# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_BITSAY
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1111765'
_database_code_CSD               BITSAY
loop_
_citation_id
_citation_doi
_citation_year
1 10.1524/zkri.1982.159.14.173 1982
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2020-04-14 downloaded from the CCDC.
;
_database_code_NBS               544437
_chemical_formula_moiety         'C32 H16 N8 O1 Ti1'
_chemical_name_systematic        Oxo-phthalocyaninato-titanium(iv)
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      170
_exptl_crystal_density_diffrn    1.608
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.06
_refine_ls_wR_factor_gt          0.06
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   13.411(6)
_cell_length_b                   13.230(3)
_cell_length_c                   13.810(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.72(3)
_cell_angle_gamma                90
_cell_volume                     2380.36
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.26350 0.48460 0.31150
O1 O 0.23930 0.49130 0.18890
N1 N 0.33630 0.34880 0.34960
N2 N 0.13760 0.41660 0.34470
N3 N 0.20770 0.61420 0.36640
N4 N 0.40600 0.54760 0.37100
N5 N 0.18760 0.23940 0.34080
N6 N 0.03480 0.56390 0.36020
N7 N 0.35920 0.72180 0.38830
N8 N 0.51500 0.39860 0.37650
C1 C 0.43930 0.33040 0.36190
C2 C 0.45720 0.22150 0.36130
C3 C 0.54530 0.16410 0.37310
C4 C 0.53420 0.05950 0.36770
C5 C 0.43620 0.01350 0.35250
C6 C 0.34970 0.07180 0.34240
C7 C 0.35970 0.17590 0.34760
C8 C 0.28680 0.25640 0.34330
C9 C 0.12220 0.31260 0.34500
C10 C 0.01630 0.29510 0.35190
C11 C -0.03990 0.20700 0.35410
C12 C -0.14270 0.21760 0.35980
C13 C -0.18830 0.31480 0.35680
C14 C -0.13050 0.40190 0.35570
C15 C -0.02860 0.39050 0.35290
C16 C 0.04990 0.46460 0.35150
C17 C 0.10840 0.63160 0.36870
C18 C 0.09310 0.73650 0.38640
C19 C 0.00770 0.79460 0.39120
C20 C 0.02000 0.89740 0.40810
C21 C 0.11860 0.94100 0.42500
C22 C 0.20390 0.88540 0.43130
C23 C 0.19040 0.78260 0.40010
C24 C 0.26030 0.70430 0.38400
C25 C 0.42640 0.64980 0.38310
C26 C 0.53450 0.66670 0.39480
C27 C 0.59400 0.75390 0.40570
C28 C 0.69790 0.74390 0.41610
C29 C 0.74480 0.64850 0.42120
C30 C 0.68680 0.56050 0.41320
C31 C 0.58180 0.57100 0.39750
C32 C 0.49780 0.49720 0.38100

#END
####################################################################### 
# 
# 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_BITSAY01
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1111766'
_database_code_CSD               BITSAY01
loop_
_citation_id
_citation_doi
_citation_year
1 10.1524/zkri.1982.159.14.173 1982
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2020-04-14 downloaded from the CCDC.
;
_database_code_NBS               544438
_chemical_formula_moiety         'C32 H16 N8 O1 Ti1'
_chemical_name_systematic        Oxo-phthalocyaninato-titanium(iv)
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.574
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.072
_refine_ls_wR_factor_gt          0.072
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   12.166(4)
_cell_length_b                   12.584(5)
_cell_length_c                   8.641(3)
_cell_angle_alpha                96.28(3)
_cell_angle_beta                 95.03(4)
_cell_angle_gamma                67.86(4)
_cell_volume                     1216.46
_cell_formula_units_Z            2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.22160 0.01330 -0.16060
O1 O 0.30720 -0.05400 -0.30310
N1 N 0.07520 0.13680 -0.25480
N2 N 0.26890 0.15120 -0.07110
N3 N 0.29970 -0.05860 0.04380
N4 N 0.10500 -0.07020 -0.14030
N5 N 0.14070 0.30080 -0.22950
N6 N 0.41350 0.06230 0.13480
N7 N 0.22220 -0.21160 0.03870
N8 N -0.05510 0.02930 -0.32140
C1 C -0.02500 0.12200 -0.32800
C2 C -0.09500 0.22000 -0.41200
C3 C -0.19900 0.24700 -0.50600
C4 C -0.24300 0.34900 -0.56900
C5 C -0.19100 0.43400 -0.53200
C6 C -0.08700 0.40400 -0.44000
C7 C -0.03800 0.30100 -0.38100
C8 C 0.06500 0.24600 -0.28500
C9 C 0.23000 0.25400 -0.12900
C10 C 0.30300 0.32000 -0.05300
C11 C 0.29400 0.43100 -0.06900
C12 C 0.37300 0.47100 0.03100
C13 C 0.45100 0.40000 0.13700
C14 C 0.45800 0.28900 0.15300
C15 C 0.37900 0.25200 0.05400
C16 C 0.35900 0.14200 0.04400
C17 C 0.38700 -0.03200 0.13900
C18 C 0.44200 -0.11700 0.24400
C19 C 0.53100 -0.12900 0.36100
C20 C 0.56600 -0.22200 0.44600
C21 C 0.51500 -0.30800 0.41500
C22 C 0.42200 -0.29300 0.30000
C23 C 0.38800 -0.20100 0.21600
C24 C 0.29800 -0.15800 0.09000
C25 C 0.13600 -0.16700 -0.06400
C26 C 0.04700 -0.22000 -0.11600
C27 C 0.03800 -0.32300 -0.07500
C28 C -0.05500 -0.35200 -0.15400
C29 C -0.13200 -0.28400 -0.26000
C30 C -0.12500 -0.18200 -0.29900
C31 C -0.03300 -0.15100 -0.22200
C32 C 0.00500 -0.05500 -0.23500

#END
####################################################################### 
# 
# 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_C_phase
_database_code_depnum_ccdc_archive 'CCDC 1993686'
loop_
_audit_author_name
_audit_author_address
'Jinyoung Koo'
;Pohang University of Science and Technology (POSTECH)
South Korea
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H16 N8 O Ti'
_chemical_formula_weight         576.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2807 0.4520 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.206(5)
_cell_length_b                   3.8480(8)
_cell_length_c                   25.040(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.22(3)
_cell_angle_gamma                90
_cell_volume                     2428.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34734
_cell_measurement_theta_min      0.245
_cell_measurement_theta_max      28.6486

_exptl_crystal_description       tube
_exptl_crystal_colour            navy
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10525
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         29.851
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             3488
_reflns_number_gt                3099
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'enCifer 1.5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+3.0371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3488
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Ti01 Ti 0.500000 0.43087(11) 0.250000 0.02236(17) Uani 1 2 d S T P . .
O002 O 0.500000 0.0006(5) 0.250000 0.0247(4) Uani 1 2 d S T P . .
N003 N 0.53740(7) 0.5248(4) 0.32164(7) 0.0254(3) Uani 1 1 d . . . . .
N004 N 0.45998(7) 0.5786(4) 0.37926(7) 0.0270(4) Uani 1 1 d . . . . .
N005 N 0.57091(7) 0.5226(5) 0.21260(7) 0.0254(3) Uani 1 1 d . . . . .
N006 N 0.62819(7) 0.5877(4) 0.29066(7) 0.0272(4) Uani 1 1 d . . . . .
C007 C 0.51187(9) 0.5775(5) 0.36927(8) 0.0262(4) Uani 1 1 d . . . . .
C008 C 0.59075(9) 0.5808(5) 0.32823(8) 0.0260(4) Uani 1 1 d . . . . .
C009 C 0.61867(9) 0.5661(5) 0.23822(8) 0.0266(4) Uani 1 1 d . . . . .
C00A C 0.42223(9) 0.5579(5) 0.34170(8) 0.0260(4) Uani 1 1 d . . . . .
C00B C 0.59335(10) 0.8242(6) 0.49172(8) 0.0322(5) Uani 1 1 d . . . . .
H00B H 0.591412 0.879370 0.528641 0.039 Uiso 1 1 calc R U . . .
C00C C 0.54700(9) 0.7442(5) 0.46373(8) 0.0304(4) Uani 1 1 d . . . . .
H00C H 0.513364 0.749029 0.480696 0.036 Uiso 1 1 calc R U . . .
C00D C 0.71346(9) 0.6816(6) 0.20247(9) 0.0299(4) Uani 1 1 d . . . . .
H00D H 0.730237 0.692770 0.236464 0.036 Uiso 1 1 calc R U . . .
C00E C 0.55186(9) 0.6569(5) 0.40980(8) 0.0272(4) Uani 1 1 d . . . . .
C00F C 0.64248(10) 0.8243(6) 0.46635(9) 0.0334(5) Uani 1 1 d . . . . .
H00F H 0.673357 0.879694 0.486486 0.040 Uiso 1 1 calc R U . . .
C00G C 0.60103(9) 0.6582(5) 0.38437(8) 0.0273(4) Uani 1 1 d . . . . .
C00H C 0.74218(9) 0.7298(6) 0.15597(9) 0.0337(5) Uani 1 1 d . . . . .
H00H H 0.779290 0.771184 0.157985 0.040 Uiso 1 1 calc R U . . .
C00I C 0.63411(9) 0.6096(5) 0.14772(8) 0.0277(4) Uani 1 1 d . . . . .
C00J C 0.65957(9) 0.6167(5) 0.19793(8) 0.0275(4) Uani 1 1 d . . . . .
C00K C 0.66277(9) 0.6600(6) 0.10091(8) 0.0308(4) Uani 1 1 d . . . . .
H00K H 0.645898 0.654884 0.066933 0.037 Uiso 1 1 calc R U . . .
C00L C 0.71689(10) 0.7179(6) 0.10579(9) 0.0338(5) Uani 1 1 d . . . . .
H00L H 0.737418 0.750396 0.074444 0.041 Uiso 1 1 calc R U . . .
C00M C 0.64759(9) 0.7454(6) 0.41228(9) 0.0315(4) Uani 1 1 d . . . . .
H00M H 0.681099 0.750499 0.395062 0.038 Uiso 1 1 calc R U . . .


_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
Ti01 O002 1.656(2) . ?
Ti01 N005 2.0517(19) 2_655 ?
Ti01 N005 2.0517(19) . ?
Ti01 N003 2.0554(17) 2_655 ?
Ti01 N003 2.0554(17) . ?
Ti01 O002 2.192(2) 1_565 ?
N003 C008 1.371(3) . ?
N003 C007 1.372(3) . ?
N004 C007 1.333(3) . ?
N004 C00A 1.338(3) . ?
N005 C009 1.372(3) . ?
N005 C00A 1.378(3) 2_655 ?
N006 C008 1.335(3) . ?
N006 C009 1.337(3) . ?
C007 C00E 1.460(3) . ?
C008 C00G 1.459(3) . ?
C009 C00J 1.458(3) . ?
C00A C00I 1.459(3) 2_655 ?
C00B C00F 1.394(4) . ?
C00B C00C 1.394(3) . ?
C00C C00E 1.397(3) . ?
C00D C00J 1.385(3) . ?
C00D C00H 1.386(3) . ?
C00E C00G 1.396(3) . ?
C00F C00M 1.394(3) . ?
C00G C00M 1.404(3) . ?
C00H C00L 1.408(3) . ?
C00I C00K 1.393(3) . ?
C00I C00J 1.409(3) . ?
C00K C00L 1.387(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
O002 Ti01 N005 99.91(5) . 2_655 ?
O002 Ti01 N005 99.91(5) . . ?
N005 Ti01 N005 160.19(10) 2_655 . ?
O002 Ti01 N003 100.13(5) . 2_655 ?
N005 Ti01 N003 88.32(8) 2_655 2_655 ?
N005 Ti01 N003 88.21(8) . 2_655 ?
O002 Ti01 N003 100.13(5) . . ?
N005 Ti01 N003 88.21(8) 2_655 . ?
N005 Ti01 N003 88.32(8) . . ?
N003 Ti01 N003 159.75(10) 2_655 . ?
O002 Ti01 O002 180.0 . 1_565 ?
N005 Ti01 O002 80.09(5) 2_655 1_565 ?
N005 Ti01 O002 80.09(5) . 1_565 ?
N003 Ti01 O002 79.87(5) 2_655 1_565 ?
N003 Ti01 O002 79.87(5) . 1_565 ?
Ti01 O002 Ti01 180.0 . 1_545 ?
C008 N003 C007 109.58(17) . . ?
C008 N003 Ti01 125.38(15) . . ?
C007 N003 Ti01 124.71(14) . . ?
C007 N004 C00A 124.32(19) . . ?
C009 N005 C00A 109.64(18) . 2_655 ?
C009 N005 Ti01 124.89(14) . . ?
C00A N005 Ti01 125.46(14) 2_655 . ?
C008 N006 C009 124.5(2) . . ?
N004 C007 N003 128.87(18) . . ?
N004 C007 C00E 122.97(19) . . ?
N003 C007 C00E 108.07(19) . . ?
N006 C008 N003 127.86(18) . . ?
N006 C008 C00G 123.45(19) . . ?
N003 C008 C00G 108.57(19) . . ?
N006 C009 N005 128.4(2) . . ?
N006 C009 C00J 123.1(2) . . ?
N005 C009 C00J 108.31(18) . . ?
N004 C00A N005 127.4(2) . 2_655 ?
N004 C00A C00I 123.68(19) . 2_655 ?
N005 C00A C00I 108.56(17) 2_655 2_655 ?
C00F C00B C00C 121.0(2) . . ?
C00B C00C C00E 117.6(2) . . ?
C00J C00D C00H 118.06(19) . . ?
C00G C00E C00C 121.42(19) . . ?
C00G C00E C007 107.18(18) . . ?
C00C C00E C007 131.3(2) . . ?
C00B C00F C00M 121.9(2) . . ?
C00E C00G C00M 121.05(19) . . ?
C00E C00G C008 106.50(18) . . ?
C00M C00G C008 132.3(2) . . ?
C00D C00H C00L 120.6(2) . . ?
C00K C00I C00J 120.8(2) . . ?
C00K C00I C00A 132.84(19) . 2_655 ?
C00J C00I C00A 106.32(19) . 2_655 ?
C00D C00J C00I 121.3(2) . . ?
C00D C00J C009 131.51(19) . . ?
C00I C00J C009 107.08(19) . . ?
C00L C00K C00I 117.5(2) . . ?
C00K C00L C00H 121.7(2) . . ?
C00F C00M C00G 117.1(2) . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.092



