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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1028573'
_audit_update_record             
;
2014-10-10 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 As4 Co2'
_chemical_formula_sum            'C34 H58 As4 Co2'
_chemical_formula_weight         884.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
As As -0.9300 1.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3650 3.6140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.43860(10)
_cell_length_b                   13.76760(10)
_cell_length_c                   16.02760(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.2700(10)
_cell_angle_gamma                90
_cell_volume                     1832.24(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14595
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.5503
_cell_measurement_theta_min      2.7917
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    11.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a saturated hexane solution at -25 degree celsius.'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19971
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.683
_diffrn_reflns_theta_min         4.263
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000  300.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00  -33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000  150.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000  180.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137   45.0000  120.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000  300.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega  -37.00   16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000  330.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega -115.00  -61.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  109.0000  274.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega -118.00  -65.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   45.0000  150.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega -178.00  -87.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000  150.0000    0.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega -111.00  -57.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  100.0000  181.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega -124.00  -65.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000   60.0000    0.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 12 omega -124.00  -22.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  129.0000   44.0000    0.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega -118.00  -64.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   45.0000    0.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega -117.00  -63.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  115.0000   42.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   69.00  127.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  180.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega    4.00   64.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000    0.0000  150.0000    0.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
 17 omega   66.00  119.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   30.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   66.00  119.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000    0.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   66.00  119.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  270.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   68.00  121.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  300.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   68.00  121.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000   60.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   66.00  119.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  120.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   69.00  127.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000   60.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega  115.00  168.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   60.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 25 omega   69.00  127.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  270.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 26 omega   68.00  121.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  180.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 27 omega  114.00  172.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000   90.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 28 omega -178.00   -1.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000  300.0000    0.0000    0.0000 177

#__ type_ start__ end____ width___ exp.time_
 29 omega -178.00  -35.00   1.0000    7.2000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000  120.0000    0.0000    0.0000 143
;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      0.1416408943
_diffrn_orient_matrix_UB_12      0.0486180910
_diffrn_orient_matrix_UB_13      -0.0326116319
_diffrn_orient_matrix_UB_21      0.0477434121
_diffrn_orient_matrix_UB_22      -0.0988439663
_diffrn_orient_matrix_UB_23      -0.0331241115
_diffrn_orient_matrix_UB_31      -0.1097538450
_diffrn_orient_matrix_UB_32      0.0197128366
_diffrn_orient_matrix_UB_33      -0.0858978425
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3018
_reflns_number_total             3181
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
;
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.019) H5(0.019) H7A(0.049) H7B(0.049) H7C(0.049) H8A(0.047)
 H8B(0.047) H8C(0.047) H9A(0.04) H9B(0.04) H9C(0.04) H11A(0.031) H11B(0.031)
 H11C(0.031) H12A(0.035) H12B(0.035) H12C(0.035) H13A(0.031) H13B(0.031)
 H13C(0.031) H15A(0.038) H15B(0.038) H15C(0.038) H16A(0.042) H16B(0.042)
 H16C(0.042) H17A(0.043) H17B(0.043) H17C(0.043)
 Fixed X: H2(0.8755) H5(0.433999) H7A(0.766399) H7B(0.8762) H7C(0.9249)
 H8A(0.930499) H8B(0.8846) H8C(0.778) H9A(0.527) H9B(0.638) H9C(0.5308)
 H11A(0.8598) H11B(0.9649) H11C(0.981999) H12A(0.9192) H12B(0.7667)
 H12C(0.916399) H13A(0.622901) H13B(0.5863) H13C(0.741301) H15A(0.2432)
 H15B(0.223701) H15C(0.385) H16A(0.5021) H16B(0.3307) H16C(0.4773)
 H17A(0.277599) H17B(0.146) H17C(0.2087)
 Fixed Y: H2(0.1366) H5(0.154901) H7A(0.1749) H7B(0.084499) H7C(0.149301)
 H8A(0.0005) H8B(-0.063701) H8C(-0.0705) H9A(-0.027101) H9B(-0.026501)
 H9C(0.0665) H11A(0.169901) H11B(0.2662) H11C(0.2042) H12A(0.4091) H12B(0.4135)
 H12C(0.3451) H13A(0.275999) H13B(0.3708) H13C(0.3676) H15A(0.228901)
 H15B(0.3445) H15C(0.2946) H16A(0.426) H16B(0.446699) H16C(0.4084) H17A(0.2877)
 H17B(0.3169) H17C(0.2072)
 Fixed Z: H2(0.939899) H5(0.7908) H7A(0.7026) H7B(0.686399) H7C(0.7699)
 H8A(0.8606) H8B(0.776599) H8C(0.8495) H9A(0.7434) H9B(0.6722) H9C(0.6845)
 H11A(1.108101) H11B(1.1305) H11C(1.0481) H12A(1.0342) H12B(0.9589)
 H12C(0.9506) H13A(1.121101) H13B(1.063101) H13C(1.1369) H15A(0.986099)
 H15B(0.9877) H15C(1.036699) H16A(0.9437) H16B(0.8855) H16C(0.8435)
 H17A(0.777699) H17B(0.8338) H17C(0.8338)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.70686(4) -0.02961(2) 1.04635(2) 0.02331(13) Uani 1 1 d . . . . .
As2 As 0.53313(4) 0.07415(2) 1.09473(2) 0.02383(13) Uani 1 1 d . . . . .
Co1 Co 0.56359(5) 0.08886(3) 0.94789(2) 0.01322(14) Uani 1 1 d . . . . .
C1 C 0.6731(3) 0.11914(19) 0.84288(16) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.7683(3) 0.15578(18) 0.91832(15) 0.0156(5) Uani 1 1 d . . . . .
C3 C 0.6792(3) 0.22562(18) 0.95764(15) 0.0148(5) Uani 1 1 d . . . . .
C4 C 0.5203(3) 0.23176(18) 0.90485(15) 0.0155(5) Uani 1 1 d . . . . .
C5 C 0.5221(3) 0.16576(18) 0.83556(15) 0.0152(5) Uani 1 1 d . . . . .
C6 C 0.7345(4) 0.0548(2) 0.77777(17) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.8341(4) 0.1219(2) 0.7297(2) 0.0325(7) Uani 1 1 d . . . . .
C8 C 0.8414(4) -0.0272(2) 0.81987(19) 0.0314(7) Uani 1 1 d . . . . .
C9 C 0.5949(4) 0.0132(2) 0.71368(17) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.7719(3) 0.28688(18) 1.03105(15) 0.0172(5) Uani 1 1 d . . . . .
C11 C 0.9068(3) 0.2262(2) 1.08428(16) 0.0205(5) Uani 1 1 d . . . . .
C12 C 0.8507(4) 0.3714(2) 0.98989(17) 0.0229(6) Uani 1 1 d . . . . .
C13 C 0.6716(3) 0.32930(19) 1.09377(16) 0.0203(5) Uani 1 1 d . . . . .
C14 C 0.3751(3) 0.29915(19) 0.90625(16) 0.0194(6) Uani 1 1 d . . . . .
C15 C 0.3000(3) 0.2909(2) 0.98644(18) 0.0244(6) Uani 1 1 d . . . . .
C16 C 0.4260(4) 0.4048(2) 0.8935(2) 0.0274(6) Uani 1 1 d . . . . .
C17 C 0.2396(4) 0.2756(2) 0.83100(19) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.8755 0.1366 0.9399 0.019 Uiso 1 1 d . . . . .
H5 H 0.4340 0.1549 0.7908 0.019 Uiso 1 1 d . . . . .
H7A H 0.7664 0.1749 0.7026 0.049 Uiso 1 1 d . . . . .
H7B H 0.8762 0.0845 0.6864 0.049 Uiso 1 1 d . . . . .
H7C H 0.9249 0.1493 0.7699 0.049 Uiso 1 1 d . . . . .
H8A H 0.9305 0.0005 0.8606 0.047 Uiso 1 1 d . . . . .
H8B H 0.8846 -0.0637 0.7766 0.047 Uiso 1 1 d . . . . .
H8C H 0.7780 -0.0705 0.8495 0.047 Uiso 1 1 d . . . . .
H9A H 0.5270 -0.0271 0.7434 0.040 Uiso 1 1 d . . . . .
H9B H 0.6380 -0.0265 0.6722 0.040 Uiso 1 1 d . . . . .
H9C H 0.5308 0.0665 0.6845 0.040 Uiso 1 1 d . . . . .
H11A H 0.8598 0.1699 1.1081 0.031 Uiso 1 1 d . . . . .
H11B H 0.9649 0.2662 1.1305 0.031 Uiso 1 1 d . . . . .
H11C H 0.9820 0.2042 1.0481 0.031 Uiso 1 1 d . . . . .
H12A H 0.9192 0.4091 1.0342 0.035 Uiso 1 1 d . . . . .
H12B H 0.7667 0.4135 0.9589 0.035 Uiso 1 1 d . . . . .
H12C H 0.9164 0.3451 0.9506 0.035 Uiso 1 1 d . . . . .
H13A H 0.6229 0.2760 1.1211 0.031 Uiso 1 1 d . . . . .
H13B H 0.5863 0.3708 1.0631 0.031 Uiso 1 1 d . . . . .
H13C H 0.7413 0.3676 1.1369 0.031 Uiso 1 1 d . . . . .
H15A H 0.2432 0.2289 0.9861 0.038 Uiso 1 1 d . . . . .
H15B H 0.2237 0.3445 0.9877 0.038 Uiso 1 1 d . . . . .
H15C H 0.3850 0.2946 1.0367 0.038 Uiso 1 1 d . . . . .
H16A H 0.5021 0.4260 0.9437 0.042 Uiso 1 1 d . . . . .
H16B H 0.3307 0.4467 0.8855 0.042 Uiso 1 1 d . . . . .
H16C H 0.4773 0.4084 0.8435 0.042 Uiso 1 1 d . . . . .
H17A H 0.2776 0.2877 0.7777 0.043 Uiso 1 1 d . . . . .
H17B H 0.1460 0.3169 0.8338 0.043 Uiso 1 1 d . . . . .
H17C H 0.2087 0.2072 0.8338 0.043 Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.2795(5) . ?
As1 As2 2.8209(4) 3_657 ?
As1 Co1 2.4408(5) 3_657 ?
As1 Co1 2.4355(5) . ?
As2 As1 2.8210(4) 3_657 ?
As2 Co1 2.4211(5) . ?
As2 Co1 2.4435(5) 3_657 ?
Co1 As1 2.4408(5) 3_657 ?
Co1 As2 2.4435(5) 3_657 ?
Co1 C1 2.101(2) . ?
Co1 C2 2.086(3) . ?
Co1 C3 2.114(3) . ?
Co1 C4 2.095(3) . ?
Co1 C5 2.064(2) . ?
C1 C2 1.420(4) . ?
C1 C5 1.413(4) . ?
C1 C6 1.528(4) . ?
C2 C3 1.434(4) . ?
C3 C4 1.455(4) . ?
C3 C10 1.543(3) . ?
C4 C5 1.437(3) . ?
C4 C14 1.540(4) . ?
C6 C7 1.545(4) . ?
C6 C8 1.525(4) . ?
C6 C9 1.529(4) . ?
C10 C11 1.541(4) . ?
C10 C12 1.545(4) . ?
C10 C13 1.540(4) . ?
C14 C15 1.535(4) . ?
C14 C16 1.540(4) . ?
C14 C17 1.541(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
_geom_angle_publ_flag
As2 As1 As2 89.747(13) . 3_657 ?
As2 As1 Co1 61.687(14) . . ?
As2 As1 Co1 62.240(14) . 3_657 ?
Co1 As1 As2 54.810(12) . 3_657 ?
Co1 As1 As2 54.207(12) 3_657 3_657 ?
Co1 As1 Co1 83.616(17) . 3_657 ?
As1 As2 As1 90.253(13) . 3_657 ?
As1 As2 Co1 62.327(14) . . ?
As1 As2 Co1 62.119(14) . 3_657 ?
Co1 As2 As1 54.861(13) . 3_657 ?
Co1 As2 As1 54.544(12) 3_657 3_657 ?
Co1 As2 Co1 83.861(17) . 3_657 ?
As1 Co1 As1 96.384(17) . 3_657 ?
As1 Co1 As2 70.645(15) . 3_657 ?
As1 Co1 As2 55.642(14) 3_657 3_657 ?
As2 Co1 As1 55.987(14) . . ?
As2 Co1 As1 70.931(15) . 3_657 ?
As2 Co1 As2 96.137(17) . 3_657 ?
C1 Co1 As1 130.11(7) . 3_657 ?
C1 Co1 As1 114.42(7) . . ?
C1 Co1 As2 158.95(8) . . ?
C1 Co1 As2 97.53(7) . 3_657 ?
C1 Co1 C3 67.63(10) . . ?
C2 Co1 As1 166.95(7) . 3_657 ?
C2 Co1 As1 96.17(7) . . ?
C2 Co1 As2 126.24(7) . 3_657 ?
C2 Co1 As2 119.58(7) . . ?
C2 Co1 C1 39.64(10) . . ?
C2 Co1 C3 39.93(10) . . ?
C2 Co1 C4 67.26(10) . . ?
C3 Co1 As1 112.30(7) . . ?
C3 Co1 As1 135.83(7) . 3_657 ?
C3 Co1 As2 97.48(7) . . ?
C3 Co1 As2 164.95(7) . 3_657 ?
C4 Co1 As1 102.52(7) . 3_657 ?
C4 Co1 As1 151.57(7) . . ?
C4 Co1 As2 137.76(7) . 3_657 ?
C4 Co1 As2 110.85(7) . . ?
C4 Co1 C1 68.03(10) . . ?
C4 Co1 C3 40.45(10) . . ?
C5 Co1 As1 100.96(7) . 3_657 ?
C5 Co1 As1 153.65(7) . . ?
C5 Co1 As2 103.36(7) . 3_657 ?
C5 Co1 As2 149.31(7) . . ?
C5 Co1 C1 39.64(10) . . ?
C5 Co1 C2 66.03(10) . . ?
C5 Co1 C3 67.15(10) . . ?
C5 Co1 C4 40.42(10) . . ?
C2 C1 Co1 69.59(14) . . ?
C2 C1 C6 125.3(2) . . ?
C5 C1 Co1 68.76(14) . . ?
C5 C1 C2 105.9(2) . . ?
C5 C1 C6 128.1(2) . . ?
C6 C1 Co1 133.09(19) . . ?
C1 C2 Co1 70.77(15) . . ?
C1 C2 C3 110.5(2) . . ?
C3 C2 Co1 71.08(14) . . ?
C2 C3 Co1 68.99(14) . . ?
C2 C3 C4 106.5(2) . . ?
C2 C3 C10 117.9(2) . . ?
C4 C3 Co1 69.11(14) . . ?
C4 C3 C10 134.5(2) . . ?
C10 C3 Co1 135.08(17) . . ?
C3 C4 Co1 70.45(14) . . ?
C3 C4 C14 132.8(2) . . ?
C5 C4 Co1 68.62(14) . . ?
C5 C4 C3 106.1(2) . . ?
C5 C4 C14 120.7(2) . . ?
C14 C4 Co1 130.81(18) . . ?
C1 C5 Co1 71.60(14) . . ?
C1 C5 C4 110.9(2) . . ?
C4 C5 Co1 70.96(14) . . ?
C1 C6 C7 106.0(2) . . ?
C1 C6 C9 111.2(2) . . ?
C8 C6 C1 111.9(2) . . ?
C8 C6 C7 109.4(3) . . ?
C8 C6 C9 110.1(2) . . ?
C9 C6 C7 108.1(2) . . ?
C3 C10 C12 106.5(2) . . ?
C11 C10 C3 110.5(2) . . ?
C11 C10 C12 108.2(2) . . ?
C13 C10 C3 116.2(2) . . ?
C13 C10 C11 106.4(2) . . ?
C13 C10 C12 108.8(2) . . ?
C4 C14 C16 109.0(2) . . ?
C4 C14 C17 110.0(2) . . ?
C15 C14 C4 114.6(2) . . ?
C15 C14 C16 110.3(2) . . ?
C15 C14 C17 106.3(2) . . ?
C16 C14 C17 106.3(2) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cg101
_database_code_depnum_ccdc_archive 'CCDC 1028574'
_audit_update_record             
;
2014-10-10 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 As4 Co2, C H2 Cl2'
_chemical_formula_sum            'C35 H60 As4 Cl2 Co2'
_chemical_formula_weight         969.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
As As 0.0500 2.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8930(10)
_cell_length_b                   19.9249(11)
_cell_length_c                   11.6299(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.903(5)
_cell_angle_gamma                90
_cell_volume                     3945.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.5380
_cell_measurement_theta_min      2.6777
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    4.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a saturated DCM solution at -25 degree celsius.'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.651
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -56.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0628    0.0000  -30.0000 124

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0628  -77.0000   30.0000 110
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0410788838
_diffrn_orient_matrix_UB_12      0.0017256743
_diffrn_orient_matrix_UB_13      0.0287187139
_diffrn_orient_matrix_UB_21      -0.0050290598
_diffrn_orient_matrix_UB_22      -0.0146162905
_diffrn_orient_matrix_UB_23      0.0527697952
_diffrn_orient_matrix_UB_31      0.0044534166
_diffrn_orient_matrix_UB_32      -0.0324488885
_diffrn_orient_matrix_UB_33      -0.0223330271
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5548
_reflns_number_total             6515
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+14.4499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          
'For the 90:10 disorder DCM molecule SIMU restraints were used.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1S \\sim Cl2 \\sim Cl1: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.005
3. Others
 Fixed Sof: H1SA(0.25) H1SB(0.25) H1SD(0.25) H1SC(0.25) Cl1(0.1) Cl2(0.9)
 Fixed Uiso: H2(0.016) H5(0.017) H7A(0.034) H7B(0.034) H7C(0.034) H8A(0.034)
 H8B(0.034) H8C(0.034) H9A(0.032) H9B(0.032) H9C(0.032) H11A(0.034) H11B(0.034)
 H11C(0.034) H12A(0.039) H12B(0.039) H12C(0.039) H13A(0.036) H13B(0.036)
 H13C(0.036) H15A(0.035) H15B(0.035) H15C(0.035) H16A(0.031) H16B(0.031)
 H16C(0.031) H17A(0.028) H17B(0.028) H17C(0.028)
 Fixed X: H2(0.2436) H5(0.4477) H7A(0.576599) H7B(0.504) H7C(0.5439)
 H8A(0.4157) H8B(0.435399) H8C(0.5037) H9A(0.476799) H9B(0.558101) H9C(0.5328)
 H11A(0.255301) H11B(0.3141) H11C(0.2244) H12A(0.323201) H12B(0.365101)
 H12C(0.3956) H13A(0.194201) H13B(0.1785) H13C(0.228701) H15A(0.327901)
 H15B(0.4161) H15C(0.361201) H16A(0.3696) H16B(0.385) H16C(0.4416) H17A(0.2146)
 H17B(0.2473) H17C(0.232699)
 Fixed Y: H2(0.803) H5(0.727901) H7A(0.9008) H7B(0.915) H7C(0.8422) H8A(0.908)
 H8B(0.9577) H8C(0.933999) H9A(0.7899) H9B(0.828801) H9C(0.771) H11A(1.003301)
 H11B(0.9521) H11C(0.9313) H12A(1.0157) H12B(0.9519) H12C(0.980399)
 H13A(0.9703) H13B(0.8943) H13C(0.9098) H15A(0.6097) H15B(0.6244) H15C(0.5758)
 H16A(0.7222) H16B(0.643001) H16C(0.691801) H17A(0.660901) H17B(0.623201)
 H17C(0.7026)
 Fixed Z: H2(0.167601) H5(0.4135) H7A(0.4832) H7B(0.364901) H7C(0.3868)
 H8A(0.603701) H8B(0.508801) H8C(0.6265) H9A(0.629001) H9B(0.6499) H9C(0.55)
 H11A(0.3842) H11B(0.474199) H11C(0.4108) H12A(0.2291) H12B(0.191901)
 H12C(0.327001) H13A(0.1725) H13B(0.2033) H13C(0.113701) H15A(0.3316)
 H15B(0.333) H15C(0.232599) H16A(0.061201) H16B(0.068901) H16C(0.166901)
 H17A(0.1668) H17B(0.070499) H17C(0.0606)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C1S(H1SD,H1SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.20331(2) 0.68552(2) 0.39428(2) 0.01909(8) Uani 1 1 d . . . . .
As2 As 0.16515(2) 0.79403(2) 0.40414(3) 0.02009(8) Uani 1 1 d . . . . .
Co1 Co 0.30088(2) 0.77382(2) 0.41205(3) 0.01158(8) Uani 1 1 d . . . . .
C1 C 0.34069(16) 0.74173(12) 0.2681(2) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.29351(16) 0.80014(12) 0.2361(2) 0.0136(4) Uani 1 1 d . . . . .
C3 C 0.32765(16) 0.85463(13) 0.3166(2) 0.0143(5) Uani 1 1 d . . . . .
C4 C 0.40025(16) 0.82859(13) 0.4013(2) 0.0134(4) Uani 1 1 d . . . . .
C5 C 0.40492(15) 0.75933(13) 0.3698(2) 0.0137(4) Uani 1 1 d . . . . .
C6 C 0.47198(17) 0.85976(14) 0.4949(2) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.52930(18) 0.88141(16) 0.4261(3) 0.0227(6) Uani 1 1 d . . . . .
C8 C 0.45515(19) 0.92037(15) 0.5649(3) 0.0225(6) Uani 1 1 d . . . . .
C9 C 0.51362(18) 0.80771(16) 0.5894(2) 0.0215(6) Uani 1 1 d . . . . .
C10 C 0.29172(17) 0.92591(13) 0.2935(2) 0.0172(5) Uani 1 1 d . . . . .
C11 C 0.2694(2) 0.95587(14) 0.4003(3) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.3491(2) 0.97276(14) 0.2571(3) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.2166(2) 0.92504(15) 0.1862(3) 0.0239(6) Uani 1 1 d . . . . .
C14 C 0.33363(17) 0.67657(13) 0.1973(2) 0.0156(5) Uani 1 1 d . . . . .
C15 C 0.3624(2) 0.61620(14) 0.2812(3) 0.0235(6) Uani 1 1 d . . . . .
C16 C 0.38736(18) 0.68406(15) 0.1161(3) 0.0203(5) Uani 1 1 d . . . . .
C17 C 0.24949(17) 0.66480(14) 0.1166(2) 0.0186(5) Uani 1 1 d . . . . .
H2 H 0.2436 0.8030 0.1676 0.016 Uiso 1 1 d . . . . .
H5 H 0.4477 0.7279 0.4135 0.017 Uiso 1 1 d . . . . .
H7A H 0.5766 0.9008 0.4832 0.034 Uiso 1 1 d . . . . .
H7B H 0.5040 0.9150 0.3649 0.034 Uiso 1 1 d . . . . .
H7C H 0.5439 0.8422 0.3868 0.034 Uiso 1 1 d . . . . .
H8A H 0.4157 0.9080 0.6037 0.034 Uiso 1 1 d . . . . .
H8B H 0.4354 0.9577 0.5088 0.034 Uiso 1 1 d . . . . .
H8C H 0.5037 0.9340 0.6265 0.034 Uiso 1 1 d . . . . .
H9A H 0.4768 0.7899 0.6290 0.032 Uiso 1 1 d . . . . .
H9B H 0.5581 0.8288 0.6499 0.032 Uiso 1 1 d . . . . .
H9C H 0.5328 0.7710 0.5500 0.032 Uiso 1 1 d . . . . .
H11A H 0.2553 1.0033 0.3842 0.034 Uiso 1 1 d . . . . .
H11B H 0.3141 0.9521 0.4742 0.034 Uiso 1 1 d . . . . .
H11C H 0.2244 0.9313 0.4108 0.034 Uiso 1 1 d . . . . .
H12A H 0.3232 1.0157 0.2291 0.039 Uiso 1 1 d . . . . .
H12B H 0.3651 0.9519 0.1919 0.039 Uiso 1 1 d . . . . .
H12C H 0.3956 0.9804 0.3270 0.039 Uiso 1 1 d . . . . .
H13A H 0.1942 0.9703 0.1725 0.036 Uiso 1 1 d . . . . .
H13B H 0.1785 0.8943 0.2033 0.036 Uiso 1 1 d . . . . .
H13C H 0.2287 0.9098 0.1137 0.036 Uiso 1 1 d . . . . .
H15A H 0.3279 0.6097 0.3316 0.035 Uiso 1 1 d . . . . .
H15B H 0.4161 0.6244 0.3330 0.035 Uiso 1 1 d . . . . .
H15C H 0.3612 0.5758 0.2326 0.035 Uiso 1 1 d . . . . .
H16A H 0.3696 0.7222 0.0612 0.031 Uiso 1 1 d . . . . .
H16B H 0.3850 0.6430 0.0689 0.031 Uiso 1 1 d . . . . .
H16C H 0.4416 0.6918 0.1669 0.031 Uiso 1 1 d . . . . .
H17A H 0.2146 0.6609 0.1668 0.028 Uiso 1 1 d . . . . .
H17B H 0.2473 0.6232 0.0705 0.028 Uiso 1 1 d . . . . .
H17C H 0.2327 0.7026 0.0606 0.028 Uiso 1 1 d . . . . .
C1S C 0.5000 0.5844(5) 0.7500 0.0717(18) Uani 1 2 d S T P . .
H1SA H 0.5454 0.5542 0.7835 0.086 Uiso 0.25 1 calc R . . A 1
H1SB H 0.4546 0.5542 0.7165 0.086 Uiso 0.25 1 calc R . . A 1
H1SD H 0.5448 0.6135 0.7498 0.086 Uiso 0.25 1 calc R . . B 2
H1SC H 0.4552 0.6135 0.7502 0.086 Uiso 0.25 1 calc R . . B 2
Cl1 Cl 0.5196(10) 0.6215(8) 0.6012(12) 0.074(2) Uani 0.1 1 d . . . C 1
Cl2 Cl 0.47387(14) 0.53314(11) 0.62045(17) 0.0961(6) Uani 0.9 1 d . . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.2807(4) . ?
As1 As2 2.7945(5) 7_566 ?
As1 Co1 2.4421(4) . ?
As1 Co1 2.4163(4) 7_566 ?
As2 As1 2.7945(5) 7_566 ?
As2 Co1 2.4429(4) 7_566 ?
As2 Co1 2.4354(5) . ?
Co1 As1 2.4162(4) 7_566 ?
Co1 As2 2.4429(4) 7_566 ?
Co1 C1 2.110(2) . ?
Co1 C2 2.077(2) . ?
Co1 C3 2.094(2) . ?
Co1 C4 2.123(3) . ?
Co1 C5 2.086(3) . ?
C1 C2 1.419(4) . ?
C1 C5 1.417(4) . ?
C1 C14 1.522(3) . ?
C2 C3 1.441(4) . ?
C3 C4 1.463(4) . ?
C3 C10 1.548(4) . ?
C4 C5 1.437(4) . ?
C4 C6 1.536(4) . ?
C6 C7 1.544(4) . ?
C6 C8 1.537(4) . ?
C6 C9 1.528(4) . ?
C10 C11 1.537(4) . ?
C10 C12 1.540(4) . ?
C10 C13 1.528(4) . ?
C14 C15 1.535(4) . ?
C14 C16 1.548(4) . ?
C14 C17 1.528(4) . ?
C1S Cl1 2.010(15) 2_656 ?
C1S Cl1 2.010(15) . ?
C1S Cl2 1.760(6) 2_656 ?
C1S Cl2 1.760(6) . ?

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
As2 As1 As2 90.434(13) . 7_566 ?
As2 As1 Co1 62.599(13) . 7_566 ?
As2 As1 Co1 61.974(14) . . ?
Co1 As1 As2 55.119(12) . 7_566 ?
Co1 As1 As2 55.152(12) 7_566 7_566 ?
Co1 As1 Co1 84.594(15) 7_566 . ?
As1 As2 As1 89.566(13) . 7_566 ?
As1 As2 Co1 62.271(13) . . ?
As1 As2 Co1 61.418(13) . 7_566 ?
Co1 As2 As1 54.510(12) . 7_566 ?
Co1 As2 As1 55.095(12) 7_566 7_566 ?
Co1 As2 Co1 84.170(15) . 7_566 ?
As1 Co1 As1 95.408(15) 7_566 . ?
As1 Co1 As2 69.787(14) . 7_566 ?
As1 Co1 As2 55.983(13) 7_566 7_566 ?
As1 Co1 As2 70.337(15) 7_566 . ?
As2 Co1 As1 55.755(14) . . ?
As2 Co1 As2 95.828(15) . 7_566 ?
C1 Co1 As1 96.97(7) . . ?
C1 Co1 As1 162.92(8) . 7_566 ?
C1 Co1 As2 126.59(8) . . ?
C1 Co1 As2 118.20(7) . 7_566 ?
C1 Co1 C4 67.40(10) . . ?
C2 Co1 As1 105.74(7) . . ?
C2 Co1 As1 145.38(7) . 7_566 ?
C2 Co1 As2 99.24(8) . . ?
C2 Co1 As2 157.70(7) . 7_566 ?
C2 Co1 C1 39.60(10) . . ?
C2 Co1 C3 40.42(10) . . ?
C2 Co1 C4 67.21(10) . . ?
C2 Co1 C5 66.04(10) . . ?
C3 Co1 As1 141.58(8) . . ?
C3 Co1 As1 108.32(7) . 7_566 ?
C3 Co1 As2 148.64(8) . 7_566 ?
C3 Co1 As2 103.95(8) . . ?
C3 Co1 C1 67.92(10) . . ?
C3 Co1 C4 40.60(10) . . ?
C4 Co1 As1 162.83(7) . . ?
C4 Co1 As1 98.58(7) . 7_566 ?
C4 Co1 As2 110.40(7) . 7_566 ?
C4 Co1 As2 139.16(7) . . ?
C5 Co1 As1 123.47(7) . 7_566 ?
C5 Co1 As1 123.15(7) . . ?
C5 Co1 As2 164.93(7) . . ?
C5 Co1 As2 97.44(7) . 7_566 ?
C5 Co1 C1 39.46(10) . . ?
C5 Co1 C3 67.37(10) . . ?
C5 Co1 C4 39.91(10) . . ?
C2 C1 Co1 68.95(14) . . ?
C2 C1 C14 127.9(2) . . ?
C5 C1 Co1 69.38(14) . . ?
C5 C1 C2 106.3(2) . . ?
C5 C1 C14 125.0(2) . . ?
C14 C1 Co1 134.11(18) . . ?
C1 C2 Co1 71.45(14) . . ?
C1 C2 C3 110.4(2) . . ?
C3 C2 Co1 70.41(14) . . ?
C2 C3 Co1 69.17(14) . . ?
C2 C3 C4 106.3(2) . . ?
C2 C3 C10 120.6(2) . . ?
C4 C3 Co1 70.77(14) . . ?
C4 C3 C10 132.6(2) . . ?
C10 C3 Co1 130.30(18) . . ?
C3 C4 Co1 68.63(14) . . ?
C3 C4 C6 135.2(2) . . ?
C5 C4 Co1 68.68(14) . . ?
C5 C4 C3 106.2(2) . . ?
C5 C4 C6 117.9(2) . . ?
C6 C4 Co1 134.31(17) . . ?
C1 C5 Co1 71.16(15) . . ?
C1 C5 C4 110.8(2) . . ?
C4 C5 Co1 71.41(15) . . ?
C4 C6 C7 106.8(2) . . ?
C4 C6 C8 115.9(2) . . ?
C8 C6 C7 108.9(2) . . ?
C9 C6 C4 110.6(2) . . ?
C9 C6 C7 107.9(2) . . ?
C9 C6 C8 106.5(2) . . ?
C11 C10 C3 114.4(2) . . ?
C11 C10 C12 110.3(2) . . ?
C12 C10 C3 109.1(2) . . ?
C13 C10 C3 110.2(2) . . ?
C13 C10 C11 106.4(2) . . ?
C13 C10 C12 106.0(2) . . ?
C1 C14 C15 111.6(2) . . ?
C1 C14 C16 106.5(2) . . ?
C1 C14 C17 111.5(2) . . ?
C15 C14 C16 108.3(2) . . ?
C17 C14 C15 110.2(2) . . ?
C17 C14 C16 108.6(2) . . ?
Cl1 C1S Cl1 136.8(10) . 2_656 ?
Cl2 C1S Cl2 109.1(5) 2_656 . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1028575'
_audit_update_record             
;
2014-10-10 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_audit_creation_date             2014-10-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As10 C68 Co4'
_chemical_formula_sum            'C68 H116 As10 Co4'
_chemical_formula_weight         1918.52
_chemical_melting_point          ?
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'
As As -0.9300 1.0051 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3921(5)
_cell_length_b                   14.3707(7)
_cell_length_c                   14.8262(8)
_cell_angle_alpha                62.530(5)
_cell_angle_beta                 76.535(4)
_cell_angle_gamma                79.819(4)
_cell_volume                     1904.35(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.799
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22490
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.824
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6108
_reflns_number_total             7152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1238P)²+10.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C14: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.005
2. Others
 Fixed X: C14(0.320701)
 Fixed Y: C14(0.0937)
 Fixed Z: C14(0.8825)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1308(16) 0.2406(11) 0.8172(11) 0.106(3) Uani 1 1 d . . . . .
C2 C 0.0635(14) 0.3252(10) 0.8362(10) 0.098(2) Uani 1 1 d . . . . .
C3 C 0.1291(13) 0.3488(9) 0.8948(9) 0.089(2) Uani 1 1 d . . . . .
C4 C 0.2407(15) 0.2776(10) 0.9232(10) 0.102(2) Uani 1 1 d . . . . .
C5 C 0.2357(17) 0.2083(10) 0.8707(11) 0.110(3) Uani 1 1 d . . . . .
C6 C -0.0755(15) 0.3680(13) 0.8087(12) 0.108(2) Uani 1 1 d . . . . .
C7 C -0.1627(16) 0.2738(14) 0.8856(13) 0.121(4) Uani 1 1 d . . . . .
C8 C -0.1232(15) 0.4597(13) 0.8329(12) 0.109(3) Uani 1 1 d . . . . .
C9 C -0.0829(15) 0.3924(13) 0.6970(12) 0.109(3) Uani 1 1 d . . . . .
C10 C 0.3091(17) 0.2722(13) 1.0048(11) 0.115(3) Uani 1 1 d . . . . .
C11 C 0.2678(17) 0.1701(13) 1.1053(11) 0.123(4) Uani 1 1 d . . . . .
C12 C 0.4655(16) 0.2676(13) 0.9800(11) 0.118(4) Uani 1 1 d . . . . .
C13 C 0.2621(17) 0.3671(13) 1.0285(11) 0.114(4) Uani 1 1 d . . . . .
C15 C 0.4529(19) 0.0747(13) 0.9198(14) 0.140(4) Uani 1 1 d . . . . .
C16 C 0.1859(18) 0.0210(11) 0.9461(13) 0.132(4) Uani 1 1 d . . . . .
C17 C 0.3285(16) 0.0952(10) 0.7769(12) 0.113(3) Uani 1 1 d . . . . .
C18 C 0.4148(13) 0.8107(8) 0.4887(9) 0.082(2) Uani 1 1 d . . . . .
C19 C 0.2757(14) 0.8076(8) 0.5008(10) 0.087(2) Uani 1 1 d . . . . .
C20 C 0.2179(16) 0.7660(9) 0.6024(11) 0.096(2) Uani 1 1 d . . . . .
C21 C 0.3103(16) 0.7513(9) 0.6574(11) 0.094(2) Uani 1 1 d . . . . .
C22 C 0.4493(15) 0.7775(9) 0.5890(10) 0.0880(19) Uani 1 1 d . . . . .
C23 C 0.1933(15) 0.8517(10) 0.4150(12) 0.102(2) Uani 1 1 d . . . . .
C24 C 0.1130(16) 0.9500(11) 0.4193(13) 0.117(4) Uani 1 1 d . . . . .
C25 C 0.2908(15) 0.8961(10) 0.3109(12) 0.103(3) Uani 1 1 d . . . . .
C26 C 0.1163(16) 0.7714(11) 0.4221(13) 0.112(3) Uani 1 1 d . . . . .
C27 C 0.2518(17) 0.7340(11) 0.7707(11) 0.106(2) Uani 1 1 d . . . . .
C28 C 0.1426(15) 0.6641(10) 0.8197(10) 0.094(3) Uani 1 1 d . . . . .
C29 C 0.3610(18) 0.6771(12) 0.8494(12) 0.112(3) Uani 1 1 d . . . . .
C30 C 0.1938(18) 0.8477(11) 0.7601(12) 0.117(3) Uani 1 1 d . . . . .
C31 C 0.5838(17) 0.7898(10) 0.6017(11) 0.101(2) Uani 1 1 d . . . . .
C32 C 0.6765(17) 0.8349(11) 0.4947(12) 0.103(3) Uani 1 1 d . . . . .
C33 C 0.6537(17) 0.6831(11) 0.6690(12) 0.105(3) Uani 1 1 d . . . . .
C34 C 0.5700(17) 0.8714(11) 0.6457(12) 0.106(3) Uani 1 1 d . . . . .
Co1 Co 0.26440(18) 0.36249(11) 0.76051(12) 0.0682(5) Uani 1 1 d . . . . .
Co2 Co 0.37043(16) 0.65381(10) 0.58159(11) 0.0585(4) Uani 1 1 d . . . . .
As01 As 0.49571(10) 0.40722(6) 0.52861(7) 0.0509(3) Uani 1 1 d . . . . .
As02 As 0.50420(12) 0.34789(8) 0.70930(8) 0.0618(3) Uani 1 1 d . . . . .
As03 As 0.25795(11) 0.39794(8) 0.58418(9) 0.0643(3) Uani 1 1 d . . . . .
As04 As 0.40525(13) 0.49947(8) 0.73092(8) 0.0664(3) Uani 1 1 d . . . . .
As05 As 0.20458(11) 0.53996(7) 0.63011(9) 0.0665(3) Uani 1 1 d . . . . .
C14 C 0.3207 0.0937 0.8825 0.128(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.404(19) . ?
C1 C5 1.38(2) . ?
C1 Co1 2.160(13) . ?
C2 C3 1.40(2) . ?
C2 C6 1.54(2) . ?
C2 Co1 2.158(12) . ?
C3 C4 1.41(2) . ?
C3 Co1 2.100(10) . ?
C4 C5 1.53(2) . ?
C4 C10 1.51(2) . ?
C4 Co1 2.117(13) . ?
C5 Co1 2.082(12) . ?
C5 C14 1.678(14) . ?
C6 C7 1.576(17) . ?
C6 C8 1.49(2) . ?
C6 C9 1.54(2) . ?
C10 C11 1.570(19) . ?
C10 C12 1.58(2) . ?
C10 C13 1.53(2) . ?
C15 C14 1.53(2) . ?
C16 C14 1.713(15) . ?
C17 C14 1.539(17) . ?
C18 C19 1.421(19) . ?
C18 C22 1.449(19) . ?
C18 Co2 2.098(10) . ?
C19 C20 1.365(17) . ?
C19 C23 1.52(2) . ?
C19 Co2 2.150(12) . ?
C20 C21 1.33(2) . ?
C20 Co2 2.130(12) . ?
C21 C22 1.554(19) . ?
C21 C27 1.563(18) . ?
C21 Co2 2.106(11) . ?
C22 C31 1.50(2) . ?
C22 Co2 2.140(11) . ?
C23 C24 1.529(19) . ?
C23 C25 1.551(19) . ?
C23 C26 1.47(2) . ?
C27 C28 1.47(2) . ?
C27 C29 1.65(3) . ?
C27 C30 1.587(19) . ?
C31 C32 1.56(2) . ?
C31 C33 1.55(2) . ?
C31 C34 1.558(19) . ?
Co1 As02 2.431(2) . ?
Co1 As03 2.437(2) . ?
Co1 As04 2.4763(19) . ?
Co1 As05 2.4656(19) . ?
Co2 As01 2.2816(15) 2_666 ?
Co2 As04 2.3476(18) . ?
Co2 As05 2.3448(18) . ?
As01 Co2 2.2816(15) 2_666 ?
As01 As01 2.4085(16) 2_666 ?
As01 As02 2.4265(14) . ?
As01 As03 2.4225(14) . ?
As02 As04 2.3673(14) . ?
As03 As05 2.3755(14) . ?
As04 As05 2.6723(19) . ?

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
C2 C1 Co1 71.0(7) . . ?
C5 C1 C2 104.4(15) . . ?
C5 C1 Co1 67.9(8) . . ?
C1 C2 C6 120.1(15) . . ?
C1 C2 Co1 71.1(7) . . ?
C3 C2 C1 111.4(15) . . ?
C3 C2 C6 127.7(13) . . ?
C3 C2 Co1 68.6(7) . . ?
C6 C2 Co1 135.8(9) . . ?
C2 C3 C4 111.2(12) . . ?
C2 C3 Co1 73.0(7) . . ?
C4 C3 Co1 71.2(6) . . ?
C3 C4 C5 100.5(14) . . ?
C3 C4 C10 120.6(13) . . ?
C3 C4 Co1 69.9(7) . . ?
C5 C4 Co1 67.4(7) . . ?
C10 C4 C5 137.3(14) . . ?
C10 C4 Co1 134.9(10) . . ?
C1 C5 C4 112.3(13) . . ?
C1 C5 Co1 74.0(8) . . ?
C1 C5 C14 116.7(13) . . ?
C4 C5 Co1 69.8(7) . . ?
C4 C5 C14 130.3(15) . . ?
C14 C5 Co1 131.5(6) . . ?
C2 C6 C7 102.9(13) . . ?
C2 C6 C9 113.1(12) . . ?
C8 C6 C2 109.7(13) . . ?
C8 C6 C7 108.8(12) . . ?
C8 C6 C9 113.2(15) . . ?
C9 C6 C7 108.7(13) . . ?
C4 C10 C11 106.9(15) . . ?
C4 C10 C12 116.5(12) . . ?
C4 C10 C13 110.8(14) . . ?
C11 C10 C12 107.9(13) . . ?
C13 C10 C11 108.1(12) . . ?
C13 C10 C12 106.4(15) . . ?
C19 C18 C22 108.9(11) . . ?
C19 C18 Co2 72.5(6) . . ?
C22 C18 Co2 71.6(6) . . ?
C18 C19 C23 126.8(11) . . ?
C18 C19 Co2 68.5(7) . . ?
C20 C19 C18 111.5(14) . . ?
C20 C19 C23 121.5(14) . . ?
C20 C19 Co2 70.6(8) . . ?
C23 C19 Co2 132.3(8) . . ?
C19 C20 Co2 72.2(7) . . ?
C21 C20 C19 107.6(14) . . ?
C21 C20 Co2 70.8(8) . . ?
C20 C21 C22 112.1(12) . . ?
C20 C21 C27 113.3(14) . . ?
C20 C21 Co2 72.7(7) . . ?
C22 C21 C27 133.2(14) . . ?
C22 C21 Co2 69.7(6) . . ?
C27 C21 Co2 135.5(9) . . ?
C18 C22 C21 99.5(12) . . ?
C18 C22 C31 122.4(12) . . ?
C18 C22 Co2 68.4(6) . . ?
C21 C22 Co2 67.4(6) . . ?
C31 C22 C21 137.2(13) . . ?
C31 C22 Co2 132.6(9) . . ?
C19 C23 C24 106.1(13) . . ?
C19 C23 C25 107.2(13) . . ?
C24 C23 C25 103.5(11) . . ?
C26 C23 C19 111.7(11) . . ?
C26 C23 C24 115.9(14) . . ?
C26 C23 C25 111.7(14) . . ?
C21 C27 C29 113.4(13) . . ?
C21 C27 C30 104.4(11) . . ?
C28 C27 C21 113.3(13) . . ?
C28 C27 C29 104.0(12) . . ?
C28 C27 C30 108.2(13) . . ?
C30 C27 C29 113.7(13) . . ?
C22 C31 C32 110.1(12) . . ?
C22 C31 C33 112.2(10) . . ?
C22 C31 C34 109.3(13) . . ?
C32 C31 C34 106.6(10) . . ?
C33 C31 C32 106.3(13) . . ?
C33 C31 C34 112.0(12) . . ?
C1 Co1 As02 127.4(4) . . ?
C1 Co1 As03 89.5(5) . . ?
C1 Co1 As04 168.5(4) . . ?
C1 Co1 As05 119.3(5) . . ?
C2 Co1 C1 38.0(5) . . ?
C2 Co1 As02 162.5(4) . . ?
C2 Co1 As03 101.9(4) . . ?
C2 Co1 As04 134.5(4) . . ?
C2 Co1 As05 95.9(4) . . ?
C3 Co1 C1 65.9(5) . . ?
C3 Co1 C2 38.4(5) . . ?
C3 Co1 C4 39.0(5) . . ?
C3 Co1 As02 136.9(5) . . ?
C3 Co1 As03 138.0(5) . . ?
C3 Co1 As04 103.2(4) . . ?
C3 Co1 As05 103.7(4) . . ?
C4 Co1 C1 69.1(6) . . ?
C4 Co1 C2 65.7(6) . . ?
C4 Co1 As02 102.1(4) . . ?
C4 Co1 As03 157.5(4) . . ?
C4 Co1 As04 100.3(5) . . ?
C4 Co1 As05 138.5(4) . . ?
C5 Co1 C1 38.1(6) . . ?
C5 Co1 C2 62.6(6) . . ?
C5 Co1 C3 65.5(5) . . ?
C5 Co1 C4 42.8(6) . . ?
C5 Co1 As02 99.9(5) . . ?
C5 Co1 As03 115.3(5) . . ?
C5 Co1 As04 135.4(6) . . ?
C5 Co1 As05 156.8(5) . . ?
As02 Co1 As03 85.09(6) . . ?
As02 Co1 As04 57.67(5) . . ?
As02 Co1 As05 101.43(6) . . ?
As03 Co1 As04 101.48(6) . . ?
As03 Co1 As05 57.96(5) . . ?
As05 Co1 As04 65.47(5) . . ?
C18 Co2 C19 39.1(5) . . ?
C18 Co2 C20 66.0(5) . . ?
C18 Co2 C21 66.1(4) . . ?
C18 Co2 C22 40.0(5) . . ?
C18 Co2 As01 94.4(3) . 2_666 ?
C18 Co2 As04 146.1(4) . . ?
C18 Co2 As05 142.0(4) . . ?
C19 Co2 As01 112.1(3) . 2_666 ?
C19 Co2 As04 153.2(3) . . ?
C19 Co2 As05 104.0(4) . . ?
C20 Co2 C19 37.2(5) . . ?
C20 Co2 C22 68.2(6) . . ?
C20 Co2 As01 148.0(4) . 2_666 ?
C20 Co2 As04 116.1(4) . . ?
C20 Co2 As05 87.7(4) . . ?
C21 Co2 C19 61.4(5) . . ?
C21 Co2 C20 36.6(6) . . ?
C21 Co2 C22 42.9(5) . . ?
C21 Co2 As01 156.4(4) . 2_666 ?
C21 Co2 As04 95.3(4) . . ?
C21 Co2 As05 108.8(4) . . ?
C22 Co2 C19 65.9(6) . . ?
C22 Co2 As01 113.5(4) . 2_666 ?
C22 Co2 As04 107.1(4) . . ?
C22 Co2 As05 151.7(4) . . ?
As01 Co2 As04 94.44(6) 2_666 . ?
As01 Co2 As05 94.75(6) 2_666 . ?
As05 Co2 As04 69.43(6) . . ?
Co2 As01 As01 113.17(6) 2_666 2_666 ?
Co2 As01 As02 127.06(7) 2_666 . ?
Co2 As01 As03 127.21(6) 2_666 . ?
As01 As01 As02 98.29(6) 2_666 . ?
As01 As01 As03 98.58(6) 2_666 . ?
As03 As01 As02 85.51(5) . . ?
As01 As02 Co1 94.24(6) . . ?
As04 As02 Co1 62.12(5) . . ?
As04 As02 As01 100.34(5) . . ?
As01 As03 Co1 94.19(6) . . ?
As05 As03 Co1 61.62(5) . . ?
As05 As03 As01 100.17(5) . . ?
Co1 As04 As05 57.07(6) . . ?
Co2 As04 Co1 110.95(8) . . ?
Co2 As04 As02 117.40(6) . . ?
Co2 As04 As05 55.23(5) . . ?
As02 As04 Co1 60.21(5) . . ?
As02 As04 As05 97.36(5) . . ?
Co1 As05 As04 57.46(6) . . ?
Co2 As05 Co1 111.43(8) . . ?
Co2 As05 As03 117.34(6) . . ?
Co2 As05 As04 55.33(5) . . ?
As03 As05 Co1 60.42(5) . . ?
As03 As05 As04 97.65(5) . . ?
C5 C14 C16 94.6(7) . . ?
C15 C14 C5 114.0(10) . . ?
C15 C14 C16 126.6(9) . . ?
C15 C14 C17 116.3(9) . . ?
C17 C14 C5 103.8(8) . . ?
C17 C14 C16 97.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3.2(13) . . . . ?
C1 C2 C3 Co1 58.1(8) . . . . ?
C1 C2 C6 C7 66.4(15) . . . . ?
C1 C2 C6 C8 -178.0(11) . . . . ?
C1 C2 C6 C9 -50.7(16) . . . . ?
C1 C5 C14 C15 166.7(10) . . . . ?
C1 C5 C14 C16 -59.6(12) . . . . ?
C1 C5 C14 C17 39.2(11) . . . . ?
C2 C1 C5 C4 -2.5(12) . . . . ?
C2 C1 C5 Co1 -62.1(7) . . . . ?
C2 C1 C5 C14 169.0(7) . . . . ?
C2 C3 C4 C5 1.4(12) . . . . ?
C2 C3 C4 C10 -166.6(11) . . . . ?
C2 C3 C4 Co1 62.4(8) . . . . ?
C3 C2 C6 C7 -102.6(15) . . . . ?
C3 C2 C6 C8 13.0(17) . . . . ?
C3 C2 C6 C9 140.3(13) . . . . ?
C3 C4 C5 C1 0.7(12) . . . . ?
C3 C4 C5 Co1 62.8(7) . . . . ?
C3 C4 C5 C14 -169.3(9) . . . . ?
C3 C4 C10 C11 104.4(14) . . . . ?
C3 C4 C10 C12 -134.9(13) . . . . ?
C3 C4 C10 C13 -13.2(17) . . . . ?
C4 C5 C14 C15 -23.7(13) . . . . ?
C4 C5 C14 C16 110.0(13) . . . . ?
C4 C5 C14 C17 -151.1(11) . . . . ?
C5 C1 C2 C3 3.4(13) . . . . ?
C5 C1 C2 C6 -167.2(11) . . . . ?
C5 C1 C2 Co1 60.1(8) . . . . ?
C5 C4 C10 C11 -58.0(19) . . . . ?
C5 C4 C10 C12 63(2) . . . . ?
C5 C4 C10 C13 -175.6(13) . . . . ?
C6 C2 C3 C4 166.6(11) . . . . ?
C6 C2 C3 Co1 -132.1(12) . . . . ?
C10 C4 C5 C1 165.4(13) . . . . ?
C10 C4 C5 Co1 -132.5(15) . . . . ?
C10 C4 C5 C14 -5(2) . . . . ?
C18 C19 C20 C21 6.2(13) . . . . ?
C18 C19 C20 Co2 -56.1(8) . . . . ?
C18 C19 C23 C24 -107.4(13) . . . . ?
C18 C19 C23 C25 2.8(16) . . . . ?
C18 C19 C23 C26 125.4(13) . . . . ?
C18 C22 C31 C32 -3.5(16) . . . . ?
C18 C22 C31 C33 -121.7(13) . . . . ?
C18 C22 C31 C34 113.3(13) . . . . ?
C19 C18 C22 C21 2.4(10) . . . . ?
C19 C18 C22 C31 -169.0(10) . . . . ?
C19 C18 C22 Co2 63.3(7) . . . . ?
C19 C20 C21 C22 -4.5(14) . . . . ?
C19 C20 C21 C27 164.0(9) . . . . ?
C19 C20 C21 Co2 -63.2(8) . . . . ?
C20 C19 C23 C24 67.4(14) . . . . ?
C20 C19 C23 C25 177.5(11) . . . . ?
C20 C19 C23 C26 -59.8(15) . . . . ?
C20 C21 C22 C18 1.3(12) . . . . ?
C20 C21 C22 C31 170.5(14) . . . . ?
C20 C21 C22 Co2 -60.4(9) . . . . ?
C20 C21 C27 C28 42.3(17) . . . . ?
C20 C21 C27 C29 160.5(11) . . . . ?
C20 C21 C27 C30 -75.3(15) . . . . ?
C21 C22 C31 C32 -170.9(13) . . . . ?
C21 C22 C31 C33 70.8(19) . . . . ?
C21 C22 C31 C34 -54.1(19) . . . . ?
C22 C18 C19 C20 -5.4(12) . . . . ?
C22 C18 C19 C23 169.8(10) . . . . ?
C22 C18 C19 Co2 -62.8(7) . . . . ?
C22 C21 C27 C28 -152.4(13) . . . . ?
C22 C21 C27 C29 -34.2(19) . . . . ?
C22 C21 C27 C30 90.1(19) . . . . ?
C23 C19 C20 C21 -169.3(10) . . . . ?
C23 C19 C20 Co2 128.4(10) . . . . ?
C27 C21 C22 C18 -164.2(13) . . . . ?
C27 C21 C22 C31 5(2) . . . . ?
C27 C21 C22 Co2 134.1(15) . . . . ?
Co1 C1 C2 C3 -56.7(8) . . . . ?
Co1 C1 C2 C6 132.7(11) . . . . ?
Co1 C1 C5 C4 59.6(8) . . . . ?
Co1 C1 C5 C14 -128.9(8) . . . . ?
Co1 C2 C3 C4 -61.3(8) . . . . ?
Co1 C2 C6 C7 159.8(12) . . . . ?
Co1 C2 C6 C8 -84.7(16) . . . . ?
Co1 C2 C6 C9 42.7(19) . . . . ?
Co1 C3 C4 C5 -61.0(7) . . . . ?
Co1 C3 C4 C10 131.0(12) . . . . ?
Co1 C4 C5 C1 -62.1(9) . . . . ?
Co1 C4 C5 C14 127.9(11) . . . . ?
Co1 C4 C10 C11 -164.1(11) . . . . ?
Co1 C4 C10 C12 -43(2) . . . . ?
Co1 C4 C10 C13 78.2(16) . . . . ?
Co1 C5 C14 C15 74.8(16) . . . . ?
Co1 C5 C14 C16 -151.5(15) . . . . ?
Co1 C5 C14 C17 -52.7(16) . . . . ?
Co2 C18 C19 C20 57.3(8) . . . . ?
Co2 C18 C19 C23 -127.5(11) . . . . ?
Co2 C18 C22 C21 -60.9(6) . . . . ?
Co2 C18 C22 C31 127.7(11) . . . . ?
Co2 C19 C20 C21 62.3(9) . . . . ?
Co2 C19 C23 C24 159.2(10) . . . . ?
Co2 C19 C23 C25 -90.7(13) . . . . ?
Co2 C19 C23 C26 32.0(17) . . . . ?
Co2 C20 C21 C22 58.7(8) . . . . ?
Co2 C20 C21 C27 -132.8(10) . . . . ?
Co2 C21 C22 C18 61.7(6) . . . . ?
Co2 C21 C22 C31 -129.0(15) . . . . ?
Co2 C21 C27 C28 -46(2) . . . . ?
Co2 C21 C27 C29 72(2) . . . . ?
Co2 C21 C27 C30 -163.9(14) . . . . ?
Co2 C22 C31 C32 86.1(14) . . . . ?
Co2 C22 C31 C33 -32.1(19) . . . . ?
Co2 C22 C31 C34 -157.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cg37_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1028576'
_audit_update_record             
;
2014-10-10 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_audit_creation_date             2014-10-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H116 As10 Co4, 4(C H2 Cl2)'
_chemical_formula_sum            'C72 H124 As10 Cl8 Co4'
_chemical_formula_weight         2258.22
_chemical_melting_point          ?
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'
As As -0.9300 1.0051 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7956(8)
_cell_length_b                   14.0892(8)
_cell_length_c                   15.0382(10)
_cell_angle_alpha                62.971(6)
_cell_angle_beta                 69.895(6)
_cell_angle_gamma                61.292(6)
_cell_volume                     2254.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.199
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
(compiled Jun 18 2008,17:52:12)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a saturated DCM solution at -25 degree celsius.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11135
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         62.116
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4426
_reflns_number_total             6133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+59.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          
'For the 63:37 disorederd Cl group of DCM DFIX and SIMU restraints were used. For the Cp groups SIMU restraints were used too.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4B-C35 = Cl4A-C35 = Cl3-C35
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C1 \\sim C18 \\sim C30 \\sim C19 \\sim C26 \\sim C3 \\sim
C24 \\sim C33 \\sim C4 \\sim C6 \\sim C12 \\sim C23 \\sim C29 \\sim C28 \\sim
C27 \\sim C34 \\sim C31 \\sim C32 \\sim C9 \\sim C22 \\sim C7 \\sim C25 \\sim
C11 \\sim C2 \\sim C10 \\sim C5 \\sim C8 \\sim C15 \\sim C13 \\sim C17 \\sim
C14 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Cl4A \\sim C35 \\sim Cl3 \\sim Cl3 \\sim Cl4A \\sim C35 \\sim Cl4B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(H35C)=Sof(H35D)=Sof(Cl4B)=1-FVAR(1)
 Sof(Cl4A)=Sof(H35A)=Sof(H35B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C35(H35C,H35D)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), C18(H18), C4(H4)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C33(H33A,H33B,
 H33C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C34(H34A,
 H34B,H34C), C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C25(H25A,
 H25B,H25C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As5 As 0.45653(12) 0.60219(13) 0.95683(10) 0.0185(4) Uani 1 1 d . . . . .
As4 As 0.56338(12) 0.33213(13) 0.91187(10) 0.0185(3) Uani 1 1 d . . . . .
As2 As 0.72168(12) 0.52658(13) 0.82268(11) 0.0190(4) Uani 1 1 d . . . . .
As1 As 0.57525(12) 0.49589(13) 0.76663(10) 0.0183(4) Uani 1 1 d . . . . .
As3 As 0.73943(12) 0.37099(13) 0.98045(11) 0.0203(4) Uani 1 1 d . . . . .
Co2 Co 0.74796(17) 0.33663(18) 0.83189(15) 0.0165(5) Uani 1 1 d . . . . .
Co1 Co 0.53977(18) 0.66216(18) 0.79359(15) 0.0178(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2803(4) 0.4609(4) 0.6930(4) 0.0586(12) Uani 1 1 d . . . . .
Cl3 Cl 0.9291(5) 0.7608(5) 0.5383(4) 0.0721(15) Uani 1 1 d D . . . .
Cl1 Cl 0.3415(5) 0.2440(5) 0.8581(4) 0.0822(19) Uani 1 1 d . . . . .
Cl4A Cl 0.9816(9) 0.8506(10) 0.6403(13) 0.078(3) Uani 0.631(19) 1 d D . P A 1
C20 C 0.8285(10) 0.1637(11) 0.8353(9) 0.017(2) Uani 1 1 d . . . . .
C21 C 0.8992(10) 0.1995(12) 0.8511(10) 0.018(3) Uani 1 1 d . . . . .
H21 H 0.9288 0.1656 0.9119 0.022 Uiso 1 1 calc R . . . .
C1 C 0.4369(12) 0.8367(12) 0.7669(10) 0.022(3) Uani 1 1 d . . . . .
H1 H 0.3780 0.8631 0.8167 0.027 Uiso 1 1 calc R . . . .
C18 C 0.8550(10) 0.3202(12) 0.6975(10) 0.020(3) Uani 1 1 d . . . . .
H18 H 0.8486 0.3828 0.6347 0.024 Uiso 1 1 calc R . . . .
C30 C 0.8036(11) 0.0418(11) 1.0206(9) 0.020(3) Uani 1 1 d . . . . .
H30A H 0.8750 0.0302 1.0317 0.030 Uiso 1 1 calc GR . . . .
H30B H 0.7828 -0.0236 1.0688 0.030 Uiso 1 1 calc GR . . . .
H30C H 0.7454 0.1134 1.0305 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.7990(11) 0.2434(12) 0.7341(10) 0.021(2) Uani 1 1 d . . . . .
C26 C 0.8159(12) 0.1273(12) 0.6393(10) 0.024(3) Uani 1 1 d . . . . .
H26A H 0.8927 0.1231 0.6109 0.036 Uiso 1 1 calc GR . . . .
H26B H 0.7845 0.1264 0.5904 0.036 Uiso 1 1 calc GR . . . .
H26C H 0.8162 0.0608 0.7018 0.036 Uiso 1 1 calc GR . . . .
C3 C 0.5373(12) 0.7657(12) 0.6371(10) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.7405(13) 0.3448(13) 0.5601(10) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.7014 0.4177 0.5729 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.7012 0.3448 0.5167 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.8173 0.3364 0.5262 0.044 Uiso 1 1 calc GR . . . .
C33 C 1.1243(11) 0.2326(13) 0.7226(11) 0.032(3) Uani 1 1 d . . . . .
H33A H 1.1882 0.2478 0.7188 0.048 Uiso 1 1 calc GR . . . .
H33B H 1.1267 0.2306 0.6576 0.048 Uiso 1 1 calc GR . . . .
H33C H 1.1279 0.1581 0.7759 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.6080(12) 0.7779(12) 0.6768(10) 0.027(3) Uani 1 1 d . . . . .
H4 H 0.6861 0.7579 0.6534 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3117(12) 0.8260(13) 0.6809(11) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.7107(11) 0.6556(12) 0.5370(10) 0.025(3) Uani 1 1 d . . . . .
H12A H 0.7521 0.6928 0.5420 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.7405 0.6400 0.4736 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.7189 0.5827 0.5943 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.7429(12) 0.2415(13) 0.6628(10) 0.026(3) Uani 1 1 d . . . . .
C29 C 0.9254(12) -0.0503(12) 0.8886(10) 0.028(3) Uani 1 1 d . . . . .
H29A H 0.9323 -0.0472 0.8204 0.042 Uiso 1 1 calc GR . . . .
H29B H 0.9228 -0.1247 0.9380 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.9900 -0.0421 0.8931 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.7166(11) 0.0294(11) 0.9091(10) 0.021(3) Uani 1 1 d . . . . .
H28A H 0.6462 0.0933 0.9194 0.031 Uiso 1 1 calc GR . . . .
H28B H 0.7150 -0.0433 0.9630 0.031 Uiso 1 1 calc GR . . . .
H28C H 0.7256 0.0249 0.8434 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.8153(11) 0.0502(12) 0.9117(10) 0.022(3) Uani 1 1 d . . . . .
C34 C 1.0203(12) 0.3445(13) 0.8390(11) 0.030(3) Uani 1 1 d . . . . .
H34A H 1.0215 0.2748 0.8985 0.045 Uiso 1 1 calc GR . . . .
H34B H 0.9550 0.4114 0.8511 0.045 Uiso 1 1 calc GR . . . .
H34C H 1.0888 0.3565 0.8266 0.045 Uiso 1 1 calc GR . . . .
C31 C 1.0134(11) 0.3302(13) 0.7474(11) 0.029(3) Uani 1 1 d . . . . .
C32 C 1.0023(12) 0.4424(13) 0.6544(11) 0.031(3) Uani 1 1 d . . . . .
H32A H 1.0660 0.4626 0.6412 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.9325 0.5052 0.6677 0.046 Uiso 1 1 calc GR . . . .
H32C H 1.0015 0.4306 0.5953 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.2172(12) 0.8801(14) 0.7589(11) 0.033(3) Uani 1 1 d . . . . .
H9A H 0.2181 0.9538 0.7481 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.2303 0.8270 0.8278 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.1443 0.8933 0.7496 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.9209(11) 0.2905(12) 0.7669(10) 0.022(3) Uani 1 1 d . . . . .
C7 C 0.2819(13) 0.9151(13) 0.5778(10) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.2057 0.9308 0.5742 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.3347 0.8850 0.5247 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.2860 0.9867 0.5682 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.6196(12) 0.2500(13) 0.7033(10) 0.030(3) Uani 1 1 d . . . . .
H25A H 0.6141 0.1963 0.7731 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.5973 0.2300 0.6609 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.5701 0.3291 0.7011 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.5239(13) 0.6891(15) 0.5125(11) 0.036(3) Uani 1 1 d . . . . .
H11A H 0.5246 0.6156 0.5661 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.5626 0.6763 0.4483 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.4464 0.7440 0.5060 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.4250(12) 0.8054(12) 0.6934(10) 0.025(3) Uani 1 1 d . . . . .
C10 C 0.5831(13) 0.7379(13) 0.5388(11) 0.033(3) Uani 1 1 d . . . . .
C5 C 0.5497(12) 0.8225(13) 0.7540(10) 0.028(3) Uani 1 1 d . . . . .
C8 C 0.2991(12) 0.7148(13) 0.7015(11) 0.030(3) Uani 1 1 d . . . . .
H8A H 0.3050 0.6649 0.7724 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.3584 0.6741 0.6574 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.2259 0.7346 0.6879 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.4997(13) 0.9296(14) 0.8701(11) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.4406 0.9925 0.8308 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.5281 0.9614 0.8970 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.4692 0.8748 0.9261 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.5831(13) 0.8564(13) 0.4537(11) 0.035(4) Uani 1 1 d . . . . .
H13A H 0.5061 0.9141 0.4519 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.6151 0.8461 0.3881 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.6280 0.8828 0.4684 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.6863(13) 0.7644(13) 0.8666(12) 0.036(3) Uani 1 1 d . . . . .
H17A H 0.6497 0.7228 0.9305 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.7284 0.7944 0.8806 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.7377 0.7115 0.8298 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.5961(12) 0.8667(13) 0.8013(11) 0.028(3) Uani 1 1 d . . . . .
C16 C 0.6470(14) 0.9513(15) 0.7152(12) 0.040(4) Uani 1 1 d . . . . .
H16A H 0.7047 0.9126 0.6690 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.6807 0.9766 0.7436 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.5882 1.0186 0.6781 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.3090(16) 0.3897(18) 0.8161(14) 0.060(6) Uani 1 1 d . . . . .
H36A H 0.3725 0.4019 0.8193 0.072 Uiso 1 1 calc R . . . .
H36B H 0.2429 0.4238 0.8616 0.072 Uiso 1 1 calc R . . . .
C35 C 0.9801(19) 0.7284(11) 0.6420(13) 0.079(4) Uani 1 1 d D . . . .
H35A H 1.0570 0.6682 0.6416 0.095 Uiso 0.631(19) 1 calc R . P A 1
H35B H 0.9325 0.6978 0.7044 0.095 Uiso 0.631(19) 1 calc R . P A 1
H35C H 0.9512 0.6699 0.6956 0.095 Uiso 0.369(19) 1 calc R . P A 2
H35D H 1.0614 0.6851 0.6255 0.095 Uiso 0.369(19) 1 calc R . P A 2
Cl4B Cl 0.9746(17) 0.805(2) 0.705(2) 0.081(4) Uani 0.369(19) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As5 As5 2.402(3) 2_667 ?
As5 As4 2.424(2) 2_667 ?
As5 As3 2.435(2) 2_667 ?
As5 Co1 2.273(2) . ?
As4 As5 2.424(2) 2_667 ?
As4 As1 2.379(2) . ?
As4 Co2 2.432(3) . ?
As2 As1 2.705(2) . ?
As2 As3 2.377(2) . ?
As2 Co2 2.465(3) . ?
As2 Co1 2.351(3) . ?
As1 Co2 2.479(2) . ?
As1 Co1 2.349(3) . ?
As3 As5 2.435(2) 2_667 ?
As3 Co2 2.447(2) . ?
Co2 C20 2.121(13) . ?
Co2 C21 2.051(13) . ?
Co2 C18 2.089(12) . ?
Co2 C19 2.130(13) . ?
Co2 C22 2.134(13) . ?
Co1 C1 2.089(13) . ?
Co1 C3 2.135(14) . ?
Co1 C4 2.089(15) . ?
Co1 C2 2.158(14) . ?
Co1 C5 2.120(16) . ?
Cl2 C36 1.739(19) . ?
Cl3 C35 1.713(9) . ?
Cl1 C36 1.72(2) . ?
Cl4A C35 1.721(10) . ?
C20 C21 1.416(18) . ?
C20 C19 1.476(18) . ?
C20 C27 1.540(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.443(19) . ?
C1 C5 1.42(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(19) . ?
C18 C22 1.408(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C27 1.544(17) . ?
C19 C23 1.539(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.563(19) . ?
C3 C4 1.41(2) . ?
C3 C2 1.46(2) . ?
C3 C10 1.544(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.57(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.556(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(19) . ?
C6 C9 1.570(19) . ?
C6 C7 1.524(19) . ?
C6 C2 1.51(2) . ?
C6 C8 1.54(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.574(19) . ?
C23 C25 1.56(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.565(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.541(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C31 1.52(2) . ?
C31 C32 1.54(2) . ?
C31 C22 1.52(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.52(2) . ?
C10 C13 1.58(2) . ?
C5 C14 1.55(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.542(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C14 1.56(2) . ?
C14 C16 1.54(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 Cl4B 1.699(10) . ?

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 As5 As4 98.53(9) 2_667 2_667 ?
As5 As5 As3 99.62(9) 2_667 2_667 ?
As4 As5 As3 85.00(6) 2_667 2_667 ?
Co1 As5 As5 113.00(10) . 2_667 ?
Co1 As5 As4 126.08(10) . 2_667 ?
Co1 As5 As3 127.83(9) . 2_667 ?
As5 As4 Co2 94.86(8) 2_667 . ?
As1 As4 As5 99.84(7) . 2_667 ?
As1 As4 Co2 62.02(7) . . ?
As3 As2 As1 97.28(7) . . ?
As3 As2 Co2 60.67(7) . . ?
Co2 As2 As1 57.07(7) . . ?
Co1 As2 As1 54.82(7) . . ?
Co1 As2 As3 117.27(8) . . ?
Co1 As2 Co2 110.67(10) . . ?
As4 As1 As2 96.66(7) . . ?
As4 As1 Co2 60.05(7) . . ?
Co2 As1 As2 56.59(7) . . ?
Co1 As1 As4 117.40(8) . . ?
Co1 As1 As2 54.90(7) . . ?
Co1 As1 Co2 110.28(9) . . ?
As5 As3 Co2 94.19(8) 2_667 . ?
As2 As3 As5 99.76(7) . 2_667 ?
As2 As3 Co2 61.45(7) . . ?
As4 Co2 As2 101.91(9) . . ?
As4 Co2 As1 57.93(7) . . ?
As4 Co2 As3 84.57(8) . . ?
As2 Co2 As1 66.35(7) . . ?
As3 Co2 As2 57.89(7) . . ?
As3 Co2 As1 101.74(9) . . ?
C20 Co2 As4 96.5(4) . . ?
C20 Co2 As2 160.3(4) . . ?
C20 Co2 As1 131.1(4) . . ?
C20 Co2 As3 117.7(3) . . ?
C20 Co2 C19 40.6(5) . . ?
C20 Co2 C22 66.9(5) . . ?
C21 Co2 As4 127.0(4) . . ?
C21 Co2 As2 121.1(4) . . ?
C21 Co2 As1 165.2(4) . . ?
C21 Co2 As3 92.9(4) . . ?
C21 Co2 C20 39.6(5) . . ?
C21 Co2 C18 65.4(5) . . ?
C21 Co2 C19 66.4(5) . . ?
C21 Co2 C22 39.1(5) . . ?
C18 Co2 As4 135.5(4) . . ?
C18 Co2 As2 103.5(4) . . ?
C18 Co2 As1 101.1(4) . . ?
C18 Co2 As3 139.9(4) . . ?
C18 Co2 C20 66.9(5) . . ?
C18 Co2 C19 39.5(5) . . ?
C18 Co2 C22 38.9(5) . . ?
C19 Co2 As4 101.0(4) . . ?
C19 Co2 As2 139.4(4) . . ?
C19 Co2 As1 99.4(4) . . ?
C19 Co2 As3 157.7(4) . . ?
C19 Co2 C22 66.4(5) . . ?
C22 Co2 As4 163.4(4) . . ?
C22 Co2 As2 94.7(4) . . ?
C22 Co2 As1 132.6(4) . . ?
C22 Co2 As3 103.2(4) . . ?
As5 Co1 As2 95.51(9) . . ?
As5 Co1 As1 93.96(9) . . ?
As1 Co1 As2 70.28(8) . . ?
C1 Co1 As5 94.3(4) . . ?
C1 Co1 As2 142.4(4) . . ?
C1 Co1 As1 144.9(4) . . ?
C1 Co1 C3 66.2(5) . . ?
C1 Co1 C2 39.7(5) . . ?
C1 Co1 C5 39.5(6) . . ?
C3 Co1 As5 153.2(4) . . ?
C3 Co1 As2 111.2(4) . . ?
C3 Co1 As1 92.9(4) . . ?
C3 Co1 C2 39.7(5) . . ?
C4 Co1 As5 149.0(4) . . ?
C4 Co1 As2 89.4(4) . . ?
C4 Co1 As1 116.4(4) . . ?
C4 Co1 C1 65.0(6) . . ?
C4 Co1 C3 39.0(6) . . ?
C4 Co1 C2 65.6(6) . . ?
C4 Co1 C5 38.5(5) . . ?
C2 Co1 As5 113.7(4) . . ?
C2 Co1 As2 150.8(4) . . ?
C2 Co1 As1 106.4(4) . . ?
C5 Co1 As5 111.0(4) . . ?
C5 Co1 As2 103.5(4) . . ?
C5 Co1 As1 154.9(4) . . ?
C5 Co1 C3 66.1(6) . . ?
C5 Co1 C2 66.7(6) . . ?
C21 C20 Co2 67.5(7) . . ?
C21 C20 C19 104.8(11) . . ?
C21 C20 C27 118.6(12) . . ?
C19 C20 Co2 70.0(7) . . ?
C19 C20 C27 135.8(12) . . ?
C27 C20 Co2 133.2(8) . . ?
Co2 C21 H21 121.2 . . ?
C20 C21 Co2 72.9(7) . . ?
C20 C21 H21 123.7 . . ?
C22 C21 Co2 73.6(7) . . ?
C22 C21 C20 112.5(12) . . ?
C22 C21 H21 123.7 . . ?
Co1 C1 H1 122.6 . . ?
C2 C1 Co1 72.7(8) . . ?
C2 C1 H1 124.9 . . ?
C5 C1 Co1 71.4(8) . . ?
C5 C1 H1 124.9 . . ?
C5 C1 C2 110.1(12) . . ?
Co2 C18 H18 122.9 . . ?
C19 C18 Co2 71.8(7) . . ?
C19 C18 H18 124.6 . . ?
C22 C18 Co2 72.3(7) . . ?
C22 C18 H18 124.6 . . ?
C22 C18 C19 110.9(12) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C20 C19 Co2 69.4(7) . . ?
C20 C19 C23 132.4(13) . . ?
C18 C19 Co2 68.7(7) . . ?
C18 C19 C20 106.2(11) . . ?
C18 C19 C23 120.3(12) . . ?
C23 C19 Co2 135.5(9) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C4 C3 Co1 68.7(8) . . ?
C4 C3 C2 106.7(12) . . ?
C4 C3 C10 118.9(13) . . ?
C2 C3 Co1 71.0(8) . . ?
C2 C3 C10 133.3(13) . . ?
C10 C3 Co1 133.8(10) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
Co1 C4 H4 123.3 . . ?
C3 C4 Co1 72.2(9) . . ?
C3 C4 H4 124.0 . . ?
C5 C4 Co1 71.9(9) . . ?
C5 C4 C3 111.9(13) . . ?
C5 C4 H4 124.0 . . ?
C7 C6 C9 104.6(11) . . ?
C7 C6 C8 111.0(12) . . ?
C2 C6 C9 110.5(12) . . ?
C2 C6 C7 111.6(13) . . ?
C2 C6 C8 113.6(12) . . ?
C8 C6 C9 104.9(12) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C19 C23 C26 107.9(11) . . ?
C19 C23 C24 110.3(12) . . ?
C19 C23 C25 115.6(11) . . ?
C26 C23 C24 107.5(11) . . ?
C25 C23 C26 109.0(12) . . ?
C25 C23 C24 106.3(11) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C20 C27 C30 110.1(11) . . ?
C20 C27 C29 106.4(11) . . ?
C20 C27 C28 117.2(11) . . ?
C30 C27 C29 108.9(10) . . ?
C28 C27 C30 106.8(11) . . ?
C28 C27 C29 107.2(11) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
C34 C31 C33 108.3(12) . . ?
C34 C31 C32 110.5(13) . . ?
C32 C31 C33 107.8(11) . . ?
C22 C31 C33 105.6(12) . . ?
C22 C31 C34 112.9(12) . . ?
C22 C31 C32 111.6(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C22 Co2 67.2(7) . . ?
C21 C22 C18 105.4(13) . . ?
C21 C22 C31 126.2(12) . . ?
C18 C22 Co2 68.8(7) . . ?
C18 C22 C31 127.3(13) . . ?
C31 C22 Co2 137.3(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C1 C2 Co1 67.6(8) . . ?
C1 C2 C3 105.3(13) . . ?
C1 C2 C6 121.6(12) . . ?
C3 C2 Co1 69.3(7) . . ?
C3 C2 C6 132.9(12) . . ?
C6 C2 Co1 131.3(11) . . ?
C3 C10 C12 109.4(11) . . ?
C3 C10 C13 103.6(12) . . ?
C12 C10 C13 104.3(12) . . ?
C11 C10 C3 119.2(13) . . ?
C11 C10 C12 108.8(12) . . ?
C11 C10 C13 110.5(13) . . ?
C1 C5 Co1 69.1(9) . . ?
C1 C5 C14 127.9(12) . . ?
C4 C5 Co1 69.5(9) . . ?
C4 C5 C1 105.9(13) . . ?
C4 C5 C14 125.4(13) . . ?
C14 C5 Co1 133.7(10) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C5 C14 C17 110.9(12) . . ?
C15 C14 C5 109.4(12) . . ?
C15 C14 C17 108.3(12) . . ?
C16 C14 C5 108.5(12) . . ?
C16 C14 C15 109.7(12) . . ?
C16 C14 C17 110.2(13) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl2 C36 H36A 109.0 . . ?
Cl2 C36 H36B 109.0 . . ?
Cl1 C36 Cl2 112.9(11) . . ?
Cl1 C36 H36A 109.0 . . ?
Cl1 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
Cl3 C35 Cl4A 109.8(9) . . ?
Cl3 C35 H35A 109.7 . . ?
Cl3 C35 H35B 109.7 . . ?
Cl3 C35 H35C 103.3 . . ?
Cl3 C35 H35D 103.3 . . ?
Cl4A C35 H35A 109.7 . . ?
Cl4A C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
H35C C35 H35D 105.2 . . ?
Cl4B C35 Cl3 135.4(12) . . ?
Cl4B C35 H35C 103.3 . . ?
Cl4B C35 H35D 103.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 C20 C21 C22 -63.5(9) . . . . ?
Co2 C20 C19 C18 59.1(8) . . . . ?
Co2 C20 C19 C23 -133.4(14) . . . . ?
Co2 C20 C27 C30 -42.8(16) . . . . ?
Co2 C20 C27 C29 -160.7(10) . . . . ?
Co2 C20 C27 C28 79.4(15) . . . . ?
Co2 C21 C22 C18 -58.5(8) . . . . ?
Co2 C21 C22 C31 132.8(13) . . . . ?
Co2 C18 C19 C20 -59.5(8) . . . . ?
Co2 C18 C19 C23 131.2(11) . . . . ?
Co2 C18 C22 C21 57.5(8) . . . . ?
Co2 C18 C22 C31 -134.0(13) . . . . ?
Co2 C19 C23 C26 -162.9(11) . . . . ?
Co2 C19 C23 C24 80.0(16) . . . . ?
Co2 C19 C23 C25 -41(2) . . . . ?
Co1 C1 C2 C3 -59.4(10) . . . . ?
Co1 C1 C2 C6 125.8(14) . . . . ?
Co1 C1 C5 C4 60.1(10) . . . . ?
Co1 C1 C5 C14 -129.8(15) . . . . ?
Co1 C3 C4 C5 -61.4(11) . . . . ?
Co1 C3 C2 C1 58.3(9) . . . . ?
Co1 C3 C2 C6 -127.7(17) . . . . ?
Co1 C3 C10 C12 -52.0(19) . . . . ?
Co1 C3 C10 C11 74.1(18) . . . . ?
Co1 C3 C10 C13 -162.7(12) . . . . ?
Co1 C4 C5 C1 -59.8(10) . . . . ?
Co1 C4 C5 C14 129.8(14) . . . . ?
Co1 C5 C14 C15 -95.5(15) . . . . ?
Co1 C5 C14 C17 23.9(19) . . . . ?
Co1 C5 C14 C16 144.9(12) . . . . ?
C20 C21 C22 Co2 63.0(9) . . . . ?
C20 C21 C22 C18 4.5(14) . . . . ?
C20 C21 C22 C31 -164.1(12) . . . . ?
C20 C19 C23 C26 -58.6(18) . . . . ?
C20 C19 C23 C24 -175.7(12) . . . . ?
C20 C19 C23 C25 63.7(19) . . . . ?
C21 C20 C19 Co2 -58.9(8) . . . . ?
C21 C20 C19 C18 0.2(13) . . . . ?
C21 C20 C19 C23 167.7(13) . . . . ?
C21 C20 C27 C30 42.3(15) . . . . ?
C21 C20 C27 C29 -75.6(14) . . . . ?
C21 C20 C27 C28 164.5(11) . . . . ?
C1 C5 C14 C15 1(2) . . . . ?
C1 C5 C14 C17 120.7(16) . . . . ?
C1 C5 C14 C16 -118.2(16) . . . . ?
C18 C19 C23 C26 107.5(14) . . . . ?
C18 C19 C23 C24 -9.6(16) . . . . ?
C18 C19 C23 C25 -130.2(13) . . . . ?
C19 C20 C21 Co2 60.5(8) . . . . ?
C19 C20 C21 C22 -2.9(14) . . . . ?
C19 C20 C27 C30 -149.9(13) . . . . ?
C19 C20 C27 C29 92.2(17) . . . . ?
C19 C20 C27 C28 -28(2) . . . . ?
C19 C18 C22 Co2 -61.8(9) . . . . ?
C19 C18 C22 C21 -4.3(14) . . . . ?
C19 C18 C22 C31 164.2(12) . . . . ?
C3 C4 C5 Co1 61.5(11) . . . . ?
C3 C4 C5 C1 1.7(17) . . . . ?
C3 C4 C5 C14 -168.7(13) . . . . ?
C33 C31 C22 Co2 165.4(11) . . . . ?
C33 C31 C22 C21 70.6(16) . . . . ?
C33 C31 C22 C18 -95.6(16) . . . . ?
C4 C3 C2 Co1 -59.8(10) . . . . ?
C4 C3 C2 C1 -1.5(16) . . . . ?
C4 C3 C2 C6 172.5(15) . . . . ?
C4 C3 C10 C12 35.4(18) . . . . ?
C4 C3 C10 C11 161.5(14) . . . . ?
C4 C3 C10 C13 -75.3(16) . . . . ?
C4 C5 C14 C15 169.5(14) . . . . ?
C4 C5 C14 C17 -71.1(18) . . . . ?
C4 C5 C14 C16 50.0(19) . . . . ?
C27 C20 C21 Co2 -128.2(10) . . . . ?
C27 C20 C21 C22 168.3(11) . . . . ?
C27 C20 C19 Co2 132.2(15) . . . . ?
C27 C20 C19 C18 -168.7(13) . . . . ?
C27 C20 C19 C23 -1(2) . . . . ?
C34 C31 C22 Co2 47.4(19) . . . . ?
C34 C31 C22 C21 -47.5(18) . . . . ?
C34 C31 C22 C18 146.3(13) . . . . ?
C32 C31 C22 Co2 -77.8(17) . . . . ?
C32 C31 C22 C21 -172.6(12) . . . . ?
C32 C31 C22 C18 21.2(18) . . . . ?
C9 C6 C2 Co1 85.1(16) . . . . ?
C9 C6 C2 C1 -2(2) . . . . ?
C9 C6 C2 C3 -174.8(15) . . . . ?
C22 C18 C19 Co2 62.1(9) . . . . ?
C22 C18 C19 C20 2.6(13) . . . . ?
C22 C18 C19 C23 -166.8(11) . . . . ?
C7 C6 C2 Co1 -158.9(11) . . . . ?
C7 C6 C2 C1 114.3(15) . . . . ?
C7 C6 C2 C3 -59(2) . . . . ?
C2 C1 C5 Co1 -62.8(10) . . . . ?
C2 C1 C5 C4 -2.6(16) . . . . ?
C2 C1 C5 C14 167.4(14) . . . . ?
C2 C3 C4 Co1 61.2(10) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C2 C3 C10 C12 -158.4(16) . . . . ?
C2 C3 C10 C11 -32(2) . . . . ?
C2 C3 C10 C13 91(2) . . . . ?
C10 C3 C4 Co1 -129.3(12) . . . . ?
C10 C3 C4 C5 169.4(13) . . . . ?
C10 C3 C2 Co1 132.9(18) . . . . ?
C10 C3 C2 C1 -168.8(15) . . . . ?
C10 C3 C2 C6 5(3) . . . . ?
C5 C1 C2 Co1 62.0(10) . . . . ?
C5 C1 C2 C3 2.5(16) . . . . ?
C5 C1 C2 C6 -172.3(13) . . . . ?
C8 C6 C2 Co1 -32.5(17) . . . . ?
C8 C6 C2 C1 -119.3(15) . . . . ?
C8 C6 C2 C3 68(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1028577'
_audit_update_record             
;
2014-10-10 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H87 As12 Co3'
_chemical_formula_sum            'C51 H87 As12 Co3'
_chemical_formula_weight         1776.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H87 As12 Co3'
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'
As As -0.9300 1.0051 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.9202(3)
_cell_length_b                   15.78990(10)
_cell_length_c                   29.9375(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.7520(10)
_cell_angle_gamma                90
_cell_volume                     12607.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15200
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      70.3717
_cell_measurement_theta_min      3.0701
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.346
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6960
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a saturated hexane solution at -25 degree celsius.'
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.0352
_exptl_crystal_size_min          0.0066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38088
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.494
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00  -55.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814 -159.0000   95.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   30.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814   77.0000  -60.0000 184

#__ type_ start__ end____ width___ exp.time_
  3 omega -108.00  -17.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -37.0000  -30.0000 182

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   73.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179  -45.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00  118.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179 -125.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00   52.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179  -30.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  107.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179  -94.0000    0.0000 132

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00   67.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179  -30.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00   75.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179  -45.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00   65.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179    0.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  157.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179    0.0000  -60.0000 148

#__ type_ start__ end____ width___ exp.time_
 12 omega   28.00   65.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179  -30.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -11.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000 -180.0000 208

#__ type_ start__ end____ width___ exp.time_
 14 omega -115.00  -11.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000  -90.0000 208

#__ type_ start__ end____ width___ exp.time_
 15 omega -115.00  -11.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0814  -57.0000   90.0000 208

#__ type_ start__ end____ width___ exp.time_
 16 omega   73.00   98.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179   45.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.00  147.50   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5179   45.0000  120.0000 149
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0558585000
_diffrn_orient_matrix_UB_12      0.0249467000
_diffrn_orient_matrix_UB_13      0.0205638000
_diffrn_orient_matrix_UB_21      -0.0040968000
_diffrn_orient_matrix_UB_22      0.0238318000
_diffrn_orient_matrix_UB_23      -0.0512827000
_diffrn_orient_matrix_UB_31      -0.0141927000
_diffrn_orient_matrix_UB_32      0.0912408000
_diffrn_orient_matrix_UB_33      0.0078313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10045
_reflns_number_total             11768
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+1.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C18(H18), C20(H20), C35(H35), C37(H37)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37079(13) 0.4894(2) 0.34267(11) 0.0215(7) Uani 1 1 d . . . . .
H1 H 0.3422 0.4590 0.3243 0.026 Uiso 1 1 calc R . . . .
C2 C 0.41999(13) 0.4680(2) 0.34723(11) 0.0226(7) Uani 1 1 d . . . . .
C3 C 0.45116(13) 0.5323(2) 0.37633(11) 0.0210(7) Uani 1 1 d . . . . .
H3 H 0.4856 0.5354 0.3846 0.025 Uiso 1 1 calc R . . . .
C4 C 0.42287(12) 0.5921(2) 0.39153(11) 0.0191(7) Uani 1 1 d . . . . .
C5 C 0.37079(12) 0.5641(2) 0.37013(11) 0.0205(7) Uani 1 1 d . . . . .
C6 C 0.43737(15) 0.3853(2) 0.33293(13) 0.0304(8) Uani 1 1 d . . . . .
C7 C 0.39351(17) 0.3360(3) 0.29667(16) 0.0395(10) Uani 1 1 d . . . . .
H7A H 0.4049 0.2812 0.2914 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.3803 0.3663 0.2666 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.3678 0.3294 0.3092 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.47769(14) 0.3982(3) 0.31228(14) 0.0317(8) Uani 1 1 d . . . . .
H8A H 0.5044 0.4320 0.3343 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.4633 0.4265 0.2816 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.4907 0.3442 0.3080 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.4605(2) 0.3332(3) 0.37970(16) 0.0592(16) Uani 1 1 d . . . . .
H9A H 0.4731 0.2807 0.3728 0.089 Uiso 1 1 calc GR . . . .
H9B H 0.4354 0.3217 0.3925 0.089 Uiso 1 1 calc GR . . . .
H9C H 0.4875 0.3645 0.4031 0.089 Uiso 1 1 calc GR . . . .
C10 C 0.45220(13) 0.6573(2) 0.43067(11) 0.0238(7) Uani 1 1 d . . . . .
C11 C 0.42329(15) 0.7337(3) 0.43766(13) 0.0330(9) Uani 1 1 d . . . . .
H11A H 0.4109 0.7666 0.4084 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.4452 0.7680 0.4637 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.3956 0.7146 0.4452 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.47426(17) 0.6081(3) 0.47879(12) 0.0386(10) Uani 1 1 d . . . . .
H12A H 0.4942 0.6456 0.5042 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.4949 0.5627 0.4757 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.4475 0.5853 0.4865 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.49656(13) 0.6932(2) 0.42021(13) 0.0286(8) Uani 1 1 d . . . . .
H13A H 0.4841 0.7211 0.3893 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.5185 0.6478 0.4198 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.5147 0.7331 0.4450 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.32361(13) 0.5896(2) 0.37837(12) 0.0258(7) Uani 1 1 d . . . . .
C15 C 0.30638(14) 0.6821(3) 0.36570(14) 0.0322(8) Uani 1 1 d . . . . .
H15A H 0.3341 0.7196 0.3814 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.2799 0.6945 0.3765 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.2944 0.6899 0.3313 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.27872(13) 0.5343(3) 0.34712(14) 0.0332(9) Uani 1 1 d . . . . .
H16A H 0.2735 0.5404 0.3136 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.2492 0.5521 0.3518 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.2856 0.4761 0.3565 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.33285(15) 0.5697(3) 0.43145(13) 0.0346(9) Uani 1 1 d . . . . .
H17A H 0.3425 0.5114 0.4382 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.3027 0.5797 0.4368 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.3591 0.6055 0.4524 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.29700(12) 0.5191(2) 0.13441(11) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.3100 0.4656 0.1451 0.024 Uiso 1 1 calc R . . . .
C19 C 0.31301(12) 0.5714(2) 0.10510(11) 0.0198(7) Uani 1 1 d . . . . .
C20 C 0.28481(12) 0.6467(2) 0.09964(11) 0.0202(7) Uani 1 1 d . . . . .
H20 H 0.2885 0.6941 0.0829 0.024 Uiso 1 1 calc R . . . .
C21 C 0.24972(12) 0.6416(2) 0.12296(11) 0.0226(7) Uani 1 1 d . . . . .
C22 C 0.25790(12) 0.5585(2) 0.14587(11) 0.0212(7) Uani 1 1 d . . . . .
C23 C 0.34725(12) 0.5467(2) 0.07956(11) 0.0209(7) Uani 1 1 d . . . . .
C24 C 0.34932(14) 0.6163(2) 0.04493(12) 0.0288(8) Uani 1 1 d . . . . .
H24A H 0.3161 0.6274 0.0216 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.3703 0.5982 0.0285 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.3629 0.6670 0.0629 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.40046(12) 0.5260(2) 0.11558(12) 0.0240(7) Uani 1 1 d . . . . .
H25A H 0.4154 0.5757 0.1339 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.4203 0.5071 0.0982 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.3990 0.4821 0.1372 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.32526(14) 0.4669(2) 0.04918(12) 0.0282(8) Uani 1 1 d . . . . .
H26A H 0.3204 0.4238 0.0695 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.3480 0.4466 0.0353 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.2937 0.4805 0.0238 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.20993(13) 0.7109(3) 0.11501(13) 0.0286(8) Uani 1 1 d . . . . .
C28 C 0.21627(15) 0.7814(3) 0.08226(14) 0.0361(9) Uani 1 1 d . . . . .
H28A H 0.2489 0.8065 0.0975 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.1910 0.8239 0.0773 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.2129 0.7577 0.0516 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.15704(14) 0.6735(3) 0.08713(16) 0.0413(10) Uani 1 1 d . . . . .
H29A H 0.1326 0.7180 0.0794 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.1498 0.6319 0.1069 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.1559 0.6474 0.0578 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.21349(15) 0.7538(3) 0.16197(15) 0.0368(9) Uani 1 1 d . . . . .
H30A H 0.2458 0.7800 0.1772 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.2091 0.7122 0.1834 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.1878 0.7961 0.1549 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.22892(13) 0.5042(2) 0.16918(12) 0.0283(8) Uani 1 1 d . . . . .
C32 C 0.20163(14) 0.5517(3) 0.19667(13) 0.0332(9) Uani 1 1 d . . . . .
H32A H 0.2256 0.5831 0.2229 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.1847 0.5117 0.2093 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.1776 0.5900 0.1750 0.050 Uiso 1 1 calc GR . . . .
C33 C 0.18985(15) 0.4518(3) 0.12821(14) 0.0362(9) Uani 1 1 d . . . . .
H33A H 0.1709 0.4175 0.1415 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.2068 0.4160 0.1135 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.1677 0.4894 0.1043 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.26405(14) 0.4400(3) 0.20544(13) 0.0323(9) Uani 1 1 d . . . . .
H34A H 0.2906 0.4698 0.2302 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.2780 0.4025 0.1887 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.2453 0.4077 0.2199 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.41720(12) 1.0621(2) 0.06302(12) 0.0228(7) Uani 1 1 d . . . . .
H35 H 0.4103 1.0356 0.0334 0.027 Uiso 1 1 calc R . . . .
C36 C 0.46459(12) 1.0602(2) 0.10234(11) 0.0208(7) Uani 1 1 d . . . . .
C37 C 0.45766(12) 1.1046(2) 0.14024(12) 0.0208(7) Uani 1 1 d . . . . .
H37 H 0.4824 1.1119 0.1710 0.025 Uiso 1 1 calc R . . . .
C38 C 0.40736(13) 1.1370(2) 0.12510(12) 0.0229(7) Uani 1 1 d . . . . .
C39 C 0.38147(12) 1.1099(2) 0.07487(12) 0.0238(7) Uani 1 1 d . . . . .
C40 C 0.51325(13) 1.0326(2) 0.09871(12) 0.0260(8) Uani 1 1 d . . . . .
C41 C 0.52297(15) 1.0948(3) 0.06390(14) 0.0343(9) Uani 1 1 d . . . . .
H41A H 0.4962 1.0910 0.0326 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.5541 1.0809 0.0613 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.5247 1.1514 0.0761 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.55762(13) 1.0368(3) 0.14797(14) 0.0352(9) Uani 1 1 d . . . . .
H42A H 0.5605 1.0932 0.1607 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.5880 1.0219 0.1439 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.5521 0.9978 0.1700 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.50983(15) 0.9424(3) 0.07785(15) 0.0352(9) Uani 1 1 d . . . . .
H43A H 0.5080 0.9020 0.1011 0.053 Uiso 1 1 calc GR . . . .
H43B H 0.5390 0.9312 0.0709 0.053 Uiso 1 1 calc GR . . . .
H43C H 0.4804 0.9379 0.0486 0.053 Uiso 1 1 calc GR . . . .
C44 C 0.39275(15) 1.1976(2) 0.15741(15) 0.0327(9) Uani 1 1 d . . . . .
C45 C 0.38406(17) 1.2861(3) 0.13387(19) 0.0474(11) Uani 1 1 d . . . . .
H45A H 0.4125 1.3016 0.1266 0.071 Uiso 1 1 calc GR . . . .
H45B H 0.3798 1.3267 0.1558 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.3545 1.2850 0.1045 0.071 Uiso 1 1 calc GR . . . .
C46 C 0.43641(16) 1.2065(3) 0.20683(15) 0.0398(10) Uani 1 1 d . . . . .
H46A H 0.4659 1.2247 0.2022 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.4427 1.1529 0.2232 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.4279 1.2477 0.2260 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.34688(16) 1.1712(3) 0.16818(17) 0.0404(10) Uani 1 1 d . . . . .
H47A H 0.3382 1.2161 0.1851 0.061 Uiso 1 1 calc GR . . . .
H47B H 0.3548 1.1211 0.1879 0.061 Uiso 1 1 calc GR . . . .
H47C H 0.3191 1.1599 0.1383 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.33203(14) 1.1341(3) 0.03331(14) 0.0366(10) Uani 1 1 d . . . . .
C49 C 0.34437(17) 1.2106(4) 0.0079(2) 0.0626(17) Uani 1 1 d . . . . .
H49A H 0.3145 1.2292 -0.0183 0.094 Uiso 1 1 calc GR . . . .
H49B H 0.3690 1.1944 -0.0047 0.094 Uiso 1 1 calc GR . . . .
H49C H 0.3573 1.2560 0.0307 0.094 Uiso 1 1 calc GR . . . .
C50 C 0.28794(14) 1.1573(3) 0.04692(16) 0.0402(10) Uani 1 1 d . . . . .
H50A H 0.2803 1.1104 0.0634 0.060 Uiso 1 1 calc GR . . . .
H50B H 0.2592 1.1701 0.0181 0.060 Uiso 1 1 calc GR . . . .
H50C H 0.2965 1.2058 0.0679 0.060 Uiso 1 1 calc GR . . . .
C51 C 0.31410(15) 1.0607(3) -0.00345(14) 0.0463(12) Uani 1 1 d . . . . .
H51A H 0.3075 1.0117 0.0122 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.3397 1.0476 -0.0154 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.2840 1.0771 -0.0300 0.069 Uiso 1 1 calc GR . . . .
Co1 Co 0.39878(2) 0.58955(3) 0.31537(2) 0.01619(11) Uani 1 1 d . . . . .
Co2 Co 0.32602(2) 0.62927(3) 0.17374(2) 0.01580(11) Uani 1 1 d . . . . .
Co3 Co 0.40847(2) 1.00386(3) 0.12163(2) 0.01668(11) Uani 1 1 d . . . . .
As1 As 0.38749(2) 0.54571(2) 0.23259(2) 0.01710(7) Uani 1 1 d . . . . .
As2 As 0.32328(2) 0.64744(2) 0.25096(2) 0.01882(8) Uani 1 1 d . . . . .
As3 As 0.46233(2) 0.61676(2) 0.28235(2) 0.02052(8) Uani 1 1 d . . . . .
As4 As 0.38467(2) 0.74104(2) 0.30394(2) 0.02270(8) Uani 1 1 d . . . . .
As5 As 0.44195(2) 0.76420(2) 0.26318(2) 0.02477(9) Uani 1 1 d . . . . .
As6 As 0.37453(2) 0.74590(2) 0.18400(2) 0.01775(8) Uani 1 1 d . . . . .
As7 As 0.42552(2) 0.77161(2) 0.13711(2) 0.02303(8) Uani 1 1 d . . . . .
As8 As 0.46791(2) 0.90040(2) 0.17432(2) 0.02572(9) Uani 1 1 d . . . . .
As9 As 0.41474(2) 0.97239(2) 0.20410(2) 0.02764(9) Uani 1 1 d . . . . .
As10 As 0.34004(2) 0.88663(2) 0.18625(2) 0.02539(9) Uani 1 1 d . . . . .
As11 As 0.32558(2) 0.94646(2) 0.10722(2) 0.02312(8) Uani 1 1 d . . . . .
As12 As 0.37779(2) 0.87344(2) 0.07586(2) 0.02308(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.417(5) . ?
C1 C5 1.437(5) . ?
C1 Co1 2.082(3) . ?
C2 C3 1.412(5) . ?
C2 C6 1.519(5) . ?
C2 Co1 2.126(3) . ?
C3 C4 1.434(5) . ?
C3 Co1 2.075(3) . ?
C4 C5 1.459(5) . ?
C4 C10 1.544(5) . ?
C4 Co1 2.111(3) . ?
C5 C14 1.532(5) . ?
C5 Co1 2.128(3) . ?
C6 C7 1.526(6) . ?
C6 C8 1.530(5) . ?
C6 C9 1.537(5) . ?
C10 C11 1.527(5) . ?
C10 C12 1.541(5) . ?
C10 C13 1.541(5) . ?
C14 C15 1.543(5) . ?
C14 C16 1.544(5) . ?
C14 C17 1.538(5) . ?
C18 C19 1.407(5) . ?
C18 C22 1.444(5) . ?
C18 Co2 2.086(3) . ?
C19 C20 1.415(5) . ?
C19 C23 1.517(5) . ?
C19 Co2 2.145(3) . ?
C20 C21 1.439(5) . ?
C20 Co2 2.091(3) . ?
C21 C22 1.456(5) . ?
C21 C27 1.539(5) . ?
C21 Co2 2.150(3) . ?
C22 C31 1.542(5) . ?
C22 Co2 2.134(3) . ?
C23 C24 1.527(5) . ?
C23 C25 1.535(4) . ?
C23 C26 1.541(5) . ?
C27 C28 1.540(5) . ?
C27 C29 1.549(5) . ?
C27 C30 1.528(5) . ?
C31 C32 1.538(6) . ?
C31 C33 1.547(5) . ?
C31 C34 1.545(5) . ?
C35 C36 1.420(4) . ?
C35 C39 1.431(5) . ?
C35 Co3 2.081(3) . ?
C36 C37 1.412(5) . ?
C36 C40 1.517(5) . ?
C36 Co3 2.118(3) . ?
C37 C38 1.440(5) . ?
C37 Co3 2.062(3) . ?
C38 C39 1.461(5) . ?
C38 C44 1.531(5) . ?
C38 Co3 2.106(3) . ?
C39 C48 1.537(5) . ?
C39 Co3 2.128(3) . ?
C40 C41 1.535(5) . ?
C40 C42 1.537(5) . ?
C40 C43 1.542(5) . ?
C44 C45 1.541(5) . ?
C44 C46 1.536(6) . ?
C44 C47 1.539(5) . ?
C48 C49 1.542(6) . ?
C48 C50 1.525(6) . ?
C48 C51 1.544(7) . ?
Co1 As1 2.4702(6) . ?
Co1 As2 2.4627(6) . ?
Co1 As3 2.4383(6) . ?
Co1 As4 2.4284(6) . ?
Co2 As1 2.3628(6) . ?
Co2 As2 2.3610(6) . ?
Co2 As6 2.2628(6) . ?
Co3 As8 2.4525(6) . ?
Co3 As9 2.4554(6) . ?
Co3 As11 2.4402(6) . ?
Co3 As12 2.4423(6) . ?
As1 As2 2.6684(5) . ?
As1 As3 2.3809(5) . ?
As2 As4 2.3821(5) . ?
As3 As5 2.4156(5) . ?
As4 As5 2.4350(6) . ?
As5 As6 2.4352(4) . ?
As6 As7 2.4312(5) . ?
As6 As10 2.4472(5) . ?
As7 As8 2.4130(5) . ?
As7 As12 2.4282(5) . ?
As8 As9 2.3478(6) . ?
As9 As10 2.4277(6) . ?
As10 As11 2.4288(5) . ?
As11 As12 2.3638(6) . ?

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
C2 C1 C5 111.3(3) . . ?
C2 C1 Co1 72.0(2) . . ?
C5 C1 Co1 71.79(19) . . ?
C1 C2 C6 127.4(3) . . ?
C1 C2 Co1 68.67(19) . . ?
C3 C2 C1 105.4(3) . . ?
C3 C2 C6 126.1(3) . . ?
C3 C2 Co1 68.42(19) . . ?
C6 C2 Co1 136.0(2) . . ?
C2 C3 C4 111.3(3) . . ?
C2 C3 Co1 72.31(18) . . ?
C4 C3 Co1 71.33(18) . . ?
C3 C4 C5 106.3(3) . . ?
C3 C4 C10 117.8(3) . . ?
C3 C4 Co1 68.61(17) . . ?
C5 C4 C10 134.9(3) . . ?
C5 C4 Co1 70.52(17) . . ?
C10 C4 Co1 133.4(2) . . ?
C1 C5 C4 105.7(3) . . ?
C1 C5 C14 120.4(3) . . ?
C1 C5 Co1 68.31(18) . . ?
C4 C5 C14 133.0(3) . . ?
C4 C5 Co1 69.23(18) . . ?
C14 C5 Co1 134.6(2) . . ?
C2 C6 C7 111.4(3) . . ?
C2 C6 C8 112.7(3) . . ?
C2 C6 C9 106.2(3) . . ?
C7 C6 C8 109.5(3) . . ?
C7 C6 C9 108.9(4) . . ?
C8 C6 C9 108.0(4) . . ?
C11 C10 C4 117.5(3) . . ?
C11 C10 C12 108.7(3) . . ?
C11 C10 C13 106.3(3) . . ?
C12 C10 C4 106.3(3) . . ?
C12 C10 C13 107.4(3) . . ?
C13 C10 C4 110.3(3) . . ?
C5 C14 C15 115.6(3) . . ?
C5 C14 C16 110.3(3) . . ?
C5 C14 C17 107.6(3) . . ?
C15 C14 C16 105.7(3) . . ?
C17 C14 C15 111.0(3) . . ?
C17 C14 C16 106.3(3) . . ?
C19 C18 C22 111.8(3) . . ?
C19 C18 Co2 72.85(19) . . ?
C22 C18 Co2 71.80(19) . . ?
C18 C19 C20 104.5(3) . . ?
C18 C19 C23 126.9(3) . . ?
C18 C19 Co2 68.32(18) . . ?
C20 C19 C23 128.1(3) . . ?
C20 C19 Co2 68.44(18) . . ?
C23 C19 Co2 133.3(2) . . ?
C19 C20 C21 112.4(3) . . ?
C19 C20 Co2 72.56(17) . . ?
C21 C20 Co2 72.40(18) . . ?
C20 C21 C22 105.2(3) . . ?
C20 C21 C27 120.7(3) . . ?
C20 C21 Co2 67.96(17) . . ?
C22 C21 C27 133.6(3) . . ?
C22 C21 Co2 69.53(17) . . ?
C27 C21 Co2 132.5(2) . . ?
C18 C22 C21 106.0(3) . . ?
C18 C22 C31 118.7(3) . . ?
C18 C22 Co2 68.21(18) . . ?
C21 C22 C31 134.1(3) . . ?
C21 C22 Co2 70.73(18) . . ?
C31 C22 Co2 134.1(2) . . ?
C19 C23 C24 111.2(3) . . ?
C19 C23 C25 111.9(3) . . ?
C19 C23 C26 107.9(3) . . ?
C24 C23 C25 109.8(3) . . ?
C24 C23 C26 107.6(3) . . ?
C25 C23 C26 108.2(3) . . ?
C21 C27 C28 110.3(3) . . ?
C21 C27 C29 109.6(3) . . ?
C28 C27 C29 105.6(3) . . ?
C30 C27 C21 113.1(3) . . ?
C30 C27 C28 106.5(3) . . ?
C30 C27 C29 111.5(3) . . ?
C22 C31 C33 107.3(3) . . ?
C22 C31 C34 111.0(3) . . ?
C32 C31 C22 116.9(3) . . ?
C32 C31 C33 108.5(3) . . ?
C32 C31 C34 106.2(3) . . ?
C34 C31 C33 106.6(3) . . ?
C36 C35 C39 111.3(3) . . ?
C36 C35 Co3 71.64(19) . . ?
C39 C35 Co3 71.90(18) . . ?
C35 C36 C40 124.8(3) . . ?
C35 C36 Co3 68.82(19) . . ?
C37 C36 C35 105.3(3) . . ?
C37 C36 C40 128.6(3) . . ?
C37 C36 Co3 68.12(19) . . ?
C40 C36 Co3 136.8(2) . . ?
C36 C37 C38 111.3(3) . . ?
C36 C37 Co3 72.42(19) . . ?
C38 C37 Co3 71.44(19) . . ?
C37 C38 C39 105.8(3) . . ?
C37 C38 C44 121.0(3) . . ?
C37 C38 Co3 68.14(19) . . ?
C39 C38 C44 132.6(3) . . ?
C39 C38 Co3 70.62(19) . . ?
C44 C38 Co3 131.9(2) . . ?
C35 C39 C38 106.1(3) . . ?
C35 C39 C48 117.8(3) . . ?
C35 C39 Co3 68.36(18) . . ?
C38 C39 C48 134.9(4) . . ?
C38 C39 Co3 69.01(18) . . ?
C48 C39 Co3 135.9(3) . . ?
C36 C40 C41 106.4(3) . . ?
C36 C40 C42 111.8(3) . . ?
C36 C40 C43 112.3(3) . . ?
C41 C40 C42 108.6(3) . . ?
C41 C40 C43 108.4(3) . . ?
C42 C40 C43 109.1(3) . . ?
C38 C44 C45 108.3(3) . . ?
C38 C44 C46 109.9(3) . . ?
C38 C44 C47 115.7(3) . . ?
C46 C44 C45 106.6(3) . . ?
C46 C44 C47 106.1(3) . . ?
C47 C44 C45 109.9(3) . . ?
C39 C48 C49 105.9(3) . . ?
C39 C48 C51 109.9(3) . . ?
C49 C48 C51 108.3(4) . . ?
C50 C48 C39 117.1(3) . . ?
C50 C48 C49 108.8(4) . . ?
C50 C48 C51 106.6(3) . . ?
C1 Co1 C2 39.33(14) . . ?
C1 Co1 C4 66.82(13) . . ?
C1 Co1 C5 39.90(13) . . ?
C1 Co1 As1 105.08(9) . . ?
C1 Co1 As2 103.17(9) . . ?
C1 Co1 As3 139.58(10) . . ?
C1 Co1 As4 137.22(10) . . ?
C2 Co1 C5 67.26(13) . . ?
C2 Co1 As1 95.75(9) . . ?
C2 Co1 As2 134.51(10) . . ?
C2 Co1 As3 102.07(10) . . ?
C2 Co1 As4 163.02(9) . . ?
C3 Co1 C1 65.55(13) . . ?
C3 Co1 C2 39.27(13) . . ?
C3 Co1 C4 40.06(13) . . ?
C3 Co1 C5 66.80(13) . . ?
C3 Co1 As1 121.90(10) . . ?
C3 Co1 As2 167.21(10) . . ?
C3 Co1 As3 91.43(10) . . ?
C3 Co1 As4 125.39(10) . . ?
C4 Co1 C2 67.36(12) . . ?
C4 Co1 C5 40.25(13) . . ?
C4 Co1 As1 161.66(9) . . ?
C4 Co1 As2 131.38(9) . . ?
C4 Co1 As3 116.67(9) . . ?
C4 Co1 As4 95.80(9) . . ?
C5 Co1 As1 141.04(9) . . ?
C5 Co1 As2 100.79(9) . . ?
C5 Co1 As3 156.40(9) . . ?
C5 Co1 As4 101.64(10) . . ?
As2 Co1 As1 65.495(17) . . ?
As3 Co1 As1 58.027(16) . . ?
As3 Co1 As2 101.31(2) . . ?
As4 Co1 As1 100.65(2) . . ?
As4 Co1 As2 58.286(16) . . ?
As4 Co1 As3 83.17(2) . . ?
C18 Co2 C19 38.82(13) . . ?
C18 Co2 C20 64.59(13) . . ?
C18 Co2 C21 66.26(13) . . ?
C18 Co2 C22 39.99(13) . . ?
C18 Co2 As1 88.72(9) . . ?
C18 Co2 As2 119.70(9) . . ?
C18 Co2 As6 148.01(10) . . ?
C19 Co2 C21 67.01(13) . . ?
C19 Co2 As1 106.21(9) . . ?
C19 Co2 As2 158.42(9) . . ?
C19 Co2 As6 110.27(9) . . ?
C20 Co2 C19 38.99(13) . . ?
C20 Co2 C21 39.64(13) . . ?
C20 Co2 C22 65.96(13) . . ?
C20 Co2 As1 145.11(10) . . ?
C20 Co2 As2 143.28(10) . . ?
C20 Co2 As6 96.09(10) . . ?
C21 Co2 As1 148.01(10) . . ?
C21 Co2 As2 105.51(9) . . ?
C21 Co2 As6 115.80(10) . . ?
C22 Co2 C19 66.99(12) . . ?
C22 Co2 C21 39.74(13) . . ?
C22 Co2 As1 108.29(9) . . ?
C22 Co2 As2 94.07(9) . . ?
C22 Co2 As6 155.40(10) . . ?
As2 Co2 As1 68.789(18) . . ?
As6 Co2 As1 96.04(2) . . ?
As6 Co2 As2 91.27(2) . . ?
C35 Co3 C36 39.53(12) . . ?
C35 Co3 C38 67.03(14) . . ?
C35 Co3 C39 39.73(14) . . ?
C35 Co3 As8 123.58(10) . . ?
C35 Co3 As9 162.06(10) . . ?
C35 Co3 As11 116.51(9) . . ?
C35 Co3 As12 92.04(10) . . ?
C36 Co3 C39 67.35(12) . . ?
C36 Co3 As8 92.00(9) . . ?
C36 Co3 As9 126.36(9) . . ?
C36 Co3 As11 155.79(9) . . ?
C36 Co3 As12 110.60(9) . . ?
C37 Co3 C35 65.86(13) . . ?
C37 Co3 C36 39.46(13) . . ?
C37 Co3 C38 40.42(13) . . ?
C37 Co3 C39 67.06(13) . . ?
C37 Co3 As8 95.81(9) . . ?
C37 Co3 As9 96.28(9) . . ?
C37 Co3 As11 149.58(10) . . ?
C37 Co3 As12 149.88(10) . . ?
C38 Co3 C36 67.78(13) . . ?
C38 Co3 C39 40.37(14) . . ?
C38 Co3 As8 130.81(10) . . ?
C38 Co3 As9 98.56(10) . . ?
C38 Co3 As11 110.29(10) . . ?
C38 Co3 As12 149.35(10) . . ?
C39 Co3 As8 159.22(9) . . ?
C39 Co3 As9 133.34(10) . . ?
C39 Co3 As11 95.19(9) . . ?
C39 Co3 As12 109.46(10) . . ?
As8 Co3 As9 57.158(18) . . ?
As11 Co3 As8 105.23(2) . . ?
As11 Co3 As9 77.76(2) . . ?
As11 Co3 As12 57.913(18) . . ?
As12 Co3 As8 79.13(2) . . ?
As12 Co3 As9 105.25(2) . . ?
Co1 As1 As2 57.117(16) . . ?
Co2 As1 Co1 111.16(2) . . ?
Co2 As1 As2 55.574(16) . . ?
Co2 As1 As3 116.30(2) . . ?
As3 As1 Co1 60.316(16) . . ?
As3 As1 As2 97.129(17) . . ?
Co1 As2 As1 57.388(16) . . ?
Co2 As2 Co1 111.49(2) . . ?
Co2 As2 As1 55.637(16) . . ?
Co2 As2 As4 115.38(2) . . ?
As4 As2 Co1 60.136(17) . . ?
As4 As2 As1 96.418(17) . . ?
As1 As3 Co1 61.657(16) . . ?
As1 As3 As5 103.078(17) . . ?
As5 As3 Co1 96.50(2) . . ?
Co1 As4 As5 96.25(2) . . ?
As2 As4 Co1 61.578(17) . . ?
As2 As4 As5 103.641(18) . . ?
As3 As5 As4 83.510(17) . . ?
As3 As5 As6 98.444(18) . . ?
As6 As5 As4 91.505(17) . . ?
Co2 As6 As5 116.72(2) . . ?
Co2 As6 As7 122.70(2) . . ?
Co2 As6 As10 120.32(2) . . ?
As5 As6 As10 92.686(18) . . ?
As7 As6 As5 96.092(18) . . ?
As7 As6 As10 102.063(18) . . ?
As8 As7 As6 100.810(19) . . ?
As8 As7 As12 80.182(17) . . ?
As12 As7 As6 104.592(19) . . ?
As7 As8 Co3 99.20(2) . . ?
As9 As8 Co3 61.484(18) . . ?
As9 As8 As7 107.03(2) . . ?
As8 As9 Co3 61.358(18) . . ?
As8 As9 As10 107.703(19) . . ?
As10 As9 Co3 100.26(2) . . ?
As9 As10 As6 100.085(19) . . ?
As9 As10 As11 78.507(17) . . ?
As11 As10 As6 104.173(19) . . ?
As10 As11 Co3 100.663(19) . . ?
As12 As11 Co3 61.090(18) . . ?
As12 As11 As10 107.541(19) . . ?
As7 As12 Co3 99.063(19) . . ?
As11 As12 Co3 60.997(18) . . ?
As11 As12 As7 106.672(19) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 10 1 0.0132 3.0000 10.0003 0.9992 0.4376 0.1748 0.8777
-12 -8 4 0.0214 -12.0000 -8.0003 4.0008 -0.7876 -0.3467 -0.5283
9 -9 -6 0.0183 8.9999 -9.0002 -5.9995 0.1548 0.0563 -0.9959
-10 9 7 0.0167 -9.9999 9.0002 6.9995 -0.1901 -0.1035 1.0179
-1 1 -17 0.0033 -1.0002 0.9999 -16.9995 -0.3805 0.8997 -0.0277
1 -1 17 0.0033 1.0002 -0.9999 16.9995 0.3805 -0.8997 0.0277

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
