# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

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# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# 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 
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data_c2m
_database_code_depnum_ccdc_archive 'CCDC 1857107'
_audit_update_record             
;
2018-07-20 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        Ni2(ndc)2dabco
_chemical_name_common            DUT-8(Ni)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 N2 Ni2 O8'
_chemical_formula_weight         657.93

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'

_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                   18.576(3)
_cell_length_b                   18.408(2)
_cell_length_c                   9.3574(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.545(9)
_cell_angle_gamma                90
_cell_volume                     3172.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.689
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.952
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15439
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         26.914
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3538
_reflns_number_gt                2730
_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-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1681P)²+5.2917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3538
_refine_ls_number_parameters     127
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2809
_refine_ls_wR_factor_gt          0.2625
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.148
_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
Ni1 Ni 0.50048(5) 0.500000 0.64140(9) 0.0168(4) Uani 1 2 d S T P . .
N1 N 0.4989(3) 0.500000 0.8916(9) 0.0294(19) Uani 1 2 d S T P . .
O1 O 0.4242(2) 0.4239(2) 0.6002(5) 0.0421(10) Uani 1 1 d . . . . .
O2 O 0.4233(2) 0.4241(2) 0.3581(5) 0.0452(11) Uani 1 1 d . . . . .
C3 C 0.3184(4) 0.3175(3) 0.5801(7) 0.0456(16) Uani 1 1 d . . . . .
H31 H 0.336783 0.335401 0.670490 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4015(3) 0.4019(3) 0.4746(6) 0.0321(11) Uani 1 1 d . . . . .
C4 C 0.2644(4) 0.2633(3) 0.5682(6) 0.0453(16) Uani 1 1 d . . . . .
C2 C 0.3441(3) 0.3440(3) 0.4596(7) 0.0415(14) Uani 1 1 d . . . . .
C6 C 0.1839(4) 0.1822(4) 0.6796(8) 0.062(2) Uani 1 1 d . . . . .
H61 H 0.166669 0.163389 0.760780 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2357(5) 0.2344(5) 0.6944(8) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.252971 0.252052 0.785574 0.090 Uiso 1 1 calc R U . . .
C7 C 0.4241(15) 0.500000 0.899(3) 0.056(7) Uani 0.375 2 d S TU P . .
H71 H 0.400779 0.457280 0.855448 0.068 Uiso 0.1875 1 d R U P . .
H72 H 0.400779 0.542720 0.855448 0.068 Uiso 0.1875 1 d R U P . .
C8 C 0.5751(13) 0.500000 0.939(2) 0.056(6) Uani 0.375 2 d S TU P . .
H81 H 0.597929 0.542600 0.905595 0.068 Uiso 0.1875 1 d R U P . .
H82 H 0.597929 0.457400 0.905595 0.068 Uiso 0.1875 1 d R U P . .
C9 C 0.4970(19) 0.4247(9) 0.9165(15) 0.053(4) Uani 0.375 1 d . U P . .
H91 H 0.537312 0.400285 0.882875 0.064 Uiso 0.375 1 d R U P . .
H92 H 0.452283 0.403055 0.873035 0.064 Uiso 0.375 1 d R U P . .
C10 C 0.4421(13) 0.4534(14) 0.9019(17) 0.055(5) Uani 0.375 1 d . U P . .
H101 H 0.451517 0.407920 0.857383 0.066 Uiso 0.375 1 d R U P . .
H102 H 0.395087 0.471270 0.861713 0.066 Uiso 0.375 1 d R U P . .
C11 C 0.5499(14) 0.4445(15) 0.9288(16) 0.059(5) Uani 0.375 1 d . U P . .
H111 H 0.595442 0.453026 0.893108 0.070 Uiso 0.375 1 d R U P . .
H112 H 0.531012 0.398006 0.895558 0.070 Uiso 0.375 1 d R U 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
NI1 O2 1.989(4) 5_666 ?
NI1 O2 1.989(4) 2_656 ?
NI1 O1 1.994(4) 6_565 ?
NI1 O1 1.994(4) . ?
NI1 N1 2.345(8) . ?
NI1 NI1 2.6440(16) 5_666 ?
N1 C10 1.373(19) 6_565 ?
N1 C10 1.373(19) . ?
N1 C7 1.40(3) . ?
N1 C11 1.41(2) . ?
N1 C11 1.41(2) 6_565 ?
N1 C9 1.406(17) . ?
N1 C9 1.406(17) 6_565 ?
N1 C8 1.43(2) . ?
O1 C1 1.262(7) . ?
O2 C1 1.279(7) . ?
O2 NI1 1.989(4) 5_666 ?
C3 C2 1.370(9) . ?
C3 C4 1.408(7) . ?
C3 H3A 0.9300 . ?
C1 C2 1.502(7) . ?
C4 C4 1.406(11) 7_556 ?
C4 C5 1.458(10) . ?
C2 C6 1.422(9) 7_556 ?
C6 C5 1.353(9) . ?
C6 C2 1.422(9) 7_556 ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C10 0.92(3) 6_565 ?
C7 C10 0.92(3) . ?
C7 C8 1.52(3) 5_667 ?
C7 C11 1.92(3) 5_667 ?
C7 C11 1.92(3) 2_657 ?
C7 C9 1.93(3) . ?
C7 C9 1.93(3) 6_565 ?
C7 H7A 0.9616 . ?
C7 H7B 0.9616 . ?
C7 H10B 0.8010 . ?
C8 C11 1.12(3) 6_565 ?
C8 C11 1.12(3) . ?
C8 C7 1.52(3) 5_667 ?
C8 C10 1.79(3) 5_667 ?
C8 C10 1.79(3) 2_657 ?
C8 C9 2.00(3) . ?
C8 C9 2.00(3) 6_565 ?
C8 H8A 0.9615 . ?
C8 H8B 0.9615 . ?
C8 H11A 1.0554 . ?
C9 C11 1.04(3) . ?
C9 C10 1.14(3) . ?
C9 C9 1.55(3) 2_657 ?
C9 C11 1.82(3) 2_657 ?
C9 C10 1.99(3) 2_657 ?
C9 H9A 0.9616 . ?
C9 H9B 0.9617 . ?
C9 H10A 0.9959 . ?
C9 H11B 0.8442 . ?
C10 C11 1.58(2) 2_657 ?
C10 C10 1.72(5) 6_565 ?
C10 C8 1.79(3) 5_667 ?
C10 C9 1.99(3) 2_657 ?
C10 C11 1.99(3) . ?
C10 H7A 0.8334 . ?
C10 H9B 0.9906 . ?
C10 H10A 0.9615 . ?
C10 H10B 0.9617 . ?
C11 C10 1.58(2) 2_657 ?
C11 C9 1.82(3) 2_657 ?
C11 C7 1.92(3) 5_667 ?
C11 H8B 0.9741 . ?
C11 H9A 0.9358 . ?
C11 H11A 0.9615 . ?
C11 H11B 0.9614 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 NI1 O2 89.2(3) 5_666 2_656 ?
O2 NI1 O1 89.7(2) 5_666 6_565 ?
O2 NI1 O1 169.04(17) 2_656 6_565 ?
O2 NI1 O1 169.04(17) 5_666 . ?
O2 NI1 O1 89.7(2) 2_656 . ?
O1 NI1 O1 89.3(3) 6_565 . ?
O2 NI1 N1 95.74(18) 5_666 . ?
O2 NI1 N1 95.74(18) 2_656 . ?
O1 NI1 N1 95.22(17) 6_565 . ?
O1 NI1 N1 95.22(17) . . ?
O2 NI1 NI1 85.04(14) 5_666 5_666 ?
O2 NI1 NI1 85.04(14) 2_656 5_666 ?
O1 NI1 NI1 84.00(13) 6_565 5_666 ?
O1 NI1 NI1 84.00(13) . 5_666 ?
N1 NI1 NI1 178.90(15) . 5_666 ?
C10 N1 C10 77(2) 6_565 . ?
C10 N1 C7 38.7(12) 6_565 . ?
C10 N1 C7 38.7(12) . . ?
C10 N1 C11 159.4(13) 6_565 . ?
C10 N1 C11 91.6(15) . . ?
C7 N1 C11 129.0(14) . . ?
C10 N1 C11 91.6(15) 6_565 6_565 ?
C10 N1 C11 159.4(13) . 6_565 ?
C7 N1 C11 129.0(13) . 6_565 ?
C11 N1 C11 93(3) . 6_565 ?
C10 N1 C9 125(2) 6_565 . ?
C10 N1 C9 48.4(14) . . ?
C7 N1 C9 86.9(15) . . ?
C11 N1 C9 43.5(14) . . ?
C11 N1 C9 135(2) 6_565 . ?
C10 N1 C9 48.4(14) 6_565 6_565 ?
C10 N1 C9 125(2) . 6_565 ?
C7 N1 C9 86.9(15) . 6_565 ?
C11 N1 C9 135(2) . 6_565 ?
C11 N1 C9 43.5(14) 6_565 6_565 ?
C9 N1 C9 160.3(13) . 6_565 ?
C10 N1 C8 136.0(13) 6_565 . ?
C10 N1 C8 136.0(13) . . ?
C7 N1 C8 159.4(15) . . ?
C11 N1 C8 46.7(13) . . ?
C11 N1 C8 46.7(13) 6_565 . ?
C9 N1 C8 89.7(14) . . ?
C9 N1 C8 89.7(14) 6_565 . ?
C10 N1 NI1 100.4(7) 6_565 . ?
C10 N1 NI1 100.4(7) . . ?
C7 N1 NI1 101.0(13) . . ?
C11 N1 NI1 98.7(7) . . ?
C11 N1 NI1 98.7(7) 6_565 . ?
C9 N1 NI1 99.7(6) . . ?
C9 N1 NI1 99.7(6) 6_565 . ?
C8 N1 NI1 99.5(10) . . ?
C1 O1 NI1 123.2(4) . . ?
C1 O2 NI1 121.8(4) . 5_666 ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
O1 C1 O2 126.0(5) . . ?
O1 C1 C2 117.4(5) . . ?
O2 C1 C2 116.6(5) . . ?
C4 C4 C3 120.1(7) 7_556 . ?
C4 C4 C5 118.1(6) 7_556 . ?
C3 C4 C5 121.8(6) . . ?
C3 C2 C6 120.5(5) . 7_556 ?
C3 C2 C1 119.7(5) . . ?
C6 C2 C1 119.8(5) 7_556 . ?
C5 C6 C2 120.3(6) . 7_556 ?
C5 C6 H6A 119.9 . . ?
C2 C6 H6A 119.9 7_556 . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C10 C7 C10 138(5) 6_565 . ?
C10 C7 N1 69(2) 6_565 . ?
C10 C7 N1 69(2) . . ?
C10 C7 C8 91(2) 6_565 5_667 ?
C10 C7 C8 91(2) . 5_667 ?
N1 C7 C8 100(2) . 5_667 ?
C10 C7 C11 55(2) 6_565 5_667 ?
C10 C7 C11 115(3) . 5_667 ?
N1 C7 C11 84.2(15) . 5_667 ?
C8 C7 C11 35.8(10) 5_667 5_667 ?
C10 C7 C11 115(3) 6_565 2_657 ?
C10 C7 C11 55(2) . 2_657 ?
N1 C7 C11 84.2(15) . 2_657 ?
C8 C7 C11 35.8(10) 5_667 2_657 ?
C11 C7 C11 64.4(17) 5_667 2_657 ?
C10 C7 C9 115(3) 6_565 . ?
C10 C7 C9 23.0(19) . . ?
N1 C7 C9 46.7(10) . . ?
C8 C7 C9 90.0(14) 5_667 . ?
C11 C7 C9 102.4(15) 5_667 . ?
C11 C7 C9 56.6(12) 2_657 . ?
C10 C7 C9 23.0(19) 6_565 6_565 ?
C10 C7 C9 115(3) . 6_565 ?
N1 C7 C9 46.7(10) . 6_565 ?
C8 C7 C9 90.0(14) 5_667 6_565 ?
C11 C7 C9 56.6(12) 5_667 6_565 ?
C11 C7 C9 102.4(15) 2_657 6_565 ?
C9 C7 C9 92(2) . 6_565 ?
C10 C7 H7A 156.6 6_565 . ?
C10 C7 H7A 52.5 . . ?
N1 C7 H7A 112.0 . . ?
C8 C7 H7A 111.5 5_667 . ?
C11 C7 H7A 147.2 5_667 . ?
C11 C7 H7A 88.2 2_657 . ?
C9 C7 H7A 73.8 . . ?
C9 C7 H7A 153.6 6_565 . ?
C10 C7 H7B 52.5 6_565 . ?
C10 C7 H7B 156.6 . . ?
N1 C7 H7B 112.0 . . ?
C8 C7 H7B 111.5 5_667 . ?
C11 C7 H7B 88.2 5_667 . ?
C11 C7 H7B 147.2 2_657 . ?
C9 C7 H7B 153.6 . . ?
C9 C7 H7B 73.8 6_565 . ?
H7A C7 H7B 109.7 . . ?
C10 C7 H10B 148.2 6_565 . ?
C10 C7 H10B 67.6 . . ?
N1 C7 H10B 126.5 . . ?
C8 C7 H10B 110.6 5_667 . ?
C11 C7 H10B 142.9 5_667 . ?
C11 C7 H10B 95.4 2_657 . ?
C9 C7 H10B 89.3 . . ?
C9 C7 H10B 159.4 6_565 . ?
H7A C7 H10B 15.6 . . ?
H7B C7 H10B 96.7 . . ?
C11 C8 C11 131(3) 6_565 . ?
C11 C8 N1 65.7(17) 6_565 . ?
C11 C8 N1 65.7(17) . . ?
C11 C8 C7 91.8(16) 6_565 5_667 ?
C11 C8 C7 91.8(16) . 5_667 ?
N1 C8 C7 101(2) . 5_667 ?
C11 C8 C10 60.9(14) 6_565 5_667 ?
C11 C8 C10 113(2) . 5_667 ?
N1 C8 C10 88.8(14) . 5_667 ?
C7 C8 C10 31.0(10) 5_667 5_667 ?
C11 C8 C10 113(2) 6_565 2_657 ?
C11 C8 C10 60.9(14) . 2_657 ?
N1 C8 C10 88.8(14) . 2_657 ?
C7 C8 C10 31.0(10) 5_667 2_657 ?
C10 C8 C10 57.4(16) 5_667 2_657 ?
C11 C8 C9 109(2) 6_565 . ?
C11 C8 C9 21.7(14) . . ?
N1 C8 C9 44.7(9) . . ?
C7 C8 C9 90.9(14) 5_667 . ?
C10 C8 C9 102.3(13) 5_667 . ?
C10 C8 C9 63.0(12) 2_657 . ?
C11 C8 C9 21.7(15) 6_565 6_565 ?
C11 C8 C9 109(2) . 6_565 ?
N1 C8 C9 44.7(9) . 6_565 ?
C7 C8 C9 90.9(14) 5_667 6_565 ?
C10 C8 C9 63.0(11) 5_667 6_565 ?
C10 C8 C9 102.3(13) 2_657 6_565 ?
C9 C8 C9 87.8(18) . 6_565 ?
C11 C8 H8A 55.1 6_565 . ?
C11 C8 H8A 155.9 . . ?
N1 C8 H8A 111.2 . . ?
C7 C8 H8A 112.0 5_667 . ?
C10 C8 H8A 90.7 5_667 . ?
C10 C8 H8A 142.7 2_657 . ?
C9 C8 H8A 151.3 . . ?
C9 C8 H8A 75.3 6_565 . ?
C11 C8 H8B 155.9 6_565 . ?
C11 C8 H8B 55.1 . . ?
N1 C8 H8B 111.2 . . ?
C7 C8 H8B 112.0 5_667 . ?
C10 C8 H8B 142.7 5_667 . ?
C10 C8 H8B 90.7 2_657 . ?
C9 C8 H8B 75.3 . . ?
C9 C8 H8B 151.3 6_565 . ?
H8A C8 H8B 109.3 . . ?
C11 C8 H11A 151.6 6_565 . ?
C11 C8 H11A 52.3 . . ?
N1 C8 H11A 105.6 . . ?
C7 C8 H11A 116.6 5_667 . ?
C10 C8 H11A 147.5 5_667 . ?
C10 C8 H11A 93.2 2_657 . ?
C9 C8 H11A 71.5 . . ?
C9 C8 H11A 145.1 6_565 . ?
H8A C8 H11A 110.0 . . ?
H8B C8 H11A 6.2 . . ?
C11 C9 C10 132(2) . . ?
C11 C9 N1 68.3(16) . . ?
C10 C9 N1 64.3(14) . . ?
C11 C9 C9 87(3) . 2_657 ?
C10 C9 C9 94(3) . 2_657 ?
N1 C9 C9 99.6(6) . 2_657 ?
C11 C9 C11 112.7(17) . 2_657 ?
C10 C9 C11 59.3(18) . 2_657 ?
N1 C9 C11 87.7(15) . 2_657 ?
C9 C9 C11 34.8(14) 2_657 2_657 ?
C11 C9 C7 113.6(19) . . ?
C10 C9 C7 18.4(14) . . ?
N1 C9 C7 46.4(11) . . ?
C9 C9 C7 92(2) 2_657 . ?
C11 C9 C7 61.4(17) 2_657 . ?
C11 C9 C10 52.3(15) . 2_657 ?
C10 C9 C10 112.3(16) . 2_657 ?
N1 C9 C10 81.7(13) . 2_657 ?
C9 C9 C10 35.0(15) 2_657 2_657 ?
C11 C9 C10 62.9(9) 2_657 2_657 ?
C7 C9 C10 101.4(12) . 2_657 ?
C11 C9 C8 23.5(15) . . ?
C10 C9 C8 108.5(16) . . ?
N1 C9 C8 45.6(10) . . ?
C9 C9 C8 87(2) 2_657 . ?
C11 C9 C8 101.3(12) 2_657 . ?
C7 C9 C8 90.2(10) . . ?
C10 C9 C8 53.3(13) 2_657 . ?
C11 C9 H9A 55.5 . . ?
C10 C9 H9A 154.2 . . ?
N1 C9 H9A 111.7 . . ?
C9 C9 H9A 111.9 2_657 . ?
C11 C9 H9A 145.9 2_657 . ?
C7 C9 H9A 151.2 . . ?
C10 C9 H9A 91.3 2_657 . ?
C8 C9 H9A 76.8 . . ?
C11 C9 H9B 160.5 . . ?
C10 C9 H9B 55.4 . . ?
N1 C9 H9B 112.2 . . ?
C9 C9 H9B 111.7 2_657 . ?
C11 C9 H9B 86.7 2_657 . ?
C7 C9 H9B 72.8 . . ?
C10 C9 H9B 146.7 2_657 . ?
C8 C9 H9B 155.1 . . ?
H9A C9 H9B 109.5 . . ?
C11 C9 H10A 152.9 . . ?
C10 C9 H10A 53.0 . . ?
N1 C9 H10A 104.6 . . ?
C9 C9 H10A 120.2 2_657 . ?
C11 C9 H10A 92.5 2_657 . ?
C7 C9 H10A 69.0 . . ?
C10 C9 H10A 154.7 2_657 . ?
C8 C9 H10A 145.6 . . ?
H9A C9 H10A 108.3 . . ?
H9B C9 H10A 9.8 . . ?
C11 C9 H11B 60.3 . . ?
C10 C9 H11B 158.0 . . ?
N1 C9 H11B 120.0 . . ?
C9 C9 H11B 106.0 2_657 . ?
C11 C9 H11B 138.7 2_657 . ?
C7 C9 H11B 159.6 . . ?
C10 C9 H11B 89.6 2_657 . ?
C8 C9 H11B 82.7 . . ?
H9A C9 H11B 8.9 . . ?
H9B C9 H11B 106.9 . . ?
H10A C9 H11B 107.2 . . ?
C7 C10 C9 139(3) . . ?
C7 C10 N1 72(2) . . ?
C9 C10 N1 67.3(14) . . ?
C7 C10 C11 97(3) . 2_657 ?
C9 C10 C11 82(2) . 2_657 ?
N1 C10 C11 99.4(14) . 2_657 ?
C7 C10 C10 21(2) . 6_565 ?
C9 C10 C10 117.5(16) . 6_565 ?
N1 C10 C10 51.3(12) . 6_565 ?
C11 C10 C10 95.9(15) 2_657 6_565 ?
C7 C10 C8 58(2) . 5_667 ?
C9 C10 C8 112.2(16) . 5_667 ?
N1 C10 C8 89.0(12) . 5_667 ?
C11 C10 C8 38.3(13) 2_657 5_667 ?
C10 C10 C8 61.3(8) 6_565 5_667 ?
C7 C10 C9 116(3) . 2_657 ?
C9 C10 C9 51.3(16) . 2_657 ?
N1 C10 C9 82.5(15) . 2_657 ?
C11 C10 C9 31.4(11) 2_657 2_657 ?
C10 C10 C9 105.4(8) 6_565 2_657 ?
C8 C10 C9 63.7(10) 5_667 2_657 ?
C7 C10 C11 116(3) . . ?
C9 C10 C11 22.9(13) . . ?
N1 C10 C11 44.8(10) . . ?
C11 C10 C11 84.5(17) 2_657 . ?
C10 C10 C11 94.7(12) 6_565 . ?
C8 C10 C11 102.8(13) 5_667 . ?
C9 C10 C11 54.5(14) 2_657 . ?
C7 C10 H7A 66.3 . . ?
C9 C10 H7A 148.1 . . ?
N1 C10 H7A 124.9 . . ?
C11 C10 H7A 119.4 2_657 . ?
C10 C10 H7A 85.1 6_565 . ?
C8 C10 H7A 98.1 5_667 . ?
C9 C10 H7A 148.4 2_657 . ?
C11 C10 H7A 156.0 . . ?
C7 C10 H9B 161.1 . . ?
C9 C10 H9B 53.1 . . ?
N1 C10 H9B 112.9 . . ?
C11 C10 H9B 100.4 2_657 . ?
C10 C10 H9B 159.3 6_565 . ?
C8 C10 H9B 137.7 5_667 . ?
C9 C10 H9B 82.9 2_657 . ?
C11 C10 H9B 74.5 . . ?
H7A C10 H9B 97.7 . . ?
C7 C10 H10A 152.2 . . ?
C9 C10 H10A 55.8 . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10A 110.3 2_657 . ?
C10 C10 H10A 150.5 6_565 . ?
C8 C10 H10A 147.5 5_667 . ?
C9 C10 H10A 91.4 2_657 . ?
C11 C10 H10A 75.2 . . ?
H7A C10 H10A 93.2 . . ?
H9B C10 H10A 9.9 . . ?
C7 C10 H10B 50.3 . . ?
C9 C10 H10B 163.0 . . ?
N1 C10 H10B 115.1 . . ?
C11 C10 H10B 112.9 2_657 . ?
C10 C10 H10B 70.0 6_565 . ?
C8 C10 H10B 84.8 5_667 . ?
C9 C10 H10B 144.3 2_657 . ?
C11 C10 H10B 157.3 . . ?
H7A C10 H10B 16.5 . . ?
H9B C10 H10B 114.2 . . ?
H10A C10 H10B 109.7 . . ?
C9 C11 C8 135(3) . . ?
C9 C11 N1 68.3(15) . . ?
C8 C11 N1 67.6(18) . . ?
C9 C11 C10 96(2) . 2_657 ?
C8 C11 C10 81(2) . 2_657 ?
N1 C11 C10 98.3(14) . 2_657 ?
C9 C11 C9 58.3(19) . 2_657 ?
C8 C11 C9 110.7(18) . 2_657 ?
N1 C11 C9 88.0(15) . 2_657 ?
C10 C11 C9 38.3(11) 2_657 2_657 ?
C9 C11 C7 114.2(17) . 5_667 ?
C8 C11 C7 52.4(15) . 5_667 ?
N1 C11 C7 84.7(12) . 5_667 ?
C10 C11 C7 28.5(13) 2_657 5_667 ?
C9 C11 C7 62.0(11) 2_657 5_667 ?
C9 C11 C10 25.2(13) . . ?
C8 C11 C10 110(2) . . ?
N1 C11 C10 43.5(10) . . ?
C10 C11 C10 94.5(15) 2_657 . ?
C9 C11 C10 62.5(16) 2_657 . ?
C7 C11 C10 101.5(13) 5_667 . ?
C9 C11 H8B 160.0 . . ?
C8 C11 H8B 54.0 . . ?
N1 C11 H8B 112.1 . . ?
C10 C11 H8B 103.3 2_657 . ?
C9 C11 H8B 140.6 2_657 . ?
C7 C11 H8B 85.5 5_667 . ?
C10 C11 H8B 152.4 . . ?
C9 C11 H9A 57.9 . . ?
C8 C11 H9A 155.0 . . ?
N1 C11 H9A 113.5 . . ?
C10 C11 H9A 122.3 2_657 . ?
C9 C11 H9A 94.2 2_657 . ?
C7 C11 H9A 150.4 5_667 . ?
C10 C11 H9A 80.0 . . ?
H8B C11 H9A 106.9 . . ?
C9 C11 H11A 151.6 . . ?
C8 C11 H11A 60.3 . . ?
N1 C11 H11A 113.0 . . ?
C10 C11 H11A 111.1 2_657 . ?
C9 C11 H11A 147.4 2_657 . ?
C7 C11 H11A 94.0 5_667 . ?
C10 C11 H11A 149.1 . . ?
H8B C11 H11A 8.5 . . ?
H9A C11 H11A 99.3 . . ?
C9 C11 H11B 49.7 . . ?
C8 C11 H11B 165.4 . . ?
N1 C11 H11B 111.1 . . ?
C10 C11 H11B 113.5 2_657 . ?
C9 C11 H11B 83.5 2_657 . ?
C7 C11 H11B 141.9 5_667 . ?
C10 C11 H11B 73.4 . . ?
H8B C11 H11B 116.8 . . ?
H9A C11 H11B 10.9 . . ?
H11A C11 H11B 109.5 . . ?

_refine_diff_density_max         1.640
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.198


_exptl_crystal_recrystallization_method 'solvothermal synthesis'
