# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_opl8p25
_database_code_depnum_ccdc_archive 'CCDC 1825084'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-05-29 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         'C24 H31 Co N3 O4, Br'
_chemical_formula_sum            'C24 H31 Br Co N3 O4'
_chemical_formula_weight         564.36

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'
Br Br -0.2901 2.4595 '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                   10.302(4)
_cell_length_b                   10.479(4)
_cell_length_c                   12.612(4)
_cell_angle_alpha                72.875(6)
_cell_angle_beta                 70.700(6)
_cell_angle_gamma                76.245(6)
_cell_volume                     1213.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4749
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.25
_exptl_absorpt_coefficient_mu    2.390
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.544146
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11797
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5423
_reflns_number_gt                4128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1082P)²+4.0004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5423
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1998
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.11418(9) 0.82530(12) 0.23215(7) 0.0862(4) Uani 1 1 d . . . . .
Co1 Co 0.28766(6) 0.25754(5) 0.75520(5) 0.01717(18) Uani 1 1 d . . . . .
O1 O 0.2813(4) 0.1794(3) 0.6285(3) 0.0244(7) Uani 1 1 d . . . . .
N1 N 0.3938(4) 0.0963(3) 0.8178(3) 0.0196(8) Uani 1 1 d . . . . .
C1 C 0.3284(5) 0.0030(4) 0.9042(4) 0.0209(9) Uani 1 1 d . . . . .
N2 N 0.4752(4) 0.3144(4) 0.6760(3) 0.0226(8) Uani 1 1 d . . . . .
H2AA H 0.4770 0.3663 0.5952 0.027 Uiso 1 1 calc R U . . .
O2 O 0.1509(4) 0.3777(3) 0.5837(3) 0.0283(8) Uani 1 1 d . . . . .
C2 C 0.4037(5) -0.1122(4) 0.9550(4) 0.0250(10) Uani 1 1 d . . . . .
H2A H 0.3580 -0.1789 1.0159 0.030 Uiso 1 1 calc R U . . .
N3 N 0.1279(4) 0.1798(4) 0.8777(3) 0.0215(8) Uani 1 1 d . . . . .
H3AA H 0.0565 0.1805 0.8396 0.026 Uiso 1 1 calc R U . . .
O3 O 0.3303(4) 0.5538(4) 0.5375(3) 0.0350(9) Uani 1 1 d . . . . .
C3 C 0.5455(6) -0.1281(5) 0.9158(4) 0.0282(11) Uani 1 1 d . . . . .
H3A H 0.5991 -0.2061 0.9509 0.034 Uiso 1 1 calc R U . . .
O4 O 0.1987(4) 0.6188(3) 0.6991(3) 0.0310(8) Uani 1 1 d . . . . .
C4 C 0.6129(6) -0.0314(5) 0.8250(4) 0.0274(10) Uani 1 1 d . . . . .
H4A H 0.7116 -0.0419 0.7974 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5304(5) 0.0803(4) 0.7765(4) 0.0229(9) Uani 1 1 d . . . . .
C6 C 0.5796(5) 0.1887(5) 0.6707(4) 0.0293(11) Uani 1 1 d . . . . .
H6A H 0.6712 0.2062 0.6675 0.035 Uiso 1 1 calc R U . . .
H6B H 0.5899 0.1590 0.6003 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5070(6) 0.4031(5) 0.7360(4) 0.0303(11) Uani 1 1 d . . . . .
H7A H 0.5973 0.3652 0.7535 0.036 Uiso 1 1 calc R U . . .
H7B H 0.5138 0.4948 0.6850 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3932(5) 0.4110(4) 0.8460(4) 0.0236(10) Uani 1 1 d . . . . .
C9 C 0.3864(6) 0.4809(5) 0.9260(5) 0.0310(11) Uani 1 1 d . . . . .
H9A H 0.4584 0.5304 0.9137 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2739(6) 0.4781(5) 1.0238(5) 0.0328(12) Uani 1 1 d . . . . .
H10A H 0.2702 0.5252 1.0788 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1661(6) 0.4080(5) 1.0433(5) 0.0304(11) Uani 1 1 d . . . . .
H11A H 0.0900 0.4065 1.1112 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1712(5) 0.3405(4) 0.9623(4) 0.0238(9) Uani 1 1 d . . . . .
C13 C 0.2844(5) 0.3429(4) 0.8646(4) 0.0211(9) Uani 1 1 d . . . . .
C14 C 0.0634(5) 0.2666(5) 0.9619(5) 0.0288(10) Uani 1 1 d . . . . .
H14A H 0.0273 0.2101 1.0401 0.035 Uiso 1 1 calc R U . . .
H14B H -0.0155 0.3321 0.9399 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1736(5) 0.0369(4) 0.9323(4) 0.0262(10) Uani 1 1 d . . . . .
H15A H 0.1377 -0.0236 0.9051 0.031 Uiso 1 1 calc R U . . .
H15B H 0.1336 0.0212 1.0172 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2102(5) 0.2577(5) 0.5672(4) 0.0257(10) Uani 1 1 d . . . . .
C17 C 0.1718(5) 0.4127(4) 0.6817(4) 0.0226(9) Uani 1 1 d . . . . .
H17A H 0.0802 0.4336 0.7386 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2414(6) 0.5350(5) 0.6294(4) 0.0268(10) Uani 1 1 d . . . . .
C19 C 0.2711(8) 0.7356(5) 0.6581(6) 0.0447(15) Uani 1 1 d . . . . .
H19A H 0.3728 0.7054 0.6422 0.054 Uiso 1 1 calc R U . . .
H19B H 0.2513 0.7931 0.5857 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2231(8) 0.8115(6) 0.7465(6) 0.0500(17) Uani 1 1 d . . . . .
H20A H 0.2736 0.8883 0.7217 0.075 Uiso 1 1 calc R U . . .
H20B H 0.2401 0.7529 0.8187 0.075 Uiso 1 1 calc R U . . .
H20C H 0.1232 0.8446 0.7591 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1912(6) 0.2276(5) 0.4642(4) 0.0311(11) Uani 1 1 d . . . . .
C22 C 0.3124(9) 0.2732(8) 0.3618(6) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.2968 0.2691 0.2904 0.095 Uiso 1 1 calc R U . . .
H22B H 0.3989 0.2137 0.3715 0.095 Uiso 1 1 calc R U . . .
H22C H 0.3197 0.3663 0.3574 0.095 Uiso 1 1 calc R U . . .
C23 C 0.0536(9) 0.3036(7) 0.4410(7) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.0370 0.2720 0.3814 0.093 Uiso 1 1 calc R U . . .
H23B H 0.0579 0.4007 0.4143 0.093 Uiso 1 1 calc R U . . .
H23C H -0.0225 0.2868 0.5123 0.093 Uiso 1 1 calc R U . . .
C24 C 0.1914(7) 0.0777(5) 0.4864(5) 0.0409(14) Uani 1 1 d . . . . .
H24A H 0.1683 0.0595 0.4235 0.061 Uiso 1 1 calc R U . . .
H24B H 0.1223 0.0480 0.5598 0.061 Uiso 1 1 calc R U . . .
H24C H 0.2840 0.0284 0.4905 0.061 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
Co1 C13 1.840(5) . ?
Co1 N1 1.893(4) . ?
Co1 C17 1.962(4) . ?
Co1 N3 1.993(4) . ?
Co1 N2 2.002(4) . ?
Co1 O1 2.023(3) . ?
O1 C16 1.233(5) . ?
N1 C5 1.317(6) . ?
N1 C1 1.341(6) . ?
C1 C2 1.377(6) . ?
C1 C15 1.492(7) . ?
N2 C6 1.492(6) . ?
N2 C7 1.506(6) . ?
N2 H2AA 1.0000 . ?
O2 C16 1.306(6) . ?
O2 C17 1.480(5) . ?
C2 C3 1.364(8) . ?
C2 H2A 0.9500 . ?
N3 C15 1.487(5) . ?
N3 C14 1.487(6) . ?
N3 H3AA 1.0000 . ?
O3 C18 1.212(6) . ?
C3 C4 1.395(7) . ?
C3 H3A 0.9500 . ?
O4 C18 1.324(6) . ?
O4 C19 1.458(6) . ?
C4 C5 1.384(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.504(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.501(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.387(7) . ?
C8 C13 1.388(6) . ?
C9 C10 1.383(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(7) . ?
C12 C14 1.499(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.505(7) . ?
C17 C18 1.489(6) . ?
C17 H17A 1.0000 . ?
C19 C20 1.446(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.512(7) . ?
C21 C22 1.520(9) . ?
C21 C23 1.526(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C13 Co1 N1 93.33(17) . . ?
C13 Co1 C17 92.65(18) . . ?
N1 Co1 C17 173.68(17) . . ?
C13 Co1 N3 83.38(19) . . ?
N1 Co1 N3 83.66(16) . . ?
C17 Co1 N3 95.00(18) . . ?
C13 Co1 N2 84.27(19) . . ?
N1 Co1 N2 82.80(16) . . ?
C17 Co1 N2 99.84(18) . . ?
N3 Co1 N2 161.08(15) . . ?
C13 Co1 O1 174.79(15) . . ?
N1 Co1 O1 91.88(14) . . ?
C17 Co1 O1 82.14(16) . . ?
N3 Co1 O1 97.33(15) . . ?
N2 Co1 O1 96.26(15) . . ?
C16 O1 Co1 112.3(3) . . ?
C5 N1 C1 121.9(4) . . ?
C5 N1 Co1 118.8(3) . . ?
C1 N1 Co1 119.3(3) . . ?
N1 C1 C2 120.3(4) . . ?
N1 C1 C15 113.1(4) . . ?
C2 C1 C15 126.5(4) . . ?
C6 N2 C7 111.9(4) . . ?
C6 N2 Co1 107.2(3) . . ?
C7 N2 Co1 112.2(3) . . ?
C6 N2 H2AA 108.5 . . ?
C7 N2 H2AA 108.5 . . ?
Co1 N2 H2AA 108.5 . . ?
C16 O2 C17 115.9(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C15 N3 C14 113.3(4) . . ?
C15 N3 Co1 110.2(3) . . ?
C14 N3 Co1 109.9(3) . . ?
C15 N3 H3AA 107.7 . . ?
C14 N3 H3AA 107.7 . . ?
Co1 N3 H3AA 107.7 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C18 O4 C19 114.3(4) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 H4A 121.3 . . ?
C3 C4 H4A 121.3 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 112.6(4) . . ?
C4 C5 C6 126.4(5) . . ?
N2 C6 C5 108.7(4) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 N2 109.2(4) . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C13 118.9(5) . . ?
C9 C8 C7 126.5(4) . . ?
C13 C8 C7 114.6(4) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 119.1(5) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 C14 128.1(5) . . ?
C13 C12 C14 112.6(4) . . ?
C12 C13 C8 121.7(4) . . ?
C12 C13 Co1 119.0(3) . . ?
C8 C13 Co1 119.3(4) . . ?
N3 C14 C12 108.9(4) . . ?
N3 C14 H14A 109.9 . . ?
C12 C14 H14A 109.9 . . ?
N3 C14 H14B 109.9 . . ?
C12 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 C1 111.8(4) . . ?
N3 C15 H15A 109.3 . . ?
C1 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C1 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
O1 C16 O2 121.8(4) . . ?
O1 C16 C21 123.7(4) . . ?
O2 C16 C21 114.4(4) . . ?
O2 C17 C18 105.2(4) . . ?
O2 C17 Co1 107.8(3) . . ?
C18 C17 Co1 112.7(3) . . ?
O2 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
Co1 C17 H17A 110.3 . . ?
O3 C18 O4 123.7(5) . . ?
O3 C18 C17 125.1(5) . . ?
O4 C18 C17 111.1(4) . . ?
C20 C19 O4 108.4(5) . . ?
C20 C19 H19A 110.0 . . ?
O4 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O4 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 C24 109.5(4) . . ?
C16 C21 C22 106.5(5) . . ?
C24 C21 C22 111.0(5) . . ?
C16 C21 C23 111.1(5) . . ?
C24 C21 C23 108.6(5) . . ?
C22 C21 C23 110.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C13 Co1 N1 C5 -92.8(4) . . . . ?
N3 Co1 N1 C5 -175.8(4) . . . . ?
N2 Co1 N1 C5 -9.0(3) . . . . ?
O1 Co1 N1 C5 87.1(3) . . . . ?
C13 Co1 N1 C1 85.8(3) . . . . ?
N3 Co1 N1 C1 2.9(3) . . . . ?
N2 Co1 N1 C1 169.6(3) . . . . ?
O1 Co1 N1 C1 -94.3(3) . . . . ?
C5 N1 C1 C2 1.8(6) . . . . ?
Co1 N1 C1 C2 -176.8(3) . . . . ?
C5 N1 C1 C15 -176.2(4) . . . . ?
Co1 N1 C1 C15 5.2(5) . . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
C15 C1 C2 C3 178.1(5) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C1 N1 C5 C4 -3.2(7) . . . . ?
Co1 N1 C5 C4 175.4(3) . . . . ?
C1 N1 C5 C6 172.8(4) . . . . ?
Co1 N1 C5 C6 -8.7(5) . . . . ?
C3 C4 C5 N1 2.3(7) . . . . ?
C3 C4 C5 C6 -173.1(5) . . . . ?
C7 N2 C6 C5 90.3(5) . . . . ?
Co1 N2 C6 C5 -33.2(4) . . . . ?
N1 C5 C6 N2 28.1(6) . . . . ?
C4 C5 C6 N2 -156.2(5) . . . . ?
C6 N2 C7 C8 -114.7(4) . . . . ?
Co1 N2 C7 C8 5.9(5) . . . . ?
N2 C7 C8 C9 178.8(4) . . . . ?
N2 C7 C8 C13 -3.0(5) . . . . ?
C13 C8 C9 C10 1.9(7) . . . . ?
C7 C8 C9 C10 -179.9(4) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C10 C11 C12 C14 -175.8(4) . . . . ?
C11 C12 C13 C8 0.2(6) . . . . ?
C14 C12 C13 C8 177.4(4) . . . . ?
C11 C12 C13 Co1 -178.1(3) . . . . ?
C14 C12 C13 Co1 -0.9(5) . . . . ?
C9 C8 C13 C12 -1.6(6) . . . . ?
C7 C8 C13 C12 -180.0(4) . . . . ?
C9 C8 C13 Co1 176.7(3) . . . . ?
C7 C8 C13 Co1 -1.7(5) . . . . ?
N1 Co1 C13 C12 -95.1(3) . . . . ?
C17 Co1 C13 C12 82.9(4) . . . . ?
N3 Co1 C13 C12 -11.9(3) . . . . ?
N2 Co1 C13 C12 -177.5(4) . . . . ?
N1 Co1 C13 C8 86.6(3) . . . . ?
C17 Co1 C13 C8 -95.4(4) . . . . ?
N3 Co1 C13 C8 169.8(4) . . . . ?
N2 Co1 C13 C8 4.2(3) . . . . ?
C15 N3 C14 C12 97.4(4) . . . . ?
Co1 N3 C14 C12 -26.4(4) . . . . ?
C11 C12 C14 N3 -164.8(4) . . . . ?
C13 C12 C14 N3 18.3(5) . . . . ?
C14 N3 C15 C1 -108.6(5) . . . . ?
Co1 N3 C15 C1 15.1(5) . . . . ?
N1 C1 C15 N3 -13.4(6) . . . . ?
C2 C1 C15 N3 168.8(4) . . . . ?
Co1 O1 C16 O2 1.7(6) . . . . ?
Co1 O1 C16 C21 178.0(4) . . . . ?
C17 O2 C16 O1 -1.3(7) . . . . ?
C17 O2 C16 C21 -177.8(4) . . . . ?
C16 O2 C17 C18 120.6(4) . . . . ?
C16 O2 C17 Co1 0.1(5) . . . . ?
C19 O4 C18 O3 -1.9(7) . . . . ?
C19 O4 C18 C17 175.0(4) . . . . ?
O2 C17 C18 O3 -38.8(6) . . . . ?
Co1 C17 C18 O3 78.4(5) . . . . ?
O2 C17 C18 O4 144.4(4) . . . . ?
Co1 C17 C18 O4 -98.4(4) . . . . ?
C18 O4 C19 C20 -175.0(5) . . . . ?
O1 C16 C21 C24 33.5(7) . . . . ?
O2 C16 C21 C24 -150.0(5) . . . . ?
O1 C16 C21 C22 -86.7(6) . . . . ?
O2 C16 C21 C22 89.8(6) . . . . ?
O1 C16 C21 C23 153.5(6) . . . . ?
O2 C16 C21 C23 -30.0(7) . . . . ?

_refine_diff_density_max         2.158
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_5a_no20g_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1825086'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;


_vrf_PLAT026_5a_no20g_a_sq       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low 29% Check 
RESPONSE: 
Although using high power (50KV, 30mA) and large
 adquisition times (50secons per frame), the crystals did not
 scatter at high angles. Intensity stadistics show that above
 a 0.9A resolution the R(int) is higher than 1.0.
 Several crystals were tried but none did better
;

_vrf_PLAT430_5a_no20g_a_sq       
;
PROBLEM: Short Inter D...A Contact  O1R..O1S     2.44 Ang.  
RESPONSE: No hydrogen bonded to those O atoms is missing
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Co N4 O6, 2(C7 H4 N O4) [+ solvent]'
_chemical_formula_sum            'C40 H34 Co N6 O14 '
_chemical_formula_weight         881.66

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      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                   11.724(19)
_cell_length_b                   14.00(2)
_cell_length_c                   15.95(3)
_cell_angle_alpha                66.86(2)
_cell_angle_beta                 76.56(3)
_cell_angle_gamma                68.44(3)
_cell_volume                     2228(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    489
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      14.29

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.22
_exptl_absorpt_coefficient_mu    0.455
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.034246
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13983
_diffrn_reflns_av_unetI/netI     0.4577
_diffrn_reflns_av_R_equivalents  0.1749
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        24.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7327
_reflns_number_gt                2115
_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.
 
 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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1646P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7327
_refine_ls_number_parameters     515
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.3224
_refine_ls_R_factor_gt           0.1186
_refine_ls_wR_factor_ref         0.3790
_refine_ls_wR_factor_gt          0.2708
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 311 95 ' '
2 0.500 0.500 0.500 98 44 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Electron density peaks attribuitable to disordered
 solvent molecules which could not be identified
 were removed using the SQUEEZE option in PLATON
;

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 0.85712(18) 0.77435(14) 0.47819(14) 0.0348(6) Uani 1 1 d . . . . .
C17 C 0.8568(14) 0.6759(10) 0.2651(10) 0.038(4) Uani 1 1 d . . . . .
C16 C 0.8460(14) 0.6993(12) 0.3458(12) 0.046(4) Uani 1 1 d . . . . .
O1 O 0.8849(8) 0.7659(7) 0.3524(6) 0.041(3) Uani 1 1 d . . . . .
O2 O 0.7921(9) 0.6410(7) 0.4187(7) 0.042(3) Uani 1 1 d . . . . .
O3 O 0.8887(9) 0.4912(7) 0.5802(6) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.7298(9) 0.5835(7) 0.6561(7) 0.043(3) Uani 1 1 d . . . . .
N1 N 0.9422(10) 0.8758(8) 0.4392(7) 0.028(3) Uani 1 1 d . . . . .
N2 N 1.0210(13) 0.6674(9) 0.5093(9) 0.061(3) Uani 1 1 d . . . . .
H2 H 1.0314 0.6015 0.4944 0.073 Uiso 1 1 calc R U . . .
N3 N 0.7070(12) 0.9055(9) 0.4654(8) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.6526 0.9046 0.4260 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8774(18) 0.6393(13) 0.1039(12) 0.064(5) Uani 1 1 d D . . . .
N4 N 0.8902(15) 0.6202(10) 0.0145(10) 0.059(3) Uani 1 1 d D . . . .
O5 O 0.9730(15) 0.6390(13) -0.0386(9) 0.113(5) Uani 1 1 d D . . . .
O6 O 0.8109(15) 0.5870(11) 0.0095(9) 0.118(6) Uani 1 1 d D . . . .
C1 C 0.8812(16) 0.9844(10) 0.4129(10) 0.046(4) Uani 1 1 d . . . . .
C2 C 0.9411(15) 1.0593(10) 0.3827(9) 0.040(4) Uani 1 1 d . . . . .
H2A H 0.8974 1.1351 0.3654 0.048 Uiso 1 1 calc R U . . .
C3 C 1.0672(17) 1.0225(11) 0.3776(11) 0.055(5) Uani 1 1 d . . . . .
H3A H 1.1101 1.0748 0.3573 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1359(15) 0.9121(11) 0.4009(10) 0.049(4) Uani 1 1 d . . . . .
H4 H 1.2234 0.8863 0.3976 0.059 Uiso 1 1 calc R U . . .
C5 C 1.0624(14) 0.8435(10) 0.4295(9) 0.033(4) Uani 1 1 d . . . . .
C6 C 1.1200(12) 0.7203(10) 0.4508(10) 0.038(4) Uani 1 1 d . . . . .
H6A H 1.1929 0.6926 0.4847 0.046 Uiso 1 1 calc R U . . .
H6B H 1.1464 0.7032 0.3933 0.046 Uiso 1 1 calc R U . . .
C7 C 1.0340(12) 0.6326(10) 0.6115(10) 0.043(3) Uani 1 1 d . . . . .
H7A H 1.0406 0.5544 0.6423 0.051 Uiso 1 1 calc R U . . .
H7B H 1.1095 0.6433 0.6190 0.051 Uiso 1 1 calc R U . . .
C8 C 0.9235(12) 0.7003(10) 0.6532(10) 0.036(4) Uani 1 1 d . . . . .
C9 C 0.8335(13) 0.7702(9) 0.5956(10) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.7261(13) 0.8334(10) 0.6287(10) 0.036(4) Uani 1 1 d . . . . .
C11 C 0.7032(13) 0.8308(11) 0.7179(10) 0.040(4) Uani 1 1 d . . . . .
H11 H 0.6278 0.8741 0.7400 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7947(14) 0.7627(11) 0.7731(10) 0.044(4) Uani 1 1 d . . . . .
H12 H 0.7836 0.7599 0.8349 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9001(14) 0.6994(10) 0.7425(10) 0.042(4) Uani 1 1 d . . . . .
H13 H 0.9607 0.6523 0.7836 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6389(12) 0.9006(11) 0.5563(10) 0.043(3) Uani 1 1 d . . . . .
H14A H 0.5729 0.8676 0.5672 0.051 Uiso 1 1 calc R U . . .
H14B H 0.6000 0.9753 0.5591 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7449(15) 1.0068(11) 0.4196(12) 0.058(5) Uani 1 1 d . . . . .
H15A H 0.7180 1.0435 0.3572 0.070 Uiso 1 1 calc R U . . .
H15B H 0.7025 1.0574 0.4545 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9380(17) 0.7102(13) 0.1924(12) 0.065(5) Uani 1 1 d . . . . .
H18 H 0.9866 0.7490 0.1969 0.078 Uiso 1 1 calc R U . . .
C19 C 0.9505(16) 0.6894(13) 0.1129(11) 0.062(5) Uani 1 1 d . . . . .
H19 H 1.0106 0.7103 0.0643 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7975(17) 0.6043(11) 0.1723(12) 0.059(5) Uani 1 1 d . . . . .
H21 H 0.7495 0.5662 0.1659 0.071 Uiso 1 1 calc R U . . .
C22 C 0.7842(14) 0.6237(11) 0.2534(11) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.7247 0.6009 0.3017 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7643(14) 0.6716(9) 0.5036(9) 0.036(4) Uani 1 1 d . . . . .
H23 H 0.6740 0.7088 0.5135 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8011(13) 0.5735(11) 0.5790(11) 0.039(4) Uani 1 1 d . . . . .
C25 C 0.7594(15) 0.4976(11) 0.7429(10) 0.050(4) Uani 1 1 d . . . . .
H25A H 0.7262 0.5277 0.7935 0.060 Uiso 1 1 calc R U . . .
H25B H 0.8500 0.4656 0.7435 0.060 Uiso 1 1 calc R U . . .
C26 C 0.704(2) 0.4114(14) 0.7558(12) 0.102(8) Uani 1 1 d . . . . .
H26A H 0.6146 0.4445 0.7518 0.153 Uiso 1 1 calc R U . . .
H26B H 0.7188 0.3549 0.8161 0.153 Uiso 1 1 calc R U . . .
H26C H 0.7411 0.3785 0.7079 0.153 Uiso 1 1 calc R U . . .
O1R O 0.4539(14) 0.7568(10) 0.5594(10) 0.100(3) Uani 1 1 d . . . . .
O2R O 0.2862(18) 0.7060(12) 0.5881(10) 0.137(5) Uani 1 1 d . . . . .
O3R O 0.273(2) 0.614(2) 1.0417(12) 0.226(13) Uani 1 1 d . . . . .
O4R O 0.4576(16) 0.6089(12) 1.0223(10) 0.106(5) Uani 1 1 d . . . . .
N1R N 0.3679(15) 0.7222(9) 0.6132(10) 0.061(3) Uani 1 1 d . . . . .
C1R C 0.3710(15) 0.6920(10) 0.7144(10) 0.042(4) Uani 1 1 d . . . . .
C2R C 0.2754(18) 0.6603(13) 0.7744(14) 0.070(5) Uani 1 1 d . . . . .
H2R H 0.2126 0.6527 0.7514 0.084 Uiso 1 1 calc R U . . .
C3R C 0.2694(19) 0.6401(17) 0.8640(15) 0.093(7) Uani 1 1 d . . . . .
H3R H 0.2011 0.6233 0.9054 0.112 Uiso 1 1 calc R U . . .
C4R C 0.369(2) 0.6450(15) 0.8930(13) 0.072(5) Uani 1 1 d . . . . .
C5R C 0.4631(18) 0.6790(13) 0.8363(13) 0.068(5) Uani 1 1 d . . . . .
H5R H 0.5262 0.6857 0.8596 0.081 Uiso 1 1 calc R U . . .
C6R C 0.4634(17) 0.7032(12) 0.7444(12) 0.062(5) Uani 1 1 d . . . . .
H6R H 0.5273 0.7275 0.7021 0.075 Uiso 1 1 calc R U . . .
C7R C 0.370(3) 0.618(2) 0.9889(17) 0.103(8) Uani 1 1 d . . . . .
O1S O 0.4395(12) 0.7960(10) 0.3983(8) 0.072(4) Uani 1 1 d . . . . .
O2S O 0.5685(12) 0.8889(9) 0.3548(8) 0.080(4) Uani 1 1 d . . . . .
C7S C 0.5085(16) 0.8439(12) 0.3430(13) 0.050(5) Uani 1 1 d . . . . .
C1S C 0.513(2) 0.8468(15) 0.2435(18) 0.096(5) Uani 1 1 d . . . . .
C2S C 0.5907(18) 0.8923(13) 0.1812(16) 0.087(7) Uani 1 1 d . . . . .
H2S H 0.6386 0.9241 0.1963 0.105 Uiso 1 1 calc R U . . .
C3S C 0.601(2) 0.8923(15) 0.0910(15) 0.098(8) Uani 1 1 d . U . . .
H3S H 0.6542 0.9278 0.0453 0.118 Uiso 1 1 calc R U . . .
C4S C 0.543(3) 0.8477(16) 0.0678(12) 0.118(10) Uani 1 1 d D U . . .
N1S N 0.5601(16) 0.8443(12) -0.0329(12) 0.096(5) Uani 1 1 d D U . . .
O3S O 0.4733(18) 0.8342(13) -0.0419(10) 0.137(5) Uani 1 1 d D U . . .
O4S O 0.6461(14) 0.8767(11) -0.0723(9) 0.100(3) Uani 1 1 d D . . . .
C5S C 0.464(3) 0.802(2) 0.1309(16) 0.142(12) Uani 1 1 d . . . . .
H5S H 0.4193 0.7682 0.1146 0.171 Uiso 1 1 calc R U . . .
C6S C 0.444(2) 0.8030(16) 0.2196(14) 0.097(7) Uani 1 1 d . . . . .
H6S H 0.3842 0.7737 0.2629 0.116 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
Co1 C9 1.809(14) . ?
Co1 N1 1.860(10) . ?
Co1 C23 1.976(13) . ?
Co1 N2 1.982(13) . ?
Co1 O1 2.000(9) . ?
Co1 N3 2.002(12) . ?
C17 C18 1.37(2) . ?
C17 C22 1.390(19) . ?
C17 C16 1.416(19) . ?
C16 O1 1.225(15) . ?
C16 O2 1.307(17) . ?
O2 C23 1.507(14) . ?
O3 C24 1.227(14) . ?
O4 C24 1.342(16) . ?
O4 C25 1.447(16) . ?
N1 C5 1.304(15) . ?
N1 C1 1.356(15) . ?
N2 C6 1.534(17) . ?
N2 C7 1.535(18) . ?
N2 H2 1.0000 . ?
N3 C14 1.473(17) . ?
N3 C15 1.498(18) . ?
N3 H3 1.0000 . ?
C20 C21 1.32(2) . ?
C20 C19 1.35(2) . ?
C20 N4 1.516(17) . ?
N4 O5 1.165(15) . ?
N4 O6 1.212(15) . ?
C1 C2 1.346(18) . ?
C1 C15 1.50(2) . ?
C2 C3 1.369(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.529(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.487(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.379(18) . ?
C8 C13 1.381(18) . ?
C9 C10 1.373(17) . ?
C10 C11 1.373(18) . ?
C10 C14 1.501(19) . ?
C11 C12 1.365(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.344(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 C19 1.373(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.387(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.424(18) . ?
C23 H23 1.0000 . ?
C25 C26 1.50(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1R N1R 1.272(17) . ?
O2R N1R 1.241(18) . ?
O3R C7R 1.26(3) . ?
O4R C7R 1.20(2) . ?
N1R C1R 1.504(18) . ?
C1R C6R 1.36(2) . ?
C1R C2R 1.38(2) . ?
C2R C3R 1.33(2) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.38(2) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.36(2) . ?
C4R C7R 1.43(3) . ?
C5R C6R 1.37(2) . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
O1S C7S 1.218(19) . ?
O2S C7S 1.187(18) . ?
C7S C1S 1.56(3) . ?
C1S C2S 1.32(3) . ?
C1S C6S 1.36(3) . ?
C2S C3S 1.42(2) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.27(3) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.33(3) . ?
C4S N1S 1.59(2) . ?
N1S O3S 1.124(16) . ?
N1S O4S 1.198(14) . ?
C5S C6S 1.38(3) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?

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
C9 Co1 N1 92.6(5) . . ?
C9 Co1 C23 94.1(5) . . ?
N1 Co1 C23 173.0(5) . . ?
C9 Co1 N2 85.4(6) . . ?
N1 Co1 N2 83.5(5) . . ?
C23 Co1 N2 99.0(6) . . ?
C9 Co1 O1 175.3(4) . . ?
N1 Co1 O1 91.1(4) . . ?
C23 Co1 O1 82.2(4) . . ?
N2 Co1 O1 92.3(4) . . ?
C9 Co1 N3 82.8(5) . . ?
N1 Co1 N3 84.2(5) . . ?
C23 Co1 N3 94.6(6) . . ?
N2 Co1 N3 162.5(5) . . ?
O1 Co1 N3 100.3(4) . . ?
C18 C17 C22 117.1(14) . . ?
C18 C17 C16 119.4(15) . . ?
C22 C17 C16 123.4(15) . . ?
O1 C16 O2 119.2(14) . . ?
O1 C16 C17 125.7(17) . . ?
O2 C16 C17 115.0(13) . . ?
C16 O1 Co1 114.8(11) . . ?
C16 O2 C23 117.2(10) . . ?
C24 O4 C25 119.5(11) . . ?
C5 N1 C1 118.9(12) . . ?
C5 N1 Co1 120.1(8) . . ?
C1 N1 Co1 120.8(10) . . ?
C6 N2 C7 110.2(11) . . ?
C6 N2 Co1 108.2(8) . . ?
C7 N2 Co1 111.1(8) . . ?
C6 N2 H2 109.1 . . ?
C7 N2 H2 109.1 . . ?
Co1 N2 H2 109.1 . . ?
C14 N3 C15 112.0(11) . . ?
C14 N3 Co1 109.5(9) . . ?
C15 N3 Co1 109.3(10) . . ?
C14 N3 H3 108.7 . . ?
C15 N3 H3 108.7 . . ?
Co1 N3 H3 108.7 . . ?
C21 C20 C19 121.1(15) . . ?
C21 C20 N4 119.6(15) . . ?
C19 C20 N4 119.2(16) . . ?
O5 N4 O6 129.7(15) . . ?
O5 N4 C20 116.6(15) . . ?
O6 N4 C20 113.7(15) . . ?
C2 C1 N1 121.8(15) . . ?
C2 C1 C15 126.5(13) . . ?
N1 C1 C15 111.7(12) . . ?
C1 C2 C3 117.8(13) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 C4 123.4(13) . . ?
C2 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C3 C4 C5 112.9(15) . . ?
C3 C4 H4 123.6 . . ?
C5 C4 H4 123.6 . . ?
N1 C5 C4 125.1(13) . . ?
N1 C5 C6 113.8(11) . . ?
C4 C5 C6 121.1(14) . . ?
C5 C6 N2 107.0(10) . . ?
C5 C6 H6A 110.3 . . ?
N2 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
N2 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C8 C7 N2 108.5(11) . . ?
C8 C7 H7A 110.0 . . ?
N2 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 C13 117.0(13) . . ?
C9 C8 C7 115.3(12) . . ?
C13 C8 C7 127.7(13) . . ?
C10 C9 C8 119.6(13) . . ?
C10 C9 Co1 121.0(11) . . ?
C8 C9 Co1 119.3(10) . . ?
C11 C10 C9 122.9(13) . . ?
C11 C10 C14 125.8(13) . . ?
C9 C10 C14 111.3(12) . . ?
C12 C11 C10 116.4(13) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C13 C12 C11 121.7(14) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 122.3(14) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
N3 C14 C10 109.4(12) . . ?
N3 C14 H14A 109.8 . . ?
C10 C14 H14A 109.8 . . ?
N3 C14 H14B 109.8 . . ?
C10 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C1 C15 N3 112.9(11) . . ?
C1 C15 H15A 109.0 . . ?
N3 C15 H15A 109.0 . . ?
C1 C15 H15B 109.0 . . ?
N3 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C18 C19 121.0(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.1(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C21 C22 119.6(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 120.9(16) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 O2 107.6(10) . . ?
C24 C23 Co1 114.2(10) . . ?
O2 C23 Co1 105.3(8) . . ?
C24 C23 H23 109.9 . . ?
O2 C23 H23 109.9 . . ?
Co1 C23 H23 109.9 . . ?
O3 C24 O4 121.3(13) . . ?
O3 C24 C23 128.3(14) . . ?
O4 C24 C23 110.3(11) . . ?
O4 C25 C26 108.7(13) . . ?
O4 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O4 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2R N1R O1R 124.3(16) . . ?
O2R N1R C1R 118.1(16) . . ?
O1R N1R C1R 117.5(15) . . ?
C6R C1R C2R 121.3(15) . . ?
C6R C1R N1R 119.5(16) . . ?
C2R C1R N1R 119.0(15) . . ?
C3R C2R C1R 121.3(16) . . ?
C3R C2R H2R 119.3 . . ?
C1R C2R H2R 119.3 . . ?
C2R C3R C4R 115.9(19) . . ?
C2R C3R H3R 122.1 . . ?
C4R C3R H3R 122.1 . . ?
C5R C4R C3R 124.7(18) . . ?
C5R C4R C7R 117(2) . . ?
C3R C4R C7R 118(2) . . ?
C4R C5R C6R 117.4(18) . . ?
C4R C5R H5R 121.3 . . ?
C6R C5R H5R 121.3 . . ?
C1R C6R C5R 119.0(18) . . ?
C1R C6R H6R 120.5 . . ?
C5R C6R H6R 120.5 . . ?
O4R C7R O3R 117(2) . . ?
O4R C7R C4R 124(2) . . ?
O3R C7R C4R 119(2) . . ?
O2S C7S O1S 129.0(17) . . ?
O2S C7S C1S 117.7(19) . . ?
O1S C7S C1S 113.3(15) . . ?
C2S C1S C6S 120(2) . . ?
C2S C1S C7S 116(2) . . ?
C6S C1S C7S 124(2) . . ?
C1S C2S C3S 118(2) . . ?
C1S C2S H2S 121.0 . . ?
C3S C2S H2S 121.0 . . ?
C4S C3S C2S 124(2) . . ?
C4S C3S H3S 118.1 . . ?
C2S C3S H3S 118.1 . . ?
C3S C4S C5S 118.1(18) . . ?
C3S C4S N1S 123(2) . . ?
C5S C4S N1S 119(2) . . ?
O3S N1S O4S 145(2) . . ?
O3S N1S C4S 106.3(19) . . ?
O4S N1S C4S 106.1(17) . . ?
C4S C5S C6S 122(2) . . ?
C4S C5S H5S 119.1 . . ?
C6S C5S H5S 119.1 . . ?
C1S C6S C5S 119(2) . . ?
C1S C6S H6S 120.7 . . ?
C5S C6S H6S 120.7 . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_5a_obz0g_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1825085'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_vrf_CHEMW03_5a_obz0g_a_sq       
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:
A considerable amount of electron density attibutable to a heavylly and partially 
 disordered Benzoate counterion molecule per assymetric unit was removed with
 the SQUEEZE option of PLATON
 (Spek, A. L. (2009) Acta Cryst. D65, 148-155. PLATON,
 A Multipurpose Crystallographic Tool, Utrecht University,
 Utrecht, THe Netherlands.)
 Those Benzoate molecules are, however, included in the reported chemical formula
 and derived values (e.g. formula weight, F(000), etc).

;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Co N3 O6, C7 O2 H5'
_chemical_formula_sum            'C33 H30 Co N3 O6'
_chemical_formula_weight         623.53

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      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                   11.416(3)
_cell_length_b                   13.616(4)
_cell_length_c                   13.991(3)
_cell_angle_alpha                73.027(5)
_cell_angle_beta                 70.324(4)
_cell_angle_gamma                69.364(5)
_cell_volume                     1879.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2046
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      22.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.15
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.252721
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13012
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8251
_reflns_number_gt                5137
_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.
 
 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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8251
_refine_ls_number_parameters     312
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 -0.010 -0.021 0.453 978 248 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A considerable amount of electron density attibutable to a heavylly and partially 
 disordered Benzoate counterion molecule per assymetric unit was removed with
 the SQUEEZE option of PLATON
 (Spek, A. L. (2009) Acta Cryst. D65, 148-155. PLATON,
 A Multipurpose Crystallographic Tool, Utrecht University,
 Utrecht, THe Netherlands.)
 Those Benzoate molecules are, however, included in the reported chemical formula
 and derived values (e.g. formula weight, F(000), etc).

;

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 1.16201(5) -0.50520(5) 0.73928(4) 0.02782(19) Uani 1 1 d . . . . .
O1 O 1.1374(3) -0.3606(3) 0.7611(2) 0.0363(7) Uani 1 1 d . . . . .
O2 O 1.2336(3) -0.4549(2) 0.8881(2) 0.0319(7) Uani 1 1 d . . . . .
O3 O 1.1133(3) -0.6098(3) 1.0118(2) 0.0367(7) Uani 1 1 d . . . . .
O4 O 1.2744(3) -0.7292(3) 0.9254(2) 0.0394(8) Uani 1 1 d . . . . .
N1 N 1.0744(4) -0.4416(3) 0.6333(3) 0.0364(9) Uani 1 1 d . . . . .
N2 N 1.3225(3) -0.5119(3) 0.6216(3) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.9854(3) -0.5142(3) 0.8286(3) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.9453(5) -0.4157(5) 0.6595(4) 0.0534(15) Uani 1 1 d . . . . .
C2 C 0.8793(5) -0.3717(6) 0.5832(4) 0.0661(19) Uani 1 1 d . . . . .
H2 H 0.7874 -0.3538 0.6007 0.079 Uiso 1 1 calc R U . . .
C3 C 0.9509(5) -0.3539(5) 0.4796(4) 0.0581(16) Uani 1 1 d . . . . .
H3 H 0.9078 -0.3257 0.4259 0.070 Uiso 1 1 calc R U . . .
C4 C 1.0823(5) -0.3770(4) 0.4560(3) 0.0425(12) Uani 1 1 d . . . . .
H4 H 1.1311 -0.3630 0.3861 0.051 Uiso 1 1 calc R U . . .
C5 C 1.1441(4) -0.4212(4) 0.5350(3) 0.0345(10) Uani 1 1 d . . . . .
C6 C 1.2845(4) -0.4428(4) 0.5266(3) 0.0408(12) Uani 1 1 d . . . . .
H6A H 1.3371 -0.4780 0.4669 0.049 Uiso 1 1 calc R U . . .
H6B H 1.3040 -0.3739 0.5130 0.049 Uiso 1 1 calc R U . . .
C7 C 1.3926(4) -0.6256(4) 0.6108(3) 0.0343(10) Uani 1 1 d . . . . .
H7A H 1.4631 -0.6540 0.6463 0.041 Uiso 1 1 calc R U . . .
H7B H 1.4317 -0.6295 0.5368 0.041 Uiso 1 1 calc R U . . .
C8 C 1.2973(4) -0.6914(4) 0.6586(3) 0.0321(10) Uani 1 1 d . . . . .
C9 C 1.1836(4) -0.6416(4) 0.7250(3) 0.0282(9) Uani 1 1 d . . . . .
C10 C 1.0867(5) -0.6903(4) 0.7786(3) 0.0412(12) Uani 1 1 d . . . . .
C11 C 1.1034(6) -0.7923(5) 0.7664(4) 0.0577(16) Uani 1 1 d . . . . .
H11 H 1.0376 -0.8273 0.8027 0.069 Uiso 1 1 calc R U . . .
C12 C 1.2169(6) -0.8434(5) 0.7007(4) 0.0585(16) Uani 1 1 d . . . . .
H12 H 1.2285 -0.9135 0.6930 0.070 Uiso 1 1 calc R U . . .
C13 C 1.3128(5) -0.7930(4) 0.6468(4) 0.0443(12) Uani 1 1 d . . . . .
H13 H 1.3894 -0.8282 0.6017 0.053 Uiso 1 1 calc R U . . .
C14 C 0.9729(5) -0.6249(5) 0.8489(4) 0.0518(15) Uani 1 1 d . . . . .
H14A H 0.8910 -0.6212 0.8361 0.062 Uiso 1 1 calc R U . . .
H14B H 0.9704 -0.6595 0.9221 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8871(5) -0.4324(6) 0.7748(4) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.8093 -0.4572 0.7925 0.084 Uiso 1 1 calc R U . . .
H15B H 0.8602 -0.3638 0.7981 0.084 Uiso 1 1 calc R U . . .
C16 C 1.1779(4) -0.3639(4) 0.8340(3) 0.0317(10) Uani 1 1 d . . . . .
C17 C 1.1664(5) -0.2662(4) 0.8651(4) 0.0383(11) Uani 1 1 d . . . . .
C18 C 1.0951(6) -0.1704(5) 0.8193(5) 0.0667(17) Uani 1 1 d . . . . .
H18 H 1.0557 -0.1694 0.7689 0.080 Uiso 1 1 calc R U . . .
C19 C 1.0800(8) -0.0765(6) 0.8453(7) 0.096(3) Uani 1 1 d . . . . .
H19 H 1.0308 -0.0106 0.8131 0.115 Uiso 1 1 calc R U . . .
C20 C 1.1370(7) -0.0785(7) 0.9188(8) 0.096(3) Uani 1 1 d . . . . .
H20 H 1.1273 -0.0134 0.9367 0.116 Uiso 1 1 calc R U . . .
C21 C 1.2079(6) -0.1739(7) 0.9666(6) 0.078(2) Uani 1 1 d . . . . .
H21 H 1.2449 -0.1742 1.0182 0.094 Uiso 1 1 calc R U . . .
C22 C 1.2252(5) -0.2698(5) 0.9394(4) 0.0494(14) Uani 1 1 d . . . . .
H22 H 1.2756 -0.3357 0.9706 0.059 Uiso 1 1 calc R U . . .
C23 C 1.2539(4) -0.5512(3) 0.8485(3) 0.0264(9) Uani 1 1 d . . . . .
H23 H 1.3486 -0.5819 0.8183 0.032 Uiso 1 1 calc R U . . .
C24 C 1.2061(4) -0.6294(4) 0.9384(3) 0.0310(10) Uani 1 1 d . . . . .
C25 C 1.2237(6) -0.8134(4) 1.0020(4) 0.0539(14) Uani 1 1 d . . . . .
H25A H 1.1349 -0.8060 1.0004 0.065 Uiso 1 1 calc R U . . .
H25B H 1.2217 -0.8108 1.0726 0.065 Uiso 1 1 calc R U . . .
C26 C 1.3185(7) -0.9190(5) 0.9705(6) 0.079(2) Uani 1 1 d . . . . .
H26A H 1.3228 -0.9183 0.8991 0.119 Uiso 1 1 calc R U . . .
H26B H 1.2881 -0.9796 1.0170 0.119 Uiso 1 1 calc R U . . .
H26C H 1.4050 -0.9262 0.9752 0.119 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
Co1 C9 1.847(4) . ?
Co1 N1 1.894(4) . ?
Co1 C23 1.971(4) . ?
Co1 O1 1.988(3) . ?
Co1 N2 2.004(3) . ?
Co1 N3 2.008(4) . ?
O1 C16 1.237(5) . ?
O2 C16 1.316(5) . ?
O2 C23 1.485(5) . ?
O3 C24 1.214(5) . ?
O4 C24 1.338(5) . ?
O4 C25 1.460(6) . ?
N1 C1 1.333(6) . ?
N1 C5 1.341(6) . ?
N2 C6 1.486(6) . ?
N2 C7 1.497(6) . ?
N3 C14 1.500(7) . ?
N3 C15 1.505(6) . ?
C1 C2 1.383(7) . ?
C1 C15 1.505(7) . ?
C2 C3 1.402(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.361(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.493(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.511(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.382(7) . ?
C8 C9 1.394(6) . ?
C9 C10 1.377(6) . ?
C10 C11 1.388(7) . ?
C10 C14 1.510(7) . ?
C11 C12 1.394(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.467(6) . ?
C17 C18 1.375(8) . ?
C17 C22 1.397(7) . ?
C18 C19 1.368(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.476(6) . ?
C23 H23 1.0000 . ?
C25 C26 1.545(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C9 Co1 N1 92.15(17) . . ?
C9 Co1 C23 95.67(17) . . ?
N1 Co1 C23 172.04(17) . . ?
C9 Co1 O1 177.57(15) . . ?
N1 Co1 O1 89.75(15) . . ?
C23 Co1 O1 82.47(15) . . ?
C9 Co1 N2 84.08(17) . . ?
N1 Co1 N2 84.18(15) . . ?
C23 Co1 N2 95.17(15) . . ?
O1 Co1 N2 97.62(14) . . ?
C9 Co1 N3 84.45(18) . . ?
N1 Co1 N3 83.34(15) . . ?
C23 Co1 N3 98.83(15) . . ?
O1 Co1 N3 94.28(15) . . ?
N2 Co1 N3 162.69(14) . . ?
C16 O1 Co1 112.7(3) . . ?
C16 O2 C23 114.5(3) . . ?
C24 O4 C25 115.0(4) . . ?
C1 N1 C5 122.3(4) . . ?
C1 N1 Co1 118.8(3) . . ?
C5 N1 Co1 118.9(3) . . ?
C6 N2 C7 113.3(3) . . ?
C6 N2 Co1 108.3(3) . . ?
C7 N2 Co1 110.3(3) . . ?
C14 N3 C15 111.9(4) . . ?
C14 N3 Co1 111.3(3) . . ?
C15 N3 Co1 107.6(3) . . ?
N1 C1 C2 119.8(4) . . ?
N1 C1 C15 113.0(4) . . ?
C2 C1 C15 127.0(5) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 119.8(4) . . ?
N1 C5 C6 112.4(4) . . ?
C4 C5 C6 127.5(4) . . ?
N2 C6 C5 112.7(4) . . ?
N2 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 108.8(3) . . ?
N2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 118.7(4) . . ?
C13 C8 C7 128.0(4) . . ?
C9 C8 C7 113.2(4) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 Co1 119.3(4) . . ?
C8 C9 Co1 118.7(3) . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 C14 114.2(4) . . ?
C11 C10 C14 127.0(4) . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N3 C14 C10 109.7(4) . . ?
N3 C14 H14A 109.7 . . ?
C10 C14 H14A 109.7 . . ?
N3 C14 H14B 109.7 . . ?
C10 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C1 C15 N3 109.6(4) . . ?
C1 C15 H15A 109.8 . . ?
N3 C15 H15A 109.8 . . ?
C1 C15 H15B 109.8 . . ?
N3 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O1 C16 O2 122.2(4) . . ?
O1 C16 C17 121.7(4) . . ?
O2 C16 C17 116.1(4) . . ?
C18 C17 C22 120.6(5) . . ?
C18 C17 C16 118.0(5) . . ?
C22 C17 C16 121.4(5) . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.3(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 118.1(6) . . ?
C21 C22 H22 120.9 . . ?
C17 C22 H22 120.9 . . ?
C24 C23 O2 106.7(3) . . ?
C24 C23 Co1 114.4(3) . . ?
O2 C23 Co1 107.4(3) . . ?
C24 C23 H23 109.4 . . ?
O2 C23 H23 109.4 . . ?
Co1 C23 H23 109.4 . . ?
O3 C24 O4 122.9(4) . . ?
O3 C24 C23 126.8(4) . . ?
O4 C24 C23 110.2(4) . . ?
O4 C25 C26 104.9(5) . . ?
O4 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O4 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_5a_come_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1825087'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_vrf_PLAT084_5a_come_a_sq        
;
PROBLEM: High wR2 Value (i.e. > 0.25)   0.38 Report
RESPONSE: The high wr2 and r1 values are due to the
 low quality of the crystal and the poor quality of
 the data acquired. No twinning was observed.
;

_vrf_PLAT412_5a_come_a_sq        
;
PROBLEM: Short Intra XH3 .. XHn    H19..H24A  1.76 Ang 
RESPONSE: H19 and H24A are located on calculated positions
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 Co N3 O5, c9 H8 O3, C9 H7 O3'
_chemical_formula_sum            'C46 H44 Co N3 O11'
_chemical_formula_weight         873.77

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      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                   11.930(9)
_cell_length_b                   14.213(11)
_cell_length_c                   17.277(13)
_cell_angle_alpha                98.862(12)
_cell_angle_beta                 101.804(13)
_cell_angle_gamma                112.978(12)
_cell_volume                     2550(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3017
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      19.71

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.25
_exptl_absorpt_coefficient_mu    0.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.371946
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36681
_diffrn_reflns_av_unetI/netI     0.1796
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11005
_reflns_number_gt                5041
_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.
 
 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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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         11005
_refine_ls_number_parameters     507
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1128
_refine_ls_wR_factor_ref         0.3833
_refine_ls_wR_factor_gt          0.3113
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 -0.246 0.000 1.000 523 198 ' '
2 0.500 0.500 0.500 117 49 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Spurious electron density peaks non attribuitable to any
 solvent molecule were removed using the SQUEEZE option in PLATON.
 (Spek, A. L. (2009).Acta Cryst. D65, 148-155.
 PLATON, A Multipurpose Crystallographic Tool,
 Utrecht University, Utrecht, The Netherlands.)

;

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 0.13714(9) 0.76341(7) 0.49154(6) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.0798(5) 0.6712(4) 0.3768(3) 0.0408(12) Uani 1 1 d . . . . .
H1S H 0.4405 0.2200 0.5036 0.10(4) Uiso 1 1 d R . . . .
O2 O 0.1865(5) 0.5905(4) 0.4366(3) 0.0451(13) Uani 1 1 d . . . . .
O3 O 0.0757(16) 0.2644(11) 0.0572(7) 0.180(6) Uani 1 1 d . . . . .
O4 O 0.1234(5) 0.5417(4) 0.5760(3) 0.0422(12) Uani 1 1 d . . . . .
O5 O 0.2923(5) 0.6918(4) 0.6512(4) 0.0478(13) Uani 1 1 d . . . . .
N1 N 0.0444(5) 0.8362(4) 0.4528(4) 0.0369(14) Uani 1 1 d . . . . .
N2 N -0.0206(5) 0.6802(4) 0.5193(4) 0.0367(14) Uani 1 1 d . . . . .
H2 H -0.0377 0.6040 0.5059 0.044 Uiso 1 1 calc R U . . .
N3 N 0.2851(6) 0.8842(5) 0.4794(4) 0.0438(16) Uani 1 1 d . . . . .
H3 H 0.3259 0.8548 0.4434 0.053 Uiso 1 1 calc R U . . .
C1 C 0.0998(7) 0.9249(5) 0.4288(5) 0.0400(17) Uani 1 1 d . . . . .
C2 C 0.0339(8) 0.9759(6) 0.3981(5) 0.048(2) Uani 1 1 d . . . . .
H2A H 0.0755 1.0386 0.3821 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0952(8) 0.9358(6) 0.3902(5) 0.0460(19) Uani 1 1 d . . . . .
H3A H -0.1431 0.9705 0.3684 0.055 Uiso 1 1 calc R U . . .
C4 C -0.1549(7) 0.8433(6) 0.4148(5) 0.0423(18) Uani 1 1 d . . . . .
H4 H -0.2432 0.8149 0.4102 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0822(6) 0.7954(5) 0.4454(5) 0.0370(16) Uani 1 1 d . . . . .
C6 C -0.1278(7) 0.6912(5) 0.4661(5) 0.0412(18) Uani 1 1 d . . . . .
H6A H -0.1932 0.6851 0.4948 0.049 Uiso 1 1 calc R U . . .
H6B H -0.1675 0.6334 0.4151 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0054(7) 0.7157(6) 0.6096(5) 0.0441(19) Uani 1 1 d . . . . .
H7A H -0.0799 0.7270 0.6166 0.053 Uiso 1 1 calc R U . . .
H7B H -0.0011 0.6601 0.6366 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1140(7) 0.8168(5) 0.6486(5) 0.0378(17) Uani 1 1 d . . . . .
C9 C 0.1938(7) 0.8450(5) 0.5982(5) 0.0377(17) Uani 1 1 d . . . . .
C10 C 0.3111(7) 0.9321(6) 0.6248(5) 0.0427(18) Uani 1 1 d . . . . .
C11 C 0.3536(8) 0.9956(6) 0.7048(5) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.4336 1.0561 0.7241 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2743(8) 0.9674(7) 0.7564(5) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.3019 1.0089 0.8112 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1575(8) 0.8802(7) 0.7277(5) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.1055 0.8633 0.7632 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3821(7) 0.9447(6) 0.5616(6) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.4458 0.9163 0.5722 0.058 Uiso 1 1 calc R U . . .
H14B H 0.4268 1.0205 0.5632 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2408(8) 0.9556(7) 0.4395(6) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.2563 0.9525 0.3852 0.067 Uiso 1 1 calc R U . . .
H15B H 0.2914 1.0294 0.4735 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1175(7) 0.6025(6) 0.3719(5) 0.0422(18) Uani 1 1 d . . . . .
C17 C 0.0893(8) 0.5271(6) 0.2920(6) 0.049(2) Uani 1 1 d . . . . .
C18 C 0.0027(10) 0.5255(8) 0.2254(6) 0.067(3) Uani 1 1 d . . . . .
H18 H -0.0394 0.5696 0.2313 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0234(12) 0.4600(9) 0.1494(7) 0.083(3) Uani 1 1 d . . . . .
H19 H -0.0838 0.4583 0.1032 0.100 Uiso 1 1 calc R U . . .
C20 C 0.0387(14) 0.3979(9) 0.1418(7) 0.089(4) Uani 1 1 d D . . . .
C21 C 0.1252(12) 0.3974(8) 0.2079(7) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.1662 0.3526 0.2012 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1527(10) 0.4638(7) 0.2856(6) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.2126 0.4652 0.3319 0.076 Uiso 1 1 calc R U . . .
C23 C 0.020(2) 0.3276(14) 0.0581(8) 0.147(7) Uani 1 1 d D . . . .
C24 C -0.0622(16) 0.3375(13) -0.0108(8) 0.132(6) Uani 1 1 d D . . . .
H24A H -0.0829 0.3960 0.0071 0.198 Uiso 1 1 calc R U . . .
H24B H -0.1408 0.2716 -0.0332 0.198 Uiso 1 1 calc R U . . .
H24C H -0.0190 0.3517 -0.0531 0.198 Uiso 1 1 calc R U . . .
C25 C 0.2301(7) 0.6768(5) 0.5136(5) 0.0414(18) Uani 1 1 d . . . . .
H25 H 0.3235 0.7221 0.5260 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2072(7) 0.6270(5) 0.5804(5) 0.0375(17) Uani 1 1 d . . . . .
C27 C 0.2692(9) 0.6625(7) 0.7258(5) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.1764 0.6242 0.7169 0.072 Uiso 1 1 calc R U . . .
H27B H 0.3023 0.7275 0.7707 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3317(12) 0.5940(9) 0.7505(7) 0.093(4) Uani 1 1 d . . . . .
H28A H 0.3004 0.5302 0.7058 0.140 Uiso 1 1 calc R U . . .
H28B H 0.3115 0.5738 0.7995 0.140 Uiso 1 1 calc R U . . .
H28C H 0.4241 0.6332 0.7625 0.140 Uiso 1 1 calc R U . . .
O1R O 0.4568(7) 0.2609(5) 0.5785(5) 0.0733(19) Uani 1 1 d . . . . .
O2R O 0.6090(6) 0.2117(5) 0.6203(4) 0.0679(18) Uani 1 1 d . . . . .
C1R C 0.5458(8) 0.2601(7) 0.6328(7) 0.057(2) Uani 1 1 d . . . . .
C2R C 0.5684(9) 0.3229(8) 0.7151(7) 0.066(3) Uani 1 1 d . . . . .
C3R C 0.5094(12) 0.3910(10) 0.7279(8) 0.099(4) Uani 1 1 d . . . . .
H3R H 0.4481 0.3914 0.6833 0.119 Uiso 1 1 calc R U . . .
C4R C 0.5391(14) 0.4551(12) 0.8022(10) 0.120(5) Uani 1 1 d . . . . .
H4R H 0.4963 0.4983 0.8102 0.144 Uiso 1 1 calc R U . . .
C5R C 0.6313(14) 0.4586(11) 0.8669(9) 0.104(4) Uani 1 1 d . . . . .
C6R C 0.6878(13) 0.3889(11) 0.8589(9) 0.099(4) Uani 1 1 d . . . . .
H6R H 0.7443 0.3859 0.9050 0.119 Uiso 1 1 calc R U . . .
C7R C 0.6582(12) 0.3242(9) 0.7812(8) 0.085(3) Uani 1 1 d . . . . .
H7R H 0.7001 0.2804 0.7733 0.102 Uiso 1 1 calc R U . . .
C8R C 0.668(2) 0.5355(14) 0.9504(11) 0.149(7) Uani 1 1 d D . . . .
C9R C 0.615(2) 0.6057(17) 0.9626(12) 0.192(10) Uani 1 1 d D . . . .
H9RA H 0.6506 0.6635 0.9373 0.288 Uiso 1 1 calc R U . . .
H9RB H 0.6332 0.6348 1.0214 0.288 Uiso 1 1 calc R U . . .
H9RC H 0.5223 0.5683 0.9375 0.288 Uiso 1 1 calc R U . . .
O3R O 0.7420(15) 0.5272(14) 1.0096(9) 0.206(7) Uani 1 1 d D . . . .
O1S O 0.4341(5) 0.1960(4) 0.4311(4) 0.0566(16) Uani 1 1 d . . . . .
O2S O 0.2579(7) 0.2191(7) 0.4058(6) 0.107(3) Uani 1 1 d . . . . .
C1S C 0.3354(9) 0.1942(6) 0.3819(7) 0.066(3) Uani 1 1 d . . . . .
C2S C 0.320(2) 0.1619(17) 0.2968(15) 0.163(2) Uani 1 1 d . . . . .
C3S C 0.413(2) 0.1385(16) 0.2674(14) 0.163(2) Uani 1 1 d . . . . .
H3S H 0.4827 0.1372 0.3046 0.196 Uiso 1 1 calc R U . . .
C4S C 0.399(2) 0.1183(16) 0.1861(13) 0.163(2) Uani 1 1 d . . . . .
H4SA H 0.4678 0.1165 0.1669 0.196 Uiso 1 1 calc R U . . .
C5S C 0.279(2) 0.0990(17) 0.1266(13) 0.163(2) Uani 1 1 d D . . . .
C6S C 0.201(2) 0.1111(16) 0.1559(14) 0.163(2) Uani 1 1 d . . . . .
H6S H 0.1222 0.0951 0.1180 0.196 Uiso 1 1 calc R U . . .
C7S C 0.211(2) 0.1450(16) 0.2374(13) 0.163(2) Uani 1 1 d . . . . .
H7S H 0.1444 0.1567 0.2527 0.196 Uiso 1 1 calc R U . . .
C8S C 0.2475(18) 0.0530(16) 0.0370(11) 0.163(2) Uani 1 1 d D U . . .
C9S C 0.3591(16) 0.1053(15) 0.0175(12) 0.163(2) Uani 1 1 d D U . . .
H9SA H 0.3383 0.1135 -0.0382 0.196 Uiso 1 1 calc R U . . .
H9SB H 0.4086 0.0641 0.0208 0.196 Uiso 1 1 calc R U . . .
H9SC H 0.4092 0.1752 0.0562 0.196 Uiso 1 1 calc R U . . .
O3S O 0.1432(13) 0.0096(11) -0.0192(8) 0.163(2) Uani 1 1 d D 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
Co1 C9 1.849(8) . ?
Co1 N1 1.883(6) . ?
Co1 C25 1.982(7) . ?
Co1 N2 1.995(5) . ?
Co1 N3 2.001(6) . ?
Co1 O1 2.015(5) . ?
O1 C16 1.224(8) . ?
O2 C16 1.321(9) . ?
O2 C25 1.504(9) . ?
O3 C23 1.307(17) . ?
O4 C26 1.211(8) . ?
O5 C26 1.338(9) . ?
O5 C27 1.460(10) . ?
N1 C1 1.349(8) . ?
N1 C5 1.359(8) . ?
N2 C6 1.492(9) . ?
N2 C7 1.512(10) . ?
N2 H2 1.0000 . ?
N3 C15 1.506(10) . ?
N3 C14 1.507(11) . ?
N3 H3 1.0000 . ?
C1 C2 1.349(10) . ?
C1 C15 1.527(11) . ?
C2 C3 1.386(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.493(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.384(11) . ?
C8 C9 1.405(10) . ?
C9 C10 1.382(10) . ?
C10 C11 1.397(11) . ?
C10 C14 1.504(10) . ?
C11 C12 1.418(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.497(11) . ?
C17 C18 1.372(13) . ?
C17 C22 1.389(12) . ?
C18 C19 1.384(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(16) . ?
C20 C23 1.546(14) . ?
C21 C22 1.409(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.445(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.462(10) . ?
C25 H25 1.0000 . ?
C27 C28 1.501(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1R C1R 1.269(11) . ?
O1R H1S 1.2749 . ?
O2R C1R 1.231(10) . ?
C1R C2R 1.468(13) . ?
C2R C7R 1.388(15) . ?
C2R C3R 1.418(13) . ?
C3R C4R 1.344(17) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.379(18) . ?
C4R H4R 0.9500 . ?
C5R C6R 1.404(17) . ?
C5R C8R 1.531(19) . ?
C6R C7R 1.395(17) . ?
C6R H6R 0.9500 . ?
C7R H7R 0.9500 . ?
C8R O3R 1.258(15) . ?
C8R C9R 1.394(14) . ?
C9R H9RA 0.9800 . ?
C9R H9RB 0.9800 . ?
C9R H9RC 0.9800 . ?
O1S C1S 1.292(11) . ?
O1S H1S 1.2261 . ?
O2S C1S 1.233(11) . ?
C1S C2S 1.42(2) . ?
C2S C7S 1.39(3) . ?
C2S C3S 1.44(3) . ?
C3S C4S 1.35(2) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.48(3) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.19(2) . ?
C5S C8S 1.492(16) . ?
C6S C7S 1.38(2) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C8S O3S 1.262(15) . ?
C8S C9S 1.388(13) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 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
C9 Co1 N1 93.6(3) . . ?
C9 Co1 C25 95.4(3) . . ?
N1 Co1 C25 170.9(3) . . ?
C9 Co1 N2 85.4(3) . . ?
N1 Co1 N2 83.3(2) . . ?
C25 Co1 N2 99.4(3) . . ?
C9 Co1 N3 82.9(3) . . ?
N1 Co1 N3 84.0(2) . . ?
C25 Co1 N3 95.2(3) . . ?
N2 Co1 N3 162.0(2) . . ?
C9 Co1 O1 177.6(2) . . ?
N1 Co1 O1 88.8(2) . . ?
C25 Co1 O1 82.2(3) . . ?
N2 Co1 O1 95.0(2) . . ?
N3 Co1 O1 97.3(2) . . ?
C16 O1 Co1 113.0(5) . . ?
C16 O2 C25 114.6(5) . . ?
C26 O5 C27 116.6(6) . . ?
C1 N1 C5 119.6(6) . . ?
C1 N1 Co1 121.3(5) . . ?
C5 N1 Co1 119.0(4) . . ?
C6 N2 C7 112.7(5) . . ?
C6 N2 Co1 107.6(4) . . ?
C7 N2 Co1 111.2(4) . . ?
C6 N2 H2 108.4 . . ?
C7 N2 H2 108.4 . . ?
Co1 N2 H2 108.4 . . ?
C15 N3 C14 110.9(6) . . ?
C15 N3 Co1 110.4(5) . . ?
C14 N3 Co1 110.2(4) . . ?
C15 N3 H3 108.4 . . ?
C14 N3 H3 108.4 . . ?
Co1 N3 H3 108.4 . . ?
C2 C1 N1 122.2(7) . . ?
C2 C1 C15 126.3(6) . . ?
N1 C1 C15 111.5(6) . . ?
C1 C2 C3 119.1(7) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 121.2(6) . . ?
N1 C5 C6 111.3(6) . . ?
C4 C5 C6 127.2(6) . . ?
N2 C6 C5 111.0(6) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 N2 110.0(6) . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 117.2(7) . . ?
C13 C8 C7 128.6(7) . . ?
C9 C8 C7 114.1(7) . . ?
C10 C9 C8 122.6(7) . . ?
C10 C9 Co1 119.1(6) . . ?
C8 C9 Co1 118.2(6) . . ?
C9 C10 C11 119.6(7) . . ?
C9 C10 C14 113.4(7) . . ?
C11 C10 C14 127.0(7) . . ?
C10 C11 C12 118.3(8) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 120.6(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 121.7(7) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C10 C14 N3 107.1(6) . . ?
C10 C14 H14A 110.3 . . ?
N3 C14 H14A 110.3 . . ?
C10 C14 H14B 110.3 . . ?
N3 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
N3 C15 C1 112.4(6) . . ?
N3 C15 H15A 109.1 . . ?
C1 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
O1 C16 O2 122.3(7) . . ?
O1 C16 C17 122.0(7) . . ?
O2 C16 C17 115.7(6) . . ?
C18 C17 C22 121.4(9) . . ?
C18 C17 C16 117.9(8) . . ?
C22 C17 C16 120.6(8) . . ?
C17 C18 C19 120.2(10) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.1(11) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.7(10) . . ?
C19 C20 C23 122.0(12) . . ?
C21 C20 C23 116.2(11) . . ?
C20 C21 C22 119.7(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 117.8(10) . . ?
C17 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
O3 C23 C24 127.4(13) . . ?
O3 C23 C20 117.9(13) . . ?
C24 C23 C20 114.6(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 O2 107.9(5) . . ?
C26 C25 Co1 114.6(5) . . ?
O2 C25 Co1 106.9(5) . . ?
C26 C25 H25 109.1 . . ?
O2 C25 H25 109.1 . . ?
Co1 C25 H25 109.1 . . ?
O4 C26 O5 122.9(7) . . ?
O4 C26 C25 127.4(7) . . ?
O5 C26 C25 109.7(6) . . ?
O5 C27 C28 111.8(8) . . ?
O5 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
O5 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1R O1R H1S 118.6 . . ?
O2R C1R O1R 124.9(10) . . ?
O2R C1R C2R 121.1(10) . . ?
O1R C1R C2R 113.9(8) . . ?
C7R C2R C3R 118.4(11) . . ?
C7R C2R C1R 120.0(9) . . ?
C3R C2R C1R 121.3(10) . . ?
C4R C3R C2R 121.0(12) . . ?
C4R C3R H3R 119.5 . . ?
C2R C3R H3R 119.5 . . ?
C3R C4R C5R 120.3(12) . . ?
C3R C4R H4R 119.9 . . ?
C5R C4R H4R 119.9 . . ?
C4R C5R C6R 121.1(13) . . ?
C4R C5R C8R 119.8(12) . . ?
C6R C5R C8R 119.0(13) . . ?
C7R C6R C5R 117.8(13) . . ?
C7R C6R H6R 121.1 . . ?
C5R C6R H6R 121.1 . . ?
C2R C7R C6R 121.1(11) . . ?
C2R C7R H7R 119.5 . . ?
C6R C7R H7R 119.5 . . ?
O3R C8R C9R 120.7(16) . . ?
O3R C8R C5R 117.3(13) . . ?
C9R C8R C5R 121.8(15) . . ?
C8R C9R H9RA 109.5 . . ?
C8R C9R H9RB 109.5 . . ?
H9RA C9R H9RB 109.5 . . ?
C8R C9R H9RC 109.5 . . ?
H9RA C9R H9RC 109.5 . . ?
H9RB C9R H9RC 109.5 . . ?
C1S O1S H1S 113.9 . . ?
O2S C1S O1S 123.1(11) . . ?
O2S C1S C2S 120.6(14) . . ?
O1S C1S C2S 116.3(12) . . ?
C7S C2S C1S 122(2) . . ?
C7S C2S C3S 116(2) . . ?
C1S C2S C3S 122(2) . . ?
C4S C3S C2S 119(2) . . ?
C4S C3S H3S 120.5 . . ?
C2S C3S H3S 120.5 . . ?
C3S C4S C5S 121(2) . . ?
C3S C4S H4SA 119.7 . . ?
C5S C4S H4SA 119.7 . . ?
C6S C5S C4S 116(2) . . ?
C6S C5S C8S 121(2) . . ?
C4S C5S C8S 123(2) . . ?
C5S C6S C7S 129(2) . . ?
C5S C6S H6S 115.6 . . ?
C7S C6S H6S 115.6 . . ?
C6S C7S C2S 119(2) . . ?
C6S C7S H7S 120.6 . . ?
C2S C7S H7S 120.6 . . ?
O3S C8S C9S 119.0(16) . . ?
O3S C8S C5S 131.6(19) . . ?
C9S C8S C5S 104.7(17) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?

_refine_diff_density_max         2.169
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.135



