# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_6_sq
_database_code_depnum_ccdc_archive 'CCDC 1882339'
loop_
_audit_author_name
_audit_author_address
SQGWIT1993 'Wuhan Institute of Technology'
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Co N12, O4 S [+ solvent]'
_chemical_formula_sum            'C36 H36 Co N12 O4 S'
_chemical_formula_weight         791.76

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   19.6072(6)
_cell_length_b                   19.6072(6)
_cell_length_c                   24.0094(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7993.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3914
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19116
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         25.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8741
_reflns_number_gt                5531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+4.3813P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8741
_refine_ls_number_parameters     718
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.083
_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
C1 C 0.2764(7) 0.6900(7) 0.4174(5) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.2548(8) 0.6097(7) 0.4169(5) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.2005 0.5708 0.4162 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2131(7) 0.7105(8) 0.4180(6) 0.062(4) Uani 1 1 d . . . . .
H3A H 0.1763 0.6817 0.4489 0.074 Uiso 1 1 calc R U . . .
H3B H 0.2369 0.7675 0.4255 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1058(7) 0.6229(6) 0.3551(5) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.0816 0.5810 0.3812 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1874(7) 0.7350(7) 0.3169(6) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.2308 0.7865 0.3111 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1336(7) 0.6913(7) 0.2801(6) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.1314 0.7067 0.2429 0.067 Uiso 1 1 calc R U . . .
C7 C -0.2664(7) 0.3253(7) 0.0833(4) 0.045(3) Uani 1 1 d . . . . .
C8 C -0.3407(7) 0.2593(7) 0.0834(5) 0.048(3) Uani 1 1 d . . . . .
H8 H -0.3460 0.2084 0.0836 0.058 Uiso 1 1 calc R U . . .
C9 C -0.1942(7) 0.3179(7) 0.0850(5) 0.052(3) Uani 1 1 d . . . . .
H9A H -0.2087 0.2628 0.0766 0.062 Uiso 1 1 calc R U . . .
H9B H -0.1568 0.3521 0.0560 0.062 Uiso 1 1 calc R U . . .
C10 C -0.1023(6) 0.4134(6) 0.1544(4) 0.034(2) Uani 1 1 d . . . . .
H10 H -0.0817 0.4578 0.1303 0.041 Uiso 1 1 calc R U . . .
C11 C -0.1715(7) 0.2928(7) 0.1844(6) 0.052(3) Uani 1 1 d . . . . .
H11 H -0.2069 0.2377 0.1860 0.062 Uiso 1 1 calc R U . . .
C12 C -0.1267(7) 0.3400(6) 0.2270(5) 0.046(3) Uani 1 1 d . . . . .
H12 H -0.1263 0.3233 0.2641 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0983(6) 0.7995(6) 0.0963(4) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.1141(6) 0.8755(6) 0.1041(4) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.0715 0.8853 0.1069 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1903(6) 0.9379(6) 0.1080(4) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.2523(6) 0.9230(6) 0.1026(4) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.3051 0.9654 0.1047 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2379(6) 0.8469(6) 0.0941(5) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.1611(6) 0.7852(6) 0.0909(4) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.1510 0.7330 0.0849 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0134(6) 0.7310(6) 0.0929(4) 0.041(3) Uani 1 1 d . . . . .
H19A H -0.0224 0.7520 0.0854 0.049 Uiso 1 1 calc R U . . .
H19B H 0.0087 0.6961 0.0616 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0008(6) 0.6240(6) 0.1561(5) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.0196 0.6016 0.1306 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0379(7) 0.7032(7) 0.1920(5) 0.054(3) Uani 1 1 d . . . . .
H21 H -0.0487 0.7449 0.1969 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0464(8) 0.6486(7) 0.2301(5) 0.054(3) Uani 1 1 d . . . . .
H22 H -0.0654 0.6453 0.2670 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2070(7) 1.0217(6) 0.1165(4) 0.043(3) Uani 1 1 d . . . . .
H23A H 0.2641 1.0590 0.1118 0.051 Uiso 1 1 calc R U . . .
H23B H 0.1782 1.0343 0.0884 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1088(6) 1.0152(6) 0.1870(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.0672 1.0011 0.1612 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2238(6) 1.0458(6) 0.2215(5) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.2768 1.0576 0.2251 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1752(6) 1.0416(6) 0.2637(4) 0.034(2) Uani 1 1 d . . . . .
H26 H 0.1886 1.0500 0.3021 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3044(6) 0.8309(7) 0.0861(5) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.2829 0.7763 0.0725 0.054 Uiso 1 1 calc R U . . .
H27B H 0.3403 0.8669 0.0571 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4128(6) 0.9085(6) 0.1524(5) 0.038(2) Uani 1 1 d . . . . .
H28 H 0.4372 0.9542 0.1296 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3293(7) 0.7897(7) 0.1821(6) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.2860 0.7376 0.1848 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3850(6) 0.8297(7) 0.2217(5) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.3869 0.8089 0.2570 0.056 Uiso 1 1 calc R U . . .
C31 C -0.1690(5) 1.1149(5) 0.4480(4) 0.030(2) Uani 1 1 d . . . . .
C32 C -0.2328(6) 1.1263(6) 0.4448(4) 0.032(2) Uani 1 1 d . . . . .
H32 H -0.2843 1.0827 0.4497 0.039 Uiso 1 1 calc R U . . .
C33 C -0.2229(6) 1.2005(6) 0.4343(4) 0.038(2) Uani 1 1 d . . . . .
C34 C -0.1482(7) 1.2638(6) 0.4292(5) 0.044(3) Uani 1 1 d . . . . .
H34 H -0.1414 1.3147 0.4228 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0821(6) 1.2550(5) 0.4333(4) 0.036(2) Uani 1 1 d . . . . .
C36 C -0.0931(6) 1.1813(6) 0.4429(4) 0.035(2) Uani 1 1 d . . . . .
H36 H -0.0484 1.1747 0.4462 0.041 Uiso 1 1 calc R U . . .
C37 C -0.1774(6) 1.0359(5) 0.4579(4) 0.035(2) Uani 1 1 d . . . . .
H37A H -0.1388 1.0404 0.4863 0.042 Uiso 1 1 calc R U . . .
H37B H -0.2309 0.9993 0.4721 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0960(6) 1.0125(6) 0.3901(4) 0.029(2) Uani 1 1 d . . . . .
H38 H -0.0494 1.0366 0.4120 0.035 Uiso 1 1 calc R U . . .
C39 C -0.2163(6) 0.9672(7) 0.3634(5) 0.043(3) Uani 1 1 d . . . . .
H39 H -0.2702 0.9531 0.3621 0.052 Uiso 1 1 calc R U . . .
C40 C -0.1755(6) 0.9549(6) 0.3239(5) 0.037(3) Uani 1 1 d . . . . .
H40 H -0.1966 0.9298 0.2892 0.045 Uiso 1 1 calc R U . . .
C41 C -0.2940(7) 1.2094(7) 0.4282(5) 0.049(3) Uani 1 1 d . . . . .
H41A H -0.3330 1.1776 0.4572 0.059 Uiso 1 1 calc R U . . .
H41B H -0.2786 1.2652 0.4341 0.059 Uiso 1 1 calc R U . . .
C42 C -0.3837(6) 1.1102(7) 0.3597(5) 0.039(3) Uani 1 1 d . . . . .
H42 H -0.4058 1.0679 0.3856 0.046 Uiso 1 1 calc R U . . .
C43 C -0.3097(7) 1.2280(7) 0.3246(5) 0.048(3) Uani 1 1 d . . . . .
H43 H -0.2713 1.2821 0.3206 0.057 Uiso 1 1 calc R U . . .
C44 C -0.3541(7) 1.1795(7) 0.2849(5) 0.049(3) Uani 1 1 d . . . . .
H44 H -0.3537 1.1944 0.2472 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0007(7) 1.3251(7) 0.4296(5) 0.053(3) Uani 1 1 d . . . . .
H45A H 0.0074 1.3647 0.4579 0.063 Uiso 1 1 calc R U . . .
H45B H 0.0392 1.3077 0.4378 0.063 Uiso 1 1 calc R U . . .
C46 C 0.0039(7) 1.4202(6) 0.3586(5) 0.041(3) Uani 1 1 d . . . . .
H46 H -0.0145 1.4453 0.3833 0.050 Uiso 1 1 calc R U . . .
C47 C 0.0413(6) 1.3398(6) 0.3273(5) 0.039(3) Uani 1 1 d . . . . .
H47 H 0.0543 1.2992 0.3248 0.046 Uiso 1 1 calc R U . . .
C48 C 0.0436(7) 1.3875(6) 0.2855(5) 0.043(3) Uani 1 1 d . . . . .
H48 H 0.0591 1.3857 0.2483 0.052 Uiso 1 1 calc R U . . .
Co1 Co -0.00209(8) 0.51745(7) 0.25568(7) 0.0351(3) Uani 1 1 d . . . . .
Co2 Co 0.0000 1.0000 0.28994(10) 0.0290(5) Uani 1 3 d S T P . .
N1 N 0.0804(6) 0.6192(5) 0.3037(4) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.1688(6) 0.6918(6) 0.3660(5) 0.051(3) Uani 1 1 d . . . . .
N3 N -0.0823(5) 0.4160(5) 0.2073(4) 0.037(2) Uani 1 1 d . . . . .
N4 N -0.1557(5) 0.3398(5) 0.1393(4) 0.041(2) Uani 1 1 d . . . . .
N5 N -0.0233(5) 0.5985(5) 0.2075(4) 0.038(2) Uani 1 1 d . . . . .
N6 N -0.0103(5) 0.6855(5) 0.1445(4) 0.034(2) Uani 1 1 d . . . . .
N7 N 0.1030(5) 1.0231(5) 0.2410(3) 0.0320(19) Uani 1 1 d . . . . .
N8 N 0.1820(5) 1.0300(5) 0.1732(3) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.4387(5) 0.9050(5) 0.2033(4) 0.039(2) Uani 1 1 d . . . . .
N10 N 0.3490(5) 0.8411(5) 0.1367(4) 0.040(2) Uani 1 1 d . . . . .
N11 N -0.1004(5) 0.9831(5) 0.3402(3) 0.0294(19) Uani 1 1 d . . . . .
N12 N -0.1642(5) 1.0046(5) 0.4063(4) 0.0328(19) Uani 1 1 d . . . . .
N13 N -0.4023(5) 1.1022(5) 0.3058(4) 0.037(2) Uani 1 1 d . . . . .
N14 N -0.3302(5) 1.1843(6) 0.3733(4) 0.043(2) Uani 1 1 d . . . . .
N15 N 0.0201(5) 1.4392(5) 0.3045(4) 0.041(2) Uani 1 1 d . . . . .
N16 N 0.0167(5) 1.3616(5) 0.3734(4) 0.040(2) Uani 1 1 d . . . . .
S1B S 0.0000 0.0000 0.5282(5) 0.041(3) Uiso 0.68(2) 3 d DS U P A 1
O1B O 0.0193(17) 0.0173(19) 0.5871(6) 0.035(7) Uiso 0.226(7) 1 d D U P A 1
O2B O -0.0019(15) 0.0668(15) 0.5010(16) 0.025(7) Uiso 0.226(7) 1 d D U P A 1
O3B O -0.0789(12) -0.0698(13) 0.5211(14) 0.043(7) Uiso 0.226(7) 1 d D U P A 1
O4B O 0.0571(16) -0.0153(17) 0.5003(17) 0.033(7) Uiso 0.226(7) 1 d D U P A 1
S1Y S 0.0000 0.0000 0.5445(10) 0.045(6) Uiso 0.32(2) 3 d DS U P A 2
O1Y O 0.006(5) -0.016(4) 0.4864(11) 0.038(9) Uiso 0.107(7) 1 d D U P A 2
O2Y O 0.058(3) -0.009(3) 0.578(2) 0.033(9) Uiso 0.107(7) 1 d D U P A 2
O3Y O 0.020(3) 0.0836(13) 0.551(3) 0.049(9) Uiso 0.107(7) 1 d D U P A 2
O4Y O -0.0790(19) -0.050(3) 0.566(3) 0.041(9) Uiso 0.107(7) 1 d D U P A 2
S1A S 0.5042(9) 0.9899(8) 0.5055(6) 0.051(3) Uani 0.57(2) 1 d D U P B 3
O1A O 0.5672(10) 0.9796(12) 0.5292(9) 0.078(5) Uani 0.57(2) 1 d D U P B 3
O2A O 0.4650(13) 1.0044(12) 0.5520(6) 0.078(5) Uani 0.57(2) 1 d D U P B 3
O3A O 0.5359(12) 1.0558(10) 0.4669(7) 0.079(6) Uani 0.57(2) 1 d D U P B 3
O4A O 0.4448(14) 0.9172(10) 0.4775(9) 0.099(7) Uani 0.57(2) 1 d D U P B 3
S1Z S 0.4933(13) 0.9928(12) 0.5071(9) 0.057(5) Uani 0.43(2) 1 d D U P B 4
O1Z O 0.5601(14) 1.0062(15) 0.5414(10) 0.083(8) Uani 0.43(2) 1 d D U P B 4
O2Z O 0.4237(15) 0.9632(16) 0.5439(9) 0.073(6) Uani 0.43(2) 1 d D U P B 4
O3Z O 0.5063(19) 1.0640(12) 0.4789(10) 0.079(7) Uani 0.43(2) 1 d D U P B 4
O4Z O 0.4778(15) 0.9327(13) 0.4644(8) 0.060(6) Uani 0.43(2) 1 d D U P B 4


_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 1.371(16) 3_565 ?
C1 C2 1.411(15) . ?
C1 C3 1.482(16) . ?
C2 C1 1.371(16) 2_665 ?
C3 N2 1.460(16) . ?
C4 N1 1.319(15) . ?
C4 N2 1.324(14) . ?
C5 C6 1.313(18) . ?
C5 N2 1.390(16) . ?
C6 N1 1.391(14) . ?
C7 C8 1.383(15) . ?
C7 C8 1.401(15) 2_565 ?
C7 C9 1.494(16) . ?
C8 C7 1.401(16) 3_455 ?
C9 N4 1.459(15) . ?
C10 N3 1.324(13) . ?
C10 N4 1.341(13) . ?
C11 N4 1.352(15) . ?
C11 C12 1.365(17) . ?
C12 N3 1.380(13) . ?
C13 C14 1.373(14) . ?
C13 C18 1.399(14) . ?
C13 C19 1.532(14) . ?
C14 C15 1.382(14) . ?
C15 C16 1.391(14) . ?
C15 C23 1.520(14) . ?
C16 C17 1.388(14) . ?
C17 C18 1.384(13) . ?
C17 C27 1.498(14) . ?
C19 N6 1.461(13) . ?
C20 N5 1.322(13) . ?
C20 N6 1.339(12) . ?
C21 C22 1.354(16) . ?
C21 N6 1.376(14) . ?
C22 N5 1.382(13) . ?
C23 N8 1.482(12) . ?
C24 N7 1.317(13) . ?
C24 N8 1.356(12) . ?
C25 N8 1.363(13) . ?
C25 C26 1.365(14) . ?
C26 N7 1.385(13) . ?
C27 N10 1.453(14) . ?
C28 N9 1.337(13) . ?
C28 N10 1.342(13) . ?
C29 C30 1.361(18) . ?
C29 N10 1.401(16) . ?
C30 N9 1.389(14) . ?
C31 C32 1.378(13) . ?
C31 C36 1.410(13) . ?
C31 C37 1.492(13) . ?
C32 C33 1.392(13) . ?
C33 C34 1.373(15) . ?
C33 C41 1.495(14) . ?
C34 C35 1.394(15) . ?
C35 C36 1.371(13) . ?
C35 C45 1.517(14) . ?
C37 N12 1.462(13) . ?
C38 N11 1.314(12) . ?
C38 N12 1.325(12) . ?
C39 C40 1.338(15) . ?
C39 N12 1.375(13) . ?
C40 N11 1.346(12) . ?
C41 N14 1.461(14) . ?
C42 N13 1.332(13) . ?
C42 N14 1.340(14) . ?
C43 C44 1.320(16) . ?
C43 N14 1.385(15) . ?
C44 N13 1.416(15) . ?
C45 N16 1.486(13) . ?
C46 N16 1.342(13) . ?
C46 N15 1.344(13) . ?
C47 C48 1.358(15) . ?
C47 N16 1.359(15) . ?
C48 N15 1.383(13) . ?
Co1 N15 2.141(9) 1_545 ?
Co1 N13 2.155(9) 2_675 ?
Co1 N3 2.157(9) . ?
Co1 N1 2.168(10) . ?
Co1 N5 2.168(9) . ?
Co1 N9 2.168(9) 2_665 ?
Co2 N7 2.178(8) . ?
Co2 N7 2.178(8) 3_465 ?
Co2 N7 2.178(8) 2_675 ?
Co2 N11 2.188(8) . ?
Co2 N11 2.188(8) 3_465 ?
Co2 N11 2.188(8) 2_675 ?
N9 Co1 2.168(9) 3_565 ?
N13 Co1 2.155(9) 3_465 ?
N15 Co1 2.141(9) 1_565 ?
S1B O4B 1.460(16) . ?
S1B O4B 1.460(16) 3 ?
S1B O4B 1.460(16) 2 ?
S1B O1B 1.460(14) 3 ?
S1B O1B 1.460(14) 2 ?
S1B O1B 1.460(14) . ?
S1B O3B 1.475(15) 3 ?
S1B O3B 1.475(15) . ?
S1B O3B 1.475(15) 2 ?
S1B O2B 1.480(16) . ?
S1B O2B 1.480(16) 2 ?
S1B O2B 1.480(16) 3 ?
O1B O1B 0.63(4) 2 ?
O1B O1B 0.63(4) 3 ?
O2B O4B 0.30(4) 2 ?
O2B O3B 0.53(5) 3 ?
O3B O2B 0.53(5) 2 ?
O3B O4B 0.54(5) 3 ?
O4B O2B 0.30(4) 3 ?
O4B O3B 0.54(5) 2 ?
S1Y O1Y 1.446(17) 3 ?
S1Y O1Y 1.446(17) 2 ?
S1Y O1Y 1.446(17) . ?
S1Y O4Y 1.456(18) . ?
S1Y O4Y 1.456(18) 3 ?
S1Y O4Y 1.456(18) 2 ?
S1Y O2Y 1.471(18) 3 ?
S1Y O2Y 1.471(18) . ?
S1Y O2Y 1.471(18) 2 ?
S1Y O3Y 1.492(18) 2 ?
S1Y O3Y 1.492(18) 3 ?
S1Y O3Y 1.492(18) . ?
O1Y O1Y 0.66(8) 2 ?
O1Y O1Y 0.66(8) 3 ?
O2Y O4Y 0.44(8) 2 ?
O2Y O3Y 0.71(8) 3 ?
O3Y O4Y 0.43(11) 3 ?
O3Y O2Y 0.71(8) 2 ?
O4Y O3Y 0.43(11) 2 ?
O4Y O2Y 0.44(8) 3 ?
S1A O3A 1.454(14) . ?
S1A O1A 1.461(15) . ?
S1A O2A 1.463(15) . ?
S1A O4A 1.477(14) . ?
S1Z O3Z 1.454(16) . ?
S1Z O1Z 1.455(17) . ?
S1Z O4Z 1.476(17) . ?
S1Z O2Z 1.478(17) . ?

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 C2 118.3(13) 3_565 . ?
C2 C1 C3 123.2(12) 3_565 . ?
C2 C1 C3 118.5(12) . . ?
C1 C2 C1 121.7(13) 2_665 . ?
N2 C3 C1 113.4(9) . . ?
N1 C4 N2 112.0(11) . . ?
C6 C5 N2 107.0(11) . . ?
C5 C6 N1 109.8(12) . . ?
C8 C7 C8 119.1(13) . 2_565 ?
C8 C7 C9 121.0(12) . . ?
C8 C7 C9 119.9(12) 2_565 . ?
C7 C8 C7 120.9(13) . 3_455 ?
N4 C9 C7 111.8(9) . . ?
N3 C10 N4 110.9(9) . . ?
N4 C11 C12 106.7(10) . . ?
C11 C12 N3 108.6(10) . . ?
C14 C13 C18 119.1(9) . . ?
C14 C13 C19 121.0(10) . . ?
C18 C13 C19 119.9(9) . . ?
C13 C14 C15 121.8(10) . . ?
C14 C15 C16 118.7(10) . . ?
C14 C15 C23 121.3(10) . . ?
C16 C15 C23 120.0(10) . . ?
C17 C16 C15 120.6(10) . . ?
C18 C17 C16 119.8(10) . . ?
C18 C17 C27 119.3(10) . . ?
C16 C17 C27 120.9(9) . . ?
C17 C18 C13 120.0(9) . . ?
N6 C19 C13 111.4(8) . . ?
N5 C20 N6 111.3(9) . . ?
C22 C21 N6 105.7(10) . . ?
C21 C22 N5 109.9(11) . . ?
N8 C23 C15 109.8(8) . . ?
N7 C24 N8 111.2(9) . . ?
N8 C25 C26 107.2(9) . . ?
C25 C26 N7 108.4(9) . . ?
N10 C27 C17 113.0(9) . . ?
N9 C28 N10 113.4(10) . . ?
C30 C29 N10 106.0(10) . . ?
C29 C30 N9 110.7(11) . . ?
C32 C31 C36 118.0(9) . . ?
C32 C31 C37 122.7(8) . . ?
C36 C31 C37 119.3(8) . . ?
C31 C32 C33 121.2(9) . . ?
C34 C33 C32 119.3(10) . . ?
C34 C33 C41 121.4(9) . . ?
C32 C33 C41 119.3(10) . . ?
C33 C34 C35 121.3(9) . . ?
C36 C35 C34 118.5(9) . . ?
C36 C35 C45 119.8(10) . . ?
C34 C35 C45 121.7(9) . . ?
C35 C36 C31 121.7(9) . . ?
N12 C37 C31 110.6(8) . . ?
N11 C38 N12 112.0(9) . . ?
C40 C39 N12 105.9(9) . . ?
C39 C40 N11 110.5(10) . . ?
N14 C41 C33 112.0(9) . . ?
N13 C42 N14 112.6(11) . . ?
C44 C43 N14 106.3(10) . . ?
C43 C44 N13 111.3(11) . . ?
N16 C45 C35 111.2(8) . . ?
N16 C46 N15 112.0(10) . . ?
C48 C47 N16 106.3(9) . . ?
C47 C48 N15 110.7(11) . . ?
N15 Co1 N13 92.4(3) 1_545 2_675 ?
N15 Co1 N3 87.1(3) 1_545 . ?
N13 Co1 N3 86.8(3) 2_675 . ?
N15 Co1 N1 92.5(3) 1_545 . ?
N13 Co1 N1 94.2(4) 2_675 . ?
N3 Co1 N1 178.9(3) . . ?
N15 Co1 N5 178.9(4) 1_545 . ?
N13 Co1 N5 87.4(3) 2_675 . ?
N3 Co1 N5 94.0(3) . . ?
N1 Co1 N5 86.4(4) . . ?
N15 Co1 N9 86.8(3) 1_545 2_665 ?
N13 Co1 N9 177.0(4) 2_675 2_665 ?
N3 Co1 N9 90.3(3) . 2_665 ?
N1 Co1 N9 88.7(4) . 2_665 ?
N5 Co1 N9 93.4(3) . 2_665 ?
N7 Co2 N7 93.7(3) . 3_465 ?
N7 Co2 N7 93.7(3) . 2_675 ?
N7 Co2 N7 93.7(3) 3_465 2_675 ?
N7 Co2 N11 177.1(3) . . ?
N7 Co2 N11 88.9(3) 3_465 . ?
N7 Co2 N11 84.9(3) 2_675 . ?
N7 Co2 N11 84.9(3) . 3_465 ?
N7 Co2 N11 177.1(3) 3_465 3_465 ?
N7 Co2 N11 88.9(3) 2_675 3_465 ?
N11 Co2 N11 92.5(3) . 3_465 ?
N7 Co2 N11 88.9(3) . 2_675 ?
N7 Co2 N11 84.9(3) 3_465 2_675 ?
N7 Co2 N11 177.1(3) 2_675 2_675 ?
N11 Co2 N11 92.5(3) . 2_675 ?
N11 Co2 N11 92.5(3) 3_465 2_675 ?
C4 N1 C6 104.8(11) . . ?
C4 N1 Co1 129.5(7) . . ?
C6 N1 Co1 123.6(9) . . ?
C4 N2 C5 106.3(11) . . ?
C4 N2 C3 124.1(12) . . ?
C5 N2 C3 129.1(11) . . ?
C10 N3 C12 105.8(9) . . ?
C10 N3 Co1 128.1(7) . . ?
C12 N3 Co1 125.9(8) . . ?
C10 N4 C11 107.9(9) . . ?
C10 N4 C9 124.7(10) . . ?
C11 N4 C9 127.2(10) . . ?
C20 N5 C22 105.3(9) . . ?
C20 N5 Co1 128.7(7) . . ?
C22 N5 Co1 124.2(8) . . ?
C20 N6 C21 107.7(9) . . ?
C20 N6 C19 125.5(9) . . ?
C21 N6 C19 126.4(9) . . ?
C24 N7 C26 106.2(9) . . ?
C24 N7 Co2 129.2(7) . . ?
C26 N7 Co2 124.2(7) . . ?
C24 N8 C25 106.9(8) . . ?
C24 N8 C23 125.0(9) . . ?
C25 N8 C23 127.8(9) . . ?
C28 N9 C30 103.9(9) . . ?
C28 N9 Co1 128.0(7) . 3_565 ?
C30 N9 Co1 125.5(8) . 3_565 ?
C28 N10 C29 105.9(10) . . ?
C28 N10 C27 124.9(10) . . ?
C29 N10 C27 128.5(10) . . ?
C38 N11 C40 105.3(8) . . ?
C38 N11 Co2 125.4(7) . . ?
C40 N11 Co2 128.2(7) . . ?
C38 N12 C39 106.3(9) . . ?
C38 N12 C37 125.4(9) . . ?
C39 N12 C37 128.1(9) . . ?
C42 N13 C44 102.7(9) . . ?
C42 N13 Co1 132.7(8) . 3_465 ?
C44 N13 Co1 124.6(7) . 3_465 ?
C42 N14 C43 107.0(9) . . ?
C42 N14 C41 124.8(10) . . ?
C43 N14 C41 127.7(10) . . ?
C46 N15 C48 103.6(9) . . ?
C46 N15 Co1 128.5(7) . 1_565 ?
C48 N15 Co1 127.3(8) . 1_565 ?
C46 N16 C47 107.5(9) . . ?
C46 N16 C45 124.7(11) . . ?
C47 N16 C45 127.7(10) . . ?
O4B S1B O4B 101(2) . 3 ?
O4B S1B O4B 101(2) . 2 ?
O4B S1B O4B 101(2) 3 2 ?
O4B S1B O1B 108(3) . 3 ?
O4B S1B O1B 110.9(14) 3 3 ?
O4B S1B O1B 132(2) 2 3 ?
O4B S1B O1B 132(2) . 2 ?
O4B S1B O1B 108(3) 3 2 ?
O4B S1B O1B 110.9(14) 2 2 ?
O1B S1B O1B 24.7(16) 3 2 ?
O4B S1B O1B 110.9(14) . . ?
O4B S1B O1B 132(2) 3 . ?
O4B S1B O1B 108(3) 2 . ?
O1B S1B O1B 24.7(16) 3 . ?
O1B S1B O1B 24.7(16) 2 . ?
O4B S1B O3B 117(2) . 3 ?
O4B S1B O3B 108.2(13) 3 3 ?
O4B S1B O3B 21(2) 2 3 ?
O1B S1B O3B 111.0(12) 3 3 ?
O1B S1B O3B 90(2) 2 3 ?
O1B S1B O3B 89(2) . 3 ?
O4B S1B O3B 108.2(13) . . ?
O4B S1B O3B 21(2) 3 . ?
O4B S1B O3B 117(2) 2 . ?
O1B S1B O3B 90(2) 3 . ?
O1B S1B O3B 89(2) 2 . ?
O1B S1B O3B 111.0(12) . . ?
O3B S1B O3B 118.7(5) 3 . ?
O4B S1B O3B 21(2) . 2 ?
O4B S1B O3B 117(2) 3 2 ?
O4B S1B O3B 108.2(14) 2 2 ?
O1B S1B O3B 89(2) 3 2 ?
O1B S1B O3B 111.0(12) 2 2 ?
O1B S1B O3B 90(2) . 2 ?
O3B S1B O3B 118.7(5) 3 2 ?
O3B S1B O3B 118.7(5) . 2 ?
O4B S1B O2B 109.9(13) . . ?
O4B S1B O2B 91.8(16) 3 . ?
O4B S1B O2B 11.6(16) 2 . ?
O1B S1B O2B 130(2) 3 . ?
O1B S1B O2B 107(3) 2 . ?
O1B S1B O2B 109.9(13) . . ?
O3B S1B O2B 20.8(19) 3 . ?
O3B S1B O2B 106.9(13) . . ?
O3B S1B O2B 119(2) 2 . ?
O4B S1B O2B 91.8(17) . 2 ?
O4B S1B O2B 11.6(16) 3 2 ?
O4B S1B O2B 109.9(13) 2 2 ?
O1B S1B O2B 107(3) 3 2 ?
O1B S1B O2B 109.9(13) 2 2 ?
O1B S1B O2B 130(2) . 2 ?
O3B S1B O2B 119(2) 3 2 ?
O3B S1B O2B 20.8(19) . 2 ?
O3B S1B O2B 106.9(13) 2 2 ?
O2B S1B O2B 102(2) . 2 ?
O4B S1B O2B 11.6(16) . 3 ?
O4B S1B O2B 109.9(13) 3 3 ?
O4B S1B O2B 91.8(17) 2 3 ?
O1B S1B O2B 109.9(13) 3 3 ?
O1B S1B O2B 130(2) 2 3 ?
O1B S1B O2B 107(3) . 3 ?
O3B S1B O2B 106.9(13) 3 3 ?
O3B S1B O2B 119(2) . 3 ?
O3B S1B O2B 20.8(19) 2 3 ?
O2B S1B O2B 102(2) . 3 ?
O2B S1B O2B 102(2) 2 3 ?
O1B O1B O1B 59.999(16) 2 3 ?
O1B O1B S1B 77.6(8) 2 . ?
O1B O1B S1B 77.6(8) 3 . ?
O4B O2B O3B 76(10) 2 3 ?
O4B O2B S1B 80(5) 2 . ?
O3B O2B S1B 79(2) 3 . ?
O2B O3B O4B 32(4) 2 3 ?
O2B O3B S1B 80(3) 2 . ?
O4B O3B S1B 78(3) 3 . ?
O2B O4B O3B 72(10) 3 2 ?
O2B O4B S1B 88(5) 3 . ?
O3B O4B S1B 81(2) 2 . ?
O1Y S1Y O1Y 26(3) 3 2 ?
O1Y S1Y O1Y 26(3) 3 . ?
O1Y S1Y O1Y 26(3) 2 . ?
O1Y S1Y O4Y 97(4) 3 . ?
O1Y S1Y O4Y 123(5) 2 . ?
O1Y S1Y O4Y 111.9(16) . . ?
O1Y S1Y O4Y 111.9(16) 3 3 ?
O1Y S1Y O4Y 97(4) 2 3 ?
O1Y S1Y O4Y 123(5) . 3 ?
O4Y S1Y O4Y 108(3) . 3 ?
O1Y S1Y O4Y 123(5) 3 2 ?
O1Y S1Y O4Y 111.9(16) 2 2 ?
O1Y S1Y O4Y 97(4) . 2 ?
O4Y S1Y O4Y 108(3) . 2 ?
O4Y S1Y O4Y 108(3) 3 2 ?
O1Y S1Y O2Y 110.9(15) 3 3 ?
O1Y S1Y O2Y 137(3) 2 3 ?
O1Y S1Y O2Y 120(5) . 3 ?
O4Y S1Y O2Y 17(3) . 3 ?
O4Y S1Y O2Y 110.0(15) 3 3 ?
O4Y S1Y O2Y 91(3) 2 3 ?
O1Y S1Y O2Y 137(3) 3 . ?
O1Y S1Y O2Y 120(5) 2 . ?
O1Y S1Y O2Y 110.9(15) . . ?
O4Y S1Y O2Y 110.0(15) . . ?
O4Y S1Y O2Y 91(3) 3 . ?
O4Y S1Y O2Y 17(3) 2 . ?
O2Y S1Y O2Y 93(3) 3 . ?
O1Y S1Y O2Y 120(5) 3 2 ?
O1Y S1Y O2Y 110.9(15) 2 2 ?
O1Y S1Y O2Y 137(3) . 2 ?
O4Y S1Y O2Y 91(3) . 2 ?
O4Y S1Y O2Y 17(3) 3 2 ?
O4Y S1Y O2Y 110.0(15) 2 2 ?
O2Y S1Y O2Y 93(3) 3 2 ?
O2Y S1Y O2Y 93(3) . 2 ?
O1Y S1Y O3Y 83(3) 3 2 ?
O1Y S1Y O3Y 109.4(15) 2 2 ?
O1Y S1Y O3Y 95(5) . 2 ?
O4Y S1Y O3Y 17(4) . 2 ?
O4Y S1Y O3Y 122(2) 3 2 ?
O4Y S1Y O3Y 108.1(16) 2 2 ?
O2Y S1Y O3Y 28(3) 3 2 ?
O2Y S1Y O3Y 115(4) . 2 ?
O2Y S1Y O3Y 106.3(15) 2 2 ?
O1Y S1Y O3Y 109.4(15) 3 3 ?
O1Y S1Y O3Y 95(5) 2 3 ?
O1Y S1Y O3Y 83(3) . 3 ?
O4Y S1Y O3Y 122(2) . 3 ?
O4Y S1Y O3Y 108.1(16) 3 3 ?
O4Y S1Y O3Y 17(4) 2 3 ?
O2Y S1Y O3Y 106.3(15) 3 3 ?
O2Y S1Y O3Y 28(3) . 3 ?
O2Y S1Y O3Y 115(4) 2 3 ?
O3Y S1Y O3Y 118.9(9) 2 3 ?
O1Y S1Y O3Y 95(5) 3 . ?
O1Y S1Y O3Y 83(3) 2 . ?
O1Y S1Y O3Y 109.4(15) . . ?
O4Y S1Y O3Y 108.1(15) . . ?
O4Y S1Y O3Y 17(4) 3 . ?
O4Y S1Y O3Y 122(2) 2 . ?
O2Y S1Y O3Y 115(4) 3 . ?
O2Y S1Y O3Y 106.3(15) . . ?
O2Y S1Y O3Y 28(3) 2 . ?
O3Y S1Y O3Y 118.9(9) 2 . ?
O3Y S1Y O3Y 118.9(9) 3 . ?
O1Y O1Y O1Y 60.00(2) 2 3 ?
O1Y O1Y S1Y 76.9(16) 2 . ?
O1Y O1Y S1Y 76.9(16) 3 . ?
O4Y O2Y O3Y 35(10) 2 3 ?
O4Y O2Y S1Y 79(4) 2 . ?
O3Y O2Y S1Y 78(2) 3 . ?
O4Y O3Y O2Y 36(6) 3 2 ?
O4Y O3Y S1Y 77(4) 3 . ?
O2Y O3Y S1Y 74(3) 2 . ?
O3Y O4Y O2Y 109(10) 2 3 ?
O3Y O4Y S1Y 86(5) 2 . ?
O2Y O4Y S1Y 83(4) 3 . ?
O3A S1A O1A 110.9(12) . . ?
O3A S1A O2A 110.3(12) . . ?
O1A S1A O2A 107.0(11) . . ?
O3A S1A O4A 110.3(12) . . ?
O1A S1A O4A 111.0(12) . . ?
O2A S1A O4A 107.3(12) . . ?
O3Z S1Z O1Z 112.3(14) . . ?
O3Z S1Z O4Z 108.0(14) . . ?
O1Z S1Z O4Z 110.2(14) . . ?
O3Z S1Z O2Z 109.8(14) . . ?
O1Z S1Z O2Z 107.7(14) . . ?
O4Z S1Z O2Z 108.7(14) . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.089



