# 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_mo_20181011-14_0m
_database_code_depnum_ccdc_archive 'CCDC 1969953'
loop_
_audit_author_name
_audit_author_address
'He Yong'
;hh
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(B24 Cd6 H24 N4 O64)'
_chemical_formula_sum            'B12 H12 Cd3 N2 O32'
_chemical_formula_weight         1019.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1180 4.6530 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.29390(10)
_cell_length_b                   14.7161(2)
_cell_length_c                   12.58520(10)
_cell_angle_alpha                90
_cell_angle_beta                 131.1960(10)
_cell_angle_gamma                90
_cell_volume                     1155.83(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.030
_cell_measurement_theta_min      0.007
_shelx_estimated_absorpt_T_max   0.127
_shelx_estimated_absorpt_T_min   0.045
_exptl_absorpt_coefficient_mu    23.374
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.969
_diffrn_reflns_theta_min         5.555
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2245
_reflns_number_total             2338
_reflns_special_details          
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.01) H8(0.008) H12A(0.01) H12B(0.01) H13A(0.009) H13B(0.009)
 Fixed X: Cd2(0) H4(0.309969) H8(0.232999) H12A(-0.145034) H12B(-0.261034)
 H13A(0.28896) H13B(0.37796)
 Fixed Y: Cd2(-1) H4(-0.464962) H8(-0.915743) H12A(-0.600001) H12B(-0.633)
 H13A(-0.979069) H13B(-1.025069)
 Fixed Z: Cd2(0.5) H4(0.554112) H8(0.742989) H12A(0.261044) H12B(0.128044)
 H13A(0.457892) H13B(0.574892)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cd1 Cd -0.51453(3) -0.64556(2) 0.18902(2) 0.00655(8) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 -1.000000 0.500000 0.00816(9) Uani 1 2 d S T P . .
O1 O 0.2213(3) -0.73849(13) 1.01020(19) 0.0058(4) Uani 1 1 d . . . . .
O2 O 0.3563(3) -0.68429(13) 0.9082(2) 0.0070(4) Uani 1 1 d . . . . .
O3 O 0.3967(3) -0.58987(13) 0.7756(2) 0.0068(4) Uani 1 1 d . . . . .
O4 O 0.3706(3) -0.47320(13) 0.6377(2) 0.0085(4) Uani 1 1 d . . . . .
H4 H 0.309969 -0.464962 0.554112 0.010 Uiso 1 1 d R . . . .
O5 O 0.1042(3) -0.80703(13) 0.79910(19) 0.0067(4) Uani 1 1 d . . . . .
O6 O 0.1630(3) -0.72172(12) 0.66514(19) 0.0036(4) Uani 1 1 d . . . . .
O7 O 0.1531(3) -0.60464(13) 0.5244(2) 0.0070(4) Uani 1 1 d . . . . .
O8 O 0.1937(3) -0.88919(13) 0.6798(2) 0.0064(4) Uani 1 1 d . . . . .
H8 H 0.232999 -0.915743 0.742989 0.008 Uiso 1 1 d R . . . .
O9 O -0.1485(3) -0.81846(13) 0.54935(19) 0.0065(4) Uani 1 1 d . . . . .
O10 O -0.1313(3) -0.70807(13) 0.41696(19) 0.0064(4) Uani 1 1 d . . . . .
O11 O -0.4619(3) -0.75842(13) 0.3292(2) 0.0065(4) Uani 1 1 d . . . . .
O12 O -0.2702(3) -0.59580(14) 0.1791(2) 0.0084(4) Uani 1 1 d . . . . .
H12A H -0.145034 -0.600001 0.261044 0.010 Uiso 1 1 d R . . . .
H12B H -0.261034 -0.633000 0.128044 0.010 Uiso 1 1 d R . . . .
O13 O 0.3005(3) -0.98125(13) 0.5277(2) 0.0078(4) Uani 1 1 d . . . . .
H13A H 0.288960 -0.979069 0.457892 0.009 Uiso 1 1 d R . . . .
H13B H 0.377960 -1.025069 0.574892 0.009 Uiso 1 1 d R . . . .
O14 O -0.1900(3) -0.90009(14) 0.3160(2) 0.0123(4) Uani 1 1 d . . . . .
O15 O -0.2037(4) -0.97281(16) 0.1585(3) 0.0219(5) Uani 1 1 d . . . . .
O16 O -0.3417(4) -0.83833(16) 0.1133(3) 0.0225(5) Uani 1 1 d . . . . .
N1 N -0.2450(4) -0.90309(17) 0.1941(3) 0.0118(5) Uani 1 1 d . . . . .
B1 B 0.2267(5) -0.7445(2) 0.9035(3) 0.0063(6) Uani 1 1 d . . . . .
B2 B 0.3679(5) -0.6831(2) 0.7996(3) 0.0050(5) Uani 1 1 d . . . . .
B3 B 0.3035(5) -0.5580(2) 0.6438(3) 0.0068(6) Uani 1 1 d . . . . .
B4 B 0.0760(5) -0.8086(2) 0.6745(3) 0.0053(6) Uani 1 1 d . . . . .
B5 B 0.0976(5) -0.6976(2) 0.5244(3) 0.0052(6) Uani 1 1 d . . . . .
B6 B -0.2429(5) -0.7642(2) 0.4340(3) 0.0064(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
Cd1 Cd2 3.72051(19) 2_455 ?
Cd1 O1 2.2890(18) 1_454 ?
Cd1 O4 2.409(2) 3_546 ?
Cd1 O8 2.4001(19) 4_445 ?
Cd1 O10 2.6770(19) . ?
Cd1 O11 2.2462(19) . ?
Cd1 O12 2.2337(19) . ?
Cd1 O13 2.420(2) 4_445 ?
Cd1 B6 2.912(3) . ?
Cd2 O8 2.3603(19) 3_536 ?
Cd2 O8 2.3604(19) . ?
Cd2 O13 2.2943(19) 3_536 ?
Cd2 O13 2.2943(19) . ?
Cd2 O14 2.281(2) 3_536 ?
Cd2 O14 2.281(2) . ?
O1 B1 1.375(4) . ?
O1 B5 1.487(3) 4_546 ?
O2 B1 1.365(4) . ?
O2 B2 1.432(4) . ?
O3 B2 1.458(4) . ?
O3 B3 1.371(4) . ?
O4 H4 0.8233 . ?
O4 B3 1.388(4) . ?
O5 B1 1.359(4) . ?
O5 B4 1.425(4) . ?
O6 B2 1.512(3) . ?
O6 B4 1.511(3) . ?
O6 B5 1.514(3) . ?
O7 B3 1.348(4) . ?
O7 B5 1.444(4) . ?
O8 H8 0.7416 . ?
O8 B4 1.509(3) . ?
O9 B4 1.451(3) . ?
O9 B6 1.364(4) . ?
O10 B5 1.441(3) . ?
O10 B6 1.359(4) . ?
O11 B2 1.476(3) 4_445 ?
O11 B6 1.375(4) . ?
O12 H12A 0.8571 . ?
O12 H12B 0.8852 . ?
O13 H13A 0.8194 . ?
O13 H13B 0.8239 . ?
O14 N1 1.282(3) . ?
O15 N1 1.254(4) . ?
O16 N1 1.229(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 Cd2 77.49(5) 1_454 2_455 ?
O1 Cd1 O4 154.96(7) 1_454 3_546 ?
O1 Cd1 O8 78.36(7) 1_454 4_445 ?
O1 Cd1 O10 122.70(6) 1_454 . ?
O1 Cd1 O13 88.19(7) 1_454 4_445 ?
O1 Cd1 B6 104.75(8) 1_454 . ?
O4 Cd1 Cd2 81.00(5) 3_546 2_455 ?
O4 Cd1 O10 75.44(6) 3_546 . ?
O4 Cd1 O13 82.09(7) 3_546 4_445 ?
O4 Cd1 B6 84.28(7) 3_546 . ?
O8 Cd1 Cd2 38.22(4) 4_445 2_455 ?
O8 Cd1 O4 76.82(7) 4_445 3_546 ?
O8 Cd1 O10 124.93(6) 4_445 . ?
O8 Cd1 O13 74.52(7) 4_445 4_445 ?
O8 Cd1 B6 103.38(8) 4_445 . ?
O10 Cd1 Cd2 154.69(4) . 2_455 ?
O10 Cd1 B6 27.73(7) . . ?
O11 Cd1 Cd2 119.77(5) . 2_455 ?
O11 Cd1 O1 84.00(7) . 1_454 ?
O11 Cd1 O4 95.83(7) . 3_546 ?
O11 Cd1 O8 82.17(6) . 4_445 ?
O11 Cd1 O10 54.90(6) . . ?
O11 Cd1 O13 156.48(7) . 4_445 ?
O11 Cd1 B6 27.21(8) . . ?
O12 Cd1 Cd2 114.52(5) . 2_455 ?
O12 Cd1 O1 117.19(7) . 1_454 ?
O12 Cd1 O4 83.44(7) . 3_546 ?
O12 Cd1 O8 148.22(7) . 4_445 ?
O12 Cd1 O10 72.07(6) . . ?
O12 Cd1 O11 124.88(7) . . ?
O12 Cd1 O13 78.32(7) . 4_445 ?
O12 Cd1 B6 99.08(8) . . ?
O13 Cd1 Cd2 36.72(5) 4_445 2_455 ?
O13 Cd1 O10 144.42(6) 4_445 . ?
O13 Cd1 B6 166.33(8) 4_445 . ?
B6 Cd1 Cd2 141.17(6) . 2_455 ?
Cd1 Cd2 Cd1 180.0 4_646 2_445 ?
O8 Cd2 Cd1 141.02(5) 3_536 4_646 ?
O8 Cd2 Cd1 141.02(5) . 2_445 ?
O8 Cd2 Cd1 38.98(5) . 4_646 ?
O8 Cd2 Cd1 38.98(5) 3_536 2_445 ?
O8 Cd2 O8 180.0 3_536 . ?
O13 Cd2 Cd1 39.09(5) 3_536 2_445 ?
O13 Cd2 Cd1 140.91(5) . 2_445 ?
O13 Cd2 Cd1 140.91(5) 3_536 4_646 ?
O13 Cd2 Cd1 39.09(5) . 4_646 ?
O13 Cd2 O8 102.36(7) . 3_536 ?
O13 Cd2 O8 102.36(7) 3_536 . ?
O13 Cd2 O8 77.64(7) 3_536 3_536 ?
O13 Cd2 O8 77.64(7) . . ?
O13 Cd2 O13 180.0 . 3_536 ?
O14 Cd2 Cd1 90.63(5) . 4_646 ?
O14 Cd2 Cd1 90.63(5) 3_536 2_445 ?
O14 Cd2 Cd1 89.37(5) . 2_445 ?
O14 Cd2 Cd1 89.37(5) 3_536 4_646 ?
O14 Cd2 O8 96.14(7) . . ?
O14 Cd2 O8 83.86(7) 3_536 . ?
O14 Cd2 O8 83.86(7) . 3_536 ?
O14 Cd2 O8 96.14(7) 3_536 3_536 ?
O14 Cd2 O13 88.19(7) 3_536 . ?
O14 Cd2 O13 91.81(7) 3_536 3_536 ?
O14 Cd2 O13 88.19(7) . 3_536 ?
O14 Cd2 O13 91.81(7) . . ?
O14 Cd2 O14 180.0 3_536 . ?
B1 O1 Cd1 111.90(17) . 1_656 ?
B1 O1 B5 123.0(2) . 4_546 ?
B5 O1 Cd1 123.29(16) 4_546 1_656 ?
B1 O2 B2 120.9(2) . . ?
B3 O3 B2 122.3(2) . . ?
Cd1 O4 H4 124.8 3_546 . ?
B3 O4 Cd1 125.42(17) . 3_546 ?
B3 O4 H4 105.9 . . ?
B1 O5 B4 123.5(2) . . ?
B2 O6 B5 119.6(2) . . ?
B4 O6 B2 118.3(2) . . ?
B4 O6 B5 117.9(2) . . ?
B3 O7 B5 122.9(2) . . ?
Cd1 O8 H8 110.1 4_646 . ?
Cd2 O8 Cd1 102.80(7) . 4_646 ?
Cd2 O8 H8 101.8 . . ?
B4 O8 Cd1 115.92(15) . 4_646 ?
B4 O8 Cd2 119.24(15) . . ?
B4 O8 H8 106.0 . . ?
B6 O9 B4 121.6(2) . . ?
B5 O10 Cd1 150.43(16) . . ?
B6 O10 Cd1 85.81(16) . . ?
B6 O10 B5 122.0(2) . . ?
B2 O11 Cd1 125.03(15) 4_445 . ?
B6 O11 Cd1 104.48(16) . . ?
B6 O11 B2 130.2(2) . 4_445 ?
Cd1 O12 H12A 109.5 . . ?
Cd1 O12 H12B 110.7 . . ?
H12A O12 H12B 102.3 . . ?
Cd1 O13 H13A 115.5 4_646 . ?
Cd1 O13 H13B 103.7 4_646 . ?
Cd2 O13 Cd1 104.20(7) . 4_646 ?
Cd2 O13 H13A 119.6 . . ?
Cd2 O13 H13B 105.6 . . ?
H13A O13 H13B 106.8 . . ?
N1 O14 Cd2 131.04(18) . . ?
O15 N1 O14 119.3(2) . . ?
O16 N1 O14 119.2(3) . . ?
O16 N1 O15 121.5(3) . . ?
O2 B1 O1 116.6(2) . . ?
O5 B1 O1 120.2(3) . . ?
O5 B1 O2 123.2(3) . . ?
O2 B2 O3 109.4(2) . . ?
O2 B2 O6 109.3(2) . . ?
O2 B2 O11 114.0(2) . 4_646 ?
O3 B2 O6 109.8(2) . . ?
O3 B2 O11 109.9(2) . 4_646 ?
O11 B2 O6 104.3(2) 4_646 . ?
O3 B3 O4 116.6(2) . . ?
O7 B3 O3 123.0(3) . . ?
O7 B3 O4 120.4(3) . . ?
O5 B4 O6 109.3(2) . . ?
O5 B4 O8 109.4(2) . . ?
O5 B4 O9 111.1(2) . . ?
O8 B4 O6 109.9(2) . . ?
O9 B4 O6 109.7(2) . . ?
O9 B4 O8 107.4(2) . . ?
O1 B5 O6 104.4(2) 4_545 . ?
O7 B5 O1 110.7(2) . 4_545 ?
O7 B5 O6 110.7(2) . . ?
O10 B5 O1 114.0(2) . 4_545 ?
O10 B5 O6 107.9(2) . . ?
O10 B5 O7 108.9(2) . . ?
O9 B6 Cd1 168.3(2) . . ?
O9 B6 O11 121.8(3) . . ?
O10 B6 Cd1 66.46(15) . . ?
O10 B6 O9 123.4(3) . . ?
O10 B6 O11 114.7(2) . . ?
O11 B6 Cd1 48.31(13) . . ?

_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_exp_2526
_audit_block_doi                 10.5517/ccdc.csd.cc246gzt
_database_code_depnum_ccdc_archive 'CCDC 1972436'
loop_
_audit_author_name
_audit_author_address
efef
;hh
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C6 H21 B6 Mn0.2 N3 Ni0.8 O13)'
_chemical_formula_sum            'C6 H21 B6 Mn0.20 N3 Ni0.80 O13'
_chemical_formula_weight         466.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   15.17730(10)
_cell_length_b                   15.17730(10)
_cell_length_c                   15.17730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3496.10(7)
_cell_formula_units_Z            7.99992
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7860
_cell_measurement_theta_min      4.0770
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1915
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.030
_diffrn_reflns_theta_min         5.047
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -49.00   0.50    0.05    --  -43.18 156.00-156.00   66
  2  ω     96.00 169.00   0.50    0.11    --  109.88 119.00  48.00  146
  3  ω   -109.00 -81.00   0.50    0.05    --  -43.18-125.00 -60.00   56
  4  ω   -114.00 -83.00   0.50    0.05    --  -43.18-127.00  78.00   62
  5  ω    -46.00 -16.00   0.50    0.11    --  -90.25 125.00  30.00   60
  6  ω     96.00 178.00   0.50    0.11    --  109.88 125.00-120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0486734000
_diffrn_orient_matrix_UB_12      -0.0707270000
_diffrn_orient_matrix_UB_13      0.0541214000
_diffrn_orient_matrix_UB_21      -0.0877193000
_diffrn_orient_matrix_UB_22      0.0270698000
_diffrn_orient_matrix_UB_23      -0.0433541000
_diffrn_orient_matrix_UB_31      0.0155737000
_diffrn_orient_matrix_UB_32      -0.0676517000
_diffrn_orient_matrix_UB_33      -0.0740449000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1122
_reflns_number_total             1204
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+2.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{Ni1, Mn1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ni1) = Uanis(Mn1)
4. Others
 Fixed Sof: Mn1(0.06667) Ni1(0.26667)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B)
5.b Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.26528(7) 0.88948(7) 0.34113(7) 0.0104(2) Uani 1 1 d . . . . .
O2 O 0.24180(6) 0.75820(6) 0.25820(6) 0.0080(3) Uani 1 3 d S T P . .
O3 O 0.38743(7) 0.79084(7) 0.31021(7) 0.0108(2) Uani 1 1 d . . . . .
O4 O 0.45661(7) 0.68238(7) 0.40018(7) 0.0121(2) Uani 1 1 d . . . . .
H4 H 0.500759 0.699880 0.374415 0.018 Uiso 1 1 calc GR . . . .
O5 O 0.30500(7) 0.67402(7) 0.37723(6) 0.0094(2) Uani 1 1 d . . . . .
N1 N 0.17540(9) 0.90081(9) 0.49808(9) 0.0161(3) Uani 1 1 d . . . . .
H1A H 0.1619(15) 0.9553(16) 0.5131(15) 0.027(6) Uiso 1 1 d . . . . .
H1B H 0.1501(16) 0.8657(16) 0.5377(16) 0.027(6) Uiso 1 1 d . . . . .
C1 C 0.27231(11) 0.88920(11) 0.49880(10) 0.0166(3) Uani 1 1 d . . . . .
H1C H 0.286711 0.827071 0.502980 0.020 Uiso 1 1 calc R . . . .
H1D H 0.297379 0.919043 0.549456 0.020 Uiso 1 1 calc R . . . .
C2 C 0.31049(10) 0.92738(10) 0.41448(10) 0.0141(3) Uani 1 1 d . . . . .
H2A H 0.303323 0.990889 0.414082 0.017 Uiso 1 1 calc R . . . .
H2B H 0.372910 0.914159 0.410842 0.017 Uiso 1 1 calc R . . . .
B1 B 0.30809(10) 0.83047(10) 0.27673(10) 0.0086(3) Uani 1 1 d . . . . .
B2 B 0.38309(11) 0.71761(11) 0.36128(10) 0.0099(3) Uani 1 1 d . . . . .
Mn1 Mn 0.12951(2) 0.87049(2) 0.37049(2) 0.00899(15) Uani 0.2 3 d S T P . 1
Ni1 Ni 0.12951(2) 0.87049(2) 0.37049(2) 0.00899(15) Uani 0.8 3 d S T P . 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
O1 C2 1.4286(17) . ?
O1 B1 1.4763(18) . ?
O1 Mn1 2.1280(11) . ?
O1 Ni1 2.1280(11) . ?
O2 B1 1.5148(16) 7_564 ?
O2 B1 1.5148(16) 10_655 ?
O2 B1 1.5148(16) . ?
O3 B1 1.4387(18) . ?
O3 B2 1.357(2) . ?
O4 H4 0.8200 . ?
O4 B2 1.371(2) . ?
O5 B1 1.4548(18) 7_564 ?
O5 B2 1.3787(19) . ?
N1 H1A 0.88(2) . ?
N1 H1B 0.89(3) . ?
N1 C1 1.481(2) . ?
N1 Mn1 2.1086(14) . ?
N1 Ni1 2.1086(14) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.520(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 O1 B1 123.28(11) . . ?
C2 O1 Mn1 110.88(9) . . ?
C2 O1 Ni1 110.88(9) . . ?
B1 O1 Mn1 118.86(9) . . ?
B1 O1 Ni1 118.86(9) . . ?
B1 O2 B1 118.03(4) 10_655 7_564 ?
B1 O2 B1 118.02(4) 10_655 . ?
B1 O2 B1 118.03(4) 7_564 . ?
B2 O3 B1 120.24(12) . . ?
B2 O4 H4 109.5 . . ?
B2 O5 B1 123.90(12) . 7_564 ?
H1A N1 H1B 107(2) . . ?
C1 N1 H1A 109.9(15) . . ?
C1 N1 H1B 110.6(15) . . ?
C1 N1 Mn1 107.99(9) . . ?
C1 N1 Ni1 107.99(9) . . ?
Mn1 N1 H1A 111.4(15) . . ?
Mn1 N1 H1B 110.3(15) . . ?
Ni1 N1 H1A 111.4(15) . . ?
Ni1 N1 H1B 110.3(15) . . ?
N1 C1 H1C 109.9 . . ?
N1 C1 H1D 109.9 . . ?
N1 C1 C2 109.08(13) . . ?
H1C C1 H1D 108.3 . . ?
C2 C1 H1C 109.9 . . ?
C2 C1 H1D 109.9 . . ?
O1 C2 C1 108.64(12) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O1 B1 O2 105.65(12) . . ?
O3 B1 O1 112.84(12) . . ?
O3 B1 O2 108.59(12) . . ?
O3 B1 O5 110.42(12) . 10_655 ?
O5 B1 O1 110.53(12) 10_655 . ?
O5 B1 O2 108.60(11) 10_655 . ?
O3 B2 O4 121.73(14) . . ?
O3 B2 O5 122.36(14) . . ?
O4 B2 O5 115.91(13) . . ?
O1 Mn1 O1 87.52(4) . 10_655 ?
O1 Mn1 O1 87.52(4) 10_655 7_564 ?
O1 Mn1 O1 87.52(4) . 7_564 ?
N1 Mn1 O1 91.02(5) 7_564 10_655 ?
N1 Mn1 O1 168.44(5) 7_564 . ?
N1 Mn1 O1 168.44(5) . 10_655 ?
N1 Mn1 O1 91.02(5) . 7_564 ?
N1 Mn1 O1 91.02(5) 10_655 . ?
N1 Mn1 O1 80.96(5) 10_655 10_655 ?
N1 Mn1 O1 80.96(5) 7_564 7_564 ?
N1 Mn1 O1 80.96(5) . . ?
N1 Mn1 O1 168.44(5) 10_655 7_564 ?
N1 Mn1 N1 100.08(5) . 10_655 ?
N1 Mn1 N1 100.08(5) 7_564 10_655 ?
N1 Mn1 N1 100.08(5) . 7_564 ?
O1 Ni1 O1 87.52(4) 10_655 7_564 ?
O1 Ni1 O1 87.52(4) . 10_655 ?
O1 Ni1 O1 87.52(4) . 7_564 ?
N1 Ni1 O1 91.02(5) 7_564 10_655 ?
N1 Ni1 O1 91.02(5) 10_655 . ?
N1 Ni1 O1 168.44(5) 7_564 . ?
N1 Ni1 O1 80.96(5) 10_655 10_655 ?
N1 Ni1 O1 168.44(5) 10_655 7_564 ?
N1 Ni1 O1 168.44(5) . 10_655 ?
N1 Ni1 O1 91.02(5) . 7_564 ?
N1 Ni1 O1 80.96(5) . . ?
N1 Ni1 O1 80.96(5) 7_564 7_564 ?
N1 Ni1 N1 100.08(5) . 7_564 ?
N1 Ni1 N1 100.08(5) . 10_655 ?
N1 Ni1 N1 100.08(5) 7_564 10_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O1 -52.97(16) . . . . ?
C2 O1 B1 O2 138.96(12) . . . . ?
C2 O1 B1 O3 20.46(19) . . . . ?
C2 O1 B1 O5 -103.74(15) . . . 10_655 ?
B1 O1 C2 C1 -113.72(15) . . . . ?
B1 O2 B1 O1 82.00(16) 10_655 . . . ?
B1 O2 B1 O1 -70.42(17) 7_564 . . . ?
B1 O2 B1 O3 -156.70(12) 10_655 . . . ?
B1 O2 B1 O3 50.9(2) 7_564 . . . ?
B1 O2 B1 O5 -36.6(2) 10_655 . . 10_655 ?
B1 O2 B1 O5 170.99(10) 7_564 . . 10_655 ?
B1 O3 B2 O4 -174.55(13) . . . . ?
B1 O3 B2 O5 5.5(2) . . . . ?
B1 O5 B2 O3 10.8(2) 7_564 . . . ?
B1 O5 B2 O4 -169.15(12) 7_564 . . . ?
B2 O3 B1 O1 82.93(16) . . . . ?
B2 O3 B1 O2 -33.85(17) . . . . ?
B2 O3 B1 O5 -152.82(12) . . . 10_655 ?
Mn1 O1 C2 C1 36.56(14) . . . . ?
Mn1 O1 B1 O2 -9.10(13) . . . . ?
Mn1 O1 B1 O3 -127.61(10) . . . . ?
Mn1 O1 B1 O5 108.19(11) . . . 10_655 ?
Mn1 N1 C1 C2 42.27(14) . . . . ?
Ni1 O1 C2 C1 36.56(14) . . . . ?
Ni1 O1 B1 O2 -9.10(13) . . . . ?
Ni1 O1 B1 O3 -127.61(10) . . . . ?
Ni1 O1 B1 O5 108.19(11) . . . 10_655 ?
Ni1 N1 C1 C2 42.27(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_mo_1119_4_0m
_database_code_depnum_ccdc_archive 'CCDC 1972408'
loop_
_audit_author_name
_audit_author_address
'He Yong'
;ffg
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 N12 Ni, 2(B5 H4 O10), 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H58 B10 N14 Ni O22'
_chemical_formula_weight         1133.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2593(8)
_cell_length_b                   20.6617(13)
_cell_length_c                   11.5629(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.115(2)
_cell_angle_gamma                90
_cell_volume                     2630.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0741 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.4022. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4116
_reflns_number_total             5398
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+1.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.067) H2(0.079) H3(0.075) H4AA(0.121) H4AB(0.121) H4AC(0.121)
 H4BD(0.121) H4BE(0.121) H4BF(0.121) H5(0.069) H6(0.128) H7(0.122) H8A(0.129)
 H8B(0.129) H8C(0.129) H9(0.074) H10(0.098) H11(0.092) H12A(0.139) H12B(0.139)
 H12C(0.139) H6A(0.093) H7A(0.086) H10A(0.1) H11A(0.12) H3AA(0.108) H0AA(0.193)
 H0AB(0.193) H0AC(0.193) H2AA(0.258) H2AB(0.258) H2AC(0.258) H2AD(0.2)
 H2AE(0.2) H2AF(0.2) H3AB(0.11) H0AD(0.2) H0AE(0.2) H0AF(0.2) H1A(0.068)
 H2A(0.082) H3A(0.08)
 Fixed X: Ni1(1) H1(1.11321) H2(0.79434) H3(0.77451) H4AA(0.96444)
 H4AB(1.06277) H4AC(1.08814) H4BD(0.96454) H4BE(1.07909) H4BF(1.07367)
 H5(0.73925) H6(0.57578) H7(0.79173) H8A(0.50787) H8B(0.43895) H8C(0.48201)
 H9(0.95316) H10(0.93144) H11(0.97104) H12A(0.99021) H12B(0.87674)
 H12C(0.86179) H6A(0.63115) H7A(0.61857) H10A(0.70746) H11A(0.288)
 H3AA(0.79166) H0AA(0.66691) H0AB(0.76915) H0AC(0.63845) H2AA(0.67363)
 H2AB(0.64902) H2AC(0.78007) H2AD(0.70989) H2AE(0.82327) H2AF(0.69274)
 H3AB(0.74731) H0AD(0.64862) H0AE(0.59474) H0AF(0.72081) H1A(1.1144)
 H2A(0.78736) H3A(0.77298)
 Fixed Y: Ni1(0.5) H1(0.5325) H2(0.59634) H3(0.55546) H4AA(0.60465)
 H4AB(0.55025) H4AC(0.61981) H4BD(0.59705) H4BE(0.55427) H4BF(0.62578)
 H5(0.55665) H6(0.40018) H7(0.39027) H8A(0.5596) H8B(0.50367) H8C(0.49421)
 H9(0.5907) H10(0.7463) H11(0.65319) H12A(0.72824) H12B(0.76014) H12C(0.69624)
 H6A(0.68749) H7A(0.6836) H10A(0.99844) H11A(0.8743) H3AA(0.28458)
 H0AA(0.36017) H0AB(0.37707) H0AC(0.35925) H2AA(0.26999) H2AB(0.21096)
 H2AC(0.22322) H2AD(0.35802) H2AE(0.32275) H2AF(0.30661) H3AB(0.17625)
 H0AD(0.3268) H0AE(0.25656) H0AF(0.27012) H1A(0.55311) H2A(0.55305) H3A(0.5174)
 Fixed Z: Ni1(0.5) H1(0.77936) H2(0.81935) H3(0.61891) H4AA(1.00103)
 H4AB(1.00814) H4AC(0.96484) H4BD(1.00737) H4BE(1.00543) H4BF(0.95929)
 H5(0.3444) H6(0.41714) H7(0.49904) H8A(0.28467) H8B(0.3345) H8C(0.21518)
 H9(0.26005) H10(0.44779) H11(0.58011) H12A(0.18479) H12B(0.22045)
 H12C(0.14567) H6A(0.20914) H7A(0.72104) H10A(0.54151) H11A(0.39819)
 H3AA(0.61496) H0AA(0.82752) H0AB(0.759) H0AC(0.68887) H2AA(0.90621)
 H2AB(0.81928) H2AC(0.89438) H2AD(0.71318) H2AE(0.68387) H2AF(0.61131)
 H3AB(0.79699) H0AD(0.86681) H0AE(0.85591) H0AF(0.93988) H1A(0.76803)
 H2A(0.83752) H3A(0.63491)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 1.000000 0.500000 0.500000 0.04538(14) Uani 1 2 d S T P . .
N1 N 0.9567(5) 0.5341(6) 0.6601(5) 0.0492(17) Uani 0.81(2) 1 d . . . A 1
N2 N 0.9741(5) 0.5687(16) 0.8428(11) 0.059(2) Uani 0.81(2) 1 d . . . A 1
N3 N 0.81308(16) 0.47965(9) 0.43379(17) 0.0508(4) Uani 1 1 d . . . . .
N4 N 0.61770(17) 0.48777(10) 0.35747(19) 0.0595(5) Uani 1 1 d . . . . .
N5 N 0.97038(17) 0.59710(9) 0.43410(18) 0.0536(5) Uani 1 1 d . . . . .
N6 N 0.93640(19) 0.68168(10) 0.3163(2) 0.0653(6) Uani 1 1 d . . . . .
C1 C 1.0311(6) 0.5430(10) 0.7636(8) 0.0558(15) Uani 0.81(2) 1 d . . . A 1
H1 H 1.113210 0.532495 0.779360 0.067 Uiso 0.81(2) 1 calc . . . A 1
C2 C 0.8557(4) 0.5782(5) 0.7871(4) 0.0659(14) Uani 0.81(2) 1 d . . . A 1
H2 H 0.794335 0.596342 0.819353 0.079 Uiso 0.81(2) 1 calc . . . A 1
C3 C 0.8460(4) 0.5560(5) 0.6764(4) 0.0626(14) Uani 0.81(2) 1 d . . . A 1
H3 H 0.774513 0.555456 0.618911 0.075 Uiso 0.81(2) 1 calc . . . A 1
C4 C 1.0269(3) 0.58746(16) 0.9647(2) 0.0809(8) Uani 1 1 d . . . . .
H4AA H 0.964440 0.604652 1.001026 0.121 Uiso 0.81(2) 1 calc . . . A 1
H4AB H 1.062768 0.550252 1.008136 0.121 Uiso 0.81(2) 1 calc . . . A 1
H4AC H 1.088142 0.619807 0.964841 0.121 Uiso 0.81(2) 1 calc . . . A 1
H4BD H 0.964542 0.597052 1.007373 0.121 Uiso 0.19(2) 1 calc . . . A 2
H4BE H 1.079091 0.554267 1.005426 0.121 Uiso 0.19(2) 1 calc . . . A 2
H4BF H 1.073666 0.625776 0.959293 0.121 Uiso 0.19(2) 1 calc . . . A 2
C5 C 0.7264(2) 0.51585(12) 0.3732(2) 0.0577(6) Uani 1 1 d . . . . .
H5 H 0.739249 0.556649 0.344399 0.069 Uiso 1 1 d . . . . .
C6 C 0.6350(3) 0.43077(17) 0.4118(4) 0.1056(13) Uani 1 1 d . . . . .
H6 H 0.575780 0.400180 0.417140 0.128 Uiso 1 1 d . . . . .
C7 C 0.7545(3) 0.42582(15) 0.4572(4) 0.1024(13) Uani 1 1 d . . . . .
H7 H 0.791730 0.390270 0.499040 0.122 Uiso 1 1 d . . . . .
C8 C 0.5018(3) 0.51356(16) 0.2923(3) 0.0858(9) Uani 1 1 d . . . . .
H8A H 0.507870 0.559600 0.284669 0.129 Uiso 1 1 d . . . . .
H8B H 0.438950 0.503670 0.334499 0.129 Uiso 1 1 d . . . . .
H8C H 0.482009 0.494209 0.215180 0.129 Uiso 1 1 d . . . . .
C9 C 0.9535(2) 0.61759(12) 0.3246(2) 0.0614(6) Uani 1 1 d . . . . .
H9 H 0.953160 0.590700 0.260050 0.074 Uiso 1 1 d . . . . .
C10 C 0.9412(3) 0.70360(13) 0.4259(3) 0.0821(9) Uani 1 1 d . . . . .
H10 H 0.931439 0.746300 0.447789 0.098 Uiso 1 1 d . . . . .
C11 C 0.9625(3) 0.65180(13) 0.4983(3) 0.0773(8) Uani 1 1 d . . . . .
H11 H 0.971040 0.653191 0.580110 0.092 Uiso 1 1 d . . . . .
C12 C 0.9146(3) 0.71973(16) 0.2075(3) 0.0930(11) Uani 1 1 d . . . . .
H12A H 0.990210 0.728241 0.184790 0.139 Uiso 1 1 d . . . . .
H12B H 0.876740 0.760140 0.220449 0.139 Uiso 1 1 d . . . . .
H12C H 0.861791 0.696240 0.145670 0.139 Uiso 1 1 d . . . . .
O2 O 0.69400(13) 0.85619(7) 0.48908(13) 0.0492(4) Uani 1 1 d . . . . .
O3 O 0.62257(15) 0.76149(7) 0.57025(12) 0.0503(4) Uani 1 1 d . . . . .
O4 O 0.61327(16) 0.66381(7) 0.46163(13) 0.0561(4) Uani 1 1 d . . . . .
O5 O 0.63616(14) 0.76368(7) 0.36471(12) 0.0492(4) Uani 1 1 d . . . . .
O6 O 0.63230(17) 0.66308(7) 0.26525(14) 0.0623(4) Uani 1 1 d . . . . .
H6A H 0.631150 0.687490 0.209140 0.093 Uiso 1 1 d . . . . .
O7 O 0.61351(16) 0.65996(7) 0.66316(13) 0.0572(4) Uani 1 1 d . . . . .
H7A H 0.618570 0.683600 0.721041 0.086 Uiso 1 1 d . . . . .
O8 O 0.48262(14) 0.82407(7) 0.42975(14) 0.0542(4) Uani 1 1 d . . . . .
O9 O 0.53483(16) 0.93078(8) 0.49531(17) 0.0670(5) Uani 1 1 d . . . . .
O10 O 0.74040(16) 0.96289(8) 0.55047(17) 0.0671(5) Uani 1 1 d . . . . .
H10A H 0.707459 0.998440 0.541510 0.100 Uiso 1 1 d . . . . .
O11 O 0.33241(16) 0.90520(9) 0.4214(2) 0.0802(6) Uani 1 1 d . . . . .
H11A H 0.288000 0.874300 0.398190 0.120 Uiso 1 1 d . . . . .
B1 B 0.6085(2) 0.80227(11) 0.4629(2) 0.0465(5) Uani 1 1 d . . . . .
B2 B 0.6164(2) 0.69639(12) 0.5666(2) 0.0453(5) Uani 1 1 d . . . . .
B3 B 0.6273(2) 0.69823(12) 0.3629(2) 0.0486(5) Uani 1 1 d . . . . .
B4 B 0.4510(3) 0.88481(13) 0.4483(3) 0.0562(6) Uani 1 1 d . . . . .
B5 B 0.6565(3) 0.91572(12) 0.5123(2) 0.0519(6) Uani 1 1 d . . . . .
O1 O 0.8107(14) 0.1986(7) 0.6721(14) 0.113(4) Uani 0.679(7) 1 d . . . B 1
N7 N 0.7336(13) 0.2827(4) 0.7607(11) 0.078(2) Uani 0.679(7) 1 d . . . B 1
C3AA C 0.7802(5) 0.2575(3) 0.6760(5) 0.0903(18) Uani 0.679(7) 1 d . . . B 1
H3AA H 0.791656 0.284576 0.614958 0.108 Uiso 0.679(7) 1 calc . . . B 1
C0AA C 0.6991(6) 0.3506(3) 0.7589(7) 0.129(3) Uani 0.679(7) 1 d . . . B 1
H0AA H 0.666912 0.360167 0.827524 0.193 Uiso 0.679(7) 1 calc . . . B 1
H0AB H 0.769147 0.377068 0.759000 0.193 Uiso 0.679(7) 1 calc . . . B 1
H0AC H 0.638452 0.359249 0.688875 0.193 Uiso 0.679(7) 1 calc . . . B 1
C2AA C 0.7069(10) 0.2436(5) 0.8525(9) 0.172(4) Uani 0.679(7) 1 d . . . B 1
H2AA H 0.673633 0.269991 0.906205 0.258 Uiso 0.679(7) 1 calc . . . B 1
H2AB H 0.649018 0.210962 0.819281 0.258 Uiso 0.679(7) 1 calc . . . B 1
H2AC H 0.780071 0.223219 0.894376 0.258 Uiso 0.679(7) 1 calc . . . B 1
C2AB C 0.7394(15) 0.3180(7) 0.6880(16) 0.133(5) Uani 0.321(7) 1 d . . . B 2
H2AD H 0.709889 0.358024 0.713177 0.200 Uiso 0.321(7) 1 calc . . . B 2
H2AE H 0.823273 0.322746 0.683865 0.200 Uiso 0.321(7) 1 calc . . . B 2
H2AF H 0.692736 0.306614 0.611307 0.200 Uiso 0.321(7) 1 calc . . . B 2
O1A O 0.822(3) 0.1995(15) 0.668(3) 0.098(7) Uani 0.321(7) 1 d . . . B 2
C3AB C 0.7640(10) 0.2104(6) 0.7505(11) 0.092(3) Uani 0.321(7) 1 d . . . B 2
H3AB H 0.747310 0.176252 0.796988 0.110 Uiso 0.321(7) 1 calc . . . B 2
N7A N 0.728(3) 0.2684(10) 0.770(3) 0.091(4) Uani 0.321(7) 1 d . . . B 2
C0AB C 0.6681(16) 0.2816(10) 0.8662(14) 0.133(5) Uani 0.321(7) 1 d . . . B 2
H0AD H 0.648618 0.326797 0.866808 0.200 Uiso 0.321(7) 1 calc . . . B 2
H0AE H 0.594740 0.256564 0.855906 0.200 Uiso 0.321(7) 1 calc . . . B 2
H0AF H 0.720811 0.270122 0.939878 0.200 Uiso 0.321(7) 1 calc . . . B 2
N1A N 0.959(2) 0.521(2) 0.668(2) 0.047(6) Uani 0.19(2) 1 d . . . A 2
N2A N 0.971(2) 0.565(7) 0.844(5) 0.064(14) Uani 0.19(2) 1 d . . . A 2
C1A C 1.031(2) 0.547(4) 0.761(3) 0.057(4) Uani 0.19(2) 1 d . . . A 2
H1A H 1.114396 0.553105 0.768028 0.068 Uiso 0.19(2) 1 calc . . . A 2
C2A C 0.8516(16) 0.5491(18) 0.7989(17) 0.068(4) Uani 0.19(2) 1 d . . . A 2
H2A H 0.787360 0.553046 0.837518 0.082 Uiso 0.19(2) 1 calc . . . A 2
C3A C 0.8445(17) 0.5270(18) 0.6888(17) 0.067(4) Uani 0.19(2) 1 d . . . A 2
H3A H 0.772976 0.517399 0.634914 0.080 Uiso 0.19(2) 1 calc . . . 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
Ni1 N1 2.131(4) . ?
Ni1 N1 2.131(4) 3_766 ?
Ni1 N3 2.1250(18) . ?
Ni1 N3 2.1250(18) 3_766 ?
Ni1 N5 2.1471(18) 3_766 ?
Ni1 N5 2.1471(18) . ?
Ni1 N1A 2.134(14) 3_766 ?
Ni1 N1A 2.134(14) . ?
N1 C1 1.322(7) . ?
N1 C3 1.376(5) . ?
N2 C1 1.334(7) . ?
N2 C2 1.368(11) . ?
N2 C4 1.462(5) . ?
N3 C5 1.310(3) . ?
N3 C7 1.349(3) . ?
N4 C5 1.332(3) . ?
N4 C6 1.329(4) . ?
N4 C8 1.464(3) . ?
N5 C9 1.310(3) . ?
N5 C11 1.365(3) . ?
N6 C9 1.339(3) . ?
N6 C10 1.336(4) . ?
N6 C12 1.461(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.342(4) . ?
C3 H3 0.9300 . ?
C4 H4AA 0.9600 . ?
C4 H4AB 0.9600 . ?
C4 H4AC 0.9600 . ?
C4 H4BD 0.9600 . ?
C4 H4BE 0.9600 . ?
C4 H4BF 0.9600 . ?
C4 N2A 1.477(14) . ?
C5 H5 0.929(2) . ?
C6 H6 0.930(3) . ?
C6 C7 1.341(4) . ?
C7 H7 0.930(3) . ?
C8 H8A 0.959(3) . ?
C8 H8B 0.962(3) . ?
C8 H8C 0.960(4) . ?
C9 H9 0.930(3) . ?
C10 H10 0.931(3) . ?
C10 C11 1.349(4) . ?
C11 H11 0.931(3) . ?
C12 H12A 0.958(4) . ?
C12 H12B 0.963(4) . ?
C12 H12C 0.960(3) . ?
O2 B1 1.462(3) . ?
O2 B5 1.345(3) . ?
O3 B1 1.481(3) . ?
O3 B2 1.347(3) . ?
O4 B2 1.382(3) . ?
O4 B3 1.382(3) . ?
O5 B1 1.473(3) . ?
O5 B3 1.356(3) . ?
O6 H6A 0.8197(15) . ?
O6 B3 1.354(3) . ?
O7 H7A 0.8208(15) . ?
O7 B2 1.353(3) . ?
O8 B1 1.460(3) . ?
O8 B4 1.334(3) . ?
O9 B4 1.369(3) . ?
O9 B5 1.379(3) . ?
O10 H10A 0.8195(17) . ?
O10 B5 1.364(3) . ?
O11 H11A 0.8206(19) . ?
O11 B4 1.372(3) . ?
O1 C3AA 1.269(14) . ?
N7 C3AA 1.312(8) . ?
N7 C0AA 1.455(8) . ?
N7 C2AA 1.416(12) . ?
C3AA H3AA 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C2AB H2AD 0.9600 . ?
C2AB H2AE 0.9600 . ?
C2AB H2AF 0.9600 . ?
C2AB N7A 1.42(2) . ?
O1A C3AB 1.280(19) . ?
C3AB H3AB 0.9300 . ?
C3AB N7A 1.299(15) . ?
N7A C0AB 1.444(17) . ?
C0AB H0AD 0.9600 . ?
C0AB H0AE 0.9600 . ?
C0AB H0AF 0.9600 . ?
N1A C1A 1.319(18) . ?
N1A C3A 1.371(16) . ?
N2A C1A 1.344(16) . ?
N2A C2A 1.37(2) . ?
C1A H1A 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.339(15) . ?
C3A H3A 0.9300 . ?

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
N1 Ni1 N1 180.0 . 3_766 ?
N1 Ni1 N5 87.3(4) . . ?
N1 Ni1 N5 92.7(4) . 3_766 ?
N1 Ni1 N5 87.3(4) 3_766 3_766 ?
N1 Ni1 N5 92.7(4) 3_766 . ?
N1 Ni1 N1A 172.1(17) . 3_766 ?
N1 Ni1 N1A 7.9(17) 3_766 3_766 ?
N3 Ni1 N1 89.35(16) 3_766 3_766 ?
N3 Ni1 N1 90.65(16) 3_766 . ?
N3 Ni1 N1 89.35(16) . . ?
N3 Ni1 N1 90.65(16) . 3_766 ?
N3 Ni1 N3 180.0 3_766 . ?
N3 Ni1 N5 90.65(7) 3_766 . ?
N3 Ni1 N5 90.64(7) . 3_766 ?
N3 Ni1 N5 89.35(7) . . ?
N3 Ni1 N5 89.35(7) 3_766 3_766 ?
N3 Ni1 N1A 89.0(7) 3_766 3_766 ?
N3 Ni1 N1A 89.0(7) . . ?
N3 Ni1 N1A 91.0(7) . 3_766 ?
N3 Ni1 N1A 91.0(7) 3_766 . ?
N5 Ni1 N5 180.0 3_766 . ?
N1A Ni1 N5 84.9(14) 3_766 . ?
N1A Ni1 N5 95.1(14) . . ?
N1A Ni1 N1A 180.0(12) 3_766 . ?
C1 N1 Ni1 128.0(4) . . ?
C1 N1 C3 104.5(4) . . ?
C3 N1 Ni1 127.4(4) . . ?
C1 N2 C2 107.2(5) . . ?
C1 N2 C4 127.6(8) . . ?
C2 N2 C4 125.1(7) . . ?
C5 N3 Ni1 130.55(16) . . ?
C5 N3 C7 103.7(2) . . ?
C7 N3 Ni1 125.44(18) . . ?
C5 N4 C8 127.3(2) . . ?
C6 N4 C5 106.4(2) . . ?
C6 N4 C8 126.3(2) . . ?
C9 N5 Ni1 128.69(17) . . ?
C9 N5 C11 104.2(2) . . ?
C11 N5 Ni1 127.11(17) . . ?
C9 N6 C12 126.1(3) . . ?
C10 N6 C9 106.9(2) . . ?
C10 N6 C12 126.9(3) . . ?
N1 C1 N2 111.9(7) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
N2 C2 H2 127.0 . . ?
C3 C2 N2 106.0(4) . . ?
C3 C2 H2 127.0 . . ?
N1 C3 H3 124.8 . . ?
C2 C3 N1 110.4(3) . . ?
C2 C3 H3 124.8 . . ?
N2 C4 H4AA 109.5 . . ?
N2 C4 H4AB 109.5 . . ?
N2 C4 H4AC 109.5 . . ?
H4AA C4 H4AB 109.5 . . ?
H4AA C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
H4BD C4 H4BE 109.5 . . ?
H4BD C4 H4BF 109.5 . . ?
H4BE C4 H4BF 109.5 . . ?
N2A C4 H4BD 109.5 . . ?
N2A C4 H4BE 109.5 . . ?
N2A C4 H4BF 109.5 . . ?
N3 C5 N4 112.6(2) . . ?
N3 C5 H5 123.7(2) . . ?
N4 C5 H5 123.6(2) . . ?
N4 C6 H6 126.7(3) . . ?
N4 C6 C7 106.8(2) . . ?
C7 C6 H6 126.6(3) . . ?
N3 C7 H7 124.7(3) . . ?
C6 C7 N3 110.5(3) . . ?
C6 C7 H7 124.8(3) . . ?
N4 C8 H8A 109.6(3) . . ?
N4 C8 H8B 109.4(3) . . ?
N4 C8 H8C 109.5(3) . . ?
H8A C8 H8B 109.4(3) . . ?
H8A C8 H8C 109.6(4) . . ?
H8B C8 H8C 109.3(3) . . ?
N5 C9 N6 112.2(2) . . ?
N5 C9 H9 123.9(2) . . ?
N6 C9 H9 123.9(3) . . ?
N6 C10 H10 126.6(3) . . ?
N6 C10 C11 106.6(2) . . ?
C11 C10 H10 126.8(3) . . ?
N5 C11 H11 125.0(3) . . ?
C10 C11 N5 110.0(3) . . ?
C10 C11 H11 125.0(3) . . ?
N6 C12 H12A 109.6(3) . . ?
N6 C12 H12B 109.4(3) . . ?
N6 C12 H12C 109.6(3) . . ?
H12A C12 H12B 109.3(3) . . ?
H12A C12 H12C 109.6(4) . . ?
H12B C12 H12C 109.2(3) . . ?
B5 O2 B1 121.18(19) . . ?
B2 O3 B1 123.10(17) . . ?
B3 O4 B2 119.25(17) . . ?
B3 O5 B1 121.64(17) . . ?
B3 O6 H6A 109.48(18) . . ?
B2 O7 H7A 109.40(17) . . ?
B4 O8 B1 121.70(19) . . ?
B4 O9 B5 118.84(19) . . ?
B5 O10 H10A 109.6(2) . . ?
B4 O11 H11A 109.4(2) . . ?
O2 B1 O3 108.10(18) . . ?
O2 B1 O5 109.60(18) . . ?
O5 B1 O3 109.60(17) . . ?
O8 B1 O2 112.33(17) . . ?
O8 B1 O3 108.83(18) . . ?
O8 B1 O5 108.35(18) . . ?
O3 B2 O4 120.38(19) . . ?
O3 B2 O7 122.7(2) . . ?
O7 B2 O4 116.95(19) . . ?
O5 B3 O4 121.4(2) . . ?
O6 B3 O4 116.4(2) . . ?
O6 B3 O5 122.1(2) . . ?
O8 B4 O9 122.1(2) . . ?
O8 B4 O11 122.2(2) . . ?
O9 B4 O11 115.8(2) . . ?
O2 B5 O9 121.5(2) . . ?
O2 B5 O10 119.5(2) . . ?
O10 B5 O9 119.0(2) . . ?
C3AA N7 C0AA 121.2(8) . . ?
C3AA N7 C2AA 121.0(7) . . ?
C2AA N7 C0AA 117.6(7) . . ?
O1 C3AA N7 124.0(9) . . ?
O1 C3AA H3AA 118.0 . . ?
N7 C3AA H3AA 118.0 . . ?
N7 C0AA H0AA 109.5 . . ?
N7 C0AA H0AB 109.5 . . ?
N7 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N7 C2AA H2AA 109.5 . . ?
N7 C2AA H2AB 109.5 . . ?
N7 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
H2AD C2AB H2AE 109.5 . . ?
H2AD C2AB H2AF 109.5 . . ?
H2AE C2AB H2AF 109.5 . . ?
N7A C2AB H2AD 109.5 . . ?
N7A C2AB H2AE 109.5 . . ?
N7A C2AB H2AF 109.5 . . ?
O1A C3AB H3AB 119.5 . . ?
O1A C3AB N7A 121.1(19) . . ?
N7A C3AB H3AB 119.5 . . ?
C2AB N7A C0AB 120.1(16) . . ?
C3AB N7A C2AB 118.3(15) . . ?
C3AB N7A C0AB 121(2) . . ?
N7A C0AB H0AD 109.5 . . ?
N7A C0AB H0AE 109.5 . . ?
N7A C0AB H0AF 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?
C1A N1A Ni1 127.8(19) . . ?
C1A N1A C3A 105.1(14) . . ?
C3A N1A Ni1 124.5(15) . . ?
C1A N2A C4 125.3(17) . . ?
C1A N2A C2A 105.3(16) . . ?
C2A N2A C4 129(2) . . ?
N1A C1A N2A 112.2(18) . . ?
N1A C1A H1A 123.9 . . ?
N2A C1A H1A 123.9 . . ?
N2A C2A H2A 126.1 . . ?
C3A C2A N2A 107.8(13) . . ?
C3A C2A H2A 126.1 . . ?
N1A C3A H3A 125.5 . . ?
C2A C3A N1A 109.0(13) . . ?
C2A C3A H3A 125.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 N2 176.2(18) . . . . ?
Ni1 N1 C3 C2 -175.2(6) . . . . ?
Ni1 N3 C5 N4 -174.00(16) . . . . ?
Ni1 N3 C7 C6 173.8(3) . . . . ?
Ni1 N5 C9 N6 179.26(16) . . . . ?
Ni1 N5 C11 C10 -178.8(2) . . . . ?
Ni1 N1A C1A N2A 168(8) . . . . ?
Ni1 N1A C3A C2A -171(3) . . . . ?
N2 C2 C3 N1 -1.5(16) . . . . ?
N4 C6 C7 N3 0.9(5) . . . . ?
N6 C10 C11 N5 -0.4(4) . . . . ?
C1 N1 C3 C2 0.9(13) . . . . ?
C1 N2 C2 C3 2(3) . . . . ?
C2 N2 C1 N1 -1(3) . . . . ?
C3 N1 C1 N2 0(2) . . . . ?
C4 N2 C1 N1 -178(2) . . . . ?
C4 N2 C2 C3 178(2) . . . . ?
C4 N2A C1A N1A 171(10) . . . . ?
C4 N2A C2A C3A -176(11) . . . . ?
C5 N3 C7 C6 -0.5(5) . . . . ?
C5 N4 C6 C7 -0.9(5) . . . . ?
C6 N4 C5 N3 0.7(4) . . . . ?
C7 N3 C5 N4 -0.1(3) . . . . ?
C8 N4 C5 N3 -178.6(3) . . . . ?
C8 N4 C6 C7 178.4(3) . . . . ?
C9 N5 C11 C10 0.0(4) . . . . ?
C9 N6 C10 C11 0.7(4) . . . . ?
C10 N6 C9 N5 -0.7(3) . . . . ?
C11 N5 C9 N6 0.4(3) . . . . ?
C12 N6 C9 N5 -179.7(2) . . . . ?
C12 N6 C10 C11 179.7(3) . . . . ?
B1 O2 B5 O9 -9.8(3) . . . . ?
B1 O2 B5 O10 172.0(2) . . . . ?
B1 O3 B2 O4 9.1(3) . . . . ?
B1 O3 B2 O7 -171.2(2) . . . . ?
B1 O5 B3 O4 -11.8(3) . . . . ?
B1 O5 B3 O6 168.7(2) . . . . ?
B1 O8 B4 O9 2.5(4) . . . . ?
B1 O8 B4 O11 -177.6(2) . . . . ?
B2 O3 B1 O2 -141.7(2) . . . . ?
B2 O3 B1 O5 -22.3(3) . . . . ?
B2 O3 B1 O8 96.0(2) . . . . ?
B2 O4 B3 O5 -4.3(3) . . . . ?
B2 O4 B3 O6 175.3(2) . . . . ?
B3 O4 B2 O3 5.7(3) . . . . ?
B3 O4 B2 O7 -174.1(2) . . . . ?
B3 O5 B1 O2 141.9(2) . . . . ?
B3 O5 B1 O3 23.4(3) . . . . ?
B3 O5 B1 O8 -95.2(2) . . . . ?
B4 O8 B1 O2 -14.1(3) . . . . ?
B4 O8 B1 O3 105.6(2) . . . . ?
B4 O8 B1 O5 -135.3(2) . . . . ?
B4 O9 B5 O2 -3.3(4) . . . . ?
B4 O9 B5 O10 175.0(2) . . . . ?
B5 O2 B1 O3 -102.4(2) . . . . ?
B5 O2 B1 O5 138.1(2) . . . . ?
B5 O2 B1 O8 17.6(3) . . . . ?
B5 O9 B4 O8 7.0(4) . . . . ?
B5 O9 B4 O11 -172.9(2) . . . . ?
C0AA N7 C3AA O1 -179.2(13) . . . . ?
C2AA N7 C3AA O1 -4(2) . . . . ?
O1A C3AB N7A C2AB 9(5) . . . . ?
O1A C3AB N7A C0AB -177(3) . . . . ?
N2A C2A C3A N1A 7(7) . . . . ?
C1A N1A C3A C2A -8(6) . . . . ?
C1A N2A C2A C3A -4(11) . . . . ?
C2A N2A C1A N1A -1(13) . . . . ?
C3A N1A C1A N2A 6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
