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#$Date: 2019-11-24 06:30:10 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349934.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_4349934
loop_
_publ_author_name
'Konavarapu, Satyanarayana K.'
'Goswami, Anindita'
'Kumar, Anaparthi Ganesh'
'Banerjee, Susanta'
'Biradha, Kumar'
_publ_section_title
;
 MOFs containing a linear bis-pyridyl-tris-amide and angular carboxylates:
 exploration of proton conductivity, water vapor and dye sorptions
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              184
_journal_paper_doi               10.1039/C8QI01055B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C47 H71 Cd N7 O23'
_chemical_formula_weight         1214.50
_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   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.66(2)
_cell_angle_beta                 96.42(3)
_cell_angle_gamma                95.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.029(6)
_cell_length_b                   13.435(7)
_cell_length_c                   22.070(13)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.459
_cell_measurement_theta_min      0.963
_cell_volume                     2834(3)
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34397
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         0.963
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0813
_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)+(0.1000P)²+1.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8039
_reflns_number_total             11258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi01055b2.cif
_cod_data_source_block           MOF-1
_cod_database_code               4349934
_shelx_shelxl_version_number     2014/8
_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.
;
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
Cd1 Cd -0.09519(4) 1.07236(3) 0.94575(2) 0.03618(17) Uani 1 1 d . .
O11A O -0.0869(5) 0.8875(3) 0.9746(2) 0.0522(11) Uani 1 1 d . .
O12A O -0.1879(4) 0.9128(3) 0.8879(2) 0.0472(10) Uani 1 1 d . .
C11 C -0.3232(13) 0.5908(6) 0.8117(5) 0.117(5) Uani 1 1 d . .
C12 C -0.2838(9) 0.5122(5) 0.8374(4) 0.082(3) Uani 1 1 d . .
H12 H -0.2205 0.5276 0.8737 0.099 Uiso 1 1 calc R U
C13 C -0.3399(12) 0.4103(6) 0.8081(5) 0.104(4) Uani 1 1 d . .
C14 C -0.4362(16) 0.3867(8) 0.7547(7) 0.198(10) Uani 1 1 d . .
H14 H -0.4756 0.3184 0.7367 0.238 Uiso 1 1 calc R U
C15 C -0.475(2) 0.4650(9) 0.7275(8) 0.266(14) Uani 1 1 d . .
H15 H -0.5349 0.4496 0.6901 0.319 Uiso 1 1 calc R U
C16 C -0.4193(18) 0.5670(8) 0.7588(7) 0.198(10) Uani 1 1 d . .
H16 H -0.4483 0.6207 0.7433 0.238 Uiso 1 1 calc R U
C16A C -0.2684(10) 0.7011(6) 0.8419(5) 0.091(3) Uani 1 1 d . .
H16A H -0.2912 0.7478 0.8190 0.110 Uiso 1 1 calc R U
C17A C -0.1927(7) 0.7411(5) 0.8964(3) 0.0515(16) Uani 1 1 d . .
H17A H -0.1638 0.6976 0.9204 0.062 Uiso 1 1 calc R U
C18A C -0.1520(6) 0.8538(4) 0.9205(3) 0.0392(13) Uani 1 1 d . .
O21A O -0.0977(4) 0.2499(3) 0.9531(2) 0.0451(10) Uani 1 1 d . .
O22A O -0.2432(4) 0.1476(3) 0.8758(2) 0.0483(10) Uani 1 1 d . .
C26A C -0.2978(9) 0.3224(6) 0.8323(4) 0.079(3) Uani 1 1 d . .
H26A H -0.3332 0.2562 0.8075 0.095 Uiso 1 1 calc R U
C27A C -0.2183(7) 0.3272(5) 0.8834(4) 0.0593(19) Uani 1 1 d . .
H27A H -0.1790 0.3924 0.9082 0.071 Uiso 1 1 calc R U
C28A C -0.1855(6) 0.2361(5) 0.9051(3) 0.0439(14) Uani 1 1 d . .
O18B O 1.3908(5) 1.1751(4) 0.2830(2) 0.0622(13) Uani 1 1 d . .
N11B N 1.7729(5) 1.0945(4) 0.0261(2) 0.0427(12) Uani 1 1 d . .
C11B C 1.7948(8) 1.1798(5) 0.0741(4) 0.065(2) Uani 1 1 d . .
H11B H 1.8626 1.2317 0.0733 0.078 Uiso 1 1 calc R U
C12B C 1.7248(7) 1.1966(5) 0.1245(4) 0.062(2) Uani 1 1 d . .
H12B H 1.7430 1.2593 0.1557 0.074 Uiso 1 1 calc R U
C13B C 1.6265(6) 1.1199(5) 0.1291(3) 0.0423(14) Uani 1 1 d . .
C14B C 1.6073(5) 1.0296(4) 0.0803(3) 0.0379(13) Uani 1 1 d . .
H14B H 1.5435 0.9748 0.0810 0.045 Uiso 1 1 calc R U
C15B C 1.6810(5) 1.0201(4) 0.0314(3) 0.0359(12) Uani 1 1 d . .
H15B H 1.6660 0.9578 -0.0002 0.043 Uiso 1 1 calc R U
C16B C 1.5485(6) 1.1359(5) 0.1816(3) 0.0476(15) Uani 1 1 d . .
H16B H 1.5704 1.1983 0.2129 0.057 Uiso 1 1 calc R U
C17B C 1.4478(6) 1.0685(5) 0.1885(3) 0.0406(13) Uani 1 1 d . .
H17B H 1.4262 1.0049 0.1583 0.049 Uiso 1 1 calc R U
C18B C 1.3702(6) 1.0905(5) 0.2416(3) 0.0451(14) Uani 1 1 d . .
N21B N 1.2776(5) 1.0119(4) 0.2413(2) 0.0443(12) Uani 1 1 d . .
H21B H 1.2733 0.9577 0.2101 0.053 Uiso 1 1 calc R U
N22B N 0.8925(8) 0.9937(7) 0.4154(4) 0.106(3) Uani 1 1 d D .
H22B H 0.8630 1.0500 0.4337 0.127 Uiso 1 1 calc R U
C21B C 1.1855(6) 1.0043(6) 0.2843(3) 0.0536(17) Uani 1 1 d . .
C22B C 1.1598(7) 1.0881(7) 0.3304(3) 0.068(2) Uani 1 1 d . .
H22A H 1.2057 1.1539 0.3352 0.082 Uiso 1 1 calc R U
C23B C 1.0649(8) 1.0733(10) 0.3694(4) 0.088(3) Uani 1 1 d . .
H23B H 1.0495 1.1311 0.4000 0.106 Uiso 1 1 calc R U
C24B C 0.9956(8) 0.9844(10) 0.3664(4) 0.085(3) Uani 1 1 d D .
C25B C 1.0204(7) 0.8980(9) 0.3196(5) 0.085(3) Uani 1 1 d . .
H25B H 0.9734 0.8329 0.3154 0.101 Uiso 1 1 calc R U
C26B C 1.1160(7) 0.9100(7) 0.2791(4) 0.0618(19) Uani 1 1 d . .
H26B H 1.1318 0.8526 0.2484 0.074 Uiso 1 1 calc R U
O31B O 0.8814(7) 0.8231(5) 0.4059(3) 0.097(2) Uani 1 1 d . .
N31B N 0.4920(5) 0.9755(5) 0.6144(3) 0.0551(14) Uani 1 1 d . .
H31B H 0.4370 0.9197 0.6091 0.066 Uiso 1 1 calc R U
C31B C 0.8597(13) 0.9055(11) 0.4234(7) 0.146(6) Uani 1 1 d D .
C32B C 0.7577(8) 0.9486(12) 0.4791(4) 0.108(4) Uani 1 1 d . .
C33B C 0.6694(9) 0.8658(10) 0.4823(4) 0.104(4) Uani 1 1 d . .
H33B H 0.6680 0.8012 0.4539 0.125 Uiso 1 1 calc R U
C34B C 0.5839(8) 0.8775(8) 0.5265(4) 0.080(3) Uani 1 1 d . .
H34B H 0.5237 0.8208 0.5276 0.096 Uiso 1 1 calc R U
C35B C 0.5846(7) 0.9720(7) 0.5701(3) 0.064(2) Uani 1 1 d . .
C36B C 0.6711(7) 1.0548(8) 0.5685(3) 0.074(2) Uani 1 1 d . .
H36B H 0.6732 1.1183 0.5980 0.089 Uiso 1 1 calc R U
C37B C 0.7575(7) 1.0447(10) 0.5222(4) 0.092(3) Uani 1 1 d . .
H37B H 0.8150 1.1022 0.5203 0.111 Uiso 1 1 calc R U
N41B N 0.0673(4) 1.0709(4) 0.8787(2) 0.0374(11) Uani 1 1 d . .
O48B O 0.5480(5) 1.1392(4) 0.6779(3) 0.0722(15) Uani 1 1 d . .
C41B C 0.1556(6) 1.1568(5) 0.8885(3) 0.0480(15) Uani 1 1 d . .
H41B H 0.1539 1.2121 0.9236 0.058 Uiso 1 1 calc R U
C42B C 0.2495(6) 1.1658(5) 0.8481(3) 0.0509(16) Uani 1 1 d . .
H42B H 0.3104 1.2262 0.8567 0.061 Uiso 1 1 calc R U
C43B C 0.2532(5) 1.0860(5) 0.7952(3) 0.0372(13) Uani 1 1 d . .
C44B C 0.1630(5) 0.9972(5) 0.7860(3) 0.0403(13) Uani 1 1 d . .
H44B H 0.1629 0.9406 0.7515 0.048 Uiso 1 1 calc R U
C45B C 0.0729(5) 0.9931(5) 0.8285(3) 0.0365(12) Uani 1 1 d . .
H45B H 0.0129 0.9327 0.8215 0.044 Uiso 1 1 calc R U
C46B C 0.3517(6) 1.0988(5) 0.7520(3) 0.0472(15) Uani 1 1 d . .
H46B H 0.4054 1.1628 0.7620 0.057 Uiso 1 1 calc R U
C47B C 0.3724(6) 1.0301(5) 0.7011(3) 0.0440(14) Uani 1 1 d . .
H47B H 0.3200 0.9654 0.6883 0.053 Uiso 1 1 calc R U
C48B C 0.4794(6) 1.0557(6) 0.6639(3) 0.0496(16) Uani 1 1 d . .
O101 O 0.6785(10) 0.6169(8) 1.0309(5) 0.152(3) Uiso 1 1 d . .
N101 N 0.4999(13) 0.6346(11) 0.9688(6) 0.156(4) Uiso 1 1 d . .
C101 C 0.5033(17) 0.7374(14) 1.0042(8) 0.161(6) Uiso 1 1 d . .
C102 C 0.593(2) 0.5718(16) 0.9797(10) 0.186(7) Uiso 1 1 d . .
C103 C 0.383(2) 0.5677(19) 0.9061(12) 0.247(10) Uiso 1 1 d . .
O1W O 0.8253(16) 0.2605(13) 0.3161(7) 0.246(6) Uiso 1 1 d . .
O2W O 0.7539(8) 0.1839(7) 0.4157(4) 0.128(3) Uiso 1 1 d . .
O3W O 0.9126(11) 0.5810(9) 0.0017(6) 0.178(4) Uiso 1 1 d . .
O4W O 0.0117(13) 0.5716(11) 0.9463(7) 0.211(5) Uiso 1 1 d . .
O5W O 0.009(2) 0.2902(18) 0.2725(11) 0.367(11) Uiso 1 1 d . .
O6W O 0.568(3) 0.639(2) 0.6023(13) 0.425(14) Uiso 1 1 d . .
O7W O 0.000(3) 0.256(2) 0.4960(14) 0.454(15) Uiso 1 1 d . .
O8W O 0.386(4) 0.706(3) 0.6385(17) 0.56(2) Uiso 1 1 d . .
O9W O 0.779(3) 0.363(2) 0.6329(14) 0.436(14) Uiso 1 1 d . .
O10W O 0.796(5) 0.560(4) 0.665(2) 0.66(3) Uiso 1 1 d . .
O11W O 0.126(3) 0.414(2) 0.7720(14) 0.414(14) Uiso 1 1 d . .
O12W O 0.915(3) 0.458(2) 0.1735(13) 0.403(13) Uiso 1 1 d . .
O13W O 0.766(4) 0.412(3) 0.280(2) 0.61(2) Uiso 1 1 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'
Cd Cd -0.8075 1.2024 '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
O12A Cd1 O11A 126.57(16) . 2_577
O12A Cd1 N11B 99.69(17) . 1_356
O11A Cd1 N11B 85.64(18) 2_577 1_356
O12A Cd1 N41B 89.67(16) . .
O11A Cd1 N41B 84.95(17) 2_577 .
N11B Cd1 N41B 169.50(17) 1_356 .
O12A Cd1 O21A 142.85(16) . 1_565
O11A Cd1 O21A 90.19(16) 2_577 1_565
N11B Cd1 O21A 86.95(15) 1_356 1_565
N41B Cd1 O21A 88.43(15) . 1_565
O12A Cd1 O22A 89.20(15) . 1_565
O11A Cd1 O22A 143.58(15) 2_577 1_565
N11B Cd1 O22A 95.70(17) 1_356 1_565
N41B Cd1 O22A 89.13(16) . 1_565
O21A Cd1 O22A 53.68(15) 1_565 1_565
C18A O11A Cd1 159.0(4) . 2_577
C18A O12A Cd1 104.7(4) . .
C12 C11 C16 119.7(8) . .
C12 C11 C16A 121.3(8) . .
C16 C11 C16A 119.0(8) . .
C11 C12 C13 119.2(8) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 120.8(8) . .
C14 C13 C26A 117.6(8) . .
C12 C13 C26A 121.5(8) . .
C13 C14 C15 120.5(9) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 117.3(10) . .
C16 C15 H15 121.3 . .
C14 C15 H15 121.3 . .
C15 C16 C11 122.2(9) . .
C15 C16 H16 118.9 . .
C11 C16 H16 118.9 . .
C17A C16A C11 128.5(7) . .
C17A C16A H16A 115.7 . .
C11 C16A H16A 115.7 . .
C16A C17A C18A 121.3(6) . .
C16A C17A H17A 119.4 . .
C18A C17A H17A 119.4 . .
O11A C18A O12A 122.1(6) . .
O11A C18A C17A 118.0(5) . .
O12A C18A C17A 119.9(6) . .
C28A O21A Cd1 95.3(3) . 1_545
C28A O22A Cd1 89.4(4) . 1_545
C27A C26A C13 127.9(8) . .
C27A C26A H26A 116.1 . .
C13 C26A H26A 116.1 . .
C26A C27A C28A 124.5(7) . .
C26A C27A H27A 117.8 . .
C28A C27A H27A 117.8 . .
O22A C28A O21A 121.4(5) . .
O22A C28A C27A 120.0(6) . .
O21A C28A C27A 118.6(6) . .
C15B N11B C11B 115.3(5) . .
C15B N11B Cd1 123.0(4) . 1_754
C11B N11B Cd1 121.3(4) . 1_754
N11B C11B C12B 124.7(6) . .
N11B C11B H11B 117.7 . .
C12B C11B H11B 117.7 . .
C11B C12B C13B 119.7(6) . .
C11B C12B H12B 120.1 . .
C13B C12B H12B 120.1 . .
C12B C13B C14B 115.6(5) . .
C12B C13B C16B 121.1(6) . .
C14B C13B C16B 123.3(5) . .
C15B C14B C13B 120.7(5) . .
C15B C14B H14B 119.7 . .
C13B C14B H14B 119.7 . .
N11B C15B C14B 123.9(5) . .
N11B C15B H15B 118.0 . .
C14B C15B H15B 118.0 . .
C17B C16B C13B 125.4(6) . .
C17B C16B H16B 117.3 . .
C13B C16B H16B 117.3 . .
C16B C17B C18B 122.8(6) . .
C16B C17B H17B 118.6 . .
C18B C17B H17B 118.6 . .
O18B C18B N21B 124.1(6) . .
O18B C18B C17B 122.3(6) . .
N21B C18B C17B 113.6(6) . .
C18B N21B C21B 129.8(6) . .
C18B N21B H21B 115.1 . .
C21B N21B H21B 115.1 . .
C31B N22B C24B 109.1(12) . .
C31B N22B H22B 125.5 . .
C24B N22B H22B 125.5 . .
C26B C21B C22B 118.2(6) . .
C26B C21B N21B 118.2(7) . .
C22B C21B N21B 123.6(7) . .
C21B C22B C23B 119.3(9) . .
C21B C22B H22A 120.3 . .
C23B C22B H22A 120.3 . .
C24B C23B C22B 124.9(10) . .
C24B C23B H23B 117.5 . .
C22B C23B H23B 117.5 . .
C23B C24B C25B 116.5(7) . .
C23B C24B N22B 112.7(10) . .
C25B C24B N22B 130.7(9) . .
C24B C25B C26B 120.2(8) . .
C24B C25B H25B 119.9 . .
C26B C25B H25B 119.9 . .
C21B C26B C25B 120.8(8) . .
C21B C26B H26B 119.6 . .
C25B C26B H26B 119.6 . .
C48B N31B C35B 128.1(6) . .
C48B N31B H31B 116.0 . .
C35B N31B H31B 116.0 . .
O31B C31B N22B 139.2(18) . .
O31B C31B C32B 126.1(13) . .
N22B C31B C32B 94.6(12) . .
C33B C32B C37B 118.5(8) . .
C33B C32B C31B 108.6(10) . .
C37B C32B C31B 132.6(10) . .
C34B C33B C32B 120.5(10) . .
C34B C33B H33B 119.7 . .
C32B C33B H33B 119.7 . .
C33B C34B C35B 121.3(10) . .
C33B C34B H34B 119.3 . .
C35B C34B H34B 119.3 . .
C36B C35B C34B 119.6(7) . .
C36B C35B N31B 123.7(8) . .
C34B C35B N31B 116.7(8) . .
C35B C36B C37B 119.8(9) . .
C35B C36B H36B 120.1 . .
C37B C36B H36B 120.1 . .
C32B C37B C36B 120.3(9) . .
C32B C37B H37B 119.9 . .
C36B C37B H37B 119.9 . .
C45B N41B C41B 117.5(5) . .
C45B N41B Cd1 124.3(4) . .
C41B N41B Cd1 118.0(4) . .
N41B C41B C42B 122.0(6) . .
N41B C41B H41B 119.0 . .
C42B C41B H41B 119.0 . .
C41B C42B C43B 120.4(6) . .
C41B C42B H42B 119.8 . .
C43B C42B H42B 119.8 . .
C44B C43B C42B 117.1(5) . .
C44B C43B C46B 123.6(5) . .
C42B C43B C46B 119.3(5) . .
C43B C44B C45B 119.4(6) . .
C43B C44B H44B 120.3 . .
C45B C44B H44B 120.3 . .
N41B C45B C44B 123.5(5) . .
N41B C45B H45B 118.2 . .
C44B C45B H45B 118.2 . .
C47B C46B C43B 127.4(6) . .
C47B C46B H46B 116.3 . .
C43B C46B H46B 116.3 . .
C46B C47B C48B 120.1(6) . .
C46B C47B H47B 119.9 . .
C48B C47B H47B 119.9 . .
O48B C48B N31B 124.6(6) . .
O48B C48B C47B 122.4(6) . .
N31B C48B C47B 113.0(6) . .
C102 N101 C101 124.1(16) . .
C102 N101 C103 108.9(16) . .
C101 N101 C103 126.9(16) . .
O101 C102 N101 111.0(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12A 2.246(4) .
Cd1 O11A 2.308(5) 2_577
Cd1 N11B 2.306(5) 1_356
Cd1 N41B 2.319(5) .
Cd1 O21A 2.353(4) 1_565
Cd1 O22A 2.486(4) 1_565
O11A C18A 1.245(7) .
O11A Cd1 2.308(5) 2_577
O12A C18A 1.249(7) .
C11 C12 1.388(10) .
C11 C16 1.377(13) .
C11 C16A 1.482(11) .
C12 C13 1.388(11) .
C12 H12 0.9300 .
C13 C14 1.386(13) .
C13 C26A 1.491(11) .
C14 C15 1.401(15) .
C14 H14 0.9300 .
C15 C16 1.396(15) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16A C17A 1.303(10) .
C16A H16A 0.9300 .
C17A C18A 1.472(9) .
C17A H17A 0.9300 .
O21A C28A 1.261(8) .
O21A Cd1 2.353(4) 1_545
O22A C28A 1.249(7) .
O22A Cd1 2.486(4) 1_545
C26A C27A 1.290(10) .
C26A H26A 0.9300 .
C27A C28A 1.476(9) .
C27A H27A 0.9300 .
O18B C18B 1.246(8) .
N11B C15B 1.329(7) .
N11B C11B 1.330(8) .
N11B Cd1 2.306(5) 1_754
C11B C12B 1.364(9) .
C11B H11B 0.9300 .
C12B C13B 1.385(8) .
C12B H12B 0.9300 .
C13B C14B 1.383(8) .
C13B C16B 1.452(8) .
C14B C15B 1.362(8) .
C14B H14B 0.9300 .
C15B H15B 0.9300 .
C16B C17B 1.337(8) .
C16B H16B 0.9300 .
C17B C18B 1.464(8) .
C17B H17B 0.9300 .
C18B N21B 1.334(8) .
N21B C21B 1.412(7) .
N21B H21B 0.8600 .
N22B C31B 1.260(12) .
N22B C24B 1.568(11) .
N22B H22B 0.8600 .
C21B C26B 1.355(10) .
C21B C22B 1.379(11) .
C22B C23B 1.385(10) .
C22B H22A 0.9300 .
C23B C24B 1.304(14) .
C23B H23B 0.9300 .
C24B C25B 1.408(14) .
C25B C26B 1.407(10) .
C25B H25B 0.9300 .
C26B H26B 0.9300 .
O31B C31B 1.127(15) .
N31B C48B 1.354(9) .
N31B C35B 1.417(8) .
N31B H31B 0.8600 .
C31B C32B 1.711(19) .
C32B C33B 1.373(16) .
C32B C37B 1.397(15) .
C33B C34B 1.361(11) .
C33B H33B 0.9300 .
C34B C35B 1.384(13) .
C34B H34B 0.9300 .
C35B C36B 1.351(12) .
C36B C37B 1.401(10) .
C36B H36B 0.9300 .
C37B H37B 0.9300 .
N41B C45B 1.328(7) .
N41B C41B 1.339(8) .
O48B C48B 1.204(8) .
C41B C42B 1.384(9) .
C41B H41B 0.9300 .
C42B C43B 1.379(8) .
C42B H42B 0.9300 .
C43B C44B 1.381(8) .
C43B C46B 1.474(7) .
C44B C45B 1.379(8) .
C44B H44B 0.9300 .
C45B H45B 0.9300 .
C46B C47B 1.312(9) .
C46B H46B 0.9300 .
C47B C48B 1.488(8) .
C47B H47B 0.9300 .
O101 C102 1.307(19) .
N101 C102 1.36(2) .
N101 C101 1.400(18) .
N101 C103 1.70(3) .
O3W O4W 1.649(16) 1_654
O4W O3W 1.649(16) 1_456
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 -0.048 0.500 0.359 1280 426 ' '
