#------------------------------------------------------------------------------
#$Date: 2022-09-20 01:26:17 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245512.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_7245512
loop_
_publ_author_name
'Li, Zihan'
'Fang, Xincao'
'Yang, Pengpeng'
'Li, Shushu'
'Wen, Qingshi'
'Zhuang, Wei'
'Wu, Jianglan'
'Zhu, Chenjie'
'Ying, Hanjie'
_publ_section_title
;
 Discovering Crystal Forms of the Bio-based Nylon 5O Monomer
 1,5-pentanediamine-O-phthalate: Insight into the Crystal Structures,
 Transformations and Stability
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00628F
_journal_year                    2022
_chemical_formula_sum            'C27 H44 N4 O9'
_chemical_formula_weight         568.66
_chemical_name_common
'1,5-Diaminopentane 1,2-phthalicacid?1,5-Pentanediamine1,2-dicarboxybenzene'
_chemical_name_systematic        '1,5-Pentanediamine 1,2-phthalicacid'
_chemical_properties_physical    Air-sensitive,Hygroscopic,Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-05-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.3490(10)
_cell_angle_beta                 99.391(2)
_cell_angle_gamma                109.501(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4676(8)
_cell_length_b                   11.6199(9)
_cell_length_c                   14.6569(11)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.883
_cell_measurement_theta_min      2.318
_cell_volume                     1496.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7584
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.9586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                3477
_reflns_number_total             5185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00628f2.cif
_cod_data_source_block           190719g
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6855(2) -0.32288(18) 0.40813(14) 0.0418(5) Uani 1 1 d . . .
H1A H 0.7393 -0.3071 0.3625 0.063 Uiso 1 1 calc R . .
H1B H 0.6053 -0.3907 0.3925 0.063 Uiso 1 1 calc R . .
H1C H 0.7434 -0.3331 0.4595 0.063 Uiso 1 1 calc R . .
N2 N 0.8762(3) 0.34251(19) 0.55328(16) 0.0515(6) Uani 1 1 d . . .
H2A H 0.9137 0.3350 0.6118 0.077 Uiso 1 1 calc R . .
H2B H 0.8354 0.4015 0.5512 0.077 Uiso 1 1 calc R . .
H2C H 0.9506 0.3614 0.5201 0.077 Uiso 1 1 calc R . .
N3 N 0.7473(3) 0.4305(2) 0.25589(16) 0.0515(6) Uani 1 1 d . . .
H3A H 0.8466 0.4462 0.2740 0.077 Uiso 1 1 calc R . .
H3B H 0.7011 0.4169 0.3050 0.077 Uiso 1 1 calc R . .
H3C H 0.7321 0.4942 0.2280 0.077 Uiso 1 1 calc R . .
N4 N 0.6930(3) 0.4100(2) -0.20922(15) 0.0488(6) Uani 1 1 d . A .
H4A H 0.7605 0.3742 -0.2165 0.073 Uiso 1 1 calc R . .
H4B H 0.6807 0.4537 -0.2577 0.073 Uiso 1 1 calc R . .
H4C H 0.6043 0.3530 -0.2051 0.073 Uiso 1 1 calc R . .
O1 O 0.5589(2) 0.36993(18) 0.38687(13) 0.0531(5) Uani 1 1 d . . .
O2 O 0.4099(2) 0.48386(15) 0.36545(13) 0.0473(5) Uani 1 1 d . . .
O3 O 0.1202(2) 0.39347(16) 0.45139(13) 0.0487(5) Uani 1 1 d . . .
O4 O 0.0467(2) 0.43312(18) 0.30661(14) 0.0550(5) Uani 1 1 d . . .
O5 O 1.1295(2) 0.7271(2) 0.25093(15) 0.0692(6) Uani 1 1 d . . .
O6 O 0.9145(2) 0.7158(2) 0.29552(14) 0.0637(6) Uani 1 1 d . . .
O7 O 0.6178(2) 0.58968(19) 0.17813(15) 0.0615(6) Uani 1 1 d . . .
O8 O 0.6018(3) 0.7722(2) 0.19540(17) 0.0730(7) Uani 1 1 d . . .
O9 O 0.6310(4) 1.0125(3) 0.1853(4) 0.1621(18) Uani 1 1 d . . .
H9 H 0.6464 0.9472 0.1895 0.243 Uiso 1 1 calc R . .
C1 C 0.4315(3) 0.3824(2) 0.36548(16) 0.0358(6) Uani 1 1 d . . .
C2 C 0.1028(3) 0.3751(2) 0.36471(19) 0.0383(6) Uani 1 1 d . . .
C3 C 0.2932(3) 0.2687(2) 0.33613(16) 0.0360(6) Uani 1 1 d . . .
C4 C 0.1439(3) 0.2692(2) 0.32929(16) 0.0359(6) Uani 1 1 d . . .
C5 C 0.0219(3) 0.1637(2) 0.29374(18) 0.0442(6) Uani 1 1 d . . .
H5 H -0.0772 0.1643 0.2870 0.053 Uiso 1 1 calc R . .
C6 C 0.0480(4) 0.0583(2) 0.26842(19) 0.0532(8) Uani 1 1 d . . .
H6 H -0.0339 -0.0114 0.2450 0.064 Uiso 1 1 calc R . .
C7 C 0.1943(4) 0.0560(3) 0.27775(19) 0.0522(7) Uani 1 1 d . . .
H7 H 0.2114 -0.0153 0.2621 0.063 Uiso 1 1 calc R . .
C8 C 0.3155(3) 0.1609(2) 0.31064(18) 0.0449(7) Uani 1 1 d . . .
H8 H 0.4142 0.1597 0.3159 0.054 Uiso 1 1 calc R . .
C9 C 0.9973(3) 0.7327(2) 0.23585(19) 0.0436(6) Uani 1 1 d . . .
C10 C 0.6622(3) 0.7010(3) 0.16748(19) 0.0471(7) Uani 1 1 d . . .
C11 C 0.9387(3) 0.7644(2) 0.14022(18) 0.0417(6) Uani 1 1 d . . .
C12 C 0.7868(3) 0.7528(2) 0.11090(18) 0.0431(6) Uani 1 1 d . . .
C13 C 0.7434(4) 0.7866(3) 0.0223(2) 0.0625(9) Uani 1 1 d . . .
H13 H 0.6425 0.7805 0.0028 0.075 Uiso 1 1 calc R . .
C14 C 0.8446(5) 0.8283(3) -0.0362(2) 0.0772(10) Uani 1 1 d . . .
H14 H 0.8116 0.8478 -0.0956 0.093 Uiso 1 1 calc R . .
C15 C 0.9938(5) 0.8417(3) -0.0083(2) 0.0743(10) Uani 1 1 d . . .
H15 H 1.0632 0.8717 -0.0479 0.089 Uiso 1 1 calc R . .
C16 C 1.0420(4) 0.8104(3) 0.0795(2) 0.0575(8) Uani 1 1 d . . .
H16 H 1.1441 0.8199 0.0985 0.069 Uiso 1 1 calc R . .
C17 C 0.6326(3) -0.2186(2) 0.42471(18) 0.0404(6) Uani 1 1 d . . .
H17A H 0.5717 -0.2375 0.4734 0.049 Uiso 1 1 calc R . .
H17B H 0.5679 -0.2092 0.3688 0.049 Uiso 1 1 calc R . .
C18 C 0.7615(3) -0.0988(2) 0.45213(18) 0.0424(6) Uani 1 1 d . . .
H18A H 0.8237 -0.0795 0.4041 0.051 Uiso 1 1 calc R . .
H18B H 0.8252 -0.1066 0.5090 0.051 Uiso 1 1 calc R . .
C19 C 0.7002(3) 0.0043(2) 0.4662(2) 0.0472(7) Uani 1 1 d . . .
H19A H 0.6282 -0.0205 0.5085 0.057 Uiso 1 1 calc R . .
H19B H 0.6453 0.0167 0.4073 0.057 Uiso 1 1 calc R . .
C20 C 0.8225(3) 0.1255(2) 0.50435(19) 0.0424(6) Uani 1 1 d . . .
H20A H 0.8755 0.1144 0.5643 0.051 Uiso 1 1 calc R . .
H20B H 0.8961 0.1499 0.4630 0.051 Uiso 1 1 calc R . .
C21 C 0.7574(3) 0.2252(2) 0.5146(2) 0.0565(8) Uani 1 1 d . . .
H21A H 0.7060 0.2373 0.4545 0.068 Uiso 1 1 calc R . .
H21B H 0.6825 0.2002 0.5550 0.068 Uiso 1 1 calc R . .
C22 C 0.6842(4) 0.3214(3) 0.1907(3) 0.0750(10) Uani 1 1 d . . .
H22A H 0.5768 0.3069 0.1694 0.090 Uiso 1 1 calc R . .
H22B H 0.6930 0.2510 0.2232 0.090 Uiso 1 1 calc R . .
C23 C 0.7613(6) 0.3327(5) 0.1091(3) 0.1051(16) Uani 1 1 d . A .
H23A H 0.7391 0.2510 0.0818 0.126 Uiso 1 1 calc R . .
H23B H 0.8702 0.3659 0.1312 0.126 Uiso 1 1 calc R . .
C24 C 0.7216(5) 0.4107(4) 0.0324(3) 0.0899(12) Uani 1 1 d DU . .
H24A H 0.7013 0.4761 0.0633 0.108 Uiso 0.470(5) 1 calc PR A 1
H24B H 0.6251 0.3599 -0.0035 0.108 Uiso 0.470(5) 1 calc PR A 1
H24C H 0.6162 0.4051 0.0280 0.108 Uiso 0.530(5) 1 d PR A 2
H24D H 0.7843 0.4954 0.0494 0.108 Uiso 0.530(5) 1 d PR A 2
C25 C 0.8236(8) 0.4734(7) -0.0404(4) 0.0636(12) Uani 0.470(5) 1 d PDU A 1
H25A H 0.8928 0.5525 -0.0132 0.076 Uiso 0.470(5) 1 calc PR A 1
H25B H 0.8849 0.4241 -0.0511 0.076 Uiso 0.470(5) 1 calc PR A 1
C25' C 0.7451(8) 0.3802(6) -0.0484(4) 0.0636(12) Uani 0.530(5) 1 d PD A 2
H25C H 0.6654 0.3045 -0.0735 0.076 Uiso 0.530(5) 1 calc PR A 2
H25D H 0.8415 0.3658 -0.0405 0.076 Uiso 0.530(5) 1 calc PR A 2
C26 C 0.7479(4) 0.4905(4) -0.1246(3) 0.0849(11) Uani 1 1 d DU . .
H26A H 0.8129 0.5674 -0.1431 0.102 Uiso 0.470(5) 1 calc PR A 1
H26B H 0.6589 0.5061 -0.1108 0.102 Uiso 0.470(5) 1 calc PR A 1
H26C H 0.6792 0.5335 -0.1146 0.102 Uiso 0.530(5) 1 d PR A 2
H26D H 0.8494 0.5489 -0.1229 0.102 Uiso 0.530(5) 1 d PR A 2
C27 C 0.4893(6) 0.9925(5) 0.1444(5) 0.154(3) Uani 1 1 d . . .
H27A H 0.4211 0.9325 0.1762 0.231 Uiso 1 1 calc R . .
H27B H 0.4761 0.9631 0.0811 0.231 Uiso 1 1 calc R . .
H27C H 0.4675 1.0674 0.1460 0.231 Uiso 1 1 calc R . .
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'
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
C17 N1 H1A 109.5 . . ?
C17 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C17 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C21 N2 H2A 109.5 . . ?
C21 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C21 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C22 N3 H3A 109.5 . . ?
C22 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C22 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C26 N4 H4A 109.5 . . ?
C26 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C26 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C27 O9 H9 109.5 . . ?
O1 C1 O2 124.4(2) . . ?
O1 C1 C3 118.4(2) . . ?
O2 C1 C3 117.2(2) . . ?
O4 C2 O3 124.6(2) . . ?
O4 C2 C4 118.1(2) . . ?
O3 C2 C4 117.1(2) . . ?
C8 C3 C4 118.8(2) . . ?
C8 C3 C1 118.6(2) . . ?
C4 C3 C1 122.6(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 C2 116.3(2) . . ?
C3 C4 C2 124.2(2) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
O6 C9 O5 123.4(3) . . ?
O6 C9 C11 118.8(2) . . ?
O5 C9 C11 117.8(3) . . ?
O7 C10 O8 123.3(3) . . ?
O7 C10 C12 118.8(2) . . ?
O8 C10 C12 117.6(3) . . ?
C12 C11 C16 118.6(3) . . ?
C12 C11 C9 122.5(2) . . ?
C16 C11 C9 118.9(3) . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 C10 124.4(2) . . ?
C13 C12 C10 116.9(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
N1 C17 C18 113.3(2) . . ?
N1 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N1 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 110.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 114.1(2) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 112.2(2) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C20 112.2(2) . . ?
N2 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N3 C22 C23 113.3(3) . . ?
N3 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N3 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C22 C23 H23B 107.9 . . ?
C24 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C25' C24 C23 113.2(4) . . ?
C25' C24 C25 42.9(4) . . ?
C23 C24 C25 126.2(4) . . ?
C25' C24 H24A 140.2 . . ?
C23 C24 H24A 105.8 . . ?
C25 C24 H24A 105.8 . . ?
C25' C24 H24B 71.5 . . ?
C23 C24 H24B 105.8 . . ?
C25 C24 H24B 105.8 . . ?
H24A C24 H24B 106.2 . . ?
C25' C24 H24C 109.7 . . ?
C23 C24 H24C 109.5 . . ?
C25 C24 H24C 123.5 . . ?
H24A C24 H24C 62.5 . . ?
H24B C24 H24C 44.3 . . ?
C25' C24 H24D 108.5 . . ?
C23 C24 H24D 108.2 . . ?
C25 C24 H24D 65.6 . . ?
H24A C24 H24D 48.9 . . ?
H24B C24 H24D 142.4 . . ?
H24C C24 H24D 107.6 . . ?
C26 C25 C24 116.3(5) . . ?
C26 C25 H24D 124.5 . . ?
C24 C25 H24D 37.0 . . ?
C26 C25 H25A 108.2 . . ?
C24 C25 H25A 108.2 . . ?
H24D C25 H25A 71.6 . . ?
C26 C25 H25B 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H24D C25 H25B 125.2 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H26D 39.1 . . ?
C24 C25 H26D 150.9 . . ?
H24D C25 H26D 132.9 . . ?
H25A C25 H26D 76.7 . . ?
H25B C25 H26D 96.9 . . ?
C24 C25' C26 112.0(5) . . ?
C24 C25' H25C 109.2 . . ?
C26 C25' H25C 109.2 . . ?
C24 C25' H25D 109.2 . . ?
C26 C25' H25D 109.2 . . ?
H25C C25' H25D 107.9 . . ?
C25 C26 N4 129.4(4) . . ?
C25 C26 C25' 39.4(4) . . ?
N4 C26 C25' 97.3(3) . . ?
C25 C26 H26A 104.9 . . ?
N4 C26 H26A 104.9 . . ?
C25' C26 H26A 142.8 . . ?
C25 C26 H26B 104.9 . . ?
N4 C26 H26B 104.9 . . ?
C25' C26 H26B 96.5 . . ?
H26A C26 H26B 105.8 . . ?
C25 C26 H26C 109.1 . . ?
N4 C26 H26C 112.5 . . ?
C25' C26 H26C 111.9 . . ?
H26A C26 H26C 86.7 . . ?
H26B C26 H26C 19.2 . . ?
C25 C26 H26D 77.7 . . ?
N4 C26 H26D 112.6 . . ?
C25' C26 H26D 112.4 . . ?
H26A C26 H26D 31.1 . . ?
H26B C26 H26D 128.0 . . ?
H26C C26 H26D 109.7 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
N1 C17 1.490(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C21 1.485(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 C22 1.473(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C26 1.461(4) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
O1 C1 1.252(3) . ?
O2 C1 1.262(3) . ?
O3 C2 1.262(3) . ?
O4 C2 1.249(3) . ?
O5 C9 1.259(3) . ?
O6 C9 1.242(3) . ?
O7 C10 1.239(3) . ?
O8 C10 1.252(3) . ?
O9 C27 1.320(5) . ?
O9 H9 0.8200 . ?
C1 C3 1.516(3) . ?
C2 C4 1.520(3) . ?
C3 C8 1.396(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.516(4) . ?
C10 C12 1.514(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.405(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.361(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.512(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.500(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.485(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.526(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25' 1.308(6) . ?
C24 C25 1.574(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C25 C26 1.374(7) . ?
C25 H24D 1.4677 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H26D 1.5032 . ?
C25' C26 1.702(7) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
O1 C1 C3 C8 -16.6(3) . . . . ?
O2 C1 C3 C8 162.5(2) . . . . ?
O1 C1 C3 C4 166.6(2) . . . . ?
O2 C1 C3 C4 -14.3(3) . . . . ?
C8 C3 C4 C5 -2.6(3) . . . . ?
C1 C3 C4 C5 174.2(2) . . . . ?
C8 C3 C4 C2 172.8(2) . . . . ?
C1 C3 C4 C2 -10.4(4) . . . . ?
O4 C2 C4 C5 -72.0(3) . . . . ?
O3 C2 C4 C5 104.2(3) . . . . ?
O4 C2 C4 C3 112.5(3) . . . . ?
O3 C2 C4 C3 -71.3(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C2 C4 C5 C6 -173.5(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
C1 C3 C8 C7 -176.0(2) . . . . ?
O6 C9 C11 C12 -12.5(4) . . . . ?
O5 C9 C11 C12 168.7(2) . . . . ?
O6 C9 C11 C16 165.8(2) . . . . ?
O5 C9 C11 C16 -13.0(4) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C9 C11 C12 C13 178.6(2) . . . . ?
C16 C11 C12 C10 177.9(3) . . . . ?
C9 C11 C12 C10 -3.8(4) . . . . ?
O7 C10 C12 C11 -71.6(4) . . . . ?
O8 C10 C12 C11 113.5(3) . . . . ?
O7 C10 C12 C13 106.0(3) . . . . ?
O8 C10 C12 C13 -68.9(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C10 C12 C13 C14 -176.6(3) . . . . ?
C12 C13 C14 C15 -2.0(5) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
C9 C11 C16 C15 -179.4(3) . . . . ?
N1 C17 C18 C19 178.9(2) . . . . ?
C17 C18 C19 C20 173.6(2) . . . . ?
C18 C19 C20 C21 178.4(2) . . . . ?
C19 C20 C21 N2 179.0(2) . . . . ?
N3 C22 C23 C24 -76.9(5) . . . . ?
C22 C23 C24 C25' -155.3(5) . . . . ?
C22 C23 C24 C25 157.1(5) . . . . ?
C25' C24 C25 C26 65.5(6) . . . . ?
C23 C24 C25 C26 151.4(5) . . . . ?
C23 C24 C25' C26 -164.1(4) . . . . ?
C25 C24 C25' C26 -45.3(5) . . . . ?
C24 C25 C26 N4 -91.0(6) . . . . ?
C24 C25 C26 C25' -48.6(5) . . . . ?
C24 C25' C26 C25 60.7(6) . . . . ?
C24 C25' C26 N4 -151.0(5) . . . . ?
