#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:50:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/76/7047679.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_7047679
loop_
_publ_author_name
'Liu, Yi'
'Zhao, Yue'
'Liu, Xiao-Hui'
'Kang, Yan-Shang'
'Wang, Peng'
'Sun, Wei-Yin'
_publ_section_title
;
 Novel metal-organic frameworks with high stability for selectively
 sensing nitroaromatics.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15399
_journal_page_last               15404
_journal_paper_doi               10.1039/c8dt03551b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C35 H24 N2 O11 Zn2, 2[C3H7NO],1[CH4O], 1[H2O]'
_chemical_formula_sum            'C42 H44 N4 O15 Zn2'
_chemical_formula_weight         975.55
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-21 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.228(3)
_cell_length_b                   16.090(2)
_cell_length_c                   14.644(2)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.40
_cell_volume                     4699.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25617
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.626
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0468
_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)+(0.1241P)²+3.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5570
_reflns_number_total             8212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03551b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047679--7047680.cif.'
_cod_original_cell_volume        4699.0(11)
_cod_database_code               7047679
_shelx_shelxl_version_number     2016/6
_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_min   0.765
_shelx_estimated_absorpt_t_max   0.820
_smtbx_masks_special_details
;
A solvent mask was calculated and 108.7 electrons were
found in a volume of 490.4Å^3 in 1 void.
This is consistent with the presence of
2[C3H7NO],1[CH4O], 1[H2O] per formula unit
which account for 108.0 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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
Zn1 Zn 0.15135(2) 0.49817(2) 0.37269(3) 0.01333(16) Uani 1 1 d . .
Zn2 Zn 0.29998(2) 0.50081(2) 0.41105(3) 0.01306(15) Uani 1 1 d . .
C1 C 0.6294(2) 0.6506(3) 0.1408(3) 0.0315(10) Uani 1 1 d . .
C2 C 0.64028(19) 0.5898(3) 0.2093(3) 0.0287(9) Uani 1 1 d . .
C3 C 0.70293(19) 0.5574(3) 0.2378(3) 0.0302(9) Uani 1 1 d . .
H3 H 0.709559 0.514932 0.283484 0.036 Uiso 1 1 calc R U
C4 C 0.75692(19) 0.5869(3) 0.1993(3) 0.0354(10) Uani 1 1 d . .
C5 C 0.7468(2) 0.6473(3) 0.1305(3) 0.0456(13) Uani 1 1 d . .
H5 H 0.783393 0.666752 0.103362 0.055 Uiso 1 1 calc R U
C6 C 0.6832(2) 0.6787(3) 0.1019(3) 0.0398(11) Uani 1 1 d . .
H6 H 0.676286 0.720041 0.054978 0.048 Uiso 1 1 calc R U
C7 C 0.5621(2) 0.6876(3) 0.1116(3) 0.0416(11) Uani 1 1 d . .
H7 H 0.526673 0.670800 0.142701 0.050 Uiso 1 1 calc R U
C8 C 0.5928(2) 0.5111(3) 0.3240(3) 0.0298(10) Uani 1 1 d . .
H8A H 0.627228 0.533165 0.374105 0.036 Uiso 1 1 calc R U
H8B H 0.606165 0.454585 0.307572 0.036 Uiso 1 1 calc R U
C9 C 0.5252(2) 0.5093(2) 0.3539(3) 0.0244(9) Uani 1 1 d . .
C10 C 0.4878(2) 0.5812(3) 0.3511(3) 0.0361(11) Uani 1 1 d . .
H10 H 0.504745 0.632372 0.332201 0.043 Uiso 1 1 calc R U
C11 C 0.4247(2) 0.5769(3) 0.3768(3) 0.0310(10) Uani 1 1 d . .
H11 H 0.398548 0.626121 0.374257 0.037 Uiso 1 1 calc R U
C12 C 0.4367(2) 0.4389(2) 0.4097(3) 0.0268(9) Uani 1 1 d . .
H12 H 0.419474 0.388623 0.430444 0.032 Uiso 1 1 calc R U
C13 C 0.50041(19) 0.4385(3) 0.3856(3) 0.0304(10) Uani 1 1 d . .
H13 H 0.526387 0.388982 0.391334 0.036 Uiso 1 1 calc R U
C14 C 0.8350(2) 0.5022(3) 0.2983(3) 0.0392(12) Uani 1 1 d . .
H14A H 0.815358 0.447422 0.278752 0.047 Uiso 1 1 calc R U
H14B H 0.816032 0.521508 0.352679 0.047 Uiso 1 1 calc R U
C15 C -0.0894(2) 0.4962(3) 0.3219(3) 0.0334(11) Uani 1 1 d . .
C16 C -0.0540(2) 0.5516(3) 0.3817(4) 0.0496(13) Uani 1 1 d . .
H16 H -0.076638 0.592325 0.411818 0.060 Uiso 1 1 calc R U
C17 C 0.0154(2) 0.5476(3) 0.3977(3) 0.0422(12) Uani 1 1 d . .
H17 H 0.039473 0.585843 0.440290 0.051 Uiso 1 1 calc R U
C18 C 0.0145(2) 0.4371(3) 0.3017(4) 0.0508(14) Uani 1 1 d . .
H18 H 0.038195 0.395241 0.274729 0.061 Uiso 1 1 calc R U
C19 C -0.0543(2) 0.4372(3) 0.2822(4) 0.0538(14) Uani 1 1 d . .
H19 H -0.077335 0.396763 0.241541 0.065 Uiso 1 1 calc R U
C20 C 0.22543(18) 0.3264(2) 0.1913(3) 0.0223(8) Uani 1 1 d . .
C21 C 0.16751(19) 0.2944(2) 0.1383(3) 0.0268(9) Uani 1 1 d . .
H21 H 0.125019 0.316691 0.144647 0.032 Uiso 1 1 calc R U
C22 C 0.17143(19) 0.2306(2) 0.0765(3) 0.0257(9) Uani 1 1 d . .
H22 H 0.131784 0.209373 0.040034 0.031 Uiso 1 1 calc R U
C23 C 0.23336(18) 0.1976(2) 0.0679(2) 0.0193(8) Uani 1 1 d . .
C24 C 0.2912(2) 0.2299(2) 0.1200(3) 0.0253(9) Uani 1 1 d . .
H24 H 0.333736 0.208046 0.113060 0.030 Uiso 1 1 calc R U
C25 C 0.28744(19) 0.2932(2) 0.1813(3) 0.0245(9) Uani 1 1 d . .
H25 H 0.327271 0.314571 0.217167 0.029 Uiso 1 1 calc R U
C26 C 0.22189(19) 0.3935(2) 0.2607(3) 0.0217(8) Uani 1 1 d . .
C27 C 0.2362(2) 0.3758(2) 0.5044(3) 0.0226(9) Uani 1 1 d . .
C28 C 0.22459(19) 0.6743(2) 0.5906(3) 0.0219(8) Uani 1 1 d . .
C29 C 0.1637(2) 0.7093(3) 0.6016(3) 0.0313(10) Uani 1 1 d . .
H29 H 0.123179 0.689049 0.566461 0.038 Uiso 1 1 calc R U
C30 C 0.1621(2) 0.7731(3) 0.6634(3) 0.0302(10) Uani 1 1 d . .
H30 H 0.120187 0.796074 0.671370 0.036 Uiso 1 1 calc R U
C31 C 0.22061(19) 0.8045(2) 0.7142(3) 0.0229(9) Uani 1 1 d . .
C32 C 0.2814(2) 0.7705(3) 0.7033(3) 0.0348(11) Uani 1 1 d . .
H32 H 0.321819 0.791852 0.737819 0.042 Uiso 1 1 calc R U
C33 C 0.2837(2) 0.7052(3) 0.6419(3) 0.0340(11) Uani 1 1 d . .
H33 H 0.325591 0.681514 0.634839 0.041 Uiso 1 1 calc R U
C34 C 0.2266(2) 0.6054(2) 0.5222(2) 0.0233(9) Uani 1 1 d . .
C35 C 0.2187(2) 0.6240(2) 0.2802(2) 0.0229(9) Uani 1 1 d . .
N1 N 0.39933(16) 0.50679(17) 0.4049(2) 0.0188(7) Uani 1 1 d . .
N2 N 0.04961(17) 0.49367(17) 0.3573(2) 0.0206(7) Uani 1 1 d . .
O1 O 0.55001(17) 0.7387(2) 0.0495(2) 0.0559(9) Uani 1 1 d . .
O2 O 0.58507(13) 0.5650(2) 0.2442(2) 0.0420(8) Uani 1 1 d . .
O3 O 0.82124(13) 0.5610(2) 0.2241(2) 0.0430(8) Uani 1 1 d . .
O4 O 0.27561(14) 0.42095(19) 0.3031(2) 0.0353(7) Uani 1 1 d . .
O5 O 0.16414(14) 0.41803(19) 0.2720(2) 0.0348(7) Uani 1 1 d . .
O6 O 0.29377(14) 0.40183(18) 0.4953(2) 0.0323(7) Uani 1 1 d . .
O7 O 0.18185(14) 0.40523(17) 0.4649(2) 0.0327(7) Uani 1 1 d . .
O8 O 0.17126(15) 0.57993(18) 0.4791(2) 0.0356(7) Uani 1 1 d . .
O9 O 0.28288(15) 0.57648(19) 0.5143(2) 0.0384(8) Uani 1 1 d . .
O10 O 0.16198(13) 0.59579(18) 0.2881(2) 0.0339(7) Uani 1 1 d . .
O11 O 0.27340(15) 0.59726(19) 0.3220(2) 0.0402(8) Uani 1 1 d . .
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'
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'
Zn Zn 0.2839 1.4301 '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
O5 Zn1 O8 161.38(12) . .
O5 Zn1 N2 98.50(12) . .
O8 Zn1 N2 100.12(12) . .
O5 Zn1 O10 90.50(14) . .
O8 Zn1 O10 86.53(13) . .
N2 Zn1 O10 99.67(12) . .
O5 Zn1 O7 87.35(12) . .
O8 Zn1 O7 88.13(14) . .
N2 Zn1 O7 103.64(12) . .
O10 Zn1 O7 156.66(11) . .
O5 Zn1 Zn2 84.11(8) . .
O8 Zn1 Zn2 77.31(8) . .
N2 Zn1 Zn2 175.36(9) . .
O10 Zn1 Zn2 84.10(8) . .
O7 Zn1 Zn2 72.56(8) . .
O9 Zn2 N1 107.48(12) . .
O9 Zn2 O4 156.27(12) . .
N1 Zn2 O4 96.22(12) . .
O9 Zn2 O6 88.97(13) . .
N1 Zn2 O6 103.09(12) . .
O4 Zn2 O6 86.87(13) . .
O9 Zn2 O11 87.73(13) . .
N1 Zn2 O11 95.30(12) . .
O4 Zn2 O11 88.84(15) . .
O6 Zn2 O11 161.45(12) . .
O9 Zn2 Zn1 81.67(9) . .
N1 Zn2 Zn1 166.58(9) . .
O4 Zn2 Zn1 74.77(8) . .
O6 Zn2 Zn1 86.57(8) . .
O11 Zn2 Zn1 74.90(8) . .
C6 C1 C2 119.0(4) . .
C6 C1 C7 119.8(4) . .
C2 C1 C7 121.1(4) . .
O2 C2 C3 123.4(4) . .
O2 C2 C1 115.8(4) . .
C3 C2 C1 120.9(4) . .
C2 C3 C4 119.7(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
O3 C4 C5 115.3(4) . .
O3 C4 C3 124.6(4) . .
C5 C4 C3 120.1(4) . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 120.8(4) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
O1 C7 C1 123.0(4) . .
O1 C7 H7 118.5 . .
C1 C7 H7 118.5 . .
O2 C8 C9 105.5(3) . .
O2 C8 H8A 110.6 . .
C9 C8 H8A 110.6 . .
O2 C8 H8B 110.6 . .
C9 C8 H8B 110.6 . .
H8A C8 H8B 108.8 . .
C13 C9 C10 118.9(4) . .
C13 C9 C8 121.4(3) . .
C10 C9 C8 119.7(3) . .
C9 C10 C11 118.2(4) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
N1 C11 C10 123.0(4) . .
N1 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
N1 C12 C13 122.3(4) . .
N1 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C9 C13 C12 119.5(4) . .
C9 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
O3 C14 C15 106.1(3) . 1_655
O3 C14 H14A 110.5 . .
C15 C14 H14A 110.5 1_655 .
O3 C14 H14B 110.5 . .
C15 C14 H14B 110.5 1_655 .
H14A C14 H14B 108.7 . .
C19 C15 C16 118.1(4) . .
C19 C15 C14 121.6(4) . 1_455
C16 C15 C14 120.3(4) . 1_455
C15 C16 C17 119.1(4) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
N2 C17 C16 123.4(4) . .
N2 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
N2 C18 C19 122.7(4) . .
N2 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
C15 C19 C18 119.4(5) . .
C15 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C21 C20 C25 119.2(3) . .
C21 C20 C26 121.0(3) . .
C25 C20 C26 119.7(3) . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 119.8(4) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 119.9(3) . .
C24 C23 C27 121.1(3) . 4_565
C22 C23 C27 119.0(3) . 4_565
C25 C24 C23 120.4(4) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C20 120.3(4) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
O4 C26 O5 125.0(3) . .
O4 C26 C20 117.4(3) . .
O5 C26 C20 117.6(3) . .
O7 C27 O6 125.5(3) . .
O7 C27 C23 117.5(3) . 4_566
O6 C27 C23 117.0(3) . 4_566
C29 C28 C33 119.4(3) . .
C29 C28 C34 120.1(4) . .
C33 C28 C34 120.4(3) . .
C28 C29 C30 120.0(4) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 121.0(4) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C32 C31 C30 119.5(4) . .
C32 C31 C35 119.7(4) . 4_576
C30 C31 C35 120.8(3) . 4_576
C31 C32 C33 120.1(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C28 C33 C32 120.0(4) . .
C28 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
O8 C34 O9 125.4(4) . .
O8 C34 C28 117.0(3) . .
O9 C34 C28 117.6(4) . .
O11 C35 O10 125.3(4) . .
O11 C35 C31 117.5(3) . 4_575
O10 C35 C31 117.2(3) . 4_575
C12 N1 C11 118.0(3) . .
C12 N1 Zn2 121.3(2) . .
C11 N1 Zn2 119.3(3) . .
C17 N2 C18 117.2(4) . .
C17 N2 Zn1 121.8(3) . .
C18 N2 Zn1 121.0(3) . .
C2 O2 C8 119.7(3) . .
C4 O3 C14 117.6(3) . .
C26 O4 Zn2 133.9(2) . .
C26 O5 Zn1 122.0(3) . .
C27 O6 Zn2 118.4(3) . .
C27 O7 Zn1 137.0(3) . .
C34 O8 Zn1 130.0(3) . .
C34 O9 Zn2 124.5(3) . .
C35 O10 Zn1 121.7(3) . .
C35 O11 Zn2 133.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.008(3) .
Zn1 O8 2.028(3) .
Zn1 N2 2.034(3) .
Zn1 O10 2.034(3) .
Zn1 O7 2.040(3) .
Zn1 Zn2 2.9649(7) .
Zn2 O9 2.016(3) .
Zn2 N1 2.029(3) .
Zn2 O4 2.033(3) .
Zn2 O6 2.031(3) .
Zn2 O11 2.041(3) .
C1 C6 1.386(5) .
C1 C2 1.393(6) .
C1 C7 1.482(6) .
C2 O2 1.363(4) .
C2 C3 1.369(5) .
C3 C4 1.393(5) .
C3 H3 0.9500 .
C4 O3 1.357(5) .
C4 C5 1.390(6) .
C5 C6 1.380(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O1 1.220(5) .
C7 H7 0.9500 .
C8 O2 1.443(5) .
C8 C9 1.504(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C13 1.358(5) .
C9 C10 1.379(6) .
C10 C11 1.392(5) .
C10 H10 0.9500 .
C11 N1 1.332(5) .
C11 H11 0.9500 .
C12 N1 1.324(5) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O3 1.432(5) .
C14 C15 1.514(6) 1_655
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C19 1.371(6) .
C15 C16 1.366(6) .
C16 C17 1.386(6) .
C16 H16 0.9500 .
C17 N2 1.311(5) .
C17 H17 0.9500 .
C18 N2 1.343(5) .
C18 C19 1.372(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.391(5) .
C20 C25 1.394(5) .
C20 C26 1.493(5) .
C21 C22 1.379(5) .
C21 H21 0.9500 .
C22 C23 1.386(5) .
C22 H22 0.9500 .
C23 C24 1.388(5) .
C23 C27 1.509(5) 4_565
C24 C25 1.367(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 O4 1.239(5) .
C26 O5 1.270(4) .
C27 O7 1.247(5) .
C27 O6 1.266(5) .
C28 C29 1.387(5) .
C28 C33 1.393(6) .
C28 C34 1.499(5) .
C29 C30 1.372(6) .
C29 H29 0.9500 .
C30 C31 1.384(5) .
C30 H30 0.9500 .
C31 C32 1.380(5) .
C31 C35 1.507(5) 4_576
C32 C33 1.390(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 O8 1.258(5) .
C34 O9 1.252(5) .
C35 O11 1.248(5) .
C35 O10 1.257(5) .
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 -0.023 0.319 0.016 1929.0 435.0 '2 DMF,MeOH, H2O'
