# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 1840775'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
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                   7.4917(3)
_cell_length_b                   10.1964(5)
_cell_length_c                   10.7392(5)
_cell_angle_alpha                87.751(2)
_cell_angle_beta                 88.834(2)
_cell_angle_gamma                83.063(2)
_cell_volume                     813.62(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9891

_cell_measurement_theta_min      2.74

_cell_measurement_theta_max      28.31

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6169
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.068
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32358
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4040
_reflns_number_gt                3901
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0255P)²+1.2806P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0108(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4040
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.2531(2) 0.57001(14) 0.45240(14) 0.0057(3) Uani 1 1 d . . . . .
C2 C 0.2262(2) 0.46479(15) 0.37839(14) 0.0059(3) Uani 1 1 d . . . . .
H2 H 0.197231 0.480952 0.293004 0.007 Uiso 1 1 calc R U . . .
C3 C 0.2416(2) 0.33593(14) 0.42938(14) 0.0050(3) Uani 1 1 d . . . . .
C4 C 0.2826(2) 0.31273(15) 0.55505(14) 0.0056(3) Uani 1 1 d . . . . .
H4 H 0.294006 0.225021 0.589733 0.007 Uiso 1 1 calc R U . . .
C5 C 0.3069(2) 0.41749(15) 0.63001(14) 0.0052(3) Uani 1 1 d . . . . .
C6 C 0.2936(2) 0.54547(15) 0.57765(14) 0.0060(3) Uani 1 1 d . . . . .
H6 H 0.312337 0.616861 0.628136 0.007 Uiso 1 1 calc R U . . .
C7 C 0.2409(2) 0.70845(15) 0.39836(14) 0.0064(3) Uani 1 1 d . . . . .
C8 C 0.21271(19) 0.22433(14) 0.34691(14) 0.0050(3) Uani 1 1 d . . . . .
C9 C 0.35018(19) 0.39319(15) 0.76599(14) 0.0052(3) Uani 1 1 d . . . . .
C10 C -0.0775(2) -0.07038(15) 0.08876(14) 0.0075(3) Uani 1 1 d . . . . .
H10 H -0.135557 -0.121280 0.149663 0.009 Uiso 1 1 calc R U . . .
C11 C 0.1530(2) 0.04661(15) 0.02824(14) 0.0073(3) Uani 1 1 d . . . . .
H11 H 0.262273 0.080623 0.045163 0.009 Uiso 1 1 calc R U . . .
N1 N 0.07511(18) -0.02329(13) 0.11784(12) 0.0061(2) Uani 1 1 d . . . . .
O1 O 0.21185(16) 0.73004(11) 0.28324(10) 0.0087(2) Uani 1 1 d . . . . .
O2 O 0.25762(16) 0.80353(11) 0.46696(11) 0.0093(2) Uani 1 1 d . . . . .
O3 O 0.19680(15) 0.24765(11) 0.23238(10) 0.0078(2) Uani 1 1 d . . . . .
O4 O 0.20350(15) 0.11096(11) 0.39924(10) 0.0075(2) Uani 1 1 d . . . . .
O5 O 0.35732(15) 0.27773(11) 0.81246(10) 0.0076(2) Uani 1 1 d . . . . .
O6 O 0.37623(15) 0.49350(11) 0.82615(10) 0.0072(2) Uani 1 1 d . . . . .
O7 O 0.43899(16) -0.04893(12) 0.23014(11) 0.0091(2) Uani 1 1 d . . . . .
O8 O -0.07314(16) -0.06095(12) 0.36789(12) 0.0084(2) Uani 1 1 d . . . . .
O9 O 0.74429(16) 0.41007(12) 0.92568(12) 0.0095(2) Uani 1 1 d . . . . .
O10 O 0.44020(17) 0.31218(11) 1.05236(12) 0.0086(2) Uani 1 1 d . . . . .
O11 O 0.14897(17) 0.72062(13) 0.85352(11) 0.0120(2) Uani 1 1 d . . . . .
O12 O 0.65383(17) 0.12779(12) 0.30240(12) 0.0118(2) Uani 1 1 d . . . . .
Zn1 Zn 0.18621(2) -0.05680(2) 0.30222(2) 0.00688(6) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.00314(7) Uani 1 2 d S . P . .
H7A H 0.496(4) 0.002(3) 0.253(2) 0.022(6) Uiso 1 1 d . . . . .
H7B H 0.502(3) -0.118(3) 0.224(2) 0.016(6) Uiso 1 1 d . . . . .
H8A H -0.144(3) -0.005(2) 0.349(2) 0.011(5) Uiso 1 1 d . . . . .
H8B H -0.090(3) -0.080(3) 0.432(3) 0.021(7) Uiso 1 1 d . . . . .
H9A H 0.746(4) 0.378(3) 0.863(3) 0.026(7) Uiso 1 1 d . . . . .
H9B H 0.787(4) 0.367(3) 0.977(3) 0.021(6) Uiso 1 1 d . . . . .
H10A H 0.401(4) 0.292(3) 0.995(3) 0.031(8) Uiso 1 1 d . . . . .
H10B H 0.369(4) 0.304(3) 1.105(3) 0.027(7) Uiso 1 1 d . . . . .
H11A H 0.047(4) 0.725(3) 0.826(3) 0.031(7) Uiso 1 1 d . . . . .
H11B H 0.204(4) 0.647(3) 0.833(2) 0.026(7) Uiso 1 1 d . . . . .
H12A H 0.663(4) 0.159(3) 0.366(3) 0.030(7) Uiso 1 1 d . . . . .
H12B H 0.702(4) 0.173(3) 0.249(3) 0.029(7) Uiso 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
C1 C6 1.391(2) . ?
C1 C2 1.396(2) . ?
C1 C7 1.498(2) . ?
C2 C3 1.396(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 C9 1.507(2) . ?
C6 H6 0.9500 . ?
C7 O2 1.2600(19) . ?
C7 O1 1.2658(19) . ?
C7 Zn1 2.5591(15) 1_565 ?
C8 O3 1.2489(18) . ?
C8 O4 1.2743(18) . ?
C9 O5 1.2561(19) . ?
C9 O6 1.2676(18) . ?
C10 N1 1.340(2) . ?
C10 C11 1.389(2) 2 ?
C10 H10 0.9500 . ?
C11 N1 1.3411(19) . ?
C11 H11 0.9500 . ?
N1 Zn1 2.1624(13) . ?
O1 Zn1 2.1760(11) 1_565 ?
O2 Zn1 2.2585(11) 1_565 ?
O4 Zn1 2.0560(11) . ?
O6 Co1 2.1083(11) . ?
O7 Zn1 2.0406(12) . ?
O7 H7A 0.76(3) . ?
O7 H7B 0.80(3) . ?
O8 Zn1 2.0582(12) . ?
O8 H8A 0.75(3) . ?
O8 H8B 0.71(3) . ?
O9 Co1 2.1023(12) . ?
O9 H9A 0.76(3) . ?
O9 H9B 0.74(3) . ?
O10 Co1 2.0729(12) . ?
O10 H10A 0.74(3) . ?
O10 H10B 0.78(3) . ?
O11 H11A 0.82(3) . ?
O11 H11B 0.84(3) . ?
O12 H12A 0.78(3) . ?
O12 H12B 0.83(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
C6 C1 C2 119.42(13) . . ?
C6 C1 C7 119.72(13) . . ?
C2 C1 C7 120.86(13) . . ?
C3 C2 C1 120.25(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.71(14) . . ?
C4 C3 C8 121.29(13) . . ?
C2 C3 C8 119.00(13) . . ?
C5 C4 C3 120.38(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.38(13) . . ?
C6 C5 C9 119.97(13) . . ?
C4 C5 C9 120.64(13) . . ?
C1 C6 C5 120.85(14) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 119.85(14) . . ?
O2 C7 C1 120.42(14) . . ?
O1 C7 C1 119.72(13) . . ?
O2 C7 Zn1 61.92(8) . 1_565 ?
O1 C7 Zn1 58.17(8) . 1_565 ?
C1 C7 Zn1 174.19(11) . 1_565 ?
O3 C8 O4 123.65(14) . . ?
O3 C8 C3 118.87(13) . . ?
O4 C8 C3 117.47(13) . . ?
O5 C9 O6 124.40(14) . . ?
O5 C9 C5 119.17(13) . . ?
O6 C9 C5 116.42(13) . . ?
N1 C10 C11 121.63(14) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.44(14) . 2 ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 2 . ?
C10 N1 C11 116.93(13) . . ?
C10 N1 Zn1 120.99(10) . . ?
C11 N1 Zn1 122.07(10) . . ?
C7 O1 Zn1 92.21(9) . 1_565 ?
C7 O2 Zn1 88.60(9) . 1_565 ?
C8 O4 Zn1 123.41(10) . . ?
C9 O6 Co1 128.60(10) . . ?
Zn1 O7 H7A 120(2) . . ?
Zn1 O7 H7B 117.0(17) . . ?
H7A O7 H7B 108(3) . . ?
Zn1 O8 H8A 118.9(18) . . ?
Zn1 O8 H8B 120(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9A 120(2) . . ?
Co1 O9 H9B 106(2) . . ?
H9A O9 H9B 114(3) . . ?
Co1 O10 H10A 102(2) . . ?
Co1 O10 H10B 119(2) . . ?
H10A O10 H10B 106(3) . . ?
H11A O11 H11B 107(3) . . ?
H12A O12 H12B 107(3) . . ?
O7 Zn1 O4 90.58(5) . . ?
O7 Zn1 O8 177.53(5) . . ?
O4 Zn1 O8 89.80(5) . . ?
O7 Zn1 N1 90.33(5) . . ?
O4 Zn1 N1 115.23(5) . . ?
O8 Zn1 N1 87.30(5) . . ?
O7 Zn1 O1 91.21(5) . 1_545 ?
O4 Zn1 O1 153.35(4) . 1_545 ?
O8 Zn1 O1 89.55(5) . 1_545 ?
N1 Zn1 O1 91.35(5) . 1_545 ?
O7 Zn1 O2 98.52(5) . 1_545 ?
O4 Zn1 O2 94.43(4) . 1_545 ?
O8 Zn1 O2 83.88(5) . 1_545 ?
N1 Zn1 O2 149.02(4) . 1_545 ?
O1 Zn1 O2 59.03(4) 1_545 1_545 ?
O7 Zn1 C7 97.15(5) . 1_545 ?
O4 Zn1 C7 123.91(5) . 1_545 ?
O8 Zn1 C7 84.66(5) . 1_545 ?
N1 Zn1 C7 120.15(5) . 1_545 ?
O1 Zn1 C7 29.62(5) 1_545 1_545 ?
O2 Zn1 C7 29.49(4) 1_545 1_545 ?
O10 Co1 O10 180.0 . 2_667 ?
O10 Co1 O9 87.61(5) . . ?
O10 Co1 O9 92.39(5) 2_667 . ?
O10 Co1 O9 92.39(5) . 2_667 ?
O10 Co1 O9 87.61(5) 2_667 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O10 Co1 O6 91.89(5) . . ?
O10 Co1 O6 88.11(5) 2_667 . ?
O9 Co1 O6 90.56(5) . . ?
O9 Co1 O6 89.44(5) 2_667 . ?
O10 Co1 O6 88.11(5) . 2_667 ?
O10 Co1 O6 91.89(5) 2_667 2_667 ?
O9 Co1 O6 89.44(5) . 2_667 ?
O9 Co1 O6 90.56(5) 2_667 2_667 ?
O6 Co1 O6 180.0 . 2_667 ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_140K
_database_code_depnum_ccdc_archive 'CCDC 1840786'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5057(3)
_cell_length_b                   10.1962(4)
_cell_length_c                   10.7404(4)
_cell_angle_alpha                87.7140(10)
_cell_angle_beta                 88.893(2)
_cell_angle_gamma                83.112(2)
_cell_volume                     815.29(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9792

_cell_measurement_theta_min      2.71

_cell_measurement_theta_max      28.31

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6123
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.063
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32478
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4054
_reflns_number_gt                3881
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0236P)²+1.1018P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0109(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4054
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.2529(2) 0.56981(14) 0.45251(14) 0.0076(3) Uani 1 1 d . . . . .
C2 C 0.2261(2) 0.46460(15) 0.37865(14) 0.0077(3) Uani 1 1 d . . . . .
H2 H 0.197173 0.480736 0.293258 0.009 Uiso 1 1 calc R U . . .
C3 C 0.2417(2) 0.33574(14) 0.42965(14) 0.0068(3) Uani 1 1 d . . . . .
C4 C 0.2829(2) 0.31246(15) 0.55525(14) 0.0075(3) Uani 1 1 d . . . . .
H4 H 0.294597 0.224721 0.589912 0.009 Uiso 1 1 calc R U . . .
C5 C 0.3070(2) 0.41729(15) 0.63020(14) 0.0067(3) Uani 1 1 d . . . . .
C6 C 0.2934(2) 0.54516(15) 0.57784(14) 0.0083(3) Uani 1 1 d . . . . .
H6 H 0.312103 0.616559 0.628320 0.010 Uiso 1 1 calc R U . . .
C7 C 0.2405(2) 0.70833(15) 0.39843(14) 0.0084(3) Uani 1 1 d . . . . .
C8 C 0.2129(2) 0.22422(15) 0.34714(14) 0.0068(3) Uani 1 1 d . . . . .
C9 C 0.3504(2) 0.39297(15) 0.76616(14) 0.0070(3) Uani 1 1 d . . . . .
C10 C -0.0772(2) -0.07054(16) 0.08866(14) 0.0100(3) Uani 1 1 d . . . . .
H10 H -0.135064 -0.121524 0.149545 0.012 Uiso 1 1 calc R U . . .
C11 C 0.1527(2) 0.04678(16) 0.02828(14) 0.0099(3) Uani 1 1 d . . . . .
H11 H 0.261626 0.080984 0.045230 0.012 Uiso 1 1 calc R U . . .
N1 N 0.07526(18) -0.02336(13) 0.11781(12) 0.0082(2) Uani 1 1 d . . . . .
O1 O 0.21162(17) 0.72995(11) 0.28342(10) 0.0117(2) Uani 1 1 d . . . . .
O2 O 0.25716(17) 0.80332(11) 0.46703(11) 0.0125(2) Uani 1 1 d . . . . .
O3 O 0.19707(16) 0.24736(11) 0.23266(10) 0.0105(2) Uani 1 1 d . . . . .
O4 O 0.20392(16) 0.11079(11) 0.39945(10) 0.0100(2) Uani 1 1 d . . . . .
O5 O 0.35788(16) 0.27751(11) 0.81265(10) 0.0102(2) Uani 1 1 d . . . . .
O6 O 0.37609(16) 0.49326(11) 0.82625(10) 0.0099(2) Uani 1 1 d . . . . .
O7 O 0.43867(16) -0.04905(13) 0.23041(12) 0.0123(2) Uani 1 1 d . . . . .
O8 O -0.07277(17) -0.06073(13) 0.36774(12) 0.0113(2) Uani 1 1 d . . . . .
O9 O 0.74350(17) 0.41004(13) 0.92565(12) 0.0128(2) Uani 1 1 d . . . . .
O10 O 0.44029(17) 0.31218(12) 1.05261(12) 0.0116(2) Uani 1 1 d . . . . .
O11 O 0.14850(18) 0.72024(13) 0.85342(12) 0.0162(3) Uani 1 1 d . . . . .
O12 O 0.65397(18) 0.12778(13) 0.30223(13) 0.0159(2) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.00524(7) Uani 1 2 d S . P . .
Zn1 Zn 0.18635(2) -0.05677(2) 0.30236(2) 0.00896(6) Uani 1 1 d . . . . .
H8A H -0.143(3) -0.006(3) 0.349(2) 0.016(6) Uiso 1 1 d . . . . .
H7B H 0.502(3) -0.118(3) 0.224(2) 0.018(6) Uiso 1 1 d . . . . .
H11B H 0.203(4) 0.647(3) 0.833(3) 0.030(7) Uiso 1 1 d . . . . .
H9B H 0.786(4) 0.368(3) 0.976(3) 0.025(7) Uiso 1 1 d . . . . .
H8B H -0.090(3) -0.080(3) 0.433(3) 0.022(6) Uiso 1 1 d . . . . .
H7A H 0.493(3) 0.000(3) 0.253(2) 0.021(6) Uiso 1 1 d . . . . .
H10B H 0.370(4) 0.303(3) 1.105(3) 0.025(7) Uiso 1 1 d . . . . .
H11A H 0.046(4) 0.724(3) 0.826(3) 0.037(8) Uiso 1 1 d . . . . .
H9A H 0.744(3) 0.377(3) 0.863(3) 0.025(7) Uiso 1 1 d . . . . .
H10A H 0.401(4) 0.291(3) 0.994(3) 0.033(8) Uiso 1 1 d . . . . .
H12A H 0.660(4) 0.160(3) 0.367(3) 0.031(7) Uiso 1 1 d . . . . .
H12B H 0.703(4) 0.173(3) 0.249(3) 0.032(7) Uiso 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
C1 C6 1.392(2) . ?
C1 C2 1.395(2) . ?
C1 C7 1.499(2) . ?
C2 C3 1.396(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 C9 1.507(2) . ?
C6 H6 0.9500 . ?
C7 O2 1.2593(19) . ?
C7 O1 1.2644(19) . ?
C7 Zn1 2.5597(15) 1_565 ?
C8 O3 1.2480(19) . ?
C8 O4 1.2741(18) . ?
C9 O5 1.2556(19) . ?
C9 O6 1.2665(18) . ?
C10 N1 1.341(2) . ?
C10 C11 1.388(2) 2 ?
C10 H10 0.9500 . ?
C11 N1 1.341(2) . ?
C11 H11 0.9500 . ?
N1 Zn1 2.1637(13) . ?
O1 Zn1 2.1774(11) 1_565 ?
O2 Zn1 2.2581(12) 1_565 ?
O4 Zn1 2.0555(11) . ?
O6 Co1 2.1083(11) . ?
O7 Zn1 2.0407(12) . ?
O7 H7B 0.80(3) . ?
O7 H7A 0.74(3) . ?
O8 Zn1 2.0594(12) . ?
O8 H8A 0.75(3) . ?
O8 H8B 0.73(3) . ?
O9 Co1 2.1022(12) . ?
O9 H9B 0.73(3) . ?
O9 H9A 0.76(3) . ?
O10 Co1 2.0730(12) . ?
O10 H10B 0.78(3) . ?
O10 H10A 0.75(3) . ?
O11 H11B 0.84(3) . ?
O11 H11A 0.83(3) . ?
O12 H12A 0.78(3) . ?
O12 H12B 0.83(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
C6 C1 C2 119.35(14) . . ?
C6 C1 C7 119.75(13) . . ?
C2 C1 C7 120.90(13) . . ?
C1 C2 C3 120.30(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.73(14) . . ?
C4 C3 C8 121.30(13) . . ?
C2 C3 C8 118.97(13) . . ?
C5 C4 C3 120.34(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.37(14) . . ?
C6 C5 C9 119.99(13) . . ?
C4 C5 C9 120.63(13) . . ?
C1 C6 C5 120.90(14) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 119.86(14) . . ?
O2 C7 C1 120.40(14) . . ?
O1 C7 C1 119.74(14) . . ?
O2 C7 Zn1 61.87(8) . 1_565 ?
O1 C7 Zn1 58.21(8) . 1_565 ?
C1 C7 Zn1 174.30(11) . 1_565 ?
O3 C8 O4 123.55(14) . . ?
O3 C8 C3 118.99(13) . . ?
O4 C8 C3 117.45(13) . . ?
O5 C9 O6 124.40(14) . . ?
O5 C9 C5 119.19(13) . . ?
O6 C9 C5 116.41(13) . . ?
N1 C10 C11 121.66(14) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.46(15) . 2 ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 2 . ?
C10 N1 C11 116.88(13) . . ?
C10 N1 Zn1 121.02(10) . . ?
C11 N1 Zn1 122.09(11) . . ?
C7 O1 Zn1 92.21(9) . 1_565 ?
C7 O2 Zn1 88.66(9) . 1_565 ?
C8 O4 Zn1 123.38(10) . . ?
C9 O6 Co1 128.60(10) . . ?
Zn1 O7 H7B 117.4(17) . . ?
Zn1 O7 H7A 119(2) . . ?
H7B O7 H7A 108(3) . . ?
Zn1 O8 H8A 119.0(18) . . ?
Zn1 O8 H8B 120(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9B 106(2) . . ?
Co1 O9 H9A 119(2) . . ?
H9B O9 H9A 115(3) . . ?
Co1 O10 H10B 120.2(19) . . ?
Co1 O10 H10A 102(2) . . ?
H10B O10 H10A 106(3) . . ?
H11B O11 H11A 106(3) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.00(7) . 2_667 ?
O10 Co1 O9 92.41(5) . 2_667 ?
O10 Co1 O9 87.59(5) 2_667 2_667 ?
O10 Co1 O9 87.59(5) . . ?
O10 Co1 O9 92.41(5) 2_667 . ?
O9 Co1 O9 180.00(7) 2_667 . ?
O10 Co1 O6 91.86(5) . . ?
O10 Co1 O6 88.14(5) 2_667 . ?
O9 Co1 O6 89.48(5) 2_667 . ?
O9 Co1 O6 90.52(5) . . ?
O10 Co1 O6 88.14(5) . 2_667 ?
O10 Co1 O6 91.86(5) 2_667 2_667 ?
O9 Co1 O6 90.52(5) 2_667 2_667 ?
O9 Co1 O6 89.48(5) . 2_667 ?
O6 Co1 O6 180.00(6) . 2_667 ?
O7 Zn1 O4 90.62(5) . . ?
O7 Zn1 O8 177.48(5) . . ?
O4 Zn1 O8 89.78(5) . . ?
O7 Zn1 N1 90.36(5) . . ?
O4 Zn1 N1 115.33(5) . . ?
O8 Zn1 N1 87.22(5) . . ?
O7 Zn1 O1 91.17(5) . 1_545 ?
O4 Zn1 O1 153.31(4) . 1_545 ?
O8 Zn1 O1 89.59(5) . 1_545 ?
N1 Zn1 O1 91.28(5) . 1_545 ?
O7 Zn1 O2 98.55(5) . 1_545 ?
O4 Zn1 O2 94.45(4) . 1_545 ?
O8 Zn1 O2 83.90(5) . 1_545 ?
N1 Zn1 O2 148.87(5) . 1_545 ?
O1 Zn1 O2 58.97(4) 1_545 1_545 ?
O7 Zn1 C7 97.11(5) . 1_545 ?
O4 Zn1 C7 123.91(5) . 1_545 ?
O8 Zn1 C7 84.72(5) . 1_545 ?
N1 Zn1 C7 120.04(5) . 1_545 ?
O1 Zn1 C7 29.58(5) 1_545 1_545 ?
O2 Zn1 C7 29.46(5) 1_545 1_545 ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_120K
_database_code_depnum_ccdc_archive 'CCDC 1840785'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.4983(4)
_cell_length_b                   10.1975(5)
_cell_length_c                   10.7404(5)
_cell_angle_alpha                87.741(2)
_cell_angle_beta                 88.851(2)
_cell_angle_gamma                83.088(2)
_cell_volume                     814.55(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9879

_cell_measurement_theta_min      2.72

_cell_measurement_theta_max      28.31

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6185
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33150
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4054
_reflns_number_gt                3900
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0209P)²+1.2696P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0106(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4054
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
C1 C 0.2530(2) 0.56989(15) 0.45246(14) 0.0067(3) Uani 1 1 d . . . . .
C2 C 0.2262(2) 0.46479(15) 0.37846(14) 0.0069(3) Uani 1 1 d . . . . .
H2 H 0.197384 0.480931 0.293061 0.008 Uiso 1 1 calc R U . . .
C3 C 0.2416(2) 0.33579(15) 0.42958(14) 0.0060(3) Uani 1 1 d . . . . .
C4 C 0.2827(2) 0.31258(15) 0.55516(14) 0.0067(3) Uani 1 1 d . . . . .
H4 H 0.294234 0.224878 0.589836 0.008 Uiso 1 1 calc R U . . .
C5 C 0.3069(2) 0.41742(15) 0.63014(14) 0.0061(3) Uani 1 1 d . . . . .
C6 C 0.2933(2) 0.54536(15) 0.57775(14) 0.0071(3) Uani 1 1 d . . . . .
H6 H 0.311855 0.616797 0.628242 0.009 Uiso 1 1 calc R U . . .
C7 C 0.2407(2) 0.70826(15) 0.39839(15) 0.0074(3) Uani 1 1 d . . . . .
C8 C 0.2127(2) 0.22442(15) 0.34703(14) 0.0061(3) Uani 1 1 d . . . . .
C9 C 0.3502(2) 0.39306(15) 0.76601(14) 0.0062(3) Uani 1 1 d . . . . .
C10 C -0.0774(2) -0.07038(16) 0.08871(15) 0.0089(3) Uani 1 1 d . . . . .
H10 H -0.135351 -0.121268 0.149621 0.011 Uiso 1 1 calc R U . . .
C11 C 0.1529(2) 0.04666(16) 0.02822(15) 0.0089(3) Uani 1 1 d . . . . .
H11 H 0.262022 0.080755 0.045107 0.011 Uiso 1 1 calc R U . . .
N1 N 0.07522(18) -0.02332(13) 0.11783(12) 0.0073(2) Uani 1 1 d . . . . .
O1 O 0.21172(16) 0.73004(11) 0.28339(11) 0.0102(2) Uani 1 1 d . . . . .
O2 O 0.25741(17) 0.80346(11) 0.46698(11) 0.0107(2) Uani 1 1 d . . . . .
O3 O 0.19688(16) 0.24755(11) 0.23257(10) 0.0093(2) Uani 1 1 d . . . . .
O4 O 0.20366(16) 0.11084(11) 0.39925(10) 0.0088(2) Uani 1 1 d . . . . .
O5 O 0.35759(16) 0.27765(11) 0.81252(10) 0.0089(2) Uani 1 1 d . . . . .
O6 O 0.37615(16) 0.49340(11) 0.82621(10) 0.0086(2) Uani 1 1 d . . . . .
O7 O 0.43891(16) -0.04902(13) 0.23023(12) 0.0108(2) Uani 1 1 d . . . . .
O8 O -0.07297(17) -0.06081(13) 0.36784(12) 0.0098(2) Uani 1 1 d . . . . .
O9 O 0.74388(17) 0.41009(13) 0.92570(12) 0.0112(2) Uani 1 1 d . . . . .
O10 O 0.44023(17) 0.31220(12) 1.05251(12) 0.0102(2) Uani 1 1 d . . . . .
O11 O 0.14875(18) 0.72052(13) 0.85344(12) 0.0142(2) Uani 1 1 d . . . . .
O12 O 0.65393(18) 0.12768(13) 0.30228(13) 0.0140(2) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.00428(7) Uani 1 2 d S . P . .
Zn1 Zn 0.18627(2) -0.05678(2) 0.30228(2) 0.00800(6) Uani 1 1 d . . . . .
H8A H -0.145(3) -0.006(3) 0.348(2) 0.015(6) Uiso 1 1 d . . . . .
H7B H 0.502(3) -0.118(3) 0.225(2) 0.019(6) Uiso 1 1 d . . . . .
H11B H 0.202(4) 0.647(3) 0.834(3) 0.028(7) Uiso 1 1 d . . . . .
H9B H 0.786(4) 0.366(3) 0.977(3) 0.026(7) Uiso 1 1 d . . . . .
H8B H -0.091(4) -0.080(3) 0.433(3) 0.025(7) Uiso 1 1 d . . . . .
H7A H 0.495(4) 0.002(3) 0.253(2) 0.022(6) Uiso 1 1 d . . . . .
H10B H 0.370(4) 0.304(3) 1.105(3) 0.027(7) Uiso 1 1 d . . . . .
H11A H 0.046(4) 0.723(3) 0.826(3) 0.038(8) Uiso 1 1 d . . . . .
H9A H 0.746(4) 0.377(3) 0.864(3) 0.025(7) Uiso 1 1 d . . . . .
H10A H 0.402(4) 0.290(3) 0.995(3) 0.027(7) Uiso 1 1 d . . . . .
H12A H 0.661(4) 0.159(3) 0.367(3) 0.028(7) Uiso 1 1 d . . . . .
H12B H 0.703(4) 0.173(3) 0.249(3) 0.032(7) Uiso 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
C1 C6 1.392(2) . ?
C1 C2 1.395(2) . ?
C1 C7 1.498(2) . ?
C2 C3 1.398(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(2) . ?
C3 C8 1.506(2) . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9500 . ?
C7 O2 1.2610(19) . ?
C7 O1 1.2648(19) . ?
C7 Zn1 2.5611(15) 1_565 ?
C8 O3 1.2480(19) . ?
C8 O4 1.2755(19) . ?
C9 O5 1.2557(19) . ?
C9 O6 1.2681(19) . ?
C10 N1 1.340(2) . ?
C10 C11 1.389(2) 2 ?
C10 H10 0.9500 . ?
C11 N1 1.341(2) . ?
C11 H11 0.9500 . ?
N1 Zn1 2.1631(13) . ?
O1 Zn1 2.1764(11) 1_565 ?
O2 Zn1 2.2584(12) 1_565 ?
O4 Zn1 2.0550(11) . ?
O6 Co1 2.1084(11) . ?
O7 Zn1 2.0412(12) . ?
O7 H7B 0.80(3) . ?
O7 H7A 0.76(3) . ?
O8 Zn1 2.0586(12) . ?
O8 H8A 0.75(3) . ?
O8 H8B 0.74(3) . ?
O9 Co1 2.1017(12) . ?
O9 H9B 0.75(3) . ?
O9 H9A 0.76(3) . ?
O10 Co1 2.0731(12) . ?
O10 H10B 0.78(3) . ?
O10 H10A 0.74(3) . ?
O11 H11B 0.84(3) . ?
O11 H11A 0.83(3) . ?
O12 H12A 0.78(3) . ?
O12 H12B 0.83(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
C6 C1 C2 119.45(14) . . ?
C6 C1 C7 119.74(14) . . ?
C2 C1 C7 120.81(14) . . ?
C1 C2 C3 120.20(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.74(14) . . ?
C4 C3 C8 121.36(13) . . ?
C2 C3 C8 118.90(13) . . ?
C3 C4 C5 120.36(14) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.35(14) . . ?
C6 C5 C9 120.04(13) . . ?
C4 C5 C9 120.60(13) . . ?
C1 C6 C5 120.88(14) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 119.72(14) . . ?
O2 C7 C1 120.44(14) . . ?
O1 C7 C1 119.84(14) . . ?
O2 C7 Zn1 61.83(8) . 1_565 ?
O1 C7 Zn1 58.11(8) . 1_565 ?
C1 C7 Zn1 174.27(11) . 1_565 ?
O3 C8 O4 123.49(14) . . ?
O3 C8 C3 119.03(13) . . ?
O4 C8 C3 117.48(13) . . ?
O5 C9 O6 124.35(14) . . ?
O5 C9 C5 119.25(13) . . ?
O6 C9 C5 116.40(13) . . ?
N1 C10 C11 121.69(15) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.44(15) . 2 ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 2 . ?
C10 N1 C11 116.86(14) . . ?
C10 N1 Zn1 121.02(11) . . ?
C11 N1 Zn1 122.11(11) . . ?
C7 O1 Zn1 92.32(9) . 1_565 ?
C7 O2 Zn1 88.68(9) . 1_565 ?
C8 O4 Zn1 123.50(10) . . ?
C9 O6 Co1 128.61(10) . . ?
Zn1 O7 H7B 117.1(18) . . ?
Zn1 O7 H7A 119(2) . . ?
H7B O7 H7A 108(3) . . ?
Zn1 O8 H8A 119.7(18) . . ?
Zn1 O8 H8B 121(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9B 106(2) . . ?
Co1 O9 H9A 120(2) . . ?
H9B O9 H9A 114(3) . . ?
Co1 O10 H10B 119(2) . . ?
Co1 O10 H10A 102(2) . . ?
H10B O10 H10A 107(3) . . ?
H11B O11 H11A 105(3) . . ?
H12A O12 H12B 108(3) . . ?
O10 Co1 O10 180.0 2_667 . ?
O10 Co1 O9 92.39(5) 2_667 . ?
O10 Co1 O9 87.61(5) . . ?
O10 Co1 O9 87.61(5) 2_667 2_667 ?
O10 Co1 O9 92.39(5) . 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O10 Co1 O6 91.89(5) 2_667 2_667 ?
O10 Co1 O6 88.11(5) . 2_667 ?
O9 Co1 O6 89.44(5) . 2_667 ?
O9 Co1 O6 90.56(5) 2_667 2_667 ?
O10 Co1 O6 88.11(5) 2_667 . ?
O10 Co1 O6 91.89(5) . . ?
O9 Co1 O6 90.56(5) . . ?
O9 Co1 O6 89.44(5) 2_667 . ?
O6 Co1 O6 180.00(6) 2_667 . ?
O7 Zn1 O4 90.60(5) . . ?
O7 Zn1 O8 177.51(5) . . ?
O4 Zn1 O8 89.78(5) . . ?
O7 Zn1 N1 90.34(5) . . ?
O4 Zn1 N1 115.25(5) . . ?
O8 Zn1 N1 87.27(5) . . ?
O7 Zn1 O1 91.19(5) . 1_545 ?
O4 Zn1 O1 153.33(4) . 1_545 ?
O8 Zn1 O1 89.57(5) . 1_545 ?
N1 Zn1 O1 91.34(5) . 1_545 ?
O7 Zn1 O2 98.52(5) . 1_545 ?
O4 Zn1 O2 94.46(4) . 1_545 ?
O8 Zn1 O2 83.90(5) . 1_545 ?
N1 Zn1 O2 148.96(5) . 1_545 ?
O1 Zn1 O2 58.98(4) 1_545 1_545 ?
O7 Zn1 C7 97.13(5) . 1_545 ?
O4 Zn1 C7 123.94(5) . 1_545 ?
O8 Zn1 C7 84.69(5) . 1_545 ?
N1 Zn1 C7 120.10(5) . 1_545 ?
O1 Zn1 C7 29.57(5) 1_545 1_545 ?
O2 Zn1 C7 29.49(5) 1_545 1_545 ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_260K
_database_code_depnum_ccdc_archive 'CCDC 1840780'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5903(3)
_cell_length_b                   10.1829(5)
_cell_length_c                   10.7270(5)
_cell_angle_alpha                87.424(2)
_cell_angle_beta                 89.206(2)
_cell_angle_gamma                83.038(2)
_cell_volume                     822.13(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9957

_cell_measurement_theta_min      2.70

_cell_measurement_theta_max      28.30

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6007
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.046
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33367
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4093
_reflns_number_gt                3836
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0247P)²+0.9691P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0109(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4093
_refine_ls_number_parameters     291
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
C1 C 0.2524(2) 0.56874(15) 0.45368(15) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.2264(2) 0.46363(16) 0.38007(15) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.198382 0.479665 0.296198 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2420(2) 0.33463(16) 0.43129(15) 0.0137(3) Uani 1 1 d . . . . .
C4 C 0.2833(2) 0.31100(16) 0.55705(15) 0.0143(3) Uani 1 1 d . . . . .
H4 H 0.294936 0.224873 0.591281 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3073(2) 0.41556(16) 0.63174(14) 0.0136(3) Uani 1 1 d . . . . .
C6 C 0.2928(2) 0.54375(16) 0.57900(15) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.310384 0.613681 0.628407 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2390(2) 0.70770(16) 0.39920(16) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.2140(2) 0.22305(16) 0.34896(15) 0.0138(3) Uani 1 1 d . . . . .
C9 C 0.3517(2) 0.39120(16) 0.76790(15) 0.0139(3) Uani 1 1 d . . . . .
C10 C -0.0738(2) -0.07179(18) 0.08854(16) 0.0192(3) Uani 1 1 d . . . . .
H10 H -0.128131 -0.122894 0.148159 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1495(2) 0.04801(18) 0.02820(16) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.254434 0.082428 0.044635 0.023 Uiso 1 1 calc R U . . .
N1 N 0.0757(2) -0.02318(14) 0.11784(13) 0.0159(3) Uani 1 1 d . . . . .
O1 O 0.2105(2) 0.72989(12) 0.28422(12) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.2550(2) 0.80233(12) 0.46761(13) 0.0248(3) Uani 1 1 d . . . . .
O3 O 0.19871(19) 0.24633(13) 0.23442(11) 0.0223(3) Uani 1 1 d . . . . .
O4 O 0.20542(18) 0.10959(12) 0.40132(11) 0.0197(3) Uani 1 1 d . . . . .
O5 O 0.36018(18) 0.27582(12) 0.81503(11) 0.0196(3) Uani 1 1 d . . . . .
O6 O 0.37638(19) 0.49166(12) 0.82739(11) 0.0209(3) Uani 1 1 d . . . . .
O7 O 0.43675(19) -0.04880(15) 0.23166(14) 0.0245(3) Uani 1 1 d . . . . .
O8 O -0.07182(18) -0.05736(14) 0.36700(12) 0.0225(3) Uani 1 1 d D . . . .
O9 O 0.7406(2) 0.40965(16) 0.92579(15) 0.0275(3) Uani 1 1 d . . . . .
O10 O 0.4428(2) 0.31130(14) 1.05546(14) 0.0237(3) Uani 1 1 d . . . . .
O11 O 0.1461(3) 0.7200(2) 0.85272(17) 0.0323(6) Uani 0.867(6) 1 d . . P A 1
O11A O -0.014(3) 0.594(2) 0.932(2) 0.093(9) Uani 0.133(6) 1 d . . P A 2
O12 O 0.6514(2) 0.12968(17) 0.30070(18) 0.0359(4) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.01344(8) Uani 1 2 d S . P . .
Zn1 Zn 0.18688(3) -0.05614(2) 0.30306(2) 0.01651(7) Uani 1 1 d . . . . .
H8A H -0.150(3) 0.0022(19) 0.342(2) 0.030(7) Uiso 1 1 d D . . . .
H7B H 0.501(4) -0.118(3) 0.225(2) 0.033(7) Uiso 1 1 d . . . . .
H9B H 0.782(4) 0.373(3) 0.976(3) 0.044(9) Uiso 1 1 d . . . . .
H8B H -0.092(3) -0.082(2) 0.4403(12) 0.040(7) Uiso 1 1 d D . . . .
H7A H 0.489(4) 0.000(3) 0.255(3) 0.031(7) Uiso 1 1 d . . . . .
H10B H 0.370(4) 0.302(3) 1.107(3) 0.040(8) Uiso 1 1 d . . . . .
H9A H 0.741(4) 0.377(3) 0.864(3) 0.037(8) Uiso 1 1 d . . . . .
H10A H 0.405(4) 0.290(3) 1.001(3) 0.044(9) Uiso 1 1 d . . . . .
H12A H 0.655(4) 0.166(3) 0.366(3) 0.056(10) Uiso 1 1 d . . . . .
H12B H 0.685(4) 0.177(3) 0.245(3) 0.046(9) Uiso 1 1 d . . . . .
H11A H 0.201(5) 0.649(4) 0.837(3) 0.066(11) Uiso 1 1 d . . . . .
H11B H 0.050(6) 0.721(4) 0.829(3) 0.065(11) Uiso 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
C1 C6 1.388(2) . ?
C1 C2 1.393(2) . ?
C1 C7 1.499(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(2) . ?
C7 O1 1.261(2) . ?
C7 Zn1 2.5615(16) 1_565 ?
C8 O3 1.245(2) . ?
C8 O4 1.270(2) . ?
C9 O5 1.253(2) . ?
C9 O6 1.264(2) . ?
C10 N1 1.338(2) . ?
C10 C11 1.384(2) 2 ?
C10 H10 0.9300 . ?
C11 N1 1.336(2) . ?
C11 H11 0.9300 . ?
N1 Zn1 2.1658(14) . ?
O1 Zn1 2.1827(13) 1_565 ?
O2 Zn1 2.2531(13) 1_565 ?
O4 Zn1 2.0495(12) . ?
O6 Co1 2.0970(12) . ?
O7 Zn1 2.0440(14) . ?
O7 H7B 0.81(3) . ?
O7 H7A 0.72(3) . ?
O8 Zn1 2.0723(13) . ?
O8 H8A 0.830(9) . ?
O8 H8B 0.833(9) . ?
O9 Co1 2.1056(15) . ?
O9 H9B 0.69(3) . ?
O9 H9A 0.76(3) . ?
O10 Co1 2.0800(14) . ?
O10 H10B 0.79(3) . ?
O10 H10A 0.71(3) . ?
O11 H11A 0.81(4) . ?
O11 H11B 0.78(4) . ?
O12 H12A 0.81(4) . ?
O12 H12B 0.80(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
C6 C1 C2 119.29(15) . . ?
C6 C1 C7 119.77(14) . . ?
C2 C1 C7 120.94(15) . . ?
C1 C2 C3 120.41(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.65(15) . . ?
C4 C3 C8 121.25(14) . . ?
C2 C3 C8 119.10(14) . . ?
C5 C4 C3 120.35(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.33(14) . . ?
C4 C5 C9 120.82(14) . . ?
C6 C5 C9 119.85(14) . . ?
C1 C6 C5 120.95(15) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O2 C7 O1 119.77(15) . . ?
O2 C7 C1 120.35(15) . . ?
O1 C7 C1 119.89(15) . . ?
O2 C7 Zn1 61.58(9) . 1_565 ?
O1 C7 Zn1 58.38(9) . 1_565 ?
C1 C7 Zn1 174.91(13) . 1_565 ?
O3 C8 O4 123.47(15) . . ?
O3 C8 C3 118.97(14) . . ?
O4 C8 C3 117.56(14) . . ?
O5 C9 O6 124.40(15) . . ?
O5 C9 C5 119.27(14) . . ?
O6 C9 C5 116.33(14) . . ?
N1 C10 C11 121.72(16) . 2 ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 2 . ?
N1 C11 C10 121.62(16) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C11 N1 C10 116.66(14) . . ?
C11 N1 Zn1 122.28(12) . . ?
C10 N1 Zn1 121.05(11) . . ?
C7 O1 Zn1 92.16(10) . 1_565 ?
C7 O2 Zn1 89.08(10) . 1_565 ?
C8 O4 Zn1 122.84(11) . . ?
C9 O6 Co1 128.87(11) . . ?
Zn1 O7 H7B 118.0(19) . . ?
Zn1 O7 H7A 118(2) . . ?
H7B O7 H7A 109(3) . . ?
Zn1 O8 H8A 119.4(17) . . ?
Zn1 O8 H8B 120.2(18) . . ?
H8A O8 H8B 111.0(19) . . ?
Co1 O9 H9B 105(3) . . ?
Co1 O9 H9A 120(2) . . ?
H9B O9 H9A 118(3) . . ?
Co1 O10 H10B 120(2) . . ?
Co1 O10 H10A 102(3) . . ?
H10B O10 H10A 103(3) . . ?
H11A O11 H11B 108(4) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.0 2_667 . ?
O10 Co1 O6 91.93(5) 2_667 2_667 ?
O10 Co1 O6 88.07(5) . 2_667 ?
O10 Co1 O6 88.07(5) 2_667 . ?
O10 Co1 O6 91.93(5) . . ?
O6 Co1 O6 180.0 2_667 . ?
O10 Co1 O9 87.53(6) 2_667 2_667 ?
O10 Co1 O9 92.47(6) . 2_667 ?
O6 Co1 O9 90.42(6) 2_667 2_667 ?
O6 Co1 O9 89.58(6) . 2_667 ?
O10 Co1 O9 92.47(6) 2_667 . ?
O10 Co1 O9 87.53(6) . . ?
O6 Co1 O9 89.58(6) 2_667 . ?
O6 Co1 O9 90.42(6) . . ?
O9 Co1 O9 180.00(5) 2_667 . ?
O7 Zn1 O4 90.73(6) . . ?
O7 Zn1 O8 176.87(6) . . ?
O4 Zn1 O8 89.35(5) . . ?
O7 Zn1 N1 90.60(6) . . ?
O4 Zn1 N1 116.27(5) . . ?
O8 Zn1 N1 86.56(5) . . ?
O7 Zn1 O1 91.28(6) . 1_545 ?
O4 Zn1 O1 152.88(5) . 1_545 ?
O8 Zn1 O1 90.07(6) . 1_545 ?
N1 Zn1 O1 90.75(5) . 1_545 ?
O7 Zn1 O2 98.86(6) . 1_545 ?
O4 Zn1 O2 94.24(5) . 1_545 ?
O8 Zn1 O2 84.26(5) . 1_545 ?
N1 Zn1 O2 148.00(5) . 1_545 ?
O1 Zn1 O2 58.75(5) 1_545 1_545 ?
O7 Zn1 C7 97.23(6) . 1_545 ?
O4 Zn1 C7 123.58(5) . 1_545 ?
O8 Zn1 C7 85.32(6) . 1_545 ?
N1 Zn1 C7 119.37(5) . 1_545 ?
O1 Zn1 C7 29.46(5) 1_545 1_545 ?
O2 Zn1 C7 29.34(5) 1_545 1_545 ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_240K
_database_code_depnum_ccdc_archive 'CCDC 1840779'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5714(3)
_cell_length_b                   10.1868(4)
_cell_length_c                   10.7325(4)
_cell_angle_alpha                87.500(2)
_cell_angle_beta                 89.133(2)
_cell_angle_gamma                83.101(2)
_cell_volume                     820.96(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9847

_cell_measurement_theta_min      2.71

_cell_measurement_theta_max      28.29

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6077
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.049
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32742
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.710
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4081
_reflns_number_gt                3842
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0269P)²+0.9952P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0099(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4081
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.2526(2) 0.56902(16) 0.45336(15) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.2263(2) 0.46381(16) 0.37975(15) 0.0138(3) Uani 1 1 d . . . . .
H2 H 0.197668 0.479980 0.295115 0.017 Uiso 1 1 calc R U . . .
C3 C 0.2422(2) 0.33479(16) 0.43072(15) 0.0119(3) Uani 1 1 d . . . . .
C4 C 0.2832(2) 0.31142(16) 0.55647(15) 0.0130(3) Uani 1 1 d . . . . .
H4 H 0.294734 0.224469 0.591034 0.016 Uiso 1 1 calc R U . . .
C5 C 0.3073(2) 0.41601(16) 0.63126(15) 0.0121(3) Uani 1 1 d . . . . .
C6 C 0.2930(2) 0.54420(16) 0.57868(15) 0.0145(3) Uani 1 1 d . . . . .
H6 H 0.311003 0.614876 0.628622 0.017 Uiso 1 1 calc R U . . .
C7 C 0.2395(2) 0.70770(16) 0.39903(16) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.2140(2) 0.22333(16) 0.34845(15) 0.0122(3) Uani 1 1 d . . . . .
C9 C 0.3513(2) 0.39167(16) 0.76732(15) 0.0125(3) Uani 1 1 d . . . . .
C10 C -0.0746(2) -0.07128(18) 0.08860(16) 0.0175(3) Uani 1 1 d . . . . .
H10 H -0.130324 -0.122462 0.148900 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1503(2) 0.04758(18) 0.02825(16) 0.0173(3) Uani 1 1 d . . . . .
H11 H 0.256761 0.082159 0.044881 0.021 Uiso 1 1 calc R U . . .
N1 N 0.0756(2) -0.02324(14) 0.11780(13) 0.0143(3) Uani 1 1 d . . . . .
O1 O 0.2108(2) 0.72981(12) 0.28407(12) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.2555(2) 0.80252(12) 0.46748(13) 0.0223(3) Uani 1 1 d . . . . .
O3 O 0.19849(19) 0.24643(13) 0.23395(11) 0.0198(3) Uani 1 1 d . . . . .
O4 O 0.20523(18) 0.10984(12) 0.40080(11) 0.0177(3) Uani 1 1 d . . . . .
O5 O 0.35984(18) 0.27620(12) 0.81427(11) 0.0177(3) Uani 1 1 d . . . . .
O6 O 0.37604(19) 0.49212(12) 0.82706(11) 0.0184(3) Uani 1 1 d . . . . .
O7 O 0.43714(19) -0.04885(15) 0.23135(14) 0.0220(3) Uani 1 1 d . . . . .
O8 O -0.0716(2) -0.05848(16) 0.36697(14) 0.0203(3) Uani 1 1 d . . . . .
O9 O 0.7411(2) 0.40996(16) 0.92563(15) 0.0242(3) Uani 1 1 d . . . . .
O10 O 0.4422(2) 0.31157(14) 1.05460(14) 0.0211(3) Uani 1 1 d . . . . .
O11 O 0.1461(2) 0.71951(18) 0.85278(15) 0.0342(4) Uani 1 1 d . . . . .
O12 O 0.6525(2) 0.12902(17) 0.30118(17) 0.0310(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.01176(8) Uani 1 2 d S . P . .
Zn1 Zn 0.18684(3) -0.05637(2) 0.30289(2) 0.01498(7) Uani 1 1 d . . . . .
H7A H 0.490(4) 0.001(3) 0.254(3) 0.029(7) Uiso 1 1 d . . . . .
H7B H 0.498(4) -0.116(3) 0.224(3) 0.032(7) Uiso 1 1 d . . . . .
H8A H -0.141(4) -0.005(3) 0.348(2) 0.023(7) Uiso 1 1 d . . . . .
H8B H -0.088(4) -0.077(3) 0.427(3) 0.027(7) Uiso 1 1 d . . . . .
H9A H 0.742(4) 0.377(3) 0.863(3) 0.034(7) Uiso 1 1 d . . . . .
H9B H 0.781(4) 0.372(3) 0.974(3) 0.033(8) Uiso 1 1 d . . . . .
H10A H 0.404(4) 0.290(3) 0.997(3) 0.046(9) Uiso 1 1 d . . . . .
H10B H 0.372(4) 0.302(3) 1.108(3) 0.038(8) Uiso 1 1 d . . . . .
H11A H 0.021(6) 0.718(5) 0.819(4) 0.098(15) Uiso 1 1 d . . . . .
H11B H 0.211(5) 0.634(4) 0.829(4) 0.076(12) Uiso 1 1 d . . . . .
H12A H 0.660(4) 0.162(3) 0.367(3) 0.054(10) Uiso 1 1 d . . . . .
H12B H 0.690(4) 0.175(3) 0.247(3) 0.047(9) Uiso 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
C1 C6 1.390(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.497(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.393(2) . ?
C3 C8 1.505(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.392(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9400 . ?
C7 O2 1.257(2) . ?
C7 O1 1.262(2) . ?
C7 Zn1 2.5625(17) 1_565 ?
C8 O3 1.246(2) . ?
C8 O4 1.272(2) . ?
C9 O5 1.254(2) . ?
C9 O6 1.265(2) . ?
C10 N1 1.338(2) . ?
C10 C11 1.386(2) 2 ?
C10 H10 0.9400 . ?
C11 N1 1.336(2) . ?
C11 H11 0.9400 . ?
N1 Zn1 2.1663(14) . ?
O1 Zn1 2.1819(13) 1_565 ?
O2 Zn1 2.2549(13) 1_565 ?
O4 Zn1 2.0510(12) . ?
O6 Co1 2.1015(12) . ?
O7 Zn1 2.0427(14) . ?
O7 H7A 0.73(3) . ?
O7 H7B 0.79(3) . ?
O8 Zn1 2.0668(15) . ?
O8 H8A 0.74(3) . ?
O8 H8B 0.68(3) . ?
O9 Co1 2.1046(15) . ?
O9 H9A 0.77(3) . ?
O9 H9B 0.68(3) . ?
O10 Co1 2.0773(14) . ?
O10 H10A 0.74(4) . ?
O10 H10B 0.79(3) . ?
O11 H11A 1.02(5) . ?
O11 H11B 0.99(4) . ?
O12 H12A 0.81(4) . ?
O12 H12B 0.80(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
C6 C1 C2 119.30(15) . . ?
C6 C1 C7 119.75(15) . . ?
C2 C1 C7 120.95(15) . . ?
C1 C2 C3 120.48(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.55(15) . . ?
C4 C3 C8 121.32(14) . . ?
C2 C3 C8 119.13(14) . . ?
C5 C4 C3 120.44(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.34(15) . . ?
C4 C5 C9 120.79(14) . . ?
C6 C5 C9 119.86(14) . . ?
C1 C6 C5 120.88(15) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 119.73(15) . . ?
O2 C7 C1 120.37(15) . . ?
O1 C7 C1 119.90(15) . . ?
O2 C7 Zn1 61.62(9) . 1_565 ?
O1 C7 Zn1 58.30(9) . 1_565 ?
C1 C7 Zn1 174.77(13) . 1_565 ?
O3 C8 O4 123.40(15) . . ?
O3 C8 C3 119.05(14) . . ?
O4 C8 C3 117.54(14) . . ?
O5 C9 O6 124.36(15) . . ?
O5 C9 C5 119.27(14) . . ?
O6 C9 C5 116.36(14) . . ?
N1 C10 C11 121.73(16) . 2 ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 2 . ?
N1 C11 C10 121.59(16) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C11 N1 C10 116.68(15) . . ?
C11 N1 Zn1 122.26(12) . . ?
C10 N1 Zn1 121.05(11) . . ?
C7 O1 Zn1 92.22(10) . 1_565 ?
C7 O2 Zn1 89.00(10) . 1_565 ?
C8 O4 Zn1 123.00(11) . . ?
C9 O6 Co1 128.77(11) . . ?
Zn1 O7 H7A 119(2) . . ?
Zn1 O7 H7B 118(2) . . ?
H7A O7 H7B 110(3) . . ?
Zn1 O8 H8A 120(2) . . ?
Zn1 O8 H8B 120(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9A 120(2) . . ?
Co1 O9 H9B 105(3) . . ?
H9A O9 H9B 116(3) . . ?
Co1 O10 H10A 102(3) . . ?
Co1 O10 H10B 120(2) . . ?
H10A O10 H10B 106(3) . . ?
H11A O11 H11B 104(3) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.0 . 2_667 ?
O10 Co1 O6 91.90(5) . . ?
O10 Co1 O6 88.10(5) 2_667 . ?
O10 Co1 O6 88.10(5) . 2_667 ?
O10 Co1 O6 91.90(5) 2_667 2_667 ?
O6 Co1 O6 180.0 . 2_667 ?
O10 Co1 O9 87.56(6) . . ?
O10 Co1 O9 92.44(6) 2_667 . ?
O6 Co1 O9 90.46(6) . . ?
O6 Co1 O9 89.54(6) 2_667 . ?
O10 Co1 O9 92.44(6) . 2_667 ?
O10 Co1 O9 87.56(6) 2_667 2_667 ?
O6 Co1 O9 89.54(6) . 2_667 ?
O6 Co1 O9 90.46(6) 2_667 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O7 Zn1 O4 90.70(6) . . ?
O7 Zn1 O8 176.99(6) . . ?
O4 Zn1 O8 89.52(6) . . ?
O7 Zn1 N1 90.53(6) . . ?
O4 Zn1 N1 116.00(5) . . ?
O8 Zn1 N1 86.68(6) . . ?
O7 Zn1 O1 91.26(6) . 1_545 ?
O4 Zn1 O1 152.99(5) . 1_545 ?
O8 Zn1 O1 89.90(6) . 1_545 ?
N1 Zn1 O1 90.92(5) . 1_545 ?
O7 Zn1 O2 98.80(6) . 1_545 ?
O4 Zn1 O2 94.30(5) . 1_545 ?
O8 Zn1 O2 84.17(6) . 1_545 ?
N1 Zn1 O2 148.24(5) . 1_545 ?
O1 Zn1 O2 58.79(5) 1_545 1_545 ?
O7 Zn1 C7 97.19(6) . 1_545 ?
O4 Zn1 C7 123.67(5) . 1_545 ?
O8 Zn1 C7 85.17(6) . 1_545 ?
N1 Zn1 C7 119.56(6) . 1_545 ?
O1 Zn1 C7 29.48(5) 1_545 1_545 ?
O2 Zn1 C7 29.38(5) 1_545 1_545 ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_320K
_database_code_depnum_ccdc_archive 'CCDC 1840783'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.6514(4)
_cell_length_b                   10.1654(5)
_cell_length_c                   10.7076(5)
_cell_angle_alpha                87.165(2)
_cell_angle_beta                 89.370(2)
_cell_angle_gamma                82.714(2)
_cell_volume                     825.09(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    9980

_cell_measurement_theta_min      2.68

_cell_measurement_theta_max      28.31

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.5970
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.039
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33670
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4108
_reflns_number_gt                3743
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0291P)²+0.8576P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0090(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4108
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
C1 C 0.2510(3) 0.56884(17) 0.45477(16) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.2249(3) 0.46359(17) 0.38136(16) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.196599 0.479883 0.297299 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2408(2) 0.33442(17) 0.43294(16) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.2826(2) 0.31038(17) 0.55896(16) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.294274 0.223997 0.593542 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3069(2) 0.41479(17) 0.63334(16) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.2914(3) 0.54303(17) 0.58031(17) 0.0220(4) Uani 1 1 d . . . . .
H6 H 0.308357 0.612935 0.629805 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2368(3) 0.70803(18) 0.39996(18) 0.0239(4) Uani 1 1 d . . . . .
C8 C 0.2136(2) 0.22282(17) 0.35049(16) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.3527(2) 0.39005(17) 0.76961(16) 0.0189(3) Uani 1 1 d . . . . .
C10 C -0.0705(3) -0.0730(2) 0.08875(17) 0.0263(4) Uani 1 1 d . . . . .
H10 H -0.122653 -0.125090 0.148583 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1463(3) 0.0498(2) 0.02818(18) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.249218 0.085632 0.044555 0.031 Uiso 1 1 calc R U . . .
N1 N 0.0758(2) -0.02242(15) 0.11797(14) 0.0212(3) Uani 1 1 d . . . . .
O1 O 0.2088(2) 0.73060(14) 0.28485(13) 0.0323(3) Uani 1 1 d . . . . .
O2 O 0.2521(2) 0.80253(14) 0.46832(15) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.1984(2) 0.24608(15) 0.23606(13) 0.0319(3) Uani 1 1 d . . . . .
O4 O 0.2057(2) 0.10922(13) 0.40327(12) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.3613(2) 0.27474(13) 0.81755(12) 0.0267(3) Uani 1 1 d . . . . .
O6 O 0.3782(2) 0.49056(14) 0.82822(13) 0.0296(3) Uani 1 1 d . . . . .
O7 O 0.4352(2) -0.04869(17) 0.23301(17) 0.0335(4) Uani 1 1 d . . . . .
O8 O -0.0728(2) -0.05230(19) 0.36569(16) 0.0326(3) Uani 1 1 d . . . . .
O9 O 0.7389(3) 0.4075(2) 0.92686(19) 0.0394(4) Uani 1 1 d . . . . .
O10 O 0.4433(3) 0.31068(16) 1.05789(16) 0.0328(3) Uani 1 1 d . . . . .
O11 O 0.1452(4) 0.7217(3) 0.8518(3) 0.0464(10) Uani 0.679(8) 1 d . . P A 1
O11A O -0.0103(14) 0.5896(12) 0.9308(12) 0.125(6) Uani 0.321(8) 1 d . . P A 2
O12 O 0.6455(3) 0.1342(2) 0.2981(2) 0.0562(5) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.01940(9) Uani 1 2 d S . P . .
Zn1 Zn 0.18641(3) -0.05476(2) 0.30363(2) 0.02228(8) Uani 1 1 d . . . . .
H8A H -0.146(4) 0.002(3) 0.345(2) 0.026(7) Uiso 1 1 d . . . . .
H7B H 0.502(4) -0.116(3) 0.225(3) 0.038(7) Uiso 1 1 d . . . . .
H9B H 0.776(5) 0.378(4) 0.977(4) 0.074(15) Uiso 1 1 d . . . . .
H8B H -0.092(4) -0.071(3) 0.428(3) 0.054(10) Uiso 1 1 d . . . . .
H7A H 0.488(4) -0.004(3) 0.253(3) 0.034(8) Uiso 1 1 d . . . . .
H10B H 0.370(4) 0.303(3) 1.108(3) 0.051(9) Uiso 1 1 d . . . . .
H9A H 0.743(4) 0.375(3) 0.867(3) 0.043(9) Uiso 1 1 d . . . . .
H10A H 0.403(5) 0.291(4) 1.001(4) 0.061(11) Uiso 1 1 d . . . . .
H12A H 0.671(5) 0.182(4) 0.232(4) 0.063(11) Uiso 1 1 d . . . . .
H12B H 0.648(6) 0.175(5) 0.366(4) 0.098(15) Uiso 1 1 d . . . . .
H11A H 0.209(9) 0.656(7) 0.850(6) 0.16(3) Uiso 1 1 d . . . . .
H11B H 0.045(10) 0.721(7) 0.826(6) 0.16(3) Uiso 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
C1 C6 1.387(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.496(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(2) . ?
C3 C8 1.508(2) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9300 . ?
C7 O2 1.254(2) . ?
C7 O1 1.258(2) . ?
C7 Zn1 2.5601(18) 1_565 ?
C8 O3 1.240(2) . ?
C8 O4 1.268(2) . ?
C9 O5 1.250(2) . ?
C9 O6 1.262(2) . ?
C10 N1 1.336(3) . ?
C10 C11 1.383(3) 2 ?
C10 H10 0.9300 . ?
C11 N1 1.332(2) . ?
C11 H11 0.9300 . ?
N1 Zn1 2.1630(15) . ?
O1 Zn1 2.1859(14) 1_565 ?
O2 Zn1 2.2469(15) 1_565 ?
O4 Zn1 2.0446(13) . ?
O6 Co1 2.0831(13) . ?
O7 Zn1 2.0479(17) . ?
O7 H7B 0.81(3) . ?
O7 H7A 0.69(3) . ?
O8 Zn1 2.0822(17) . ?
O8 H8A 0.76(3) . ?
O8 H8B 0.71(4) . ?
O9 Co1 2.1083(19) . ?
O9 H9B 0.65(4) . ?
O9 H9A 0.73(3) . ?
O10 Co1 2.0889(16) . ?
O10 H10B 0.78(4) . ?
O10 H10A 0.74(4) . ?
O11 H11A 0.78(7) . ?
O11 H11B 0.82(8) . ?
O12 H12A 0.88(4) . ?
O12 H12B 0.86(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
C6 C1 C2 119.06(16) . . ?
C6 C1 C7 119.95(16) . . ?
C2 C1 C7 120.98(16) . . ?
C3 C2 C1 120.46(16) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.64(16) . . ?
C2 C3 C8 119.04(15) . . ?
C4 C3 C8 121.32(15) . . ?
C5 C4 C3 120.37(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.29(16) . . ?
C6 C5 C9 119.82(15) . . ?
C4 C5 C9 120.88(15) . . ?
C1 C6 C5 121.17(16) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O2 C7 O1 119.76(17) . . ?
O2 C7 C1 120.30(17) . . ?
O1 C7 C1 119.94(17) . . ?
O2 C7 Zn1 61.35(10) . 1_565 ?
O1 C7 Zn1 58.57(9) . 1_565 ?
C1 C7 Zn1 175.43(15) . 1_565 ?
O3 C8 O4 123.43(16) . . ?
O3 C8 C3 119.14(16) . . ?
O4 C8 C3 117.43(15) . . ?
O5 C9 O6 124.42(16) . . ?
O5 C9 C5 119.41(15) . . ?
O6 C9 C5 116.16(15) . . ?
N1 C10 C11 121.70(17) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.68(18) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C11 N1 C10 116.62(16) . . ?
C11 N1 Zn1 122.51(13) . . ?
C10 N1 Zn1 120.86(12) . . ?
C7 O1 Zn1 92.01(11) . 1_565 ?
C7 O2 Zn1 89.32(12) . 1_565 ?
C8 O4 Zn1 122.13(11) . . ?
C9 O6 Co1 129.26(12) . . ?
Zn1 O7 H7B 121(2) . . ?
Zn1 O7 H7A 121(2) . . ?
H7B O7 H7A 105(3) . . ?
Zn1 O8 H8A 122(2) . . ?
Zn1 O8 H8B 121(3) . . ?
H8A O8 H8B 107(3) . . ?
Co1 O9 H9B 101(4) . . ?
Co1 O9 H9A 122(2) . . ?
H9B O9 H9A 122(4) . . ?
Co1 O10 H10B 120(2) . . ?
Co1 O10 H10A 101(3) . . ?
H10B O10 H10A 102(4) . . ?
H11A O11 H11B 117(6) . . ?
H12A O12 H12B 113(4) . . ?
O6 Co1 O6 180.0 . 2_667 ?
O6 Co1 O10 91.90(6) . . ?
O6 Co1 O10 88.10(6) 2_667 . ?
O6 Co1 O10 88.10(6) . 2_667 ?
O6 Co1 O10 91.90(6) 2_667 2_667 ?
O10 Co1 O10 180.00(3) . 2_667 ?
O6 Co1 O9 90.31(7) . . ?
O6 Co1 O9 89.69(7) 2_667 . ?
O10 Co1 O9 87.40(8) . . ?
O10 Co1 O9 92.60(8) 2_667 . ?
O6 Co1 O9 89.69(7) . 2_667 ?
O6 Co1 O9 90.31(7) 2_667 2_667 ?
O10 Co1 O9 92.60(8) . 2_667 ?
O10 Co1 O9 87.40(8) 2_667 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O4 Zn1 O7 90.79(7) . . ?
O4 Zn1 O8 89.01(6) . . ?
O7 Zn1 O8 176.21(7) . . ?
O4 Zn1 N1 117.33(6) . . ?
O7 Zn1 N1 90.88(7) . . ?
O8 Zn1 N1 85.85(7) . . ?
O4 Zn1 O1 152.41(6) . 1_545 ?
O7 Zn1 O1 91.37(7) . 1_545 ?
O8 Zn1 O1 90.56(7) . 1_545 ?
N1 Zn1 O1 90.14(6) . 1_545 ?
O4 Zn1 O2 93.82(5) . 1_545 ?
O7 Zn1 O2 99.00(7) . 1_545 ?
O8 Zn1 O2 84.79(7) . 1_545 ?
N1 Zn1 O2 147.25(6) . 1_545 ?
O1 Zn1 O2 58.69(5) 1_545 1_545 ?
O4 Zn1 C7 123.14(6) . 1_545 ?
O7 Zn1 C7 97.25(7) . 1_545 ?
O8 Zn1 C7 86.02(7) . 1_545 ?
N1 Zn1 C7 118.70(6) . 1_545 ?
O1 Zn1 C7 29.42(6) 1_545 1_545 ?
O2 Zn1 C7 29.32(6) 1_545 1_545 ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_160K
_database_code_depnum_ccdc_archive 'CCDC 1840784'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5146(3)
_cell_length_b                   10.1954(5)
_cell_length_c                   10.7392(5)
_cell_angle_alpha                87.694(2)
_cell_angle_beta                 88.929(2)
_cell_angle_gamma                83.133(2)
_cell_volume                     816.13(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9978

_cell_measurement_theta_min      2.73

_cell_measurement_theta_max      28.31

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6145
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.061
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32554
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4058
_reflns_number_gt                3885
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0243P)²+1.0927P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0112(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4058
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0593
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2529(2) 0.56972(15) 0.45259(14) 0.0088(3) Uani 1 1 d . . . . .
C2 C 0.2262(2) 0.46452(15) 0.37876(14) 0.0088(3) Uani 1 1 d . . . . .
H2 H 0.197315 0.480683 0.293349 0.011 Uiso 1 1 calc R U . . .
C3 C 0.2417(2) 0.33567(15) 0.42968(14) 0.0077(3) Uani 1 1 d . . . . .
C4 C 0.2829(2) 0.31238(15) 0.55542(14) 0.0085(3) Uani 1 1 d . . . . .
H4 H 0.294648 0.224631 0.590110 0.010 Uiso 1 1 calc R U . . .
C5 C 0.3070(2) 0.41701(15) 0.63028(14) 0.0078(3) Uani 1 1 d . . . . .
C6 C 0.2933(2) 0.54512(15) 0.57785(14) 0.0092(3) Uani 1 1 d . . . . .
H6 H 0.311908 0.616525 0.628345 0.011 Uiso 1 1 calc R U . . .
C7 C 0.2403(2) 0.70821(15) 0.39851(15) 0.0097(3) Uani 1 1 d . . . . .
C8 C 0.2131(2) 0.22414(15) 0.34724(14) 0.0080(3) Uani 1 1 d . . . . .
C9 C 0.3505(2) 0.39278(15) 0.76617(14) 0.0081(3) Uani 1 1 d . . . . .
C10 C -0.0769(2) -0.07059(16) 0.08864(15) 0.0115(3) Uani 1 1 d . . . . .
H10 H -0.134563 -0.121610 0.149550 0.014 Uiso 1 1 calc R U . . .
C11 C 0.1523(2) 0.04687(16) 0.02820(15) 0.0112(3) Uani 1 1 d . . . . .
H11 H 0.261055 0.081218 0.045118 0.013 Uiso 1 1 calc R U . . .
N1 N 0.07535(18) -0.02339(13) 0.11777(12) 0.0094(2) Uani 1 1 d . . . . .
O1 O 0.21144(17) 0.72987(11) 0.28355(11) 0.0132(2) Uani 1 1 d . . . . .
O2 O 0.25698(17) 0.80317(11) 0.46703(11) 0.0142(2) Uani 1 1 d . . . . .
O3 O 0.19728(16) 0.24725(11) 0.23283(10) 0.0121(2) Uani 1 1 d . . . . .
O4 O 0.20413(16) 0.11061(11) 0.39961(10) 0.0115(2) Uani 1 1 d . . . . .
O5 O 0.35814(16) 0.27735(11) 0.81273(10) 0.0115(2) Uani 1 1 d . . . . .
O6 O 0.37592(16) 0.49318(11) 0.82633(10) 0.0114(2) Uani 1 1 d . . . . .
O7 O 0.43854(17) -0.04906(13) 0.23060(12) 0.0141(2) Uani 1 1 d . . . . .
O8 O -0.07248(17) -0.06047(13) 0.36767(12) 0.0127(2) Uani 1 1 d . . . . .
O9 O 0.74311(18) 0.41006(13) 0.92564(13) 0.0147(2) Uani 1 1 d . . . . .
O10 O 0.44054(18) 0.31214(12) 1.05294(12) 0.0132(2) Uani 1 1 d . . . . .
O11 O 0.14825(19) 0.72008(14) 0.85336(12) 0.0186(3) Uani 1 1 d . . . . .
O12 O 0.65403(19) 0.12776(13) 0.30211(14) 0.0182(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.00641(7) Uani 1 2 d S . P . .
Zn1 Zn 0.18641(3) -0.05674(2) 0.30243(2) 0.01011(7) Uani 1 1 d . . . . .
H8A H -0.144(3) -0.007(3) 0.348(2) 0.017(6) Uiso 1 1 d . . . . .
H7B H 0.502(3) -0.118(3) 0.224(2) 0.021(6) Uiso 1 1 d . . . . .
H11B H 0.204(4) 0.646(3) 0.833(3) 0.034(7) Uiso 1 1 d . . . . .
H9B H 0.787(4) 0.368(3) 0.977(3) 0.028(7) Uiso 1 1 d . . . . .
H8B H -0.090(3) -0.080(3) 0.431(3) 0.025(7) Uiso 1 1 d . . . . .
H7A H 0.493(4) 0.000(3) 0.253(2) 0.024(7) Uiso 1 1 d . . . . .
H10B H 0.369(4) 0.304(3) 1.106(3) 0.030(7) Uiso 1 1 d . . . . .
H11A H 0.045(4) 0.723(3) 0.825(3) 0.041(8) Uiso 1 1 d . . . . .
H9A H 0.743(4) 0.377(3) 0.863(3) 0.027(7) Uiso 1 1 d . . . . .
H10A H 0.401(4) 0.291(3) 0.996(3) 0.032(8) Uiso 1 1 d . . . . .
H12A H 0.660(4) 0.159(3) 0.367(3) 0.032(7) Uiso 1 1 d . . . . .
H12B H 0.702(4) 0.173(3) 0.249(3) 0.036(8) Uiso 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
C1 C6 1.391(2) . ?
C1 C2 1.395(2) . ?
C1 C7 1.498(2) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9500 . ?
C7 O2 1.2587(19) . ?
C7 O1 1.264(2) . ?
C7 Zn1 2.5605(15) 1_565 ?
C8 O3 1.2468(19) . ?
C8 O4 1.2749(19) . ?
C9 O5 1.2553(19) . ?
C9 O6 1.2673(19) . ?
C10 N1 1.340(2) . ?
C10 C11 1.387(2) 2 ?
C10 H10 0.9500 . ?
C11 N1 1.340(2) . ?
C11 H11 0.9500 . ?
N1 Zn1 2.1643(13) . ?
O1 Zn1 2.1785(12) 1_565 ?
O2 Zn1 2.2576(12) 1_565 ?
O4 Zn1 2.0545(11) . ?
O6 Co1 2.1080(11) . ?
O7 Zn1 2.0413(13) . ?
O7 H7B 0.81(3) . ?
O7 H7A 0.73(3) . ?
O8 Zn1 2.0595(13) . ?
O8 H8A 0.74(3) . ?
O8 H8B 0.72(3) . ?
O9 Co1 2.1024(13) . ?
O9 H9B 0.74(3) . ?
O9 H9A 0.77(3) . ?
O10 Co1 2.0733(12) . ?
O10 H10B 0.78(3) . ?
O10 H10A 0.73(3) . ?
O11 H11B 0.85(3) . ?
O11 H11A 0.83(3) . ?
O12 H12A 0.78(3) . ?
O12 H12B 0.82(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
C6 C1 C2 119.35(14) . . ?
C6 C1 C7 119.74(14) . . ?
C2 C1 C7 120.90(14) . . ?
C1 C2 C3 120.35(14) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 119.67(14) . . ?
C2 C3 C8 119.04(13) . . ?
C4 C3 C8 121.29(13) . . ?
C5 C4 C3 120.37(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.37(14) . . ?
C4 C5 C9 120.69(13) . . ?
C6 C5 C9 119.93(13) . . ?
C1 C6 C5 120.87(14) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 119.82(14) . . ?
O2 C7 C1 120.41(14) . . ?
O1 C7 C1 119.77(14) . . ?
O2 C7 Zn1 61.82(8) . 1_565 ?
O1 C7 Zn1 58.23(8) . 1_565 ?
C1 C7 Zn1 174.42(11) . 1_565 ?
O3 C8 O4 123.55(14) . . ?
O3 C8 C3 118.98(13) . . ?
O4 C8 C3 117.46(13) . . ?
O5 C9 O6 124.37(14) . . ?
O5 C9 C5 119.19(13) . . ?
O6 C9 C5 116.44(13) . . ?
N1 C10 C11 121.68(15) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.51(15) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C10 N1 C11 116.81(14) . . ?
C10 N1 Zn1 121.02(11) . . ?
C11 N1 Zn1 122.16(11) . . ?
C7 O1 Zn1 92.23(9) . 1_565 ?
C7 O2 Zn1 88.74(9) . 1_565 ?
C8 O4 Zn1 123.32(10) . . ?
C9 O6 Co1 128.59(10) . . ?
Zn1 O7 H7B 117.2(18) . . ?
Zn1 O7 H7A 119(2) . . ?
H7B O7 H7A 109(3) . . ?
Zn1 O8 H8A 120.0(19) . . ?
Zn1 O8 H8B 121(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9B 106(2) . . ?
Co1 O9 H9A 119(2) . . ?
H9B O9 H9A 115(3) . . ?
Co1 O10 H10B 120(2) . . ?
Co1 O10 H10A 103(2) . . ?
H10B O10 H10A 105(3) . . ?
H11B O11 H11A 107(3) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.0 . 2_667 ?
O10 Co1 O9 92.41(5) . 2_667 ?
O10 Co1 O9 87.59(5) 2_667 2_667 ?
O10 Co1 O9 87.59(5) . . ?
O10 Co1 O9 92.41(5) 2_667 . ?
O9 Co1 O9 180.0 2_667 . ?
O10 Co1 O6 88.09(5) . 2_667 ?
O10 Co1 O6 91.91(5) 2_667 2_667 ?
O9 Co1 O6 90.54(5) 2_667 2_667 ?
O9 Co1 O6 89.46(5) . 2_667 ?
O10 Co1 O6 91.91(5) . . ?
O10 Co1 O6 88.09(5) 2_667 . ?
O9 Co1 O6 89.46(5) 2_667 . ?
O9 Co1 O6 90.54(5) . . ?
O6 Co1 O6 180.00(7) 2_667 . ?
O7 Zn1 O4 90.63(5) . . ?
O7 Zn1 O8 177.46(5) . . ?
O4 Zn1 O8 89.73(5) . . ?
O7 Zn1 N1 90.40(5) . . ?
O4 Zn1 N1 115.42(5) . . ?
O8 Zn1 N1 87.17(5) . . ?
O7 Zn1 O1 91.18(5) . 1_545 ?
O4 Zn1 O1 153.25(5) . 1_545 ?
O8 Zn1 O1 89.63(5) . 1_545 ?
N1 Zn1 O1 91.25(5) . 1_545 ?
O7 Zn1 O2 98.54(5) . 1_545 ?
O4 Zn1 O2 94.45(4) . 1_545 ?
O8 Zn1 O2 83.94(5) . 1_545 ?
N1 Zn1 O2 148.78(5) . 1_545 ?
O1 Zn1 O2 58.91(4) 1_545 1_545 ?
O7 Zn1 C7 97.11(5) . 1_545 ?
O4 Zn1 C7 123.88(5) . 1_545 ?
O8 Zn1 C7 84.77(5) . 1_545 ?
N1 Zn1 C7 119.98(5) . 1_545 ?
O1 Zn1 C7 29.55(5) 1_545 1_545 ?
O2 Zn1 C7 29.44(5) 1_545 1_545 ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 1840782'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.6329(3)
_cell_length_b                   10.1735(5)
_cell_length_c                   10.7153(4)
_cell_angle_alpha                87.250(2)
_cell_angle_beta                 89.324(2)
_cell_angle_gamma                82.838(2)
_cell_volume                     824.62(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9822

_cell_measurement_theta_min      2.69

_cell_measurement_theta_max      28.30

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6054
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.040
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-II CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33630
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4104
_reflns_number_gt                3800
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0275P)²+0.7696P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0113(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4104
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.130
_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
C1 C 0.2516(2) 0.56864(16) 0.45435(16) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.2257(2) 0.46347(17) 0.38087(16) 0.0187(3) Uani 1 1 d . . . . .
H2 H 0.197575 0.479687 0.296864 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2415(2) 0.33438(16) 0.43224(15) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.2830(2) 0.31040(16) 0.55828(16) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.294606 0.224107 0.592709 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3071(2) 0.41486(16) 0.63286(15) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.2919(2) 0.54319(17) 0.57984(16) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.309013 0.613122 0.629280 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2377(3) 0.70775(17) 0.39986(17) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.2140(2) 0.22288(16) 0.34996(15) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.3524(2) 0.39033(17) 0.76905(15) 0.0169(3) Uani 1 1 d . . . . .
C10 C -0.0715(3) -0.07255(19) 0.08878(17) 0.0236(4) Uani 1 1 d . . . . .
H10 H -0.124314 -0.124375 0.148524 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1477(3) 0.04904(19) 0.02820(17) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.251400 0.084139 0.044557 0.028 Uiso 1 1 calc R U . . .
N1 N 0.0756(2) -0.02284(15) 0.11798(13) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.2096(2) 0.73034(13) 0.28461(12) 0.0287(3) Uani 1 1 d . . . . .
O2 O 0.2533(2) 0.80231(13) 0.46809(14) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.1988(2) 0.24603(14) 0.23545(12) 0.0282(3) Uani 1 1 d . . . . .
O4 O 0.2058(2) 0.10926(12) 0.40261(12) 0.0240(3) Uani 1 1 d . . . . .
O5 O 0.36101(19) 0.27494(13) 0.81683(12) 0.0239(3) Uani 1 1 d . . . . .
O6 O 0.3775(2) 0.49086(13) 0.82804(12) 0.0263(3) Uani 1 1 d . . . . .
O7 O 0.4358(2) -0.04861(16) 0.23250(16) 0.0298(3) Uani 1 1 d . . . . .
O8 O -0.0723(2) -0.05429(17) 0.36613(14) 0.0287(3) Uani 1 1 d . . . . .
O9 O 0.7394(2) 0.40855(19) 0.92630(18) 0.0349(4) Uani 1 1 d . . . . .
O10 O 0.4437(2) 0.31085(15) 1.05725(16) 0.0292(3) Uani 1 1 d . . . . .
O11 O 0.1454(4) 0.7208(3) 0.8522(2) 0.0404(8) Uani 0.741(7) 1 d . . P A 1
O11A O -0.0118(16) 0.5912(14) 0.9315(14) 0.116(6) Uani 0.259(7) 1 d . . P A 2
O12 O 0.6480(3) 0.1323(2) 0.2991(2) 0.0480(5) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.01710(9) Uani 1 2 d S . P . .
Zn1 Zn 0.18672(3) -0.05536(2) 0.30346(2) 0.01997(8) Uani 1 1 d . . . . .
H7B H 0.499(4) -0.117(3) 0.225(2) 0.031(7) Uiso 1 1 d . . . . .
H8A H -0.147(3) 0.003(3) 0.340(2) 0.027(6) Uiso 1 1 d D . . . .
H10A H 0.406(4) 0.292(3) 1.004(3) 0.047(9) Uiso 1 1 d . . . . .
H10B H 0.369(4) 0.301(3) 1.110(3) 0.049(9) Uiso 1 1 d . . . . .
H9A H 0.741(4) 0.376(3) 0.866(3) 0.044(9) Uiso 1 1 d . . . . .
H7A H 0.487(4) -0.001(3) 0.253(3) 0.036(8) Uiso 1 1 d . . . . .
H8B H -0.088(4) -0.078(3) 0.433(3) 0.044(8) Uiso 1 1 d D . . . .
H9B H 0.776(5) 0.377(4) 0.975(4) 0.061(12) Uiso 1 1 d . . . . .
H12B H 0.674(4) 0.182(3) 0.238(3) 0.054(10) Uiso 1 1 d . . . . .
H12A H 0.652(5) 0.171(4) 0.364(4) 0.077(12) Uiso 1 1 d . . . . .
H11A H 0.205(7) 0.654(6) 0.846(5) 0.110(18) Uiso 1 1 d . . . . .
H11B H 0.050(7) 0.720(5) 0.832(5) 0.104(18) Uiso 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
C1 C6 1.388(2) . ?
C1 C2 1.393(2) . ?
C1 C7 1.497(2) . ?
C2 C3 1.391(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(2) . ?
C3 C8 1.506(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9300 . ?
C7 O2 1.254(2) . ?
C7 O1 1.261(2) . ?
C7 Zn1 2.5619(17) 1_565 ?
C8 O3 1.242(2) . ?
C8 O4 1.270(2) . ?
C9 O5 1.252(2) . ?
C9 O6 1.263(2) . ?
C10 N1 1.334(2) . ?
C10 C11 1.386(3) 2 ?
C10 H10 0.9300 . ?
C11 N1 1.335(2) . ?
C11 H11 0.9300 . ?
N1 Zn1 2.1646(14) . ?
O1 Zn1 2.1843(13) 1_565 ?
O2 Zn1 2.2492(14) 1_565 ?
O4 Zn1 2.0470(12) . ?
O6 Co1 2.0874(12) . ?
O7 Zn1 2.0473(16) . ?
O7 H7B 0.80(3) . ?
O7 H7A 0.70(3) . ?
O8 Zn1 2.0791(15) . ?
O8 H8A 0.80(3) . ?
O8 H8B 0.76(3) . ?
O9 Co1 2.1072(17) . ?
O9 H9A 0.74(3) . ?
O9 H9B 0.65(4) . ?
O10 Co1 2.0857(15) . ?
O10 H10A 0.69(3) . ?
O10 H10B 0.81(3) . ?
O11 H11A 0.77(6) . ?
O11 H11B 0.76(6) . ?
O12 H12B 0.84(4) . ?
O12 H12A 0.82(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
C6 C1 C2 119.17(15) . . ?
C6 C1 C7 119.79(15) . . ?
C2 C1 C7 121.04(15) . . ?
C3 C2 C1 120.48(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.64(15) . . ?
C2 C3 C8 119.11(15) . . ?
C4 C3 C8 121.24(15) . . ?
C5 C4 C3 120.36(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.25(15) . . ?
C6 C5 C9 119.83(15) . . ?
C4 C5 C9 120.91(15) . . ?
C1 C6 C5 121.10(15) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O2 C7 O1 119.64(16) . . ?
O2 C7 C1 120.45(16) . . ?
O1 C7 C1 119.90(16) . . ?
O2 C7 Zn1 61.39(10) . 1_565 ?
O1 C7 Zn1 58.43(9) . 1_565 ?
C1 C7 Zn1 175.25(14) . 1_565 ?
O3 C8 O4 123.37(16) . . ?
O3 C8 C3 119.11(15) . . ?
O4 C8 C3 117.51(15) . . ?
O5 C9 O6 124.36(16) . . ?
O5 C9 C5 119.38(15) . . ?
O6 C9 C5 116.25(15) . . ?
N1 C10 C11 121.76(17) . 2 ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 2 . ?
N1 C11 C10 121.54(17) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C10 N1 C11 116.70(15) . . ?
C10 N1 Zn1 120.99(12) . . ?
C11 N1 Zn1 122.30(12) . . ?
C7 O1 Zn1 92.10(11) . 1_565 ?
C7 O2 Zn1 89.31(11) . 1_565 ?
C8 O4 Zn1 122.40(11) . . ?
C9 O6 Co1 129.15(12) . . ?
Zn1 O7 H7B 118.9(19) . . ?
Zn1 O7 H7A 120(2) . . ?
H7B O7 H7A 108(3) . . ?
Zn1 O8 H8A 119.3(18) . . ?
Zn1 O8 H8B 119(2) . . ?
H8A O8 H8B 114(3) . . ?
Co1 O9 H9A 121(2) . . ?
Co1 O9 H9B 102(3) . . ?
H9A O9 H9B 120(4) . . ?
Co1 O10 H10A 101(3) . . ?
Co1 O10 H10B 120(2) . . ?
H10A O10 H10B 103(3) . . ?
H11A O11 H11B 114(5) . . ?
H12B O12 H12A 110(4) . . ?
O10 Co1 O10 180.0 2_667 . ?
O10 Co1 O6 88.02(6) 2_667 . ?
O10 Co1 O6 91.98(6) . . ?
O10 Co1 O6 91.98(6) 2_667 2_667 ?
O10 Co1 O6 88.02(6) . 2_667 ?
O6 Co1 O6 180.0 . 2_667 ?
O10 Co1 O9 92.55(7) 2_667 . ?
O10 Co1 O9 87.45(7) . . ?
O6 Co1 O9 90.32(7) . . ?
O6 Co1 O9 89.68(7) 2_667 . ?
O10 Co1 O9 87.45(7) 2_667 2_667 ?
O10 Co1 O9 92.55(7) . 2_667 ?
O6 Co1 O9 89.68(7) . 2_667 ?
O6 Co1 O9 90.32(7) 2_667 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O4 Zn1 O7 90.72(6) . . ?
O4 Zn1 O8 89.16(6) . . ?
O7 Zn1 O8 176.39(7) . . ?
O4 Zn1 N1 116.96(6) . . ?
O7 Zn1 N1 90.81(6) . . ?
O8 Zn1 N1 86.02(6) . . ?
O4 Zn1 O1 152.60(5) . 1_545 ?
O7 Zn1 O1 91.37(6) . 1_545 ?
O8 Zn1 O1 90.39(6) . 1_545 ?
N1 Zn1 O1 90.33(5) . 1_545 ?
O4 Zn1 O2 93.99(5) . 1_545 ?
O7 Zn1 O2 99.00(6) . 1_545 ?
O8 Zn1 O2 84.61(6) . 1_545 ?
N1 Zn1 O2 147.48(5) . 1_545 ?
O1 Zn1 O2 58.71(5) 1_545 1_545 ?
O4 Zn1 C7 123.29(6) . 1_545 ?
O7 Zn1 C7 97.32(6) . 1_545 ?
O8 Zn1 C7 85.75(6) . 1_545 ?
N1 Zn1 C7 118.93(6) . 1_545 ?
O1 Zn1 C7 29.47(5) 1_545 1_545 ?
O2 Zn1 C7 29.30(5) 1_545 1_545 ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_280K
_database_code_depnum_ccdc_archive 'CCDC 1840781'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.6121(4)
_cell_length_b                   10.1784(5)
_cell_length_c                   10.7213(5)
_cell_angle_alpha                87.353(2)
_cell_angle_beta                 89.260(2)
_cell_angle_gamma                82.962(2)
_cell_volume                     823.52(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    9826

_cell_measurement_theta_min      2.70

_cell_measurement_theta_max      28.32

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6043
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.043
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33550
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4098
_reflns_number_gt                3819
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0271P)²+0.9001P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0114(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4098
_refine_ls_number_parameters     291
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.2521(2) 0.56863(16) 0.45391(16) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.2262(2) 0.46354(16) 0.38039(15) 0.0170(3) Uani 1 1 d . . . . .
H2 H 0.198231 0.479640 0.296439 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2417(2) 0.33454(16) 0.43170(15) 0.0149(3) Uani 1 1 d . . . . .
C4 C 0.2833(2) 0.31067(16) 0.55766(15) 0.0158(3) Uani 1 1 d . . . . .
H4 H 0.294988 0.224470 0.591960 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3074(2) 0.41515(16) 0.63220(15) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.2925(2) 0.54349(16) 0.57946(16) 0.0176(3) Uani 1 1 d . . . . .
H6 H 0.309721 0.613434 0.628932 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2385(2) 0.70758(17) 0.39955(17) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.2141(2) 0.22288(16) 0.34938(15) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.3520(2) 0.39074(16) 0.76843(15) 0.0153(3) Uani 1 1 d . . . . .
C10 C -0.0727(3) -0.07204(19) 0.08863(16) 0.0213(4) Uani 1 1 d . . . . .
H10 H -0.126486 -0.123279 0.148388 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1486(3) 0.04863(19) 0.02817(16) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.252783 0.083596 0.044599 0.025 Uiso 1 1 calc R U . . .
N1 N 0.0757(2) -0.02309(14) 0.11789(13) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.2100(2) 0.73004(13) 0.28440(12) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.2542(2) 0.80233(13) 0.46783(13) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.1989(2) 0.24615(13) 0.23486(12) 0.0250(3) Uani 1 1 d . . . . .
O4 O 0.20561(19) 0.10944(12) 0.40185(12) 0.0217(3) Uani 1 1 d . . . . .
O5 O 0.36067(19) 0.27539(12) 0.81581(11) 0.0216(3) Uani 1 1 d . . . . .
O6 O 0.3768(2) 0.49130(13) 0.82768(12) 0.0236(3) Uani 1 1 d . . . . .
O7 O 0.4363(2) -0.04876(15) 0.23206(15) 0.0270(3) Uani 1 1 d . . . . .
O8 O -0.07185(19) -0.05611(15) 0.36667(13) 0.0254(3) Uani 1 1 d D . . . .
O10 O 0.4434(2) 0.31111(14) 1.05612(15) 0.0262(3) Uani 1 1 d . . . . .
O11 O 0.1459(3) 0.7201(2) 0.85246(19) 0.0354(7) Uani 0.808(7) 1 d . . P A 1
O11A O -0.014(2) 0.5937(17) 0.9325(18) 0.103(7) Uani 0.192(7) 1 d . . P . .
O12 O 0.6499(3) 0.13059(19) 0.3001(2) 0.0412(4) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.01516(8) Uani 1 2 d S . P . .
Zn1 Zn 0.18684(3) -0.05585(2) 0.30323(2) 0.01809(7) Uani 1 1 d . . . . .
H10B H 0.373(4) 0.302(3) 1.107(3) 0.040(8) Uiso 1 1 d . . . . .
H10A H 0.404(4) 0.290(3) 1.001(3) 0.049(9) Uiso 1 1 d . . . . .
H12A H 0.655(5) 0.169(4) 0.364(4) 0.067(11) Uiso 1 1 d . . . . .
H12B H 0.675(4) 0.178(3) 0.242(3) 0.049(9) Uiso 1 1 d . . . . .
O9 O 0.7402(2) 0.40908(16) 0.92611(14) 0.0305(3) Uani 1 1 d D . . . .
H7A H 0.489(4) 0.000(3) 0.254(3) 0.034(8) Uiso 1 1 d . . . . .
H8A H -0.147(3) 0.003(2) 0.341(2) 0.033(7) Uiso 1 1 d D . . . .
H8B H -0.090(4) -0.081(3) 0.4386(17) 0.041(8) Uiso 1 1 d D . . . .
H7B H 0.501(4) -0.117(3) 0.224(3) 0.034(7) Uiso 1 1 d . . . . .
H9B H 0.788(4) 0.369(3) 0.985(2) 0.061(10) Uiso 1 1 d D . . . .
H9A H 0.741(4) 0.375(3) 0.8595(17) 0.047(8) Uiso 1 1 d D . . . .
H11B H 0.053(6) 0.721(4) 0.832(4) 0.067(12) Uiso 1 1 d . . . . .
H11A H 0.204(6) 0.651(5) 0.841(4) 0.091(15) Uiso 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
C1 C6 1.390(2) . ?
C1 C2 1.392(2) . ?
C1 C7 1.497(2) . ?
C2 C3 1.392(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(2) . ?
C7 O1 1.262(2) . ?
C7 Zn1 2.5628(17) 1_565 ?
C8 O3 1.244(2) . ?
C8 O4 1.269(2) . ?
C9 O5 1.252(2) . ?
C9 O6 1.264(2) . ?
C10 N1 1.335(2) . ?
C10 C11 1.384(2) 2 ?
C10 H10 0.9300 . ?
C11 N1 1.337(2) . ?
C11 H11 0.9300 . ?
N1 Zn1 2.1655(14) . ?
O1 Zn1 2.1833(13) 1_565 ?
O2 Zn1 2.2511(14) 1_565 ?
O4 Zn1 2.0484(12) . ?
O6 Co1 2.0930(12) . ?
O7 Zn1 2.0452(15) . ?
O7 H7A 0.72(3) . ?
O7 H7B 0.81(3) . ?
O8 Zn1 2.0753(14) . ?
O8 H8A 0.819(16) . ?
O8 H8B 0.816(16) . ?
O10 Co1 2.0817(14) . ?
O10 H10B 0.77(3) . ?
O10 H10A 0.72(4) . ?
O11 H11B 0.75(4) . ?
O11 H11A 0.80(5) . ?
O12 H12A 0.81(4) . ?
O12 H12B 0.81(3) . ?
Co1 O9 2.1075(15) 2_667 ?
Co1 O9 2.1075(15) . ?
O9 H9B 0.803(17) . ?
O9 H9A 0.808(16) . ?

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
C6 C1 C2 119.27(15) . . ?
C6 C1 C7 119.71(15) . . ?
C2 C1 C7 121.02(15) . . ?
C3 C2 C1 120.44(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.68(15) . . ?
C2 C3 C8 119.13(14) . . ?
C4 C3 C8 121.19(15) . . ?
C5 C4 C3 120.31(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.38(15) . . ?
C4 C5 C9 120.83(15) . . ?
C6 C5 C9 119.78(14) . . ?
C1 C6 C5 120.92(15) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O2 C7 O1 119.61(16) . . ?
O2 C7 C1 120.49(16) . . ?
O1 C7 C1 119.90(15) . . ?
O2 C7 Zn1 61.44(9) . 1_565 ?
O1 C7 Zn1 58.35(9) . 1_565 ?
C1 C7 Zn1 175.06(13) . 1_565 ?
O3 C8 O4 123.46(15) . . ?
O3 C8 C3 118.98(15) . . ?
O4 C8 C3 117.55(14) . . ?
O5 C9 O6 124.40(15) . . ?
O5 C9 C5 119.32(14) . . ?
O6 C9 C5 116.27(15) . . ?
N1 C10 C11 121.83(16) . 2 ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 2 . ?
N1 C11 C10 121.51(17) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C10 N1 C11 116.65(15) . . ?
C10 N1 Zn1 121.05(12) . . ?
C11 N1 Zn1 122.29(12) . . ?
C7 O1 Zn1 92.18(11) . 1_565 ?
C7 O2 Zn1 89.23(11) . 1_565 ?
C8 O4 Zn1 122.66(11) . . ?
C9 O6 Co1 128.96(11) . . ?
Zn1 O7 H7A 119(2) . . ?
Zn1 O7 H7B 119.6(19) . . ?
H7A O7 H7B 108(3) . . ?
Zn1 O8 H8A 118.4(18) . . ?
Zn1 O8 H8B 119.2(19) . . ?
H8A O8 H8B 113(2) . . ?
Co1 O10 H10B 121(2) . . ?
Co1 O10 H10A 102(3) . . ?
H10B O10 H10A 103(3) . . ?
H11B O11 H11A 112(4) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.0 2_667 . ?
O10 Co1 O6 91.94(6) 2_667 2_667 ?
O10 Co1 O6 88.06(6) . 2_667 ?
O10 Co1 O6 88.06(6) 2_667 . ?
O10 Co1 O6 91.94(6) . . ?
O6 Co1 O6 180.0 2_667 . ?
O10 Co1 O9 87.44(7) 2_667 2_667 ?
O10 Co1 O9 92.56(7) . 2_667 ?
O6 Co1 O9 90.44(6) 2_667 2_667 ?
O6 Co1 O9 89.56(6) . 2_667 ?
O10 Co1 O9 92.56(7) 2_667 . ?
O10 Co1 O9 87.44(7) . . ?
O6 Co1 O9 89.56(6) 2_667 . ?
O6 Co1 O9 90.44(6) . . ?
O9 Co1 O9 180.0 2_667 . ?
O7 Zn1 O4 90.72(6) . . ?
O7 Zn1 O8 176.69(6) . . ?
O4 Zn1 O8 89.26(6) . . ?
O7 Zn1 N1 90.71(6) . . ?
O4 Zn1 N1 116.55(5) . . ?
O8 Zn1 N1 86.33(6) . . ?
O7 Zn1 O1 91.33(6) . 1_545 ?
O4 Zn1 O1 152.77(5) . 1_545 ?
O8 Zn1 O1 90.19(6) . 1_545 ?
N1 Zn1 O1 90.57(5) . 1_545 ?
O7 Zn1 O2 98.91(6) . 1_545 ?
O4 Zn1 O2 94.13(5) . 1_545 ?
O8 Zn1 O2 84.39(6) . 1_545 ?
N1 Zn1 O2 147.78(5) . 1_545 ?
O1 Zn1 O2 58.74(5) 1_545 1_545 ?
O7 Zn1 C7 97.26(6) . 1_545 ?
O4 Zn1 C7 123.46(5) . 1_545 ?
O8 Zn1 C7 85.51(6) . 1_545 ?
N1 Zn1 C7 119.19(6) . 1_545 ?
O1 Zn1 C7 29.47(5) 1_545 1_545 ?
O2 Zn1 C7 29.33(5) 1_545 1_545 ?
Co1 O9 H9B 104(2) . . ?
Co1 O9 H9A 120(2) . . ?
H9B O9 H9A 120(3) . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_200K
_database_code_depnum_ccdc_archive 'CCDC 1840776'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5387(3)
_cell_length_b                   10.1927(4)
_cell_length_c                   10.7387(4)
_cell_angle_alpha                87.6190(10)
_cell_angle_beta                 89.025(2)
_cell_angle_gamma                83.164(2)
_cell_volume                     818.52(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9963

_cell_measurement_theta_min      2.72

_cell_measurement_theta_max      28.30

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6098
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.055
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32459
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4071
_reflns_number_gt                3857
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0254P)²+0.9884P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0095(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4071
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.2529(2) 0.56939(15) 0.45284(14) 0.0109(3) Uani 1 1 d . . . . .
C2 C 0.2262(2) 0.46417(15) 0.37910(14) 0.0113(3) Uani 1 1 d . . . . .
H2 H 0.197194 0.480384 0.293670 0.014 Uiso 1 1 calc R U . . .
C3 C 0.2419(2) 0.33529(15) 0.43008(14) 0.0098(3) Uani 1 1 d . . . . .
C4 C 0.2831(2) 0.31197(15) 0.55574(14) 0.0107(3) Uani 1 1 d . . . . .
H4 H 0.294760 0.224187 0.590527 0.013 Uiso 1 1 calc R U . . .
C5 C 0.3072(2) 0.41674(15) 0.63060(14) 0.0098(3) Uani 1 1 d . . . . .
C6 C 0.2934(2) 0.54468(15) 0.57811(15) 0.0116(3) Uani 1 1 d . . . . .
H6 H 0.311961 0.616098 0.628557 0.014 Uiso 1 1 calc R U . . .
C7 C 0.2401(2) 0.70800(15) 0.39873(15) 0.0121(3) Uani 1 1 d . . . . .
C8 C 0.2135(2) 0.22382(15) 0.34758(14) 0.0100(3) Uani 1 1 d . . . . .
C9 C 0.3507(2) 0.39233(15) 0.76662(14) 0.0102(3) Uani 1 1 d . . . . .
C10 C -0.0761(2) -0.07089(17) 0.08857(15) 0.0142(3) Uani 1 1 d . . . . .
H10 H -0.133267 -0.122227 0.149437 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1516(2) 0.04706(17) 0.02821(15) 0.0142(3) Uani 1 1 d . . . . .
H11 H 0.260023 0.081521 0.045062 0.017 Uiso 1 1 calc R U . . .
N1 N 0.07548(19) -0.02335(13) 0.11778(12) 0.0117(3) Uani 1 1 d . . . . .
O1 O 0.21120(18) 0.72978(11) 0.28373(11) 0.0165(2) Uani 1 1 d . . . . .
O2 O 0.25643(18) 0.80287(12) 0.46714(12) 0.0179(3) Uani 1 1 d . . . . .
O3 O 0.19777(17) 0.24689(12) 0.23329(11) 0.0156(2) Uani 1 1 d . . . . .
O4 O 0.20465(17) 0.11032(11) 0.40001(11) 0.0145(2) Uani 1 1 d . . . . .
O5 O 0.35895(17) 0.27689(11) 0.81323(11) 0.0145(2) Uani 1 1 d . . . . .
O6 O 0.37572(17) 0.49275(11) 0.82660(11) 0.0144(2) Uani 1 1 d . . . . .
O7 O 0.43794(18) -0.04894(14) 0.23082(13) 0.0177(3) Uani 1 1 d . . . . .
O8 O -0.07192(18) -0.05985(14) 0.36744(13) 0.0160(2) Uani 1 1 d . . . . .
O9 O 0.74227(19) 0.41011(14) 0.92563(13) 0.0189(3) Uani 1 1 d . . . . .
O10 O 0.44111(19) 0.31196(13) 1.05360(13) 0.0169(3) Uani 1 1 d . . . . .
O11 O 0.1474(2) 0.71955(15) 0.85320(13) 0.0247(3) Uani 1 1 d . . . . .
O12 O 0.6538(2) 0.12803(14) 0.30189(15) 0.0235(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.00888(8) Uani 1 2 d S . P . .
Zn1 Zn 0.18666(3) -0.05664(2) 0.30260(2) 0.01242(7) Uani 1 1 d . . . . .
H7A H 0.493(4) 0.000(3) 0.254(2) 0.026(7) Uiso 1 1 d . . . . .
H7B H 0.499(3) -0.116(3) 0.225(2) 0.025(6) Uiso 1 1 d . . . . .
H8A H -0.143(4) -0.005(3) 0.348(2) 0.021(6) Uiso 1 1 d . . . . .
H8B H -0.086(4) -0.078(3) 0.429(3) 0.026(7) Uiso 1 1 d . . . . .
H9A H 0.743(3) 0.377(3) 0.863(3) 0.029(7) Uiso 1 1 d . . . . .
H9B H 0.786(4) 0.370(3) 0.977(3) 0.034(8) Uiso 1 1 d . . . . .
H10A H 0.404(4) 0.291(3) 0.998(3) 0.039(8) Uiso 1 1 d . . . . .
H10B H 0.370(4) 0.304(3) 1.107(3) 0.032(7) Uiso 1 1 d . . . . .
H11A H 0.043(5) 0.723(3) 0.826(3) 0.052(9) Uiso 1 1 d . . . . .
H11B H 0.206(4) 0.643(3) 0.833(3) 0.046(8) Uiso 1 1 d . . . . .
H12A H 0.662(4) 0.159(3) 0.368(3) 0.038(8) Uiso 1 1 d . . . . .
H12B H 0.697(4) 0.173(3) 0.249(3) 0.040(8) Uiso 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
C1 C6 1.391(2) . ?
C1 C2 1.395(2) . ?
C1 C7 1.498(2) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 C9 1.507(2) . ?
C6 H6 0.9500 . ?
C7 O2 1.257(2) . ?
C7 O1 1.264(2) . ?
C7 Zn1 2.5614(16) 1_565 ?
C8 O3 1.2449(19) . ?
C8 O4 1.2739(19) . ?
C9 O5 1.2544(19) . ?
C9 O6 1.2661(19) . ?
C10 N1 1.340(2) . ?
C10 C11 1.386(2) 2 ?
C10 H10 0.9500 . ?
C11 N1 1.339(2) . ?
C11 H11 0.9500 . ?
N1 Zn1 2.1656(14) . ?
O1 Zn1 2.1803(12) 1_565 ?
O2 Zn1 2.2563(12) 1_565 ?
O4 Zn1 2.0533(11) . ?
O6 Co1 2.1066(11) . ?
O7 Zn1 2.0419(13) . ?
O7 H7A 0.74(3) . ?
O7 H7B 0.79(3) . ?
O8 Zn1 2.0623(13) . ?
O8 H8A 0.75(3) . ?
O8 H8B 0.69(3) . ?
O9 Co1 2.1037(13) . ?
O9 H9A 0.76(3) . ?
O9 H9B 0.73(3) . ?
O10 Co1 2.0746(13) . ?
O10 H10A 0.71(3) . ?
O10 H10B 0.79(3) . ?
O11 H11A 0.84(4) . ?
O11 H11B 0.89(3) . ?
O12 H12A 0.79(3) . ?
O12 H12B 0.80(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
C6 C1 C2 119.33(14) . . ?
C6 C1 C7 119.72(14) . . ?
C2 C1 C7 120.95(14) . . ?
C3 C2 C1 120.37(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.66(14) . . ?
C4 C3 C8 121.34(14) . . ?
C2 C3 C8 119.00(14) . . ?
C5 C4 C3 120.36(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.35(14) . . ?
C6 C5 C9 120.01(13) . . ?
C4 C5 C9 120.63(14) . . ?
C1 C6 C5 120.91(14) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O2 C7 O1 119.79(15) . . ?
O2 C7 C1 120.45(14) . . ?
O1 C7 C1 119.76(14) . . ?
O2 C7 Zn1 61.73(8) . 1_565 ?
O1 C7 Zn1 58.27(8) . 1_565 ?
C1 C7 Zn1 174.55(12) . 1_565 ?
O3 C8 O4 123.52(14) . . ?
O3 C8 C3 119.06(14) . . ?
O4 C8 C3 117.41(13) . . ?
O5 C9 O6 124.39(14) . . ?
O5 C9 C5 119.28(14) . . ?
O6 C9 C5 116.33(14) . . ?
N1 C10 C11 121.68(15) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.57(15) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C11 N1 C10 116.74(14) . . ?
C11 N1 Zn1 122.20(11) . . ?
C10 N1 Zn1 121.05(11) . . ?
C7 O1 Zn1 92.19(10) . 1_565 ?
C7 O2 Zn1 88.88(10) . 1_565 ?
C8 O4 Zn1 123.18(10) . . ?
C9 O6 Co1 128.62(10) . . ?
Zn1 O7 H7A 119(2) . . ?
Zn1 O7 H7B 117.4(19) . . ?
H7A O7 H7B 108(3) . . ?
Zn1 O8 H8A 120.0(19) . . ?
Zn1 O8 H8B 119(2) . . ?
H8A O8 H8B 109(3) . . ?
Co1 O9 H9A 120(2) . . ?
Co1 O9 H9B 106(2) . . ?
H9A O9 H9B 116(3) . . ?
Co1 O10 H10A 102(2) . . ?
Co1 O10 H10B 119(2) . . ?
H10A O10 H10B 106(3) . . ?
H11A O11 H11B 107(3) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.0 . 2_667 ?
O10 Co1 O9 87.60(6) . . ?
O10 Co1 O9 92.40(6) 2_667 . ?
O10 Co1 O9 92.40(6) . 2_667 ?
O10 Co1 O9 87.60(6) 2_667 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O10 Co1 O6 91.90(5) . . ?
O10 Co1 O6 88.10(5) 2_667 . ?
O9 Co1 O6 90.55(5) . . ?
O9 Co1 O6 89.45(5) 2_667 . ?
O10 Co1 O6 88.10(5) . 2_667 ?
O10 Co1 O6 91.90(5) 2_667 2_667 ?
O9 Co1 O6 89.45(5) . 2_667 ?
O9 Co1 O6 90.55(5) 2_667 2_667 ?
O6 Co1 O6 180.0 . 2_667 ?
O7 Zn1 O4 90.68(5) . . ?
O7 Zn1 O8 177.27(6) . . ?
O4 Zn1 O8 89.63(5) . . ?
O7 Zn1 N1 90.42(5) . . ?
O4 Zn1 N1 115.60(5) . . ?
O8 Zn1 N1 87.00(5) . . ?
O7 Zn1 O1 91.20(5) . 1_545 ?
O4 Zn1 O1 153.18(5) . 1_545 ?
O8 Zn1 O1 89.74(5) . 1_545 ?
N1 Zn1 O1 91.14(5) . 1_545 ?
O7 Zn1 O2 98.67(5) . 1_545 ?
O4 Zn1 O2 94.43(5) . 1_545 ?
O8 Zn1 O2 84.01(5) . 1_545 ?
N1 Zn1 O2 148.57(5) . 1_545 ?
O1 Zn1 O2 58.85(4) 1_545 1_545 ?
O7 Zn1 C7 97.15(5) . 1_545 ?
O4 Zn1 C7 123.82(5) . 1_545 ?
O8 Zn1 C7 84.93(5) . 1_545 ?
N1 Zn1 C7 119.85(5) . 1_545 ?
O1 Zn1 C7 29.53(5) 1_545 1_545 ?
O2 Zn1 C7 29.39(5) 1_545 1_545 ?

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
C10 H10 O5 0.95 2.47 3.297(2) 145.5 2_556 yes
C10 H10 O8 0.95 2.52 3.002(2) 111.9 . yes
C11 H11 O7 0.95 2.64 3.135(2) 112.7 . yes
O7 H7A O12 0.74(3) 1.97(3) 2.709(2) 174(3) . yes
O7 H7B O5 0.79(3) 1.90(3) 2.6808(18) 173(3) 2_656 yes
O8 H8A O12 0.75(3) 1.98(3) 2.726(2) 175(3) 1_455 yes
O8 H8B O4 0.69(3) 2.06(3) 2.7264(18) 163(3) 2_556 yes
O9 H9A O1 0.76(3) 1.96(3) 2.7077(18) 168(3) 2_666 yes
O9 H9B O11 0.73(3) 2.05(3) 2.761(2) 165(3) 2_667 yes
O10 H10A O5 0.71(3) 2.03(3) 2.7126(18) 160(3) . yes
O10 H10B O3 0.79(3) 1.98(3) 2.7553(18) 169(3) 1_556 yes
O11 H11A O3 0.84(4) 1.92(4) 2.756(2) 173(3) 2_566 yes
O11 H11B O6 0.89(3) 1.88(3) 2.7348(19) 163(3) . yes
O12 H12A O2 0.79(3) 1.96(3) 2.7244(19) 163(3) 2_666 yes
O12 H12B O11 0.80(3) 1.98(3) 2.773(2) 166(3) 2_666 yes

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_180K
_database_code_depnum_ccdc_archive 'CCDC 1840778'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5253(3)
_cell_length_b                   10.1950(5)
_cell_length_c                   10.7396(5)
_cell_angle_alpha                87.661(2)
_cell_angle_beta                 88.969(2)
_cell_angle_gamma                83.149(2)
_cell_volume                     817.31(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9906

_cell_measurement_theta_min      2.73

_cell_measurement_theta_max      28.29

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6115
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.058
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33308
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4069
_reflns_number_gt                3875
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0247P)²+1.0751P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0105(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4069
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
C1 C 0.2529(2) 0.56942(15) 0.45267(14) 0.0097(3) Uani 1 1 d . . . . .
C2 C 0.2262(2) 0.46435(15) 0.37883(14) 0.0101(3) Uani 1 1 d . . . . .
H2 H 0.197419 0.480535 0.293395 0.012 Uiso 1 1 calc R U . . .
C3 C 0.2418(2) 0.33552(15) 0.42988(14) 0.0087(3) Uani 1 1 d . . . . .
C4 C 0.2830(2) 0.31226(15) 0.55554(14) 0.0097(3) Uani 1 1 d . . . . .
H4 H 0.294677 0.224497 0.590267 0.012 Uiso 1 1 calc R U . . .
C5 C 0.3071(2) 0.41690(15) 0.63038(14) 0.0091(3) Uani 1 1 d . . . . .
C6 C 0.2933(2) 0.54482(15) 0.57801(15) 0.0106(3) Uani 1 1 d . . . . .
H6 H 0.311787 0.616243 0.628482 0.013 Uiso 1 1 calc R U . . .
C7 C 0.2402(2) 0.70793(15) 0.39860(15) 0.0109(3) Uani 1 1 d . . . . .
C8 C 0.2132(2) 0.22393(15) 0.34751(14) 0.0089(3) Uani 1 1 d . . . . .
C9 C 0.3505(2) 0.39257(15) 0.76637(14) 0.0092(3) Uani 1 1 d . . . . .
C10 C -0.0766(2) -0.07071(16) 0.08861(15) 0.0131(3) Uani 1 1 d . . . . .
H10 H -0.134026 -0.121838 0.149527 0.016 Uiso 1 1 calc R U . . .
C11 C 0.1521(2) 0.04699(16) 0.02823(15) 0.0128(3) Uani 1 1 d . . . . .
H11 H 0.260626 0.081403 0.045148 0.015 Uiso 1 1 calc R U . . .
N1 N 0.07532(19) -0.02335(13) 0.11774(12) 0.0106(3) Uani 1 1 d . . . . .
O1 O 0.21144(18) 0.72981(11) 0.28364(11) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.25664(18) 0.80307(11) 0.46708(11) 0.0161(2) Uani 1 1 d . . . . .
O3 O 0.19750(17) 0.24715(12) 0.23305(11) 0.0138(2) Uani 1 1 d . . . . .
O4 O 0.20433(17) 0.11049(11) 0.39973(11) 0.0130(2) Uani 1 1 d . . . . .
O5 O 0.35845(17) 0.27720(11) 0.81289(11) 0.0131(2) Uani 1 1 d . . . . .
O6 O 0.37579(17) 0.49296(11) 0.82651(11) 0.0128(2) Uani 1 1 d . . . . .
O7 O 0.43827(17) -0.04899(13) 0.23069(13) 0.0159(3) Uani 1 1 d . . . . .
O8 O -0.07225(18) -0.06019(14) 0.36752(13) 0.0144(2) Uani 1 1 d . . . . .
O9 O 0.74280(18) 0.41008(14) 0.92563(13) 0.0168(3) Uani 1 1 d . . . . .
O10 O 0.44081(19) 0.31215(13) 1.05312(13) 0.0151(2) Uani 1 1 d . . . . .
O11 O 0.1478(2) 0.71980(14) 0.85327(13) 0.0214(3) Uani 1 1 d . . . . .
O12 O 0.6539(2) 0.12786(14) 0.30197(14) 0.0209(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.00766(8) Uani 1 2 d S . P . .
Zn1 Zn 0.18652(3) -0.05671(2) 0.30252(2) 0.01132(7) Uani 1 1 d . . . . .
H8A H -0.143(4) -0.006(3) 0.349(2) 0.021(6) Uiso 1 1 d . . . . .
H7B H 0.500(4) -0.117(3) 0.225(2) 0.026(6) Uiso 1 1 d . . . . .
H11B H 0.204(4) 0.644(3) 0.833(3) 0.039(8) Uiso 1 1 d . . . . .
H9B H 0.785(4) 0.369(3) 0.977(3) 0.033(8) Uiso 1 1 d . . . . .
H8B H -0.089(4) -0.079(3) 0.430(3) 0.028(7) Uiso 1 1 d . . . . .
H7A H 0.493(4) 0.001(3) 0.254(3) 0.028(7) Uiso 1 1 d . . . . .
H10B H 0.371(4) 0.303(3) 1.105(3) 0.030(7) Uiso 1 1 d . . . . .
H11A H 0.043(5) 0.722(3) 0.824(3) 0.047(9) Uiso 1 1 d . . . . .
H9A H 0.742(4) 0.377(3) 0.863(3) 0.030(7) Uiso 1 1 d . . . . .
H10A H 0.402(4) 0.291(3) 0.996(3) 0.037(8) Uiso 1 1 d . . . . .
H12A H 0.662(4) 0.160(3) 0.367(3) 0.034(7) Uiso 1 1 d . . . . .
H12B H 0.700(4) 0.173(3) 0.249(3) 0.039(8) Uiso 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
C1 C6 1.392(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.498(2) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 C9 1.506(2) . ?
C6 H6 0.9500 . ?
C7 O2 1.260(2) . ?
C7 O1 1.264(2) . ?
C7 Zn1 2.5627(16) 1_565 ?
C8 O3 1.2473(19) . ?
C8 O4 1.2730(19) . ?
C9 O5 1.2541(19) . ?
C9 O6 1.2672(19) . ?
C10 N1 1.339(2) . ?
C10 C11 1.387(2) 2 ?
C10 H10 0.9500 . ?
C11 N1 1.340(2) . ?
C11 H11 0.9500 . ?
N1 Zn1 2.1658(14) . ?
O1 Zn1 2.1796(12) 1_565 ?
O2 Zn1 2.2568(12) 1_565 ?
O4 Zn1 2.0539(11) . ?
O6 Co1 2.1071(11) . ?
O7 Zn1 2.0416(13) . ?
O7 H7B 0.79(3) . ?
O7 H7A 0.74(3) . ?
O8 Zn1 2.0606(13) . ?
O8 H8A 0.75(3) . ?
O8 H8B 0.71(3) . ?
O9 Co1 2.1034(13) . ?
O9 H9B 0.73(3) . ?
O9 H9A 0.76(3) . ?
O10 Co1 2.0728(13) . ?
O10 H10B 0.77(3) . ?
O10 H10A 0.73(3) . ?
O11 H11B 0.87(3) . ?
O11 H11A 0.85(3) . ?
O12 H12A 0.79(3) . ?
O12 H12B 0.82(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
C6 C1 C2 119.41(14) . . ?
C6 C1 C7 119.70(14) . . ?
C2 C1 C7 120.89(14) . . ?
C1 C2 C3 120.28(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.69(14) . . ?
C4 C3 C8 121.28(14) . . ?
C2 C3 C8 119.03(13) . . ?
C5 C4 C3 120.39(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.36(14) . . ?
C6 C5 C9 119.97(14) . . ?
C4 C5 C9 120.66(14) . . ?
C1 C6 C5 120.86(14) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 O1 119.67(15) . . ?
O2 C7 C1 120.50(14) . . ?
O1 C7 C1 119.83(14) . . ?
O2 C7 Zn1 61.70(8) . 1_565 ?
O1 C7 Zn1 58.19(8) . 1_565 ?
C1 C7 Zn1 174.47(12) . 1_565 ?
O3 C8 O4 123.54(14) . . ?
O3 C8 C3 118.90(14) . . ?
O4 C8 C3 117.55(13) . . ?
O5 C9 O6 124.36(14) . . ?
O5 C9 C5 119.23(14) . . ?
O6 C9 C5 116.41(14) . . ?
N1 C10 C11 121.68(15) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.47(15) . 2 ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 2 . ?
C10 N1 C11 116.84(14) . . ?
C10 N1 Zn1 121.03(11) . . ?
C11 N1 Zn1 122.12(11) . . ?
C7 O1 Zn1 92.29(10) . 1_565 ?
C7 O2 Zn1 88.87(10) . 1_565 ?
C8 O4 Zn1 123.33(10) . . ?
C9 O6 Co1 128.64(10) . . ?
Zn1 O7 H7B 117.2(19) . . ?
Zn1 O7 H7A 119(2) . . ?
H7B O7 H7A 109(3) . . ?
Zn1 O8 H8A 120(2) . . ?
Zn1 O8 H8B 120(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9B 105(2) . . ?
Co1 O9 H9A 119(2) . . ?
H9B O9 H9A 116(3) . . ?
Co1 O10 H10B 120(2) . . ?
Co1 O10 H10A 102(2) . . ?
H10B O10 H10A 105(3) . . ?
H11B O11 H11A 106(3) . . ?
H12A O12 H12B 108(3) . . ?
O10 Co1 O10 180.0 . 2_667 ?
O10 Co1 O9 92.42(5) . 2_667 ?
O10 Co1 O9 87.58(5) 2_667 2_667 ?
O10 Co1 O9 87.58(5) . . ?
O10 Co1 O9 92.42(5) 2_667 . ?
O9 Co1 O9 180.0 2_667 . ?
O10 Co1 O6 91.87(5) . . ?
O10 Co1 O6 88.13(5) 2_667 . ?
O9 Co1 O6 89.44(5) 2_667 . ?
O9 Co1 O6 90.56(5) . . ?
O10 Co1 O6 88.13(5) . 2_667 ?
O10 Co1 O6 91.87(5) 2_667 2_667 ?
O9 Co1 O6 90.56(5) 2_667 2_667 ?
O9 Co1 O6 89.44(5) . 2_667 ?
O6 Co1 O6 180.0 . 2_667 ?
O7 Zn1 O4 90.65(5) . . ?
O7 Zn1 O8 177.35(6) . . ?
O4 Zn1 O8 89.69(5) . . ?
O7 Zn1 N1 90.42(5) . . ?
O4 Zn1 N1 115.48(5) . . ?
O8 Zn1 N1 87.07(5) . . ?
O7 Zn1 O1 91.17(5) . 1_545 ?
O4 Zn1 O1 153.23(5) . 1_545 ?
O8 Zn1 O1 89.71(5) . 1_545 ?
N1 Zn1 O1 91.21(5) . 1_545 ?
O7 Zn1 O2 98.62(5) . 1_545 ?
O4 Zn1 O2 94.46(4) . 1_545 ?
O8 Zn1 O2 83.97(5) . 1_545 ?
N1 Zn1 O2 148.69(5) . 1_545 ?
O1 Zn1 O2 58.88(4) 1_545 1_545 ?
O7 Zn1 C7 97.13(5) . 1_545 ?
O4 Zn1 C7 123.89(5) . 1_545 ?
O8 Zn1 C7 84.85(5) . 1_545 ?
N1 Zn1 C7 119.90(5) . 1_545 ?
O1 Zn1 C7 29.52(5) 1_545 1_545 ?
O2 Zn1 C7 29.44(5) 1_545 1_545 ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_220K
_database_code_depnum_ccdc_archive 'CCDC 1840777'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N2 O20 Zn2, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O24 Zn2'
_chemical_formula_weight         900.18

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'
Zn Zn 0.2839 1.4301 '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                   7.5544(4)
_cell_length_b                   10.1904(5)
_cell_length_c                   10.7369(5)
_cell_angle_alpha                87.569(2)
_cell_angle_beta                 89.073(2)
_cell_angle_gamma                83.151(2)
_cell_volume                     819.86(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9970

_cell_measurement_theta_min      2.71

_cell_measurement_theta_max      28.31

_exptl_crystal_description       block

_exptl_crystal_colour            pink

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             459
_exptl_transmission_factor_min   0.6101
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.052
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus

_diffrn_measurement_device_type  'Bruker APEX-III CMOS detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33391
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4077
_reflns_number_gt                3862
_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 APEX III'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0260P)²+0.9984P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4077
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
C1 C 0.2528(2) 0.56919(15) 0.45300(15) 0.0120(3) Uani 1 1 d . . . . .
C2 C 0.2263(2) 0.46400(16) 0.37928(15) 0.0125(3) Uani 1 1 d . . . . .
H2 H 0.197610 0.480088 0.294709 0.015 Uiso 1 1 calc R U . . .
C3 C 0.2421(2) 0.33507(15) 0.43032(14) 0.0111(3) Uani 1 1 d . . . . .
C4 C 0.2833(2) 0.31178(16) 0.55603(15) 0.0118(3) Uani 1 1 d . . . . .
H4 H 0.294984 0.224880 0.590504 0.014 Uiso 1 1 calc R U . . .
C5 C 0.3072(2) 0.41642(15) 0.63079(14) 0.0111(3) Uani 1 1 d . . . . .
C6 C 0.2933(2) 0.54435(16) 0.57835(15) 0.0129(3) Uani 1 1 d . . . . .
H6 H 0.311576 0.614992 0.628298 0.015 Uiso 1 1 calc R U . . .
C7 C 0.2397(2) 0.70778(16) 0.39882(15) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.2138(2) 0.22354(15) 0.34804(15) 0.0111(3) Uani 1 1 d . . . . .
C9 C 0.3509(2) 0.39204(16) 0.76691(15) 0.0114(3) Uani 1 1 d . . . . .
C10 C -0.0755(2) -0.07104(17) 0.08863(16) 0.0159(3) Uani 1 1 d . . . . .
H10 H -0.131813 -0.121881 0.148944 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1511(2) 0.04735(17) 0.02825(16) 0.0160(3) Uani 1 1 d . . . . .
H11 H 0.257837 0.081768 0.044992 0.019 Uiso 1 1 calc R U . . .
N1 N 0.07545(19) -0.02336(14) 0.11774(13) 0.0130(3) Uani 1 1 d . . . . .
O1 O 0.21100(19) 0.72975(12) 0.28390(11) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.25595(19) 0.80273(12) 0.46731(12) 0.0200(3) Uani 1 1 d . . . . .
O3 O 0.19809(18) 0.24668(12) 0.23365(11) 0.0175(3) Uani 1 1 d . . . . .
O4 O 0.20495(18) 0.11008(11) 0.40039(11) 0.0161(2) Uani 1 1 d . . . . .
O5 O 0.35927(17) 0.27662(12) 0.81361(11) 0.0162(2) Uani 1 1 d . . . . .
O6 O 0.37585(18) 0.49240(12) 0.82680(11) 0.0163(2) Uani 1 1 d . . . . .
O7 O 0.43755(18) -0.04889(14) 0.23110(14) 0.0199(3) Uani 1 1 d . . . . .
O8 O -0.07172(19) -0.05930(15) 0.36726(13) 0.0182(3) Uani 1 1 d . . . . .
O9 O 0.7417(2) 0.41003(15) 0.92564(14) 0.0213(3) Uani 1 1 d . . . . .
O10 O 0.4415(2) 0.31181(13) 1.05405(14) 0.0190(3) Uani 1 1 d . . . . .
O11 O 0.1468(2) 0.71940(16) 0.85305(14) 0.0287(3) Uani 1 1 d . . . . .
O12 O 0.6533(2) 0.12840(15) 0.30158(16) 0.0270(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.01025(8) Uani 1 2 d S . P . .
Zn1 Zn 0.18676(3) -0.05653(2) 0.30272(2) 0.01370(7) Uani 1 1 d . . . . .
H8A H -0.142(4) -0.006(3) 0.348(2) 0.019(6) Uiso 1 1 d . . . . .
H7B H 0.498(4) -0.115(3) 0.224(2) 0.027(7) Uiso 1 1 d . . . . .
H11B H 0.206(4) 0.639(3) 0.831(3) 0.054(9) Uiso 1 1 d . . . . .
H9B H 0.783(4) 0.373(3) 0.975(3) 0.036(8) Uiso 1 1 d . . . . .
H8B H -0.088(4) -0.078(3) 0.428(3) 0.031(8) Uiso 1 1 d . . . . .
H7A H 0.493(4) 0.001(3) 0.253(2) 0.026(7) Uiso 1 1 d . . . . .
H10B H 0.368(4) 0.303(3) 1.107(3) 0.037(8) Uiso 1 1 d . . . . .
H11A H 0.035(5) 0.720(4) 0.823(3) 0.068(11) Uiso 1 1 d . . . . .
H9A H 0.741(4) 0.378(3) 0.863(3) 0.034(7) Uiso 1 1 d . . . . .
H10A H 0.405(4) 0.291(3) 0.999(3) 0.037(8) Uiso 1 1 d . . . . .
H12A H 0.661(4) 0.162(3) 0.367(3) 0.045(9) Uiso 1 1 d . . . . .
H12B H 0.695(4) 0.174(3) 0.247(3) 0.043(8) Uiso 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
C1 C6 1.391(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.497(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.394(2) . ?
C3 C8 1.506(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.391(2) . ?
C5 C9 1.507(2) . ?
C6 H6 0.9400 . ?
C7 O2 1.258(2) . ?
C7 O1 1.262(2) . ?
C7 Zn1 2.5627(16) 1_565 ?
C8 O3 1.246(2) . ?
C8 O4 1.2726(19) . ?
C9 O5 1.254(2) . ?
C9 O6 1.265(2) . ?
C10 N1 1.338(2) . ?
C10 C11 1.387(2) 2 ?
C10 H10 0.9400 . ?
C11 N1 1.338(2) . ?
C11 H11 0.9400 . ?
N1 Zn1 2.1668(14) . ?
O1 Zn1 2.1813(12) 1_565 ?
O2 Zn1 2.2560(13) 1_565 ?
O4 Zn1 2.0525(12) . ?
O6 Co1 2.1047(12) . ?
O7 Zn1 2.0420(14) . ?
O7 H7B 0.77(3) . ?
O7 H7A 0.74(3) . ?
O8 Zn1 2.0644(14) . ?
O8 H8A 0.74(3) . ?
O8 H8B 0.68(3) . ?
O9 Co1 2.1041(14) . ?
O9 H9B 0.70(3) . ?
O9 H9A 0.76(3) . ?
O10 Co1 2.0757(13) . ?
O10 H10B 0.80(3) . ?
O10 H10A 0.71(3) . ?
O11 H11B 0.93(4) . ?
O11 H11A 0.91(4) . ?
O12 H12A 0.80(3) . ?
O12 H12B 0.81(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
C6 C1 C2 119.31(14) . . ?
C6 C1 C7 119.77(14) . . ?
C2 C1 C7 120.92(14) . . ?
C1 C2 C3 120.36(14) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.63(14) . . ?
C4 C3 C8 121.30(14) . . ?
C2 C3 C8 119.07(14) . . ?
C5 C4 C3 120.40(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.39(14) . . ?
C6 C5 C9 119.92(14) . . ?
C4 C5 C9 120.68(14) . . ?
C5 C6 C1 120.90(15) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O2 C7 O1 119.73(15) . . ?
O2 C7 C1 120.41(15) . . ?
O1 C7 C1 119.86(15) . . ?
O2 C7 Zn1 61.66(9) . 1_565 ?
O1 C7 Zn1 58.27(8) . 1_565 ?
C1 C7 Zn1 174.71(12) . 1_565 ?
O3 C8 O4 123.48(15) . . ?
O3 C8 C3 118.98(14) . . ?
O4 C8 C3 117.53(14) . . ?
O5 C9 O6 124.36(15) . . ?
O5 C9 C5 119.27(14) . . ?
O6 C9 C5 116.37(14) . . ?
N1 C10 C11 121.67(15) . 2 ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 2 . ?
N1 C11 C10 121.53(16) . 2 ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 2 . ?
C11 N1 C10 116.80(14) . . ?
C11 N1 Zn1 122.15(11) . . ?
C10 N1 Zn1 121.04(11) . . ?
C7 O1 Zn1 92.24(10) . 1_565 ?
C7 O2 Zn1 88.93(10) . 1_565 ?
C8 O4 Zn1 123.09(10) . . ?
C9 O6 Co1 128.74(11) . . ?
Zn1 O7 H7B 118(2) . . ?
Zn1 O7 H7A 120(2) . . ?
H7B O7 H7A 108(3) . . ?
Zn1 O8 H8A 120.3(19) . . ?
Zn1 O8 H8B 120(2) . . ?
H8A O8 H8B 108(3) . . ?
Co1 O9 H9B 105(2) . . ?
Co1 O9 H9A 119(2) . . ?
H9B O9 H9A 118(3) . . ?
Co1 O10 H10B 119(2) . . ?
Co1 O10 H10A 102(2) . . ?
H10B O10 H10A 105(3) . . ?
H11B O11 H11A 104(3) . . ?
H12A O12 H12B 109(3) . . ?
O10 Co1 O10 180.00(8) 2_667 . ?
O10 Co1 O9 92.42(6) 2_667 . ?
O10 Co1 O9 87.58(6) . . ?
O10 Co1 O9 87.58(6) 2_667 2_667 ?
O10 Co1 O9 92.42(6) . 2_667 ?
O9 Co1 O9 180.0 . 2_667 ?
O10 Co1 O6 88.11(5) 2_667 . ?
O10 Co1 O6 91.89(5) . . ?
O9 Co1 O6 90.50(6) . . ?
O9 Co1 O6 89.50(6) 2_667 . ?
O10 Co1 O6 91.89(5) 2_667 2_667 ?
O10 Co1 O6 88.11(5) . 2_667 ?
O9 Co1 O6 89.50(6) . 2_667 ?
O9 Co1 O6 90.50(6) 2_667 2_667 ?
O6 Co1 O6 180.00(6) . 2_667 ?
O7 Zn1 O4 90.69(5) . . ?
O7 Zn1 O8 177.18(6) . . ?
O4 Zn1 O8 89.57(5) . . ?
O7 Zn1 N1 90.51(6) . . ?
O4 Zn1 N1 115.80(5) . . ?
O8 Zn1 N1 86.85(6) . . ?
O7 Zn1 O1 91.23(6) . 1_545 ?
O4 Zn1 O1 153.07(5) . 1_545 ?
O8 Zn1 O1 89.81(6) . 1_545 ?
N1 Zn1 O1 91.04(5) . 1_545 ?
O7 Zn1 O2 98.73(6) . 1_545 ?
O4 Zn1 O2 94.35(5) . 1_545 ?
O8 Zn1 O2 84.05(6) . 1_545 ?
N1 Zn1 O2 148.41(5) . 1_545 ?
O1 Zn1 O2 58.82(4) 1_545 1_545 ?
O7 Zn1 C7 97.17(6) . 1_545 ?
O4 Zn1 C7 123.75(5) . 1_545 ?
O8 Zn1 C7 85.02(6) . 1_545 ?
N1 Zn1 C7 119.69(5) . 1_545 ?
O1 Zn1 C7 29.49(5) 1_545 1_545 ?
O2 Zn1 C7 29.40(5) 1_545 1_545 ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.071

