#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:50:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/76/7047680.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_7047680
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 Co2, 2[C3H7NO],2[CH4O], 1[H2O]'
_chemical_formula_sum            'C43 H48 Co2 N4 O16'
_chemical_formula_weight         994.71
_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                 100.1780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2688(10)
_cell_length_b                   16.1961(7)
_cell_length_c                   14.5060(6)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.40
_cell_volume                     4687.0(4)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.035
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0368
_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)+(0.0600P)²+2.7694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6474
_reflns_number_total             8235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03551b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047679--7047680.cif.'
_cod_database_code               7047680
_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   0.847
_shelx_estimated_absorpt_t_max   0.879
_smtbx_masks_special_details
;
A solvent mask was calculated and 125.3 electrons were
found in a volume of 487.8Å^3 in 2 void.
This is consistent with the presence of
2[C3H7NO],2[CH4O], 1[H2O] per formula unit
which account for 126.0 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
Co1 Co 0.29883(2) 0.49914(2) 0.91206(2) 0.01130(10) Uani 1 1 d . .
Co2 Co 0.15076(2) 0.50184(2) 0.87074(2) 0.01112(10) Uani 1 1 d . .
C1 C 0.62696(13) 0.34471(17) 0.64184(18) 0.0360(6) Uani 1 1 d . .
C2 C 0.63846(13) 0.40700(17) 0.71008(18) 0.0350(6) Uani 1 1 d . .
C3 C 0.70180(12) 0.43963(17) 0.73906(18) 0.0350(6) Uani 1 1 d . .
H3 H 0.708959 0.482380 0.784573 0.042 Uiso 1 1 calc R U
C4 C 0.75449(13) 0.40889(19) 0.70058(19) 0.0397(7) Uani 1 1 d . .
C5 C 0.74400(15) 0.3480(2) 0.6317(2) 0.0510(8) Uani 1 1 d . .
H5 H 0.780287 0.328445 0.604350 0.061 Uiso 1 1 calc R U
C6 C 0.68111(14) 0.31673(19) 0.6040(2) 0.0456(7) Uani 1 1 d . .
H6 H 0.674238 0.274711 0.557595 0.055 Uiso 1 1 calc R U
C7 C 0.56048(15) 0.30842(18) 0.6133(2) 0.0449(7) Uani 1 1 d . .
H7 H 0.525456 0.326538 0.644189 0.054 Uiso 1 1 calc R U
C8 C 0.59127(13) 0.48634(18) 0.82399(19) 0.0372(7) Uani 1 1 d . .
H8A H 0.604295 0.542289 0.806340 0.045 Uiso 1 1 calc R U
H8B H 0.626161 0.465273 0.875053 0.045 Uiso 1 1 calc R U
C9 C 0.52429(13) 0.48845(16) 0.85440(18) 0.0304(6) Uani 1 1 d . .
C10 C 0.49862(12) 0.56083(16) 0.88431(18) 0.0327(6) Uani 1 1 d . .
H10 H 0.524034 0.610395 0.888273 0.039 Uiso 1 1 calc R U
C11 C 0.43554(12) 0.56032(15) 0.90842(18) 0.0301(6) Uani 1 1 d . .
H11 H 0.418364 0.610458 0.928612 0.036 Uiso 1 1 calc R U
C12 C 0.42381(13) 0.42164(16) 0.87859(19) 0.0354(6) Uani 1 1 d . .
H12 H 0.398096 0.372473 0.877274 0.043 Uiso 1 1 calc R U
C13 C 0.48627(13) 0.41757(17) 0.8539(2) 0.0393(7) Uani 1 1 d . .
H13 H 0.503163 0.366229 0.836516 0.047 Uiso 1 1 calc R U
C14 C 0.83458(14) 0.49352(18) 0.8001(2) 0.0425(7) Uani 1 1 d . .
H14A H 0.816854 0.474441 0.855803 0.051 Uiso 1 1 calc R U
H14B H 0.814611 0.547950 0.780686 0.051 Uiso 1 1 calc R U
C15 C -0.09021(14) 0.49936(17) 0.8216(2) 0.0371(7) Uani 1 1 d . .
C16 C -0.05641(17) 0.5589(3) 0.7847(3) 0.0866(15) Uani 1 1 d . .
H16 H -0.080111 0.600386 0.745965 0.104 Uiso 1 1 calc R U
C17 C 0.01352(16) 0.5595(2) 0.8037(3) 0.0796(14) Uani 1 1 d . .
H17 H 0.036262 0.602253 0.777199 0.095 Uiso 1 1 calc R U
C18 C 0.01537(15) 0.4512(3) 0.8977(3) 0.0731(13) Uani 1 1 d . .
H18 H 0.039851 0.413389 0.940790 0.088 Uiso 1 1 calc R U
C19 C -0.05330(16) 0.4469(3) 0.8829(3) 0.0847(15) Uani 1 1 d . .
H19 H -0.074928 0.407196 0.915522 0.102 Uiso 1 1 calc R U
C20 C 0.22426(13) 0.67221(15) 0.68818(17) 0.0299(6) Uani 1 1 d . .
C21 C 0.28615(12) 0.70314(15) 0.67874(17) 0.0301(6) Uani 1 1 d . .
H21 H 0.325638 0.679798 0.714202 0.036 Uiso 1 1 calc R U
C22 C 0.29122(13) 0.76773(16) 0.61818(17) 0.0300(6) Uani 1 1 d . .
H22 H 0.334027 0.788681 0.612150 0.036 Uiso 1 1 calc R U
C23 C 0.23369(12) 0.80197(15) 0.56617(16) 0.0277(5) Uani 1 1 d . .
C24 C 0.17147(13) 0.76994(16) 0.57429(18) 0.0341(6) Uani 1 1 d . .
H24 H 0.131990 0.792470 0.537919 0.041 Uiso 1 1 calc R U
C25 C 0.16671(13) 0.70526(16) 0.63522(18) 0.0342(6) Uani 1 1 d . .
H25 H 0.124032 0.683568 0.640700 0.041 Uiso 1 1 calc R U
C26 C 0.21934(12) 0.60464(15) 0.75743(16) 0.0276(5) Uani 1 1 d . .
C27 C 0.23802(13) 0.62557(15) 1.00353(17) 0.0288(6) Uani 1 1 d . .
C28 C 0.22418(12) 0.32834(15) 1.09362(17) 0.0278(5) Uani 1 1 d . .
C29 C 0.16397(13) 0.29096(17) 1.10140(19) 0.0380(7) Uani 1 1 d . .
H29 H 0.123488 0.310272 1.064477 0.046 Uiso 1 1 calc R U
C30 C 0.16227(13) 0.27424(17) 0.66247(19) 0.0378(7) Uani 1 1 d . .
H30 H 0.120678 0.299384 0.667346 0.045 Uiso 1 1 calc R U
C31 C 0.22079(12) 0.30297(15) 0.71641(17) 0.0300(6) Uani 1 1 d . .
C32 C 0.28082(13) 0.26544(17) 0.7095(2) 0.0415(7) Uani 1 1 d . .
H32 H 0.321151 0.284539 0.746974 0.050 Uiso 1 1 calc R U
C33 C 0.28278(13) 0.29995(17) 1.1482(2) 0.0403(7) Uani 1 1 d . .
H33 H 0.324375 0.325282 1.143773 0.048 Uiso 1 1 calc R U
C34 C 0.22578(12) 0.39702(15) 1.02536(17) 0.0284(6) Uani 1 1 d . .
C35 C 0.21880(12) 0.37534(15) 0.78052(17) 0.0275(5) Uani 1 1 d . .
N1 N 0.39783(10) 0.49260(11) 0.90454(14) 0.0248(5) Uani 1 1 d . .
N2 N 0.04945(11) 0.50426(12) 0.85618(16) 0.0287(5) Uani 1 1 d . .
O1 O 0.54724(11) 0.25577(13) 0.55176(16) 0.0571(6) Uani 1 1 d . .
O2 O 0.58340(9) 0.43201(13) 0.74479(14) 0.0470(5) Uani 1 1 d . .
O3 O 0.81932(9) 0.43472(14) 0.72494(14) 0.0509(6) Uani 1 1 d . .
O4 O 0.27261(9) 0.57239(11) 0.79741(12) 0.0375(5) Uani 1 1 d . .
O5 O 0.16138(9) 0.58520(12) 0.77097(13) 0.0388(5) Uani 1 1 d . .
O6 O 0.29545(9) 0.60183(11) 0.99217(12) 0.0360(4) Uani 1 1 d . .
O7 O 0.18334(9) 0.59232(11) 0.96716(13) 0.0388(5) Uani 1 1 d . .
O8 O 0.28169(9) 0.42914(11) 1.02149(12) 0.0380(5) Uani 1 1 d . .
O9 O 0.17087(9) 0.41805(11) 0.97709(12) 0.0368(4) Uani 1 1 d . .
O10 O 0.27349(9) 0.39769(11) 0.82920(13) 0.0390(5) Uani 1 1 d . .
O11 O 0.16295(9) 0.40834(11) 0.78177(13) 0.0376(5) 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'
Co Co 0.3494 0.9721 '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
O8 Co1 N1 108.66(8) . .
O8 Co1 O4 155.28(8) . .
N1 Co1 O4 95.99(8) . .
O8 Co1 O6 88.98(7) . .
N1 Co1 O6 101.91(7) . .
O4 Co1 O6 87.71(8) . .
O8 Co1 O10 87.19(8) . .
N1 Co1 O10 94.27(7) . .
O4 Co1 O10 89.19(8) . .
O6 Co1 O10 163.76(7) . .
O8 Co1 Co2 81.89(5) . .
N1 Co1 Co2 165.30(6) . .
O4 Co1 Co2 73.53(5) . .
O6 Co1 Co2 88.18(5) . .
O10 Co1 Co2 75.66(5) . .
O5 Co2 N2 98.44(8) . .
O5 Co2 O11 90.16(9) . .
N2 Co2 O11 100.53(8) . .
O5 Co2 O9 162.63(8) . .
N2 Co2 O9 98.91(8) . .
O11 Co2 O9 87.37(8) . .
O5 Co2 O7 87.06(8) . .
N2 Co2 O7 104.79(8) . .
O11 Co2 O7 154.66(7) . .
O9 Co2 O7 87.84(8) . .
O5 Co2 Co1 85.53(5) . .
N2 Co2 Co1 174.37(6) . .
O11 Co2 Co1 83.38(5) . .
O9 Co2 Co1 77.11(5) . .
O7 Co2 Co1 71.30(5) . .
C6 C1 C2 118.0(2) . .
C6 C1 C7 120.7(3) . .
C2 C1 C7 121.2(2) . .
O2 C2 C3 123.4(2) . .
O2 C2 C1 115.4(2) . .
C3 C2 C1 121.2(2) . .
C4 C3 C2 118.8(3) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
O3 C4 C3 124.2(3) . .
O3 C4 C5 114.9(2) . .
C3 C4 C5 120.9(2) . .
C6 C5 C4 119.4(3) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C1 121.7(3) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
O1 C7 C1 123.8(3) . .
O1 C7 H7 118.1 . .
C1 C7 H7 118.1 . .
O2 C8 C9 105.7(2) . .
O2 C8 H8A 110.6 . .
C9 C8 H8A 110.6 . .
O2 C8 H8B 110.6 . .
C9 C8 H8B 110.6 . .
H8A C8 H8B 108.7 . .
C13 C9 C10 117.7(2) . .
C13 C9 C8 120.8(2) . .
C10 C9 C8 121.4(2) . .
C9 C10 C11 119.3(2) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
N1 C11 C10 122.9(2) . .
N1 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N1 C12 C13 122.5(2) . .
N1 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C12 C13 C9 119.8(2) . .
C12 C13 H13 120.1 . .
C9 C13 H13 120.1 . .
O3 C14 C15 105.8(2) . 1_655
O3 C14 H14A 110.6 . .
C15 C14 H14A 110.6 1_655 .
O3 C14 H14B 110.6 . .
C15 C14 H14B 110.6 1_655 .
H14A C14 H14B 108.7 . .
C16 C15 C19 116.7(3) . .
C16 C15 C14 122.1(3) . 1_455
C19 C15 C14 121.2(3) . 1_455
C15 C16 C17 119.8(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
N2 C17 C16 123.5(3) . .
N2 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
N2 C18 C19 124.3(3) . .
N2 C18 H18 117.9 . .
C19 C18 H18 117.9 . .
C15 C19 C18 119.8(3) . .
C15 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C25 119.7(2) . .
C21 C20 C26 120.0(2) . .
C25 C20 C26 120.3(2) . .
C20 C21 C22 120.6(2) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C21 C22 C23 119.9(2) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 119.6(2) . .
C22 C23 C27 120.6(2) . 4_575
C24 C23 C27 119.8(2) . 4_575
C25 C24 C23 120.2(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C20 120.0(2) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
O4 C26 O5 125.1(2) . .
O4 C26 C20 117.5(2) . .
O5 C26 C20 117.3(2) . .
O7 C27 O6 125.2(2) . .
O7 C27 C23 116.6(2) . 4_576
O6 C27 C23 118.2(2) . 4_576
C33 C28 C29 119.2(2) . .
C33 C28 C34 120.7(2) . .
C29 C28 C34 120.2(2) . .
C30 C29 C28 120.5(2) 4_566 .
C30 C29 H29 119.7 4_566 .
C28 C29 H29 119.7 . .
C31 C30 C29 120.3(2) . 4_565
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 4_565 .
C32 C31 C30 119.4(2) . .
C32 C31 C35 120.6(2) . .
C30 C31 C35 120.0(2) . .
C31 C32 C33 120.6(2) . 4_565
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 4_565 .
C28 C33 C32 120.1(2) . 4_566
C28 C33 H33 120.0 . .
C32 C33 H33 120.0 4_566 .
O9 C34 O8 125.5(2) . .
O9 C34 C28 116.9(2) . .
O8 C34 C28 117.6(2) . .
O11 C35 O10 125.2(2) . .
O11 C35 C31 117.7(2) . .
O10 C35 C31 117.1(2) . .
C11 N1 C12 117.7(2) . .
C11 N1 Co1 121.30(16) . .
C12 N1 Co1 119.92(16) . .
C17 N2 C18 115.5(3) . .
C17 N2 Co2 121.5(2) . .
C18 N2 Co2 123.01(19) . .
C2 O2 C8 119.7(2) . .
C4 O3 C14 117.8(2) . .
C26 O4 Co1 134.74(17) . .
C26 O5 Co2 119.85(16) . .
C27 O6 Co1 116.57(16) . .
C27 O7 Co2 138.00(17) . .
C34 O8 Co1 123.11(16) . .
C34 O9 Co2 129.96(17) . .
C35 O10 Co1 131.72(17) . .
C35 O11 Co2 122.52(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O8 2.0300(17) .
Co1 N1 2.031(2) .
Co1 O4 2.0355(17) .
Co1 O6 2.0370(17) .
Co1 O10 2.0469(17) .
Co1 Co2 2.9552(4) .
Co2 O5 2.0183(18) .
Co2 N2 2.027(2) .
Co2 O11 2.0329(17) .
Co2 O9 2.0410(17) .
Co2 O7 2.0527(17) .
C1 C6 1.387(4) .
C1 C2 1.404(4) .
C1 C7 1.461(4) .
C2 O2 1.365(3) .
C2 C3 1.383(4) .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 O3 1.365(3) .
C4 C5 1.393(4) .
C5 C6 1.365(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O1 1.230(3) .
C7 H7 0.9500 .
C8 O2 1.433(3) .
C8 C9 1.500(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C13 1.382(4) .
C9 C10 1.383(4) .
C10 C11 1.384(3) .
C10 H10 0.9500 .
C11 N1 1.332(3) .
C11 H11 0.9500 .
C12 N1 1.345(3) .
C12 C13 1.377(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O3 1.439(3) .
C14 C15 1.504(4) 1_655
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.347(4) .
C15 C19 1.356(4) .
C16 C17 1.395(4) .
C16 H16 0.9500 .
C17 N2 1.309(4) .
C17 H17 0.9500 .
C18 N2 1.314(4) .
C18 C19 1.372(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.380(3) .
C20 C25 1.386(3) .
C20 C26 1.501(3) .
C21 C22 1.382(3) .
C21 H21 0.9500 .
C22 C23 1.388(3) .
C22 H22 0.9500 .
C23 C24 1.388(3) .
C23 C27 1.496(3) 4_575
C24 C25 1.385(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 O4 1.247(3) .
C26 O5 1.265(3) .
C27 O7 1.261(3) .
C27 O6 1.264(3) .
C28 C33 1.385(3) .
C28 C29 1.385(4) .
C28 C34 1.493(3) .
C29 C30 1.383(4) 4_566
C29 H29 0.9500 .
C30 C31 1.381(3) .
C30 H30 0.9500 .
C31 C32 1.380(4) .
C31 C35 1.501(3) .
C32 C33 1.388(4) 4_565
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 O9 1.253(3) .
C34 O8 1.257(3) .
C35 O11 1.255(3) .
C35 O10 1.258(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 O9 0.95 2.62 3.204(4) 120.5 . yes
C17 H17 O5 0.95 2.57 3.144(4) 119.3 . yes
C12 H12 O10 0.95 2.53 3.029(3) 112.8 . yes
C11 H11 O1 0.95 2.46 3.226(3) 138.0 2_656 yes
C8 H8B O6 0.99 2.52 3.501(3) 172.9 3_667 yes
C18 H18 O9 0.95 2.62 3.204(4) 120.5 . yes
C17 H17 O5 0.95 2.57 3.144(4) 119.3 . yes
C12 H12 O10 0.95 2.53 3.029(3) 112.8 . yes
C11 H11 O1 0.95 2.46 3.226(3) 138.0 2_656 yes
C8 H8B O6 0.99 2.52 3.501(3) 172.9 3_667 yes
C8 H8B O6 0.99 2.52 3.501(3) 172.9 3_667 yes
C11 H11 O1 0.95 2.46 3.226(3) 138.0 2_656 yes
C12 H12 O10 0.95 2.53 3.029(3) 112.8 . yes
C17 H17 O5 0.95 2.57 3.144(4) 119.3 . yes
C18 H18 O9 0.95 2.62 3.204(4) 120.5 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 O2 -180.0(3) . .
C7 C1 C2 O2 -1.8(4) . .
C6 C1 C2 C3 -0.1(4) . .
C7 C1 C2 C3 178.1(3) . .
O2 C2 C3 C4 178.9(3) . .
C1 C2 C3 C4 -1.0(4) . .
C2 C3 C4 O3 -178.5(3) . .
C2 C3 C4 C5 2.0(4) . .
O3 C4 C5 C6 178.5(3) . .
C3 C4 C5 C6 -1.9(5) . .
C4 C5 C6 C1 0.8(5) . .
C2 C1 C6 C5 0.2(5) . .
C7 C1 C6 C5 -178.0(3) . .
C6 C1 C7 O1 -4.5(5) . .
C2 C1 C7 O1 177.4(3) . .
O2 C8 C9 C13 39.7(3) . .
O2 C8 C9 C10 -140.7(3) . .
C13 C9 C10 C11 -2.7(4) . .
C8 C9 C10 C11 177.6(2) . .
C9 C10 C11 N1 0.3(4) . .
N1 C12 C13 C9 -0.6(4) . .
C10 C9 C13 C12 2.9(4) . .
C8 C9 C13 C12 -177.5(3) . .
C19 C15 C16 C17 5.8(6) . .
C14 C15 C16 C17 -177.3(4) 1_455 .
C15 C16 C17 N2 0.3(8) . .
C16 C15 C19 C18 -6.1(6) . .
C14 C15 C19 C18 176.9(4) 1_455 .
N2 C18 C19 C15 0.4(7) . .
C25 C20 C21 C22 1.2(4) . .
C26 C20 C21 C22 -177.2(2) . .
C20 C21 C22 C23 -0.1(4) . .
C21 C22 C23 C24 -1.1(4) . .
C21 C22 C23 C27 177.2(2) . 4_575
C22 C23 C24 C25 1.2(4) . .
C27 C23 C24 C25 -177.1(2) 4_575 .
C23 C24 C25 C20 -0.1(4) . .
C21 C20 C25 C24 -1.1(4) . .
C26 C20 C25 C24 177.3(2) . .
C21 C20 C26 O4 -7.6(4) . .
C25 C20 C26 O4 174.1(2) . .
C21 C20 C26 O5 172.1(2) . .
C25 C20 C26 O5 -6.3(4) . .
C33 C28 C29 C30 -0.4(4) . 4_566
C34 C28 C29 C30 178.1(3) . 4_566
C29 C30 C31 C32 -0.7(4) 4_565 .
C29 C30 C31 C35 178.2(3) 4_565 .
C30 C31 C32 C33 0.7(4) . 4_565
C35 C31 C32 C33 -178.2(3) . 4_565
C29 C28 C33 C32 0.3(4) . 4_566
C34 C28 C33 C32 -178.2(3) . 4_566
C33 C28 C34 O9 178.5(3) . .
C29 C28 C34 O9 0.0(4) . .
C33 C28 C34 O8 -1.9(4) . .
C29 C28 C34 O8 179.6(2) . .
C32 C31 C35 O11 178.0(3) . .
C30 C31 C35 O11 -0.9(4) . .
C32 C31 C35 O10 -2.4(4) . .
C30 C31 C35 O10 178.7(3) . .
C10 C11 N1 C12 2.0(4) . .
C10 C11 N1 Co1 -166.1(2) . .
C13 C12 N1 C11 -1.8(4) . .
C13 C12 N1 Co1 166.5(2) . .
C16 C17 N2 C18 -5.9(6) . .
C16 C17 N2 Co2 173.9(4) . .
C19 C18 N2 C17 5.6(6) . .
C19 C18 N2 Co2 -174.2(4) . .
C3 C2 O2 C8 -8.9(4) . .
C1 C2 O2 C8 171.0(2) . .
C9 C8 O2 C2 -169.7(2) . .
C3 C4 O3 C14 4.6(4) . .
C5 C4 O3 C14 -175.9(3) . .
C15 C14 O3 C4 170.8(2) 1_655 .
O5 C26 O4 Co1 -14.8(4) . .
C20 C26 O4 Co1 164.81(17) . .
O4 C26 O5 Co2 4.8(4) . .
C20 C26 O5 Co2 -174.83(16) . .
O7 C27 O6 Co1 -2.2(3) . .
C23 C27 O6 Co1 176.74(16) 4_576 .
O6 C27 O7 Co2 -7.3(4) . .
C23 C27 O7 Co2 173.75(17) 4_576 .
O9 C34 O8 Co1 -17.9(4) . .
C28 C34 O8 Co1 162.56(16) . .
O8 C34 O9 Co2 5.2(4) . .
C28 C34 O9 Co2 -175.22(16) . .
O11 C35 O10 Co1 -9.6(4) . .
C31 C35 O10 Co1 170.88(17) . .
O10 C35 O11 Co2 -3.7(4) . .
C31 C35 O11 Co2 175.87(16) . .
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 -0.004 -0.010 -0.013 1948.0 500.0 '2 DMF,2MeOH, H2O'
