# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_bbb_a
_database_code_depnum_ccdc_archive 'CCDC 2345419'
loop_
_audit_author_name
_audit_author_address
'Rousunara Khatun'
;Jadavpur University
India
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Mn6 N6 O28, 4(O)'
_chemical_formula_sum            'C52 H48 Mn6 N6 O32'
_chemical_formula_weight         1598.60

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.344(18)
_cell_length_b                   12.359(17)
_cell_length_c                   12.444(18)
_cell_angle_alpha                67.20(3)
_cell_angle_beta                 86.85(4)
_cell_angle_gamma                88.90(4)
_cell_volume                     1606(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.15

_exptl_crystal_description       'Block shaped'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808.0
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Brukar APEX-III'
_diffrn_reflns_number            10264
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_av_sigmaI/netI    0.2239
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.15
_reflns_number_total             7118
_reflns_number_gt                1973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Brukar APEX-III'
_computing_cell_refinement       'Brukar APEX-III'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v3.2'
_computing_publication_material  'Diamond v3.2'

_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)+(0.1301P)²+0.0000P] 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_number_reflns         7118
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.3670(2) 0.47411(15) 0.58020(16) 0.0486(7) Uani 1 1 d . . .
Mn02 Mn 0.5404(2) 0.44077(16) 0.78505(15) 0.0503(7) Uani 1 1 d . . .
Mn03 Mn 0.3782(2) 0.67495(16) 0.68814(17) 0.0543(7) Uani 1 1 d . . .
O004 O 0.4398(8) 0.5402(6) 0.6739(6) 0.042(2) Uani 1 1 d . . .
O005 O 0.3038(8) 0.4157(7) 0.4777(7) 0.052(3) Uani 1 1 d . . .
O006 O 0.2785(9) 0.3490(7) 0.7351(7) 0.057(3) Uani 1 1 d . . .
O007 O 0.6612(9) 0.3571(7) 0.8780(7) 0.057(3) Uani 1 1 d . . .
O008 O 0.3167(9) 0.8098(7) 0.6996(7) 0.057(3) Uani 1 1 d . . .
O009 O 0.3962(10) 0.3336(8) 0.8798(8) 0.062(3) Uani 1 1 d . . .
O00A O 0.5074(9) 0.3805(7) 0.5836(7) 0.058(3) Uani 1 1 d . . .
O00B O 0.5179(10) 0.7800(7) 0.5404(7) 0.072(3) Uani 1 1 d . . .
O00C O 0.5534(9) 0.5510(7) 0.8577(7) 0.067(3) Uani 1 1 d . . .
O00D O 0.2545(9) 0.6830(8) 0.5905(8) 0.072(3) Uani 1 1 d . . .
O00E O 0.2517(10) 0.2892(8) 0.3577(8) 0.073(3) Uani 1 1 d . . .
O00F O 0.8206(10) 0.2773(9) 1.0366(8) 0.077(3) Uani 1 1 d . . .
O00G O 0.2197(10) 1.0180(8) 0.6493(9) 0.080(4) Uani 1 1 d . . .
N00H N 0.5691(11) 0.3465(8) 0.6841(9) 0.055(3) Uani 1 1 d . . .
N00I N 0.4910(11) 0.6549(8) 0.8116(8) 0.055(3) Uani 1 1 d . . .
N00J N 0.2454(11) 0.5991(9) 0.5409(9) 0.051(3) Uani 1 1 d . . .
C00K C 0.3000(15) 0.3139(10) 0.8428(12) 0.051(4) Uani 1 1 d . . .
C00L C 0.4539(14) 0.8423(10) 0.8260(10) 0.054(4) Uani 1 1 d . . .
C00M C 0.1752(14) 0.3822(11) 0.3458(11) 0.057(4) Uani 1 1 d . . .
C00N C 0.7225(12) 0.2646(11) 0.8795(11) 0.050(4) Uani 1 1 d . . .
C00O C 0.6269(13) 0.2535(11) 0.7076(11) 0.055(4) Uani 1 1 d . . .
H00O H 0.6173 0.2104 0.6619 0.066 Uiso 1 1 calc R . .
C00P C 0.2078(13) 0.4453(12) 0.4165(11) 0.053(4) Uani 1 1 d . . .
C00Q C 0.3624(15) 0.8784(11) 0.7510(12) 0.066(5) Uani 1 1 d . . .
C00R C 0.7079(12) 0.2082(10) 0.8013(11) 0.051(4) Uani 1 1 d . . .
C00S C 0.3123(16) 0.9920(11) 0.7234(12) 0.068(5) Uani 1 1 d . . .
C00T C 0.1619(14) 0.6149(12) 0.4747(12) 0.060(4) Uani 1 1 d . . .
H00T H 0.1120 0.6776 0.4677 0.073 Uiso 1 1 calc R . .
C00U C 0.8090(14) 0.2205(12) 0.9616(12) 0.060(4) Uani 1 1 d . . .
C00V C 0.4959(15) 0.9163(12) 0.8803(12) 0.071(5) Uani 1 1 d . . .
H00V H 0.5540 0.8906 0.9345 0.086 Uiso 1 1 calc R . .
C00W C 0.7784(14) 0.1118(12) 0.8079(13) 0.064(4) Uani 1 1 d . . .
H00W H 0.7689 0.0767 0.7550 0.076 Uiso 1 1 calc R . .
C00X C 0.1337(14) 0.5437(12) 0.4055(11) 0.062(4) Uani 1 1 d . . .
C00Y C 0.4480(16) 1.0263(11) 0.8502(12) 0.072(5) Uani 1 1 d . . .
H00Y H 0.4770 1.0771 0.8814 0.087 Uiso 1 1 calc R . .
C00Z C 0.3571(15) 1.0631(12) 0.7741(12) 0.070(5) Uani 1 1 d . . .
H00Z H 0.3255 1.1376 0.7567 0.084 Uiso 1 1 calc R . .
C010 C 0.5110(16) 0.7302(11) 0.8591(11) 0.073(5) Uani 1 1 d . . .
H010 H 0.5650 0.7100 0.9173 0.088 Uiso 1 1 calc R . .
C011 C 0.0848(16) 0.4156(14) 0.2754(13) 0.082(6) Uani 1 1 d . . .
H011 H 0.0685 0.3748 0.2289 0.099 Uiso 1 1 calc R . .
O1 O 0.2704(13) 0.5455(12) 0.8915(17) 0.167(7) Uani 1 1 d . . .
C013 C 0.1988(17) 0.2448(14) 0.9287(13) 0.094(6) Uani 1 1 d . . .
H01A H 0.1308 0.2945 0.9197 0.142 Uiso 1 1 calc R . .
H01B H 0.2236 0.2196 1.0072 0.142 Uiso 1 1 calc R . .
H01C H 0.1792 0.1776 0.9126 0.142 Uiso 1 1 calc R . .
C014 C 0.1559(15) 1.1202(12) 0.6338(14) 0.083(5) Uani 1 1 d . . .
H01D H 0.1286 1.1194 0.7085 0.124 Uiso 1 1 calc R . .
H01E H 0.0895 1.1242 0.5879 0.124 Uiso 1 1 calc R . .
H01F H 0.2058 1.1873 0.5943 0.124 Uiso 1 1 calc R . .
C015 C 0.8583(17) 0.0692(14) 0.8874(15) 0.093(6) Uani 1 1 d . . .
H015 H 0.9027 0.0039 0.8913 0.112 Uiso 1 1 calc R . .
C016 C 0.2168(17) 0.2146(15) 0.2989(15) 0.106(7) Uani 1 1 d . . .
H01G H 0.1475 0.1708 0.3387 0.159 Uiso 1 1 calc R . .
H01H H 0.2797 0.1614 0.2995 0.159 Uiso 1 1 calc R . .
H01I H 0.2000 0.2624 0.2197 0.159 Uiso 1 1 calc R . .
C017 C 0.8755(15) 0.1234(13) 0.9658(15) 0.082(5) Uani 1 1 d . . .
H017 H 0.9321 0.0940 1.0212 0.098 Uiso 1 1 calc R . .
C018 C 0.0160(17) 0.5091(15) 0.2712(13) 0.088(6) Uani 1 1 d . . .
H018 H -0.0476 0.5291 0.2231 0.105 Uiso 1 1 calc R . .
C019 C 0.9119(17) 0.2374(17) 1.1192(14) 0.110(8) Uani 1 1 d . . .
H01J H 0.8938 0.1594 1.1742 0.165 Uiso 1 1 calc R . .
H01K H 0.9164 0.2891 1.1599 0.165 Uiso 1 1 calc R . .
H01L H 0.9863 0.2373 1.0786 0.165 Uiso 1 1 calc R . .
C01A C 0.0376(15) 0.5737(13) 0.3350(12) 0.070(5) Uani 1 1 d . . .
H01M H -0.0108 0.6364 0.3315 0.084 Uiso 1 1 calc R . .
O3 O 0.593(2) 0.9911(19) 0.5541(17) 0.250(12) Uani 1 1 d . . .
O2 O 0.109(2) 0.8914(16) 0.527(2) 0.255(13) 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
Mn01 O005 1.871(8) . ?
Mn01 O004 1.891(8) . ?
Mn01 O00A 1.943(9) . ?
Mn01 N00J 1.983(11) . ?
Mn01 O006 2.157(10) . ?
Mn01 O00A 2.521(10) 2_666 ?
Mn01 Mn02 3.200(5) . ?
Mn02 O007 1.866(9) . ?
Mn02 O004 1.878(8) . ?
Mn02 O00C 1.917(8) . ?
Mn02 N00H 2.029(9) . ?
Mn02 O009 2.117(11) . ?
Mn03 O008 1.848(8) . ?
Mn03 O004 1.862(7) . ?
Mn03 O00D 1.882(10) . ?
Mn03 N00I 1.992(11) . ?
Mn03 O00B 2.342(11) . ?
O005 C00P 1.327(15) . ?
O006 C00K 1.274(14) . ?
O007 C00N 1.320(13) . ?
O008 C00Q 1.366(16) . ?
O009 C00K 1.270(17) . ?
O00A N00H 1.381(12) . ?
O00A Mn01 2.521(10) 2_666 ?
O00C N00I 1.384(12) . ?
O00D N00J 1.406(12) . ?
O00E C00M 1.394(15) . ?
O00E C016 1.452(15) . ?
O00F C00U 1.382(15) . ?
O00F C019 1.441(16) . ?
O00G C00S 1.386(17) . ?
O00G C014 1.395(14) . ?
N00H C00O 1.253(14) . ?
N00I C010 1.310(15) . ?
N00J C00T 1.253(16) . ?
C00K C013 1.54(2) . ?
C00L C00Q 1.384(19) . ?
C00L C00V 1.432(17) . ?
C00L C010 1.435(16) . ?
C00M C011 1.338(19) . ?
C00M C00P 1.449(16) . ?
C00N C00U 1.401(17) . ?
C00N C00R 1.417(16) . ?
C00O C00R 1.452(16) . ?
C00O H00O 0.9300 . ?
C00P C00X 1.430(18) . ?
C00Q C00S 1.425(17) . ?
C00R C00W 1.400(16) . ?
C00S C00Z 1.382(19) . ?
C00T C00X 1.499(17) . ?
C00T H00T 0.9300 . ?
C00U C017 1.390(18) . ?
C00V C00Y 1.372(17) . ?
C00V H00V 0.9300 . ?
C00W C015 1.324(19) . ?
C00W H00W 0.9300 . ?
C00X C01A 1.391(18) . ?
C00Y C00Z 1.386(19) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 C018 1.37(2) . ?
C011 H011 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 C017 1.40(2) . ?
C015 H015 0.9300 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H017 0.9300 . ?
C018 C01A 1.359(19) . ?
C018 H018 0.9300 . ?
C019 H01J 0.9600 . ?
C019 H01K 0.9600 . ?
C019 H01L 0.9600 . ?
C01A H01M 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
O005 Mn01 O004 175.3(4) . . ?
O005 Mn01 O00A 88.7(4) . . ?
O004 Mn01 O00A 89.7(4) . . ?
O005 Mn01 N00J 90.2(4) . . ?
O004 Mn01 N00J 90.2(4) . . ?
O00A Mn01 N00J 165.3(4) . . ?
O005 Mn01 O006 95.2(4) . . ?
O004 Mn01 O006 89.3(4) . . ?
O00A Mn01 O006 96.5(4) . . ?
N00J Mn01 O006 98.2(4) . . ?
O005 Mn01 O00A 91.2(4) . 2_666 ?
O004 Mn01 O00A 84.2(3) . 2_666 ?
O00A Mn01 O00A 79.5(4) . 2_666 ?
N00J Mn01 O00A 85.9(4) . 2_666 ?
O006 Mn01 O00A 172.3(3) . 2_666 ?
O005 Mn01 Mn02 149.1(3) . . ?
O004 Mn01 Mn02 31.8(2) . . ?
O00A Mn01 Mn02 63.9(2) . . ?
N00J Mn01 Mn02 120.0(3) . . ?
O006 Mn01 Mn02 75.2(3) . . ?
O00A Mn01 Mn02 97.1(2) 2_666 . ?
O007 Mn02 O004 170.1(4) . . ?
O007 Mn02 O00C 86.8(4) . . ?
O004 Mn02 O00C 92.2(3) . . ?
O007 Mn02 N00H 89.0(4) . . ?
O004 Mn02 N00H 89.2(4) . . ?
O00C Mn02 N00H 163.9(5) . . ?
O007 Mn02 O009 98.6(4) . . ?
O004 Mn02 O009 91.2(4) . . ?
O00C Mn02 O009 103.4(4) . . ?
N00H Mn02 O009 92.6(4) . . ?
O007 Mn02 Mn01 149.3(2) . . ?
O004 Mn02 Mn01 32.0(2) . . ?
O00C Mn02 Mn01 123.7(3) . . ?
N00H Mn02 Mn01 60.8(3) . . ?
O009 Mn02 Mn01 78.9(3) . . ?
O008 Mn03 O004 179.0(4) . . ?
O008 Mn03 O00D 87.0(4) . . ?
O004 Mn03 O00D 92.3(3) . . ?
O008 Mn03 N00I 91.7(4) . . ?
O004 Mn03 N00I 89.1(4) . . ?
O00D Mn03 N00I 171.2(5) . . ?
O008 Mn03 O00B 92.7(4) . . ?
O004 Mn03 O00B 86.7(3) . . ?
O00D Mn03 O00B 97.0(4) . . ?
N00I Mn03 O00B 91.8(4) . . ?
Mn03 O004 Mn02 120.6(4) . . ?
Mn03 O004 Mn01 120.3(4) . . ?
Mn02 O004 Mn01 116.2(4) . . ?
C00P O005 Mn01 131.2(7) . . ?
C00K O006 Mn01 131.9(10) . . ?
C00N O007 Mn02 131.7(8) . . ?
C00Q O008 Mn03 128.9(9) . . ?
C00K O009 Mn02 129.1(9) . . ?
N00H O00A Mn01 115.8(6) . . ?
N00H O00A Mn01 107.9(7) . 2_666 ?
Mn01 O00A Mn01 100.5(4) . 2_666 ?
N00I O00C Mn02 117.3(7) . . ?
N00J O00D Mn03 120.4(7) . . ?
C00M O00E C016 114.4(11) . . ?
C00U O00F C019 117.7(11) . . ?
C00S O00G C014 117.3(11) . . ?
C00O N00H O00A 115.3(9) . . ?
C00O N00H Mn02 127.6(9) . . ?
O00A N00H Mn02 116.7(7) . . ?
C010 N00I O00C 114.3(10) . . ?
C010 N00I Mn03 126.4(9) . . ?
O00C N00I Mn03 119.3(7) . . ?
C00T N00J O00D 115.0(10) . . ?
C00T N00J Mn01 128.2(9) . . ?
O00D N00J Mn01 116.8(8) . . ?
O009 C00K O006 124.0(15) . . ?
O009 C00K C013 120.9(13) . . ?
O006 C00K C013 115.1(14) . . ?
C00Q C00L C00V 120.6(11) . . ?
C00Q C00L C010 124.4(12) . . ?
C00V C00L C010 114.9(13) . . ?
C011 C00M O00E 126.2(12) . . ?
C011 C00M C00P 122.1(13) . . ?
O00E C00M C00P 111.6(12) . . ?
O007 C00N C00U 118.4(11) . . ?
O007 C00N C00R 124.0(11) . . ?
C00U C00N C00R 117.6(11) . . ?
N00H C00O C00R 124.7(11) . . ?
N00H C00O H00O 117.6 . . ?
C00R C00O H00O 117.6 . . ?
O005 C00P C00X 125.4(11) . . ?
O005 C00P C00M 120.4(12) . . ?
C00X C00P C00M 114.0(12) . . ?
O008 C00Q C00L 123.0(11) . . ?
O008 C00Q C00S 117.1(13) . . ?
C00L C00Q C00S 119.9(13) . . ?
C00W C00R C00N 120.1(12) . . ?
C00W C00R C00O 118.4(12) . . ?
C00N C00R C00O 121.3(10) . . ?
C00Z C00S O00G 126.7(12) . . ?
C00Z C00S C00Q 118.2(15) . . ?
O00G C00S C00Q 115.1(12) . . ?
N00J C00T C00X 127.0(13) . . ?
N00J C00T H00T 116.5 . . ?
C00X C00T H00T 116.5 . . ?
O00F C00U C017 123.8(13) . . ?
O00F C00U C00N 116.1(11) . . ?
C017 C00U C00N 120.1(13) . . ?
C00Y C00V C00L 118.1(13) . . ?
C00Y C00V H00V 120.9 . . ?
C00L C00V H00V 120.9 . . ?
C015 C00W C00R 121.9(14) . . ?
C015 C00W H00W 119.1 . . ?
C00R C00W H00W 119.1 . . ?
C01A C00X C00P 122.6(12) . . ?
C01A C00X C00T 119.8(12) . . ?
C00P C00X C00T 117.6(12) . . ?
C00V C00Y C00Z 121.3(13) . . ?
C00V C00Y H00Y 119.4 . . ?
C00Z C00Y H00Y 119.4 . . ?
C00S C00Z C00Y 121.7(12) . . ?
C00S C00Z H00Z 119.1 . . ?
C00Y C00Z H00Z 119.1 . . ?
N00I C010 C00L 123.5(13) . . ?
N00I C010 H010 118.3 . . ?
C00L C010 H010 118.3 . . ?
C00M C011 C018 120.7(14) . . ?
C00M C011 H011 119.6 . . ?
C018 C011 H011 119.6 . . ?
C00K C013 H01A 109.5 . . ?
C00K C013 H01B 109.5 . . ?
H01A C013 H01B 109.5 . . ?
C00K C013 H01C 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
O00G C014 H01D 109.5 . . ?
O00G C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
O00G C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00W C015 C017 119.5(14) . . ?
C00W C015 H015 120.2 . . ?
C017 C015 H015 120.2 . . ?
O00E C016 H01G 109.5 . . ?
O00E C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
O00E C016 H01I 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00U C017 C015 120.8(14) . . ?
C00U C017 H017 119.6 . . ?
C015 C017 H017 119.6 . . ?
C01A C018 C011 122.1(15) . . ?
C01A C018 H018 119.0 . . ?
C011 C018 H018 119.0 . . ?
O00F C019 H01J 109.5 . . ?
O00F C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?
O00F C019 H01L 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C018 C01A C00X 118.4(13) . . ?
C018 C01A H01M 120.8 . . ?
C00X C01A H01M 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.125
