# 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_NH79
_database_code_depnum_ccdc_archive 'CCDC 1945412'
_audit_update_record             
;
2020-03-07 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C9 H8 Cd O8'
_chemical_formula_sum            'C9 H8 Cd O8'
_chemical_formula_weight         356.57
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   19.5375(6)
_cell_length_b                   9.0967(2)
_cell_length_c                   13.0715(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.1414(12)
_cell_angle_gamma                90
_cell_volume                     2067.34(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8447.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.2911
_exptl_crystal_description       block
_exptl_crystal_F_000             1386.4805
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16104
_diffrn_reflns_theta_full        25.0473
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.75
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1762
_reflns_number_total             1813
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4703
_refine_diff_density_min         -0.6543
_refine_diff_density_rms         0.1043
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.3979
_refine_ls_goodness_of_fit_ref   1.0616
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.0616
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+6.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0496
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3)
2.b Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cd1 Cd 0.313365(9) 0.596820(18) 0.195237(14) 0.00616(9) Uani 1.000000 .
O1 O 0.42594(9) 0.71373(18) 0.30803(15) 0.0100(4) Uani 1.000000 .
O2 O 0.33551(10) 0.87581(19) 0.21397(15) 0.0093(4) Uani 1.000000 .
O3 O 0.22227(10) 0.38939(19) 0.08727(16) 0.0110(4) Uani 1.000000 .
O4 O 0.18855(10) 0.62278(18) 0.07342(15) 0.0083(4) Uani 1.000000 .
O5 O 0.39009(11) 0.39728(18) 0.27782(17) 0.0137(4) Uani 1.000000 .
O6 O 0.51041(10) 0.47936(19) 0.38608(17) 0.0153(4) Uani 1.000000 .
H6 H 0.4892(3) 0.5619(2) 0.366(2) 0.0230(6) Uiso 1.000000 GR
O7 O 0.27884(11) 0.5913(2) 0.34791(17) 0.0107(4) Uani 1.000000 .
O8 O 0.34121(11) 0.6196(2) 0.04321(17) 0.0120(4) Uani 1.000000 .
C1 C 0.40360(14) 0.8464(3) 0.2828(2) 0.0063(5) Uani 1.000000 .
C2 C 0.46100(13) 0.9657(3) 0.33788(19) 0.0050(5) Uani 1.000000 .
C3 C 0.43719(14) 1.1115(3) 0.3172(2) 0.0060(5) Uani 1.000000 .
H3 H 0.38484(14) 1.1338(3) 0.2676(2) 0.0072(6) Uiso 1.000000 R
C4 C 0.48933(13) 1.2245(3) 0.3684(2) 0.0062(5) Uani 1.000000 .
C5 C 0.56648(13) 1.1939(3) 0.44020(19) 0.0059(5) Uani 1.000000 .
H5 H 0.60232(13) 1.2717(3) 0.47358(19) 0.0071(6) Uiso 1.000000 R
C6 C 0.59059(13) 1.0480(3) 0.46255(19) 0.0053(5) Uani 1.000000 .
C7 C 0.53793(14) 0.9349(3) 0.4117(2) 0.0058(5) Uani 1.000000 .
H7 H 0.55455(14) 0.8356(3) 0.4273(2) 0.0070(6) Uiso 1.000000 R
C8 C 0.17256(13) 0.4877(3) 0.04538(19) 0.0062(5) Uani 1.000000 .
C9 C 0.45879(14) 0.3759(3) 0.3407(2) 0.0070(5) Uani 1.000000 .
H7a H 0.240(2) 0.542(4) 0.329(3) 0.023(9) Uiso 1.000000 .
H8a H 0.330(2) 0.555(4) -0.000(3) 0.025(10) Uiso 1.000000 .
H8b H 0.3301(19) 0.696(4) 0.009(3) 0.024(10) Uiso 1.000000 .
H7b H 0.270(2) 0.681(5) 0.359(4) 0.050(12) Uiso 1.000000 .


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
Cd1 O1 2.2768(16) . ?
Cd1 O2 2.5674(17) . ?
Cd1 O3 2.5354(18) . ?
Cd1 O4 2.2350(17) . ?
Cd1 O5 2.2871(17) . ?
Cd1 O7 2.3808(19) . ?
Cd1 O8 2.297(2) . ?
O1 C1 1.275(3) . ?
O2 C1 1.248(3) . ?
O3 C8 1.248(3) . ?
O4 C8 1.279(3) . ?
O5 C9 1.228(3) . ?
O6 C9 1.307(3) . ?
C1 C2 1.489(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.479(3) 1_565 ?
C5 C6 1.393(3) . ?
C6 C7 1.391(3) . ?
C6 C8 1.504(3) 8_566 ?

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 Cd1 O1 53.52(6) . . ?
O3 Cd1 O1 159.00(6) . . ?
O3 Cd1 O2 146.48(6) . . ?
O4 Cd1 O1 146.07(6) . . ?
O4 Cd1 O2 92.59(6) . . ?
O4 Cd1 O3 54.64(6) . . ?
O5 Cd1 O1 80.42(6) . . ?
O5 Cd1 O2 133.94(6) . . ?
O5 Cd1 O3 79.31(6) . . ?
O5 Cd1 O4 133.42(6) . . ?
O7 Cd1 O1 91.52(6) . . ?
O7 Cd1 O2 92.34(6) . . ?
O7 Cd1 O3 93.18(6) . . ?
O7 Cd1 O4 88.01(7) . . ?
O7 Cd1 O5 87.87(7) . . ?
O8 Cd1 O1 88.74(7) . . ?
O8 Cd1 O2 84.10(7) . . ?
O8 Cd1 O3 88.21(7) . . ?
O8 Cd1 O4 89.21(7) . . ?
O8 Cd1 O5 96.73(7) . . ?
O8 Cd1 O7 175.38(7) . . ?
C1 O1 Cd1 99.15(14) . . ?
C1 O2 Cd1 86.26(14) . . ?
C8 O3 Cd1 85.35(14) . . ?
C8 O4 Cd1 98.46(14) . . ?
C9 O5 Cd1 136.26(16) . . ?
O2 C1 O1 121.1(2) . . ?
C2 C1 O1 118.1(2) . . ?
C2 C1 O2 120.8(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 121.6(2) . . ?
C7 C2 C3 119.0(2) . . ?
C4 C3 C2 120.4(2) . . ?
C5 C4 C3 120.6(2) . . ?
C9 C4 C3 116.5(2) 1_565 . ?
C9 C4 C5 122.9(2) 1_565 . ?
C6 C5 C4 119.3(2) . . ?
C7 C6 C5 119.9(2) . . ?
C8 C6 C5 120.3(2) 8_566 . ?
C8 C6 C7 119.8(2) 8_566 . ?
C6 C7 C2 120.7(2) . . ?
O4 C8 O3 121.5(2) . . ?
C6 C8 O3 121.4(2) 8_465 . ?
C6 C8 O4 117.0(2) 8_465 . ?
O6 C9 O5 124.8(2) . . ?
C4 C9 O5 120.5(2) 1_545 . ?
C4 C9 O6 114.7(2) 1_545 . ?

_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_nh72
_database_code_depnum_ccdc_archive 'CCDC 1945414'
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C28 H18 Cu N2 O12'
_chemical_formula_sum            'C28 H18 Cu N2 O12'
_chemical_formula_weight         638.01
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   10.6268(6)
_cell_length_b                   11.0196(6)
_cell_length_c                   22.5383(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.724(3)
_cell_angle_gamma                90
_cell_volume                     2584.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.93
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1839 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.7001.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.6397
_exptl_crystal_description       block
_exptl_crystal_F_000             1302.1523
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20168
_diffrn_reflns_theta_full        25.0459
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1929
_reflns_number_total             2287
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_refine_diff_density_max         0.3836
_refine_diff_density_min         -0.5361
_refine_diff_density_rms         0.1001
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             6.8527
_refine_ls_goodness_of_fit_ref   1.0865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.0865
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0094P)²+8.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0881
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3a), C6(H6), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 1.13495(4) 0.25 0.00911(15) Uani 1.000000 2 S T P
O1 O 0.40139(17) 1.14369(17) 0.14293(8) 0.0119(4) Uani 1.000000 1 . . .
O2 O 0.60703(17) 1.13485(16) 0.18568(8) 0.0097(4) Uani 1.000000 1 . . .
O3 O 0.31064(19) 1.28955(19) -0.06778(9) 0.0194(5) Uani 1.000000 1 . . .
H3 H 0.2520(17) 1.304(2) -0.0980(4) 0.0291(7) Uiso 1.000000 1 GR . .
O4 O 0.3948(2) 1.1814(2) -0.13486(9) 0.0231(5) Uani 1.000000 1 . . .
O5 O 0.85697(19) 1.06460(18) -0.04710(9) 0.0173(5) Uani 1.000000 1 . . .
H5 H 0.9295(13) 1.035(3) -0.0478(4) 0.0259(7) Uiso 1.000000 1 GR . .
O6 O 0.91084(19) 1.0147(2) 0.05129(9) 0.0212(5) Uani 1.000000 1 . . .
N1 N 0.5 0.9556(3) 0.25 0.0115(7) Uani 1.000000 2 S T P
N2 N 0.5 0.3145(3) 0.25 0.0102(7) Uani 1.000000 2 S T P
C1 C 0.5176(3) 1.1395(2) 0.13870(12) 0.0098(6) Uani 1.000000 1 . . .
C2 C 0.5535(3) 1.1401(2) 0.07799(12) 0.0104(6) Uani 1.000000 1 . . .
C3 C 0.4657(3) 1.1797(2) 0.02752(12) 0.0118(6) Uani 1.000000 1 . . .
H3a H 0.3845(3) 1.2098(2) 0.03225(12) 0.0142(7) Uiso 1.000000 1 R . .
C4 C 0.4947(3) 1.1760(2) -0.02989(13) 0.0125(6) Uani 1.000000 1 . . .
C5 C 0.3967(3) 1.2146(3) -0.08370(13) 0.0151(6) Uani 1.000000 1 . . .
C6 C 0.6135(3) 1.1337(2) -0.03707(12) 0.0122(6) Uani 1.000000 1 . . .
H6 H 0.6332(3) 1.1297(2) -0.07629(12) 0.0147(7) Uiso 1.000000 1 R . .
C7 C 0.7037(3) 1.0971(2) 0.01352(13) 0.0123(6) Uani 1.000000 1 . . .
C8 C 0.8337(3) 1.0545(2) 0.00741(13) 0.0135(6) Uani 1.000000 1 . . .
C9 C 0.6739(3) 1.1006(2) 0.07076(13) 0.0114(6) Uani 1.000000 1 . . .
H9 H 0.7360(3) 1.0758(2) 0.10513(13) 0.0137(7) Uiso 1.000000 1 R . .
C10 C 0.4019(3) 0.8931(2) 0.21734(13) 0.0133(6) Uani 1.000000 1 . . .
H10 H 0.3322(3) 0.9368(2) 0.19377(13) 0.0159(7) Uiso 1.000000 1 R . .
C11 C 0.3976(3) 0.7682(2) 0.21645(12) 0.0125(6) Uani 1.000000 1 . . .
H11 H 0.3256(3) 0.7272(2) 0.19318(12) 0.0150(7) Uiso 1.000000 1 R . .
C12 C 0.5 0.7023(3) 0.25 0.0106(8) Uani 1.000000 2 S T P
C13 C 0.5 0.5682(3) 0.25 0.0084(8) Uani 1.000000 2 S T P
C14 C 0.3871(3) 0.5017(2) 0.23080(12) 0.0143(6) Uani 1.000000 1 . . .
H14 H 0.3077(3) 0.5427(2) 0.21756(12) 0.0171(7) Uiso 1.000000 1 R . .
C15 C 0.3909(3) 0.3759(2) 0.23110(12) 0.0128(6) Uani 1.000000 1 . . .
H15 H 0.3135(3) 0.3320(2) 0.21741(12) 0.0154(7) Uiso 1.000000 1 R . .


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
Cu1 O1 2.4297(18) 2_655 ?
Cu1 O1 2.4297(18) . ?
Cu1 O2 2.0162(18) 2_655 ?
Cu1 O2 2.0162(18) . ?
Cu1 N1 1.976(3) . ?
Cu1 N2 1.979(3) 1_565 ?
Cu1 C1 2.554(3) . ?
Cu1 C1 2.554(3) 2_655 ?
O1 C1 1.259(3) . ?
O2 C1 1.272(3) . ?
O3 H3 0.8400 . ?
O3 C5 1.334(3) . ?
O4 C5 1.206(3) . ?
O5 H5 0.8400 . ?
O5 C8 1.306(3) . ?
O6 C8 1.230(3) . ?
N1 C10 1.338(3) 2_655 ?
N1 C10 1.338(3) . ?
N2 C15 1.335(3) . ?
N2 C15 1.335(3) 2_655 ?
C1 C2 1.493(4) . ?
C2 C3 1.387(4) . ?
C2 C9 1.392(4) . ?
C3 H3a 0.9500 . ?
C3 C4 1.391(4) . ?
C4 C5 1.491(4) . ?
C4 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C8 1.492(4) . ?
C7 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) 2_655 ?
C12 C13 1.478(5) . ?
C13 C14 1.398(3) 2_655 ?
C13 C14 1.398(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?

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 Cu1 O1 175.46(9) 2_655 . ?
O2 Cu1 O1 58.56(7) 2_655 2_655 ?
O2 Cu1 O1 121.45(7) . 2_655 ?
O2 Cu1 O1 121.45(7) 2_655 . ?
O2 Cu1 O1 58.56(7) . . ?
O2 Cu1 O2 179.94(10) . 2_655 ?
N1 Cu1 O1 92.27(4) . 2_655 ?
N1 Cu1 O1 92.27(4) . . ?
N1 Cu1 O2 89.97(5) . 2_655 ?
N1 Cu1 O2 89.97(5) . . ?
N2 Cu1 O1 87.73(4) 1_565 2_655 ?
N2 Cu1 O1 87.73(4) 1_565 . ?
N2 Cu1 O2 90.03(5) 1_565 . ?
N2 Cu1 O2 90.03(5) 1_565 2_655 ?
N2 Cu1 N1 180.0 1_565 . ?
C1 Cu1 O1 29.13(7) 2_655 2_655 ?
C1 Cu1 O1 150.68(7) . 2_655 ?
C1 Cu1 O1 150.68(7) 2_655 . ?
C1 Cu1 O1 29.13(7) . . ?
C1 Cu1 O2 29.43(8) . . ?
C1 Cu1 O2 150.58(8) . 2_655 ?
C1 Cu1 O2 29.43(8) 2_655 2_655 ?
C1 Cu1 O2 150.58(8) 2_655 . ?
C1 Cu1 N1 91.14(6) . . ?
C1 Cu1 N1 91.14(6) 2_655 . ?
C1 Cu1 N2 88.86(6) . 1_565 ?
C1 Cu1 N2 88.86(6) 2_655 1_565 ?
C1 Cu1 C1 177.73(11) . 2_655 ?
C1 O1 Cu1 80.90(15) . . ?
C1 O2 Cu1 99.41(16) . 2_655 ?
C5 O3 H3 109.5 . . ?
C8 O5 H5 109.5 . . ?
C10 N1 Cu1 120.95(16) . . ?
C10 N1 Cu1 120.95(16) 2_655 . ?
C10 N1 C10 118.1(3) . 2_655 ?
C15 N2 Cu1 120.45(16) . 1_545 ?
C15 N2 Cu1 120.45(16) 2_655 1_545 ?
C15 N2 C15 119.1(3) 2_655 . ?
O1 C1 Cu1 69.97(15) . 2_655 ?
O2 C1 Cu1 51.16(13) . 2_655 ?
O2 C1 O1 121.1(2) . . ?
C2 C1 Cu1 169.61(19) . 2_655 ?
C2 C1 O1 120.4(2) . . ?
C2 C1 O2 118.5(2) . . ?
C3 C2 C1 119.9(2) . . ?
C9 C2 C1 121.2(2) . . ?
C9 C2 C3 118.9(3) . . ?
H3a C3 C2 119.53(16) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3a 119.53(16) . . ?
C5 C4 C3 119.9(2) . . ?
C6 C4 C3 119.9(3) . . ?
C6 C4 C5 120.2(3) . . ?
O4 C5 O3 124.4(3) . . ?
C4 C5 O3 111.2(2) . . ?
C4 C5 O4 124.4(3) . . ?
H6 C6 C4 120.20(16) . . ?
C7 C6 C4 119.6(3) . . ?
C7 C6 H6 120.20(16) . . ?
C8 C7 C6 120.8(3) . . ?
C9 C7 C6 120.2(3) . . ?
C9 C7 C8 119.0(2) . . ?
O6 C8 O5 124.4(3) . . ?
C7 C8 O5 114.6(2) . . ?
C7 C8 O6 121.1(3) . . ?
C7 C9 C2 120.4(3) . . ?
H9 C9 C2 119.82(16) . . ?
H9 C9 C7 119.82(16) . . ?
H10 C10 N1 118.60(16) . 2_655 ?
C11 C10 N1 122.8(3) . 2_655 ?
C11 C10 H10 118.60(17) . . ?
H11 C11 C10 120.26(17) . . ?
C12 C11 C10 119.5(3) 2_655 . ?
C12 C11 H11 120.26(17) 2_655 . ?
C11 C12 C11 117.3(3) . 2_655 ?
C13 C12 C11 121.33(17) . . ?
C13 C12 C11 121.33(17) . 2_655 ?
C14 C13 C12 121.62(17) 2_655 . ?
C14 C13 C12 121.62(17) . . ?
C14 C13 C14 116.8(3) . 2_655 ?
H14 C14 C13 120.01(17) . 2_655 ?
C15 C14 C13 120.0(3) . 2_655 ?
C15 C14 H14 120.01(16) . . ?
C14 C15 N2 122.1(3) . . ?
H15 C15 N2 118.96(16) . . ?
H15 C15 C14 118.96(16) . . ?

_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_NH68
_database_code_depnum_ccdc_archive 'CCDC 1945413'
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C48 H34 N6 Ni2 O13, H2 O'
_chemical_formula_sum            'C48 H36 N6 Ni2 O14'
_chemical_formula_weight         1038.24
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   22.4402(10)
_cell_length_b                   20.0572(10)
_cell_length_c                   19.5627(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.092(2)
_cell_angle_gamma                90
_cell_volume                     8694.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.24
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1724 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.5862
_exptl_crystal_description       block
_exptl_crystal_F_000             4279.8449
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68793
_diffrn_reflns_theta_full        25.0425
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5534
_reflns_number_total             7684
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.2827
_refine_diff_density_min         -0.9315
_refine_diff_density_rms         0.1404
_refine_ls_d_res_high            0.8395
_refine_ls_d_res_low             8.5232
_refine_ls_goodness_of_fit_ref   1.1805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.1805
_refine_ls_shift/su_max          0.0366
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+21.8713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1729
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O14(H14a,H14b)
2.b Rotating group:
 O13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9a), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C35(H35), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O9(H9)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ni1 Ni 0.35855(2) 0.38979(3) 0.59149(3) 0.01696(17) Uani 1.000000 .
Ni2 Ni 0.36051(2) 0.88573(3) 0.60479(3) 0.01698(17) Uani 1.000000 .
O1 O 0.37651(12) 0.44415(14) 0.68927(14) 0.0199(6) Uani 1.000000 .
O2 O 0.36062(12) 0.49355(14) 0.58737(14) 0.0189(6) Uani 1.000000 .
O3 O 0.48322(15) 0.58993(18) 0.88703(16) 0.0340(8) Uani 1.000000 .
O4 O 0.46864(18) 0.69986(17) 0.87509(17) 0.0433(10) Uani 1.000000 .
H4 H 0.485(2) 0.7008(3) 0.9167(9) 0.0650(14) Uiso 1.000000 GR
O5 O 0.33495(17) 0.73265(17) 0.57194(16) 0.0391(9) Uani 1.000000 .
O6 O 0.37172(12) 0.79936(14) 0.65916(15) 0.0211(7) Uani 1.000000 .
O7 O 0.39393(16) 0.23773(16) 0.54818(16) 0.0354(8) Uani 1.000000 .
O8 O 0.36113(13) 0.29741(15) 0.63151(15) 0.0242(7) Uani 1.000000 .
O9 O 0.44065(18) 0.21653(18) 0.86467(17) 0.0455(10) Uani 1.000000 .
H9 H 0.452(3) 0.2201(3) 0.9075(5) 0.0683(15) Uiso 1.000000 GR
O10 O 0.45624(17) 0.10805(18) 0.88652(17) 0.0423(9) Uani 1.000000 .
O11 O 0.37525(12) -0.04932(14) 0.69184(14) 0.0207(6) Uani 1.000000 .
O12 O 0.35957(12) -0.01036(15) 0.58531(14) 0.0228(7) Uani 1.000000 .
O13 O 0.35479(13) 0.84152(17) 0.50822(14) 0.0261(7) Uani 1.000000 .
H13a H 0.3308(13) 0.8637(10) 0.4787(4) 0.0392(11) Uiso 1.000000 GR
H13b H 0.3381(15) 0.8035(8) 0.5092(6) 0.0392(11) Uiso 1.000000 GR
N1 N 0.33306(16) 0.37692(18) 0.48427(18) 0.0205(8) Uani 1.000000 .
N2 N 0.20506(17) 0.3598(2) 0.12849(19) 0.0283(9) Uani 1.000000 .
N3 N 0.45170(15) 0.38978(16) 0.59493(17) 0.0156(7) Uani 1.000000 .
N4 N 0.76808(16) 0.38391(17) 0.60590(17) 0.0185(8) Uani 1.000000 .
N5 N 0.45265(15) 0.89005(17) 0.60369(17) 0.0185(8) Uani 1.000000 .
N6 N 0.76678(15) 0.89497(17) 0.59874(17) 0.0172(8) Uani 1.000000 .
C1 C 0.37379(17) 0.4964(2) 0.6529(2) 0.0180(9) Uani 1.000000 .
C2 C 0.38684(17) 0.5628(2) 0.6861(2) 0.0173(9) Uani 1.000000 .
C3 C 0.36841(19) 0.6196(2) 0.6481(2) 0.0208(9) Uani 1.000000 .
H3 H 0.34719(19) 0.6152(2) 0.6023(2) 0.0249(11) Uiso 1.000000 R
C4 C 0.38050(19) 0.6826(2) 0.6760(2) 0.0224(10) Uani 1.000000 .
C5 C 0.3616(2) 0.7432(2) 0.6326(2) 0.0260(10) Uani 1.000000 .
C6 C 0.41155(18) 0.6886(2) 0.7432(2) 0.0205(9) Uani 1.000000 .
H6 H 0.42007(18) 0.7315(2) 0.7630(2) 0.0247(11) Uiso 1.000000 R
C7 C 0.42999(19) 0.6319(2) 0.7810(2) 0.0206(9) Uani 1.000000 .
C8 C 0.4636(2) 0.6371(2) 0.8534(2) 0.0241(10) Uani 1.000000 .
C9 C 0.41760(18) 0.5690(2) 0.7532(2) 0.0187(9) Uani 1.000000 .
H9a H 0.43006(18) 0.5304(2) 0.7798(2) 0.0224(11) Uiso 1.000000 R
C10 C 0.30233(19) 0.3231(2) 0.4584(2) 0.0244(10) Uani 1.000000 .
H10 H 0.29862(19) 0.2868(2) 0.4887(2) 0.0293(12) Uiso 1.000000 R
C11 C 0.27556(19) 0.3173(2) 0.3896(2) 0.0243(10) Uani 1.000000 .
H11 H 0.25328(19) 0.2784(2) 0.3739(2) 0.0292(12) Uiso 1.000000 R
C12 C 0.28181(19) 0.3689(2) 0.3443(2) 0.0209(9) Uani 1.000000 .
C13 C 0.31406(19) 0.4249(2) 0.3707(2) 0.0226(10) Uani 1.000000 .
H13 H 0.31965(19) 0.4613(2) 0.3413(2) 0.0271(12) Uiso 1.000000 R
C14 C 0.33800(19) 0.4270(2) 0.4406(2) 0.0222(10) Uani 1.000000 .
H14 H 0.35895(19) 0.4661(2) 0.4582(2) 0.0267(11) Uiso 1.000000 R
C15 C 0.25511(19) 0.3654(2) 0.2694(2) 0.0232(10) Uani 1.000000 .
C16 C 0.23747(19) 0.4230(2) 0.2316(2) 0.0258(10) Uani 1.000000 .
H16 H 0.24225(19) 0.4655(2) 0.2531(2) 0.0309(12) Uiso 1.000000 R
C17 C 0.2129(2) 0.4173(3) 0.1623(2) 0.0311(11) Uani 1.000000 .
H17 H 0.2009(2) 0.4570(3) 0.1375(2) 0.0373(13) Uiso 1.000000 R
C18 C 0.2216(2) 0.3043(2) 0.1648(2) 0.0292(11) Uani 1.000000 .
H18 H 0.2163(2) 0.2626(2) 0.1417(2) 0.0350(13) Uiso 1.000000 R
C19 C 0.24609(18) 0.3048(2) 0.2350(2) 0.0249(10) Uani 1.000000 .
H19 H 0.25649(18) 0.2642(2) 0.2589(2) 0.0299(12) Uiso 1.000000 R
C20 C 0.4878(2) 0.3725(2) 0.6536(2) 0.0250(10) Uani 1.000000 .
H20 H 0.4696(2) 0.3592(2) 0.6921(2) 0.0300(12) Uiso 1.000000 R
C21 C 0.5499(2) 0.3731(2) 0.6610(2) 0.0242(10) Uani 1.000000 .
H21 H 0.5735(2) 0.3615(2) 0.7041(2) 0.0290(12) Uiso 1.000000 R
C22 C 0.57738(19) 0.3906(2) 0.6054(2) 0.0181(9) Uani 1.000000 .
C23 C 0.54049(19) 0.4107(3) 0.5450(2) 0.0274(11) Uani 1.000000 .
H23 H 0.55762(19) 0.4248(3) 0.5061(2) 0.0329(13) Uiso 1.000000 R
C24 C 0.4787(2) 0.4097(2) 0.5424(2) 0.0265(10) Uani 1.000000 .
H24 H 0.4541(2) 0.4240(2) 0.5010(2) 0.0318(12) Uiso 1.000000 R
C25 C 0.64332(19) 0.3869(2) 0.6073(2) 0.0179(9) Uani 1.000000 .
C26 C 0.6848(2) 0.3997(2) 0.6678(2) 0.0238(10) Uani 1.000000 .
H26 H 0.6712(2) 0.4095(2) 0.7103(2) 0.0286(12) Uiso 1.000000 R
C27 C 0.7455(2) 0.3976(2) 0.6640(2) 0.0225(10) Uani 1.000000 .
H27 H 0.7731(2) 0.4065(2) 0.7050(2) 0.0269(12) Uiso 1.000000 R
C28 C 0.7281(2) 0.3678(2) 0.5495(2) 0.0281(11) Uani 1.000000 .
H28 H 0.7428(2) 0.3552(2) 0.5084(2) 0.0337(13) Uiso 1.000000 R
C29 C 0.6667(2) 0.3689(2) 0.5490(2) 0.0299(11) Uani 1.000000 .
H29 H 0.6401(2) 0.3572(2) 0.5079(2) 0.0358(13) Uiso 1.000000 R
C30 C 0.3813(2) 0.2447(2) 0.6079(2) 0.0249(10) Uani 1.000000 .
C31 C 0.39034(19) 0.1865(2) 0.6563(2) 0.0227(10) Uani 1.000000 .
C32 C 0.40835(19) 0.1967(2) 0.7273(2) 0.0258(10) Uani 1.000000 .
H32 H 0.41329(19) 0.2407(2) 0.7453(2) 0.0310(12) Uiso 1.000000 R
C33 C 0.4190(2) 0.1425(2) 0.7712(2) 0.0257(10) Uani 1.000000 .
C34 C 0.4405(2) 0.1528(3) 0.8469(2) 0.0312(11) Uani 1.000000 .
C35 C 0.40878(18) 0.0780(2) 0.7468(2) 0.0230(10) Uani 1.000000 .
H35 H 0.41592(18) 0.0411(2) 0.7775(2) 0.0276(12) Uiso 1.000000 R
C36 C 0.38793(18) 0.0678(2) 0.6766(2) 0.0200(9) Uani 1.000000 .
C37 C 0.37319(18) -0.0009(2) 0.6497(2) 0.0208(9) Uani 1.000000 .
C38 C 0.38074(19) 0.1219(2) 0.6322(2) 0.0224(10) Uani 1.000000 .
H38 H 0.36894(19) 0.1145(2) 0.5839(2) 0.0269(12) Uiso 1.000000 R
C39 C 0.4918(2) 0.8741(3) 0.6598(2) 0.0344(12) Uani 1.000000 .
H39 H 0.4764(2) 0.8597(3) 0.6998(2) 0.0412(15) Uiso 1.000000 R
C40 C 0.5534(2) 0.8772(3) 0.6630(2) 0.0325(12) Uani 1.000000 .
H40 H 0.5793(2) 0.8658(3) 0.7046(2) 0.0390(14) Uiso 1.000000 R
C41 C 0.57713(19) 0.8971(2) 0.6053(2) 0.0203(9) Uani 1.000000 .
C42 C 0.5365(2) 0.9148(2) 0.5467(2) 0.0278(11) Uani 1.000000 .
H42 H 0.5507(2) 0.9290(2) 0.5058(2) 0.0334(13) Uiso 1.000000 R
C43 C 0.4755(2) 0.9115(2) 0.5485(2) 0.0258(10) Uani 1.000000 .
H43 H 0.4484(2) 0.9250(2) 0.5087(2) 0.0310(12) Uiso 1.000000 R
C44 C 0.64263(19) 0.8981(2) 0.6047(2) 0.0208(9) Uani 1.000000 .
C45 C 0.6833(2) 0.8624(2) 0.6527(2) 0.0260(10) Uani 1.000000 .
H45 H 0.6690(2) 0.8380(2) 0.6885(2) 0.0312(13) Uiso 1.000000 R
C46 C 0.7434(2) 0.8625(2) 0.6482(2) 0.0248(10) Uani 1.000000 .
H46 H 0.7700(2) 0.8382(2) 0.6819(2) 0.0298(12) Uiso 1.000000 R
C47 C 0.7283(2) 0.9323(2) 0.5543(2) 0.0251(10) Uani 1.000000 .
H47 H 0.7442(2) 0.9579(2) 0.5204(2) 0.0301(12) Uiso 1.000000 R
C48 C 0.66750(19) 0.9351(2) 0.5556(2) 0.0242(10) Uani 1.000000 .
H48 H 0.64227(19) 0.9620(2) 0.5231(2) 0.0291(12) Uiso 1.000000 R
O14 O 0.50199(16) 0.24514(17) 0.50471(18) 0.0422(9) Uani 1.000000 .
H14a H 0.508(2) 0.2059(12) 0.488(3) 0.0633(14) Uiso 1.000000 G
H14b H 0.4662(12) 0.242(2) 0.516(3) 0.0633(14) Uiso 1.000000 G


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 O1 2.183(3) . ?
Ni1 O2 2.084(3) . ?
Ni1 O8 2.009(3) . ?
Ni1 N1 2.101(3) . ?
Ni1 N3 2.081(3) . ?
Ni1 N6 2.089(3) 5_445 ?
Ni1 C1 2.450(4) . ?
Ni2 O6 2.028(3) . ?
Ni2 O11 2.128(3) 1_565 ?
Ni2 O12 2.118(3) 1_565 ?
Ni2 O13 2.073(3) . ?
Ni2 N4 2.078(3) 5_455 ?
Ni2 N5 2.073(3) . ?
Ni2 C37 2.439(4) 1_565 ?
O1 C1 1.263(5) . ?
O2 C1 1.270(5) . ?
O3 C8 1.196(5) . ?
O4 H4 0.8400 . ?
O4 C8 1.328(5) . ?
O5 C5 1.259(5) . ?
O6 C5 1.246(5) . ?
O7 C30 1.252(5) . ?
O8 C30 1.266(5) . ?
O9 H9 0.8400 . ?
O9 C34 1.325(6) . ?
O10 C34 1.202(6) . ?
O11 C37 1.270(5) . ?
O12 C37 1.263(5) . ?
O13 H13a 0.8500 . ?
O13 H13b 0.8501 . ?
N1 C10 1.337(5) . ?
N1 C14 1.336(5) . ?
N2 C17 1.328(6) . ?
N2 C18 1.341(6) . ?
N3 C20 1.342(5) . ?
N3 C24 1.334(5) . ?
N4 C27 1.345(6) . ?
N4 C28 1.348(5) . ?
N5 C39 1.333(6) . ?
N5 C43 1.337(5) . ?
N6 C46 1.341(5) . ?
N6 C47 1.351(5) . ?
C1 C2 1.490(6) . ?
C2 C3 1.388(6) . ?
C2 C9 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(6) . ?
C4 C5 1.505(6) . ?
C4 C6 1.391(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 C8 1.500(6) . ?
C7 C9 1.384(6) . ?
C9 H9a 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C12 C13 1.391(6) . ?
C12 C15 1.494(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(7) . ?
C15 C19 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 C23 1.391(6) . ?
C22 C25 1.476(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(6) . ?
C25 C29 1.377(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.497(6) . ?
C31 C32 1.398(6) . ?
C31 C38 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C33 C34 1.497(6) . ?
C33 C35 1.385(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(6) . ?
C36 C37 1.493(6) . ?
C36 C38 1.383(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(6) . ?
C41 C42 1.394(6) . ?
C41 C44 1.472(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(6) . ?
C44 C48 1.398(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.370(6) . ?
C48 H48 0.9500 . ?
O14 H14a 0.8700 . ?
O14 H14b 0.8700 . ?

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 Ni1 O1 62.15(10) . . ?
O8 Ni1 O1 97.43(11) . . ?
O8 Ni1 O2 159.56(11) . . ?
N1 Ni1 O1 156.85(12) . . ?
N1 Ni1 O2 95.06(12) . . ?
N1 Ni1 O8 105.20(13) . . ?
N3 Ni1 O1 85.78(11) . . ?
N3 Ni1 O2 88.45(12) . . ?
N3 Ni1 O8 91.17(12) . . ?
N3 Ni1 N1 98.39(13) . . ?
N6 Ni1 O1 87.89(12) 5_445 . ?
N6 Ni1 O2 88.92(12) 5_445 . ?
N6 Ni1 O8 89.28(13) 5_445 . ?
N6 Ni1 N1 87.59(13) 5_445 . ?
N6 Ni1 N3 173.65(12) 5_445 . ?
C1 Ni1 O1 30.97(12) . . ?
C1 Ni1 O2 31.22(12) . . ?
C1 Ni1 O8 128.40(13) . . ?
C1 Ni1 N1 126.25(14) . . ?
C1 Ni1 N3 85.56(13) . . ?
C1 Ni1 N6 89.20(13) . 5_445 ?
O11 Ni2 O6 96.46(11) 1_565 . ?
O12 Ni2 O6 158.74(11) 1_565 . ?
O12 Ni2 O11 62.45(11) 1_565 1_565 ?
O13 Ni2 O6 95.58(12) . . ?
O13 Ni2 O11 166.12(12) . 1_565 ?
O13 Ni2 O12 105.04(12) . 1_565 ?
N4 Ni2 O6 91.19(12) 5_455 . ?
N4 Ni2 O11 91.82(12) 5_455 1_565 ?
N4 Ni2 O12 92.16(12) 5_455 1_565 ?
N4 Ni2 O13 94.81(12) 5_455 . ?
N5 Ni2 O6 89.99(12) . . ?
N5 Ni2 O11 87.34(12) . 1_565 ?
N5 Ni2 O12 86.48(12) . 1_565 ?
N5 Ni2 O13 85.78(12) . . ?
N5 Ni2 N4 178.62(14) . 5_455 ?
C37 Ni2 O6 127.60(13) 1_565 . ?
C37 Ni2 O11 31.37(12) 1_565 1_565 ?
C37 Ni2 O12 31.18(12) 1_565 1_565 ?
C37 Ni2 O13 135.59(14) 1_565 . ?
C37 Ni2 N4 94.16(13) 1_565 5_455 ?
C37 Ni2 N5 84.55(13) 1_565 . ?
C1 O1 Ni1 86.3(2) . . ?
C1 O2 Ni1 90.5(2) . . ?
C8 O4 H4 109.5 . . ?
C5 O6 Ni2 123.6(3) . . ?
C30 O8 Ni1 128.2(3) . . ?
C34 O9 H9 109.5 . . ?
C37 O11 Ni2 87.9(2) . 1_545 ?
C37 O12 Ni2 88.6(3) . 1_545 ?
H13a O13 Ni2 109.7 . . ?
H13b O13 Ni2 109.1 . . ?
H13b O13 H13a 104.5 . . ?
C10 N1 Ni1 121.3(3) . . ?
C14 N1 Ni1 120.6(3) . . ?
C14 N1 C10 117.1(4) . . ?
C18 N2 C17 116.9(4) . . ?
C20 N3 Ni1 119.7(3) . . ?
C24 N3 Ni1 123.5(3) . . ?
C24 N3 C20 116.7(4) . . ?
C27 N4 Ni2 121.0(3) . 5_545 ?
C28 N4 Ni2 122.2(3) . 5_545 ?
C28 N4 C27 116.8(4) . . ?
C39 N5 Ni2 120.7(3) . . ?
C43 N5 Ni2 122.2(3) . . ?
C43 N5 C39 117.0(4) . . ?
C46 N6 Ni1 121.8(3) . 5 ?
C47 N6 Ni1 121.3(3) . 5 ?
C47 N6 C46 116.8(4) . . ?
O1 C1 Ni1 62.8(2) . . ?
O2 C1 Ni1 58.3(2) . . ?
O2 C1 O1 120.9(4) . . ?
C2 C1 Ni1 175.1(3) . . ?
C2 C1 O1 120.4(3) . . ?
C2 C1 O2 118.7(4) . . ?
C3 C2 C1 118.6(4) . . ?
C9 C2 C1 121.8(4) . . ?
C9 C2 C3 119.6(4) . . ?
H3 C3 C2 119.5(2) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5(2) . . ?
C5 C4 C3 119.6(4) . . ?
C6 C4 C3 119.2(4) . . ?
C6 C4 C5 121.2(4) . . ?
O6 C5 O5 125.0(4) . . ?
C4 C5 O5 116.5(4) . . ?
C4 C5 O6 118.5(4) . . ?
H6 C6 C4 120.1(3) . . ?
C7 C6 C4 119.7(4) . . ?
C7 C6 H6 120.1(2) . . ?
C8 C7 C6 120.7(4) . . ?
C9 C7 C6 121.0(4) . . ?
C9 C7 C8 118.3(4) . . ?
O4 C8 O3 124.7(4) . . ?
C7 C8 O3 123.4(4) . . ?
C7 C8 O4 111.9(4) . . ?
C7 C9 C2 119.5(4) . . ?
H9a C9 C2 120.3(2) . . ?
H9a C9 C7 120.3(2) . . ?
H10 C10 N1 118.2(2) . . ?
C11 C10 N1 123.5(4) . . ?
C11 C10 H10 118.2(3) . . ?
H11 C11 C10 120.5(3) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5(2) . . ?
C13 C12 C11 117.7(4) . . ?
C15 C12 C11 121.8(4) . . ?
C15 C12 C13 120.6(4) . . ?
H13 C13 C12 120.3(2) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3(3) . . ?
C13 C14 N1 123.3(4) . . ?
H14 C14 N1 118.4(2) . . ?
H14 C14 C13 118.4(3) . . ?
C16 C15 C12 121.1(4) . . ?
C19 C15 C12 121.5(4) . . ?
C19 C15 C16 117.4(4) . . ?
H16 C16 C15 120.4(3) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4(3) . . ?
C16 C17 N2 124.1(4) . . ?
H17 C17 N2 118.0(3) . . ?
H17 C17 C16 118.0(3) . . ?
H18 C18 N2 118.4(3) . . ?
C19 C18 N2 123.3(4) . . ?
C19 C18 H18 118.4(3) . . ?
C18 C19 C15 119.2(4) . . ?
H19 C19 C15 120.4(3) . . ?
H19 C19 C18 120.4(3) . . ?
H20 C20 N3 118.3(2) . . ?
C21 C20 N3 123.5(4) . . ?
C21 C20 H20 118.3(3) . . ?
H21 C21 C20 120.3(3) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3(2) . . ?
C23 C22 C21 117.6(4) . . ?
C25 C22 C21 122.6(4) . . ?
C25 C22 C23 119.7(4) . . ?
H23 C23 C22 120.4(3) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4(3) . . ?
C23 C24 N3 123.5(4) . . ?
H24 C24 N3 118.2(2) . . ?
H24 C24 C23 118.2(3) . . ?
C26 C25 C22 122.6(4) . . ?
C29 C25 C22 120.2(4) . . ?
C29 C25 C26 117.2(4) . . ?
H26 C26 C25 120.7(3) . . ?
C27 C26 C25 118.5(4) . . ?
C27 C26 H26 120.7(2) . . ?
C26 C27 N4 124.1(4) . . ?
H27 C27 N4 118.0(2) . . ?
H27 C27 C26 118.0(2) . . ?
H28 C28 N4 118.7(2) . . ?
C29 C28 N4 122.6(4) . . ?
C29 C28 H28 118.7(3) . . ?
C28 C29 C25 120.6(4) . . ?
H29 C29 C25 119.7(3) . . ?
H29 C29 C28 119.7(3) . . ?
O8 C30 O7 125.5(4) . . ?
C31 C30 O7 118.4(4) . . ?
C31 C30 O8 116.1(4) . . ?
C32 C31 C30 120.3(4) . . ?
C38 C31 C30 121.0(4) . . ?
C38 C31 C32 118.7(4) . . ?
H32 C32 C31 120.1(3) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1(3) . . ?
C34 C33 C32 120.2(4) . . ?
C35 C33 C32 121.1(4) . . ?
C35 C33 C34 118.7(4) . . ?
O10 C34 O9 124.2(4) . . ?
C33 C34 O9 112.4(4) . . ?
C33 C34 O10 123.4(5) . . ?
H35 C35 C33 120.4(3) . . ?
C36 C35 C33 119.2(4) . . ?
C36 C35 H35 120.4(3) . . ?
C37 C36 C35 120.2(4) . . ?
C38 C36 C35 119.5(4) . . ?
C38 C36 C37 120.3(4) . . ?
O11 C37 Ni2 60.7(2) . 1_545 ?
O12 C37 Ni2 60.3(2) . 1_545 ?
O12 C37 O11 120.7(4) . . ?
C36 C37 Ni2 173.9(3) . 1_545 ?
C36 C37 O11 119.6(4) . . ?
C36 C37 O12 119.7(4) . . ?
C36 C38 C31 121.5(4) . . ?
H38 C38 C31 119.2(3) . . ?
H38 C38 C36 119.2(2) . . ?
H39 C39 N5 118.2(3) . . ?
C40 C39 N5 123.7(4) . . ?
C40 C39 H39 118.2(3) . . ?
H40 C40 C39 120.3(3) . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3(3) . . ?
C42 C41 C40 117.3(4) . . ?
C44 C41 C40 121.7(4) . . ?
C44 C41 C42 120.9(4) . . ?
H42 C42 C41 120.3(3) . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42 120.3(3) . . ?
C42 C43 N5 123.2(4) . . ?
H43 C43 N5 118.4(2) . . ?
H43 C43 C42 118.4(3) . . ?
C45 C44 C41 122.3(4) . . ?
C48 C44 C41 121.4(4) . . ?
C48 C44 C45 116.4(4) . . ?
H45 C45 C44 119.9(3) . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9(3) . . ?
C45 C46 N6 123.3(4) . . ?
H46 C46 N6 118.3(2) . . ?
H46 C46 C45 118.3(3) . . ?
H47 C47 N6 118.4(2) . . ?
C48 C47 N6 123.2(4) . . ?
C48 C47 H47 118.4(3) . . ?
C47 C48 C44 119.9(4) . . ?
H48 C48 C44 120.0(3) . . ?
H48 C48 C47 120.0(3) . . ?
H14b O14 H14a 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
