# Electronic Supplementary Material (ESI) for ChemComm.
# 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_m2130_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1967303'
loop_
_audit_author_name
_audit_author_address
chen NUC
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H39 N3 Ni3 O39 Tb3'
_chemical_formula_weight         2403.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   47.989(10)
_cell_length_b                   47.989(10)
_cell_length_c                   13.297(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     26520(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7038
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24198
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5468
_reflns_number_gt                3314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1560P)²+604.2634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5468
_refine_ls_number_parameters     248
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2856
_refine_ls_wR_factor_gt          0.2292
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.302
_refine_ls_shift/su_mean         0.019

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7312(4) 0.8656(2) 0.6394(11) 0.054(5) Uani 1 2 d S . .
C2 C 0.6969(4) 0.84846(19) 0.6009(11) 0.049(3) Uani 1 2 d SU . .
C5 C 0.6331(4) 0.81655(19) 0.5326(10) 0.047(3) Uani 1 2 d SU . .
C8 C 0.6150(6) 0.8218(7) 0.7038(15) 0.053(7) Uani 0.50 1 d P . .
C9 C 0.5995(3) 0.79977(17) 0.4966(10) 0.042(4) Uani 1 2 d S . .
C10 C 0.5528(3) 0.7517(3) 0.4508(8) 0.051(3) Uani 1 1 d . A .
N1 N 0.5368(4) 0.7684(2) 0.4347(10) 0.063(5) Uani 1 2 d S . .
C12 C 0.5345(3) 0.7161(3) 0.4410(8) 0.049(3) Uani 1 1 d . . .
C13 C 0.5167(3) 0.7012(3) 0.3550(8) 0.048(3) Uani 1 1 d . . .
C14 C 0.4981(3) 0.6679(3) 0.3527(8) 0.049(3) Uani 1 1 d . . .
H14 H 0.4860 0.6577 0.2940 0.059 Uiso 1 1 calc R . .
C15 C 0.4967(3) 0.6488(3) 0.4338(7) 0.047(3) Uani 1 1 d . . .
C16 C 0.5145(3) 0.6644(3) 0.5174(8) 0.060(4) Uani 1 1 d . . .
H16 H 0.5137 0.6521 0.5745 0.072 Uiso 1 1 calc R . .
C17 C 0.5330(3) 0.6969(4) 0.5207(9) 0.065(4) Uani 1 1 d . . .
H17 H 0.5453 0.7067 0.5794 0.078 Uiso 1 1 calc R . .
C18 C 0.4759(3) 0.6136(3) 0.4276(8) 0.047(3) Uani 1 1 d . . .
C19 C 0.5193(3) 0.7204(3) 0.2625(8) 0.047(3) Uani 1 1 d . . .
C11 C 0.5841(3) 0.7674(3) 0.4811(7) 0.041(3) Uani 1 1 d . . .
H11 H 0.5951 0.7559 0.4914 0.049 Uiso 1 1 calc R A .
Ni1 Ni 0.56603(5) 0.78301(3) 0.83197(14) 0.0509(6) Uani 1 2 d S . .
O1 O 0.7342(3) 0.86710(14) 0.7330(8) 0.074(4) Uani 1 2 d S . .
O2 O 0.7528(3) 0.87640(14) 0.5788(8) 0.057(3) Uani 1 2 d S . .
O3 O 0.5906(3) 0.79531(16) 0.7103(8) 0.056(3) Uani 1 2 d S . .
O4 O 0.6178(5) 0.8446(6) 0.7567(15) 0.085(7) Uani 0.50 1 d P A .
O5 O 0.5457(2) 0.7411(2) 0.2325(6) 0.066(3) Uani 1 1 d . . .
O6 O 0.4952(2) 0.7140(3) 0.2135(7) 0.082(4) Uani 1 1 d . . .
O7 O 0.4642(2) 0.6011(2) 0.3455(6) 0.062(2) Uani 1 1 d . . .
O8 O 0.4719(2) 0.5977(2) 0.5071(6) 0.059(2) Uani 1 1 d . . .
O9 O 0.40315(17) 0.59685(17) 0.2933(9) 0.086(5) Uani 1 2 d S . .
H9A H 0.3805 0.5866 0.3364 0.129 Uiso 0.50 1 d PR . .
H9B H 0.4106 0.6227 0.2912 0.129 Uiso 0.50 1 d PR . .
Tb1 Tb 0.429260(9) 0.570740(9) 0.22329(5) 0.0397(3) Uani 1 2 d S . .
C4 C 0.6591(5) 0.8199(5) 0.4709(13) 0.048(3) Uani 0.50 1 d PU A -2
H4 H 0.6545 0.8106 0.4057 0.058 Uiso 0.50 1 calc PR A -2
C3 C 0.6901(5) 0.8362(5) 0.5029(13) 0.048(3) Uani 0.50 1 d PU A -2
H3 H 0.7070 0.8392 0.4591 0.058 Uiso 0.50 1 calc PR A -2
C7 C 0.6718(5) 0.8438(5) 0.6656(13) 0.050(3) Uani 0.50 1 d PU . -2
H7 H 0.6764 0.8520 0.7322 0.060 Uiso 0.50 1 calc PR . -2
C6 C 0.6403(4) 0.8270(6) 0.6317(12) 0.049(3) Uani 0.50 1 d PU . -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
C1 O2 1.205(19) . ?
C1 O1 1.251(18) . ?
C1 C2 1.51(2) . ?
C2 C7 1.41(2) 24_565 ?
C2 C7 1.41(2) . ?
C2 C3 1.40(2) 24_565 ?
C2 C3 1.40(2) . ?
C5 C6 1.39(2) . ?
C5 C6 1.39(2) 24_565 ?
C5 C4 1.43(2) 24_565 ?
C5 C4 1.43(2) . ?
C5 C9 1.47(2) . ?
C8 O3 1.23(3) . ?
C8 O4 1.25(3) . ?
C8 C8 1.37(5) 24_565 ?
C8 C6 1.47(3) . ?
C8 C6 1.75(3) 24_565 ?
C9 C11 1.360(13) 24_565 ?
C9 C11 1.360(13) . ?
C10 C11 1.364(16) . ?
C10 N1 1.375(14) . ?
C10 C12 1.486(18) . ?
N1 C10 1.375(14) 24_565 ?
C12 C17 1.382(17) . ?
C12 C13 1.393(15) . ?
C13 C14 1.387(17) . ?
C13 C19 1.505(16) . ?
C14 C15 1.393(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(16) . ?
C15 C18 1.475(17) . ?
C16 C17 1.353(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O7 1.237(13) . ?
C18 O8 1.260(13) . ?
C19 O5 1.224(13) . ?
C19 O6 1.225(14) . ?
C19 Tb1 2.779(12) 27 ?
C11 H11 0.9500 . ?
Ni1 O3 1.913(12) . ?
Ni1 O1 1.929(11) 31_666 ?
Ni1 O8 1.971(9) 11_566 ?
Ni1 O8 1.971(9) 27_556 ?
O1 Ni1 1.929(11) 31_666 ?
O2 Tb1 2.319(11) 9_565 ?
O3 C8 1.22(3) 24_565 ?
O5 Tb1 2.391(9) 27 ?
O6 Tb1 2.459(8) 27 ?
O7 Tb1 2.266(8) . ?
O8 Ni1 1.971(9) 26_456 ?
O9 Tb1 2.361(13) . ?
O9 H9A 1.1037 . ?
O9 H9B 1.1048 . ?
Tb1 O7 2.266(8) 22_665 ?
Tb1 O2 2.319(11) 14_654 ?
Tb1 O5 2.391(9) 26_455 ?
Tb1 O5 2.391(9) 11_565 ?
Tb1 O6 2.459(8) 26_455 ?
Tb1 O6 2.459(8) 11_565 ?
Tb1 C19 2.779(12) 26_455 ?
Tb1 C19 2.779(12) 11_565 ?
C4 C3 1.36(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C7 C6 1.39(3) . ?
C7 H7 0.9500 . ?
C6 C8 1.75(3) 24_565 ?

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 C1 O1 126.3(16) . . ?
O2 C1 C2 118.3(14) . . ?
O1 C1 C2 115.4(14) . . ?
C7 C2 C7 31.2(19) 24_565 . ?
C7 C2 C3 120.0(16) 24_565 24_565 ?
C7 C2 C3 109.7(15) . 24_565 ?
C7 C2 C3 109.7(15) 24_565 . ?
C7 C2 C3 120.0(16) . . ?
C3 C2 C3 35.4(19) 24_565 . ?
C7 C2 C1 119.5(13) 24_565 . ?
C7 C2 C1 119.5(13) . . ?
C3 C2 C1 120.4(14) 24_565 . ?
C3 C2 C1 120.4(14) . . ?
C6 C5 C6 28(2) . 24_565 ?
C6 C5 C4 107.7(14) . 24_565 ?
C6 C5 C4 117.2(15) 24_565 24_565 ?
C6 C5 C4 117.2(15) . . ?
C6 C5 C4 107.7(14) 24_565 . ?
C4 C5 C4 37.5(18) 24_565 . ?
C6 C5 C9 120.7(13) . . ?
C6 C5 C9 120.7(13) 24_565 . ?
C4 C5 C9 121.8(13) 24_565 . ?
C4 C5 C9 121.8(13) . . ?
O3 C8 O4 120(2) . . ?
O3 C8 C8 56.0(13) . 24_565 ?
O4 C8 C8 145.2(16) . 24_565 ?
O3 C8 C6 120(2) . . ?
O4 C8 C6 120(3) . . ?
C8 C8 C6 76.0(15) 24_565 . ?
O3 C8 C6 102.1(18) . 24_565 ?
O4 C8 C6 137(2) . 24_565 ?
C8 C8 C6 54.4(12) 24_565 24_565 ?
C6 C8 C6 21.6(17) . 24_565 ?
C11 C9 C11 120.6(14) 24_565 . ?
C11 C9 C5 119.7(7) 24_565 . ?
C11 C9 C5 119.7(7) . . ?
C11 C10 N1 120.3(13) . . ?
C11 C10 C12 121.0(12) . . ?
N1 C10 C12 118.6(11) . . ?
C10 N1 C10 119.0(16) 24_565 . ?
C17 C12 C13 118.2(12) . . ?
C17 C12 C10 120.3(10) . . ?
C13 C12 C10 121.3(11) . . ?
C12 C13 C14 119.1(11) . . ?
C12 C13 C19 121.0(11) . . ?
C14 C13 C19 119.7(10) . . ?
C15 C14 C13 122.1(11) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.1(12) . . ?
C14 C15 C18 119.5(10) . . ?
C16 C15 C18 123.4(10) . . ?
C17 C16 C15 121.7(11) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 121.9(11) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
O7 C18 O8 123.5(12) . . ?
O7 C18 C15 119.2(10) . . ?
O8 C18 C15 117.3(10) . . ?
O5 C19 O6 119.8(11) . . ?
O5 C19 C13 119.7(11) . . ?
O6 C19 C13 120.3(11) . . ?
O5 C19 Tb1 59.0(6) . 27 ?
O6 C19 Tb1 62.2(6) . 27 ?
C13 C19 Tb1 172.0(8) . 27 ?
C9 C11 C10 119.9(12) . . ?
C9 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O3 Ni1 O1 102.2(5) . 31_666 ?
O3 Ni1 O8 104.5(3) . 11_566 ?
O1 Ni1 O8 113.9(3) 31_666 11_566 ?
O3 Ni1 O8 104.6(3) . 27_556 ?
O1 Ni1 O8 113.9(3) 31_666 27_556 ?
O8 Ni1 O8 115.7(6) 11_566 27_556 ?
C1 O1 Ni1 140.1(11) . 31_666 ?
C1 O2 Tb1 145.3(11) . 9_565 ?
C8 O3 C8 68(3) 24_565 . ?
C8 O3 Ni1 120.2(12) 24_565 . ?
C8 O3 Ni1 120.0(12) . . ?
C19 O5 Tb1 95.0(7) . 27 ?
C19 O6 Tb1 91.7(7) . 27 ?
C18 O7 Tb1 162.8(9) . . ?
C18 O8 Ni1 119.8(8) . 26_456 ?
Tb1 O9 H9A 129.3 . . ?
Tb1 O9 H9B 128.7 . . ?
H9A O9 H9B 102.1 . . ?
O7 Tb1 O7 87.5(4) . 22_665 ?
O7 Tb1 O2 79.9(3) . 14_654 ?
O7 Tb1 O2 79.9(3) 22_665 14_654 ?
O7 Tb1 O9 78.2(3) . . ?
O7 Tb1 O9 78.2(3) 22_665 . ?
O2 Tb1 O9 149.5(4) 14_654 . ?
O7 Tb1 O5 154.2(3) . 26_455 ?
O7 Tb1 O5 91.0(3) 22_665 26_455 ?
O2 Tb1 O5 74.5(3) 14_654 26_455 ?
O9 Tb1 O5 126.7(3) . 26_455 ?
O7 Tb1 O5 91.0(3) . 11_565 ?
O7 Tb1 O5 154.2(3) 22_665 11_565 ?
O2 Tb1 O5 74.5(3) 14_654 11_565 ?
O9 Tb1 O5 126.7(3) . 11_565 ?
O5 Tb1 O5 79.4(5) 26_455 11_565 ?
O7 Tb1 O6 153.8(3) . 26_455 ?
O7 Tb1 O6 89.5(4) 22_665 26_455 ?
O2 Tb1 O6 125.0(3) 14_654 26_455 ?
O9 Tb1 O6 75.8(3) . 26_455 ?
O5 Tb1 O6 51.8(3) 26_455 26_455 ?
O5 Tb1 O6 102.6(3) 11_565 26_455 ?
O7 Tb1 O6 89.5(4) . 11_565 ?
O7 Tb1 O6 153.8(3) 22_665 11_565 ?
O2 Tb1 O6 125.1(3) 14_654 11_565 ?
O9 Tb1 O6 75.8(3) . 11_565 ?
O5 Tb1 O6 102.6(3) 26_455 11_565 ?
O5 Tb1 O6 51.8(3) 11_565 11_565 ?
O6 Tb1 O6 81.9(6) 26_455 11_565 ?
O7 Tb1 C19 178.9(4) . 26_455 ?
O7 Tb1 C19 93.5(3) 22_665 26_455 ?
O2 Tb1 C19 100.4(3) 14_654 26_455 ?
O9 Tb1 C19 101.9(3) . 26_455 ?
O5 Tb1 C19 26.0(3) 26_455 26_455 ?
O5 Tb1 C19 88.2(3) 11_565 26_455 ?
O6 Tb1 C19 26.1(3) 26_455 26_455 ?
O6 Tb1 C19 89.5(4) 11_565 26_455 ?
O7 Tb1 C19 93.5(3) . 11_565 ?
O7 Tb1 C19 178.9(4) 22_665 11_565 ?
O2 Tb1 C19 100.4(3) 14_654 11_565 ?
O9 Tb1 C19 101.9(3) . 11_565 ?
O5 Tb1 C19 88.2(3) 26_455 11_565 ?
O5 Tb1 C19 26.0(3) 11_565 11_565 ?
O6 Tb1 C19 89.5(4) 26_455 11_565 ?
O6 Tb1 C19 26.1(3) 11_565 11_565 ?
C19 Tb1 C19 85.4(5) 26_455 11_565 ?
C3 C4 C5 121.9(17) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C3 C2 119.5(17) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C6 C7 C2 119.7(16) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C5 C6 C7 121.2(16) . . ?
C5 C6 C8 121.5(17) . . ?
C7 C6 C8 117.2(17) . . ?
C5 C6 C8 104.6(16) . 24_565 ?
C7 C6 C8 114.2(17) . 24_565 ?
C8 C6 C8 50(2) . 24_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.189
