# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Seong Huh' _publ_contact_author_email SHUH@HUFS.AC.KR _publ_section_title ; Catenation-Free In-MOF with Multiple One-Dimensional Pores ; loop_ _publ_author_name 'Seong Huh' 'Sung-Jin Kim' 'Youngmee Kim' 'Tae-Whan Kwon' 'Noejung Park' # Attachment 'CCDC646877_revised_.cif' data_InNaphDC _database_code_depnum_ccdc_archive 'CCDC 646877' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H38 In N2 O11' _chemical_formula_weight 753.48 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' O O 0.0106 0.0060 '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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' _cell_length_a 31.745(3) _cell_length_b 31.745(3) _cell_length_c 8.2835(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8347.9(19) _cell_formula_units_Z 8 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 5717 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 23.21 _exptl_crystal_description needle _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3064 _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 170(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method '/f and /w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44090 _diffrn_reflns_av_R_equivalents 0.1435 _diffrn_reflns_av_sigmaI/netI 0.1262 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 25.99 _reflns_number_total 8208 _reflns_number_gt 4900 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1997)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+97.7812P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8208 _refine_ls_number_parameters 418 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1460 _refine_ls_R_factor_gt 0.0998 _refine_ls_wR_factor_ref 0.2812 _refine_ls_wR_factor_gt 0.2668 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 In1 In 0.53458(2) 0.69304(2) 1.09690(8) 0.0210(2) Uani 1 1 d . . . O11 O 0.5879(2) 0.6472(2) 1.0719(9) 0.0300(17) Uani 1 1 d . . . O12 O 0.5705(2) 0.6850(2) 0.8635(8) 0.0291(17) Uani 1 1 d . . . O13 O 0.5595(2) 0.7026(2) 1.3676(8) 0.0295(17) Uani 1 1 d . . . O14 O 0.5827(2) 0.7391(2) 1.1632(9) 0.0290(17) Uani 1 1 d . . . O21 O 0.5097(2) 0.7503(2) 0.9560(9) 0.0289(17) Uani 1 1 d . . . O22 O 0.4847(2) 0.7358(2) 1.1935(9) 0.0310(18) Uani 1 1 d . . . O23 O 0.4955(2) 0.6410(2) 1.2020(9) 0.0273(16) Uani 1 1 d . . . O24 O 0.4833(2) 0.6592(2) 0.9531(9) 0.0301(17) Uani 1 1 d . . . C11 C 0.5949(3) 0.6591(3) 0.9310(12) 0.024(2) Uani 1 1 d . . . C12 C 0.6327(3) 0.6442(3) 0.8436(13) 0.027(2) Uani 1 1 d . . . C13 C 0.6390(4) 0.6563(3) 0.6900(13) 0.033(3) Uani 1 1 d . . . H13 H 0.6203 0.6753 0.6435 0.040 Uiso 1 1 calc R . . C14 C 0.6731(3) 0.6411(3) 0.5967(13) 0.027(2) Uani 1 1 d . . . C15 C 0.6796(4) 0.6519(4) 0.4337(14) 0.045(3) Uani 1 1 d . . . H15 H 0.6618 0.6716 0.3863 0.054 Uiso 1 1 calc R . . C16 C 0.7103(4) 0.6349(4) 0.3441(14) 0.039(3) Uani 1 1 d . . . H16 H 0.7138 0.6425 0.2364 0.047 Uiso 1 1 calc R . . C17 C 0.7378(3) 0.6048(3) 0.4191(13) 0.029(2) Uani 1 1 d . . . C18 C 0.7346(3) 0.5949(3) 0.5774(12) 0.025(2) Uani 1 1 d . . . H18 H 0.7540 0.5766 0.6240 0.030 Uiso 1 1 calc R . . C19 C 0.7014(3) 0.6126(3) 0.6740(13) 0.030(3) Uani 1 1 d . . . C110 C 0.6951(3) 0.6017(4) 0.8331(13) 0.032(3) Uani 1 1 d . . . H110 H 0.7142 0.5838 0.8835 0.039 Uiso 1 1 calc R . . C111 C 0.6615(3) 0.6165(3) 0.9184(13) 0.032(3) Uani 1 1 d . . . H111 H 0.6576 0.6084 1.0253 0.038 Uiso 1 1 calc R . . C112 C 0.5819(3) 0.7324(3) 1.3124(14) 0.026(2) Uani 1 1 d . . . C21 C 0.4859(4) 0.7588(3) 1.0710(13) 0.029(2) Uani 1 1 d . . . C22 C 0.4598(4) 0.7978(3) 1.0641(14) 0.032(3) Uani 1 1 d . . . C23 C 0.4309(3) 0.8074(4) 1.1922(15) 0.035(3) Uani 1 1 d . . . H23 H 0.4279 0.7888 1.2782 0.042 Uiso 1 1 calc R . . C24 C 0.4082(4) 0.8429(4) 1.1884(14) 0.036(3) Uani 1 1 d . . . H24 H 0.3900 0.8487 1.2734 0.043 Uiso 1 1 calc R . . C25 C 0.4111(4) 0.8713(4) 1.0610(13) 0.033(3) Uani 1 1 d . . . C26 C 0.4095(3) 0.6128(3) 0.9449(13) 0.030(3) Uani 1 1 d . . . H26 H 0.4161 0.6309 0.8603 0.036 Uiso 1 1 calc R . . C27 C 0.4359(4) 0.6094(3) 1.0701(13) 0.032(3) Uani 1 1 d . . . C28 C 0.4276(3) 0.5818(3) 1.2006(13) 0.030(2) Uani 1 1 d . . . H28 H 0.4458 0.5804 1.2884 0.036 Uiso 1 1 calc R . . C29 C 0.3928(3) 0.5574(3) 1.1951(14) 0.032(3) Uani 1 1 d . . . H29 H 0.3878 0.5383 1.2780 0.039 Uiso 1 1 calc R . . C210 C 0.4396(3) 0.8637(3) 0.9349(13) 0.029(2) Uani 1 1 d . . . C211 C 0.4630(4) 0.8261(3) 0.9427(13) 0.031(3) Uani 1 1 d . . . H211 H 0.4819 0.8204 0.8595 0.037 Uiso 1 1 calc R . . C212 C 0.4739(3) 0.6381(3) 1.0762(14) 0.029(2) Uani 1 1 d . . . N1 N 0.5041(3) 0.6744(3) 0.6057(11) 0.045(3) Uani 1 1 d . . . H1NA H 0.5241 0.6828 0.5358 0.054 Uiso 1 1 calc R . . H1NB H 0.5136 0.6794 0.7063 0.054 Uiso 1 1 calc R . . C1 C 0.4972(6) 0.6296(5) 0.5864(17) 0.074(5) Uani 1 1 d . . . H1A H 0.4826 0.6246 0.4852 0.088 Uiso 1 1 calc R . . H1B H 0.4791 0.6197 0.6729 0.088 Uiso 1 1 calc R . . C2 C 0.5375(5) 0.6044(5) 0.588(2) 0.071(5) Uani 1 1 d . . . H2A H 0.5575 0.6171 0.5158 0.106 Uiso 1 1 calc R . . H2B H 0.5318 0.5761 0.5534 0.106 Uiso 1 1 calc R . . H2C H 0.5489 0.6040 0.6952 0.106 Uiso 1 1 calc R . . C3 C 0.4655(5) 0.6989(6) 0.5778(19) 0.078(6) Uani 1 1 d . . . H3A H 0.4444 0.6917 0.6582 0.094 Uiso 1 1 calc R . . H3B H 0.4541 0.6924 0.4720 0.094 Uiso 1 1 calc R . . C4 C 0.4759(6) 0.7460(6) 0.5884(19) 0.088(7) Uani 1 1 d . . . H4A H 0.4505 0.7617 0.6088 0.133 Uiso 1 1 calc R . . H4B H 0.4881 0.7552 0.4884 0.133 Uiso 1 1 calc R . . H4C H 0.4955 0.7507 0.6748 0.133 Uiso 1 1 calc R . . N2 N 0.5685(4) 0.5167(3) 0.2845(14) 0.054(3) Uani 1 1 d . . . C9 C 0.5409(6) 0.4933(6) 0.3635(19) 0.089(7) Uani 1 1 d . . . O1 O 0.5523(6) 0.4640(5) 0.4552(17) 0.140(7) Uani 1 1 d . . . C5 C 0.5530(6) 0.5486(4) 0.179(2) 0.074(5) Uani 1 1 d . . . H5A H 0.5678 0.5746 0.2023 0.089 Uiso 1 1 calc R . . H5B H 0.5234 0.5532 0.2029 0.089 Uiso 1 1 calc R . . C6 C 0.5572(7) 0.5396(6) 0.007(2) 0.101(7) Uani 1 1 d . . . H6A H 0.5864 0.5404 -0.0224 0.151 Uiso 1 1 calc R . . H6B H 0.5419 0.5602 -0.0538 0.151 Uiso 1 1 calc R . . H6C H 0.5460 0.5121 -0.0150 0.151 Uiso 1 1 calc R . . C7 C 0.6152(5) 0.5104(5) 0.307(3) 0.087(6) Uani 1 1 d . . . H7A H 0.6205 0.4815 0.3402 0.104 Uiso 1 1 calc R . . H7B H 0.6295 0.5151 0.2055 0.104 Uiso 1 1 calc R . . C8 C 0.6316(6) 0.5383(7) 0.426(3) 0.120(8) Uani 1 1 d . . . H8A H 0.6311 0.5666 0.3848 0.180 Uiso 1 1 calc R . . H8B H 0.6601 0.5305 0.4504 0.180 Uiso 1 1 calc R . . H8C H 0.6148 0.5366 0.5218 0.180 Uiso 1 1 calc R . . O1S O 0.3490(13) 0.6831(13) 0.330(5) 0.36(2) Uiso 1 1 d . . . O2S O 0.3615(14) 0.7126(15) 0.005(6) 0.40(2) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.0245(4) 0.0169(4) 0.0215(4) -0.0011(3) 0.0004(3) -0.0015(3) O11 0.025(4) 0.030(4) 0.035(5) 0.000(3) 0.011(3) 0.000(3) O12 0.031(4) 0.028(4) 0.029(4) -0.006(3) 0.002(3) 0.005(3) O13 0.031(4) 0.027(4) 0.031(4) -0.004(3) 0.000(3) -0.002(3) O14 0.035(4) 0.027(4) 0.026(4) -0.003(3) 0.002(3) -0.009(3) O21 0.025(4) 0.024(4) 0.037(4) 0.001(3) -0.001(3) 0.001(3) O22 0.050(5) 0.018(4) 0.026(4) 0.000(3) 0.001(4) 0.008(3) O23 0.024(4) 0.021(4) 0.036(4) 0.001(3) -0.008(3) -0.004(3) O24 0.029(4) 0.032(4) 0.028(4) 0.000(3) 0.005(3) -0.013(3) C11 0.028(5) 0.020(5) 0.023(6) -0.011(4) -0.001(4) -0.002(4) C12 0.025(5) 0.028(6) 0.029(6) -0.002(5) -0.001(5) 0.002(5) C13 0.039(6) 0.028(6) 0.032(6) 0.000(5) 0.003(5) 0.014(5) C14 0.025(5) 0.030(6) 0.027(5) 0.000(5) 0.003(5) 0.007(4) C15 0.057(8) 0.051(8) 0.027(7) 0.007(6) 0.008(6) 0.027(7) C16 0.048(7) 0.038(7) 0.032(6) 0.004(5) 0.010(6) 0.020(6) C17 0.021(5) 0.035(6) 0.031(6) -0.005(5) -0.001(5) 0.002(5) C18 0.011(4) 0.036(6) 0.029(6) -0.001(5) 0.000(4) 0.003(4) C19 0.031(6) 0.034(6) 0.026(6) -0.003(5) -0.001(5) 0.002(5) C110 0.030(6) 0.035(6) 0.031(6) -0.002(5) 0.003(5) 0.009(5) C111 0.027(6) 0.041(6) 0.027(6) 0.004(5) 0.005(5) 0.009(5) C112 0.017(5) 0.019(5) 0.042(7) -0.002(5) -0.005(5) -0.001(4) C21 0.038(6) 0.021(5) 0.027(6) -0.008(5) -0.003(5) 0.007(5) C22 0.040(7) 0.020(5) 0.036(6) -0.002(5) 0.000(5) 0.006(5) C23 0.029(6) 0.033(6) 0.043(7) 0.016(5) 0.017(5) 0.004(5) C24 0.037(7) 0.034(6) 0.037(7) 0.007(5) 0.010(5) 0.014(5) C25 0.038(6) 0.030(6) 0.033(6) 0.002(5) 0.000(5) 0.004(5) C26 0.026(6) 0.029(6) 0.035(7) -0.004(5) 0.007(5) -0.004(5) C27 0.036(6) 0.025(5) 0.035(7) -0.007(5) -0.004(5) -0.019(5) C28 0.019(5) 0.038(6) 0.032(6) -0.002(5) -0.005(5) -0.006(5) C29 0.036(6) 0.028(6) 0.033(6) 0.008(5) 0.003(5) -0.009(5) C210 0.025(5) 0.030(6) 0.032(6) -0.001(5) -0.001(5) 0.009(5) C211 0.041(7) 0.023(6) 0.029(6) 0.001(5) 0.008(5) 0.005(5) C212 0.017(5) 0.029(6) 0.041(7) -0.002(5) -0.004(5) -0.012(4) N1 0.051(6) 0.064(7) 0.020(5) 0.003(5) 0.003(5) -0.009(6) C1 0.101(13) 0.088(12) 0.032(8) -0.006(8) -0.004(8) -0.061(11) C2 0.072(11) 0.070(11) 0.071(11) 0.008(9) 0.005(9) -0.022(9) C3 0.055(10) 0.127(17) 0.052(10) 0.033(11) 0.010(8) 0.017(10) C4 0.098(14) 0.114(16) 0.053(10) -0.015(10) -0.027(10) 0.072(13) N2 0.058(7) 0.039(6) 0.066(8) 0.016(6) 0.005(6) -0.009(6) C9 0.118(15) 0.096(14) 0.052(10) 0.021(10) -0.017(10) -0.073(13) O1 0.199(17) 0.118(12) 0.103(10) 0.072(9) -0.072(11) -0.092(12) C5 0.114(14) 0.033(8) 0.075(11) 0.012(8) 0.009(10) 0.032(9) C6 0.14(2) 0.077(13) 0.083(14) 0.038(11) 0.004(13) 0.001(13) C7 0.038(8) 0.067(11) 0.155(18) -0.030(12) 0.021(11) -0.003(8) C8 0.077(14) 0.108(17) 0.18(2) -0.032(17) -0.030(15) 0.007(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 In1 O14 2.186(7) . ? In1 O22 2.234(7) . ? In1 O23 2.241(7) . ? In1 O11 2.242(7) . ? In1 O12 2.259(7) . ? In1 O24 2.286(7) . ? In1 O21 2.300(7) . ? In1 O13 2.397(7) . ? In1 C11 2.591(10) . ? In1 C212 2.603(10) . ? In1 C21 2.605(10) . ? In1 C112 2.646(10) . ? O11 C11 1.247(12) . ? O12 C11 1.260(12) . ? O13 C112 1.269(12) . ? O14 C112 1.254(13) . ? O21 C21 1.245(12) . ? O22 C21 1.250(12) . ? O23 C212 1.250(12) . ? O24 C212 1.256(12) . ? C11 C12 1.481(14) . ? C12 C13 1.344(15) . ? C12 C111 1.411(14) . ? C13 C14 1.416(14) . ? C13 H13 0.9300 . ? C14 C15 1.408(15) . ? C14 C19 1.425(14) . ? C15 C16 1.338(16) . ? C15 H15 0.9300 . ? C16 C17 1.436(15) . ? C16 H16 0.9300 . ? C17 C18 1.352(15) . ? C17 C112 1.485(14) 3_654 ? C18 C19 1.438(14) . ? C18 H18 0.9300 . ? C19 C110 1.377(15) . ? C110 C111 1.362(14) . ? C110 H110 0.9300 . ? C111 H111 0.9300 . ? C112 C17 1.485(14) 4_566 ? C21 C22 1.492(14) . ? C22 C211 1.353(15) . ? C22 C23 1.435(15) . ? C23 C24 1.337(15) . ? C23 H23 0.9300 . ? C24 C25 1.391(15) . ? C24 H24 0.9300 . ? C25 C210 1.403(15) . ? C25 C26 1.432(15) 8_667 ? C26 C27 1.337(15) . ? C26 C25 1.432(15) 7_567 ? C26 H26 0.9300 . ? C27 C28 1.418(15) . ? C27 C212 1.513(13) . ? C28 C29 1.348(14) . ? C28 H28 0.9300 . ? C29 C210 1.423(15) 7_567 ? C29 H29 0.9300 . ? C210 C211 1.409(15) . ? C210 C29 1.423(15) 8_667 ? C211 H211 0.9300 . ? N1 C1 1.448(18) . ? N1 C3 1.472(18) . ? N1 H1NA 0.9000 . ? N1 H1NB 0.9000 . ? C1 C2 1.51(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 C4 1.53(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? N2 C9 1.322(18) . ? N2 C5 1.425(17) . ? N2 C7 1.508(18) . ? C9 O1 1.25(2) . ? C5 C6 1.46(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C8 1.42(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? 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 O14 In1 O22 89.9(3) . . ? O14 In1 O23 141.5(3) . . ? O22 In1 O23 85.2(3) . . ? O14 In1 O11 86.0(3) . . ? O22 In1 O11 164.3(3) . . ? O23 In1 O11 88.6(2) . . ? O14 In1 O12 86.5(3) . . ? O22 In1 O12 137.1(3) . . ? O23 In1 O12 121.9(3) . . ? O11 In1 O12 57.8(3) . . ? O14 In1 O24 160.7(3) . . ? O22 In1 O24 88.1(3) . . ? O23 In1 O24 57.4(3) . . ? O11 In1 O24 100.6(3) . . ? O12 In1 O24 82.0(3) . . ? O14 In1 O21 80.7(3) . . ? O22 In1 O21 57.2(3) . . ? O23 In1 O21 126.1(3) . . ? O11 In1 O21 136.5(3) . . ? O12 In1 O21 80.1(3) . . ? O24 In1 O21 82.1(3) . . ? O14 In1 O13 56.6(3) . . ? O22 In1 O13 79.7(3) . . ? O23 In1 O13 85.0(3) . . ? O11 In1 O13 85.4(3) . . ? O12 In1 O13 130.4(3) . . ? O24 In1 O13 141.4(2) . . ? O21 In1 O13 119.2(2) . . ? O14 In1 C11 84.0(3) . . ? O22 In1 C11 165.1(3) . . ? O23 In1 C11 108.0(3) . . ? O11 In1 C11 28.7(3) . . ? O12 In1 C11 29.1(3) . . ? O24 In1 C11 93.1(3) . . ? O21 In1 C11 108.3(3) . . ? O13 In1 C11 107.7(3) . . ? O14 In1 C212 169.1(3) . . ? O22 In1 C212 84.7(3) . . ? O23 In1 C212 28.7(3) . . ? O11 In1 C212 96.7(3) . . ? O12 In1 C212 103.9(3) . . ? O24 In1 C212 28.8(3) . . ? O21 In1 C212 104.0(3) . . ? O13 In1 C212 113.0(3) . . ? C11 In1 C212 103.5(3) . . ? O14 In1 C21 84.2(3) . . ? O22 In1 C21 28.6(3) . . ? O23 In1 C21 107.1(3) . . ? O11 In1 C21 163.8(3) . . ? O12 In1 C21 108.6(3) . . ? O24 In1 C21 84.9(3) . . ? O21 In1 C21 28.5(3) . . ? O13 In1 C21 99.9(3) . . ? C11 In1 C21 136.7(3) . . ? C212 In1 C21 95.3(3) . . ? O14 In1 C112 28.1(3) . . ? O22 In1 C112 82.7(3) . . ? O23 In1 C112 113.6(3) . . ? O11 In1 C112 86.6(3) . . ? O12 In1 C112 110.2(3) . . ? O24 In1 C112 167.9(3) . . ? O21 In1 C112 99.4(3) . . ? O13 In1 C112 28.6(3) . . ? C11 In1 C112 97.8(3) . . ? C212 In1 C112 141.3(3) . . ? C21 In1 C112 90.8(3) . . ? C11 O11 In1 91.4(6) . . ? C11 O12 In1 90.2(6) . . ? C112 O13 In1 86.7(6) . . ? C112 O14 In1 96.8(6) . . ? C21 O21 In1 89.5(6) . . ? C21 O22 In1 92.4(6) . . ? C212 O23 In1 92.0(6) . . ? C212 O24 In1 89.7(6) . . ? O11 C11 O12 120.2(9) . . ? O11 C11 C12 120.3(9) . . ? O12 C11 C12 119.4(9) . . ? O11 C11 In1 59.9(5) . . ? O12 C11 In1 60.7(5) . . ? C12 C11 In1 172.7(7) . . ? C13 C12 C111 119.9(10) . . ? C13 C12 C11 119.4(10) . . ? C111 C12 C11 120.7(9) . . ? C12 C13 C14 122.2(10) . . ? C12 C13 H13 118.9 . . ? C14 C13 H13 118.9 . . ? C15 C14 C13 123.5(10) . . ? C15 C14 C19 119.6(10) . . ? C13 C14 C19 116.9(10) . . ? C16 C15 C14 122.7(11) . . ? C16 C15 H15 118.7 . . ? C14 C15 H15 118.7 . . ? C15 C16 C17 118.1(11) . . ? C15 C16 H16 121.0 . . ? C17 C16 H16 121.0 . . ? C18 C17 C16 121.9(10) . . ? C18 C17 C112 120.8(10) . 3_654 ? C16 C17 C112 117.2(10) . 3_654 ? C17 C18 C19 120.3(10) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C110 C19 C14 119.8(10) . . ? C110 C19 C18 122.7(10) . . ? C14 C19 C18 117.4(10) . . ? C111 C110 C19 121.6(11) . . ? C111 C110 H110 119.2 . . ? C19 C110 H110 119.2 . . ? C110 C111 C12 119.5(10) . . ? C110 C111 H111 120.2 . . ? C12 C111 H111 120.2 . . ? O14 C112 O13 119.6(9) . . ? O14 C112 C17 117.9(9) . 4_566 ? O13 C112 C17 122.3(10) . 4_566 ? O14 C112 In1 55.1(5) . . ? O13 C112 In1 64.7(5) . . ? C17 C112 In1 168.6(7) 4_566 . ? O21 C21 O22 120.9(9) . . ? O21 C21 C22 119.2(10) . . ? O22 C21 C22 119.9(10) . . ? O21 C21 In1 62.0(5) . . ? O22 C21 In1 59.0(5) . . ? C22 C21 In1 176.3(8) . . ? C211 C22 C23 117.2(10) . . ? C211 C22 C21 122.5(10) . . ? C23 C22 C21 120.2(10) . . ? C24 C23 C22 120.3(10) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C25 121.9(11) . . ? C23 C24 H24 119.0 . . ? C25 C24 H24 119.0 . . ? C24 C25 C210 119.8(10) . . ? C24 C25 C26 122.8(11) . 8_667 ? C210 C25 C26 117.4(10) . 8_667 ? C27 C26 C25 121.1(10) . 7_567 ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 7_567 . ? C26 C27 C28 121.6(10) . . ? C26 C27 C212 118.6(10) . . ? C28 C27 C212 119.7(10) . . ? C29 C28 C27 118.8(10) . . ? C29 C28 H28 120.6 . . ? C27 C28 H28 120.6 . . ? C28 C29 C210 121.3(10) . 7_567 ? C28 C29 H29 119.4 . . ? C210 C29 H29 119.4 7_567 . ? C25 C210 C211 116.8(10) . . ? C25 C210 C29 119.7(9) . 8_667 ? C211 C210 C29 123.4(10) . 8_667 ? C22 C211 C210 123.8(10) . . ? C22 C211 H211 118.1 . . ? C210 C211 H211 118.1 . . ? O23 C212 O24 120.6(9) . . ? O23 C212 C27 120.6(10) . . ? O24 C212 C27 118.8(9) . . ? O23 C212 In1 59.4(5) . . ? O24 C212 In1 61.4(5) . . ? C27 C212 In1 174.5(8) . . ? C1 N1 C3 112.1(13) . . ? C1 N1 H1NA 109.2 . . ? C3 N1 H1NA 109.2 . . ? C1 N1 H1NB 109.2 . . ? C3 N1 H1NB 109.2 . . ? H1NA N1 H1NB 107.9 . . ? N1 C1 C2 112.9(12) . . ? N1 C1 H1A 109.0 . . ? C2 C1 H1A 109.0 . . ? N1 C1 H1B 109.0 . . ? C2 C1 H1B 109.0 . . ? H1A C1 H1B 107.8 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 C4 109.1(13) . . ? N1 C3 H3A 109.9 . . ? C4 C3 H3A 109.9 . . ? N1 C3 H3B 109.9 . . ? C4 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C9 N2 C5 118.3(15) . . ? C9 N2 C7 120.9(15) . . ? C5 N2 C7 120.8(14) . . ? O1 C9 N2 122(2) . . ? N2 C5 C6 115.2(13) . . ? N2 C5 H5A 108.5 . . ? C6 C5 H5A 108.5 . . ? N2 C5 H5B 108.5 . . ? C6 C5 H5B 108.5 . . ? H5A C5 H5B 107.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 N2 111.4(14) . . ? C8 C7 H7A 109.4 . . ? N2 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? N2 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.521 _refine_diff_density_min -2.405 _refine_diff_density_rms 0.177 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.250 0.750 0.511 515 94 ' ' 2 0.098 0.877 0.515 10 2 ' ' 3 0.123 0.598 0.485 10 2 ' ' 4 0.250 0.250 0.049 263 69 ' ' 5 0.377 0.902 0.485 10 2 ' ' 6 0.402 0.623 0.515 10 2 ' ' 7 0.750 0.250 0.486 515 97 ' ' 8 0.598 0.377 0.485 10 2 ' ' 9 0.623 0.098 0.515 10 2 ' ' 10 0.750 0.750 0.942 263 70 ' ' 11 0.877 0.402 0.515 10 2 ' ' 12 0.902 0.123 0.485 10 2 ' ' _platon_squeeze_details ; ;