# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1914101'
loop_
_audit_author_name
_audit_author_address
'Beata Nowicka'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H40 Mo0.50 N8 Ni O8'
_chemical_formula_weight         555.22

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'
Mo Mo -1.6832 0.6857 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   18.9128(6)
_cell_length_b                   18.9128(6)
_cell_length_c                   15.2392(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5451.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    5748
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.979
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13832
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2808
_reflns_number_gt                2534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+3.4072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2808
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.000000 0.500000 0.250000 0.01036(18) Uani 1 4 d S T P . .
Ni1 Ni -0.06483(4) 0.250000 0.125000 0.0141(2) Uani 1 2 d S T P . .
C1 C -0.0444(2) 0.4028(3) 0.2067(3) 0.0151(10) Uani 1 1 d . . . . .
C2 C 0.0294(2) 0.5629(2) 0.3637(3) 0.0158(9) Uani 1 1 d . . . . .
C10 C -0.2091(3) 0.2479(4) 0.0757(5) 0.0349(15) Uani 1 1 d . . . . .
H10A H -0.210437 0.197851 0.056886 0.042 Uiso 1 1 calc R U . . .
H10B H -0.251638 0.271894 0.052127 0.042 Uiso 1 1 calc R U . . .
C11 C -0.1309(4) 0.2692(3) -0.0526(4) 0.0377(16) Uani 1 1 d . . . . .
H11A H -0.171142 0.287233 -0.087580 0.045 Uiso 1 1 calc R U . . .
H11B H -0.127482 0.217593 -0.062594 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0629(4) 0.3045(3) -0.0841(4) 0.0414(17) Uani 1 1 d . . . . .
H12A H -0.062805 0.304147 -0.149076 0.050 Uiso 1 1 calc R U . . .
H12B H -0.063727 0.354565 -0.065158 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0062(4) 0.2716(3) -0.0525(4) 0.0350(15) Uani 1 1 d . . . . .
H13A H 0.005439 0.220168 -0.064779 0.042 Uiso 1 1 calc R U . . .
H13B H 0.046114 0.292533 -0.085369 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0819(3) 0.2487(3) 0.0758(5) 0.0345(14) Uani 1 1 d . . . . .
H14A H 0.124109 0.273534 0.052836 0.041 Uiso 1 1 calc R U . . .
H14B H 0.083759 0.198955 0.055828 0.041 Uiso 1 1 calc R U . . .
N1 N -0.0643(2) 0.3488(2) 0.1816(3) 0.0188(9) Uani 1 1 d . . . . .
N2 N 0.0466(3) 0.5976(2) 0.4224(3) 0.0251(10) Uani 1 1 d . . . . .
N10 N -0.1446(3) 0.2824(2) 0.0410(3) 0.0249(10) Uani 1 1 d . . . . .
H10 H -0.150516 0.334571 0.048685 0.030 Uiso 1 1 calc R U . . .
N11 N 0.0173(2) 0.2828(2) 0.0423(3) 0.0244(11) Uani 1 1 d . . . . .
H11 H 0.023106 0.334878 0.051293 0.029 Uiso 1 1 calc R U . . .
O1 O 0.1278(2) 0.6895(3) 0.5318(3) 0.0429(12) Uani 1 1 d . . . . .
O2 O 0.0972(3) 0.6605(3) 0.7012(3) 0.0478(13) Uani 1 1 d . . . . .
O3 O -0.0639(2) 0.8159(2) 0.7319(3) 0.0299(9) Uani 1 1 d . . . . .
O4 O -0.0532(3) 0.6700(2) 0.7036(3) 0.0367(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.127(5) . ?
Mo1 C1 2.127(5) 2_565 ?
Mo1 C1 2.127(5) 12 ?
Mo1 C1 2.127(5) 11_455 ?
Mo1 C2 2.174(5) . ?
Mo1 C2 2.174(5) 12 ?
Mo1 C2 2.174(5) 11_455 ?
Mo1 C2 2.174(5) 2_565 ?
Ni1 N1 2.058(4) 14_454 ?
Ni1 N1 2.058(4) . ?
Ni1 N10 2.071(5) 14_454 ?
Ni1 N10 2.072(5) . ?
Ni1 N11 2.094(4) . ?
Ni1 N11 2.094(4) 14_454 ?
C1 N1 1.153(7) . ?
C2 N2 1.156(7) . ?
C10 N10 1.481(8) . ?
C10 C10 1.505(14) 14_454 ?
C11 N10 1.471(8) . ?
C11 C12 1.527(10) . ?
C12 C13 1.525(10) . ?
C13 N11 1.475(7) . ?
C14 N11 1.474(7) . ?
C14 C14 1.499(14) 14_454 ?

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
C1 Mo1 C1 143.8(3) . 2_565 ?
C1 Mo1 C1 95.54(8) . 12 ?
C1 Mo1 C1 95.54(8) 2_565 12 ?
C1 Mo1 C1 95.53(8) . 11_455 ?
C1 Mo1 C1 95.54(8) 2_565 11_455 ?
C1 Mo1 C1 143.8(3) 12 11_455 ?
C1 Mo1 C2 145.27(18) . . ?
C1 Mo1 C2 70.92(18) 2_565 . ?
C1 Mo1 C2 75.38(18) 12 . ?
C1 Mo1 C2 75.96(18) 11_455 . ?
C1 Mo1 C2 75.96(18) . 12 ?
C1 Mo1 C2 75.39(18) 2_565 12 ?
C1 Mo1 C2 145.27(18) 12 12 ?
C1 Mo1 C2 70.92(18) 11_455 12 ?
C2 Mo1 C2 129.41(16) . 12 ?
C1 Mo1 C2 75.39(18) . 11_455 ?
C1 Mo1 C2 75.96(18) 2_565 11_455 ?
C1 Mo1 C2 70.92(18) 12 11_455 ?
C1 Mo1 C2 145.27(18) 11_455 11_455 ?
C2 Mo1 C2 129.41(16) . 11_455 ?
C2 Mo1 C2 74.4(2) 12 11_455 ?
C1 Mo1 C2 70.92(18) . 2_565 ?
C1 Mo1 C2 145.27(18) 2_565 2_565 ?
C1 Mo1 C2 75.96(18) 12 2_565 ?
C1 Mo1 C2 75.39(18) 11_455 2_565 ?
C2 Mo1 C2 74.4(2) . 2_565 ?
C2 Mo1 C2 129.41(16) 12 2_565 ?
C2 Mo1 C2 129.41(16) 11_455 2_565 ?
N1 Ni1 N1 179.4(3) 14_454 . ?
N1 Ni1 N10 89.68(17) 14_454 14_454 ?
N1 Ni1 N10 90.75(17) . 14_454 ?
N1 Ni1 N10 90.75(17) 14_454 . ?
N1 Ni1 N10 89.68(17) . . ?
N10 Ni1 N10 86.5(3) 14_454 . ?
N1 Ni1 N11 90.75(17) 14_454 . ?
N1 Ni1 N11 88.81(18) . . ?
N10 Ni1 N11 178.8(2) 14_454 . ?
N10 Ni1 N11 94.63(19) . . ?
N1 Ni1 N11 88.81(18) 14_454 14_454 ?
N1 Ni1 N11 90.75(17) . 14_454 ?
N10 Ni1 N11 94.63(19) 14_454 14_454 ?
N10 Ni1 N11 178.8(2) . 14_454 ?
N11 Ni1 N11 84.3(3) . 14_454 ?
N1 C1 Mo1 175.7(4) . . ?
N2 C2 Mo1 177.8(4) . . ?
N10 C10 C10 109.5(4) . 14_454 ?
N10 C11 C12 112.3(5) . . ?
C13 C12 C11 116.3(5) . . ?
N11 C13 C12 111.9(5) . . ?
N11 C14 C14 109.4(4) . 14_454 ?
C1 N1 Ni1 160.8(4) . . ?
C11 N10 C10 114.6(5) . . ?
C11 N10 Ni1 114.9(4) . . ?
C10 N10 Ni1 104.5(4) . . ?
C14 N11 C13 113.2(5) . . ?
C14 N11 Ni1 106.1(4) . . ?
C13 N11 Ni1 116.2(4) . . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1914102'
loop_
_audit_author_name
_audit_author_address
'Beata Nowicka'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H120 Li2 Mo2 N28 Ni3 O24'
_chemical_formula_weight         1831.58

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.2434(11)
_cell_length_b                   15.4516(7)
_cell_length_c                   10.1165(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.018(2)
_cell_angle_gamma                90
_cell_volume                     4086.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8671
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.80

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16848
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3898
_reflns_number_gt                3443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+111.6105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     253
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.66842(3) 0.500000 0.27104(7) 0.0112(2) Uani 1 2 d S T P . .
Ni1 Ni 0.500000 0.500000 0.500000 0.0109(3) Uani 1 4 d S T P . .
Ni2 Ni 0.750000 0.750000 0.000000 0.0204(3) Uani 1 2 d S . P . .
Li1 Li 0.8946(7) 0.6167(13) 0.5025(19) 0.011(4) Uani 0.5 1 d . U P . .
C1 C 0.6120(3) 0.500000 0.4124(8) 0.0140(18) Uani 1 2 d S T P . .
C2 C 0.7091(3) 0.5825(4) 0.1445(7) 0.0249(16) Uani 1 1 d . . . . .
C3 C 0.7408(5) 0.500000 0.3855(18) 0.056(4) Uani 1 2 d S T P . .
C4 C 0.6755(3) 0.6226(5) 0.3733(7) 0.0325(19) Uani 1 1 d . . . . .
C5 C 0.6102(3) 0.4180(5) 0.1722(7) 0.0258(16) Uani 1 1 d . . . . .
C10 C 0.4821(3) 0.3243(5) 0.4377(11) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.487862 0.271961 0.384705 0.057 Uiso 1 1 calc R U . . .
H10B H 0.446202 0.323562 0.461000 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4515(3) 0.4170(7) 0.2498(9) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.417546 0.420130 0.285007 0.059 Uiso 1 1 calc R U . . .
H11B H 0.451051 0.367738 0.187188 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4609(5) 0.500000 0.1756(12) 0.048(3) Uani 1 2 d S TU P . .
H12A H 0.438502 0.500001 0.091522 0.057 Uiso 1 2 calc R U P . .
H12B H 0.496734 0.500000 0.152254 0.057 Uiso 1 2 calc R U P . .
C20 C 0.7028(5) 0.8779(8) 0.1732(14) 0.078(4) Uani 1 1 d . . . . .
H20A H 0.709720 0.927590 0.115635 0.093 Uiso 1 1 calc R U . . .
H20B H 0.672737 0.893417 0.220987 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6516(6) 0.8142(10) -0.0246(14) 0.099(5) Uani 1 1 d D U . . .
H21A H 0.660825 0.866660 -0.073420 0.119 Uiso 1 1 calc R U . . .
H21B H 0.617987 0.825365 0.009468 0.119 Uiso 1 1 calc R U . . .
C22 C 0.6453(4) 0.7426(8) -0.1202(12) 0.062(3) Uani 1 1 d D U . . .
H22A H 0.621450 0.759147 -0.197367 0.075 Uiso 1 1 calc R U . . .
H22B H 0.631551 0.690684 -0.078096 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7020(6) 0.6461(9) -0.2324(12) 0.078(4) Uani 1 1 d . U . . .
H23A H 0.677678 0.646612 -0.313004 0.093 Uiso 1 1 calc R U . . .
H23B H 0.692485 0.597459 -0.175881 0.093 Uiso 1 1 calc R U . . .
C24 C 0.7535(6) 0.6316(10) -0.2713(15) 0.093(4) Uani 1 1 d . U . . .
H24A H 0.752118 0.578709 -0.326791 0.111 Uiso 1 1 calc R U . . .
H24B H 0.761388 0.680260 -0.329822 0.111 Uiso 1 1 calc R U . . .
N1 N 0.5788(3) 0.500000 0.4788(7) 0.0166(16) Uani 1 2 d S T P . .
N2 N 0.7293(3) 0.6313(4) 0.0809(7) 0.0358(17) Uani 1 1 d . . . . .
N3 N 0.7793(5) 0.500000 0.449(2) 0.092(5) Uani 1 2 d S TU P . .
N4 N 0.6800(4) 0.6891(6) 0.4247(9) 0.067(3) Uani 1 1 d . U . . .
N5 N 0.5797(3) 0.3704(6) 0.1295(8) 0.052(2) Uani 1 1 d . . . . .
N10 N 0.4910(2) 0.4009(4) 0.3611(7) 0.0317(16) Uani 1 1 d . . . . .
H10 H 0.524452 0.393195 0.322377 0.038 Uiso 1 1 calc R U . . .
N20 N 0.6885(4) 0.8039(7) 0.0872(10) 0.073(3) Uani 1 1 d D U . . .
H20 H 0.675101 0.758171 0.144778 0.088 Uiso 1 1 calc R U . . .
N21 N 0.6970(4) 0.7250(7) -0.1623(9) 0.074(3) Uani 1 1 d D U . . .
H21 H 0.702945 0.771462 -0.228042 0.089 Uiso 1 1 calc R U . . .
O1 O 0.8303(3) 0.6644(4) 0.4193(7) 0.0564(19) Uani 1 1 d . . . . .
O2 O 0.8756(3) 0.500000 0.5795(8) 0.0361(19) Uani 1 2 d S T P . .
O3 O 0.9139(3) 0.6967(7) 0.6372(9) 0.078(3) Uani 1 1 d . . . . .
O4 O 0.9473(4) 0.5885(4) 0.3903(9) 0.084(3) Uani 1 1 d . . . . .
O5 O 1.0737(5) 0.500000 0.1227(13) 0.075(3) Uiso 1 2 d S . P . .
O6 O 1.0024(3) 0.6494(4) 0.1925(6) 0.0496(17) Uani 1 1 d . . . . .
O7 O 0.500000 0.2730(4) 0.000000 0.0246(15) Uani 1 2 d S T P . .
O8 O 1.0330(6) 0.500000 0.0137(16) 0.104(5) Uiso 1 2 d S . P . .


_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
Mo1 C3 2.135(14) . ?
Mo1 C1 2.146(9) . ?
Mo1 C2 2.154(7) . ?
Mo1 C2 2.154(7) 6_565 ?
Mo1 C4 2.159(7) 6_565 ?
Mo1 C4 2.159(7) . ?
Mo1 C5 2.161(7) . ?
Mo1 C5 2.161(7) 6_565 ?
Ni1 N10 2.077(6) 5_666 ?
Ni1 N10 2.077(6) 6_565 ?
Ni1 N10 2.077(6) 2_656 ?
Ni1 N10 2.077(6) . ?
Ni1 N1 2.098(7) . ?
Ni1 N1 2.098(7) 5_666 ?
Ni2 N20 2.079(11) 7_665 ?
Ni2 N20 2.079(10) . ?
Ni2 N21 2.093(10) . ?
Ni2 N21 2.093(10) 7_665 ?
Ni2 N2 2.100(6) . ?
Ni2 N2 2.100(6) 7_665 ?
Li1 O3 1.88(2) . ?
Li1 O4 1.91(2) . ?
Li1 O1 1.96(2) . ?
Li1 O2 2.04(2) . ?
C1 N1 1.146(12) . ?
C2 N2 1.150(9) . ?
C3 N3 1.150(19) . ?
C4 N4 1.153(11) . ?
C5 N5 1.145(10) . ?
C10 N10 1.445(12) . ?
C10 C10 1.51(2) 2_656 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N10 1.482(10) . ?
C11 C12 1.517(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C24 1.456(19) 7_665 ?
C20 N20 1.466(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N20 1.432(9) . ?
C21 C22 1.470(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N21 1.485(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N21 1.421(16) . ?
C23 C24 1.46(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N10 H10 1.0000 . ?
N20 H20 1.0000 . ?
N21 H21 1.0000 . ?
O5 O8 1.466(19) . ?
O8 O8 1.73(3) 5_765 ?

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
C3 Mo1 C1 105.7(5) . . ?
C3 Mo1 C2 81.9(4) . . ?
C1 Mo1 C2 143.33(18) . . ?
C3 Mo1 C2 81.9(4) . 6_565 ?
C1 Mo1 C2 143.33(18) . 6_565 ?
C2 Mo1 C2 72.6(4) . 6_565 ?
C3 Mo1 C4 72.8(3) . 6_565 ?
C1 Mo1 C4 73.5(2) . 6_565 ?
C2 Mo1 C4 141.1(3) . 6_565 ?
C2 Mo1 C4 74.9(3) 6_565 6_565 ?
C3 Mo1 C4 72.8(3) . . ?
C1 Mo1 C4 73.5(2) . . ?
C2 Mo1 C4 74.9(3) . . ?
C2 Mo1 C4 141.0(3) 6_565 . ?
C4 Mo1 C4 122.7(4) 6_565 . ?
C3 Mo1 C5 144.1(2) . . ?
C1 Mo1 C5 78.9(3) . . ?
C2 Mo1 C5 116.0(3) . . ?
C2 Mo1 C5 75.2(3) 6_565 . ?
C4 Mo1 C5 74.6(3) 6_565 . ?
C4 Mo1 C5 139.8(3) . . ?
C3 Mo1 C5 144.1(2) . 6_565 ?
C1 Mo1 C5 78.9(3) . 6_565 ?
C2 Mo1 C5 75.2(3) . 6_565 ?
C2 Mo1 C5 116.0(3) 6_565 6_565 ?
C4 Mo1 C5 139.8(3) 6_565 6_565 ?
C4 Mo1 C5 74.6(3) . 6_565 ?
C5 Mo1 C5 71.8(4) . 6_565 ?
N10 Ni1 N10 85.1(4) 5_666 6_565 ?
N10 Ni1 N10 94.9(4) 5_666 2_656 ?
N10 Ni1 N10 180.0(3) 6_565 2_656 ?
N10 Ni1 N10 180.0 5_666 . ?
N10 Ni1 N10 94.9(4) 6_565 . ?
N10 Ni1 N10 85.1(4) 2_656 . ?
N10 Ni1 N1 90.8(2) 5_666 . ?
N10 Ni1 N1 89.2(2) 6_565 . ?
N10 Ni1 N1 90.8(2) 2_656 . ?
N10 Ni1 N1 89.2(2) . . ?
N10 Ni1 N1 89.2(2) 5_666 5_666 ?
N10 Ni1 N1 90.8(2) 6_565 5_666 ?
N10 Ni1 N1 89.2(2) 2_656 5_666 ?
N10 Ni1 N1 90.8(2) . 5_666 ?
N1 Ni1 N1 180.0 . 5_666 ?
N20 Ni2 N20 180.0 7_665 . ?
N20 Ni2 N21 94.6(4) 7_665 . ?
N20 Ni2 N21 85.4(4) . . ?
N20 Ni2 N21 85.4(4) 7_665 7_665 ?
N20 Ni2 N21 94.6(4) . 7_665 ?
N21 Ni2 N21 180.0 . 7_665 ?
N20 Ni2 N2 93.0(3) 7_665 . ?
N20 Ni2 N2 87.0(3) . . ?
N21 Ni2 N2 88.1(3) . . ?
N21 Ni2 N2 91.9(3) 7_665 . ?
N20 Ni2 N2 87.0(3) 7_665 7_665 ?
N20 Ni2 N2 93.0(3) . 7_665 ?
N21 Ni2 N2 91.9(3) . 7_665 ?
N21 Ni2 N2 88.1(3) 7_665 7_665 ?
N2 Ni2 N2 180.0 . 7_665 ?
O3 Li1 O4 114.6(10) . . ?
O3 Li1 O1 103.4(10) . . ?
O4 Li1 O1 118.0(10) . . ?
O3 Li1 O2 111.4(10) . . ?
O4 Li1 O2 103.8(9) . . ?
O1 Li1 O2 105.4(9) . . ?
N1 C1 Mo1 174.2(7) . . ?
N2 C2 Mo1 175.4(6) . . ?
N3 C3 Mo1 178.8(18) . . ?
N4 C4 Mo1 178.0(7) . . ?
N5 C5 Mo1 174.2(7) . . ?
N10 C10 C10 109.3(5) . 2_656 ?
N10 C10 H10A 109.8 . . ?
C10 C10 H10A 109.8 2_656 . ?
N10 C10 H10B 109.8 . . ?
C10 C10 H10B 109.8 2_656 . ?
H10A C10 H10B 108.3 . . ?
N10 C11 C12 112.7(8) . . ?
N10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C11 115.4(10) . 6_565 ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 6_565 . ?
C11 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 6_565 . ?
H12A C12 H12B 107.5 . . ?
C24 C20 N20 118.1(11) 7_665 . ?
C24 C20 H20A 107.8 7_665 . ?
N20 C20 H20A 107.8 . . ?
C24 C20 H20B 107.8 7_665 . ?
N20 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
N20 C21 C22 117.8(13) . . ?
N20 C21 H21A 107.9 . . ?
C22 C21 H21A 107.9 . . ?
N20 C21 H21B 107.9 . . ?
C22 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 N21 105.8(10) . . ?
C21 C22 H22A 110.6 . . ?
N21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
N21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
N21 C23 C24 113.2(11) . . ?
N21 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N21 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C20 C24 C23 121.7(12) 7_665 . ?
C20 C24 H24A 106.9 7_665 . ?
C23 C24 H24A 106.9 . . ?
C20 C24 H24B 106.9 7_665 . ?
C23 C24 H24B 106.9 . . ?
H24A C24 H24B 106.7 . . ?
C1 N1 Ni1 150.1(7) . . ?
C2 N2 Ni2 159.7(6) . . ?
C10 N10 C11 114.2(7) . . ?
C10 N10 Ni1 104.8(5) . . ?
C11 N10 Ni1 114.9(5) . . ?
C10 N10 H10 107.5 . . ?
C11 N10 H10 107.5 . . ?
Ni1 N10 H10 107.5 . . ?
C21 N20 C20 120.2(12) . . ?
C21 N20 Ni2 101.9(9) . . ?
C20 N20 Ni2 113.4(8) . . ?
C21 N20 H20 106.9 . . ?
C20 N20 H20 106.9 . . ?
Ni2 N20 H20 106.9 . . ?
C23 N21 C22 115.2(10) . . ?
C23 N21 Ni2 117.8(9) . . ?
C22 N21 Ni2 107.6(7) . . ?
C23 N21 H21 105.0 . . ?
C22 N21 H21 105.0 . . ?
Ni2 N21 H21 105.0 . . ?
Li1 O2 Li1 123.9(12) 6_565 . ?
O5 O8 O8 140.7(17) . 5_765 ?

_refine_diff_density_max         2.141
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1914103'
loop_
_audit_author_name
_audit_author_address
'Beata Nowicka'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H70 Mo N20 Ni3 O5'
_chemical_formula_weight         1123.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3162(6)
_cell_length_b                   14.8325(6)
_cell_length_c                   23.1021(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.539(2)
_cell_angle_gamma                90
_cell_volume                     4896.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.447
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54411
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10788
_reflns_number_gt                9671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+23.0137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10788
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50216(2) 0.42575(2) 0.78540(2) 0.00842(7) Uani 1 1 d . . . . .
Ni1 Ni 0.26092(3) 0.67908(3) 0.72308(2) 0.01414(10) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.500000 1.000000 0.01159(12) Uani 1 2 d S . P . .
Ni3 Ni 0.73985(3) 0.50154(3) 0.63471(2) 0.01787(10) Uani 1 1 d . . . . .
Ni4 Ni 1.000000 0.500000 0.500000 0.0363(2) Uani 1 2 d S . P . .
C1 C 0.3909(2) 0.5076(2) 0.74783(13) 0.0120(6) Uani 1 1 d . . . . .
C2 C 0.4573(2) 0.4523(2) 0.87034(13) 0.0137(6) Uani 1 1 d . . . . .
C3 C 0.5700(2) 0.4850(2) 0.71389(13) 0.0114(6) Uani 1 1 d . . . . .
C4 C 0.5374(2) 0.5641(2) 0.80980(13) 0.0133(6) Uani 1 1 d . . . . .
C5 C 0.5303(2) 0.2997(2) 0.83134(15) 0.0183(6) Uani 1 1 d . . . . .
C6 C 0.6473(2) 0.4227(2) 0.81719(13) 0.0138(6) Uani 1 1 d . . . . .
C7 C 0.5142(4) 0.3292(3) 0.71624(17) 0.0362(11) Uani 1 1 d . . . . .
C8 C 0.1264(2) 0.8497(2) 0.71532(14) 0.0153(6) Uani 1 1 d . . . . .
C10 C 0.1164(3) 0.5416(2) 0.7493(2) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.166549 0.495836 0.747702 0.036 Uiso 1 1 calc R U . . .
H10B H 0.056119 0.511742 0.738050 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1139(3) 0.5764(3) 0.8110(2) 0.0341(9) Uani 1 1 d . . . . .
H11A H 0.070365 0.628296 0.810850 0.041 Uiso 1 1 calc R U . . .
H11B H 0.087623 0.528498 0.834992 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2065(3) 0.6056(3) 0.83962(18) 0.0317(9) Uani 1 1 d . . . . .
H12A H 0.198594 0.618349 0.881094 0.038 Uiso 1 1 calc R U . . .
H12B H 0.252243 0.555862 0.837400 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3351(3) 0.7170(3) 0.83881(16) 0.0276(8) Uani 1 1 d . . . . .
H13A H 0.377244 0.664556 0.844873 0.033 Uiso 1 1 calc R U . . .
H13B H 0.325975 0.744752 0.877043 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3786(3) 0.7850(2) 0.79967(17) 0.0265(8) Uani 1 1 d . . . . .
H14A H 0.338876 0.839605 0.796066 0.032 Uiso 1 1 calc R U . . .
H14B H 0.441099 0.802913 0.816487 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4140(3) 0.8092(3) 0.69706(18) 0.0272(8) Uani 1 1 d . . . . .
H15A H 0.477361 0.832981 0.707802 0.033 Uiso 1 1 calc R U . . .
H15B H 0.369861 0.860668 0.695899 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4136(3) 0.7667(3) 0.63676(19) 0.0336(9) Uani 1 1 d . . . . .
H16A H 0.447949 0.807076 0.611389 0.040 Uiso 1 1 calc R U . . .
H16B H 0.448532 0.709074 0.639946 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3174(3) 0.7480(3) 0.60743(17) 0.0320(9) Uani 1 1 d . . . . .
H17A H 0.277587 0.802166 0.610422 0.038 Uiso 1 1 calc R U . . .
H17B H 0.323858 0.735510 0.565771 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1753(3) 0.6523(3) 0.60987(17) 0.0313(9) Uani 1 1 d . . . . .
H18A H 0.176781 0.629962 0.569559 0.038 Uiso 1 1 calc R U . . .
H18B H 0.137696 0.708385 0.609378 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1315(3) 0.5822(3) 0.64722(19) 0.0325(9) Uani 1 1 d . . . . .
H19A H 0.066052 0.570866 0.632593 0.039 Uiso 1 1 calc R U . . .
H19B H 0.166600 0.524857 0.645525 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4704(4) 0.6914(3) 0.99566(17) 0.0400(11) Uani 1 1 d . . . . .
H20A H 0.491257 0.705138 1.036360 0.048 Uiso 1 1 calc R U . . .
H20B H 0.468187 0.748386 0.973335 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3769(4) 0.6487(4) 0.99314(19) 0.0499(13) Uani 1 1 d . . . . .
H21A H 0.331850 0.690067 1.010325 0.060 Uiso 1 1 calc R U . . .
H21B H 0.355413 0.638527 0.952100 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2932(3) 0.5080(4) 1.01445(17) 0.0417(12) Uani 1 1 d . . . . .
H22A H 0.281222 0.498688 0.972214 0.050 Uiso 1 1 calc R U . . .
H22B H 0.239462 0.541930 1.028426 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2975(3) 0.4182(4) 1.0435(2) 0.0534(15) Uani 1 1 d . . . . .
H23A H 0.233781 0.392015 1.041375 0.064 Uiso 1 1 calc R U . . .
H23B H 0.316643 0.427245 1.085004 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3648(3) 0.3493(3) 1.01809(17) 0.0374(11) Uani 1 1 d . . . . .
H24A H 0.353748 0.289106 1.034847 0.045 Uiso 1 1 calc R U . . .
H24B H 0.351436 0.345311 0.975604 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7888(3) 0.6489(4) 0.7123(2) 0.0456(12) Uani 1 1 d . . . . .
H30A H 0.730772 0.647065 0.733481 0.055 Uiso 1 1 calc R U . . .
H30B H 0.820170 0.707500 0.720192 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8505(3) 0.5749(3) 0.73065(18) 0.0417(11) Uani 1 1 d . . . . .
H31A H 0.865159 0.578887 0.773020 0.050 Uiso 1 1 calc R U . . .
H31B H 0.909920 0.580174 0.711168 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8680(3) 0.4093(4) 0.7230(2) 0.0495(13) Uani 1 1 d . . . . .
H32A H 0.893819 0.405801 0.763662 0.059 Uiso 1 1 calc R U . . .
H32B H 0.920885 0.416993 0.697761 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8171(3) 0.3236(3) 0.7072(2) 0.0463(12) Uani 1 1 d . . . . .
H33A H 0.760685 0.321836 0.729938 0.056 Uiso 1 1 calc R U . . .
H33B H 0.857746 0.273152 0.721211 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7856(4) 0.3034(4) 0.6446(2) 0.0516(13) Uani 1 1 d . . . . .
H34A H 0.840148 0.307525 0.620421 0.062 Uiso 1 1 calc R U . . .
H34B H 0.761450 0.240905 0.641900 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6857(4) 0.3585(3) 0.5592(2) 0.0432(11) Uani 1 1 d . . . . .
H35A H 0.651802 0.301146 0.551583 0.052 Uiso 1 1 calc R U . . .
H35B H 0.743196 0.357634 0.537495 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6251(3) 0.4361(4) 0.53900(19) 0.0445(12) Uani 1 1 d . . . . .
H36A H 0.564781 0.433366 0.557752 0.053 Uiso 1 1 calc R U . . .
H36B H 0.611759 0.432252 0.496511 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6133(4) 0.6025(4) 0.5484(2) 0.0506(13) Uani 1 1 d . . . . .
H37A H 0.560370 0.594568 0.573547 0.061 Uiso 1 1 calc R U . . .
H37B H 0.587403 0.606901 0.507786 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6637(4) 0.6874(4) 0.5646(3) 0.0563(14) Uani 1 1 d . . . . .
H38A H 0.623452 0.738630 0.551336 0.068 Uiso 1 1 calc R U . . .
H38B H 0.720937 0.690040 0.542738 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6917(4) 0.7016(3) 0.6275(3) 0.0546(15) Uani 1 1 d . . . . .
H39A H 0.635791 0.694085 0.650224 0.065 Uiso 1 1 calc R U . . .
H39B H 0.714023 0.764365 0.633012 0.065 Uiso 1 1 calc R U . . .
C40 C 0.9215(3) 0.4881(3) 0.56073(19) 0.0365(10) Uani 1 1 d . . . . .
C41 C 0.8999(4) 0.5625(3) 0.4628(2) 0.0438(12) Uani 1 1 d . . . . .
N1 N 0.33307(19) 0.55682(18) 0.73171(12) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.4403(2) 0.4688(2) 0.91727(12) 0.0198(6) Uani 1 1 d . . . . .
N3 N 0.61160(18) 0.51239(18) 0.67630(12) 0.0145(5) Uani 1 1 d . . . . .
N4 N 0.5536(2) 0.63726(19) 0.82341(12) 0.0193(6) Uani 1 1 d . . . . .
N5 N 0.5433(2) 0.2336(2) 0.85648(15) 0.0280(7) Uani 1 1 d . . . . .
N6 N 0.7239(2) 0.4243(2) 0.83600(13) 0.0212(6) Uani 1 1 d . . . . .
N7 N 0.5198(5) 0.2791(3) 0.6788(2) 0.084(2) Uani 1 1 d . . . . .
N8 N 0.19132(19) 0.80379(19) 0.71489(13) 0.0194(6) Uani 1 1 d . . . . .
N10 N 0.1332(2) 0.6144(2) 0.70724(15) 0.0242(7) Uani 1 1 d . . . . .
H10 H 0.082486 0.660349 0.709851 0.029 Uiso 1 1 calc R U . . .
N11 N 0.2435(2) 0.6870(2) 0.81180(14) 0.0237(6) Uani 1 1 d . . . . .
H11 H 0.197807 0.736731 0.817511 0.028 Uiso 1 1 calc R U . . .
N12 N 0.38726(19) 0.74427(19) 0.74211(13) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.437233 0.697180 0.746081 0.024 Uiso 1 1 calc R U . . .
N13 N 0.2720(2) 0.6710(2) 0.63395(13) 0.0244(6) Uani 1 1 d . . . . .
H13 H 0.310507 0.616474 0.626456 0.029 Uiso 1 1 calc R U . . .
N20 N 0.3779(3) 0.5633(3) 1.02405(14) 0.0352(8) Uani 1 1 d . . . . .
H20 H 0.385853 0.576765 1.066471 0.042 Uiso 1 1 calc R U . . .
N21 N 0.4624(3) 0.3744(2) 1.03018(14) 0.0337(8) Uani 1 1 d . . . . .
H21 H 0.475228 0.373960 1.073221 0.040 Uiso 1 1 calc R U . . .
N30 N 0.7673(3) 0.6381(3) 0.65131(17) 0.0460(11) Uani 1 1 d . . . . .
H30 H 0.825384 0.653509 0.631551 0.055 Uiso 1 1 calc R U . . .
N31 N 0.8063(3) 0.4853(3) 0.71630(15) 0.0408(9) Uani 1 1 d . . . . .
H31 H 0.755996 0.476277 0.743932 0.049 Uiso 1 1 calc R U . . .
N32 N 0.7105(3) 0.3673(2) 0.62111(16) 0.0370(9) Uani 1 1 d . . . . .
H32 H 0.652784 0.353623 0.641760 0.044 Uiso 1 1 calc R U . . .
N33 N 0.6743(2) 0.5248(3) 0.55427(14) 0.0337(8) Uani 1 1 d . . . . .
H33 H 0.724394 0.533004 0.526433 0.040 Uiso 1 1 calc R U . . .
N40 N 0.8667(2) 0.4861(3) 0.59499(15) 0.0357(8) Uani 1 1 d . . . . .
N41 N 0.8327(4) 0.5975(3) 0.4427(2) 0.0556(12) Uani 1 1 d . . . . .
O1 O 0.8660(11) 0.2266(8) 1.0805(5) 0.255(7) Uani 1 1 d . . . . .
O2 O 1.0707(4) 0.3540(3) 1.09042(18) 0.0710(13) Uani 1 1 d . . . . .
O3 O 0.9114(2) 0.4613(3) 0.88391(19) 0.0582(11) Uani 1 1 d . . . . .
O4 O 0.6416(5) 0.5197(4) 0.39964(19) 0.114(3) Uani 1 1 d . . . . .
O5 O 0.9379(5) 0.3789(5) 1.0086(3) 0.053(2) Uani 0.543(10) 1 d . . P A 1
O6 O 0.4659(8) 0.9249(6) 0.5305(4) 0.072(4) Uani 0.457(10) 1 d . . P A 2


_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
Mo1 C2 2.139(3) . ?
Mo1 C1 2.143(3) . ?
Mo1 C3 2.154(3) . ?
Mo1 C8 2.158(3) 2_546 ?
Mo1 C7 2.161(4) . ?
Mo1 C6 2.161(3) . ?
Mo1 C5 2.175(3) . ?
Mo1 C4 2.179(3) . ?
Ni1 N12 2.074(3) . ?
Ni1 N10 2.077(3) . ?
Ni1 N13 2.078(3) . ?
Ni1 N11 2.083(3) . ?
Ni1 N1 2.090(3) . ?
Ni1 N8 2.104(3) . ?
Ni2 N21 2.072(3) 3_667 ?
Ni2 N21 2.072(3) . ?
Ni2 N20 2.090(4) 3_667 ?
Ni2 N20 2.090(4) . ?
Ni2 N2 2.097(3) 3_667 ?
Ni2 N2 2.097(3) . ?
Ni3 N32 2.055(4) . ?
Ni3 N33 2.059(3) . ?
Ni3 N31 2.072(4) . ?
Ni3 N30 2.094(4) . ?
Ni3 N40 2.098(3) . ?
Ni3 N3 2.130(3) . ?
Ni4 C40 1.859(4) 3_766 ?
Ni4 C40 1.860(4) . ?
Ni4 C41 1.871(7) 3_766 ?
Ni4 C41 1.871(7) . ?
C1 N1 1.149(4) . ?
C2 N2 1.152(4) . ?
C3 N3 1.157(4) . ?
C4 N4 1.150(4) . ?
C5 N5 1.149(5) . ?
C6 N6 1.154(4) . ?
C7 N7 1.146(5) . ?
C8 N8 1.152(4) . ?
C10 N10 1.483(5) . ?
C10 C11 1.518(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N11 1.480(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N11 1.485(5) . ?
C13 C14 1.514(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N12 1.473(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N12 1.486(5) . ?
C15 C16 1.529(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N13 1.466(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N13 1.487(5) . ?
C18 C19 1.512(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N10 1.466(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.479(8) . ?
C20 N21 1.518(6) 3_667 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N20 1.455(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N20 1.468(6) . ?
C22 C23 1.491(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.545(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N21 1.456(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C30 N30 1.432(6) . ?
C30 C31 1.455(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N31 1.500(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N31 1.436(6) . ?
C32 C33 1.498(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N32 1.509(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N32 1.459(6) . ?
C35 C36 1.497(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N33 1.524(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N33 1.447(6) . ?
C37 C38 1.487(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.499(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N30 1.511(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N40 1.148(5) . ?
C41 N41 1.164(7) . ?
N10 H10 1.0000 . ?
N11 H11 1.0000 . ?
N12 H12 1.0000 . ?
N13 H13 1.0000 . ?
N20 H20 1.0000 . ?
N21 H21 1.0000 . ?
N30 H30 1.0000 . ?
N31 H31 1.0000 . ?
N32 H32 1.0000 . ?
N33 H33 1.0000 . ?

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
C2 Mo1 C1 90.55(12) . . ?
C2 Mo1 C3 143.49(11) . . ?
C1 Mo1 C3 79.47(11) . . ?
C2 Mo1 C8 78.40(12) . 2_546 ?
C1 Mo1 C8 71.39(11) . 2_546 ?
C3 Mo1 C8 129.18(12) . 2_546 ?
C2 Mo1 C7 147.41(13) . . ?
C1 Mo1 C7 99.61(16) . . ?
C3 Mo1 C7 69.10(12) . . ?
C8 Mo1 C7 75.77(14) 2_546 . ?
C2 Mo1 C6 91.66(11) . . ?
C1 Mo1 C6 145.55(11) . . ?
C3 Mo1 C6 78.46(11) . . ?
C8 Mo1 C6 142.48(11) 2_546 . ?
C7 Mo1 C6 96.81(16) . . ?
C2 Mo1 C5 76.56(13) . . ?
C1 Mo1 C5 142.67(11) . . ?
C3 Mo1 C5 130.24(12) . . ?
C8 Mo1 C5 71.74(12) 2_546 . ?
C7 Mo1 C5 76.71(15) . . ?
C6 Mo1 C5 70.77(12) . . ?
C2 Mo1 C4 70.57(11) . . ?
C1 Mo1 C4 74.09(11) . . ?
C3 Mo1 C4 72.92(11) . . ?
C8 Mo1 C4 132.70(12) 2_546 . ?
C7 Mo1 C4 142.00(13) . . ?
C6 Mo1 C4 74.32(11) . . ?
C5 Mo1 C4 130.56(12) . . ?
N12 Ni1 N10 177.85(13) . . ?
N12 Ni1 N13 96.76(12) . . ?
N10 Ni1 N13 85.38(13) . . ?
N12 Ni1 N11 85.48(12) . . ?
N10 Ni1 N11 92.38(13) . . ?
N13 Ni1 N11 177.51(12) . . ?
N12 Ni1 N1 87.99(11) . . ?
N10 Ni1 N1 92.34(11) . . ?
N13 Ni1 N1 88.69(12) . . ?
N11 Ni1 N1 92.49(11) . . ?
N12 Ni1 N8 90.64(11) . . ?
N10 Ni1 N8 89.04(11) . . ?
N13 Ni1 N8 91.50(12) . . ?
N11 Ni1 N8 87.37(12) . . ?
N1 Ni1 N8 178.63(11) . . ?
N21 Ni2 N21 180.0 3_667 . ?
N21 Ni2 N20 94.30(15) 3_667 3_667 ?
N21 Ni2 N20 85.70(15) . 3_667 ?
N21 Ni2 N20 85.70(15) 3_667 . ?
N21 Ni2 N20 94.30(15) . . ?
N20 Ni2 N20 180.00(19) 3_667 . ?
N21 Ni2 N2 90.48(12) 3_667 3_667 ?
N21 Ni2 N2 89.52(12) . 3_667 ?
N20 Ni2 N2 92.35(13) 3_667 3_667 ?
N20 Ni2 N2 87.65(13) . 3_667 ?
N21 Ni2 N2 89.52(12) 3_667 . ?
N21 Ni2 N2 90.48(12) . . ?
N20 Ni2 N2 87.65(13) 3_667 . ?
N20 Ni2 N2 92.35(13) . . ?
N2 Ni2 N2 180.00(16) 3_667 . ?
N32 Ni3 N33 86.95(16) . . ?
N32 Ni3 N31 96.02(17) . . ?
N33 Ni3 N31 177.00(17) . . ?
N32 Ni3 N30 177.95(14) . . ?
N33 Ni3 N30 94.18(17) . . ?
N31 Ni3 N30 82.84(18) . . ?
N32 Ni3 N40 90.11(15) . . ?
N33 Ni3 N40 88.99(14) . . ?
N31 Ni3 N40 91.39(14) . . ?
N30 Ni3 N40 91.61(15) . . ?
N32 Ni3 N3 88.18(12) . . ?
N33 Ni3 N3 92.11(12) . . ?
N31 Ni3 N3 87.61(12) . . ?
N30 Ni3 N3 90.07(12) . . ?
N40 Ni3 N3 177.92(14) . . ?
C40 Ni4 C40 180.0 3_766 . ?
C40 Ni4 C41 85.0(2) 3_766 3_766 ?
C40 Ni4 C41 95.0(2) . 3_766 ?
C40 Ni4 C41 95.0(2) 3_766 . ?
C40 Ni4 C41 85.0(2) . . ?
C41 Ni4 C41 180.0(3) 3_766 . ?
N1 C1 Mo1 173.8(3) . . ?
N2 C2 Mo1 174.5(3) . . ?
N3 C3 Mo1 175.0(3) . . ?
N4 C4 Mo1 178.0(3) . . ?
N5 C5 Mo1 178.2(3) . . ?
N6 C6 Mo1 176.7(3) . . ?
N7 C7 Mo1 178.7(5) . . ?
N8 C8 Mo1 175.2(3) . 2_556 ?
N10 C10 C11 112.4(3) . . ?
N10 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N10 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 116.0(3) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N11 C12 C11 111.8(3) . . ?
N11 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N11 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N11 C13 C14 109.5(3) . . ?
N11 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N11 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N12 C14 C13 109.1(3) . . ?
N12 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N12 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N12 C15 C16 112.5(3) . . ?
N12 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N12 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 115.7(3) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
N13 C17 C16 111.6(3) . . ?
N13 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N13 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N13 C18 C19 108.9(3) . . ?
N13 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N13 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N10 C19 C18 109.4(3) . . ?
N10 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N10 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 N21 107.7(4) . 3_667 ?
C21 C20 H20A 110.2 . . ?
N21 C20 H20A 110.2 3_667 . ?
C21 C20 H20B 110.2 . . ?
N21 C20 H20B 110.2 3_667 . ?
H20A C20 H20B 108.5 . . ?
N20 C21 C20 111.8(4) . . ?
N20 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
N20 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N20 C22 C23 114.8(4) . . ?
N20 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N20 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 115.4(4) . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
N21 C24 C23 111.8(3) . . ?
N21 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N21 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N30 C30 C31 107.0(4) . . ?
N30 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
N30 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C30 C31 N31 111.3(4) . . ?
C30 C31 H31A 109.4 . . ?
N31 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
N31 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N31 C32 C33 110.7(4) . . ?
N31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33A 107.2 . . ?
C34 C33 H33A 107.2 . . ?
C32 C33 H33B 107.2 . . ?
C34 C33 H33B 107.2 . . ?
H33A C33 H33B 106.8 . . ?
N32 C34 C33 112.4(4) . . ?
N32 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N32 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N32 C35 C36 109.7(4) . . ?
N32 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
N32 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 N33 109.9(4) . . ?
C35 C36 H36A 109.7 . . ?
N33 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
N33 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N33 C37 C38 111.8(4) . . ?
N33 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
N33 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 117.3(5) . . ?
C37 C38 H38A 108.0 . . ?
C39 C38 H38A 108.0 . . ?
C37 C38 H38B 108.0 . . ?
C39 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
C38 C39 N30 114.1(4) . . ?
C38 C39 H39A 108.7 . . ?
N30 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
N30 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
N40 C40 Ni4 173.1(5) . . ?
N41 C41 Ni4 174.2(4) . . ?
C1 N1 Ni1 157.6(3) . . ?
C2 N2 Ni2 143.8(3) . . ?
C3 N3 Ni3 144.1(2) . . ?
C8 N8 Ni1 153.6(3) . . ?
C19 N10 C10 112.8(3) . . ?
C19 N10 Ni1 106.3(2) . . ?
C10 N10 Ni1 113.4(2) . . ?
C19 N10 H10 108.0 . . ?
C10 N10 H10 108.0 . . ?
Ni1 N10 H10 108.0 . . ?
C12 N11 C13 113.1(3) . . ?
C12 N11 Ni1 116.7(2) . . ?
C13 N11 Ni1 105.9(2) . . ?
C12 N11 H11 106.9 . . ?
C13 N11 H11 106.9 . . ?
Ni1 N11 H11 106.9 . . ?
C14 N12 C15 114.0(3) . . ?
C14 N12 Ni1 105.2(2) . . ?
C15 N12 Ni1 114.4(2) . . ?
C14 N12 H12 107.7 . . ?
C15 N12 H12 107.7 . . ?
Ni1 N12 H12 107.7 . . ?
C17 N13 C18 114.6(3) . . ?
C17 N13 Ni1 115.6(2) . . ?
C18 N13 Ni1 104.8(2) . . ?
C17 N13 H13 107.1 . . ?
C18 N13 H13 107.1 . . ?
Ni1 N13 H13 107.1 . . ?
C21 N20 C22 115.4(4) . . ?
C21 N20 Ni2 104.1(3) . . ?
C22 N20 Ni2 113.9(3) . . ?
C21 N20 H20 107.7 . . ?
C22 N20 H20 107.7 . . ?
Ni2 N20 H20 107.7 . . ?
C24 N21 C20 112.6(3) . 3_667 ?
C24 N21 Ni2 115.6(3) . . ?
C20 N21 Ni2 105.1(3) 3_667 . ?
C24 N21 H21 107.7 . . ?
C20 N21 H21 107.7 3_667 . ?
Ni2 N21 H21 107.7 . . ?
C30 N30 C39 113.2(4) . . ?
C30 N30 Ni3 108.3(3) . . ?
C39 N30 Ni3 114.5(3) . . ?
C30 N30 H30 106.8 . . ?
C39 N30 H30 106.8 . . ?
Ni3 N30 H30 106.8 . . ?
C32 N31 C31 115.1(4) . . ?
C32 N31 Ni3 115.7(3) . . ?
C31 N31 Ni3 105.2(3) . . ?
C32 N31 H31 106.8 . . ?
C31 N31 H31 106.8 . . ?
Ni3 N31 H31 106.8 . . ?
C35 N32 C34 114.9(4) . . ?
C35 N32 Ni3 105.8(3) . . ?
C34 N32 Ni3 114.8(3) . . ?
C35 N32 H32 106.9 . . ?
C34 N32 H32 106.9 . . ?
Ni3 N32 H32 106.9 . . ?
C37 N33 C36 113.5(4) . . ?
C37 N33 Ni3 117.2(3) . . ?
C36 N33 Ni3 104.0(3) . . ?
C37 N33 H33 107.2 . . ?
C36 N33 H33 107.2 . . ?
Ni3 N33 H33 107.2 . . ?
C40 N40 Ni3 160.9(4) . . ?

_refine_diff_density_max         1.952
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.112

