# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1448395'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H161 Co24 N9 O101'
_chemical_formula_weight         5060.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 m'

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

_cell_length_a                   27.646(5)
_cell_length_b                   27.646(5)
_cell_length_c                   17.306(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13227(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    107(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5100
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      107(2)
_diffrn_radiation_wavelength     0.75000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '1W1A, Beijing Synchrotron Radiation Facility'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26824
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         22.30
_reflns_number_total             7403
_reflns_number_gt                6646
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         7403
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1834
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70741(4) 0.79259(4) 0.75415(11) 0.0815(5) Uani 1 2 d S . .
Co2 Co 0.59974(5) 0.80594(5) 0.71346(8) 0.0797(4) Uani 1 1 d . . .
Co3 Co 0.49685(5) 0.84966(5) 0.76448(7) 0.0756(4) Uani 1 1 d . . .
Co4 Co 0.44212(5) 0.78481(5) 0.88203(9) 0.0798(4) Uani 1 1 d . . .
Co5 Co 0.46436(4) 0.88497(4) 0.95497(7) 0.0682(4) Uani 1 1 d . . .
Co6 Co 0.53294(5) 0.87358(4) 1.10097(8) 0.0715(4) Uani 1 1 d . . .
Co7 Co 0.54331(5) 0.95669(5) 1.21608(10) 0.0706(5) Uani 1 2 d S . .
O1 O 0.6929(3) 0.7295(2) 0.6909(4) 0.090(2) Uani 1 1 d . . .
O2 O 0.6131(3) 0.7373(2) 0.6735(4) 0.0851(19) Uani 1 1 d . . .
O3 O 0.5101(3) 0.8398(2) 1.1971(4) 0.0803(17) Uani 1 1 d . . .
O4 O 0.5261(2) 0.8991(2) 1.2861(4) 0.0824(18) Uani 1 1 d . . .
O5 O 0.5661(3) 0.8224(3) 0.6090(4) 0.095(2) Uani 1 1 d . . .
O6 O 0.4928(2) 0.8537(3) 0.6464(4) 0.0839(19) Uani 1 1 d . . .
O7 O 0.6388(2) 0.7861(3) 0.8112(4) 0.0843(18) Uani 1 1 d . . .
O8 O 0.5901(2) 0.8020(3) 0.9140(4) 0.0811(17) Uani 1 1 d . . .
O9 O 0.5329(2) 0.7828(3) 0.7554(4) 0.0793(16) Uani 1 1 d . . .
O10 O 0.4907(3) 0.7331(2) 0.8416(5) 0.0876(19) Uani 1 1 d . . .
O11 O 0.5728(2) 0.8706(2) 0.7603(4) 0.0770(16) Uani 1 1 d . . .
O12 O 0.5338(2) 0.9094(2) 0.9891(4) 0.0744(16) Uani 1 1 d . . .
O13 O 0.4026(3) 0.8447(2) 0.9294(4) 0.0825(18) Uani 1 1 d . . .
O14 O 0.4589(2) 0.7630(2) 0.9949(4) 0.0787(17) Uani 1 1 d . . .
O15 O 0.4780(2) 0.8360(2) 1.0443(4) 0.0736(15) Uani 1 1 d . . .
O16 O 0.4754(2) 0.9207(3) 0.7726(4) 0.0858(19) Uani 1 1 d . . .
O17 O 0.4387(2) 0.9387(2) 0.8803(5) 0.065(2) Uani 1 2 d S . .
O18 O 0.4363(2) 0.9363(2) 1.0356(6) 0.082(3) Uani 1 2 d S . .
O19 O 0.4909(2) 0.9352(2) 1.1324(4) 0.0676(15) Uani 1 1 d . . .
O20 O 0.5000 1.0000 1.2761(7) 0.088(4) Uani 1 4 d S . .
O21 O 0.5252(5) 0.9748(5) 1.4083(9) 0.164(6) Uani 1 2 d S . .
O22 O 0.7452(2) 0.7548(2) 0.8385(6) 0.105(3) Uani 1 2 d S . .
H22A H 0.7729 0.7535 0.8159 0.158 Uiso 0.50 1 d PR . .
O23 O 0.6655(2) 0.8345(2) 0.6806(5) 0.078(2) Uani 1 2 d S . .
H23A H 0.6726 0.8274 0.6263 0.116 Uiso 1 2 d SR . .
O24 O 0.4937(2) 0.8389(2) 0.8795(3) 0.0676(15) Uani 1 1 d . . .
O25 O 0.4298(3) 0.8141(3) 0.7700(4) 0.094(2) Uani 1 1 d . . .
H25A H 0.4284 0.7917 0.7364 0.141 Uiso 1 1 d R . .
O26 O 0.5813(2) 0.8198(2) 1.0691(4) 0.0774(17) Uani 1 1 d . . .
H26A H 0.5685 0.8044 1.0318 0.116 Uiso 1 1 d R . .
H26B H 0.6063 0.8338 1.0513 0.116 Uiso 1 1 d R . .
O27 O 0.3821(3) 0.7331(4) 0.8848(6) 0.164(5) Uani 1 1 d . . .
H27A H 0.3928 0.7029 0.8698 0.246 Uiso 1 1 d R . .
H27B H 0.3795 0.7205 0.9386 0.246 Uiso 1 1 d R . .
O28 O 0.5876(3) 0.9124(3) 1.1484(5) 0.083(2) Uani 1 2 d S . .
H28A H 0.6083 0.8918 1.1808 0.125 Uiso 1 2 d SR . .
N1 N 0.5548(3) 0.6530(3) 1.0310(6) 0.101(3) Uani 1 1 d . . .
N2 N 0.4449(3) 0.9449(3) 0.8085(7) 0.074(3) Uani 1 2 d S . .
N3 N 0.4552(3) 0.9552(3) 1.1024(6) 0.116(7) Uani 1 2 d S . .
N4 N 0.5000 1.0000 1.3584(12) 0.105(6) Uani 1 4 d S . .
C1 C 0.6534(4) 0.7151(4) 0.6686(6) 0.086(3) Uani 1 1 d . . .
C2 C 0.6503(5) 0.6694(5) 0.6299(7) 0.100(4) Uani 1 1 d . . .
C3 C 0.6659(6) 0.6634(6) 0.5494(7) 0.130(5) Uani 1 1 d . . .
H3A H 0.6824 0.6883 0.5248 0.156 Uiso 1 1 calc R . .
C4 C 0.6556(8) 0.6188(9) 0.5078(9) 0.174(11) Uani 1 1 d . . .
H4A H 0.6615 0.6179 0.4549 0.209 Uiso 1 1 calc R . .
C5 C 0.6385(7) 0.5801(9) 0.5409(10) 0.153(7) Uani 1 1 d . . .
H5A H 0.6370 0.5510 0.5139 0.184 Uiso 1 1 calc R . .
C6 C 0.6224(5) 0.5828(5) 0.6182(9) 0.116(4) Uani 1 1 d . . .
H6A H 0.6065 0.5569 0.6412 0.139 Uiso 1 1 calc R . .
C7 C 0.6314(5) 0.6284(7) 0.6618(9) 0.136(6) Uani 1 1 d . . .
C8 C 0.6181(4) 0.6269(4) 0.7460(6) 0.085(3) Uani 1 1 d . . .
C9 C 0.5741(5) 0.6036(5) 0.7741(10) 0.117(5) Uani 1 1 d . . .
H9A H 0.5531 0.5901 0.7381 0.140 Uiso 1 1 calc R . .
C10 C 0.5622(4) 0.6007(4) 0.8507(8) 0.097(3) Uani 1 1 d . . .
H10A H 0.5328 0.5872 0.8656 0.116 Uiso 1 1 calc R . .
C11 C 0.5921(4) 0.6167(5) 0.9026(6) 0.096(3) Uani 1 1 d . . .
C12 C 0.6367(4) 0.6436(4) 0.8761(7) 0.097(4) Uani 1 1 d . . .
H12A H 0.6567 0.6581 0.9125 0.116 Uiso 1 1 calc R . .
C13 C 0.6475(4) 0.6466(4) 0.8029(7) 0.087(3) Uani 1 1 d . . .
H13A H 0.6758 0.6623 0.7884 0.104 Uiso 1 1 calc R . .
C14 C 0.5888(5) 0.6144(4) 0.9868(9) 0.116(4) Uani 1 1 d . . .
H14A H 0.6213 0.6177 1.0073 0.139 Uiso 1 1 calc R . .
H14B H 0.5775 0.5823 1.0004 0.139 Uiso 1 1 calc R . .
C15 C 0.5532(5) 0.6410(5) 1.1169(6) 0.106(3) Uani 1 1 d . . .
H15A H 0.5350 0.6113 1.1239 0.127 Uiso 1 1 calc R . .
H15B H 0.5859 0.6352 1.1349 0.127 Uiso 1 1 calc R . .
C16 C 0.5316(4) 0.6784(3) 1.1641(7) 0.085(3) Uani 1 1 d . . .
C17 C 0.5627(4) 0.7112(4) 1.2002(7) 0.097(3) Uani 1 1 d . . .
H17A H 0.5958 0.7099 1.1911 0.116 Uiso 1 1 calc R . .
C18 C 0.5431(4) 0.7472(4) 1.2515(6) 0.083(3) Uani 1 1 d . . .
H18A H 0.5632 0.7708 1.2725 0.100 Uiso 1 1 calc R . .
C19 C 0.4945(4) 0.7468(3) 1.2697(5) 0.078(3) Uani 1 1 d . . .
C20 C 0.4657(4) 0.7130(4) 1.2327(7) 0.092(3) Uani 1 1 d . . .
H20A H 0.4326 0.7137 1.2423 0.111 Uiso 1 1 calc R . .
C21 C 0.4835(4) 0.6778(3) 1.1814(6) 0.086(3) Uani 1 1 d . . .
H21A H 0.4630 0.6547 1.1599 0.103 Uiso 1 1 calc R . .
C22 C 0.4740(4) 0.7791(3) 1.3260(6) 0.077(2) Uani 1 1 d . . .
C23 C 0.4443(4) 0.7607(4) 1.3896(8) 0.105(4) Uani 1 1 d . . .
H23B H 0.4384 0.7276 1.3906 0.126 Uiso 1 1 calc R . .
C24 C 0.4250(5) 0.7872(4) 1.4465(6) 0.102(4) Uani 1 1 d . . .
H24A H 0.4047 0.7735 1.4834 0.122 Uiso 1 1 calc R . .
C25 C 0.4365(5) 0.8356(4) 1.4476(6) 0.094(3) Uani 1 1 d . . .
H25B H 0.4258 0.8547 1.4885 0.113 Uiso 1 1 calc R . .
C26 C 0.4632(4) 0.8564(4) 1.3906(6) 0.081(3) Uani 1 1 d . . .
H26C H 0.4690 0.8895 1.3920 0.097 Uiso 1 1 calc R . .
C27 C 0.4821(3) 0.8291(3) 1.3301(6) 0.073(3) Uani 1 1 d . . .
C28 C 0.5083(4) 0.8575(4) 1.2638(7) 0.087(3) Uani 1 1 d . . .
C29 C 0.5016(4) 0.6513(5) 0.9958(8) 0.114(4) Uani 1 1 d . . .
H29A H 0.4924 0.6831 0.9791 0.171 Uiso 1 1 calc R . .
H29B H 0.4794 0.6401 1.0346 0.171 Uiso 1 1 calc R . .
H29C H 0.5010 0.6295 0.9526 0.171 Uiso 1 1 calc R . .
C30 C 0.5798(5) 0.7028(4) 1.0148(8) 0.123(5) Uani 1 1 d . . .
H30A H 0.5885 0.7047 0.9612 0.184 Uiso 1 1 calc R . .
H30B H 0.6083 0.7056 1.0461 0.184 Uiso 1 1 calc R . .
H30C H 0.5578 0.7286 1.0272 0.184 Uiso 1 1 calc R . .
C31 C 0.5240(5) 0.8426(4) 0.5988(8) 0.106(4) Uani 1 1 d . . .
H31A H 0.5163 0.8497 0.5477 0.127 Uiso 1 1 calc R . .
C32 C 0.6290(5) 0.7892(4) 0.8852(7) 0.093(3) Uani 1 1 d . . .
H32A H 0.6536 0.7809 0.9193 0.112 Uiso 1 1 calc R . .
C33 C 0.5234(5) 0.7434(5) 0.7986(9) 0.108(5) Uani 1 1 d . . .
H33A H 0.5468 0.7193 0.7943 0.129 Uiso 1 1 calc R . .
C34 C 0.5870(4) 0.9130(4) 0.7724(7) 0.070(3) Uani 1 2 d S . .
H34A H 0.5648 0.9352 0.7916 0.084 Uiso 1 2 calc SR . .
C35 C 0.5544(3) 0.9456(3) 0.9643(10) 0.078(4) Uani 1 2 d S . .
H35A H 0.5407 0.9593 0.9205 0.094 Uiso 1 2 calc SR . .
C36 C 0.3586(4) 0.8586(4) 0.9159(9) 0.090(4) Uani 1 2 d S . .
H36A H 0.3364 0.8364 0.8962 0.108 Uiso 1 2 calc SR . .
C37 C 0.4742(3) 0.7905(3) 1.0477(5) 0.066(2) Uani 1 1 d . . .
H37A H 0.4836 0.7758 1.0937 0.079 Uiso 1 1 calc R . .
O30 O 0.8816(13) 0.6184(13) 0.8004(11) 0.32(2) Uani 1 2 d S . .
H30D H 0.8917 0.6081 0.8437 0.476 Uiso 1 2 d SR . .
C39 C 0.8422(6) 0.6578(6) 0.8093(13) 0.33(4) Uani 1 2 d S . .
H39A H 0.8576 0.6855 0.8177 0.400 Uiso 0.50 1 d PR . .
H39B H 0.8246 0.6554 0.7620 0.400 Uiso 0.50 1 d PR . .
H39C H 0.8213 0.6475 0.8515 0.400 Uiso 0.50 1 d PR . .
O29 O 0.5298(6) 0.9702(6) 0.6052(14) 0.202(8) Uiso 1 2 d S . .
C38 C 0.5000 1.0000 0.641(2) 0.152(11) Uiso 1 4 d S . .
H38A H 0.5000 1.0000 0.6948 0.182 Uiso 1 4 calc SR . .


_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 O22 2.077(10) . ?
Co1 O23 2.075(8) . ?
Co1 O1 2.098(7) . ?
Co1 O1 2.098(7) 6_665 ?
Co1 O7 2.145(7) 6_665 ?
Co1 O7 2.145(7) . ?
Co2 O2 2.053(6) . ?
Co2 O23 2.062(4) . ?
Co2 O7 2.081(7) . ?
Co2 O5 2.083(7) . ?
Co2 O9 2.087(7) . ?
Co2 O11 2.099(7) . ?
Co3 O24 2.014(5) . ?
Co3 O6 2.049(7) . ?
Co3 O16 2.055(7) . ?
Co3 O25 2.099(8) . ?
Co3 O9 2.104(7) . ?
Co3 O11 2.178(7) . ?
Co4 O24 2.065(7) . ?
Co4 O10 2.084(7) . ?
Co4 O14 2.096(7) . ?
Co4 O25 2.128(7) . ?
Co4 O13 2.148(6) . ?
Co4 O27 2.190(11) . ?
Co5 O24 1.998(6) . ?
Co5 O13 2.085(7) . ?
Co5 O15 2.089(6) . ?
Co5 O17 2.093(6) . ?
Co5 O12 2.119(6) . ?
Co5 O18 2.136(8) . ?
Co6 O3 2.010(6) . ?
Co6 O28 2.027(4) . ?
Co6 O26 2.075(7) . ?
Co6 O15 2.086(6) . ?
Co6 O19 2.134(7) . ?
Co6 O12 2.174(7) . ?
Co7 O20 1.987(7) . ?
Co7 O4 2.056(6) . ?
Co7 O4 2.056(6) 6_665 ?
Co7 O28 2.092(10) . ?
Co7 O19 2.133(6) . ?
Co7 O19 2.133(6) 6_665 ?
O1 C1 1.223(13) . ?
O2 C1 1.276(13) . ?
O3 C28 1.256(13) . ?
O4 C28 1.310(14) . ?
O5 C31 1.303(14) . ?
O6 C31 1.231(15) . ?
O7 C32 1.312(13) . ?
O8 C32 1.236(13) . ?
O9 C33 1.347(18) . ?
O10 C33 1.205(17) . ?
O11 C34 1.255(9) . ?
O12 C35 1.230(10) . ?
O13 C36 1.297(9) . ?
O14 C37 1.261(11) . ?
O15 C37 1.264(11) . ?
O16 N2 1.244(9) . ?
O17 N2 1.266(14) . ?
O17 Co5 2.093(6) 8_455 ?
O18 N3 1.372(15) . ?
O18 Co5 2.136(8) 8_455 ?
O19 N3 1.244(6) . ?
O20 N4 1.42(2) . ?
O20 Co7 1.987(7) 3_675 ?
O21 N4 1.310(19) . ?
O22 H22A 0.8589 . ?
O23 Co2 2.062(4) 6_665 ?
O23 H23A 0.9797 . ?
O25 H25A 0.8504 . ?
O26 H26A 0.8502 . ?
O26 H26B 0.8499 . ?
O27 H27A 0.9233 . ?
O27 H27B 0.9974 . ?
O28 Co6 2.027(4) 6_665 ?
O28 H28A 0.9821 . ?
N1 C15 1.524(15) . ?
N1 C30 1.565(15) . ?
N1 C29 1.592(15) . ?
N1 C14 1.614(13) . ?
N2 O16 1.244(9) 8_455 ?
N3 O19 1.244(6) 8_455 ?
N4 O21 1.310(19) 3_675 ?
C1 C2 1.434(17) . ?
C2 C7 1.36(2) . ?
C2 C3 1.468(19) . ?
C3 C4 1.46(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.30(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.41(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.49(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.50(2) . ?
C8 C13 1.388(15) . ?
C8 C9 1.460(19) . ?
C9 C10 1.368(19) . ?
C9 H9A 0.9300 . ?
C10 C11 1.299(15) . ?
C10 H10A 0.9300 . ?
C11 C14 1.461(18) . ?
C11 C12 1.510(18) . ?
C12 C13 1.304(16) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.446(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.364(15) . ?
C16 C17 1.397(16) . ?
C17 C18 1.440(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.379(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(14) . ?
C19 C22 1.439(14) . ?
C20 C21 1.407(15) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.402(14) . ?
C22 C23 1.465(16) . ?
C23 C24 1.337(17) . ?
C23 H23B 0.9300 . ?
C24 C25 1.379(16) . ?
C24 H24A 0.9300 . ?
C25 C26 1.359(15) . ?
C25 H25B 0.9300 . ?
C26 C27 1.392(14) . ?
C26 H26C 0.9300 . ?
C27 C28 1.566(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 O11 1.255(9) 6_665 ?
C34 H34A 0.9300 . ?
C35 O12 1.230(10) 6_665 ?
C35 H35A 0.9300 . ?
C36 O13 1.297(9) 8_455 ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
O30 C39 1.55(5) . ?
O30 H30D 0.8491 . ?
C39 H39A 0.8889 . ?
C39 H39B 0.9562 . ?
C39 H39C 0.9748 . ?
O29 C38 1.32(3) . ?
C38 O29 1.32(3) 3_675 ?
C38 H38A 0.9300 . ?

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
O22 Co1 O23 173.2(4) . . ?
O22 Co1 O1 92.5(3) . . ?
O23 Co1 O1 92.2(3) . . ?
O22 Co1 O1 92.5(3) . 6_665 ?
O23 Co1 O1 92.2(3) . 6_665 ?
O1 Co1 O1 92.7(4) . 6_665 ?
O22 Co1 O7 94.5(3) . 6_665 ?
O23 Co1 O7 80.5(3) . 6_665 ?
O1 Co1 O7 172.3(3) . 6_665 ?
O1 Co1 O7 90.0(3) 6_665 6_665 ?
O22 Co1 O7 94.5(3) . . ?
O23 Co1 O7 80.5(3) . . ?
O1 Co1 O7 90.0(3) . . ?
O1 Co1 O7 172.3(3) 6_665 . ?
O7 Co1 O7 86.4(4) 6_665 . ?
O2 Co2 O23 95.9(3) . . ?
O2 Co2 O7 86.4(3) . . ?
O23 Co2 O7 82.4(3) . . ?
O2 Co2 O5 89.4(3) . . ?
O23 Co2 O5 94.1(3) . . ?
O7 Co2 O5 174.2(3) . . ?
O2 Co2 O9 89.6(3) . . ?
O23 Co2 O9 173.9(3) . . ?
O7 Co2 O9 95.5(3) . . ?
O5 Co2 O9 88.5(3) . . ?
O2 Co2 O11 168.7(3) . . ?
O23 Co2 O11 95.4(3) . . ?
O7 Co2 O11 95.5(3) . . ?
O5 Co2 O11 89.4(3) . . ?
O9 Co2 O11 79.1(3) . . ?
O24 Co3 O6 172.2(3) . . ?
O24 Co3 O16 93.5(3) . . ?
O6 Co3 O16 90.0(3) . . ?
O24 Co3 O25 81.2(3) . . ?
O6 Co3 O25 91.3(3) . . ?
O16 Co3 O25 100.9(3) . . ?
O24 Co3 O9 87.9(2) . . ?
O6 Co3 O9 90.0(3) . . ?
O16 Co3 O9 168.5(3) . . ?
O25 Co3 O9 90.6(3) . . ?
O24 Co3 O11 96.6(2) . . ?
O6 Co3 O11 90.3(3) . . ?
O16 Co3 O11 91.5(3) . . ?
O25 Co3 O11 167.5(3) . . ?
O9 Co3 O11 77.0(3) . . ?
O24 Co4 O10 92.5(3) . . ?
O24 Co4 O14 94.3(2) . . ?
O10 Co4 O14 88.5(3) . . ?
O24 Co4 O25 79.3(3) . . ?
O10 Co4 O25 93.3(3) . . ?
O14 Co4 O25 173.5(3) . . ?
O24 Co4 O13 78.5(2) . . ?
O10 Co4 O13 170.4(3) . . ?
O14 Co4 O13 88.8(3) . . ?
O25 Co4 O13 88.4(3) . . ?
O24 Co4 O27 174.4(3) . . ?
O10 Co4 O27 92.7(3) . . ?
O14 Co4 O27 87.7(3) . . ?
O25 Co4 O27 98.5(4) . . ?
O13 Co4 O27 96.3(3) . . ?
O24 Co5 O13 81.6(3) . . ?
O24 Co5 O15 89.8(2) . . ?
O13 Co5 O15 87.7(3) . . ?
O24 Co5 O17 100.8(2) . . ?
O13 Co5 O17 88.3(3) . . ?
O15 Co5 O17 168.0(3) . . ?
O24 Co5 O12 91.1(2) . . ?
O13 Co5 O12 166.2(3) . . ?
O15 Co5 O12 80.6(3) . . ?
O17 Co5 O12 104.6(3) . . ?
O24 Co5 O18 177.1(3) . . ?
O13 Co5 O18 101.3(3) . . ?
O15 Co5 O18 90.8(3) . . ?
O17 Co5 O18 78.9(3) . . ?
O12 Co5 O18 86.3(3) . . ?
O3 Co6 O28 98.4(3) . . ?
O3 Co6 O26 95.1(3) . . ?
O28 Co6 O26 90.3(3) . . ?
O3 Co6 O15 85.9(3) . . ?
O28 Co6 O15 175.7(3) . . ?
O26 Co6 O15 89.3(3) . . ?
O3 Co6 O19 89.4(3) . . ?
O28 Co6 O19 83.2(3) . . ?
O26 Co6 O19 172.6(2) . . ?
O15 Co6 O19 97.0(2) . . ?
O3 Co6 O12 162.2(3) . . ?
O28 Co6 O12 96.4(3) . . ?
O26 Co6 O12 94.7(2) . . ?
O15 Co6 O12 79.4(2) . . ?
O19 Co6 O12 82.5(2) . . ?
O20 Co7 O4 91.1(3) . . ?
O20 Co7 O4 91.1(3) . 6_665 ?
O4 Co7 O4 90.6(4) . 6_665 ?
O20 Co7 O28 177.5(4) . . ?
O4 Co7 O28 90.7(3) . . ?
O4 Co7 O28 90.7(3) 6_665 . ?
O20 Co7 O19 96.5(3) . . ?
O4 Co7 O19 91.6(2) . . ?
O4 Co7 O19 172.0(3) 6_665 . ?
O28 Co7 O19 81.7(3) . . ?
O20 Co7 O19 96.5(3) . 6_665 ?
O4 Co7 O19 172.0(3) . 6_665 ?
O4 Co7 O19 91.6(2) 6_665 6_665 ?
O28 Co7 O19 81.7(3) . 6_665 ?
O19 Co7 O19 85.2(3) . 6_665 ?
C1 O1 Co1 127.2(6) . . ?
C1 O2 Co2 128.6(7) . . ?
C28 O3 Co6 126.3(7) . . ?
C28 O4 Co7 126.5(7) . . ?
C31 O5 Co2 127.6(8) . . ?
C31 O6 Co3 128.0(6) . . ?
C32 O7 Co2 131.9(7) . . ?
C32 O7 Co1 128.9(7) . . ?
Co2 O7 Co1 93.6(3) . . ?
C33 O9 Co2 127.7(7) . . ?
C33 O9 Co3 125.3(7) . . ?
Co2 O9 Co3 100.1(3) . . ?
C33 O10 Co4 121.9(8) . . ?
C34 O11 Co2 138.5(7) . . ?
C34 O11 Co3 123.0(6) . . ?
Co2 O11 Co3 97.4(3) . . ?
C35 O12 Co5 125.6(8) . . ?
C35 O12 Co6 133.4(9) . . ?
Co5 O12 Co6 95.4(3) . . ?
C36 O13 Co5 130.5(7) . . ?
C36 O13 Co4 129.5(7) . . ?
Co5 O13 Co4 94.3(3) . . ?
C37 O14 Co4 125.3(5) . . ?
C37 O15 Co6 122.3(6) . . ?
C37 O15 Co5 131.7(6) . . ?
Co6 O15 Co5 99.0(3) . . ?
N2 O16 Co3 138.1(7) . . ?
N2 O17 Co5 131.0(2) . 8_455 ?
N2 O17 Co5 131.0(2) . . ?
Co5 O17 Co5 95.7(3) 8_455 . ?
N3 O18 Co5 131.7(3) . 8_455 ?
N3 O18 Co5 131.7(3) . . ?
Co5 O18 Co5 93.2(4) 8_455 . ?
N3 O19 Co6 132.9(5) . . ?
N3 O19 Co7 134.4(6) . . ?
Co6 O19 Co7 91.4(2) . . ?
N4 O20 Co7 121.5(3) . 3_675 ?
N4 O20 Co7 121.5(3) . . ?
Co7 O20 Co7 117.0(6) 3_675 . ?
Co1 O22 H22A 98.6 . . ?
Co2 O23 Co2 126.8(4) 6_665 . ?
Co2 O23 Co1 96.3(3) 6_665 . ?
Co2 O23 Co1 96.3(3) . . ?
Co2 O23 H23A 111.4 6_665 . ?
Co2 O23 H23A 111.4 . . ?
Co1 O23 H23A 111.4 . . ?
Co5 O24 Co3 124.7(3) . . ?
Co5 O24 Co4 99.7(3) . . ?
Co3 O24 Co4 99.1(2) . . ?
Co3 O25 Co4 94.5(3) . . ?
Co3 O25 H25A 110.5 . . ?
Co4 O25 H25A 110.8 . . ?
Co6 O26 H26A 106.9 . . ?
Co6 O26 H26B 107.1 . . ?
H26A O26 H26B 106.9 . . ?
Co4 O27 H27A 110.0 . . ?
Co4 O27 H27B 107.6 . . ?
H27A O27 H27B 88.3 . . ?
Co6 O28 Co6 128.7(5) . 6_665 ?
Co6 O28 Co7 95.7(3) . . ?
Co6 O28 Co7 95.7(3) 6_665 . ?
Co6 O28 H28A 111.0 . . ?
Co6 O28 H28A 110.9 6_665 . ?
Co7 O28 H28A 111.1 . . ?
C15 N1 C30 112.3(10) . . ?
C15 N1 C29 109.8(10) . . ?
C30 N1 C29 111.4(9) . . ?
C15 N1 C14 109.6(10) . . ?
C30 N1 C14 103.9(9) . . ?
C29 N1 C14 109.6(10) . . ?
O16 N2 O16 118.7(12) 8_455 . ?
O16 N2 O17 120.6(6) 8_455 . ?
O16 N2 O17 120.6(6) . . ?
O19 N3 O19 122.0(9) 8_455 . ?
O19 N3 O18 119.0(5) 8_455 . ?
O19 N3 O18 119.0(5) . . ?
O21 N4 O21 97(2) 3_675 . ?
O21 N4 O20 131.3(11) 3_675 . ?
O21 N4 O20 131.3(11) . . ?
O1 C1 O2 127.1(10) . . ?
O1 C1 C2 119.2(10) . . ?
O2 C1 C2 113.7(11) . . ?
C7 C2 C1 124.5(12) . . ?
C7 C2 C3 113.8(13) . . ?
C1 C2 C3 121.6(13) . . ?
C4 C3 C2 120.5(18) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 123.3(17) . . ?
C5 C4 H4A 118.3 . . ?
C3 C4 H4A 118.3 . . ?
C4 C5 C6 119(2) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 118.1(18) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C2 C7 C6 124.1(15) . . ?
C2 C7 C8 120.6(13) . . ?
C6 C7 C8 115.3(18) . . ?
C13 C8 C9 115.2(11) . . ?
C13 C8 C7 122.2(12) . . ?
C9 C8 C7 122.6(12) . . ?
C10 C9 C8 123.3(11) . . ?
C10 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
C11 C10 C9 119.8(12) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C14 129.4(13) . . ?
C10 C11 C12 118.5(11) . . ?
C14 C11 C12 112.1(11) . . ?
C13 C12 C11 120.8(11) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C8 122.0(12) . . ?
C12 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
C11 C14 N1 118.7(10) . . ?
C11 C14 H14A 107.6 . . ?
N1 C14 H14A 107.6 . . ?
C11 C14 H14B 107.6 . . ?
N1 C14 H14B 107.6 . . ?
H14A C14 H14B 107.1 . . ?
C16 C15 N1 114.0(10) . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
N1 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 120.7(10) . . ?
C21 C16 C15 121.2(10) . . ?
C17 C16 C15 117.6(11) . . ?
C16 C17 C18 119.5(10) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 120.1(10) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 117.5(10) . . ?
C18 C19 C22 122.3(9) . . ?
C20 C19 C22 120.3(10) . . ?
C19 C20 C21 123.8(10) . . ?
C19 C20 H20A 118.1 . . ?
C21 C20 H20A 118.1 . . ?
C16 C21 C20 118.1(10) . . ?
C16 C21 H21A 120.9 . . ?
C20 C21 H21A 120.9 . . ?
C27 C22 C19 125.7(9) . . ?
C27 C22 C23 113.3(10) . . ?
C19 C22 C23 120.9(9) . . ?
C24 C23 C22 125.9(10) . . ?
C24 C23 H23B 117.1 . . ?
C22 C23 H23B 117.1 . . ?
C23 C24 C25 116.8(10) . . ?
C23 C24 H24A 121.6 . . ?
C25 C24 H24A 121.6 . . ?
C26 C25 C24 121.7(10) . . ?
C26 C25 H25B 119.2 . . ?
C24 C25 H25B 119.2 . . ?
C25 C26 C27 121.5(9) . . ?
C25 C26 H26C 119.2 . . ?
C27 C26 H26C 119.2 . . ?
C26 C27 C22 120.7(9) . . ?
C26 C27 C28 117.0(9) . . ?
C22 C27 C28 122.0(10) . . ?
O3 C28 O4 126.7(10) . . ?
O3 C28 C27 119.8(10) . . ?
O4 C28 C27 113.5(10) . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 O5 129.9(10) . . ?
O6 C31 H31A 115.1 . . ?
O5 C31 H31A 115.1 . . ?
O8 C32 O7 126.4(11) . . ?
O8 C32 H32A 116.8 . . ?
O7 C32 H32A 116.8 . . ?
O10 C33 O9 132.7(10) . . ?
O10 C33 H33A 113.6 . . ?
O9 C33 H33A 113.6 . . ?
O11 C34 O11 124.0(12) . 6_665 ?
O11 C34 H34A 118.0 . . ?
O11 C34 H34A 118.0 6_665 . ?
O12 C35 O12 129.3(16) 6_665 . ?
O12 C35 H35A 115.4 6_665 . ?
O12 C35 H35A 115.4 . . ?
O13 C36 O13 121.3(12) 8_455 . ?
O13 C36 H36A 119.3 8_455 . ?
O13 C36 H36A 119.3 . . ?
O14 C37 O15 126.3(8) . . ?
O14 C37 H37A 116.8 . . ?
O15 C37 H37A 116.8 . . ?
C39 O30 H30D 112.5 . . ?
O30 C39 H39A 106.7 . . ?
O30 C39 H39B 103.1 . . ?
H39A C39 H39B 116.3 . . ?
O30 C39 H39C 106.7 . . ?
H39A C39 H39C 114.4 . . ?
H39B C39 H39C 108.6 . . ?
O29 C38 O29 124(4) 3_675 . ?
O29 C38 H38A 118.1 3_675 . ?
O29 C38 H38A 118.1 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        22.30
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.101

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.001 0.000 4786 1252 ' '
2 0.054 0.554 -0.007 6 1 ' '
3 0.446 0.054 0.007 6 2 ' '
4 0.554 0.946 0.007 6 2 ' '
5 0.946 0.446 -0.007 6 2 ' '
_platon_squeeze_details          
;
;
