# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1563105'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Co Mo N8 O4'
_chemical_formula_weight         791.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.881(2)
_cell_length_b                   9.9835(7)
_cell_length_c                   13.1167(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.523(2)
_cell_angle_gamma                90
_cell_volume                     3174.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3938
_cell_measurement_theta_min      2.2062
_cell_measurement_theta_max      28.0552

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11435
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         28.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3924
_reflns_number_gt                3300
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0493P)²+0.2835P] 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         3924
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_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 0.5000 0.30773(3) 0.2500 0.02062(9) Uani 1 2 d S T P . .
Co1 Co 0.5000 0.5000 0.0000 0.01949(11) Uani 1 2 d S . P . .
C1 C 0.45277(10) 0.6805(2) 0.1322(2) 0.0265(5) Uani 1 1 d . . . . .
H1 H 0.4464 0.6018 0.1638 0.027 Uiso 1 1 calc R U . . .
C2 C 0.48168(12) 0.8198(3) 0.0409(2) 0.0370(6) Uani 1 1 d . . . . .
H2 H 0.4994 0.8555 -0.0036 0.037 Uiso 1 1 calc R U . . .
C3 C 0.45115(11) 0.8911(3) 0.0878(2) 0.0377(6) Uani 1 1 d . . . . .
H3 H 0.4443 0.9828 0.0818 0.038 Uiso 1 1 calc R U . . .
C4 C 0.39486(10) 0.8239(2) 0.20179(19) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.39321(11) 0.9463(3) 0.2492(2) 0.0333(6) Uani 1 1 d . . . . .
H5 H 0.4167 1.0150 0.2450 0.033 Uiso 1 1 calc R U . . .
C6 C 0.35650(11) 0.9663(3) 0.3030(2) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.3554 1.0494 0.3341 0.034 Uiso 1 1 calc R U . . .
C7 C 0.32129(9) 0.8661(2) 0.31173(19) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.32321(10) 0.7441(3) 0.2624(2) 0.0304(5) Uani 1 1 d . . . . .
H8 H 0.2999 0.6752 0.2667 0.030 Uiso 1 1 calc R U . . .
C9 C 0.35921(10) 0.7231(2) 0.2069(2) 0.0299(5) Uani 1 1 d . . . . .
H9 H 0.3594 0.6414 0.1731 0.030 Uiso 1 1 calc R U . . .
C10 C 0.28250(9) 0.8886(3) 0.37183(19) 0.0263(5) Uani 1 1 d . . . . .
C11 C 0.29241(11) 0.9878(3) 0.4507(2) 0.0380(6) Uani 1 1 d . . . . .
H11 H 0.3247 1.0377 0.4689 0.038 Uiso 1 1 calc R U . . .
C12 C 0.25527(11) 1.0143(3) 0.5029(2) 0.0391(7) Uani 1 1 d . . . . .
H12 H 0.2628 1.0813 0.5554 0.039 Uiso 1 1 calc R U . . .
C13 C 0.20722(9) 0.9410(3) 0.47690(19) 0.0261(5) Uani 1 1 d . . . . .
C14 C 0.19697(10) 0.8385(3) 0.4010(2) 0.0288(5) Uani 1 1 d . . . . .
H14 H 0.1651 0.7872 0.3843 0.029 Uiso 1 1 calc R U . . .
C15 C 0.23476(10) 0.8132(3) 0.3505(2) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.2280 0.7434 0.3006 0.028 Uiso 1 1 calc R U . . .
C16 C 0.17133(11) 1.0751(3) 0.5997(2) 0.0399(7) Uani 1 1 d . . . . .
H16 H 0.2011 1.1324 0.6303 0.040 Uiso 1 1 calc R U . . .
C17 C 0.12287(10) 1.0747(3) 0.6177(2) 0.0367(6) Uani 1 1 d . . . . .
H17 H 0.1141 1.1323 0.6650 0.037 Uiso 1 1 calc R U . . .
C18 C 0.11680(9) 0.9175(3) 0.5034(2) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.1036 0.8459 0.4561 0.027 Uiso 1 1 calc R U . . .
N1 N 0.48252(8) 0.6870(2) 0.06918(17) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.43258(8) 0.80045(19) 0.14565(17) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.16739(8) 0.9727(2) 0.52640(16) 0.0273(4) Uani 1 1 d . . . . .
N4 N 0.08870(8) 0.9778(2) 0.55656(16) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.50772(7) 0.40972(17) 0.14612(14) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.44139(9) 0.2094(2) 0.19237(17) 0.0496(6) 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 O2 1.7411(19) 2_655 ?
Mo1 O2 1.7411(19) . ?
Mo1 O1 1.7675(15) 2_655 ?
Mo1 O1 1.7675(16) . ?
Co1 O1 2.0633(16) 5_665 ?
Co1 O1 2.0633(16) . ?
Co1 N4 2.1623(19) 8_565 ?
Co1 N4 2.1623(19) 4_545 ?
Co1 N1 2.1913(19) . ?
Co1 N1 2.1913(19) 5_665 ?
C1 N1 1.314(3) . ?
C1 N2 1.343(3) . ?
C2 C3 1.360(3) . ?
C2 N1 1.375(3) . ?
C3 N2 1.372(3) . ?
C4 C5 1.379(3) . ?
C4 C9 1.382(3) . ?
C4 N2 1.433(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.388(3) . ?
C7 C10 1.495(3) . ?
C8 C9 1.385(3) . ?
C10 C15 1.389(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.388(4) . ?
C12 C13 1.379(4) . ?
C13 C14 1.387(3) . ?
C13 N3 1.433(3) . ?
C14 C15 1.383(3) . ?
C16 C17 1.355(3) . ?
C16 N3 1.382(3) . ?
C17 N4 1.366(3) . ?
C18 N4 1.316(3) . ?
C18 N3 1.354(3) . ?
N4 Co1 2.1623(19) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O2 111.38(15) 2_655 . ?
O2 Mo1 O1 107.87(9) 2_655 2_655 ?
O2 Mo1 O1 110.04(9) . 2_655 ?
O2 Mo1 O1 110.03(9) 2_655 . ?
O2 Mo1 O1 107.87(9) . . ?
O1 Mo1 O1 109.65(11) 2_655 . ?
O1 Co1 O1 180.0 5_665 . ?
O1 Co1 N4 91.11(7) 5_665 8_565 ?
O1 Co1 N4 88.89(7) . 8_565 ?
O1 Co1 N4 88.89(7) 5_665 4_545 ?
O1 Co1 N4 91.11(7) . 4_545 ?
N4 Co1 N4 180.00(4) 8_565 4_545 ?
O1 Co1 N1 92.62(7) 5_665 . ?
O1 Co1 N1 87.38(7) . . ?
N4 Co1 N1 96.83(8) 8_565 . ?
N4 Co1 N1 83.17(8) 4_545 . ?
O1 Co1 N1 87.38(7) 5_665 5_665 ?
O1 Co1 N1 92.62(7) . 5_665 ?
N4 Co1 N1 83.17(8) 8_565 5_665 ?
N4 Co1 N1 96.83(8) 4_545 5_665 ?
N1 Co1 N1 180.0 . 5_665 ?
N1 C1 N2 112.3(2) . . ?
C3 C2 N1 109.9(2) . . ?
C2 C3 N2 106.0(2) . . ?
C5 C4 C9 119.8(2) . . ?
C5 C4 N2 120.7(2) . . ?
C9 C4 N2 119.5(2) . . ?
C4 C5 C6 119.6(2) . . ?
C5 C6 C7 121.9(2) . . ?
C6 C7 C8 117.6(2) . . ?
C6 C7 C10 121.2(2) . . ?
C8 C7 C10 121.2(2) . . ?
C9 C8 C7 121.2(2) . . ?
C4 C9 C8 119.9(2) . . ?
C15 C10 C11 117.1(2) . . ?
C15 C10 C7 121.8(2) . . ?
C11 C10 C7 121.1(2) . . ?
C12 C11 C10 121.6(2) . . ?
C13 C12 C11 119.8(2) . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 N3 120.0(2) . . ?
C14 C13 N3 120.1(2) . . ?
C15 C14 C13 119.2(2) . . ?
C14 C15 C10 122.3(2) . . ?
C17 C16 N3 105.8(2) . . ?
C16 C17 N4 110.3(2) . . ?
N4 C18 N3 111.5(2) . . ?
C1 N1 C2 105.0(2) . . ?
C1 N1 Co1 118.05(16) . . ?
C2 N1 Co1 134.11(17) . . ?
C1 N2 C3 106.70(19) . . ?
C1 N2 C4 125.44(19) . . ?
C3 N2 C4 127.6(2) . . ?
C18 N3 C16 106.60(19) . . ?
C18 N3 C13 127.1(2) . . ?
C16 N3 C13 126.1(2) . . ?
C18 N4 C17 105.7(2) . . ?
C18 N4 Co1 125.63(17) . 4 ?
C17 N4 Co1 121.32(16) . 4 ?
Mo1 O1 Co1 165.33(11) . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1563106'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Mo N8 Ni O5'
_chemical_formula_weight         809.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5972(13)
_cell_length_b                   13.8730(15)
_cell_length_c                   14.9094(16)
_cell_angle_alpha                62.703(2)
_cell_angle_beta                 76.533(2)
_cell_angle_gamma                82.775(2)
_cell_volume                     2251.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1326
_cell_measurement_theta_min      2.3699
_cell_measurement_theta_max      20.2866

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13501
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8278
_reflns_number_gt                4641
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0785P)²] 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         8278
_refine_ls_number_parameters     457
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Ni1 Ni 0.9987(18) 0.5100(11) 0.5020(14) 0.0234(15) Uani 0.5 1 d . U P . .
Ni2 Ni 0.5000 0.5000 0.5000 0.0295(3) Uani 1 2 d S U P . .
Mo1 Mo 0.76708(4) 0.34011(4) 0.52165(4) 0.03255(16) Uani 1 1 d . . . . .
C1 C 0.3824(5) 0.4241(5) 0.3844(4) 0.0434(15) Uani 1 1 d . . . . .
H1A H 0.3429 0.4893 0.3619 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4849(6) 0.3002(5) 0.4608(5) 0.0570(19) Uani 1 1 d . . . . .
H2A H 0.5340 0.2598 0.5031 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4420(6) 0.2656(5) 0.4070(5) 0.060(2) Uani 1 1 d . . . . .
H3A H 0.4549 0.1990 0.4051 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3160(4) 0.3526(5) 0.2830(4) 0.0354(14) Uani 1 1 d . . . . .
C5 C 0.3179(6) 0.2643(6) 0.2645(5) 0.062(2) Uani 1 1 d . . . . .
H5A H 0.3554 0.2012 0.3011 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2635(6) 0.2685(6) 0.1903(5) 0.062(2) Uani 1 1 d . . . . .
H6A H 0.2654 0.2078 0.1788 0.075 Uiso 1 1 calc R U . . .
C7 C 0.2080(4) 0.3602(5) 0.1347(4) 0.0381(15) Uani 1 1 d . . . . .
C8 C 0.2067(5) 0.4455(6) 0.1564(5) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.1692 0.5090 0.1209 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2597(5) 0.4403(6) 0.2299(5) 0.0541(19) Uani 1 1 d . . . . .
H9A H 0.2560 0.5004 0.2427 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1546(4) 0.3682(5) 0.0524(4) 0.0374(14) Uani 1 1 d . . . . .
C11 C 0.1197(5) 0.2740(6) 0.0556(4) 0.0498(17) Uani 1 1 d . . . . .
H11A H 0.1282 0.2073 0.1110 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0732(5) 0.2779(5) -0.0211(4) 0.0483(16) Uani 1 1 d . . . . .
H12A H 0.0505 0.2148 -0.0176 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0609(4) 0.3785(5) -0.1043(4) 0.0375(15) Uani 1 1 d . . . . .
C14 C 0.0935(4) 0.4709(5) -0.1101(4) 0.0407(15) Uani 1 1 d . . . . .
H14A H 0.0841 0.5373 -0.1655 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1420(4) 0.4655(5) -0.0314(4) 0.0418(15) Uani 1 1 d . . . . .
H15A H 0.1659 0.5288 -0.0363 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0279(4) 0.4589(5) -0.2843(4) 0.0373(14) Uani 1 1 d . . . . .
H16A H 0.0699 0.5201 -0.3106 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0749(5) 0.3412(6) -0.2725(4) 0.0470(17) Uani 1 1 d . . . . .
H17A H -0.1182 0.3050 -0.2895 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0516(5) 0.3070(5) -0.1782(5) 0.0480(16) Uani 1 1 d . . . . .
H18A H -0.0763 0.2440 -0.1196 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4903(5) 0.3152(5) 0.7139(4) 0.0411(15) Uani 1 1 d . . . . .
H19A H 0.5505 0.2811 0.6899 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3584(5) 0.3536(5) 0.8179(5) 0.0448(16) Uani 1 1 d . . . . .
H20A H 0.3110 0.3537 0.8759 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3531(4) 0.4209(5) 0.7191(4) 0.0362(14) Uani 1 1 d . . . . .
H21A H 0.3001 0.4751 0.6980 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4934(5) 0.2075(5) 0.9001(4) 0.0449(16) Uani 1 1 d . . . . .
C23 C 0.6005(5) 0.1737(5) 0.8829(5) 0.0514(18) Uani 1 1 d . . . . .
H23A H 0.6420 0.1998 0.8164 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6462(5) 0.0998(5) 0.9668(4) 0.0483(17) Uani 1 1 d . . . . .
H24A H 0.7189 0.0776 0.9554 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5857(5) 0.0588(5) 1.0663(4) 0.0434(15) Uani 1 1 d . . . . .
C26 C 0.4780(5) 0.0918(6) 1.0814(5) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.4358 0.0651 1.1476 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4323(5) 0.1644(6) 0.9987(5) 0.059(2) Uani 1 1 d . . . . .
H27A H 0.3590 0.1845 1.0099 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6385(5) -0.0159(5) 1.1545(5) 0.0451(16) Uani 1 1 d . . . . .
C29 C 0.7194(5) -0.0900(5) 1.1445(5) 0.0521(18) Uani 1 1 d . . . . .
H29A H 0.7390 -0.0943 1.0824 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7712(5) -0.1569(6) 1.2232(5) 0.0539(18) Uani 1 1 d . . . . .
H30A H 0.8250 -0.2056 1.2137 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7449(5) -0.1529(5) 1.3154(4) 0.0414(15) Uani 1 1 d . . . . .
C32 C 0.6658(6) -0.0797(5) 1.3277(5) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.6465 -0.0763 1.3903 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6151(6) -0.0115(6) 1.2478(5) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.5637 0.0392 1.2569 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8507(6) -0.1897(6) 1.4531(5) 0.061(2) Uani 1 1 d . . . . .
H34A H 0.8445 -0.1232 1.4552 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9094(5) -0.2799(6) 1.5063(5) 0.0502(17) Uani 1 1 d . . . . .
H35A H 0.9516 -0.2839 1.5515 0.060 Uiso 1 1 calc R U . . .
C36 C 0.8314(4) -0.3242(5) 1.4184(4) 0.0387(14) Uani 1 1 d . . . . .
H36A H 0.8078 -0.3645 1.3916 0.046 Uiso 1 1 calc R U . . .
N1 N 0.4484(3) 0.4003(4) 0.4462(3) 0.0334(11) Uani 1 1 d . . . . .
N2 N 0.3749(3) 0.3488(4) 0.3553(3) 0.0350(11) Uani 1 1 d . . . . .
N3 N 0.0140(4) 0.3810(4) -0.1849(3) 0.0376(12) Uani 1 1 d . . . . .
N4 N -0.0252(3) 0.4370(4) -0.3384(3) 0.0363(12) Uani 1 1 d . . . . .
N5 N 0.4357(4) 0.3983(4) 0.6549(3) 0.0328(11) Uani 1 1 d . . . . .
N6 N 0.4459(4) 0.2856(4) 0.8169(3) 0.0381(12) Uani 1 1 d . . . . .
N7 N 0.8020(4) -0.2201(4) 1.3951(3) 0.0393(12) Uani 1 1 d . . . . .
N8 N 0.8985(4) -0.3622(4) 1.4849(3) 0.0389(12) Uani 1 1 d . . . . .
O1 O 0.6442(3) 0.4166(3) 0.5132(3) 0.0419(10) Uani 1 1 d . . . . .
O2 O 0.8035(4) 0.3087(5) 0.4190(4) 0.0852(18) Uani 1 1 d . . . . .
O3 O 0.7494(4) 0.2222(4) 0.6406(4) 0.0690(14) Uani 1 1 d . . . . .
O4 O 0.8699(3) 0.4174(3) 0.5160(3) 0.0457(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
Ni1 Ni1 0.31(2) 2_766 ?
Ni1 O4 1.95(2) 2_766 ?
Ni1 N8 1.993(18) 1_564 ?
Ni1 N4 2.076(18) 1_656 ?
Ni1 O4 2.110(19) . ?
Ni1 N4 2.154(18) 2_665 ?
Ni1 N8 2.236(17) 2_757 ?
Ni2 O1 2.026(3) . ?
Ni2 O1 2.026(3) 2_666 ?
Ni2 N5 2.099(4) . ?
Ni2 N5 2.099(4) 2_666 ?
Ni2 N1 2.113(4) . ?
Ni2 N1 2.113(4) 2_666 ?
Mo1 O2 1.725(4) . ?
Mo1 O4 1.746(4) . ?
Mo1 O1 1.759(3) . ?
Mo1 O3 1.766(4) . ?
C1 N1 1.288(6) . ?
C1 N2 1.321(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.335(8) . ?
C2 N1 1.340(7) . ?
C2 H2A 0.9300 . ?
C3 N2 1.373(7) . ?
C3 H3A 0.9300 . ?
C4 C9 1.331(8) . ?
C4 C5 1.370(8) . ?
C4 N2 1.424(6) . ?
C5 C6 1.407(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.369(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.361(8) . ?
C7 C10 1.486(7) . ?
C8 C9 1.381(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C15 1.379(8) . ?
C10 C11 1.407(8) . ?
C11 C12 1.380(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.354(8) . ?
C13 N3 1.442(6) . ?
C14 C15 1.413(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4 1.311(6) . ?
C16 N3 1.361(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.353(7) . ?
C17 N4 1.359(7) . ?
C17 H17A 0.9300 . ?
C18 N3 1.353(7) . ?
C18 H18A 0.9300 . ?
C19 N5 1.316(7) . ?
C19 N6 1.385(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.347(7) . ?
C20 N6 1.360(7) . ?
C20 H20A 0.9300 . ?
C21 N5 1.351(7) . ?
C21 H21A 0.9300 . ?
C22 C27 1.376(8) . ?
C22 C23 1.377(8) . ?
C22 N6 1.421(7) . ?
C23 C24 1.399(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.377(8) . ?
C25 C28 1.493(7) . ?
C26 C27 1.383(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.382(8) . ?
C28 C29 1.386(8) . ?
C29 C30 1.367(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.362(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.375(8) . ?
C31 N7 1.418(6) . ?
C32 C33 1.374(8) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.368(8) . ?
C34 N7 1.396(7) . ?
C34 H34A 0.9300 . ?
C35 N8 1.349(7) . ?
C35 H35A 0.9300 . ?
C36 N8 1.332(6) . ?
C36 N7 1.344(7) . ?
C36 H36A 0.9300 . ?
N4 Ni1 2.076(18) 1_454 ?
N4 Ni1 2.154(18) 2_665 ?
N8 Ni1 1.993(18) 1_546 ?
N8 Ni1 2.236(17) 2_757 ?
O4 Ni1 1.95(2) 2_766 ?

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
Ni1 Ni1 O4 118(9) 2_766 2_766 ?
Ni1 Ni1 N8 140(9) 2_766 1_564 ?
O4 Ni1 N8 95.6(6) 2_766 1_564 ?
Ni1 Ni1 N4 101(7) 2_766 1_656 ?
O4 Ni1 N4 93.5(8) 2_766 1_656 ?
N8 Ni1 N4 97.8(7) 1_564 1_656 ?
Ni1 Ni1 O4 54(8) 2_766 . ?
O4 Ni1 O4 172.6(9) 2_766 . ?
N8 Ni1 O4 91.2(9) 1_564 . ?
N4 Ni1 O4 88.3(7) 1_656 . ?
Ni1 Ni1 N4 71(7) 2_766 2_665 ?
O4 Ni1 N4 90.5(8) 2_766 2_665 ?
N8 Ni1 N4 88.8(7) 1_564 2_665 ?
N4 Ni1 N4 172.0(7) 1_656 2_665 ?
O4 Ni1 N4 86.9(7) . 2_665 ?
Ni1 Ni1 N8 35(8) 2_766 2_757 ?
O4 Ni1 N8 88.7(9) 2_766 2_757 ?
N8 Ni1 N8 174.9(10) 1_564 2_757 ?
N4 Ni1 N8 84.6(6) 1_656 2_757 ?
O4 Ni1 N8 84.4(5) . 2_757 ?
N4 Ni1 N8 88.6(6) 2_665 2_757 ?
O1 Ni2 O1 180.0 . 2_666 ?
O1 Ni2 N5 90.04(16) . . ?
O1 Ni2 N5 89.96(16) 2_666 . ?
O1 Ni2 N5 89.96(16) . 2_666 ?
O1 Ni2 N5 90.04(16) 2_666 2_666 ?
N5 Ni2 N5 180.0 . 2_666 ?
O1 Ni2 N1 90.37(16) . . ?
O1 Ni2 N1 89.63(16) 2_666 . ?
N5 Ni2 N1 93.37(17) . . ?
N5 Ni2 N1 86.63(17) 2_666 . ?
O1 Ni2 N1 89.63(16) . 2_666 ?
O1 Ni2 N1 90.37(16) 2_666 2_666 ?
N5 Ni2 N1 86.63(17) . 2_666 ?
N5 Ni2 N1 93.37(17) 2_666 2_666 ?
N1 Ni2 N1 180.0 . 2_666 ?
O2 Mo1 O4 108.6(2) . . ?
O2 Mo1 O1 109.5(2) . . ?
O4 Mo1 O1 109.08(18) . . ?
O2 Mo1 O3 111.6(3) . . ?
O4 Mo1 O3 109.2(2) . . ?
O1 Mo1 O3 108.8(2) . . ?
N1 C1 N2 115.0(5) . . ?
N1 C1 H1A 122.5 . . ?
N2 C1 H1A 122.5 . . ?
C3 C2 N1 111.7(5) . . ?
C3 C2 H2A 124.2 . . ?
N1 C2 H2A 124.2 . . ?
C2 C3 N2 105.6(6) . . ?
C2 C3 H3A 127.2 . . ?
N2 C3 H3A 127.2 . . ?
C9 C4 C5 117.6(5) . . ?
C9 C4 N2 122.5(5) . . ?
C5 C4 N2 119.9(5) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 116.4(5) . . ?
C6 C7 C10 122.2(5) . . ?
C8 C7 C10 121.3(5) . . ?
C7 C8 C9 121.8(6) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C4 C9 C8 122.4(6) . . ?
C4 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C15 C10 C11 117.6(5) . . ?
C15 C10 C7 122.2(6) . . ?
C11 C10 C7 120.2(5) . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 118.8(6) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 N3 120.7(5) . . ?
C12 C13 N3 118.1(5) . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C10 C15 C14 121.3(6) . . ?
C10 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
N4 C16 N3 111.6(5) . . ?
N4 C16 H16A 124.2 . . ?
N3 C16 H16A 124.2 . . ?
C18 C17 N4 109.3(5) . . ?
C18 C17 H17A 125.3 . . ?
N4 C17 H17A 125.3 . . ?
N3 C18 C17 107.5(6) . . ?
N3 C18 H18A 126.2 . . ?
C17 C18 H18A 126.2 . . ?
N5 C19 N6 110.5(5) . . ?
N5 C19 H19A 124.7 . . ?
N6 C19 H19A 124.7 . . ?
C21 C20 N6 107.2(5) . . ?
C21 C20 H20A 126.4 . . ?
N6 C20 H20A 126.4 . . ?
C20 C21 N5 110.4(5) . . ?
C20 C21 H21A 124.8 . . ?
N5 C21 H21A 124.8 . . ?
C27 C22 C23 119.4(5) . . ?
C27 C22 N6 120.2(5) . . ?
C23 C22 N6 120.5(5) . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 121.4(6) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 C28 121.6(6) . . ?
C24 C25 C28 120.0(5) . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C22 C27 C26 121.2(6) . . ?
C22 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C33 C28 C29 116.1(5) . . ?
C33 C28 C25 122.7(6) . . ?
C29 C28 C25 121.1(5) . . ?
C30 C29 C28 122.1(6) . . ?
C30 C29 H29A 118.9 . . ?
C28 C29 H29A 118.9 . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 118.7(5) . . ?
C30 C31 N7 120.1(5) . . ?
C32 C31 N7 121.1(5) . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 122.0(6) . . ?
C32 C33 H33A 119.0 . . ?
C28 C33 H33A 119.0 . . ?
C35 C34 N7 104.3(6) . . ?
C35 C34 H34A 127.8 . . ?
N7 C34 H34A 127.8 . . ?
N8 C35 C34 111.5(5) . . ?
N8 C35 H35A 124.2 . . ?
C34 C35 H35A 124.2 . . ?
N8 C36 N7 111.5(5) . . ?
N8 C36 H36A 124.3 . . ?
N7 C36 H36A 124.3 . . ?
C1 N1 C2 103.3(5) . . ?
C1 N1 Ni2 128.6(4) . . ?
C2 N1 Ni2 127.8(3) . . ?
C1 N2 C3 104.4(5) . . ?
C1 N2 C4 129.0(5) . . ?
C3 N2 C4 126.5(5) . . ?
C18 N3 C16 105.8(5) . . ?
C18 N3 C13 127.6(5) . . ?
C16 N3 C13 126.6(5) . . ?
C16 N4 C17 105.8(5) . . ?
C16 N4 Ni1 125.6(6) . 1_454 ?
C17 N4 Ni1 126.6(6) . 1_454 ?
C16 N4 Ni1 130.4(6) . 2_665 ?
C17 N4 Ni1 119.6(5) . 2_665 ?
Ni1 N4 Ni1 8.0(7) 1_454 2_665 ?
C19 N5 C21 106.2(5) . . ?
C19 N5 Ni2 123.1(4) . . ?
C21 N5 Ni2 127.8(4) . . ?
C20 N6 C19 105.6(5) . . ?
C20 N6 C22 129.5(5) . . ?
C19 N6 C22 124.5(5) . . ?
C36 N7 C34 107.2(5) . . ?
C36 N7 C31 124.4(5) . . ?
C34 N7 C31 127.9(5) . . ?
C36 N8 C35 105.4(5) . . ?
C36 N8 Ni1 123.3(6) . 1_546 ?
C35 N8 Ni1 127.7(6) . 1_546 ?
C36 N8 Ni1 118.6(6) . 2_757 ?
C35 N8 Ni1 132.7(6) . 2_757 ?
Ni1 N8 Ni1 5.1(10) 1_546 2_757 ?
Mo1 O1 Ni2 176.9(2) . . ?
Mo1 O4 Ni1 170.1(5) . 2_766 ?
Mo1 O4 Ni1 177.0(5) . . ?
Ni1 O4 Ni1 7.4(9) 2_766 . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.090



# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.007 -0.006 852 215 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
