data_mo_tca-co_0m_sq
_audit_creation_date               2018-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.17(C468 H396 Co18 N48 O108)'
_chemical_formula_sum              'C78 H66 Co3 N8 O18'
_chemical_formula_weight           1580.17
_chemical_melting_point            ?
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'
 'Co' 'Co' 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system        'trigonal'
_space_group_IT_number             148
_space_group_name_H-M_alt          'R -3'
_space_group_name_Hall             '-R 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                     15.7439(10)
_cell_length_b                     15.7439(10)
_cell_length_c                     61.146(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       13125.7(19)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      9953
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        28.71
_cell_measurement_theta_min        2.24
_shelx_estimated_absorpt_T_max     0.815
_shelx_estimated_absorpt_T_min     0.779
_exptl_absorpt_coefficient_mu      0.627
_exptl_absorpt_correction_T_max    0.7458
_exptl_absorpt_correction_T_min    0.6948
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0386 before and 0.0342 after correction. The Ratio of minimum to maximum transmission is 0.9316. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear dark red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.199
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4890
_exptl_crystal_size_max            0.42
_exptl_crystal_size_mid            0.41
_exptl_crystal_size_min            0.34
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0216
_diffrn_reflns_av_unetI/netI       0.0156
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         79
_diffrn_reflns_limit_l_min         -70
_diffrn_reflns_number              42159
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.497
_diffrn_reflns_theta_min           0.999
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5747
_reflns_number_total               6663
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_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      'XT (Sheldrick, 2015)'
_refine_diff_density_max           1.096
_refine_diff_density_min           -0.581
_refine_diff_density_rms           0.057
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.059
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       324
_refine_ls_number_reflns           6663
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0478
_refine_ls_R_factor_gt             0.0407
_refine_ls_restrained_S_all        1.059
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0748P)²+20.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1224
_refine_ls_wR_factor_ref           0.1299
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C6(H6), C4(H4), C25(H25), C26(H26), C22(H22), C23(H23),
 C11(H11), C14(H14), C8(H8), C19(H19), C17(H17), C15(H15), C18(H18), C9(H9),
 C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.19664(2) 0.37138(2) 0.58491(2) 0.03152(10) Uani 1 1 d . . . . .
 O1W O 0.29237(10) 0.51759(11) 0.59597(2) 0.0379(3) Uani 1 1 d . . . . .
 H1WA H 0.261974 0.534686 0.605028 0.057 Uiso 1 1 d GR . . . .
 H1WB H 0.312059 0.557678 0.585087 0.057 Uiso 1 1 d GR . . . .
 O1 O 0.08385(10) 0.36961(11) 0.60247(3) 0.0396(3) Uani 1 1 d . . . . .
 O3 O 0.30609(11) 0.36947(12) 0.56735(2) 0.0422(3) Uani 1 1 d . . . . .
 O2 O 0.13638(10) 0.52132(10) 0.61485(3) 0.0394(3) Uani 1 1 d . . . . .
 O2W O 0.09697(13) 0.22263(13) 0.57633(3) 0.0557(4) Uani 1 1 d . . . . .
 H2WA H 0.078497 0.183484 0.587913 0.084 Uiso 1 1 d GR . . . .
 H2WB H 0.124066 0.200184 0.566983 0.084 Uiso 1 1 d GR . . . .
 N1 N 0.15232(14) 0.42732(14) 0.55732(3) 0.0413(4) Uani 1 1 d . . . . .
 N2 N 0.24027(13) 0.31675(14) 0.61274(3) 0.0404(4) Uani 1 1 d . . . . .
 N3 N -0.333333 0.333333 0.61762(6) 0.0380(7) Uani 1 3 d S T P . .
 N4 N 0.666667 0.333333 0.53111(5) 0.0360(6) Uani 1 3 d S T P . .
 C2 C -0.03604(12) 0.40965(13) 0.61223(3) 0.0289(4) Uani 1 1 d . . . . .
 C1 C 0.06971(13) 0.43602(13) 0.60968(3) 0.0298(4) Uani 1 1 d . . . . .
 C3 C -0.06297(13) 0.46562(14) 0.62488(3) 0.0348(4) Uani 1 1 d . . . . .
 H3 H -0.014987 0.521385 0.631950 0.042 Uiso 1 1 calc R . . . .
 C7 C -0.10880(13) 0.32800(13) 0.60138(3) 0.0323(4) Uani 1 1 d . . . . .
 H7 H -0.091505 0.289961 0.592901 0.039 Uiso 1 1 calc R . . . .
 O4 O 0.22583(14) 0.24036(19) 0.54558(4) 0.0836(7) Uani 1 1 d . . . . .
 C6 C -0.20658(13) 0.30217(13) 0.60297(3) 0.0337(4) Uani 1 1 d . . . . .
 H6 H -0.254162 0.247973 0.595390 0.040 Uiso 1 1 calc R . . . .
 C24 C 0.57759(14) 0.33344(14) 0.53559(3) 0.0337(4) Uani 1 1 d . . . . .
 C21 C 0.39961(15) 0.32062(16) 0.54633(3) 0.0368(4) Uani 1 1 d . . . . .
 C5 C -0.23348(12) 0.35778(13) 0.61599(3) 0.0319(4) Uani 1 1 d . . . . .
 C4 C -0.16101(13) 0.43895(14) 0.62707(4) 0.0368(4) Uani 1 1 d . . . . .
 H4 H -0.178368 0.475625 0.636014 0.044 Uiso 1 1 calc R . . . .
 C25 C 0.49242(15) 0.26715(16) 0.52488(4) 0.0426(5) Uani 1 1 d . . . . .
 H25 H 0.494754 0.227287 0.513948 0.051 Uiso 1 1 calc R . . . .
 C26 C 0.40380(15) 0.26003(17) 0.53039(4) 0.0444(5) Uani 1 1 d . . . . .
 H26 H 0.346635 0.214304 0.523366 0.053 Uiso 1 1 calc R . . . .
 C22 C 0.48514(15) 0.38846(16) 0.55662(3) 0.0391(4) Uani 1 1 d . . . . .
 H22 H 0.482994 0.429657 0.567240 0.047 Uiso 1 1 calc R . . . .
 C23 C 0.57390(15) 0.39561(15) 0.55127(4) 0.0386(4) Uani 1 1 d . . . . .
 H23 H 0.631142 0.442008 0.558163 0.046 Uiso 1 1 calc R . . . .
 C10 C 0.07518(16) 0.49191(17) 0.52397(3) 0.0409(5) Uani 1 1 d . . . . .
 C16 C 0.29253(17) 0.23899(18) 0.64816(3) 0.0426(5) Uani 1 1 d . . . . .
 C20 C 0.30303(16) 0.30998(18) 0.55326(4) 0.0442(5) Uani 1 1 d . . . . .
 C11 C 0.03364(17) 0.52729(19) 0.50731(4) 0.0446(5) Uani 1 1 d . . . . .
 H11 H 0.056685 0.594395 0.506962 0.053 Uiso 1 1 calc R . . . .
 C14 C 0.23985(19) 0.34581(19) 0.63315(4) 0.0493(6) Uani 1 1 d . . . . .
 H14 H 0.221449 0.392759 0.635492 0.059 Uiso 1 1 calc R . . . .
 C8 C 0.17562(18) 0.52038(18) 0.55555(4) 0.0483(5) Uani 1 1 d . . . . .
 H8 H 0.218729 0.564887 0.565743 0.058 Uiso 1 1 calc R . . . .
 C19 C 0.2683(2) 0.2500(2) 0.61003(4) 0.0512(6) Uani 1 1 d . . . . .
 H19 H 0.270424 0.229469 0.595875 0.061 Uiso 1 1 calc R . . . .
 C17 C 0.31869(19) 0.1992(2) 0.66707(4) 0.0501(6) Uani 1 1 d . . . . .
 H17 H 0.314217 0.221967 0.680812 0.060 Uiso 1 1 calc R . . . .
 C15 C 0.2653(2) 0.3098(2) 0.65104(4) 0.0528(6) Uani 1 1 d . . . . .
 H15 H 0.264340 0.332857 0.664986 0.063 Uiso 1 1 calc R . . . .
 C18 C 0.2941(2) 0.2101(2) 0.62689(4) 0.0522(6) Uani 1 1 d . . . . .
 H18 H 0.312656 0.163660 0.624021 0.063 Uiso 1 1 calc R . . . .
 C9 C 0.13934(19) 0.55497(18) 0.53936(4) 0.0510(6) Uani 1 1 d . . . . .
 H9 H 0.158451 0.621197 0.538893 0.061 Uiso 1 1 calc R . . . .
 C13 C 0.0932(3) 0.3668(2) 0.54178(5) 0.0732(9) Uani 1 1 d . . . . .
 H13 H 0.078466 0.301736 0.542135 0.088 Uiso 1 1 calc R . . . .
 C12 C 0.0530(3) 0.3950(2) 0.52530(5) 0.0715(9) Uani 1 1 d . . . . .
 H12 H 0.011176 0.349319 0.515118 0.086 Uiso 1 1 calc R . . . .


_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
 Co1 O1W 2.1349(15) . ?
 Co1 O1 2.0634(14) . ?
 Co1 O3 2.0435(14) . ?
 Co1 O2W 2.1324(18) . ?
 Co1 N1 2.1733(16) . ?
 Co1 N2 2.1676(16) . ?
 O1W H1WA 0.8587 . ?
 O1W H1WB 0.8610 . ?
 O1 C1 1.253(2) . ?
 O3 C20 1.256(3) . ?
 O2 C1 1.263(2) . ?
 O2W H2WA 0.8869 . ?
 O2W H2WB 0.8858 . ?
 N1 C8 1.325(3) . ?
 N1 C13 1.338(3) . ?
 N2 C14 1.330(3) . ?
 N2 C19 1.339(3) . ?
 N3 C5 1.4229(17) . ?
 N3 C5 1.4228(17) 3_455 ?
 N3 C5 1.4228(17) 2_565 ?
 N4 C24 1.430(2) 3_665 ?
 N4 C24 1.4298(19) . ?
 N4 C24 1.4299(19) 2_655 ?
 C2 C1 1.509(2) . ?
 C2 C3 1.389(3) . ?
 C2 C7 1.390(3) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.389(3) . ?
 C7 H7 0.9300 . ?
 C7 C6 1.385(3) . ?
 O4 C20 1.252(3) . ?
 C6 H6 0.9300 . ?
 C6 C5 1.397(3) . ?
 C24 C25 1.385(3) . ?
 C24 C23 1.392(3) . ?
 C21 C26 1.388(3) . ?
 C21 C22 1.383(3) . ?
 C21 C20 1.505(3) . ?
 C5 C4 1.391(3) . ?
 C4 H4 0.9300 . ?
 C25 H25 0.9300 . ?
 C25 C26 1.384(3) . ?
 C26 H26 0.9300 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.384(3) . ?
 C23 H23 0.9300 . ?
 C10 C11 1.463(3) . ?
 C10 C9 1.374(3) . ?
 C10 C12 1.387(4) . ?
 C16 C17 1.468(3) . ?
 C16 C15 1.391(3) . ?
 C16 C18 1.382(3) . ?
 C11 C11 1.322(5) 10_566 ?
 C11 H11 0.9300 . ?
 C14 H14 0.9300 . ?
 C14 C15 1.381(3) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.383(3) . ?
 C19 H19 0.9300 . ?
 C19 C18 1.370(3) . ?
 C17 C17 1.318(5) 13_556 ?
 C17 H17 0.9300 . ?
 C15 H15 0.9300 . ?
 C18 H18 0.9300 . ?
 C9 H9 0.9300 . ?
 C13 H13 0.9300 . ?
 C13 C12 1.377(3) . ?
 C12 H12 0.9300 . ?

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
 O1W Co1 N1 90.32(7) . . ?
 O1W Co1 N2 89.21(7) . . ?
 O1 Co1 O1W 89.35(6) . . ?
 O1 Co1 O2W 87.56(7) . . ?
 O1 Co1 N1 87.76(7) . . ?
 O1 Co1 N2 91.57(6) . . ?
 O3 Co1 O1W 92.08(6) . . ?
 O3 Co1 O1 178.56(6) . . ?
 O3 Co1 O2W 91.00(7) . . ?
 O3 Co1 N1 92.40(7) . . ?
 O3 Co1 N2 88.28(6) . . ?
 O2W Co1 O1W 175.68(7) . . ?
 O2W Co1 N1 92.58(7) . . ?
 O2W Co1 N2 87.85(7) . . ?
 N2 Co1 N1 179.19(7) . . ?
 Co1 O1W H1WA 109.8 . . ?
 Co1 O1W H1WB 110.3 . . ?
 H1WA O1W H1WB 108.8 . . ?
 C1 O1 Co1 133.05(13) . . ?
 C20 O3 Co1 130.80(15) . . ?
 Co1 O2W H2WA 111.9 . . ?
 Co1 O2W H2WB 111.1 . . ?
 H2WA O2W H2WB 107.1 . . ?
 C8 N1 Co1 122.97(15) . . ?
 C8 N1 C13 116.05(19) . . ?
 C13 N1 Co1 120.82(16) . . ?
 C14 N2 Co1 122.89(14) . . ?
 C14 N2 C19 116.53(18) . . ?
 C19 N2 Co1 120.58(15) . . ?
 C5 N3 C5 119.51(4) . 3_455 ?
 C5 N3 C5 119.51(4) . 2_565 ?
 C5 N3 C5 119.51(4) 3_455 2_565 ?
 C24 N4 C24 116.41(10) 2_655 3_665 ?
 C24 N4 C24 116.40(10) 2_655 . ?
 C24 N4 C24 116.41(10) 3_665 . ?
 C3 C2 C1 121.85(17) . . ?
 C3 C2 C7 118.73(16) . . ?
 C7 C2 C1 119.42(16) . . ?
 O1 C1 O2 125.12(16) . . ?
 O1 C1 C2 116.01(16) . . ?
 O2 C1 C2 118.87(16) . . ?
 C2 C3 H3 119.7 . . ?
 C4 C3 C2 120.50(18) . . ?
 C4 C3 H3 119.7 . . ?
 C2 C7 H7 119.4 . . ?
 C6 C7 C2 121.28(17) . . ?
 C6 C7 H7 119.4 . . ?
 C7 C6 H6 120.1 . . ?
 C7 C6 C5 119.79(17) . . ?
 C5 C6 H6 120.1 . . ?
 C25 C24 N4 119.28(18) . . ?
 C25 C24 C23 119.39(18) . . ?
 C23 C24 N4 121.26(18) . . ?
 C26 C21 C20 120.90(19) . . ?
 C22 C21 C26 119.20(18) . . ?
 C22 C21 C20 119.83(18) . . ?
 C6 C5 N3 120.72(18) . . ?
 C4 C5 N3 120.13(18) . . ?
 C4 C5 C6 119.14(16) . . ?
 C3 C4 C5 120.52(18) . . ?
 C3 C4 H4 119.7 . . ?
 C5 C4 H4 119.7 . . ?
 C24 C25 H25 119.9 . . ?
 C26 C25 C24 120.18(19) . . ?
 C26 C25 H25 119.9 . . ?
 C21 C26 H26 119.7 . . ?
 C25 C26 C21 120.50(19) . . ?
 C25 C26 H26 119.7 . . ?
 C21 C22 H22 119.7 . . ?
 C21 C22 C23 120.60(19) . . ?
 C23 C22 H22 119.7 . . ?
 C24 C23 H23 120.0 . . ?
 C22 C23 C24 120.08(19) . . ?
 C22 C23 H23 120.0 . . ?
 C9 C10 C11 120.6(2) . . ?
 C9 C10 C12 116.4(2) . . ?
 C12 C10 C11 123.0(2) . . ?
 C15 C16 C17 120.4(2) . . ?
 C18 C16 C17 123.1(2) . . ?
 C18 C16 C15 116.47(19) . . ?
 O3 C20 C21 116.76(19) . . ?
 O4 C20 O3 124.7(2) . . ?
 O4 C20 C21 118.5(2) . . ?
 C10 C11 H11 117.0 . . ?
 C11 C11 C10 126.0(3) 10_566 . ?
 C11 C11 H11 117.0 10_566 . ?
 N2 C14 H14 118.3 . . ?
 N2 C14 C15 123.3(2) . . ?
 C15 C14 H14 118.3 . . ?
 N1 C8 H8 118.2 . . ?
 N1 C8 C9 123.6(2) . . ?
 C9 C8 H8 118.2 . . ?
 N2 C19 H19 118.1 . . ?
 N2 C19 C18 123.8(2) . . ?
 C18 C19 H19 118.1 . . ?
 C16 C17 H17 117.1 . . ?
 C17 C17 C16 125.8(3) 13_556 . ?
 C17 C17 H17 117.1 13_556 . ?
 C16 C15 H15 120.1 . . ?
 C14 C15 C16 119.9(2) . . ?
 C14 C15 H15 120.1 . . ?
 C16 C18 H18 120.0 . . ?
 C19 C18 C16 120.0(2) . . ?
 C19 C18 H18 120.0 . . ?
 C10 C9 C8 120.3(2) . . ?
 C10 C9 H9 119.8 . . ?
 C8 C9 H9 119.8 . . ?
 N1 C13 H13 118.0 . . ?
 N1 C13 C12 123.9(3) . . ?
 C12 C13 H13 118.0 . . ?
 C10 C12 H12 120.2 . . ?
 C13 C12 C10 119.6(2) . . ?
 C13 C12 H12 120.2 . . ?

loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
 -1 1 1 1.530
 -1 4 1 5.403
 -2 2 2 3.061
 1 2 2 4.010
 -1 3 2 4.010
 2 2 3 5.276
 -1 5 3 6.933
 2 5 3 9.422
 -3 2 4 4.173
 0 2 4 3.272
 1 3 4 5.555
 -7 4 4 9.220
 -1 4 4 5.555
 0 0 6 1.998
 0 3 6 4.911
 0 1 8 3.055
 -2 2 8 4.005
 1 2 8 4.771
 -1 3 8 4.771
 0 4 8 6.555
 -3 3 9 5.398
 -1 1 10 3.652
 -3 2 10 5.174
 -1 4 10 6.344
 -4 3 11 6.526
 0 0 12 3.999
 1 1 12 4.765
 2 2 12 6.551
 -3 3 12 6.014
 -3 2 13 5.871
 0 1 14 4.901
 2 3 14 8.033
 0 0 15 5.001
 -3 2 16 6.648
 0 2 16 6.119
 2 4 16 9.575
 0 0 18 6.005
 2 2 18 7.943
 0 4 20 8.983
 2 2 24 9.564
 0 3 24 9.201

_platon_squeeze_details
;
TITL mo_tca-co_0m_a.res in R-3
CELL   15.7439   15.7439   61.1460     90.00     90.00    120.00
SPGR R-3
# Solvent Accessible Volume =      2652
# Electrons Found in S.A.V. =       579
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.530 0.706 0.163 !       6.09 eA-3
C102 0.580 0.427 0.340 !       4.77 eA-3
C103 1.001 0.995 0.367 !       2.64 eA-3
C104 1.000 0.992 0.391 !       2.03 eA-3
C105 0.027 0.953 0.400 !       1.26 eA-3
C106 0.423 0.644 0.306 !       1.24 eA-3
C107 0.340 0.669 0.320 !       1.15 eA-3
Q108 0.916 0.170 0.562 !       1.12 eA-3
C109 0.055 0.852 0.453 !       0.95 eA-3
C110 0.340 0.670 0.211 !       0.88 eA-3
C111 0.755 0.421 0.708 !       0.83 eA-3
Q112 0.390 0.420 0.203 !       0.74 eA-3
Q113 0.188 0.659 0.601 !       0.60 eA-3
C114 0.060 0.083 0.454 !       0.57 eA-3
Q115 0.723 0.923 0.125 !       0.51 eA-3
Q116 0.215 0.466 0.102 !       0.51 eA-3
;
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 0.000 0.000 0.000 166 49 ' '
 2 0.000 0.000 0.150 7 0 ' '
 3 0.000 0.000 0.500 703 145 ' '
 4 0.000 0.000 0.850 7 0 ' '
 5 -0.333 0.333 0.833 703 145 ' '
 6 0.333 0.667 0.167 703 145 ' '
 7 0.333 0.667 0.667 168 49 ' '
 8 0.333 0.667 0.517 7 0 ' '
 9 0.333 0.667 0.817 7 0 ' '
 10 0.667 0.333 0.333 167 49 ' '
 11 0.667 0.333 0.183 7 0 ' '
 12 0.667 0.333 0.483 7 0 ' '

_platon_squeeze_void_probe_radius  1.20

_olex2_submission_special_instructions  'No special instructions were received'
