data_3b
_audit_creation_date               2019-08-28
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C68 H104 Co2 N12, 2(C4 O)'
_chemical_formula_sum              'C76 H104 Co2 N12 O2'
_chemical_formula_weight           1335.57
_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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     17.7543(14)
_cell_length_b                     21.2404(15)
_cell_length_c                     10.2959(9)
_cell_angle_alpha                  90
_cell_angle_beta                   91.993(4)
_cell_angle_gamma                  90
_cell_volume                       3880.3(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9934
_cell_measurement_temperature      99.99
_cell_measurement_theta_max        28.28
_cell_measurement_theta_min        2.23
_shelx_estimated_absorpt_T_max     0.911
_shelx_estimated_absorpt_T_min     0.870
_exptl_absorpt_coefficient_mu      0.477
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.5469
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1697 before and 0.0959 after correction.
The Ratio of minimum to maximum transmission is 0.7334.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              green
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.143
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1428
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.21
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0675
_diffrn_reflns_av_unetI/netI       0.0478
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.990
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              53267
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.990
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.404
_diffrn_reflns_theta_min           2.488
_diffrn_ambient_temperature        99.99
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7604
_reflns_number_total               9639
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.780
_refine_diff_density_min           -0.583
_refine_diff_density_rms           0.072
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       437
_refine_ls_number_reflns           9639
_refine_ls_number_restraints       36
_refine_ls_R_factor_all            0.0781
_refine_ls_R_factor_gt             0.0608
_refine_ls_restrained_S_all        1.050
_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)+(0.0658P)²+4.1837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1504
_refine_ls_wR_factor_ref           0.1624
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.05
3. Others
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(3)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C10(H10), C7(H7), C23(H23)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C4(H4), C18(H18), C17(H17)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C11(H11A,H11B,
 H11C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C29(H29A,
 H29B,H29C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens     geom
_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 0.58149(2) 0.49791(2) 0.54425(3) 0.02314(10) Uani 1 1 d . . . . .
 N2 N 0.67079(9) 0.54639(8) 0.60950(17) 0.0212(3) Uani 1 1 d . . . . .
 N1 N 0.66900(9) 0.44255(8) 0.59117(17) 0.0218(4) Uani 1 1 d . . . . .
 N3 N 0.78503(10) 0.49127(8) 0.66130(18) 0.0223(4) Uani 1 1 d . . . . .
 N5 N 0.53686(11) 0.50213(11) 0.2634(2) 0.0372(5) Uani 1 1 d . . . . .
 N4 N 0.52015(10) 0.50037(10) 0.3780(2) 0.0316(4) Uani 1 1 d . . . . .
 C1 C 0.69558(12) 0.37946(10) 0.5937(2) 0.0244(4) Uani 1 1 d . . . . .
 C14 C 0.70109(12) 0.60795(10) 0.6254(2) 0.0269(4) Uani 1 1 d . . . . .
 C13 C 0.70999(11) 0.49309(9) 0.62763(19) 0.0187(4) Uani 1 1 d . . . . .
 C6 C 0.75011(14) 0.35952(11) 0.5051(2) 0.0301(5) Uani 1 1 d . . . . .
 C26 C 0.82696(12) 0.48389(12) 0.7623(2) 0.0281(5) Uani 1 1 d . . . . .
 C15 C 0.75151(14) 0.63159(11) 0.5340(2) 0.0326(5) Uani 1 1 d . . . . .
 C2 C 0.66162(14) 0.33625(12) 0.6775(3) 0.0335(5) Uani 1 1 d . . . . .
 N6 N 0.55215(16) 0.50350(15) 0.1573(3) 0.0584(8) Uani 1 1 d . . . . .
 C19 C 0.67406(15) 0.64708(12) 0.7241(3) 0.0365(6) Uani 1 1 d . . . . .
 C20 C 0.76929(14) 0.59330(12) 0.4137(2) 0.0322(5) Uani 1 1 d . . . . .
 H20 H 0.773888 0.548148 0.440333 0.039 Uiso 1 1 calc R . . . .
 C27 C 0.79800(13) 0.47329(13) 0.9010(2) 0.0319(5) Uani 1 1 d . . . . .
 C10 C 0.77471(15) 0.40336(12) 0.3981(2) 0.0334(5) Uani 1 1 d . . . . .
 H10 H 0.784766 0.445539 0.438204 0.040 Uiso 1 1 calc R . . . .
 C7 C 0.59322(14) 0.35375(14) 0.7530(3) 0.0418(6) Uani 1 1 d . . . . .
 H7 H 0.593614 0.400459 0.765103 0.050 Uiso 1 1 calc R . . . .
 C22 C 0.70365(16) 0.59850(13) 0.3132(3) 0.0387(6) Uani 1 1 d . . . . .
 H22A H 0.656818 0.585296 0.352823 0.058 Uiso 1 1 calc GR . . . .
 H22B H 0.713456 0.571286 0.238759 0.058 Uiso 1 1 calc GR . . . .
 H22C H 0.698790 0.642231 0.283705 0.058 Uiso 1 1 calc GR . . . .
 C3 C 0.68910(18) 0.27438(13) 0.6798(3) 0.0449(7) Uani 1 1 d . . . . .
 H3 H 0.668030 0.244676 0.737209 0.054 Uiso 1 1 calc R . . . .
 C5 C 0.77486(18) 0.29748(13) 0.5121(3) 0.0420(6) Uani 1 1 d . . . . .
 H5 H 0.812277 0.283540 0.454955 0.050 Uiso 1 1 calc R . . . .
 C23 C 0.61067(15) 0.62608(14) 0.8089(3) 0.0402(6) Uani 1 1 d . . . . .
 H23 H 0.607831 0.579100 0.804777 0.048 Uiso 1 1 calc R . . . .
 C31 C 0.91238(14) 0.48348(17) 0.7324(3) 0.0471(7) Uani 1 1 d . . . . .
 C12 C 0.71002(18) 0.41137(14) 0.2963(3) 0.0435(7) Uani 1 1 d . . . . .
 H12A H 0.702711 0.371929 0.248067 0.065 Uiso 1 1 calc GR . . . .
 H12B H 0.722513 0.445148 0.235869 0.065 Uiso 1 1 calc GR . . . .
 H12C H 0.663577 0.422130 0.339985 0.065 Uiso 1 1 calc GR . . . .
 C30 C 0.71324(15) 0.4791(2) 0.9020(3) 0.0603(10) Uani 1 1 d . . . . .
 H30A H 0.696556 0.475254 0.991347 0.091 Uiso 1 1 calc GR . . . .
 H30B H 0.690179 0.445714 0.848397 0.091 Uiso 1 1 calc GR . . . .
 H30C H 0.697993 0.520269 0.866816 0.091 Uiso 1 1 calc GR . . . .
 C16 C 0.7784(2) 0.69256(14) 0.5498(3) 0.0531(8) Uani 1 1 d . . . . .
 H16 H 0.813427 0.708736 0.490577 0.064 Uiso 1 1 calc R . . . .
 C11 C 0.84646(18) 0.38287(16) 0.3311(3) 0.0490(7) Uani 1 1 d . . . . .
 H11A H 0.886405 0.374517 0.396959 0.073 Uiso 1 1 calc GR . . . .
 H11B H 0.862631 0.416457 0.273079 0.073 Uiso 1 1 calc GR . . . .
 H11C H 0.836230 0.344547 0.280549 0.073 Uiso 1 1 calc GR . . . .
 C4 C 0.74608(19) 0.25565(13) 0.6006(3) 0.0498(7) Uani 1 1 d . . . . .
 H4 H 0.765536 0.214052 0.606858 0.060 Uiso 1 1 calc R . . . .
 C25 C 0.53587(18) 0.65243(17) 0.7532(4) 0.0582(9) Uani 1 1 d . . . . .
 H25A H 0.536758 0.698508 0.758053 0.087 Uiso 1 1 calc GR . . . .
 H25B H 0.494251 0.636296 0.803686 0.087 Uiso 1 1 calc GR . . . .
 H25C H 0.528819 0.639337 0.662332 0.087 Uiso 1 1 calc GR . . . .
 C9 C 0.52217(17) 0.33660(17) 0.6719(4) 0.0682(11) Uani 1 1 d . . . . .
 H9A H 0.522150 0.359236 0.588980 0.102 Uiso 1 1 calc GR . . . .
 H9B H 0.477440 0.348446 0.719443 0.102 Uiso 1 1 calc GR . . . .
 H9C H 0.521474 0.291155 0.655513 0.102 Uiso 1 1 calc GR . . . .
 C21 C 0.84284(17) 0.61239(16) 0.3511(3) 0.0504(8) Uani 1 1 d . . . . .
 H21A H 0.837082 0.654349 0.312475 0.076 Uiso 1 1 calc GR . . . .
 H21B H 0.854768 0.581928 0.283388 0.076 Uiso 1 1 calc GR . . . .
 H21C H 0.883766 0.613114 0.417502 0.076 Uiso 1 1 calc GR . . . .
 C18 C 0.7029(2) 0.70781(14) 0.7356(3) 0.0565(9) Uani 1 1 d . . . . .
 H18 H 0.686225 0.734316 0.803133 0.068 Uiso 1 1 calc R . . . .
 C29 C 0.8295(2) 0.5220(2) 0.9959(4) 0.0676(11) Uani 1 1 d . . . . .
 H29A H 0.883900 0.515417 1.009233 0.101 Uiso 1 1 calc GR . . . .
 H29B H 0.804812 0.517692 1.079061 0.101 Uiso 1 1 calc GR . . . .
 H29C H 0.820299 0.564251 0.960736 0.101 Uiso 1 1 calc GR . . . .
 C28 C 0.8187(3) 0.40698(19) 0.9474(3) 0.0735(12) Uani 1 1 d . . . . .
 H28A H 0.792913 0.397797 1.027850 0.110 Uiso 1 1 calc GR . . . .
 H28B H 0.873354 0.404295 0.963666 0.110 Uiso 1 1 calc GR . . . .
 H28C H 0.803228 0.376343 0.880534 0.110 Uiso 1 1 calc GR . . . .
 C8 C 0.5914(2) 0.3233(2) 0.8874(4) 0.0695(11) Uani 1 1 d . . . . .
 H8A H 0.582074 0.278078 0.877978 0.104 Uiso 1 1 calc GR . . . .
 H8B H 0.551124 0.342447 0.936792 0.104 Uiso 1 1 calc GR . . . .
 H8C H 0.639947 0.330025 0.933679 0.104 Uiso 1 1 calc GR . . . .
 C24 C 0.6221(2) 0.6449(2) 0.9513(3) 0.0643(10) Uani 1 1 d . . . . .
 H24A H 0.672415 0.631790 0.982908 0.096 Uiso 1 1 calc GR . . . .
 H24B H 0.583880 0.624403 1.003052 0.096 Uiso 1 1 calc GR . . . .
 H24C H 0.617473 0.690736 0.959443 0.096 Uiso 1 1 calc GR . . . .
 C17 C 0.7549(2) 0.73036(15) 0.6511(4) 0.0671(11) Uani 1 1 d . . . . .
 H17 H 0.774789 0.771632 0.661989 0.081 Uiso 1 1 calc R . . . .
 C34 C 0.9619(4) 0.4407(7) 0.8263(8) 0.066(4) Uani 0.434(12) 1 d . U P A 2
 H34A H 0.953314 0.452459 0.916606 0.099 Uiso 0.434(12) 1 calc GR . P A 2
 H34B H 1.015245 0.446418 0.808011 0.099 Uiso 0.434(12) 1 calc GR . P A 2
 H34C H 0.947925 0.396456 0.812718 0.099 Uiso 0.434(12) 1 calc GR . P A 2
 C37 C 0.9252(3) 0.5274(3) 0.6126(5) 0.0439(18) Uani 0.519(9) 1 d . U P A 1
 H37A H 0.894868 0.512264 0.537567 0.066 Uiso 0.519(9) 1 calc GR . P A 1
 H37B H 0.978606 0.526958 0.591732 0.066 Uiso 0.519(9) 1 calc GR . P A 1
 H37C H 0.910006 0.570512 0.633551 0.066 Uiso 0.519(9) 1 calc GR . P A 1
 C35 C 0.9308(3) 0.4147(3) 0.6832(6) 0.049(2) Uani 0.506(9) 1 d . U P A 1
 H35A H 0.931887 0.385513 0.756951 0.074 Uiso 0.506(9) 1 calc GR . P A 1
 H35B H 0.980090 0.414647 0.643024 0.074 Uiso 0.506(9) 1 calc GR . P A 1
 H35C H 0.891977 0.401356 0.619055 0.074 Uiso 0.506(9) 1 calc GR . P A 1
 C36 C 0.9238(3) 0.4625(6) 0.6002(7) 0.074(3) Uani 0.494(9) 1 d . U P A 2
 H36A H 0.900037 0.421244 0.586783 0.111 Uiso 0.494(9) 1 calc GR . P A 2
 H36B H 0.977913 0.459153 0.585829 0.111 Uiso 0.494(9) 1 calc GR . P A 2
 H36C H 0.901106 0.492915 0.538942 0.111 Uiso 0.494(9) 1 calc GR . P A 2
 C32 C 0.9367(5) 0.5533(5) 0.7551(12) 0.100(4) Uani 0.481(9) 1 d . U P A 2
 H32A H 0.909478 0.580407 0.692426 0.150 Uiso 0.481(9) 1 calc GR . P A 2
 H32B H 0.991019 0.557293 0.743561 0.150 Uiso 0.481(9) 1 calc GR . P A 2
 H32C H 0.924798 0.565956 0.843591 0.150 Uiso 0.481(9) 1 calc GR . P A 2
 C33 C 0.9700(3) 0.4985(5) 0.8341(6) 0.057(2) Uani 0.566(12) 1 d . U P A 1
 H33A H 0.965414 0.542817 0.859145 0.085 Uiso 0.566(12) 1 calc GR . P A 1
 H33B H 1.020218 0.491001 0.800687 0.085 Uiso 0.566(12) 1 calc GR . P A 1
 H33C H 0.962664 0.471700 0.910091 0.085 Uiso 0.566(12) 1 calc GR . P A 1
 C41 C 0.9526(9) 0.8004(9) 0.5521(16) 0.276(7) Uiso 1 1 d . . . . .
 O1 O 1.0116(8) 0.7552(7) 0.3927(14) 0.357(7) Uiso 1 1 d . . . . .
 C38 C 0.9787(9) 0.8459(9) 0.4708(17) 0.284(7) Uiso 1 1 d . . . . .
 C40 C 0.9975(8) 0.7503(7) 0.5611(14) 0.233(5) Uiso 1 1 d . . . . .
 C39 C 0.9747(12) 0.8002(11) 0.331(2) 0.348(10) Uiso 1 1 d . . . . .


_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 N2 1.9877(17) . ?
 Co1 N1 1.9944(17) . ?
 Co1 N4 2.000(2) 3_666 ?
 Co1 N4 1.997(2) . ?
 N2 C14 1.421(3) . ?
 N2 C13 1.339(3) . ?
 N1 C1 1.421(3) . ?
 N1 C13 1.343(3) . ?
 N3 C13 1.365(2) . ?
 N3 C26 1.268(3) . ?
 N5 N4 1.227(3) . ?
 N5 N6 1.136(3) . ?
 C1 C6 1.417(3) . ?
 C1 C2 1.409(3) . ?
 C14 C15 1.413(3) . ?
 C14 C19 1.410(3) . ?
 C6 C10 1.519(3) . ?
 C6 C5 1.390(3) . ?
 C26 C27 1.550(3) . ?
 C26 C31 1.558(3) . ?
 C15 C20 1.524(3) . ?
 C15 C16 1.388(4) . ?
 C2 C7 1.511(4) . ?
 C2 C3 1.402(4) . ?
 C19 C23 1.515(4) . ?
 C19 C18 1.391(4) . ?
 C20 H20 1.0000 . ?
 C20 C22 1.536(4) . ?
 C20 C21 1.531(3) . ?
 C27 C30 1.510(3) . ?
 C27 C29 1.517(4) . ?
 C27 C28 1.528(4) . ?
 C10 H10 1.0000 . ?
 C10 C12 1.537(4) . ?
 C10 C11 1.532(4) . ?
 C7 H7 1.0000 . ?
 C7 C9 1.532(4) . ?
 C7 C8 1.529(4) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C3 H3 0.9500 . ?
 C3 C4 1.380(5) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.383(4) . ?
 C23 H23 1.0000 . ?
 C23 C25 1.534(4) . ?
 C23 C24 1.527(4) . ?
 C31 C34 1.573(10) . ?
 C31 C37 1.570(6) . ?
 C31 C35 1.585(7) . ?
 C31 C36 1.453(8) . ?
 C31 C32 1.559(11) . ?
 C31 C33 1.473(6) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.392(4) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C4 H4 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C18 H18 0.9500 . ?
 C18 C17 1.377(5) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C17 H17 0.9500 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C41 C38 1.369(19) . ?
 C41 C40 1.331(18) . ?
 O1 C40 1.764(17) . ?
 O1 C39 1.31(2) . ?
 C38 C39 1.73(2) . ?

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
 N2 Co1 N1 67.55(7) . . ?
 N2 Co1 N4 125.13(8) . 3_666 ?
 N2 Co1 N4 132.91(8) . . ?
 N1 Co1 N4 128.31(8) . . ?
 N1 Co1 N4 128.32(8) . 3_666 ?
 N4 Co1 N4 82.52(9) . 3_666 ?
 C14 N2 Co1 144.07(15) . . ?
 C13 N2 Co1 90.78(12) . . ?
 C13 N2 C14 124.70(18) . . ?
 C1 N1 Co1 144.68(14) . . ?
 C13 N1 Co1 90.37(12) . . ?
 C13 N1 C1 124.92(17) . . ?
 C26 N3 C13 138.7(2) . . ?
 N6 N5 N4 179.7(3) . . ?
 Co1 N4 Co1 97.49(9) . 3_666 ?
 N5 N4 Co1 133.00(16) . . ?
 N5 N4 Co1 129.49(16) . 3_666 ?
 C6 C1 N1 120.28(19) . . ?
 C2 C1 N1 118.4(2) . . ?
 C2 C1 C6 121.0(2) . . ?
 C15 C14 N2 119.7(2) . . ?
 C19 C14 N2 119.2(2) . . ?
 C19 C14 C15 120.7(2) . . ?
 N2 C13 N1 111.28(17) . . ?
 N2 C13 N3 123.86(18) . . ?
 N1 C13 N3 124.25(18) . . ?
 C1 C6 C10 120.2(2) . . ?
 C5 C6 C1 118.1(2) . . ?
 C5 C6 C10 121.4(2) . . ?
 N3 C26 C27 124.7(2) . . ?
 N3 C26 C31 112.7(2) . . ?
 C27 C26 C31 122.5(2) . . ?
 C14 C15 C20 120.4(2) . . ?
 C16 C15 C14 118.5(2) . . ?
 C16 C15 C20 120.9(2) . . ?
 C1 C2 C7 121.6(2) . . ?
 C3 C2 C1 117.7(3) . . ?
 C3 C2 C7 120.5(2) . . ?
 C14 C19 C23 121.3(2) . . ?
 C18 C19 C14 118.3(2) . . ?
 C18 C19 C23 120.1(2) . . ?
 C15 C20 H20 107.8 . . ?
 C15 C20 C22 109.6(2) . . ?
 C15 C20 C21 113.9(2) . . ?
 C22 C20 H20 107.8 . . ?
 C21 C20 H20 107.8 . . ?
 C21 C20 C22 109.6(2) . . ?
 C30 C27 C26 110.91(19) . . ?
 C30 C27 C29 106.6(3) . . ?
 C30 C27 C28 107.6(3) . . ?
 C29 C27 C26 111.6(2) . . ?
 C29 C27 C28 110.3(3) . . ?
 C28 C27 C26 109.8(2) . . ?
 C6 C10 H10 107.5 . . ?
 C6 C10 C12 109.6(2) . . ?
 C6 C10 C11 114.6(2) . . ?
 C12 C10 H10 107.5 . . ?
 C11 C10 H10 107.5 . . ?
 C11 C10 C12 109.8(2) . . ?
 C2 C7 H7 107.8 . . ?
 C2 C7 C9 108.8(3) . . ?
 C2 C7 C8 113.8(2) . . ?
 C9 C7 H7 107.8 . . ?
 C8 C7 H7 107.8 . . ?
 C8 C7 C9 110.5(3) . . ?
 C20 C22 H22A 109.5 . . ?
 C20 C22 H22B 109.5 . . ?
 C20 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C2 C3 H3 119.3 . . ?
 C4 C3 C2 121.5(3) . . ?
 C4 C3 H3 119.3 . . ?
 C6 C5 H5 119.3 . . ?
 C4 C5 C6 121.3(3) . . ?
 C4 C5 H5 119.3 . . ?
 C19 C23 H23 107.9 . . ?
 C19 C23 C25 109.2(2) . . ?
 C19 C23 C24 113.5(3) . . ?
 C25 C23 H23 107.9 . . ?
 C24 C23 H23 107.9 . . ?
 C24 C23 C25 110.4(3) . . ?
 C26 C31 C34 114.1(4) . . ?
 C26 C31 C37 108.7(3) . . ?
 C26 C31 C35 106.4(3) . . ?
 C37 C31 C35 105.0(4) . . ?
 C36 C31 C26 110.8(3) . . ?
 C36 C31 C34 107.8(5) . . ?
 C36 C31 C32 112.6(6) . . ?
 C32 C31 C26 103.4(4) . . ?
 C32 C31 C34 108.2(7) . . ?
 C33 C31 C26 121.0(3) . . ?
 C33 C31 C37 108.3(4) . . ?
 C33 C31 C35 106.3(5) . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C15 C16 H16 119.5 . . ?
 C15 C16 C17 121.0(3) . . ?
 C17 C16 H16 119.5 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C3 C4 C5 120.0(3) . . ?
 C3 C4 H4 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C19 C18 H18 119.3 . . ?
 C17 C18 C19 121.5(3) . . ?
 C17 C18 H18 119.3 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C16 C17 H17 120.1 . . ?
 C18 C17 C16 119.9(3) . . ?
 C18 C17 H17 120.1 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C31 C37 H37A 109.5 . . ?
 C31 C37 H37B 109.5 . . ?
 C31 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C31 C35 H35A 109.5 . . ?
 C31 C35 H35B 109.5 . . ?
 C31 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C31 C36 H36A 109.5 . . ?
 C31 C36 H36B 109.5 . . ?
 C31 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C40 C41 C38 113.1(17) . . ?
 C39 O1 C40 115.6(15) . . ?
 C41 C38 C39 96.1(16) . . ?
 C41 C40 O1 89.4(12) . . ?
 O1 C39 C38 90.2(15) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
