#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:08:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219938.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_7219938
loop_
_publ_author_name
'Peng, Yu'
'Li, Guanghua'
'Hua, Jia'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Syntheses, topological structures and properties of six metal--organic
 frameworks constructed from a flexible tetracarboxylate ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3162
_journal_paper_doi               10.1039/C5CE00078E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H36 N4 O14 Zn2'
_chemical_formula_sum            'C28 H40 N4 O16 Zn2'
_chemical_formula_weight         819.38
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-10 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.289(2)
_cell_length_b                   15.763(3)
_cell_length_c                   24.796(5)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.57
_cell_volume                     3711.4(15)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27099
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
 two molcules of disordeded water
;
_refine_diff_density_max         2.661
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                6163
_reflns_number_total             9245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00078e2.cif
_cod_data_source_block           MOF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219937--7219942.cif.
;
_cod_original_cell_volume        3711.4(13)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7219938
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.74215(5) -0.14623(3) -0.26493(2) 0.03075(16) Uani 1 1 d .
Zn2 Zn 0.70840(5) -0.01794(3) -0.144514(18) 0.02419(15) Uani 1 1 d .
O1 O 0.6184(4) -0.1763(2) -0.21589(17) 0.0539(10) Uani 1 1 d .
O2 O 0.5973(4) -0.1154(2) -0.13961(16) 0.0477(9) Uani 1 1 d .
O3 O 0.3800(4) -0.4496(2) -0.28605(14) 0.0396(8) Uani 1 1 d .
O4 O 0.2796(4) -0.5168(2) -0.23379(16) 0.0439(9) Uani 1 1 d .
O5 O -0.0794(4) -0.1550(2) -0.19071(14) 0.0412(8) Uani 1 1 d .
O6 O -0.1023(4) -0.0590(2) -0.12908(14) 0.0441(8) Uani 1 1 d .
O7 O 0.2325(4) -0.0473(2) 0.07295(14) 0.0404(8) Uani 1 1 d .
O8 O 0.4300(4) -0.1212(3) 0.09971(16) 0.0638(12) Uani 1 1 d .
O9 O 0.3424(3) -0.32707(18) -0.06549(12) 0.0299(6) Uani 1 1 d .
C1 C 0.3829(4) -0.3220(2) -0.11286(17) 0.0253(8) Uani 1 1 d .
C2 C 0.4578(5) -0.2532(3) -0.11957(18) 0.0281(8) Uani 1 1 d .
H2 H 0.4806 -0.2087 -0.0929 0.080 Uiso 1 1 calc .
C3 C 0.4987(4) -0.2512(3) -0.16673(18) 0.0280(8) Uani 1 1 d .
C4 C 0.4661(4) -0.3182(3) -0.20592(18) 0.0286(8) Uani 1 1 d .
H4 H 0.4947 -0.3168 -0.2372 0.080 Uiso 1 1 calc .
C5 C 0.3911(4) -0.3872(2) -0.19879(17) 0.0254(8) Uani 1 1 d .
C6 C 0.3495(4) -0.3893(2) -0.15137(17) 0.0257(8) Uani 1 1 d .
H6 H 0.2999 -0.4356 -0.1458 0.080 Uiso 1 1 calc .
C7 C 0.5790(5) -0.1756(3) -0.17505(19) 0.0326(9) Uani 1 1 d .
C8 C 0.3476(4) -0.4577(3) -0.24197(18) 0.0288(8) Uani 1 1 d .
C9 C 0.2724(4) -0.2553(2) -0.05782(17) 0.0246(8) Uani 1 1 d .
C10 C 0.1577(5) -0.2241(3) -0.10323(17) 0.0283(8) Uani 1 1 d .
H10 H 0.1280 -0.2494 -0.1399 0.080 Uiso 1 1 calc .
C11 C 0.0860(4) -0.1541(2) -0.09400(18) 0.0260(8) Uani 1 1 d .
C12 C 0.1340(4) -0.1166(3) -0.03865(18) 0.0283(8) Uani 1 1 d .
H12 H 0.0861 -0.0703 -0.0320 0.080 Uiso 1 1 calc .
C13 C 0.2529(4) -0.1477(3) 0.00669(18) 0.0277(8) Uani 1 1 d .
C14 C 0.3225(4) -0.2184(3) -0.00240(18) 0.0285(8) Uani 1 1 d .
H14 H 0.4007 -0.2407 0.0277 0.080 Uiso 1 1 calc .
C15 C -0.0423(4) -0.1209(3) -0.14241(18) 0.0283(8) Uani 1 1 d .
C16 C 0.3124(5) -0.1032(3) 0.06531(18) 0.0319(9) Uani 1 1 d .
O10 O 0.7524(7) -0.2758(4) -0.2787(3) 0.0982(11) Uani 1 1 d .
N1 N 0.8355(9) -0.3979(5) -0.2921(3) 0.0982(11) Uani 1 1 d D
C17 C 0.8290(11) -0.3116(7) -0.2786(4) 0.0982(11) Uani 1 1 d .
H17 H 0.9150 -0.2836 -0.2673 0.100 Uiso 1 1 calc .
C18 C 0.9680(11) -0.4219(6) -0.2883(4) 0.0982(11) Uani 1 1 d .
H18A H 1.0283 -0.3731 -0.2798 0.100 Uiso 1 1 calc .
H18B H 0.9612 -0.4463 -0.3248 0.100 Uiso 1 1 calc .
H18C H 1.0063 -0.4630 -0.2577 0.100 Uiso 1 1 calc .
C19 C 0.7257(10) -0.4547(6) -0.3033(4) 0.0982(11) Uani 1 1 d D
H19A H 0.7349 -0.4997 -0.3276 0.080 Uiso 1 1 calc R
H19B H 0.6378 -0.4259 -0.3229 0.080 Uiso 1 1 calc R
H19C H 0.7282 -0.4779 -0.2671 0.080 Uiso 1 1 calc R
O11 O 0.5469(6) -0.1481(4) -0.3365(3) 0.0909(10) Uani 1 1 d .
N2 N 0.3204(7) -0.1730(5) -0.3467(3) 0.0909(10) Uani 1 1 d .
C20 C 0.4493(9) -0.1922(6) -0.3403(4) 0.0909(10) Uani 1 1 d .
H20 H 0.4682 -0.2500 -0.3383 0.100 Uiso 1 1 calc .
C21 C 0.2912(8) -0.0834(6) -0.3475(4) 0.0909(10) Uani 1 1 d .
H21A H 0.1974 -0.0753 -0.3490 0.100 Uiso 1 1 calc .
H21B H 0.2994 -0.0579 -0.3812 0.100 Uiso 1 1 calc .
H21C H 0.3574 -0.0575 -0.3127 0.100 Uiso 1 1 calc .
C22 C 0.2141(9) -0.2303(6) -0.3523(4) 0.0909(10) Uani 1 1 d .
H22A H 0.1303 -0.2001 -0.3557 0.100 Uiso 1 1 calc .
H22B H 0.2428 -0.2663 -0.3185 0.100 Uiso 1 1 calc .
H22C H 0.1954 -0.2643 -0.3866 0.100 Uiso 1 1 calc .
O12 O 0.0301(7) -0.4803(4) -0.1479(3) 0.0991(11) Uani 1 1 d .
N3 N -0.0383(9) -0.4027(5) -0.0895(4) 0.0991(11) Uani 1 1 d .
C23 C 0.0426(11) -0.4560(6) -0.1038(5) 0.0991(11) Uani 1 1 d .
H23 H 0.1210 -0.4761 -0.0727 0.100 Uiso 1 1 calc .
C24 C -0.1593(11) -0.3653(6) -0.1304(5) 0.0991(11) Uani 1 1 d .
H24A H -0.2005 -0.3281 -0.1106 0.100 Uiso 1 1 calc .
H24B H -0.2258 -0.4086 -0.1505 0.100 Uiso 1 1 calc .
H24C H -0.1347 -0.3333 -0.1580 0.100 Uiso 1 1 calc .
C25 C 0.0046(11) -0.3770(6) -0.0294(5) 0.0991(11) Uani 1 1 d .
H25A H -0.0626 -0.3375 -0.0258 0.100 Uiso 1 1 calc .
H25B H 0.0956 -0.3506 -0.0167 0.100 Uiso 1 1 calc .
H25C H 0.0096 -0.4259 -0.0056 0.100 Uiso 1 1 calc .
O13 O -0.1601(7) -0.2342(4) -0.4057(3) 0.0989(19) Uani 1 1 d .
N4 N -0.2503(6) -0.3515(3) -0.4616(2) 0.0578(13) Uani 1 1 d .
C26 C -0.2500(8) -0.2918(5) -0.4246(3) 0.0662(18) Uani 1 1 d .
H26 H -0.3231 -0.2924 -0.4113 0.080 Uiso 1 1 calc .
C27 C -0.3538(7) -0.4179(4) -0.4794(3) 0.0704(19) Uani 1 1 d .
H27A H -0.4226 -0.4081 -0.4627 0.080 Uiso 1 1 calc R
H27B H -0.3087 -0.4715 -0.4661 0.080 Uiso 1 1 calc R
H27C H -0.3993 -0.4184 -0.5212 0.080 Uiso 1 1 calc R
C28 C -0.1376(11) -0.3565(6) -0.4833(4) 0.102(3) Uani 1 1 d .
H28A H -0.1518 -0.4053 -0.5080 0.080 Uiso 1 1 calc .
H28B H -0.0487 -0.3613 -0.4509 0.080 Uiso 1 1 calc .
H28C H -0.1381 -0.3062 -0.5052 0.080 Uiso 1 1 calc .
O14 O 0.8550(5) -0.1271(3) -0.31849(19) 0.0573(11) Uani 1 1 d D
H14B H 0.829(9) -0.167(3) -0.347(2) 0.12(3) Uiso 1 1 d D
H14A H 0.857(9) -0.080(2) -0.339(3) 0.11(3) Uiso 1 1 d 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 O4 97.81(15) 1_655 2_654
O5 Zn1 O10 89.8(2) 1_655 .
O4 Zn1 O10 170.42(19) 2_654 .
O5 Zn1 O14 93.18(17) 1_655 .
O4 Zn1 O14 86.02(15) 2_654 .
O10 Zn1 O14 87.8(2) . .
O5 Zn1 O11 172.86(19) 1_655 .
O4 Zn1 O11 86.43(19) 2_654 .
O10 Zn1 O11 86.6(2) . .
O14 Zn1 O11 92.8(2) . .
O5 Zn1 O1 89.91(16) 1_655 .
O4 Zn1 O1 98.32(14) 2_654 .
O10 Zn1 O1 87.4(2) . .
O14 Zn1 O1 174.30(15) . .
O11 Zn1 O1 83.8(2) . .
O7 Zn2 O3 113.19(15) 3_655 2_654
O7 Zn2 O6 93.38(14) 3_655 1_655
O3 Zn2 O6 116.85(15) 2_654 1_655
O7 Zn2 O2 110.30(15) 3_655 .
O3 Zn2 O2 114.16(17) 2_654 .
O6 Zn2 O2 107.02(16) 1_655 .
C7 O1 Zn1 158.6(3) . .
C7 O2 Zn2 119.1(3) . .
C8 O3 Zn2 121.5(3) . 2_644
C8 O4 Zn1 144.8(3) . 2_644
C15 O5 Zn1 132.9(3) . 1_455
C15 O6 Zn2 139.2(3) . 1_455
C16 O7 Zn2 120.9(3) . 3_655
C1 O9 C9 114.0(3) . .
C2 C1 C6 121.6(3) . .
C2 C1 O9 120.7(3) . .
C6 C1 O9 117.7(3) . .
C1 C2 C3 119.0(4) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 120.2(4) . .
C4 C3 C7 120.3(4) . .
C2 C3 C7 119.5(4) . .
C5 C4 C3 120.4(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 119.5(4) . .
C4 C5 C8 121.6(3) . .
C6 C5 C8 118.9(4) . .
C1 C6 C5 119.2(4) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
O1 C7 O2 125.1(4) . .
O1 C7 C3 118.5(4) . .
O2 C7 C3 116.3(4) . .
O4 C8 O3 125.1(4) . .
O4 C8 C5 118.7(4) . .
O3 C8 C5 116.1(4) . .
C10 C9 O9 120.4(3) . .
C10 C9 C14 122.3(4) . .
O9 C9 C14 117.3(4) . .
C9 C10 C11 119.4(4) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 119.1(4) . .
C10 C11 C15 120.3(4) . .
C12 C11 C15 120.6(4) . .
C13 C12 C11 120.7(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C12 120.0(4) . .
C14 C13 C16 119.0(4) . .
C12 C13 C16 121.0(4) . .
C13 C14 C9 118.4(4) . .
C13 C14 H14 120.8 . .
C9 C14 H14 120.8 . .
O5 C15 O6 126.2(4) . .
O5 C15 C11 118.4(4) . .
O6 C15 C11 115.4(4) . .
O8 C16 O7 125.8(4) . .
O8 C16 C13 119.4(4) . .
O7 C16 C13 114.8(4) . .
C17 O10 Zn1 131.7(10) . .
C18 N1 C19 123.0(8) . .
C18 N1 C17 112.6(9) . .
C19 N1 C17 124.2(8) . .
O10 C17 N1 132.5(12) . .
O10 C17 H17 113.7 . .
N1 C17 H17 113.7 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C20 O11 Zn1 125.0(6) . .
C20 N2 C22 125.9(8) . .
C20 N2 C21 115.1(8) . .
C22 N2 C21 119.0(7) . .
O11 C20 N2 131.0(9) . .
O11 C20 H20 114.5 . .
N2 C20 H20 114.5 . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C23 N3 C24 123.5(9) . .
C23 N3 C25 118.7(9) . .
C24 N3 C25 117.7(8) . .
O12 C23 N3 129.1(11) . .
O12 C23 H23 115.5 . .
N3 C23 H23 115.5 . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 N4 C27 122.6(6) . .
C26 N4 C28 120.6(6) . .
C27 N4 C28 116.7(5) . .
O13 C26 N4 125.7(6) . .
O13 C26 H26 117.1 . .
N4 C26 H26 117.1 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Zn1 O14 H14B 108(5) . .
Zn1 O14 H14A 128(5) . .
H14B O14 H14A 102.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.043(3) 1_655
Zn1 O4 2.051(3) 2_654
Zn1 O10 2.080(6) .
Zn1 O14 2.095(4) .
Zn1 O11 2.107(6) .
Zn1 O1 2.126(3) .
Zn2 O7 1.935(3) 3_655
Zn2 O3 1.936(3) 2_654
Zn2 O6 1.946(3) 1_655
Zn2 O2 1.946(3) .
O1 C7 1.227(5) .
O2 C7 1.257(5) .
O3 C8 1.266(5) .
O3 Zn2 1.936(3) 2_644
O4 C8 1.229(5) .
O4 Zn1 2.051(3) 2_644
O5 C15 1.231(5) .
O5 Zn1 2.043(3) 1_455
O6 C15 1.265(5) .
O6 Zn2 1.946(3) 1_455
O7 C16 1.269(5) .
O7 Zn2 1.935(3) 3_655
O8 C16 1.215(6) .
O9 C1 1.391(4) .
O9 C9 1.393(4) .
C1 C2 1.377(6) .
C1 C6 1.380(5) .
C2 C3 1.388(5) .
C2 H2 0.9300 .
C3 C4 1.386(6) .
C3 C7 1.509(6) .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C5 C6 1.398(5) .
C5 C8 1.488(5) .
C6 H6 0.9300 .
C9 C10 1.370(6) .
C9 C14 1.395(5) .
C10 C11 1.394(5) .
C10 H10 0.9300 .
C11 C12 1.399(5) .
C11 C15 1.495(6) .
C12 C13 1.394(6) .
C12 H12 0.9300 .
C13 C14 1.389(6) .
C13 C16 1.515(5) .
C14 H14 0.9300 .
O10 C17 0.968(9) .
N1 C18 1.382(11) .
N1 C19 1.384(10) .
N1 C17 1.409(12) .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9601 .
C18 H18C 0.9601 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O11 C20 1.195(9) .
N2 C20 1.308(10) .
N2 C22 1.384(10) .
N2 C21 1.442(11) .
C20 H20 0.9300 .
C21 H21A 0.9599 .
C21 H21B 0.9601 .
C21 H21C 0.9601 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O12 C23 1.118(10) .
N3 C23 1.323(11) .
N3 C24 1.397(12) .
N3 C25 1.441(12) .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9599 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O13 C26 1.252(9) .
N4 C26 1.313(8) .
N4 C27 1.436(8) .
N4 C28 1.455(9) .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O14 H14B 0.899(10) .
O14 H14A 0.900(10) .
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
O14 H14B O13 0.899(10) 1.85(3) 2.700(6) 157(7) 1_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 175 41 ' '
2 0.000 0.500 0.000 175 41 ' '
3 0.134 0.578 0.587 10 0 ' '
4 0.134 0.922 0.087 10 0 ' '
5 0.338 0.690 0.738 33 2 ' '
6 0.337 0.810 0.238 33 2 ' '
7 0.662 0.190 0.761 33 2 ' '
8 0.662 0.310 0.261 33 2 ' '
9 0.865 0.078 0.913 10 0 ' '
10 0.865 0.422 0.413 10 0 ' '
