#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:51:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705350.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_7705350
loop_
_publ_author_name
'Menzel, Saskia'
'Millan, Simon'
'Höfert, Simon-Patrick'
'Nuhnen, Alexander'
'Gökpinar, Serkan'
'Schmitz, Alexa'
'Janiak, Christoph'
_publ_section_title
;
 Increase of network hydrophilicity from sql to lvt supramolecular isomers
 of Cu-MOFs with the bifunctional
 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoate linker.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12854
_journal_page_last               12864
_journal_paper_doi               10.1039/d0dt02642e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H22 Cu N4 O4, C3 H7 N O'
_chemical_formula_sum            'C27 H29 Cu N5 O5'
_chemical_formula_weight         567.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.201(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0436(8)
_cell_length_b                   17.2646(14)
_cell_length_c                   17.3187(14)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.402
_cell_measurement_theta_min      2.359
_cell_volume                     2898.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND 4.3.1 (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.696
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide/water'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0302P)²+44.6080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5474
_reflns_number_total             6386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02642e2.cif
_cod_data_source_block           mo_SH_Saskia_2_1_1M_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7705350--7705352.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705350
_shelx_shelxl_version_number     2017/1
_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   0.925
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.24500(7) 0.49511(4) 0.52068(4) 0.0107(2) Uani 1 1 d . . . . .
O1 O 0.2978(4) 0.4012(2) 0.5862(2) 0.0116(8) Uani 1 1 d . . . . .
N1 N 0.7839(5) 0.0370(3) 0.8633(3) 0.0132(10) Uani 1 1 d . . . . .
H1 H 0.847(8) -0.004(5) 0.883(4) 0.020 Uiso 1 1 d . U . . .
C1 C 0.7510(6) 0.0810(3) 0.7976(4) 0.0138(12) Uani 1 1 d . . . . .
N2 N 0.7275(5) 0.0652(3) 0.9209(3) 0.0114(10) Uani 1 1 d . . . . .
O2 O 0.5038(4) 0.4396(2) 0.5767(3) 0.0145(9) Uani 1 1 d . . . . .
C2 C 0.6662(6) 0.1403(3) 0.8108(3) 0.0128(11) Uani 1 1 d . . . . .
O3 O 0.1833(5) 0.5898(2) 0.4606(2) 0.0146(9) Uani 1 1 d . . . . .
N3 N -0.2528(6) 0.9672(3) 0.1842(3) 0.0165(11) Uani 1 1 d . . . . .
H3 H -0.316(9) 0.999(5) 0.175(5) 0.025 Uiso 1 1 d . U . . .
C3 C 0.6527(6) 0.1269(3) 0.8897(3) 0.0118(11) Uani 1 1 d . . . . .
N4 N -0.2091(5) 0.9426(3) 0.1201(3) 0.0121(10) Uani 1 1 d . . . . .
O4 O -0.0166(5) 0.5320(3) 0.4022(3) 0.0223(10) Uani 1 1 d . . . . .
C4 C 0.7974(7) 0.0587(4) 0.7254(4) 0.0198(13) Uani 1 1 d . . . . .
H4A H 0.738938 0.016733 0.697005 0.030 Uiso 1 1 calc R U . . .
H4B H 0.893507 0.041160 0.742026 0.030 Uiso 1 1 calc R U . . .
H4C H 0.790195 0.103575 0.689923 0.030 Uiso 1 1 calc R U . . .
N5 N 0.0665(10) 0.6381(5) 0.0357(5) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.5679(7) 0.1681(4) 0.9356(4) 0.0193(13) Uani 1 1 d . . . . .
H5A H 0.551276 0.221424 0.916044 0.029 Uiso 1 1 calc R U . . .
H5B H 0.617144 0.168687 0.992513 0.029 Uiso 1 1 calc R U . . .
H5C H 0.479484 0.141303 0.928472 0.029 Uiso 1 1 calc R U . . .
O5 O -0.0466(15) 0.5671(7) 0.1080(6) 0.119(5) Uani 1 1 d . . . . .
C6 C 0.6058(6) 0.2050(3) 0.7578(3) 0.0141(12) Uani 1 1 d . . . . .
C7 C 0.6855(6) 0.2474(4) 0.7172(4) 0.0172(13) Uani 1 1 d . . . . .
H7 H 0.779617 0.234120 0.723677 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6278(6) 0.3086(4) 0.6676(4) 0.0174(13) Uani 1 1 d . . . . .
H8 H 0.683251 0.337283 0.640950 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4910(6) 0.3282(3) 0.6565(4) 0.0132(12) Uani 1 1 d . . . . .
C10 C 0.4097(6) 0.2866(4) 0.6961(4) 0.0181(13) Uani 1 1 d . . . . .
H10 H 0.315198 0.299616 0.688515 0.022 Uiso 1 1 calc R U . . .
C19 C -0.0980(7) 0.7179(4) 0.2355(3) 0.0159(12) Uani 1 1 d . . . . .
H19 H -0.143830 0.712528 0.180356 0.019 Uiso 1 1 calc R U . . .
C18 C -0.0798(6) 0.7919(3) 0.2704(3) 0.0118(11) Uani 1 1 d . . . . .
C17 C -0.0703(7) 0.8348(4) 0.0893(3) 0.0167(12) Uani 1 1 d . . . . .
H17A H -0.128202 0.791107 0.064642 0.025 Uiso 1 1 calc R U . . .
H17B H 0.019559 0.815576 0.120361 0.025 Uiso 1 1 calc R U . . .
H17C H -0.057231 0.869938 0.047405 0.025 Uiso 1 1 calc R U . . .
C16 C -0.2567(8) 0.9338(4) 0.3215(4) 0.0281(16) Uani 1 1 d . . . . .
H16A H -0.352121 0.952437 0.308317 0.042 Uiso 1 1 calc R U . . .
H16B H -0.195759 0.972777 0.353779 0.042 Uiso 1 1 calc R U . . .
H16C H -0.249665 0.885390 0.351892 0.042 Uiso 1 1 calc R U . . .
C15 C -0.1388(6) 0.8773(3) 0.1431(3) 0.0109(11) Uani 1 1 d . . . . .
C14 C -0.1400(6) 0.8603(3) 0.2238(3) 0.0114(11) Uani 1 1 d . . . . .
C13 C -0.2146(6) 0.9197(3) 0.2461(4) 0.0142(12) Uani 1 1 d . . . . .
C11 C 0.4678(7) 0.2260(4) 0.7469(4) 0.0188(13) Uani 1 1 d . . . . .
H11 H 0.412653 0.198513 0.774618 0.023 Uiso 1 1 calc R U . . .
C20 C -0.0498(6) 0.6527(3) 0.2808(4) 0.0142(12) Uani 1 1 d . . . . .
H20 H -0.064466 0.602952 0.256687 0.017 Uiso 1 1 calc R U . . .
C21 C 0.0199(6) 0.6596(3) 0.3614(4) 0.0130(11) Uani 1 1 d . . . . .
C22 C 0.0436(6) 0.7326(4) 0.3961(4) 0.0143(12) Uani 1 1 d . . . . .
H22 H 0.095185 0.737758 0.450299 0.017 Uiso 1 1 calc R U . . .
C23 C -0.0078(6) 0.7980(4) 0.3517(4) 0.0149(12) Uani 1 1 d . . . . .
H23 H 0.005626 0.847532 0.376472 0.018 Uiso 1 1 calc R U . . .
C24 C 0.0635(6) 0.5879(3) 0.4109(3) 0.0125(11) Uani 1 1 d . . . . .
C25 C 0.0520(15) 0.6104(7) 0.1046(6) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.118460 0.623713 0.152806 0.077 Uiso 1 1 calc R U . . .
C26 C -0.0229(18) 0.6180(10) -0.0390(8) 0.097(5) Uani 1 1 d . . . . .
H26A H -0.035927 0.662923 -0.074849 0.146 Uiso 1 1 calc R U . . .
H26B H -0.112239 0.601854 -0.031602 0.146 Uiso 1 1 calc R U . . .
H26C H 0.017439 0.575302 -0.062591 0.146 Uiso 1 1 calc R U . . .
C27 C 0.1775(17) 0.6889(11) 0.0333(10) 0.107(6) Uani 1 1 d . . . . .
H27A H 0.245458 0.660928 0.012358 0.160 Uiso 1 1 calc R U . . .
H27B H 0.221450 0.707468 0.087483 0.160 Uiso 1 1 calc R U . . .
H27C H 0.141822 0.733063 -0.001448 0.160 Uiso 1 1 calc R U . . .
C12 C 0.4271(6) 0.3946(3) 0.6021(3) 0.0093(11) 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'
Cu Cu 0.3201 1.2651 '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
O3 Cu1 O1 175.74(19) . . ?
O3 Cu1 N4 88.73(19) . 4_676 ?
O1 Cu1 N4 88.82(18) . 4_676 ?
O3 Cu1 N2 91.84(19) . 4_565 ?
O1 Cu1 N2 91.10(18) . 4_565 ?
N4 Cu1 N2 171.6(2) 4_676 4_565 ?
C12 O1 Cu1 107.8(4) . . ?
C1 N1 N2 111.3(5) . . ?
C1 N1 H1 136(5) . . ?
N2 N1 H1 112(5) . . ?
N1 C1 C2 107.7(5) . . ?
N1 C1 C4 120.3(5) . . ?
C2 C1 C4 131.8(6) . . ?
C3 N2 N1 106.7(5) . . ?
C3 N2 Cu1 133.1(4) . 4_666 ?
N1 N2 Cu1 119.5(4) . 4_666 ?
C1 C2 C3 104.8(5) . . ?
C1 C2 C6 128.8(5) . . ?
C3 C2 C6 126.3(5) . . ?
C24 O3 Cu1 116.6(4) . . ?
C13 N3 N4 112.3(5) . . ?
C13 N3 H3 128(6) . . ?
N4 N3 H3 116(6) . . ?
N2 C3 C2 109.4(5) . . ?
N2 C3 C5 120.4(5) . . ?
C2 C3 C5 130.2(5) . . ?
C15 N4 N3 106.1(5) . . ?
C15 N4 Cu1 134.6(4) . 4_575 ?
N3 N4 Cu1 119.2(4) . 4_575 ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C25 N5 C26 122.9(11) . . ?
C25 N5 C27 121.1(11) . . ?
C26 N5 C27 116.0(11) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.3(5) . . ?
C11 C6 C2 120.9(5) . . ?
C7 C6 C2 120.8(6) . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 C12 121.1(5) . . ?
C10 C9 C12 119.2(5) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C18 C23 118.2(5) . . ?
C19 C18 C14 120.4(5) . . ?
C23 C18 C14 121.3(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C15 C14 109.0(5) . . ?
N4 C15 C17 121.6(5) . . ?
C14 C15 C17 129.4(5) . . ?
C13 C14 C15 105.4(5) . . ?
C13 C14 C18 128.1(5) . . ?
C15 C14 C18 126.5(5) . . ?
N3 C13 C14 107.2(5) . . ?
N3 C13 C16 121.2(6) . . ?
C14 C13 C16 131.6(6) . . ?
C10 C11 C6 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 C24 120.6(5) . . ?
C20 C21 C24 119.8(5) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
O4 C24 O3 124.4(5) . . ?
O4 C24 C21 119.2(5) . . ?
O3 C24 C21 116.3(5) . . ?
O5 C25 N5 122.0(11) . . ?
O5 C25 H25 119.0 . . ?
N5 C25 H25 119.0 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C12 O1 124.2(5) . . ?
O2 C12 C9 119.2(5) . . ?
O1 C12 C9 116.7(5) . . ?
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 O3 1.949(4) . ?
Cu1 O1 1.970(4) . ?
Cu1 N4 1.980(5) 4_676 ?
Cu1 N2 1.986(5) 4_565 ?
O1 C12 1.260(7) . ?
N1 C1 1.336(8) . ?
N1 N2 1.359(7) . ?
N1 H1 0.95(8) . ?
C1 C2 1.388(8) . ?
C1 C4 1.495(8) . ?
N2 C3 1.334(7) . ?
O2 C12 1.253(7) . ?
C2 C3 1.426(8) . ?
C2 C6 1.473(8) . ?
O3 C24 1.284(7) . ?
N3 C13 1.324(8) . ?
N3 N4 1.364(7) . ?
N3 H3 0.82(9) . ?
C3 C5 1.490(8) . ?
N4 C15 1.336(7) . ?
O4 C24 1.241(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C25 1.329(13) . ?
N5 C26 1.411(14) . ?
N5 C27 1.428(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O5 C25 1.254(15) . ?
C6 C11 1.396(9) . ?
C6 C7 1.402(9) . ?
C7 C8 1.390(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(8) . ?
C9 C12 1.515(8) . ?
C10 C11 1.393(8) . ?
C10 H10 0.9500 . ?
C19 C20 1.384(8) . ?
C19 C18 1.405(8) . ?
C19 H19 0.9500 . ?
C18 C23 1.407(8) . ?
C18 C14 1.468(8) . ?
C17 C15 1.488(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 C13 1.493(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 C14 1.430(8) . ?
C14 C13 1.384(8) . ?
C11 H11 0.9500 . ?
C20 C21 1.393(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(8) . ?
C21 C24 1.504(8) . ?
C22 C23 1.387(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
N1 H1 O2 0.95(8) 1.77(8) 2.700(7) 165(7) 2_646
N3 H3 O4 0.82(9) 1.94(8) 2.653(7) 145(8) 2_455
C5 H5B O1 0.98 2.42 3.226(7) 139.7 4_666
C17 H17C O2 0.98 2.64 3.603(8) 168.6 2
C26 H26C O5 0.98 2.62 3.54(2) 157.1 3_565
