#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:30:10 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349936.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_4349936
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            'C44 H73 Co N6 O21'
_chemical_formula_weight         1081.01
_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-2014/7
_audit_update_record
;
2018-07-18 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.44(3)
_cell_angle_beta                 95.59(2)
_cell_angle_gamma                96.68(3)
_cell_formula_units_Z            2
_cell_length_a                   9.774(7)
_cell_length_b                   13.183(10)
_cell_length_c                   22.520(12)
_cell_measurement_reflns_used    7093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      0.937
_cell_volume                     2780(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemispehere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35206
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         0.937
_exptl_absorpt_coefficient_mu    0.386
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7093
_reflns_number_total             11001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi01055b2.cif
_cod_data_source_block           MOF-2
_cod_database_code               4349936
_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_min   0.891
_shelx_estimated_absorpt_t_max   0.926
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
Co1 Co -0.41518(4) 0.91472(3) 1.05429(2) 0.03374(15) Uani 1 1 d . . . . .
O21A O -0.5806(2) 0.87931(18) 0.98927(9) 0.0457(5) Uani 1 1 d . . . . .
O22A O -0.6581(2) 0.93158(16) 0.90647(8) 0.0399(5) Uani 1 1 d . . . . .
O11A O -0.7396(2) 0.1403(2) 0.87366(11) 0.0546(6) Uani 1 1 d . . . . .
O12A O -0.5930(2) 0.24529(17) 0.94672(10) 0.0483(6) Uani 1 1 d . . . . .
O21B O 0.6172(4) 1.1684(3) 0.59355(16) 0.0972(12) Uani 1 1 d . . . . .
C11 C -0.7689(13) 0.4174(9) 0.7923(5) 0.068(3) Uani 0.5 1 d . . P A 1
C12 C -0.7452(11) 0.5167(9) 0.8277(3) 0.052(3) Uani 0.5 1 d . . P A 1
C13 C -0.7385(15) 0.6083(11) 0.8021(5) 0.074(4) Uani 0.5 1 d . . P A 1
C14 C -0.785(2) 0.5883(10) 0.7406(5) 0.133(7) Uani 0.5 1 d . . P A 1
C15 C -0.836(3) 0.4847(9) 0.7066(6) 0.210(12) Uani 0.5 1 d . . P A 1
C16 C -0.811(2) 0.3972(9) 0.7303(5) 0.135(6) Uani 0.5 1 d . . P A 1
C11A C -0.8426(14) 0.4146(10) 0.8118(7) 0.091(4) Uani 0.5 1 d . . P A 2
C12A C -0.768(2) 0.5253(11) 0.8535(7) 0.141(7) Uani 0.5 1 d . . P A 2
C13A C -0.8179(17) 0.6070(11) 0.8196(7) 0.104(5) Uani 0.5 1 d . . P A 2
C14A C -0.9059(18) 0.5868(10) 0.7664(7) 0.147(7) Uani 0.5 1 d . . P A 2
C15A C -0.986(2) 0.4820(12) 0.7378(9) 0.192(10) Uani 0.5 1 d . . P A 2
C16A C -0.9325(15) 0.3954(8) 0.7573(6) 0.110(5) Uani 0.5 1 d . . P A 2
C17A C -0.7792(6) 0.3237(3) 0.8259(2) 0.107(2) Uani 1 1 d . . . . .
H17A H -0.8430 0.2636 0.8082 0.128 Uiso 1 1 calc R U . A 1
C18A C -0.7023(5) 0.3275(3) 0.87704(19) 0.0774(13) Uani 1 1 d . . . . .
H18A H -0.6589 0.3929 0.9007 0.093 Uiso 1 1 calc R U . . .
C19A C -0.6798(4) 0.2309(3) 0.90001(16) 0.0489(8) Uani 1 1 d . . . . .
C27A C -0.7320(6) 0.7160(3) 0.8435(2) 0.107(2) Uani 1 1 d . . . . .
H27A H -0.7713 0.7653 0.8264 0.128 Uiso 1 1 calc R U . A 1
C28A C -0.6761(4) 0.7484(3) 0.90198(16) 0.0565(9) Uani 1 1 d . . . . .
H28A H -0.6618 0.6978 0.9237 0.068 Uiso 1 1 calc R U . . .
C29A C -0.6354(3) 0.8603(2) 0.93436(12) 0.0368(7) Uani 1 1 d . . . . .
O18B O 0.9483(3) 0.8564(2) 0.32261(12) 0.0737(8) Uani 1 1 d . . . . .
N11B N 1.4379(2) 0.9211(2) 0.12002(10) 0.0375(6) Uani 1 1 d . . . . .
C11B C 1.3429(4) 0.8363(3) 0.11315(15) 0.0522(9) Uani 1 1 d . . . . .
H11B H 1.3417 0.7797 0.0795 0.063 Uiso 1 1 calc R U . . .
C12B C 1.2474(4) 0.8285(3) 0.15293(15) 0.0536(9) Uani 1 1 d . . . . .
H12B H 1.1844 0.7672 0.1464 0.064 Uiso 1 1 calc R U . . .
C13B C 1.2447(3) 0.9131(3) 0.20374(13) 0.0417(7) Uani 1 1 d . . . . .
C14B C 1.3408(3) 1.0009(3) 0.21027(13) 0.0416(7) Uani 1 1 d . . . . .
H14B H 1.3430 1.0592 0.2431 0.050 Uiso 1 1 calc R U . . .
C15B C 1.4338(3) 1.0026(2) 0.16824(12) 0.0354(7) Uani 1 1 d . . . . .
H15B H 1.4972 1.0634 0.1734 0.042 Uiso 1 1 calc R U . . .
C16B C 1.1444(3) 0.9014(3) 0.24693(15) 0.0496(8) Uani 1 1 d . . . . .
H16B H 1.0846 0.8379 0.2371 0.060 Uiso 1 1 calc R U . . .
C17B C 1.1282(3) 0.9695(3) 0.29802(13) 0.0436(8) Uani 1 1 d . . . . .
H17B H 1.1846 1.0345 0.3104 0.052 Uiso 1 1 calc R U . . .
C18B C 1.0189(3) 0.9419(3) 0.33590(14) 0.0461(8) Uani 1 1 d . . . . .
N21B N 1.0074(3) 1.0216(2) 0.38439(11) 0.0504(7) Uani 1 1 d . . . . .
H21B H 1.0648 1.0784 0.3891 0.061 Uiso 1 1 calc R U . . .
C21B C 0.9136(3) 1.0237(4) 0.42813(15) 0.0588(10) Uani 1 1 d . . . . .
C22B C 0.9161(4) 1.1195(4) 0.47100(17) 0.0788(13) Uani 1 1 d . . . . .
H22B H 0.9781 1.1776 0.4693 0.095 Uiso 1 1 calc R U . . .
C23B C 0.8292(5) 1.1296(5) 0.5156(2) 0.1009(18) Uani 1 1 d . . . . .
H23B H 0.8313 1.1943 0.5434 0.121 Uiso 1 1 calc R U . . .
C24B C 0.7394(4) 1.0443(6) 0.51895(18) 0.097(2) Uani 1 1 d . . . . .
C25B C 0.7348(4) 0.9484(5) 0.47641(19) 0.0898(17) Uani 1 1 d . . . . .
H25B H 0.6718 0.8908 0.4780 0.108 Uiso 1 1 calc R U . . .
C26B C 0.8246(4) 0.9381(4) 0.43125(16) 0.0700(12) Uani 1 1 d . . . . .
H26B H 0.8236 0.8734 0.4036 0.084 Uiso 1 1 calc R U . . .
C27B C 0.6472(5) 1.0676(10) 0.5671(2) 0.208(6) Uani 1 1 d D . . . .
N31B N 0.5976(4) 1.0063(5) 0.58742(18) 0.127(2) Uani 1 1 d D . . . .
H31B H 0.6218 0.9454 0.5738 0.152 Uiso 1 1 calc R U . . .
N32B N 0.2160(2) 0.9803(2) 0.76102(11) 0.0470(7) Uani 1 1 d . . . . .
H32B H 0.2263 1.0340 0.7921 0.056 Uiso 1 1 calc R U . . .
C31B C 0.4976(4) 1.0069(5) 0.63332(18) 0.0892(18) Uani 1 1 d . . . . .
C32B C 0.4269(4) 0.9129(5) 0.63139(18) 0.0941(18) Uani 1 1 d . . . . .
H32A H 0.4422 0.8544 0.6020 0.113 Uiso 1 1 calc R U . . .
C33B C 0.3300(4) 0.8991(4) 0.67229(16) 0.0738(12) Uani 1 1 d . . . . .
H33B H 0.2817 0.8328 0.6696 0.089 Uiso 1 1 calc R U . . .
C34B C 0.3079(3) 0.9859(3) 0.71647(14) 0.0548(10) Uani 1 1 d . . . . .
C35B C 0.3792(4) 1.0824(4) 0.71951(17) 0.0682(12) Uani 1 1 d . . . . .
H35B H 0.3645 1.1409 0.7491 0.082 Uiso 1 1 calc R U . . .
C36B C 0.4748(4) 1.0937(4) 0.6783(2) 0.0827(15) Uani 1 1 d . . . . .
H36B H 0.5236 1.1598 0.6808 0.099 Uiso 1 1 calc R U . . .
O48B O 0.0840(3) 0.8192(2) 0.72025(11) 0.0632(7) Uani 1 1 d . . . . .
N41B N -0.2831(2) 0.8991(2) 0.98270(10) 0.0359(6) Uani 1 1 d . . . . .
C41B C -0.3059(3) 0.8099(3) 0.93713(14) 0.0467(8) Uani 1 1 d . . . . .
H41B H -0.3715 0.7551 0.9405 0.056 Uiso 1 1 calc R U . . .
C42B C -0.2370(3) 0.7955(3) 0.88572(14) 0.0480(8) Uani 1 1 d . . . . .
H42B H -0.2577 0.7328 0.8553 0.058 Uiso 1 1 calc R U . . .
C43B C -0.1373(3) 0.8746(3) 0.87945(13) 0.0398(7) Uani 1 1 d . . . . .
C44B C -0.1150(3) 0.9664(3) 0.92630(13) 0.0392(7) Uani 1 1 d . . . . .
H44B H -0.0503 1.0225 0.9240 0.047 Uiso 1 1 calc R U . . .
C45B C -0.1876(3) 0.9754(2) 0.97612(13) 0.0363(7) Uani 1 1 d . . . . .
H45B H -0.1693 1.0378 1.0068 0.044 Uiso 1 1 calc R U . . .
C46B C -0.0619(3) 0.8579(3) 0.82586(13) 0.0425(7) Uani 1 1 d . . . . .
H46B H -0.0882 0.7952 0.7958 0.051 Uiso 1 1 calc R U . . .
C47B C 0.0414(3) 0.9252(3) 0.81673(13) 0.0418(8) Uani 1 1 d . . . . .
H47B H 0.0689 0.9888 0.8459 0.050 Uiso 1 1 calc R U . . .
C48B C 0.1146(3) 0.9016(3) 0.76091(14) 0.0424(8) Uani 1 1 d . . . . .
O1W O 0.7458(4) 0.8079(3) 0.5824(2) 0.1313(14) Uani 1 1 d . . . . .
O2W O -0.4336(5) 0.4222(3) 1.0139(2) 0.159(2) Uani 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'
Co Co 0.3494 0.9721 '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
O21A Co1 O22A 118.68(9) . 2_477
O21A Co1 O12A 92.92(10) . 2_467
O22A Co1 O12A 148.17(9) 2_477 2_467
O21A Co1 N41B 88.87(10) . .
O22A Co1 N41B 95.28(9) 2_477 .
O12A Co1 N41B 88.53(9) 2_467 .
O21A Co1 N11B 86.41(10) . 1_356
O22A Co1 N11B 88.84(9) 2_477 1_356
O12A Co1 N11B 89.59(9) 2_467 1_356
N41B Co1 N11B 174.83(10) . 1_356
O21A Co1 O11A 149.16(10) . 2_467
O22A Co1 O11A 91.27(9) 2_477 2_467
O12A Co1 O11A 56.90(9) 2_467 2_467
N41B Co1 O11A 95.88(9) . 2_467
N11B Co1 O11A 87.12(9) 1_356 2_467
C29A O21A Co1 152.22(19) . .
C29A O22A Co1 121.02(19) . 2_477
C19A O11A Co1 84.5(2) . 2_467
C19A O12A Co1 97.8(2) . 2_467
C12 C11 C16 120.9(9) . .
C12 C11 C17A 117.9(8) . .
C16 C11 C17A 119.8(10) . .
C11 C12 C13 122.6(8) . .
C14 C13 C12 115.4(12) . .
C14 C13 C27A 120.9(11) . .
C12 C13 C27A 120.0(8) . .
C15 C14 C13 120.2(11) . .
C14 C15 C16 121.2(10) . .
C11 C16 C15 116.8(10) . .
C16A C11A C17A 117.4(11) . .
C16A C11A C12A 127.8(11) . .
C17A C11A C12A 112.9(10) . .
C13A C12A C11A 104.3(12) . .
C14A C13A C27A 118.9(10) . .
C14A C13A C12A 127.1(13) . .
C27A C13A C12A 112.6(11) . .
C13A C14A C15A 122.6(12) . .
C14A C15A C16A 115.2(13) . .
C11A C16A C15A 120.0(11) . .
C18A C17A C11A 124.4(7) . .
C18A C17A C11 122.8(6) . .
C18A C17A H17A 118.6 . .
C11 C17A H17A 118.6 . .
C17A C18A C19A 123.3(4) . .
C17A C18A H18A 118.3 . .
C19A C18A H18A 118.3 . .
O12A C19A O11A 120.4(3) . .
O12A C19A C18A 116.2(3) . .
O11A C19A C18A 123.4(3) . .
C28A C27A C13 126.9(6) . .
C28A C27A C13A 120.2(6) . .
C28A C27A H27A 116.6 . .
C13 C27A H27A 116.6 . .
C27A C28A C29A 123.6(3) . .
C27A C28A H28A 118.2 . .
C29A C28A H28A 118.2 . .
O21A C29A O22A 123.7(3) . .
O21A C29A C28A 116.6(3) . .
O22A C29A C28A 119.7(3) . .
C11B N11B C15B 116.5(3) . .
C11B N11B Co1 117.6(2) . 1_754
C15B N11B Co1 125.9(2) . 1_754
N11B C11B C12B 123.5(3) . .
N11B C11B H11B 118.3 . .
C12B C11B H11B 118.3 . .
C11B C12B C13B 119.9(3) . .
C11B C12B H12B 120.0 . .
C13B C12B H12B 120.0 . .
C14B C13B C12B 116.6(3) . .
C14B C13B C16B 124.4(3) . .
C12B C13B C16B 118.9(3) . .
C13B C14B C15B 120.0(3) . .
C13B C14B H14B 120.0 . .
C15B C14B H14B 120.0 . .
N11B C15B C14B 123.5(3) . .
N11B C15B H15B 118.3 . .
C14B C15B H15B 118.3 . .
C17B C16B C13B 128.2(3) . .
C17B C16B H16B 115.9 . .
C13B C16B H16B 115.9 . .
C16B C17B C18B 119.8(3) . .
C16B C17B H17B 120.1 . .
C18B C17B H17B 120.1 . .
O18B C18B N21B 125.0(3) . .
O18B C18B C17B 121.7(3) . .
N21B C18B C17B 113.3(3) . .
C18B N21B C21B 128.3(3) . .
C18B N21B H21B 115.8 . .
C21B N21B H21B 115.8 . .
C26B C21B C22B 119.4(3) . .
C26B C21B N21B 123.8(4) . .
C22B C21B N21B 116.8(4) . .
C23B C22B C21B 121.3(5) . .
C23B C22B H22B 119.4 . .
C21B C22B H22B 119.4 . .
C22B C23B C24B 119.7(5) . .
C22B C23B H23B 120.2 . .
C24B C23B H23B 120.2 . .
C23B C24B C25B 119.8(4) . .
C23B C24B C27B 113.9(7) . .
C25B C24B C27B 126.1(6) . .
C26B C25B C24B 120.3(4) . .
C26B C25B H25B 119.8 . .
C24B C25B H25B 119.8 . .
C21B C26B C25B 119.4(4) . .
C21B C26B H26B 120.3 . .
C25B C26B H26B 120.3 . .
N31B C27B O21B 112.8(5) . .
N31B C27B C24B 122.6(11) . .
O21B C27B C24B 124.5(8) . .
C27B N31B C31B 133.6(8) . .
C27B N31B H31B 113.2 . .
C31B N31B H31B 113.2 . .
C48B N32B C34B 128.3(3) . .
C48B N32B H32B 115.8 . .
C34B N32B H32B 115.8 . .
C32B C31B C36B 118.1(4) . .
C32B C31B N31B 115.1(5) . .
C36B C31B N31B 126.8(5) . .
C31B C32B C33B 122.4(5) . .
C31B C32B H32A 118.8 . .
C33B C32B H32A 118.8 . .
C34B C33B C32B 118.9(4) . .
C34B C33B H33B 120.6 . .
C32B C33B H33B 120.6 . .
C35B C34B C33B 119.7(3) . .
C35B C34B N32B 116.8(3) . .
C33B C34B N32B 123.5(4) . .
C34B C35B C36B 120.2(4) . .
C34B C35B H35B 119.9 . .
C36B C35B H35B 119.9 . .
C31B C36B C35B 120.7(4) . .
C31B C36B H36B 119.6 . .
C35B C36B H36B 119.6 . .
C45B N41B C41B 116.2(2) . .
C45B N41B Co1 124.9(2) . .
C41B N41B Co1 118.50(19) . .
N41B C41B C42B 123.5(3) . .
N41B C41B H41B 118.3 . .
C42B C41B H41B 118.3 . .
C41B C42B C43B 120.0(3) . .
C41B C42B H42B 120.0 . .
C43B C42B H42B 120.0 . .
C44B C43B C42B 116.2(3) . .
C44B C43B C46B 124.0(3) . .
C42B C43B C46B 119.8(3) . .
C43B C44B C45B 120.7(3) . .
C43B C44B H44B 119.6 . .
C45B C44B H44B 119.6 . .
N41B C45B C44B 123.4(3) . .
N41B C45B H45B 118.3 . .
C44B C45B H45B 118.3 . .
C47B C46B C43B 125.2(3) . .
C47B C46B H46B 117.4 . .
C43B C46B H46B 117.4 . .
C46B C47B C48B 121.9(3) . .
C46B C47B H47B 119.0 . .
C48B C47B H47B 119.0 . .
O48B C48B N32B 125.1(3) . .
O48B C48B C47B 122.8(3) . .
N32B C48B C47B 112.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O21A 2.005(2) .
Co1 O22A 2.026(3) 2_477
Co1 O12A 2.115(3) 2_467
Co1 N41B 2.150(2) .
Co1 N11B 2.155(2) 1_356
Co1 O11A 2.403(2) 2_467
O21A C29A 1.255(3) .
O22A C29A 1.274(3) .
O22A Co1 2.026(2) 2_477
O11A C19A 1.249(4) .
O11A Co1 2.402(2) 2_467
O12A C19A 1.248(4) .
O12A Co1 2.115(3) 2_467
O21B C27B 1.400(12) .
C11 C12 1.345(17) .
C11 C16 1.372(15) .
C11 C17A 1.590(11) .
C12 C13 1.451(16) .
C13 C14 1.370(16) .
C13 C27A 1.497(14) .
C14 C15 1.406(17) .
C15 C16 1.413(15) .
C11A C16A 1.391(16) .
C11A C17A 1.494(12) .
C11A C12A 1.59(2) .
C12A C13A 1.553(18) .
C13A C14A 1.358(18) .
C13A C27A 1.527(15) .
C14A C15A 1.472(19) .
C15A C16A 1.446(16) .
C17A C18A 1.300(5) .
C17A H17A 0.9300 .
C18A C19A 1.512(5) .
C18A H18A 0.9300 .
C27A C28A 1.326(5) .
C27A H27A 0.9300 .
C28A C29A 1.474(5) .
C28A H28A 0.9300 .
O18B C18B 1.207(4) .
N11B C11B 1.337(4) .
N11B C15B 1.346(4) .
N11B Co1 2.155(2) 1_754
C11B C12B 1.366(4) .
C11B H11B 0.9300 .
C12B C13B 1.405(5) .
C12B H12B 0.9300 .
C13B C14B 1.373(4) .
C13B C16B 1.466(4) .
C14B C15B 1.377(4) .
C14B H14B 0.9300 .
C15B H15B 0.9300 .
C16B C17B 1.321(5) .
C16B H16B 0.9300 .
C17B C18B 1.495(4) .
C17B H17B 0.9300 .
C18B N21B 1.352(4) .
N21B C21B 1.408(4) .
N21B H21B 0.8600 .
C21B C26B 1.362(5) .
C21B C22B 1.396(6) .
C22B C23B 1.371(5) .
C22B H22B 0.9300 .
C23B C24B 1.365(8) .
C23B H23B 0.9300 .
C24B C25B 1.391(7) .
C24B C27B 1.478(6) .
C25B C26B 1.400(5) .
C25B H25B 0.9300 .
C26B H26B 0.9300 .
C27B N31B 1.104(9) .
N31B C31B 1.490(5) .
N31B H31B 0.8600 .
N32B C48B 1.348(4) .
N32B C34B 1.419(4) .
N32B H32B 0.8600 .
C31B C32B 1.336(7) .
C31B C36B 1.396(7) .
C32B C33B 1.410(5) .
C32B H32A 0.9300 .
C33B C34B 1.384(6) .
C33B H33B 0.9300 .
C34B C35B 1.361(5) .
C35B C36B 1.400(5) .
C35B H35B 0.9300 .
C36B H36B 0.9300 .
O48B C48B 1.232(4) .
N41B C45B 1.335(4) .
N41B C41B 1.349(4) .
C41B C42B 1.381(4) .
C41B H41B 0.9300 .
C42B C43B 1.384(4) .
C42B H42B 0.9300 .
C43B C44B 1.388(4) .
C43B C46B 1.462(4) .
C44B C45B 1.375(4) .
C44B H44B 0.9300 .
C45B H45B 0.9300 .
C46B C47B 1.329(4) .
C46B H46B 0.9300 .
C47B C48B 1.495(4) .
C47B H47B 0.9300 .
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 0.027 0.500 0.046 1082 346 ' '
