#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/48/7114829.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_7114829
loop_
_publ_author_name
'Laskoski, Matthew'
'Morton, Jason G. M.'
'Smith, Mark D.'
'Bunz, Uwe H. F.'
_publ_section_title
;
 A solution-phase route to a tetraethynylated
 (cyclobutadiene)cyclopentadienylcobalt complex with a
 para-(1,3,2,4)-substitution patternElectronic supplementary information
 (ESI) available: experimental, including details of preparation and
 spectroscopic characterization of all new compounds. See
 http://www.rsc.org/suppdata/cc/b1/b109848a/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2590
_journal_paper_doi               10.1039/b109848a
_journal_year                    2001
_chemical_formula_sum            'C37.25 H33.5 Cl0.5 Co'
_chemical_formula_weight         557.80
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.163(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.132(2)
_cell_length_b                   18.932(2)
_cell_length_c                   29.492(4)
_cell_measurement_reflns_used    4526
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      22.701
_cell_measurement_theta_min      2.267
_cell_volume                     12626(2)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22647
_diffrn_reflns_theta_full        22.80
_diffrn_reflns_theta_max         22.80
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
[0.00000+1.00000exp(1.00(sinθ/λ)²)]/ 
[σ²(Fo²)+0.0000+0.0000*P+(0.0568P)²+0.0000sinθ/λ] 
where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                4430
_reflns_number_total             8515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109848a.txt
_cod_data_source_block           mlsublm
_cod_original_cell_volume        12626(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C37.25 H33.50 Cl0.50 Co'
_cod_database_code               7114829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.94116(4) 0.13906(4) 0.14424(3) 0.0502(3) Uani 1 1 d . . .
C1 C 0.8780(3) 0.0949(3) 0.1694(2) 0.0502(17) Uani 1 1 d . . .
C2 C 0.8716(3) 0.0778(3) 0.1205(2) 0.0503(17) Uani 1 1 d . . .
C3 C 0.8599(3) 0.1527(3) 0.1094(2) 0.0506(17) Uani 1 1 d . . .
C4 C 0.8651(3) 0.1687(3) 0.1585(2) 0.0490(17) Uani 1 1 d . . .
C5 C 0.8807(3) 0.0521(4) 0.2099(3) 0.0568(18) Uani 1 1 d . . .
C6 C 0.8813(3) 0.0144(4) 0.2418(3) 0.068(2) Uani 1 1 d . . .
H6 H 0.8817 -0.0160 0.2675 0.082 Uiso 1 1 calc R . .
C7 C 0.8407(3) 0.1875(4) 0.0660(3) 0.0553(18) Uani 1 1 d . . .
C8 C 0.8238(3) 0.2108(4) 0.0290(3) 0.073(2) Uani 1 1 d . . .
H8 H 0.8101 0.2297 -0.0012 0.088 Uiso 1 1 calc R . .
C9 C 0.8660(3) 0.0168(4) 0.0942(2) 0.0510(17) Uani 1 1 d . . .
C10 C 0.8597(3) -0.0359(4) 0.0712(2) 0.0546(18) Uani 1 1 d . . .
C11 C 0.8535(3) -0.0989(4) 0.0437(3) 0.0537(18) Uani 1 1 d . . .
C12 C 0.8711(3) -0.1638(4) 0.0631(3) 0.069(2) Uani 1 1 d . . .
H12 H 0.8861 -0.1674 0.0956 0.083 Uiso 1 1 calc R . .
C13 C 0.8669(3) -0.2236(4) 0.0355(3) 0.079(2) Uani 1 1 d . . .
H13 H 0.8786 -0.2678 0.0498 0.095 Uiso 1 1 calc R . .
C14 C 0.8466(3) -0.2214(4) -0.0117(3) 0.071(2) Uani 1 1 d . . .
C15 C 0.8298(3) -0.1565(4) -0.0308(3) 0.074(2) Uani 1 1 d . . .
H15 H 0.8155 -0.1530 -0.0634 0.089 Uiso 1 1 calc R . .
C16 C 0.8331(3) -0.0963(4) -0.0039(3) 0.066(2) Uani 1 1 d . . .
H16 H 0.8213 -0.0522 -0.0184 0.079 Uiso 1 1 calc R . .
C17 C 0.8452(4) -0.2881(4) -0.0409(3) 0.092(3) Uani 1 1 d . . .
C18 C 0.8127(7) -0.2769(7) -0.0895(5) 0.264(11) Uani 1 1 d . . .
H18A H 0.8325 -0.2401 -0.1040 0.397 Uiso 1 1 calc R . .
H18B H 0.7721 -0.2622 -0.0895 0.397 Uiso 1 1 calc R . .
H18C H 0.8121 -0.3211 -0.1069 0.397 Uiso 1 1 calc R . .
C19 C 0.9063(4) -0.3107(5) -0.0409(3) 0.105(3) Uani 1 1 d . . .
H19A H 0.9055 -0.3535 -0.0597 0.157 Uiso 1 1 calc R . .
H19B H 0.9272 -0.3205 -0.0090 0.157 Uiso 1 1 calc R . .
H19C H 0.9269 -0.2730 -0.0539 0.157 Uiso 1 1 calc R . .
C20 C 0.8142(6) -0.3459(6) -0.0204(5) 0.231(9) Uani 1 1 d . . .
H20A H 0.8158 -0.3898 -0.0377 0.346 Uiso 1 1 calc R . .
H20B H 0.7728 -0.3326 -0.0222 0.346 Uiso 1 1 calc R . .
H20C H 0.8337 -0.3530 0.0121 0.346 Uiso 1 1 calc R . .
C21 C 0.8562(3) 0.2279(4) 0.1858(2) 0.0550(18) Uani 1 1 d . . .
C22 C 0.8488(3) 0.2765(4) 0.2106(3) 0.0610(19) Uani 1 1 d . . .
C23 C 0.8407(3) 0.3339(4) 0.2405(3) 0.0626(19) Uani 1 1 d . . .
C24 C 0.8053(3) 0.3908(4) 0.2257(3) 0.086(3) Uani 1 1 d . . .
H24 H 0.7839 0.3923 0.1944 0.103 Uiso 1 1 calc R . .
C25 C 0.8000(4) 0.4460(4) 0.2550(3) 0.092(3) Uani 1 1 d . . .
H25 H 0.7753 0.4847 0.2431 0.111 Uiso 1 1 calc R . .
C26 C 0.8292(3) 0.4472(4) 0.3011(3) 0.069(2) Uani 1 1 d . . .
C27 C 0.8641(3) 0.3893(4) 0.3156(3) 0.076(2) Uani 1 1 d . . .
H27 H 0.8853 0.3880 0.3469 0.091 Uiso 1 1 calc R . .
C28 C 0.8700(3) 0.3332(4) 0.2873(3) 0.073(2) Uani 1 1 d . . .
H28 H 0.8940 0.2940 0.2994 0.088 Uiso 1 1 calc R . .
C29 C 0.8228(4) 0.5097(4) 0.3334(3) 0.081(2) Uani 1 1 d . . .
C30 C 0.7691(5) 0.4996(7) 0.3522(5) 0.212(8) Uani 1 1 d . . .
H30A H 0.7550 0.5455 0.3608 0.319 Uiso 1 1 calc R . .
H30B H 0.7783 0.4692 0.3797 0.319 Uiso 1 1 calc R . .
H30C H 0.7383 0.4773 0.3286 0.319 Uiso 1 1 calc R . .
C31 C 0.8720(5) 0.5136(6) 0.3730(4) 0.202(7) Uani 1 1 d . . .
H31A H 0.8747 0.5616 0.3858 0.303 Uiso 1 1 calc R . .
H31B H 0.9088 0.5020 0.3632 0.303 Uiso 1 1 calc R . .
H31C H 0.8658 0.4800 0.3967 0.303 Uiso 1 1 calc R . .
C32 C 0.8172(12) 0.5748(6) 0.3089(4) 0.378(16) Uani 1 1 d . . .
H32A H 0.8043 0.6116 0.3280 0.567 Uiso 1 1 calc R . .
H32B H 0.7878 0.5698 0.2798 0.567 Uiso 1 1 calc R . .
H32C H 0.8554 0.5879 0.3021 0.567 Uiso 1 1 calc R . .
C33 C 1.0221(3) 0.1391(9) 0.1875(3) 0.115(4) Uani 1 1 d . . .
H33 H 1.0306 0.1245 0.2190 0.138 Uiso 1 1 calc R . .
C34 C 1.0235(3) 0.0963(4) 0.1494(3) 0.071(2) Uani 1 1 d . . .
H34 H 1.0319 0.0472 0.1501 0.086 Uiso 1 1 calc R . .
C35 C 1.0107(3) 0.1374(5) 0.1112(3) 0.073(2) Uani 1 1 d . . .
H35 H 1.0095 0.1221 0.0803 0.088 Uiso 1 1 calc R . .
C36 C 1.0000(4) 0.2032(6) 0.1239(5) 0.110(4) Uani 1 1 d . . .
H36 H 0.9898 0.2419 0.1033 0.131 Uiso 1 1 calc R . .
C37 C 1.0061(4) 0.2065(8) 0.1716(6) 0.134(6) Uani 1 1 d . . .
H37 H 1.0005 0.2466 0.1896 0.161 Uiso 1 1 calc R . .
Co2 Co 0.07043(3) 0.87934(4) 0.07939(3) 0.0458(3) Uani 1 1 d . . .
C41 C 0.0645(3) 0.8708(3) 0.1449(2) 0.0437(15) Uani 1 1 d . . .
C42 C 0.1236(3) 0.8932(4) 0.1398(2) 0.0510(17) Uani 1 1 d . . .
C43 C 0.1326(3) 0.8250(4) 0.1202(2) 0.0546(18) Uani 1 1 d . . .
C44 C 0.0745(3) 0.8027(3) 0.1251(2) 0.0499(17) Uani 1 1 d . . .
C45 C 0.0205(3) 0.8974(3) 0.1665(2) 0.0479(17) Uani 1 1 d . . .
C46 C -0.0151(3) 0.9202(4) 0.1853(3) 0.071(2) Uani 1 1 d . . .
H46 H -0.0441 0.9387 0.2006 0.086 Uiso 1 1 calc R . .
C47 C 0.1810(3) 0.7900(4) 0.1083(2) 0.071(2) Uani 1 1 d . . .
C48 C 0.2210(4) 0.7580(6) 0.1006(3) 0.120(4) Uani 1 1 d . . .
H48 H 0.2535 0.7319 0.0943 0.144 Uiso 1 1 calc R . .
C49 C 0.1577(3) 0.9547(4) 0.1511(2) 0.0525(18) Uani 1 1 d . . .
C50 C 0.1854(3) 1.0087(4) 0.1597(2) 0.0562(18) Uani 1 1 d . . .
C51 C 0.2213(3) 1.0713(4) 0.1713(2) 0.0575(19) Uani 1 1 d . . .
C52 C 0.2024(3) 1.1282(4) 0.1925(3) 0.080(2) Uani 1 1 d . . .
H52 H 0.1634 1.1281 0.1979 0.096 Uiso 1 1 calc R . .
C53 C 0.2381(4) 1.1857(4) 0.2063(3) 0.081(2) Uani 1 1 d . . .
H53 H 0.2233 1.2237 0.2214 0.097 Uiso 1 1 calc R . .
C54 C 0.2946(3) 1.1896(4) 0.1987(2) 0.0636(19) Uani 1 1 d . . .
C55 C 0.3124(3) 1.1336(5) 0.1761(3) 0.104(3) Uani 1 1 d . . .
H55 H 0.3505 1.1345 0.1690 0.124 Uiso 1 1 calc R . .
C56 C 0.2762(4) 1.0749(4) 0.1631(3) 0.104(3) Uani 1 1 d . . .
H56 H 0.2909 1.0365 0.1481 0.124 Uiso 1 1 calc R . .
C57 C 0.3345(3) 1.2529(4) 0.2155(3) 0.077(2) Uani 1 1 d D . .
C58 C 0.3965(4) 1.2414(5) 0.2092(5) 0.221(8) Uani 1 1 d D . .
H58A H 0.4196 1.2846 0.2176 0.331 Uiso 1 1 calc R . .
H58B H 0.3957 1.2294 0.1768 0.331 Uiso 1 1 calc R . .
H58C H 0.4146 1.2026 0.2293 0.331 Uiso 1 1 calc R . .
C59 C 0.3112(5) 1.3167(5) 0.1844(4) 0.171(5) Uani 1 1 d D . .
H59A H 0.2696 1.3250 0.1852 0.257 Uiso 1 1 calc R . .
H59B H 0.3147 1.3070 0.1525 0.257 Uiso 1 1 calc R . .
H59C H 0.3345 1.3587 0.1959 0.257 Uiso 1 1 calc R . .
C60 C 0.3342(5) 1.2701(6) 0.2631(3) 0.178(6) Uani 1 1 d D . .
H60A H 0.3297 1.2267 0.2802 0.266 Uiso 1 1 calc R . .
H60B H 0.3012 1.3020 0.2642 0.266 Uiso 1 1 calc R . .
H60C H 0.3716 1.2932 0.2774 0.266 Uiso 1 1 calc R . .
C61 C 0.0417(3) 0.7383(4) 0.1161(2) 0.0567(18) Uani 1 1 d . A .
C62 C 0.0141(3) 0.6849(4) 0.1076(2) 0.064(2) Uani 1 1 d . . .
C63A C -0.0194(4) 0.6209(4) 0.0954(3) 0.075(2) Uani 0.50 1 d P A 1
C64A C -0.0083(4) 0.5759(5) 0.0642(3) 0.090(3) Uani 0.50 1 d P A 1
H64A H 0.0236 0.5854 0.0493 0.108 Uiso 0.50 1 calc PR A 1
C65A C -0.0419(5) 0.5149(5) 0.0522(3) 0.097(3) Uani 0.50 1 d P A 1
H65A H -0.0316 0.4840 0.0297 0.116 Uiso 0.50 1 calc PR A 1
C66A C -0.0865(6) 0.4983(5) 0.0703(4) 0.143(5) Uani 0.50 1 d P A 1
C67A C -0.0766(10) 0.5298(10) 0.1175(9) 0.103(7) Uani 0.50 1 d P A 1
H67A H -0.0912 0.5063 0.1413 0.124 Uiso 0.50 1 calc PR A 1
C68A C -0.0461(9) 0.5936(9) 0.1272(7) 0.077(5) Uani 0.50 1 d P A 1
H68A H -0.0444 0.6171 0.1559 0.093 Uiso 0.50 1 calc PR A 1
C63B C -0.0194(4) 0.6209(4) 0.0954(3) 0.075(2) Uani 0.50 1 d P A 2
C64B C -0.0083(4) 0.5759(5) 0.0642(3) 0.090(3) Uani 0.50 1 d P A 2
H64B H 0.0236 0.5854 0.0493 0.108 Uiso 0.50 1 calc PR A 2
C65B C -0.0419(5) 0.5149(5) 0.0522(3) 0.097(3) Uani 0.50 1 d P A 2
H65B H -0.0316 0.4840 0.0297 0.116 Uiso 0.50 1 calc PR A 2
C66B C -0.0865(6) 0.4983(5) 0.0703(4) 0.143(5) Uani 0.50 1 d P A 2
C67B C -0.1184(10) 0.5596(9) 0.0863(7) 0.096(6) Uani 0.50 1 d P A 2
H67B H -0.1594 0.5582 0.0867 0.115 Uiso 0.50 1 calc PR A 2
C68B C -0.0840(9) 0.6175(9) 0.1001(7) 0.078(5) Uani 0.50 1 d P A 2
H68B H -0.1005 0.6567 0.1130 0.094 Uiso 0.50 1 calc PR A 2
C69A C -0.1256(7) 0.4314(6) 0.0550(5) 0.261(11) Uani 0.50 1 d PDU A 1
C70A C -0.1046(14) 0.3839(12) 0.0984(9) 0.272(15) Uani 0.50 1 d PDU A 1
H70A H -0.1118 0.3342 0.0897 0.407 Uiso 0.50 1 calc PR A 1
H70B H -0.1265 0.3964 0.1223 0.407 Uiso 0.50 1 calc PR A 1
H70C H -0.0622 0.3913 0.1105 0.407 Uiso 0.50 1 calc PR A 1
C71A C -0.1916(12) 0.448(2) 0.0545(15) 0.29(2) Uani 0.50 1 d PDU A 1
H71A H -0.2054 0.4857 0.0318 0.429 Uiso 0.50 1 calc PR A 1
H71B H -0.1955 0.4638 0.0853 0.429 Uiso 0.50 1 calc PR A 1
H71C H -0.2155 0.4056 0.0458 0.429 Uiso 0.50 1 calc PR A 1
C72A C -0.1217(16) 0.3976(19) 0.0126(9) 0.247(17) Uiso 0.50 1 d PDU A 1
H72A H -0.0930 0.4227 -0.0017 0.370 Uiso 0.50 1 calc PR A 1
H72B H -0.1605 0.3983 -0.0086 0.370 Uiso 0.50 1 calc PR A 1
H72C H -0.1088 0.3486 0.0188 0.370 Uiso 0.50 1 calc PR A 1
C69B C -0.1256(7) 0.4314(6) 0.0550(5) 0.261(11) Uani 0.50 1 d PDU A 2
C70B C -0.1602(16) 0.4431(17) 0.0044(8) 0.505(11) Uani 0.50 1 d PDU A 2
H70D H -0.1599 0.3995 -0.0134 0.757 Uiso 0.50 1 calc PR A 2
H70E H -0.1414 0.4811 -0.0099 0.757 Uiso 0.50 1 calc PR A 2
H70F H -0.2012 0.4562 0.0045 0.757 Uiso 0.50 1 calc PR A 2
C71B C -0.0778(9) 0.3739(11) 0.0468(10) 0.147(8) Uiso 0.50 1 d PD A 2
H71D H -0.0576 0.3543 0.0767 0.221 Uiso 0.50 1 calc PR A 2
H71E H -0.0487 0.3965 0.0317 0.221 Uiso 0.50 1 calc PR A 2
H71F H -0.0978 0.3358 0.0271 0.221 Uiso 0.50 1 calc PR A 2
C72B C -0.1634(14) 0.4079(17) 0.0832(12) 0.202(17) Uani 0.50 1 d PDU A 2
H72D H -0.1914 0.4455 0.0864 0.304 Uiso 0.50 1 calc PR A 2
H72E H -0.1400 0.3956 0.1139 0.304 Uiso 0.50 1 calc PR A 2
H72F H -0.1851 0.3663 0.0692 0.304 Uiso 0.50 1 calc PR A 2
C74 C 0.0545(3) 0.8606(4) 0.0097(2) 0.0617(19) Uani 1 1 d . . .
H74 H 0.0634 0.8181 -0.0045 0.074 Uiso 1 1 calc R . .
C75 C 0.0014(3) 0.8759(4) 0.0239(2) 0.0618(19) Uani 1 1 d . . .
H75 H -0.0317 0.8453 0.0207 0.074 Uiso 1 1 calc R . .
C76 C 0.0052(3) 0.9436(4) 0.0437(2) 0.0588(19) Uani 1 1 d . . .
H76 H -0.0244 0.9671 0.0561 0.071 Uiso 1 1 calc R . .
C77 C 0.0612(3) 0.9697(4) 0.0415(2) 0.0614(19) Uani 1 1 d . . .
H77 H 0.0764 1.0145 0.0526 0.074 Uiso 1 1 calc R . .
C78 C 0.0914(3) 0.9188(4) 0.0203(2) 0.0578(19) Uani 1 1 d . . .
H78 H 0.1300 0.9235 0.0144 0.069 Uiso 1 1 calc R . .
C1S C 0.0374(14) 0.4772(11) 0.2822(13) 0.47(5) Uani 0.50 1 d PD B 9
H1S1 H 0.0801 0.4770 0.2819 0.565 Uiso 0.50 1 calc PR B 9
H1S2 H 0.0320 0.4770 0.3146 0.565 Uiso 0.50 1 calc PR B 9
Cl1 Cl 0.0000 0.4086(10) 0.2500 0.75(2) Uani 1 2 d SD . 9
Cl2 Cl 0.0000 0.5473(11) 0.2500 0.609(12) Uani 1 2 d SD . 9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 Co1 C3 63.0(3) .
C1 Co1 C4 43.3(2) .
C3 Co1 C4 43.5(2) .
C1 Co1 C2 43.3(2) .
C3 Co1 C2 43.6(2) .
C4 Co1 C2 63.2(3) .
C1 Co1 C37 132.3(5) .
C3 Co1 C37 132.9(5) .
C4 Co1 C37 111.0(4) .
C2 Co1 C37 174.2(4) .
C1 Co1 C36 167.8(4) .
C3 Co1 C36 113.6(3) .
C4 Co1 C36 125.6(4) .
C2 Co1 C36 142.9(5) .
C37 Co1 C36 40.3(4) .
C1 Co1 C33 115.1(3) .
C3 Co1 C33 169.9(5) .
C4 Co1 C33 127.7(4) .
C2 Co1 C33 142.4(5) .
C37 Co1 C33 40.0(4) .
C36 Co1 C33 66.0(4) .
C1 Co1 C34 124.1(3) .
C3 Co1 C34 150.0(3) .
C4 Co1 C34 162.6(3) .
C2 Co1 C34 117.8(3) .
C37 Co1 C34 67.4(4) .
C36 Co1 C34 65.3(3) .
C33 Co1 C34 39.9(3) .
C1 Co1 C35 153.6(3) .
C3 Co1 C35 121.0(3) .
C4 Co1 C35 158.4(3) .
C2 Co1 C35 118.8(3) .
C37 Co1 C35 66.7(4) .
C36 Co1 C35 38.5(3) .
C33 Co1 C35 65.6(3) .
C34 Co1 C35 38.4(3) .
C5 C1 C4 134.5(6) .
C5 C1 C2 132.6(6) .
C4 C1 C2 91.2(5) .
C5 C1 Co1 130.7(5) .
C4 C1 Co1 68.9(3) .
C2 C1 Co1 69.4(3) .
C9 C2 C1 136.0(6) .
C9 C2 C3 133.8(6) .
C1 C2 C3 88.9(5) .
C9 C2 Co1 131.2(5) .
C1 C2 Co1 67.3(3) .
C3 C2 Co1 67.2(3) .
C7 C3 C4 137.7(6) .
C7 C3 C2 130.9(6) .
C4 C3 C2 90.4(5) .
C7 C3 Co1 127.9(5) .
C4 C3 Co1 68.7(4) .
C2 C3 Co1 69.1(3) .
C21 C4 C1 133.0(6) .
C21 C4 C3 137.3(6) .
C1 C4 C3 89.4(5) .
C21 C4 Co1 126.0(5) .
C1 C4 Co1 67.8(3) .
C3 C4 Co1 67.7(3) .
C6 C5 C1 176.6(8) .
C8 C7 C3 174.6(8) .
C10 C9 C2 178.4(7) .
C9 C10 C11 178.8(7) .
C12 C11 C16 117.5(7) .
C12 C11 C10 121.4(7) .
C16 C11 C10 121.1(7) .
C11 C12 C13 120.3(7) .
C14 C13 C12 122.4(8) .
C13 C14 C15 116.9(7) .
C13 C14 C17 120.6(8) .
C15 C14 C17 122.5(8) .
C14 C15 C16 121.7(7) .
C15 C16 C11 121.2(7) .
C19 C17 C18 109.4(10) .
C19 C17 C20 109.1(9) .
C18 C17 C20 107.7(10) .
C19 C17 C14 109.4(6) .
C18 C17 C14 111.9(8) .
C20 C17 C14 109.2(8) .
C22 C21 C4 177.3(7) .
C21 C22 C23 179.3(9) .
C24 C23 C28 117.1(7) .
C24 C23 C22 123.1(7) .
C28 C23 C22 119.8(7) .
C23 C24 C25 121.5(7) .
C24 C25 C26 122.6(7) .
C27 C26 C25 115.2(7) .
C27 C26 C29 123.0(7) .
C25 C26 C29 121.8(7) .
C26 C27 C28 123.6(7) .
C27 C28 C23 120.0(7) .
C32 C29 C31 109.7(11) .
C32 C29 C30 108.0(12) .
C31 C29 C30 106.5(9) .
C32 C29 C26 111.2(8) .
C31 C29 C26 112.0(7) .
C30 C29 C26 109.3(7) .
C37 C33 C34 108.3(10) .
C37 C33 Co1 69.1(5) .
C34 C33 Co1 70.6(5) .
C35 C34 C33 107.5(8) .
C35 C34 Co1 70.9(4) .
C33 C34 Co1 69.5(4) .
C36 C35 C34 108.9(9) .
C36 C35 Co1 69.0(5) .
C34 C35 Co1 70.6(4) .
C35 C36 C37 110.0(10) .
C35 C36 Co1 72.4(5) .
C37 C36 Co1 69.8(6) .
C33 C37 C36 105.3(10) .
C33 C37 Co1 70.9(6) .
C36 C37 Co1 69.9(5) .
C42 Co2 C43 43.4(3) .
C42 Co2 C44 63.0(3) .
C43 Co2 C44 43.1(2) .
C42 Co2 C41 43.9(2) .
C43 Co2 C41 63.2(3) .
C44 Co2 C41 43.3(2) .
C42 Co2 C77 111.1(3) .
C43 Co2 C77 139.3(3) .
C44 Co2 C77 169.2(3) .
C41 Co2 C77 126.0(3) .
C42 Co2 C75 166.8(3) .
C43 Co2 C75 145.9(3) .
C44 Co2 C75 116.4(3) .
C41 Co2 C75 125.5(3) .
C77 Co2 C75 67.0(3) .
C42 Co2 C74 152.3(3) .
C43 Co2 C74 118.7(3) .
C44 Co2 C74 122.2(3) .
C41 Co2 C74 159.6(3) .
C77 Co2 C74 67.5(3) .
C75 Co2 C74 40.5(2) .
C42 Co2 C78 120.6(3) .
C43 Co2 C78 116.1(3) .
C44 Co2 C78 150.0(3) .
C41 Co2 C78 160.4(3) .
C77 Co2 C78 40.5(2) .
C75 Co2 C78 67.2(3) .
C74 Co2 C78 39.7(2) .
C42 Co2 C76 129.9(3) .
C43 Co2 C76 173.0(3) .
C44 Co2 C76 135.5(3) .
C41 Co2 C76 110.9(3) .
C77 Co2 C76 40.2(2) .
C75 Co2 C76 40.2(2) .
C74 Co2 C76 68.2(3) .
C78 Co2 C76 68.1(3) .
C45 C41 C44 133.9(6) .
C45 C41 C42 136.3(6) .
C44 C41 C42 89.1(5) .
C45 C41 Co2 128.4(4) .
C44 C41 Co2 68.2(3) .
C42 C41 Co2 67.5(3) .
C49 C42 C43 135.5(6) .
C49 C42 C41 134.6(6) .
C43 C42 C41 89.9(5) .
C49 C42 Co2 122.7(5) .
C43 C42 Co2 68.4(4) .
C41 C42 Co2 68.6(3) .
C47 C43 C44 133.9(7) .
C47 C43 C42 135.0(7) .
C44 C43 C42 90.4(5) .
C47 C43 Co2 127.8(5) .
C44 C43 Co2 68.7(3) .
C42 C43 Co2 68.2(3) .
C61 C44 C43 134.4(6) .
C61 C44 C41 134.9(6) .
C43 C44 C41 90.6(5) .
C61 C44 Co2 123.7(5) .
C43 C44 Co2 68.2(4) .
C41 C44 Co2 68.5(3) .
C46 C45 C41 178.3(8) .
C48 C47 C43 175.7(9) .
C50 C49 C42 177.7(7) .
C49 C50 C51 177.1(8) .
C56 C51 C52 116.6(7) .
C56 C51 C50 121.1(7) .
C52 C51 C50 122.2(7) .
C51 C52 C53 122.1(7) .
C54 C53 C52 121.9(7) .
C55 C54 C53 115.7(7) .
C55 C54 C57 122.9(7) .
C53 C54 C57 121.4(7) .
C54 C55 C56 122.0(7) .
C51 C56 C55 121.7(7) .
C60 C57 C58 110.6(9) .
C60 C57 C54 111.4(7) .
C58 C57 C54 112.0(7) .
C60 C57 C59 109.1(8) .
C58 C57 C59 105.3(8) .
C54 C57 C59 108.1(6) .
C62 C61 C44 178.5(7) .
C61 C62 C63A 177.8(8) .
C64A C63A C68A 115.5(9) .
C64A C63A C62 122.8(8) .
C68A C63A C62 117.1(10) .
C63A C64A C65A 122.0(8) .
C66A C65A C64A 123.1(9) .
C65A C66A C67A 108.0(12) .
C65A C66A C69A 122.7(10) .
C67A C66A C69A 124.0(11) .
C68A C67A C66A 120.7(16) .
C63A C68A C67A 118.7(16) .
C72A C69A C70A 113.3(16) .
C72A C69A C71A 109.0(19) .
C70A C69A C71A 105.3(15) .
C72A C69A C66A 118.3(19) .
C70A C69A C66A 99.8(13) .
C71A C69A C66A 110.2(19) .
C78 C74 C75 107.6(6) .
C78 C74 Co2 70.3(4) .
C75 C74 Co2 69.4(4) .
C76 C75 C74 109.4(6) .
C76 C75 Co2 70.6(4) .
C74 C75 Co2 70.1(4) .
C77 C76 C75 106.2(6) .
C77 C76 Co2 69.1(4) .
C75 C76 Co2 69.2(4) .
C76 C77 C78 109.2(7) .
C76 C77 Co2 70.7(4) .
C78 C77 Co2 70.3(4) .
C74 C78 C77 107.7(6) .
C74 C78 Co2 70.0(4) .
C77 C78 Co2 69.1(4) .
Cl1 C1S Cl2 97.9(16) .
C1S Cl1 C1S 82.7(17) 2
C1S Cl2 C1S 81.5(17) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.960(6) .
Co1 C3 1.961(6) .
Co1 C4 1.975(6) .
Co1 C2 1.987(6) .
Co1 C37 2.007(9) .
Co1 C36 2.008(8) .
Co1 C33 2.031(8) .
Co1 C34 2.046(7) .
Co1 C35 2.050(7) .
C1 C5 1.434(9) .
C1 C4 1.451(8) .
C1 C2 1.457(8) .
C2 C9 1.382(9) .
C2 C3 1.467(8) .
C3 C7 1.426(9) .
C3 C4 1.460(8) .
C4 C21 1.420(9) .
C5 C6 1.178(9) .
C7 C8 1.164(9) .
C9 C10 1.199(8) .
C10 C11 1.432(9) .
C11 C12 1.380(9) .
C11 C16 1.384(9) .
C12 C13 1.388(9) .
C13 C14 1.372(10) .
C14 C15 1.373(10) .
C14 C17 1.527(10) .
C15 C16 1.382(9) .
C17 C19 1.478(9) .
C17 C18 1.485(14) .
C17 C20 1.505(13) .
C21 C22 1.210(9) .
C22 C23 1.437(10) .
C23 C24 1.368(9) .
C23 C28 1.403(9) .
C24 C25 1.378(9) .
C25 C26 1.385(10) .
C26 C27 1.375(9) .
C26 C29 1.544(10) .
C27 C28 1.376(9) .
C29 C32 1.420(13) .
C29 C31 1.451(12) .
C29 C30 1.476(12) .
C33 C37 1.382(14) .
C33 C34 1.392(12) .
C34 C35 1.348(10) .
C35 C36 1.339(12) .
C36 C37 1.384(14) .
Co2 C42 1.958(6) .
Co2 C43 1.961(6) .
Co2 C44 1.968(6) .
Co2 C41 1.973(6) .
Co2 C77 2.029(6) .
Co2 C75 2.031(6) .
Co2 C74 2.040(6) .
Co2 C78 2.045(6) .
Co2 C76 2.049(6) .
C41 C45 1.402(8) .
C41 C44 1.455(8) .
C41 C42 1.470(8) .
C42 C49 1.406(9) .
C42 C43 1.448(9) .
C43 C47 1.409(9) .
C43 C44 1.443(8) .
C44 C61 1.431(9) .
C45 C46 1.168(8) .
C47 C48 1.167(9) .
C49 C50 1.204(8) .
C50 C51 1.446(9) .
C51 C56 1.344(9) .
C51 C52 1.363(9) .
C52 C53 1.375(9) .
C53 C54 1.371(9) .
C54 C55 1.361(10) .
C54 C57 1.530(9) .
C55 C56 1.395(10) .
C57 C60 1.444(10) .
C57 C58 1.499(10) .
C57 C59 1.543(11) .
C61 C62 1.193(9) .
C62 C63A 1.444(10) .
C63A C64A 1.319(10) .
C63A C68A 1.329(18) .
C64A C65A 1.396(11) .
C65A C66A 1.296(11) .
C66A C67A 1.49(2) .
C66A C69A 1.566(14) .
C67A C68A 1.40(2) .
C67B C68B 1.37(2) .
C69A C72A 1.427(18) .
C69A C70A 1.554(18) .
C69A C71A 1.556(18) .
C74 C78 1.389(9) .
C74 C75 1.408(8) .
C75 C76 1.403(9) .
C76 C77 1.400(8) .
C77 C78 1.411(9) .
C1S Cl1 1.730(19) .
C1S Cl2 1.751(18) .
Cl1 C1S 1.730(19) 2
Cl2 C1S 1.751(18) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C3 Co1 C1 C5 179.0(7) .
C4 Co1 C1 C5 -131.2(8) .
C2 Co1 C1 C5 129.1(8) .
C37 Co1 C1 C5 -56.3(9) .
C36 Co1 C1 C5 -105(2) .
C33 Co1 C1 C5 -12.1(8) .
C34 Co1 C1 C5 33.1(8) .
C35 Co1 C1 C5 73.1(10) .
C3 Co1 C1 C4 -49.8(4) .
C2 Co1 C1 C4 -99.7(5) .
C37 Co1 C1 C4 74.9(7) .
C36 Co1 C1 C4 27(2) .
C33 Co1 C1 C4 119.1(6) .
C34 Co1 C1 C4 164.2(4) .
C35 Co1 C1 C4 -155.7(6) .
C3 Co1 C1 C2 49.9(4) .
C4 Co1 C1 C2 99.7(5) .
C37 Co1 C1 C2 174.7(7) .
C36 Co1 C1 C2 126.4(19) .
C33 Co1 C1 C2 -141.1(6) .
C34 Co1 C1 C2 -96.0(5) .
C35 Co1 C1 C2 -55.9(8) .
C5 C1 C2 C9 -0.3(12) .
C4 C1 C2 C9 -166.5(7) .
Co1 C1 C2 C9 126.6(8) .
C5 C1 C2 C3 167.5(7) .
C4 C1 C2 C3 1.2(5) .
Co1 C1 C2 C3 -65.7(3) .
C5 C1 C2 Co1 -126.8(7) .
C4 C1 C2 Co1 66.9(3) .
C1 Co1 C2 C9 -132.1(8) .
C3 Co1 C2 C9 129.1(8) .
C4 Co1 C2 C9 178.8(8) .
C37 Co1 C2 C9 -175(6) .
C36 Co1 C2 C9 64.2(9) .
C33 Co1 C2 C9 -63.4(9) .
C34 Co1 C2 C9 -20.8(8) .
C35 Co1 C2 C9 23.1(8) .
C3 Co1 C2 C1 -98.8(5) .
C4 Co1 C2 C1 -49.2(4) .
C37 Co1 C2 C1 -43(6) .
C36 Co1 C2 C1 -163.7(6) .
C33 Co1 C2 C1 68.6(7) .
C34 Co1 C2 C1 111.3(5) .
C35 Co1 C2 C1 155.2(4) .
C1 Co1 C2 C3 98.8(5) .
C4 Co1 C2 C3 49.6(4) .
C37 Co1 C2 C3 56(6) .
C36 Co1 C2 C3 -64.9(7) .
C33 Co1 C2 C3 167.5(6) .
C34 Co1 C2 C3 -149.9(4) .
C35 Co1 C2 C3 -106.0(5) .
C9 C2 C3 C7 -3.3(12) .
C1 C2 C3 C7 -171.5(7) .
Co1 C2 C3 C7 122.7(7) .
C9 C2 C3 C4 167.0(7) .
C1 C2 C3 C4 -1.2(5) .
Co1 C2 C3 C4 -67.0(3) .
C9 C2 C3 Co1 -126.0(7) .
C1 C2 C3 Co1 65.8(3) .
C1 Co1 C3 C7 -175.8(7) .
C4 Co1 C3 C7 134.7(7) .
C2 Co1 C3 C7 -126.3(7) .
C37 Co1 C3 C7 60.3(9) .
C36 Co1 C3 C7 17.1(8) .
C33 Co1 C3 C7 103(2) .
C34 Co1 C3 C7 -63.8(9) .
C35 Co1 C3 C7 -25.7(7) .
C1 Co1 C3 C4 49.5(4) .
C2 Co1 C3 C4 99.0(5) .
C37 Co1 C3 C4 -74.5(7) .
C36 Co1 C3 C4 -117.6(6) .
C33 Co1 C3 C4 -32(2) .
C34 Co1 C3 C4 161.4(5) .
C35 Co1 C3 C4 -160.4(4) .
C1 Co1 C3 C2 -49.5(3) .
C4 Co1 C3 C2 -99.0(5) .
C37 Co1 C3 C2 -173.5(7) .
C36 Co1 C3 C2 143.4(6) .
C33 Co1 C3 C2 -131(2) .
C34 Co1 C3 C2 62.4(7) .
C35 Co1 C3 C2 100.6(5) .
C5 C1 C4 C21 7.7(12) .
C2 C1 C4 C21 173.5(7) .
Co1 C1 C4 C21 -119.2(7) .
C5 C1 C4 C3 -167.1(7) .
C2 C1 C4 C3 -1.2(5) .
Co1 C1 C4 C3 66.1(3) .
C5 C1 C4 Co1 126.9(8) .
C2 C1 C4 Co1 -67.3(3) .
C7 C3 C4 C21 -4.0(14) .
C2 C3 C4 C21 -173.1(8) .
Co1 C3 C4 C21 119.5(8) .
C7 C3 C4 C1 170.3(8) .
C2 C3 C4 C1 1.2(5) .
Co1 C3 C4 C1 -66.2(3) .
C7 C3 C4 Co1 -123.6(8) .
C2 C3 C4 Co1 67.4(3) .
C1 Co1 C4 C21 127.9(8) .
C3 Co1 C4 C21 -133.1(7) .
C2 Co1 C4 C21 177.1(7) .
C37 Co1 C4 C21 -2.2(9) .
C36 Co1 C4 C21 -45.4(8) .
C33 Co1 C4 C21 40.1(9) .
C34 Co1 C4 C21 79.0(12) .
C35 Co1 C4 C21 -81.8(10) .
C3 Co1 C4 C1 99.0(5) .
C2 Co1 C4 C1 49.2(4) .
C37 Co1 C4 C1 -130.1(7) .
C36 Co1 C4 C1 -173.3(6) .
C33 Co1 C4 C1 -87.8(7) .
C34 Co1 C4 C1 -48.9(11) .
C35 Co1 C4 C1 150.3(8) .
C1 Co1 C4 C3 -99.0(5) .
C2 Co1 C4 C3 -49.7(4) .
C37 Co1 C4 C3 130.9(7) .
C36 Co1 C4 C3 87.7(6) .
C33 Co1 C4 C3 173.2(6) .
C34 Co1 C4 C3 -147.8(9) .
C35 Co1 C4 C3 51.3(9) .
C4 C1 C5 C6 133(13) .
C2 C1 C5 C6 -28(14) .
Co1 C1 C5 C6 -127(13) .
C4 C3 C7 C8 -152(8) .
C2 C3 C7 C8 14(8) .
Co1 C3 C7 C8 108(8) .
C1 C2 C9 C10 101(25) .
C3 C2 C9 C10 -62(26) .
Co1 C2 C9 C10 -159(25) .
C2 C9 C10 C11 168(100) .
C9 C10 C11 C12 71(34) .
C9 C10 C11 C16 -105(34) .
C16 C11 C12 C13 -1.4(10) .
C10 C11 C12 C13 -177.3(6) .
C11 C12 C13 C14 1.2(11) .
C12 C13 C14 C15 -0.4(11) .
C12 C13 C14 C17 177.4(7) .
C13 C14 C15 C16 -0.1(11) .
C17 C14 C15 C16 -177.9(7) .
C14 C15 C16 C11 -0.2(11) .
C12 C11 C16 C15 1.0(9) .
C10 C11 C16 C15 176.8(6) .
C13 C14 C17 C19 -68.0(10) .
C15 C14 C17 C19 109.7(9) .
C13 C14 C17 C18 170.5(10) .
C15 C14 C17 C18 -11.8(13) .
C13 C14 C17 C20 51.3(12) .
C15 C14 C17 C20 -131.0(10) .
C1 C4 C21 C22 -1(15) .
C3 C4 C21 C22 171(100) .
Co1 C4 C21 C22 -94(15) .
C4 C21 C22 C23 40(95) .
C21 C22 C23 C24 171(100) .
C21 C22 C23 C28 -9(86) .
C28 C23 C24 C25 1.8(12) .
C22 C23 C24 C25 -177.9(7) .
C23 C24 C25 C26 -0.8(14) .
C24 C25 C26 C27 0.1(12) .
C24 C25 C26 C29 179.8(8) .
C25 C26 C27 C28 -0.5(12) .
C29 C26 C27 C28 179.7(7) .
C26 C27 C28 C23 1.7(12) .
C24 C23 C28 C27 -2.2(11) .
C22 C23 C28 C27 177.6(7) .
C27 C26 C29 C32 144.7(13) .
C25 C26 C29 C32 -35.0(16) .
C27 C26 C29 C31 21.5(13) .
C25 C26 C29 C31 -158.2(10) .
C27 C26 C29 C30 -96.2(11) .
C25 C26 C29 C30 84.1(11) .
C1 Co1 C33 C37 -126.8(8) .
C3 Co1 C33 C37 -50(2) .
C4 Co1 C33 C37 -77.6(8) .
C2 Co1 C33 C37 -171.7(7) .
C36 Co1 C33 C37 39.9(7) .
C34 Co1 C33 C37 119.4(10) .
C35 Co1 C33 C37 82.3(7) .
C1 Co1 C33 C34 113.8(5) .
C3 Co1 C33 C34 -169.4(18) .
C4 Co1 C33 C34 163.0(5) .
C2 Co1 C33 C34 68.9(7) .
C37 Co1 C33 C34 -119.4(10) .
C36 Co1 C33 C34 -79.5(6) .
C35 Co1 C33 C34 -37.1(5) .
C37 C33 C34 C35 2.1(10) .
Co1 C33 C34 C35 61.1(5) .
C37 C33 C34 Co1 -59.0(7) .
C1 Co1 C34 C35 152.6(5) .
C3 Co1 C34 C35 58.4(8) .
C4 Co1 C34 C35 -168.8(8) .
C2 Co1 C34 C35 102.1(5) .
C37 Co1 C34 C35 -80.6(7) .
C36 Co1 C34 C35 -36.4(6) .
C33 Co1 C34 C35 -117.9(8) .
C1 Co1 C34 C33 -89.4(7) .
C3 Co1 C34 C33 176.3(7) .
C4 Co1 C34 C33 -50.9(12) .
C2 Co1 C34 C33 -139.9(7) .
C37 Co1 C34 C33 37.4(7) .
C36 Co1 C34 C33 81.5(7) .
C35 Co1 C34 C33 117.9(8) .
C33 C34 C35 C36 -1.5(9) .
Co1 C34 C35 C36 58.6(6) .
C33 C34 C35 Co1 -60.1(5) .
C1 Co1 C35 C36 -179.2(7) .
C3 Co1 C35 C36 89.7(7) .
C4 Co1 C35 C36 50.8(11) .
C2 Co1 C35 C36 140.4(6) .
C37 Co1 C35 C36 -37.7(7) .
C33 Co1 C35 C36 -81.6(7) .
C34 Co1 C35 C36 -120.1(8) .
C1 Co1 C35 C34 -59.1(9) .
C3 Co1 C35 C34 -150.2(5) .
C4 Co1 C35 C34 170.9(7) .
C2 Co1 C35 C34 -99.5(5) .
C37 Co1 C35 C34 82.5(7) .
C36 Co1 C35 C34 120.1(8) .
C33 Co1 C35 C34 38.5(6) .
C34 C35 C36 C37 0.4(10) .
Co1 C35 C36 C37 60.0(7) .
C34 C35 C36 Co1 -59.6(5) .
C1 Co1 C36 C35 178.3(15) .
C3 Co1 C36 C35 -110.7(6) .
C4 Co1 C36 C35 -159.4(5) .
C2 Co1 C36 C35 -67.8(8) .
C37 Co1 C36 C35 119.9(10) .
C33 Co1 C36 C35 80.3(6) .
C34 Co1 C36 C35 36.3(5) .
C1 Co1 C36 C37 58(2) .
C3 Co1 C36 C37 129.3(8) .
C4 Co1 C36 C37 80.7(8) .
C2 Co1 C36 C37 172.3(7) .
C33 Co1 C36 C37 -39.6(7) .
C34 Co1 C36 C37 -83.6(7) .
C35 Co1 C36 C37 -119.9(10) .
C34 C33 C37 C36 -1.8(11) .
Co1 C33 C37 C36 -61.8(7) .
C34 C33 C37 Co1 59.9(6) .
C35 C36 C37 C33 0.9(11) .
Co1 C36 C37 C33 62.5(7) .
C35 C36 C37 Co1 -61.6(6) .
C1 Co1 C37 C33 78.9(8) .
C3 Co1 C37 C33 169.4(5) .
C4 Co1 C37 C33 124.1(7) .
C2 Co1 C37 C33 118(5) .
C36 Co1 C37 C33 -115.2(10) .
C34 Co1 C37 C33 -37.3(6) .
C35 Co1 C37 C33 -79.2(7) .
C1 Co1 C37 C36 -165.9(6) .
C3 Co1 C37 C36 -75.4(8) .
C4 Co1 C37 C36 -120.8(7) .
C2 Co1 C37 C36 -127(5) .
C33 Co1 C37 C36 115.2(10) .
C34 Co1 C37 C36 77.9(7) .
C35 Co1 C37 C36 36.0(6) .
C42 Co2 C41 C45 132.1(7) .
C43 Co2 C41 C45 -178.4(7) .
C44 Co2 C41 C45 -129.4(7) .
C77 Co2 C41 C45 48.5(7) .
C75 Co2 C41 C45 -37.3(7) .
C74 Co2 C41 C45 -77.7(10) .
C78 Co2 C41 C45 88.8(9) .
C76 Co2 C41 C45 5.7(7) .
C42 Co2 C41 C44 -98.5(5) .
C43 Co2 C41 C44 -49.0(4) .
C77 Co2 C41 C44 177.9(4) .
C75 Co2 C41 C44 92.2(4) .
C74 Co2 C41 C44 51.7(9) .
C78 Co2 C41 C44 -141.8(7) .
C76 Co2 C41 C44 135.1(4) .
C43 Co2 C41 C42 49.5(4) .
C44 Co2 C41 C42 98.5(5) .
C77 Co2 C41 C42 -83.6(4) .
C75 Co2 C41 C42 -169.4(4) .
C74 Co2 C41 C42 150.1(7) .
C78 Co2 C41 C42 -43.3(9) .
C76 Co2 C41 C42 -126.4(4) .
C45 C41 C42 C49 -7.3(12) .
C44 C41 C42 C49 -177.9(7) .
Co2 C41 C42 C49 115.4(7) .
C45 C41 C42 C43 170.5(7) .
C44 C41 C42 C43 -0.1(5) .
Co2 C41 C42 C43 -66.8(3) .
C45 C41 C42 Co2 -122.7(7) .
C44 C41 C42 Co2 66.7(3) .
C43 Co2 C42 C49 131.1(7) .
C44 Co2 C42 C49 -179.7(7) .
C41 Co2 C42 C49 -130.1(7) .
C77 Co2 C42 C49 -9.7(6) .
C75 Co2 C42 C49 -89.2(13) .
C74 Co2 C42 C49 71.9(9) .
C78 Co2 C42 C49 34.4(7) .
C76 Co2 C42 C49 -51.6(7) .
C44 Co2 C42 C43 49.2(4) .
C41 Co2 C42 C43 98.8(5) .
C77 Co2 C42 C43 -140.8(4) .
C75 Co2 C42 C43 139.7(12) .
C74 Co2 C42 C43 -59.3(7) .
C78 Co2 C42 C43 -96.7(4) .
C76 Co2 C42 C43 177.3(4) .
C43 Co2 C42 C41 -98.8(5) .
C44 Co2 C42 C41 -49.6(3) .
C77 Co2 C42 C41 120.4(4) .
C75 Co2 C42 C41 40.9(14) .
C74 Co2 C42 C41 -158.0(6) .
C78 Co2 C42 C41 164.5(4) .
C76 Co2 C42 C41 78.5(5) .
C49 C42 C43 C47 6.9(13) .
C41 C42 C43 C47 -170.8(8) .
Co2 C42 C43 C47 122.2(8) .
C49 C42 C43 C44 177.9(7) .
C41 C42 C43 C44 0.1(5) .
Co2 C42 C43 C44 -66.8(3) .
C49 C42 C43 Co2 -115.3(8) .
C41 C42 C43 Co2 66.9(3) .
C42 Co2 C43 C47 -130.9(8) .
C44 Co2 C43 C47 129.7(8) .
C41 Co2 C43 C47 179.0(8) .
C77 Co2 C43 C47 -66.1(8) .
C75 Co2 C43 C47 64.4(9) .
C74 Co2 C43 C47 22.0(8) .
C78 Co2 C43 C47 -22.9(8) .
C76 Co2 C43 C47 -148(2) .
C42 Co2 C43 C44 99.4(5) .
C41 Co2 C43 C44 49.3(3) .
C77 Co2 C43 C44 164.1(4) .
C75 Co2 C43 C44 -65.3(6) .
C74 Co2 C43 C44 -107.7(4) .
C78 Co2 C43 C44 -152.6(4) .
C76 Co2 C43 C44 82(2) .
C44 Co2 C43 C42 -99.4(5) .
C41 Co2 C43 C42 -50.2(4) .
C77 Co2 C43 C42 64.7(6) .
C75 Co2 C43 C42 -164.7(5) .
C74 Co2 C43 C42 152.9(4) .
C78 Co2 C43 C42 107.9(4) .
C76 Co2 C43 C42 -17(3) .
C47 C43 C44 C61 -6.1(13) .
C42 C43 C44 C61 -177.3(7) .
Co2 C43 C44 C61 116.4(7) .
C47 C43 C44 C41 171.0(7) .
C42 C43 C44 C41 -0.1(5) .
Co2 C43 C44 C41 -66.5(3) .
C47 C43 C44 Co2 -122.5(8) .
C42 C43 C44 Co2 66.3(3) .
C45 C41 C44 C61 6.2(12) .
C42 C41 C44 C61 177.2(7) .
Co2 C41 C44 C61 -116.7(7) .
C45 C41 C44 C43 -170.9(7) .
C42 C41 C44 C43 0.1(5) .
Co2 C41 C44 C43 66.2(3) .
C45 C41 C44 Co2 122.9(7) .
C42 C41 C44 Co2 -66.0(3) .
C42 Co2 C44 C61 -179.2(7) .
C43 Co2 C44 C61 -129.7(7) .
C41 Co2 C44 C61 130.5(7) .
C77 Co2 C44 C61 121.4(14) .
C75 Co2 C44 C61 15.6(7) .
C74 Co2 C44 C61 -30.6(7) .
C78 Co2 C44 C61 -74.0(8) .
C76 Co2 C44 C61 60.3(7) .
C42 Co2 C44 C43 -49.5(4) .
C41 Co2 C44 C43 -99.8(5) .
C77 Co2 C44 C43 -108.9(15) .
C75 Co2 C44 C43 145.3(4) .
C74 Co2 C44 C43 99.1(4) .
C78 Co2 C44 C43 55.7(7) .
C76 Co2 C44 C43 -170.0(4) .
C42 Co2 C44 C41 50.3(3) .
C43 Co2 C44 C41 99.8(5) .
C77 Co2 C44 C41 -9.1(17) .
C75 Co2 C44 C41 -114.9(4) .
C74 Co2 C44 C41 -161.1(3) .
C78 Co2 C44 C41 155.5(5) .
C76 Co2 C44 C41 -70.2(5) .
C44 C41 C45 C46 132(27) .
C42 C41 C45 C46 -35(27) .
Co2 C41 C45 C46 -132(27) .
C44 C43 C47 C48 -54(13) .
C42 C43 C47 C48 114(13) .
Co2 C43 C47 C48 -150(13) .
C43 C42 C49 C50 120(20) .
C41 C42 C49 C50 -63(20) .
Co2 C42 C49 C50 28(20) .
C42 C49 C50 C51 -166(14) .
C49 C50 C51 C56 48(15) .
C49 C50 C51 C52 -130(15) .
C56 C51 C52 C53 -1.9(12) .
C50 C51 C52 C53 175.5(7) .
C51 C52 C53 C54 1.1(13) .
C52 C53 C54 C55 1.1(12) .
C52 C53 C54 C57 -178.2(7) .
C53 C54 C55 C56 -2.4(13) .
C57 C54 C55 C56 176.9(8) .
C52 C51 C56 C55 0.6(13) .
C50 C51 C56 C55 -176.8(8) .
C54 C55 C56 C51 1.6(15) .
C55 C54 C57 C60 -131.5(10) .
C53 C54 C57 C60 47.7(11) .
C55 C54 C57 C58 -7.0(13) .
C53 C54 C57 C58 172.3(9) .
C55 C54 C57 C59 108.6(10) .
C53 C54 C57 C59 -72.2(10) .
C43 C44 C61 C62 -73(29) .
C41 C44 C61 C62 111(29) .
Co2 C44 C61 C62 18(29) .
C44 C61 C62 C63A 3(46) .
C61 C62 C63A C64A 47(21) .
C61 C62 C63A C68A -158(21) .
C68A C63A C64A C65A 26.1(17) .
C62 C63A C64A C65A -178.8(8) .
C63A C64A C65A C66A 0.8(16) .
C64A C65A C66A C67A -27.7(18) .
C64A C65A C66A C69A 177.2(11) .
C65A C66A C67A C68A 32(3) .
C69A C66A C67A C68A -173.4(17) .
C64A C63A C68A C67A -20(3) .
C62 C63A C68A C67A -177.0(17) .
C66A C67A C68A C63A -9(3) .
C65A C66A C69A C72A -16(3) .
C67A C66A C69A C72A -167(2) .
C65A C66A C69A C70A 107.5(19) .
C67A C66A C69A C70A -44(2) .
C65A C66A C69A C71A -142(2) .
C67A C66A C69A C71A 67(2) .
C42 Co2 C74 C78 -54.9(8) .
C43 Co2 C74 C78 -97.2(5) .
C44 Co2 C74 C78 -147.5(4) .
C41 Co2 C74 C78 173.0(7) .
C77 Co2 C74 C78 38.0(4) .
C75 Co2 C74 C78 118.5(6) .
C76 Co2 C74 C78 81.5(4) .
C42 Co2 C74 C75 -173.4(6) .
C43 Co2 C74 C75 144.3(4) .
C44 Co2 C74 C75 94.0(5) .
C41 Co2 C74 C75 54.5(9) .
C77 Co2 C74 C75 -80.5(4) .
C78 Co2 C74 C75 -118.5(6) .
C76 Co2 C74 C75 -37.0(4) .
C78 C74 C75 C76 -0.3(7) .
Co2 C74 C75 C76 59.9(5) .
C78 C74 C75 Co2 -60.2(4) .
C42 Co2 C75 C76 46.4(14) .
C43 Co2 C75 C76 174.2(5) .
C44 Co2 C75 C76 130.3(4) .
C41 Co2 C75 C76 80.4(5) .
C77 Co2 C75 C76 -38.4(4) .
C74 Co2 C75 C76 -120.1(6) .
C78 Co2 C75 C76 -82.5(4) .
C42 Co2 C75 C74 166.5(11) .
C43 Co2 C75 C74 -65.8(6) .
C44 Co2 C75 C74 -109.6(4) .
C41 Co2 C75 C74 -159.5(4) .
C77 Co2 C75 C74 81.7(4) .
C78 Co2 C75 C74 37.6(4) .
C76 Co2 C75 C74 120.1(6) .
C74 C75 C76 C77 -0.1(7) .
Co2 C75 C76 C77 59.5(4) .
C74 C75 C76 Co2 -59.6(4) .
C42 Co2 C76 C77 74.8(5) .
C43 Co2 C76 C77 90(2) .
C44 Co2 C76 C77 165.2(4) .
C41 Co2 C76 C77 121.5(4) .
C75 Co2 C76 C77 -117.6(6) .
C74 Co2 C76 C77 -80.4(4) .
C78 Co2 C76 C77 -37.5(4) .
C42 Co2 C76 C75 -167.5(4) .
C43 Co2 C76 C75 -152(2) .
C44 Co2 C76 C75 -77.1(5) .
C41 Co2 C76 C75 -120.9(4) .
C77 Co2 C76 C75 117.6(6) .
C74 Co2 C76 C75 37.2(4) .
C78 Co2 C76 C75 80.2(4) .
C75 C76 C77 C78 0.4(7) .
Co2 C76 C77 C78 60.0(4) .
C75 C76 C77 Co2 -59.6(4) .
C42 Co2 C77 C76 -127.4(4) .
C43 Co2 C77 C76 -169.2(5) .
C44 Co2 C77 C76 -72.1(16) .
C41 Co2 C77 C76 -79.8(5) .
C75 Co2 C77 C76 38.4(4) .
C74 Co2 C77 C76 82.4(4) .
C78 Co2 C77 C76 119.7(6) .
C42 Co2 C77 C78 112.9(4) .
C43 Co2 C77 C78 71.1(6) .
C44 Co2 C77 C78 168.2(14) .
C41 Co2 C77 C78 160.5(4) .
C75 Co2 C77 C78 -81.3(4) .
C74 Co2 C77 C78 -37.3(4) .
C76 Co2 C77 C78 -119.7(6) .
C75 C74 C78 C77 0.6(7) .
Co2 C74 C78 C77 -59.1(4) .
C75 C74 C78 Co2 59.7(4) .
C76 C77 C78 C74 -0.7(7) .
Co2 C77 C78 C74 59.6(5) .
C76 C77 C78 Co2 -60.2(4) .
C42 Co2 C78 C74 153.7(4) .
C43 Co2 C78 C74 104.3(4) .
C44 Co2 C78 C74 65.4(7) .
C41 Co2 C78 C74 -172.7(7) .
C77 Co2 C78 C74 -119.0(6) .
C75 Co2 C78 C74 -38.2(4) .
C76 Co2 C78 C74 -81.8(4) .
C42 Co2 C78 C77 -87.3(5) .
C43 Co2 C78 C77 -136.7(4) .
C44 Co2 C78 C77 -175.6(5) .
C41 Co2 C78 C77 -53.7(9) .
C75 Co2 C78 C77 80.8(4) .
C74 Co2 C78 C77 119.0(6) .
C76 Co2 C78 C77 37.2(4) .
Cl2 C1S Cl1 C1S 0.000(6) 2
Cl1 C1S Cl2 C1S 0.000(6) 2
