# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1864703'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H24 N2 O11 Zn2, 2[C3H7NO],1[CH4O], 1[H2O]'
_chemical_formula_sum            'C42 H44 N4 O15 Zn2'
_chemical_formula_weight         975.55

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.228(3)
_cell_length_b                   16.090(2)
_cell_length_c                   14.644(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.626(2)
_cell_angle_gamma                90
_cell_volume                     4699.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7465
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.089
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25617
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.626
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8212
_reflns_number_gt                5570
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1241P)²+3.0454P] 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         8212
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.15135(2) 0.49817(2) 0.37269(3) 0.01333(16) Uani 1 1 d . . . . .
Zn2 Zn 0.29998(2) 0.50081(2) 0.41105(3) 0.01306(15) Uani 1 1 d . . . . .
C1 C 0.6294(2) 0.6506(3) 0.1408(3) 0.0315(10) Uani 1 1 d . . . . .
C2 C 0.64028(19) 0.5898(3) 0.2093(3) 0.0287(9) Uani 1 1 d . . . . .
C3 C 0.70293(19) 0.5574(3) 0.2378(3) 0.0302(9) Uani 1 1 d . . . . .
H3 H 0.709559 0.514932 0.283484 0.036 Uiso 1 1 calc R U . . .
C4 C 0.75692(19) 0.5869(3) 0.1993(3) 0.0354(10) Uani 1 1 d . . . . .
C5 C 0.7468(2) 0.6473(3) 0.1305(3) 0.0456(13) Uani 1 1 d . . . . .
H5 H 0.783393 0.666752 0.103362 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6832(2) 0.6787(3) 0.1019(3) 0.0398(11) Uani 1 1 d . . . . .
H6 H 0.676286 0.720041 0.054978 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5621(2) 0.6876(3) 0.1116(3) 0.0416(11) Uani 1 1 d . . . . .
H7 H 0.526673 0.670800 0.142701 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5928(2) 0.5111(3) 0.3240(3) 0.0298(10) Uani 1 1 d . . . . .
H8A H 0.627228 0.533165 0.374105 0.036 Uiso 1 1 calc R U . . .
H8B H 0.606165 0.454585 0.307572 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5252(2) 0.5093(2) 0.3539(3) 0.0244(9) Uani 1 1 d . . . . .
C10 C 0.4878(2) 0.5812(3) 0.3511(3) 0.0361(11) Uani 1 1 d . . . . .
H10 H 0.504745 0.632372 0.332201 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4247(2) 0.5769(3) 0.3768(3) 0.0310(10) Uani 1 1 d . . . . .
H11 H 0.398548 0.626121 0.374257 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4367(2) 0.4389(2) 0.4097(3) 0.0268(9) Uani 1 1 d . . . . .
H12 H 0.419474 0.388623 0.430444 0.032 Uiso 1 1 calc R U . . .
C13 C 0.50041(19) 0.4385(3) 0.3856(3) 0.0304(10) Uani 1 1 d . . . . .
H13 H 0.526387 0.388982 0.391334 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8350(2) 0.5022(3) 0.2983(3) 0.0392(12) Uani 1 1 d . . . . .
H14A H 0.815358 0.447422 0.278752 0.047 Uiso 1 1 calc R U . . .
H14B H 0.816032 0.521508 0.352679 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0894(2) 0.4962(3) 0.3219(3) 0.0334(11) Uani 1 1 d . . . . .
C16 C -0.0540(2) 0.5516(3) 0.3817(4) 0.0496(13) Uani 1 1 d . . . . .
H16 H -0.076638 0.592325 0.411818 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0154(2) 0.5476(3) 0.3977(3) 0.0422(12) Uani 1 1 d . . . . .
H17 H 0.039473 0.585843 0.440290 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0145(2) 0.4371(3) 0.3017(4) 0.0508(14) Uani 1 1 d . . . . .
H18 H 0.038195 0.395241 0.274729 0.061 Uiso 1 1 calc R U . . .
C19 C -0.0543(2) 0.4372(3) 0.2822(4) 0.0538(14) Uani 1 1 d . . . . .
H19 H -0.077335 0.396763 0.241541 0.065 Uiso 1 1 calc R U . . .
C20 C 0.22543(18) 0.3264(2) 0.1913(3) 0.0223(8) Uani 1 1 d . . . . .
C21 C 0.16751(19) 0.2944(2) 0.1383(3) 0.0268(9) Uani 1 1 d . . . . .
H21 H 0.125019 0.316691 0.144647 0.032 Uiso 1 1 calc R U . . .
C22 C 0.17143(19) 0.2306(2) 0.0765(3) 0.0257(9) Uani 1 1 d . . . . .
H22 H 0.131784 0.209373 0.040034 0.031 Uiso 1 1 calc R U . . .
C23 C 0.23336(18) 0.1976(2) 0.0679(2) 0.0193(8) Uani 1 1 d . . . . .
C24 C 0.2912(2) 0.2299(2) 0.1200(3) 0.0253(9) Uani 1 1 d . . . . .
H24 H 0.333736 0.208046 0.113060 0.030 Uiso 1 1 calc R U . . .
C25 C 0.28744(19) 0.2932(2) 0.1813(3) 0.0245(9) Uani 1 1 d . . . . .
H25 H 0.327271 0.314571 0.217167 0.029 Uiso 1 1 calc R U . . .
C26 C 0.22189(19) 0.3935(2) 0.2607(3) 0.0217(8) Uani 1 1 d . . . . .
C27 C 0.2362(2) 0.3758(2) 0.5044(3) 0.0226(9) Uani 1 1 d . . . . .
C28 C 0.22459(19) 0.6743(2) 0.5906(3) 0.0219(8) Uani 1 1 d . . . . .
C29 C 0.1637(2) 0.7093(3) 0.6016(3) 0.0313(10) Uani 1 1 d . . . . .
H29 H 0.123179 0.689049 0.566461 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1621(2) 0.7731(3) 0.6634(3) 0.0302(10) Uani 1 1 d . . . . .
H30 H 0.120187 0.796074 0.671370 0.036 Uiso 1 1 calc R U . . .
C31 C 0.22061(19) 0.8045(2) 0.7142(3) 0.0229(9) Uani 1 1 d . . . . .
C32 C 0.2814(2) 0.7705(3) 0.7033(3) 0.0348(11) Uani 1 1 d . . . . .
H32 H 0.321819 0.791852 0.737819 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2837(2) 0.7052(3) 0.6419(3) 0.0340(11) Uani 1 1 d . . . . .
H33 H 0.325591 0.681514 0.634839 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2266(2) 0.6054(2) 0.5222(2) 0.0233(9) Uani 1 1 d . . . . .
C35 C 0.2187(2) 0.6240(2) 0.2802(2) 0.0229(9) Uani 1 1 d . . . . .
N1 N 0.39933(16) 0.50679(17) 0.4049(2) 0.0188(7) Uani 1 1 d . . . . .
N2 N 0.04961(17) 0.49367(17) 0.3573(2) 0.0206(7) Uani 1 1 d . . . . .
O1 O 0.55001(17) 0.7387(2) 0.0495(2) 0.0559(9) Uani 1 1 d . . . . .
O2 O 0.58507(13) 0.5650(2) 0.2442(2) 0.0420(8) Uani 1 1 d . . . . .
O3 O 0.82124(13) 0.5610(2) 0.2241(2) 0.0430(8) Uani 1 1 d . . . . .
O4 O 0.27561(14) 0.42095(19) 0.3031(2) 0.0353(7) Uani 1 1 d . . . . .
O5 O 0.16414(14) 0.41803(19) 0.2720(2) 0.0348(7) Uani 1 1 d . . . . .
O6 O 0.29377(14) 0.40183(18) 0.4953(2) 0.0323(7) Uani 1 1 d . . . . .
O7 O 0.18185(14) 0.40523(17) 0.4649(2) 0.0327(7) Uani 1 1 d . . . . .
O8 O 0.17126(15) 0.57993(18) 0.4791(2) 0.0356(7) Uani 1 1 d . . . . .
O9 O 0.28288(15) 0.57648(19) 0.5143(2) 0.0384(8) Uani 1 1 d . . . . .
O10 O 0.16198(13) 0.59579(18) 0.2881(2) 0.0339(7) Uani 1 1 d . . . . .
O11 O 0.27340(15) 0.59726(19) 0.3220(2) 0.0402(8) Uani 1 1 d . . . . .


_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
Zn1 O5 2.008(3) . ?
Zn1 O8 2.028(3) . ?
Zn1 N2 2.034(3) . ?
Zn1 O10 2.034(3) . ?
Zn1 O7 2.040(3) . ?
Zn1 Zn2 2.9649(7) . ?
Zn2 O9 2.016(3) . ?
Zn2 N1 2.029(3) . ?
Zn2 O4 2.033(3) . ?
Zn2 O6 2.031(3) . ?
Zn2 O11 2.041(3) . ?
C1 C6 1.386(5) . ?
C1 C2 1.393(6) . ?
C1 C7 1.482(6) . ?
C2 O2 1.363(4) . ?
C2 C3 1.369(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 O3 1.357(5) . ?
C4 C5 1.390(6) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.220(5) . ?
C7 H7 0.9500 . ?
C8 O2 1.443(5) . ?
C8 C9 1.504(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.358(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 N1 1.332(5) . ?
C11 H11 0.9500 . ?
C12 N1 1.324(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.432(5) . ?
C14 C15 1.514(6) 1_655 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.371(6) . ?
C15 C16 1.366(6) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 N2 1.311(5) . ?
C17 H17 0.9500 . ?
C18 N2 1.343(5) . ?
C18 C19 1.372(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.391(5) . ?
C20 C25 1.394(5) . ?
C20 C26 1.493(5) . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 C27 1.509(5) 4_565 ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 O4 1.239(5) . ?
C26 O5 1.270(4) . ?
C27 O7 1.247(5) . ?
C27 O6 1.266(5) . ?
C28 C29 1.387(5) . ?
C28 C33 1.393(6) . ?
C28 C34 1.499(5) . ?
C29 C30 1.372(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C31 C35 1.507(5) 4_576 ?
C32 C33 1.390(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O8 1.258(5) . ?
C34 O9 1.252(5) . ?
C35 O11 1.248(5) . ?
C35 O10 1.257(5) . ?

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 Zn1 O8 161.38(12) . . ?
O5 Zn1 N2 98.50(12) . . ?
O8 Zn1 N2 100.12(12) . . ?
O5 Zn1 O10 90.50(14) . . ?
O8 Zn1 O10 86.53(13) . . ?
N2 Zn1 O10 99.67(12) . . ?
O5 Zn1 O7 87.35(12) . . ?
O8 Zn1 O7 88.13(14) . . ?
N2 Zn1 O7 103.64(12) . . ?
O10 Zn1 O7 156.66(11) . . ?
O5 Zn1 Zn2 84.11(8) . . ?
O8 Zn1 Zn2 77.31(8) . . ?
N2 Zn1 Zn2 175.36(9) . . ?
O10 Zn1 Zn2 84.10(8) . . ?
O7 Zn1 Zn2 72.56(8) . . ?
O9 Zn2 N1 107.48(12) . . ?
O9 Zn2 O4 156.27(12) . . ?
N1 Zn2 O4 96.22(12) . . ?
O9 Zn2 O6 88.97(13) . . ?
N1 Zn2 O6 103.09(12) . . ?
O4 Zn2 O6 86.87(13) . . ?
O9 Zn2 O11 87.73(13) . . ?
N1 Zn2 O11 95.30(12) . . ?
O4 Zn2 O11 88.84(15) . . ?
O6 Zn2 O11 161.45(12) . . ?
O9 Zn2 Zn1 81.67(9) . . ?
N1 Zn2 Zn1 166.58(9) . . ?
O4 Zn2 Zn1 74.77(8) . . ?
O6 Zn2 Zn1 86.57(8) . . ?
O11 Zn2 Zn1 74.90(8) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 C7 119.8(4) . . ?
C2 C1 C7 121.1(4) . . ?
O2 C2 C3 123.4(4) . . ?
O2 C2 C1 115.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O3 C4 C5 115.3(4) . . ?
O3 C4 C3 124.6(4) . . ?
C5 C4 C3 120.1(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O1 C7 C1 123.0(4) . . ?
O1 C7 H7 118.5 . . ?
C1 C7 H7 118.5 . . ?
O2 C8 C9 105.5(3) . . ?
O2 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
C13 C9 C10 118.9(4) . . ?
C13 C9 C8 121.4(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 118.2(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N1 C11 C10 123.0(4) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N1 C12 C13 122.3(4) . . ?
N1 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C9 C13 C12 119.5(4) . . ?
C9 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O3 C14 C15 106.1(3) . 1_655 ?
O3 C14 H14A 110.5 . . ?
C15 C14 H14A 110.5 1_655 . ?
O3 C14 H14B 110.5 . . ?
C15 C14 H14B 110.5 1_655 . ?
H14A C14 H14B 108.7 . . ?
C19 C15 C16 118.1(4) . . ?
C19 C15 C14 121.6(4) . 1_455 ?
C16 C15 C14 120.3(4) . 1_455 ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N2 C17 C16 123.4(4) . . ?
N2 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N2 C18 C19 122.7(4) . . ?
N2 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C15 C19 C18 119.4(5) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C25 119.2(3) . . ?
C21 C20 C26 121.0(3) . . ?
C25 C20 C26 119.7(3) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 C27 121.1(3) . 4_565 ?
C22 C23 C27 119.0(3) . 4_565 ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
O4 C26 O5 125.0(3) . . ?
O4 C26 C20 117.4(3) . . ?
O5 C26 C20 117.6(3) . . ?
O7 C27 O6 125.5(3) . . ?
O7 C27 C23 117.5(3) . 4_566 ?
O6 C27 C23 117.0(3) . 4_566 ?
C29 C28 C33 119.4(3) . . ?
C29 C28 C34 120.1(4) . . ?
C33 C28 C34 120.4(3) . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 C35 119.7(4) . 4_576 ?
C30 C31 C35 120.8(3) . 4_576 ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O8 C34 O9 125.4(4) . . ?
O8 C34 C28 117.0(3) . . ?
O9 C34 C28 117.6(4) . . ?
O11 C35 O10 125.3(4) . . ?
O11 C35 C31 117.5(3) . 4_575 ?
O10 C35 C31 117.2(3) . 4_575 ?
C12 N1 C11 118.0(3) . . ?
C12 N1 Zn2 121.3(2) . . ?
C11 N1 Zn2 119.3(3) . . ?
C17 N2 C18 117.2(4) . . ?
C17 N2 Zn1 121.8(3) . . ?
C18 N2 Zn1 121.0(3) . . ?
C2 O2 C8 119.7(3) . . ?
C4 O3 C14 117.6(3) . . ?
C26 O4 Zn2 133.9(2) . . ?
C26 O5 Zn1 122.0(3) . . ?
C27 O6 Zn2 118.4(3) . . ?
C27 O7 Zn1 137.0(3) . . ?
C34 O8 Zn1 130.0(3) . . ?
C34 O9 Zn2 124.5(3) . . ?
C35 O10 Zn1 121.7(3) . . ?
C35 O11 Zn2 133.9(3) . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.096




_smtbx_masks_special_details     
;
A solvent mask was calculated and 108.7 electrons were
found in a volume of 490.4Å^3 in 1 void.
This is consistent with the presence of
2[C3H7NO],1[CH4O], 1[H2O] per formula unit
which account for 108.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.023 0.319 0.016 1929.0 435.0 '2 DMF,MeOH, H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2




#====END

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1864704'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H24 N2 O11 Co2, 2[C3H7NO],2[CH4O], 1[H2O]'
_chemical_formula_sum            'C43 H48 Co2 N4 O16'
_chemical_formula_weight         994.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.2688(10)
_cell_length_b                   16.1961(7)
_cell_length_c                   14.5060(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.1780(10)
_cell_angle_gamma                90
_cell_volume                     4687.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.52

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27080
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8235
_reflns_number_gt                6474
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0600P)²+2.7694P] 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         8235
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.29883(2) 0.49914(2) 0.91206(2) 0.01130(10) Uani 1 1 d . . . . .
Co2 Co 0.15076(2) 0.50184(2) 0.87074(2) 0.01112(10) Uani 1 1 d . . . . .
C1 C 0.62696(13) 0.34471(17) 0.64184(18) 0.0360(6) Uani 1 1 d . . . . .
C2 C 0.63846(13) 0.40700(17) 0.71008(18) 0.0350(6) Uani 1 1 d . . . . .
C3 C 0.70180(12) 0.43963(17) 0.73906(18) 0.0350(6) Uani 1 1 d . . . . .
H3 H 0.708959 0.482380 0.784573 0.042 Uiso 1 1 calc R U . . .
C4 C 0.75449(13) 0.40889(19) 0.70058(19) 0.0397(7) Uani 1 1 d . . . . .
C5 C 0.74400(15) 0.3480(2) 0.6317(2) 0.0510(8) Uani 1 1 d . . . . .
H5 H 0.780287 0.328445 0.604350 0.061 Uiso 1 1 calc R U . . .
C6 C 0.68111(14) 0.31673(19) 0.6040(2) 0.0456(7) Uani 1 1 d . . . . .
H6 H 0.674238 0.274711 0.557595 0.055 Uiso 1 1 calc R U . . .
C7 C 0.56048(15) 0.30842(18) 0.6133(2) 0.0449(7) Uani 1 1 d . . . . .
H7 H 0.525456 0.326538 0.644189 0.054 Uiso 1 1 calc R U . . .
C8 C 0.59127(13) 0.48634(18) 0.82399(19) 0.0372(7) Uani 1 1 d . . . . .
H8A H 0.604295 0.542289 0.806340 0.045 Uiso 1 1 calc R U . . .
H8B H 0.626161 0.465273 0.875053 0.045 Uiso 1 1 calc R U . . .
C9 C 0.52429(13) 0.48845(16) 0.85440(18) 0.0304(6) Uani 1 1 d . . . . .
C10 C 0.49862(12) 0.56083(16) 0.88431(18) 0.0327(6) Uani 1 1 d . . . . .
H10 H 0.524034 0.610395 0.888273 0.039 Uiso 1 1 calc R U . . .
C11 C 0.43554(12) 0.56032(15) 0.90842(18) 0.0301(6) Uani 1 1 d . . . . .
H11 H 0.418364 0.610458 0.928612 0.036 Uiso 1 1 calc R U . . .
C12 C 0.42381(13) 0.42164(16) 0.87859(19) 0.0354(6) Uani 1 1 d . . . . .
H12 H 0.398096 0.372473 0.877274 0.043 Uiso 1 1 calc R U . . .
C13 C 0.48627(13) 0.41757(17) 0.8539(2) 0.0393(7) Uani 1 1 d . . . . .
H13 H 0.503163 0.366229 0.836516 0.047 Uiso 1 1 calc R U . . .
C14 C 0.83458(14) 0.49352(18) 0.8001(2) 0.0425(7) Uani 1 1 d . . . . .
H14A H 0.816854 0.474441 0.855803 0.051 Uiso 1 1 calc R U . . .
H14B H 0.814611 0.547950 0.780686 0.051 Uiso 1 1 calc R U . . .
C15 C -0.09021(14) 0.49936(17) 0.8216(2) 0.0371(7) Uani 1 1 d . . . . .
C16 C -0.05641(17) 0.5589(3) 0.7847(3) 0.0866(15) Uani 1 1 d . . . . .
H16 H -0.080111 0.600386 0.745965 0.104 Uiso 1 1 calc R U . . .
C17 C 0.01352(16) 0.5595(2) 0.8037(3) 0.0796(14) Uani 1 1 d . . . . .
H17 H 0.036262 0.602253 0.777199 0.095 Uiso 1 1 calc R U . . .
C18 C 0.01537(15) 0.4512(3) 0.8977(3) 0.0731(13) Uani 1 1 d . . . . .
H18 H 0.039851 0.413389 0.940790 0.088 Uiso 1 1 calc R U . . .
C19 C -0.05330(16) 0.4469(3) 0.8829(3) 0.0847(15) Uani 1 1 d . . . . .
H19 H -0.074928 0.407196 0.915522 0.102 Uiso 1 1 calc R U . . .
C20 C 0.22426(13) 0.67221(15) 0.68818(17) 0.0299(6) Uani 1 1 d . . . . .
C21 C 0.28615(12) 0.70314(15) 0.67874(17) 0.0301(6) Uani 1 1 d . . . . .
H21 H 0.325638 0.679798 0.714202 0.036 Uiso 1 1 calc R U . . .
C22 C 0.29122(13) 0.76773(16) 0.61818(17) 0.0300(6) Uani 1 1 d . . . . .
H22 H 0.334027 0.788681 0.612150 0.036 Uiso 1 1 calc R U . . .
C23 C 0.23369(12) 0.80197(15) 0.56617(16) 0.0277(5) Uani 1 1 d . . . . .
C24 C 0.17147(13) 0.76994(16) 0.57429(18) 0.0341(6) Uani 1 1 d . . . . .
H24 H 0.131990 0.792470 0.537919 0.041 Uiso 1 1 calc R U . . .
C25 C 0.16671(13) 0.70526(16) 0.63522(18) 0.0342(6) Uani 1 1 d . . . . .
H25 H 0.124032 0.683568 0.640700 0.041 Uiso 1 1 calc R U . . .
C26 C 0.21934(12) 0.60464(15) 0.75743(16) 0.0276(5) Uani 1 1 d . . . . .
C27 C 0.23802(13) 0.62557(15) 1.00353(17) 0.0288(6) Uani 1 1 d . . . . .
C28 C 0.22418(12) 0.32834(15) 1.09362(17) 0.0278(5) Uani 1 1 d . . . . .
C29 C 0.16397(13) 0.29096(17) 1.10140(19) 0.0380(7) Uani 1 1 d . . . . .
H29 H 0.123488 0.310272 1.064477 0.046 Uiso 1 1 calc R U . . .
C30 C 0.16227(13) 0.27424(17) 0.66247(19) 0.0378(7) Uani 1 1 d . . . . .
H30 H 0.120678 0.299384 0.667346 0.045 Uiso 1 1 calc R U . . .
C31 C 0.22079(12) 0.30297(15) 0.71641(17) 0.0300(6) Uani 1 1 d . . . . .
C32 C 0.28082(13) 0.26544(17) 0.7095(2) 0.0415(7) Uani 1 1 d . . . . .
H32 H 0.321151 0.284539 0.746974 0.050 Uiso 1 1 calc R U . . .
C33 C 0.28278(13) 0.29995(17) 1.1482(2) 0.0403(7) Uani 1 1 d . . . . .
H33 H 0.324375 0.325282 1.143773 0.048 Uiso 1 1 calc R U . . .
C34 C 0.22578(12) 0.39702(15) 1.02536(17) 0.0284(6) Uani 1 1 d . . . . .
C35 C 0.21880(12) 0.37534(15) 0.78052(17) 0.0275(5) Uani 1 1 d . . . . .
N1 N 0.39783(10) 0.49260(11) 0.90454(14) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.04945(11) 0.50426(12) 0.85618(16) 0.0287(5) Uani 1 1 d . . . . .
O1 O 0.54724(11) 0.25577(13) 0.55176(16) 0.0571(6) Uani 1 1 d . . . . .
O2 O 0.58340(9) 0.43201(13) 0.74479(14) 0.0470(5) Uani 1 1 d . . . . .
O3 O 0.81932(9) 0.43472(14) 0.72494(14) 0.0509(6) Uani 1 1 d . . . . .
O4 O 0.27261(9) 0.57239(11) 0.79741(12) 0.0375(5) Uani 1 1 d . . . . .
O5 O 0.16138(9) 0.58520(12) 0.77097(13) 0.0388(5) Uani 1 1 d . . . . .
O6 O 0.29545(9) 0.60183(11) 0.99217(12) 0.0360(4) Uani 1 1 d . . . . .
O7 O 0.18334(9) 0.59232(11) 0.96716(13) 0.0388(5) Uani 1 1 d . . . . .
O8 O 0.28169(9) 0.42914(11) 1.02149(12) 0.0380(5) Uani 1 1 d . . . . .
O9 O 0.17087(9) 0.41805(11) 0.97709(12) 0.0368(4) Uani 1 1 d . . . . .
O10 O 0.27349(9) 0.39769(11) 0.82920(13) 0.0390(5) Uani 1 1 d . . . . .
O11 O 0.16295(9) 0.40834(11) 0.78177(13) 0.0376(5) Uani 1 1 d . . . . .


_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 O8 2.0300(17) . ?
Co1 N1 2.031(2) . ?
Co1 O4 2.0355(17) . ?
Co1 O6 2.0370(17) . ?
Co1 O10 2.0469(17) . ?
Co1 Co2 2.9552(4) . ?
Co2 O5 2.0183(18) . ?
Co2 N2 2.027(2) . ?
Co2 O11 2.0329(17) . ?
Co2 O9 2.0410(17) . ?
Co2 O7 2.0527(17) . ?
C1 C6 1.387(4) . ?
C1 C2 1.404(4) . ?
C1 C7 1.461(4) . ?
C2 O2 1.365(3) . ?
C2 C3 1.383(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 O3 1.365(3) . ?
C4 C5 1.393(4) . ?
C5 C6 1.365(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.230(3) . ?
C7 H7 0.9500 . ?
C8 O2 1.433(3) . ?
C8 C9 1.500(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.382(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 N1 1.332(3) . ?
C11 H11 0.9500 . ?
C12 N1 1.345(3) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.439(3) . ?
C14 C15 1.504(4) 1_655 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.347(4) . ?
C15 C19 1.356(4) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 N2 1.309(4) . ?
C17 H17 0.9500 . ?
C18 N2 1.314(4) . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 C25 1.386(3) . ?
C20 C26 1.501(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 C27 1.496(3) 4_575 ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 O4 1.247(3) . ?
C26 O5 1.265(3) . ?
C27 O7 1.261(3) . ?
C27 O6 1.264(3) . ?
C28 C33 1.385(3) . ?
C28 C29 1.385(4) . ?
C28 C34 1.493(3) . ?
C29 C30 1.383(4) 4_566 ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 C35 1.501(3) . ?
C32 C33 1.388(4) 4_565 ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O9 1.253(3) . ?
C34 O8 1.257(3) . ?
C35 O11 1.255(3) . ?
C35 O10 1.258(3) . ?

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
O8 Co1 N1 108.66(8) . . ?
O8 Co1 O4 155.28(8) . . ?
N1 Co1 O4 95.99(8) . . ?
O8 Co1 O6 88.98(7) . . ?
N1 Co1 O6 101.91(7) . . ?
O4 Co1 O6 87.71(8) . . ?
O8 Co1 O10 87.19(8) . . ?
N1 Co1 O10 94.27(7) . . ?
O4 Co1 O10 89.19(8) . . ?
O6 Co1 O10 163.76(7) . . ?
O8 Co1 Co2 81.89(5) . . ?
N1 Co1 Co2 165.30(6) . . ?
O4 Co1 Co2 73.53(5) . . ?
O6 Co1 Co2 88.18(5) . . ?
O10 Co1 Co2 75.66(5) . . ?
O5 Co2 N2 98.44(8) . . ?
O5 Co2 O11 90.16(9) . . ?
N2 Co2 O11 100.53(8) . . ?
O5 Co2 O9 162.63(8) . . ?
N2 Co2 O9 98.91(8) . . ?
O11 Co2 O9 87.37(8) . . ?
O5 Co2 O7 87.06(8) . . ?
N2 Co2 O7 104.79(8) . . ?
O11 Co2 O7 154.66(7) . . ?
O9 Co2 O7 87.84(8) . . ?
O5 Co2 Co1 85.53(5) . . ?
N2 Co2 Co1 174.37(6) . . ?
O11 Co2 Co1 83.38(5) . . ?
O9 Co2 Co1 77.11(5) . . ?
O7 Co2 Co1 71.30(5) . . ?
C6 C1 C2 118.0(2) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 121.2(2) . . ?
O2 C2 C3 123.4(2) . . ?
O2 C2 C1 115.4(2) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O3 C4 C3 124.2(3) . . ?
O3 C4 C5 114.9(2) . . ?
C3 C4 C5 120.9(2) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
O1 C7 C1 123.8(3) . . ?
O1 C7 H7 118.1 . . ?
C1 C7 H7 118.1 . . ?
O2 C8 C9 105.7(2) . . ?
O2 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C13 C9 C10 117.7(2) . . ?
C13 C9 C8 120.8(2) . . ?
C10 C9 C8 121.4(2) . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 122.9(2) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N1 C12 C13 122.5(2) . . ?
N1 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C9 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C9 C13 H13 120.1 . . ?
O3 C14 C15 105.8(2) . 1_655 ?
O3 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 1_655 . ?
O3 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 1_655 . ?
H14A C14 H14B 108.7 . . ?
C16 C15 C19 116.7(3) . . ?
C16 C15 C14 122.1(3) . 1_455 ?
C19 C15 C14 121.2(3) . 1_455 ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 123.5(3) . . ?
N2 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N2 C18 C19 124.3(3) . . ?
N2 C18 H18 117.9 . . ?
C19 C18 H18 117.9 . . ?
C15 C19 C18 119.8(3) . . ?
C15 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C25 119.7(2) . . ?
C21 C20 C26 120.0(2) . . ?
C25 C20 C26 120.3(2) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 C27 120.6(2) . 4_575 ?
C24 C23 C27 119.8(2) . 4_575 ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
O4 C26 O5 125.1(2) . . ?
O4 C26 C20 117.5(2) . . ?
O5 C26 C20 117.3(2) . . ?
O7 C27 O6 125.2(2) . . ?
O7 C27 C23 116.6(2) . 4_576 ?
O6 C27 C23 118.2(2) . 4_576 ?
C33 C28 C29 119.2(2) . . ?
C33 C28 C34 120.7(2) . . ?
C29 C28 C34 120.2(2) . . ?
C30 C29 C28 120.5(2) 4_566 . ?
C30 C29 H29 119.7 4_566 . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.3(2) . 4_565 ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 4_565 . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 C35 120.6(2) . . ?
C30 C31 C35 120.0(2) . . ?
C31 C32 C33 120.6(2) . 4_565 ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 4_565 . ?
C28 C33 C32 120.1(2) . 4_566 ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 4_566 . ?
O9 C34 O8 125.5(2) . . ?
O9 C34 C28 116.9(2) . . ?
O8 C34 C28 117.6(2) . . ?
O11 C35 O10 125.2(2) . . ?
O11 C35 C31 117.7(2) . . ?
O10 C35 C31 117.1(2) . . ?
C11 N1 C12 117.7(2) . . ?
C11 N1 Co1 121.30(16) . . ?
C12 N1 Co1 119.92(16) . . ?
C17 N2 C18 115.5(3) . . ?
C17 N2 Co2 121.5(2) . . ?
C18 N2 Co2 123.01(19) . . ?
C2 O2 C8 119.7(2) . . ?
C4 O3 C14 117.8(2) . . ?
C26 O4 Co1 134.74(17) . . ?
C26 O5 Co2 119.85(16) . . ?
C27 O6 Co1 116.57(16) . . ?
C27 O7 Co2 138.00(17) . . ?
C34 O8 Co1 123.11(16) . . ?
C34 O9 Co2 129.96(17) . . ?
C35 O10 Co1 131.72(17) . . ?
C35 O11 Co2 122.52(16) . . ?

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 O2 -180.0(3) . . . . ?
C7 C1 C2 O2 -1.8(4) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C7 C1 C2 C3 178.1(3) . . . . ?
O2 C2 C3 C4 178.9(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 O3 -178.5(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
O3 C4 C5 C6 178.5(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C7 C1 C6 C5 -178.0(3) . . . . ?
C6 C1 C7 O1 -4.5(5) . . . . ?
C2 C1 C7 O1 177.4(3) . . . . ?
O2 C8 C9 C13 39.7(3) . . . . ?
O2 C8 C9 C10 -140.7(3) . . . . ?
C13 C9 C10 C11 -2.7(4) . . . . ?
C8 C9 C10 C11 177.6(2) . . . . ?
C9 C10 C11 N1 0.3(4) . . . . ?
N1 C12 C13 C9 -0.6(4) . . . . ?
C10 C9 C13 C12 2.9(4) . . . . ?
C8 C9 C13 C12 -177.5(3) . . . . ?
C19 C15 C16 C17 5.8(6) . . . . ?
C14 C15 C16 C17 -177.3(4) 1_455 . . . ?
C15 C16 C17 N2 0.3(8) . . . . ?
C16 C15 C19 C18 -6.1(6) . . . . ?
C14 C15 C19 C18 176.9(4) 1_455 . . . ?
N2 C18 C19 C15 0.4(7) . . . . ?
C25 C20 C21 C22 1.2(4) . . . . ?
C26 C20 C21 C22 -177.2(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C21 C22 C23 C27 177.2(2) . . . 4_575 ?
C22 C23 C24 C25 1.2(4) . . . . ?
C27 C23 C24 C25 -177.1(2) 4_575 . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C21 C20 C25 C24 -1.1(4) . . . . ?
C26 C20 C25 C24 177.3(2) . . . . ?
C21 C20 C26 O4 -7.6(4) . . . . ?
C25 C20 C26 O4 174.1(2) . . . . ?
C21 C20 C26 O5 172.1(2) . . . . ?
C25 C20 C26 O5 -6.3(4) . . . . ?
C33 C28 C29 C30 -0.4(4) . . . 4_566 ?
C34 C28 C29 C30 178.1(3) . . . 4_566 ?
C29 C30 C31 C32 -0.7(4) 4_565 . . . ?
C29 C30 C31 C35 178.2(3) 4_565 . . . ?
C30 C31 C32 C33 0.7(4) . . . 4_565 ?
C35 C31 C32 C33 -178.2(3) . . . 4_565 ?
C29 C28 C33 C32 0.3(4) . . . 4_566 ?
C34 C28 C33 C32 -178.2(3) . . . 4_566 ?
C33 C28 C34 O9 178.5(3) . . . . ?
C29 C28 C34 O9 0.0(4) . . . . ?
C33 C28 C34 O8 -1.9(4) . . . . ?
C29 C28 C34 O8 179.6(2) . . . . ?
C32 C31 C35 O11 178.0(3) . . . . ?
C30 C31 C35 O11 -0.9(4) . . . . ?
C32 C31 C35 O10 -2.4(4) . . . . ?
C30 C31 C35 O10 178.7(3) . . . . ?
C10 C11 N1 C12 2.0(4) . . . . ?
C10 C11 N1 Co1 -166.1(2) . . . . ?
C13 C12 N1 C11 -1.8(4) . . . . ?
C13 C12 N1 Co1 166.5(2) . . . . ?
C16 C17 N2 C18 -5.9(6) . . . . ?
C16 C17 N2 Co2 173.9(4) . . . . ?
C19 C18 N2 C17 5.6(6) . . . . ?
C19 C18 N2 Co2 -174.2(4) . . . . ?
C3 C2 O2 C8 -8.9(4) . . . . ?
C1 C2 O2 C8 171.0(2) . . . . ?
C9 C8 O2 C2 -169.7(2) . . . . ?
C3 C4 O3 C14 4.6(4) . . . . ?
C5 C4 O3 C14 -175.9(3) . . . . ?
C15 C14 O3 C4 170.8(2) 1_655 . . . ?
O5 C26 O4 Co1 -14.8(4) . . . . ?
C20 C26 O4 Co1 164.81(17) . . . . ?
O4 C26 O5 Co2 4.8(4) . . . . ?
C20 C26 O5 Co2 -174.83(16) . . . . ?
O7 C27 O6 Co1 -2.2(3) . . . . ?
C23 C27 O6 Co1 176.74(16) 4_576 . . . ?
O6 C27 O7 Co2 -7.3(4) . . . . ?
C23 C27 O7 Co2 173.75(17) 4_576 . . . ?
O9 C34 O8 Co1 -17.9(4) . . . . ?
C28 C34 O8 Co1 162.56(16) . . . . ?
O8 C34 O9 Co2 5.2(4) . . . . ?
C28 C34 O9 Co2 -175.22(16) . . . . ?
O11 C35 O10 Co1 -9.6(4) . . . . ?
C31 C35 O10 Co1 170.88(17) . . . . ?
O10 C35 O11 Co2 -3.7(4) . . . . ?
C31 C35 O11 Co2 175.87(16) . . . . ?

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
_geom_hbond_publ_flag
C18 H18 O9 0.95 2.62 3.204(4) 120.5 . yes
C17 H17 O5 0.95 2.57 3.144(4) 119.3 . yes
C12 H12 O10 0.95 2.53 3.029(3) 112.8 . yes
C11 H11 O1 0.95 2.46 3.226(3) 138.0 2_656 yes
C8 H8B O6 0.99 2.52 3.501(3) 172.9 3_667 yes
C18 H18 O9 0.95 2.62 3.204(4) 120.5 . yes
C17 H17 O5 0.95 2.57 3.144(4) 119.3 . yes
C12 H12 O10 0.95 2.53 3.029(3) 112.8 . yes
C11 H11 O1 0.95 2.46 3.226(3) 138.0 2_656 yes
C8 H8B O6 0.99 2.52 3.501(3) 172.9 3_667 yes
C8 H8B O6 0.99 2.52 3.501(3) 172.9 3_667 yes
C11 H11 O1 0.95 2.46 3.226(3) 138.0 2_656 yes
C12 H12 O10 0.95 2.53 3.029(3) 112.8 . yes
C17 H17 O5 0.95 2.57 3.144(4) 119.3 . yes
C18 H18 O9 0.95 2.62 3.204(4) 120.5 . yes

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.060



_smtbx_masks_special_details     
;
A solvent mask was calculated and 125.3 electrons were
found in a volume of 487.8Å^3 in 2 void.
This is consistent with the presence of
2[C3H7NO],2[CH4O], 1[H2O] per formula unit
which account for 126.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 -0.010 -0.013 1948.0 500.0 '2 DMF,2MeOH, H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2




