# 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_huda1_0m
_database_code_depnum_ccdc_archive 'CCDC 1819935'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_huda1_0m            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is due to the disorder of the solvent molecule
which could be omitted.
;
_vrf_PLAT242_huda1_0m            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check 
RESPONSE: This is due to the disorder of the solvent molecule
which could be omitted.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 Co N2 O7'
_chemical_formula_sum            'C17 H19 Co N2 O7'
_chemical_formula_weight         422.27

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   16.518(2)
_cell_length_b                   15.555(2)
_cell_length_c                   16.111(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.402(3)
_cell_angle_gamma                90
_cell_volume                     4009.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2345
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      23.26

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.895
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.916
_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      100(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12488
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_full        25.243
_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             3726
_reflns_number_gt                2807
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+15.7606P] 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         3726
_refine_ls_number_parameters     306
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.004

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 0.26179(4) -0.12154(3) 0.04530(3) 0.0391(2) Uani 1 1 d . . . . .
C1 C 0.2715(3) 0.1046(2) 0.1654(2) 0.0366(9) Uani 1 1 d . . . . .
C2 C 0.2769(3) 0.1784(2) 0.1190(2) 0.0383(9) Uani 1 1 d . . . . .
H2 H 0.2792 0.1744 0.0608 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2788(3) 0.2581(2) 0.1580(2) 0.0366(9) Uani 1 1 d . . . . .
C4 C 0.2751(3) 0.2643(2) 0.2428(2) 0.0374(9) Uani 1 1 d . . . . .
H4 H 0.2764 0.3190 0.2695 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2695(3) 0.1894(2) 0.2885(2) 0.0346(9) Uani 1 1 d . . . . .
C6 C 0.2685(3) 0.1102(2) 0.2502(2) 0.0358(9) Uani 1 1 d . . . . .
H6 H 0.2656 0.0594 0.2820 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2675(3) 0.0180(2) 0.1226(3) 0.0402(9) Uani 1 1 d . . . . .
C8 C 0.2986(3) 0.4105(2) 0.1453(3) 0.0447(10) Uani 1 1 d . . . . .
H8A H 0.2623 0.4200 0.1849 0.054 Uiso 1 1 calc R U . A 1
H8B H 0.2861 0.4557 0.1007 0.054 Uiso 1 1 calc R U . A 1
C9 C 0.3858(4) 0.4166(3) 0.1925(3) 0.0524(12) Uani 1 1 d . . . . .
C10 C 0.4586(4) 0.4178(3) 0.2292(3) 0.0594(13) Uani 1 1 d . . . . .
C11 C 0.2611(3) 0.1959(2) 0.3793(2) 0.0406(10) Uani 1 1 d . . . . .
C12 C -0.0477(14) -0.114(2) -0.0033(16) 0.168(11) Uani 0.491(15) 1 d D U P B 1
H12A H -0.0376 -0.0565 0.0213 0.251 Uiso 0.491(15) 1 calc R U P B 1
H12B H -0.0302 -0.1572 0.0421 0.251 Uiso 0.491(15) 1 calc R U P B 1
H12C H -0.1075 -0.1213 -0.0302 0.251 Uiso 0.491(15) 1 calc R U P B 1
C13 C -0.0484(13) -0.1343(19) -0.1526(12) 0.161(10) Uani 0.491(15) 1 d D U P B
1
H13A H -0.0261 -0.0951 -0.1891 0.241 Uiso 0.491(15) 1 calc R U P B 1
H13B H -0.1071 -0.1201 -0.1566 0.241 Uiso 0.491(15) 1 calc R U P B 1
H13C H -0.0445 -0.1936 -0.1717 0.241 Uiso 0.491(15) 1 calc R U P B 1
N1 N -0.0013(8) -0.1257(11) -0.0660(11) 0.099(5) Uani 0.491(15) 1 d D U P B 1
C14 C 0.0844(7) -0.1270(9) -0.0487(8) 0.074(4) Uani 0.491(15) 1 d D U P B 1
H14 H 0.1083 -0.1247 -0.0966 0.089 Uiso 0.491(15) 1 calc R U P B 1
O6 O 0.1356(7) -0.1309(8) 0.0254(7) 0.076(3) Uani 0.491(15) 1 d D U P B 1
C12' C -0.0567(15) -0.178(2) 0.0098(17) 0.194(14) Uani 0.509(15) 1 d D U P B 2
H12D H -0.0983 -0.1379 0.0213 0.292 Uiso 0.509(15) 1 calc R U P B 2
H12E H -0.0259 -0.2045 0.0637 0.292 Uiso 0.509(15) 1 calc R U P B 2
H12F H -0.0850 -0.2231 -0.0295 0.292 Uiso 0.509(15) 1 calc R U P B 2
C13' C -0.0397(13) -0.0808(15) -0.1057(16) 0.141(8) Uani 0.509(15) 1 d D U P B
2
H13D H -0.0894 -0.1102 -0.1398 0.212 Uiso 0.509(15) 1 calc R U P B 2
H13E H 0.0010 -0.0734 -0.1402 0.212 Uiso 0.509(15) 1 calc R U P B 2
H13F H -0.0556 -0.0244 -0.0879 0.212 Uiso 0.509(15) 1 calc R U P B 2
N1' N -0.0011(11) -0.1339(14) -0.0273(14) 0.112(6) Uani 0.509(15) 1 d . U P B 2
C14' C 0.0798(11) -0.1293(11) 0.0095(12) 0.103(6) Uani 0.509(15) 1 d D U P B 2
H14' H 0.0973 -0.1590 0.0624 0.124 Uiso 0.509(15) 1 calc R U P B 2
O6' O 0.1293(7) -0.0966(7) -0.0117(8) 0.074(3) Uani 0.509(15) 1 d . U P B 2
N2 N 0.5296(10) -0.0998(11) 0.0841(16) 0.267(8) Uani 1 1 d D U . C 1
C15 C 0.4451(10) -0.1191(8) 0.0459(11) 0.235(8) Uani 1 1 d D U . C 1
H15 H 0.4270 -0.1245 -0.0147 0.282 Uiso 1 1 calc R U . C 1
C16 C 0.5545(18) -0.1089(17) 0.1738(16) 0.385(17) Uani 1 1 d D U . C 1
H16A H 0.6156 -0.1115 0.1923 0.578 Uiso 1 1 calc R U . C 1
H16B H 0.5308 -0.1620 0.1905 0.578 Uiso 1 1 calc R U . C 1
H16C H 0.5344 -0.0596 0.2008 0.578 Uiso 1 1 calc R U . C 1
C17 C 0.581(2) -0.1001(19) 0.0250(19) 0.52(3) Uani 1 1 d D U . C 1
H17A H 0.5951 -0.0409 0.0138 0.779 Uiso 1 1 calc R U . C 1
H17B H 0.5500 -0.1269 -0.0287 0.779 Uiso 1 1 calc R U . C 1
H17C H 0.6318 -0.1328 0.0491 0.779 Uiso 1 1 calc R U . C 1
O1 O 0.2704(3) 0.01402(19) 0.04617(18) 0.0621(10) Uani 1 1 d . . . D 1
O2 O 0.2621(3) -0.04825(18) 0.1634(2) 0.0616(10) Uani 1 1 d . . . E 1
O3 O 0.2811(2) 0.32749(17) 0.10567(17) 0.0472(8) Uani 1 1 d . . . F 1
O7 O 0.3947(3) -0.1290(4) 0.0896(4) 0.114(2) Uani 1 1 d D . . C 1
O5 O 0.2680(2) 0.13013(18) 0.42280(19) 0.0546(9) Uani 1 1 d . . . G 1
O4 O 0.227(3) 0.2635(6) 0.3978(11) 0.056(7) Uani 0.57(6) 1 d . . P G 1
O4' O 0.278(3) 0.2696(7) 0.4151(12) 0.051(7) Uani 0.43(6) 1 d . . P G 2


_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 O4' 1.982(15) 4_545 ?
Co1 O4 1.997(13) 4_545 ?
Co1 O5 2.006(3) 6 ?
Co1 O6 2.034(11) . ?
Co1 O1 2.113(3) . ?
Co1 O7 2.137(5) . ?
Co1 O6' 2.188(12) . ?
Co1 O2 2.217(3) . ?
Co1 C7 2.493(4) . ?
C1 C6 1.382(5) . ?
C1 C2 1.385(5) . ?
C1 C7 1.506(5) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
C3 O3 1.375(4) . ?
C3 C4 1.387(5) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(5) . ?
C5 C11 1.507(5) . ?
C6 H6 0.9500 . ?
C7 O2 1.238(5) . ?
C7 O1 1.246(5) . ?
C8 O3 1.437(5) . ?
C8 C9 1.455(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.201(7) . ?
C10 C10 1.364(12) 2_655 ?
C11 O5 1.230(5) . ?
C11 O4 1.267(16) . ?
C11 O4' 1.28(2) . ?
C12 N1 1.423(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.425(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1 C14 1.374(9) . ?
C14 O6 1.281(10) . ?
C14 H14 0.9500 . ?
C12' N1' 1.39(3) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' N1' 1.51(3) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
N1' C14' 1.32(2) . ?
C14' O6' 1.09(2) . ?
C14' H14' 0.9500 . ?
N2 C16 1.407(10) . ?
N2 C15 1.410(9) . ?
N2 C17 1.420(10) . ?
C15 O7 1.227(9) . ?
C15 H15 0.9500 . ?
C16 H16A 1.0014 . ?
C16 H16B 1.0011 . ?
C16 H16C 1.0007 . ?
C17 H17A 0.9803 . ?
C17 H17B 0.9803 . ?
C17 H17C 0.9803 . ?
O5 Co1 2.006(3) 6_556 ?
O4 Co1 1.997(13) 4 ?
O4' Co1 1.982(15) 4 ?

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
O4 Co1 O5 111.7(2) 4_545 6 ?
O4 Co1 O6 89.2(13) 4_545 . ?
O5 Co1 O6 98.1(3) 6 . ?
O4 Co1 O1 153.1(5) 4_545 . ?
O5 Co1 O1 93.05(11) 6 . ?
O6 Co1 O1 97.9(4) . . ?
O4 Co1 O7 79.9(13) 4_545 . ?
O5 Co1 O7 91.5(2) 6 . ?
O6 Co1 O7 167.6(4) . . ?
O1 Co1 O7 89.4(2) . . ?
O4' Co1 O6' 84.6(15) 4_545 . ?
O4 Co1 O2 95.0(2) 4_545 . ?
O5 Co1 O2 152.74(11) 6 . ?
O6 Co1 O2 87.4(3) . . ?
O1 Co1 O2 59.71(11) . . ?
O7 Co1 O2 87.62(18) . . ?
O4' Co1 C7 123.9(4) 4_545 . ?
O4 Co1 C7 124.3(3) 4_545 . ?
O5 Co1 C7 123.00(12) 6 . ?
O6 Co1 C7 92.9(3) . . ?
O1 Co1 C7 29.96(12) . . ?
O7 Co1 C7 88.40(18) . . ?
O6' Co1 C7 88.0(3) . . ?
O2 Co1 C7 29.75(12) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 C7 120.1(3) . . ?
C2 C1 C7 119.7(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
O3 C3 C2 115.2(3) . . ?
O3 C3 C4 124.3(3) . . ?
C2 C3 C4 120.5(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C11 120.1(3) . . ?
C4 C5 C11 119.4(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 120.6(4) . . ?
O2 C7 C1 120.1(3) . . ?
O1 C7 C1 119.3(3) . . ?
O2 C7 Co1 62.7(2) . . ?
O1 C7 Co1 57.9(2) . . ?
C1 C7 Co1 177.2(3) . . ?
O3 C8 C9 110.8(4) . . ?
O3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 176.5(5) . . ?
C9 C10 C10 179.1(4) . 2_655 ?
O5 C11 O4 122.6(6) . . ?
O5 C11 C5 118.7(3) . . ?
O4 C11 C5 116.1(6) . . ?
O4' C11 C5 115.7(7) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N1 C12 124.6(14) . . ?
C14 N1 C13 118.8(13) . . ?
C12 N1 C13 116.6(15) . . ?
O6 C14 N1 126.7(12) . . ?
O6 C14 H14 116.6 . . ?
N1 C14 H14 116.6 . . ?
C14 O6 Co1 123.8(9) . . ?
N1' C12' H12D 109.3 . . ?
N1' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
N1' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
N1' C13' H13D 109.5 . . ?
N1' C13' H13E 109.4 . . ?
H13D C13' H13E 109.5 . . ?
N1' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C14' N1' C12' 122(2) . . ?
C14' N1' C13' 120.9(19) . . ?
C12' N1' C13' 116.3(18) . . ?
O6' C14' N1' 130(2) . . ?
O6' C14' H14' 115.1 . . ?
N1' C14' H14' 115.1 . . ?
C14' O6' Co1 122.5(14) . . ?
C16 N2 C15 116(2) . . ?
C16 N2 C17 128.2(18) . . ?
C15 N2 C17 113(2) . . ?
O7 C15 N2 120.9(17) . . ?
O7 C15 H15 119.6 . . ?
N2 C15 H15 119.5 . . ?
N2 C16 H16A 111.9 . . ?
N2 C16 H16B 111.8 . . ?
H16A C16 H16B 107.1 . . ?
N2 C16 H16C 111.6 . . ?
H16A C16 H16C 107.0 . . ?
H16B C16 H16C 107.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.4 . . ?
H17A C17 H17B 109.4 . . ?
N2 C17 H17C 109.6 . . ?
H17A C17 H17C 109.4 . . ?
H17B C17 H17C 109.4 . . ?
C7 O1 Co1 92.1(2) . . ?
C7 O2 Co1 87.6(2) . . ?
C3 O3 C8 117.8(3) . . ?
C15 O7 Co1 126.1(10) . . ?
C11 O5 Co1 126.6(3) . 6_556 ?
C11 O4 Co1 149(3) . 4 ?
C11 O4' Co1 149(4) . 4 ?

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
C6 C1 C2 C3 -0.3(7) . . . . ?
C7 C1 C2 C3 178.7(4) . . . . ?
C1 C2 C3 O3 -177.7(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
O3 C3 C4 C5 177.3(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C3 C4 C5 C11 -177.0(4) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C11 C5 C6 C1 176.4(4) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C7 C1 C6 C5 -178.0(4) . . . . ?
C6 C1 C7 O2 -0.5(7) . . . . ?
C2 C1 C7 O2 -179.5(4) . . . . ?
C6 C1 C7 O1 -179.9(4) . . . . ?
C2 C1 C7 O1 1.1(7) . . . . ?
C6 C5 C11 O5 12.4(7) . . . . ?
C4 C5 C11 O5 -170.0(4) . . . . ?
C6 C5 C11 O4 -150(2) . . . . ?
C4 C5 C11 O4 28(2) . . . . ?
C6 C5 C11 O4' 167(2) . . . . ?
C4 C5 C11 O4' -15(3) . . . . ?
C12 N1 C14 O6 11(2) . . . . ?
C13 N1 C14 O6 -170.6(18) . . . . ?
N1 C14 O6 Co1 -174.2(12) . . . . ?
C12' N1' C14' O6' -179(2) . . . . ?
C13' N1' C14' O6' -8(3) . . . . ?
N1' C14' O6' Co1 -166.0(14) . . . . ?
C16 N2 C15 O7 12(2) . . . . ?
C17 N2 C15 O7 173.3(14) . . . . ?
O2 C7 O1 Co1 0.4(5) . . . . ?
C1 C7 O1 Co1 179.8(4) . . . . ?
O1 C7 O2 Co1 -0.4(5) . . . . ?
C1 C7 O2 Co1 -179.8(4) . . . . ?
C2 C3 O3 C8 -168.7(4) . . . . ?
C4 C3 O3 C8 13.9(6) . . . . ?
C9 C8 O3 C3 71.6(5) . . . . ?
N2 C15 O7 Co1 160.8(11) . . . . ?
O4 C11 O5 Co1 -20(2) . . . 6_556 ?
C5 C11 O5 Co1 178.7(3) . . . 6_556 ?
O5 C11 O4 Co1 95.1(19) . . . 4 ?
C5 C11 O4 Co1 -103.4(12) . . . 4 ?
C5 C11 O4' Co1 104.7(15) . . . 4 ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_mo_170315c_0m
_database_code_depnum_ccdc_archive 'CCDC 1820169'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_mo_170315c_0m       
;
PROBLEM: Short Inter XH3 .. XHn     H15      ..H17C             1.80 Ang.  
RESPONSE: This is due to the disorder which could be omitted.
;
_vrf_PLAT220_mo_170315c_0m       
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is due to the disorder which could be omitted.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H45 Co2 N5 O15'
_chemical_formula_weight         917.64

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   16.418(3)
_cell_length_b                   15.589(3)
_cell_length_c                   16.101(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.863(4)
_cell_angle_gamma                90
_cell_volume                     4000.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3491
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.42

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14500
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3714
_reflns_number_gt                2878
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.1175P)²+4.9286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3714
_refine_ls_number_parameters     335
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.098
_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
Co1 Co 0.26117(3) -0.12185(3) 0.04513(3) 0.0368(2) Uani 1 1 d . . . . .
C1 C 0.2725(2) 0.1037(2) 0.1654(2) 0.0310(7) Uani 1 1 d . . . . .
C2 C 0.2768(2) 0.1775(2) 0.1187(2) 0.0336(8) Uani 1 1 d . . . . .
H2 H 0.2783 0.1736 0.0602 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2789(2) 0.2572(2) 0.1578(2) 0.0336(8) Uani 1 1 d . . . . .
C4 C 0.2753(2) 0.2636(2) 0.2416(2) 0.0344(8) Uani 1 1 d . . . . .
H4 H 0.2765 0.3183 0.2679 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2698(2) 0.1892(2) 0.2880(2) 0.0304(7) Uani 1 1 d . . . . .
C6 C 0.2690(2) 0.1096(2) 0.2497(2) 0.0323(7) Uani 1 1 d . . . . .
H6 H 0.2660 0.0590 0.2817 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2688(2) 0.0174(2) 0.1225(2) 0.0358(8) Uani 1 1 d . . . . .
C8 C 0.2987(3) 0.4090(2) 0.1447(2) 0.0441(9) Uani 1 1 d . . . . .
H8A H 0.2613 0.4182 0.1839 0.053 Uiso 1 1 calc R U . A 1
H8B H 0.2864 0.4541 0.1001 0.053 Uiso 1 1 calc R U . A 1
C9 C 0.3856(3) 0.4158(2) 0.1922(3) 0.0509(10) Uani 1 1 d . . . . .
C10 C 0.4579(3) 0.4172(3) 0.2289(3) 0.0576(11) Uani 1 1 d . . . . .
C11 C 0.2630(2) 0.1962(2) 0.3791(2) 0.0371(8) Uani 1 1 d . . . . .
C12 C -0.0410(14) -0.1179(18) 0.0016(15) 0.163(10) Uani 0.505(15) 1 d D U P B 1
H12A H -0.0209 -0.0655 0.0336 0.244 Uiso 0.505(15) 1 calc R U P B 1
H12B H -0.0282 -0.1675 0.0398 0.244 Uiso 0.505(15) 1 calc R U P B 1
H12C H -0.1018 -0.1140 -0.0217 0.244 Uiso 0.505(15) 1 calc R U P B 1
C13 C -0.0426(15) -0.124(2) -0.1548(13) 0.204(16) Uani 0.505(15) 1 d D U P B 1
H13A H -0.0111 -0.0876 -0.1854 0.306 Uiso 0.505(15) 1 calc R U P B 1
H13B H -0.0990 -0.1007 -0.1607 0.306 Uiso 0.505(15) 1 calc R U P B 1
H13C H -0.0466 -0.1823 -0.1788 0.306 Uiso 0.505(15) 1 calc R U P B 1
N1 N -0.0004(7) -0.1274(11) -0.0667(11) 0.087(5) Uani 0.505(15) 1 d D U P B 1
C14 C 0.0852(6) -0.1261(8) -0.0494(7) 0.070(4) Uani 0.505(15) 1 d D U P B 1
H14 H 0.1105 -0.1221 -0.0966 0.084 Uiso 0.505(15) 1 calc R U P B 1
O6 O 0.1336(6) -0.1298(8) 0.0251(6) 0.076(3) Uani 0.505(15) 1 d D U P B 1
C12' C -0.0601(15) -0.1614(19) 0.0089(16) 0.158(10) Uani 0.495(15) 1 d D U P B
2
H12D H -0.1002 -0.1189 0.0199 0.237 Uiso 0.495(15) 1 calc R U P B 2
H12E H -0.0285 -0.1856 0.0633 0.237 Uiso 0.495(15) 1 calc R U P B 2
H12F H -0.0905 -0.2074 -0.0272 0.237 Uiso 0.495(15) 1 calc R U P B 2
C13' C -0.0376(11) -0.0766(13) -0.1127(13) 0.123(7) Uani 0.495(15) 1 d D U P B
2
H13D H 0.0065 -0.0523 -0.1372 0.184 Uiso 0.495(15) 1 calc R U P B 2
H13E H -0.0738 -0.0304 -0.1011 0.184 Uiso 0.495(15) 1 calc R U P B 2
H13F H -0.0712 -0.1173 -0.1532 0.184 Uiso 0.495(15) 1 calc R U P B 2
N1' N -0.0009(12) -0.1193(14) -0.0359(13) 0.097(6) Uani 0.495(15) 1 d . U P B 2
C14' C 0.0779(10) -0.1239(10) 0.0045(12) 0.100(5) Uani 0.495(15) 1 d D U P B 2
H14' H 0.0902 -0.1580 0.0549 0.120 Uiso 0.495(15) 1 calc R U P B 2
O6' O 0.1295(6) -0.0945(5) -0.0121(7) 0.061(3) Uani 0.495(15) 1 d . U P B 2
C1S C 0.5097(11) 0.1728(11) 0.1725(7) 0.306(10) Uani 1 1 d D U . . .
H1S1 H 0.5650 0.2000 0.1816 0.460 Uiso 1 1 calc R U . C 1
H1S2 H 0.4659 0.2157 0.1521 0.460 Uiso 1 1 calc R U . C 1
H1S3 H 0.5051 0.1271 0.1298 0.460 Uiso 1 1 calc R U . C 1
C2S C 0.5000 0.0472(13) 0.2500 0.42(3) Uani 1 2 d DS TU P . .
H2S H 0.5015 0.0241 0.3036 0.510 Uiso 0.5 1 d R U P E .
N2 N 0.5304(9) -0.1144(10) 0.0907(12) 0.251(7) Uani 1 1 d D U . D 1
C15 C 0.4442(9) -0.1114(7) 0.0542(10) 0.222(7) Uani 1 1 d D U . D 1
H15 H 0.4258 -0.0882 -0.0017 0.267 Uiso 1 1 calc R U . D 1
C16 C 0.5533(14) -0.1471(13) 0.1754(13) 0.339(13) Uani 1 1 d D U . D 1
H16A H 0.5046 -0.1749 0.1892 0.509 Uiso 1 1 calc R U . D 1
H16B H 0.5725 -0.0999 0.2156 0.509 Uiso 1 1 calc R U . D 1
H16C H 0.5986 -0.1891 0.1800 0.509 Uiso 1 1 calc R U . D 1
C17 C 0.5855(13) -0.0814(11) 0.0420(13) 0.315(11) Uani 1 1 d D U . D 1
H17A H 0.5658 -0.0993 -0.0178 0.473 Uiso 1 1 calc R U . D 1
H17B H 0.6422 -0.1035 0.0652 0.473 Uiso 1 1 calc R U . D 1
H17C H 0.5862 -0.0186 0.0451 0.473 Uiso 1 1 calc R U . D 1
N1S N 0.5000 0.1377(12) 0.2500 0.248(10) Uani 1 2 d DS TU P E 1
O1 O 0.2734(2) 0.01330(17) 0.04642(16) 0.0583(9) Uani 1 1 d . . . F 1
O2 O 0.2627(2) -0.04842(16) 0.16310(19) 0.0613(9) Uani 1 1 d . . . G 1
O3 O 0.28226(19) 0.32640(15) 0.10535(15) 0.0449(7) Uani 1 1 d . . . H 1
O7 O 0.3926(3) -0.1362(4) 0.0890(4) 0.1106(18) Uani 1 1 d D . . D 1
O1S O 0.503(3) 0.0117(19) 0.1768(15) 0.46(3) Uani 0.5 1 d D U P E 1
O5 O 0.2674(2) 0.13022(16) 0.42211(18) 0.0569(9) Uani 1 1 d . . . I 1
O4 O 0.226(2) 0.2628(5) 0.3962(10) 0.049(6) Uani 0.46(5) 1 d . . P I 1
O4' O 0.278(2) 0.2692(5) 0.4146(8) 0.054(5) Uani 0.54(5) 1 d . . P I 2


_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 O4' 1.981(9) 4_545 ?
Co1 O5 2.012(3) 6 ?
Co1 O4 2.018(12) 4_545 ?
Co1 O6 2.045(9) . ?
Co1 O7 2.116(5) . ?
Co1 O1 2.116(3) . ?
Co1 O6' 2.180(9) . ?
Co1 O2 2.213(3) . ?
C1 C6 1.376(5) . ?
C1 C2 1.386(5) . ?
C1 C7 1.507(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(5) . ?
C3 O3 1.379(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 C11 1.501(4) . ?
C6 H6 0.9500 . ?
C7 O2 1.233(4) . ?
C7 O1 1.247(4) . ?
C8 O3 1.432(4) . ?
C8 C9 1.452(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.193(6) . ?
C10 C10 1.387(11) 2_655 ?
C11 O5 1.232(4) . ?
C11 O4' 1.271(13) . ?
C11 O4 1.271(14) . ?
C12 N1 1.423(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.422(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1 C14 1.366(9) . ?
C14 O6 1.272(9) . ?
C14 H14 0.9500 . ?
C12' N1' 1.50(3) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' N1' 1.41(2) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
N1' C14' 1.30(2) . ?
C14' O6' 1.052(19) . ?
C14' H14' 0.9500 . ?
C1S N1S 1.407(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.313(10) . ?
C2S O1S 1.313(10) 2_655 ?
C2S N1S 1.411(10) . ?
C2S H2S 0.9300 . ?
N2 C15 1.398(9) . ?
N2 C16 1.420(9) . ?
N2 C17 1.427(9) . ?
C15 O7 1.186(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1S C1S 1.407(7) 2_655 ?
O5 Co1 2.012(3) 6_556 ?
O4 Co1 2.018(12) 4 ?
O4' Co1 1.981(9) 4 ?

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
O5 Co1 O4 112.2(2) 6 4_545 ?
O5 Co1 O6 97.6(3) 6 . ?
O4 Co1 O6 90.7(11) 4_545 . ?
O5 Co1 O7 91.9(2) 6 . ?
O4 Co1 O7 76.3(10) 4_545 . ?
O6 Co1 O7 166.1(4) . . ?
O5 Co1 O1 92.70(10) 6 . ?
O4 Co1 O1 152.0(5) 4_545 . ?
O6 Co1 O1 98.8(3) . . ?
O7 Co1 O1 90.85(18) . . ?
O4' Co1 O6' 86.4(10) 4_545 . ?
O5 Co1 O2 152.36(10) 6 . ?
O4 Co1 O2 94.7(3) 4_545 . ?
O6 Co1 O2 88.1(3) . . ?
O7 Co1 O2 88.13(17) . . ?
O1 Co1 O2 59.67(9) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 119.6(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 O3 124.4(3) . . ?
C4 C3 C2 120.7(3) . . ?
O3 C3 C2 114.9(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 C11 120.4(3) . . ?
C4 C5 C11 119.5(3) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O2 C7 O1 120.6(3) . . ?
O2 C7 C1 120.0(3) . . ?
O1 C7 C1 119.4(3) . . ?
O3 C8 C9 110.8(3) . . ?
O3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 176.2(5) . . ?
C9 C10 C10 178.9(4) . 2_655 ?
O5 C11 O4 121.8(5) . . ?
O5 C11 C5 118.7(3) . . ?
O4' C11 C5 116.9(5) . . ?
O4 C11 C5 115.1(6) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N1 C13 115.7(13) . . ?
C14 N1 C12 119.4(13) . . ?
C13 N1 C12 124.1(15) . . ?
O6 C14 N1 124.8(11) . . ?
O6 C14 H14 117.6 . . ?
N1 C14 H14 117.6 . . ?
C14 O6 Co1 122.0(9) . . ?
N1' C12' H12D 109.5 . . ?
N1' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
N1' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
N1' C13' H13D 109.5 . . ?
N1' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
N1' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C14' N1' C13' 129.2(19) . . ?
C14' N1' C12' 114.6(18) . . ?
C13' N1' C12' 116.1(18) . . ?
O6' C14' N1' 128(2) . . ?
O6' C14' H14' 116.2 . . ?
N1' C14' H14' 116.2 . . ?
C14' O6' Co1 125.8(13) . . ?
N1S C1S H1S1 109.5 . . ?
N1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
N1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S O1S 130(3) . 2_655 ?
O1S C2S N1S 114.9(15) . . ?
O1S C2S N1S 114.9(15) 2_655 . ?
O1S C2S H2S 132.2 . . ?
O1S C2S H2S 4.0 2_655 . ?
N1S C2S H2S 112.8 . . ?
C15 N2 C16 115.1(17) . . ?
C15 N2 C17 117.9(16) . . ?
C16 N2 C17 126.9(15) . . ?
O7 C15 N2 123.8(15) . . ?
O7 C15 H15 118.1 . . ?
N2 C15 H15 118.1 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1S N1S C1S 134.2(17) 2_655 . ?
C1S N1S C2S 112.9(8) 2_655 . ?
C1S N1S C2S 112.9(8) . . ?
C7 O1 Co1 91.9(2) . . ?
C7 O2 Co1 87.8(2) . . ?
C3 O3 C8 117.6(3) . . ?
C15 O7 Co1 126.5(10) . . ?
C11 O5 Co1 126.7(2) . 6_556 ?
C11 O4 Co1 146(3) . 4 ?
C11 O4' Co1 151(2) . 4 ?

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
C6 C1 C2 C3 1.0(5) . . . . ?
C7 C1 C2 C3 179.0(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 O3 -179.3(3) . . . . ?
O3 C3 C4 C5 178.3(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C3 C4 C5 C11 -178.0(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C7 C1 C6 C5 -178.0(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C11 C5 C6 C1 177.9(3) . . . . ?
C6 C1 C7 O2 0.0(6) . . . . ?
C2 C1 C7 O2 -178.0(4) . . . . ?
C6 C1 C7 O1 -178.9(4) . . . . ?
C2 C1 C7 O1 3.2(6) . . . . ?
C6 C5 C11 O5 9.1(6) . . . . ?
C4 C5 C11 O5 -172.2(4) . . . . ?
C6 C5 C11 O4' 168.6(17) . . . . ?
C4 C5 C11 O4' -12.7(17) . . . . ?
C6 C5 C11 O4 -147.8(17) . . . . ?
C4 C5 C11 O4 30.9(18) . . . . ?
C13 N1 C14 O6 -178.8(18) . . . . ?
C12 N1 C14 O6 11(2) . . . . ?
N1 C14 O6 Co1 -177.1(11) . . . . ?
C13' N1' C14' O6' 2(3) . . . . ?
C12' N1' C14' O6' -174(2) . . . . ?
N1' C14' O6' Co1 -168.8(14) . . . . ?
C16 N2 C15 O7 -2(2) . . . . ?
C17 N2 C15 O7 -179.3(13) . . . . ?
O1S C2S N1S C1S 175(2) . . . 2_655 ?
O1S C2S N1S C1S -5(2) 2_655 . . 2_655 ?
O1S C2S N1S C1S -5(2) . . . . ?
O1S C2S N1S C1S 175(2) 2_655 . . . ?
O2 C7 O1 Co1 2.1(4) . . . . ?
C1 C7 O1 Co1 -179.1(3) . . . . ?
O1 C7 O2 Co1 -2.0(4) . . . . ?
C1 C7 O2 Co1 179.2(3) . . . . ?
C4 C3 O3 C8 12.1(5) . . . . ?
C2 C3 O3 C8 -169.8(3) . . . . ?
C9 C8 O3 C3 72.3(4) . . . . ?
N2 C15 O7 Co1 172.7(9) . . . . ?
O4 C11 O5 Co1 -25.2(19) . . . 6_556 ?
C5 C11 O5 Co1 179.4(3) . . . 6_556 ?
O5 C11 O4 Co1 97.2(14) . . . 4 ?
C5 C11 O4 Co1 -106.7(11) . . . 4 ?
C5 C11 O4' Co1 102.4(11) . . . 4 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17B O3 0.98 2.49 3.46(2) 171.6 3_545
C16 H16B O1S 0.98 2.09 2.61(3) 111.1 .
C1S H1S3 O1S 0.98 1.96 2.52(3) 113.7 .
C14' H14' O4' 0.95 2.39 2.93(3) 116.0 4_545
C14 H14 O5 0.95 2.52 3.134(11) 122.0 6
C8 H8B O1 0.99 2.38 3.254(5) 146.4 7
C8 H8A O2 0.99 2.64 3.539(5) 151.4 4
C4 H4 O2 0.95 2.51 3.433(4) 163.6 4
C2 H2 O3 0.95 2.61 3.504(4) 156.6 7

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.096

