7 . . ?
H11C C111 H11D 108.2 . . ?
N12 C112 C111 113.9(7) . . ?
N12 C112 H11E 108.8 . . ?
C111 C112 H11E 108.8 . . ?
N12 C112 H11F 108.8 . . ?
C111 C112 H11F 108.8 . . ?
H11E C112 H11F 107.7 . . ?
N11 C113 C114 114.0(7) . . ?
N11 C113 H11G 108.8 . . ?
C114 C113 H11G 108.8 . . ?
N11 C113 H11H 108.8 . . ?
C114 C113 H11H 108.8 . . ?
H11G C113 H11H 107.7 . . ?
O15 C114 C113 109.2(7) . . ?
O15 C114 H11I 109.8 . . ?
C113 C114 H11I 109.8 . . ?
O15 C114 H11J 109.8 . . ?
C113 C114 H11J 109.8 . . ?
H11I C114 H11J 108.3 . . ?
O15 C115 C116 109.8(7) . . ?
O15 C115 H11K 109.7 . . ?
C116 C115 H11K 109.7 . . ?
O15 C115 H11L 109.7 . . ?
C116 C115 H11L 109.7 . . ?
H11K C115 H11L 108.2 . . ?
O16 C116 C115 108.5(7) . . ?
O16 C116 H11M 110.0 . . ?
C115 C116 H11M 110.0 . . ?
O16 C116 H11N 110.0 . . ?
C115 C116 H11N 110.0 . . ?
H11M C116 H11N 108.4 . . ?
O16 C117 C118 108.7(7) . . ?
O16 C117 H11O 110.0 . . ?
C118 C117 H11O 110.0 . . ?
O16 C117 H11P 110.0 . . ?
C118 C117 H11P 110.0 . . ?
H11O C117 H11P 108.3 . . ?
N12 C118 C117 115.1(7) . . ?
N12 C118 H11Q 108.5 . . ?
C117 C118 H11Q 108.5 . . ?
N12 C118 H11R 108.5 . . ?
C117 C118 H11R 108.5 . . ?
H11Q C118 H11R 107.5 . . ?
O24 K2 O21 116.41(15) . . ?
O24 K2 O25 138.71(14) . . ?
O21 K2 O25 99.53(15) . . ?
O24 K2 O26 97.11(13) . . ?
O21 K2 O26 141.91(14) . . ?
O25 K2 O26 59.60(14) . . ?
O24 K2 O22 97.39(13) . . ?
O21 K2 O22 60.08(14) . . ?
O25 K2 O22 118.79(13) . . ?
O26 K2 O22 100.07(14) . . ?
O24 K2 O23 60.06(12) . . ?
O21 K2 O23 96.27(13) . . ?
O25 K2 O23 98.24(13) . . ?
O26 K2 O23 116.88(14) . . ?
O22 K2 O23 137.71(13) . . ?
O24 K2 N22 60.87(14) . . ?
O21 K2 N22 119.28(16) . . ?
O25 K2 N22 118.96(16) . . ?
O26 K2 N22 60.95(16) . . ?
O22 K2 N22 60.54(15) . . ?
O23 K2 N22 119.82(14) . . ?
O24 K2 N21 119.35(13) . . ?
O21 K2 N21 60.73(15) . . ?
O25 K2 N21 60.84(15) . . ?
O26 K2 N21 118.89(16) . . ?
O22 K2 N21 119.42(15) . . ?
O23 K2 N21 60.37(13) . . ?
N22 K2 N21 179.77(16) . . ?
C213 N21 C207 110.6(6) . . ?
C213 N21 C201 109.0(5) . . ?
C207 N21 C201 110.7(6) . . ?
C213 N21 K2 108.7(4) . . ?
C207 N21 K2 109.4(4) . . ?
C201 N21 K2 108.4(4) . . ?
C218 N22 C206 108.9(6) . . ?
C218 N22 C212 111.3(6) . . ?
C206 N22 C212 109.8(6) . . ?
C218 N22 K2 108.8(4) . . ?
C206 N22 K2 110.1(4) . . ?
C212 N22 K2 108.0(4) . . ?
C202 O21 C203 113.1(5) . . ?
C202 O21 K2 119.0(4) . . ?
C203 O21 K2 116.5(4) . . ?
C204 O22 C205 112.3(6) . . ?
C204 O22 K2 109.9(4) . . ?
C205 O22 K2 117.0(4) . . ?
C208 O23 C209 111.2(5) . . ?
C208 O23 K2 116.9(3) . . ?
C209 O23 K2 109.8(3) . . ?
C211 O24 C210 111.1(5) . . ?
C211 O24 K2 121.4(3) . . ?
C210 O24 K2 120.2(3) . . ?
C214 O25 C215 111.9(6) . . ?
C214 O25 K2 117.1(4) . . ?
C215 O25 K2 115.9(4) . . ?
C217 O26 C216 112.2(6) . . ?
C217 O26 K2 116.1(4) . . ?
C216 O26 K2 114.8(4) . . ?
N21 C201 C202 114.2(5) . . ?
N21 C201 H20A 108.7 . . ?
C202 C201 H20A 108.7 . . ?
N21 C201 H20B 108.7 . . ?
C202 C201 H20B 108.7 . . ?
H20A C201 H20B 107.6 . . ?
O21 C202 C201 109.4(5) . . ?
O21 C202 H20C 109.8 . . ?
C201 C202 H20C 109.8 . . ?
O21 C202 H20D 109.8 . . ?
C201 C202 H20D 109.8 . . ?
H20C C202 H20D 108.2 . . ?
O21 C203 C204 110.7(6) . . ?
O21 C203 H20E 109.5 . . ?
C204 C203 H20E 109.5 . . ?
O21 C203 H20F 109.5 . . ?
C204 C203 H20F 109.5 . . ?
H20E C203 H20F 108.1 . . ?
O22 C204 C203 110.4(6) . . ?
O22 C204 H20G 109.6 . . ?
C203 C204 H20G 109.6 . . ?
O22 C204 H20H 109.6 . . ?
C203 C204 H20H 109.6 . . ?
H20G C204 H20H 108.1 . . ?
O22 C205 C206 110.8(6) . . ?
O22 C205 H20I 109.5 . . ?
C206 C205 H20I 109.5 . . ?
O22 C205 H20J 109.5 . . ?
C206 C205 H20J 109.5 . . ?
H20I C205 H20J 108.1 . . ?
N22 C206 C205 113.2(6) . . ?
N22 C206 H20K 108.9 . . ?
C205 C206 H20K 108.9 . . ?
N22 C206 H20L 108.9 . . ?
C205 C206 H20L 108.9 . . ?
H20K C206 H20L 107.8 . . ?
N21 C207 C208 113.8(6) . . ?
N21 C207 H20M 108.8 . . ?
C208 C207 H20M 108.8 . . ?
N21 C207 H20N 108.8 . . ?
C208 C207 H20N 108.8 . . ?
H20M C207 H20N 107.7 . . ?
O23 C208 C207 110.3(6) . . ?
O23 C208 H20O 109.6 . . ?
C207 C208 H20O 109.6 . . ?
O23 C208 H20P 109.6 . . ?
C207 C208 H20P 109.6 . . ?
H20O C208 H20P 108.1 . . ?
O23 C209 C210 109.9(5) . . ?
O23 C209 H20Q 109.7 . . ?
C210 C209 H20Q 109.7 . . ?
O23 C209 H20R 109.7 . . ?
C210 C209 H20R 109.7 . . ?
H20Q C209 H20R 108.2 . . ?
O24 C210 C209 108.4(5) . . ?
O24 C210 H21A 110.0 . . ?
C209 C210 H21A 110.0 . . ?
O24 C210 H21B 110.0 . . ?
C209 C210 H21B 110.0 . . ?
H21A C210 H21B 108.4 . . ?
O24 C211 C212 109.3(6) . . ?
O24 C211 H21C 109.8 . . ?
C212 C211 H21C 109.8 . . ?
O24 C211 H21D 109.8 . . ?
C212 C211 H21D 109.8 . . ?
H21C C211 H21D 108.3 . . ?
N22 C212 C211 113.5(6) . . ?
N22 C212 H21E 108.9 . . ?
C211 C212 H21E 108.9 . . ?
N22 C212 H21F 108.9 . . ?
C211 C212 H21F 108.9 . . ?
H21E C212 H21F 107.7 . . ?
N21 C213 C214 113.8(6) . . ?
N21 C213 H21G 108.8 . . ?
C214 C213 H21G 108.8 . . ?
N21 C213 H21H 108.8 . . ?
C214 C213 H21H 108.8 . . ?
H21G C213 H21H 107.7 . . ?
O25 C214 C213 110.3(6) . . ?
O25 C214 H21I 109.6 . . ?
C213 C214 H21I 109.6 . . ?
O25 C214 H21J 109.6 . . ?
C213 C214 H21J 109.6 . . ?
H21I C214 H21J 108.1 . . ?
O25 C215 C216 111.2(6) . . ?
O25 C215 H21K 109.4 . . ?
C216 C215 H21K 109.4 . . ?
O25 C215 H21L 109.4 . . ?
C216 C215 H21L 109.4 . . ?
H21K C215 H21L 108.0 . . ?
O26 C216 C215 111.4(6) . . ?
O26 C216 H21M 109.3 . . ?
C215 C216 H21M 109.3 . . ?
O26 C216 H21N 109.3 . . ?
C215 C216 H21N 109.3 . . ?
H21M C216 H21N 108.0 . . ?
O26 C217 C218 110.1(6) . . ?
O26 C217 H21O 109.6 . . ?
C218 C217 H21O 109.6 . . ?
O26 C217 H21P 109.6 . . ?
C218 C217 H21P 109.6 . . ?
H21O C217 H21P 108.2 . . ?
N22 C218 C217 114.4(6) . . ?
N22 C218 H21Q 108.6 . . ?
C217 C218 H21Q 108.6 . . ?
N22 C218 H21R 108.6 . . ?
C217 C218 H21R 108.6 . . ?
H21Q C218 H21R 107.6 . . ?
C5P N1P C1P 120.0 . . ?
C2P C1P N1P 120.0 . . ?
C2P C1P H1P 120.0 . . ?
N1P C1P H1P 120.0 . . ?
C1P C2P C3P 120.0 . . ?
C1P C2P H2P 120.0 . . ?
C3P C2P H2P 120.0 . . ?
C4P C3P C2P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C2P C3P H3P 120.0 . . ?
C3P C4P C5P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
N1P C5P C4P 120.0 . . ?
N1P C5P H5P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C2U C1U H1U1 109.5 . . ?
C2U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
C2U C1U H1U3 109.5 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
C2U C1U H1U4 109.5 . . ?
H1U1 C1U H1U4 141.1 . . ?
H1U2 C1U H1U4 56.3 . . ?
H1U3 C1U H1U4 56.3 . . ?
C2U C1U H1U5 109.5 . . ?
H1U1 C1U H1U5 56.3 . . ?
H1U2 C1U H1U5 141.1 . . ?
H1U3 C1U H1U5 56.3 . . ?
H1U4 C1U H1U5 109.5 . . ?
C2U C1U H1U6 109.5 . . ?
H1U1 C1U H1U6 56.3 . . ?
H1U2 C1U H1U6 56.3 . . ?
H1U3 C1U H1U6 141.1 . . ?
H1U4 C1U H1U6 109.5 . . ?
H1U5 C1U H1U6 109.5 . . ?
C4U C2U C3U 122.9(13) . . ?
C4U C2U C1U 120(2) . . ?
C3U C2U C1U 117(2) . . ?
C4U C2U H2U 118.6 . . ?
C3U C2U H2U 118.6 . . ?
C4U C3U C2U 116.9(13) 2_566 . ?
C4U C3U H3U 121.6 2_566 . ?
C2U C3U H3U 121.6 . . ?
C3U C4U C2U 120.3(11) 2_566 . ?
C3U C4U H4U 119.9 2_566 . ?
C2U C4U H4U 119.9 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.149
_iucr_refine_instructions_details 
;
TITL p-1 in P-1
CELL 1.5418 13.1075 13.6595 24.3451 78.450 84.386 62.288
ZERR 2.00 0.0004 0.0004 0.0008 0.003 0.003 0.003
LATT 1
SFAC C H N O K CO AS
UNIT 125 206 10 24 4 2 14
MERG 2
DFIX 1.450 0.020 C1U C2U
DFIX 1.390 0.020 C2U C4U
DELU C1U C2U
FMAP 2
OMIT 0.00 133.00
BIND As1 As4
PLAN 20
SIZE 0.01 0.06 0.10
ACTA
BOND $H
L.S. 12
TEMP -123.00
WGHT 0.102200 3.622000
FVAR 0.21992
CO1 6 0.773737 0.650428 0.220807 11.00000 0.05027 0.03841 =
0.03944 0.00098 -0.00802 -0.02145
AS1 7 0.899915 0.521725 0.299745 11.00000 0.03973 0.04944 =
0.03575 -0.00134 -0.00706 -0.02406
AS2 7 0.861466 0.452175 0.226532 11.00000 0.04076 0.04038 =
0.04383 -0.00625 -0.00891 -0.01677
AS3 7 0.655797 0.556997 0.228937 11.00000 0.03972 0.04093 =
0.04850 -0.01474 -0.01022 -0.01515
AS4 7 0.632130 0.670340 0.296722 11.00000 0.04314 0.03905 =
0.04204 -0.01037 -0.00831 -0.01688
AS5 7 0.785824 0.819763 0.188036 11.00000 0.07856 0.04781 =
0.05750 0.00582 -0.01043 -0.03639
AS6 7 0.907399 0.658503 0.147910 11.00000 0.09356 0.06346 =
0.06425 0.00216 0.02233 -0.03174
AS7 7 0.705931 0.755089 0.128252 11.00000 0.11039 0.06286 =
0.04954 0.00906 -0.03057 -0.04014
C1 1 1.071281 0.458702 0.289777 11.00000 0.03223 0.04748 =
0.03608 -0.00441 -0.00435 -0.01788
C2 1 1.143392 0.343578 0.295231 11.00000 0.05865 0.05287 =
0.04778 0.00839 -0.01864 -0.03197
C3 1 1.263484 0.302575 0.292088 11.00000 0.05314 0.04925 =
0.05962 -0.00254 -0.01099 -0.01275
AFIX 43
H3 2 1.311478 0.224021 0.295020 11.00000 -1.20000
AFIX 0
C4 1 1.313809 0.374200 0.284790 11.00000 0.04284 0.06271 =
0.05137 -0.00354 -0.00191 -0.02539
C5 1 1.242345 0.487114 0.282112 11.00000 0.04320 0.06388 =
0.05570 -0.00860 0.00294 -0.03292
AFIX 43
H5 2 1.275119 0.537216 0.278482 11.00000 -1.20000
AFIX 0
C6 1 1.121463 0.530284 0.284632 11.00000 0.03652 0.04710 =
0.04781 -0.01048 -0.00261 -0.01728
C7 1 1.097418 0.258352 0.306858 11.00000 0.06776 0.04649 =
0.10789 0.01757 -0.03955 -0.02717
AFIX 123
H7A 2 1.161812 0.182565 0.309222 10.50000 -1.50000
H7B 2 1.045909 0.272408 0.276467 10.50000 -1.50000
H7C 2 1.054730 0.264839 0.342423 10.50000 -1.50000
H7D 2 1.013155 0.297310 0.309519 10.50000 -1.50000
H7E 2 1.129058 0.207467 0.342275 10.50000 -1.50000
H7F 2 1.120238 0.215035 0.276319 10.50000 -1.50000
AFIX 0
C8 1 1.443252 0.327554 0.281683 11.00000 0.04116 0.07429 =
0.07763 0.00221 -0.00173 -0.01695
AFIX 123
H8A 2 1.478755 0.245829 0.284406 10.50000 -1.50000
H8B 2 1.469949 0.345657 0.312692 10.50000 -1.50000
H8C 2 1.465078 0.360898 0.245936 10.50000 -1.50000
H8D 2 1.463767 0.389094 0.277617 10.50000 -1.50000
H8E 2 1.472572 0.289265 0.249331 10.50000 -1.50000
H8F 2 1.477444 0.274025 0.316086 10.50000 -1.50000
AFIX 0
C9 1 1.049667 0.655422 0.283870 11.00000 0.05064 0.05069 =
0.09437 -0.02038 -0.00382 -0.02773
AFIX 123
H9A 2 1.100587 0.690885 0.280368 10.50000 -1.50000
H9B 2 1.005163 0.667684 0.318796 10.50000 -1.50000
H9C 2 0.996879 0.688519 0.251956 10.50000 -1.50000
H9D 2 0.967833 0.673841 0.287045 10.50000 -1.50000
H9E 2 1.063257 0.697041 0.248617 10.50000 -1.50000
H9F 2 1.071540 0.676206 0.315457 10.50000 -1.50000
AFIX 0
C11 1 0.461042 0.765886 0.284203 11.00000 0.03616 0.04158 =
0.05068 -0.01672 -0.01400 -0.00795
C12 1 0.388508 0.720967 0.308534 11.00000 0.05226 0.06837 =
0.04841 -0.02777 -0.00110 -0.01945
C13 1 0.268741 0.788148 0.307119 11.00000 0.04819 0.07797 =
0.06612 -0.03784 0.00587 -0.01995
AFIX 43
H13 2 0.219910 0.756110 0.323632 11.00000 -1.20000
AFIX 0
C14 1 0.220463 0.899772 0.282237 11.00000 0.04394 0.08502 =
0.06199 -0.04165 -0.00617 -0.00254
C15 1 0.291221 0.943764 0.258021 11.00000 0.05972 0.05175 =
0.06367 -0.02698 -0.01564 0.00131
AFIX 43
H15 2 0.258332 1.020476 0.240512 11.00000 -1.20000
AFIX 0
C16 1 0.412245 0.879146 0.258010 11.00000 0.05573 0.05180 =
0.05208 -0.02397 -0.01064 -0.01141
C17 1 0.433164 0.599625 0.336608 11.00000 0.05615 0.07459 =
0.06817 -0.02455 0.01021 -0.03651
AFIX 123
H17A 2 0.368155 0.585076 0.351077 10.50000 -1.50000
H17B 2 0.483773 0.584218 0.367661 10.50000 -1.50000
H17C 2 0.476551 0.550816 0.309311 10.50000 -1.50000
H17D 2 0.517498 0.561664 0.334289 10.50000 -1.50000
H17E 2 0.401880 0.562522 0.317705 10.50000 -1.50000
H17F 2 0.409102 0.595924 0.376055 10.50000 -1.50000
AFIX 0
C18 1 0.089369 0.972090 0.280918 11.00000 0.04363 0.10943 =
0.10822 -0.05667 -0.00251 0.00334
AFIX 123
H18A 2 0.070717 1.048770 0.261945 10.50000 -1.50000
H18B 2 0.059182 0.973514 0.319358 10.50000 -1.50000
H18C 2 0.054381 0.940228 0.260607 10.50000 -1.50000
H18D 2 0.052136 0.926238 0.299329 10.50000 -1.50000
H18E 2 0.063671 1.001494 0.241915 10.50000 -1.50000
H18F 2 0.068472 1.034781 0.300666 10.50000 -1.50000
AFIX 0
C19 1 0.482363 0.935103 0.226148 11.00000 0.07109 0.04748 =
0.08701 -0.00056 -0.02375 -0.02024
AFIX 123
H19A 2 0.430827 1.014020 0.211604 10.50000 -1.50000
H19B 2 0.522858 0.896555 0.194869 10.50000 -1.50000
H19C 2 0.538645 0.930837 0.251414 10.50000 -1.50000
H19D 2 0.564059 0.880255 0.226987 10.50000 -1.50000
H19E 2 0.472028 0.997720 0.243722 10.50000 -1.50000
H19F 2 0.456242 0.963438 0.187177 10.50000 -1.50000
AFIX 0
K1 5 0.681074 0.097400 0.432209 11.00000 0.03755 0.03262 =
0.04223 -0.00281 0.00169 -0.01259
N11 3 0.714940 -0.080216 0.369498 11.00000 0.08365 0.05167 =
0.05043 -0.02355 -0.00256 -0.00820
N12 3 0.646154 0.273256 0.499065 11.00000 0.05144 0.04231 =
0.09212 -0.02040 -0.01289 -0.01848
O11 4 0.828661 -0.127699 0.476741 11.00000 0.05064 0.03495 =
0.06909 -0.00789 -0.00698 -0.00612
O12 4 0.828994 0.043662 0.524340 11.00000 0.05059 0.04575 =
0.06775 -0.00362 -0.01761 -0.01275
O13 4 0.486935 0.084758 0.401366 11.00000 0.05473 0.05410 =
0.05131 -0.01001 -0.00069 -0.02977
O14 4 0.459196 0.221678 0.479435 11.00000 0.03655 0.04995 =
0.06625 -0.02251 0.00185 -0.01133
O15 4 0.792380 0.090405 0.327993 11.00000 0.05395 0.08961 =
0.04395 0.01409 0.00837 -0.01657
O16 4 0.720169 0.277078 0.382350 11.00000 0.05004 0.06489 =
0.09837 0.02768 -0.00783 -0.03632
C101 1 0.759868 -0.187663 0.408857 11.00000 0.12185 0.03725 =
0.06908 -0.02593 -0.01072 -0.01506
AFIX 23
H10A 2 0.782461 -0.249172 0.387414 11.00000 -1.20000
H10B 2 0.697195 -0.188102 0.434977 11.00000 -1.20000
AFIX 0
C102 1 0.860468 -0.211163 0.442248 11.00000 0.08073 0.03655 =
0.07904 -0.01580 -0.00443 0.00100
AFIX 23
H10C 2 0.888048 -0.286339 0.466137 11.00000 -1.20000
H10D 2 0.924045 -0.211162 0.416693 11.00000 -1.20000
AFIX 0
C103 1 0.925195 -0.142780 0.504594 11.00000 0.05025 0.04163 =
0.11423 -0.00284 -0.01532 -0.00808
AFIX 23
H10E 2 0.976062 -0.121692 0.477461 11.00000 -1.20000
H10F 2 0.969496 -0.222725 0.521824 11.00000 -1.20000
AFIX 0
C104 1 0.885835 -0.070408 0.549482 11.00000 0.06164 0.05536 =
0.08132 0.01071 -0.03500 -0.02299
AFIX 23
H10G 2 0.832889 -0.089761 0.575889 11.00000 -1.20000
H10H 2 0.953164 -0.084317 0.570859 11.00000 -1.20000
AFIX 0
C105 1 0.787239 0.112942 0.564874 11.00000 0.06842 0.07614 =
0.06386 -0.01502 -0.01549 -0.02991
AFIX 23
H10I 2 0.849870 0.093335 0.591014 11.00000 -1.20000
H10J 2 0.724725 0.101482 0.586751 11.00000 -1.20000
AFIX 0
C106 1 0.742288 0.233469 0.536891 11.00000 0.07229 0.05664 =
0.09435 -0.02519 -0.01684 -0.02702
AFIX 23
H10K 2 0.717608 0.280939 0.566222 11.00000 -1.20000
H10L 2 0.806002 0.243462 0.515483 11.00000 -1.20000
AFIX 0
C107 1 0.604466 -0.058534 0.347742 11.00000 0.09992 0.06599 =
0.07320 -0.03533 -0.01752 -0.02835
AFIX 23
H10M 2 0.612853 -0.128539 0.337542 11.00000 -1.20000
H10N 2 0.586321 -0.001504 0.313054 11.00000 -1.20000
AFIX 0
C108 1 0.504647 -0.018187 0.387977 11.00000 0.09189 0.05778 =
0.07127 -0.01065 -0.01773 -0.04126
AFIX 23
H10O 2 0.434106 -0.007835 0.370803 11.00000 -1.20000
H10P 2 0.520745 -0.075107 0.422624 11.00000 -1.20000
AFIX 0
C109 1 0.385211 0.132250 0.432203 11.00000 0.04767 0.08069 =
0.06215 -0.01202 -0.00169 -0.03731
AFIX 23
H10Q 2 0.389350 0.080141 0.467609 11.00000 -1.20000
H10R 2 0.318846 0.144996 0.410439 11.00000 -1.20000
AFIX 0
C110 1 0.368743 0.241013 0.444908 11.00000 0.03347 0.07026 =
0.06053 -0.01130 -0.00194 -0.00764
AFIX 23
H11A 2 0.367942 0.291979 0.409568 11.00000 -1.20000
H11B 2 0.293897 0.277373 0.464213 11.00000 -1.20000
AFIX 0
C111 1 0.438518 0.321466 0.499261 11.00000 0.05045 0.04528 =
0.08856 -0.02712 0.00363 -0.00823
AFIX 23
H11C 2 0.368548 0.345027 0.523190 11.00000 -1.20000
H11D 2 0.425425 0.382984 0.467010 11.00000 -1.20000
AFIX 0
C112 1 0.539536 0.299851 0.532187 11.00000 0.06273 0.04277 =
0.08669 -0.03458 -0.00066 -0.00872
AFIX 23
H11E 2 0.520564 0.367055 0.548629 11.00000 -1.20000
H11F 2 0.553220 0.236538 0.563513 11.00000 -1.20000
AFIX 0
C113 1 0.796185 -0.082082 0.322865 11.00000 0.09838 0.08677 =
0.05564 -0.04092 0.00608 -0.00741
AFIX 23
H11G 2 0.790975 -0.125292 0.296040 11.00000 -1.20000
H11H 2 0.875553 -0.121965 0.337873 11.00000 -1.20000
AFIX 0
C114 1 0.775056 0.032667 0.291825 11.00000 0.06998 0.10916 =
0.04090 -0.00670 0.00709 -0.00915
AFIX 23
H11I 2 0.828452 0.025368 0.259438 11.00000 -1.20000
H11J 2 0.695135 0.074679 0.277528 11.00000 -1.20000
AFIX 0
C115 1 0.782561 0.196596 0.300559 11.00000 0.03761 0.10663 =
0.07452 0.04857 0.00341 -0.00958
AFIX 23
H11K 2 0.703423 0.245205 0.285969 11.00000 -1.20000
H11L 2 0.836916 0.186554 0.268462 11.00000 -1.20000
AFIX 0
C116 1 0.808581 0.250396 0.340306 11.00000 0.05865 0.10167 =
0.09561 0.05267 -0.02370 -0.04967
AFIX 23
H11M 2 0.884452 0.198795 0.357918 11.00000 -1.20000
H11N 2 0.811493 0.319688 0.320285 11.00000 -1.20000
AFIX 0
C117 1 0.727809 0.349458 0.415739 11.00000 0.07439 0.05170 =
0.13881 0.02636 -0.03066 -0.04359
AFIX 23
H11O 2 0.717620 0.420973 0.391675 11.00000 -1.20000
H11P 2 0.804528 0.312884 0.433547 11.00000 -1.20000
AFIX 0
C118 1 0.636907 0.371686 0.459191 11.00000 0.07155 0.03789 =
0.13548 -0.00308 -0.03377 -0.02362
AFIX 23
H11Q 2 0.638464 0.426051 0.480151 11.00000 -1.20000
H11R 2 0.561189 0.407624 0.440442 11.00000 -1.20000
AFIX 0
K2 5 0.246431 0.741579 0.010488 11.00000 0.03100 0.03122 =
0.03256 -0.00617 -0.00280 -0.01136
N21 3 0.225229 0.684815 -0.098711 11.00000 0.03558 0.05613 =
0.03640 -0.01492 -0.00494 -0.01129
N22 3 0.268325 0.797646 0.118392 11.00000 0.04417 0.05324 =
0.04330 -0.01844 -0.00462 -0.01425
O21 4 0.312608 0.518363 0.003639 11.00000 0.04409 0.03381 =
0.06674 -0.01109 -0.01923 -0.00987
O22 4 0.378828 0.564622 0.099059 11.00000 0.04951 0.04829 =
0.04524 0.00407 -0.01264 -0.02275
O23 4 0.023432 0.833485 -0.038863 11.00000 0.03290 0.04809 =
0.04105 -0.01059 0.00042 -0.01854
O24 4 0.051686 0.845774 0.072105 11.00000 0.03301 0.05090 =
0.04037 -0.01154 0.00279 -0.01529
O25 4 0.363993 0.797713 -0.085242 11.00000 0.04232 0.03911 =
0.04529 0.00596 0.00272 -0.01335
O26 4 0.338452 0.893692 0.011078 11.00000 0.04193 0.05060 =
0.06795 -0.02213 0.01224 -0.02644
C201 1 0.239451 0.567744 -0.088272 11.00000 0.05262 0.05454 =
0.05646 -0.02958 -0.00788 -0.01612
AFIX 23
H20A 2 0.253436 0.541244 -0.124567 11.00000 -1.20000
H20B 2 0.166557 0.568576 -0.072516 11.00000 -1.20000
AFIX 0
C202 1 0.335355 0.486244 -0.049351 11.00000 0.04371 0.03969 =
0.07934 -0.02345 -0.00420 -0.01254
AFIX 23
H20C 2 0.342557 0.409868 -0.046052 11.00000 -1.20000
H20D 2 0.408937 0.484833 -0.064316 11.00000 -1.20000
AFIX 0
C203 1 0.388946 0.434722 0.046068 11.00000 0.05057 0.03069 =
0.09578 0.00219 -0.03516 -0.01734
AFIX 23
H20E 2 0.469293 0.419323 0.035720 11.00000 -1.20000
H20F 2 0.383181 0.364143 0.048890 11.00000 -1.20000
AFIX 0
C204 1 0.360242 0.472301 0.100530 11.00000 0.06255 0.05901 =
0.06973 0.01589 -0.02886 -0.03402
AFIX 23
H20G 2 0.278449 0.492263 0.109800 11.00000 -1.20000
H20H 2 0.408463 0.410474 0.130101 11.00000 -1.20000
AFIX 0
C205 1 0.369142 0.593722 0.153784 11.00000 0.05924 0.07319 =
0.03651 0.00512 -0.01536 -0.01207
AFIX 23
H20I 2 0.435107 0.535377 0.177148 11.00000 -1.20000
H20J 2 0.297443 0.596365 0.172318 11.00000 -1.20000
AFIX 0
C206 1 0.367478 0.705100 0.149315 11.00000 0.06139 0.07743 =
0.04891 -0.02284 -0.01648 -0.01432
AFIX 23
H20K 2 0.366660 0.720187 0.187513 11.00000 -1.20000
H20L 2 0.439040 0.701952 0.130375 11.00000 -1.20000
AFIX 0
C207 1 0.112626 0.764082 -0.123000 11.00000 0.04694 0.07160 =
0.04453 -0.01940 -0.00892 -0.01755
AFIX 23
H20M 2 0.100091 0.735988 -0.154895 11.00000 -1.20000
H20N 2 0.112630 0.837035 -0.137925 11.00000 -1.20000
AFIX 0
C208 1 0.014329 0.782683 -0.082266 11.00000 0.03732 0.06112 =
0.06117 -0.01865 -0.00818 -0.01587
AFIX 23
H20O 2 -0.059605 0.831639 -0.102151 11.00000 -1.20000
H20P 2 0.015147 0.709861 -0.065944 11.00000 -1.20000
AFIX 0
C209 1 -0.061302 0.839060 0.004401 11.00000 0.03366 0.05365 =
0.05000 0.00154 -0.00059 -0.02483
AFIX 23
H20Q 2 -0.045153 0.762174 0.023439 11.00000 -1.20000
H20R 2 -0.138905 0.875584 -0.012476 11.00000 -1.20000
AFIX 0
C210 1 -0.058450 0.904149 0.045896 11.00000 0.02819 0.04747 =
0.04582 -0.00383 0.00780 -0.01219
AFIX 23
H21A 2 -0.071707 0.980226 0.026837 11.00000 -1.20000
H21B 2 -0.119812 0.911999 0.074392 11.00000 -1.20000
AFIX 0
C211 1 0.053886 0.893492 0.117691 11.00000 0.04563 0.06781 =
0.04507 -0.02050 0.00843 -0.02249
AFIX 23
H21C 2 -0.014460 0.904441 0.141917 11.00000 -1.20000
H21D 2 0.051704 0.967729 0.103945 11.00000 -1.20000
AFIX 0
C212 1 0.162401 0.816555 0.150903 11.00000 0.05215 0.08086 =
0.04073 -0.01809 -0.00117 -0.02734
AFIX 23
H21E 2 0.162006 0.849242 0.183779 11.00000 -1.20000
H21F 2 0.162544 0.743302 0.165033 11.00000 -1.20000
AFIX 0
C213 1 0.317151 0.690267 -0.136062 11.00000 0.04542 0.07401 =
0.03821 -0.01494 0.00020 -0.01405
AFIX 23
H21G 2 0.301688 0.686232 -0.174333 11.00000 -1.20000
H21H 2 0.390880 0.623959 -0.123551 11.00000 -1.20000
AFIX 0
C214 1 0.330027 0.795025 -0.138356 11.00000 0.04498 0.07331 =
0.04018 0.00363 0.00312 -0.01521
AFIX 23
H21I 2 0.388578 0.796788 -0.166949 11.00000 -1.20000
H21J 2 0.255849 0.862062 -0.149339 11.00000 -1.20000
AFIX 0
C215 1 0.381340 0.893463 -0.086352 11.00000 0.05794 0.04075 =
0.07800 -0.00414 0.02470 -0.02136
AFIX 23
H21K 2 0.308142 0.962520 -0.096139 11.00000 -1.20000
H21L 2 0.439066 0.894538 -0.115588 11.00000 -1.20000
AFIX 0
C216 1 0.420856 0.892233 -0.032450 11.00000 0.04865 0.04718 =
0.09995 -0.03192 0.03062 -0.02951
AFIX 23
H21M 2 0.494964 0.824014 -0.023109 11.00000 -1.20000
H21N 2 0.434308 0.958524 -0.034794 11.00000 -1.20000
AFIX 0
C217 1 0.374494 0.894838 0.063749 11.00000 0.06537 0.08169 =
0.08646 -0.03676 0.00766 -0.04717
AFIX 23
H21O 2 0.387082 0.961645 0.061339 11.00000 -1.20000
H21P 2 0.448304 0.826990 0.074279 11.00000 -1.20000
AFIX 0
C218 1 0.285645 0.897572 0.107206 11.00000 0.06530 0.07465 =
0.06934 -0.04168 0.00508 -0.03532
AFIX 23
H21Q 2 0.308125 0.907628 0.142538 11.00000 -1.20000
H21R 2 0.211489 0.963702 0.095134 11.00000 -1.20000
AFIX 9
N1P 3 0.161361 0.348929 0.130201 11.00000 0.08908 0.11493 =
0.15693 -0.03729 0.02224 -0.07364
C1P 1 0.129781 0.396937 0.076236 11.00000 0.07479 0.09536 =
0.11020 0.00035 -0.01298 -0.05928
AFIX 43
H1P 2 0.071058 0.472204 0.067670 11.00000 -1.20000
AFIX 5
C2P 1 0.181960 0.337586 0.034491 11.00000 0.10870 0.18437 =
0.09985 -0.03008 0.01461 -0.12134
AFIX 43
H2P 2 0.159822 0.371244 -0.003340 11.00000 -1.20000
AFIX 5
C3P 1 0.265719 0.230224 0.046706 11.00000 0.06410 0.15204 =
0.15567 -0.08150 0.04523 -0.08225
AFIX 43
H3P 2 0.302298 0.188613 0.017438 11.00000 -1.20000
AFIX 5
C4P 1 0.297300 0.182217 0.100669 11.00000 0.04987 0.07520 =
0.14133 -0.04183 0.01179 -0.03175
AFIX 43
H4P 2 0.356021 0.106949 0.109233 11.00000 -1.20000
AFIX 5
C5P 1 0.245124 0.241570 0.142416 11.00000 0.08376 0.07305 =
0.12230 -0.00790 0.00263 -0.04700
AFIX 43
H5P 2 0.267269 0.207913 0.180247 11.00000 -1.20000
AFIX 0
PART 1
C1U 1 0.165437 0.541747 0.443735 10.50000 0.07659 0.04594 =
0.27016 -0.00033 -0.01947 -0.00736
AFIX 123
H1U1 2 0.209575 0.552800 0.470050 10.25000 -1.50000
H1U2 2 0.126337 0.611395 0.416793 10.25000 -1.50000
H1U3 2 0.217783 0.481322 0.423650 10.25000 -1.50000
H1U4 2 0.159555 0.544211 0.403612 10.25000 -1.50000
H1U5 2 0.242793 0.485616 0.456869 10.25000 -1.50000
H1U6 2 0.151347 0.615690 0.450012 10.25000 -1.50000
AFIX 0
PART 0
C2U 1 0.084814 0.513257 0.472838 11.00000 0.12193 0.03402 =
0.10873 -0.00661 0.00484 -0.00085
PART 2
AFIX 43
H2U 2 0.146451 0.522763 0.452808 10.50000 -1.20000
AFIX 0
PART 0
C3U 1 0.071516 0.520522 0.528534 11.00000 0.14962 0.04562 =
0.07013 -0.01254 -0.02764 -0.00378
AFIX 43
H3U 2 0.122118 0.534854 0.547288 11.00000 -1.20000
AFIX 0
C4U 1 0.014356 0.493221 0.445161 11.00000 0.15928 0.03551 =
0.05641 -0.01842 -0.04040 0.00092
AFIX 43
H4U 2 0.026898 0.489023 0.406418 11.00000 -1.20000

HKLF 4

REM p-1 in P-1
REM R1 = 0.0644 for 9962 Fo > 4sig(Fo) and 0.0820 for all 13342 data
REM 800 parameters refined using 3 restraints

END

WGHT 0.1093 0.0000
REM Highest difference peak 1.576, deepest hole -0.878, 1-sigma level 0.149
Q1 1 0.6340 0.7969 0.1517 11.00000 0.05 1.58
Q2 1 0.8046 0.7206 0.1402 11.00000 0.05 1.36
Q3 1 0.8517 0.6148 0.1391 11.00000 0.05 1.24
Q4 1 0.7100 0.8623 0.2040 11.00000 0.05 1.21
Q5 1 0.8822 0.5911 0.3087 11.00000 0.05 1.16
Q6 1 0.7138 0.6799 0.2488 11.00000 0.05 1.15
Q7 1 0.7413 0.7865 0.1598 11.00000 0.05 1.11
Q8 1 0.7414 0.5912 0.2198 11.00000 0.05 1.08
Q9 1 0.8407 0.5339 0.2130 11.00000 0.05 0.97
Q10 1 0.6616 0.5425 0.2731 11.00000 0.05 0.92
Q11 1 0.7413 0.5168 0.2410 11.00000 0.05 0.92
Q12 1 0.8566 0.7349 0.1578 11.00000 0.05 0.91
Q13 1 0.9261 0.4506 0.3220 11.00000 0.05 0.90
Q14 1 0.7599 0.5035 0.2312 11.00000 0.05 0.89
Q15 1 0.7372 0.6803 0.1693 11.00000 0.05 0.87
Q16 1 0.8235 0.5675 0.3143 11.00000 0.05 0.87
Q17 1 0.8662 0.4611 0.2707 11.00000 0.05 0.86
Q18 1 0.7990 0.6228 0.2675 11.00000 0.05 0.84
Q19 1 0.6578 0.6201 0.2128 11.00000 0.05 0.83
Q20 1 0.8088 0.8094 0.2303 11.00000 0.05 0.83
;