#------------------------------------------------------------------------------
#$Date: 2020-07-21 04:43:14 +0300 (Tue, 21 Jul 2020) $
#$Revision: 254423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240905.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_7240905
loop_
_publ_author_name
'AL-Fayaad, Hydar'
'Arachchige, Kasun'
'Clegg, Jack Kay'
_publ_section_title
;
 A heterofunctional ligand approach for the preparation of high
 connectivity coordination polymers: combining a “bridge”
 and “pillar” in one ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01020K
_journal_year                    2020
_chemical_formula_moiety
'H20 Na2 O10, C18 H12 N2 O4, C18 H10 N2 O4, 8(H2 O)'
_chemical_formula_sum            'C36 H58 N4 Na2 O26'
_chemical_formula_weight         1008.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-10 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.580(7)
_cell_angle_beta                 98.222(6)
_cell_angle_gamma                117.146(6)
_cell_formula_units_Z            1
_cell_length_a                   10.4109(6)
_cell_length_b                   11.1279(7)
_cell_length_c                   12.1125(10)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.123
_cell_measurement_theta_min      3.566
_cell_volume                     1178.13(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4205
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         3.566
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   25.123
_exptl_transmission_factor_min   3.566
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0947
_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)+(0.0424P)²+3.8075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3706
_reflns_number_total             4205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01020k1.cif
_cod_data_source_block           Na2(H2L)L
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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_cell_volume        1178.13(15)
_cod_database_code               7240905
_shelxl_version_number           2013-4
_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_max   0.992
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.855(4)
 0.145(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All H(H) groups, All H(H,H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 H2N-N2N
 0.84 with sigma of 0.02
 O5-H5B
 0.88 with sigma of 0.02
 O5-H5A
 0.88 with sigma of 0.02
 H10B-O10
 0.87 with sigma of 0.02
 H11B-O11
 0.87 with sigma of 0.02
 H9B-O9
 0.87 with sigma of 0.02
 O6-H6B
 0.87 with sigma of 0.02
 O13-H13A
 0.87 with sigma of 0.02
 O13-H13B
 0.87 with sigma of 0.02
4.a Free rotating group:
 O11(H11A), O10(H10A), O12(H12A,H12B)
4.b Rotating group:
 O9(H9A), O8(H8A,H8B), O6(H6A), O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Na1 Na 0.8326(2) 0.8496(2) 0.51826(18) 0.0296(5) Uani 1 1 d . . . . .
O4 O 0.8651(4) 0.6676(4) 0.2110(3) 0.0223(8) Uani 1 1 d . . . . .
O5 O 1.0557(4) 1.0680(4) 0.6343(3) 0.0251(8) Uani 1 1 d D . . . .
O1 O 1.2241(4) 1.0243(4) -0.2030(3) 0.0282(9) Uani 1 1 d . . . . .
O3 O 1.0408(4) 0.6413(4) 0.3129(3) 0.0293(9) Uani 1 1 d . . . . .
O9 O 1.0084(4) 0.7459(4) 0.5378(3) 0.0305(9) Uani 1 1 d D . . . .
H9A H 1.0112 0.7048 0.4668 0.046 Uiso 1 1 d GR . . . .
O2 O 1.3010(4) 0.8970(4) -0.3094(3) 0.0352(10) Uani 1 1 d . . . . .
O8 O 0.6918(4) 0.6062(4) 0.3709(3) 0.0339(9) Uani 1 1 d . . . . .
H8A H 0.7044 0.5440 0.4010 0.051 Uiso 1 1 d GR . . . .
H8B H 0.7312 0.6050 0.3100 0.051 Uiso 1 1 d GR . . . .
O6 O 0.6871(5) 0.7758(4) 0.6502(4) 0.0380(10) Uani 1 1 d D . . . .
H6A H 0.6735 0.6911 0.6586 0.057 Uiso 1 1 d GR . . . .
N2N N 0.3973(4) 0.2986(4) 0.0157(4) 0.0209(9) Uani 1 1 d D . . . .
N1N N 0.8895(4) 0.7951(4) -0.0092(4) 0.0229(10) Uani 1 1 d . . . . .
O11 O 0.8376(5) 0.4998(5) 0.5921(4) 0.0429(11) Uani 1 1 d D . . . .
H11A H 0.8848 0.4732 0.6378 0.064 Uiso 1 1 d G . . . .
O13 O 0.3803(5) 0.4857(5) 0.3098(4) 0.0448(11) Uani 1 1 d D . . . .
O7 O 0.6452(5) 0.9202(5) 0.4561(4) 0.0450(11) Uani 1 1 d . . . . .
H7A H 0.5640 0.8474 0.4011 0.067 Uiso 1 1 d GR . . . .
H7B H 0.6812 0.9864 0.4190 0.067 Uiso 1 1 d GR . . . .
O10 O 0.6257(5) 0.3101(5) 0.3832(4) 0.0488(12) Uani 1 1 d D . . . .
H10A H 0.6208 0.2289 0.3574 0.073 Uiso 1 1 d G . . . .
C12 C 1.1875(5) 0.8954(5) -0.0062(4) 0.0139(9) Uani 1 1 d . . . . .
C15 C 1.3479(5) 0.9514(5) -0.0050(4) 0.0146(9) Uani 1 1 d . . . . .
C8 C 0.9581(5) 0.6263(5) 0.2180(4) 0.0152(10) Uani 1 1 d . . . . .
C17 C 1.2991(5) 0.9642(5) -0.2145(4) 0.0166(10) Uani 1 1 d . . . . .
C16 C 1.3996(5) 0.9775(4) -0.1029(4) 0.0129(9) Uani 1 1 d . . . . .
C3 C 0.6938(5) 0.4014(5) 0.0121(4) 0.0144(9) Uani 1 1 d . . . . .
C13 C 1.1481(5) 0.9514(6) 0.0880(4) 0.0186(10) Uani 1 1 d . . . . .
C18 C 1.4495(5) 0.9758(5) 0.0965(4) 0.0134(9) Uani 1 1 d . . . . .
C2 C 0.6449(5) 0.3593(5) 0.1075(4) 0.0162(10) Uani 1 1 d . . . . .
C6 C 0.8541(5) 0.4578(5) 0.0095(4) 0.0150(10) Uani 1 1 d . . . . .
C9 C 0.8803(5) 0.4044(5) -0.0949(4) 0.0155(10) Uani 1 1 d . . . . .
C4 C 0.5892(5) 0.3878(5) -0.0806(4) 0.0174(10) Uani 1 1 d . . . . .
C7 C 0.9749(5) 0.5552(5) 0.1053(4) 0.0139(9) Uani 1 1 d . . . . .
C1 C 0.4960(5) 0.3100(5) 0.1051(4) 0.0195(10) Uani 1 1 d . . . . .
H1 H 0.4633 0.2833 0.1701 0.023 Uiso 1 1 calc R . . . .
C5 C 0.4415(5) 0.3347(5) -0.0771(5) 0.0199(11) Uani 1 1 d . . . . .
O12 O 1.3462(5) 0.8626(6) 0.3634(5) 0.0676(16) Uani 1 1 d . . . . .
H12A H 1.2611 0.7920 0.3620 0.101 Uiso 1 1 d G . . . .
H12B H 1.3535 0.9357 0.4125 0.101 Uiso 1 1 d G . . . .
C11 C 1.0733(5) 0.7868(5) -0.1004(4) 0.0193(10) Uani 1 1 d . . . . .
C14 C 0.9982(6) 0.8991(6) 0.0829(5) 0.0226(11) Uani 1 1 d . . . . .
C10 C 0.9262(5) 0.7383(5) -0.0997(5) 0.0227(11) Uani 1 1 d . . . . .
H2 H 0.703(5) 0.358(5) 0.175(4) 0.006(11) Uiso 1 1 d . . . . .
H14 H 0.968(5) 0.930(5) 0.150(4) 0.012(12) Uiso 1 1 d . . . . .
H10 H 0.839(5) 0.663(5) -0.164(4) 0.009(11) Uiso 1 1 d . . . . .
H11 H 1.099(6) 0.746(5) -0.166(5) 0.022(13) Uiso 1 1 d . . . . .
H9 H 0.792(6) 0.329(5) -0.167(4) 0.017(12) Uiso 1 1 d . . . . .
H4 H 0.618(6) 0.420(6) -0.150(5) 0.027(14) Uiso 1 1 d . . . . .
H5 H 0.370(5) 0.323(5) -0.140(4) 0.007(11) Uiso 1 1 d . . . . .
H18 H 1.420(6) 0.962(5) 0.155(5) 0.015(13) Uiso 1 1 d . . . . .
H2N H 0.303(3) 0.255(11) 0.006(10) 0.14(5) Uiso 1 1 d D . . . .
H13 H 1.212(6) 1.013(6) 0.147(5) 0.028(16) Uiso 1 1 d . . . . .
H5A H 1.059(6) 1.145(4) 0.675(4) 0.023(14) Uiso 1 1 d D . . . .
H5B H 1.121(6) 1.052(7) 0.674(5) 0.06(2) Uiso 1 1 d D . . . .
H10B H 0.688(8) 0.351(9) 0.453(4) 0.086 Uiso 1 1 d DR . . . .
H9B H 1.100(4) 0.796(8) 0.581(6) 0.086 Uiso 1 1 d DR . . . .
H11B H 0.900(8) 0.574(6) 0.574(7) 0.086 Uiso 1 1 d DR . . . .
H6B H 0.592(3) 0.745(9) 0.638(7) 0.086 Uiso 1 1 d DR . . . .
H13A H 0.467(6) 0.550(8) 0.357(7) 0.12(4) Uiso 1 1 d D . . . .
H13B H 0.322(13) 0.478(15) 0.356(10) 0.177 Uiso 1 1 d DR . . . .
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'
Na Na 0.0362 0.0249 '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
O5 Na1 Na1 39.85(9) . 2_776 ?
O5 Na1 Na1 39.41(9) 2_776 2_776 ?
O5 Na1 O5 79.26(14) . 2_776 ?
O5 Na1 O9 83.22(13) . . ?
O5 Na1 O9 85.86(14) 2_776 . ?
O5 Na1 O8 154.23(15) . . ?
O5 Na1 O8 86.33(14) 2_776 . ?
O5 Na1 O7 87.34(14) 2_776 . ?
O5 Na1 O7 105.03(16) . . ?
O9 Na1 Na1 82.92(11) . 2_776 ?
O8 Na1 Na1 122.69(13) . 2_776 ?
O8 Na1 O9 74.46(13) . . ?
O6 Na1 Na1 144.03(15) . 2_776 ?
O6 Na1 O5 169.15(17) . 2_776 ?
O6 Na1 O5 105.15(16) . . ?
O6 Na1 O9 104.39(15) . . ?
O6 Na1 O8 92.94(15) . . ?
O6 Na1 O7 81.95(15) . . ?
O7 Na1 Na1 97.89(13) . 2_776 ?
O7 Na1 O9 168.14(16) . . ?
O7 Na1 O8 95.43(16) . . ?
Na1 O5 Na1 100.74(14) . 2_776 ?
Na1 O5 H5A 126(3) . . ?
Na1 O5 H5A 100(3) 2_776 . ?
Na1 O5 H5B 103(5) 2_776 . ?
Na1 O5 H5B 112(5) . . ?
H5A O5 H5B 110(6) . . ?
Na1 O9 H9A 110.7 . . ?
Na1 O9 H9B 122(6) . . ?
H9A O9 H9B 107.2 . . ?
Na1 O8 H8A 110.5 . . ?
Na1 O8 H8B 110.6 . . ?
H8A O8 H8B 103.4 . . ?
Na1 O6 H6A 112.2 . . ?
Na1 O6 H6B 127(6) . . ?
H6A O6 H6B 90.6 . . ?
C1 N2N C5 119.5(4) . . ?
C1 N2N H2N 124(8) . . ?
C5 N2N H2N 115(8) . . ?
C14 N1N C10 119.5(4) . . ?
H11A O11 H11B 111.4 . . ?
H13A O13 H13B 102(10) . . ?
Na1 O7 H7A 110.9 . . ?
Na1 O7 H7B 110.9 . . ?
H7A O7 H7B 103.2 . . ?
H10A O10 H10B 106.1 . . ?
C13 C12 C15 120.6(4) . . ?
C11 C12 C15 121.4(4) . . ?
C11 C12 C13 118.0(4) . . ?
C16 C15 C12 122.4(4) . . ?
C18 C15 C12 118.8(4) . . ?
C18 C15 C16 118.8(4) . . ?
O4 C8 O3 124.6(4) . . ?
O4 C8 C7 117.8(4) . . ?
O3 C8 C7 117.6(4) . . ?
O1 C17 O2 125.5(4) . . ?
O1 C17 C16 116.8(4) . . ?
O2 C17 C16 117.7(4) . . ?
C15 C16 C17 122.4(4) . . ?
C18 C16 C15 119.0(4) 2_875 . ?
C18 C16 C17 118.5(4) 2_875 . ?
C2 C3 C6 121.5(4) . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 C6 120.5(4) . . ?
C12 C13 H13 121(4) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120(4) . . ?
C15 C18 C16 122.1(4) . 2_875 ?
C15 C18 H18 119(3) . . ?
C16 C18 H18 119(3) 2_875 . ?
C3 C2 H2 127(3) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 115(3) . . ?
C9 C6 C3 117.0(4) . . ?
C7 C6 C3 123.4(4) . . ?
C7 C6 C9 119.6(4) . . ?
C6 C9 H9 121(3) . . ?
C7 C9 C6 121.8(4) 2_765 . ?
C7 C9 H9 117(3) 2_765 . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 122(3) . . ?
C5 C4 H4 118(3) . . ?
C6 C7 C8 123.4(4) . . ?
C6 C7 C9 118.6(4) . 2_765 ?
C9 C7 C8 118.0(4) 2_765 . ?
N2N C1 C2 122.5(5) . . ?
N2N C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2N C5 C4 121.6(5) . . ?
N2N C5 H5 119(3) . . ?
C4 C5 H5 120(3) . . ?
H12A O12 H12B 104.5 . . ?
C12 C11 H11 119(3) . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 121(3) . . ?
N1N C14 C13 122.0(5) . . ?
N1N C14 H14 117(3) . . ?
C13 C14 H14 120(3) . . ?
N1N C10 C11 121.2(5) . . ?
N1N C10 H10 114(3) . . ?
C11 C10 H10 125(3) . . ?
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
Na1 Na1 3.734(4) 2_776 ?
Na1 O5 2.412(4) . ?
Na1 O5 2.435(4) 2_776 ?
Na1 O9 2.579(4) . ?
Na1 O8 2.522(4) . ?
Na1 O6 2.367(5) . ?
Na1 O7 2.492(5) . ?
O4 C8 1.247(6) . ?
O5 Na1 2.435(4) 2_776 ?
O5 H5A 0.88(2) . ?
O5 H5B 0.88(2) . ?
O1 C17 1.243(6) . ?
O3 C8 1.264(6) . ?
O9 H9A 0.8999 . ?
O9 H9B 0.87(2) . ?
O2 C17 1.247(6) . ?
O8 H8A 0.8944 . ?
O8 H8B 0.8944 . ?
O6 H6A 0.9159 . ?
O6 H6B 0.87(2) . ?
N2N C1 1.324(6) . ?
N2N C5 1.340(7) . ?
N2N H2N 0.85(2) . ?
N1N C14 1.338(7) . ?
N1N C10 1.345(7) . ?
O11 H11A 0.8698 . ?
O11 H11B 0.88(2) . ?
O13 H13A 0.87(2) . ?
O13 H13B 0.87(2) . ?
O7 H7A 0.9008 . ?
O7 H7B 0.9018 . ?
O10 H10A 0.8701 . ?
O10 H10B 0.87(2) . ?
C12 C15 1.489(6) . ?
C12 C13 1.392(7) . ?
C12 C11 1.387(7) . ?
C15 C16 1.400(6) . ?
C15 C18 1.390(6) . ?
C8 C7 1.510(6) . ?
C17 C16 1.523(6) . ?
C16 C18 1.396(6) 2_875 ?
C3 C2 1.408(6) . ?
C3 C6 1.499(6) . ?
C3 C4 1.378(6) . ?
C13 C14 1.381(7) . ?
C13 H13 0.82(6) . ?
C18 C16 1.396(6) 2_875 ?
C18 H18 0.83(5) . ?
C2 C1 1.381(6) . ?
C2 H2 0.95(5) . ?
C6 C9 1.404(6) . ?
C6 C7 1.392(6) . ?
C9 C7 1.396(6) 2_765 ?
C9 H9 1.04(5) . ?
C4 C5 1.383(6) . ?
C4 H4 1.01(5) . ?
C7 C9 1.396(6) 2_765 ?
C1 H1 0.9500 . ?
C5 H5 0.93(5) . ?
O12 H12A 0.8704 . ?
O12 H12B 0.8701 . ?
C11 C10 1.374(7) . ?
C11 H11 0.97(5) . ?
C14 H14 0.97(5) . ?
C10 H10 0.98(5) . ?
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
O9 H9A O3 0.90 1.98 2.870(5) 171.9 .
O8 H8B O4 0.89 1.95 2.807(5) 160.5 .
O6 H6A O13 0.92 1.92 2.828(6) 170.0 2_666
O7 H7A O12 0.90 2.34 2.873(7) 118.0 1_455
O10 H10A O2 0.87 1.95 2.770(6) 155.7 2_765
N2N H2N N1N 0.85(2) 1.83(4) 2.659(5) 165(11) 2_665
O10 H10B O11 0.87(2) 1.95(4) 2.781(7) 160(8) .
O9 H9B O2 0.87(2) 1.96(2) 2.827(5) 174(8) 1_556
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.855(4)
2 0.145(4)
