# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1947236'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_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         'C38 H40 Dy2 N8 Ni2 O22'
_chemical_formula_sum            'C38 H40 Dy2 N8 Ni2 O22'
_chemical_formula_weight         1403.20
_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'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.79(3)
_cell_length_b                   13.35(3)
_cell_length_c                   16.23(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.65(4)
_cell_angle_gamma                90.00
_cell_volume                     2390(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.6887.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.027
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21724
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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         0
_reflns_number_gt                3216
_reflns_number_total             4446
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         5.603
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.413
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.093
_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)+(0.1045P)²+52.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2368
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C8 \\sim C7 \\sim C6 \\sim C3 \\sim C17 \\sim C5 \\sim C12 \\sim C4
\\sim C19 \\sim C15 \\sim C13 \\sim C16 \\sim C11 \\sim C14 \\sim C10 \\sim C18
\\sim C2 \\sim C1: within 3.8A with sigma of 0.02 and sigma for terminal atoms
of 0.01
Uanis(O2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C5(H5), C4(H4), C15(H15), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.74278(4) 0.57248(4) 0.63277(3) 0.03389(14) Uani 1 d . . . .
Ni1 Ni 0.43079(11) 0.55692(9) 0.55134(8) 0.0269(3) Uani 1 d . . . .
O2 O 0.5711(6) 0.5517(5) 0.6670(4) 0.0322(17) Uani 1 d . . . U
O5 O 0.2969(6) 0.5820(5) 0.4335(4) 0.0286(16) Uani 1 d . . . U
O13 O 0.4288(6) 0.4180(5) 0.4973(4) 0.0262(15) Uani 1 d . . . U
N3 N 0.3168(8) 0.5205(7) 0.6158(6) 0.042(2) Uani 1 d . . . .
O4 O 0.3892(7) 0.7135(6) 0.5590(5) 0.047(2) Uani 1 d . . . U
O7 O 0.9571(8) 0.5418(8) 0.6499(7) 0.064(3) Uani 1 d . . . U
N1 N 0.9488(10) 0.5789(9) 0.5792(8) 0.057(3) Uani 1 d . . . .
O8 O 0.8437(8) 0.6020(9) 0.5263(7) 0.067(3) Uani 1 d . . . U
O1 O 0.7615(7) 0.6215(7) 0.7882(5) 0.052(2) Uani 1 d . . . U
C9 C 0.3448(11) 0.5136(9) 0.6986(8) 0.045(2) Uani 1 d . . . U
H9 H 0.2847 0.4905 0.7186 0.054 Uiso 1 calc . . R .
C8 C 0.5628(10) 0.5600(8) 0.7455(7) 0.039(2) Uani 1 d . . . U
C7 C 0.4585(10) 0.5375(9) 0.7638(7) 0.041(2) Uani 1 d . . . U
C6 C 0.4627(11) 0.5415(9) 0.8515(8) 0.043(2) Uani 1 d . . . U
H6 H 0.3951 0.5230 0.8649 0.051 Uiso 1 calc . . R .
N6 N 0.1601(10) 0.5512(7) 0.2582(6) 0.046(3) Uani 1 d . . . .
O9 O 1.0381(10) 0.5945(10) 0.5605(8) 0.089(3) Uani 1 d . . . U
C3 C 0.6676(11) 0.5929(9) 0.8155(8) 0.044(2) Uani 1 d . . . U
C17 C 0.2600(9) 0.6740(8) 0.4152(7) 0.037(2) Uani 1 d . . . U
C5 C 0.5666(11) 0.5728(9) 0.9178(8) 0.046(2) Uani 1 d . . . U
H5 H 0.5678 0.5764 0.9753 0.055 Uiso 1 calc . . R .
C12 C 0.3027(11) 0.7481(9) 0.4788(8) 0.047(2) Uani 1 d . . . U
C4 C 0.6692(12) 0.5988(10) 0.8995(8) 0.052(2) Uani 1 d . . . U
H4 H 0.7387 0.6202 0.9446 0.062 Uiso 1 calc . . R .
C19 C 0.4461(11) 0.3389(10) 0.5608(8) 0.051(3) Uani 1 d . . . U
H19A H 0.3756 0.3337 0.5772 0.076 Uiso 1 calc . . GR .
H19B H 0.5157 0.3535 0.6120 0.076 Uiso 1 calc . . GR .
H19C H 0.4585 0.2767 0.5355 0.076 Uiso 1 calc . . GR .
C15 C 0.1501(12) 0.8054(10) 0.3149(10) 0.058(3) Uani 1 d . . . U
H15 H 0.0979 0.8263 0.2599 0.069 Uiso 1 calc . . R .
C13 C 0.2686(11) 0.8446(10) 0.4610(9) 0.052(2) Uani 1 d . . . U
H13 H 0.2968 0.8929 0.5048 0.063 Uiso 1 calc . . R .
C16 C 0.1827(12) 0.7018(10) 0.3287(9) 0.054(3) Uani 1 d . . . U
C11 C 0.4316(12) 0.7776(10) 0.6327(9) 0.056(2) Uani 1 d . . . U
H11A H 0.4519 0.8424 0.6146 0.067 Uiso 1 calc . . R .
H11B H 0.5044 0.7496 0.6757 0.067 Uiso 1 calc . . R .
C14 C 0.1922(12) 0.8717(11) 0.3781(10) 0.061(3) Uani 1 d . . . U
H14 H 0.1699 0.9385 0.3667 0.073 Uiso 1 calc . . R .
C10 C 0.3361(12) 0.7907(11) 0.6742(9) 0.058(2) Uani 1 d . . . U
H10A H 0.2625 0.8149 0.6308 0.087 Uiso 1 calc . . GR .
H10B H 0.3641 0.8380 0.7216 0.087 Uiso 1 calc . . GR .
H10C H 0.3210 0.7274 0.6966 0.087 Uiso 1 calc . . GR .
C18 C 0.1372(12) 0.6343(11) 0.2591(9) 0.056(3) Uani 1 d . . . U
C2 C 0.8733(14) 0.6460(12) 0.8555(10) 0.067(3) Uani 1 d . . . U
H2A H 0.8812 0.6048 0.9065 0.080 Uiso 1 calc . . R .
H2B H 0.9384 0.6272 0.8350 0.080 Uiso 1 calc . . R .
C1 C 0.8908(15) 0.7459(12) 0.8829(10) 0.072(3) Uani 1 d . . . U
H1A H 0.8451 0.7888 0.8353 0.107 Uiso 1 calc . . GR .
H1B H 0.9754 0.7623 0.9005 0.107 Uiso 1 calc . . GR .
H1C H 0.8641 0.7553 0.9318 0.107 Uiso 1 calc . . GR .
O10 O 0.8713(8) 0.7249(7) 0.6753(7) 0.066(3) Uani 1 d . . . U
O11 O 0.6843(10) 0.7482(7) 0.6181(8) 0.074(3) Uani 1 d . . . U
N2 N 0.7829(13) 0.7873(8) 0.6433(10) 0.075(4) Uani 1 d . . . .
O12 O 0.7972(13) 0.8745(10) 0.6474(9) 0.101(4) Uani 1 d . . . U


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Ni1 3.433(7) 3_666 ?
Dy1 O2 2.297(9) . ?
Dy1 O5 2.296(8) 3_666 ?
Dy1 O13 2.356(8) 3_666 ?
Dy1 O7 2.477(12) . ?
Dy1 N1 2.855(14) . ?
Dy1 O8 2.450(12) . ?
Dy1 O1 2.539(11) . ?
Dy1 N6 2.395(10) 3_666 ?
Dy1 O10 2.484(11) . ?
Dy1 O11 2.433(11) . ?
Dy1 N2 2.902(13) . ?
Ni1 Dy1 3.433(7) 3_666 ?
Ni1 O2 2.018(8) . ?
Ni1 O5 2.032(8) . ?
Ni1 O13 2.097(8) 3_666 ?
Ni1 O13 2.048(8) . ?
Ni1 N3 2.031(10) . ?
Ni1 O4 2.160(10) . ?
O2 C8 1.317(14) . ?
O5 Dy1 2.296(8) 3_666 ?
O5 C17 1.302(13) . ?
O13 Dy1 2.356(8) 3_666 ?
O13 Ni1 2.097(8) 3_666 ?
O13 C19 1.439(14) . ?
N3 C9 1.269(15) . ?
O4 C12 1.417(15) . ?
O4 C11 1.412(15) . ?
O7 N1 1.222(16) . ?
N1 O8 1.272(14) . ?
N1 O9 1.212(16) . ?
O1 C3 1.383(15) . ?
O1 C2 1.422(16) . ?
C9 C7 1.420(16) . ?
C8 C7 1.396(16) . ?
C8 C3 1.421(16) . ?
C7 C6 1.408(17) . ?
C6 C5 1.379(17) . ?
N6 Dy1 2.395(10) 3_666 ?
N6 C18 1.143(17) . ?
C3 C4 1.360(18) . ?
C17 C12 1.389(17) . ?
C17 C16 1.428(17) . ?
C5 C4 1.387(19) . ?
C12 C13 1.350(18) . ?
C15 C16 1.432(19) . ?
C15 C14 1.31(2) . ?
C13 C14 1.378(19) . ?
C16 C18 1.40(2) . ?
C11 C10 1.51(2) . ?
C2 C1 1.40(2) . ?
O10 N2 1.292(15) . ?
O11 N2 1.206(16) . ?
N2 O12 1.174(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
O2 Dy1 Ni1 81.0(2) . 3_666 ?
O2 Dy1 O13 70.9(3) . 3_666 ?
O2 Dy1 O7 154.7(3) . . ?
O2 Dy1 N1 173.8(3) . . ?
O2 Dy1 O8 151.4(3) . . ?
O2 Dy1 O1 64.3(3) . . ?
O2 Dy1 N6 88.3(4) . 3_666 ?
O2 Dy1 O10 122.3(3) . . ?
O2 Dy1 O11 84.1(3) . . ?
O2 Dy1 N2 104.1(3) . . ?
O5 Dy1 Ni1 34.92(16) 3_666 3_666 ?
O5 Dy1 O2 87.3(3) 3_666 . ?
O5 Dy1 O13 70.1(2) 3_666 3_666 ?
O5 Dy1 O7 86.3(3) 3_666 . ?
O5 Dy1 N1 86.5(3) 3_666 . ?
O5 Dy1 O8 83.3(3) 3_666 . ?
O5 Dy1 O1 129.0(3) 3_666 . ?
O5 Dy1 N6 72.1(3) 3_666 3_666 ?
O5 Dy1 O10 150.3(3) 3_666 . ?
O5 Dy1 O11 144.7(3) 3_666 . ?
O5 Dy1 N2 156.5(4) 3_666 . ?
O13 Dy1 Ni1 35.67(18) 3_666 3_666 ?
O13 Dy1 O7 129.0(3) 3_666 . ?
O13 Dy1 N1 106.2(4) 3_666 . ?
O13 Dy1 O8 80.6(4) 3_666 . ?
O13 Dy1 O1 128.5(3) 3_666 . ?
O13 Dy1 N6 137.3(3) 3_666 3_666 ?
O13 Dy1 O10 116.8(3) 3_666 . ?
O13 Dy1 O11 74.7(3) 3_666 . ?
O13 Dy1 N2 94.0(3) 3_666 . ?
O7 Dy1 Ni1 106.6(3) . 3_666 ?
O7 Dy1 N1 25.2(3) . . ?
O7 Dy1 O1 101.7(3) . . ?
O7 Dy1 O10 66.8(4) . . ?
O7 Dy1 N2 91.1(4) . . ?
N1 Dy1 Ni1 93.4(3) . 3_666 ?
N1 Dy1 N2 81.4(4) . . ?
O8 Dy1 Ni1 75.8(3) . 3_666 ?
O8 Dy1 O7 51.4(3) . . ?
O8 Dy1 N1 26.3(3) . . ?
O8 Dy1 O1 139.9(3) . . ?
O8 Dy1 O10 70.4(4) . . ?
O8 Dy1 N2 76.9(4) . . ?
O1 Dy1 Ni1 144.2(2) . 3_666 ?
O1 Dy1 N1 120.6(3) . . ?
O1 Dy1 N2 74.4(4) . . ?
N6 Dy1 Ni1 106.2(3) 3_666 3_666 ?
N6 Dy1 O7 66.4(4) 3_666 . ?
N6 Dy1 N1 90.5(4) 3_666 . ?
N6 Dy1 O8 114.0(4) 3_666 . ?
N6 Dy1 O1 66.0(4) 3_666 . ?
N6 Dy1 O10 105.9(4) 3_666 . ?
N6 Dy1 O11 141.4(4) 3_666 . ?
N6 Dy1 N2 127.7(4) 3_666 . ?
O10 Dy1 Ni1 140.5(3) . 3_666 ?
O10 Dy1 N1 63.9(4) . . ?
O10 Dy1 O1 71.4(3) . . ?
O10 Dy1 N2 26.3(3) . . ?
O11 Dy1 Ni1 109.8(3) . 3_666 ?
O11 Dy1 O7 114.4(4) . . ?
O11 Dy1 N1 100.6(4) . . ?
O11 Dy1 O8 88.1(4) . . ?
O11 Dy1 O1 76.8(4) . . ?
O11 Dy1 O10 50.3(4) . . ?
O11 Dy1 N2 24.1(4) . . ?
N2 Dy1 Ni1 125.7(3) . 3_666 ?
Dy1 Ni1 Dy1 126.28(7) 3_666 . ?
O2 Ni1 Dy1 39.8(2) . . ?
O2 Ni1 Dy1 146.4(2) . 3_666 ?
O2 Ni1 O5 172.1(3) . . ?
O2 Ni1 O13 104.4(3) . . ?
O2 Ni1 O13 81.9(4) . 3_666 ?
O2 Ni1 N3 89.2(4) . . ?
O2 Ni1 O4 96.2(3) . . ?
O5 Ni1 Dy1 136.1(2) . . ?
O5 Ni1 Dy1 40.3(2) . 3_666 ?
O5 Ni1 O13 94.2(4) . 3_666 ?
O5 Ni1 O13 81.8(3) . . ?
O5 Ni1 O4 77.2(3) . . ?
O13 Ni1 Dy1 42.1(2) 3_666 . ?
O13 Ni1 Dy1 93.4(3) 3_666 3_666 ?
O13 Ni1 Dy1 42.13(19) . 3_666 ?
O13 Ni1 Dy1 93.92(19) . . ?
O13 Ni1 O13 82.8(3) . 3_666 ?
O13 Ni1 O4 158.8(3) . . ?
O13 Ni1 O4 95.3(3) 3_666 . ?
N3 Ni1 Dy1 91.6(3) . 3_666 ?
N3 Ni1 Dy1 128.8(3) . . ?
N3 Ni1 O5 95.1(4) . . ?
N3 Ni1 O13 170.2(3) . 3_666 ?
N3 Ni1 O13 95.4(4) . . ?
N3 Ni1 O4 89.8(4) . . ?
O4 Ni1 Dy1 117.3(2) . 3_666 ?
O4 Ni1 Dy1 98.8(2) . . ?
Ni1 O2 Dy1 105.9(4) . . ?
C8 O2 Dy1 126.6(6) . . ?
C8 O2 Ni1 125.5(7) . . ?
Ni1 O5 Dy1 104.8(3) . 3_666 ?
C17 O5 Dy1 138.1(7) . 3_666 ?
C17 O5 Ni1 117.1(6) . . ?
Ni1 O13 Dy1 101.3(4) 3_666 3_666 ?
Ni1 O13 Dy1 102.2(3) . 3_666 ?
Ni1 O13 Ni1 97.2(3) . 3_666 ?
C19 O13 Dy1 122.8(6) . 3_666 ?
C19 O13 Ni1 117.1(6) . 3_666 ?
C19 O13 Ni1 112.4(7) . . ?
C9 N3 Ni1 126.2(8) . . ?
C12 O4 Ni1 111.5(7) . . ?
C11 O4 Ni1 128.0(8) . . ?
C11 O4 C12 120.4(10) . . ?
N1 O7 Dy1 95.0(7) . . ?
O7 N1 Dy1 59.8(7) . . ?
O7 N1 O8 117.9(12) . . ?
O8 N1 Dy1 58.8(7) . . ?
O9 N1 Dy1 171.4(10) . . ?
O9 N1 O7 121.0(12) . . ?
O9 N1 O8 121.1(13) . . ?
N1 O8 Dy1 94.9(8) . . ?
C3 O1 Dy1 116.6(7) . . ?
C3 O1 C2 116.6(10) . . ?
C2 O1 Dy1 123.7(9) . . ?
N3 C9 C7 126.7(11) . . ?
O2 C8 C7 124.0(10) . . ?
O2 C8 C3 117.4(10) . . ?
C7 C8 C3 118.6(10) . . ?
C8 C7 C9 124.0(11) . . ?
C8 C7 C6 119.2(10) . . ?
C6 C7 C9 116.8(11) . . ?
C5 C6 C7 120.3(12) . . ?
C18 N6 Dy1 135.5(10) . 3_666 ?
O1 C3 C8 113.4(10) . . ?
C4 C3 O1 125.2(11) . . ?
C4 C3 C8 121.3(12) . . ?
O5 C17 C12 119.9(10) . . ?
O5 C17 C16 121.0(10) . . ?
C12 C17 C16 119.0(11) . . ?
C6 C5 C4 120.7(12) . . ?
C17 C12 O4 113.9(10) . . ?
C13 C12 O4 124.8(11) . . ?
C13 C12 C17 121.2(12) . . ?
C3 C4 C5 119.7(12) . . ?
C14 C15 C16 121.4(13) . . ?
C12 C13 C14 120.1(13) . . ?
C17 C16 C15 116.6(12) . . ?
C18 C16 C17 123.9(12) . . ?
C18 C16 C15 119.5(13) . . ?
O4 C11 C10 110.6(11) . . ?
C15 C14 C13 121.6(14) . . ?
N6 C18 C16 127.7(13) . . ?
C1 C2 O1 117.2(13) . . ?
N2 O10 Dy1 95.2(7) . . ?
N2 O11 Dy1 100.2(8) . . ?
O10 N2 Dy1 58.5(6) . . ?
O11 N2 Dy1 55.6(6) . . ?
O11 N2 O10 113.7(10) . . ?
O12 N2 Dy1 179.0(12) . . ?
O12 N2 O10 122.5(14) . . ?
O12 N2 O11 123.4(14) . . ?

_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_tt
_database_code_depnum_ccdc_archive 'CCDC 1947238'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_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         'C42 H54 Dy2 N8 Ni2 O22, 0.67(O3)'
_chemical_formula_sum            'C42 H54 Dy2 N8 Ni2 O24'
_chemical_formula_weight         1497.35
_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'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.760(6)
_cell_length_b                   13.880(3)
_cell_length_c                   16.570(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.25(3)
_cell_angle_gamma                90.00
_cell_volume                     6130(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    3.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4869
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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         0
_reflns_number_gt                4847
_reflns_number_total             4869
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.141
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1521P)²+47.8046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1946
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C18 \\sim C7 \\sim C9 \\sim C8 \\sim C14 \\sim C3 \\sim C17 \\sim C13
\\sim C19 \\sim C10 \\sim C15 \\sim C16 \\sim C1 \\sim C11 \\sim C5 \\sim C20
\\sim C21 \\sim C6 \\sim C2 \\sim C4: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O13(0.33333) O14(0.33333) O12(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C19(H19), C15(H15), C16(H16), C5(H5), C6(H6), C4(H4)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_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
Dy1 Dy 0.402415(7) 0.756367(15) 0.105949(14) 0.02018(9) Uani 1 d . . 1 . . .
Ni2 Ni 0.5000 0.88481(6) 0.2500 0.01929(18) Uani 1 d . . 2 S T P
Ni1 Ni 0.5000 0.65043(6) 0.2500 0.01952(18) Uani 1 d . . 2 S T P
O4 O 0.57650(10) 0.8857(2) 0.3060(2) 0.0223(7) Uani 1 d . . 1 . U .
O1 O 0.33562(13) 0.7379(2) 0.1810(3) 0.0269(9) Uani 1 d . . 1 . U .
O9 O 0.42080(12) 0.8149(2) -0.0218(2) 0.0288(8) Uani 1 d . . 1 . U .
O2 O 0.57502(10) 0.6639(2) 0.2776(2) 0.0224(7) Uani 1 d . . 1 . U .
O7 O 0.35751(11) 0.5957(3) 0.0742(2) 0.0293(8) Uani 1 d . . 1 . U .
O6 O 0.32649(12) 0.7136(3) -0.0084(2) 0.0301(8) Uani 1 d . . 1 . U .
O10 O 0.43387(11) 0.6626(2) 0.0037(2) 0.0273(8) Uani 1 d . . 1 . U .
O5 O 0.48974(13) 0.7677(2) 0.1638(2) 0.0232(8) Uani 1 d . . 1 . U .
N1 N 0.49632(13) 0.5415(3) 0.3340(2) 0.0243(9) Uani 1 d . . 1 . . .
O8 O 0.28766(11) 0.5760(3) -0.0246(2) 0.0371(9) Uani 1 d . . 1 . U .
N3 N 0.32271(12) 0.6271(3) 0.0126(3) 0.0283(9) Uani 1 d . . 1 . . .
N2 N 0.51324(13) 0.9874(3) 0.1651(3) 0.0232(9) Uani 1 d . . 1 . . .
N4 N 0.43415(18) 0.7332(3) -0.0447(3) 0.0312(11) Uani 1 d . . 1 . . .
C12 C 0.32247(18) 0.9293(4) -0.0292(3) 0.0337(12) Uani 1 d . . 1 . U .
H12A H 0.2882 0.9459 -0.0311 0.040 Uiso 1 calc . . 1 R . .
H12B H 0.3215 0.8740 -0.0654 0.040 Uiso 1 calc . . 1 R . .
C18 C 0.60663(15) 0.9613(3) 0.3093(3) 0.0241(10) Uani 1 d . . 1 . U .
C7 C 0.40696(17) 0.5588(4) 0.3260(3) 0.0333(11) Uani 1 d . . 1 . U .
C9 C 0.45676(17) 0.5164(4) 0.3551(3) 0.0320(11) Uani 1 d . . 1 . U .
H9 H 0.4605 0.4658 0.3931 0.038 Uiso 1 calc . . 1 R . .
C8 C 0.39369(15) 0.6298(4) 0.2630(3) 0.0270(10) Uani 1 d . . 1 . U .
C14 C 0.31758(16) 1.0467(4) 0.1130(3) 0.0329(11) Uani 1 d . . 1 . U .
H14 H 0.2903 1.0520 0.0655 0.039 Uiso 1 calc . . 1 R . .
C3 C 0.34462(16) 0.6660(4) 0.2424(3) 0.0302(10) Uani 1 d . . 1 . U .
C17 C 0.59870(15) 1.0309(3) 0.2452(3) 0.0249(10) Uani 1 d . . 1 . U .
C13 C 0.35224(16) 0.9729(3) 0.1196(3) 0.0262(9) Uani 1 d . . 1 . U .
C19 C 0.55420(16) 1.0345(3) 0.1738(3) 0.0264(10) Uani 1 d . . 1 . U .
H19 H 0.5555 1.0750 0.1298 0.032 Uiso 1 calc . . 1 R . .
O11 O 0.44587(18) 0.7247(3) -0.1094(3) 0.0491(11) Uani 1 d . . 1 . U .
C10 C 0.54065(16) 0.4799(3) 0.3683(3) 0.0320(11) Uani 1 d . . 1 . U .
H10A H 0.5527 0.4563 0.3230 0.048 Uiso 1 calc . . 1 GR . .
H10B H 0.5316 0.4266 0.3978 0.048 Uiso 1 calc . . 1 GR . .
H10C H 0.5665 0.5169 0.4062 0.048 Uiso 1 calc . . 1 GR . .
C15 C 0.32419(16) 1.1128(4) 0.1788(3) 0.0312(11) Uani 1 d . . 1 . U .
H15 H 0.3009 1.1619 0.1758 0.037 Uiso 1 calc . . 1 R . .
C16 C 0.36584(16) 1.1050(3) 0.2491(3) 0.0287(11) Uani 1 d . . 1 . U .
H16 H 0.3702 1.1493 0.2926 0.034 Uiso 1 calc . . 1 R . .
C1 C 0.27550(18) 0.8473(4) 0.2211(4) 0.0393(11) Uani 1 d . . 1 . U .
H1A H 0.2413 0.8691 0.2029 0.059 Uiso 1 calc . . 1 GR . .
H1B H 0.2977 0.9015 0.2269 0.059 Uiso 1 calc . . 1 GR . .
H1C H 0.2814 0.8152 0.2743 0.059 Uiso 1 calc . . 1 GR . .
C11 C 0.3466(2) 1.0135(4) -0.0615(4) 0.0394(12) Uani 1 d . . 1 . U .
H11A H 0.3301 1.0233 -0.1201 0.059 Uiso 1 calc . . 1 GR . .
H11B H 0.3815 0.9998 -0.0543 0.059 Uiso 1 calc . . 1 GR . .
H11C H 0.3435 1.0705 -0.0306 0.059 Uiso 1 calc . . 1 GR . .
C5 C 0.32250(19) 0.5597(4) 0.3400(4) 0.0467(14) Uani 1 d . . 1 . U .
H5 H 0.2989 0.5359 0.3651 0.056 Uiso 1 calc . . 1 R . .
C20 C 0.47258(17) 1.0108(4) 0.0888(3) 0.0301(10) Uani 1 d . . 1 . U .
H20A H 0.4595 0.9523 0.0599 0.045 Uiso 1 calc . . 1 GR . .
H20B H 0.4856 1.0508 0.0525 0.045 Uiso 1 calc . . 1 GR . .
H20C H 0.4463 1.0444 0.1043 0.045 Uiso 1 calc . . 1 GR . .
C21 C 0.5261(3) 0.7720(5) 0.1133(5) 0.0562(18) Uani 1 d . . 1 . U .
H21A H 0.5267 0.7111 0.0861 0.084 Uiso 1 calc . . 1 GR . .
H21B H 0.5589 0.7861 0.1494 0.084 Uiso 1 calc . . 1 GR . .
H21C H 0.5162 0.8217 0.0716 0.084 Uiso 1 calc . . 1 GR . .
C6 C 0.37102(19) 0.5253(4) 0.3641(4) 0.0439(13) Uani 1 d . . 1 . U .
H6 H 0.3800 0.4790 0.4063 0.053 Uiso 1 calc . . 1 R . .
C2 C 0.28524(17) 0.7776(4) 0.1564(4) 0.0314(11) Uani 1 d . . 1 . U .
H2A H 0.2612 0.7252 0.1481 0.038 Uiso 1 calc . . 1 R . .
H2B H 0.2799 0.8109 0.1032 0.038 Uiso 1 calc . . 1 R . .
C4 C 0.30907(17) 0.6300(4) 0.2784(4) 0.0392(12) Uani 1 d . . 1 . U .
H4 H 0.2763 0.6529 0.2614 0.047 Uiso 1 calc . . 1 R . .
O3 O 0.35039(11) 0.9042(2) 0.0575(2) 0.0258(8) Uani 1 d . . 1 . U .
O13 O 0.2119(5) 0.8586(13) 0.3994(12) 0.083(5) Uani 0.33 d . . 1 . U .
O14 O 0.1718(8) 0.8915(17) 0.3332(15) 0.100(6) Uani 0.33 d . . 1 . U .
O12 O 0.2481(4) 0.8334(9) 0.4248(8) 0.045(3) Uani 0.33 d . . 1 . U .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Ni1 3.4028(11) . ?
Dy1 O4 2.283(3) 2_655 ?
Dy1 O1 2.518(4) . ?
Dy1 O9 2.450(4) . ?
Dy1 O2 2.255(3) 2_655 ?
Dy1 O7 2.537(3) . ?
Dy1 O6 2.479(3) . ?
Dy1 O10 2.480(3) . ?
Dy1 O5 2.349(3) . ?
Dy1 N3 2.931(4) . ?
Dy1 N4 2.889(5) . ?
Dy1 O3 2.508(3) . ?
Ni2 O4 2.066(3) . ?
Ni2 O4 2.066(3) 2_655 ?
Ni2 O5 2.130(3) 2_655 ?
Ni2 O5 2.130(3) . ?
Ni2 N2 2.105(4) . ?
Ni2 N2 2.105(4) 2_655 ?
Ni1 Dy1 3.4028(11) 2_655 ?
Ni1 O2 2.012(3) 2_655 ?
Ni1 O2 2.012(3) . ?
Ni1 O5 2.131(3) . ?
Ni1 O5 2.131(3) 2_655 ?
Ni1 N1 2.077(4) 2_655 ?
Ni1 N1 2.077(4) . ?
O4 Dy1 2.283(3) 2_655 ?
O4 C18 1.335(5) . ?
O1 C3 1.397(6) . ?
O1 C2 1.451(6) . ?
O9 N4 1.283(5) . ?
O2 Dy1 2.255(3) 2_655 ?
O2 C8 1.327(6) 2_655 ?
O7 N3 1.269(5) . ?
O6 N3 1.263(6) . ?
O10 N4 1.268(6) . ?
O5 C21 1.482(9) . ?
N1 C9 1.290(6) . ?
N1 C10 1.475(6) . ?
O8 N3 1.222(5) . ?
N2 C19 1.284(6) . ?
N2 C20 1.477(6) . ?
N4 O11 1.209(7) . ?
C12 C11 1.516(8) . ?
C12 O3 1.471(6) . ?
C18 C17 1.407(6) . ?
C18 C13 1.402(6) 2_655 ?
C7 C9 1.455(6) . ?
C7 C8 1.407(7) . ?
C7 C6 1.401(7) . ?
C8 O2 1.327(6) 2_655 ?
C8 C3 1.401(6) . ?
C14 C13 1.389(6) . ?
C14 C15 1.397(7) . ?
C3 C4 1.382(7) . ?
C17 C19 1.453(6) . ?
C17 C16 1.408(6) 2_655 ?
C13 C18 1.402(6) 2_655 ?
C13 O3 1.393(6) . ?
C15 C16 1.397(7) . ?
C16 C17 1.408(6) 2_655 ?
C1 C2 1.524(8) . ?
C5 C6 1.379(7) . ?
C5 C4 1.385(8) . ?
O13 O14 1.40(3) . ?
O13 O12 1.036(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 Ni1 83.12(7) 2_655 . ?
O4 Dy1 O1 81.80(11) 2_655 . ?
O4 Dy1 O9 102.30(11) 2_655 . ?
O4 Dy1 O7 147.86(11) 2_655 . ?
O4 Dy1 O6 133.41(11) 2_655 . ?
O4 Dy1 O10 140.56(10) 2_655 . ?
O4 Dy1 O5 68.65(11) 2_655 . ?
O4 Dy1 N3 147.03(10) 2_655 . ?
O4 Dy1 N4 123.63(12) 2_655 . ?
O4 Dy1 O3 65.38(10) 2_655 . ?
O1 Dy1 Ni1 99.28(8) . . ?
O1 Dy1 O7 68.03(11) . . ?
O1 Dy1 N3 69.30(12) . . ?
O1 Dy1 N4 149.35(13) . . ?
O9 Dy1 Ni1 115.58(7) . . ?
O9 Dy1 O1 145.13(11) . . ?
O9 Dy1 O7 108.73(11) . . ?
O9 Dy1 O6 75.96(11) . . ?
O9 Dy1 O10 52.11(11) . . ?
O9 Dy1 N3 93.23(11) . . ?
O9 Dy1 N4 26.19(11) . . ?
O9 Dy1 O3 72.10(11) . . ?
O2 Dy1 Ni1 34.71(7) 2_655 . ?
O2 Dy1 O4 86.58(11) 2_655 2_655 ?
O2 Dy1 O1 65.55(11) 2_655 . ?
O2 Dy1 O9 148.49(10) 2_655 . ?
O2 Dy1 O7 71.36(11) 2_655 . ?
O2 Dy1 O6 119.40(11) 2_655 . ?
O2 Dy1 O10 102.67(11) 2_655 . ?
O2 Dy1 O5 71.39(11) 2_655 . ?
O2 Dy1 N3 95.22(11) 2_655 . ?
O2 Dy1 N4 126.69(12) 2_655 . ?
O2 Dy1 O3 137.44(11) 2_655 . ?
O7 Dy1 Ni1 90.82(7) . . ?
O7 Dy1 N3 25.56(11) . . ?
O7 Dy1 N4 88.50(12) . . ?
O6 Dy1 Ni1 140.55(8) . . ?
O6 Dy1 O1 76.51(12) . . ?
O6 Dy1 O7 50.79(11) . . ?
O6 Dy1 O10 74.89(11) . . ?
O6 Dy1 N3 25.28(12) . . ?
O6 Dy1 N4 73.31(13) . . ?
O6 Dy1 O3 70.17(11) . . ?
O10 Dy1 Ni1 83.63(7) . . ?
O10 Dy1 O1 137.08(11) . . ?
O10 Dy1 O7 69.12(11) . . ?
O10 Dy1 N3 71.14(11) . . ?
O10 Dy1 N4 25.92(11) . . ?
O10 Dy1 O3 119.44(11) . . ?
O5 Dy1 Ni1 38.24(8) . . ?
O5 Dy1 O1 128.58(13) . . ?
O5 Dy1 O9 83.68(12) . . ?
O5 Dy1 O7 122.31(10) . . ?
O5 Dy1 O6 152.53(12) . . ?
O5 Dy1 O10 78.08(11) . . ?
O5 Dy1 N3 142.80(11) . . ?
O5 Dy1 N4 80.26(13) . . ?
O5 Dy1 O3 120.79(11) . . ?
N3 Dy1 Ni1 116.15(8) . . ?
N4 Dy1 Ni1 100.53(9) . . ?
N4 Dy1 N3 81.01(12) . . ?
O3 Dy1 Ni1 148.45(7) . . ?
O3 Dy1 O1 78.70(11) . . ?
O3 Dy1 O7 116.55(11) . . ?
O3 Dy1 N3 92.86(11) . . ?
O3 Dy1 N4 95.83(12) . . ?
O4 Ni2 O4 179.35(17) . 2_655 ?
O4 Ni2 O5 77.01(12) 2_655 . ?
O4 Ni2 O5 103.50(13) . . ?
O4 Ni2 O5 103.50(13) 2_655 2_655 ?
O4 Ni2 O5 77.01(12) . 2_655 ?
O4 Ni2 N2 86.95(13) 2_655 2_655 ?
O4 Ni2 N2 92.61(13) 2_655 . ?
O4 Ni2 N2 86.95(13) . . ?
O4 Ni2 N2 92.61(13) . 2_655 ?
O5 Ni2 O5 80.47(19) . 2_655 ?
N2 Ni2 O5 161.60(14) . 2_655 ?
N2 Ni2 O5 161.60(14) 2_655 . ?
N2 Ni2 O5 94.81(14) 2_655 2_655 ?
N2 Ni2 O5 94.81(14) . . ?
N2 Ni2 N2 94.9(2) . 2_655 ?
Dy1 Ni1 Dy1 128.79(3) 2_655 . ?
O2 Ni1 Dy1 133.58(9) 2_655 2_655 ?
O2 Ni1 Dy1 39.65(9) 2_655 . ?
O2 Ni1 Dy1 133.58(9) . . ?
O2 Ni1 Dy1 39.65(9) . 2_655 ?
O2 Ni1 O2 169.30(18) . 2_655 ?
O2 Ni1 O5 80.83(13) 2_655 . ?
O2 Ni1 O5 80.83(13) . 2_655 ?
O2 Ni1 O5 90.96(13) . . ?
O2 Ni1 O5 90.96(13) 2_655 2_655 ?
O2 Ni1 N1 99.06(13) 2_655 2_655 ?
O2 Ni1 N1 88.76(13) . 2_655 ?
O2 Ni1 N1 99.06(13) . . ?
O2 Ni1 N1 88.76(13) 2_655 . ?
O5 Ni1 Dy1 94.06(9) 2_655 . ?
O5 Ni1 Dy1 43.04(9) . . ?
O5 Ni1 Dy1 43.04(9) 2_655 2_655 ?
O5 Ni1 Dy1 94.06(9) . 2_655 ?
O5 Ni1 O5 80.41(19) 2_655 . ?
N1 Ni1 Dy1 91.32(10) . 2_655 ?
N1 Ni1 Dy1 127.29(10) 2_655 2_655 ?
N1 Ni1 Dy1 127.29(10) . . ?
N1 Ni1 Dy1 91.32(10) 2_655 . ?
N1 Ni1 O5 97.41(14) . 2_655 ?
N1 Ni1 O5 169.31(14) . . ?
N1 Ni1 O5 169.31(14) 2_655 2_655 ?
N1 Ni1 O5 97.41(14) 2_655 . ?
N1 Ni1 N1 86.6(2) 2_655 . ?
Ni2 O4 Dy1 109.28(13) . 2_655 ?
C18 O4 Dy1 123.2(2) . 2_655 ?
C18 O4 Ni2 125.2(3) . . ?
C3 O1 Dy1 115.2(3) . . ?
C3 O1 C2 115.9(4) . . ?
C2 O1 Dy1 127.4(3) . . ?
N4 O9 Dy1 96.3(3) . . ?
Ni1 O2 Dy1 105.64(13) . 2_655 ?
C8 O2 Dy1 125.0(2) 2_655 2_655 ?
C8 O2 Ni1 129.4(3) 2_655 . ?
N3 O7 Dy1 94.9(3) . . ?
N3 O6 Dy1 97.8(2) . . ?
N4 O10 Dy1 95.3(3) . . ?
Ni2 O5 Dy1 104.70(14) . . ?
Ni2 O5 Ni1 99.56(15) . . ?
Ni1 O5 Dy1 98.72(13) . . ?
C21 O5 Dy1 124.0(4) . . ?
C21 O5 Ni2 111.3(3) . . ?
C21 O5 Ni1 115.2(3) . . ?
C9 N1 Ni1 125.7(3) . . ?
C9 N1 C10 114.9(4) . . ?
C10 N1 Ni1 119.2(3) . . ?
O7 N3 Dy1 59.6(2) . . ?
O6 N3 Dy1 56.9(2) . . ?
O6 N3 O7 116.3(4) . . ?
O8 N3 Dy1 176.5(3) . . ?
O8 N3 O7 121.8(4) . . ?
O8 N3 O6 121.9(4) . . ?
C19 N2 Ni2 125.7(3) . . ?
C19 N2 C20 115.1(4) . . ?
C20 N2 Ni2 119.1(3) . . ?
O9 N4 Dy1 57.5(3) . . ?
O10 N4 Dy1 58.8(3) . . ?
O10 N4 O9 116.2(5) . . ?
O11 N4 Dy1 177.8(4) . . ?
O11 N4 O9 121.4(5) . . ?
O11 N4 O10 122.4(4) . . ?
O3 C12 C11 111.3(4) . . ?
O4 C18 C17 123.1(4) . . ?
O4 C18 C13 118.5(4) . 2_655 ?
C13 C18 C17 118.4(4) 2_655 . ?
C8 C7 C9 123.8(4) . . ?
C6 C7 C9 116.5(5) . . ?
C6 C7 C8 119.7(4) . . ?
N1 C9 C7 127.1(5) . . ?
O2 C8 C7 123.6(4) 2_655 . ?
O2 C8 C3 118.5(4) 2_655 . ?
C3 C8 C7 117.8(4) . . ?
C13 C14 C15 119.1(4) . . ?
O1 C3 C8 113.4(4) . . ?
C4 C3 O1 124.7(4) . . ?
C4 C3 C8 121.9(5) . . ?
C18 C17 C19 123.8(4) . . ?
C18 C17 C16 119.4(4) . 2_655 ?
C16 C17 C19 116.7(4) 2_655 . ?
C14 C13 C18 122.2(4) . 2_655 ?
C14 C13 O3 124.4(4) . . ?
O3 C13 C18 113.3(4) . 2_655 ?
N2 C19 C17 126.8(4) . . ?
C14 C15 C16 119.8(4) . . ?
C15 C16 C17 120.9(4) . 2_655 ?
C6 C5 C4 119.8(5) . . ?
C5 C6 C7 121.0(5) . . ?
O1 C2 C1 113.0(4) . . ?
C3 C4 C5 119.7(4) . . ?
C12 O3 Dy1 127.3(3) . . ?
C13 O3 Dy1 115.1(2) . . ?
C13 O3 C12 117.4(4) . . ?
O12 O13 O14 153(2) . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1947237'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-06-03
_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         'C40 H48 N16 Na2 Ni2 O8'
_chemical_formula_sum            'C40 H48 N16 Na2 Ni2 O8'
_chemical_formula_weight         1044.34
_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'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.989(6)
_cell_length_b                   11.319(3)
_cell_length_c                   20.032(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.044(3)
_cell_angle_gamma                90.00
_cell_volume                     4750(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.43
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stripe
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26872
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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         0
_reflns_number_gt                3543
_reflns_number_total             4645
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         0.518
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.365
_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)+(0.0718P)²+7.7188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1383
_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 C(H,H,H) groups
2. Restrained distances
 C1-Na1
 2 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C19(H19a,H19b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15), C17(H17)
3.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c)
;
_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_refinement_flags_posn
Ni1 Ni 0.62655(2) 0.19857(5) 0.27409(3) 0.0344(2) Uani 1 d . . .
Na1 Na 0.53423(7) 0.27180(15) 0.34058(9) 0.0369(4) Uani 1 d . . D
O1 O 0.62496(13) 0.1748(2) 0.36781(16) 0.0345(6) Uani 1 d . . .
O2 O 0.58457(14) 0.1622(3) 0.46326(17) 0.0469(8) Uani 1 d . . .
O3 O 0.57155(12) 0.3334(2) 0.25239(16) 0.0327(6) Uani 1 d . . .
O4 O 0.47785(13) 0.4783(3) 0.15082(16) 0.0394(7) Uani 1 d . . .
N1 N 0.67459(16) 0.0550(4) 0.2907(2) 0.0438(9) Uani 1 d . . .
N2 N 0.70337(15) 0.2932(3) 0.3398(2) 0.0405(9) Uani 1 d . . .
N3 N 0.61920(19) 0.2326(4) 0.1745(2) 0.0511(10) Uani 1 d . . .
N6 N 0.54565(15) 0.1117(3) 0.2129(2) 0.0393(8) Uani 1 d . . .
N7 N 0.54254(17) 0.0215(4) 0.1820(2) 0.0500(10) Uani 1 d . . .
N8 N 0.5374(3) -0.0655(5) 0.1486(4) 0.099(2) Uani 1 d . . .
C1 C 0.63355(18) 0.0746(4) 0.4045(2) 0.0349(9) Uani 1 d . . D
C2 C 0.6141(2) 0.0621(4) 0.4585(2) 0.0418(10) Uani 1 d . . .
C3 C 0.6242(3) -0.0420(5) 0.5010(3) 0.0594(14) Uani 1 d . . .
H3 H 0.6102 -0.0482 0.5355 0.071 Uiso 1 calc . . R
C4 C 0.6553(3) -0.1371(5) 0.4917(3) 0.0692(16) Uani 1 d . . .
H4 H 0.6626 -0.2061 0.5207 0.083 Uiso 1 calc . . R
C5 C 0.6746(3) -0.1292(5) 0.4409(3) 0.0625(15) Uani 1 d . . .
H5 H 0.6951 -0.1932 0.4352 0.075 Uiso 1 calc . . R
C6 C 0.6642(2) -0.0255(4) 0.3961(3) 0.0432(10) Uani 1 d . . .
C7 C 0.6846(2) -0.0248(4) 0.3413(3) 0.0461(11) Uani 1 d . . .
H7 H 0.7078 -0.0903 0.3429 0.055 Uiso 1 calc . . R
C8 C 0.6996(3) 0.0314(6) 0.2403(4) 0.0743(18) Uani 1 d . . .
H8A H 0.6651 0.0313 0.1853 0.111 Uiso 1 calc . . GR
H8B H 0.7204 -0.0442 0.2538 0.111 Uiso 1 calc . . GR
H8C H 0.7297 0.0917 0.2488 0.111 Uiso 1 calc . . GR
C9 C 0.5583(3) 0.1561(6) 0.5118(3) 0.0701(17) Uani 1 d . . .
H9A H 0.5920 0.1409 0.5668 0.084 Uiso 1 calc . . R
H9B H 0.5273 0.0926 0.4935 0.084 Uiso 1 calc . . R
C10 C 0.5272(3) 0.2711(8) 0.5051(4) 0.093(2) Uani 1 d . . .
H10A H 0.4957 0.2874 0.4501 0.139 Uiso 1 calc . . GR
H10B H 0.5588 0.3326 0.5265 0.139 Uiso 1 calc . . GR
H10C H 0.5070 0.2676 0.5343 0.139 Uiso 1 calc . . GR
C11 C 0.58764(18) 0.4431(4) 0.2464(2) 0.0331(9) Uani 1 d . . .
C12 C 0.53878(19) 0.5252(4) 0.1971(2) 0.0366(9) Uani 1 d . . .
C13 C 0.5528(2) 0.6431(4) 0.1970(3) 0.0493(11) Uani 1 d . . .
H13 H 0.5200 0.6967 0.1667 0.059 Uiso 1 calc . . R
C14 C 0.6163(3) 0.6826(4) 0.2423(3) 0.0602(14) Uani 1 d . . .
H14 H 0.6255 0.7620 0.2415 0.072 Uiso 1 calc . . R
C15 C 0.6644(2) 0.6049(4) 0.2875(3) 0.0540(12) Uani 1 d . . .
H15 H 0.7064 0.6316 0.3171 0.065 Uiso 1 calc . . R
C16 C 0.6512(2) 0.4841(4) 0.2896(3) 0.0398(10) Uani 1 d . . .
C17 C 0.70387(19) 0.4064(4) 0.3390(3) 0.0442(11) Uani 1 d . . .
H17 H 0.7428 0.4425 0.3746 0.053 Uiso 1 calc . . R
C18 C 0.7633(2) 0.2337(5) 0.4009(3) 0.0637(15) Uani 1 d . . .
H18A H 0.7556 0.1864 0.4345 0.096 Uiso 1 calc . . GR
H18B H 0.7952 0.2920 0.4325 0.096 Uiso 1 calc . . GR
H18C H 0.7780 0.1841 0.3752 0.096 Uiso 1 calc . . GR
C19 C 0.4269(2) 0.5576(4) 0.0983(3) 0.0540(12) Uani 1 d . . .
H19A H 0.4383 0.6015 0.0662 0.065 Uiso 1 calc . . R
H19B H 0.4194 0.6135 0.1291 0.065 Uiso 1 calc . . R
C20 C 0.3676(2) 0.4851(5) 0.0455(3) 0.0607(14) Uani 1 d . . .
H20A H 0.3741 0.4356 0.0116 0.091 Uiso 1 calc . . GR
H20B H 0.3321 0.5369 0.0134 0.091 Uiso 1 calc . . GR
H20C H 0.3589 0.4368 0.0779 0.091 Uiso 1 calc . . GR
N4 N 0.6544(3) 0.2851(5) 0.1654(3) 0.0713(15) Uani 1 d . . .
N5 N 0.6888(4) 0.3307(8) 0.1520(5) 0.158(4) Uani 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
Ni1 Na1 3.4700(18) 2_655 ?
Ni1 O1 1.918(3) . ?
Ni1 O3 1.938(3) . ?
Ni1 N1 1.938(4) . ?
Ni1 N2 1.952(3) . ?
Ni1 N3 1.940(4) . ?
Ni1 N6 1.963(3) . ?
Na1 O1 2.301(3) . ?
Na1 O2 2.406(3) . ?
Na1 O3 2.505(3) . ?
Na1 O3 2.361(3) 2_655 ?
Na1 O4 2.375(3) 2_655 ?
Na1 N6 2.467(4) 2_655 ?
O1 C1 1.303(5) . ?
O2 C2 1.383(6) . ?
O2 C9 1.440(5) . ?
O3 Na1 2.361(3) 2_655 ?
O3 C11 1.330(5) . ?
O4 Na1 2.375(3) 2_655 ?
O4 C12 1.386(5) . ?
O4 C19 1.439(5) . ?
N1 C7 1.276(6) . ?
N1 C8 1.475(6) . ?
N2 C17 1.281(6) . ?
N2 C18 1.483(6) . ?
N3 N4 1.155(6) . ?
N6 Na1 2.467(4) 2_655 ?
N6 N7 1.175(5) . ?
N7 N8 1.157(6) . ?
C1 C2 1.415(6) . ?
C1 C6 1.429(6) . ?
C2 C3 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(7) . ?
C6 C7 1.441(7) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.484(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.420(6) . ?
C11 C16 1.409(5) . ?
C12 C13 1.380(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.403(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(6) . ?
C16 C17 1.437(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.510(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N4 N5 1.154(7) . ?

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
O1 Ni1 Na1 92.70(9) . 2_655 ?
O1 Ni1 O3 86.54(12) . . ?
O1 Ni1 N1 93.17(14) . . ?
O1 Ni1 N2 87.43(14) . . ?
O1 Ni1 N3 173.49(15) . . ?
O1 Ni1 N6 88.66(14) . . ?
O3 Ni1 Na1 40.53(8) . 2_655 ?
O3 Ni1 N1 174.80(14) . . ?
O3 Ni1 N2 92.02(13) . . ?
O3 Ni1 N3 87.41(16) . . ?
O3 Ni1 N6 83.78(13) . . ?
N1 Ni1 Na1 134.35(11) . 2_655 ?
N1 Ni1 N2 93.16(15) . . ?
N1 Ni1 N3 92.63(18) . . ?
N1 Ni1 N6 91.02(15) . . ?
N2 Ni1 Na1 132.32(11) . 2_655 ?
N2 Ni1 N6 174.43(15) . . ?
N3 Ni1 Na1 81.12(12) . 2_655 ?
N3 Ni1 N2 95.20(16) . . ?
N3 Ni1 N6 88.27(16) . . ?
N6 Ni1 Na1 43.94(11) . 2_655 ?
O1 Na1 O2 67.24(11) . . ?
O1 Na1 O3 66.59(10) . . ?
O1 Na1 O3 149.62(12) . 2_655 ?
O1 Na1 O4 126.90(12) . 2_655 ?
O1 Na1 N6 102.21(12) . 2_655 ?
O2 Na1 O3 132.51(11) . . ?
O2 Na1 N6 85.04(12) . 2_655 ?
O3 Na1 O2 134.02(12) 2_655 . ?
O3 Na1 O3 92.79(11) 2_655 . ?
O3 Na1 O4 68.56(10) 2_655 2_655 ?
O3 Na1 N6 65.27(11) 2_655 2_655 ?
O4 Na1 O2 116.71(13) 2_655 . ?
O4 Na1 O3 83.56(11) 2_655 . ?
O4 Na1 N6 130.53(12) 2_655 2_655 ?
N6 Na1 O3 115.00(12) 2_655 . ?
Ni1 O1 Na1 104.15(12) . . ?
C1 O1 Ni1 126.1(3) . . ?
C1 O1 Na1 112.7(2) . . ?
C2 O2 Na1 110.7(2) . . ?
C2 O2 C9 117.6(4) . . ?
C9 O2 Na1 122.5(3) . . ?
Ni1 O3 Na1 96.52(11) . . ?
Ni1 O3 Na1 107.22(12) . 2_655 ?
Na1 O3 Na1 77.69(10) 2_655 . ?
C11 O3 Ni1 122.9(2) . . ?
C11 O3 Na1 124.8(2) . . ?
C11 O3 Na1 117.9(2) . 2_655 ?
C12 O4 Na1 117.7(2) . 2_655 ?
C12 O4 C19 117.4(3) . . ?
C19 O4 Na1 124.8(3) . 2_655 ?
C7 N1 Ni1 124.4(3) . . ?
C7 N1 C8 116.3(4) . . ?
C8 N1 Ni1 119.2(3) . . ?
C17 N2 Ni1 123.6(3) . . ?
C17 N2 C18 116.9(4) . . ?
C18 N2 Ni1 119.1(3) . . ?
N4 N3 Ni1 127.7(4) . . ?
Ni1 N6 Na1 102.54(15) . 2_655 ?
N7 N6 Ni1 120.9(3) . . ?
N7 N6 Na1 127.2(3) . 2_655 ?
N8 N7 N6 177.1(5) . . ?
O1 C1 C2 119.9(4) . . ?
O1 C1 C6 123.9(4) . . ?
C2 C1 C6 116.2(4) . . ?
O2 C2 C1 112.9(4) . . ?
O2 C2 C3 125.2(4) . . ?
C3 C2 C1 121.9(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.4(4) . . ?
C5 C6 C1 120.6(5) . . ?
C5 C6 C7 118.0(5) . . ?
N1 C7 C6 127.7(4) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 110.1 . . ?
O2 C9 H9B 110.1 . . ?
O2 C9 C10 107.8(5) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 119.1(3) . . ?
O3 C11 C16 123.1(4) . . ?
C16 C11 C12 117.7(4) . . ?
O4 C12 C11 115.4(3) . . ?
C13 C12 O4 123.8(4) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.2(4) . . ?
C11 C16 C17 121.6(4) . . ?
C15 C16 C17 118.1(4) . . ?
N2 C17 C16 127.5(4) . . ?
N2 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 H19A 110.1 . . ?
O4 C19 H19B 110.1 . . ?
O4 C19 C20 108.2(4) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 N4 N3 174.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
