# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_TMU-49
_database_code_depnum_ccdc_archive 'CCDC 1849856'
loop_
_audit_author_name
_audit_author_address
'ali morsali'
;Tarbiat Modares University
Iran
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Co N4 O7, 1.688(C3 H7 N O)'
_chemical_formula_sum            'C37.06 H33.82 Co N5.69 O8.69'
_chemical_formula_weight         756.87

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9159(7)
_cell_length_b                   14.941(2)
_cell_length_c                   15.0690(11)
_cell_angle_alpha                112.459(14)
_cell_angle_beta                 99.528(13)
_cell_angle_gamma                105.874(10)
_cell_volume                     1890.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    946
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             785
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_process_details   'Refqab (Higashi-Rigaku)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microsource Mo'
_diffrn_measurement_device_type  'Rigaku XtaLabPro MicroMax003'
_diffrn_radiation_monochromator  'Rigaku MaxFlux double bounce layer mirrors'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector                 
;
Dectris Pilatus3R 200K
;
_diffrn_reflns_number            20302
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.832
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6710
_reflns_number_gt                4030
_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_cell_refinement       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0625P)²+2.0304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6693
_refine_ls_number_parameters     498
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_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_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 0.14239(8) 1.03691(6) 0.91706(5) 0.0326(2) Uani 1 1 d . . . . .
O2 O -0.2498(4) 0.9077(3) 0.9336(3) 0.0387(9) Uani 1 1 d . . . . .
O1 O -0.0527(4) 0.9250(3) 0.8804(3) 0.0413(9) Uani 1 1 d . . . . .
O5 O -0.3357(4) 0.8648(3) 0.1095(3) 0.0415(9) Uani 1 1 d . . . . .
O4 O -0.1358(4) 0.9811(3) 0.2304(3) 0.0421(9) Uani 1 1 d . . . . .
N1 N 0.2306(5) 0.9141(4) 0.8869(3) 0.0379(10) Uani 1 1 d . . . . .
N4 N 1.0447(5) 0.1554(4) 0.9390(3) 0.0392(10) Uani 1 1 d . . . . .
O3 O -0.5142(5) 0.8554(4) 0.4939(3) 0.0688(15) Uani 1 1 d . . . . .
C1 C -0.1879(6) 0.9088(4) 0.8674(4) 0.0352(11) Uani 1 1 d . . . . .
C2 C -0.2772(6) 0.8899(4) 0.7675(4) 0.0379(12) Uani 1 1 d . . . . .
N2 N 0.5097(6) 0.6789(4) 0.9018(4) 0.0511(12) Uani 1 1 d . . . . .
H2 H 0.536980 0.734034 0.958121 0.061 Uiso 1 1 calc R . . . .
O8 O 0.8912(7) 0.3485(5) 0.7290(5) 0.0917(18) Uani 1 1 d . . . . .
O7 O 0.8028(6) 0.4089(4) 1.0628(4) 0.0777(16) Uani 1 1 d . . . . .
C29 C 0.9961(7) 0.3014(5) 1.0457(5) 0.0478(14) Uani 1 1 d . . . . .
H29 H 1.010550 0.350397 1.110731 0.057 Uiso 1 1 calc R . . . .
C30 C 1.0634(6) 0.2301(4) 1.0301(4) 0.0434(13) Uani 1 1 d . . . . .
H30 H 1.125496 0.233858 1.085946 0.052 Uiso 1 1 calc R . . . .
O6 O 0.3634(7) 0.5997(5) 0.7437(4) 0.102(2) Uani 1 1 d . . . . .
N3 N 0.8010(5) 0.4073(4) 0.9117(4) 0.0484(12) Uani 1 1 d . . . . .
H3 H 0.830138 0.382683 0.859965 0.058 Uiso 1 1 calc R . . . .
C3 C -0.4079(7) 0.9083(6) 0.7557(4) 0.0541(17) Uani 1 1 d . . . . .
H3A H -0.444629 0.927984 0.810148 0.065 Uiso 1 1 calc R . . . .
C28 C 0.9058(6) 0.2994(4) 0.9629(5) 0.0439(13) Uani 1 1 d . . . . .
C32 C 0.8879(7) 0.2238(5) 0.8691(5) 0.0534(16) Uani 1 1 d . . . . .
H32 H 0.829496 0.219762 0.811609 0.064 Uiso 1 1 calc R . . . .
C10 C -0.4692(6) 0.8236(5) 0.2519(4) 0.0465(14) Uani 1 1 d . . . . .
H10 H -0.523255 0.781634 0.184283 0.056 Uiso 1 1 calc R . . . .
C22 C 0.6329(7) 0.6069(5) 0.9913(5) 0.0542(16) Uani 1 1 d . . . . .
H22 H 0.620360 0.651601 1.049506 0.065 Uiso 1 1 calc R . . . .
C4 C -0.4837(7) 0.8978(6) 0.6647(5) 0.0593(18) Uani 1 1 d . . . . .
H4 H -0.569920 0.911445 0.657940 0.071 Uiso 1 1 calc R . . . .
C24 C 0.7254(6) 0.4746(4) 0.9112(5) 0.0446(14) Uani 1 1 d . . . . .
C31 C 0.9580(7) 0.1535(5) 0.8613(5) 0.0513(15) Uani 1 1 d . . . . .
H31 H 0.942815 0.101948 0.797351 0.062 Uiso 1 1 calc R . . . .
C23 C 0.7046(7) 0.5420(5) 0.9965(5) 0.0554(16) Uani 1 1 d . . . . .
H23 H 0.739867 0.543131 1.058250 0.067 Uiso 1 1 calc R . . . .
C7 C -0.2298(7) 0.8553(5) 0.6838(4) 0.0531(16) Uani 1 1 d . . . . .
H7 H -0.145301 0.839426 0.689280 0.064 Uiso 1 1 calc R . . . .
C14 C -0.2634(6) 0.9149(4) 0.2014(4) 0.0349(12) Uani 1 1 d . . . . .
C9 C -0.5261(6) 0.8117(5) 0.3263(4) 0.0469(15) Uani 1 1 d . . . . .
H9 H -0.618762 0.761752 0.308749 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5787(6) 0.6074(5) 0.9010(5) 0.0472(14) Uani 1 1 d . . . . .
N5 N 1.0749(8) 0.3106(6) 0.6732(6) 0.099(2) Uani 1 1 d . . . . .
C17 C 0.3473(6) 0.7558(5) 0.8502(5) 0.0449(13) Uani 1 1 d . . . . .
C25 C 0.6737(7) 0.4761(5) 0.8202(5) 0.0567(16) Uani 1 1 d . . . . .
H25 H 0.689382 0.433026 0.762511 0.068 Uiso 1 1 calc R . . . .
C11 C -0.3303(6) 0.8988(4) 0.2788(4) 0.0402(13) Uani 1 1 d . . . . .
C6 C -0.3047(7) 0.8440(6) 0.5935(4) 0.0637(19) Uani 1 1 d . . . . .
H6 H -0.270994 0.820625 0.538111 0.076 Uiso 1 1 calc R . . . .
C19 C 0.1935(9) 0.8345(6) 0.7962(5) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.126116 0.831336 0.743133 0.082 Uiso 1 1 calc R . . . .
C5 C -0.4302(7) 0.8669(5) 0.5838(4) 0.0511(16) Uani 1 1 d . . . . .
C16 C 0.3833(8) 0.8353(6) 0.9428(5) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.449508 0.838867 0.996740 0.080 Uiso 1 1 calc R . . . .
C8 C -0.4471(7) 0.8728(5) 0.4247(4) 0.0512(15) Uani 1 1 d . . . . .
C33 C 1.0185(11) 0.3712(7) 0.7304(7) 0.082(2) Uani 1 1 d . . . . .
H33 H 1.082727 0.438172 0.776682 0.098 Uiso 1 1 calc R . . . .
C27 C 0.8334(7) 0.3769(5) 0.9839(5) 0.0489(14) Uani 1 1 d . . . . .
C15 C 0.3234(8) 0.9115(6) 0.9588(5) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.350155 0.964037 1.024102 0.080 Uiso 1 1 calc R . . . .
C26 C 0.5998(8) 0.5404(5) 0.8143(5) 0.0612(18) Uani 1 1 d . . . . .
H26 H 0.563939 0.539313 0.752678 0.073 Uiso 1 1 calc R . . . .
C12 C -0.2545(7) 0.9596(5) 0.3797(4) 0.0553(17) Uani 1 1 d . . . . .
H12 H -0.161336 1.009428 0.398271 0.066 Uiso 1 1 calc R . . . .
C20 C 0.4086(8) 0.6726(5) 0.8276(5) 0.0587(17) Uani 1 1 d . . . . .
C13 C -0.3116(7) 0.9491(6) 0.4538(5) 0.064(2) Uani 1 1 d . . . . .
H13 H -0.259979 0.992336 0.521592 0.077 Uiso 1 1 calc R . . . .
C18 C 0.2489(9) 0.7572(6) 0.7769(5) 0.077(2) Uani 1 1 d . . . . .
H18 H 0.218336 0.703939 0.711575 0.093 Uiso 1 1 calc R . . . .
C34 C 1.2260(13) 0.3401(11) 0.6818(11) 0.152(5) Uani 1 1 d . . . . .
H34A H 1.278519 0.408698 0.736533 0.227 Uiso 1 1 calc GR . . . .
H34B H 1.239719 0.340094 0.620258 0.227 Uiso 1 1 calc GR . . . .
H34C H 1.262570 0.291566 0.694578 0.227 Uiso 1 1 calc GR . . . .
C35 C 0.9743(18) 0.2148(11) 0.5924(13) 0.248(12) Uani 1 1 d . . . . .
H35A H 0.877378 0.203305 0.599379 0.372 Uiso 1 1 calc GR . . . .
H35B H 1.003528 0.158927 0.593587 0.372 Uiso 1 1 calc GR . . . .
H35C H 0.974101 0.217203 0.529671 0.372 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 O2 2.045(3) 2_577 ?
Co1 O1 2.003(4) . ?
Co1 O5 2.270(4) 2_576 ?
Co1 O4 2.122(3) 2_576 ?
Co1 N1 2.170(4) . ?
Co1 N4 2.186(4) 1_465 ?
O2 C1 1.257(6) . ?
O1 C1 1.263(6) . ?
O5 C14 1.256(6) . ?
O4 C14 1.254(6) . ?
N1 C19 1.331(8) . ?
N1 C15 1.321(7) . ?
N4 C30 1.341(7) . ?
N4 C31 1.318(7) . ?
O3 C5 1.387(7) . ?
O3 C8 1.394(6) . ?
C1 C2 1.493(7) . ?
C2 C3 1.394(8) . ?
C2 C7 1.382(8) . ?
N2 H2 0.8600 . ?
N2 C21 1.416(7) . ?
N2 C20 1.327(8) . ?
O8 C33 1.208(10) . ?
O7 C27 1.224(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(8) . ?
C29 C28 1.395(8) . ?
C30 H30 0.9300 . ?
O6 C20 1.215(8) . ?
N3 H3 0.8600 . ?
N3 C24 1.410(7) . ?
N3 C27 1.355(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.379(8) . ?
C28 C32 1.376(9) . ?
C28 C27 1.485(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.391(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(8) . ?
C10 C11 1.394(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(8) . ?
C22 C21 1.381(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(9) . ?
C24 C23 1.388(9) . ?
C24 C25 1.393(8) . ?
C31 H31 0.9300 . ?
C23 H23 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.361(8) . ?
C14 C11 1.497(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.355(8) . ?
C21 C26 1.399(9) . ?
N5 C33 1.309(11) . ?
N5 C34 1.410(13) . ?
N5 C35 1.418(14) . ?
C17 C16 1.349(9) . ?
C17 C20 1.480(9) . ?
C17 C18 1.359(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(8) . ?
C11 C12 1.376(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.365(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(9) . ?
C8 C13 1.372(9) . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.374(8) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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 O5 93.51(14) 2_577 2_576 ?
O2 Co1 O4 152.51(15) 2_577 2_576 ?
O2 Co1 N1 87.41(16) 2_577 . ?
O2 Co1 N4 95.68(16) 2_577 1_465 ?
O1 Co1 O2 108.99(15) . 2_577 ?
O1 Co1 O5 157.00(14) . 2_576 ?
O1 Co1 O4 97.59(15) . 2_576 ?
O1 Co1 N1 85.85(16) . . ?
O1 Co1 N4 92.29(16) . 1_465 ?
O4 Co1 O5 59.52(14) 2_576 2_576 ?
O4 Co1 N1 87.64(15) 2_576 . ?
O4 Co1 N4 90.01(16) 2_576 1_465 ?
N1 Co1 O5 90.57(15) . 2_576 ?
N1 Co1 N4 176.79(18) . 1_465 ?
N4 Co1 O5 90.12(15) 1_465 2_576 ?
C1 O2 Co1 125.0(3) . 2_577 ?
C1 O1 Co1 142.4(4) . . ?
C14 O5 Co1 86.3(3) . 2_576 ?
C14 O4 Co1 93.1(3) . 2_576 ?
C19 N1 Co1 123.4(4) . . ?
C15 N1 Co1 122.1(4) . . ?
C15 N1 C19 114.6(5) . . ?
C30 N4 Co1 123.0(3) . 1_645 ?
C31 N4 Co1 120.4(4) . 1_645 ?
C31 N4 C30 116.5(5) . . ?
C5 O3 C8 120.3(5) . . ?
O2 C1 O1 123.6(4) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 C2 117.3(4) . . ?
C3 C2 C1 121.7(5) . . ?
C7 C2 C1 120.2(5) . . ?
C7 C2 C3 118.1(5) . . ?
C21 N2 H2 115.6 . . ?
C20 N2 H2 115.6 . . ?
C20 N2 C21 128.9(6) . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
N4 C30 C29 123.8(5) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C24 N3 H3 116.1 . . ?
C27 N3 H3 116.1 . . ?
C27 N3 C24 127.8(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3A 119.5 . . ?
C29 C28 C27 117.2(6) . . ?
C32 C28 C29 117.2(5) . . ?
C32 C28 C27 125.6(5) . . ?
C28 C32 H32 120.4 . . ?
C28 C32 C31 119.3(5) . . ?
C31 C32 H32 120.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(6) . . ?
C21 C22 H22 119.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C23 C24 N3 123.9(5) . . ?
C23 C24 C25 118.2(5) . . ?
C25 C24 N3 117.9(6) . . ?
N4 C31 C32 123.9(6) . . ?
N4 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
O5 C14 C11 120.4(5) . . ?
O4 C14 O5 120.9(4) . . ?
O4 C14 C11 118.7(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 119.9 . . ?
C22 C21 N2 118.0(6) . . ?
C22 C21 C26 118.6(5) . . ?
C26 C21 N2 123.3(5) . . ?
C33 N5 C34 123.6(9) . . ?
C33 N5 C35 116.8(10) . . ?
C34 N5 C35 119.2(11) . . ?
C16 C17 C20 123.9(5) . . ?
C16 C17 C18 114.9(6) . . ?
C18 C17 C20 121.3(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C10 C11 C14 121.8(5) . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 C14 119.9(5) . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
N1 C19 H19 118.2 . . ?
N1 C19 C18 123.5(6) . . ?
C18 C19 H19 118.2 . . ?
C4 C5 O3 116.1(6) . . ?
C4 C5 C6 120.0(5) . . ?
C6 C5 O3 123.8(5) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
C9 C8 O3 115.8(5) . . ?
C9 C8 C13 121.8(5) . . ?
C13 C8 O3 122.4(5) . . ?
O8 C33 N5 126.4(9) . . ?
O8 C33 H33 116.8 . . ?
N5 C33 H33 116.8 . . ?
O7 C27 N3 122.8(6) . . ?
O7 C27 C28 120.1(5) . . ?
N3 C27 C28 117.1(6) . . ?
N1 C15 C16 124.0(6) . . ?
N1 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(6) . . ?
C13 C12 H12 118.9 . . ?
N2 C20 C17 118.0(6) . . ?
O6 C20 N2 121.9(6) . . ?
O6 C20 C17 120.0(6) . . ?
C8 C13 C12 117.9(6) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C17 C18 C19 121.9(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 14.7(7) 2_577 . . . ?
Co1 O2 C1 C2 -165.4(3) 2_577 . . . ?
Co1 O1 C1 O2 -97.5(6) . . . . ?
Co1 O1 C1 C2 82.6(7) . . . . ?
Co1 O5 C14 O4 -3.3(5) 2_576 . . . ?
Co1 O5 C14 C11 174.8(4) 2_576 . . . ?
Co1 O4 C14 O5 3.6(5) 2_576 . . . ?
Co1 O4 C14 C11 -174.6(4) 2_576 . . . ?
Co1 N1 C19 C18 179.9(6) . . . . ?
Co1 N1 C15 C16 -179.4(6) . . . . ?
Co1 N4 C30 C29 -176.1(4) 1_645 . . . ?
Co1 N4 C31 C32 177.8(5) 1_645 . . . ?
O2 C1 C2 C3 23.7(8) . . . . ?
O2 C1 C2 C7 -157.6(5) . . . . ?
O1 C1 C2 C3 -156.4(6) . . . . ?
O1 C1 C2 C7 22.3(8) . . . . ?
O5 C14 C11 C10 4.5(8) . . . . ?
O5 C14 C11 C12 -175.1(5) . . . . ?
O4 C14 C11 C10 -177.3(5) . . . . ?
O4 C14 C11 C12 3.0(8) . . . . ?
N1 C19 C18 C17 0.2(14) . . . . ?
O3 C8 C13 C12 179.5(7) . . . . ?
C1 C2 C3 C4 175.2(6) . . . . ?
C1 C2 C7 C6 -175.8(6) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C2 C7 C6 C5 -0.1(11) . . . . ?
N2 C21 C26 C25 177.1(6) . . . . ?
C29 C28 C32 C31 0.6(9) . . . . ?
C29 C28 C27 O7 -29.3(9) . . . . ?
C29 C28 C27 N3 152.1(5) . . . . ?
C30 N4 C31 C32 0.5(9) . . . . ?
C30 C29 C28 C32 0.9(9) . . . . ?
C30 C29 C28 C27 178.9(5) . . . . ?
N3 C24 C23 C22 178.6(6) . . . . ?
N3 C24 C25 C26 -179.6(6) . . . . ?
C3 C2 C7 C6 3.0(10) . . . . ?
C3 C4 C5 O3 178.4(6) . . . . ?
C3 C4 C5 C6 1.9(11) . . . . ?
C28 C29 C30 N4 -1.9(9) . . . . ?
C28 C32 C31 N4 -1.4(10) . . . . ?
C32 C28 C27 O7 148.6(7) . . . . ?
C32 C28 C27 N3 -30.1(9) . . . . ?
C10 C9 C8 O3 179.6(6) . . . . ?
C10 C9 C8 C13 1.6(11) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C22 C21 C26 C25 -0.2(10) . . . . ?
C24 N3 C27 O7 -2.6(10) . . . . ?
C24 N3 C27 C28 176.0(5) . . . . ?
C24 C25 C26 C21 1.5(11) . . . . ?
C31 N4 C30 C29 1.2(8) . . . . ?
C23 C22 C21 N2 -178.1(6) . . . . ?
C23 C22 C21 C26 -0.6(10) . . . . ?
C23 C24 C25 C26 -2.0(10) . . . . ?
C7 C2 C3 C4 -3.5(10) . . . . ?
C7 C6 C5 O3 -178.6(6) . . . . ?
C7 C6 C5 C4 -2.4(11) . . . . ?
C14 C11 C12 C13 179.0(6) . . . . ?
C9 C10 C11 C14 180.0(5) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C9 C8 C13 C12 -2.5(11) . . . . ?
C21 N2 C20 O6 -1.7(12) . . . . ?
C21 N2 C20 C17 176.3(6) . . . . ?
C21 C22 C23 C24 0.1(10) . . . . ?
C17 C16 C15 N1 -1.1(13) . . . . ?
C25 C24 C23 C22 1.2(10) . . . . ?
C11 C10 C9 C8 -0.1(10) . . . . ?
C11 C12 C13 C8 2.0(11) . . . . ?
C19 N1 C15 C16 2.3(11) . . . . ?
C5 O3 C8 C9 145.9(6) . . . . ?
C5 O3 C8 C13 -36.1(10) . . . . ?
C16 C17 C20 N2 -3.0(10) . . . . ?
C16 C17 C20 O6 175.0(8) . . . . ?
C16 C17 C18 C19 1.0(12) . . . . ?
C8 O3 C5 C4 149.9(6) . . . . ?
C8 O3 C5 C6 -33.8(10) . . . . ?
C27 N3 C24 C23 17.5(10) . . . . ?
C27 N3 C24 C25 -165.0(6) . . . . ?
C27 C28 C32 C31 -177.2(6) . . . . ?
C15 N1 C19 C18 -1.8(11) . . . . ?
C20 N2 C21 C22 -154.4(7) . . . . ?
C20 N2 C21 C26 28.2(10) . . . . ?
C20 C17 C16 C15 179.2(7) . . . . ?
C20 C17 C18 C19 -178.8(7) . . . . ?
C18 C17 C16 C15 -0.6(11) . . . . ?
C18 C17 C20 N2 176.7(7) . . . . ?
C18 C17 C20 O6 -5.2(11) . . . . ?
C34 N5 C33 O8 -176.9(11) . . . . ?
C35 N5 C33 O8 9.6(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 75 electrons were 
found in a volume of 360Å^3 in 1 void. 
This is consistent with the presence of 
1[C3H7NO] per formula unit 
which account for 80.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.718 0.500 0.500 359.8 75.3 DMF

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_TMU-51_sq
_database_code_depnum_ccdc_archive 'CCDC 1849863'
loop_
_audit_author_name
_audit_author_address
'ali morsali'
;Tarbiat Modares University
Iran
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H32 Co2 N4 O12, 2(C3 H7 N O), +[solvent C3 H7 N O]'
_chemical_formula_sum            'C56 H46 Co2 N6 O14'
_chemical_formula_weight         1144.85

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   24.5947(18)
_cell_length_b                   15.6607(11)
_cell_length_c                   16.3428(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6294.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    944
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1

_exptl_crystal_description       stick
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_process_details   'Refqab (Higashi-Rigaku)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microsource Mo'
_diffrn_measurement_device_type  'Rigaku XtaLabPro MicroMax003'
_diffrn_radiation_monochromator  'Rigaku MaxFlux double bounce layer mirrors'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector                 
;
Dectris Pilatus3R 200K
;
_diffrn_reflns_number            35004
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.905
_reflns_number_total             12722
_reflns_number_gt                8301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.823

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12685
_refine_ls_number_parameters     751
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.010
_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 -0.0177(3) 0.0959(4) 0.0810(4) 0.0393(15) Uani 1 1 d . . . . .
N1 N -0.0775(2) 0.1465(3) 0.3201(4) 0.0402(14) Uani 1 1 d . . . . .
O1 O -0.0382(2) 0.1204(3) 0.1490(3) 0.0532(13) Uani 1 1 d . . . . .
Co1 Co -0.08771(3) 0.05930(5) 0.22700(4) 0.0331(2) Uani 1 1 d . . . . .
C2 C 0.0226(3) 0.1536(4) 0.0437(4) 0.0365(14) Uani 1 1 d . . . . .
N2 N -0.0618(3) 0.4050(3) 0.5079(3) 0.0546(17) Uani 1 1 d D . . . .
H2N H -0.059(4) 0.417(5) 0.457(2) 0.065 Uiso 1 1 d D U . . .
O2 O -0.0287(2) 0.0274(3) 0.0460(3) 0.0461(12) Uani 1 1 d . . . . .
Co2 Co 0.42049(3) 0.55707(5) 0.10413(4) 0.0332(2) Uani 1 1 d . . . . .
N3 N -0.1228(3) 0.6010(4) 0.8227(4) 0.064(2) Uani 1 1 d D . . . .
H3N H -0.121(4) 0.581(5) 0.873(2) 0.077 Uiso 1 1 d D U . . .
C3 C 0.0472(3) 0.1362(4) -0.0312(4) 0.0479(18) Uani 1 1 d . . . . .
H3 H 0.036954 0.087682 -0.060297 0.057 Uiso 1 1 calc R U . . .
O3 O 0.1411(2) 0.3123(3) -0.0567(3) 0.0658(15) Uani 1 1 d . . . . .
C4 C 0.0859(3) 0.1892(5) -0.0627(4) 0.0519(18) Uani 1 1 d . . . . .
H4 H 0.101456 0.176793 -0.113265 0.062 Uiso 1 1 calc R U . . .
O4 O 0.3459(2) 0.3908(3) 0.1683(3) 0.0523(13) Uani 1 1 d . . . . .
N4 N -0.0895(2) 0.8539(4) 1.0128(4) 0.0439(15) Uani 1 1 d . . . . .
N5 N -0.0754(6) 0.6032(5) 0.2783(7) 0.115(4) Uani 1 1 d D . . . .
C5 C 0.1022(3) 0.2599(4) -0.0210(4) 0.0492(17) Uani 1 1 d . . . . .
O5 O 0.3555(2) 0.4870(3) 0.0690(3) 0.0517(13) Uani 1 1 d . . . . .
C6 C 0.0787(3) 0.2798(5) 0.0534(4) 0.0561(19) Uani 1 1 d . . . . .
H6 H 0.089512 0.328654 0.081474 0.067 Uiso 1 1 calc R U . . .
O6 O 0.4838(2) 0.6058(3) 0.1640(3) 0.0540(13) Uani 1 1 d . . . . .
C7 C 0.0398(3) 0.2279(4) 0.0856(4) 0.0507(18) Uani 1 1 d . . . . .
H7 H 0.024253 0.241476 0.135858 0.061 Uiso 1 1 calc R U . . .
O7 O 0.4778(2) 0.5124(3) 0.2661(3) 0.0529(13) Uani 1 1 d . . . . .
C8 C 0.1853(3) 0.3403(5) -0.0121(4) 0.0527(18) Uani 1 1 d . . . . .
O8 O 0.6753(2) 0.7293(4) 0.3942(3) 0.0747(17) Uani 1 1 d . . . . .
C9 C 0.2132(3) 0.4081(5) -0.0434(5) 0.0569(19) Uani 1 1 d . . . . .
H9 H 0.200557 0.435445 -0.090162 0.068 Uiso 1 1 calc R U . . .
O9 O 0.8684(2) 0.8811(3) 0.1825(3) 0.0553(13) Uani 1 1 d . . . . .
C10 C 0.2595(3) 0.4358(4) -0.0064(5) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.277952 0.482228 -0.028449 0.069 Uiso 1 1 calc R U . . .
O10 O 0.8631(2) 0.9765(3) 0.2831(3) 0.0537(13) Uani 1 1 d . . . . .
O11 O -0.0322(4) 0.2939(3) 0.5788(4) 0.114(3) Uani 1 1 d . . . . .
C11 C 0.2799(3) 0.3966(4) 0.0633(4) 0.0434(16) Uani 1 1 d . . . . .
C12 C 0.2503(3) 0.3279(4) 0.0939(4) 0.0576(19) Uani 1 1 d . . . . .
H12 H 0.262650 0.300347 0.140795 0.069 Uiso 1 1 calc R U . . .
O12 O -0.1245(4) 0.7189(3) 0.7439(3) 0.118(3) Uani 1 1 d . . . . .
C13 C 0.2034(4) 0.2995(5) 0.0570(5) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.184320 0.253467 0.078487 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3306(3) 0.4263(4) 0.1031(5) 0.0452(16) Uani 1 1 d . . . . .
C15 C 0.4990(3) 0.5750(4) 0.2306(4) 0.0401(14) Uani 1 1 d . . . . .
C16 C 0.5472(3) 0.6162(4) 0.2724(4) 0.0428(15) Uani 1 1 d . . . . .
C17 C 0.5713(3) 0.6867(4) 0.2374(4) 0.0538(18) Uani 1 1 d . . . . .
H17 H 0.558014 0.708606 0.188456 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6152(4) 0.7246(5) 0.2752(5) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.631808 0.772127 0.252030 0.073 Uiso 1 1 calc R U . . .
C19 C 0.6342(3) 0.6913(5) 0.3476(4) 0.0540(18) Uani 1 1 d . . . . .
C20 C 0.6095(3) 0.6226(5) 0.3840(4) 0.057(2) Uani 1 1 d . . . . .
H20 H 0.622166 0.601637 0.433717 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5663(3) 0.5856(4) 0.3467(5) 0.0506(18) Uani 1 1 d . . . . .
H21 H 0.549255 0.539133 0.371230 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7183(3) 0.7712(5) 0.3544(4) 0.0539(18) Uani 1 1 d . . . . .
C23 C 0.7412(4) 0.7406(5) 0.2843(5) 0.067(2) Uani 1 1 d . . . . .
H23 H 0.728068 0.691083 0.259793 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7850(3) 0.7858(4) 0.2501(5) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.801555 0.765426 0.202762 0.066 Uiso 1 1 calc R U . . .
C25 C 0.8035(3) 0.8589(4) 0.2853(4) 0.0422(15) Uani 1 1 d . . . . .
C26 C 0.7805(3) 0.8866(4) 0.3589(4) 0.0524(18) Uani 1 1 d . . . . .
H26 H 0.794234 0.934624 0.385233 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7374(3) 0.8426(5) 0.3924(4) 0.0578(19) Uani 1 1 d . . . . .
H27 H 0.721344 0.861493 0.440644 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8482(3) 0.9084(4) 0.2481(4) 0.0412(16) Uani 1 1 d . . . . .
C29 C -0.0656(4) 0.1223(4) 0.3943(5) 0.065(2) Uani 1 1 d . . . . .
H29 H -0.063543 0.064124 0.405111 0.077 Uiso 1 1 calc R U . . .
C30 C -0.0558(4) 0.1796(4) 0.4584(4) 0.066(3) Uani 1 1 d . . . . .
H30 H -0.046334 0.159253 0.509928 0.079 Uiso 1 1 calc R U . . .
C31 C -0.0602(4) 0.2638(4) 0.4451(4) 0.0485(18) Uani 1 1 d . . . . .
C32 C -0.0725(5) 0.2900(4) 0.3669(5) 0.073(3) Uani 1 1 d . . . . .
H32 H -0.075740 0.347801 0.354906 0.088 Uiso 1 1 calc R U . . .
C33 C -0.0799(4) 0.2298(5) 0.3066(5) 0.067(3) Uani 1 1 d . . . . .
H33 H -0.086890 0.248624 0.253686 0.081 Uiso 1 1 calc R U . . .
C34 C -0.0503(4) 0.3241(4) 0.5159(4) 0.061(2) Uani 1 1 d . . . . .
C35 C -0.0539(3) 0.4624(4) 0.5762(4) 0.0486(18) Uani 1 1 d . . . . .
C36 C -0.0039(4) 0.4971(5) 0.5882(5) 0.067(2) Uani 1 1 d . . . . .
H36 H 0.023673 0.486944 0.550579 0.081 Uiso 1 1 calc R U . . .
C37 C 0.0064(4) 0.5485(5) 0.6576(5) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.040808 0.571232 0.666427 0.085 Uiso 1 1 calc R U . . .
C38 C -0.0351(4) 0.5644(4) 0.7117(5) 0.061(2) Uani 1 1 d . . . . .
H38 H -0.028310 0.597934 0.757524 0.073 Uiso 1 1 calc R U . . .
C39 C -0.0873(3) 0.5314(4) 0.6996(4) 0.048(2) Uani 1 1 d . . . . .
C40 C -0.1315(4) 0.5465(4) 0.7536(4) 0.058(2) Uani 1 1 d . . . . .
C41 C -0.1804(4) 0.5100(5) 0.7439(5) 0.077(3) Uani 1 1 d . . . . .
H41 H -0.208217 0.520364 0.781247 0.093 Uiso 1 1 calc R U . . .
C42 C -0.1893(5) 0.4544(5) 0.6749(6) 0.083(3) Uani 1 1 d . . . . .
H42 H -0.223117 0.429204 0.666947 0.100 Uiso 1 1 calc R U . . .
C43 C -0.1486(4) 0.4390(4) 0.6220(4) 0.060(2) Uani 1 1 d . . . . .
H43 H -0.154712 0.401990 0.578535 0.072 Uiso 1 1 calc R U . . .
C44 C -0.0966(3) 0.4774(4) 0.6302(4) 0.0439(18) Uani 1 1 d . . . . .
C45 C -0.1204(5) 0.6867(5) 0.8101(4) 0.070(3) Uani 1 1 d . . . . .
C46 C -0.1090(4) 0.7415(4) 0.8848(4) 0.058(2) Uani 1 1 d . . . . .
C47 C -0.1228(18) 0.8315(15) 0.8702(18) 0.062(7) Uani 0.46(6) 1 d . . P A 1
H47 H -0.138113 0.851984 0.821970 0.074 Uiso 0.46(6) 1 calc R U P A 1
C48 C -0.1114(17) 0.877(2) 0.932(2) 0.065(8) Uani 0.46(6) 1 d . . P A 1
H48 H -0.117667 0.935558 0.924275 0.078 Uiso 0.46(6) 1 calc R U P A 1
C49 C -0.0826(18) 0.7746(19) 1.025(2) 0.049(8) Uani 0.46(6) 1 d . . P A 1
H49 H -0.071798 0.754694 1.075855 0.059 Uiso 0.46(6) 1 calc R U P A 1
C50 C -0.0921(16) 0.713(2) 0.956(2) 0.049(7) Uani 0.46(6) 1 d . . P A 1
H50 H -0.086018 0.654903 0.963377 0.059 Uiso 0.46(6) 1 calc R U P A 1
C47B C -0.092(2) 0.8214(15) 0.8739(13) 0.079(12) Uani 0.54(6) 1 d . . P A 2
H47B H -0.083371 0.839908 0.821435 0.095 Uiso 0.54(6) 1 calc R U P A 2
C48B C -0.087(3) 0.879(2) 0.9406(17) 0.105(17) Uani 0.54(6) 1 d . . P A 2
H48B H -0.082207 0.936899 0.930070 0.126 Uiso 0.54(6) 1 calc R U P A 2
C49B C -0.105(2) 0.7732(18) 1.022(2) 0.075(12) Uani 0.54(6) 1 d . . P A 2
H49B H -0.108698 0.754048 1.075786 0.090 Uiso 0.54(6) 1 calc R U P A 2
C50B C -0.115(2) 0.718(2) 0.9649(16) 0.065(9) Uani 0.54(6) 1 d . . P A 2
H50B H -0.125721 0.662776 0.978218 0.078 Uiso 0.54(6) 1 calc R U P A 2
O14 O -0.1201(5) 0.5052(5) 0.9700(6) 0.147(4) Uani 1 1 d . . . . .
C54 C -0.1313(7) 0.4505(10) 1.0175(10) 0.136(6) Uani 1 1 d . . . . .
H54 H -0.157607 0.463448 1.056481 0.163 Uiso 1 1 calc R U . . .
N6 N -0.1112(6) 0.3768(7) 1.0202(8) 0.124(4) Uani 1 1 d D . . . .
C55 C -0.0698(10) 0.3588(18) 0.9613(16) 0.241(13) Uani 1 1 d D . . . .
H55A H -0.057165 0.301285 0.968346 0.361 Uiso 1 1 calc R U . . .
H55B H -0.039962 0.397672 0.968758 0.361 Uiso 1 1 calc R U . . .
H55C H -0.084325 0.365507 0.907162 0.361 Uiso 1 1 calc R U . . .
C56 C -0.1184(8) 0.3042(8) 1.0674(9) 0.156(7) Uani 1 1 d D . . . .
H56A H -0.128571 0.257344 1.032795 0.234 Uiso 1 1 calc R U . . .
H56B H -0.146627 0.314268 1.106874 0.234 Uiso 1 1 calc R U . . .
H56C H -0.085141 0.290838 1.095242 0.234 Uiso 1 1 calc R U . . .
O13 O -0.0927(5) 0.4928(4) 0.3604(5) 0.132(4) Uani 1 1 d . . . . .
C51 C -0.0722(10) 0.5523(10) 0.3329(11) 0.186(10) Uani 1 1 d . . . . .
H51 H -0.042119 0.565886 0.364734 0.223 Uiso 1 1 calc R U . . .
C52 C -0.1219(9) 0.5941(17) 0.2276(13) 0.257(15) Uani 1 1 d D . . . .
H52A H -0.144217 0.644250 0.232122 0.386 Uiso 1 1 calc R U . . .
H52B H -0.142396 0.545049 0.244672 0.386 Uiso 1 1 calc R U . . .
H52C H -0.110674 0.586952 0.171801 0.386 Uiso 1 1 calc R U . . .
C53 C -0.0437(12) 0.6733(12) 0.2566(13) 0.234(14) Uani 1 1 d D . . . .
H53A H -0.034340 0.669506 0.199674 0.352 Uiso 1 1 calc R U . . .
H53B H -0.011125 0.673734 0.288918 0.352 Uiso 1 1 calc R U . . .
H53C H -0.063805 0.724848 0.266178 0.352 Uiso 1 1 calc R U . . .


_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 O2 1.244(7) . ?
C1 O1 1.280(8) . ?
C1 C2 1.474(9) . ?
N1 C29 1.303(9) . ?
N1 C33 1.324(9) . ?
N1 Co1 2.060(5) . ?
O1 Co1 2.006(5) . ?
Co1 O10 1.996(5) 1_445 ?
Co1 O4 2.050(5) 3_455 ?
Co1 O7 2.065(5) 3_455 ?
Co1 Co2 2.7192(8) 3_455 ?
C2 C3 1.393(9) . ?
C2 C7 1.414(8) . ?
N2 C34 1.305(9) . ?
N2 C35 1.446(8) . ?
N2 H2N 0.86(3) . ?
O2 Co2 2.052(5) 3_455 ?
Co2 O6 1.992(5) . ?
Co2 O5 2.021(5) . ?
Co2 O9 2.053(5) 3_465 ?
Co2 N4 2.057(6) 3_564 ?
N3 C45 1.359(9) . ?
N3 C40 1.432(9) . ?
N3 H3N 0.88(3) . ?
C3 C4 1.365(10) . ?
C3 H3 0.9300 . ?
O3 C8 1.382(8) . ?
O3 C5 1.389(8) . ?
C4 C5 1.360(10) . ?
C4 H4 0.9300 . ?
O4 C14 1.259(8) . ?
N4 C48B 1.25(3) . ?
N4 C49 1.27(3) . ?
N4 C49B 1.33(3) . ?
N4 C48 1.48(3) . ?
N5 C51 1.200(18) . ?
N5 C53 1.392(12) . ?
N5 C52 1.420(13) . ?
C5 C6 1.382(10) . ?
O5 C14 1.261(8) . ?
C6 C7 1.363(10) . ?
C6 H6 0.9300 . ?
O6 C15 1.248(8) . ?
C7 H7 0.9300 . ?
O7 C15 1.252(7) . ?
C8 C9 1.364(9) . ?
C8 C13 1.371(10) . ?
O8 C19 1.398(8) . ?
O8 C22 1.404(8) . ?
C9 C10 1.359(11) . ?
C9 H9 0.9300 . ?
O9 C28 1.258(8) . ?
C10 C11 1.389(10) . ?
C10 H10 0.9300 . ?
O10 C28 1.264(8) . ?
O11 C34 1.216(9) . ?
C11 C12 1.391(9) . ?
C11 C14 1.483(10) . ?
C12 C13 1.376(11) . ?
C12 H12 0.9300 . ?
O12 C45 1.197(8) . ?
C13 H13 0.9300 . ?
C15 C16 1.514(9) . ?
C16 C17 1.377(9) . ?
C16 C21 1.388(9) . ?
C17 C18 1.379(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(9) . ?
C20 C21 1.354(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.361(10) . ?
C22 C23 1.363(11) . ?
C23 C24 1.406(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(10) . ?
C25 C28 1.477(9) . ?
C26 C27 1.378(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C30 1.400(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.342(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(10) . ?
C31 C34 1.512(9) . ?
C32 C33 1.375(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 C36 1.357(12) . ?
C35 C44 1.392(10) . ?
C36 C37 1.413(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.398(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.419(11) . ?
C39 C44 1.433(7) . ?
C40 C41 1.342(12) . ?
C41 C42 1.442(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.344(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.419(11) . ?
C43 H43 0.9300 . ?
C45 C46 1.519(10) . ?
C46 C50 1.31(3) . ?
C46 C47B 1.33(2) . ?
C46 C50B 1.37(3) . ?
C46 C47 1.47(3) . ?
C47 C48 1.27(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.50(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C47B C48B 1.42(3) . ?
C47B H47B 0.9300 . ?
C48B H48B 0.9300 . ?
C49B C50B 1.30(4) . ?
C49B H49B 0.9300 . ?
C50B H50B 0.9300 . ?
O14 C54 1.188(15) . ?
C54 N6 1.257(18) . ?
C54 H54 0.9300 . ?
N6 C56 1.385(11) . ?
N6 C55 1.430(13) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
O13 C51 1.151(17) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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 C1 O1 124.9(6) . . ?
O2 C1 C2 119.1(6) . . ?
O1 C1 C2 116.1(5) . . ?
C29 N1 C33 116.8(6) . . ?
C29 N1 Co1 121.4(4) . . ?
C33 N1 Co1 121.7(5) . . ?
C1 O1 Co1 130.4(4) . . ?
O10 Co1 O1 165.82(19) 1_445 . ?
O10 Co1 O4 88.8(2) 1_445 3_455 ?
O1 Co1 O4 90.3(2) . 3_455 ?
O10 Co1 N1 99.5(2) 1_445 . ?
O1 Co1 N1 94.5(2) . . ?
O4 Co1 N1 101.0(2) 3_455 . ?
O10 Co1 O7 88.7(2) 1_445 3_455 ?
O1 Co1 O7 89.0(2) . 3_455 ?
O4 Co1 O7 166.91(19) 3_455 3_455 ?
N1 Co1 O7 92.1(2) . 3_455 ?
O10 Co1 Co2 87.05(14) 1_445 3_455 ?
O1 Co1 Co2 78.77(13) . 3_455 ?
O4 Co1 Co2 88.22(13) 3_455 3_455 ?
N1 Co1 Co2 168.74(17) . 3_455 ?
O7 Co1 Co2 78.81(14) 3_455 3_455 ?
C3 C2 C7 117.3(6) . . ?
C3 C2 C1 122.3(6) . . ?
C7 C2 C1 120.4(6) . . ?
C34 N2 C35 119.8(6) . . ?
C34 N2 H2N 107(5) . . ?
C35 N2 H2N 127(5) . . ?
C1 O2 Co2 118.4(4) . 3_455 ?
O6 Co2 O5 165.0(2) . . ?
O6 Co2 O2 89.9(2) . 3 ?
O5 Co2 O2 90.0(2) . 3 ?
O6 Co2 O9 90.0(2) . 3_465 ?
O5 Co2 O9 86.6(2) . 3_465 ?
O2 Co2 O9 166.40(18) 3 3_465 ?
O6 Co2 N4 101.0(2) . 3_564 ?
O5 Co2 N4 93.8(2) . 3_564 ?
O2 Co2 N4 100.0(2) 3 3_564 ?
O9 Co2 N4 93.3(2) 3_465 3_564 ?
O6 Co2 Co1 87.25(14) . 3 ?
O5 Co2 Co1 77.73(14) . 3 ?
O2 Co2 Co1 87.41(13) 3 3 ?
O9 Co2 Co1 79.00(13) 3_465 3 ?
N4 Co2 Co1 168.83(17) 3_564 3 ?
C45 N3 C40 118.4(6) . . ?
C45 N3 H3N 119(5) . . ?
C40 N3 H3N 122(5) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C8 O3 C5 120.5(5) . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C14 O4 Co1 117.7(4) . 3 ?
C48B N4 C49B 115.0(19) . . ?
C49 N4 C48 115(2) . . ?
C49 N4 Co2 122.4(17) . 3_466 ?
C48 N4 Co2 121.7(14) . 3_466 ?
C51 N5 C53 133(2) . . ?
C51 N5 C52 114.8(18) . . ?
C53 N5 C52 112.4(19) . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 O3 118.2(6) . . ?
C6 C5 O3 121.6(6) . . ?
C14 O5 Co2 131.9(5) . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C15 O6 Co2 120.9(4) . . ?
C6 C7 C2 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C15 O7 Co1 127.4(5) . 3 ?
C9 C8 C13 120.5(7) . . ?
C9 C8 O3 116.4(6) . . ?
C13 C8 O3 122.9(6) . . ?
C19 O8 C22 119.4(5) . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C28 O9 Co2 128.2(4) . 3_565 ?
C9 C10 C11 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C28 O10 Co1 121.1(4) . 1_665 ?
C10 C11 C12 116.7(6) . . ?
C10 C11 C14 121.7(6) . . ?
C12 C11 C14 121.7(6) . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C8 C13 C12 118.9(6) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O4 C14 O5 124.3(6) . . ?
O4 C14 C11 118.9(6) . . ?
O5 C14 C11 116.9(6) . . ?
O6 C15 O7 125.6(6) . . ?
O6 C15 C16 117.6(5) . . ?
O7 C15 C16 116.8(6) . . ?
C17 C16 C21 119.7(6) . . ?
C17 C16 C15 119.4(6) . . ?
C21 C16 C15 120.8(6) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 O8 123.6(6) . . ?
C20 C19 O8 114.7(6) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C16 120.7(6) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 122.0(7) . . ?
C27 C22 O8 115.6(7) . . ?
C23 C22 O8 122.4(6) . . ?
C22 C23 C24 118.3(6) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 C28 121.1(6) . . ?
C26 C25 C28 119.5(6) . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C22 C27 C26 119.6(7) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O9 C28 O10 123.8(6) . . ?
O9 C28 C25 117.9(6) . . ?
O10 C28 C25 118.2(6) . . ?
N1 C29 C30 123.3(6) . . ?
N1 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 117.4(6) . . ?
C30 C31 C34 118.5(6) . . ?
C32 C31 C34 124.1(6) . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N1 C33 C32 123.3(7) . . ?
N1 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
O11 C34 N2 122.7(6) . . ?
O11 C34 C31 117.6(6) . . ?
N2 C34 C31 119.6(6) . . ?
C36 C35 C44 121.5(6) . . ?
C36 C35 N2 118.8(7) . . ?
C44 C35 N2 119.5(7) . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.1(9) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 121.6(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 123.6(7) . . ?
C38 C39 C44 118.4(7) . . ?
C40 C39 C44 118.0(7) . . ?
C41 C40 C39 122.9(6) . . ?
C41 C40 N3 118.7(7) . . ?
C39 C40 N3 118.4(8) . . ?
C40 C41 C42 119.0(8) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 119.9(9) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 122.3(7) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C35 C44 C43 123.3(6) . . ?
C35 C44 C39 118.8(7) . . ?
C43 C44 C39 117.9(7) . . ?
O12 C45 N3 123.3(6) . . ?
O12 C45 C46 120.3(6) . . ?
N3 C45 C46 116.4(6) . . ?
C47B C46 C50B 114.6(17) . . ?
C50 C46 C47 123(2) . . ?
C50 C46 C45 125.3(16) . . ?
C47B C46 C45 118.7(10) . . ?
C50B C46 C45 126.7(15) . . ?
C47 C46 C45 111.5(13) . . ?
C48 C47 C46 111(3) . . ?
C48 C47 H47 124.3 . . ?
C46 C47 H47 124.3 . . ?
C47 C48 N4 131(3) . . ?
C47 C48 H48 114.7 . . ?
N4 C48 H48 114.7 . . ?
N4 C49 C50 120(3) . . ?
N4 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C46 C50 C49 120(3) . . ?
C46 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C46 C47B C48B 121(2) . . ?
C46 C47B H47B 119.3 . . ?
C48B C47B H47B 119.3 . . ?
N4 C48B C47B 121(2) . . ?
N4 C48B H48B 119.3 . . ?
C47B C48B H48B 119.3 . . ?
C50B C49B N4 127(3) . . ?
C50B C49B H49B 116.4 . . ?
N4 C49B H49B 116.4 . . ?
C49B C50B C46 119(3) . . ?
C49B C50B H50B 120.3 . . ?
C46 C50B H50B 120.3 . . ?
O14 C54 N6 126.4(18) . . ?
O14 C54 H54 116.8 . . ?
N6 C54 H54 116.8 . . ?
C54 N6 C56 136.2(18) . . ?
C54 N6 C55 116.0(17) . . ?
C56 N6 C55 107.8(18) . . ?
N6 C55 H55A 109.5 . . ?
N6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O13 C51 N5 143(3) . . ?
O13 C51 H51 108.4 . . ?
N5 C51 H51 108.4 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 Co1 5.6(10) . . . . ?
C2 C1 O1 Co1 -172.9(4) . . . . ?
O2 C1 C2 C3 3.1(10) . . . . ?
O1 C1 C2 C3 -178.3(6) . . . . ?
O2 C1 C2 C7 -174.0(6) . . . . ?
O1 C1 C2 C7 4.6(9) . . . . ?
O1 C1 O2 Co2 -4.2(9) . . . 3_455 ?
C2 C1 O2 Co2 174.3(4) . . . 3_455 ?
C7 C2 C3 C4 -0.3(11) . . . . ?
C1 C2 C3 C4 -177.5(7) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C3 C4 C5 C6 -1.2(12) . . . . ?
C3 C4 C5 O3 -178.9(7) . . . . ?
C8 O3 C5 C4 -132.6(7) . . . . ?
C8 O3 C5 C6 49.8(11) . . . . ?
C4 C5 C6 C7 0.9(12) . . . . ?
O3 C5 C6 C7 178.5(7) . . . . ?
C5 C6 C7 C2 -0.3(12) . . . . ?
C3 C2 C7 C6 0.0(11) . . . . ?
C1 C2 C7 C6 177.2(7) . . . . ?
C5 O3 C8 C9 -163.1(7) . . . . ?
C5 O3 C8 C13 21.5(12) . . . . ?
C13 C8 C9 C10 0.2(13) . . . . ?
O3 C8 C9 C10 -175.3(7) . . . . ?
C8 C9 C10 C11 0.2(13) . . . . ?
C9 C10 C11 C12 -0.5(12) . . . . ?
C9 C10 C11 C14 179.3(7) . . . . ?
C10 C11 C12 C13 0.4(12) . . . . ?
C14 C11 C12 C13 -179.4(8) . . . . ?
C9 C8 C13 C12 -0.3(13) . . . . ?
O3 C8 C13 C12 175.0(8) . . . . ?
C11 C12 C13 C8 0.0(13) . . . . ?
Co1 O4 C14 O5 4.7(9) 3 . . . ?
Co1 O4 C14 C11 -174.5(5) 3 . . . ?
Co2 O5 C14 O4 -6.4(10) . . . . ?
Co2 O5 C14 C11 172.8(5) . . . . ?
C10 C11 C14 O4 176.9(7) . . . . ?
C12 C11 C14 O4 -3.3(10) . . . . ?
C10 C11 C14 O5 -2.4(10) . . . . ?
C12 C11 C14 O5 177.5(7) . . . . ?
Co2 O6 C15 O7 0.6(10) . . . . ?
Co2 O6 C15 C16 -179.6(4) . . . . ?
Co1 O7 C15 O6 0.2(10) 3 . . . ?
Co1 O7 C15 C16 -179.6(4) 3 . . . ?
O6 C15 C16 C17 1.9(10) . . . . ?
O7 C15 C16 C17 -178.3(6) . . . . ?
O6 C15 C16 C21 179.8(6) . . . . ?
O7 C15 C16 C21 -0.4(10) . . . . ?
C21 C16 C17 C18 2.0(12) . . . . ?
C15 C16 C17 C18 179.9(7) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C20 -1.8(13) . . . . ?
C17 C18 C19 O8 -174.2(8) . . . . ?
C22 O8 C19 C18 -35.5(12) . . . . ?
C22 O8 C19 C20 151.6(7) . . . . ?
C18 C19 C20 C21 1.7(13) . . . . ?
O8 C19 C20 C21 174.8(8) . . . . ?
C19 C20 C21 C16 0.3(12) . . . . ?
C17 C16 C21 C20 -2.1(12) . . . . ?
C15 C16 C21 C20 -180.0(7) . . . . ?
C19 O8 C22 C27 143.8(7) . . . . ?
C19 O8 C22 C23 -38.9(11) . . . . ?
C27 C22 C23 C24 -1.2(12) . . . . ?
O8 C22 C23 C24 -178.4(7) . . . . ?
C22 C23 C24 C25 -1.1(12) . . . . ?
C23 C24 C25 C26 3.6(11) . . . . ?
C23 C24 C25 C28 -177.8(7) . . . . ?
C24 C25 C26 C27 -3.8(11) . . . . ?
C28 C25 C26 C27 177.5(7) . . . . ?
C23 C22 C27 C26 1.0(12) . . . . ?
O8 C22 C27 C26 178.3(7) . . . . ?
C25 C26 C27 C22 1.6(12) . . . . ?
Co2 O9 C28 O10 -10.5(10) 3_565 . . . ?
Co2 O9 C28 C25 168.0(5) 3_565 . . . ?
Co1 O10 C28 O9 10.7(9) 1_665 . . . ?
Co1 O10 C28 C25 -167.7(5) 1_665 . . . ?
C24 C25 C28 O9 0.4(10) . . . . ?
C26 C25 C28 O9 179.0(7) . . . . ?
C24 C25 C28 O10 179.0(7) . . . . ?
C26 C25 C28 O10 -2.4(10) . . . . ?
C33 N1 C29 C30 0.3(14) . . . . ?
Co1 N1 C29 C30 176.9(7) . . . . ?
N1 C29 C30 C31 2.1(15) . . . . ?
C29 C30 C31 C32 -2.3(15) . . . . ?
C29 C30 C31 C34 179.1(9) . . . . ?
C30 C31 C32 C33 0.3(15) . . . . ?
C34 C31 C32 C33 178.9(9) . . . . ?
C29 N1 C33 C32 -2.4(14) . . . . ?
Co1 N1 C33 C32 -179.0(8) . . . . ?
C31 C32 C33 N1 2.2(15) . . . . ?
C35 N2 C34 O11 -1.0(15) . . . . ?
C35 N2 C34 C31 178.1(7) . . . . ?
C30 C31 C34 O11 9.0(14) . . . . ?
C32 C31 C34 O11 -169.6(10) . . . . ?
C30 C31 C34 N2 -170.2(9) . . . . ?
C32 C31 C34 N2 11.2(14) . . . . ?
C34 N2 C35 C36 85.3(10) . . . . ?
C34 N2 C35 C44 -91.4(10) . . . . ?
C44 C35 C36 C37 1.2(11) . . . . ?
N2 C35 C36 C37 -175.4(7) . . . . ?
C35 C36 C37 C38 -1.4(12) . . . . ?
C36 C37 C38 C39 -0.4(12) . . . . ?
C37 C38 C39 C40 -179.7(8) . . . . ?
C37 C38 C39 C44 2.2(11) . . . . ?
C38 C39 C40 C41 -175.6(8) . . . . ?
C44 C39 C40 C41 2.5(11) . . . . ?
C38 C39 C40 N3 2.5(11) . . . . ?
C44 C39 C40 N3 -179.5(6) . . . . ?
C45 N3 C40 C41 -106.1(10) . . . . ?
C45 N3 C40 C39 75.8(11) . . . . ?
C39 C40 C41 C42 -1.4(13) . . . . ?
N3 C40 C41 C42 -179.4(8) . . . . ?
C40 C41 C42 C43 0.9(14) . . . . ?
C41 C42 C43 C44 -1.5(14) . . . . ?
C36 C35 C44 C43 -176.8(7) . . . . ?
N2 C35 C44 C43 -0.2(10) . . . . ?
C36 C35 C44 C39 0.7(10) . . . . ?
N2 C35 C44 C39 177.3(5) . . . . ?
C42 C43 C44 C35 -179.9(8) . . . . ?
C42 C43 C44 C39 2.5(11) . . . . ?
C38 C39 C44 C35 -2.4(9) . . . . ?
C40 C39 C44 C35 179.5(7) . . . . ?
C38 C39 C44 C43 175.3(7) . . . . ?
C40 C39 C44 C43 -2.9(9) . . . . ?
C40 N3 C45 O12 -1.0(16) . . . . ?
C40 N3 C45 C46 -177.7(8) . . . . ?
O12 C45 C46 C50 -164(2) . . . . ?
N3 C45 C46 C50 13(3) . . . . ?
O12 C45 C46 C47B -14(3) . . . . ?
N3 C45 C46 C47B 163(3) . . . . ?
O12 C45 C46 C50B 165(3) . . . . ?
N3 C45 C46 C50B -18(3) . . . . ?
O12 C45 C46 C47 20(2) . . . . ?
N3 C45 C46 C47 -163.3(19) . . . . ?
C50 C46 C47 C48 6(4) . . . . ?
C45 C46 C47 C48 -178(3) . . . . ?
C46 C47 C48 N4 -3(5) . . . . ?
C49 N4 C48 C47 -3(5) . . . . ?
Co2 N4 C48 C47 -176(3) 3_466 . . . ?
C48 N4 C49 C50 5(4) . . . . ?
Co2 N4 C49 C50 178(2) 3_466 . . . ?
C47 C46 C50 C49 -4(4) . . . . ?
C45 C46 C50 C49 -180(2) . . . . ?
N4 C49 C50 C46 -2(5) . . . . ?
C50B C46 C47B C48B -7(3) . . . . ?
C45 C46 C47B C48B 172(2) . . . . ?
C49B N4 C48B C47B -10(5) . . . . ?
Co2 N4 C48B C47B 178(2) 3_466 . . . ?
C46 C47B C48B N4 12(5) . . . . ?
C48B N4 C49B C50B 3(5) . . . . ?
Co2 N4 C49B C50B 175(3) 3_466 . . . ?
N4 C49B C50B C46 1(5) . . . . ?
C47B C46 C50B C49B 1(4) . . . . ?
C45 C46 C50B C49B -178(2) . . . . ?
O14 C54 N6 C56 -178.4(14) . . . . ?
O14 C54 N6 C55 2(2) . . . . ?
C53 N5 C51 O13 -180(2) . . . . ?
C52 N5 C51 O13 4(3) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.060






####################################################################### 
# 
# 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_TMU-50
_database_code_depnum_ccdc_archive 'CCDC 1849857'
loop_
_audit_author_name
_audit_author_address
'ali morsali'
;Tarbiat Modares University
Iran
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 Co2 N8 O16'
_chemical_formula_weight         1240.98

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.2997(12)
_cell_length_b                   16.1519(13)
_cell_length_c                   25.122(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.051(2)
_cell_angle_gamma                90
_cell_volume                     6208.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      55.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116292
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10910
_reflns_number_gt                9405
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0760P)²+7.0034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10910
_refine_ls_number_parameters     807
_refine_ls_number_restraints     710
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.101
_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_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 0.31732(3) 0.69272(2) 0.15657(2) 0.02490(11) Uani 1 1 d . . . . .
Co2 Co 0.19817(3) 0.81574(2) 0.15614(2) 0.02413(11) Uani 1 1 d . . . . .
O1 O 0.23788(17) 0.64490(16) 0.10011(10) 0.0361(6) Uani 1 1 d . . . . .
O2 O 0.13752(18) 0.74513(15) 0.09952(11) 0.0369(6) Uani 1 1 d . . . . .
O3 O -0.12582(18) 0.73855(17) -0.28567(11) 0.0405(7) Uani 1 1 d . . . . .
O4 O -0.22377(18) 0.63575(16) -0.28571(10) 0.0394(7) Uani 1 1 d . . . . .
O5 O 0.23936(19) 0.64521(17) 0.21423(11) 0.0406(7) Uani 1 1 d . . . . .
O6 O 0.14114(19) 0.74753(17) 0.21371(11) 0.0408(7) Uani 1 1 d . . . . .
O7 O -0.12375(18) 0.73846(16) 0.59885(11) 0.0377(6) Uani 1 1 d . . . . .
O8 O -0.22422(16) 0.63847(15) 0.59793(10) 0.0333(6) Uani 1 1 d . . . . .
O9 O 0.0100(3) 0.52123(18) -0.09298(12) 0.0638(10) Uani 1 1 d . . . . .
O10 O -0.0015(2) 0.52417(18) 0.40116(11) 0.0555(9) Uani 1 1 d . . . . .
O11 O 0.5778(2) 0.3853(2) 0.03470(11) 0.0711(11) Uani 1 1 d . . . . .
O12 O 0.9050(3) 0.0964(3) 0.03470(13) 0.119(2) Uani 1 1 d . . . . .
N1 N 0.40459(19) 0.59840(17) 0.14587(11) 0.0320(7) Uani 1 1 d . . . . .
N2 N 0.5924(2) 0.4130(2) 0.12300(12) 0.0416(8) Uani 1 1 d D . . . .
H2 H 0.6226(19) 0.406(2) 0.1509(10) 0.028(9) Uiso 1 1 d D . . . .
N3 N 0.9237(2) 0.0981(2) 0.12373(12) 0.0434(9) Uani 1 1 d D . . . .
H3 H 0.908(3) 0.124(2) 0.1535(12) 0.061(13) Uiso 1 1 d D . . . .
N4 N 1.11064(19) -0.08859(17) 0.14621(11) 0.0312(7) Uani 1 1 d . . . . .
C1 C 0.1688(3) 0.6776(2) 0.08319(14) 0.0328(9) Uani 1 1 d . . . . .
C2 C 0.1221(3) 0.6350(2) 0.03799(14) 0.0323(8) Uani 1 1 d . . . . .
C3 C 0.1594(3) 0.5655(2) 0.01494(15) 0.0419(10) Uani 1 1 d . . . . .
H3A H 0.211391 0.542759 0.029599 0.050 Uiso 1 1 calc R . . . .
C4 C 0.1221(3) 0.5297(3) -0.02861(17) 0.0497(12) Uani 1 1 d . . . . .
H4 H 0.147928 0.482102 -0.044321 0.060 Uiso 1 1 calc R . . . .
C5 C 0.0464(3) 0.5629(3) -0.04979(16) 0.0464(11) Uani 1 1 d . . . . .
C6 C 0.0077(3) 0.6305(3) -0.02692(17) 0.0463(11) Uani 1 1 d . . . . .
H6 H -0.045113 0.652194 -0.041126 0.056 Uiso 1 1 calc R . . . .
C7 C 0.0460(3) 0.6668(3) 0.01691(16) 0.0398(10) Uani 1 1 d . . . . .
H7 H 0.019835 0.714161 0.032701 0.048 Uiso 1 1 calc R . . . .
C8 C -0.0326(3) 0.5644(2) -0.13274(16) 0.0451(11) Uani 1 1 d . . . . .
C9 C -0.0033(3) 0.6393(2) -0.15125(18) 0.0460(10) Uani 1 1 d . . . . .
H9 H 0.044279 0.666611 -0.134369 0.055 Uiso 1 1 calc R . . . .
C10 C -0.0443(3) 0.6747(2) -0.19516(16) 0.0414(10) Uani 1 1 d . . . . .
H10 H -0.023972 0.726200 -0.208574 0.050 Uiso 1 1 calc R . . . .
C11 C -0.1146(3) 0.6356(2) -0.21969(14) 0.0330(9) Uani 1 1 d . . . . .
C12 C -0.1446(3) 0.5612(2) -0.19841(15) 0.0397(10) Uani 1 1 d . . . . .
H12 H -0.194133 0.534838 -0.213714 0.048 Uiso 1 1 calc R . . . .
C13 C -0.1033(3) 0.5254(2) -0.15542(18) 0.0469(10) Uani 1 1 d . . . . .
H13 H -0.123537 0.474194 -0.141547 0.056 Uiso 1 1 calc R . . . .
C14 C -0.1580(3) 0.6730(2) -0.26724(15) 0.0318(9) Uani 1 1 d . . . . .
C15 C 0.1737(3) 0.6827(2) 0.23233(14) 0.0315(9) Uani 1 1 d . . . . .
C16 C 0.1300(3) 0.6442(2) 0.27949(14) 0.0321(8) Uani 1 1 d . . . . .
C17 C 0.1644(3) 0.5748(2) 0.30348(14) 0.0385(9) Uani 1 1 d . . . . .
H17 H 0.218092 0.552465 0.291042 0.046 Uiso 1 1 calc R . . . .
C18 C 0.1212(3) 0.5372(2) 0.34588(17) 0.0436(10) Uani 1 1 d . . . . .
H18 H 0.145349 0.489606 0.362561 0.052 Uiso 1 1 calc R . . . .
C19 C 0.0438(3) 0.5696(3) 0.36319(15) 0.0418(10) Uani 1 1 d . . . . .
C20 C 0.0081(3) 0.6399(2) 0.34039(18) 0.0450(10) Uani 1 1 d . . . . .
H20 H -0.045302 0.662241 0.353211 0.054 Uiso 1 1 calc R . . . .
C21 C 0.0518(3) 0.6769(2) 0.29862(16) 0.0396(10) Uani 1 1 d . . . . .
H21 H 0.028224 0.725332 0.282682 0.048 Uiso 1 1 calc R . . . .
C22 C -0.0383(3) 0.5641(2) 0.44430(15) 0.0422(10) Uani 1 1 d . . . . .
C23 C 0.0002(3) 0.6335(3) 0.46742(17) 0.0460(11) Uani 1 1 d . . . . .
H23 H 0.051772 0.656787 0.452701 0.055 Uiso 1 1 calc R . . . .
C24 C -0.0379(3) 0.6678(3) 0.51209(15) 0.0375(9) Uani 1 1 d . . . . .
H24 H -0.012967 0.715736 0.527879 0.045 Uiso 1 1 calc R . . . .
C25 C -0.1121(2) 0.6327(2) 0.53396(15) 0.0319(8) Uani 1 1 d . . . . .
C26 C -0.1489(3) 0.5636(2) 0.51045(15) 0.0390(9) Uani 1 1 d . . . . .
H26 H -0.199779 0.539463 0.525483 0.047 Uiso 1 1 calc R . . . .
C27 C -0.1121(3) 0.5293(2) 0.46505(15) 0.0410(10) Uani 1 1 d . . . . .
H27 H -0.137836 0.482290 0.448644 0.049 Uiso 1 1 calc R . . . .
C28 C -0.1560(3) 0.6732(2) 0.58069(14) 0.0290(8) Uani 1 1 d . . . . .
C29 C 0.4303(3) 0.5774(3) 0.09630(15) 0.0458(11) Uani 1 1 d . . . . .
H29 H 0.405162 0.606163 0.067102 0.055 Uiso 1 1 calc R . . . .
C30 C 0.4912(3) 0.5163(3) 0.08552(15) 0.0520(12) Uani 1 1 d . . . . .
H30 H 0.507083 0.503427 0.049927 0.062 Uiso 1 1 calc R . . . .
C31 C 0.5288(3) 0.4741(2) 0.12845(14) 0.0372(9) Uani 1 1 d . . . . .
C32 C 0.5025(3) 0.4963(3) 0.17903(15) 0.0422(10) Uani 1 1 d . . . . .
H32 H 0.527179 0.469575 0.209210 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4410(3) 0.5567(2) 0.18560(14) 0.0382(9) Uani 1 1 d . . . . .
H33 H 0.423194 0.569666 0.220838 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6136(3) 0.3718(2) 0.07747(15) 0.0406(10) Uani 1 1 d . . . . .
C35 C 0.6845(2) 0.3072(2) 0.08162(14) 0.0338(8) Uani 1 1 d . . . . .
C36 C 0.7181(2) 0.2777(2) 0.03435(14) 0.0346(8) Uani 1 1 d . . . . .
H36 H 0.695999 0.297850 0.001445 0.041 Uiso 1 1 calc R . . . .
C37 C 0.7829(2) 0.2198(2) 0.03469(15) 0.0357(8) Uani 1 1 d . . . . .
H37 H 0.806365 0.200560 0.001957 0.043 Uiso 1 1 calc R . . . .
C38 C 0.8149(3) 0.1885(2) 0.08252(15) 0.0369(9) Uani 1 1 d . . . . .
C39 C 0.7791(3) 0.2163(2) 0.13040(14) 0.0414(10) Uani 1 1 d . . . . .
H39 H 0.799399 0.194794 0.163389 0.050 Uiso 1 1 calc R . . . .
C40 C 0.7140(3) 0.2753(2) 0.12921(15) 0.0391(9) Uani 1 1 d . . . . .
H40 H 0.689203 0.294203 0.161661 0.047 Uiso 1 1 calc R . . . .
C41 C 0.8851(3) 0.1242(3) 0.07779(16) 0.0583(14) Uani 1 1 d . . . . .
C42 C 0.9874(3) 0.0366(2) 0.12872(15) 0.0381(9) Uani 1 1 d . . . . .
C43 C 1.0213(4) -0.0087(4) 0.08741(17) 0.092(2) Uani 1 1 d . . . . .
H43 H 1.002181 0.001114 0.051968 0.110 Uiso 1 1 calc R . . . .
C44 C 1.0834(4) -0.0688(3) 0.09772(16) 0.0734(18) Uani 1 1 d . . . . .
H44 H 1.107936 -0.097659 0.068358 0.088 Uiso 1 1 calc R . . . .
C45 C 1.0790(3) -0.0447(3) 0.18529(16) 0.0487(11) Uani 1 1 d . . . . .
H45 H 1.099202 -0.055935 0.220328 0.058 Uiso 1 1 calc R . . . .
C46 C 1.0173(3) 0.0175(3) 0.17841(16) 0.0496(12) Uani 1 1 d . . . . .
H46 H 0.995911 0.046889 0.208449 0.059 Uiso 1 1 calc R . . . .
O13 O 0.6909(2) 0.4230(2) 0.22212(12) 0.0635(9) Uani 1 1 d . . . . .
O14 O 0.5994(2) 0.66306(18) 0.26677(11) 0.0496(7) Uani 1 1 d . . . . .
O15 O 0.6676(4) 0.1657(4) 0.2466(2) 0.129(2) Uani 1 1 d . . . . .
N5 N 0.8091(3) 0.4564(3) 0.27252(17) 0.0664(11) Uani 1 1 d . . . . .
N6 N 0.6365(3) 0.6783(2) 0.18000(14) 0.0550(10) Uani 1 1 d . . . . .
N7 N 0.6027(3) 0.2167(3) 0.3207(2) 0.0732(12) Uani 1 1 d . . . . .
C47 C 0.7705(3) 0.4281(3) 0.22922(19) 0.0587(12) Uani 1 1 d . . . . .
H47 H 0.807225 0.410055 0.201044 0.070 Uiso 1 1 calc R . . . .
C48 C 0.9046(4) 0.4650(4) 0.2755(3) 0.098(2) Uani 1 1 d . . . . .
H48A H 0.930493 0.448618 0.241392 0.146 Uiso 1 1 calc GR . . . .
H48B H 0.927329 0.429442 0.303860 0.146 Uiso 1 1 calc GR . . . .
H48C H 0.919627 0.522820 0.283079 0.146 Uiso 1 1 calc GR . . . .
C49 C 0.7593(4) 0.4877(4) 0.3168(2) 0.0893(18) Uani 1 1 d . . . . .
H49A H 0.696769 0.480543 0.309622 0.134 Uiso 1 1 calc GR . . . .
H49B H 0.772116 0.546630 0.321786 0.134 Uiso 1 1 calc GR . . . .
H49C H 0.775093 0.457181 0.349124 0.134 Uiso 1 1 calc GR . . . .
C50 C 0.6376(3) 0.6405(3) 0.22716(19) 0.0578(12) Uani 1 1 d . . . . .
H50 H 0.671512 0.591419 0.229960 0.069 Uiso 1 1 calc R . . . .
C51 C 0.5912(4) 0.7526(4) 0.1716(3) 0.098(2) Uani 1 1 d . . . . .
H51A H 0.562628 0.751143 0.136715 0.148 Uiso 1 1 calc GR . . . .
H51B H 0.632434 0.799055 0.172833 0.148 Uiso 1 1 calc GR . . . .
H51C H 0.547026 0.759673 0.199458 0.148 Uiso 1 1 calc GR . . . .
C52 C 0.6845(4) 0.6442(5) 0.1345(2) 0.096(2) Uani 1 1 d . . . . .
H52A H 0.721472 0.687366 0.118885 0.144 Uiso 1 1 calc GR . . . .
H52B H 0.642923 0.624294 0.107654 0.144 Uiso 1 1 calc GR . . . .
H52C H 0.721201 0.598026 0.146428 0.144 Uiso 1 1 calc GR . . . .
C53 C 0.6477(5) 0.2249(6) 0.2772(3) 0.110(2) Uani 1 1 d . . . . .
H53 H 0.666952 0.278910 0.267770 0.131 Uiso 1 1 calc R . . . .
C54 C 0.5871(6) 0.2869(5) 0.3545(5) 0.156(4) Uani 1 1 d . . . . .
H54A H 0.628917 0.286427 0.384068 0.235 Uiso 1 1 calc GR . . . .
H54B H 0.527465 0.284128 0.368576 0.235 Uiso 1 1 calc GR . . . .
H54C H 0.594276 0.337922 0.333881 0.235 Uiso 1 1 calc GR . . . .
C55 C 0.5663(6) 0.1426(5) 0.3388(4) 0.138(3) Uani 1 1 d . . . . .
H55A H 0.503744 0.141705 0.330480 0.207 Uiso 1 1 calc GR . . . .
H55B H 0.574384 0.138322 0.377450 0.207 Uiso 1 1 calc GR . . . .
H55C H 0.595248 0.095894 0.321314 0.207 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 2.6967(5) . ?
Co1 O1 2.020(2) . ?
Co1 O3 2.023(3) 4_676 ?
Co1 O5 2.028(3) . ?
Co1 O7 2.038(3) 4_675 ?
Co1 N1 2.044(3) . ?
Co2 O2 2.045(3) . ?
Co2 O4 2.042(3) 4_676 ?
Co2 O6 2.017(3) . ?
Co2 O8 2.024(2) 4_675 ?
Co2 N4 2.060(3) 1_465 ?
O1 C1 1.255(4) . ?
O2 C1 1.260(4) . ?
O3 C14 1.256(4) . ?
O4 C14 1.261(5) . ?
O5 C15 1.258(5) . ?
O6 C15 1.250(4) . ?
O7 C28 1.250(4) . ?
O8 C28 1.262(4) . ?
O9 C5 1.392(5) . ?
O9 C8 1.381(5) . ?
O10 C19 1.389(5) . ?
O10 C22 1.382(5) . ?
O11 C34 1.225(5) . ?
O12 C41 1.212(5) . ?
N1 C29 1.350(4) . ?
N1 C33 1.326(4) . ?
N2 H2 0.847(18) . ?
N2 C31 1.393(5) . ?
N2 C34 1.362(5) . ?
N3 H3 0.890(19) . ?
N3 C41 1.363(5) . ?
N3 C42 1.396(5) . ?
N4 C44 1.326(5) . ?
N4 C45 1.304(5) . ?
C1 C2 1.507(5) . ?
C2 C3 1.386(5) . ?
C2 C7 1.378(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.363(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 C6 1.369(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(6) . ?
C8 C13 1.375(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C11 C12 1.393(5) . ?
C11 C14 1.493(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9500 . ?
C15 C16 1.497(5) . ?
C16 C17 1.376(5) . ?
C16 C21 1.394(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(6) . ?
C19 C20 1.383(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 C27 1.365(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 C26 1.382(5) . ?
C25 C28 1.503(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(5) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(5) . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.509(5) . ?
C35 C36 1.379(5) . ?
C35 C40 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(5) . ?
C38 C39 1.396(5) . ?
C38 C41 1.497(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9500 . ?
C42 C43 1.372(6) . ?
C42 C46 1.365(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
O13 C47 1.233(6) . ?
O14 C50 1.211(5) . ?
O15 C53 1.264(10) . ?
N5 C47 1.319(6) . ?
N5 C48 1.470(7) . ?
N5 C49 1.440(7) . ?
N6 C50 1.333(6) . ?
N6 C51 1.402(7) . ?
N6 C52 1.467(6) . ?
N7 C53 1.300(8) . ?
N7 C54 1.435(9) . ?
N7 C55 1.396(8) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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 Co2 82.68(7) . . ?
O1 Co1 O3 166.24(11) . 4_676 ?
O1 Co1 O5 90.16(10) . . ?
O1 Co1 O7 88.58(11) . 4_675 ?
O1 Co1 N1 90.88(11) . . ?
O3 Co1 Co2 83.61(8) 4_676 . ?
O3 Co1 O5 87.03(12) 4_676 . ?
O3 Co1 O7 91.20(10) 4_676 4_675 ?
O3 Co1 N1 102.88(11) 4_676 . ?
O5 Co1 Co2 83.32(8) . . ?
O5 Co1 O7 167.27(11) . 4_675 ?
O5 Co1 N1 101.34(12) . . ?
O7 Co1 Co2 83.96(7) 4_675 . ?
O7 Co1 N1 91.35(11) 4_675 . ?
N1 Co1 Co2 172.11(8) . . ?
O2 Co2 Co1 84.15(7) . . ?
O2 Co2 N4 92.27(11) . 1_465 ?
O4 Co2 Co1 83.39(8) 4_676 . ?
O4 Co2 O2 167.44(11) 4_676 . ?
O4 Co2 N4 100.29(11) 4_676 1_465 ?
O6 Co2 Co1 83.54(8) . . ?
O6 Co2 O2 89.87(10) . . ?
O6 Co2 O4 87.12(11) . 4_676 ?
O6 Co2 O8 166.35(11) . 4_675 ?
O6 Co2 N4 102.42(12) . 1_465 ?
O8 Co2 Co1 82.82(7) 4_675 . ?
O8 Co2 O2 88.13(11) 4_675 . ?
O8 Co2 O4 91.92(10) 4_675 4_676 ?
O8 Co2 N4 91.16(11) 4_675 1_465 ?
N4 Co2 Co1 173.08(8) 1_465 . ?
C1 O1 Co1 125.6(2) . . ?
C1 O2 Co2 122.5(2) . . ?
C14 O3 Co1 124.0(3) . 4_575 ?
C14 O4 Co2 123.1(2) . 4_575 ?
C15 O5 Co1 123.1(2) . . ?
C15 O6 Co2 123.6(3) . . ?
C28 O7 Co1 123.0(2) . 4_576 ?
C28 O8 Co2 124.8(2) . 4_576 ?
C8 O9 C5 120.5(3) . . ?
C22 O10 C19 119.7(3) . . ?
C29 N1 Co1 120.0(2) . . ?
C33 N1 Co1 123.6(2) . . ?
C33 N1 C29 116.3(3) . . ?
C31 N2 H2 113(2) . . ?
C34 N2 H2 120(2) . . ?
C34 N2 C31 126.5(3) . . ?
C41 N3 H3 117(3) . . ?
C41 N3 C42 126.7(3) . . ?
C42 N3 H3 117(3) . . ?
C44 N4 Co2 119.7(2) . 1_645 ?
C45 N4 Co2 123.9(2) . 1_645 ?
C45 N4 C44 116.4(3) . . ?
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 117.4(3) . . ?
C3 C2 C1 119.3(3) . . ?
C7 C2 C1 121.2(3) . . ?
C7 C2 C3 119.3(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 O9 116.5(4) . . ?
C6 C5 O9 122.6(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 O9 122.4(4) . . ?
C9 C8 C13 121.4(4) . . ?
C13 C8 O9 116.1(4) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 C14 120.9(3) . . ?
C12 C11 C14 120.6(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.6(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O3 C14 O4 125.4(4) . . ?
O3 C14 C11 117.5(3) . . ?
O4 C14 C11 117.1(3) . . ?
O5 C15 C16 116.3(3) . . ?
O6 C15 O5 125.9(4) . . ?
O6 C15 C16 117.8(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 C21 119.1(4) . . ?
C21 C16 C15 119.9(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 O10 116.7(4) . . ?
C18 C19 C20 121.6(4) . . ?
C20 C19 O10 121.4(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
O10 C22 C23 122.0(4) . . ?
C27 C22 O10 116.4(4) . . ?
C27 C22 C23 121.4(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C28 120.0(3) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 C28 120.2(3) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.1(4) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O7 C28 O8 125.2(3) . . ?
O7 C28 C25 118.4(3) . . ?
O8 C28 C25 116.4(3) . . ?
N1 C29 H29 118.1 . . ?
N1 C29 C30 123.9(3) . . ?
C30 C29 H29 118.1 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
N2 C31 C30 123.8(3) . . ?
C32 C31 N2 118.6(3) . . ?
C32 C31 C30 117.6(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
N1 C33 C32 124.1(3) . . ?
N1 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
O11 C34 N2 122.9(3) . . ?
O11 C34 C35 120.3(3) . . ?
N2 C34 C35 116.8(3) . . ?
C36 C35 C34 116.6(3) . . ?
C40 C35 C34 123.7(3) . . ?
C40 C35 C36 119.7(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C41 115.8(3) . . ?
C39 C38 C41 124.9(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 120.9(4) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O12 C41 N3 122.1(4) . . ?
O12 C41 C38 120.6(4) . . ?
N3 C41 C38 117.2(3) . . ?
C43 C42 N3 125.1(3) . . ?
C46 C42 N3 118.5(3) . . ?
C46 C42 C43 116.4(3) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
N4 C44 C43 123.8(4) . . ?
N4 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?
N4 C45 H45 118.3 . . ?
N4 C45 C46 123.5(4) . . ?
C46 C45 H45 118.3 . . ?
C42 C46 C45 120.3(4) . . ?
C42 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C47 N5 C48 121.2(5) . . ?
C47 N5 C49 121.5(5) . . ?
C49 N5 C48 117.0(5) . . ?
C50 N6 C51 122.1(5) . . ?
C50 N6 C52 121.0(5) . . ?
C51 N6 C52 116.9(5) . . ?
C53 N7 C54 120.3(7) . . ?
C53 N7 C55 125.0(7) . . ?
C55 N7 C54 114.7(6) . . ?
O13 C47 N5 125.7(5) . . ?
O13 C47 H47 117.1 . . ?
N5 C47 H47 117.1 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O14 C50 N6 125.9(5) . . ?
O14 C50 H50 117.0 . . ?
N6 C50 H50 117.0 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 H52A 109.5 . . ?
N6 C52 H52B 109.5 . . ?
N6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O15 C53 N7 124.2(8) . . ?
O15 C53 H53 117.9 . . ?
N7 C53 H53 117.9 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 H55A 109.5 . . ?
N7 C55 H55B 109.5 . . ?
N7 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -1.2(6) . . . . ?
Co1 O1 C1 C2 175.6(2) . . . . ?
Co1 O3 C14 O4 8.6(5) 4_575 . . . ?
Co1 O3 C14 C11 -171.8(2) 4_575 . . . ?
Co1 O5 C15 O6 9.4(5) . . . . ?
Co1 O5 C15 C16 -172.4(2) . . . . ?
Co1 O7 C28 O8 -5.6(5) 4_576 . . . ?
Co1 O7 C28 C25 173.2(2) 4_576 . . . ?
Co1 N1 C29 C30 177.7(4) . . . . ?
Co1 N1 C33 C32 -176.7(3) . . . . ?
Co2 O2 C1 O1 2.0(5) . . . . ?
Co2 O2 C1 C2 -174.8(2) . . . . ?
Co2 O4 C14 O3 -8.9(5) 4_575 . . . ?
Co2 O4 C14 C11 171.5(2) 4_575 . . . ?
Co2 O6 C15 O5 -9.3(5) . . . . ?
Co2 O6 C15 C16 172.5(2) . . . . ?
Co2 O8 C28 O7 4.1(5) 4_576 . . . ?
Co2 O8 C28 C25 -174.7(2) 4_576 . . . ?
Co2 N4 C44 C43 176.3(6) 1_645 . . . ?
Co2 N4 C45 C46 -177.3(4) 1_645 . . . ?
O1 C1 C2 C3 -4.0(5) . . . . ?
O1 C1 C2 C7 -179.8(4) . . . . ?
O2 C1 C2 C3 173.0(4) . . . . ?
O2 C1 C2 C7 -2.8(6) . . . . ?
O5 C15 C16 C17 4.5(5) . . . . ?
O5 C15 C16 C21 -173.4(3) . . . . ?
O6 C15 C16 C17 -177.2(4) . . . . ?
O6 C15 C16 C21 4.9(5) . . . . ?
O9 C5 C6 C7 177.8(4) . . . . ?
O9 C8 C9 C10 173.2(4) . . . . ?
O9 C8 C13 C12 -174.4(4) . . . . ?
O10 C19 C20 C21 -172.6(4) . . . . ?
O10 C22 C23 C24 -176.8(4) . . . . ?
O10 C22 C27 C26 176.0(4) . . . . ?
O11 C34 C35 C36 12.7(6) . . . . ?
O11 C34 C35 C40 -165.0(4) . . . . ?
N1 C29 C30 C31 -0.4(8) . . . . ?
N2 C31 C32 C33 179.3(4) . . . . ?
N2 C34 C35 C36 -167.3(4) . . . . ?
N2 C34 C35 C40 15.0(6) . . . . ?
N3 C42 C43 C44 -179.1(6) . . . . ?
N3 C42 C46 C45 178.4(4) . . . . ?
N4 C45 C46 C42 -1.0(8) . . . . ?
C1 C2 C3 C4 -174.9(4) . . . . ?
C1 C2 C7 C6 175.2(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
C3 C4 C5 O9 -177.6(4) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C5 O9 C8 C9 39.0(7) . . . . ?
C5 O9 C8 C13 -145.1(5) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C8 O9 C5 C4 -146.4(5) . . . . ?
C8 O9 C5 C6 37.3(7) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C8 C13 C12 1.5(7) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C9 C10 C11 C14 -179.2(4) . . . . ?
C10 C11 C12 C13 -2.6(6) . . . . ?
C10 C11 C14 O3 3.5(6) . . . . ?
C10 C11 C14 O4 -176.9(4) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C12 C11 C14 O3 -177.4(4) . . . . ?
C12 C11 C14 O4 2.2(5) . . . . ?
C13 C8 C9 C10 -2.4(7) . . . . ?
C14 C11 C12 C13 178.2(4) . . . . ?
C15 C16 C17 C18 -177.1(4) . . . . ?
C15 C16 C21 C20 176.8(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C16 C21 C20 -1.2(6) . . . . ?
C17 C18 C19 O10 172.6(4) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C19 O10 C22 C23 -33.7(6) . . . . ?
C19 O10 C22 C27 149.8(4) . . . . ?
C19 C20 C21 C16 0.3(7) . . . . ?
C21 C16 C17 C18 0.8(6) . . . . ?
C22 O10 C19 C18 136.2(4) . . . . ?
C22 O10 C19 C20 -49.8(6) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C22 C27 C26 -0.5(7) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C23 C24 C25 C28 -176.5(4) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C24 C25 C28 O7 -0.1(5) . . . . ?
C24 C25 C28 O8 178.8(3) . . . . ?
C25 C26 C27 C22 0.8(6) . . . . ?
C26 C25 C28 O7 -175.7(4) . . . . ?
C26 C25 C28 O8 3.2(5) . . . . ?
C27 C22 C23 C24 -0.5(7) . . . . ?
C28 C25 C26 C27 175.5(4) . . . . ?
C29 N1 C33 C32 1.1(6) . . . . ?
C29 C30 C31 N2 -178.3(4) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C31 N2 C34 O11 0.6(8) . . . . ?
C31 N2 C34 C35 -179.4(4) . . . . ?
C31 C32 C33 N1 -1.5(7) . . . . ?
C33 N1 C29 C30 -0.2(6) . . . . ?
C34 N2 C31 C30 -15.8(7) . . . . ?
C34 N2 C31 C32 165.9(4) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C34 C35 C40 C39 -180.0(4) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C35 C40 C39 2.4(6) . . . . ?
C36 C37 C38 C39 0.9(6) . . . . ?
C36 C37 C38 C41 179.1(4) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C37 C38 C41 O12 -7.1(8) . . . . ?
C37 C38 C41 N3 173.9(4) . . . . ?
C38 C39 C40 C35 -0.4(6) . . . . ?
C39 C38 C41 O12 171.0(6) . . . . ?
C39 C38 C41 N3 -8.0(7) . . . . ?
C40 C35 C36 C37 -2.8(6) . . . . ?
C41 N3 C42 C43 -0.6(8) . . . . ?
C41 N3 C42 C46 -178.6(5) . . . . ?
C41 C38 C39 C40 -179.3(4) . . . . ?
C42 N3 C41 O12 -2.0(9) . . . . ?
C42 N3 C41 C38 177.1(4) . . . . ?
C42 C43 C44 N4 2.9(11) . . . . ?
C43 C42 C46 C45 0.2(8) . . . . ?
C44 N4 C45 C46 2.6(7) . . . . ?
C45 N4 C44 C43 -3.6(9) . . . . ?
C46 C42 C43 C44 -1.1(10) . . . . ?
C48 N5 C47 O13 -175.9(5) . . . . ?
C49 N5 C47 O13 -2.0(8) . . . . ?
C51 N6 C50 O14 2.2(8) . . . . ?
C52 N6 C50 O14 -179.0(5) . . . . ?
C54 N7 C53 O15 176.8(8) . . . . ?
C55 N7 C53 O15 -3.2(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 240 electrons were 
found in a volume of 1194Å^3 in 2 voids. 
This is consistent with the presence of 
0.75[C3H7NO], 0.75[C3H7NO] per formula unit 
which account for 240 electrons.
;
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 0.250 0.251 1.050 299 60 '3/4 DMF'
2 0.250 0.751 0.450 298 60 '3/4 DMF'
3 0.750 0.249 0.550 299 60 '3/4 DMF'
4 0.750 0.749 0.950 298 60 '3/4 DMF'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6404(11)
2 0.3596(11)

