data_1
_audit_creation_date               2019-10-09
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_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           'C84 H130 Co2 N13 Na O4, C6'
_chemical_formula_sum              'C90 H130 Co2 N13 Na O4'
_chemical_formula_weight           1598.91
_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'
 'Na' 'Na' 0.0362 0.0249 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.4567(9)
_cell_length_b                     12.6505(10)
_cell_length_c                     16.5318(12)
_cell_angle_alpha                  70.454(4)
_cell_angle_beta                   72.443(3)
_cell_angle_gamma                  70.308(4)
_cell_volume                       2258.4(3)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      9943
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        28.976
_cell_measurement_theta_min        2.68
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.427
_exptl_absorpt_correction_T_max    0.7458
_exptl_absorpt_correction_T_min    0.5314
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark brown'
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.176
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               858
_exptl_crystal_size_max            0.28
_exptl_crystal_size_mid            0.21
_exptl_crystal_size_min            0.17
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1183
_diffrn_reflns_av_unetI/netI       0.0689
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.980
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              85809
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.980
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.976
_diffrn_reflns_theta_min           1.922
_diffrn_ambient_temperature        100.01
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.980
_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                  9441
_reflns_number_total               11738
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL n/a (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.458
_refine_diff_density_min           -0.968
_refine_diff_density_rms           0.113
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       493
_refine_ls_number_reflns           11738
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0820
_refine_ls_R_factor_gt             0.0635
_refine_ls_restrained_S_all        1.042
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0632P)²+3.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1469
_refine_ls_wR_factor_ref           0.1585
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C7(H7), C20(H20), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C42(H42A,H42B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C18(H18), C16(H16), C17(H17), C40(H40), C35(H35),
 C36(H36)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C),
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C22(H22A,H22B,
 H22C), C11(H11A,H11B,H11C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C)
;
_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 0.89712(3) 0.53646(3) 0.58596(2) 0.01193(9) Uani 1 1 d . . . . .
 N2 N 0.86066(16) 0.40400(16) 0.69231(12) 0.0140(4) Uani 1 1 d . . . . .
 N3 N 0.94788(17) 0.35906(17) 0.81508(12) 0.0159(4) Uani 1 1 d . . . . .
 N5 N 0.75748(18) 0.66339(18) 0.57589(13) 0.0201(4) Uani 1 1 d . . . . .
 N1 N 0.95541(16) 0.52374(16) 0.69151(11) 0.0125(3) Uani 1 1 d . . . . .
 N4 N 1.000000 0.500000 0.500000 0.0149(5) Uani 1 2 d S . P . .
 O1 O 0.38218(19) 0.8833(2) 0.50210(16) 0.0407(6) Uani 1 1 d . . . . .
 N6 N 0.71369(17) 0.74607(19) 0.52667(14) 0.0207(4) Uani 1 1 d . . . . .
 O2 O 0.4793(2) 0.92642(19) 0.65503(14) 0.0431(6) Uani 1 1 d . . . . .
 C6 C 1.1387(2) 0.5163(2) 0.72262(15) 0.0178(4) Uani 1 1 d . . . . .
 C1 C 1.0207(2) 0.57180(19) 0.71972(13) 0.0144(4) Uani 1 1 d . . . . .
 C26 C 0.9062(2) 0.3429(2) 0.89723(15) 0.0180(4) Uani 1 1 d . . . . .
 C13 C 0.91673(18) 0.42990(19) 0.73754(13) 0.0130(4) Uani 1 1 d . . . . .
 C19 C 0.6859(2) 0.3334(2) 0.74436(16) 0.0202(5) Uani 1 1 d . . . . .
 N7 N 0.6665(2) 0.8295(2) 0.48043(16) 0.0311(5) Uani 1 1 d . . . . .
 C2 C 0.9690(2) 0.6819(2) 0.73689(14) 0.0169(4) Uani 1 1 d . . . . .
 C14 C 0.8085(2) 0.3101(2) 0.72522(14) 0.0160(4) Uani 1 1 d . . . . .
 C15 C 0.8785(2) 0.1951(2) 0.73242(15) 0.0195(5) Uani 1 1 d . . . . .
 C23 C 0.6084(2) 0.4559(2) 0.72448(16) 0.0204(5) Uani 1 1 d . . . . .
 H23 H 0.655622 0.510231 0.716588 0.024 Uiso 1 1 calc R U . . .
 C5 C 1.2017(2) 0.5700(2) 0.74546(16) 0.0222(5) Uani 1 1 d . . . . .
 H5 H 1.281158 0.532549 0.747989 0.027 Uiso 1 1 calc R U . . .
 C4 C 1.1512(2) 0.6766(2) 0.76458(16) 0.0231(5) Uani 1 1 d . . . . .
 H4 H 1.195428 0.711704 0.780604 0.028 Uiso 1 1 calc R U . . .
 C27 C 0.9922(2) 0.2499(2) 0.95381(16) 0.0248(5) Uani 1 1 d . . . . .
 C34 C 0.7339(2) 0.5159(2) 0.87031(16) 0.0232(5) Uani 1 1 d . . . . .
 H34A H 0.658691 0.559630 0.898481 0.035 Uiso 1 1 calc R U . . .
 H34B H 0.722454 0.490238 0.824469 0.035 Uiso 1 1 calc R U . . .
 H34C H 0.787606 0.565748 0.843956 0.035 Uiso 1 1 calc R U . . .
 C31 C 0.7851(2) 0.4101(2) 0.93882(15) 0.0228(5) Uani 1 1 d . . . . .
 C7 C 0.8468(2) 0.7512(2) 0.72452(16) 0.0203(5) Uani 1 1 d . . . . .
 H7 H 0.807020 0.697696 0.719459 0.024 Uiso 1 1 calc R U . . .
 C9 C 0.8532(3) 0.8477(2) 0.63888(19) 0.0316(6) Uani 1 1 d . . . . .
 H9A H 0.889728 0.902699 0.643029 0.047 Uiso 1 1 calc R U . . .
 H9B H 0.774215 0.888591 0.628881 0.047 Uiso 1 1 calc R U . . .
 H9C H 0.899693 0.813579 0.589883 0.047 Uiso 1 1 calc R U . . .
 C3 C 1.0362(2) 0.7316(2) 0.76024(15) 0.0212(5) Uani 1 1 d . . . . .
 H3 H 1.001791 0.804980 0.773383 0.025 Uiso 1 1 calc R U . . .
 C20 C 1.0076(2) 0.1719(2) 0.69096(16) 0.0206(5) Uani 1 1 d . . . . .
 H20 H 1.039524 0.227387 0.701816 0.025 Uiso 1 1 calc R U . . .
 C28 C 1.0758(3) 0.1641(2) 0.90087(19) 0.0315(6) Uani 1 1 d . . . . .
 H28A H 1.119291 0.206197 0.846803 0.047 Uiso 1 1 calc R U . . .
 H28B H 1.030890 0.125437 0.885941 0.047 Uiso 1 1 calc R U . . .
 H28C H 1.130494 0.105743 0.936041 0.047 Uiso 1 1 calc R U . . .
 C18 C 0.6362(2) 0.2394(3) 0.77762(19) 0.0297(6) Uani 1 1 d . . . . .
 H18 H 0.553614 0.253886 0.790977 0.036 Uiso 1 1 calc R U . . .
 C10 C 1.2015(2) 0.4071(2) 0.69096(18) 0.0248(5) Uani 1 1 d . . . . .
 H10 H 1.142451 0.365360 0.698295 0.030 Uiso 1 1 calc R U . . .
 C8 C 0.7731(3) 0.8033(2) 0.8018(2) 0.0302(6) Uani 1 1 d . . . . .
 H8A H 0.807371 0.860483 0.805372 0.045 Uiso 1 1 calc R U . . .
 H8B H 0.771727 0.741197 0.856593 0.045 Uiso 1 1 calc R U . . .
 H8C H 0.693335 0.841332 0.792902 0.045 Uiso 1 1 calc R U . . .
 C24 C 0.5705(2) 0.4838(3) 0.63809(18) 0.0292(6) Uani 1 1 d . . . . .
 H24A H 0.639665 0.474886 0.590445 0.044 Uiso 1 1 calc R U . . .
 H24B H 0.521899 0.564025 0.625030 0.044 Uiso 1 1 calc R U . . .
 H24C H 0.525590 0.430459 0.643525 0.044 Uiso 1 1 calc R U . . .
 C21 C 1.0802(2) 0.0488(2) 0.72390(18) 0.0275(6) Uani 1 1 d . . . . .
 H21A H 1.066295 0.028359 0.788145 0.041 Uiso 1 1 calc R U . . .
 H21B H 1.163128 0.044597 0.698998 0.041 Uiso 1 1 calc R U . . .
 H21C H 1.057926 -0.005704 0.705743 0.041 Uiso 1 1 calc R U . . .
 C25 C 0.5015(2) 0.4777(2) 0.79886(18) 0.0258(5) Uani 1 1 d . . . . .
 H25A H 0.453729 0.425199 0.808208 0.039 Uiso 1 1 calc R U . . .
 H25B H 0.455173 0.558453 0.782910 0.039 Uiso 1 1 calc R U . . .
 H25C H 0.527177 0.463297 0.852966 0.039 Uiso 1 1 calc R U . . .
 C22 C 1.0198(2) 0.1974(2) 0.59136(17) 0.0261(5) Uani 1 1 d . . . . .
 H22A H 0.988262 0.144051 0.579581 0.039 Uiso 1 1 calc R U . . .
 H22B H 1.102368 0.186742 0.562146 0.039 Uiso 1 1 calc R U . . .
 H22C H 0.976459 0.277736 0.568892 0.039 Uiso 1 1 calc R U . . .
 C11 C 1.2560(3) 0.4428(3) 0.5929(2) 0.0365(7) Uani 1 1 d . . . . .
 H11A H 1.194808 0.493096 0.560725 0.055 Uiso 1 1 calc R U . . .
 H11B H 1.294751 0.373235 0.571046 0.055 Uiso 1 1 calc R U . . .
 H11C H 1.313362 0.485081 0.584228 0.055 Uiso 1 1 calc R U . . .
 C16 C 0.8243(3) 0.1045(2) 0.76811(19) 0.0301(6) Uani 1 1 d . . . . .
 H16 H 0.870749 0.026390 0.776610 0.036 Uiso 1 1 calc R U . . .
 C30 C 0.9356(3) 0.1758(3) 1.04033(18) 0.0370(7) Uani 1 1 d . . . . .
 H30A H 0.893707 0.132151 1.027578 0.055 Uiso 1 1 calc R U . . .
 H30B H 0.880786 0.226546 1.076939 0.055 Uiso 1 1 calc R U . . .
 H30C H 0.996330 0.121362 1.071639 0.055 Uiso 1 1 calc R U . . .
 C33 C 0.7019(3) 0.3305(3) 0.97408(19) 0.0356(7) Uani 1 1 d . . . . .
 H33A H 0.622102 0.376067 0.992134 0.053 Uiso 1 1 calc R U . . .
 H33B H 0.725812 0.268183 1.024691 0.053 Uiso 1 1 calc R U . . .
 H33C H 0.705033 0.296528 0.927868 0.053 Uiso 1 1 calc R U . . .
 C37 C 0.2027(3) 0.8433(3) 0.5223(2) 0.0371(7) Uani 1 1 d . . . . .
 H37A H 0.158825 0.792565 0.570801 0.044 Uiso 1 1 calc R U . . .
 H37B H 0.147443 0.906018 0.488682 0.044 Uiso 1 1 calc R U . . .
 C32 C 0.7888(3) 0.4571(3) 1.01230(18) 0.0354(7) Uani 1 1 d . . . . .
 H32A H 0.837869 0.511502 0.988049 0.053 Uiso 1 1 calc R U . . .
 H32B H 0.821243 0.392285 1.058373 0.053 Uiso 1 1 calc R U . . .
 H32C H 0.709519 0.497345 1.037276 0.053 Uiso 1 1 calc R U . . .
 C42 C 0.5036(3) 0.8068(3) 0.69916(19) 0.0375(7) Uani 1 1 d . . . . .
 H42A H 0.588698 0.773364 0.694888 0.045 Uiso 1 1 calc R U . . .
 H42B H 0.475590 0.764264 0.672653 0.045 Uiso 1 1 calc R U . . .
 C12 C 1.2956(2) 0.3233(3) 0.7410(2) 0.0329(6) Uani 1 1 d . . . . .
 H12A H 1.361350 0.357310 0.726004 0.049 Uiso 1 1 calc R U . . .
 H12B H 1.322716 0.249450 0.724762 0.049 Uiso 1 1 calc R U . . .
 H12C H 1.262973 0.309602 0.804338 0.049 Uiso 1 1 calc R U . . .
 C38 C 0.2688(3) 0.8929(3) 0.5572(2) 0.0408(8) Uani 1 1 d . . . . .
 H38A H 0.228444 0.975329 0.555989 0.049 Uiso 1 1 calc R U . . .
 H38B H 0.274024 0.848936 0.618501 0.049 Uiso 1 1 calc R U . . .
 C17 C 0.7036(3) 0.1267(3) 0.7914(2) 0.0357(7) Uani 1 1 d . . . . .
 H17 H 0.667882 0.064192 0.816836 0.043 Uiso 1 1 calc R U . . .
 C29 C 1.0632(3) 0.3139(3) 0.9736(2) 0.0334(6) Uani 1 1 d . . . . .
 H29A H 1.128081 0.256981 0.999207 0.050 Uiso 1 1 calc R U . . .
 H29B H 1.012659 0.359430 1.015212 0.050 Uiso 1 1 calc R U . . .
 H29C H 1.094113 0.366008 0.918998 0.050 Uiso 1 1 calc R U . . .
 C39 C 0.4230(4) 0.9918(3) 0.7183(2) 0.0489(9) Uani 1 1 d . . . . .
 H39A H 0.362194 1.060919 0.695997 0.059 Uiso 1 1 calc R U . . .
 H39B H 0.480106 1.018027 0.732341 0.059 Uiso 1 1 calc R U . . .
 C41 C 0.4408(5) 0.7969(4) 0.7944(3) 0.0690(14) Uani 1 1 d . . . . .
 H41A H 0.392511 0.741168 0.813671 0.083 Uiso 1 1 calc R U . . .
 H41B H 0.497605 0.769810 0.832691 0.083 Uiso 1 1 calc R U . . .
 C40 C 0.3690(5) 0.9107(4) 0.7985(2) 0.0778(17) Uani 1 1 d . . . . .
 H40 H 0.301868 0.930988 0.842259 0.093 Uiso 1 1 calc R U . . .
 C35 C 0.3974(4) 0.8125(5) 0.4469(4) 0.092(2) Uani 1 1 d . . . . .
 H35 H 0.465957 0.792717 0.404094 0.110 Uiso 1 1 calc R U . . .
 C36 C 0.2953(4) 0.7755(6) 0.4646(4) 0.097(2) Uani 1 1 d . . . . .
 H36 H 0.287671 0.717853 0.443411 0.117 Uiso 1 1 calc R U . . .
 Na1 Na 0.500000 1.000000 0.500000 0.0228(3) Uiso 1 2 d S . P . .
 C44 C 0.4241(5) 0.0522(5) 0.9578(4) 0.0825(15) Uiso 1 1 d . . . . .
 C45 C 0.4970(7) -0.0497(7) 0.9241(5) 0.114(2) Uiso 1 1 d . . . . .
 C43 C 0.4677(8) 0.1058(8) 1.0048(6) 0.137(3) 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 2.0409(18) . ?
 Co1 N5 1.935(2) . ?
 Co1 N1 2.0237(18) . ?
 Co1 N4 1.6781(3) . ?
 Co1 C13 2.458(2) . ?
 N2 C13 1.337(3) . ?
 N2 C14 1.415(3) . ?
 N3 C26 1.271(3) . ?
 N3 C13 1.376(3) . ?
 N5 N6 1.169(3) . ?
 N1 C1 1.414(3) . ?
 N1 C13 1.334(3) . ?
 O1 C38 1.422(3) . ?
 O1 C35 1.415(4) . ?
 O1 Na1 2.393(2) . ?
 N6 N7 1.165(3) . ?
 O2 C42 1.414(4) . ?
 O2 C39 1.420(4) . ?
 O2 Na1 2.381(2) . ?
 C6 C1 1.407(3) . ?
 C6 C5 1.389(3) . ?
 C6 C10 1.518(3) . ?
 C1 C2 1.409(3) . ?
 C26 C27 1.558(3) . ?
 C26 C31 1.540(4) . ?
 C19 C14 1.410(3) . ?
 C19 C23 1.511(4) . ?
 C19 C18 1.398(3) . ?
 N7 Na1 2.471(2) . ?
 C2 C7 1.516(3) . ?
 C2 C3 1.399(3) . ?
 C14 C15 1.409(3) . ?
 C15 C20 1.514(3) . ?
 C15 C16 1.394(3) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.531(4) . ?
 C23 C25 1.534(3) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.382(4) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.377(4) . ?
 C27 C28 1.534(4) . ?
 C27 C30 1.537(4) . ?
 C27 C29 1.543(4) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C34 C31 1.525(4) . ?
 C31 C33 1.540(4) . ?
 C31 C32 1.538(4) . ?
 C7 H7 1.0000 . ?
 C7 C9 1.530(3) . ?
 C7 C8 1.535(4) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C3 H3 0.9500 . ?
 C20 H20 1.0000 . ?
 C20 C21 1.523(4) . ?
 C20 C22 1.538(4) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C18 H18 0.9500 . ?
 C18 C17 1.371(4) . ?
 C10 H10 1.0000 . ?
 C10 C11 1.531(4) . ?
 C10 C12 1.531(4) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.388(4) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.509(4) . ?
 C37 C36 1.481(5) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C41 1.516(4) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C17 H17 0.9500 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C40 1.511(6) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C40 1.428(6) . ?
 C40 H40 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C36 1.416(6) . ?
 C36 H36 0.9500 . ?
 C44 C45 1.478(9) . ?
 C44 C43 1.489(10) . ?
 C44 C43 2.014(11) 2_657 ?
 C45 C43 1.272(10) 2_657 ?

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 C13 32.94(7) . . ?
 N5 Co1 N2 109.51(8) . . ?
 N5 Co1 N1 109.86(8) . . ?
 N5 Co1 C13 114.73(8) . . ?
 N1 Co1 N2 65.77(7) . . ?
 N1 Co1 C13 32.86(7) . . ?
 N4 Co1 N2 117.11(6) . . ?
 N4 Co1 N5 124.21(6) . . ?
 N4 Co1 N1 115.96(6) . . ?
 N4 Co1 C13 121.05(5) . . ?
 C13 N2 Co1 90.95(13) . . ?
 C13 N2 C14 123.94(18) . . ?
 C14 N2 Co1 145.07(15) . . ?
 C26 N3 C13 138.8(2) . . ?
 N6 N5 Co1 143.30(18) . . ?
 C1 N1 Co1 142.52(14) . . ?
 C13 N1 Co1 91.78(13) . . ?
 C13 N1 C1 125.44(18) . . ?
 Co1 N4 Co1 180.0 . 2_766 ?
 C38 O1 Na1 120.06(18) . . ?
 C35 O1 C38 108.6(3) . . ?
 C35 O1 Na1 130.7(2) . . ?
 N7 N6 N5 177.3(3) . . ?
 C42 O2 C39 108.8(2) . . ?
 C42 O2 Na1 124.15(18) . . ?
 C39 O2 Na1 126.26(19) . . ?
 C1 C6 C10 121.2(2) . . ?
 C5 C6 C1 119.0(2) . . ?
 C5 C6 C10 119.4(2) . . ?
 C6 C1 N1 120.8(2) . . ?
 C6 C1 C2 120.1(2) . . ?
 C2 C1 N1 118.8(2) . . ?
 N3 C26 C27 113.2(2) . . ?
 N3 C26 C31 124.6(2) . . ?
 C31 C26 C27 122.2(2) . . ?
 N2 C13 Co1 56.10(11) . . ?
 N2 C13 N3 124.5(2) . . ?
 N3 C13 Co1 169.22(16) . . ?
 N1 C13 Co1 55.37(11) . . ?
 N1 C13 N2 111.40(18) . . ?
 N1 C13 N3 123.3(2) . . ?
 C14 C19 C23 121.8(2) . . ?
 C18 C19 C14 118.3(2) . . ?
 C18 C19 C23 119.7(2) . . ?
 N6 N7 Na1 135.9(2) . . ?
 C1 C2 C7 122.1(2) . . ?
 C3 C2 C1 118.5(2) . . ?
 C3 C2 C7 119.2(2) . . ?
 C19 C14 N2 119.3(2) . . ?
 C15 C14 N2 120.2(2) . . ?
 C15 C14 C19 120.3(2) . . ?
 C14 C15 C20 120.2(2) . . ?
 C16 C15 C14 118.6(2) . . ?
 C16 C15 C20 120.7(2) . . ?
 C19 C23 H23 107.7 . . ?
 C19 C23 C24 110.1(2) . . ?
 C19 C23 C25 112.9(2) . . ?
 C24 C23 H23 107.7 . . ?
 C24 C23 C25 110.4(2) . . ?
 C25 C23 H23 107.7 . . ?
 C6 C5 H5 119.3 . . ?
 C4 C5 C6 121.4(2) . . ?
 C4 C5 H5 119.3 . . ?
 C5 C4 H4 120.3 . . ?
 C3 C4 C5 119.5(2) . . ?
 C3 C4 H4 120.3 . . ?
 C28 C27 C26 109.2(2) . . ?
 C28 C27 C30 105.9(2) . . ?
 C28 C27 C29 109.0(2) . . ?
 C30 C27 C26 115.6(2) . . ?
 C30 C27 C29 109.5(2) . . ?
 C29 C27 C26 107.5(2) . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 C34 C31 C26 110.60(19) . . ?
 C34 C31 C33 107.7(2) . . ?
 C34 C31 C32 106.0(2) . . ?
 C33 C31 C26 109.1(2) . . ?
 C32 C31 C26 112.9(2) . . ?
 C32 C31 C33 110.4(2) . . ?
 C2 C7 H7 108.0 . . ?
 C2 C7 C9 109.7(2) . . ?
 C2 C7 C8 112.8(2) . . ?
 C9 C7 H7 108.0 . . ?
 C9 C7 C8 110.1(2) . . ?
 C8 C7 H7 108.0 . . ?
 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 . . ?
 C2 C3 H3 119.3 . . ?
 C4 C3 C2 121.5(2) . . ?
 C4 C3 H3 119.3 . . ?
 C15 C20 H20 108.4 . . ?
 C15 C20 C21 115.3(2) . . ?
 C15 C20 C22 107.4(2) . . ?
 C21 C20 H20 108.4 . . ?
 C21 C20 C22 108.7(2) . . ?
 C22 C20 H20 108.4 . . ?
 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 . . ?
 C19 C18 H18 119.2 . . ?
 C17 C18 C19 121.6(2) . . ?
 C17 C18 H18 119.2 . . ?
 C6 C10 H10 108.2 . . ?
 C6 C10 C11 108.5(2) . . ?
 C6 C10 C12 113.8(2) . . ?
 C11 C10 H10 108.2 . . ?
 C12 C10 H10 108.2 . . ?
 C12 C10 C11 109.8(2) . . ?
 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 . . ?
 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 . . ?
 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 . . ?
 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 . . ?
 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 . . ?
 C15 C16 H16 119.5 . . ?
 C17 C16 C15 121.1(3) . . ?
 C17 C16 H16 119.5 . . ?
 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 . . ?
 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 . . ?
 H37A C37 H37B 109.0 . . ?
 C38 C37 H37A 111.0 . . ?
 C38 C37 H37B 111.0 . . ?
 C36 C37 H37A 111.0 . . ?
 C36 C37 H37B 111.0 . . ?
 C36 C37 C38 103.8(3) . . ?
 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 . . ?
 O2 C42 H42A 110.3 . . ?
 O2 C42 H42B 110.3 . . ?
 O2 C42 C41 107.1(3) . . ?
 H42A C42 H42B 108.5 . . ?
 C41 C42 H42A 110.3 . . ?
 C41 C42 H42B 110.3 . . ?
 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 . . ?
 O1 C38 C37 107.2(2) . . ?
 O1 C38 H38A 110.3 . . ?
 O1 C38 H38B 110.3 . . ?
 C37 C38 H38A 110.3 . . ?
 C37 C38 H38B 110.3 . . ?
 H38A C38 H38B 108.5 . . ?
 C18 C17 C16 119.7(2) . . ?
 C18 C17 H17 120.2 . . ?
 C16 C17 H17 120.2 . . ?
 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 . . ?
 O2 C39 H39A 110.6 . . ?
 O2 C39 H39B 110.6 . . ?
 O2 C39 C40 105.7(3) . . ?
 H39A C39 H39B 108.7 . . ?
 C40 C39 H39A 110.6 . . ?
 C40 C39 H39B 110.6 . . ?
 C42 C41 H41A 110.5 . . ?
 C42 C41 H41B 110.5 . . ?
 H41A C41 H41B 108.7 . . ?
 C40 C41 C42 106.1(3) . . ?
 C40 C41 H41A 110.5 . . ?
 C40 C41 H41B 110.5 . . ?
 C39 C40 H40 127.5 . . ?
 C41 C40 C39 105.0(3) . . ?
 C41 C40 H40 127.5 . . ?
 O1 C35 H35 125.0 . . ?
 O1 C35 C36 110.0(3) . . ?
 C36 C35 H35 125.0 . . ?
 C37 C36 H36 126.3 . . ?
 C35 C36 C37 107.4(3) . . ?
 C35 C36 H36 126.3 . . ?
 O1 Na1 O1 180.0 . 2_676 ?
 O1 Na1 N7 94.49(8) . 2_676 ?
 O1 Na1 N7 85.51(8) 2_676 2_676 ?
 O1 Na1 N7 85.50(8) . . ?
 O1 Na1 N7 94.50(8) 2_676 . ?
 O2 Na1 O1 90.17(9) . 2_676 ?
 O2 Na1 O1 90.17(9) 2_676 . ?
 O2 Na1 O1 89.83(9) . . ?
 O2 Na1 O1 89.83(9) 2_676 2_676 ?
 O2 Na1 O2 180.0 . 2_676 ?
 O2 Na1 N7 89.41(8) 2_676 2_676 ?
 O2 Na1 N7 90.59(8) 2_676 . ?
 O2 Na1 N7 89.41(8) . . ?
 O2 Na1 N7 90.59(8) . 2_676 ?
 N7 Na1 N7 180.0 2_676 . ?
 C45 C44 C43 39.1(4) . 2_657 ?
 C45 C44 C43 122.5(6) . . ?
 C43 C44 C43 93.2(6) . 2_657 ?
 C43 C45 C44 93.9(7) 2_657 . ?
 C44 C43 C44 86.8(6) . 2_657 ?
 C45 C43 C44 47.1(5) 2_657 2_657 ?
 C45 C43 C44 122.5(9) 2_657 . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Co1 N2 C13 N3 -167.0(2) . . . . ?
 Co1 N2 C13 N1 2.97(18) . . . . ?
 Co1 N2 C14 C19 -72.2(3) . . . . ?
 Co1 N2 C14 C15 102.9(3) . . . . ?
 Co1 N1 C1 C6 -98.8(3) . . . . ?
 Co1 N1 C1 C2 75.2(3) . . . . ?
 Co1 N1 C13 N2 -2.99(18) . . . . ?
 Co1 N1 C13 N3 167.09(19) . . . . ?
 N2 C14 C15 C20 -10.5(3) . . . . ?
 N2 C14 C15 C16 177.7(2) . . . . ?
 N3 C26 C27 C28 -26.8(3) . . . . ?
 N3 C26 C27 C30 -146.0(2) . . . . ?
 N3 C26 C27 C29 91.4(3) . . . . ?
 N3 C26 C31 C34 -12.9(3) . . . . ?
 N3 C26 C31 C33 105.4(3) . . . . ?
 N3 C26 C31 C32 -131.5(3) . . . . ?
 N1 C1 C2 C7 -1.1(3) . . . . ?
 N1 C1 C2 C3 -176.64(19) . . . . ?
 O1 C35 C36 C37 10.8(8) . . . . ?
 O2 C42 C41 C40 8.1(5) . . . . ?
 O2 C39 C40 C41 27.7(5) . . . . ?
 C6 C1 C2 C7 172.9(2) . . . . ?
 C6 C1 C2 C3 -2.6(3) . . . . ?
 C6 C5 C4 C3 -0.6(4) . . . . ?
 C1 N1 C13 Co1 -175.2(2) . . . . ?
 C1 N1 C13 N2 -178.2(2) . . . . ?
 C1 N1 C13 N3 -8.1(3) . . . . ?
 C1 C6 C5 C4 -0.5(4) . . . . ?
 C1 C6 C10 C11 89.7(3) . . . . ?
 C1 C6 C10 C12 -147.8(2) . . . . ?
 C1 C2 C7 C9 -102.4(3) . . . . ?
 C1 C2 C7 C8 134.4(2) . . . . ?
 C1 C2 C3 C4 1.5(3) . . . . ?
 C26 N3 C13 Co1 179.1(7) . . . . ?
 C26 N3 C13 N2 -91.5(4) . . . . ?
 C26 N3 C13 N1 99.8(3) . . . . ?
 C13 N2 C14 C19 111.0(3) . . . . ?
 C13 N2 C14 C15 -73.9(3) . . . . ?
 C13 N3 C26 C27 -176.1(3) . . . . ?
 C13 N3 C26 C31 1.9(4) . . . . ?
 C13 N1 C1 C6 73.3(3) . . . . ?
 C13 N1 C1 C2 -112.7(2) . . . . ?
 C19 C14 C15 C20 164.6(2) . . . . ?
 C19 C14 C15 C16 -7.2(4) . . . . ?
 C19 C18 C17 C16 -3.2(5) . . . . ?
 C14 N2 C13 Co1 178.2(2) . . . . ?
 C14 N2 C13 N3 11.2(3) . . . . ?
 C14 N2 C13 N1 -178.9(2) . . . . ?
 C14 C19 C23 C24 98.8(3) . . . . ?
 C14 C19 C23 C25 -137.3(2) . . . . ?
 C14 C19 C18 C17 -0.2(4) . . . . ?
 C14 C15 C20 C21 163.3(2) . . . . ?
 C14 C15 C20 C22 -75.4(3) . . . . ?
 C14 C15 C16 C17 3.8(4) . . . . ?
 C15 C16 C17 C18 1.3(5) . . . . ?
 C23 C19 C14 N2 4.6(3) . . . . ?
 C23 C19 C14 C15 -170.6(2) . . . . ?
 C23 C19 C18 C17 175.9(3) . . . . ?
 C5 C6 C1 N1 176.0(2) . . . . ?
 C5 C6 C1 C2 2.1(3) . . . . ?
 C5 C6 C10 C11 -82.9(3) . . . . ?
 C5 C6 C10 C12 39.6(3) . . . . ?
 C5 C4 C3 C2 0.0(4) . . . . ?
 C27 C26 C31 C34 164.9(2) . . . . ?
 C27 C26 C31 C33 -76.8(3) . . . . ?
 C27 C26 C31 C32 46.3(3) . . . . ?
 C31 C26 C27 C28 155.2(2) . . . . ?
 C31 C26 C27 C30 36.0(3) . . . . ?
 C31 C26 C27 C29 -86.6(3) . . . . ?
 C7 C2 C3 C4 -174.1(2) . . . . ?
 C3 C2 C7 C9 73.0(3) . . . . ?
 C3 C2 C7 C8 -50.1(3) . . . . ?
 C20 C15 C16 C17 -168.0(3) . . . . ?
 C18 C19 C14 N2 -179.4(2) . . . . ?
 C18 C19 C14 C15 5.4(4) . . . . ?
 C18 C19 C23 C24 -77.1(3) . . . . ?
 C18 C19 C23 C25 46.7(3) . . . . ?
 C10 C6 C1 N1 3.4(3) . . . . ?
 C10 C6 C1 C2 -170.5(2) . . . . ?
 C10 C6 C5 C4 172.2(2) . . . . ?
 C16 C15 C20 C21 -25.1(4) . . . . ?
 C16 C15 C20 C22 96.3(3) . . . . ?
 C42 O2 C39 C40 -23.0(4) . . . . ?
 C42 C41 C40 C39 -21.4(6) . . . . ?
 C38 O1 C35 C36 0.1(7) . . . . ?
 C38 C37 C36 C35 -16.6(6) . . . . ?
 C39 O2 C42 C41 9.8(4) . . . . ?
 C35 O1 C38 C37 -10.8(5) . . . . ?
 C36 C37 C38 O1 16.7(5) . . . . ?
 Na1 O1 C38 C37 160.9(2) . . . . ?
 Na1 O1 C35 C36 -170.3(4) . . . . ?
 Na1 O2 C42 C41 -160.4(3) . . . . ?
 Na1 O2 C39 C40 146.9(3) . . . . ?
 C45 C44 C43 C44 -27.5(6) . . . 2_657 ?
 C45 C44 C43 C45 -60.0(13) . . . 2_657 ?
 C43 C44 C45 C43 47.1(11) . . . 2_657 ?
 C43 C44 C43 C44 -0.001(1) 2_657 . . 2_657 ?
 C43 C44 C43 C45 -32.5(8) 2_657 . . 2_657 ?

_olex2_submission_special_instructions  'No special instructions were received'
