# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1963997'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C10 H10 Co O12, Co H12 O6, C26 H20 N2 O4, 4(H2 O)'
_chemical_formula_sum            'C36 H50 Co2 N2 O26'
_chemical_formula_weight         1044.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.9060(8)
_cell_length_b                   11.3704(11)
_cell_length_c                   13.0336(13)
_cell_angle_alpha                67.016(2)
_cell_angle_beta                 88.956(2)
_cell_angle_gamma                74.969(2)
_cell_volume                     1037.18(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12765
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4673
_reflns_number_total             5105
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.6073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Rotating group:
 O8(H8C,H8D), O7(H7A,H7B), O9(H9A,H9B), O10(H10A), O11(H11A,H11B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C4(H4), C6(H6), C11(H11), C9(H9), C12(H12), C5(H5), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.0000 0.5000 0.02042(8) Uani 1 d . . 2 S T P
Co2 Co 0.0000 -1.0000 1.0000 0.02188(9) Uani 1 d . . 2 S T P
O8 O 0.12014(17) 0.04804(11) 0.34289(9) 0.0289(2) Uani 1 d . . 1 . . .
H8C H 0.0467 0.1122 0.2873 0.043 Uiso 1 d . . 1 GR . .
H8D H 0.1420 -0.0188 0.3218 0.043 Uiso 1 d . . 1 GR . .
O7 O -0.24875(18) 0.10422(13) 0.42120(11) 0.0367(3) Uani 1 d . . 1 . . .
H7A H -0.3053 0.0578 0.3924 0.055 Uiso 1 d . . 1 GR . .
H7B H -0.2525 0.1792 0.3544 0.055 Uiso 1 d . . 1 GR . .
O9 O 0.11446(17) -0.85620(12) 1.00685(10) 0.0307(3) Uani 1 d . . 1 . . .
H9A H 0.0525 -0.8121 1.0436 0.046 Uiso 1 d . . 1 GR . .
H9B H 0.1107 -0.7936 0.9399 0.046 Uiso 1 d . . 1 GR . .
O6 O 0.1007(2) -0.18326(12) 0.35052(10) 0.0369(3) Uani 1 d . . 1 . . .
O5 O -0.03187(17) -0.17640(11) 0.50203(10) 0.0279(2) Uani 1 d . . 1 . . .
C15 C 0.0751(2) -0.46477(14) 0.57531(11) 0.0198(3) Uani 1 d . . 1 . . .
H15 H 0.1250 -0.4409 0.6257 0.024 Uiso 1 calc . . 1 R . .
O10 O -0.17648(18) -0.96612(13) 1.11634(11) 0.0329(3) Uani 1 d . . 1 . . .
H10A H -0.1765 -1.0409 1.1712 0.049 Uiso 1 d . . 1 GR . .
C17 C -0.0690(2) -0.40455(14) 0.39296(12) 0.0202(3) Uani 1 d . . 1 . . .
O4 O -0.1023(2) -0.33110(13) 0.19707(10) 0.0410(3) Uani 1 d . . 1 . . .
C16 C 0.0073(2) -0.36949(13) 0.46889(12) 0.0196(3) Uani 1 d . . 1 . . .
O3 O -0.2519(2) -0.19463(13) 0.27184(11) 0.0434(3) Uani 1 d . . 1 . . .
C18 C -0.1476(2) -0.30220(15) 0.27771(13) 0.0269(3) Uani 1 d . . 1 . . .
C14 C 0.0247(2) -0.23108(14) 0.43688(12) 0.0220(3) Uani 1 d . . 1 . . .
N1 N 0.30177(18) 0.40840(13) 0.31519(11) 0.0249(3) Uani 1 d . . 1 . . .
O1 O 0.08954(19) 0.76058(12) -0.15274(10) 0.0353(3) Uani 1 d . . 1 . . .
O2 O 0.2605(2) 0.66939(13) -0.25474(11) 0.0430(3) Uani 1 d . . 1 . . .
C7 C 0.2607(2) 0.39529(15) 0.13050(13) 0.0250(3) Uani 1 d . . 1 . . .
C1 C 0.1982(2) 0.66401(16) -0.16508(13) 0.0275(3) Uani 1 d . . 1 . . .
C3 C 0.3775(2) 0.42697(17) -0.07765(14) 0.0305(3) Uani 1 d . . 1 . . .
H3 H 0.4150 0.4366 -0.1478 0.037 Uiso 1 calc . . 1 R . .
C4 C 0.1973(2) 0.51572(15) 0.03892(13) 0.0253(3) Uani 1 d . . 1 . . .
H4 H 0.1143 0.5851 0.0477 0.030 Uiso 1 calc . . 1 R . .
C8 C 0.1918(2) 0.37649(18) 0.24233(13) 0.0307(3) Uani 1 d . . 1 . . .
H8A H 0.0724 0.4330 0.2309 0.037 Uiso 1 calc . . 1 R . .
H8B H 0.1880 0.2851 0.2806 0.037 Uiso 1 calc . . 1 R . .
C6 C 0.3849(3) 0.29166(17) 0.11717(15) 0.0329(4) Uani 1 d . . 1 . . .
H6 H 0.4293 0.2118 0.1785 0.039 Uiso 1 calc . . 1 R . .
C13 C 0.4637(2) 0.47907(15) 0.45970(12) 0.0227(3) Uani 1 d . . 1 . . .
C11 C 0.3984(2) 0.56941(17) 0.35151(14) 0.0317(4) Uani 1 d . . 1 . . .
H11 H 0.4099 0.6553 0.3264 0.038 Uiso 1 calc . . 1 R . .
C2 C 0.2575(2) 0.53291(15) -0.06545(12) 0.0237(3) Uani 1 d . . 1 . . .
C9 C 0.3734(3) 0.31681(18) 0.41598(14) 0.0365(4) Uani 1 d . . 1 . . .
H9 H 0.3677 0.2299 0.4371 0.044 Uiso 1 calc . . 1 R . .
C12 C 0.4557(3) 0.35001(18) 0.48886(15) 0.0390(4) Uani 1 d . . 1 . . .
H12 H 0.5064 0.2850 0.5584 0.047 Uiso 1 calc . . 1 R . .
C5 C 0.4424(3) 0.30709(18) 0.01320(16) 0.0366(4) Uani 1 d . . 1 . . .
H5 H 0.5243 0.2374 0.0042 0.044 Uiso 1 calc . . 1 R . .
C10 C 0.3169(3) 0.53246(17) 0.28154(14) 0.0327(4) Uani 1 d . . 1 . . .
H10 H 0.2716 0.5943 0.2098 0.039 Uiso 1 calc . . 1 R . .
O11 O 0.17771(17) -1.14723(12) 1.13265(10) 0.0316(3) Uani 1 d . . 1 . . .
H11A H 0.1377 -1.1543 1.1973 0.047 Uiso 1 d . . 1 GR . .
H11B H 0.2746 -1.1245 1.1356 0.047 Uiso 1 d . . 1 GR . .
O13 O -0.4782(3) -0.01923(19) 0.37038(17) 0.0574(4) Uani 1 d . . 1 . . .
H13A H -0.5892 -0.0012 0.3588 0.086 Uiso 1 d . . 1 G . .
H13B H -0.4377 -0.0597 0.3286 0.086 Uiso 1 d . . 1 G . .
H10B H -0.172(4) -0.910(3) 1.140(3) 0.067(9) Uiso 1 d . . 1 . . .
O12 O 0.4619(3) -1.0638(2) 1.1193(3) 0.0983(9) Uani 1 d . . 1 . . .
H12A H 0.4481 -0.9855 1.1154 0.147 Uiso 1 d . . 1 G . .
H12B H 0.5596 -1.1082 1.1584 0.147 Uiso 1 d . . 1 G . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.1722(12) . ?
Co1 O8 2.1722(12) 2_556 ?
Co1 O7 2.0594(13) . ?
Co1 O7 2.0594(13) 2_556 ?
Co1 O5 2.0754(11) . ?
Co1 O5 2.0754(11) 2_556 ?
Co2 O9 2.0939(12) . ?
Co2 O9 2.0939(12) 2_537 ?
Co2 O10 2.1200(13) . ?
Co2 O10 2.1200(13) 2_537 ?
Co2 O11 2.0914(12) . ?
Co2 O11 2.0914(12) 2_537 ?
O6 C14 1.2614(19) . ?
O5 C14 1.2497(19) . ?
C15 C17 1.3920(19) 2_546 ?
C15 C16 1.3920(19) . ?
C17 C15 1.3920(19) 2_546 ?
C17 C16 1.399(2) . ?
C17 C18 1.513(2) . ?
O4 C18 1.239(2) . ?
C16 C14 1.5057(18) . ?
O3 C18 1.260(2) . ?
N1 C8 1.501(2) . ?
N1 C9 1.336(2) . ?
N1 C10 1.341(2) . ?
O1 C1 1.270(2) . ?
O2 C1 1.245(2) . ?
C7 C4 1.393(2) . ?
C7 C8 1.502(2) . ?
C7 C6 1.391(2) . ?
C1 C2 1.509(2) . ?
C3 C2 1.389(2) . ?
C3 C5 1.386(2) . ?
C4 C2 1.390(2) . ?
C6 C5 1.381(3) . ?
C13 C13 1.488(3) 2_666 ?
C13 C11 1.389(2) . ?
C13 C12 1.383(2) . ?
C11 C10 1.373(2) . ?
C9 C12 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co1 O8 180.0 2_556 . ?
O7 Co1 O8 92.76(5) 2_556 2_556 ?
O7 Co1 O8 87.24(5) . 2_556 ?
O7 Co1 O8 87.24(5) 2_556 . ?
O7 Co1 O8 92.76(5) . . ?
O7 Co1 O7 180.000(1) 2_556 . ?
O7 Co1 O5 91.91(5) . . ?
O7 Co1 O5 91.91(5) 2_556 2_556 ?
O7 Co1 O5 88.09(5) . 2_556 ?
O7 Co1 O5 88.09(5) 2_556 . ?
O5 Co1 O8 86.19(4) 2_556 . ?
O5 Co1 O8 93.81(4) . . ?
O5 Co1 O8 86.19(4) . 2_556 ?
O5 Co1 O8 93.81(4) 2_556 2_556 ?
O5 Co1 O5 180.0 2_556 . ?
O9 Co2 O9 180.0 . 2_537 ?
O9 Co2 O10 90.07(5) 2_537 . ?
O9 Co2 O10 89.93(5) . . ?
O9 Co2 O10 90.07(5) . 2_537 ?
O9 Co2 O10 89.93(5) 2_537 2_537 ?
O10 Co2 O10 180.0 . 2_537 ?
O11 Co2 O9 89.58(5) . 2_537 ?
O11 Co2 O9 89.58(5) 2_537 . ?
O11 Co2 O9 90.42(5) . . ?
O11 Co2 O9 90.42(5) 2_537 2_537 ?
O11 Co2 O10 89.66(5) 2_537 2_537 ?
O11 Co2 O10 89.66(5) . . ?
O11 Co2 O10 90.34(5) . 2_537 ?
O11 Co2 O10 90.34(5) 2_537 . ?
O11 Co2 O11 180.0 2_537 . ?
C14 O5 Co1 127.62(10) . . ?
C16 C15 C17 120.63(13) . 2_546 ?
C15 C17 C16 119.40(13) 2_546 . ?
C15 C17 C18 119.56(13) 2_546 . ?
C16 C17 C18 121.04(12) . . ?
C15 C16 C17 119.97(12) . . ?
C15 C16 C14 118.54(13) . . ?
C17 C16 C14 121.45(13) . . ?
O4 C18 C17 117.02(15) . . ?
O4 C18 O3 125.64(15) . . ?
O3 C18 C17 117.34(14) . . ?
O6 C14 C16 117.77(13) . . ?
O5 C14 O6 126.02(13) . . ?
O5 C14 C16 116.14(13) . . ?
C9 N1 C8 120.29(14) . . ?
C9 N1 C10 120.25(15) . . ?
C10 N1 C8 119.29(13) . . ?
C4 C7 C8 120.06(15) . . ?
C6 C7 C4 119.68(15) . . ?
C6 C7 C8 120.24(15) . . ?
O1 C1 C2 118.72(14) . . ?
O2 C1 O1 124.45(15) . . ?
O2 C1 C2 116.83(15) . . ?
C5 C3 C2 120.99(16) . . ?
C2 C4 C7 120.42(15) . . ?
N1 C8 C7 112.82(13) . . ?
C5 C6 C7 120.21(15) . . ?
C11 C13 C13 121.01(18) . 2_666 ?
C12 C13 C13 122.00(17) . 2_666 ?
C12 C13 C11 116.99(15) . . ?
C10 C11 C13 120.30(15) . . ?
C3 C2 C1 119.25(14) . . ?
C3 C2 C4 118.96(14) . . ?
C4 C2 C1 121.78(14) . . ?
N1 C9 C12 120.56(16) . . ?
C9 C12 C13 120.70(16) . . ?
C6 C5 C3 119.69(16) . . ?
N1 C10 C11 120.91(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1969891'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C10 H10 Ni O12, H12 Ni O6, C26 H20 N2 O4, 4(H2 O)'
_chemical_formula_sum            'C36 H50 N2 Ni2 O26'
_chemical_formula_weight         1044.20
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.9165(7)
_cell_length_b                   11.3395(10)
_cell_length_c                   12.9997(11)
_cell_angle_alpha                66.934(2)
_cell_angle_beta                 89.039(2)
_cell_angle_gamma                75.182(2)
_cell_volume                     1033.39(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.04
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.7195.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14108
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4667
_reflns_number_total             5004
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0599P)²+0.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Rotating group:
 O7(H7A,H7B), O8(H8C,H8D), O9(H9A), O10(H10A), O11(H11A)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C4(H4), C12(H12), C9(H9), C6(H6), C10(H10), C11(H11), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5000 0.5000 0.5000 0.01898(10) Uani 1 d . . 2 S T P
Ni2 Ni 0.5000 -0.5000 1.0000 0.01951(10) Uani 1 d . . 2 S T P
O7 O 0.61268(19) 0.54957(13) 0.34545(11) 0.0265(3) Uani 1 d . . 1 . . .
H7A H 0.5363 0.6110 0.2906 0.040 Uiso 1 d . . 1 GR . .
H7B H 0.6382 0.4821 0.3255 0.040 Uiso 1 d . . 1 GR . .
O8 O 0.25148(19) 0.60266(14) 0.42577(12) 0.0325(3) Uani 1 d . . 1 . . .
H8C H 0.2009 0.5553 0.4001 0.049 Uiso 1 d . . 1 GR . .
H8D H 0.2494 0.6745 0.3619 0.049 Uiso 1 d . . 1 GR . .
O4 O 0.46740(19) 0.32626(13) 0.50079(11) 0.0253(3) Uani 1 d . . 1 . . .
O9 O 0.61471(19) -0.35869(14) 1.00861(12) 0.0277(3) Uani 1 d . . 1 . . .
H9A H 0.5562 -0.3198 1.0482 0.042 Uiso 1 d . . 1 GR . .
O10 O 0.3252(2) -0.46647(15) 1.11190(12) 0.0298(3) Uani 1 d . . 1 . . .
H10A H 0.3276 -0.5405 1.1677 0.045 Uiso 1 d . . 1 GR . .
N1 N 0.1990(2) 0.09241(16) 0.68499(12) 0.0234(3) Uani 1 d . . 1 . . .
C16 C 0.5745(2) 0.03610(16) 0.57547(13) 0.0180(3) Uani 1 d . . 1 . . .
H16 H 0.6240 0.0603 0.6260 0.022 Uiso 1 calc . . 1 R . .
O3 O 0.6015(2) 0.31807(14) 0.34954(12) 0.0356(3) Uani 1 d . . 1 . . .
O1 O 0.4067(2) -0.26180(14) 1.15326(12) 0.0338(3) Uani 1 d . . 1 . . .
O2 O 0.2395(2) -0.17029(16) 1.25665(12) 0.0413(4) Uani 1 d . . 1 . . .
O6 O 0.6000(2) -0.16833(15) 0.80397(11) 0.0391(4) Uani 1 d . . 1 . . .
C15 C 0.5685(2) -0.09541(16) 0.60750(13) 0.0191(3) Uani 1 d . . 1 . . .
O5 O 0.7493(2) -0.30597(15) 0.73006(13) 0.0417(4) Uani 1 d . . 1 . . .
C7 C 0.2393(2) 0.10553(18) 0.87030(14) 0.0234(3) Uani 1 d . . 1 . . .
C17 C 0.5070(2) 0.13153(15) 0.46845(13) 0.0177(3) Uani 1 d . . 1 . . .
C14 C 0.6457(3) -0.19781(18) 0.72357(14) 0.0257(4) Uani 1 d . . 1 . . .
C3 C 0.3019(2) -0.01548(18) 0.96195(14) 0.0237(3) Uani 1 d . . 1 . . .
H3 H 0.3846 -0.0849 0.9532 0.028 Uiso 1 calc . . 1 R . .
C4 C 0.1210(3) 0.0728(2) 1.07880(16) 0.0290(4) Uani 1 d . . 1 . . .
H4 H 0.0832 0.0627 1.1491 0.035 Uiso 1 calc . . 1 R . .
C8 C 0.3086(3) 0.1251(2) 0.75791(15) 0.0290(4) Uani 1 d . . 1 . . .
H8A H 0.3118 0.2170 0.7195 0.035 Uiso 1 calc . . 1 R . .
H8B H 0.4278 0.0690 0.7694 0.035 Uiso 1 calc . . 1 R . .
C13 C 0.0366(2) 0.02128(17) 0.54033(13) 0.0214(3) Uani 1 d . . 1 . . .
C18 C 0.5246(2) 0.27068(16) 0.43592(13) 0.0203(3) Uani 1 d . . 1 . . .
C1 C 0.2996(3) -0.16491(18) 1.16649(15) 0.0260(4) Uani 1 d . . 1 . . .
C2 C 0.2411(2) -0.03304(17) 1.06655(14) 0.0221(3) Uani 1 d . . 1 . . .
C12 C 0.1027(3) -0.0703(2) 0.64859(16) 0.0309(4) Uani 1 d . . 1 . . .
H12 H 0.0917 -0.1567 0.6737 0.037 Uiso 1 calc . . 1 R . .
C9 C 0.1847(3) -0.0324(2) 0.71850(16) 0.0318(4) Uani 1 d . . 1 . . .
H9 H 0.2309 -0.0944 0.7903 0.038 Uiso 1 calc . . 1 R . .
C6 C 0.1153(3) 0.20900(19) 0.88337(17) 0.0317(4) Uani 1 d . . 1 . . .
H6 H 0.0715 0.2892 0.8218 0.038 Uiso 1 calc . . 1 R . .
C10 C 0.1264(3) 0.1845(2) 0.58430(17) 0.0352(4) Uani 1 d . . 1 . . .
H10 H 0.1315 0.2718 0.5632 0.042 Uiso 1 calc . . 1 R . .
C11 C 0.0437(3) 0.1508(2) 0.51140(17) 0.0390(5) Uani 1 d . . 1 . . .
H11 H -0.0080 0.2161 0.4419 0.047 Uiso 1 calc . . 1 R . .
C5 C 0.0568(3) 0.1931(2) 0.98769(18) 0.0351(4) Uani 1 d . . 1 . . .
H5 H -0.0251 0.2627 0.9966 0.042 Uiso 1 calc . . 1 R . .
O13 O 0.0215(3) 0.4807(2) 0.3694(2) 0.0594(5) Uani 1 d . . 1 . . .
H13A H -0.0895 0.5037 0.3690 0.089 Uiso 1 d . . 1 G . .
H13B H 0.0491 0.4420 0.3248 0.089 Uiso 1 d . . 1 G . .
O12 O 0.9597(3) -0.5627(3) 1.1205(3) 0.1019(12) Uani 1 d . . 1 . . .
H12A H 1.0575 -0.6098 1.1584 0.153 Uiso 1 d . . 1 G . .
H12B H 0.9434 -0.4887 1.1265 0.153 Uiso 1 d . . 1 G . .
O11 O 0.67521(19) -0.64690(14) 1.13049(11) 0.0284(3) Uani 1 d . . 1 . . .
H11A H 0.6338 -0.6547 1.1942 0.043 Uiso 1 d . . 1 GR . .
H10B H 0.331(5) -0.420(4) 1.137(3) 0.074(13) Uiso 1 d . . 1 . . .
H11B H 0.784(5) -0.627(4) 1.129(3) 0.063(10) Uiso 1 d . . 1 . . .
H9B H 0.623(4) -0.304(3) 0.951(3) 0.046(8) Uiso 1 d . . 1 . . .


_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
Ni1 O7 2.1117(13) . ?
Ni1 O7 2.1117(13) 2_666 ?
Ni1 O8 2.0418(14) 2_666 ?
Ni1 O8 2.0418(14) . ?
Ni1 O4 2.0474(12) 2_666 ?
Ni1 O4 2.0474(12) . ?
Ni2 O9 2.0720(14) 2_647 ?
Ni2 O9 2.0720(14) . ?
Ni2 O10 2.0670(15) . ?
Ni2 O10 2.0670(15) 2_647 ?
Ni2 O11 2.0638(13) 2_647 ?
Ni2 O11 2.0638(13) . ?
O4 C18 1.254(2) . ?
N1 C8 1.502(2) . ?
N1 C9 1.343(3) . ?
N1 C10 1.335(2) . ?
C16 C15 1.396(2) . ?
C16 C17 1.393(2) . ?
O3 C18 1.262(2) . ?
O1 C1 1.274(2) . ?
O2 C1 1.243(2) . ?
O6 C14 1.239(2) . ?
C15 C17 1.401(2) 2_656 ?
C15 C14 1.514(2) . ?
O5 C14 1.261(2) . ?
C7 C3 1.392(2) . ?
C7 C8 1.505(3) . ?
C7 C6 1.390(3) . ?
C17 C15 1.401(2) 2_656 ?
C17 C18 1.509(2) . ?
C3 C2 1.391(2) . ?
C4 C2 1.389(3) . ?
C4 C5 1.386(3) . ?
C13 C13 1.493(3) 2_556 ?
C13 C12 1.391(2) . ?
C13 C11 1.382(3) . ?
C1 C2 1.511(2) . ?
C12 C9 1.379(3) . ?
C6 C5 1.384(3) . ?
C10 C11 1.380(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
O7 Ni1 O7 180.000(1) 2_666 . ?
O8 Ni1 O7 93.41(6) . . ?
O8 Ni1 O7 86.59(6) 2_666 . ?
O8 Ni1 O7 93.41(6) 2_666 2_666 ?
O8 Ni1 O7 86.59(6) . 2_666 ?
O8 Ni1 O8 180.000(1) 2_666 . ?
O8 Ni1 O4 91.75(6) 2_666 2_666 ?
O8 Ni1 O4 88.25(6) . 2_666 ?
O8 Ni1 O4 88.25(6) 2_666 . ?
O8 Ni1 O4 91.75(6) . . ?
O4 Ni1 O7 93.75(5) . . ?
O4 Ni1 O7 86.25(5) 2_666 . ?
O4 Ni1 O7 86.25(5) . 2_666 ?
O4 Ni1 O7 93.75(5) 2_666 2_666 ?
O4 Ni1 O4 180.0 2_666 . ?
O9 Ni2 O9 180.000(1) . 2_647 ?
O10 Ni2 O9 89.81(6) . 2_647 ?
O10 Ni2 O9 90.19(6) . . ?
O10 Ni2 O9 90.19(6) 2_647 2_647 ?
O10 Ni2 O9 89.81(6) 2_647 . ?
O10 Ni2 O10 180.0 . 2_647 ?
O11 Ni2 O9 90.24(6) 2_647 2_647 ?
O11 Ni2 O9 89.76(6) . 2_647 ?
O11 Ni2 O9 90.24(6) . . ?
O11 Ni2 O9 89.76(6) 2_647 . ?
O11 Ni2 O10 89.15(6) 2_647 . ?
O11 Ni2 O10 89.15(6) . 2_647 ?
O11 Ni2 O10 90.85(6) . . ?
O11 Ni2 O10 90.85(6) 2_647 2_647 ?
O11 Ni2 O11 180.00(7) . 2_647 ?
C18 O4 Ni1 128.05(11) . . ?
C9 N1 C8 119.48(15) . . ?
C10 N1 C8 120.12(16) . . ?
C10 N1 C9 120.24(17) . . ?
C17 C16 C15 120.60(14) . . ?
C16 C15 C17 119.66(14) . 2_656 ?
C16 C15 C14 119.60(14) . . ?
C17 C15 C14 120.73(14) 2_656 . ?
C3 C7 C8 120.08(17) . . ?
C6 C7 C3 119.82(17) . . ?
C6 C7 C8 120.08(17) . . ?
C16 C17 C15 119.74(14) . 2_656 ?
C16 C17 C18 118.56(14) . . ?
C15 C17 C18 121.65(14) 2_656 . ?
O6 C14 C15 116.98(17) . . ?
O6 C14 O5 125.73(17) . . ?
O5 C14 C15 117.29(16) . . ?
C2 C3 C7 120.28(16) . . ?
C5 C4 C2 120.94(18) . . ?
N1 C8 C7 112.58(15) . . ?
C12 C13 C13 120.4(2) . 2_556 ?
C11 C13 C13 122.26(19) . 2_556 ?
C11 C13 C12 117.34(17) . . ?
O4 C18 O3 126.04(15) . . ?
O4 C18 C17 116.25(14) . . ?
O3 C18 C17 117.63(15) . . ?
O1 C1 C2 118.44(16) . . ?
O2 C1 O1 124.65(17) . . ?
O2 C1 C2 116.90(17) . . ?
C3 C2 C1 121.69(16) . . ?
C4 C2 C3 119.09(16) . . ?
C4 C2 C1 119.21(16) . . ?
C9 C12 C13 119.61(18) . . ?
N1 C9 C12 121.28(17) . . ?
C5 C6 C7 120.20(18) . . ?
N1 C10 C11 120.37(19) . . ?
C10 C11 C13 120.85(18) . . ?
C6 C5 C4 119.62(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1967176'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C10 H10 O12 Zn, H12 O6 Zn, C26 H20 N2 O4, 4(H2 O)'
_chemical_formula_sum            'C36 H50 N2 O26 Zn2'
_chemical_formula_weight         1057.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.9095(11)
_cell_length_b                   11.3558(15)
_cell_length_c                   13.0580(17)
_cell_angle_alpha                67.002(3)
_cell_angle_beta                 89.013(3)
_cell_angle_gamma                75.004(3)
_cell_volume                     1038.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.72
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4201
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14408
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4692
_reflns_number_total             5147
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Rotating group:
 O9(H9A,H9B), O7(H7A,H7B), O10(H10A,H10B), O8(H8C,H8D), O11(H11A,H11B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C3(H3), C4(H4), C6(H6), C9(H9), C12(H12), C10(H10), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0000 0.0000 0.5000 0.02349(9) Uani 1 d . . 2 S T P
Zn2 Zn 0.0000 -1.0000 1.0000 0.02410(9) Uani 1 d . . 2 S T P
O9 O -0.17933(19) -0.85055(14) 0.86748(11) 0.0328(3) Uani 1 d . . 1 . . .
H9A H -0.2778 -0.8721 0.8635 0.049 Uiso 1 d . . 1 GR . .
H9B H -0.1395 -0.8429 0.8024 0.049 Uiso 1 d . . 1 GR . .
O7 O 0.12049(19) 0.04889(13) 0.34146(11) 0.0309(3) Uani 1 d . . 1 . . .
H7A H 0.0464 0.1126 0.2859 0.046 Uiso 1 d . . 1 GR . .
H7B H 0.1433 -0.0183 0.3206 0.046 Uiso 1 d . . 1 GR . .
O10 O 0.11697(19) -0.85705(13) 1.00738(11) 0.0313(3) Uani 1 d . . 1 . . .
H10A H 0.0560 -0.8126 1.0440 0.047 Uiso 1 d . . 1 GR . .
H10B H 0.1136 -0.7949 0.9407 0.047 Uiso 1 d . . 1 GR . .
O8 O -0.2501(2) 0.10513(14) 0.42231(12) 0.0374(3) Uani 1 d . . 1 . . .
H8C H -0.2953 0.0581 0.3974 0.056 Uiso 1 d . . 1 GR . .
H8D H -0.2463 0.1734 0.3619 0.056 Uiso 1 d . . 1 GR . .
O5 O 0.1027(2) -0.18367(14) 0.35050(12) 0.0382(3) Uani 1 d . . 1 . . .
O6 O -0.03245(19) -0.17519(13) 0.50076(11) 0.0298(3) Uani 1 d . . 1 . . .
O11 O -0.17506(19) -0.96525(14) 1.11552(12) 0.0335(3) Uani 1 d . . 1 . . .
H11A H -0.1555 -1.0353 1.1773 0.050 Uiso 1 d . . 1 GR . .
H11B H -0.2817 -0.9544 1.0919 0.050 Uiso 1 d . . 1 GR . .
C18 C 0.0746(2) -0.46434(16) 0.57530(13) 0.0209(3) Uani 1 d . . 1 . . .
H18 H 0.1241 -0.4402 0.6256 0.025 Uiso 1 calc . . 1 R . .
O3 O -0.1001(2) -0.33129(15) 0.19684(11) 0.0420(4) Uani 1 d . . 1 . . .
C15 C 0.0075(2) -0.36921(15) 0.46857(13) 0.0204(3) Uani 1 d . . 1 . . .
C16 C -0.0681(2) -0.40465(15) 0.39275(13) 0.0214(3) Uani 1 d . . 1 . . .
O4 O -0.2495(2) -0.19394(15) 0.27063(13) 0.0445(4) Uani 1 d . . 1 . . .
C17 C -0.1456(3) -0.30225(17) 0.27719(14) 0.0277(3) Uani 1 d . . 1 . . .
C14 C 0.0252(2) -0.23067(16) 0.43629(14) 0.0234(3) Uani 1 d . . 1 . . .
N1 N 0.30249(19) 0.40750(15) 0.31553(12) 0.0247(3) Uani 1 d . . 1 . . .
O1 O 0.0902(2) 0.76105(14) -0.15189(12) 0.0356(3) Uani 1 d . . 1 . . .
O2 O 0.2584(2) 0.66939(15) -0.25463(12) 0.0438(4) Uani 1 d . . 1 . . .
C7 C 0.2612(2) 0.39473(17) 0.13078(14) 0.0252(3) Uani 1 d . . 1 . . .
C3 C 0.3776(3) 0.42694(19) -0.07732(16) 0.0306(4) Uani 1 d . . 1 . . .
H3 H 0.4149 0.4366 -0.1474 0.037 Uiso 1 calc . . 1 R . .
C8 C 0.1928(3) 0.3756(2) 0.24237(15) 0.0303(4) Uani 1 d . . 1 . . .
H8A H 0.1893 0.2839 0.2804 0.036 Uiso 1 calc . . 1 R . .
H8B H 0.0735 0.4319 0.2310 0.036 Uiso 1 calc . . 1 R . .
C4 C 0.1976(2) 0.51530(17) 0.03920(14) 0.0253(3) Uani 1 d . . 1 . . .
H4 H 0.1143 0.5846 0.0479 0.030 Uiso 1 calc . . 1 R . .
C1 C 0.1976(2) 0.66422(17) -0.16486(15) 0.0276(3) Uani 1 d . . 1 . . .
C6 C 0.3859(3) 0.29118(18) 0.11754(16) 0.0328(4) Uani 1 d . . 1 . . .
H6 H 0.4308 0.2113 0.1788 0.039 Uiso 1 calc . . 1 R . .
C2 C 0.2576(2) 0.53275(17) -0.06512(14) 0.0237(3) Uani 1 d . . 1 . . .
C13 C 0.4638(2) 0.47899(17) 0.45985(13) 0.0232(3) Uani 1 d . . 1 . . .
C9 C 0.3179(3) 0.53194(19) 0.28158(15) 0.0332(4) Uani 1 d . . 1 . . .
H9 H 0.2727 0.5937 0.2099 0.040 Uiso 1 calc . . 1 R . .
C12 C 0.3994(3) 0.56926(19) 0.35124(15) 0.0321(4) Uani 1 d . . 1 . . .
H12 H 0.4117 0.6551 0.3258 0.039 Uiso 1 calc . . 1 R . .
C10 C 0.3731(3) 0.3163(2) 0.41646(16) 0.0366(4) Uani 1 d . . 1 . . .
H10 H 0.3669 0.2293 0.4378 0.044 Uiso 1 calc . . 1 R . .
C5 C 0.4429(3) 0.3069(2) 0.01360(18) 0.0365(4) Uani 1 d . . 1 . . .
H5 H 0.5248 0.2373 0.0046 0.044 Uiso 1 calc . . 1 R . .
C11 C 0.4551(3) 0.3496(2) 0.48944(17) 0.0404(5) Uani 1 d . . 1 . . .
H11 H 0.5050 0.2847 0.5591 0.048 Uiso 1 calc . . 1 R . .
O13 O 0.5239(3) 0.9806(2) 0.36925(19) 0.0590(5) Uani 1 d . . 1 . . .
H13A H 0.4126 0.9977 0.3623 0.088 Uiso 1 d . . 1 G . .
H13B H 0.5684 0.9336 0.3333 0.088 Uiso 1 d . . 1 G . .
O12 O -0.4619(3) -0.9368(3) 0.8808(3) 0.1034(11) Uani 1 d . . 1 . . .
H12A H -0.5618 -0.8888 0.8462 0.155 Uiso 1 d . . 1 G . .
H12B H -0.4314 -1.0060 0.8667 0.155 Uiso 1 d . . 1 G . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 2.1932(13) . ?
Zn1 O7 2.1932(13) 2_556 ?
Zn1 O8 2.0661(15) . ?
Zn1 O8 2.0661(15) 2_556 ?
Zn1 O6 2.0670(12) . ?
Zn1 O6 2.0670(12) 2_556 ?
Zn2 O9 2.1049(13) 2_537 ?
Zn2 O9 2.1049(13) . ?
Zn2 O10 2.0983(13) . ?
Zn2 O10 2.0983(13) 2_537 ?
Zn2 O11 2.1116(14) . ?
Zn2 O11 2.1116(14) 2_537 ?
O5 C14 1.262(2) . ?
O6 C14 1.252(2) . ?
C18 C15 1.394(2) . ?
C18 C16 1.394(2) 2_546 ?
O3 C17 1.239(2) . ?
C15 C16 1.399(2) . ?
C15 C14 1.505(2) . ?
C16 C18 1.394(2) 2_546 ?
C16 C17 1.516(2) . ?
O4 C17 1.262(2) . ?
N1 C8 1.503(2) . ?
N1 C9 1.344(2) . ?
N1 C10 1.334(2) . ?
O1 C1 1.271(2) . ?
O2 C1 1.245(2) . ?
C7 C8 1.500(2) . ?
C7 C4 1.394(2) . ?
C7 C6 1.392(3) . ?
C3 C2 1.387(2) . ?
C3 C5 1.388(3) . ?
C4 C2 1.391(2) . ?
C1 C2 1.512(2) . ?
C6 C5 1.381(3) . ?
C13 C13 1.486(3) 2_666 ?
C13 C12 1.393(2) . ?
C13 C11 1.386(3) . ?
C9 C12 1.373(3) . ?
C10 C11 1.379(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
O7 Zn1 O7 180.0 2_556 . ?
O8 Zn1 O7 93.09(6) 2_556 2_556 ?
O8 Zn1 O7 86.91(6) . 2_556 ?
O8 Zn1 O7 86.91(6) 2_556 . ?
O8 Zn1 O7 93.09(6) . . ?
O8 Zn1 O8 180.0 2_556 . ?
O8 Zn1 O6 88.11(6) . 2_556 ?
O8 Zn1 O6 91.89(6) 2_556 2_556 ?
O8 Zn1 O6 91.89(6) . . ?
O8 Zn1 O6 88.11(6) 2_556 . ?
O6 Zn1 O7 86.50(5) 2_556 . ?
O6 Zn1 O7 86.50(5) . 2_556 ?
O6 Zn1 O7 93.50(5) . . ?
O6 Zn1 O7 93.50(5) 2_556 2_556 ?
O6 Zn1 O6 180.0 2_556 . ?
O9 Zn2 O9 180.000(1) 2_537 . ?
O9 Zn2 O11 89.89(6) . . ?
O9 Zn2 O11 90.11(6) 2_537 . ?
O9 Zn2 O11 89.89(6) 2_537 2_537 ?
O9 Zn2 O11 90.11(6) . 2_537 ?
O10 Zn2 O9 90.29(6) 2_537 . ?
O10 Zn2 O9 89.71(6) . . ?
O10 Zn2 O9 89.71(6) 2_537 2_537 ?
O10 Zn2 O9 90.29(6) . 2_537 ?
O10 Zn2 O10 180.000(1) . 2_537 ?
O10 Zn2 O11 89.86(6) 2_537 2_537 ?
O10 Zn2 O11 90.14(6) 2_537 . ?
O10 Zn2 O11 89.86(6) . . ?
O10 Zn2 O11 90.14(6) . 2_537 ?
O11 Zn2 O11 180.00(5) . 2_537 ?
C14 O6 Zn1 127.94(11) . . ?
C15 C18 C16 120.55(14) . 2_546 ?
C18 C15 C16 120.01(14) . . ?
C18 C15 C14 118.52(14) . . ?
C16 C15 C14 121.43(14) . . ?
C18 C16 C15 119.44(14) 2_546 . ?
C18 C16 C17 119.60(14) 2_546 . ?
C15 C16 C17 120.95(14) . . ?
O3 C17 C16 117.22(16) . . ?
O3 C17 O4 125.41(17) . . ?
O4 C17 C16 117.36(16) . . ?
O5 C14 C15 117.68(15) . . ?
O6 C14 O5 126.15(15) . . ?
O6 C14 C15 116.09(14) . . ?
C9 N1 C8 119.14(15) . . ?
C10 N1 C8 120.47(16) . . ?
C10 N1 C9 120.22(16) . . ?
C4 C7 C8 120.20(16) . . ?
C6 C7 C8 120.16(16) . . ?
C6 C7 C4 119.63(16) . . ?
C2 C3 C5 120.90(17) . . ?
C7 C8 N1 113.03(14) . . ?
C2 C4 C7 120.50(16) . . ?
O1 C1 C2 118.52(16) . . ?
O2 C1 O1 124.63(17) . . ?
O2 C1 C2 116.85(17) . . ?
C5 C6 C7 120.10(17) . . ?
C3 C2 C4 118.95(16) . . ?
C3 C2 C1 119.22(16) . . ?
C4 C2 C1 121.82(16) . . ?
C12 C13 C13 121.1(2) . 2_666 ?
C11 C13 C13 121.92(19) . 2_666 ?
C11 C13 C12 117.01(16) . . ?
N1 C9 C12 120.95(17) . . ?
C9 C12 C13 120.23(17) . . ?
N1 C10 C11 120.74(18) . . ?
C6 C5 C3 119.87(18) . . ?
C10 C11 C13 120.57(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
