#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:37:40 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708610.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_7708610
loop_
_publ_author_name
'Horsley Downie, Thomas Mardale'
'Charman, Rex S. C.'
'Hall, Jonathan W.'
'Mahon, Mary F.'
'Lowe, John P.'
'Liptrot, David Jonathan'
_publ_section_title
;
 A Stable Ring-Expanded NHC-Supported Copper Boryl and its Reactivity
 towards Heterocumulenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03540A
_journal_year                    2021
_chemical_formula_moiety         'C34 H52 B Cu N2 O2'
_chemical_formula_sum            'C37 H59 B Cu N2 O2'
_chemical_formula_weight         638.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.54170(10)
_cell_length_b                   15.34960(10)
_cell_length_c                   19.7734(2)
_cell_measurement_reflns_used    16986
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9440
_cell_measurement_theta_min      4.5620
_cell_volume                     3739.79(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25521
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.291
_diffrn_reflns_theta_min         3.587
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.51317
_exptl_absorpt_correction_T_min  0.47071
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          0.251
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0313
_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)+(0.0500P)²+1.0256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6826
_reflns_number_total             7337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03540a2.cif
_cod_data_source_block           s20djl07-cpd1
_cod_database_code               7708610
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'Colourless blocks'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C11(H11), C14(H14), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C19(H19), C7(H7), C20(H20), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C25(H25A,
 H25B,H25C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C),
 C28(H28A,H28B,H28C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.61213(2) 0.54353(2) 0.32061(2) 0.02609(7) Uani 1 1 d . . . . .
O1 O 0.72834(7) 0.36676(6) 0.31585(5) 0.0340(2) Uani 1 1 d . . . . .
O2 O 0.82408(8) 0.46722(6) 0.38590(5) 0.0367(2) Uani 1 1 d . . . . .
N2 N 0.54317(8) 0.68752(6) 0.23178(5) 0.0240(2) Uani 1 1 d . . . . .
N1 N 0.49163(8) 0.70243(6) 0.33619(5) 0.0250(2) Uani 1 1 d . . . . .
C1 C 0.53683(9) 0.65342(8) 0.29345(6) 0.0227(2) Uani 1 1 d . . . . .
C5 C 0.48024(10) 0.66601(8) 0.40186(6) 0.0272(2) Uani 1 1 d . . . . .
C6 C 0.56339(11) 0.67939(9) 0.45871(6) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.59169(10) 0.63258(8) 0.18668(6) 0.0257(2) Uani 1 1 d . . . . .
C22 C 0.52386(11) 0.58375(8) 0.13632(6) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.51489(12) 0.83431(8) 0.27108(7) 0.0333(3) Uani 1 1 d . . . . .
H3A H 0.4839 0.8909 0.2572 0.040 Uiso 1 1 calc R . . . .
H3B H 0.5905 0.8425 0.2922 0.040 Uiso 1 1 calc R . . . .
C2 C 0.45414(12) 0.79289(8) 0.32219(7) 0.0315(3) Uani 1 1 d . . . . .
H2A H 0.4666 0.8261 0.3647 0.038 Uiso 1 1 calc R . . . .
H2B H 0.3769 0.7933 0.3037 0.038 Uiso 1 1 calc R . . . .
C18 C 0.70545(11) 0.62664(9) 0.19664(6) 0.0298(3) Uani 1 1 d . . . . .
C26 C 0.40172(11) 0.59765(9) 0.12083(7) 0.0337(3) Uani 1 1 d . . . . .
H26 H 0.3828 0.6348 0.1572 0.040 Uiso 1 1 calc R . . . .
C4 C 0.50673(11) 0.77578(8) 0.20894(7) 0.0308(3) Uani 1 1 d . . . . .
H4A H 0.4322 0.7738 0.1843 0.037 Uiso 1 1 calc R . . . .
H4B H 0.5517 0.7985 0.1780 0.037 Uiso 1 1 calc R . . . .
C32 C 0.89329(11) 0.39078(9) 0.39129(7) 0.0335(3) Uani 1 1 d . . . . .
C10 C 0.38524(11) 0.62013(9) 0.40680(7) 0.0320(3) Uani 1 1 d . . . . .
C11 C 0.66686(12) 0.72758(10) 0.45345(7) 0.0365(3) Uani 1 1 d . . . . .
H11 H 0.6607 0.7480 0.4059 0.044 Uiso 1 1 calc R . . . .
C21 C 0.57207(13) 0.52343(9) 0.09884(7) 0.0370(3) Uani 1 1 d . . . . .
H21 H 0.5286 0.4892 0.0659 0.044 Uiso 1 1 calc R . . . .
C29 C 0.84072(10) 0.33764(9) 0.32703(7) 0.0326(3) Uani 1 1 d . . . . .
C14 C 0.29776(12) 0.60280(10) 0.34432(8) 0.0391(3) Uani 1 1 d . . . . .
H14 H 0.3165 0.6355 0.3056 0.047 Uiso 1 1 calc R . . . .
C19 C 0.74930(12) 0.56577(10) 0.15715(7) 0.0378(3) Uani 1 1 d . . . . .
H19 H 0.8243 0.5602 0.1627 0.045 Uiso 1 1 calc R . . . .
C7 C 0.54895(13) 0.64513(10) 0.52202(7) 0.0392(3) Uani 1 1 d . . . . .
H7 H 0.6031 0.6528 0.5607 0.047 Uiso 1 1 calc R . . . .
C20 C 0.68350(13) 0.51360(10) 0.10991(7) 0.0415(3) Uani 1 1 d . . . . .
H20 H 0.7143 0.4717 0.0855 0.050 Uiso 1 1 calc R . . . .
C8 C 0.45627(14) 0.60029(10) 0.52819(7) 0.0413(3) Uani 1 1 d . . . . .
H8 H 0.4481 0.5784 0.5708 0.050 Uiso 1 1 calc R . . . .
C9 C 0.37529(13) 0.58772(10) 0.47136(8) 0.0391(3) Uani 1 1 d . . . . .
H9 H 0.3131 0.5572 0.4761 0.047 Uiso 1 1 calc R . . . .
C34 C 0.88614(15) 0.34680(12) 0.45915(8) 0.0490(4) Uani 1 1 d . . . . .
H34A H 0.9064 0.3875 0.4962 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.9344 0.2977 0.4660 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.8131 0.3274 0.4582 0.074 Uiso 1 1 calc GR . . . .
B1 B 0.72426(12) 0.45005(9) 0.34384(8) 0.0299(3) Uani 1 1 d . . . . .
C23 C 0.77807(11) 0.68705(10) 0.24595(7) 0.0362(3) Uani 1 1 d . . . . .
H23 H 0.7373 0.7061 0.2810 0.043 Uiso 1 1 calc R . . . .
C31 C 0.84392(13) 0.23961(10) 0.33641(9) 0.0459(4) Uani 1 1 d . . . . .
H31A H 0.8070 0.2241 0.3731 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.9180 0.2205 0.3476 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.8088 0.2121 0.2945 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.88337(13) 0.36152(12) 0.26234(8) 0.0473(4) Uani 1 1 d . . . . .
H30A H 0.8383 0.3353 0.2230 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.9564 0.3407 0.2662 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.8823 0.4237 0.2570 0.071 Uiso 1 1 calc GR . . . .
C33 C 1.00917(12) 0.42041(11) 0.39170(10) 0.0494(4) Uani 1 1 d . . . . .
H33A H 1.0108 0.4566 0.3523 0.074 Uiso 1 1 calc GR . . . .
H33B H 1.0546 0.3704 0.3901 0.074 Uiso 1 1 calc GR . . . .
H33C H 1.0352 0.4529 0.4330 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.68214(17) 0.80706(12) 0.50048(9) 0.0550(4) Uani 1 1 d . . . . .
H12A H 0.6193 0.8438 0.4899 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.7451 0.8389 0.4935 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.6916 0.7885 0.5476 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.76498(14) 0.66721(13) 0.46928(12) 0.0605(5) Uani 1 1 d . . . . .
H13A H 0.7752 0.6489 0.5165 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.8285 0.6977 0.4616 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.7530 0.6171 0.4398 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.36992(15) 0.64633(13) 0.05219(8) 0.0506(4) Uani 1 1 d . . . . .
H27A H 0.4056 0.7019 0.0554 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.2927 0.6547 0.0422 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.3916 0.6128 0.0161 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.88262(13) 0.64440(12) 0.28273(10) 0.0526(4) Uani 1 1 d . . . . .
H25A H 0.8655 0.5921 0.3052 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.9208 0.6839 0.3164 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.9274 0.6303 0.2498 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.18643(14) 0.63407(15) 0.35495(10) 0.0600(5) Uani 1 1 d . . . . .
H15A H 0.1644 0.6009 0.3911 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.1345 0.6264 0.3131 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.1904 0.6946 0.3673 0.090 Uiso 1 1 calc GR . . . .
C24 C 0.80497(16) 0.76789(13) 0.20706(12) 0.0644(5) Uani 1 1 d . . . . .
H24A H 0.8463 0.7510 0.1729 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.8466 0.8079 0.2388 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.7389 0.7955 0.1850 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.29431(19) 0.50622(14) 0.32531(12) 0.0678(6) Uani 1 1 d . . . . .
H16A H 0.3648 0.4879 0.3185 0.102 Uiso 1 1 calc GR . . . .
H16B H 0.2424 0.4973 0.2836 0.102 Uiso 1 1 calc GR . . . .
H16C H 0.2736 0.4728 0.3618 0.102 Uiso 1 1 calc GR . . . .
C28 C 0.33789(16) 0.51380(13) 0.11973(16) 0.0764(7) Uani 1 1 d . . . . .
H28A H 0.3589 0.4745 0.0868 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.2617 0.5262 0.1071 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.3526 0.4876 0.1646 0.115 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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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
C1 Cu1 B1 164.24(6) . . ?
B1 O1 C29 109.07(10) . . ?
B1 O2 C32 110.46(10) . . ?
C1 N2 C17 115.91(10) . . ?
C1 N2 C4 124.69(10) . . ?
C17 N2 C4 119.39(9) . . ?
C1 N1 C5 118.42(10) . . ?
C1 N1 C2 124.74(10) . . ?
C5 N1 C2 116.82(10) . . ?
N2 C1 Cu1 118.52(8) . . ?
N1 C1 Cu1 123.50(9) . . ?
N1 C1 N2 117.36(10) . . ?
C6 C5 N1 118.79(12) . . ?
C6 C5 C10 122.23(12) . . ?
C10 C5 N1 118.97(11) . . ?
C5 C6 C11 122.46(12) . . ?
C5 C6 C7 117.52(13) . . ?
C7 C6 C11 120.02(13) . . ?
C22 C17 N2 118.83(11) . . ?
C22 C17 C18 122.05(12) . . ?
C18 C17 N2 119.05(11) . . ?
C17 C22 C26 121.59(11) . . ?
C21 C22 C17 117.89(12) . . ?
C21 C22 C26 120.49(12) . . ?
C4 C3 C2 109.09(11) . . ?
N1 C2 C3 109.75(10) . . ?
C17 C18 C23 121.42(12) . . ?
C19 C18 C17 117.43(13) . . ?
C19 C18 C23 121.08(12) . . ?
C22 C26 C27 109.40(12) . . ?
C28 C26 C22 113.20(13) . . ?
C28 C26 C27 110.58(15) . . ?
N2 C4 C3 109.12(10) . . ?
O2 C32 C29 102.01(10) . . ?
O2 C32 C34 106.92(12) . . ?
O2 C32 C33 108.44(12) . . ?
C34 C32 C29 113.83(12) . . ?
C34 C32 C33 109.98(13) . . ?
C33 C32 C29 114.93(12) . . ?
C5 C10 C14 121.78(12) . . ?
C9 C10 C5 117.65(13) . . ?
C9 C10 C14 120.53(13) . . ?
C6 C11 C12 111.17(13) . . ?
C6 C11 C13 110.98(13) . . ?
C12 C11 C13 110.86(14) . . ?
C20 C21 C22 120.99(14) . . ?
O1 C29 C32 102.39(10) . . ?
O1 C29 C31 109.04(11) . . ?
O1 C29 C30 106.31(11) . . ?
C31 C29 C32 115.13(12) . . ?
C31 C29 C30 109.69(13) . . ?
C30 C29 C32 113.59(12) . . ?
C10 C14 C15 111.98(14) . . ?
C10 C14 C16 110.73(13) . . ?
C15 C14 C16 110.74(16) . . ?
C20 C19 C18 121.25(13) . . ?
C8 C7 C6 121.30(14) . . ?
C19 C20 C21 120.20(13) . . ?
C7 C8 C9 120.21(13) . . ?
C8 C9 C10 121.09(14) . . ?
O1 B1 Cu1 129.85(11) . . ?
O2 B1 Cu1 121.08(10) . . ?
O2 B1 O1 108.32(11) . . ?
C18 C23 C25 113.81(13) . . ?
C18 C23 C24 109.53(13) . . ?
C25 C23 C24 109.73(13) . . ?
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
Cu1 C1 1.9587(12) . ?
Cu1 B1 2.0017(15) . ?
O1 C29 1.4557(15) . ?
O1 B1 1.3977(18) . ?
O2 C32 1.4515(15) . ?
O2 B1 1.3928(18) . ?
N2 C1 1.3429(15) . ?
N2 C17 1.4419(15) . ?
N2 C4 1.4736(15) . ?
N1 C1 1.3343(15) . ?
N1 C5 1.4451(15) . ?
N1 C2 1.4755(15) . ?
C5 C6 1.3986(19) . ?
C5 C10 1.4030(19) . ?
C6 C11 1.514(2) . ?
C6 C7 1.4004(19) . ?
C17 C22 1.4004(18) . ?
C17 C18 1.4063(18) . ?
C22 C26 1.5202(18) . ?
C22 C21 1.3926(19) . ?
C3 C2 1.5143(19) . ?
C3 C4 1.5101(19) . ?
C18 C19 1.3948(19) . ?
C18 C23 1.520(2) . ?
C26 C27 1.536(2) . ?
C26 C28 1.514(2) . ?
C32 C29 1.5500(19) . ?
C32 C34 1.519(2) . ?
C32 C33 1.521(2) . ?
C10 C14 1.515(2) . ?
C10 C9 1.3973(19) . ?
C11 C12 1.524(2) . ?
C11 C13 1.526(2) . ?
C21 C20 1.382(2) . ?
C29 C31 1.516(2) . ?
C29 C30 1.520(2) . ?
C14 C15 1.528(2) . ?
C14 C16 1.528(3) . ?
C19 C20 1.381(2) . ?
C7 C8 1.376(2) . ?
C8 C9 1.380(2) . ?
C23 C25 1.524(2) . ?
C23 C24 1.530(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 336.8 54.5 ?
2 0.000 0.500 0.000 336.8 54.5 ?
