# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_p
_database_code_depnum_ccdc_archive 'CCDC 1533059'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-05-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Co4 N12 O16'
_chemical_formula_sum            'C72 H48 Co4 N12 O16'
_chemical_formula_weight         1572.94
_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 0.0033 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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.673(4)
_cell_length_b                   15.378(4)
_cell_length_c                   15.991(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.467(3)
_cell_angle_gamma                90
_cell_volume                     3836.7(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.433
_cell_measurement_theta_min      2.559
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18532
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  BRUKERAPEXII
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5828
_reflns_number_total             8750
_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, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.046
_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)+(0.0578P)²+10.9658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1705
_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:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C32(H32),
  C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C36(H36a,H36b,H36c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.26107(3) 0.06700(3) 0.34007(3) 0.01987(14) Uani 1 1 d . . . . .
Co2 Co 0.23914(4) 0.09023(3) 0.16276(3) 0.02045(14) Uani 1 1 d . . . . .
O1 O 0.1432(2) 0.1732(2) 0.1781(2) 0.0423(8) Uani 1 1 d . . . . .
O2 O 0.1704(2) 0.1670(2) 0.3160(2) 0.0477(9) Uani 1 1 d . . . . .
O3 O -0.1586(2) 0.4877(2) 0.3303(2) 0.0475(9) Uani 1 1 d . . . . .
O4 O -0.1649(2) 0.4830(3) 0.1913(2) 0.0528(10) Uani 1 1 d . . . . .
O5 O 0.3512(2) 0.1594(2) 0.3310(2) 0.0424(8) Uani 1 1 d . . . . .
O6 O 0.3296(2) 0.1829(2) 0.1931(2) 0.0395(8) Uani 1 1 d . . . . .
O7 O 0.6620(2) 0.5033(2) 0.3091(3) 0.0556(10) Uani 1 1 d . . . . .
O8 O 0.6543(3) 0.4713(3) 0.1743(3) 0.0606(11) Uani 1 1 d . . . . .
N1 N 0.2512(3) 0.0840(2) 0.4657(2) 0.0318(9) Uani 1 1 d . . . . .
N2 N 0.2227(4) 0.0746(3) 0.5964(2) 0.0536(13) Uani 1 1 d . . . . .
N3 N 0.1395(5) -0.0210(4) 0.6672(3) 0.088(2) Uani 1 1 d . . . . .
N4 N 0.1434(5) -0.0206(4) 0.8176(3) 0.091(2) Uani 1 1 d . . . . .
N5 N 0.2382(3) 0.0674(3) 0.9007(2) 0.0492(12) Uani 1 1 d . . . . .
N6 N 0.2500(3) 0.0920(3) 1.0364(2) 0.0342(9) Uani 1 1 d . . . . .
C1 C 0.3688(3) 0.1960(3) 0.2643(3) 0.0295(9) Uani 1 1 d . . . . .
C2 C 0.4413(3) 0.2615(3) 0.2678(3) 0.0295(9) Uani 1 1 d . . . . .
C3 C 0.4468(3) 0.3104(3) 0.1957(3) 0.0436(12) Uani 1 1 d . . . . .
H3 H 0.4072 0.3015 0.1495 0.052 Uiso 1 1 calc R . . . .
C4 C 0.5109(3) 0.3726(3) 0.1913(3) 0.0445(13) Uani 1 1 d . . . . .
H4 H 0.5135 0.4039 0.1419 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5697(3) 0.3885(3) 0.2575(3) 0.0348(10) Uani 1 1 d . . . . .
C6 C 0.6338(3) 0.4596(3) 0.2470(3) 0.0382(11) Uani 1 1 d . . . . .
C7 C 0.5682(3) 0.3389(3) 0.3330(3) 0.0395(11) Uani 1 1 d . . . . .
C8 C 0.5028(3) 0.2751(3) 0.3388(3) 0.0382(11) Uani 1 1 d . . . . .
C9 C 0.5034(4) 0.2257(5) 0.4141(4) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.4619 0.1832 0.4190 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5643(5) 0.2402(6) 0.4788(5) 0.124(4) Uani 1 1 d . . . . .
H10 H 0.5628 0.2089 0.5284 0.149 Uiso 1 1 calc R . . . .
C11 C 0.6292(6) 0.3012(7) 0.4720(5) 0.123(4) Uani 1 1 d . . . . .
H11 H 0.6716 0.3082 0.5163 0.148 Uiso 1 1 calc R . . . .
C12 C 0.6313(4) 0.3492(5) 0.4036(4) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.6745 0.3904 0.4012 0.094 Uiso 1 1 calc R . . . .
C13 C 0.1276(3) 0.1929(3) 0.2512(3) 0.0294(9) Uani 1 1 d . . . . .
C14 C 0.0545(3) 0.2546(3) 0.2593(3) 0.0301(9) Uani 1 1 d . . . . .
C15 C 0.0348(3) 0.3107(4) 0.1942(3) 0.0459(13) Uani 1 1 d . . . . .
H15 H 0.0642 0.3065 0.1465 0.055 Uiso 1 1 calc R . . . .
C16 C -0.0284(3) 0.3742(4) 0.1974(3) 0.0468(14) Uani 1 1 d . . . . .
H16 H -0.0396 0.4118 0.1521 0.056 Uiso 1 1 calc R . . . .
C17 C -0.0742(3) 0.3827(3) 0.2656(3) 0.0312(10) Uani 1 1 d . . . . .
C18 C -0.1376(3) 0.4567(3) 0.2631(3) 0.0324(10) Uani 1 1 d . . . . .
C19 C -0.0584(3) 0.3231(3) 0.3341(3) 0.0303(10) Uani 1 1 d . . . . .
C20 C 0.0073(3) 0.2586(3) 0.3307(3) 0.0296(9) Uani 1 1 d . . . . .
C21 C 0.0198(3) 0.1985(3) 0.3983(3) 0.0433(12) Uani 1 1 d . . . . .
H21 H 0.0617 0.1559 0.3972 0.052 Uiso 1 1 calc R . . . .
C22 C -0.0286(4) 0.2023(4) 0.4649(4) 0.0596(17) Uani 1 1 d . . . . .
H22 H -0.0195 0.1620 0.5081 0.072 Uiso 1 1 calc R . . . .
C23 C -0.0911(4) 0.2653(4) 0.4687(4) 0.0614(17) Uani 1 1 d . . . . .
H23 H -0.1225 0.2675 0.5152 0.074 Uiso 1 1 calc R . . . .
C24 C -0.1075(3) 0.3243(4) 0.4053(3) 0.0458(13) Uani 1 1 d . . . . .
H24 H -0.1506 0.3654 0.4084 0.055 Uiso 1 1 calc R . . . .
C25 C 0.2289(7) -0.0659(4) 0.5137(4) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.2235 -0.0925 0.5673 0.141 Uiso 1 1 calc GR . . . .
H25B H 0.2800 -0.0866 0.4916 0.141 Uiso 1 1 calc GR . . . .
H25C H 0.1799 -0.0806 0.4756 0.141 Uiso 1 1 calc GR . . . .
C26 C 0.2338(4) 0.0305(3) 0.5239(3) 0.0482(14) Uani 1 1 d . . . . .
C27 C 0.2506(3) 0.1661(3) 0.5006(3) 0.0380(11) Uani 1 1 d . . . . .
H27 H 0.2588 0.2176 0.4720 0.046 Uiso 1 1 calc R . . . .
C28 C 0.2367(4) 0.1605(3) 0.5813(3) 0.0473(14) Uani 1 1 d . . . . .
H28 H 0.2365 0.2060 0.6195 0.057 Uiso 1 1 calc R . . . .
C29 C 0.1962(4) 0.0426(4) 0.6727(3) 0.0586(17) Uani 1 1 d . . . . .
C30 C 0.2339(4) 0.0766(4) 0.7489(3) 0.0535(16) Uani 1 1 d . . . . .
H30 H 0.2769 0.1184 0.7520 0.064 Uiso 1 1 calc R . . . .
C31 C 0.2011(4) 0.0421(4) 0.8191(3) 0.0615(17) Uani 1 1 d . . . . .
C32 C 0.1151(7) -0.0487(6) 0.7407(4) 0.116(4) Uani 1 1 d . . . . .
H32 H 0.0739 -0.0924 0.7379 0.139 Uiso 1 1 calc R . . . .
C33 C 0.3207(4) 0.0914(5) 0.9217(4) 0.0676(19) Uani 1 1 d . . . . .
H33 H 0.3631 0.0981 0.8852 0.081 Uiso 1 1 calc R . . . .
C34 C 0.3294(4) 0.1032(5) 1.0032(3) 0.0612(17) Uani 1 1 d . . . . .
H34 H 0.3806 0.1170 1.0346 0.073 Uiso 1 1 calc R . . . .
C35 C 0.1957(4) 0.0709(3) 0.9738(3) 0.0448(13) Uani 1 1 d . . . . .
C36 C 0.1039(4) 0.0567(5) 0.9797(4) 0.0672(19) Uani 1 1 d . . . . .
H36A H 0.0714 0.0876 0.9352 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.0888 0.0776 1.0329 0.101 Uiso 1 1 calc GR . . . .
H36C H 0.0915 -0.0043 0.9748 0.101 Uiso 1 1 calc GR . . . .


_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 Co2 2.8459(10) . ?
Co1 O2 2.104(3) . ?
Co1 O4 2.013(3) 2_545 ?
Co1 O5 2.018(3) . ?
Co1 O8 2.009(4) 2_645 ?
Co1 N1 2.047(3) . ?
Co2 O1 2.005(3) . ?
Co2 O3 2.029(3) 2_545 ?
Co2 O6 2.036(3) . ?
Co2 O7 2.064(3) 2_645 ?
Co2 N6 2.044(4) 1_554 ?
O1 C13 1.254(5) . ?
O2 C13 1.246(5) . ?
O3 Co2 2.029(3) 2 ?
O3 C18 1.248(6) . ?
O4 Co1 2.013(3) 2 ?
O4 C18 1.253(6) . ?
O5 C1 1.260(5) . ?
O6 C1 1.257(5) . ?
O7 Co2 2.064(3) 2_655 ?
O7 C6 1.244(6) . ?
O8 Co1 2.009(4) 2_655 ?
O8 C6 1.248(6) . ?
N1 C26 1.291(6) . ?
N1 C27 1.380(5) . ?
N2 C26 1.369(6) . ?
N2 C28 1.364(6) . ?
N2 C29 1.415(6) . ?
N3 C29 1.318(7) . ?
N3 C32 1.340(8) . ?
N4 C31 1.322(8) . ?
N4 C32 1.339(8) . ?
N5 C31 1.431(6) . ?
N5 C33 1.356(8) . ?
N5 C35 1.400(6) . ?
N6 Co2 2.044(4) 1_556 ?
N6 C34 1.409(7) . ?
N6 C35 1.293(6) . ?
C1 C2 1.515(5) . ?
C2 C3 1.386(6) . ?
C2 C8 1.433(6) . ?
C3 C4 1.393(6) . ?
C4 C5 1.358(7) . ?
C5 C6 1.506(6) . ?
C5 C7 1.429(6) . ?
C7 C8 1.430(6) . ?
C7 C12 1.438(7) . ?
C8 C9 1.423(7) . ?
C9 C10 1.358(9) . ?
C10 C11 1.395(10) . ?
C11 C12 1.322(9) . ?
C13 C14 1.503(6) . ?
C14 C15 1.364(6) . ?
C14 C20 1.421(6) . ?
C15 C16 1.395(6) . ?
C16 C17 1.367(6) . ?
C17 C18 1.509(6) . ?
C17 C19 1.431(6) . ?
C19 C20 1.435(6) . ?
C19 C24 1.435(6) . ?
C20 C21 1.420(6) . ?
C21 C22 1.367(7) . ?
C22 C23 1.383(8) . ?
C23 C24 1.367(7) . ?
C25 C26 1.492(7) . ?
C27 C28 1.332(6) . ?
C29 C30 1.404(7) . ?
C30 C31 1.383(7) . ?
C33 C34 1.311(8) . ?
C35 C36 1.468(8) . ?

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
O2 Co1 Co2 73.20(10) . . ?
O4 Co1 Co2 79.37(11) 2_545 . ?
O4 Co1 O2 86.94(17) 2_545 . ?
O4 Co1 O5 161.20(14) 2_545 . ?
O4 Co1 N1 101.68(15) 2_545 . ?
O5 Co1 Co2 81.88(9) . . ?
O5 Co1 O2 86.43(16) . . ?
O5 Co1 N1 95.71(14) . . ?
O8 Co1 Co2 89.79(12) 2_645 . ?
O8 Co1 O2 162.97(16) 2_645 . ?
O8 Co1 O4 89.34(18) 2_645 2_545 ?
O8 Co1 O5 91.88(17) 2_645 . ?
O8 Co1 N1 108.57(16) 2_645 . ?
N1 Co1 Co2 161.59(11) . . ?
N1 Co1 O2 88.46(14) . . ?
O1 Co2 Co1 88.81(10) . . ?
O1 Co2 O3 90.62(16) . 2_545 ?
O1 Co2 O6 92.20(15) . . ?
O1 Co2 O7 160.40(15) . 2_645 ?
O1 Co2 N6 104.26(15) . 1_554 ?
O3 Co2 Co1 82.21(10) 2_545 . ?
O3 Co2 O6 162.44(13) 2_545 . ?
O3 Co2 O7 86.68(16) 2_545 2_645 ?
O3 Co2 N6 100.12(15) 2_545 1_554 ?
O6 Co2 Co1 80.53(9) . . ?
O6 Co2 O7 84.87(15) . 2_645 ?
O6 Co2 N6 95.97(15) . 1_554 ?
O7 Co2 Co1 71.59(12) 2_645 . ?
N6 Co2 Co1 166.64(11) 1_554 . ?
N6 Co2 O7 95.32(16) 1_554 2_645 ?
C13 O1 Co2 118.9(3) . . ?
C13 O2 Co1 133.4(3) . . ?
C18 O3 Co2 124.1(3) . 2 ?
C18 O4 Co1 128.2(3) . 2 ?
C1 O5 Co1 126.0(3) . . ?
C1 O6 Co2 126.6(3) . . ?
C6 O7 Co2 136.6(4) . 2_655 ?
C6 O8 Co1 116.3(3) . 2_655 ?
C26 N1 Co1 131.8(3) . . ?
C26 N1 C27 106.4(4) . . ?
C27 N1 Co1 121.2(3) . . ?
C26 N2 C29 129.0(5) . . ?
C28 N2 C26 107.1(4) . . ?
C28 N2 C29 123.7(4) . . ?
C29 N3 C32 115.1(5) . . ?
C31 N4 C32 114.8(5) . . ?
C33 N5 C31 126.5(5) . . ?
C33 N5 C35 107.5(4) . . ?
C35 N5 C31 126.0(5) . . ?
C34 N6 Co2 122.3(3) . 1_556 ?
C35 N6 Co2 130.7(4) . 1_556 ?
C35 N6 C34 106.1(4) . . ?
O5 C1 C2 119.3(4) . . ?
O6 C1 O5 124.6(4) . . ?
O6 C1 C2 116.1(4) . . ?
C3 C2 C1 115.8(4) . . ?
C3 C2 C8 119.3(4) . . ?
C8 C2 C1 124.9(4) . . ?
C2 C3 C4 121.1(4) . . ?
C5 C4 C3 121.5(4) . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 C7 119.9(4) . . ?
C7 C5 C6 123.1(4) . . ?
O7 C6 O8 124.2(5) . . ?
O7 C6 C5 119.5(5) . . ?
O8 C6 C5 116.3(5) . . ?
C5 C7 C8 119.4(4) . . ?
C5 C7 C12 122.7(4) . . ?
C8 C7 C12 117.9(5) . . ?
C7 C8 C2 118.8(4) . . ?
C9 C8 C2 122.8(4) . . ?
C9 C8 C7 118.3(4) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 121.1(6) . . ?
C12 C11 C10 121.0(6) . . ?
C11 C12 C7 121.3(6) . . ?
O1 C13 C14 116.8(4) . . ?
O2 C13 O1 124.1(4) . . ?
O2 C13 C14 119.0(4) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C20 119.3(4) . . ?
C20 C14 C13 123.8(4) . . ?
C14 C15 C16 121.6(4) . . ?
C17 C16 C15 121.6(4) . . ?
C16 C17 C18 116.5(4) . . ?
C16 C17 C19 119.0(4) . . ?
C19 C17 C18 124.6(4) . . ?
O3 C18 O4 124.7(4) . . ?
O3 C18 C17 119.6(4) . . ?
O4 C18 C17 115.7(4) . . ?
C17 C19 C20 119.1(4) . . ?
C17 C19 C24 122.2(4) . . ?
C24 C19 C20 118.6(4) . . ?
C14 C20 C19 119.3(4) . . ?
C21 C20 C14 122.6(4) . . ?
C21 C20 C19 118.0(4) . . ?
C22 C21 C20 121.2(5) . . ?
C21 C22 C23 120.9(5) . . ?
C24 C23 C22 121.1(5) . . ?
C23 C24 C19 120.2(5) . . ?
N1 C26 N2 110.3(4) . . ?
N1 C26 C25 124.6(5) . . ?
N2 C26 C25 125.1(5) . . ?
C28 C27 N1 109.9(4) . . ?
C27 C28 N2 106.1(4) . . ?
N3 C29 N2 116.9(5) . . ?
N3 C29 C30 124.1(5) . . ?
C30 C29 N2 119.0(5) . . ?
C31 C30 C29 113.8(5) . . ?
N4 C31 N5 115.7(5) . . ?
N4 C31 C30 124.8(5) . . ?
C30 C31 N5 119.0(5) . . ?
N4 C32 N3 127.3(7) . . ?
C34 C33 N5 106.9(5) . . ?
C33 C34 N6 110.3(6) . . ?
N5 C35 C36 126.5(5) . . ?
N6 C35 N5 109.1(5) . . ?
N6 C35 C36 124.4(5) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# 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 0.000 0.000 0.000 49 29 ' '
2 0.000 0.000 0.500 45 22 ' '
3 0.500 0.000 0.500 30 16 ' '
4 0.000 0.500 1.000 45 23 ' '
5 1.000 0.500 0.500 49 27 ' '
6 0.500 0.500 0.000 30 16 ' '
_platon_squeeze_details          ?


