#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:04:15 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519125.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_4519125
loop_
_publ_author_name
'Seal, Nilanjan'
'Neogi, Subhadip'
_publ_section_title
;
 Intrinsic-Unsaturation-Enriched Biporous and Chemorobust Cu(II) Framework
 for Efficient Catalytic CO₂ Fixation and Pore-Fitting Actuated
 Size-Exclusive Hantzsch Condensation with Mechanistic Validation.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              55123
_journal_page_last               55135
_journal_paper_doi               10.1021/acsami.1c16984
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C31 H20 Cu1.5 N3 O6'
_chemical_formula_sum            'C31 H20 Cu1.5 N3 O6'
_chemical_formula_weight         625.84
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.453(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1275(9)
_cell_length_b                   18.887(2)
_cell_length_c                   21.237(3)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    143.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.22
_cell_volume                     3215.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      143.15
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1773
_diffrn_reflns_av_unetI/netI     0.1398
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54772
_diffrn_reflns_theta_full        28.3419
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.044
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.2926
_exptl_crystal_description       block
_exptl_crystal_F_000             1276.5928
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.0659
_refine_diff_density_min         -1.1560
_refine_diff_density_rms         0.1922
_refine_ls_d_res_high            0.7486
_refine_ls_d_res_low             7.3798
_refine_ls_goodness_of_fit_ref   0.9352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9352
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.3191
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3655
_reflns_number_total             7963
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am1c16984_si_002.cif
_cod_data_source_block           CSMCRI-13
_cod_original_cell_volume        3215.7(6)
_cod_database_code               4519125
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.62421(10) 0.54548(4) 0.01220(4) 0.0397(3) Uani 1.000000 1 . . .
C1 C 0.5370(10) 0.5784(4) 0.3844(4) 0.0547(19) Uani 1.000000 1 . . .
Cu2 Cu 0.5 0.5 0.5 0.0653(5) Uani 1.000000 2 S T P
C2 C 0.6600(10) 0.6121(4) 0.3477(4) 0.056(2) Uani 1.000000 1 . . .
C3 C 0.8264(12) 0.6128(6) 0.3721(5) 0.086(3) Uani 1.000000 1 . . .
H3 H 0.8644(12) 0.5904(6) 0.4119(5) 0.104(4) Uiso 1.000000 1 R . .
C4 C 0.9383(12) 0.6448(6) 0.3406(5) 0.090(3) Uani 1.000000 1 . . .
H4 H 1.0527(12) 0.6451(6) 0.3594(5) 0.108(4) Uiso 1.000000 1 R . .
C5 C 0.8919(9) 0.6767(4) 0.2829(4) 0.0521(18) Uani 1.000000 1 . . .
C6 C 0.7249(11) 0.6732(5) 0.2559(5) 0.075(3) Uani 1.000000 1 . . .
H6 H 0.6881(11) 0.6932(5) 0.2150(5) 0.090(3) Uiso 1.000000 1 R . .
C7 C 0.6124(11) 0.6408(5) 0.2882(4) 0.076(3) Uani 1.000000 1 . . .
H7 H 0.4986(11) 0.6382(5) 0.2688(4) 0.091(3) Uiso 1.000000 1 R . .
C8 C 1.0971(9) 0.7672(4) 0.2878(4) 0.058(2) Uani 1.000000 1 . . .
C9 C 1.2548(9) 0.7543(4) 0.3228(4) 0.0559(19) Uani 1.000000 1 . . .
H9 H 1.3066(9) 0.7095(4) 0.3203(4) 0.067(2) Uiso 1.000000 1 R . .
C10 C 1.3360(10) 0.8071(4) 0.3614(4) 0.0534(19) Uani 1.000000 1 . . .
H10 H 1.4419(10) 0.7978(4) 0.3864(4) 0.064(2) Uiso 1.000000 1 R . .
C11 C 1.2639(9) 0.8732(4) 0.3639(4) 0.0522(18) Uani 1.000000 1 . . .
C12 C 1.1095(10) 0.8861(4) 0.3287(4) 0.068(2) Uani 1.000000 1 . . .
H12 H 1.0591(10) 0.9312(4) 0.3309(4) 0.081(3) Uiso 1.000000 1 R . .
C15 C 1.0902(9) 0.6756(4) 0.2067(4) 0.0502(18) Uani 1.000000 1 . . .
C14 C 1.3487(9) 0.9265(3) 0.4108(3) 0.0451(17) Uani 1.000000 1 . . .
C13 C 1.0245(10) 0.8326(4) 0.2891(5) 0.071(2) Uani 1.000000 1 . . .
H13 H 0.9190(10) 0.8420(4) 0.2638(5) 0.085(3) Uiso 1.000000 1 R . .
C18 C 1.2530(9) 0.6036(3) 0.1195(3) 0.0443(16) Uani 1.000000 1 . . .
C17 C 1.3079(9) 0.6702(3) 0.1436(3) 0.0479(17) Uani 1.000000 1 . . .
H17 H 1.4032(9) 0.6911(3) 0.1305(3) 0.057(2) Uiso 1.000000 1 R . .
C16 C 1.2268(9) 0.7056(4) 0.1854(4) 0.0525(18) Uani 1.000000 1 . . .
H16 H 1.2644(9) 0.7512(4) 0.2001(4) 0.063(2) Uiso 1.000000 1 R . .
C19 C 1.1110(9) 0.5764(4) 0.1386(4) 0.0545(19) Uani 1.000000 1 . . .
H19 H 1.0681(9) 0.5326(4) 0.1211(4) 0.065(2) Uiso 1.000000 1 R . .
C20 C 1.0297(10) 0.6101(4) 0.1817(4) 0.061(2) Uani 1.000000 1 . . .
H20 H 0.9338(10) 0.5894(4) 0.1944(4) 0.073(3) Uiso 1.000000 1 R . .
C21 C 1.3416(8) 0.5653(3) 0.0752(3) 0.0413(15) Uani 1.000000 1 . . .
C22 C 0.3982(9) 0.6493(4) 0.5048(4) 0.0500(18) Uani 1.000000 1 . . .
H22 H 0.5084(9) 0.6582(4) 0.4972(4) 0.060(2) Uiso 1.000000 1 R . .
C23 C 0.2955(8) 0.7061(3) 0.5084(3) 0.0425(16) Uani 1.000000 1 . . .
H23 H 0.3359(8) 0.7529(3) 0.5048(3) 0.0510(19) Uiso 1.000000 1 R . .
C24 C 0.1332(8) 0.6951(3) 0.5173(3) 0.0405(16) Uani 1.000000 1 . . .
C25 C 0.0826(9) 0.6256(3) 0.5252(4) 0.0506(18) Uani 1.000000 1 . . .
H25 H -0.0270(9) 0.6158(3) 0.5330(4) 0.061(2) Uiso 1.000000 1 R . .
C26 C 0.1931(9) 0.5716(3) 0.5217(4) 0.0522(19) Uani 1.000000 1 . . .
H26 H 0.1570(9) 0.5244(3) 0.5267(4) 0.063(2) Uiso 1.000000 1 R . .
C27 C 0.0147(8) 0.7548(3) 0.5173(3) 0.0409(15) Uani 1.000000 1 . . .
C28 C 0.0313(9) 0.8143(4) 0.4827(4) 0.057(2) Uani 1.000000 1 . . .
H28 H 0.1179(9) 0.8173(4) 0.4577(4) 0.069(3) Uiso 1.000000 1 R . .
C29 C -0.0783(9) 0.8705(4) 0.4840(4) 0.056(2) Uani 1.000000 1 . . .
H29 H -0.0656(9) 0.9115(4) 0.4594(4) 0.067(2) Uiso 1.000000 1 R . .
C30 C -0.2174(9) 0.8106(3) 0.5526(4) 0.0503(18) Uani 1.000000 1 . . .
H30 H -0.3043(9) 0.8089(3) 0.5775(4) 0.060(2) Uiso 1.000000 1 R . .
C31 C -0.1120(8) 0.7528(3) 0.5529(4) 0.0505(18) Uani 1.000000 1 . . .
H31 H -0.1274(8) 0.7121(3) 0.5775(4) 0.061(2) Uiso 1.000000 1 R . .
N32 N 1.0101(7) 0.7117(3) 0.2503(3) 0.0535(16) Uani 1.000000 1 . . .
N33 N 0.3523(8) 0.5823(3) 0.5112(3) 0.0531(16) Uani 1.000000 1 . . .
N34 N -0.2002(6) 0.8685(3) 0.5185(3) 0.0409(13) Uani 1.000000 1 . . .
O35 O 0.6019(7) 0.5500(3) 0.4369(3) 0.0658(16) Uani 1.000000 1 . . .
O36 O 0.3858(8) 0.5821(3) 0.3627(3) 0.0805(18) Uani 1.000000 1 . . .
O37 O 1.4876(7) 0.9083(3) 0.4385(3) 0.0599(14) Uani 1.000000 1 . . .
O38 O 1.2745(6) 0.9836(3) 0.4181(3) 0.0580(14) Uani 1.000000 1 . . .
O39 O 1.4843(6) 0.5893(2) 0.0676(2) 0.0539(13) Uani 1.000000 1 . . .
O40 O 1.2727(6) 0.5122(2) 0.0467(3) 0.0539(13) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O37 Cu1 N34 89.8(2) 4_575 4_775 ?
O38 Cu1 N34 102.2(2) 2_845 4_775 ?
O38 Cu1 O37 167.99(19) 2_845 4_575 ?
O39 Cu1 N34 95.06(19) . 4_775 ?
O39 Cu1 O37 89.0(2) . 4_575 ?
O39 Cu1 O38 90.7(2) . 2_845 ?
O40 Cu1 N34 96.40(19) 3_865 4_775 ?
O40 Cu1 O37 89.0(2) 3_865 4_575 ?
O40 Cu1 O38 88.9(2) 3_865 2_845 ?
O40 Cu1 O39 168.37(18) 3_865 . ?
O35 C1 C2 114.7(7) . . ?
O36 C1 C2 119.0(7) . . ?
O36 C1 O35 126.3(7) . . ?
N33 Cu2 N33 180.0 3_666 . ?
O35 Cu2 N33 87.9(2) 3_666 . ?
O35 Cu2 N33 92.1(2) 3_666 3_666 ?
O35 Cu2 N33 87.9(2) . 3_666 ?
O35 Cu2 N33 92.1(2) . . ?
O35 Cu2 O35 180.0 3_666 . ?
C3 C2 C1 120.5(8) . . ?
C7 C2 C1 122.3(8) . . ?
C7 C2 C3 117.2(8) . . ?
H3 C3 C2 119.4(5) . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.4(6) . . ?
H4 C4 C3 118.9(6) . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 H4 118.9(5) . . ?
C6 C5 C4 117.3(8) . . ?
N32 C5 C4 122.0(7) . . ?
N32 C5 C6 120.8(7) . . ?
H6 C6 C5 119.9(5) . . ?
C7 C6 C5 120.2(8) . . ?
C7 C6 H6 119.9(5) . . ?
C6 C7 C2 121.7(8) . . ?
H7 C7 C2 119.1(5) . . ?
H7 C7 C6 119.1(5) . . ?
C13 C8 C9 120.6(7) . . ?
N32 C8 C9 119.7(6) . . ?
N32 C8 C13 119.8(7) . . ?
H9 C9 C8 120.2(4) . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.2(4) . . ?
H10 C10 C9 119.7(4) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.7(5) . . ?
C12 C11 C10 119.6(7) . . ?
C14 C11 C10 118.6(7) . . ?
C14 C11 C12 121.4(6) . . ?
H12 C12 C11 119.7(4) . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7(5) . . ?
C20 C15 C16 119.1(7) . . ?
N32 C15 C16 120.2(6) . . ?
N32 C15 C20 120.7(6) . . ?
O37 C14 C11 114.4(6) . . ?
O38 C14 C11 118.7(6) . . ?
O38 C14 O37 126.9(7) . . ?
C12 C13 C8 118.9(8) . . ?
H13 C13 C8 120.5(5) . . ?
H13 C13 C12 120.5(5) . . ?
C19 C18 C17 117.2(6) . . ?
C21 C18 C17 121.1(6) . . ?
C21 C18 C19 121.8(6) . . ?
H17 C17 C18 119.4(4) . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4(4) . . ?
C17 C16 C15 120.7(6) . . ?
H16 C16 C15 119.6(4) . . ?
H16 C16 C17 119.6(4) . . ?
H19 C19 C18 118.6(4) . . ?
C20 C19 C18 122.8(6) . . ?
C20 C19 H19 118.6(4) . . ?
C19 C20 C15 119.0(7) . . ?
H20 C20 C15 120.5(4) . . ?
H20 C20 C19 120.5(4) . . ?
O39 C21 C18 117.2(6) . . ?
O40 C21 C18 118.5(6) . . ?
O40 C21 O39 124.3(6) . . ?
C23 C22 H22 118.2(4) . . ?
N33 C22 H22 118.2(4) . . ?
N33 C22 C23 123.7(6) . . ?
H23 C23 C22 120.1(4) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1(4) . . ?
C25 C24 C23 117.8(6) . . ?
C27 C24 C23 121.4(6) . . ?
C27 C24 C25 120.8(6) . . ?
H25 C25 C24 120.5(4) . . ?
C26 C25 C24 119.0(7) . . ?
C26 C25 H25 120.5(4) . . ?
H26 C26 C25 118.4(4) . . ?
N33 C26 C25 123.2(6) . . ?
N33 C26 H26 118.4(4) . . ?
C28 C27 C24 120.4(6) . . ?
C31 C27 C24 121.6(6) . . ?
C31 C27 C28 118.0(6) . . ?
H28 C28 C27 120.0(4) . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0(4) . . ?
H29 C29 C28 119.0(4) . . ?
N34 C29 C28 122.0(6) . . ?
N34 C29 H29 119.0(3) . . ?
C31 C30 H30 119.0(4) . . ?
N34 C30 H30 119.0(3) . . ?
N34 C30 C31 121.9(6) . . ?
C30 C31 C27 119.6(6) . . ?
H31 C31 C27 120.2(4) . . ?
H31 C31 C30 120.2(4) . . ?
C8 N32 C5 112.1(6) . . ?
C15 N32 C5 121.2(6) . . ?
C15 N32 C8 119.1(6) . . ?
C22 N33 Cu2 122.8(5) . . ?
C26 N33 Cu2 120.6(4) . . ?
C26 N33 C22 116.5(6) . . ?
C29 N34 Cu1 119.5(4) . 4_376 ?
C30 N34 Cu1 121.8(4) . 4_376 ?
C30 N34 C29 118.5(5) . . ?
Cu2 O35 C1 130.6(5) . . ?
C14 O37 Cu1 127.4(4) . 4_576 ?
C14 O38 Cu1 117.0(5) . 2_855 ?
C21 O39 Cu1 123.8(4) . . ?
C21 O40 Cu1 123.5(4) . 3_865 ?
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 Cu1 2.6369(14) 3_865 ?
Cu1 N34 2.151(5) 4_775 ?
Cu1 O37 1.968(5) 4_575 ?
Cu1 O38 1.959(5) 2_845 ?
Cu1 O39 1.949(5) . ?
Cu1 O40 1.949(5) 3_865 ?
C1 C2 1.506(10) . ?
C1 O35 1.270(9) . ?
C1 O36 1.242(9) . ?
Cu2 N33 2.002(5) . ?
Cu2 N33 2.002(5) 3_666 ?
Cu2 O35 1.934(5) . ?
Cu2 O35 1.934(5) 3_666 ?
C2 C3 1.367(12) . ?
C2 C7 1.371(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(12) . ?
C5 C6 1.385(11) . ?
C5 N32 1.435(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(10) . ?
C8 C13 1.371(10) . ?
C8 N32 1.432(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(9) . ?
C11 C12 1.374(11) . ?
C11 C14 1.502(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(11) . ?
C15 C16 1.387(10) . ?
C15 C20 1.404(10) . ?
C15 N32 1.393(8) . ?
C14 O37 1.233(8) . ?
C14 O38 1.257(8) . ?
C13 H13 0.9500 . ?
C18 C17 1.402(9) . ?
C18 C19 1.384(9) . ?
C18 C21 1.466(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.365(10) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C21 O39 1.280(7) . ?
C21 O40 1.255(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(8) . ?
C22 N33 1.333(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 C25 1.394(9) . ?
C24 C27 1.482(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(9) . ?
C26 H26 0.9500 . ?
C26 N33 1.363(9) . ?
C27 C28 1.361(9) . ?
C27 C31 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(9) . ?
C29 H29 0.9500 . ?
C29 N34 1.326(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(8) . ?
C30 N34 1.332(8) . ?
C31 H31 0.9500 . ?
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 -0.432 -0.091 0.220 227.3 45.0 ?
2 0.164 0.091 0.780 227.3 46.1 ?
3 0.496 0.409 0.280 227.3 46.1 ?
4 -0.651 0.591 0.720 227.3 45.0 ?
