# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1519554'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H44 Co2 O14'
_chemical_formula_weight         1395.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   41.909(13)
_cell_length_b                   24.156(7)
_cell_length_c                   11.898(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.829(5)
_cell_angle_gamma                90
_cell_volume                     11982(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9587
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      31.3

_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.86380
_diffrn_radiation_type           ?
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            38635
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         0.974
_diffrn_reflns_theta_max         25.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.912
_reflns_number_total             9917
_reflns_number_gt                7819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9917
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.1634
_refine_ls_wR_factor_ref         0.4674
_refine_ls_wR_factor_gt          0.4582
_refine_ls_goodness_of_fit_ref   3.086
_refine_ls_restrained_S_all      3.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16439(2) 0.48546(4) 0.50599(10) 0.0449(5) Uani 1 1 d . . . . .
O1 O 0.17469(13) 0.4631(3) 0.6719(6) 0.0715(18) Uani 1 1 d . . . . .
C1 C 0.01618(15) 0.0364(3) 0.2693(6) 0.0333(15) Uani 1 1 d . . . . .
C2 C 0.03334(14) 0.0911(3) 0.2945(6) 0.0336(16) Uani 1 1 d . . . . .
C3 C 0.0473(2) 0.1204(3) 0.2124(7) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.0465 0.1051 0.1404 0.079 Uiso 1 1 calc R U . . .
C4 C 0.0350(2) 0.1146(3) 0.3978(8) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.0257 0.0961 0.4548 0.076 Uiso 1 1 calc R U . . .
C5 C 0.0501(2) 0.1655(3) 0.4232(8) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.0506 0.1799 0.4958 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0625(2) 0.1716(4) 0.2314(8) 0.073(3) Uani 1 1 d . . . . .
H6 H 0.0712 0.1901 0.1730 0.087 Uiso 1 1 calc R U . . .
C7 C 0.06448(18) 0.1946(3) 0.3405(7) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.08044(19) 0.2484(3) 0.3654(7) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.0685(2) 0.2854(3) 0.4409(8) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.0499 0.2765 0.4734 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1073(2) 0.2633(3) 0.3142(8) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.1148 0.2402 0.2603 0.077 Uiso 1 1 calc R U . . .
C11 C 0.0841(2) 0.3357(4) 0.4687(8) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.0757 0.3599 0.5189 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1234(2) 0.3130(4) 0.3428(8) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.1419 0.3218 0.3092 0.083 Uiso 1 1 calc R U . . .
C13 C 0.1122(2) 0.3495(3) 0.4208(8) 0.059(2) Uani 1 1 d . . . . .
C14 C 0.1296(2) 0.4022(3) 0.4548(8) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.11728(14) 0.4360(2) 0.5193(6) 0.0683(18) Uani 1 1 d . . . . .
O3 O 0.15635(14) 0.4118(2) 0.4175(6) 0.0666(17) Uani 1 1 d . . . . .
C15 C 0.03314(14) -0.0132(2) 0.2895(6) 0.0303(15) Uani 1 1 d . . . . .
C16 C 0.06774(16) -0.0143(3) 0.3333(7) 0.0369(17) Uani 1 1 d . . . . .
C17 C 0.0911(2) -0.0040(8) 0.2640(10) 0.127(6) Uani 1 1 d . . . . .
H17 H 0.0851 0.0049 0.1888 0.153 Uiso 1 1 calc R U . . .
C18 C 0.0782(2) -0.0263(6) 0.4414(9) 0.089(4) Uani 1 1 d . . . . .
H18 H 0.0632 -0.0332 0.4923 0.107 Uiso 1 1 calc R U . . .
C19 C 0.1104(2) -0.0286(7) 0.4790(9) 0.114(6) Uani 1 1 d . . . . .
H19 H 0.1162 -0.0384 0.5539 0.136 Uiso 1 1 calc R U . . .
C20 C 0.1236(2) -0.0062(7) 0.3010(10) 0.123(6) Uani 1 1 d . . . . .
H20 H 0.1385 0.0000 0.2494 0.148 Uiso 1 1 calc R U . . .
C21 C 0.13446(17) -0.0171(4) 0.4118(8) 0.055(2) Uani 1 1 d . . . . .
C22 C 0.16919(19) -0.0167(4) 0.4545(9) 0.063(3) Uani 1 1 d . . . . .
C23 C 0.1917(2) -0.0016(6) 0.3858(9) 0.091(4) Uani 1 1 d . . . . .
H23 H 0.1848 0.0103 0.3130 0.109 Uiso 1 1 calc R U . . .
C24 C 0.1801(2) -0.0338(7) 0.5576(10) 0.105(4) Uani 1 1 d . . . . .
H24 H 0.1653 -0.0450 0.6062 0.126 Uiso 1 1 calc R U . . .
C25 C 0.2121(2) -0.0356(7) 0.5954(10) 0.111(5) Uani 1 1 d . . . . .
H25 H 0.2184 -0.0520 0.6648 0.133 Uiso 1 1 calc R U . . .
C26 C 0.2750(2) 0.5028(5) 0.5807(10) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.2603 0.4966 0.6329 0.100 Uiso 1 1 calc R U . . .
C27 C 0.26455(19) 0.5136(4) 0.4672(9) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.2301(2) 0.5104(4) 0.4253(10) 0.065(3) Uani 1 1 d . . . . .
O4 O 0.22329(18) 0.5123(6) 0.3234(8) 0.152(5) Uani 1 1 d . . . . .
O5 O 0.21072(13) 0.5041(3) 0.4978(6) 0.0640(17) Uani 1 1 d . . . . .
C29 C 0.01612(15) -0.0645(3) 0.2686(6) 0.0325(15) Uani 1 1 d . . . . .
C30 C 0.03375(15) -0.1186(3) 0.2918(6) 0.0364(17) Uani 1 1 d . . . . .
C31 C 0.0573(2) -0.1348(3) 0.2262(8) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.0620 -0.1129 0.1657 0.069 Uiso 1 1 calc R U . . .
C32 C 0.02665(18) -0.1527(3) 0.3799(7) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.0106 -0.1424 0.4243 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0432(2) -0.2017(3) 0.4025(8) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.0381 -0.2236 0.4622 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0741(2) -0.1839(3) 0.2504(8) 0.066(3) Uani 1 1 d . . . . .
H34 H 0.0904 -0.1935 0.2064 0.079 Uiso 1 1 calc R U . . .
C35 C 0.06740(18) -0.2192(3) 0.3385(7) 0.0463(19) Uani 1 1 d . . . . .
C36 C 0.08518(19) -0.2716(3) 0.3635(7) 0.051(2) Uani 1 1 d . . . . .
C37 C 0.0956(2) -0.3037(4) 0.2746(9) 0.071(3) Uani 1 1 d . . . . .
H37 H 0.0917 -0.2910 0.2007 0.086 Uiso 1 1 calc R U . . .
C38 C 0.0922(2) -0.2914(3) 0.4717(8) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.0862 -0.2704 0.5316 0.078 Uiso 1 1 calc R U . . .
C39 C 0.1117(2) 0.6459(4) 0.2950(9) 0.070(3) Uani 1 1 d . . . . .
C40 C 0.1076(2) 0.6591(4) 0.4951(8) 0.067(3) Uani 1 1 d . . . . .
C41 C 0.11760(18) 0.6271(3) 0.4062(8) 0.055(2) Uani 1 1 d . . . . .
C42 C 0.1346(2) 0.5729(3) 0.4326(10) 0.062(3) Uani 1 1 d . . . . .
O6 O 0.14216(16) 0.5592(3) 0.5349(7) 0.079(2) Uani 1 1 d . . . . .
O7 O 0.14077(16) 0.5411(3) 0.3537(6) 0.0755(19) 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
Co1 O5 2.005(6) . ?
Co1 O1 2.050(7) . ?
Co1 O6 2.055(6) . ?
Co1 O3 2.078(6) . ?
Co1 O2 2.327(6) . ?
Co1 O7 2.388(7) . ?
C1 C1 1.386(12) 2 ?
C1 C15 1.401(9) . ?
C1 C2 1.521(8) . ?
C2 C4 1.349(11) . ?
C2 C3 1.382(10) . ?
C3 C6 1.400(11) . ?
C4 C5 1.401(10) . ?
C5 C7 1.395(11) . ?
C6 C7 1.406(12) . ?
C7 C8 1.479(10) . ?
C8 C10 1.382(11) . ?
C8 C9 1.396(12) . ?
C9 C11 1.402(11) . ?
C10 C12 1.400(11) . ?
C11 C13 1.402(12) . ?
C12 C13 1.397(12) . ?
C13 C14 1.501(10) . ?
C14 O2 1.266(10) . ?
C14 O3 1.268(10) . ?
C15 C29 1.439(8) . ?
C15 C16 1.490(9) . ?
C16 C18 1.347(13) . ?
C16 C17 1.367(13) . ?
C17 C20 1.387(13) . ?
C18 C19 1.382(12) . ?
C19 C21 1.376(12) . ?
C20 C21 1.376(14) . ?
C21 C22 1.492(11) . ?
C22 C24 1.330(14) . ?
C22 C23 1.360(13) . ?
C23 C26 1.413(12) 7_556 ?
C24 C25 1.373(14) . ?
C25 C27 1.393(14) 7_556 ?
C26 C27 1.401(15) . ?
C26 C23 1.413(12) 7_556 ?
C27 C25 1.393(14) 7_556 ?
C27 C28 1.479(12) . ?
C28 O4 1.219(12) . ?
C28 O5 1.254(11) . ?
C29 C29 1.378(12) 2 ?
C29 C30 1.512(8) . ?
C30 C31 1.376(10) . ?
C30 C32 1.389(10) . ?
C31 C34 1.395(11) . ?
C32 C33 1.386(10) . ?
C33 C35 1.392(11) . ?
C34 C35 1.403(11) . ?
C35 C36 1.484(10) . ?
C36 C38 1.377(12) . ?
C36 C37 1.416(12) . ?
C37 C39 1.400(11) 1_545 ?
C38 C40 1.374(11) 1_545 ?
C39 C41 1.396(13) . ?
C39 C37 1.400(11) 1_565 ?
C40 C38 1.374(11) 1_565 ?
C40 C41 1.407(12) . ?
C41 C42 1.510(11) . ?
C42 O7 1.259(11) . ?
C42 O6 1.270(12) . ?

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
O5 Co1 O1 89.8(3) . . ?
O5 Co1 O6 105.7(3) . . ?
O1 Co1 O6 97.0(3) . . ?
O5 Co1 O3 106.0(3) . . ?
O1 Co1 O3 105.7(3) . . ?
O6 Co1 O3 140.7(3) . . ?
O5 Co1 O2 162.0(2) . . ?
O1 Co1 O2 84.1(2) . . ?
O6 Co1 O2 91.8(2) . . ?
O3 Co1 O2 60.0(2) . . ?
O5 Co1 O7 99.5(3) . . ?
O1 Co1 O7 155.4(2) . . ?
O6 Co1 O7 58.6(3) . . ?
O3 Co1 O7 93.7(2) . . ?
O2 Co1 O7 92.9(2) . . ?
C1 C1 C15 121.3(4) 2 . ?
C1 C1 C2 119.5(3) 2 . ?
C15 C1 C2 119.2(6) . . ?
C4 C2 C3 116.3(6) . . ?
C4 C2 C1 121.7(6) . . ?
C3 C2 C1 122.1(6) . . ?
C2 C3 C6 123.8(8) . . ?
C2 C4 C5 123.1(8) . . ?
C7 C5 C4 120.5(8) . . ?
C3 C6 C7 118.7(8) . . ?
C5 C7 C6 117.6(7) . . ?
C5 C7 C8 121.4(7) . . ?
C6 C7 C8 121.0(8) . . ?
C10 C8 C9 118.6(7) . . ?
C10 C8 C7 120.9(7) . . ?
C9 C8 C7 120.5(7) . . ?
C8 C9 C11 121.2(8) . . ?
C8 C10 C12 120.7(8) . . ?
C13 C11 C9 120.1(8) . . ?
C13 C12 C10 121.1(8) . . ?
C12 C13 C11 118.2(7) . . ?
C12 C13 C14 121.9(8) . . ?
C11 C13 C14 119.9(8) . . ?
O2 C14 O3 121.6(7) . . ?
O2 C14 C13 119.6(8) . . ?
O3 C14 C13 118.8(8) . . ?
C14 O2 Co1 83.6(5) . . ?
C14 O3 Co1 94.7(5) . . ?
C1 C15 C29 118.2(6) . . ?
C1 C15 C16 122.3(5) . . ?
C29 C15 C16 119.5(5) . . ?
C18 C16 C17 115.6(7) . . ?
C18 C16 C15 123.2(7) . . ?
C17 C16 C15 121.2(8) . . ?
C16 C17 C20 122.8(10) . . ?
C16 C18 C19 122.0(9) . . ?
C21 C19 C18 123.6(10) . . ?
C21 C20 C17 122.0(10) . . ?
C20 C21 C19 113.9(8) . . ?
C20 C21 C22 122.8(8) . . ?
C19 C21 C22 123.3(9) . . ?
C24 C22 C23 116.3(8) . . ?
C24 C22 C21 122.9(9) . . ?
C23 C22 C21 120.6(9) . . ?
C22 C23 C26 123.5(10) . 7_556 ?
C22 C24 C25 123.0(11) . . ?
C24 C25 C27 121.9(11) . 7_556 ?
C27 C26 C23 118.6(10) . 7_556 ?
C25 C27 C26 114.8(8) 7_556 . ?
C25 C27 C28 123.6(10) 7_556 . ?
C26 C27 C28 120.8(9) . . ?
O4 C28 O5 125.8(9) . . ?
O4 C28 C27 117.2(9) . . ?
O5 C28 C27 117.0(10) . . ?
C28 O5 Co1 139.5(6) . . ?
C29 C29 C15 120.5(3) 2 . ?
C29 C29 C30 120.2(3) 2 . ?
C15 C29 C30 119.2(5) . . ?
C31 C30 C32 118.7(6) . . ?
C31 C30 C29 120.5(6) . . ?
C32 C30 C29 120.8(6) . . ?
C30 C31 C34 120.1(8) . . ?
C33 C32 C30 120.7(7) . . ?
C32 C33 C35 122.2(8) . . ?
C31 C34 C35 122.4(8) . . ?
C33 C35 C34 115.8(7) . . ?
C33 C35 C36 121.9(7) . . ?
C34 C35 C36 122.3(7) . . ?
C38 C36 C37 117.0(7) . . ?
C38 C36 C35 122.6(7) . . ?
C37 C36 C35 120.3(7) . . ?
C39 C37 C36 121.7(9) 1_545 . ?
C40 C38 C36 122.9(9) 1_545 . ?
C41 C39 C37 118.9(8) . 1_565 ?
C38 C40 C41 119.7(8) 1_565 . ?
C39 C41 C40 119.7(7) . . ?
C39 C41 C42 120.9(8) . . ?
C40 C41 C42 119.4(8) . . ?
O7 C42 O6 120.3(8) . . ?
O7 C42 C41 120.2(10) . . ?
O6 C42 C41 119.5(8) . . ?
C42 O6 Co1 97.9(6) . . ?
C42 O7 Co1 83.0(6) . . ?

_refine_diff_density_max         1.838
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.236

_shelxl_version_number           2013-4



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1519553'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H48 Cl2 Co4 N0 O18'
_chemical_formula_weight         1651.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   30.84(3)
_cell_length_b                   23.83(2)
_cell_length_c                   21.31(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.531(13)
_cell_angle_gamma                90
_cell_volume                     15347(24)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    14372
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      25.6

_exptl_crystal_description       Plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.715
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           Synchrotron
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114192
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.326
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16731
_reflns_number_gt                12164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16731
_refine_ls_number_parameters     547
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2673
_refine_ls_R_factor_gt           0.2395
_refine_ls_wR_factor_ref         0.5349
_refine_ls_wR_factor_gt          0.5252
_refine_ls_goodness_of_fit_ref   2.984
_refine_ls_restrained_S_all      2.982
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.64515(6) 0.5000 1.00572(9) 0.0857(6) Uani 1 2 d S T P . .
Co2 Co -0.69489(5) 0.5000 0.83984(8) 0.0798(5) Uani 1 2 d S T P . .
Co3 Co -0.27787(6) 0.5000 0.67413(8) 0.0847(6) Uani 1 2 d S T P . .
Co4 Co -0.36213(7) 0.5000 0.52791(10) 0.1012(7) Uani 1 2 d S T P . .
C100 C -0.4918(3) 0.0508(3) 0.8167(4) 0.077(2) Uani 1 1 d . . . . .
C1 C -0.5109(3) 0.1047(3) 0.8322(4) 0.076(2) Uani 1 1 d . . . . .
C2 C -0.4961(5) 0.1331(6) 0.8862(6) 0.188(8) Uani 1 1 d . . . . .
H2 H -0.4722 0.1187 0.9155 0.226 Uiso 1 1 calc R U . . .
C3 C -0.5153(5) 0.1847(6) 0.9009(7) 0.194(9) Uani 1 1 d . . . . .
H3 H -0.5040 0.2032 0.9391 0.233 Uiso 1 1 calc R U . . .
C4 C -0.5496(3) 0.2066(4) 0.8596(5) 0.091(3) Uani 1 1 d . . . . .
C5 C -0.5617(6) 0.1807(6) 0.8057(9) 0.195(9) Uani 1 1 d . . . . .
H5 H -0.5829 0.1970 0.7738 0.234 Uiso 1 1 calc R U . . .
C6 C -0.5436(6) 0.1281(6) 0.7936(9) 0.216(11) Uani 1 1 d . . . . .
H6 H -0.5559 0.1094 0.7560 0.260 Uiso 1 1 calc R U . . .
C7 C -0.5700(3) 0.2589(4) 0.8717(5) 0.091(3) Uani 1 1 d . . . . .
C8 C -0.5566(4) 0.2876(4) 0.9281(6) 0.112(3) Uani 1 1 d . . . . .
H8 H -0.5339 0.2737 0.9598 0.135 Uiso 1 1 calc R U . . .
C9 C -0.5786(4) 0.3402(5) 0.9372(6) 0.110(3) Uani 1 1 d . . . . .
H9 H -0.5690 0.3609 0.9744 0.132 Uiso 1 1 calc R U . . .
C10 C -0.6118(3) 0.3587(4) 0.8939(5) 0.085(2) Uani 1 1 d . . . . .
C11 C -0.6242(4) 0.3309(5) 0.8365(6) 0.114(3) Uani 1 1 d . . . . .
H11 H -0.6463 0.3457 0.8046 0.137 Uiso 1 1 calc R U . . .
C12 C -0.6041(4) 0.2816(5) 0.8262(6) 0.115(4) Uani 1 1 d . . . . .
H12 H -0.6136 0.2626 0.7878 0.138 Uiso 1 1 calc R U . . .
C13 C -0.6334(4) 0.4153(4) 0.9043(6) 0.086(2) Uani 1 1 d . . . . .
O1 O -0.6225(2) 0.4354(3) 0.9570(3) 0.0923(18) Uani 1 1 d . . . . .
O2 O -0.6623(2) 0.4305(3) 0.8597(4) 0.101(2) Uani 1 1 d . . . . .
C20 C -0.5083(3) 0.0000 0.8349(6) 0.070(3) Uani 1 2 d S T P . .
C21 C -0.5437(4) 0.0000 0.8726(6) 0.072(3) Uani 1 2 d S T P . .
C22 C -0.5360(5) 0.0000 0.9354(9) 0.235(17) Uani 1 2 d S T P . .
H22 H -0.5068 0.0000 0.9576 0.282 Uiso 1 2 calc R U P . .
C23 C -0.5696(6) 0.0000 0.9701(9) 0.206(14) Uani 1 2 d S T P . .
H23 H -0.5620 0.0000 1.0146 0.247 Uiso 1 2 calc R U P . .
C24 C -0.6128(4) 0.0000 0.9417(6) 0.082(3) Uani 1 2 d S T P . .
C25 C -0.6198(5) 0.0000 0.8769(8) 0.155(9) Uani 1 2 d S T P . .
H25 H -0.6489 0.0000 0.8540 0.186 Uiso 1 2 calc R U P . .
C26 C -0.5865(6) 0.0000 0.8435(8) 0.164(9) Uani 1 2 d S T P . .
H26 H -0.5937 0.0000 0.7990 0.197 Uiso 1 2 calc R U P . .
C27 C -0.6487(4) 0.0000 0.9775(6) 0.085(3) Uani 1 2 d S T P . .
C28 C -0.6384(5) 0.0000 1.0431(8) 0.123(6) Uani 1 2 d S T P . .
H28 H -0.6092 0.0000 1.0651 0.147 Uiso 1 2 calc R U P . .
C29 C -0.6747(5) 0.0000 1.0773(7) 0.111(5) Uani 1 2 d S T P . .
H29 H -0.6686 0.0000 1.1218 0.133 Uiso 1 2 calc R U P . .
C30 C -0.7171(4) 0.0000 1.0454(6) 0.081(3) Uani 1 2 d S T P . .
C31 C -0.7258(4) 0.0000 0.9784(7) 0.089(4) Uani 1 2 d S T P . .
H31 H -0.7548 0.0000 0.9555 0.106 Uiso 1 2 calc R U P . .
C32 C -0.6913(4) 0.0000 0.9467(6) 0.089(4) Uani 1 2 d S T P . .
H32 H -0.6975 0.0000 0.9021 0.107 Uiso 1 2 calc R U P . .
C33 C -0.7524(4) 0.0000 1.0825(7) 0.082(3) Uani 1 2 d S T P . .
O3 O -0.7433(3) 0.0000 1.1419(5) 0.098(3) Uani 1 2 d S T P . .
O4 O -0.7916(3) 0.0000 1.0539(5) 0.103(3) Uani 1 2 d S T P . .
C40 C -0.4593(3) 0.0515(4) 0.7789(4) 0.077(2) Uani 1 1 d . . . . .
C41 C -0.4429(3) 0.1037(4) 0.7588(5) 0.083(2) Uani 1 1 d . . . . .
C42 C -0.4095(4) 0.1311(4) 0.7927(6) 0.117(4) Uani 1 1 d . . . . .
H42 H -0.3962 0.1161 0.8322 0.141 Uiso 1 1 calc R U . . .
C43 C -0.3928(4) 0.1802(4) 0.7741(7) 0.122(4) Uani 1 1 d . . . . .
H43 H -0.3691 0.1976 0.8009 0.146 Uiso 1 1 calc R U . . .
C44 C -0.4110(3) 0.2040(4) 0.7154(5) 0.099(3) Uani 1 1 d . . . . .
C45 C -0.4441(6) 0.1764(8) 0.6797(8) 0.215(11) Uani 1 1 d . . . . .
H45 H -0.4565 0.1897 0.6391 0.258 Uiso 1 1 calc R U . . .
C46 C -0.4607(6) 0.1275(8) 0.7022(9) 0.227(11) Uani 1 1 d . . . . .
H46 H -0.4853 0.1106 0.6769 0.272 Uiso 1 1 calc R U . . .
C47 C -0.3936(4) 0.2574(5) 0.6924(6) 0.107(3) Uani 1 1 d . . . . .
C48 C -0.3516(4) 0.2766(5) 0.7233(7) 0.136(5) Uani 1 1 d . . . . .
H48 H -0.3348 0.2562 0.7567 0.163 Uiso 1 1 calc R U . . .
C49 C -0.3361(4) 0.3253(6) 0.7036(6) 0.131(4) Uani 1 1 d . . . . .
H49 H -0.3076 0.3371 0.7217 0.158 Uiso 1 1 calc R U . . .
C50 C -0.3628(4) 0.3587(5) 0.6554(6) 0.119(4) Uani 1 1 d . . . . .
C51 C -0.4018(4) 0.3359(5) 0.6251(7) 0.130(4) Uani 1 1 d . . . . .
H51 H -0.4188 0.3545 0.5904 0.156 Uiso 1 1 calc R U . . .
C52 C -0.4160(4) 0.2869(6) 0.6447(7) 0.136(5) Uani 1 1 d . . . . .
H52 H -0.4432 0.2731 0.6234 0.163 Uiso 1 1 calc R U . . .
C53 C -0.3456(5) 0.4148(5) 0.6350(8) 0.111(4) Uani 1 1 d . . . . .
O5 O -0.3116(3) 0.4321(4) 0.6703(4) 0.121(3) Uani 1 1 d . . . . .
O6 O -0.3665(3) 0.4367(4) 0.5880(5) 0.133(3) Uani 1 1 d . . . . .
C60 C -0.4434(4) 0.0000 0.7607(6) 0.080(3) Uani 1 2 d S T P . .
C61 C -0.4126(4) 0.0000 0.7144(6) 0.077(3) Uani 1 2 d S T P . .
C62 C -0.3704(5) 0.0000 0.7309(6) 0.099(4) Uani 1 2 d S T P . .
H62 H -0.3580 0.0000 0.7744 0.118 Uiso 1 2 calc R U P . .
C63 C -0.3413(4) 0.0000 0.6875(6) 0.100(4) Uani 1 2 d S T P . .
H63 H -0.3109 0.0000 0.7028 0.120 Uiso 1 2 calc R U P . .
C64 C -0.3572(4) 0.0000 0.6251(7) 0.111(5) Uani 1 2 d S T P . .
C65 C -0.4027(6) 0.0000 0.6059(9) 0.28(2) Uani 1 2 d S T P . .
H65 H -0.4164 0.0000 0.5629 0.335 Uiso 1 2 calc R U P . .
C66 C -0.4276(5) 0.0000 0.6555(9) 0.26(2) Uani 1 2 d S T P . .
H66 H -0.4582 0.0000 0.6425 0.308 Uiso 1 2 calc R U P . .
C67 C -0.3282(5) 0.0000 0.5773(7) 0.105(5) Uani 1 2 d S T P . .
C68 C -0.2838(5) 0.0000 0.5947(8) 0.136(7) Uani 1 2 d S T P . .
H68 H -0.2710 0.0000 0.6381 0.164 Uiso 1 2 calc R U P . .
C69 C -0.2571(5) 0.0000 0.5515(8) 0.137(7) Uani 1 2 d S T P . .
H69 H -0.2266 0.0000 0.5656 0.165 Uiso 1 2 calc R U P . .
C70 C -0.2746(5) 0.0000 0.4881(8) 0.099(4) Uani 1 2 d S T P . .
C71 C -0.3189(5) 0.0000 0.4703(7) 0.122(6) Uani 1 2 d S T P . .
H71 H -0.3311 0.0000 0.4267 0.146 Uiso 1 2 calc R U P . .
C72 C -0.3466(5) 0.0000 0.5115(7) 0.127(6) Uani 1 2 d S T P . .
H72 H -0.3771 0.0000 0.4969 0.153 Uiso 1 2 calc R U P . .
C73 C -0.2450(7) 0.0000 0.4404(10) 0.118(6) Uani 1 2 d S T P . .
O7 O -0.2048(4) 0.0000 0.4576(7) 0.139(5) Uani 1 2 d S T P . .
O8 O -0.2636(5) 0.0000 0.3831(7) 0.134(4) Uani 1 2 d S T P . .
Cl1 Cl -0.23629(18) 0.5000 0.7729(2) 0.1447(18) Uani 1 2 d S T P . .
Cl2 Cl -0.70418(17) 0.5000 0.7333(2) 0.1447(19) Uani 1 2 d S T P . .
O9 O -0.5840(3) 0.5000 1.0704(5) 0.117(3) Uani 1 2 d S T P . .
O10 O -0.6685(3) 0.4369(5) 1.0628(4) 0.146(3) Uani 1 1 d . . . . .
O11 O -0.3602(5) 0.5611(6) 0.4548(6) 0.221(6) Uani 1 1 d . . . . .
O12 O -0.4301(5) 0.5000 0.5061(11) 0.255(11) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.055(7) 6_565 ?
Co1 O1 2.055(6) . ?
Co1 O9 2.100(11) . ?
Co1 O4 2.104(11) 7_357 ?
Co1 O10 2.148(8) . ?
Co1 O10 2.148(8) 6_565 ?
Co2 O2 1.938(7) . ?
Co2 O2 1.938(7) 6_565 ?
Co2 O3 2.021(8) 7_357 ?
Co2 Cl2 2.232(5) . ?
Co2 O4 2.383(10) 7_357 ?
Co3 O5 1.917(8) 6_565 ?
Co3 O5 1.917(8) . ?
Co3 O8 1.936(9) 7_456 ?
Co3 Cl1 2.235(6) . ?
Co4 O6 2.000(9) 6_565 ?
Co4 O6 2.000(9) . ?
Co4 O7 2.025(13) 7_456 ?
Co4 O12 2.053(16) . ?
Co4 O11 2.141(12) . ?
Co4 O11 2.141(12) 6_565 ?
C100 C20 1.399(9) . ?
C100 C40 1.403(10) . ?
C100 C1 1.477(11) . ?
C1 C6 1.294(16) . ?
C1 C2 1.336(16) . ?
C2 C3 1.427(16) . ?
C3 C4 1.339(16) . ?
C4 C5 1.293(17) . ?
C4 C7 1.441(13) . ?
C5 C6 1.415(17) . ?
C7 C8 1.372(15) . ?
C7 C12 1.389(15) . ?
C8 C9 1.458(14) . ?
C9 C10 1.309(14) . ?
C10 C11 1.377(15) . ?
C10 C13 1.539(13) . ?
C11 C12 1.366(15) . ?
C13 O1 1.207(12) . ?
C13 O2 1.222(12) . ?
C20 C100 1.399(9) 6 ?
C20 C21 1.479(13) . ?
C21 C22 1.31(2) . ?
C21 C26 1.34(2) . ?
C22 C23 1.387(19) . ?
C23 C24 1.35(2) . ?
C24 C25 1.35(2) . ?
C24 C27 1.465(15) . ?
C25 C26 1.361(17) . ?
C27 C32 1.347(17) . ?
C27 C28 1.37(2) . ?
C28 C29 1.452(17) . ?
C29 C30 1.349(19) . ?
C30 C31 1.398(18) . ?
C30 C33 1.467(16) . ?
C31 C32 1.371(15) . ?
C33 O3 1.241(16) . ?
C33 O4 1.242(15) . ?
O3 Co2 2.021(8) 7_357 ?
O4 Co1 2.104(11) 7_357 ?
O4 Co2 2.383(10) 7_357 ?
C40 C60 1.405(9) . ?
C40 C41 1.440(12) . ?
C41 C42 1.309(14) . ?
C41 C46 1.346(18) . ?
C42 C43 1.369(15) . ?
C43 C44 1.387(16) . ?
C44 C45 1.319(17) . ?
C44 C47 1.501(14) . ?
C45 C46 1.396(19) . ?
C47 C52 1.314(16) . ?
C47 C48 1.405(16) . ?
C48 C49 1.355(15) . ?
C49 C50 1.425(17) . ?
C50 C51 1.358(17) . ?
C50 C53 1.533(16) . ?
C51 C52 1.344(16) . ?
C53 O6 1.198(16) . ?
C53 O5 1.232(15) . ?
C60 C40 1.405(9) 6 ?
C60 C61 1.499(14) . ?
C61 C66 1.25(2) . ?
C61 C62 1.281(18) . ?
C62 C63 1.412(16) . ?
C63 C64 1.32(2) . ?
C64 C65 1.38(2) . ?
C64 C67 1.482(16) . ?
C65 C66 1.42(2) . ?
C67 C68 1.345(19) . ?
C67 C72 1.40(2) . ?
C68 C69 1.351(18) . ?
C69 C70 1.35(2) . ?
C70 C71 1.34(2) . ?
C70 C73 1.495(19) . ?
C71 C72 1.343(17) . ?
C73 O7 1.22(2) . ?
C73 O8 1.24(2) . ?
O7 Co4 2.025(13) 7_456 ?
O8 Co3 1.936(9) 7_456 ?

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
O1 Co1 O1 97.0(4) 6_565 . ?
O1 Co1 O9 88.9(3) 6_565 . ?
O1 Co1 O9 88.9(3) . . ?
O1 Co1 O4 93.6(3) 6_565 7_357 ?
O1 Co1 O4 93.6(3) . 7_357 ?
O9 Co1 O4 176.3(4) . 7_357 ?
O1 Co1 O10 175.5(3) 6_565 . ?
O1 Co1 O10 87.0(3) . . ?
O9 Co1 O10 89.3(3) . . ?
O4 Co1 O10 88.1(3) 7_357 . ?
O1 Co1 O10 87.0(3) 6_565 6_565 ?
O1 Co1 O10 175.5(3) . 6_565 ?
O9 Co1 O10 89.3(3) . 6_565 ?
O4 Co1 O10 88.1(3) 7_357 6_565 ?
O10 Co1 O10 88.9(5) . 6_565 ?
O2 Co2 O2 117.3(5) . 6_565 ?
O2 Co2 O3 115.2(2) . 7_357 ?
O2 Co2 O3 115.2(2) 6_565 7_357 ?
O2 Co2 Cl2 100.2(2) . . ?
O2 Co2 Cl2 100.2(2) 6_565 . ?
O3 Co2 Cl2 105.2(3) 7_357 . ?
O2 Co2 O4 88.5(2) . 7_357 ?
O2 Co2 O4 88.5(2) 6_565 7_357 ?
O3 Co2 O4 57.8(4) 7_357 7_357 ?
Cl2 Co2 O4 162.9(3) . 7_357 ?
O5 Co3 O5 115.2(6) 6_565 . ?
O5 Co3 O8 113.2(3) 6_565 7_456 ?
O5 Co3 O8 113.2(3) . 7_456 ?
O5 Co3 Cl1 104.2(3) 6_565 . ?
O5 Co3 Cl1 104.2(3) . . ?
O8 Co3 Cl1 105.4(5) 7_456 . ?
O6 Co4 O6 97.8(6) 6_565 . ?
O6 Co4 O7 95.7(4) 6_565 7_456 ?
O6 Co4 O7 95.7(4) . 7_456 ?
O6 Co4 O12 87.1(5) 6_565 . ?
O6 Co4 O12 87.1(5) . . ?
O7 Co4 O12 175.7(8) 7_456 . ?
O6 Co4 O11 88.2(5) 6_565 . ?
O6 Co4 O11 173.4(5) . . ?
O7 Co4 O11 86.3(5) 7_456 . ?
O12 Co4 O11 90.6(7) . . ?
O6 Co4 O11 173.4(5) 6_565 6_565 ?
O6 Co4 O11 88.2(5) . 6_565 ?
O7 Co4 O11 86.3(5) 7_456 6_565 ?
O12 Co4 O11 90.6(7) . 6_565 ?
O11 Co4 O11 85.6(8) . 6_565 ?
C20 C100 C40 120.7(7) . . ?
C20 C100 C1 120.4(6) . . ?
C40 C100 C1 118.7(7) . . ?
C6 C1 C2 114.6(10) . . ?
C6 C1 C100 121.9(10) . . ?
C2 C1 C100 123.4(10) . . ?
C1 C2 C3 122.8(13) . . ?
C4 C3 C2 120.0(12) . . ?
C5 C4 C3 116.6(11) . . ?
C5 C4 C7 120.9(11) . . ?
C3 C4 C7 122.3(10) . . ?
C4 C5 C6 122.1(14) . . ?
C1 C6 C5 123.5(14) . . ?
C8 C7 C12 118.1(9) . . ?
C8 C7 C4 121.4(10) . . ?
C12 C7 C4 120.5(10) . . ?
C7 C8 C9 118.6(11) . . ?
C10 C9 C8 121.1(10) . . ?
C9 C10 C11 120.1(10) . . ?
C9 C10 C13 119.6(10) . . ?
C11 C10 C13 119.9(10) . . ?
C12 C11 C10 120.2(11) . . ?
C11 C12 C7 121.8(11) . . ?
O1 C13 O2 129.1(9) . . ?
O1 C13 C10 115.7(10) . . ?
O2 C13 C10 114.8(9) . . ?
C13 O1 Co1 135.1(7) . . ?
C13 O2 Co2 133.6(7) . . ?
C100 C20 C100 119.9(9) . 6 ?
C100 C20 C21 120.0(4) . . ?
C100 C20 C21 120.0(4) 6 . ?
C22 C21 C26 115.5(11) . . ?
C22 C21 C20 123.5(12) . . ?
C26 C21 C20 120.9(12) . . ?
C21 C22 C23 122.9(16) . . ?
C24 C23 C22 122.3(17) . . ?
C23 C24 C25 113.6(12) . . ?
C23 C24 C27 123.1(13) . . ?
C25 C24 C27 123.3(13) . . ?
C24 C25 C26 123.3(16) . . ?
C21 C26 C25 122.3(16) . . ?
C32 C27 C28 120.1(11) . . ?
C32 C27 C24 120.7(12) . . ?
C28 C27 C24 119.3(12) . . ?
C27 C28 C29 118.0(14) . . ?
C30 C29 C28 120.9(14) . . ?
C29 C30 C31 118.9(11) . . ?
C29 C30 C33 118.4(12) . . ?
C31 C30 C33 122.7(12) . . ?
C32 C31 C30 119.6(12) . . ?
C27 C32 C31 122.5(12) . . ?
O3 C33 O4 120.0(11) . . ?
O3 C33 C30 120.7(12) . . ?
O4 C33 C30 119.3(13) . . ?
C33 O3 Co2 99.6(8) . 7_357 ?
C33 O4 Co1 172.5(9) . 7_357 ?
C33 O4 Co2 82.6(8) . 7_357 ?
Co1 O4 Co2 104.9(3) 7_357 7_357 ?
C100 C40 C60 118.5(7) . . ?
C100 C40 C41 121.0(7) . . ?
C60 C40 C41 120.5(6) . . ?
C42 C41 C46 114.8(11) . . ?
C42 C41 C40 123.4(10) . . ?
C46 C41 C40 121.8(10) . . ?
C41 C42 C43 124.5(12) . . ?
C42 C43 C44 120.2(12) . . ?
C45 C44 C43 116.4(11) . . ?
C45 C44 C47 121.3(12) . . ?
C43 C44 C47 122.3(11) . . ?
C44 C45 C46 120.8(14) . . ?
C41 C46 C45 123.2(13) . . ?
C52 C47 C48 118.8(11) . . ?
C52 C47 C44 122.5(11) . . ?
C48 C47 C44 118.7(12) . . ?
C49 C48 C47 118.9(12) . . ?
C48 C49 C50 120.8(12) . . ?
C51 C50 C49 116.7(11) . . ?
C51 C50 C53 122.5(14) . . ?
C49 C50 C53 120.5(13) . . ?
C52 C51 C50 120.8(13) . . ?
C47 C52 C51 123.5(13) . . ?
O6 C53 O5 128.0(13) . . ?
O6 C53 C50 117.2(14) . . ?
O5 C53 C50 114.8(14) . . ?
C53 O5 Co3 134.1(9) . . ?
C53 O6 Co4 140.4(9) . . ?
C40 C60 C40 121.7(9) . 6 ?
C40 C60 C61 119.0(5) . . ?
C40 C60 C61 119.0(5) 6 . ?
C66 C61 C62 115.2(12) . . ?
C66 C61 C60 120.5(12) . . ?
C62 C61 C60 124.3(12) . . ?
C61 C62 C63 124.4(13) . . ?
C64 C63 C62 120.3(13) . . ?
C63 C64 C65 116.6(12) . . ?
C63 C64 C67 122.5(13) . . ?
C65 C64 C67 120.9(14) . . ?
C64 C65 C66 116.5(16) . . ?
C61 C66 C65 127.0(16) . . ?
C68 C67 C72 117.4(12) . . ?
C68 C67 C64 122.1(14) . . ?
C72 C67 C64 120.5(13) . . ?
C67 C68 C69 122.5(16) . . ?
C68 C69 C70 120.4(15) . . ?
C71 C70 C69 117.5(13) . . ?
C71 C70 C73 122.2(17) . . ?
C69 C70 C73 120.3(16) . . ?
C72 C71 C70 124.0(16) . . ?
C71 C72 C67 118.1(15) . . ?
O7 C73 O8 122.6(15) . . ?
O7 C73 C70 121(2) . . ?
O8 C73 C70 116.3(19) . . ?
C73 O7 Co4 171.5(14) . 7_456 ?
C73 O8 Co3 112.7(12) . 7_456 ?

_refine_diff_density_max         2.038
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.225

_shelxl_version_number           2013-4



