 
data_(TrL)CoCl
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C56 H45 Cl Co N2' 
_chemical_formula_weight          840.32

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'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.1504(13)
_cell_length_b                    13.5086(17)
_cell_length_c                    20.683(3)
_cell_angle_alpha                 105.697(3)
_cell_angle_beta                  91.413(3)
_cell_angle_gamma                 96.977(4)
_cell_volume                      2705.1(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     8814
_cell_measurement_theta_min       2.397
_cell_measurement_theta_max       24.93
 
_exptl_crystal_description        plate
_exptl_crystal_colour             green
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.032          
_exptl_crystal_F_000              878
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.10
_exptl_absorpt_coefficient_mu     0.399
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6414
_exptl_absorpt_correction_T_max   0.7452
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             27068
_diffrn_reflns_av_unetI/netI      0.1361
_diffrn_reflns_av_R_equivalents   0.0848
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.214
_diffrn_reflns_theta_max          25.092
_diffrn_reflns_theta_full         25.092
_diffrn_measured_fraction_theta_max   0.985
_diffrn_measured_fraction_theta_full  0.985
_diffrn_reflns_Laue_measured_fraction_max    0.985
_diffrn_reflns_Laue_measured_fraction_full   0.985
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              9458
_reflns_number_gt                 5635
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement        'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_data_reduction         'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_structure_solution     'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material   'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details           
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-H atoms were
 located in difference-Fourier maps, and then refined anisotropically.
;
# start Validation Reply Form
_vrf_PLAT919_TrLCoCl
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: Reflections blocked by the beamstop on D8 Venture
;
# end Validation Reply Form
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1255P)²+5.1981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9458
_refine_ls_number_parameters      526
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1555
_refine_ls_R_factor_gt            0.0948
_refine_ls_wR_factor_ref          0.2621
_refine_ls_wR_factor_gt           0.2318
_refine_ls_goodness_of_fit_ref    1.059
_refine_ls_restrained_S_all       1.059
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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 0.33855(8) 0.62164(7) 0.25659(3) 0.0285(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52630(15) 0.70543(16) 0.23467(8) 0.0464(5) Uani 1 1 d . . . . .
N1 N 0.3612(5) 0.6258(4) 0.3533(2) 0.0238(12) Uani 1 1 d . . . . .
N2 N 0.1811(4) 0.6938(4) 0.2677(2) 0.0225(12) Uani 1 1 d . . . . .
C37 C 0.0820(6) 0.7063(5) 0.2257(3) 0.0282(15) Uani 1 1 d . . . . .
C7 C 0.2478(5) 0.8788(5) 0.4442(3) 0.0188(13) Uani 1 1 d . . . . .
C11 C 0.3364(5) 0.7160(5) 0.4011(2) 0.0203(13) Uani 1 1 d . . . . .
C14 C 0.4397(6) 0.5775(5) 0.3825(2) 0.0237(14) Uani 1 1 d . . . . .
C34 C 0.1786(5) 0.7735(5) 0.3283(3) 0.0225(14) Uani 1 1 d . . . . .
C12 C 0.4041(5) 0.7189(5) 0.4626(3) 0.0235(14) Uani 1 1 d . . . . .
H12 H 0.4037 0.7706 0.5042 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4705(6) 0.6333(5) 0.4511(3) 0.0289(16) Uani 1 1 d . . . . .
H13 H 0.5259 0.6153 0.4826 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0058(6) 0.4929(6) 0.2181(3) 0.0303(12) Uani 1 1 d . . . . .
H52 H 0.0318 0.5411 0.2587 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2551(5) 0.7837(5) 0.3886(3) 0.0217(14) Uani 1 1 d . . . . .
C51 C -0.0055(6) 0.5239(5) 0.1592(3) 0.0303(12) Uani 1 1 d . . . . .
C3 C 0.1669(6) 0.9745(5) 0.5482(3) 0.0297(16) Uani 1 1 d . . . . .
H3 H 0.1101 0.9765 0.5842 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0539(5) 0.6319(5) 0.1553(3) 0.0255(15) Uani 1 1 d . . . . .
C46 C -0.1822(6) 0.6689(6) 0.1369(3) 0.0338(17) Uani 1 1 d . . . . .
H46 H -0.2056 0.6393 0.1724 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0512(6) 0.6743(5) 0.1174(3) 0.0267(15) Uani 1 1 d . . . . .
C40 C 0.2104(6) 0.5483(6) 0.0642(3) 0.0363(18) Uani 1 1 d . . . . .
H40 H 0.1566 0.4831 0.0564 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3139(6) 0.5601(6) 0.0249(3) 0.0383(18) Uani 1 1 d . . . . .
H41 H 0.3316 0.5023 -0.0102 0.046 Uiso 1 1 calc R U . . .
C53 C -0.0590(6) 0.3941(6) 0.2196(3) 0.0377(18) Uani 1 1 d . . . . .
H53 H -0.0565 0.3758 0.2608 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0806(6) 0.8341(5) 0.3210(3) 0.0307(16) Uani 1 1 d . . . . .
H35 H 0.0599 0.8938 0.3535 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7220(6) 0.5645(5) 0.3582(3) 0.0333(16) Uani 1 1 d . . . . .
H23 H 0.6877 0.6125 0.3384 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3029(6) 0.4034(5) 0.4142(3) 0.0300(16) Uani 1 1 d . . . . .
H33 H 0.2918 0.4725 0.4376 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2485(6) 1.0616(5) 0.5481(3) 0.0332(16) Uani 1 1 d . . . . .
C17 C 0.3347(6) 0.4430(6) 0.2421(3) 0.0378(18) Uani 1 1 d . . . . .
H17 H 0.2623 0.4471 0.2705 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6368(6) 0.4832(5) 0.3689(3) 0.0297(15) Uani 1 1 d . . . . .
C36 C 0.0190(6) 0.7910(5) 0.2573(3) 0.0286(15) Uani 1 1 d . . . . .
H36 H -0.0532 0.8149 0.2386 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1629(5) 0.8806(5) 0.4966(3) 0.0214(14) Uani 1 1 d . . . . .
C47 C -0.2788(6) 0.7066(6) 0.1045(3) 0.0388(18) Uani 1 1 d . . . . .
H47 H -0.3676 0.7026 0.1180 0.047 Uiso 1 1 calc R U . . .
C39 C 0.1838(6) 0.6345(6) 0.1171(3) 0.0339(12) Uani 1 1 d . . . . .
C8 C 0.0679(6) 0.7880(5) 0.4987(3) 0.0342(17) Uani 1 1 d . . . . .
H8A H -0.0207 0.7944 0.4815 0.051 Uiso 1 1 calc R U . . .
H8B H 0.0636 0.7838 0.5452 0.051 Uiso 1 1 calc R U . . .
H8C H 0.0983 0.7250 0.4707 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4644(7) 0.4525(6) 0.2698(3) 0.0462(15) Uani 1 1 d . . . . .
C42 C 0.3927(6) 0.6529(6) 0.0347(3) 0.0339(12) Uani 1 1 d . . . . .
H42 H 0.4625 0.6600 0.0058 0.041 Uiso 1 1 calc R U . . .
C56 C -0.0665(6) 0.4484(6) 0.1008(3) 0.0345(18) Uani 1 1 d . . . . .
H56 H -0.0715 0.4663 0.0595 0.041 Uiso 1 1 calc R U . . .
C54 C -0.1149(6) 0.3225(6) 0.1623(3) 0.0368(17) Uani 1 1 d . . . . .
H54 H -0.1507 0.2548 0.1636 0.044 Uiso 1 1 calc R U . . .
C55 C -0.1190(6) 0.3496(6) 0.1026(3) 0.0340(16) Uani 1 1 d . . . . .
H55 H -0.1578 0.3005 0.0626 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4859(6) 0.4743(5) 0.3472(3) 0.0247(14) Uani 1 1 d . . . . .
C27 C 0.6872(7) 0.4195(6) 0.4020(3) 0.0379(18) Uani 1 1 d . . . . .
H27 H 0.6293 0.3659 0.4123 0.045 Uiso 1 1 calc R U . . .
C50 C -0.0210(6) 0.7176(5) 0.0658(3) 0.0342(17) Uani 1 1 d . . . . .
H50 H 0.0673 0.7217 0.0517 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3296(6) 0.9677(5) 0.4430(3) 0.0303(16) Uani 1 1 d . . . . .
C43 C 0.3704(6) 0.7360(6) 0.0866(3) 0.0389(18) Uani 1 1 d . . . . .
H43 H 0.4254 0.8007 0.0942 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2252(7) 0.3226(6) 0.4278(3) 0.0413(18) Uani 1 1 d . . . . .
H32 H 0.1613 0.3361 0.4608 0.050 Uiso 1 1 calc R U . . .
C48 C -0.2454(6) 0.7497(5) 0.0529(3) 0.0365(17) Uani 1 1 d . . . . .
H48 H -0.3112 0.7751 0.0307 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5689(6) 0.4402(5) 0.2258(3) 0.0364(18) Uani 1 1 d . . . . .
H21 H 0.6572 0.4426 0.2431 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5425(7) 0.4244(7) 0.1571(3) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.6135 0.4159 0.1279 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8551(7) 0.5768(6) 0.3758(3) 0.0405(18) Uani 1 1 d . . . . .
H24 H 0.9131 0.6308 0.3660 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3993(6) 0.3863(5) 0.3660(3) 0.0320(16) Uani 1 1 d . . . . .
C26 C 0.8206(7) 0.4323(6) 0.4206(3) 0.0425(19) Uani 1 1 d . . . . .
H26 H 0.8545 0.3863 0.4423 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3300(6) 1.0582(6) 0.4956(4) 0.0411(18) Uani 1 1 d . . . . .
H4 H 0.3879 1.1187 0.4950 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9046(7) 0.5110(6) 0.4077(3) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.9966 0.5202 0.4208 0.054 Uiso 1 1 calc R U . . .
C49 C -0.1177(7) 0.7558(5) 0.0339(3) 0.0369(17) Uani 1 1 d . . . . .
H49 H -0.0945 0.7862 -0.0013 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4118(7) 0.2854(6) 0.3332(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.4756 0.2719 0.3001 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2679(6) 0.7251(6) 0.1276(3) 0.0359(17) Uani 1 1 d . . . . .
H44 H 0.2553 0.7824 0.1643 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3107(8) 0.4274(6) 0.1723(3) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.2226 0.4214 0.1538 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4169(7) 0.4209(6) 0.1310(3) 0.0462(15) Uani 1 1 d . . . . .
H19 H 0.4020 0.4140 0.0843 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2530(7) 1.1600(6) 0.6049(4) 0.056(2) Uani 1 1 d . . . A -1
H1A H 0.1627 1.1693 0.6188 0.084 Uiso 1 1 calc R U . A -1
H1B H 0.2908 1.2194 0.5896 0.084 Uiso 1 1 calc R U . A -1
H1C H 0.3084 1.1551 0.6431 0.084 Uiso 1 1 calc R U . A -1
C31 C 0.2385(8) 0.2209(6) 0.3940(4) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.1836 0.1644 0.4028 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4250(7) 0.9685(6) 0.3862(3) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.4737 0.9084 0.3788 0.071 Uiso 1 1 calc R U . . .
H9B H 0.4882 1.0324 0.3989 0.071 Uiso 1 1 calc R U . . .
H9C H 0.3737 0.9651 0.3447 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3355(8) 0.2043(7) 0.3465(4) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.3481 0.1354 0.3234 0.073 Uiso 1 1 calc R U . . .
 
 
_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 1.958(5) . ?
Co1 N1 1.992(4) . ?
Co1 Cl1 2.2169(19) . ?
Co1 C17 2.345(7) . ?
N1 C14 1.321(7) . ?
N1 C11 1.401(7) . ?
N2 C37 1.368(7) . ?
N2 C34 1.417(7) . ?
C37 C36 1.392(8) . ?
C37 C38 1.527(8) . ?
C7 C6 1.381(8) . ?
C7 C5 1.399(7) . ?
C7 C10 1.485(8) . ?
C11 C10 1.373(8) . ?
C11 C12 1.420(7) . ?
C14 C13 1.421(8) . ?
C14 C15 1.524(8) . ?
C34 C35 1.393(8) . ?
C34 C10 1.418(7) . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C52 C53 1.387(9) . ?
C52 C51 1.391(8) . ?
C52 H52 0.9500 . ?
C51 C56 1.423(9) . ?
C51 C38 1.533(9) . ?
C3 C2 1.355(9) . ?
C3 C5 1.415(8) . ?
C3 H3 0.9500 . ?
C38 C39 1.556(8) . ?
C38 C45 1.559(8) . ?
C46 C47 1.394(8) . ?
C46 C45 1.398(8) . ?
C46 H46 0.9500 . ?
C45 C50 1.373(8) . ?
C40 C41 1.365(8) . ?
C40 C39 1.423(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.365(9) . ?
C41 H41 0.9500 . ?
C53 C54 1.369(9) . ?
C53 H53 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C23 C24 1.368(9) . ?
C23 C22 1.383(9) . ?
C23 H23 0.9500 . ?
C33 C32 1.365(9) . ?
C33 C28 1.408(8) . ?
C33 H33 0.9500 . ?
C2 C4 1.376(9) . ?
C2 C1 1.512(9) . ?
C17 C16 1.400(9) . ?
C17 C18 1.411(8) . ?
C17 H17 0.9500 . ?
C22 C27 1.371(9) . ?
C22 C15 1.566(8) . ?
C36 H36 0.9500 . ?
C5 C8 1.496(9) . ?
C47 C48 1.377(9) . ?
C47 H47 0.9500 . ?
C39 C44 1.366(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 C21 1.409(8) . ?
C16 C15 1.552(8) . ?
C42 C43 1.373(9) . ?
C42 H42 0.9500 . ?
C56 C55 1.386(9) . ?
C56 H56 0.9500 . ?
C54 C55 1.382(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C15 C28 1.533(9) . ?
C27 C26 1.375(9) . ?
C27 H27 0.9500 . ?
C50 C49 1.393(9) . ?
C50 H50 0.9500 . ?
C6 C4 1.399(9) . ?
C6 C9 1.543(8) . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C32 C31 1.387(10) . ?
C32 H32 0.9500 . ?
C48 C49 1.364(9) . ?
C48 H48 0.9500 . ?
C21 C20 1.394(8) . ?
C21 H21 0.9500 . ?
C20 C19 1.363(9) . ?
C20 H20 0.9500 . ?
C24 C25 1.374(10) . ?
C24 H24 0.9500 . ?
C28 C29 1.370(9) . ?
C26 C25 1.368(10) . ?
C26 H26 0.9500 . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C49 H49 0.9500 . ?
C29 C30 1.358(10) . ?
C29 H29 0.9500 . ?
C44 H44 0.9500 . ?
C18 C19 1.389(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 C30 1.403(10) . ?
C31 H31 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30 0.9500 . ?
 
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 94.77(18) . . ?
N2 Co1 Cl1 117.89(16) . . ?
N1 Co1 Cl1 105.05(15) . . ?
N2 Co1 C17 124.6(2) . . ?
N1 Co1 C17 82.2(2) . . ?
Cl1 Co1 C17 116.21(17) . . ?
C14 N1 C11 108.1(4) . . ?
C14 N1 Co1 129.4(3) . . ?
C11 N1 Co1 117.5(4) . . ?
C37 N2 C34 105.7(5) . . ?
C37 N2 Co1 135.7(4) . . ?
C34 N2 Co1 116.6(3) . . ?
N2 C37 C36 110.4(5) . . ?
N2 C37 C38 120.2(5) . . ?
C36 C37 C38 129.4(5) . . ?
C6 C7 C5 119.9(5) . . ?
C6 C7 C10 117.5(5) . . ?
C5 C7 C10 122.6(5) . . ?
C10 C11 N1 123.9(5) . . ?
C10 C11 C12 128.6(5) . . ?
N1 C11 C12 107.4(5) . . ?
N1 C14 C13 110.6(5) . . ?
N1 C14 C15 123.8(5) . . ?
C13 C14 C15 125.5(5) . . ?
C35 C34 N2 109.1(5) . . ?
C35 C34 C10 125.4(5) . . ?
N2 C34 C10 125.2(5) . . ?
C13 C12 C11 107.6(5) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 106.3(5) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
C53 C52 C51 122.3(6) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C11 C10 C34 127.3(5) . . ?
C11 C10 C7 116.3(5) . . ?
C34 C10 C7 116.4(5) . . ?
C52 C51 C56 115.6(6) . . ?
C52 C51 C38 123.9(5) . . ?
C56 C51 C38 120.5(5) . . ?
C2 C3 C5 122.5(5) . . ?
C2 C3 H3 118.7 . . ?
C5 C3 H3 118.7 . . ?
C37 C38 C51 110.6(5) . . ?
C37 C38 C39 108.2(5) . . ?
C51 C38 C39 114.8(5) . . ?
C37 C38 C45 107.8(5) . . ?
C51 C38 C45 107.9(5) . . ?
C39 C38 C45 107.2(5) . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C50 C45 C46 118.1(5) . . ?
C50 C45 C38 123.0(5) . . ?
C46 C45 C38 118.8(5) . . ?
C41 C40 C39 119.4(7) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C54 C53 C52 120.7(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C36 C35 C34 107.1(5) . . ?
C36 C35 H35 126.4 . . ?
C34 C35 H35 126.4 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C32 C33 C28 121.2(7) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C3 C2 C4 118.4(6) . . ?
C3 C2 C1 121.3(6) . . ?
C4 C2 C1 120.4(6) . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 Co1 94.3(5) . . ?
C18 C17 Co1 88.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
Co1 C17 H17 87.1 . . ?
C27 C22 C23 118.3(6) . . ?
C27 C22 C15 123.7(6) . . ?
C23 C22 C15 117.9(5) . . ?
C35 C36 C37 107.7(5) . . ?
C35 C36 H36 126.2 . . ?
C37 C36 H36 126.2 . . ?
C7 C5 C3 118.0(6) . . ?
C7 C5 C8 122.1(5) . . ?
C3 C5 C8 119.9(5) . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C44 C39 C40 117.6(6) . . ?
C44 C39 C38 120.1(6) . . ?
C40 C39 C38 121.8(6) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C16 C21 118.3(5) . . ?
C17 C16 C15 118.5(5) . . ?
C21 C16 C15 123.2(6) . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C55 C56 C51 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C53 C54 C55 119.5(7) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.1(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C14 C15 C28 109.2(5) . . ?
C14 C15 C16 110.0(5) . . ?
C28 C15 C16 106.1(5) . . ?
C14 C15 C22 106.8(5) . . ?
C28 C15 C22 113.4(5) . . ?
C16 C15 C22 111.2(5) . . ?
C22 C27 C26 120.9(7) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C45 C50 C49 121.1(6) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C7 C6 C4 119.6(6) . . ?
C7 C6 C9 121.4(5) . . ?
C4 C6 C9 119.0(6) . . ?
C42 C43 C44 119.7(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C20 C21 C16 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C23 C24 C25 119.9(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C29 C28 C33 117.5(6) . . ?
C29 C28 C15 119.2(6) . . ?
C33 C28 C15 123.2(6) . . ?
C25 C26 C27 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C2 C4 C6 121.6(6) . . ?
C2 C4 H4 119.2 . . ?
C6 C4 H4 119.2 . . ?
C26 C25 C24 119.6(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C48 C49 C50 120.3(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C30 C29 C28 121.9(7) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C39 C44 C43 122.0(6) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C31 C30 117.9(7) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C30 C31 120.9(8) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
 
_refine_diff_density_max    1.440
_refine_diff_density_min   -0.820
_refine_diff_density_rms    0.107




#===END

 
data_(TrL)Co
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C68 H57 Co N2' 
_chemical_formula_weight          961.08

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    16.870(3)
_cell_length_b                    16.390(3)
_cell_length_c                    18.057(3)
_cell_angle_alpha                 90
_cell_angle_beta                  92.266(4)
_cell_angle_gamma                 90
_cell_volume                      4988.8(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     2616
_cell_measurement_theta_min       2.49
_cell_measurement_theta_max       22.20
 
_exptl_crystal_description        block
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.280          
_exptl_crystal_F_000              2024
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.250
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.150
_exptl_absorpt_coefficient_mu     0.390
_shelx_estimated_absorpt_T_min    0.909
_shelx_estimated_absorpt_T_max    0.944
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6679
_exptl_absorpt_correction_T_max   0.7452
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             29814
_diffrn_reflns_av_unetI/netI      0.1168
_diffrn_reflns_av_R_equivalents   0.1110
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.208
_diffrn_reflns_theta_max          25.116
_diffrn_reflns_theta_full         25.116
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              8840
_reflns_number_gt                 5312
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement        'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_data_reduction         'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_structure_solution     'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material   'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details           
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-H atoms were
 located in difference-Fourier maps, and then refined anisotropically.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+1.4897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8840
_refine_ls_number_parameters      643
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1212
_refine_ls_R_factor_gt            0.0585
_refine_ls_wR_factor_ref          0.1278
_refine_ls_wR_factor_gt           0.1086
_refine_ls_goodness_of_fit_ref    1.005
_refine_ls_restrained_S_all       1.005
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.67876(3) 0.22353(3) 0.34067(3) 0.01717(14) Uani 1 1 d . . . . .
N1 N 0.59651(16) 0.31877(17) 0.33945(15) 0.0121(7) Uani 1 1 d . . . . .
N2 N 0.74550(16) 0.27976(18) 0.42079(14) 0.0133(7) Uani 1 1 d . . . . .
C34 C 0.6147(2) 0.3937(2) 0.37585(18) 0.0133(8) Uani 1 1 d . . . . .
C39 C 0.5132(2) 0.2531(2) 0.18622(18) 0.0134(8) Uani 1 1 d . . . . .
C10 C 0.6836(2) 0.4141(2) 0.41980(17) 0.0114(8) Uani 1 1 d . . . . .
C5 C 0.7228(2) 0.5585(2) 0.39435(18) 0.0134(8) Uani 1 1 d . . . . .
C14 C 0.8089(2) 0.2453(2) 0.45440(18) 0.0141(8) Uani 1 1 d . . . . .
C20 C 0.6363(2) 0.0976(2) 0.32714(19) 0.0177(9) Uani 1 1 d . . . . .
H20 H 0.5856 0.0756 0.3365 0.021 Uiso 1 1 calc R U . . .
C40 C 0.4713(2) 0.2111(2) 0.12952(18) 0.0163(8) Uani 1 1 d . . . . .
H40 H 0.4208 0.1884 0.1390 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6931(2) 0.5012(2) 0.44391(18) 0.0127(8) Uani 1 1 d . . . . .
C37 C 0.5217(2) 0.3295(2) 0.30878(18) 0.0141(8) Uani 1 1 d . . . . .
C27 C 0.9573(2) 0.0760(2) 0.42068(18) 0.0147(8) Uani 1 1 d . . . . .
H27 H 0.9325 0.0294 0.4409 0.018 Uiso 1 1 calc R U . . .
C50 C 0.4517(2) 0.1088(2) 0.27586(19) 0.0145(8) Uani 1 1 d . . . . .
H50 H 0.4500 0.1037 0.2234 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7717(2) 0.1325(2) 0.37204(19) 0.0149(8) Uani 1 1 d . . . . .
C44 C 0.5842(2) 0.2890(2) 0.16815(18) 0.0155(8) Uani 1 1 d . . . . .
H44 H 0.6133 0.3197 0.2047 0.019 Uiso 1 1 calc R U . . .
C35 C 0.5501(2) 0.4473(2) 0.36637(18) 0.0147(8) Uani 1 1 d . . . . .
H35 H 0.5471 0.5015 0.3849 0.018 Uiso 1 1 calc R U . . .
C11 C 0.7440(2) 0.3607(2) 0.44298(18) 0.0123(8) Uani 1 1 d . . . . .
C21 C 0.6943(2) 0.1041(2) 0.38542(19) 0.0160(8) Uani 1 1 d . . . . .
H21 H 0.6811 0.0892 0.4343 0.019 Uiso 1 1 calc R U . . .
C23 C 0.9547(2) 0.2166(2) 0.38588(18) 0.0170(8) Uani 1 1 d . . . . .
H23 H 0.9279 0.2674 0.3817 0.020 Uiso 1 1 calc R U . . .
C28 C 0.8132(2) 0.1017(2) 0.50587(18) 0.0136(8) Uani 1 1 d . . . . .
C29 C 0.7954(2) 0.0187(2) 0.4960(2) 0.0169(9) Uani 1 1 d . . . . .
H29 H 0.7988 -0.0047 0.4481 0.020 Uiso 1 1 calc R U . . .
C51 C 0.3896(2) 0.2969(2) 0.24516(18) 0.0145(8) Uani 1 1 d . . . . .
C26 C 1.0346(2) 0.0701(2) 0.39666(19) 0.0182(9) Uani 1 1 d . . . . .
H26 H 1.0619 0.0194 0.4003 0.022 Uiso 1 1 calc R U . . .
C43 C 0.6140(2) 0.2811(2) 0.09800(19) 0.0200(9) Uani 1 1 d . . . . .
H43 H 0.6627 0.3066 0.0870 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9156(2) 0.1501(2) 0.41541(17) 0.0123(8) Uani 1 1 d . . . . .
C15 C 0.8289(2) 0.1564(2) 0.43827(18) 0.0132(8) Uani 1 1 d . . . . .
C46 C 0.4703(2) 0.1894(2) 0.38551(19) 0.0192(9) Uani 1 1 d . . . . .
H46 H 0.4810 0.2402 0.4092 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8504(2) 0.3039(2) 0.50024(19) 0.0168(9) Uani 1 1 d . . . . .
H13 H 0.8969 0.2942 0.5305 0.020 Uiso 1 1 calc R U . . .
C33 C 0.8139(2) 0.1314(2) 0.57769(19) 0.0187(9) Uani 1 1 d . . . . .
H33 H 0.8292 0.1864 0.5867 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7326(2) 0.6391(2) 0.41702(19) 0.0166(8) Uani 1 1 d . . . . .
H3 H 0.7529 0.6778 0.3835 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7134(2) 0.6644(2) 0.48783(19) 0.0177(9) Uani 1 1 d . . . . .
C12 C 0.8112(2) 0.3754(2) 0.49239(19) 0.0161(8) Uani 1 1 d . . . . .
H12 H 0.8253 0.4258 0.5152 0.019 Uiso 1 1 calc R U . . .
C4 C 0.6856(2) 0.6071(2) 0.53629(19) 0.0173(9) Uani 1 1 d . . . . .
H4 H 0.6734 0.6236 0.5850 0.021 Uiso 1 1 calc R U . . .
C36 C 0.4921(2) 0.4071(2) 0.32558(18) 0.0164(8) Uani 1 1 d . . . . .
H36 H 0.4412 0.4279 0.3113 0.020 Uiso 1 1 calc R U . . .
C41 C 0.5018(2) 0.2019(2) 0.06018(19) 0.0189(9) Uani 1 1 d . . . . .
H41 H 0.4731 0.1714 0.0233 0.023 Uiso 1 1 calc R U . . .
C42 C 0.5732(2) 0.2365(2) 0.04407(19) 0.0201(9) Uani 1 1 d . . . . .
H42 H 0.5942 0.2297 -0.0036 0.024 Uiso 1 1 calc R U . . .
C24 C 1.0314(2) 0.2109(2) 0.36251(19) 0.0192(9) Uani 1 1 d . . . . .
H24 H 1.0565 0.2577 0.3430 0.023 Uiso 1 1 calc R U . . .
C38 C 0.4757(2) 0.2643(2) 0.26274(18) 0.0138(8) Uani 1 1 d . . . . .
C6 C 0.6748(2) 0.5258(2) 0.51599(19) 0.0159(8) Uani 1 1 d . . . . .
C45 C 0.4682(2) 0.1852(2) 0.30815(19) 0.0148(8) Uani 1 1 d . . . . .
C17 C 0.7868(2) 0.1600(2) 0.3008(2) 0.0218(9) Uani 1 1 d . . . . .
H17 H 0.8381 0.1801 0.2907 0.026 Uiso 1 1 calc R U . . .
C49 C 0.4376(2) 0.0407(2) 0.3192(2) 0.0200(9) Uani 1 1 d . . . . .
H49 H 0.4261 -0.0102 0.2960 0.024 Uiso 1 1 calc R U . . .
C25 C 1.0720(2) 0.1376(2) 0.36735(19) 0.0196(9) Uani 1 1 d . . . . .
H25 H 1.1247 0.1336 0.3509 0.024 Uiso 1 1 calc R U . . .
C30 C 0.7731(2) -0.0301(2) 0.5545(2) 0.0217(9) Uani 1 1 d . . . . .
H30 H 0.7598 -0.0857 0.5461 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7929(2) 0.0828(2) 0.6371(2) 0.0232(9) Uani 1 1 d . . . . .
H32 H 0.7940 0.1049 0.6858 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7704(2) 0.0029(3) 0.6254(2) 0.0266(10) Uani 1 1 d . . . . .
H31 H 0.7532 -0.0294 0.6653 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7273(2) 0.1583(2) 0.2433(2) 0.0244(10) Uani 1 1 d . . . . .
H18 H 0.7374 0.1807 0.1960 0.029 Uiso 1 1 calc R U . . .
C56 C 0.3234(2) 0.2655(2) 0.27870(19) 0.0209(9) Uani 1 1 d . . . . .
H56 H 0.3299 0.2235 0.3148 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7452(2) 0.5349(2) 0.31734(18) 0.0199(9) Uani 1 1 d . . . . .
H8A H 0.7698 0.4807 0.3186 0.030 Uiso 1 1 calc R U . . .
H8B H 0.7829 0.5748 0.2988 0.030 Uiso 1 1 calc R U . . .
H8C H 0.6976 0.5338 0.2845 0.030 Uiso 1 1 calc R U . . .
C52 C 0.3777(2) 0.3586(2) 0.1933(2) 0.0228(9) Uani 1 1 d . . . . .
H52 H 0.4219 0.3818 0.1700 0.027 Uiso 1 1 calc R U . . .
C47 C 0.4570(2) 0.1205(2) 0.4287(2) 0.0231(9) Uani 1 1 d . . . . .
H47 H 0.4594 0.1249 0.4812 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6531(2) 0.1234(2) 0.2564(2) 0.0237(10) Uani 1 1 d . . . . .
H19 H 0.6146 0.1175 0.2169 0.028 Uiso 1 1 calc R U . . .
C54 C 0.2367(2) 0.3552(3) 0.2083(2) 0.0332(11) Uani 1 1 d . . . . .
H54 H 0.1851 0.3749 0.1954 0.040 Uiso 1 1 calc R U . . .
C66 C 1.0969(3) 0.4399(2) 0.4090(2) 0.0311(11) Uani 1 1 d . . . . .
H66 H 1.1340 0.4275 0.4483 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4402(2) 0.0460(2) 0.3959(2) 0.0232(9) Uani 1 1 d . . . . .
H48 H 0.4307 -0.0007 0.4253 0.028 Uiso 1 1 calc R U . . .
C55 C 0.2473(2) 0.2949(3) 0.2599(2) 0.0289(10) Uani 1 1 d . . . . .
H55 H 0.2026 0.2728 0.2833 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3020(2) 0.3868(3) 0.1753(2) 0.0310(11) Uani 1 1 d . . . . .
H53 H 0.2951 0.4287 0.1393 0.037 Uiso 1 1 calc R U . . .
C64 C 0.9628(3) 0.4451(2) 0.3610(2) 0.0296(10) Uani 1 1 d . . . . .
H64 H 0.9077 0.4367 0.3675 0.036 Uiso 1 1 calc R U . . .
C65 C 1.0177(3) 0.4269(2) 0.4180(2) 0.0287(10) Uani 1 1 d . . . . .
H65 H 1.0002 0.4055 0.4634 0.034 Uiso 1 1 calc R U . . .
C58 C 1.0191(2) 0.3381(3) 0.1294(2) 0.0299(10) Uani 1 1 d . . . . .
H58 H 1.0095 0.3948 0.1357 0.036 Uiso 1 1 calc R U . . .
C59 C 1.0605(2) 0.3110(3) 0.0695(2) 0.0288(10) Uani 1 1 d . . . . .
H59 H 1.0788 0.3489 0.0343 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6433(2) 0.4655(2) 0.5710(2) 0.0243(10) Uani 1 1 d . . . . .
H9A H 0.5881 0.4519 0.5569 0.037 Uiso 1 1 calc R U . . .
H9B H 0.6457 0.4896 0.6207 0.037 Uiso 1 1 calc R U . . .
H9C H 0.6756 0.4158 0.5710 0.037 Uiso 1 1 calc R U . . .
C61 C 1.0481(3) 0.1732(3) 0.1117(2) 0.0322(11) Uani 1 1 d . . . . .
H61 H 1.0581 0.1166 0.1055 0.039 Uiso 1 1 calc R U . . .
C60 C 1.0752(2) 0.2289(3) 0.0610(2) 0.0285(10) Uani 1 1 d . . . . .
H60 H 1.1040 0.2105 0.0201 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7246(2) 0.7526(2) 0.5108(2) 0.0250(10) Uani 1 1 d . . . . .
H1A H 0.7641 0.7559 0.5520 0.037 Uiso 1 1 calc R U . . .
H1B H 0.6740 0.7747 0.5267 0.037 Uiso 1 1 calc R U . . .
H1C H 0.7428 0.7844 0.4688 0.037 Uiso 1 1 calc R U . . .
C67 C 1.1234(3) 0.4711(3) 0.3429(2) 0.0364(11) Uani 1 1 d . . . . .
H67 H 1.1783 0.4802 0.3366 0.044 Uiso 1 1 calc R U . . .
C63 C 0.9887(3) 0.4754(3) 0.2946(2) 0.0347(11) Uani 1 1 d . . . . .
H63 H 0.9516 0.4870 0.2551 0.042 Uiso 1 1 calc R U . . .
C68 C 1.0683(3) 0.4888(3) 0.2860(2) 0.0363(11) Uani 1 1 d . . . . .
H68 H 1.0858 0.5103 0.2406 0.044 Uiso 1 1 calc R U . . .
C62 C 1.0065(3) 0.2002(3) 0.1714(2) 0.0363(11) Uani 1 1 d . . . . .
H62 H 0.9880 0.1622 0.2065 0.044 Uiso 1 1 calc R U . . .
C57 C 0.9917(3) 0.2828(3) 0.1799(2) 0.0347(11) Uani 1 1 d . . . . .
H57 H 0.9627 0.3014 0.2207 0.042 Uiso 1 1 calc R U . . .
 
 
_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 2.020(3) . ?
Co1 N1 2.088(3) . ?
Co1 C21 2.130(4) . ?
Co1 C20 2.195(4) . ?
Co1 C16 2.221(3) . ?
Co1 C18 2.241(4) . ?
Co1 C17 2.243(4) . ?
Co1 C19 2.268(4) . ?
N1 C37 1.369(4) . ?
N1 C34 1.421(4) . ?
N2 C14 1.335(4) . ?
N2 C11 1.386(4) . ?
C34 C35 1.406(5) . ?
C34 C10 1.421(5) . ?
C39 C44 1.385(5) . ?
C39 C40 1.403(5) . ?
C39 C38 1.553(5) . ?
C10 C11 1.394(5) . ?
C10 C7 1.500(5) . ?
C5 C3 1.391(5) . ?
C5 C7 1.403(5) . ?
C5 C8 1.506(5) . ?
C14 C13 1.432(5) . ?
C14 C15 1.526(5) . ?
C20 C19 1.385(5) . ?
C20 C21 1.412(5) . ?
C20 H20 0.9500 . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C7 C6 1.408(5) . ?
C37 C36 1.405(5) . ?
C37 C38 1.544(5) . ?
C27 C26 1.394(5) . ?
C27 C22 1.405(5) . ?
C27 H27 0.9500 . ?
C50 C49 1.390(5) . ?
C50 C45 1.404(5) . ?
C50 H50 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C21 1.416(5) . ?
C16 C15 1.557(5) . ?
C44 C43 1.387(5) . ?
C44 H44 0.9500 . ?
C35 C36 1.370(5) . ?
C35 H35 0.9500 . ?
C11 C12 1.435(5) . ?
C21 H21 0.9500 . ?
C23 C24 1.379(5) . ?
C23 C22 1.392(5) . ?
C23 H23 0.9500 . ?
C28 C33 1.385(5) . ?
C28 C29 1.402(5) . ?
C28 C15 1.546(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C51 C52 1.387(5) . ?
C51 C56 1.389(5) . ?
C51 C38 1.569(5) . ?
C26 C25 1.390(5) . ?
C26 H26 0.9500 . ?
C43 C42 1.380(5) . ?
C43 H43 0.9500 . ?
C22 C15 1.538(5) . ?
C46 C47 1.395(5) . ?
C46 C45 1.398(5) . ?
C46 H46 0.9500 . ?
C13 C12 1.352(5) . ?
C13 H13 0.9500 . ?
C33 C32 1.393(5) . ?
C33 H33 0.9500 . ?
C3 C2 1.394(5) . ?
C3 H3 0.9500 . ?
C2 C4 1.378(5) . ?
C2 C1 1.515(5) . ?
C12 H12 0.9500 . ?
C4 C6 1.392(5) . ?
C4 H4 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.372(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C38 C45 1.542(5) . ?
C6 C9 1.513(5) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9500 . ?
C49 C48 1.386(5) . ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C32 C31 1.377(5) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C18 C19 1.404(5) . ?
C18 H18 0.9500 . ?
C56 C55 1.402(5) . ?
C56 H56 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47 0.9500 . ?
C19 H19 0.9500 . ?
C54 C55 1.364(6) . ?
C54 C53 1.375(6) . ?
C54 H54 0.9500 . ?
C66 C65 1.369(6) . ?
C66 C67 1.389(6) . ?
C66 H66 0.9500 . ?
C48 H48 0.9500 . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C64 C63 1.385(6) . ?
C64 C65 1.389(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C58 C57 1.378(6) . ?
C58 C59 1.385(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(5) . ?
C59 H59 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C61 C62 1.383(6) . ?
C61 C60 1.383(6) . ?
C61 H61 0.9500 . ?
C60 H60 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C67 C68 1.388(6) . ?
C67 H67 0.9500 . ?
C63 C68 1.375(6) . ?
C63 H63 0.9500 . ?
C68 H68 0.9500 . ?
C62 C57 1.387(6) . ?
C62 H62 0.9500 . ?
C57 H57 0.9500 . ?
 
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 91.02(11) . . ?
N2 Co1 C21 95.22(12) . . ?
N1 Co1 C21 139.69(13) . . ?
N2 Co1 C20 132.75(12) . . ?
N1 Co1 C20 119.20(13) . . ?
C21 Co1 C20 38.08(13) . . ?
N2 Co1 C16 75.88(12) . . ?
N1 Co1 C16 165.19(11) . . ?
C21 Co1 C16 37.93(13) . . ?
C20 Co1 C16 67.72(13) . . ?
N2 Co1 C18 124.71(13) . . ?
N1 Co1 C18 127.71(12) . . ?
C21 Co1 C18 79.40(14) . . ?
C20 Co1 C18 65.90(14) . . ?
C16 Co1 C18 66.65(13) . . ?
N2 Co1 C17 90.27(12) . . ?
N1 Co1 C17 153.13(13) . . ?
C21 Co1 C17 66.79(14) . . ?
C20 Co1 C17 78.08(14) . . ?
C16 Co1 C17 36.44(13) . . ?
C18 Co1 C17 36.84(13) . . ?
N2 Co1 C19 153.72(13) . . ?
N1 Co1 C19 115.15(12) . . ?
C21 Co1 C19 66.85(13) . . ?
C20 Co1 C19 36.12(13) . . ?
C16 Co1 C19 78.40(13) . . ?
C18 Co1 C19 36.28(14) . . ?
C17 Co1 C19 65.44(13) . . ?
C37 N1 C34 104.8(3) . . ?
C37 N1 Co1 134.6(2) . . ?
C34 N1 Co1 120.7(2) . . ?
C14 N2 C11 107.3(3) . . ?
C14 N2 Co1 123.1(2) . . ?
C11 N2 Co1 128.9(2) . . ?
C35 C34 N1 109.4(3) . . ?
C35 C34 C10 122.3(3) . . ?
N1 C34 C10 128.2(3) . . ?
C44 C39 C40 117.0(3) . . ?
C44 C39 C38 123.1(3) . . ?
C40 C39 C38 119.7(3) . . ?
C11 C10 C34 126.3(3) . . ?
C11 C10 C7 116.3(3) . . ?
C34 C10 C7 117.5(3) . . ?
C3 C5 C7 119.3(3) . . ?
C3 C5 C8 119.0(3) . . ?
C7 C5 C8 121.7(3) . . ?
N2 C14 C13 110.1(3) . . ?
N2 C14 C15 119.8(3) . . ?
C13 C14 C15 130.1(3) . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 Co1 74.8(2) . . ?
C21 C20 Co1 68.5(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
Co1 C20 H20 129.1 . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C5 C7 C6 119.6(3) . . ?
C5 C7 C10 119.3(3) . . ?
C6 C7 C10 121.1(3) . . ?
N1 C37 C36 111.1(3) . . ?
N1 C37 C38 124.4(3) . . ?
C36 C37 C38 124.6(3) . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C49 C50 C45 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C17 C16 C21 117.8(3) . . ?
C17 C16 C15 119.8(3) . . ?
C21 C16 C15 120.0(3) . . ?
C17 C16 Co1 72.6(2) . . ?
C21 C16 Co1 67.53(19) . . ?
C15 C16 Co1 115.9(2) . . ?
C39 C44 C43 121.5(3) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C36 C35 C34 107.4(3) . . ?
C36 C35 H35 126.3 . . ?
C34 C35 H35 126.3 . . ?
N2 C11 C10 122.4(3) . . ?
N2 C11 C12 108.5(3) . . ?
C10 C11 C12 129.1(3) . . ?
C20 C21 C16 120.9(3) . . ?
C20 C21 Co1 73.5(2) . . ?
C16 C21 Co1 74.5(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
Co1 C21 H21 124.0 . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C33 C28 C29 117.0(3) . . ?
C33 C28 C15 122.7(3) . . ?
C29 C28 C15 120.3(3) . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C52 C51 C56 117.9(3) . . ?
C52 C51 C38 119.5(3) . . ?
C56 C51 C38 122.6(3) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C23 C22 C27 117.3(3) . . ?
C23 C22 C15 121.4(3) . . ?
C27 C22 C15 121.3(3) . . ?
C14 C15 C22 109.6(3) . . ?
C14 C15 C28 110.9(3) . . ?
C22 C15 C28 111.5(3) . . ?
C14 C15 C16 104.6(3) . . ?
C22 C15 C16 110.1(3) . . ?
C28 C15 C16 109.9(3) . . ?
C47 C46 C45 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C12 C13 C14 107.1(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
C28 C33 C32 121.8(4) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C5 C3 C2 121.5(3) . . ?
C5 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C4 C2 C3 118.5(3) . . ?
C4 C2 C1 121.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C13 C12 C11 106.9(3) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C2 C4 C6 121.9(3) . . ?
C2 C4 H4 119.0 . . ?
C6 C4 H4 119.0 . . ?
C35 C36 C37 107.4(3) . . ?
C35 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C45 C38 C37 110.2(3) . . ?
C45 C38 C39 114.7(3) . . ?
C37 C38 C39 110.3(3) . . ?
C45 C38 C51 107.4(3) . . ?
C37 C38 C51 108.4(3) . . ?
C39 C38 C51 105.5(3) . . ?
C4 C6 C7 119.1(3) . . ?
C4 C6 C9 119.9(3) . . ?
C7 C6 C9 121.0(3) . . ?
C46 C45 C50 117.1(3) . . ?
C46 C45 C38 119.4(3) . . ?
C50 C45 C38 123.2(3) . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 Co1 70.9(2) . . ?
C18 C17 Co1 71.5(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
Co1 C17 H17 131.1 . . ?
C48 C49 C50 120.8(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C24 C25 C26 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 Co1 72.9(2) . . ?
C17 C18 Co1 71.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
Co1 C18 H18 127.2 . . ?
C51 C56 C55 120.7(4) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C53 C52 C51 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 Co1 69.0(2) . . ?
C18 C19 Co1 70.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
Co1 C19 H19 133.2 . . ?
C55 C54 C53 119.0(4) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C65 C66 C67 120.5(4) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C47 C48 C49 118.8(4) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C54 C55 C56 120.5(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.3(4) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C59 C60 C61 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C68 C67 C66 119.0(4) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C68 C63 C64 119.9(4) . . ?
C68 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C68 C67 120.7(4) . . ?
C63 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C61 C62 C57 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
C58 C57 C62 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C62 C57 H57 119.9 . . ?
 
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
C37 N1 C34 C35 0.3(4) . . . . ?
Co1 N1 C34 C35 179.6(2) . . . . ?
C37 N1 C34 C10 176.5(3) . . . . ?
Co1 N1 C34 C10 -4.1(5) . . . . ?
C35 C34 C10 C11 168.0(3) . . . . ?
N1 C34 C10 C11 -7.8(6) . . . . ?
C35 C34 C10 C7 -12.0(5) . . . . ?
N1 C34 C10 C7 172.2(3) . . . . ?
C11 N2 C14 C13 0.3(4) . . . . ?
Co1 N2 C14 C13 171.5(2) . . . . ?
C11 N2 C14 C15 -177.3(3) . . . . ?
Co1 N2 C14 C15 -6.2(4) . . . . ?
C44 C39 C40 C41 3.7(5) . . . . ?
C38 C39 C40 C41 178.2(3) . . . . ?
C3 C5 C7 C6 -0.9(5) . . . . ?
C8 C5 C7 C6 178.4(3) . . . . ?
C3 C5 C7 C10 -179.1(3) . . . . ?
C8 C5 C7 C10 0.2(5) . . . . ?
C11 C10 C7 C5 98.9(4) . . . . ?
C34 C10 C7 C5 -81.1(4) . . . . ?
C11 C10 C7 C6 -79.3(4) . . . . ?
C34 C10 C7 C6 100.7(4) . . . . ?
C34 N1 C37 C36 -1.1(4) . . . . ?
Co1 N1 C37 C36 179.8(2) . . . . ?
C34 N1 C37 C38 179.7(3) . . . . ?
Co1 N1 C37 C38 0.6(5) . . . . ?
C40 C39 C44 C43 -2.3(5) . . . . ?
C38 C39 C44 C43 -176.6(3) . . . . ?
N1 C34 C35 C36 0.5(4) . . . . ?
C10 C34 C35 C36 -175.9(3) . . . . ?
C14 N2 C11 C10 -178.0(3) . . . . ?
Co1 N2 C11 C10 11.6(5) . . . . ?
C14 N2 C11 C12 0.5(4) . . . . ?
Co1 N2 C11 C12 -169.9(2) . . . . ?
C34 C10 C11 N2 4.3(5) . . . . ?
C7 C10 C11 N2 -175.7(3) . . . . ?
C34 C10 C11 C12 -173.9(4) . . . . ?
C7 C10 C11 C12 6.1(5) . . . . ?
C19 C20 C21 C16 -3.6(5) . . . . ?
Co1 C20 C21 C16 -59.9(3) . . . . ?
C19 C20 C21 Co1 56.3(3) . . . . ?
C17 C16 C21 C20 5.0(5) . . . . ?
C15 C16 C21 C20 167.3(3) . . . . ?
Co1 C16 C21 C20 59.3(3) . . . . ?
C17 C16 C21 Co1 -54.3(3) . . . . ?
C15 C16 C21 Co1 107.9(3) . . . . ?
C33 C28 C29 C30 5.2(5) . . . . ?
C15 C28 C29 C30 -173.3(3) . . . . ?
C22 C27 C26 C25 0.4(5) . . . . ?
C39 C44 C43 C42 -0.4(5) . . . . ?
C24 C23 C22 C27 0.0(5) . . . . ?
C24 C23 C22 C15 -177.5(3) . . . . ?
C26 C27 C22 C23 -0.4(5) . . . . ?
C26 C27 C22 C15 177.1(3) . . . . ?
N2 C14 C15 C22 127.1(3) . . . . ?
C13 C14 C15 C22 -50.0(5) . . . . ?
N2 C14 C15 C28 -109.3(3) . . . . ?
C13 C14 C15 C28 73.6(5) . . . . ?
N2 C14 C15 C16 9.1(4) . . . . ?
C13 C14 C15 C16 -168.0(4) . . . . ?
C23 C22 C15 C14 -23.6(4) . . . . ?
C27 C22 C15 C14 159.1(3) . . . . ?
C23 C22 C15 C28 -146.8(3) . . . . ?
C27 C22 C15 C28 35.9(4) . . . . ?
C23 C22 C15 C16 90.9(4) . . . . ?
C27 C22 C15 C16 -86.4(4) . . . . ?
C33 C28 C15 C14 -24.8(4) . . . . ?
C29 C28 C15 C14 153.6(3) . . . . ?
C33 C28 C15 C22 97.6(4) . . . . ?
C29 C28 C15 C22 -84.0(4) . . . . ?
C33 C28 C15 C16 -140.0(3) . . . . ?
C29 C28 C15 C16 38.4(4) . . . . ?
C17 C16 C15 C14 75.8(4) . . . . ?
C21 C16 C15 C14 -86.1(4) . . . . ?
Co1 C16 C15 C14 -8.3(3) . . . . ?
C17 C16 C15 C22 -41.9(4) . . . . ?
C21 C16 C15 C22 156.3(3) . . . . ?
Co1 C16 C15 C22 -125.9(3) . . . . ?
C17 C16 C15 C28 -165.1(3) . . . . ?
C21 C16 C15 C28 33.0(4) . . . . ?
Co1 C16 C15 C28 110.8(3) . . . . ?
N2 C14 C13 C12 -1.1(4) . . . . ?
C15 C14 C13 C12 176.2(3) . . . . ?
C29 C28 C33 C32 -4.1(5) . . . . ?
C15 C28 C33 C32 174.3(3) . . . . ?
C7 C5 C3 C2 -0.2(5) . . . . ?
C8 C5 C3 C2 -179.5(3) . . . . ?
C5 C3 C2 C4 1.2(5) . . . . ?
C5 C3 C2 C1 -179.8(3) . . . . ?
C14 C13 C12 C11 1.4(4) . . . . ?
N2 C11 C12 C13 -1.2(4) . . . . ?
C10 C11 C12 C13 177.2(3) . . . . ?
C3 C2 C4 C6 -1.2(5) . . . . ?
C1 C2 C4 C6 179.8(3) . . . . ?
C34 C35 C36 C37 -1.2(4) . . . . ?
N1 C37 C36 C35 1.4(4) . . . . ?
C38 C37 C36 C35 -179.4(3) . . . . ?
C39 C40 C41 C42 -2.3(5) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C44 C43 C42 C41 1.8(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
N1 C37 C38 C45 56.7(4) . . . . ?
C36 C37 C38 C45 -122.3(3) . . . . ?
N1 C37 C38 C39 -71.0(4) . . . . ?
C36 C37 C38 C39 109.9(4) . . . . ?
N1 C37 C38 C51 174.0(3) . . . . ?
C36 C37 C38 C51 -5.1(5) . . . . ?
C44 C39 C38 C45 -116.8(4) . . . . ?
C40 C39 C38 C45 69.0(4) . . . . ?
C44 C39 C38 C37 8.3(4) . . . . ?
C40 C39 C38 C37 -165.8(3) . . . . ?
C44 C39 C38 C51 125.2(3) . . . . ?
C40 C39 C38 C51 -48.9(4) . . . . ?
C52 C51 C38 C45 -167.9(3) . . . . ?
C56 C51 C38 C45 11.1(4) . . . . ?
C52 C51 C38 C37 73.1(4) . . . . ?
C56 C51 C38 C37 -108.0(4) . . . . ?
C52 C51 C38 C39 -45.1(4) . . . . ?
C56 C51 C38 C39 133.9(3) . . . . ?
C2 C4 C6 C7 0.1(5) . . . . ?
C2 C4 C6 C9 -179.4(3) . . . . ?
C5 C7 C6 C4 0.9(5) . . . . ?
C10 C7 C6 C4 179.1(3) . . . . ?
C5 C7 C6 C9 -179.6(3) . . . . ?
C10 C7 C6 C9 -1.4(5) . . . . ?
C47 C46 C45 C50 0.4(5) . . . . ?
C47 C46 C45 C38 174.5(3) . . . . ?
C49 C50 C45 C46 0.3(5) . . . . ?
C49 C50 C45 C38 -173.5(3) . . . . ?
C37 C38 C45 C46 26.2(4) . . . . ?
C39 C38 C45 C46 151.4(3) . . . . ?
C51 C38 C45 C46 -91.7(4) . . . . ?
C37 C38 C45 C50 -160.2(3) . . . . ?
C39 C38 C45 C50 -35.0(4) . . . . ?
C51 C38 C45 C50 81.9(4) . . . . ?
C21 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 C18 -163.3(3) . . . . ?
Co1 C16 C17 C18 -52.9(3) . . . . ?
C21 C16 C17 Co1 51.8(3) . . . . ?
C15 C16 C17 Co1 -110.4(3) . . . . ?
C45 C50 C49 C48 -0.5(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C27 C26 C25 C24 0.1(5) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C28 C33 C32 C31 -0.1(5) . . . . ?
C33 C32 C31 C30 3.6(6) . . . . ?
C29 C30 C31 C32 -2.5(5) . . . . ?
C16 C17 C18 C19 -4.4(6) . . . . ?
Co1 C17 C18 C19 -57.0(3) . . . . ?
C16 C17 C18 Co1 52.6(3) . . . . ?
C52 C51 C56 C55 0.7(5) . . . . ?
C38 C51 C56 C55 -178.3(3) . . . . ?
C56 C51 C52 C53 -0.9(5) . . . . ?
C38 C51 C52 C53 178.1(3) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C21 C20 C19 C18 -1.9(5) . . . . ?
Co1 C20 C19 C18 51.3(3) . . . . ?
C21 C20 C19 Co1 -53.3(3) . . . . ?
C17 C18 C19 C20 5.8(6) . . . . ?
Co1 C18 C19 C20 -50.6(3) . . . . ?
C17 C18 C19 Co1 56.4(3) . . . . ?
C46 C47 C48 C49 0.6(6) . . . . ?
C50 C49 C48 C47 0.1(6) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C51 C56 C55 C54 -0.1(6) . . . . ?
C55 C54 C53 C52 0.1(6) . . . . ?
C51 C52 C53 C54 0.5(6) . . . . ?
C67 C66 C65 C64 -0.1(6) . . . . ?
C63 C64 C65 C66 0.8(6) . . . . ?
C57 C58 C59 C60 -0.8(6) . . . . ?
C58 C59 C60 C61 0.6(6) . . . . ?
C62 C61 C60 C59 -0.3(6) . . . . ?
C65 C66 C67 C68 -0.1(6) . . . . ?
C65 C64 C63 C68 -1.1(6) . . . . ?
C64 C63 C68 C67 0.9(6) . . . . ?
C66 C67 C68 C63 -0.2(6) . . . . ?
C60 C61 C62 C57 0.3(6) . . . . ?
C59 C58 C57 C62 0.8(6) . . . . ?
C61 C62 C57 C58 -0.6(6) . . . . ?
 
_refine_diff_density_max    0.354
_refine_diff_density_min   -0.611
_refine_diff_density_rms    0.070



#===END

 
data_(TrL)Co(NAd)
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C66 H60 Co N3' 
_chemical_formula_weight          954.10

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    43.307(9)
_cell_length_b                    11.775(3)
_cell_length_c                    23.012(5)
_cell_angle_alpha                 90
_cell_angle_beta                  121.668(4)
_cell_angle_gamma                 90
_cell_volume                      9987(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     4702
_cell_measurement_theta_min       2.21
_cell_measurement_theta_max       24.8105
 
_exptl_crystal_description        block
_exptl_crystal_colour             purple
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.269          
_exptl_crystal_F_000              4032
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.390
_shelx_estimated_absorpt_T_min    0.926
_shelx_estimated_absorpt_T_max    0.962
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.63911
_exptl_absorpt_correction_T_max   0.7452
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             31801
_diffrn_reflns_av_unetI/netI      0.1170
_diffrn_reflns_av_R_equivalents   0.1021
_diffrn_reflns_limit_h_min        -51
_diffrn_reflns_limit_h_max        51
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          1.770
_diffrn_reflns_theta_max          25.050
_diffrn_reflns_theta_full         25.050
_diffrn_measured_fraction_theta_max   0.983
_diffrn_measured_fraction_theta_full  0.983
_diffrn_reflns_Laue_measured_fraction_max    0.983
_diffrn_reflns_Laue_measured_fraction_full   0.983
_diffrn_reflns_point_group_measured_fraction_max   0.983
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              8688
_reflns_number_gt                 5186
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement        'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_data_reduction         'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_structure_solution     'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material   'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details           
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-H atoms were
 located in difference-Fourier maps, and then refined anisotropically.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+30.5954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8688
_refine_ls_number_parameters      634
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1380
_refine_ls_R_factor_gt            0.0715
_refine_ls_wR_factor_ref          0.1207
_refine_ls_wR_factor_gt           0.1028
_refine_ls_goodness_of_fit_ref    1.012
_refine_ls_restrained_S_all       1.012
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.37780(2) 0.31949(4) 0.42776(3) 0.02313(15) Uani 1 1 d . . . . .
N1 N 0.34871(8) 0.3469(2) 0.46674(15) 0.0204(7) Uani 1 1 d . . . . .
N2 N 0.38551(8) 0.4771(2) 0.41903(16) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.41027(8) 0.2248(3) 0.46218(17) 0.0267(8) Uani 1 1 d . . . . .
C11 C 0.35884(9) 0.4367(3) 0.51388(19) 0.0184(9) Uani 1 1 d . . . . .
C37 C 0.39349(9) 0.5351(3) 0.3780(2) 0.0207(9) Uani 1 1 d . . . . .
C2 C 0.40326(11) 0.8120(3) 0.6519(2) 0.0276(10) Uani 1 1 d . . . . .
C51 C 0.39289(10) 0.5797(3) 0.27164(19) 0.0211(9) Uani 1 1 d . . . . .
C34 C 0.39171(10) 0.5505(3) 0.4714(2) 0.0200(9) Uani 1 1 d . . . . .
C7 C 0.38704(10) 0.6236(3) 0.56603(19) 0.0193(9) Uani 1 1 d . . . . .
C45 C 0.35668(10) 0.4170(3) 0.2682(2) 0.0211(9) Uani 1 1 d . . . . .
C14 C 0.32408(10) 0.2851(3) 0.4720(2) 0.0206(9) Uani 1 1 d . . . . .
C13 C 0.31839(10) 0.3326(3) 0.5223(2) 0.0259(10) Uani 1 1 d . . . . .
H13 H 0.3022 0.3050 0.5351 0.031 Uiso 1 1 calc R U . . .
C39 C 0.42698(10) 0.4082(3) 0.34697(19) 0.0202(9) Uani 1 1 d . . . . .
C56 C 0.41781(10) 0.5875(3) 0.25187(19) 0.0242(9) Uani 1 1 d . . . . .
H56 H 0.4360 0.5309 0.2659 0.029 Uiso 1 1 calc R U . . .
C50 C 0.32632(10) 0.4226(3) 0.2742(2) 0.0263(10) Uani 1 1 d . . . . .
H50 H 0.3278 0.4625 0.3115 0.032 Uiso 1 1 calc R U . . .
C33 C 0.31526(11) 0.0828(3) 0.5335(2) 0.0275(10) Uani 1 1 d . . . . .
H33 H 0.3392 0.1121 0.5549 0.033 Uiso 1 1 calc R U . . .
C16 C 0.32564(10) 0.1170(3) 0.4036(2) 0.0243(10) Uani 1 1 d . . . . .
C21 C 0.34400(10) 0.0175(3) 0.4358(2) 0.0270(10) Uani 1 1 d . . . . .
H21 H 0.3427 -0.0112 0.4731 0.032 Uiso 1 1 calc R U . . .
C57 C 0.44208(10) 0.1884(3) 0.5240(2) 0.0238(9) Uani 1 1 d . . . . .
C42 C 0.49191(11) 0.2841(3) 0.4064(2) 0.0283(10) Uani 1 1 d . . . . .
H42 H 0.5139 0.2424 0.4254 0.034 Uiso 1 1 calc R U . . .
C59 C 0.47199(10) 0.2780(3) 0.5510(2) 0.0275(10) Uani 1 1 d . . . . .
H59A H 0.4635 0.3491 0.5610 0.033 Uiso 1 1 calc R U . . .
H59B H 0.4781 0.2948 0.5160 0.033 Uiso 1 1 calc R U . . .
C49 C 0.29370(11) 0.3705(3) 0.2263(2) 0.0297(10) Uani 1 1 d . . . . .
H49 H 0.2732 0.3757 0.2311 0.036 Uiso 1 1 calc R U . . .
C12 C 0.34045(10) 0.4257(3) 0.5488(2) 0.0237(9) Uani 1 1 d . . . . .
H12 H 0.3429 0.4736 0.5842 0.028 Uiso 1 1 calc R U . . .
C28 C 0.29070(10) 0.1079(3) 0.4652(2) 0.0237(9) Uani 1 1 d . . . . .
C10 C 0.37968(10) 0.5296(3) 0.5162(2) 0.0211(9) Uani 1 1 d . . . . .
C4 C 0.37028(11) 0.8039(3) 0.5905(2) 0.0265(10) Uani 1 1 d . . . . .
H4 H 0.3532 0.8637 0.5777 0.032 Uiso 1 1 calc R U . . .
C58 C 0.43246(10) 0.1628(3) 0.57819(19) 0.0258(10) Uani 1 1 d . . . . .
H58A H 0.4234 0.2325 0.5883 0.031 Uiso 1 1 calc R U . . .
H58B H 0.4131 0.1045 0.5607 0.031 Uiso 1 1 calc R U . . .
C3 C 0.42790(11) 0.7241(3) 0.6700(2) 0.0263(10) Uani 1 1 d . . . . .
H3 H 0.4504 0.7278 0.7122 0.032 Uiso 1 1 calc R U . . .
C6 C 0.36142(10) 0.7112(3) 0.5470(2) 0.0230(9) Uani 1 1 d . . . . .
C41 C 0.49252(11) 0.3986(3) 0.4212(2) 0.0268(10) Uani 1 1 d . . . . .
H41 H 0.5149 0.4352 0.4515 0.032 Uiso 1 1 calc R U . . .
C35 C 0.40542(10) 0.6546(3) 0.4630(2) 0.0245(10) Uani 1 1 d . . . . .
H35 H 0.4128 0.7185 0.4925 0.029 Uiso 1 1 calc R U . . .
C43 C 0.45926(11) 0.2319(3) 0.3640(2) 0.0276(10) Uani 1 1 d . . . . .
H43 H 0.4587 0.1532 0.3543 0.033 Uiso 1 1 calc R U . . .
C44 C 0.42686(10) 0.2925(3) 0.3352(2) 0.0246(10) Uani 1 1 d . . . . .
H44 H 0.4045 0.2543 0.3071 0.030 Uiso 1 1 calc R U . . .
C5 C 0.42041(10) 0.6304(3) 0.6278(2) 0.0226(9) Uani 1 1 d . . . . .
C60 C 0.45583(10) 0.0782(3) 0.5086(2) 0.0260(10) Uani 1 1 d . . . . .
H60A H 0.4365 0.0199 0.4904 0.031 Uiso 1 1 calc R U . . .
H60B H 0.4620 0.0934 0.4736 0.031 Uiso 1 1 calc R U . . .
C36 C 0.40597(10) 0.6454(3) 0.4046(2) 0.0255(10) Uani 1 1 d . . . . .
H36 H 0.4134 0.7024 0.3852 0.031 Uiso 1 1 calc R U . . .
C38 C 0.39221(10) 0.4826(3) 0.31643(19) 0.0196(9) Uani 1 1 d . . . . .
C46 C 0.35265(10) 0.3607(3) 0.2112(2) 0.0251(10) Uani 1 1 d . . . . .
H46 H 0.3724 0.3593 0.2042 0.030 Uiso 1 1 calc R U . . .
C15 C 0.30250(9) 0.1847(3) 0.42532(19) 0.0222(9) Uani 1 1 d . . . . .
C40 C 0.46029(10) 0.4595(3) 0.3915(2) 0.0238(9) Uani 1 1 d . . . . .
H40 H 0.4609 0.5379 0.4018 0.029 Uiso 1 1 calc R U . . .
C52 C 0.36548(10) 0.6620(3) 0.2472(2) 0.0311(10) Uani 1 1 d . . . . .
H52 H 0.3472 0.6560 0.2581 0.037 Uiso 1 1 calc R U . . .
C65 C 0.46624(10) 0.1198(3) 0.6433(2) 0.0275(10) Uani 1 1 d . . . . .
H65 H 0.4601 0.1041 0.6788 0.033 Uiso 1 1 calc R U . . .
C22 C 0.26868(10) 0.2328(3) 0.3599(2) 0.0277(10) Uani 1 1 d . . . . .
C29 C 0.25631(11) 0.0607(3) 0.4355(2) 0.0290(10) Uani 1 1 d . . . . .
H29 H 0.2389 0.0755 0.3888 0.035 Uiso 1 1 calc R U . . .
C55 C 0.41667(10) 0.6772(3) 0.21165(19) 0.0282(10) Uani 1 1 d . . . . .
H55 H 0.4343 0.6820 0.1990 0.034 Uiso 1 1 calc R U . . .
C8 C 0.44905(10) 0.5398(3) 0.6481(2) 0.0295(10) Uani 1 1 d . . . . .
H8A H 0.4373 0.4670 0.6279 0.044 Uiso 1 1 calc R U . . .
H8B H 0.4633 0.5328 0.6980 0.044 Uiso 1 1 calc R U . . .
H8C H 0.4651 0.5609 0.6317 0.044 Uiso 1 1 calc R U . . .
C54 C 0.39039(11) 0.7586(3) 0.1902(2) 0.0316(10) Uani 1 1 d . . . . .
H54 H 0.3900 0.8203 0.1632 0.038 Uiso 1 1 calc R U . . .
C31 C 0.27124(12) -0.0297(3) 0.5410(2) 0.0318(11) Uani 1 1 d . . . . .
H31 H 0.2645 -0.0754 0.5666 0.038 Uiso 1 1 calc R U . . .
C53 C 0.36441(11) 0.7515(3) 0.2076(2) 0.0352(11) Uani 1 1 d . . . . .
H53 H 0.3460 0.8076 0.1924 0.042 Uiso 1 1 calc R U . . .
C1 C 0.41168(13) 0.9147(3) 0.6972(2) 0.0424(12) Uani 1 1 d . . . . .
H1A H 0.4041 0.9837 0.6693 0.064 Uiso 1 1 calc R U . . .
H1B H 0.4378 0.9179 0.7306 0.064 Uiso 1 1 calc R U . . .
H1C H 0.3986 0.9090 0.7213 0.064 Uiso 1 1 calc R U . . .
C32 C 0.30572(11) 0.0164(3) 0.5713(2) 0.0299(10) Uani 1 1 d . . . . .
H32 H 0.3229 0.0023 0.6182 0.036 Uiso 1 1 calc R U . . .
C20 C 0.36414(11) -0.0403(3) 0.4143(2) 0.0353(11) Uani 1 1 d . . . . .
H20 H 0.3769 -0.1072 0.4377 0.042 Uiso 1 1 calc R U . . .
C17 C 0.32804(11) 0.1551(3) 0.3484(2) 0.0297(10) Uani 1 1 d . . . . .
H17 H 0.3160 0.2234 0.3260 0.036 Uiso 1 1 calc R U . . .
C61 C 0.48918(10) 0.0344(3) 0.5734(2) 0.0304(11) Uani 1 1 d . . . . .
H61 H 0.4978 -0.0371 0.5630 0.036 Uiso 1 1 calc R U . . .
C23 C 0.25666(11) 0.3427(4) 0.3558(2) 0.0368(11) Uani 1 1 d . . . . .
H23 H 0.2690 0.3913 0.3944 0.044 Uiso 1 1 calc R U . . .
C27 C 0.24973(11) 0.1639(4) 0.3020(2) 0.0345(11) Uani 1 1 d . . . . .
H27 H 0.2574 0.0877 0.3036 0.041 Uiso 1 1 calc R U . . .
C48 C 0.29109(11) 0.3117(4) 0.1724(2) 0.0331(10) Uani 1 1 d . . . . .
H48 H 0.2691 0.2743 0.1407 0.040 Uiso 1 1 calc R U . . .
C47 C 0.32063(11) 0.3071(3) 0.1646(2) 0.0315(10) Uani 1 1 d . . . . .
H47 H 0.3189 0.2670 0.1271 0.038 Uiso 1 1 calc R U . . .
C9 C 0.32532(10) 0.7077(3) 0.4805(2) 0.0327(11) Uani 1 1 d . . . . .
H9A H 0.3293 0.7057 0.4424 0.049 Uiso 1 1 calc R U . . .
H9B H 0.3113 0.7756 0.4767 0.049 Uiso 1 1 calc R U . . .
H9C H 0.3119 0.6397 0.4793 0.049 Uiso 1 1 calc R U . . .
C30 C 0.24700(11) -0.0080(3) 0.4731(2) 0.0332(11) Uani 1 1 d . . . . .
H30 H 0.2234 -0.0405 0.4514 0.040 Uiso 1 1 calc R U . . .
C66 C 0.47936(11) 0.0101(3) 0.6274(2) 0.0350(11) Uani 1 1 d . . . . .
H66A H 0.4600 -0.0482 0.6101 0.042 Uiso 1 1 calc R U . . .
H66B H 0.5009 -0.0194 0.6695 0.042 Uiso 1 1 calc R U . . .
C18 C 0.34747(11) 0.0959(4) 0.3256(2) 0.0342(11) Uani 1 1 d . . . . .
H18 H 0.3481 0.1222 0.2872 0.041 Uiso 1 1 calc R U . . .
C64 C 0.49615(11) 0.2090(4) 0.6701(2) 0.0340(11) Uani 1 1 d . . . . .
H64A H 0.5180 0.1811 0.7123 0.041 Uiso 1 1 calc R U . . .
H64B H 0.4879 0.2796 0.6812 0.041 Uiso 1 1 calc R U . . .
C24 C 0.22671(13) 0.3830(4) 0.2961(3) 0.0479(13) Uani 1 1 d . . . . .
H24 H 0.2185 0.4585 0.2944 0.058 Uiso 1 1 calc R U . . .
C19 C 0.36599(11) -0.0024(4) 0.3596(2) 0.0382(12) Uani 1 1 d . . . . .
H19 H 0.3798 -0.0430 0.3453 0.046 Uiso 1 1 calc R U . . .
C63 C 0.50563(11) 0.2341(3) 0.6159(2) 0.0329(11) Uani 1 1 d . . . . .
H63 H 0.5252 0.2929 0.6336 0.039 Uiso 1 1 calc R U . . .
C25 C 0.20885(12) 0.3150(5) 0.2396(3) 0.0504(14) Uani 1 1 d . . . . .
H25 H 0.1888 0.3437 0.1985 0.061 Uiso 1 1 calc R U . . .
C62 C 0.51920(11) 0.1242(4) 0.6004(2) 0.0354(11) Uani 1 1 d . . . . .
H62A H 0.5258 0.1394 0.5660 0.042 Uiso 1 1 calc R U . . .
H62B H 0.5411 0.0962 0.6425 0.042 Uiso 1 1 calc R U . . .
C26 C 0.22022(12) 0.2044(4) 0.2428(2) 0.0460(13) Uani 1 1 d . . . . .
H26 H 0.2076 0.1563 0.2041 0.055 Uiso 1 1 calc R U . . .
 
 
_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 N3 1.636(3) . ?
Co1 N2 1.914(3) . ?
Co1 N1 1.919(3) . ?
N1 C14 1.348(4) . ?
N1 C11 1.410(4) . ?
N2 C37 1.350(4) . ?
N2 C34 1.390(5) . ?
N3 C57 1.431(5) . ?
C11 C10 1.401(5) . ?
C11 C12 1.404(5) . ?
C37 C36 1.415(5) . ?
C37 C38 1.520(5) . ?
C2 C3 1.385(5) . ?
C2 C4 1.388(5) . ?
C2 C1 1.511(5) . ?
C51 C56 1.377(5) . ?
C51 C52 1.402(5) . ?
C51 C38 1.550(5) . ?
C34 C10 1.401(5) . ?
C34 C35 1.418(5) . ?
C7 C5 1.399(5) . ?
C7 C6 1.406(5) . ?
C7 C10 1.501(5) . ?
C45 C50 1.394(5) . ?
C45 C46 1.397(5) . ?
C45 C38 1.550(5) . ?
C14 C13 1.418(5) . ?
C14 C15 1.539(5) . ?
C13 C12 1.369(5) . ?
C13 H13 0.9500 . ?
C39 C44 1.388(5) . ?
C39 C40 1.394(5) . ?
C39 C38 1.555(5) . ?
C56 C55 1.387(5) . ?
C56 H56 0.9500 . ?
C50 C49 1.398(5) . ?
C50 H50 0.9500 . ?
C33 C32 1.384(5) . ?
C33 C28 1.392(5) . ?
C33 H33 0.9500 . ?
C16 C21 1.391(5) . ?
C16 C17 1.401(5) . ?
C16 C15 1.554(5) . ?
C21 C20 1.386(5) . ?
C21 H21 0.9500 . ?
C57 C59 1.527(5) . ?
C57 C58 1.538(5) . ?
C57 C60 1.544(5) . ?
C42 C43 1.371(5) . ?
C42 C41 1.387(5) . ?
C42 H42 0.9500 . ?
C59 C63 1.528(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C49 C48 1.372(5) . ?
C49 H49 0.9500 . ?
C12 H12 0.9500 . ?
C28 C29 1.388(5) . ?
C28 C15 1.553(5) . ?
C4 C6 1.391(5) . ?
C4 H4 0.9500 . ?
C58 C65 1.530(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C3 C5 1.392(5) . ?
C3 H3 0.9500 . ?
C6 C9 1.509(5) . ?
C41 C40 1.388(5) . ?
C41 H41 0.9500 . ?
C35 C36 1.361(5) . ?
C35 H35 0.9500 . ?
C43 C44 1.394(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C5 C8 1.512(5) . ?
C60 C61 1.521(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C36 H36 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C15 C22 1.555(5) . ?
C40 H40 0.9500 . ?
C52 C53 1.378(5) . ?
C52 H52 0.9500 . ?
C65 C64 1.525(5) . ?
C65 C66 1.531(5) . ?
C65 H65 1.0000 . ?
C22 C23 1.380(5) . ?
C22 C27 1.400(5) . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C55 C54 1.367(5) . ?
C55 H55 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C54 C53 1.380(5) . ?
C54 H54 0.9500 . ?
C31 C30 1.373(6) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C53 H53 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C32 H32 0.9500 . ?
C20 C19 1.377(6) . ?
C20 H20 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C61 C62 1.532(5) . ?
C61 C66 1.537(6) . ?
C61 H61 1.0000 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C27 C26 1.374(6) . ?
C27 H27 0.9500 . ?
C48 C47 1.384(5) . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C18 C19 1.392(6) . ?
C18 H18 0.9500 . ?
C64 C63 1.533(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C24 C25 1.369(7) . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C63 C62 1.537(6) . ?
C63 H63 1.0000 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C26 H26 0.9500 . ?
 
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
N3 Co1 N2 123.91(14) . . ?
N3 Co1 N1 119.78(14) . . ?
N2 Co1 N1 94.57(12) . . ?
C14 N1 C11 106.1(3) . . ?
C14 N1 Co1 134.1(2) . . ?
C11 N1 Co1 118.0(2) . . ?
C37 N2 C34 106.7(3) . . ?
C37 N2 Co1 133.4(3) . . ?
C34 N2 Co1 118.5(2) . . ?
C57 N3 Co1 145.0(3) . . ?
C10 C11 C12 126.7(3) . . ?
C10 C11 N1 123.4(3) . . ?
C12 C11 N1 109.3(3) . . ?
N2 C37 C36 110.0(3) . . ?
N2 C37 C38 123.2(3) . . ?
C36 C37 C38 126.5(3) . . ?
C3 C2 C4 118.2(4) . . ?
C3 C2 C1 121.5(4) . . ?
C4 C2 C1 120.3(4) . . ?
C56 C51 C52 117.8(4) . . ?
C56 C51 C38 124.1(3) . . ?
C52 C51 C38 118.0(3) . . ?
N2 C34 C10 123.5(3) . . ?
N2 C34 C35 108.9(3) . . ?
C10 C34 C35 126.6(3) . . ?
C5 C7 C6 120.0(3) . . ?
C5 C7 C10 120.6(3) . . ?
C6 C7 C10 119.1(3) . . ?
C50 C45 C46 117.2(4) . . ?
C50 C45 C38 122.6(3) . . ?
C46 C45 C38 119.8(3) . . ?
N1 C14 C13 110.1(3) . . ?
N1 C14 C15 124.8(3) . . ?
C13 C14 C15 124.8(3) . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C44 C39 C40 117.7(3) . . ?
C44 C39 C38 124.1(3) . . ?
C40 C39 C38 118.1(3) . . ?
C51 C56 C55 120.8(4) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C45 C50 C49 121.0(4) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C32 C33 C28 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C21 C16 C17 117.3(4) . . ?
C21 C16 C15 123.0(4) . . ?
C17 C16 C15 119.6(3) . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
N3 C57 C59 111.4(3) . . ?
N3 C57 C58 109.6(3) . . ?
C59 C57 C58 109.8(3) . . ?
N3 C57 C60 108.1(3) . . ?
C59 C57 C60 109.1(3) . . ?
C58 C57 C60 108.8(3) . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C57 C59 C63 109.5(3) . . ?
C57 C59 H59A 109.8 . . ?
C63 C59 H59A 109.8 . . ?
C57 C59 H59B 109.8 . . ?
C63 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C13 C12 C11 106.9(3) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C29 C28 C33 117.2(4) . . ?
C29 C28 C15 122.9(4) . . ?
C33 C28 C15 119.9(3) . . ?
C34 C10 C11 126.1(3) . . ?
C34 C10 C7 114.9(3) . . ?
C11 C10 C7 118.7(3) . . ?
C2 C4 C6 122.3(4) . . ?
C2 C4 H4 118.9 . . ?
C6 C4 H4 118.9 . . ?
C65 C58 C57 109.4(3) . . ?
C65 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C65 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C2 C3 C5 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C5 C3 H3 119.2 . . ?
C4 C6 C7 118.5(4) . . ?
C4 C6 C9 119.9(3) . . ?
C7 C6 C9 121.6(3) . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C36 C35 C34 106.9(3) . . ?
C36 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 120.7(4) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C3 C5 C7 119.5(3) . . ?
C3 C5 C8 119.4(4) . . ?
C7 C5 C8 121.1(3) . . ?
C61 C60 C57 110.0(3) . . ?
C61 C60 H60A 109.7 . . ?
C57 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
C57 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C35 C36 C37 107.4(3) . . ?
C35 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
C37 C38 C45 114.0(3) . . ?
C37 C38 C51 108.4(3) . . ?
C45 C38 C51 104.4(3) . . ?
C37 C38 C39 104.8(3) . . ?
C45 C38 C39 113.9(3) . . ?
C51 C38 C39 111.3(3) . . ?
C47 C46 C45 121.7(4) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C14 C15 C28 107.6(3) . . ?
C14 C15 C16 111.1(3) . . ?
C28 C15 C16 111.0(3) . . ?
C14 C15 C22 108.4(3) . . ?
C28 C15 C22 110.4(3) . . ?
C16 C15 C22 108.3(3) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C53 C52 C51 121.5(4) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C64 C65 C58 109.9(3) . . ?
C64 C65 C66 109.5(3) . . ?
C58 C65 C66 109.2(3) . . ?
C64 C65 H65 109.4 . . ?
C58 C65 H65 109.4 . . ?
C66 C65 H65 109.4 . . ?
C23 C22 C27 117.9(4) . . ?
C23 C22 C15 122.5(4) . . ?
C27 C22 C15 119.6(4) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C52 C53 C54 119.3(4) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C60 C61 C62 109.3(3) . . ?
C60 C61 C66 109.4(3) . . ?
C62 C61 C66 109.7(3) . . ?
C60 C61 H61 109.5 . . ?
C62 C61 H61 109.5 . . ?
C66 C61 H61 109.5 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C65 C66 C61 109.4(3) . . ?
C65 C66 H66A 109.8 . . ?
C61 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
C61 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C65 C64 C63 109.7(3) . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C59 C63 C64 109.6(3) . . ?
C59 C63 C62 110.0(3) . . ?
C64 C63 C62 108.9(3) . . ?
C59 C63 H63 109.4 . . ?
C64 C63 H63 109.4 . . ?
C62 C63 H63 109.4 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C61 C62 C63 109.2(3) . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
 
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
N2 Co1 N3 C57 66.2(5) . . . . ?
N1 Co1 N3 C57 -53.5(5) . . . . ?
C14 N1 C11 C10 -169.6(3) . . . . ?
Co1 N1 C11 C10 23.4(4) . . . . ?
C14 N1 C11 C12 1.5(4) . . . . ?
Co1 N1 C11 C12 -165.4(2) . . . . ?
C34 N2 C37 C36 1.8(4) . . . . ?
Co1 N2 C37 C36 -164.0(3) . . . . ?
C34 N2 C37 C38 176.6(3) . . . . ?
Co1 N2 C37 C38 10.7(5) . . . . ?
C37 N2 C34 C10 166.6(3) . . . . ?
Co1 N2 C34 C10 -25.1(5) . . . . ?
C37 N2 C34 C35 -2.6(4) . . . . ?
Co1 N2 C34 C35 165.7(2) . . . . ?
C11 N1 C14 C13 -0.6(4) . . . . ?
Co1 N1 C14 C13 163.3(3) . . . . ?
C11 N1 C14 C15 173.7(3) . . . . ?
Co1 N1 C14 C15 -22.4(6) . . . . ?
N1 C14 C13 C12 -0.6(4) . . . . ?
C15 C14 C13 C12 -174.9(3) . . . . ?
C52 C51 C56 C55 2.9(6) . . . . ?
C38 C51 C56 C55 180.0(3) . . . . ?
C46 C45 C50 C49 2.2(5) . . . . ?
C38 C45 C50 C49 174.4(3) . . . . ?
C17 C16 C21 C20 0.7(6) . . . . ?
C15 C16 C21 C20 179.6(3) . . . . ?
Co1 N3 C57 C59 -62.9(6) . . . . ?
Co1 N3 C57 C58 58.9(6) . . . . ?
Co1 N3 C57 C60 177.3(4) . . . . ?
N3 C57 C59 C63 -178.6(3) . . . . ?
C58 C57 C59 C63 59.8(4) . . . . ?
C60 C57 C59 C63 -59.4(4) . . . . ?
C45 C50 C49 C48 0.5(6) . . . . ?
C14 C13 C12 C11 1.5(4) . . . . ?
C10 C11 C12 C13 168.9(4) . . . . ?
N1 C11 C12 C13 -1.9(4) . . . . ?
C32 C33 C28 C29 -1.8(6) . . . . ?
C32 C33 C28 C15 178.9(3) . . . . ?
N2 C34 C10 C11 -2.7(6) . . . . ?
C35 C34 C10 C11 164.5(4) . . . . ?
N2 C34 C10 C7 -176.0(3) . . . . ?
C35 C34 C10 C7 -8.7(5) . . . . ?
C12 C11 C10 C34 -166.0(4) . . . . ?
N1 C11 C10 C34 3.5(6) . . . . ?
C12 C11 C10 C7 7.0(6) . . . . ?
N1 C11 C10 C7 176.6(3) . . . . ?
C5 C7 C10 C34 -85.5(4) . . . . ?
C6 C7 C10 C34 88.2(4) . . . . ?
C5 C7 C10 C11 100.8(4) . . . . ?
C6 C7 C10 C11 -85.6(4) . . . . ?
C3 C2 C4 C6 -0.2(6) . . . . ?
C1 C2 C4 C6 179.7(4) . . . . ?
N3 C57 C58 C65 178.0(3) . . . . ?
C59 C57 C58 C65 -59.3(4) . . . . ?
C60 C57 C58 C65 60.0(4) . . . . ?
C4 C2 C3 C5 1.0(6) . . . . ?
C1 C2 C3 C5 -178.9(4) . . . . ?
C2 C4 C6 C7 -0.6(6) . . . . ?
C2 C4 C6 C9 -179.3(3) . . . . ?
C5 C7 C6 C4 0.6(5) . . . . ?
C10 C7 C6 C4 -173.1(3) . . . . ?
C5 C7 C6 C9 179.3(3) . . . . ?
C10 C7 C6 C9 5.5(5) . . . . ?
C43 C42 C41 C40 -1.9(6) . . . . ?
N2 C34 C35 C36 2.5(4) . . . . ?
C10 C34 C35 C36 -166.3(4) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C40 C39 C44 C43 -3.5(5) . . . . ?
C38 C39 C44 C43 179.5(3) . . . . ?
C42 C43 C44 C39 2.0(6) . . . . ?
C2 C3 C5 C7 -1.0(6) . . . . ?
C2 C3 C5 C8 176.7(3) . . . . ?
C6 C7 C5 C3 0.2(5) . . . . ?
C10 C7 C5 C3 173.8(3) . . . . ?
C6 C7 C5 C8 -177.5(3) . . . . ?
C10 C7 C5 C8 -3.9(5) . . . . ?
N3 C57 C60 C61 -178.6(3) . . . . ?
C59 C57 C60 C61 60.1(4) . . . . ?
C58 C57 C60 C61 -59.6(4) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
N2 C37 C36 C35 -0.2(4) . . . . ?
C38 C37 C36 C35 -174.8(3) . . . . ?
N2 C37 C38 C45 49.4(5) . . . . ?
C36 C37 C38 C45 -136.7(4) . . . . ?
N2 C37 C38 C51 165.2(3) . . . . ?
C36 C37 C38 C51 -20.9(5) . . . . ?
N2 C37 C38 C39 -75.8(4) . . . . ?
C36 C37 C38 C39 98.1(4) . . . . ?
C50 C45 C38 C37 10.6(5) . . . . ?
C46 C45 C38 C37 -177.4(3) . . . . ?
C50 C45 C38 C51 -107.5(4) . . . . ?
C46 C45 C38 C51 64.5(4) . . . . ?
C50 C45 C38 C39 130.8(4) . . . . ?
C46 C45 C38 C39 -57.2(4) . . . . ?
C56 C51 C38 C37 125.2(4) . . . . ?
C52 C51 C38 C37 -57.8(4) . . . . ?
C56 C51 C38 C45 -112.9(4) . . . . ?
C52 C51 C38 C45 64.1(4) . . . . ?
C56 C51 C38 C39 10.4(5) . . . . ?
C52 C51 C38 C39 -172.5(3) . . . . ?
C44 C39 C38 C37 122.8(4) . . . . ?
C40 C39 C38 C37 -54.2(4) . . . . ?
C44 C39 C38 C45 -2.5(5) . . . . ?
C40 C39 C38 C45 -179.5(3) . . . . ?
C44 C39 C38 C51 -120.3(4) . . . . ?
C40 C39 C38 C51 62.8(4) . . . . ?
C50 C45 C46 C47 -3.6(5) . . . . ?
C38 C45 C46 C47 -176.0(3) . . . . ?
N1 C14 C15 C28 156.2(3) . . . . ?
C13 C14 C15 C28 -30.3(5) . . . . ?
N1 C14 C15 C16 34.5(5) . . . . ?
C13 C14 C15 C16 -152.0(3) . . . . ?
N1 C14 C15 C22 -84.4(4) . . . . ?
C13 C14 C15 C22 89.1(4) . . . . ?
C29 C28 C15 C14 137.3(4) . . . . ?
C33 C28 C15 C14 -43.4(4) . . . . ?
C29 C28 C15 C16 -100.9(4) . . . . ?
C33 C28 C15 C16 78.4(4) . . . . ?
C29 C28 C15 C22 19.3(5) . . . . ?
C33 C28 C15 C22 -161.5(3) . . . . ?
C21 C16 C15 C14 98.1(4) . . . . ?
C17 C16 C15 C14 -83.1(4) . . . . ?
C21 C16 C15 C28 -21.6(5) . . . . ?
C17 C16 C15 C28 157.2(3) . . . . ?
C21 C16 C15 C22 -143.0(4) . . . . ?
C17 C16 C15 C22 35.8(4) . . . . ?
C42 C41 C40 C39 0.2(6) . . . . ?
C44 C39 C40 C41 2.5(5) . . . . ?
C38 C39 C40 C41 179.6(3) . . . . ?
C56 C51 C52 C53 -3.3(6) . . . . ?
C38 C51 C52 C53 179.4(4) . . . . ?
C57 C58 C65 C64 59.1(4) . . . . ?
C57 C58 C65 C66 -61.1(4) . . . . ?
C14 C15 C22 C23 -15.2(5) . . . . ?
C28 C15 C22 C23 102.4(4) . . . . ?
C16 C15 C22 C23 -135.9(4) . . . . ?
C14 C15 C22 C27 163.6(3) . . . . ?
C28 C15 C22 C27 -78.8(4) . . . . ?
C16 C15 C22 C27 43.0(4) . . . . ?
C33 C28 C29 C30 0.5(6) . . . . ?
C15 C28 C29 C30 179.7(3) . . . . ?
C51 C56 C55 C54 -0.9(6) . . . . ?
C56 C55 C54 C53 -0.9(6) . . . . ?
C51 C52 C53 C54 1.6(6) . . . . ?
C55 C54 C53 C52 0.5(6) . . . . ?
C28 C33 C32 C31 1.6(6) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C16 C21 C20 C19 -1.3(6) . . . . ?
C21 C16 C17 C18 0.9(6) . . . . ?
C15 C16 C17 C18 -178.0(3) . . . . ?
C57 C60 C61 C62 -60.4(4) . . . . ?
C57 C60 C61 C66 59.8(4) . . . . ?
C27 C22 C23 C24 0.1(6) . . . . ?
C15 C22 C23 C24 178.9(4) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
C15 C22 C27 C26 -178.6(4) . . . . ?
C50 C49 C48 C47 -1.9(6) . . . . ?
C45 C46 C47 C48 2.3(6) . . . . ?
C49 C48 C47 C46 0.5(6) . . . . ?
C32 C31 C30 C29 -1.4(6) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C64 C65 C66 C61 -59.6(4) . . . . ?
C58 C65 C66 C61 60.8(4) . . . . ?
C60 C61 C66 C65 -60.2(4) . . . . ?
C62 C61 C66 C65 59.7(4) . . . . ?
C16 C17 C18 C19 -1.9(6) . . . . ?
C58 C65 C64 C63 -59.5(4) . . . . ?
C66 C65 C64 C63 60.5(4) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C21 C20 C19 C18 0.3(6) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C57 C59 C63 C64 -59.8(4) . . . . ?
C57 C59 C63 C62 59.9(4) . . . . ?
C65 C64 C63 C59 59.8(4) . . . . ?
C65 C64 C63 C62 -60.7(4) . . . . ?
C23 C24 C25 C26 1.8(7) . . . . ?
C60 C61 C62 C63 59.8(4) . . . . ?
C66 C61 C62 C63 -60.2(4) . . . . ?
C59 C63 C62 C61 -59.8(4) . . . . ?
C64 C63 C62 C61 60.4(4) . . . . ?
C22 C27 C26 C25 0.3(6) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
 
_refine_diff_density_max    0.481
_refine_diff_density_min   -0.610
_refine_diff_density_rms    0.068



#===END

data_(TrL)Copy
_audit_creation_date              2019-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C61 H50 Co N3'
_chemical_formula_sum             'C61 H50 Co N3'
_chemical_formula_weight          883.97
_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'

_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            15
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                    43.246(4)
_cell_length_b                    9.1582(9)
_cell_length_c                    30.563(3)
_cell_angle_alpha                 90
_cell_angle_beta                  117.576(3)
_cell_angle_gamma                 90
_cell_volume                      10729.6(17)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     9995
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       25.06
_cell_measurement_theta_min       2.29
_shelx_estimated_absorpt_T_max    0.7452
_shelx_estimated_absorpt_T_min    0.6008
_exptl_absorpt_coefficient_mu     0.358
_exptl_absorpt_correction_T_max   0.7452
_exptl_absorpt_correction_T_min   0.6008
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1531 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.8062.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             brown
_exptl_crystal_density_diffrn     1.094
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              3712
_exptl_crystal_size_max           0.54
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.04
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.2481
_diffrn_reflns_av_unetI/netI      0.1428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        51
_diffrn_reflns_limit_h_min        -50
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_number             54632
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         25.078
_diffrn_reflns_theta_max          25.078
_diffrn_reflns_theta_min          2.207
_diffrn_ambient_temperature       100.0
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                 7285
_reflns_number_total              9499
_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.
;
# start Validation Reply Form
_vrf_RINTA01_TrLCopy
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: ...
;
_vrf_PLAT020_TrLCopy
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.248 Report
RESPONSE: Diffraction intensity of this data is too weak.
;
_vrf_PLAT082_TrLCopy
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Diffraction intensity of this data is too weak.
;
_vrf_PLAT084_TrLCopy
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: Diffraction intensity of this data is too weak.
;
_vrf_PLAT341_TrLCopy
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01666 Ang.  
RESPONSE: Diffraction intensity of this data is too weak.
;
# end Validation Reply Form
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_data_collection        'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction         'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_molecular_graphics     ''Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material   'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution     ?
_refine_diff_density_max          1.070
_refine_diff_density_min          -1.433
_refine_diff_density_rms          0.176
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.144
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      277
_refine_ls_number_reflns          9499
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2244
_refine_ls_R_factor_gt            0.1937
_refine_ls_restrained_S_all       1.144
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+654.2696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.4041
_refine_ls_wR_factor_ref          0.4212
_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(N002) = Uanis(N004)
Uanis(C18) = Uanis(C17)
Uanis(C47) = Uanis(C46)
Uanis(C58) = Uanis(C59)
Uanis(C42) = Uanis(C43)
Uanis(C7) = Uanis(C10)
Uanis(C28) = Uanis(C15)
Uanis(C28) = Uanis(C29)
Uanis(C8) = Uanis(C9)
Uanis(C4) = Uanis(C3)
Uanis(C10) = Uanis(C34)
Uanis(C36) = Uanis(C35)
Uanis(C51) = Uanis(C52)
Uanis(C12) = Uanis(C11)
Uanis(C21) = Uanis(C16)
Uanis(C60) = Uanis(C59)
Uanis(C49) = Uanis(C50)
Uanis(C50) = Uanis(C47)
Uanis(C50) = Uanis(C45)
Uanis(C45) = Uanis(C48)
Uanis(C32) = Uanis(C31)
Uanis(C6) = Uanis(C7)
Uanis(C53) = Uanis(C54)
Uanis(C56) = Uanis(C40)
Uanis(C55) = Uanis(C43)
Uanis(C55) = Uanis(C54)
Uanis(C38) = Uanis(C45)
Uanis(C21) = Uanis(C20)
Uanis(C41) = Uanis(C40)
Uanis(C39) = Uanis(C42)
Uanis(C56) = Uanis(C52)
Uanis(C24B) = Uanis(C25B)
Uanis(C23B) = Uanis(C22B)
Uanis(C27B) = Uanis(C26B)
Uanis(C24B) = Uanis(C27B)
Uanis(C30) = Uanis(C31)
Uanis(C27) = Uanis(C22)
Uanis(C61) = Uanis(C57)
Uanis(C26) = Uanis(C23)
Uanis(C27) = Uanis(C51)
Uanis(C25) = Uanis(C54)
Uanis(C24) = Uanis(C53)
Uanis(C5) = Uanis(C6)
Uanis(C24B) = Uanis(C52)
Uanis(C24) = Uanis(C23)
Uanis(C28) = Uanis(C39)
Uanis(C32) = Uanis(C41)
Uanis(C30) = Uanis(C33)
Uanis(C22B) = Uanis(C25B)
Uanis(C14) = Uanis(C11)
Uanis(C16) = Uanis(C15)
Uanis(C37) = Uanis(C14)
Uanis(C12) = Uanis(C35)
3. Others
 Fixed Sof: C22(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C25(0.5) H25(0.5)
 C24(0.5) H24(0.5) C23(0.5) H23(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5)
 C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C27B(0.5) H27B(0.5) C22B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C56(H56), C54(H54), C61(H61), C50(H50), C47(H47), C46(H46),
 C40(H40), C36(H36), C48(H48), C43(H43), C44(H44), C52(H52), C35(H35), C60(H60),
  C53(H53), C42(H42), C41(H41), C55(H55), C3(H3), C59(H59), C4(H4), C12(H12),
 C30(H30), C31(H31), C32(H32), C33(H33), C29(H29), C58(H58), C21(H21), C17(H17),
  C18(H18), C19(H19), C20(H20), C13(H13), C27(H27), C26(H26), C25(H25),
 C24(H24), C23(H23), C57(H57), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B),
 C27B(H27B)
4.b Fitted hexagon refined as free rotating group:
 C30(C31,C32,C33,C28,C29), C21(C16,C17,C18,C19,C20), C22(C27,C26,C25,C24,C23),
 C23B(C24B,C25B,C26B,C27B,C22B)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_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
 Co01 Co 0.40688(4) 0.69483(16) 0.78428(6) 0.0214(4) Uani 1 1 d . . . . .
 N002 N 0.3769(2) 0.7530(10) 0.8157(3) 0.0214(15) Uani 1 1 d . . . . .
 N003 N 0.3907(3) 0.4842(10) 0.7686(4) 0.028(2) Uani 1 1 d . . . . .
 N004 N 0.3730(2) 0.7682(9) 0.7162(3) 0.0214(15) Uani 1 1 d . . . . .
 C34 C 0.3393(3) 0.7528(13) 0.7844(4) 0.0244(11) Uani 1 1 d . . . . .
 C37 C 0.3821(3) 0.7668(12) 0.8624(4) 0.0257(11) Uani 1 1 d . . . . .
 C49 C 0.4624(3) 1.0466(12) 0.8597(4) 0.0193(9) Uani 1 1 d . . . . .
 H49 H 0.4568 1.1072 0.8318 0.023 Uiso 1 1 calc R . . . .
 C56 C 0.4246(3) 0.7535(14) 0.9952(5) 0.0314(9) Uani 1 1 d . . . . .
 H56 H 0.4349 0.6595 0.9992 0.038 Uiso 1 1 calc R . . . .
 C54 C 0.4037(3) 0.9488(13) 1.0282(5) 0.0306(8) Uani 1 1 d . . . . .
 H54 H 0.3991 0.9867 1.0535 0.037 Uiso 1 1 calc R . . . .
 C61 C 0.3944(4) 0.3917(14) 0.8050(6) 0.040(2) Uani 1 1 d . . . . .
 H61 H 0.4048 0.4278 0.8379 0.048 Uiso 1 1 calc R . . . .
 C50 C 0.4366(3) 0.9564(11) 0.8613(4) 0.0193(9) Uani 1 1 d . . . . .
 H50 H 0.4136 0.9552 0.8346 0.023 Uiso 1 1 calc R . . . .
 C47 C 0.5039(3) 0.9654(11) 0.9398(4) 0.0193(9) Uani 1 1 d . . . . .
 H47 H 0.5266 0.9697 0.9670 0.023 Uiso 1 1 calc R . . . .
 C39 C 0.4311(3) 0.6010(14) 0.9178(5) 0.0306(8) Uani 1 1 d . . . . .
 C46 C 0.4785(3) 0.8755(12) 0.9419(4) 0.0193(9) Uani 1 1 d . . . . .
 H46 H 0.4843 0.8182 0.9705 0.023 Uiso 1 1 calc R . . . .
 C40 C 0.4091(3) 0.5022(13) 0.9239(5) 0.0314(9) Uani 1 1 d . . . . .
 H40 H 0.3873 0.5346 0.9207 0.038 Uiso 1 1 calc R . . . .
 C36 C 0.3514(3) 0.7724(12) 0.8656(4) 0.0257(11) Uani 1 1 d . . . . .
 H36 H 0.3490 0.7795 0.8949 0.031 Uiso 1 1 calc R . . . .
 C48 C 0.4959(3) 1.0479(12) 0.8983(4) 0.0193(9) Uani 1 1 d . . . . .
 H48 H 0.5134 1.1057 0.8962 0.023 Uiso 1 1 calc R . . . .
 C51 C 0.4148(3) 0.8284(13) 0.9523(5) 0.0314(9) Uani 1 1 d . . . . .
 C43 C 0.4706(3) 0.4069(13) 0.9287(5) 0.0306(8) Uani 1 1 d . . . . .
 H43 H 0.4915 0.3738 0.9291 0.037 Uiso 1 1 calc R . . . .
 C44 C 0.4617(3) 0.5539(13) 0.9199(4) 0.023(2) Uani 1 1 d . . . . .
 H44 H 0.4768 0.6207 0.9153 0.028 Uiso 1 1 calc R . . . .
 C45 C 0.4452(3) 0.8685(12) 0.9029(4) 0.0193(9) Uani 1 1 d . . . . .
 C52 C 0.4004(3) 0.9656(13) 0.9475(5) 0.0314(9) Uani 1 1 d . . . . .
 H52 H 0.3941 1.0200 0.9182 0.038 Uiso 1 1 calc R . . . .
 C35 C 0.3240(3) 0.7654(12) 0.8164(4) 0.0257(11) Uani 1 1 d . . . . .
 H35 H 0.2997 0.7686 0.8067 0.031 Uiso 1 1 calc R . . . .
 C10 C 0.3227(3) 0.7658(12) 0.7342(4) 0.0244(11) Uani 1 1 d . . . . .
 C60 C 0.3839(4) 0.2474(15) 0.7972(6) 0.042(2) Uani 1 1 d . . . . .
 H60 H 0.3856 0.1894 0.8240 0.051 Uiso 1 1 calc R . . . .
 C53 C 0.3948(3) 1.0257(14) 0.9858(5) 0.0306(8) Uani 1 1 d . . . . .
 H53 H 0.3848 1.1202 0.9820 0.037 Uiso 1 1 calc R . . . .
 C42 C 0.4499(3) 0.3083(14) 0.9369(4) 0.0306(8) Uani 1 1 d . . . . .
 H42 H 0.4569 0.2092 0.9440 0.037 Uiso 1 1 calc R . . . .
 C7 C 0.2833(3) 0.7687(12) 0.7109(4) 0.0244(11) Uani 1 1 d . . . . .
 C41 C 0.4187(3) 0.3543(13) 0.9347(5) 0.0314(9) Uani 1 1 d . . . . .
 H41 H 0.4041 0.2878 0.9403 0.038 Uiso 1 1 calc R . . . .
 C55 C 0.4196(3) 0.8154(14) 1.0335(5) 0.0306(8) Uani 1 1 d . . . . .
 H55 H 0.4273 0.7638 1.0637 0.037 Uiso 1 1 calc R . . . .
 C5 C 0.2662(3) 0.8992(13) 0.7038(4) 0.0244(11) Uani 1 1 d . . . . .
 C38 C 0.4180(3) 0.7654(12) 0.9072(4) 0.0193(9) Uani 1 1 d . . . . .
 C8 C 0.2838(4) 1.0433(13) 0.7175(6) 0.045(3) Uani 1 1 d . . . . .
 H8A H 0.3035 1.0379 0.7509 0.067 Uiso 1 1 calc GR . . . .
 H8B H 0.2672 1.1172 0.7167 0.067 Uiso 1 1 calc GR . . . .
 H8C H 0.2924 1.0699 0.6941 0.067 Uiso 1 1 calc GR . . . .
 C3 C 0.2288(3) 0.8922(15) 0.6816(5) 0.039(2) Uani 1 1 d . . . . .
 H3 H 0.2159 0.9798 0.6766 0.047 Uiso 1 1 calc R . . . .
 C14 C 0.3765(3) 0.7890(12) 0.6757(4) 0.0257(11) Uani 1 1 d . . . . .
 C59 C 0.3710(4) 0.1876(16) 0.7511(5) 0.042(2) Uani 1 1 d . . . . .
 H59 H 0.3668 0.0857 0.7460 0.051 Uiso 1 1 calc R . . . .
 C6 C 0.2662(3) 0.6312(13) 0.6967(4) 0.0244(11) Uani 1 1 d . . . . .
 C4 C 0.2312(3) 0.6373(15) 0.6762(5) 0.039(2) Uani 1 1 d . . . . .
 H4 H 0.2190 0.5472 0.6667 0.047 Uiso 1 1 calc R . . . .
 C12 C 0.3183(3) 0.8121(12) 0.6496(4) 0.0257(11) Uani 1 1 d . . . . .
 H12 H 0.2940 0.8290 0.6303 0.031 Uiso 1 1 calc R . . . .
 C2 C 0.2115(3) 0.7625(16) 0.6675(5) 0.037(3) Uani 1 1 d . . . . .
 C11 C 0.3366(3) 0.7772(12) 0.7015(4) 0.0257(11) Uani 1 1 d . . . . .
 C30 C 0.47667(14) 1.0907(8) 0.6920(3) 0.0314(9) Uani 1 1 d . . . . .
 H30 H 0.5011 1.1034 0.7045 0.038 Uiso 1 1 calc R . . . .
 C31 C 0.45422(18) 1.2079(6) 0.6709(3) 0.0314(9) Uani 1 1 d G . . . .
 H31 H 0.4633 1.3008 0.6690 0.038 Uiso 1 1 calc R . . . .
 C32 C 0.41846(17) 1.1893(7) 0.6526(3) 0.0314(9) Uani 1 1 d G . . . .
 H32 H 0.4031 1.2694 0.6382 0.038 Uiso 1 1 calc R . . . .
 C33 C 0.40516(14) 1.0534(8) 0.6554(3) 0.0314(9) Uani 1 1 d G . . . .
 H33 H 0.3807 1.0407 0.6429 0.038 Uiso 1 1 calc R . . . .
 C28 C 0.42762(18) 0.9361(6) 0.6764(3) 0.0306(8) Uani 1 1 d G . . . .
 C29 C 0.46337(17) 0.9548(7) 0.6947(3) 0.0306(8) Uani 1 1 d G . . . .
 H29 H 0.4787 0.8746 0.7091 0.037 Uiso 1 1 calc R . . . .
 C9 C 0.2861(4) 0.4929(13) 0.7056(6) 0.045(3) Uani 1 1 d . . . . .
 H9A H 0.3037 0.5030 0.6942 0.067 Uiso 1 1 calc GR . . . .
 H9B H 0.2701 0.4134 0.6875 0.067 Uiso 1 1 calc GR . . . .
 H9C H 0.2975 0.4708 0.7410 0.067 Uiso 1 1 calc GR . . . .
 C15 C 0.4113(3) 0.7776(13) 0.6742(5) 0.0306(8) Uani 1 1 d . . . . .
 C58 C 0.3645(4) 0.2801(14) 0.7126(6) 0.042(2) Uani 1 1 d . . . . .
 H58 H 0.3526 0.2471 0.6794 0.051 Uiso 1 1 calc R . . . .
 C21 C 0.4471(2) 0.5528(8) 0.7209(2) 0.0306(8) Uani 1 1 d . . . . .
 H21 H 0.4411 0.5077 0.6900 0.037 Uiso 1 1 calc R . . . .
 C16 C 0.4367(2) 0.6955(8) 0.7224(2) 0.0306(8) Uani 1 1 d G . . . .
 C17 C 0.4455(2) 0.7616(6) 0.7676(3) 0.037(2) Uani 1 1 d G . . . .
 H17 H 0.4384 0.8591 0.7687 0.045 Uiso 1 1 calc R . . . .
 C18 C 0.4646(2) 0.6849(8) 0.8112(2) 0.037(2) Uani 1 1 d G . . . .
 H18 H 0.4706 0.7301 0.8421 0.045 Uiso 1 1 calc R . . . .
 C19 C 0.4750(2) 0.5422(8) 0.8096(2) 0.046(4) Uani 1 1 d G . . . .
 H19 H 0.4881 0.4899 0.8394 0.055 Uiso 1 1 calc R . . . .
 C20 C 0.4662(2) 0.4762(6) 0.7645(3) 0.0306(8) Uani 1 1 d G . . . .
 H20 H 0.4733 0.3787 0.7634 0.037 Uiso 1 1 calc R . . . .
 C13 C 0.3438(4) 0.8158(17) 0.6339(5) 0.052(4) Uani 1 1 d . . . . .
 H13 H 0.3399 0.8332 0.6011 0.063 Uiso 1 1 calc R . . . .
 C1 C 0.1711(3) 0.7590(19) 0.6420(7) 0.063(5) Uani 1 1 d . . . . .
 H1A H 0.1624 0.8466 0.6510 0.094 Uiso 1 1 calc GR . . . .
 H1B H 0.1633 0.6719 0.6527 0.094 Uiso 1 1 calc GR . . . .
 H1C H 0.1622 0.7561 0.6061 0.094 Uiso 1 1 calc GR . . . .
 C22 C 0.4136(4) 0.7147(17) 0.6313(5) 0.0314(9) Uani 0.5 1 d . . P A 1
 C27 C 0.4364(4) 0.7524(15) 0.6127(6) 0.0314(9) Uani 0.5 1 d G . P A 1
 H27 H 0.4530 0.8280 0.6280 0.038 Uiso 0.5 1 calc R . P A 1
 C26 C 0.4349(4) 0.6797(17) 0.5719(6) 0.0306(8) Uani 0.5 1 d G . P A 1
 H26 H 0.4505 0.7055 0.5592 0.037 Uiso 0.5 1 calc R . P A 1
 C25 C 0.4105(4) 0.5692(16) 0.5496(5) 0.0306(8) Uani 0.5 1 d G . P A 1
 H25 H 0.4095 0.5194 0.5216 0.037 Uiso 0.5 1 calc R . P A 1
 C24 C 0.3877(4) 0.5314(16) 0.5681(6) 0.0306(8) Uani 0.5 1 d G . P A 1
 H24 H 0.3711 0.4559 0.5529 0.037 Uiso 0.5 1 calc R . P A 1
 C23 C 0.3893(4) 0.6041(17) 0.6090(6) 0.0306(8) Uani 0.5 1 d G . P A 1
 H23 H 0.3737 0.5783 0.6217 0.037 Uiso 0.5 1 calc R . P A 1
 C57 C 0.3757(4) 0.4204(15) 0.7233(6) 0.040(2) Uani 1 1 d . . . . .
 H57 H 0.3728 0.4803 0.6963 0.048 Uiso 1 1 calc R . . . .
 C23B C 0.3733(4) 0.5730(17) 0.6037(6) 0.0314(9) Uani 0.5 1 d . . P A 2
 H23B H 0.3602 0.5513 0.6206 0.038 Uiso 0.5 1 calc R . P A 2
 C24B C 0.3668(4) 0.4978(15) 0.5608(6) 0.0314(9) Uani 0.5 1 d G . P A 2
 H24B H 0.3493 0.4247 0.5484 0.038 Uiso 0.5 1 calc R . P A 2
 C25B C 0.3860(4) 0.5295(16) 0.5359(5) 0.0314(9) Uani 0.5 1 d G . P A 2
 H25B H 0.3816 0.4781 0.5066 0.038 Uiso 0.5 1 calc R . P A 2
 C26B C 0.4117(4) 0.6365(17) 0.5540(6) 0.0314(9) Uani 0.5 1 d G . P A 2
 H26B H 0.4249 0.6582 0.5371 0.038 Uiso 0.5 1 calc R . P A 2
 C27B C 0.4183(4) 0.7117(16) 0.5969(6) 0.0314(9) Uani 0.5 1 d G . P A 2
 H27B H 0.4358 0.7848 0.6093 0.038 Uiso 0.5 1 calc R . P A 2
 C22B C 0.3991(4) 0.6800(17) 0.6218(5) 0.0314(9) Uani 0.5 1 d G . P A 2


_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
 Co01 N002 2.009(8) . ?
 Co01 N003 2.032(10) . ?
 Co01 N004 2.026(9) . ?
 Co01 C17 2.050(8) . ?
 Co01 C18 2.239(8) . ?
 N002 C34 1.455(14) . ?
 N002 C37 1.344(14) . ?
 N003 C61 1.349(16) . ?
 N003 C57 1.357(18) . ?
 N004 C14 1.331(14) . ?
 N004 C11 1.423(15) . ?
 C34 C35 1.414(16) . ?
 C34 C10 1.366(16) . ?
 C37 C36 1.375(16) . ?
 C37 C38 1.522(16) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.408(14) . ?
 C49 C48 1.380(15) . ?
 C56 H56 0.9500 . ?
 C56 C51 1.361(17) . ?
 C56 C55 1.406(16) . ?
 C54 H54 0.9500 . ?
 C54 C53 1.366(16) . ?
 C54 C55 1.372(16) . ?
 C61 H61 0.9500 . ?
 C61 C60 1.38(2) . ?
 C50 H50 0.9500 . ?
 C50 C45 1.401(15) . ?
 C47 H47 0.9500 . ?
 C47 C46 1.396(14) . ?
 C47 C48 1.375(15) . ?
 C39 C40 1.386(17) . ?
 C39 C44 1.365(16) . ?
 C39 C38 1.589(16) . ?
 C46 H46 0.9500 . ?
 C46 C45 1.383(15) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.410(17) . ?
 C36 H36 0.9500 . ?
 C36 C35 1.422(16) . ?
 C48 H48 0.9500 . ?
 C51 C52 1.380(16) . ?
 C51 C38 1.559(16) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.392(17) . ?
 C43 C42 1.373(17) . ?
 C44 H44 0.9500 . ?
 C45 C38 1.562(13) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.409(16) . ?
 C35 H35 0.9500 . ?
 C10 C7 1.512(15) . ?
 C10 C11 1.388(16) . ?
 C60 H60 0.9500 . ?
 C60 C59 1.37(2) . ?
 C53 H53 0.9500 . ?
 C42 H42 0.9500 . ?
 C42 C41 1.385(16) . ?
 C7 C5 1.369(16) . ?
 C7 C6 1.422(16) . ?
 C41 H41 0.9500 . ?
 C55 H55 0.9500 . ?
 C5 C8 1.483(17) . ?
 C5 C3 1.438(17) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C3 H3 0.9500 . ?
 C3 C2 1.362(18) . ?
 C14 C15 1.530(16) . ?
 C14 C13 1.423(19) . ?
 C59 H59 0.9500 . ?
 C59 C58 1.370(19) . ?
 C6 C4 1.345(17) . ?
 C6 C9 1.483(17) . ?
 C4 H4 0.9500 . ?
 C4 C2 1.379(19) . ?
 C12 H12 0.9500 . ?
 C12 C11 1.443(16) . ?
 C12 C13 1.390(19) . ?
 C2 C1 1.549(17) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.3900 . ?
 C30 C29 1.3900 . ?
 C31 H31 0.9500 . ?
 C31 C32 1.3900 . ?
 C32 H32 0.9500 . ?
 C32 C33 1.3900 . ?
 C33 H33 0.9500 . ?
 C33 C28 1.3900 . ?
 C28 C29 1.3900 . ?
 C28 C15 1.601(14) . ?
 C29 H29 0.9500 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C15 C16 1.564(13) . ?
 C15 C22 1.475(15) . ?
 C15 C22B 1.691(17) . ?
 C58 H58 0.9500 . ?
 C58 C57 1.36(2) . ?
 C21 H21 0.9500 . ?
 C21 C16 1.3900 . ?
 C21 C20 1.3900 . ?
 C16 C17 1.3900 . ?
 C17 H17 0.9500 . ?
 C17 C18 1.3900 . ?
 C18 H18 0.9500 . ?
 C18 C19 1.3900 . ?
 C19 H19 0.9500 . ?
 C19 C20 1.3900 . ?
 C20 H20 0.9500 . ?
 C13 H13 0.9500 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C22 C27 1.3900 . ?
 C22 C23 1.3900 . ?
 C27 H27 0.9500 . ?
 C27 C26 1.3900 . ?
 C26 H26 0.9500 . ?
 C26 C25 1.3900 . ?
 C25 H25 0.9500 . ?
 C25 C24 1.3900 . ?
 C24 H24 0.9500 . ?
 C24 C23 1.3900 . ?
 C23 H23 0.9500 . ?
 C57 H57 0.9500 . ?
 C23B H23B 0.9500 . ?
 C23B C24B 1.3900 . ?
 C23B C22B 1.3900 . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.3900 . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.3900 . ?
 C26B H26B 0.9500 . ?
 C26B C27B 1.3900 . ?
 C27B H27B 0.9500 . ?
 C27B C22B 1.3900 . ?

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
 N002 Co01 N003 97.8(4) . . ?
 N002 Co01 N004 94.7(4) . . ?
 N002 Co01 C17 145.0(3) . . ?
 N002 Co01 C18 133.7(3) . . ?
 N003 Co01 C17 117.1(3) . . ?
 N003 Co01 C18 104.6(3) . . ?
 N004 Co01 N003 93.8(4) . . ?
 N004 Co01 C17 86.1(3) . . ?
 N004 Co01 C18 123.0(3) . . ?
 C17 Co01 C18 37.50(14) . . ?
 C34 N002 Co01 117.3(7) . . ?
 C37 N002 Co01 134.8(8) . . ?
 C37 N002 C34 106.5(9) . . ?
 C61 N003 Co01 120.3(9) . . ?
 C61 N003 C57 112.9(11) . . ?
 C57 N003 Co01 126.8(9) . . ?
 C14 N004 Co01 131.5(8) . . ?
 C14 N004 C11 106.5(9) . . ?
 C11 N004 Co01 120.8(7) . . ?
 C35 C34 N002 106.5(10) . . ?
 C10 C34 N002 125.7(10) . . ?
 C10 C34 C35 126.7(10) . . ?
 N002 C37 C36 112.8(11) . . ?
 N002 C37 C38 123.7(10) . . ?
 C36 C37 C38 123.4(10) . . ?
 C50 C49 H49 119.6 . . ?
 C48 C49 H49 119.6 . . ?
 C48 C49 C50 120.7(10) . . ?
 C51 C56 H56 120.0 . . ?
 C51 C56 C55 119.9(11) . . ?
 C55 C56 H56 120.0 . . ?
 C53 C54 H54 120.7 . . ?
 C53 C54 C55 118.5(11) . . ?
 C55 C54 H54 120.7 . . ?
 N003 C61 H61 118.2 . . ?
 N003 C61 C60 123.7(14) . . ?
 C60 C61 H61 118.2 . . ?
 C49 C50 H50 120.5 . . ?
 C45 C50 C49 119.1(10) . . ?
 C45 C50 H50 120.5 . . ?
 C46 C47 H47 120.1 . . ?
 C48 C47 H47 120.1 . . ?
 C48 C47 C46 119.8(10) . . ?
 C40 C39 C38 116.3(9) . . ?
 C44 C39 C40 119.9(11) . . ?
 C44 C39 C38 123.8(11) . . ?
 C47 C46 H46 119.5 . . ?
 C45 C46 C47 121.1(10) . . ?
 C45 C46 H46 119.5 . . ?
 C39 C40 H40 119.5 . . ?
 C39 C40 C41 120.9(11) . . ?
 C41 C40 H40 119.5 . . ?
 C37 C36 H36 126.8 . . ?
 C37 C36 C35 106.4(10) . . ?
 C35 C36 H36 126.8 . . ?
 C49 C48 H48 120.0 . . ?
 C47 C48 C49 120.0(9) . . ?
 C47 C48 H48 120.0 . . ?
 C56 C51 C52 119.0(11) . . ?
 C56 C51 C38 123.3(10) . . ?
 C52 C51 C38 117.6(10) . . ?
 C44 C43 H43 119.1 . . ?
 C42 C43 H43 119.1 . . ?
 C42 C43 C44 121.8(11) . . ?
 C39 C44 C43 119.2(11) . . ?
 C39 C44 H44 120.4 . . ?
 C43 C44 H44 120.4 . . ?
 C50 C45 C38 122.0(9) . . ?
 C46 C45 C50 119.2(9) . . ?
 C46 C45 C38 118.8(9) . . ?
 C51 C52 H52 119.7 . . ?
 C51 C52 C53 120.7(11) . . ?
 C53 C52 H52 119.7 . . ?
 C34 C35 C36 107.9(10) . . ?
 C34 C35 H35 126.1 . . ?
 C36 C35 H35 126.1 . . ?
 C34 C10 C7 115.0(10) . . ?
 C34 C10 C11 129.6(11) . . ?
 C11 C10 C7 115.4(10) . . ?
 C61 C60 H60 119.8 . . ?
 C59 C60 C61 120.3(14) . . ?
 C59 C60 H60 119.8 . . ?
 C54 C53 C52 120.3(11) . . ?
 C54 C53 H53 119.9 . . ?
 C52 C53 H53 119.9 . . ?
 C43 C42 H42 120.2 . . ?
 C43 C42 C41 119.6(12) . . ?
 C41 C42 H42 120.2 . . ?
 C5 C7 C10 119.9(10) . . ?
 C5 C7 C6 123.9(9) . . ?
 C6 C7 C10 116.2(10) . . ?
 C40 C41 H41 120.8 . . ?
 C42 C41 C40 118.5(12) . . ?
 C42 C41 H41 120.8 . . ?
 C56 C55 H55 119.3 . . ?
 C54 C55 C56 121.4(11) . . ?
 C54 C55 H55 119.3 . . ?
 C7 C5 C8 124.3(10) . . ?
 C7 C5 C3 116.3(11) . . ?
 C3 C5 C8 119.4(11) . . ?
 C37 C38 C39 108.2(9) . . ?
 C37 C38 C51 108.8(9) . . ?
 C37 C38 C45 114.4(9) . . ?
 C51 C38 C39 109.8(9) . . ?
 C45 C38 C39 112.2(8) . . ?
 C45 C38 C51 103.3(9) . . ?
 C5 C8 H8A 109.5 . . ?
 C5 C8 H8B 109.5 . . ?
 C5 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C5 C3 H3 119.3 . . ?
 C2 C3 C5 121.4(13) . . ?
 C2 C3 H3 119.3 . . ?
 N004 C14 C15 123.9(10) . . ?
 N004 C14 C13 111.4(11) . . ?
 C13 C14 C15 124.7(11) . . ?
 C60 C59 H59 121.2 . . ?
 C60 C59 C58 117.6(14) . . ?
 C58 C59 H59 121.2 . . ?
 C7 C6 C9 121.7(10) . . ?
 C4 C6 C7 114.8(11) . . ?
 C4 C6 C9 123.4(11) . . ?
 C6 C4 H4 117.1 . . ?
 C6 C4 C2 125.8(12) . . ?
 C2 C4 H4 117.1 . . ?
 C11 C12 H12 127.3 . . ?
 C13 C12 H12 127.3 . . ?
 C13 C12 C11 105.4(11) . . ?
 C3 C2 C4 117.7(11) . . ?
 C3 C2 C1 120.2(13) . . ?
 C4 C2 C1 122.1(13) . . ?
 N004 C11 C12 108.9(9) . . ?
 C10 C11 N004 123.5(10) . . ?
 C10 C11 C12 127.3(11) . . ?
 C31 C30 H30 120.0 . . ?
 C31 C30 C29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C30 C31 C32 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C33 C32 H32 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C32 C33 C28 120.0 . . ?
 C28 C33 H33 120.0 . . ?
 C33 C28 C15 118.8(6) . . ?
 C29 C28 C33 120.0 . . ?
 C29 C28 C15 120.9(6) . . ?
 C30 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C6 C9 H9A 109.5 . . ?
 C6 C9 H9B 109.5 . . ?
 C6 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C14 C15 C28 110.8(9) . . ?
 C14 C15 C16 106.0(8) . . ?
 C14 C15 C22B 100.6(10) . . ?
 C28 C15 C22B 117.3(9) . . ?
 C16 C15 C28 107.0(9) . . ?
 C16 C15 C22B 114.5(10) . . ?
 C22 C15 C14 121.6(12) . . ?
 C22 C15 C28 100.6(9) . . ?
 C22 C15 C16 110.1(10) . . ?
 C59 C58 H58 121.0 . . ?
 C57 C58 C59 117.9(15) . . ?
 C57 C58 H58 121.0 . . ?
 C16 C21 H21 120.0 . . ?
 C16 C21 C20 120.0 . . ?
 C20 C21 H21 120.0 . . ?
 C21 C16 C15 121.1(6) . . ?
 C21 C16 C17 120.0 . . ?
 C17 C16 C15 118.5(6) . . ?
 Co01 C17 H17 87.6 . . ?
 C16 C17 Co01 103.8(4) . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 Co01 78.6(3) . . ?
 C18 C17 C16 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 Co01 C18 H18 95.3 . . ?
 C17 C18 Co01 63.9(3) . . ?
 C17 C18 H18 120.0 . . ?
 C17 C18 C19 120.0 . . ?
 C19 C18 Co01 110.4(3) . . ?
 C19 C18 H18 120.0 . . ?
 C18 C19 H19 120.0 . . ?
 C20 C19 C18 120.0 . . ?
 C20 C19 H19 120.0 . . ?
 C21 C20 H20 120.0 . . ?
 C19 C20 C21 120.0 . . ?
 C19 C20 H20 120.0 . . ?
 C14 C13 H13 126.2 . . ?
 C12 C13 C14 107.7(12) . . ?
 C12 C13 H13 126.2 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C27 C22 C15 128.0(11) . . ?
 C27 C22 C23 120.0 . . ?
 C23 C22 C15 112.0(11) . . ?
 C22 C27 H27 120.0 . . ?
 C22 C27 C26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C25 C26 C27 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C26 C25 H25 120.0 . . ?
 C26 C25 C24 120.0 . . ?
 C24 C25 H25 120.0 . . ?
 C25 C24 H24 120.0 . . ?
 C25 C24 C23 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 N003 C57 C58 127.0(13) . . ?
 N003 C57 H57 116.5 . . ?
 C58 C57 H57 116.5 . . ?
 C24B C23B H23B 120.0 . . ?
 C24B C23B C22B 120.0 . . ?
 C22B C23B H23B 120.0 . . ?
 C23B C24B H24B 120.0 . . ?
 C25B C24B C23B 120.0 . . ?
 C25B C24B H24B 120.0 . . ?
 C24B C25B H25B 120.0 . . ?
 C24B C25B C26B 120.0 . . ?
 C26B C25B H25B 120.0 . . ?
 C25B C26B H26B 120.0 . . ?
 C27B C26B C25B 120.0 . . ?
 C27B C26B H26B 120.0 . . ?
 C26B C27B H27B 120.0 . . ?
 C26B C27B C22B 120.0 . . ?
 C22B C27B H27B 120.0 . . ?
 C23B C22B C15 126.3(9) . . ?
 C27B C22B C15 113.7(9) . . ?
 C27B C22B C23B 120.0 . . ?

_smtbx_masks_special_details      ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.250 -0.419 0.500 584.7 120.6 ?
 2 0.250 -0.271 0.000 584.7 120.6 ?
 3 0.750 -0.489 0.500 584.7 120.6 ?
 4 0.750 -0.520 0.000 584.7 120.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
