#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:44:42 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128736
loop_
_publ_author_name
'Patrick, Evan A.'
'Yang, Yan'
'Piers, Warren E.'
'Maron, Laurent'
'Gelfand, Benjamin S.'
_publ_section_title
;
 A monoanionic pentadentate ligand platform for scandium-pnictogen
 multiple bonds.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8640
_journal_page_last               8643
_journal_paper_doi               10.1039/d1cc03481b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C42 H44 B N8 Sc'
_chemical_formula_sum            'C42 H44 B N8 Sc'
_chemical_formula_weight         716.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.504(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9420(13)
_cell_length_b                   20.4968(17)
_cell_length_c                   26.1685(19)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      65.06
_cell_measurement_theta_min      3.28
_cell_volume                     9605.6(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32708
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.199
_diffrn_reflns_theta_max         65.199
_diffrn_reflns_theta_min         3.277
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0639
_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)+(0.1099P)²+5.8060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5616
_reflns_number_total             7921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03481b2.cif
_cod_data_source_block           ep416b_sq
_cod_depositor_comments
'Adding full bibliography for 7128734--7128737.cif.'
_cod_database_code               7128736
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.891
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01F(H01M)
2.c Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01C(H01G,
 H01H,H01I), C01D(H01J,H01K,H01L), C01G(H01N,H01O,H01P)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Sc01 Sc 0.49191(3) 0.78920(3) 0.45826(2) 0.03006(19) Uani 1 1 d . . . . .
N002 N 0.55408(14) 0.83966(15) 0.52608(10) 0.0328(6) Uani 1 1 d . . . . .
N003 N 0.45941(15) 0.72668(15) 0.52508(11) 0.0349(7) Uani 1 1 d . . . . .
N004 N 0.59964(14) 0.72328(14) 0.47300(10) 0.0320(6) Uani 1 1 d . . . . .
N005 N 0.46583(15) 0.71030(15) 0.39908(11) 0.0367(7) Uani 1 1 d . . . . .
N006 N 0.59007(16) 0.79179(16) 0.36126(11) 0.0378(7) Uani 1 1 d . . . . .
N007 N 0.51669(15) 0.69086(16) 0.36551(11) 0.0377(7) Uani 1 1 d . . . . .
N008 N 0.40674(15) 0.84255(15) 0.45310(11) 0.0357(7) Uani 1 1 d . . . . .
N009 N 0.56374(16) 0.83217(16) 0.39777(11) 0.0403(7) Uani 1 1 d . . . . .
C00A C 0.50656(18) 0.70568(18) 0.56317(13) 0.0338(8) Uani 1 1 d . . . . .
C00B C 0.62911(18) 0.71104(17) 0.51997(13) 0.0329(8) Uani 1 1 d . . . . .
C00C C 0.35120(17) 0.88696(17) 0.44866(13) 0.0321(8) Uani 1 1 d . . . . .
C00D C 0.63466(17) 0.70325(17) 0.43098(13) 0.0316(7) Uani 1 1 d . . . . .
C00E C 0.26451(19) 0.95382(19) 0.39591(15) 0.0415(9) Uani 1 1 d . . . . .
H00E H 0.244156 0.965289 0.363614 0.050 Uiso 1 1 calc R . . . .
C00F C 0.58672(18) 0.73365(19) 0.56675(13) 0.0343(8) Uani 1 1 d . . . . .
C00G C 0.65059(19) 0.6813(2) 0.33132(13) 0.0379(8) Uani 1 1 d . . . . .
C00H C 0.55438(19) 0.90528(19) 0.52495(14) 0.0398(8) Uani 1 1 d . . . . .
H00H H 0.532207 0.925989 0.496280 0.048 Uiso 1 1 calc R . . . .
C00I C 0.69733(18) 0.67745(19) 0.52818(14) 0.0370(8) Uani 1 1 d . . . . .
H00I H 0.717137 0.668824 0.561156 0.044 Uiso 1 1 calc R . . . .
C00J C 0.31825(18) 0.90570(18) 0.39994(13) 0.0348(8) Uani 1 1 d . . . . .
C00K C 0.32233(18) 0.91843(19) 0.49258(14) 0.0379(8) Uani 1 1 d . . . . .
C00L C 0.58454(16) 0.80915(19) 0.56769(12) 0.0323(8) Uani 1 1 d . . . . .
C00M C 0.70252(18) 0.67046(19) 0.43786(13) 0.0367(8) Uani 1 1 d . . . . .
H00M H 0.727049 0.656921 0.409417 0.044 Uiso 1 1 calc R . . . .
C00N C 0.7480(2) 0.6163(2) 0.26577(13) 0.0439(10) Uani 1 1 d . . . . .
C00O C 0.73377(19) 0.65782(19) 0.48619(14) 0.0401(9) Uani 1 1 d . . . . .
H00O H 0.779252 0.636117 0.490370 0.048 Uiso 1 1 calc R . . . .
C00P C 0.5856(2) 0.9434(2) 0.56380(15) 0.0445(9) Uani 1 1 d . . . . .
H00P H 0.586707 0.988638 0.561068 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.70771(19) 0.7143(2) 0.30786(14) 0.0415(9) Uani 1 1 d . . . . .
H00Q H 0.714527 0.758638 0.313883 0.050 Uiso 1 1 calc R . . . .
C00R C 0.6270(2) 0.7091(2) 0.61651(13) 0.0411(9) Uani 1 1 d . . . . .
H00A H 0.602143 0.725576 0.645300 0.062 Uiso 1 1 calc GR . . . .
H00B H 0.677781 0.724170 0.618332 0.062 Uiso 1 1 calc GR . . . .
H00C H 0.626331 0.662300 0.617013 0.062 Uiso 1 1 calc GR . . . .
C00S C 0.4804(2) 0.6609(2) 0.32528(16) 0.0534(11) Uani 1 1 d . . . . .
H00S H 0.502705 0.643810 0.297063 0.064 Uiso 1 1 calc R . . . .
C00T C 0.2398(2) 0.9857(2) 0.43858(16) 0.0478(10) Uani 1 1 d . . . . .
H00T H 0.204390 1.018859 0.435079 0.057 Uiso 1 1 calc R . . . .
C00U C 0.3503(2) 0.8970(2) 0.54581(14) 0.0426(9) Uani 1 1 d . . . . .
H00U H 0.394094 0.869289 0.541954 0.051 Uiso 1 1 calc R . . . .
C00V C 0.39847(19) 0.6914(2) 0.37874(15) 0.0428(9) Uani 1 1 d . . . . .
H00V H 0.353545 0.698723 0.393747 0.051 Uiso 1 1 calc R . . . .
C00W C 0.3410(2) 0.8706(2) 0.35212(14) 0.0427(9) Uani 1 1 d . . . . .
H00W H 0.385728 0.844820 0.361696 0.051 Uiso 1 1 calc R . . . .
C00X C 0.6454(2) 0.6147(2) 0.32203(14) 0.0436(9) Uani 1 1 d . . . . .
H00X H 0.609148 0.590755 0.337694 0.052 Uiso 1 1 calc R . . . .
C00Y C 0.6151(2) 0.9123(2) 0.60651(15) 0.0460(10) Uani 1 1 d . . . . .
H00Y H 0.635670 0.936466 0.633968 0.055 Uiso 1 1 calc R . . . .
C00Z C 0.7545(2) 0.6819(2) 0.27571(14) 0.0421(9) Uani 1 1 d . . . . .
H00Z H 0.791350 0.705552 0.260430 0.050 Uiso 1 1 calc R . . . .
C010 C 0.61422(19) 0.8457(2) 0.60894(14) 0.0411(9) Uani 1 1 d . . . . .
H010 H 0.633592 0.824673 0.638310 0.049 Uiso 1 1 calc R . . . .
C011 C 0.4050(2) 0.6599(2) 0.33276(17) 0.0581(12) Uani 1 1 d . . . . .
H011 H 0.367040 0.641891 0.311474 0.070 Uiso 1 1 calc R . . . .
C012 C 0.26907(19) 0.9670(2) 0.48612(16) 0.0445(9) Uani 1 1 d . . . . .
H012 H 0.252508 0.987747 0.514932 0.053 Uiso 1 1 calc R . . . .
C013 C 0.5889(2) 0.8247(2) 0.31650(15) 0.0514(11) Uani 1 1 d . . . . .
H013 H 0.601973 0.807274 0.285474 0.062 Uiso 1 1 calc R . . . .
C014 C 0.6932(2) 0.5821(2) 0.28970(14) 0.0467(10) Uani 1 1 d . . . . .
H014 H 0.688005 0.537474 0.284372 0.056 Uiso 1 1 calc R . . . .
C015 C 0.38856(19) 0.7061(2) 0.52191(14) 0.0425(9) Uani 1 1 d . . . . .
H015 H 0.356271 0.722847 0.495988 0.051 Uiso 1 1 calc R . . . .
C016 C 0.4826(2) 0.6599(2) 0.59813(15) 0.0495(10) Uani 1 1 d . . . . .
H016 H 0.515387 0.644287 0.624228 0.059 Uiso 1 1 calc R . . . .
C017 C 0.5498(2) 0.8892(2) 0.37437(16) 0.0477(10) Uani 1 1 d . . . . .
H017 H 0.531467 0.925899 0.390335 0.057 Uiso 1 1 calc R . . . .
C018 C 0.5659(2) 0.8867(2) 0.32348(16) 0.0568(12) Uani 1 1 d . . . . .
H018 H 0.561847 0.920137 0.299441 0.068 Uiso 1 1 calc R . . . .
C019 C 0.3612(2) 0.6614(2) 0.55524(16) 0.0515(11) Uani 1 1 d . . . . .
H019 H 0.311722 0.647671 0.551855 0.062 Uiso 1 1 calc R . . . .
C01A C 0.3610(3) 0.9177(3) 0.30995(16) 0.0611(12) Uani 1 1 d . . . . .
H01A H 0.317495 0.942173 0.298547 0.092 Uiso 1 1 calc GR . . . .
H01B H 0.378777 0.893486 0.281733 0.092 Uiso 1 1 calc GR . . . .
H01C H 0.399271 0.947026 0.323009 0.092 Uiso 1 1 calc GR . . . .
C01B C 0.2919(3) 0.8553(3) 0.57072(17) 0.0631(13) Uani 1 1 d . . . . .
H01D H 0.248358 0.881183 0.575736 0.095 Uiso 1 1 calc GR . . . .
H01E H 0.312175 0.839467 0.603186 0.095 Uiso 1 1 calc GR . . . .
H01F H 0.278437 0.818972 0.548876 0.095 Uiso 1 1 calc GR . . . .
C01C C 0.7976(3) 0.5820(3) 0.23024(18) 0.0664(13) Uani 1 1 d . . . . .
H01G H 0.813949 0.612388 0.205362 0.100 Uiso 1 1 calc GR . . . .
H01H H 0.770323 0.547215 0.213108 0.100 Uiso 1 1 calc GR . . . .
H01I H 0.840183 0.564415 0.249527 0.100 Uiso 1 1 calc GR . . . .
C01D C 0.2800(3) 0.8232(3) 0.33238(18) 0.0628(12) Uani 1 1 d . . . . .
H01J H 0.269414 0.792978 0.359036 0.094 Uiso 1 1 calc GR . . . .
H01K H 0.296710 0.799630 0.303498 0.094 Uiso 1 1 calc GR . . . .
H01L H 0.235563 0.847136 0.322224 0.094 Uiso 1 1 calc GR . . . .
B01E B 0.5991(2) 0.7164(2) 0.37223(15) 0.0366(9) Uani 1 1 d . . . . .
C01F C 0.4090(2) 0.6379(3) 0.59341(17) 0.0602(12) Uani 1 1 d . . . . .
H01M H 0.392514 0.607172 0.616299 0.072 Uiso 1 1 calc R . . . .
C01G C 0.3747(3) 0.9528(3) 0.58095(18) 0.0691(14) Uani 1 1 d . . . . .
H01N H 0.410868 0.978962 0.564808 0.104 Uiso 1 1 calc GR . . . .
H01O H 0.396483 0.935590 0.612556 0.104 Uiso 1 1 calc GR . . . .
H01P H 0.332168 0.979118 0.587742 0.104 Uiso 1 1 calc GR . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N002 Sc01 N004 77.13(10) . . ?
N003 Sc01 N002 78.10(10) . . ?
N003 Sc01 N004 78.37(10) . . ?
N003 Sc01 N009 159.25(11) . . ?
N005 Sc01 N002 157.46(11) . . ?
N005 Sc01 N003 94.09(11) . . ?
N005 Sc01 N004 80.61(10) . . ?
N005 Sc01 N009 84.43(11) . . ?
N008 Sc01 N002 98.55(12) . . ?
N008 Sc01 N003 97.92(12) . . ?
N008 Sc01 N004 174.75(11) . . ?
N008 Sc01 N005 103.48(11) . . ?
N008 Sc01 N009 102.55(12) . . ?
N009 Sc01 N002 95.43(11) . . ?
N009 Sc01 N004 80.98(10) . . ?
C00H N002 Sc01 116.0(2) . . ?
C00L N002 Sc01 125.0(2) . . ?
C00L N002 C00H 118.8(3) . . ?
C00A N003 Sc01 125.0(2) . . ?
C015 N003 Sc01 114.7(2) . . ?
C015 N003 C00A 120.0(3) . . ?
C00B N004 Sc01 122.1(2) . . ?
C00B N004 C00D 120.8(3) . . ?
C00D N004 Sc01 116.9(2) . . ?
N007 N005 Sc01 122.0(2) . . ?
C00V N005 Sc01 128.1(3) . . ?
C00V N005 N007 106.3(3) . . ?
N009 N006 B01E 120.0(3) . . ?
C013 N006 N009 108.4(3) . . ?
C013 N006 B01E 130.0(3) . . ?
N005 N007 B01E 119.6(3) . . ?
C00S N007 N005 109.0(3) . . ?
C00S N007 B01E 130.2(3) . . ?
C00C N008 Sc01 173.1(3) . . ?
N006 N009 Sc01 119.0(2) . . ?
C017 N009 Sc01 123.9(3) . . ?
C017 N009 N006 105.8(3) . . ?
N003 C00A C00F 118.0(3) . . ?
N003 C00A C016 119.9(3) . . ?
C016 C00A C00F 122.1(3) . . ?
N004 C00B C00F 119.1(3) . . ?
N004 C00B C00I 121.6(3) . . ?
C00I C00B C00F 119.3(3) . . ?
N008 C00C C00J 121.5(3) . . ?
N008 C00C C00K 122.2(3) . . ?
C00J C00C C00K 116.3(3) . . ?
N004 C00D C00M 118.9(3) . . ?
N004 C00D B01E 122.1(3) . . ?
C00M C00D B01E 119.0(3) . . ?
C00J C00E C00T 122.1(4) . . ?
C00A C00F C00B 109.9(3) . . ?
C00A C00F C00L 110.3(3) . . ?
C00L C00F C00B 109.0(3) . . ?
C00R C00F C00A 108.6(3) . . ?
C00R C00F C00B 110.1(3) . . ?
C00R C00F C00L 109.0(3) . . ?
C00Q C00G B01E 122.4(4) . . ?
C00X C00G C00Q 116.2(3) . . ?
C00X C00G B01E 121.1(3) . . ?
N002 C00H C00P 123.7(4) . . ?
C00O C00I C00B 118.2(3) . . ?
C00C C00J C00W 119.4(3) . . ?
C00E C00J C00C 120.7(3) . . ?
C00E C00J C00W 119.8(3) . . ?
C00C C00K C00U 119.2(3) . . ?
C012 C00K C00C 120.3(3) . . ?
C012 C00K C00U 120.5(3) . . ?
N002 C00L C00F 117.5(3) . . ?
N002 C00L C010 119.7(4) . . ?
C010 C00L C00F 122.8(3) . . ?
C00O C00M C00D 120.9(3) . . ?
C00Z C00N C014 117.6(4) . . ?
C00Z C00N C01C 122.0(4) . . ?
C014 C00N C01C 120.4(4) . . ?
C00I C00O C00M 119.5(3) . . ?
C00Y C00P C00H 117.4(4) . . ?
C00Z C00Q C00G 121.3(4) . . ?
N007 C00S C011 109.1(4) . . ?
C012 C00T C00E 118.2(4) . . ?
C00K C00U C01B 110.9(3) . . ?
C01G C00U C00K 113.9(4) . . ?
C01G C00U C01B 110.1(4) . . ?
N005 C00V C011 110.9(3) . . ?
C00J C00W C01A 112.5(3) . . ?
C00J C00W C01D 110.8(3) . . ?
C01A C00W C01D 110.6(3) . . ?
C00G C00X C014 122.3(4) . . ?
C00P C00Y C010 120.0(4) . . ?
C00N C00Z C00Q 122.3(4) . . ?
C00Y C010 C00L 120.4(4) . . ?
C00V C011 C00S 104.7(3) . . ?
C00T C012 C00K 122.3(4) . . ?
N006 C013 C018 109.9(4) . . ?
C00N C014 C00X 120.4(4) . . ?
N003 C015 C019 123.0(4) . . ?
C01F C016 C00A 119.1(4) . . ?
N009 C017 C018 111.4(4) . . ?
C013 C018 C017 104.4(4) . . ?
C01F C019 C015 117.8(4) . . ?
N006 B01E C00D 111.0(3) . . ?
N006 B01E C00G 111.7(3) . . ?
N007 B01E N006 102.8(3) . . ?
N007 B01E C00D 111.0(3) . . ?
N007 B01E C00G 110.4(3) . . ?
C00G B01E C00D 109.8(3) . . ?
C019 C01F C016 120.1(4) . . ?
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
Sc01 N002 2.285(3) . ?
Sc01 N003 2.272(3) . ?
Sc01 N004 2.371(3) . ?
Sc01 N005 2.268(3) . ?
Sc01 N008 1.877(3) . ?
Sc01 N009 2.279(3) . ?
N002 C00H 1.345(5) . ?
N002 C00L 1.343(4) . ?
N003 C00A 1.338(4) . ?
N003 C015 1.337(4) . ?
N004 C00B 1.332(4) . ?
N004 C00D 1.363(4) . ?
N005 N007 1.364(4) . ?
N005 C00V 1.347(4) . ?
N006 N009 1.370(4) . ?
N006 C013 1.351(5) . ?
N006 B01E 1.579(5) . ?
N007 C00S 1.350(5) . ?
N007 B01E 1.568(5) . ?
N008 C00C 1.349(4) . ?
N009 C017 1.336(5) . ?
C00A C00F 1.546(5) . ?
C00A C016 1.396(5) . ?
C00B C00F 1.551(5) . ?
C00B C00I 1.409(5) . ?
C00C C00J 1.425(5) . ?
C00C C00K 1.442(5) . ?
C00D C00M 1.393(5) . ?
C00D B01E 1.650(5) . ?
C00E C00J 1.379(5) . ?
C00E C00T 1.390(6) . ?
C00F C00L 1.548(5) . ?
C00F C00R 1.535(5) . ?
C00G C00Q 1.401(5) . ?
C00G C00X 1.388(6) . ?
C00G B01E 1.625(5) . ?
C00H C00P 1.375(5) . ?
C00I C00O 1.373(5) . ?
C00J C00W 1.521(5) . ?
C00K C00U 1.517(5) . ?
C00K C012 1.383(5) . ?
C00L C010 1.393(5) . ?
C00M C00O 1.376(5) . ?
C00N C00Z 1.373(6) . ?
C00N C014 1.387(6) . ?
C00N C01C 1.501(6) . ?
C00P C00Y 1.364(6) . ?
C00Q C00Z 1.392(5) . ?
C00S C011 1.378(6) . ?
C00T C012 1.375(6) . ?
C00U C01B 1.528(6) . ?
C00U C01G 1.515(6) . ?
C00V C011 1.377(6) . ?
C00W C01A 1.525(6) . ?
C00W C01D 1.530(6) . ?
C00X C014 1.409(5) . ?
C00Y C010 1.367(6) . ?
C013 C018 1.352(6) . ?
C015 C019 1.377(6) . ?
C016 C01F 1.394(6) . ?
C017 C018 1.381(6) . ?
C019 C01F 1.365(6) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1379 313 ' '
2 0.500 0.500 0.405 1379 313 ' '
