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#$Date: 2025-07-06 20:13:02 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718053.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_7718053
loop_
_publ_author_name
'Teixeira, Michaël'
'Louis, Benoît'
'Baudron, Stéphane A'
_publ_section_title
;
 A blessing and a curse: impact of urea derivatives on the secondary
 building unit of Ca-MOFs prepared in deep eutectic solvents.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5006
_journal_page_last               5016
_journal_paper_doi               10.1039/d4dt03254c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C15 H12 Ca N2 O5'
_chemical_formula_sum            'C15 H12 Ca N2 O5'
_chemical_formula_weight         340.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-19 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.396(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6335(16)
_cell_length_b                   6.6713(3)
_cell_length_c                   19.3696(10)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.28
_cell_measurement_theta_min      3.92
_cell_volume                     2916.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9480
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.507
_diffrn_reflns_theta_max         66.507
_diffrn_reflns_theta_min         2.996
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_exptl_absorpt_coefficient_mu    3.984
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0803
_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)+(0.1486P)²+15.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2293
_reflns_number_total             2541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03254c2.cif
_cod_data_source_block           CaMOF11
_cod_depositor_comments
'Adding full bibliography for 7718045--7718055.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718053
_shelx_shelxl_version_number     2019/3
_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   0.691
_shelx_estimated_absorpt_t_max   0.857
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.8258(3) 0.7005(12) 0.6297(5) 0.0369(15) Uani 1 1 d . . . . .
C2 C 0.926(2) 0.635(18) 0.706(4) 0.093(7) Uani 0.6 1 d . . P A 1
H2A H 0.951144 0.514464 0.732160 0.111 Uiso 0.6 1 calc R U P A 1
H2B H 0.950529 0.754872 0.737985 0.111 Uiso 0.6 1 calc R U P A 1
C3 C 0.8931(16) 0.650(10) 0.604(4) 0.093(7) Uani 0.6 1 d . . P A 1
H3A H 0.908959 0.759536 0.590863 0.111 Uiso 0.6 1 calc R U P A 1
H3B H 0.894945 0.522013 0.579896 0.111 Uiso 0.6 1 calc R U P A 1
C2B C 0.921(3) 0.63(3) 0.705(6) 0.093(7) Uani 0.4 1 d D . P A 2
H2C H 0.934086 0.495743 0.734561 0.111 Uiso 0.4 1 calc R U P A 2
H2D H 0.955048 0.719716 0.735591 0.111 Uiso 0.4 1 calc R U P A 2
C3B C 0.888(2) 0.612(15) 0.604(6) 0.093(7) Uani 0.4 1 d D . P A 2
H3C H 0.907456 0.693614 0.586847 0.111 Uiso 0.4 1 calc R U P A 2
H3D H 0.884876 0.471508 0.585194 0.111 Uiso 0.4 1 calc R U P A 2
C4 C 0.7488(4) 0.7583(8) 0.8483(5) 0.0207(11) Uani 1 1 d . . . . .
C5 C 0.7497(4) 0.7543(8) 0.9273(5) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.6995(4) 0.6884(12) 0.9880(5) 0.0399(18) Uani 1 1 d . . . . .
H6 H 0.663536 0.648286 0.977863 0.048 Uiso 0.5 1 d . U P . .
C7 C 0.6988(4) 0.6957(12) 0.9135(5) 0.0376(17) Uani 1 1 d . . . . .
H7 H 0.666299 0.653979 0.856069 0.045 Uiso 0.5 1 d . U P . .
C8 C 0.6373(6) 0.661(3) 0.8197(9) 0.040(4) Uani 0.5 1 d . . P . .
H8 H 0.634400 0.670283 0.767962 0.048 Uiso 0.5 1 calc R U P . .
C9 C 0.5871(7) 0.619(4) 0.8057(12) 0.069(7) Uani 0.5 1 d . . P . .
H9 H 0.551330 0.595177 0.745815 0.083 Uiso 0.5 1 calc R U P . .
C10 C 0.5871(7) 0.610(4) 0.8792(12) 0.063(6) Uani 0.5 1 d . . P . .
H10 H 0.552057 0.576729 0.869058 0.076 Uiso 0.5 1 calc R U P . .
C11 C 0.6388(6) 0.650(3) 0.9648(10) 0.039(3) Uani 0.5 1 d . . P . .
H11 H 0.637828 0.655550 1.012761 0.047 Uiso 0.5 1 calc R U P . .
C12 C 0.8711(3) 0.4928(12) 0.8828(5) 0.0380(17) Uani 1 1 d . . . . .
C13 C 0.9381(3) 0.4925(13) 0.9451(5) 0.0387(16) Uani 1 1 d . . . . .
C14 C 0.9690(3) 0.3356(13) 0.9466(8) 0.087(4) Uani 1 1 d G U . . .
H14 H 0.949094 0.200490 0.928327 0.105 Uiso 0.5 1 d . U P . .
C15 C 1.0302(3) 0.3463(13) 0.9994(8) 0.089(4) Uani 1 1 d G U . . .
H15 H 1.049234 0.243916 0.992467 0.107 Uiso 0.5 1 d . U P . .
C16 C 1.0619(4) 0.1777(18) 1.0106(12) 0.104(4) Uani 0.5 1 d G U P . .
H16 H 1.103676 0.184992 1.046750 0.124 Uiso 0.5 1 calc R U P . .
C17 C 1.0324(7) -0.0017(15) 0.9689(13) 0.104(4) Uani 0.5 1 d G U P . .
H17 H 1.054117 -0.116978 0.976564 0.124 Uiso 0.5 1 calc R U P . .
C18 C 0.9713(7) -0.0124(14) 0.9161(12) 0.104(4) Uani 0.5 1 d G U P . .
H18 H 0.951178 -0.135028 0.887564 0.124 Uiso 0.5 1 calc R U P . .
C19 C 0.9396(4) 0.1562(18) 0.9049(11) 0.104(4) Uani 0.5 1 d G U P . .
H19 H 0.897798 0.148893 0.868749 0.124 Uiso 0.5 1 calc R U P . .
N1 N 0.8777(10) 0.621(3) 0.7131(17) 0.057(5) Uani 0.6 1 d . . P A 1
H1 H 0.881222 0.574399 0.758842 0.069 Uiso 0.6 1 calc R U P A 1
N1B N 0.8758(17) 0.710(5) 0.706(3) 0.057(5) Uani 0.4 1 d D . P A 2
H1B H 0.883012 0.760595 0.753912 0.069 Uiso 0.4 1 calc R U P A 2
N2 N 0.8315(3) 0.6937(11) 0.5676(5) 0.0442(16) Uani 1 1 d D . . . .
H2 H 0.801633 0.713555 0.509601 0.053 Uiso 1 1 calc R U . A 1
O1 O 0.7786(2) 0.7332(6) 0.6155(3) 0.0305(11) Uani 1 1 d . . . . .
O2 O 0.76917(19) 0.9086(5) 0.8372(3) 0.0259(10) Uani 1 1 d . . . . .
O3 O 0.72725(18) 0.6089(6) 0.7954(3) 0.0237(9) Uani 1 1 d . . . . .
O4 O 0.8451(2) 0.6203(9) 0.8205(4) 0.0455(14) Uani 1 1 d . . . . .
O5 O 0.6539(2) 0.8655(8) 0.6040(4) 0.0447(13) Uani 1 1 d . . . . .
Ca1 Ca 0.75222(6) 0.75710(15) 0.70497(8) 0.0193(4) 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 0.0181 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'
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'
Ca Ca 0.3641 1.2855 '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
N1B C1 O1 123.6(19) . . ?
N1B C1 N2 108.8(18) . . ?
O1 C1 N2 126.1(7) . . ?
O1 C1 N1 122.8(11) . . ?
N2 C1 N1 109.8(11) . . ?
N1 C2 C3 106(3) . . ?
N1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
N1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N2 C3 C2 100(3) . . ?
N2 C3 H3A 111.7 . . ?
C2 C3 H3A 111.7 . . ?
N2 C3 H3B 111.7 . . ?
C2 C3 H3B 111.7 . . ?
H3A C3 H3B 109.5 . . ?
N1B C2B C3B 103(6) . . ?
N1B C2B H2C 111.2 . . ?
C3B C2B H2C 111.2 . . ?
N1B C2B H2D 111.2 . . ?
C3B C2B H2D 111.2 . . ?
H2C C2B H2D 109.1 . . ?
N2 C3B C2B 100(5) . . ?
N2 C3B H3C 111.8 . . ?
C2B C3B H3C 111.8 . . ?
N2 C3B H3D 111.8 . . ?
C2B C3B H3D 111.8 . . ?
H3C C3B H3D 109.6 . . ?
O2 C4 O3 122.4(5) . . ?
O2 C4 C5 119.4(5) . . ?
O3 C4 C5 118.2(5) . . ?
O2 C4 Ca1 60.7(3) . . ?
O3 C4 Ca1 61.7(3) . . ?
C5 C4 Ca1 177.4(6) . . ?
C6 C5 C7 120.7(6) 7_667 . ?
C6 C5 C4 119.2(8) 7_667 . ?
C7 C5 C4 120.0(8) . . ?
C5 C6 C7 118.9(8) 7_667 . ?
C5 C6 C11 123.4(8) 7_667 . ?
C7 C6 C11 116.9(9) . . ?
C5 C6 H6 121.0 7_667 . ?
C7 C6 H6 120.0 . . ?
C11 C6 H6 7.4 . . ?
C5 C7 C6 120.3(8) . . ?
C5 C7 C8 124.5(8) . . ?
C6 C7 C8 114.7(9) . . ?
C5 C7 H7 117.6 . . ?
C6 C7 H7 121.9 . . ?
C8 C7 H7 12.6 . . ?
C9 C8 C7 124.7(13) . . ?
C9 C8 H7 133.1 . . ?
C7 C8 H7 17.4 . . ?
C9 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
H7 C8 H8 107.0 . . ?
C8 C9 C10 121.3(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.4(16) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C6 123.7(13) . . ?
C10 C11 H6 127.5 . . ?
C6 C11 H6 12.2 . . ?
C10 C11 H11 118.1 . . ?
C6 C11 H11 118.1 . . ?
H6 C11 H11 113.0 . . ?
O4 C12 O5 125.3(6) . 4_646 ?
O4 C12 C13 116.1(7) . . ?
O5 C12 C13 118.6(7) 4_646 . ?
C15 C13 C14 118.0(6) 5_767 . ?
C15 C13 C12 120.1(8) 5_767 . ?
C14 C13 C12 121.8(7) . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 C19 118.9(7) . . ?
C15 C14 C19 120.0 . . ?
C13 C14 H14 116.2 . . ?
C15 C14 H14 119.5 . . ?
C19 C14 H14 12.0 . . ?
C13 C15 C14 121.4(7) 5_767 . ?
C13 C15 C16 117.5(7) 5_767 . ?
C14 C15 C16 120.0 . . ?
C13 C15 H15 120.4 5_767 . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 15.4 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H15 114.8 . . ?
C15 C16 H15 28.1 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
H15 C16 H16 117.6 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H14 116.8 . . ?
C14 C19 H14 27.4 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
H14 C19 H19 115.9 . . ?
C1 N1 C2 105(3) . . ?
C1 N1 H1 127.5 . . ?
C2 N1 H1 127.5 . . ?
C1 N1B C2B 112(5) . . ?
C1 N1B H1B 124.2 . . ?
C2B N1B H1B 124.2 . . ?
C1 N2 C3B 111(4) . . ?
C1 N2 C3 114(2) . . ?
C1 N2 H2 122.8 . . ?
C3 N2 H2 122.8 . . ?
C1 O1 Ca1 135.6(5) . . ?
C4 O2 Ca1 141.0(4) . 4_656 ?
C4 O2 Ca1 93.0(3) . . ?
Ca1 O2 Ca1 102.13(16) 4_656 . ?
C4 O3 Ca1 140.2(4) . 4_646 ?
C4 O3 Ca1 91.8(3) . . ?
Ca1 O3 Ca1 101.03(15) 4_646 . ?
C12 O4 Ca1 142.9(5) . . ?
C12 O5 Ca1 128.3(5) 4_656 . ?
O1 Ca1 O4 86.0(2) . . ?
O1 Ca1 O5 103.7(2) . . ?
O4 Ca1 O5 169.0(2) . . ?
O1 Ca1 O2 79.78(15) . 4_646 ?
O4 Ca1 O2 80.51(18) . 4_646 ?
O5 Ca1 O2 95.96(17) . 4_646 ?
O1 Ca1 O3 81.82(15) . 4_656 ?
O4 Ca1 O3 103.84(18) . 4_656 ?
O5 Ca1 O3 82.93(17) . 4_656 ?
O2 Ca1 O3 160.75(14) 4_646 4_656 ?
O1 Ca1 O2 148.93(16) . . ?
O4 Ca1 O2 81.13(18) . . ?
O5 Ca1 O2 92.65(18) . . ?
O2 Ca1 O2 125.13(12) 4_646 . ?
O3 Ca1 O2 74.10(13) 4_656 . ?
O1 Ca1 O3 152.80(14) . . ?
O4 Ca1 O3 82.80(17) . . ?
O5 Ca1 O3 86.23(18) . . ?
O2 Ca1 O3 73.99(13) 4_646 . ?
O3 Ca1 O3 124.92(12) 4_656 . ?
O2 Ca1 O3 52.64(12) . . ?
O1 Ca1 C4 166.1(2) . . ?
O4 Ca1 C4 80.3(2) . . ?
O5 Ca1 C4 90.1(2) . . ?
O2 Ca1 C4 99.55(16) 4_646 . ?
O3 Ca1 C4 99.67(16) 4_656 . ?
O2 Ca1 C4 26.22(16) . . ?
O3 Ca1 C4 26.43(16) . . ?
O1 Ca1 Ca1 114.21(11) . 4_646 ?
O4 Ca1 Ca1 65.61(15) . 4_646 ?
O5 Ca1 Ca1 105.10(15) . 4_646 ?
O2 Ca1 Ca1 39.64(10) 4_646 4_646 ?
O3 Ca1 Ca1 158.85(12) 4_656 4_646 ?
O2 Ca1 Ca1 85.86(10) . 4_646 ?
O3 Ca1 Ca1 38.73(9) . 4_646 ?
C4 Ca1 Ca1 61.39(12) . 4_646 ?
O1 Ca1 Ca1 122.04(11) . 4_656 ?
O4 Ca1 Ca1 105.87(16) . 4_656 ?
O5 Ca1 Ca1 73.57(14) . 4_656 ?
O2 Ca1 Ca1 157.17(12) 4_646 4_656 ?
O3 Ca1 Ca1 40.25(10) 4_656 4_656 ?
O2 Ca1 Ca1 38.24(9) . 4_656 ?
O3 Ca1 Ca1 84.93(10) . 4_656 ?
C4 Ca1 Ca1 61.06(12) . 4_656 ?
Ca1 Ca1 Ca1 122.43(6) 4_646 4_656 ?
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
C1 N1B 1.24(4) . ?
C1 O1 1.257(9) . ?
C1 N2 1.319(11) . ?
C1 N1 1.43(2) . ?
C2 N1 1.52(5) . ?
C2 C3 1.53(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.50(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2B N1B 1.442(10) . ?
C2B C3B 1.521(10) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B N2 1.441(10) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4 O2 1.258(7) . ?
C4 O3 1.266(7) . ?
C4 C5 1.513(8) . ?
C4 Ca1 2.843(5) . ?
C5 C6 1.380(12) 7_667 ?
C5 C7 1.407(12) . ?
C6 C7 1.429(9) . ?
C6 C11 1.566(16) . ?
C6 H6 0.9883 . ?
C7 C8 1.543(16) . ?
C7 H7 0.9240 . ?
C8 C9 1.36(2) . ?
C8 H7 0.6723 . ?
C8 H8 0.9500 . ?
C9 C10 1.42(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9500 . ?
C11 H6 0.5998 . ?
C11 H11 0.9500 . ?
C12 O4 1.253(10) . ?
C12 O5 1.258(10) 4_646 ?
C12 C13 1.514(8) . ?
C13 C15 1.372(17) 5_767 ?
C13 C14 1.379(10) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C14 H14 1.0078 . ?
C15 C16 1.3900 . ?
C15 H15 0.9502 . ?
C16 C17 1.3900 . ?
C16 H15 0.5373 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H14 0.4550 . ?
C19 H19 0.9500 . ?
N1 H1 0.8800 . ?
N1B H1B 0.8800 . ?
N2 H2 0.8800 . ?
O1 Ca1 2.322(5) . ?
O2 Ca1 2.409(4) 4_656 ?
O2 Ca1 2.483(4) . ?
O3 Ca1 2.426(4) 4_646 ?
O3 Ca1 2.505(4) . ?
O4 Ca1 2.331(5) . ?
O5 Ca1 2.334(5) . ?
Ca1 Ca1 3.8059(11) 4_646 ?
Ca1 Ca1 3.8059(11) 4_656 ?
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
N1^a H1^a O4 0.88 2.08 2.80(2) 139.3 . yes
N1B^b H1B^b O4 0.88 2.38 2.96(3) 123.3 . yes
N2 H2^a O1 0.88 2.05 2.910(9) 166.9 7_666 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 13(5) . . . . ?
N1B C2B C3B N2 2(8) . . . . ?
O2 C4 C5 C6 -45.7(11) . . . 7_667 ?
O3 C4 C5 C6 134.6(7) . . . 7_667 ?
O2 C4 C5 C7 133.3(8) . . . . ?
O3 C4 C5 C7 -46.5(10) . . . . ?
C6 C5 C7 C6 -2.1(15) 7_667 . . . ?
C4 C5 C7 C6 179.0(7) . . . . ?
C6 C5 C7 C8 169.9(10) 7_667 . . . ?
C4 C5 C7 C8 -9.0(14) . . . . ?
C5 C6 C7 C5 2.0(15) 7_667 . . . ?
C11 C6 C7 C5 171.9(9) . . . . ?
C5 C6 C7 C8 -170.7(9) 7_667 . . . ?
C11 C6 C7 C8 -0.9(16) . . . . ?
C5 C7 C8 C9 -174.9(18) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C7 C8 C9 C10 2(4) . . . . ?
C8 C9 C10 C11 2(4) . . . . ?
C9 C10 C11 C6 -5(3) . . . . ?
C5 C6 C11 C10 174.3(16) 7_667 . . . ?
C7 C6 C11 C10 5(2) . . . . ?
O4 C12 C13 C15 65.9(18) . . . 5_767 ?
O5 C12 C13 C15 -115.3(18) 4_646 . . 5_767 ?
O4 C12 C13 C14 -112.3(11) . . . . ?
O5 C12 C13 C14 66.5(13) 4_646 . . . ?
C15 C13 C14 C15 -3.1(16) 5_767 . . . ?
C12 C13 C14 C15 175.1(10) . . . . ?
C15 C13 C14 C19 168(2) 5_767 . . . ?
C12 C13 C14 C19 -13.9(13) . . . . ?
C13 C14 C15 C13 3.3(19) . . . 5_767 ?
C19 C14 C15 C13 -167.6(13) . . . 5_767 ?
C13 C14 C15 C16 170.9(13) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C13 C15 C16 C17 168.1(13) 5_767 . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C13 C14 C19 C18 -171.0(13) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
O1 C1 N1 C2 -172(4) . . . . ?
N2 C1 N1 C2 21(4) . . . . ?
C3 C2 N1 C1 -21(6) . . . . ?
O1 C1 N1B C2B 169(8) . . . . ?
N2 C1 N1B C2B -24(8) . . . . ?
C3B C2B N1B C1 14(10) . . . . ?
N1B C1 N2 C3B 26(5) . . . . ?
O1 C1 N2 C3B -168(5) . . . . ?
O1 C1 N2 C3 -179(3) . . . . ?
N1 C1 N2 C3 -12(3) . . . . ?
C2B C3B N2 C1 -15(6) . . . . ?
C2 C3 N2 C1 -1(4) . . . . ?
N1B C1 O1 Ca1 -15(2) . . . . ?
N2 C1 O1 Ca1 -179.7(6) . . . . ?
N1 C1 O1 Ca1 14.9(16) . . . . ?
O3 C4 O2 Ca1 110.4(7) . . . 4_656 ?
C5 C4 O2 Ca1 -69.3(11) . . . 4_656 ?
Ca1 C4 O2 Ca1 113.6(6) . . . 4_656 ?
O3 C4 O2 Ca1 -3.2(7) . . . . ?
C5 C4 O2 Ca1 177.1(7) . . . . ?
O2 C4 O3 Ca1 112.8(7) . . . 4_646 ?
C5 C4 O3 Ca1 -67.4(10) . . . 4_646 ?
Ca1 C4 O3 Ca1 109.7(5) . . . 4_646 ?
O2 C4 O3 Ca1 3.2(7) . . . . ?
C5 C4 O3 Ca1 -177.1(7) . . . . ?
O5 C12 O4 Ca1 8.3(15) 4_646 . . . ?
C13 C12 O4 Ca1 -173.0(6) . . . . ?
