#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:25:33 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/06/7700676.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_7700676
loop_
_publ_author_name
'Luan, Lindong'
'Zhang, Ying'
'Zeng, Hongmei'
'Zou, Guohong'
'Dai, Yong'
'Zhou, Xiaoying'
'Lin, Zhien'
_publ_section_title
;
 Cluster-oxalate frameworks with extra-large channels: solvent-free
 synthesis, chemical stability, and proton conduction.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13130
_journal_page_last               13134
_journal_paper_doi               10.1039/c9dt02703c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C3 H6 In3 O26 P5, C4 H14 N2, 2(H2 O)'
_chemical_formula_sum            'C7 H27 In3 N2 O29 P5'
_chemical_formula_weight         1102.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-27 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.688(2)
_cell_angle_beta                 95.217(2)
_cell_angle_gamma                99.513(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7933(3)
_cell_length_b                   11.9038(3)
_cell_length_c                   13.2892(3)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9150
_cell_measurement_theta_min      3.7290
_cell_volume                     1586.12(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -84.00   10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6631  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6631   38.0000    0.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0528350000
_diffrn_orient_matrix_UB_12      0.0276018000
_diffrn_orient_matrix_UB_13      -0.0040339000
_diffrn_orient_matrix_UB_21      0.0413933000
_diffrn_orient_matrix_UB_22      0.0530551000
_diffrn_orient_matrix_UB_23      0.0003414000
_diffrn_orient_matrix_UB_31      -0.0061294000
_diffrn_orient_matrix_UB_32      -0.0224401000
_diffrn_orient_matrix_UB_33      -0.0565209000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+0.8181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5861
_reflns_number_total             6488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02703c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700675--7700676.cif.'
_cod_original_cell_volume        1586.11(8)
_cod_database_code               7700676
_shelx_shelxl_version_number     2014/7
_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   0.538
_shelx_estimated_absorpt_t_min   0.481
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O27(H27A,H27B), O28(H28A,H28B)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), N2(H2A,H2B,H2C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8), O12(H12), O16(H16), O19(H19), O20(H20)
;
_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
In1 In 0.76236(2) 0.48672(2) 0.48538(2) 0.01317(6) Uani 1 1 d .
In2 In 0.92770(2) 0.78591(2) 0.82084(2) 0.01408(6) Uani 1 1 d .
In3 In 0.76283(2) 0.49611(2) 0.98530(2) 0.01321(6) Uani 1 1 d .
P1 P 0.72043(7) 0.53512(7) 0.73902(6) 0.01285(16) Uani 1 1 d .
P2 P 0.70277(7) 0.43016(7) 0.21170(6) 0.01536(17) Uani 1 1 d .
P3 P 0.95833(7) 0.29905(7) 0.41046(6) 0.01396(16) Uani 1 1 d .
P4 P 0.96435(7) 0.30147(7) 0.97891(6) 0.01360(16) Uani 1 1 d .
P5 P 0.76818(9) 0.94138(8) 0.68750(7) 0.0253(2) Uani 1 1 d .
O1 O 0.7883(2) 0.4859(2) 0.64405(16) 0.0193(5) Uani 1 1 d .
O2 O 0.7591(2) 0.4789(2) 0.82282(16) 0.0220(5) Uani 1 1 d .
O3 O 0.7504(2) 0.67217(19) 0.78268(17) 0.0205(5) Uani 1 1 d .
O4 O 0.57558(19) 0.4918(2) 0.69817(17) 0.0215(5) Uani 1 1 d .
H4 H 0.5362 0.5313 0.7409 0.032 Uiso 1 1 calc GR
O5 O 0.7502(2) 0.4973(2) 0.32889(16) 0.0235(5) Uani 1 1 d .
O6 O 0.7738(2) 0.5046(2) 0.15052(16) 0.0215(5) Uani 1 1 d .
O7 O 0.5614(2) 0.4053(2) 0.18057(17) 0.0280(6) Uani 1 1 d .
O8 O 0.7379(2) 0.3018(2) 0.1793(2) 0.0295(6) Uani 1 1 d .
H8 H 0.8145 0.3089 0.1961 0.044 Uiso 1 1 calc GR
O9 O 0.8330(2) 0.32718(19) 0.44281(16) 0.0200(5) Uani 1 1 d .
O10 O 1.0705(2) 0.3819(2) 0.49050(17) 0.0241(5) Uani 1 1 d .
O11 O 0.9684(2) 0.29694(19) 0.29671(16) 0.0196(5) Uani 1 1 d .
O12 O 0.9523(2) 0.16736(19) 0.41608(18) 0.0231(5) Uani 1 1 d .
H12 H 1.0054 0.1369 0.3828 0.035 Uiso 1 1 calc GR
O13 O 0.8512(2) 0.3495(2) 0.94777(17) 0.0258(5) Uani 1 1 d .
O14 O 0.9846(2) 0.31385(19) 1.09641(16) 0.0199(5) Uani 1 1 d .
O15 O 1.0848(2) 0.3577(2) 0.94531(18) 0.0281(6) Uani 1 1 d .
O16 O 0.9386(2) 0.16401(19) 0.91287(17) 0.0219(5) Uani 1 1 d .
H16 H 0.8702 0.1452 0.8736 0.033 Uiso 1 1 calc GR
O17 O 0.8750(2) 0.8851(2) 0.71787(17) 0.0250(5) Uani 1 1 d .
O18 O 0.7479(2) 1.0503(2) 0.7705(2) 0.0399(7) Uani 1 1 d .
O19 O 0.6402(3) 0.8493(2) 0.6572(3) 0.0562(9) Uani 1 1 d .
H19 H 0.6526 0.7816 0.6284 0.084 Uiso 1 1 calc GR
O20 O 0.8036(3) 0.9686(3) 0.5840(2) 0.0544(9) Uani 1 1 d .
H20 H 0.7503 1.0010 0.5626 0.082 Uiso 1 1 calc GR
O21 O 0.56852(19) 0.37476(19) 0.45228(16) 0.0178(5) Uani 1 1 d .
O22 O 0.36762(18) 0.38250(18) 0.47327(16) 0.0159(4) Uani 1 1 d .
O23 O 0.8536(2) 0.89855(19) 0.95562(16) 0.0204(5) Uani 1 1 d .
O24 O 0.9130(2) 1.05976(18) 1.10143(16) 0.0191(5) Uani 1 1 d .
O25 O 0.5714(2) 0.37849(19) 0.94412(17) 0.0195(5) Uani 1 1 d .
O26 O 0.37039(19) 0.37965(19) 0.96944(17) 0.0204(5) Uani 1 1 d .
C1 C 0.4829(3) 0.4306(3) 0.4788(2) 0.0144(6) Uani 1 1 d .
C2 C 0.9336(3) 0.9882(3) 1.0167(2) 0.0174(7) Uani 1 1 d .
C3 C 0.4829(3) 0.4305(3) 0.9754(2) 0.0156(6) Uani 1 1 d .
C4 C 1.1040(4) 0.2203(3) 0.6460(3) 0.0321(9) Uani 1 1 d .
H4A H 1.1360 0.2711 0.6054 0.039 Uiso 1 1 calc R
H4B H 1.0852 0.1377 0.5985 0.039 Uiso 1 1 calc R
C5 C 0.9827(3) 0.2528(3) 0.6808(3) 0.0310(8) Uani 1 1 d .
H5A H 0.9142 0.2153 0.6213 0.037 Uiso 1 1 calc R
H5B H 0.9631 0.2205 0.7377 0.037 Uiso 1 1 calc R
C6 C 1.1835(4) 0.1342(4) 0.7814(3) 0.0413(10) Uani 1 1 d .
H6A H 1.0987 0.1253 0.7986 0.062 Uiso 1 1 calc GR
H6B H 1.2433 0.1532 0.8452 0.062 Uiso 1 1 calc GR
H6C H 1.1933 0.0604 0.7307 0.062 Uiso 1 1 calc GR
C7 C 1.3334(4) 0.2396(4) 0.6971(3) 0.0440(10) Uani 1 1 d .
H7A H 1.3326 0.1675 0.6393 0.066 Uiso 1 1 calc GR
H7B H 1.3982 0.2477 0.7548 0.066 Uiso 1 1 calc GR
H7C H 1.3507 0.3080 0.6729 0.066 Uiso 1 1 calc GR
N1 N 1.2068(3) 0.2325(3) 0.7349(2) 0.0281(7) Uani 1 1 d .
H1 H 1.2092 0.3084 0.7916 0.034 Uiso 1 1 calc R
N2 N 0.9886(3) 0.3850(3) 0.7192(3) 0.0381(8) Uani 1 1 d .
H2A H 1.0036 0.4147 0.6666 0.046 Uiso 1 1 calc GR
H2B H 1.0507 0.4199 0.7743 0.046 Uiso 1 1 calc GR
H2C H 0.9148 0.3993 0.7397 0.046 Uiso 1 1 calc GR
O27 O 0.6345(5) 0.2173(4) 0.7048(4) 0.1005(15) Uani 1 1 d .
H27A H 0.6783 0.1872 0.7423 0.151 Uiso 1 1 d G
H27B H 0.6444 0.2927 0.7362 0.151 Uiso 1 1 d G
O28 O 0.6506(8) 0.0787(6) 0.5054(5) 0.164(3) Uani 1 1 d .
H28A H 0.6125 0.1365 0.5279 0.245 Uiso 1 1 d G
H28B H 0.6642 0.0793 0.4435 0.245 Uiso 1 1 d G
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'
In In -0.7276 1.3100 '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'
P P 0.1023 0.0942 '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
O1 In1 O5 175.47(8) . .
O1 In1 O10 93.34(8) . 2_766
O1 In1 O21 92.18(8) . .
O1 In1 O22 90.78(8) . 2_666
O5 In1 O21 92.31(8) . .
O5 In1 O22 89.94(8) . 2_666
O9 In1 O1 87.26(8) . .
O9 In1 O5 93.37(9) . .
O9 In1 O10 101.49(9) . 2_766
O9 In1 O21 88.31(8) . .
O9 In1 O22 162.63(8) . 2_666
O10 In1 O5 82.14(8) 2_766 .
O10 In1 O21 168.96(8) 2_766 .
O10 In1 O22 95.85(8) 2_766 2_666
O21 In1 O22 74.51(7) . 2_666
O3 In2 O11 104.55(8) . 2_766
O3 In2 O14 95.49(8) . 2_767
O3 In2 O17 92.75(8) . .
O3 In2 O23 86.59(8) . .
O3 In2 O24 162.48(8) . 2_777
O11 In2 O14 81.25(8) 2_766 2_767
O11 In2 O17 87.06(8) 2_766 .
O11 In2 O23 168.86(8) 2_766 .
O11 In2 O24 92.92(8) 2_766 2_777
O14 In2 O17 167.08(9) 2_767 .
O14 In2 O23 97.70(8) 2_767 .
O14 In2 O24 88.41(8) 2_767 2_777
O17 In2 O23 92.70(8) . .
O17 In2 O24 86.70(8) . 2_777
O23 In2 O24 75.95(8) . 2_777
O2 In3 O6 176.24(8) . 1_556
O2 In3 O25 88.61(8) . .
O2 In3 O26 100.55(8) . 2_667
O6 In3 O25 91.89(8) 1_556 .
O6 In3 O26 83.17(8) 1_556 2_667
O13 In3 O2 84.39(8) . .
O13 In3 O6 91.87(8) . 1_556
O13 In3 O15 103.03(10) . 2_767
O13 In3 O25 92.21(9) . .
O13 In3 O26 165.90(9) . 2_667
O15 In3 O2 100.76(9) 2_767 .
O15 In3 O6 79.72(8) 2_767 1_556
O15 In3 O25 162.74(9) 2_767 .
O15 In3 O26 89.11(9) 2_767 2_667
O25 In3 O26 74.84(8) . 2_667
O1 P1 O4 106.77(12) . .
O2 P1 O1 106.76(12) . .
O2 P1 O4 109.89(13) . .
O3 P1 O1 112.50(13) . .
O3 P1 O2 112.20(12) . .
O3 P1 O4 108.57(13) . .
O5 P2 O6 105.84(12) . .
O5 P2 O8 110.22(13) . .
O6 P2 O8 108.75(14) . .
O7 P2 O5 115.00(13) . .
O7 P2 O6 112.47(13) . .
O7 P2 O8 104.50(13) . .
O9 P3 O10 111.71(13) . .
O9 P3 O11 111.67(12) . .
O9 P3 O12 103.08(12) . .
O10 P3 O11 112.92(13) . .
O10 P3 O12 107.90(13) . .
O11 P3 O12 108.99(12) . .
O13 P4 O14 112.96(13) . .
O13 P4 O15 111.55(14) . .
O13 P4 O16 107.20(13) . .
O14 P4 O15 111.36(12) . .
O14 P4 O16 108.00(12) . .
O15 P4 O16 105.32(13) . .
O17 P5 O19 110.53(15) . .
O17 P5 O20 103.17(15) . .
O18 P5 O17 116.13(14) . .
O18 P5 O19 106.35(17) . .
O18 P5 O20 112.25(17) . .
O19 P5 O20 108.3(2) . .
P1 O1 In1 132.18(12) . .
P1 O2 In3 142.99(14) . .
P1 O3 In2 127.58(13) . .
P1 O4 H4 109.5 . .
P2 O5 In1 145.52(14) . .
P2 O6 In3 135.00(13) . 1_554
P2 O8 H8 109.5 . .
P3 O9 In1 133.01(13) . .
P3 O10 In1 145.72(13) . 2_766
P3 O11 In2 134.44(12) . 2_766
P3 O12 H12 109.5 . .
P4 O13 In3 144.58(14) . .
P4 O14 In2 131.49(13) . 2_767
P4 O15 In3 137.01(14) . 2_767
P4 O16 H16 109.5 . .
P5 O17 In2 141.50(14) . .
P5 O19 H19 109.5 . .
P5 O20 H20 109.5 . .
C1 O21 In1 115.44(19) . .
C1 O22 In1 114.60(18) . 2_666
C2 O23 In2 114.6(2) . .
C2 O24 In2 113.88(19) . 2_777
C3 O25 In3 115.09(19) . .
C3 O26 In3 114.69(19) . 2_667
O21 C1 O22 125.0(3) . .
O21 C1 C1 118.4(3) . 2_666
O22 C1 C1 116.5(3) . 2_666
O23 C2 C2 117.2(3) . 2_777
O24 C2 O23 124.9(3) . .
O24 C2 C2 117.9(3) . 2_777
O25 C3 C3 116.8(3) . 2_667
O26 C3 O25 125.5(3) . .
O26 C3 C3 117.7(3) . 2_667
H4A C4 H4B 107.5 . .
C5 C4 H4A 108.5 . .
C5 C4 H4B 108.5 . .
C5 C4 N1 115.2(3) . .
N1 C4 H4A 108.5 . .
N1 C4 H4B 108.5 . .
C4 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N2 C5 C4 113.1(3) . .
N2 C5 H5A 109.0 . .
N2 C5 H5B 109.0 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C6 H6A 109.5 . .
N1 C6 H6B 109.5 . .
N1 C6 H6C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
C4 N1 H1 107.7 . .
C6 N1 C4 112.8(3) . .
C6 N1 C7 110.3(3) . .
C6 N1 H1 107.7 . .
C7 N1 C4 110.4(3) . .
C7 N1 H1 107.7 . .
C5 N2 H2A 109.5 . .
C5 N2 H2B 109.5 . .
C5 N2 H2C 109.5 . .
H2A N2 H2B 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
H27A O27 H27B 109.5 . .
H28A O28 H28B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.1048(19) .
In1 O5 2.115(2) .
In1 O9 2.100(2) .
In1 O10 2.112(2) 2_766
In1 O21 2.214(2) .
In1 O22 2.244(2) 2_666
In2 O3 2.075(2) .
In2 O11 2.102(2) 2_766
In2 O14 2.1192(19) 2_767
In2 O17 2.157(2) .
In2 O23 2.191(2) .
In2 O24 2.209(2) 2_777
In3 O2 2.102(2) .
In3 O6 2.158(2) 1_556
In3 O13 2.076(2) .
In3 O15 2.095(2) 2_767
In3 O25 2.214(2) .
In3 O26 2.222(2) 2_667
P1 O1 1.528(2) .
P1 O2 1.524(2) .
P1 O3 1.523(2) .
P1 O4 1.554(2) .
P2 O5 1.513(2) .
P2 O6 1.537(2) .
P2 O7 1.499(2) .
P2 O8 1.577(2) .
P3 O9 1.515(2) .
P3 O10 1.518(2) .
P3 O11 1.518(2) .
P3 O12 1.583(2) .
P4 O13 1.508(2) .
P4 O14 1.515(2) .
P4 O15 1.528(2) .
P4 O16 1.568(2) .
P5 O17 1.509(2) .
P5 O18 1.488(3) .
P5 O19 1.550(3) .
P5 O20 1.571(3) .
O4 H4 0.8200 .
O6 In3 2.158(2) 1_554
O8 H8 0.8200 .
O10 In1 2.112(2) 2_766
O11 In2 2.102(2) 2_766
O12 H12 0.8200 .
O14 In2 2.1192(19) 2_767
O15 In3 2.095(2) 2_767
O16 H16 0.8200 .
O19 H19 0.8200 .
O20 H20 0.8200 .
O21 C1 1.242(4) .
O22 In1 2.244(2) 2_666
O22 C1 1.266(3) .
O23 C2 1.259(4) .
O24 In2 2.209(2) 2_777
O24 C2 1.253(4) .
O25 C3 1.257(4) .
O26 In3 2.222(2) 2_667
O26 C3 1.248(4) .
C1 C1 1.541(6) 2_666
C2 C2 1.545(6) 2_777
C3 C3 1.548(6) 2_667
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.499(5) .
C4 N1 1.500(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 N2 1.488(4) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C6 N1 1.479(4) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C7 N1 1.496(5) .
N1 H1 0.9800 .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
O27 H27A 0.8499 .
O27 H27B 0.8501 .
O28 H28A 0.8498 .
O28 H28B 0.8502 .
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 O6 0.98 2.09 2.997(4) 152.8 2_766
N2 H2A O10 0.89 2.45 3.233(4) 147.2 .
N2 H2B O6 0.89 1.99 2.828(4) 157.5 2_766
N2 H2C O1 0.89 2.34 2.882(4) 119.1 .
N2 H2C O2 0.89 2.27 3.143(4) 165.3 .
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_4
In1 O21 C1 O22 -175.0(2) . .
In1 O21 C1 C1 5.5(4) . 2_666
In1 O22 C1 O21 -174.8(2) 2_666 .
In1 O22 C1 C1 4.8(4) 2_666 2_666
In2 O23 C2 O24 -175.7(2) . .
In2 O23 C2 C2 5.1(4) . 2_777
In2 O24 C2 O23 -175.2(2) 2_777 .
In2 O24 C2 C2 4.0(4) 2_777 2_777
In3 O25 C3 O26 -173.1(2) . .
In3 O25 C3 C3 7.5(4) . 2_667
In3 O26 C3 O25 -172.7(2) 2_667 .
In3 O26 C3 C3 6.7(4) 2_667 2_667
O1 P1 O2 In3 163.4(2) . .
O1 P1 O3 In2 -48.89(18) . .
O2 P1 O1 In1 165.68(16) . .
O2 P1 O3 In2 71.52(19) . .
O3 P1 O1 In1 -70.83(19) . .
O3 P1 O2 In3 39.7(3) . .
O4 P1 O1 In1 48.2(2) . .
O4 P1 O2 In3 -81.2(2) . .
O4 P1 O3 In2 -166.83(14) . .
O5 P2 O6 In3 -173.31(18) . 1_554
O6 P2 O5 In1 -163.8(2) . .
O7 P2 O5 In1 71.4(3) . .
O7 P2 O6 In3 -47.0(2) . 1_554
O8 P2 O5 In1 -46.4(3) . .
O8 P2 O6 In3 68.3(2) . 1_554
O9 P3 O10 In1 -119.3(3) . 2_766
O9 P3 O11 In2 -155.74(16) . 2_766
O10 P3 O9 In1 52.2(2) . .
O10 P3 O11 In2 77.4(2) . 2_766
O11 P3 O9 In1 -75.37(19) . .
O11 P3 O10 In1 7.6(3) . 2_766
O12 P3 O9 In1 167.76(15) . .
O12 P3 O10 In1 128.1(2) . 2_766
O12 P3 O11 In2 -42.5(2) . 2_766
O13 P4 O14 In2 153.73(16) . 2_767
O13 P4 O15 In3 93.7(2) . 2_767
O14 P4 O13 In3 50.7(3) . .
O14 P4 O15 In3 -33.5(3) . 2_767
O15 P4 O13 In3 -75.6(3) . .
O15 P4 O14 In2 -79.8(2) . 2_767
O16 P4 O13 In3 169.6(2) . .
O16 P4 O14 In2 35.4(2) . 2_767
O16 P4 O15 In3 -150.4(2) . 2_767
O18 P5 O17 In2 69.6(3) . .
O19 P5 O17 In2 -51.6(3) . .
O20 P5 O17 In2 -167.1(2) . .
C5 C4 N1 C6 75.4(4) . .
C5 C4 N1 C7 -160.7(3) . .
N1 C4 C5 N2 79.5(4) . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.500 1.000 1.000 207.8 60.1
