#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:07:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178935 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/64/4116475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116475
loop_
_publ_author_name
'Marilyn M. Olmstead'
'David A. Costa'
'Kalyani Maitra'
'Bruce C. Noll'
'Shane L. Phillips'
'Pamela M. Van Calcar'
'Alan L. Balch'
_publ_contact_author
; Dr. Alan L. Balch
  Department of Chemistry
  University of California
  Davis, CA 95616
  USA
;
_publ_contact_author_email       balch@indigo.ucdavis.edu
_publ_contact_author_fax         530-752-8995
_publ_contact_author_phone       530-752-0941
_publ_section_title
;
 Interaction of Curved and Flat Molecular Surfaces. The Structures of
 Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O)
 and Metal Octaethylporphyrin Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7090
_journal_page_last               7097
_journal_paper_doi               10.1021/ja990618c
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C198 H94 Cl3.6 Co2 N8 O'
_chemical_formula_weight         2846.3
_chemical_name_common
'(C₆₀OC₆₀)^.^2Co(OEP)^.^1.2CHCl₃^.^0.8benzene '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.974(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.271(5)
_cell_length_b                   15.199(2)
_cell_length_c                   17.270(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      4.02
_cell_volume                     6024.7(17)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4300
_diffrn_reflns_theta_full        55.10
_diffrn_reflns_theta_max         55.10
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.7878
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2: an empirical absorption correction program. Parkin, S.; Moezzi,
 B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2922
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.449
_refine_ls_R_factor_all          0.2366
_refine_ls_R_factor_gt           0.1508
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3887
_refine_ls_wR_factor_ref         0.4554
_reflns_number_gt                2119
_reflns_number_total             3980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja990618c_7.cif
_cod_data_source_block           pv41
_cod_original_cell_volume        6024.7(16)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4116475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Co Co 0.04841(10) 1.0000 0.59846(16) 0.0471(10) Uani 1 2 d S . .
N1 N 0.0747(5) 1.0000 0.5022(9) 0.059(4) Uani 1 2 d S . .
N2 N 0.0515(4) 0.8708(7) 0.6006(6) 0.056(3) Uani 1 1 d . . .
N3 N 0.0244(5) 1.0000 0.6964(9) 0.052(4) Uani 1 2 d S . .
C1P C 0.1160(4) 0.9555(8) 0.4049(7) 0.053(3) Uani 1 1 d . . .
C2P C 0.0919(4) 0.9269(10) 0.4649(6) 0.051(3) Uani 1 1 d . . .
C3P C 0.0874(4) 0.8411(9) 0.4872(8) 0.056(3) Uani 1 1 d . . .
H3P H 0.0987 0.7963 0.4572 0.067 Uiso 1 1 calc R . .
C4P C 0.0682(4) 0.8162(9) 0.5482(7) 0.046(3) Uani 1 1 d . . .
C5P C 0.0654(5) 0.7245(10) 0.5711(8) 0.063(4) Uani 1 1 d . . .
C6P C 0.0458(5) 0.7234(10) 0.6367(9) 0.063(4) Uani 1 1 d . . .
C7P C 0.0379(5) 0.8164(9) 0.6572(7) 0.049(3) Uani 1 1 d . . .
C8P C 0.0207(5) 0.8405(10) 0.7190(8) 0.057(4) Uani 1 1 d . . .
H8P H 0.0117 0.7956 0.7512 0.068 Uiso 1 1 calc R . .
C9P C 0.0149(4) 0.9286(10) 0.7403(7) 0.053(3) Uani 1 1 d . . .
C10P C -0.0007(4) 0.9549(9) 0.8110(8) 0.059(4) Uani 1 1 d . . .
C11P C 0.1419(5) 0.8924(10) 0.3567(8) 0.068(4) Uani 1 1 d . . .
H11A H 0.1178 0.8385 0.3424 0.081 Uiso 1 1 calc R . .
H11B H 0.1422 0.9207 0.3052 0.081 Uiso 1 1 calc R . .
C12P C 0.2042(5) 0.8680(11) 0.4086(9) 0.084(5) Uani 1 1 d . . .
H12A H 0.2224 0.8334 0.3755 0.125 Uiso 1 1 calc R . .
H12B H 0.2033 0.8331 0.4559 0.125 Uiso 1 1 calc R . .
H12C H 0.2269 0.9218 0.4276 0.125 Uiso 1 1 calc R . .
C13P C 0.0807(5) 0.6460(9) 0.5277(8) 0.062(4) Uani 1 1 d . . .
H13A H 0.0649 0.6552 0.4677 0.074 Uiso 1 1 calc R . .
H13B H 0.0625 0.5924 0.5411 0.074 Uiso 1 1 calc R . .
C14P C 0.1462(6) 0.6329(11) 0.5527(10) 0.089(5) Uani 1 1 d . . .
H14A H 0.1640 0.6840 0.5355 0.133 Uiso 1 1 calc R . .
H14B H 0.1546 0.5798 0.5263 0.133 Uiso 1 1 calc R . .
H14C H 0.1622 0.6264 0.6123 0.133 Uiso 1 1 calc R . .
C15P C 0.0382(6) 0.6471(9) 0.6864(9) 0.073(4) Uani 1 1 d . . .
H15A H 0.0317 0.5934 0.6522 0.087 Uiso 1 1 calc R . .
H15B H 0.0031 0.6568 0.7024 0.087 Uiso 1 1 calc R . .
C16P C 0.0909(7) 0.6323(12) 0.7642(9) 0.098(6) Uani 1 1 d . . .
H16A H 0.1262 0.6248 0.7490 0.146 Uiso 1 1 calc R . .
H16B H 0.0845 0.5793 0.7925 0.146 Uiso 1 1 calc R . .
H16C H 0.0956 0.6832 0.8005 0.146 Uiso 1 1 calc R . .
C17P C -0.0078(6) 0.8927(10) 0.8739(8) 0.068(4) Uani 1 1 d . . .
H17A H -0.0323 0.8427 0.8455 0.081 Uiso 1 1 calc R . .
H17B H -0.0289 0.9232 0.9064 0.081 Uiso 1 1 calc R . .
C18P C 0.0492(7) 0.8565(11) 0.9322(8) 0.082(5) Uani 1 1 d . . .
H18A H 0.0408 0.8174 0.9721 0.123 Uiso 1 1 calc R . .
H18B H 0.0737 0.9053 0.9609 0.123 Uiso 1 1 calc R . .
H18C H 0.0696 0.8235 0.9010 0.123 Uiso 1 1 calc R . .
Cl1 Cl 0.8483(5) 0.9504(9) 0.8597(8) 0.088(4) Uiso 0.30 1 d PD . 1
Cl2 Cl 0.7412(5) 0.9626(8) 0.7275(7) 0.094(4) Uiso 0.30 1 d PD . 1
Cl3 Cl 0.7712(8) 1.1018(10) 0.8492(11) 0.130(6) Uiso 0.30 1 d PD . 1
C61 C 0.7814(10) 1.0000 0.8224(14) 0.103(13) Uiso 0.60 2 d SPD . 1
H61 H 0.7611 0.9693 0.8556 0.100 Uiso 0.30 1 d P A 1
C62 C 0.7272(17) 1.0000 0.778(3) 0.11(2) Uiso 0.40 2 d SPD . 2
C63 C 0.7556(16) 1.0795(5) 0.805(2) 0.18(3) Uiso 0.40 1 d PD . 2
C64 C 0.8132(16) 1.0796(5) 0.859(2) 0.133(19) Uiso 0.40 1 d PD . 2
C65 C 0.8416(17) 1.0000 0.886(3) 0.12(2) Uiso 0.40 2 d SPD . 2
H62A H 0.6874 1.0000 0.7427 0.150 Uiso 0.40 2 d SP B 2
H63A H 0.7357 1.1342 0.7872 0.150 Uiso 0.40 1 d P C 2
H64A H 0.8330 1.1343 0.8769 0.150 Uiso 0.40 1 d P D 2
H65A H 0.8813 1.0000 0.9214 0.150 Uiso 0.40 2 d SP E 2
O1 O 0.5331(10) 1.044(2) 0.8947(16) 0.071(10) Uiso 0.25 1 d PD . .
C1 C 0.4451(6) 0.8975(14) 0.9318(11) 0.083(4) Uiso 0.17 1 d PG . 1
C2 C 0.4717(6) 0.9979(16) 0.9590(11) 0.083(4) Uiso 0.33 2 d SPG . 1
C3 C 0.4633(5) 1.0371(15) 0.8747(12) 0.083(4) Uiso 0.17 1 d PGD . 1
C4 C 0.4488(6) 0.9984(15) 0.7978(12) 0.083(4) Uiso 0.33 2 d SPG . 1
C5 C 0.4264(7) 0.9115(14) 0.7847(11) 0.083(4) Uiso 0.17 1 d PG . 1
C6 C 0.4253(7) 0.8609(13) 0.8505(12) 0.083(4) Uiso 0.17 1 d PG . 1
C7 C 0.3822(8) 0.7928(12) 0.8393(13) 0.083(4) Uiso 0.17 1 d PG . 1
C8 C 0.3686(8) 0.7891(12) 0.9143(12) 0.083(4) Uiso 0.17 1 d PG . 1
C9 C 0.4038(8) 0.8572(14) 0.9647(10) 0.083(4) Uiso 0.17 1 d PG . 1
C10 C 0.3830(8) 0.9036(15) 1.0181(8) 0.083(4) Uiso 0.17 1 d PG . 1
C11 C 0.3995(8) 0.9989(16) 1.0398(8) 0.083(4) Uiso 0.33 2 d SPG . 1
C12 C 0.4374(7) 1.0318(15) 1.0051(9) 0.083(4) Uiso 0.17 1 d PG . 1
C13 C 0.4210(7) 1.1126(14) 0.9600(10) 0.083(4) Uiso 0.17 1 d PG . 1
C14 C 0.4363(6) 1.1182(14) 0.8863(12) 0.083(4) Uiso 0.17 1 d PG . 1
C15 C 0.4008(7) 1.1633(13) 0.8193(12) 0.083(4) Uiso 0.17 1 d PG . 1
C16 C 0.3877(7) 1.1264(14) 0.7385(11) 0.083(4) Uiso 0.17 1 d PG . 1
C17 C 0.4084(7) 1.0440(15) 0.7287(11) 0.083(4) Uiso 0.17 1 d PG . 1
C18 C 0.3716(8) 0.9832(16) 0.6709(9) 0.083(4) Uiso 0.17 1 d PG . 1
C19 C 0.3844(8) 0.8963(15) 0.7051(11) 0.083(4) Uiso 0.17 1 d PG . 1
C20 C 0.3398(8) 0.8367(14) 0.6962(11) 0.083(4) Uiso 0.17 1 d PG . 1
C21 C 0.3384(8) 0.7844(12) 0.7650(12) 0.083(4) Uiso 0.17 1 d PG . 1
C22 C 0.2794(9) 0.7695(11) 0.7627(13) 0.083(4) Uiso 0.17 1 d PG . 1
C23 C 0.2660(9) 0.7689(11) 0.8345(13) 0.083(4) Uiso 0.17 1 d PG . 1
C24 C 0.3116(9) 0.7779(12) 0.9119(13) 0.083(4) Uiso 0.17 1 d PG . 1
C25 C 0.2883(9) 0.8320(13) 0.9623(11) 0.083(4) Uiso 0.17 1 d PG . 1
C26 C 0.3239(9) 0.8908(15) 1.0168(9) 0.083(4) Uiso 0.17 1 d PG . 1
C27 C 0.3008(9) 0.9735(16) 1.0327(8) 0.083(4) Uiso 0.17 1 d PG . 1
C28 C 0.3472(9) 1.0359(16) 1.0428(8) 0.083(4) Uiso 0.17 1 d PG . 1
C29 C 0.3352(9) 1.1181(14) 1.0075(9) 0.083(4) Uiso 0.17 1 d PG . 1
C30 C 0.3716(8) 1.1544(13) 0.9643(10) 0.083(4) Uiso 0.17 1 d PG . 1
C31 C 0.3381(8) 1.2091(11) 0.8975(12) 0.083(4) Uiso 0.17 1 d PG . 1
C32 C 0.3513(8) 1.2113(11) 0.8256(13) 0.083(4) Uiso 0.17 1 d PG . 1
C33 C 0.3056(8) 1.2022(11) 0.7482(12) 0.083(4) Uiso 0.17 1 d PG . 1
C34 C 0.3278(8) 1.1486(13) 0.6963(11) 0.083(4) Uiso 0.17 1 d PG . 1
C35 C 0.2918(8) 1.0888(15) 0.6435(9) 0.083(4) Uiso 0.17 1 d PG . 1
C36 C 0.3149(8) 1.0005(16) 0.6274(8) 0.083(4) Uiso 0.33 2 d SPG . 1
C37 C 0.2685(8) 0.9440(15) 0.6181(8) 0.083(4) Uiso 0.17 1 d PG . 1
C38 C 0.2808(8) 0.8607(14) 0.6506(10) 0.083(4) Uiso 0.17 1 d PG . 1
C39 C 0.2456(8) 0.8224(13) 0.6947(11) 0.083(4) Uiso 0.17 1 d PG . 1
C40 C 0.1968(7) 0.8662(13) 0.6987(11) 0.083(4) Uiso 0.17 1 d PG . 1
C41 C 0.1813(7) 0.8623(13) 0.7723(13) 0.083(4) Uiso 0.17 1 d PG . 1
C42 C 0.2164(8) 0.8174(12) 0.8398(13) 0.083(4) Uiso 0.17 1 d PG . 1
C43 C 0.2283(8) 0.8541(14) 0.9204(12) 0.083(4) Uiso 0.17 1 d PG . 1
C44 C 0.2079(8) 0.9369(15) 0.9296(12) 0.083(4) Uiso 0.17 1 d PG . 1
C45 C 0.2443(9) 1.0012(16) 0.9893(10) 0.083(4) Uiso 0.33 2 d SPG . 1
C46 C 0.2317(8) 1.0825(15) 0.9529(11) 0.083(4) Uiso 0.17 1 d PG . 1
C47 C 0.2760(9) 1.1428(14) 0.9635(11) 0.083(4) Uiso 0.17 1 d PG . 1
C48 C 0.2790(8) 1.1946(12) 0.8952(12) 0.083(4) Uiso 0.17 1 d PG . 1
C49 C 0.2350(8) 1.1892(12) 0.8210(13) 0.083(4) Uiso 0.17 1 d PG . 1
C50 C 0.2486(8) 1.1929(12) 0.7459(12) 0.083(4) Uiso 0.17 1 d PG . 1
C51 C 0.2102(7) 1.1340(13) 0.6876(11) 0.083(4) Uiso 0.17 1 d PG . 1
C52 C 0.2309(8) 1.0853(15) 0.6356(9) 0.083(4) Uiso 0.17 1 d PG . 1
C53 C 0.2199(7) 0.9921(15) 0.6271(8) 0.083(4) Uiso 0.17 1 d PG . 1
C54 C 0.1840(6) 0.9532(14) 0.6648(10) 0.083(4) Uiso 0.17 1 d PG . 1
C55 C 0.1592(5) 1.0027(14) 0.7148(12) 0.083(4) Uiso 0.33 2 d SPG . 1
C56 C 0.1600(6) 0.9486(14) 0.7820(13) 0.083(4) Uiso 0.17 1 d PG . 1
C57 C 0.1708(7) 0.9833(15) 0.8593(13) 0.083(4) Uiso 0.17 1 d PG . 1
C58 C 0.1870(7) 1.0743(14) 0.8745(13) 0.083(4) Uiso 0.17 1 d PG . 1
C59 C 0.1877(7) 1.1282(13) 0.8105(13) 0.083(4) Uiso 0.17 1 d PG . 1
C60 C 0.1743(6) 1.0927(14) 0.7292(12) 0.083(4) Uiso 0.17 1 d PG . 1
C1B C 0.4623(3) 1.0320(9) 0.8966(7) 0.091(2) Uiso 0.33 1 d PGD . 2
C2B C 0.4669(3) 1.0001(9) 0.9766(7) 0.091(2) Uiso 0.67 2 d SPG . 2
C3B C 0.4219(4) 1.0451(9) 1.0084(5) 0.091(2) Uiso 0.33 1 d PG . 2
C4B C 0.4010(4) 1.1280(8) 0.9818(6) 0.091(2) Uiso 0.33 1 d PG . 2
C5B C 0.4060(4) 1.1620(7) 0.9066(7) 0.091(2) Uiso 0.33 1 d PG . 2
C6B C 0.4356(4) 1.1147(8) 0.8645(7) 0.091(2) Uiso 0.33 1 d PG . 2
C7B C 0.4126(4) 1.1087(8) 0.7766(7) 0.091(2) Uiso 0.33 1 d PG . 2
C8B C 0.4231(4) 1.0225(9) 0.7498(7) 0.091(2) Uiso 0.33 1 d PG . 2
C9B C 0.4487(3) 0.9760(9) 0.8257(7) 0.091(2) Uiso 0.33 1 d PG . 2
C10B C 0.4352(4) 0.8887(8) 0.8317(7) 0.091(2) Uiso 0.33 1 d PG . 2
C11B C 0.4225(4) 0.8532(8) 0.9013(7) 0.091(2) Uiso 0.33 1 d PG . 2
C12B C 0.4329(4) 0.9103(8) 0.9666(6) 0.091(2) Uiso 0.33 1 d PG . 2
C13B C 0.3927(5) 0.8947(8) 1.0107(5) 0.091(2) Uiso 0.33 1 d PG . 2
C14B C 0.3860(5) 0.9840(9) 1.0342(4) 0.091(2) Uiso 0.33 1 d PG . 2
C15B C 0.3334(5) 1.0114(9) 1.0404(4) 0.091(2) Uiso 0.33 1 d PG . 2
C16B C 0.3104(5) 1.0963(8) 1.0090(5) 0.091(2) Uiso 0.33 1 d PG . 2
C17B C 0.3430(5) 1.1525(8) 0.9786(6) 0.091(2) Uiso 0.33 1 d PG . 2
C18B C 0.3149(5) 1.2054(6) 0.9076(7) 0.091(2) Uiso 0.33 1 d PG . 2
C19B C 0.3551(5) 1.2120(6) 0.8623(7) 0.091(2) Uiso 0.33 1 d PG . 2
C20B C 0.3348(5) 1.2098(6) 0.7778(7) 0.091(2) Uiso 0.33 1 d PG . 2
C21B C 0.3625(5) 1.1536(8) 0.7343(7) 0.091(2) Uiso 0.33 1 d PG . 2
C22B C 0.3217(5) 1.1155(8) 0.6619(6) 0.091(2) Uiso 0.33 1 d PG . 2
C23B C 0.3297(5) 1.0304(9) 0.6400(5) 0.091(2) Uiso 0.33 1 d PG . 2
C24B C 0.3810(5) 0.9823(9) 0.6859(6) 0.091(2) Uiso 0.33 1 d PG . 2
C25B C 0.3674(5) 0.8909(9) 0.6919(6) 0.091(2) Uiso 0.33 1 d PG . 2
C26B C 0.3927(4) 0.8458(8) 0.7640(7) 0.091(2) Uiso 0.33 1 d PG . 2
C27B C 0.3576(5) 0.7901(7) 0.7966(7) 0.091(2) Uiso 0.33 1 d PG . 2
C28B C 0.3785(5) 0.7859(7) 0.8847(7) 0.091(2) Uiso 0.33 1 d PG . 2
C29B C 0.3394(5) 0.7811(7) 0.9273(7) 0.091(2) Uiso 0.33 1 d PG . 2
C30B C 0.3472(5) 0.8360(8) 0.9980(6) 0.091(2) Uiso 0.33 1 d PG . 2
C31B C 0.2908(5) 0.8670(8) 0.9964(6) 0.091(2) Uiso 0.33 1 d PG . 2
C32B C 0.2841(5) 0.9531(9) 1.0170(5) 0.091(2) Uiso 0.33 1 d PG . 2
C33B C 0.2311(5) 1.0000(9) 0.9749(6) 0.091(2) Uiso 0.67 2 d SPG . 2
C34B C 0.2486(5) 1.0892(8) 0.9687(6) 0.091(2) Uiso 0.33 1 d PG . 2
C35B C 0.2221(4) 1.1371(7) 0.8986(7) 0.091(2) Uiso 0.33 1 d PG . 2
C36B C 0.2562(5) 1.1953(6) 0.8666(7) 0.091(2) Uiso 0.33 1 d PG . 2
C37B C 0.2348(5) 1.1956(6) 0.7784(7) 0.091(2) Uiso 0.33 1 d PG . 2
C38B C 0.2735(5) 1.1995(6) 0.7351(7) 0.091(2) Uiso 0.33 1 d PG . 2
C39B C 0.2659(5) 1.1425(8) 0.6658(6) 0.091(2) Uiso 0.33 1 d PG . 2
C40B C 0.2193(5) 1.0853(8) 0.6420(5) 0.091(2) Uiso 0.33 1 d PG . 2
C41B C 0.2274(5) 1.0001(9) 0.6177(4) 0.091(2) Uiso 0.67 2 d SPG . 2
C42B C 0.2813(5) 0.9702(9) 0.6162(4) 0.091(2) Uiso 0.33 1 d PG . 2
C43B C 0.3052(5) 0.8876(8) 0.6527(5) 0.091(2) Uiso 0.33 1 d PG . 2
C44B C 0.2719(5) 0.8316(7) 0.6821(6) 0.091(2) Uiso 0.33 1 d PG . 2
C45B C 0.2989(5) 0.7803(6) 0.7547(7) 0.091(2) Uiso 0.33 1 d PG . 2
C46B C 0.2584(5) 0.7707(6) 0.7991(7) 0.091(2) Uiso 0.33 1 d PG . 2
C47B C 0.2780(5) 0.7736(6) 0.8835(7) 0.091(2) Uiso 0.33 1 d PG . 2
C48B C 0.2485(5) 0.8279(7) 0.9260(7) 0.091(2) Uiso 0.33 1 d PG . 2
C49B C 0.1996(4) 0.8746(8) 0.8824(7) 0.091(2) Uiso 0.33 1 d PG . 2
C50B C 0.1895(4) 0.9608(8) 0.9096(7) 0.091(2) Uiso 0.33 1 d PG . 2
C51B C 0.1660(3) 1.0081(8) 0.8337(7) 0.091(2) Uiso 0.33 1 d PG . 2
C52B C 0.1793(4) 1.0961(8) 0.8300(7) 0.091(2) Uiso 0.33 1 d PG . 2
C53B C 0.1894(4) 1.1303(7) 0.7580(7) 0.091(2) Uiso 0.33 1 d PG . 2
C54B C 0.1814(4) 1.0768(8) 0.6907(6) 0.091(2) Uiso 0.33 1 d PG . 2
C55B C 0.1606(3) 0.9883(8) 0.6911(6) 0.091(2) Uiso 0.33 1 d PG . 2
C56B C 0.1928(4) 0.9388(8) 0.6491(5) 0.091(2) Uiso 0.33 1 d PG . 2
C57B C 0.2136(4) 0.8561(8) 0.6767(6) 0.091(2) Uiso 0.33 1 d PG . 2
C58B C 0.2099(4) 0.8246(7) 0.7536(7) 0.091(2) Uiso 0.33 1 d PG . 2
C59B C 0.1795(4) 0.8724(7) 0.7943(7) 0.091(2) Uiso 0.33 1 d PG . 2
C60B C 0.1529(3) 0.9546(8) 0.7611(7) 0.091(2) Uiso 0.33 1 d PG . 2
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Co N3 178.4(5) . .
N1 Co N2 89.7(3) . .
N3 Co N2 90.2(3) . .
N1 Co N2 89.7(3) . 6_575
N3 Co N2 90.2(3) . 6_575
N2 Co N2 175.8(6) . 6_575
C2P N1 C2P 103.5(14) 6_575 .
C2P N1 Co 127.7(7) 6_575 .
C2P N1 Co 127.7(7) . .
C4P N2 C7P 106.8(10) . .
C4P N2 Co 127.2(9) . .
C7P N2 Co 126.0(9) . .
C9P N3 C9P 103.1(15) . 6_575
C9P N3 Co 128.4(8) . .
C9P N3 Co 128.4(8) 6_575 .
C1P C1P C2P 107.9(8) 6_575 .
C1P C1P C11P 128.7(7) 6_575 .
C2P C1P C11P 123.1(12) . .
C3P C2P N1 123.7(11) . .
C3P C2P C1P 126.0(12) . .
N1 C2P C1P 110.3(13) . .
C4P C3P C2P 124.8(13) . .
C3P C4P N2 126.7(13) . .
C3P C4P C5P 123.0(12) . .
N2 C4P C5P 110.3(11) . .
C6P C5P C4P 107.3(13) . .
C6P C5P C13P 127.4(14) . .
C4P C5P C13P 125.2(12) . .
C5P C6P C7P 107.1(13) . .
C5P C6P C15P 129.1(14) . .
C7P C6P C15P 123.6(12) . .
C8P C7P N2 127.6(13) . .
C8P C7P C6P 123.9(13) . .
N2 C7P C6P 108.5(11) . .
C7P C8P C9P 124.1(13) . .
N3 C9P C8P 123.6(11) . .
N3 C9P C10P 112.4(13) . .
C8P C9P C10P 123.9(12) . .
C10P C10P C9P 106.0(8) 6_575 .
C10P C10P C17P 129.3(8) 6_575 .
C9P C10P C17P 124.3(13) . .
C12P C11P C1P 109.6(10) . .
C5P C13P C14P 111.4(11) . .
C6P C15P C16P 113.1(12) . .
C10P C17P C18P 114.5(11) . .
Cl3 C61 Cl2 119.2(11) . .
Cl3 C61 Cl1 121.0(12) . .
Cl2 C61 Cl1 112.9(12) . .
C62 C63 C64 119.9(8) . .
C65 C64 C63 119.8(8) . .
C3 O1 C1B 12.9(8) . .
C9 C1 C6 99.6 . .
C9 C1 C2 122.4 . .
C6 C1 C2 127.2 . .
C12 C2 C3 118.2 . .
C12 C2 C1 104.2 . .
C3 C2 C1 99.8 . .
C4 C3 C14 120.6 . .
C4 C3 C2 131.4 . .
C14 C3 C2 97.3 . .
C4 C3 O1 98.9(15) . .
C14 C3 O1 114.0(16) . .
C2 C3 O1 90.9(15) . .
C3 C4 C5 120.8 . .
C3 C4 C17 118.5 . .
C5 C4 C17 101.1 . .
C6 C5 C4 119.8 . .
C6 C5 C19 119.9 . .
C4 C5 C19 114.7 . .
C5 C6 C7 119.9 . .
C5 C6 C1 119.9 . .
C7 C6 C1 114.0 . .
C21 C7 C8 120.0 . .
C21 C7 C6 119.9 . .
C8 C7 C6 106.0 . .
C24 C8 C7 120.0 . .
C24 C8 C9 119.9 . .
C7 C8 C9 104.6 . .
C10 C9 C1 119.9 . .
C10 C9 C8 119.8 . .
C1 C9 C8 114.8 . .
C9 C10 C26 119.9 . .
C9 C10 C11 121.9 . .
C26 C10 C11 108.3 . .
C12 C11 C28 128.5 . .
C12 C11 C10 114.1 . .
C28 C11 C10 102.9 . .
C11 C12 C2 136.3 . .
C11 C12 C13 116.8 . .
C2 C12 C13 96.6 . .
C30 C13 C14 119.9 . .
C30 C13 C12 117.1 . .
C14 C13 C12 115.1 . .
C15 C14 C13 120.0 . .
C15 C14 C3 119.9 . .
C13 C14 C3 109.4 . .
C14 C15 C32 119.9 . .
C14 C15 C16 119.9 . .
C32 C15 C16 110.1 . .
C17 C16 C34 120.0 . .
C17 C16 C15 119.9 . .
C34 C16 C15 105.5 . .
C16 C17 C18 119.9 . .
C16 C17 C4 120.6 . .
C18 C17 C4 111.4 . .
C36 C18 C19 116.6 . .
C36 C18 C17 123.2 . .
C19 C18 C17 107.6 . .
C20 C19 C18 120.0 . .
C20 C19 C5 119.9 . .
C18 C19 C5 103.6 . .
C19 C20 C38 120.0 . .
C19 C20 C21 119.9 . .
C38 C20 C21 107.7 . .
C7 C21 C22 119.9 . .
C7 C21 C20 119.9 . .
C22 C21 C20 110.8 . .
C23 C22 C21 120.0 . .
C23 C22 C39 120.0 . .
C21 C22 C39 103.4 . .
C22 C23 C24 120.0 . .
C22 C23 C42 120.0 . .
C24 C23 C42 107.5 . .
C8 C24 C23 120.0 . .
C8 C24 C25 119.9 . .
C23 C24 C25 106.3 . .
C26 C25 C24 120.0 . .
C26 C25 C43 119.9 . .
C24 C25 C43 111.2 . .
C25 C26 C27 120.0 . .
C25 C26 C10 119.9 . .
C27 C26 C10 109.1 . .
C45 C27 C28 117.4 . .
C45 C27 C26 122.4 . .
C28 C27 C26 105.2 . .
C29 C28 C11 114.2 . .
C29 C28 C27 120.0 . .
C11 C28 C27 114.3 . .
C28 C29 C30 120.0 . .
C28 C29 C47 120.0 . .
C30 C29 C47 107.7 . .
C13 C30 C29 122.8 . .
C13 C30 C31 119.9 . .
C29 C30 C31 110.7 . .
C32 C31 C48 119.9 . .
C32 C31 C30 119.9 . .
C48 C31 C30 103.4 . .
C31 C32 C33 120.0 . .
C31 C32 C15 119.9 . .
C33 C32 C15 106.9 . .
C50 C33 C32 120.0 . .
C50 C33 C34 120.0 . .
C32 C33 C34 107.5 . .
C35 C34 C16 119.9 . .
C35 C34 C33 119.9 . .
C16 C34 C33 109.8 . .
C34 C35 C52 119.9 . .
C34 C35 C36 120.7 . .
C52 C35 C36 112.3 . .
C18 C36 C37 125.7 . .
C18 C36 C35 116.0 . .
C37 C36 C35 103.5 . .
C38 C37 C36 117.5 . .
C38 C37 C53 120.0 . .
C36 C37 C53 109.8 . .
C37 C38 C39 119.9 . .
C37 C38 C20 120.0 . .
C39 C38 C20 105.4 . .
C40 C39 C38 119.9 . .
C40 C39 C22 119.9 . .
C38 C39 C22 112.3 . .
C39 C40 C54 119.9 . .
C39 C40 C41 120.0 . .
C54 C40 C41 108.2 . .
C42 C41 C56 119.9 . .
C42 C41 C40 120.0 . .
C56 C41 C40 105.7 . .
C41 C42 C23 120.0 . .
C41 C42 C43 120.0 . .
C23 C42 C43 110.5 . .
C44 C43 C42 119.9 . .
C44 C43 C25 119.8 . .
C42 C43 C25 104.3 . .
C43 C44 C57 119.9 . .
C43 C44 C45 121.7 . .
C57 C44 C45 109.3 . .
C46 C45 C27 123.3 . .
C46 C45 C44 106.3 . .
C27 C45 C44 115.7 . .
C47 C46 C45 119.2 . .
C47 C46 C58 119.9 . .
C45 C46 C58 109.9 . .
C46 C47 C29 120.0 . .
C46 C47 C48 119.9 . .
C29 C47 C48 105.5 . .
C49 C48 C31 119.9 . .
C49 C48 C47 120.0 . .
C31 C48 C47 112.1 . .
C48 C49 C59 119.9 . .
C48 C49 C50 120.0 . .
C59 C49 C50 108.6 . .
C33 C50 C49 120.0 . .
C33 C50 C51 120.0 . .
C49 C50 C51 108.6 . .
C52 C51 C60 119.9 . .
C52 C51 C50 119.9 . .
C60 C51 C50 106.3 . .
C51 C52 C53 119.9 . .
C51 C52 C35 119.9 . .
C53 C52 C35 101.4 . .
C54 C53 C37 120.0 . .
C54 C53 C52 119.9 . .
C37 C53 C52 112.2 . .
C53 C54 C55 121.3 . .
C53 C54 C40 120.0 . .
C55 C54 C40 108.6 . .
C56 C55 C54 107.2 . .
C56 C55 C60 118.9 . .
C54 C55 C60 118.7 . .
C57 C56 C55 121.2 . .
C57 C56 C41 119.9 . .
C55 C56 C41 110.1 . .
C56 C57 C44 120.0 . .
C56 C57 C58 119.9 . .
C44 C57 C58 105.0 . .
C59 C58 C46 120.0 . .
C59 C58 C57 119.9 . .
C46 C58 C57 109.4 . .
C58 C59 C49 120.0 . .
C58 C59 C60 120.0 . .
C49 C59 C60 106.4 . .
C55 C60 C59 119.8 . .
C55 C60 C51 119.8 . .
C59 C60 C51 110.0 . .
C2B C1B C6B 123.5 . .
C2B C1B C9B 123.0 . .
C6B C1B C9B 103.8 . .
C2B C1B O1 106.6(11) . .
C6B C1B O1 103.0(12) . .
C9B C1B O1 90.0(12) . .
C1B C2B C3B 110.6 . .
C1B C2B C12B 108.3 . .
C3B C2B C12B 91.0 . .
C4B C3B C14B 119.9 . .
C4B C3B C2B 121.1 . .
C14B C3B C2B 113.3 . .
C3B C4B C17B 119.9 . .
C3B C4B C5B 119.9 . .
C17B C4B C5B 103.9 . .
C6B C5B C4B 119.9 . .
C6B C5B C19B 119.9 . .
C4B C5B C19B 111.2 . .
C5B C6B C1B 119.9 . .
C5B C6B C7B 120.0 . .
C1B C6B C7B 108.8 . .
C21B C7B C8B 119.9 . .
C21B C7B C6B 119.9 . .
C8B C7B C6B 110.4 . .
C24B C8B C7B 119.9 . .
C24B C8B C9B 119.9 . .
C7B C8B C9B 102.9 . .
C10B C9B C1B 119.9 . .
C10B C9B C8B 119.9 . .
C1B C9B C8B 113.3 . .
C9B C10B C26B 120.0 . .
C9B C10B C11B 123.0 . .
C26B C10B C11B 102.5 . .
C12B C11B C28B 122.5 . .
C12B C11B C10B 114.5 . .
C28B C11B C10B 116.5 . .
C11B C12B C13B 110.7 . .
C11B C12B C2B 125.7 . .
C13B C12B C2B 120.4 . .
C30B C13B C12B 131.9 . .
C30B C13B C14B 119.8 . .
C12B C13B C14B 98.7 . .
C15B C14B C13B 119.9 . .
C15B C14B C3B 119.8 . .
C13B C14B C3B 112.7 . .
C14B C15B C32B 119.9 . .
C14B C15B C16B 119.8 . .
C32B C15B C16B 105.1 . .
C17B C16B C34B 120.0 . .
C17B C16B C15B 119.9 . .
C34B C16B C15B 109.4 . .
C16B C17B C4B 120.0 . .
C16B C17B C18B 119.9 . .
C4B C17B C18B 111.3 . .
C36B C18B C19B 120.0 . .
C36B C18B C17B 120.0 . .
C19B C18B C17B 106.6 . .
C20B C19B C18B 120.0 . .
C20B C19B C5B 120.0 . .
C18B C19B C5B 106.8 . .
C19B C20B C38B 120.0 . .
C19B C20B C21B 120.0 . .
C38B C20B C21B 104.4 . .
C7B C21B C20B 119.9 . .
C7B C21B C22B 119.9 . .
C20B C21B C22B 112.8 . .
C23B C22B C39B 119.9 . .
C23B C22B C21B 119.9 . .
C39B C22B C21B 103.6 . .
C22B C23B C42B 120.0 . .
C22B C23B C24B 119.9 . .
C42B C23B C24B 108.3 . .
C8B C24B C23B 119.9 . .
C8B C24B C25B 119.9 . .
C23B C24B C25B 110.6 . .
C26B C25B C43B 120.0 . .
C26B C25B C24B 119.9 . .
C43B C25B C24B 103.3 . .
C25B C26B C10B 120.0 . .
C25B C26B C27B 119.9 . .
C10B C26B C27B 108.0 . .
C45B C27B C26B 120.0 . .
C45B C27B C28B 119.9 . .
C26B C27B C28B 112.9 . .
C29B C28B C11B 121.7 . .
C29B C28B C27B 119.9 . .
C11B C28B C27B 99.4 . .
C28B C29B C47B 119.9 . .
C28B C29B C30B 119.9 . .
C47B C29B C30B 108.7 . .
C13B C30B C31B 119.8 . .
C13B C30B C29B 112.8 . .
C31B C30B C29B 108.1 . .
C32B C31B C30B 119.8 . .
C32B C31B C48B 119.8 . .
C30B C31B C48B 107.0 . .
C31B C32B C15B 119.9 . .
C31B C32B C33B 120.0 . .
C15B C32B C33B 111.2 . .
C50B C33B C34B 120.1 . .
C50B C33B C32B 119.6 . .
C34B C33B C32B 105.6 . .
C35B C34B C33B 120.0 . .
C35B C34B C16B 120.0 . .
C33B C34B C16B 108.7 . .
C34B C35B C36B 120.0 . .
C34B C35B C52B 120.0 . .
C36B C35B C52B 107.5 . .
C18B C36B C35B 119.9 . .
C18B C36B C37B 120.0 . .
C35B C36B C37B 110.7 . .
C38B C37B C53B 119.9 . .
C38B C37B C36B 119.9 . .
C53B C37B C36B 104.0 . .
C37B C38B C20B 120.0 . .
C37B C38B C39B 119.9 . .
C20B C38B C39B 108.8 . .
C40B C39B C22B 120.0 . .
C40B C39B C38B 119.9 . .
C22B C39B C38B 110.1 . .
C39B C40B C41B 119.6 . .
C39B C40B C54B 119.9 . .
C41B C40B C54B 105.8 . .
C42B C41B C40B 122.2 . .
C42B C41B C56B 116.9 . .
C40B C41B C56B 108.9 . .
C41B C42B C23B 118.2 . .
C41B C42B C43B 121.6 . .
C23B C42B C43B 104.7 . .
C44B C43B C25B 119.8 . .
C44B C43B C42B 119.9 . .
C25B C43B C42B 112.8 . .
C43B C44B C57B 119.9 . .
C43B C44B C45B 120.0 . .
C57B C44B C45B 110.8 . .
C27B C45B C46B 120.0 . .
C27B C45B C44B 119.9 . .
C46B C45B C44B 108.8 . .
C47B C46B C45B 120.0 . .
C47B C46B C58B 120.0 . .
C45B C46B C58B 103.3 . .
C46B C47B C29B 120.0 . .
C46B C47B C48B 120.0 . .
C29B C47B C48B 106.7 . .
C49B C48B C47B 119.9 . .
C49B C48B C31B 119.9 . .
C47B C48B C31B 109.4 . .
C48B C49B C50B 120.0 . .
C48B C49B C59B 120.0 . .
C50B C49B C59B 109.3 . .
C33B C50B C49B 120.1 . .
C33B C50B C51B 119.7 . .
C49B C50B C51B 102.5 . .
C52B C51B C50B 119.7 . .
C52B C51B C60B 119.7 . .
C50B C51B C60B 114.9 . .
C51B C52B C35B 119.8 . .
C51B C52B C53B 119.8 . .
C35B C52B C53B 106.0 . .
C54B C53B C37B 120.0 . .
C54B C53B C52B 119.9 . .
C37B C53B C52B 111.6 . .
C53B C54B C55B 120.0 . .
C53B C54B C40B 119.9 . .
C55B C54B C40B 112.3 . .
C60B C55B C54B 120.0 . .
C60B C55B C56B 119.9 . .
C54B C55B C56B 103.6 . .
C57B C56B C55B 119.9 . .
C57B C56B C41B 121.2 . .
C55B C56B C41B 108.9 . .
C56B C57B C44B 119.9 . .
C56B C57B C58B 119.8 . .
C44B C57B C58B 102.1 . .
C59B C58B C46B 119.9 . .
C59B C58B C57B 119.9 . .
C46B C58B C57B 114.1 . .
C58B C59B C60B 119.9 . .
C58B C59B C49B 120.0 . .
C60B C59B C49B 110.8 . .
C55B C60B C59B 120.0 . .
C55B C60B C51B 119.9 . .
C59B C60B C51B 101.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N1 1.964(15) .
Co N3 1.961(15) .
Co N2 1.966(11) .
Co N2 1.966(11) 6_575
N1 C2P 1.415(15) 6_575
N1 C2P 1.415(15) .
N2 C4P 1.382(15) .
N2 C7P 1.399(15) .
N3 C9P 1.384(15) .
N3 C9P 1.384(15) 6_575
C1P C1P 1.35(2) 6_575
C1P C2P 1.412(16) .
C1P C11P 1.533(16) .
C2P C3P 1.374(18) .
C3P C4P 1.337(16) .
C4P C5P 1.456(18) .
C5P C6P 1.363(18) .
C5P C13P 1.518(19) .
C6P C7P 1.485(19) .
C6P C15P 1.489(19) .
C7P C8P 1.318(17) .
C8P C9P 1.409(18) .
C9P C10P 1.447(17) .
C10P C10P 1.37(3) 6_575
C10P C17P 1.491(17) .
C11P C12P 1.532(16) .
C13P C14P 1.518(17) .
C15P C16P 1.541(18) .
C17P C18P 1.524(18) .
Cl1 C61 1.714(17) .
Cl2 C61 1.709(18) .
Cl3 C61 1.656(13) .
C62 C63 1.394(10) .
C62 C63 1.394(10) 6_575
C63 C64 1.407(11) .
C64 C65 1.394(10) .
C65 C64 1.394(10) 6_575
O1 O1 1.34(7) 6_575
O1 C3 1.62(3) .
O1 C1B 1.74(2) .
O1 C12 1.65(3) 2_657
O1 C3B 1.67(3) 2_657
O1 C11 1.78(3) 5_677
C1 C9 1.4390 .
C1 C6 1.4399 .
C1 C2 1.6642 .
C2 C2b 1.547(14) 2_657
C2 C2 1.62(3) 5_677
C2 C12 1.4233 .
C2 C3 1.5235 .
C3 C4 1.3892 .
C3 C14 1.4399 .
C4 C5 1.4173 .
C4 C17 1.4503 .
C5 C6 1.3802 .
C5 C19 1.4397 .
C6 C7 1.4393 .
C7 C21 1.3798 .
C7 C8 1.4385 .
C8 C24 1.3796 .
C8 C9 1.4402 .
C9 C10 1.3800 .
C10 C26 1.4393 .
C10 C11 1.5168 .
C11 C12 1.3467 .
C11 C28 1.4051 .
C12 C13 1.4395 .
C13 C30 1.3798 .
C13 C14 1.4393 .
C14 C15 1.3795 .
C15 C32 1.4394 .
C15 C16 1.4403 .
C16 C17 1.3798 .
C16 C34 1.4392 .
C17 C18 1.4393 .
C18 C36 1.3602 .
C18 C19 1.4388 .
C19 C20 1.3795 .
C20 C38 1.4392 .
C20 C21 1.4397 .
C21 C22 1.4389 .
C22 C23 1.3796 .
C22 C39 1.4397 .
C23 C24 1.4390 .
C23 C42 1.4391 .
C24 C25 1.4395 .
C25 C26 1.3794 .
C25 C43 1.4399 .
C26 C27 1.4390 .
C27 C45 1.3977 .
C27 C28 1.4387 .
C28 C29 1.3791 .
C29 C30 1.4393 .
C29 C47 1.4393 .
C30 C31 1.4397 .
C31 C32 1.3800 .
C31 C48 1.4391 .
C32 C33 1.4393 .
C33 C50 1.3780 .
C33 C34 1.4399 .
C34 C35 1.3796 .
C35 C52 1.4396 .
C35 C36 1.5156 .
C36 C37 1.3837 .
C37 C38 1.3788 .
C37 C53 1.4388 .
C38 C39 1.4390 .
C39 C40 1.3798 .
C40 C54 1.4390 .
C40 C41 1.4400 .
C41 C42 1.3795 .
C41 C56 1.4394 .
C42 C43 1.4396 .
C43 C44 1.3800 .
C44 C57 1.4392 .
C44 C45 1.4851 .
C45 C46 1.3761 .
C46 C47 1.3794 .
C46 C58 1.4393 .
C47 C48 1.4397 .
C48 C49 1.3789 .
C49 C59 1.4392 .
C49 C50 1.4395 .
C50 C51 1.4401 .
C51 C52 1.3797 .
C51 C60 1.4396 .
C52 C53 1.4391 .
C53 C54 1.3791 .
C54 C55 1.4180 .
C55 C56 1.4158 .
C55 C60 1.4181 .
C56 C57 1.3796 .
C57 C58 1.4395 .
C58 C59 1.3792 .
C59 C60 1.4395 .
C1B C2B 1.4331 .
C1B C6B 1.4392 .
C1B C9B 1.4396 .
C2B C3B 1.5343 .
C2B C12B 1.5750 .
C3B C4B 1.3796 .
C3B C14B 1.4399 .
C3B O1 1.67(2) 2_657
C4B C17B 1.4391 .
C4B C5B 1.4391 .
C5B C6B 1.3795 .
C5B C19B 1.4393 .
C6B C7B 1.4399 .
C7B C21B 1.3795 .
C7B C8B 1.4391 .
C8B C24B 1.3795 .
C8B C9B 1.4398 .
C9B C10B 1.3791 .
C10B C26B 1.4391 .
C10B C11B 1.4397 .
C11B C12B 1.3796 .
C11B C28B 1.4393 .
C12B C13B 1.4393 .
C13B C30B 1.3801 .
C13B C14B 1.4396 .
C14B C15B 1.3801 .
C15B C32B 1.4388 .
C15B C16B 1.4400 .
C16B C17B 1.3791 .
C16B C34B 1.4386 .
C17B C18B 1.4397 .
C18B C36B 1.3794 .
C18B C19B 1.4390 .
C19B C20B 1.3795 .
C20B C38B 1.4389 .
C20B C21B 1.4394 .
C21B C22B 1.4399 .
C22B C23B 1.3789 .
C22B C39B 1.4387 .
C23B C42B 1.4388 .
C23B C24B 1.4395 .
C24B C25B 1.4397 .
C25B C26B 1.3794 .
C25B C43B 1.4392 .
C26B C27B 1.4395 .
C27B C45B 1.3795 .
C27B C28B 1.4399 .
C28B C29B 1.3796 .
C29B C47B 1.4391 .
C29B C30B 1.4394 .
C30B C31B 1.4394 .
C31B C32B 1.3800 .
C31B C48B 1.4398 .
C32B C33B 1.4422 .
C33B C50B 1.3819 .
C33B C34B 1.4341 .
C34B C35B 1.3787 .
C35B C36B 1.4393 .
C35B C52B 1.4393 .
C36B C37B 1.4397 .
C37B C38B 1.3797 .
C37B C53B 1.4390 .
C38B C39B 1.4395 .
C39B C40B 1.3795 .
C40B C41B 1.3944 .
C40B C54B 1.4395 .
C41B C42B 1.3935 .
C41B C56B 1.4695 .
C42B C43B 1.4394 .
C43B C44B 1.3798 .
C44B C57B 1.4389 .
C44B C45B 1.4396 .
C45B C46B 1.4392 .
C46B C47B 1.3793 .
C46B C58B 1.4394 .
C47B C48B 1.4392 .
C48B C49B 1.3790 .
C49B C50B 1.4391 .
C49B C59B 1.4396 .
C50B C51B 1.4402 .
C51B C52B 1.3809 .
C51B C60B 1.4405 .
C52B C53B 1.4401 .
C53B C54B 1.3791 .
C54B C55B 1.4389 .
C55B C60B 1.3788 .
C55B C56B 1.4398 .
C56B C57B 1.3800 .
C57B C58B 1.4405 .
C58B C59B 1.3787 .
C59B C60B 1.4389 .
