# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Co-tmp-CN2_TPP_100K
_database_code_depnum_ccdc_archive 'CCDC 1518172'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Co-tmp-CN2_TPP_100K 
;
PROBLEM: Short Inter D...A Contact  O2     ..  O1A     ..       1.99 Ang.
RESPONSE: This is due to low precision of the atomic coordinate of  the oxygen atom (O1A) of a severely disordered acetone molecule.
;
# Added during the CSD deposition process: Monday 21 November 2016 08:13 AM
# end Validation Reply Form

_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Co N6, C24 H20 P, 0.5(C3 H6 O), O'
_chemical_formula_sum            'C51.50 H45 Co N6 O1.50 P'
_chemical_formula_weight         861.83
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0125(9)
_cell_length_b                   13.6844(10)
_cell_length_c                   14.8622(11)
_cell_angle_alpha                65.6430(10)
_cell_angle_beta                 69.3160(10)
_cell_angle_gamma                77.5240(10)
_cell_volume                     2075.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1151 before and 0.0297 after correction. The Ratio of minimum to maximum transmission is 0.9501. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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                8825
_reflns_number_total             9517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+1.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1022
_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. Same fragment restrains
{O1A, C1A, C2A, C3A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1B, C1B, C2B, C3B}
3. Others
 Fixed Sof: O1A(0.25) C1A(0.25) C2A(0.25) H2A1(0.25) H2A2(0.25) H2A3(0.25)
 C3A(0.25) H3A1(0.25) H3A2(0.25) H3A3(0.25) O1B(0.25) C1B(0.25) C2B(0.25)
 H2B1(0.25) H2B2(0.25) H2B3(0.25) C3B(0.25) H3B1(0.25) H3B2(0.25) H3B3(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C2A(H2A1,H2A2,H2A3), C3A(H3A1,H3A2,H3A3), C2B(H2B1,H2B2,H2B3), C3B(H3B1,
 H3B2,H3B3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.39206(2) 0.57524(2) 0.25087(2) 0.01191(7) Uani 1 1 d . . . . .
N1 N 0.37328(12) 0.53633(11) 0.14597(10) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.33598(12) 0.43876(11) 0.35526(10) 0.0147(3) Uani 1 1 d . . . . .
N3 N 0.41047(12) 0.61433(10) 0.35557(10) 0.0138(2) Uani 1 1 d . . . . .
N4 N 0.44927(12) 0.71119(11) 0.14568(10) 0.0154(3) Uani 1 1 d . . . . .
N5 N 0.13556(13) 0.68298(12) 0.28211(12) 0.0215(3) Uani 1 1 d . . . . .
N6 N 0.65053(12) 0.47107(11) 0.22163(10) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.36064(14) 0.60588(14) 0.05191(12) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.34523(15) 0.54586(16) -0.00243(13) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.3310 0.5749 -0.0679 0.026 Uiso 1 1 calc R . . . .
C3 C 0.35479(15) 0.44099(15) 0.05718(13) 0.0213(3) Uani 1 1 d . . . . .
H3 H 0.3529 0.3820 0.0399 0.026 Uiso 1 1 calc R . . . .
C4 C 0.36849(14) 0.43450(14) 0.15212(13) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.35990(14) 0.34243(13) 0.24110(14) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.33522(14) 0.34804(13) 0.33810(13) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.28771(15) 0.26414(13) 0.43503(14) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.2807 0.1923 0.4451 0.025 Uiso 1 1 calc R . . . .
C8 C 0.25471(15) 0.30620(14) 0.50976(13) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.2164 0.2707 0.5813 0.025 Uiso 1 1 calc R . . . .
C9 C 0.28894(14) 0.41527(13) 0.45973(12) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.29080(14) 0.48024(13) 0.51089(12) 0.0167(3) Uani 1 1 d . . . . .
C11 C 0.35745(14) 0.56981(13) 0.46009(12) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.39474(15) 0.62042(13) 0.51155(13) 0.0190(3) Uani 1 1 d . . . . .
H12 H 0.3691 0.6062 0.5837 0.023 Uiso 1 1 calc R . . . .
C13 C 0.47294(15) 0.69183(13) 0.43786(13) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.5149 0.7353 0.4489 0.023 Uiso 1 1 calc R . . . .
C14 C 0.48108(14) 0.68997(13) 0.33939(12) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.53979(14) 0.76231(13) 0.24284(13) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.51733(14) 0.77462(13) 0.15264(13) 0.0173(3) Uani 1 1 d . . . . .
C17 C 0.54764(17) 0.86454(14) 0.05637(14) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.5977 0.9186 0.0391 0.028 Uiso 1 1 calc R . . . .
C18 C 0.49151(17) 0.85776(14) -0.00511(14) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.4916 0.9081 -0.0722 0.029 Uiso 1 1 calc R . . . .
C19 C 0.43155(15) 0.76011(13) 0.05006(12) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.37735(15) 0.71525(14) 0.00840(13) 0.0204(3) Uani 1 1 d . . . . .
C21 C 0.35600(17) 0.23544(15) 0.23556(16) 0.0262(4) Uani 1 1 d . . . . .
H21A H 0.3942 0.1781 0.2843 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.3985 0.2374 0.1652 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.2727 0.2214 0.2536 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.23418(16) 0.44504(15) 0.62639(12) 0.0221(3) Uani 1 1 d . . . . .
H22A H 0.2037 0.5086 0.6453 0.033 Uiso 1 1 calc GR . . . .
H22B H 0.2939 0.4023 0.6615 0.033 Uiso 1 1 calc GR . . . .
H22C H 0.1681 0.4013 0.6474 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.61736(18) 0.83898(15) 0.23800(15) 0.0270(4) Uani 1 1 d . . . . .
H23A H 0.6774 0.8614 0.1700 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.6574 0.8028 0.2919 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.5676 0.9024 0.2490 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.34766(19) 0.78214(18) -0.09158(15) 0.0326(4) Uani 1 1 d . . . . .
H24A H 0.3658 0.8566 -0.1141 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.2626 0.7806 -0.0807 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.3954 0.7526 -0.1448 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.23028(15) 0.64227(13) 0.27190(12) 0.0159(3) Uani 1 1 d . . . . .
C26 C 0.55382(14) 0.50988(12) 0.23076(11) 0.0138(3) Uani 1 1 d . . . . .
P1 P 0.01043(4) 0.80876(3) 0.74202(3) 0.01604(9) Uani 1 1 d . . . . .
C27 C 0.15846(14) 0.85257(13) 0.69105(12) 0.0177(3) Uani 1 1 d . . . . .
C28 C 0.25538(15) 0.77745(14) 0.67693(13) 0.0197(3) Uani 1 1 d . . . . .
H28 H 0.2426 0.7059 0.6906 0.024 Uiso 1 1 calc R . . . .
C29 C 0.37063(15) 0.80782(15) 0.64276(13) 0.0224(3) Uani 1 1 d . . . . .
H29 H 0.4371 0.7570 0.6332 0.027 Uiso 1 1 calc R . . . .
C30 C 0.38851(16) 0.91239(16) 0.62259(13) 0.0263(4) Uani 1 1 d . . . . .
H30 H 0.4675 0.9332 0.5987 0.032 Uiso 1 1 calc R . . . .
C31 C 0.29221(18) 0.98690(15) 0.63697(15) 0.0289(4) Uani 1 1 d . . . . .
H31 H 0.3055 1.0583 0.6234 0.035 Uiso 1 1 calc R . . . .
C32 C 0.17664(16) 0.95784(14) 0.67108(14) 0.0242(4) Uani 1 1 d . . . . .
H32 H 0.1105 1.0089 0.6808 0.029 Uiso 1 1 calc R . . . .
C33 C -0.09551(15) 0.92306(13) 0.71344(16) 0.0253(4) Uani 1 1 d . . . . .
C34 C -0.13088(19) 0.98631(16) 0.7740(2) 0.0378(5) Uani 1 1 d . . . . .
H34 H -0.0997 0.9688 0.8299 0.045 Uiso 1 1 calc R . . . .
C35 C -0.2127(2) 1.07565(18) 0.7513(2) 0.0508(7) Uani 1 1 d . . . . .
H35 H -0.2371 1.1196 0.7915 0.061 Uiso 1 1 calc R . . . .
C36 C -0.2578(2) 1.10000(18) 0.6709(2) 0.0544(8) Uani 1 1 d . . . . .
H36 H -0.3137 1.1607 0.6561 0.065 Uiso 1 1 calc R . . . .
C37 C -0.22315(19) 1.03763(19) 0.61133(19) 0.0475(7) Uani 1 1 d . . . . .
H37 H -0.2555 1.0554 0.5562 0.057 Uiso 1 1 calc R . . . .
C38 C -0.14100(17) 0.94866(16) 0.63152(16) 0.0322(5) Uani 1 1 d . . . . .
H38 H -0.1163 0.9060 0.5900 0.039 Uiso 1 1 calc R . . . .
C39 C 0.00297(14) 0.71820(13) 0.68584(13) 0.0177(3) Uani 1 1 d . . . . .
C40 C 0.05497(16) 0.74100(16) 0.57978(14) 0.0251(4) Uani 1 1 d . . . . .
H40 H 0.1001 0.8018 0.5379 0.030 Uiso 1 1 calc R . . . .
C41 C 0.04025(17) 0.67427(17) 0.53610(15) 0.0295(4) Uani 1 1 d . . . . .
H41 H 0.0746 0.6897 0.4640 0.035 Uiso 1 1 calc R . . . .
C42 C -0.02448(16) 0.58517(17) 0.59776(16) 0.0277(4) Uani 1 1 d . . . . .
H42 H -0.0344 0.5399 0.5674 0.033 Uiso 1 1 calc R . . . .
C43 C -0.07485(16) 0.56120(15) 0.70291(15) 0.0246(4) Uani 1 1 d . . . . .
H43 H -0.1183 0.4994 0.7446 0.029 Uiso 1 1 calc R . . . .
C44 C -0.06159(14) 0.62795(13) 0.74740(13) 0.0189(3) Uani 1 1 d . . . . .
H44 H -0.0964 0.6121 0.8195 0.023 Uiso 1 1 calc R . . . .
C45 C -0.02627(15) 0.73943(13) 0.87934(13) 0.0184(3) Uani 1 1 d . . . . .
C46 C -0.14527(15) 0.73812(14) 0.94092(14) 0.0218(3) Uani 1 1 d . . . . .
H46 H -0.2063 0.7809 0.9114 0.026 Uiso 1 1 calc R . . . .
C47 C -0.17375(17) 0.67415(16) 1.04516(15) 0.0277(4) Uani 1 1 d . . . . .
H47 H -0.2546 0.6726 1.0871 0.033 Uiso 1 1 calc R . . . .
C48 C -0.0851(2) 0.61280(19) 1.08825(16) 0.0398(5) Uani 1 1 d . . . . .
H48 H -0.1051 0.5692 1.1598 0.048 Uiso 1 1 calc R . . . .
C49 C 0.0332(2) 0.6144(2) 1.02757(17) 0.0469(6) Uani 1 1 d . . . . .
H49 H 0.0940 0.5728 1.0579 0.056 Uiso 1 1 calc R . . . .
C50 C 0.06279(17) 0.67682(17) 0.92278(15) 0.0324(4) Uani 1 1 d . . . . .
H50 H 0.1436 0.6767 0.8809 0.039 Uiso 1 1 calc R . . . .
O1A O 0.0235(18) 0.8887(16) 0.1022(14) 0.147(6) Uiso 0.25 1 d D . P A -1
C1A C 0.0201(10) 0.9755(9) 0.0118(9) 0.049(3) Uiso 0.25 1 d D . P A -1
C2A C -0.0940(17) 1.0122(18) 0.0254(16) 0.091(5) Uiso 0.25 1 d D . P A -1
H2A1 H -0.1370 0.9642 0.0177 0.137 Uiso 0.25 1 calc GR . P A -1
H2A2 H -0.1002 1.0847 -0.0264 0.137 Uiso 0.25 1 calc GR . P A -1
H2A3 H -0.1291 1.0147 0.0948 0.137 Uiso 0.25 1 calc GR . P A -1
C3A C 0.1098(14) 1.0388(15) -0.0362(13) 0.077(4) Uiso 0.25 1 d D . P A -1
H3A1 H 0.1416 1.0457 -0.1088 0.115 Uiso 0.25 1 calc GR . P A -1
H3A2 H 0.1731 1.0072 -0.0026 0.115 Uiso 0.25 1 calc GR . P A -1
H3A3 H 0.0810 1.1101 -0.0324 0.115 Uiso 0.25 1 calc GR . P A -1
O1B O -0.0364(19) 1.0093(17) 0.0957(15) 0.167(7) Uiso 0.25 1 d D . P B -2
C1B C -0.0606(17) 1.0797(15) 0.0100(14) 0.088(5) Uiso 0.25 1 d D . P B -2
C2B C -0.145(2) 1.051(2) -0.018(2) 0.144(10) Uiso 0.25 1 d D . P B -2
H2B1 H -0.1405 1.0951 -0.0897 0.217 Uiso 0.25 1 calc GR . P B -2
H2B2 H -0.2248 1.0614 0.0274 0.217 Uiso 0.25 1 calc GR . P B -2
H2B3 H -0.1278 0.9746 -0.0096 0.217 Uiso 0.25 1 calc GR . P B -2
C3B C -0.0041(19) 1.1622(17) -0.0832(15) 0.109(6) Uiso 0.25 1 d D . P B -2
H3B1 H 0.0604 1.1296 -0.1272 0.164 Uiso 0.25 1 calc GR . P B -2
H3B2 H 0.0289 1.2100 -0.0665 0.164 Uiso 0.25 1 calc GR . P B -2
H3B3 H -0.0628 1.2038 -0.1199 0.164 Uiso 0.25 1 calc GR . P B -2
O2 O -0.0709(3) 0.8285(3) 0.2501(3) 0.1190(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9366(13) . ?
Co1 N2 1.9401(14) . ?
Co1 N3 1.9331(13) . ?
Co1 N4 1.9421(14) . ?
Co1 C25 1.9372(16) . ?
Co1 C26 1.9299(16) . ?
N1 C1 1.369(2) . ?
N1 C4 1.371(2) . ?
N2 C6 1.369(2) . ?
N2 C9 1.371(2) . ?
N3 C11 1.370(2) . ?
N3 C14 1.371(2) . ?
N4 C16 1.369(2) . ?
N4 C19 1.371(2) . ?
N5 C25 1.141(2) . ?
N6 C26 1.154(2) . ?
C1 C2 1.442(2) . ?
C1 C20 1.392(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.442(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.397(2) . ?
C5 C21 1.511(2) . ?
C6 C7 1.434(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.443(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.395(2) . ?
C10 C22 1.509(2) . ?
C11 C12 1.442(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.442(2) . ?
C14 C15 1.397(2) . ?
C15 C16 1.396(2) . ?
C15 C23 1.512(2) . ?
C16 C17 1.438(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.439(2) . ?
C19 C20 1.398(2) . ?
C20 C24 1.511(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P1 C27 1.7971(17) . ?
P1 C33 1.7945(17) . ?
P1 C39 1.7877(17) . ?
P1 C45 1.7910(17) . ?
C27 C28 1.394(2) . ?
C27 C32 1.396(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(3) . ?
C33 C38 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(2) . ?
C39 C44 1.394(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(2) . ?
C45 C50 1.390(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
O1A C1A 1.385(19) . ?
C1A C2A 1.33(2) . ?
C1A C3A 1.33(2) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O1B C1B 1.33(2) . ?
C1B C2B 1.39(2) . ?
C1B C3B 1.42(2) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?

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
N1 Co1 N2 89.94(6) . . ?
N1 Co1 N4 89.77(6) . . ?
N1 Co1 C25 89.56(6) . . ?
N2 Co1 N4 179.49(6) . . ?
N3 Co1 N1 179.86(6) . . ?
N3 Co1 N2 90.10(6) . . ?
N3 Co1 N4 90.20(6) . . ?
N3 Co1 C25 90.30(6) . . ?
C25 Co1 N2 90.94(6) . . ?
C25 Co1 N4 89.47(6) . . ?
C26 Co1 N1 91.25(6) . . ?
C26 Co1 N2 89.42(6) . . ?
C26 Co1 N3 88.88(6) . . ?
C26 Co1 N4 90.17(6) . . ?
C26 Co1 C25 179.11(6) . . ?
C1 N1 Co1 126.27(11) . . ?
C1 N1 C4 107.01(13) . . ?
C4 N1 Co1 126.72(11) . . ?
C6 N2 Co1 126.27(11) . . ?
C6 N2 C9 107.19(13) . . ?
C9 N2 Co1 126.54(11) . . ?
C11 N3 Co1 126.37(11) . . ?
C11 N3 C14 107.20(13) . . ?
C14 N3 Co1 126.42(11) . . ?
C16 N4 Co1 126.09(11) . . ?
C16 N4 C19 107.36(14) . . ?
C19 N4 Co1 126.53(12) . . ?
N1 C1 C2 109.39(15) . . ?
N1 C1 C20 125.59(15) . . ?
C20 C1 C2 124.40(15) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 106.98(15) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.53(15) . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C3 108.97(15) . . ?
N1 C4 C5 124.95(15) . . ?
C5 C4 C3 125.41(16) . . ?
C4 C5 C6 121.72(15) . . ?
C4 C5 C21 118.78(15) . . ?
C6 C5 C21 118.65(16) . . ?
N2 C6 C5 125.29(15) . . ?
N2 C6 C7 109.28(15) . . ?
C5 C6 C7 124.81(15) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.45(15) . . ?
C8 C7 H7 126.3 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 C9 106.80(15) . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 109.15(14) . . ?
N2 C9 C10 125.13(15) . . ?
C10 C9 C8 125.05(15) . . ?
C9 C10 C22 119.54(15) . . ?
C11 C10 C9 121.24(14) . . ?
C11 C10 C22 118.67(15) . . ?
N3 C11 C10 125.83(14) . . ?
N3 C11 C12 109.27(14) . . ?
C10 C11 C12 124.39(15) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.05(14) . . ?
C13 C12 H12 126.5 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.43(15) . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C13 108.99(14) . . ?
N3 C14 C15 125.30(14) . . ?
C15 C14 C13 125.30(15) . . ?
C14 C15 C23 118.79(15) . . ?
C16 C15 C14 121.68(15) . . ?
C16 C15 C23 119.06(15) . . ?
N4 C16 C15 125.30(15) . . ?
N4 C16 C17 109.10(15) . . ?
C15 C16 C17 125.06(16) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.21(16) . . ?
C18 C17 H17 126.4 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.30(15) . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C18 108.91(15) . . ?
N4 C19 C20 125.15(15) . . ?
C20 C19 C18 125.47(15) . . ?
C1 C20 C19 120.91(15) . . ?
C1 C20 C24 118.32(16) . . ?
C19 C20 C24 120.45(17) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 Co1 178.57(16) . . ?
N6 C26 Co1 177.79(13) . . ?
C33 P1 C27 109.71(8) . . ?
C39 P1 C27 109.59(8) . . ?
C39 P1 C33 109.90(9) . . ?
C39 P1 C45 108.26(8) . . ?
C45 P1 C27 110.35(8) . . ?
C45 P1 C33 109.01(9) . . ?
C28 C27 P1 118.48(13) . . ?
C28 C27 C32 120.49(16) . . ?
C32 C27 P1 120.95(13) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.62(16) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.82(17) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.56(17) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.32(17) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.20(17) . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P1 119.06(16) . . ?
C38 C33 P1 120.34(16) . . ?
C38 C33 C34 120.60(18) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.5 . . ?
C37 C38 C33 119.0(2) . . ?
C37 C38 H38 120.5 . . ?
C40 C39 P1 120.38(14) . . ?
C44 C39 P1 119.44(13) . . ?
C44 C39 C40 120.07(16) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.58(18) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.92(18) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.89(17) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.71(18) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.82(16) . . ?
C43 C44 H44 120.1 . . ?
C46 C45 P1 120.31(13) . . ?
C50 C45 P1 119.30(13) . . ?
C50 C45 C46 119.98(16) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.69(17) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.21(17) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.28(19) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 120.2 . . ?
C49 C50 C45 119.69(18) . . ?
C49 C50 H50 120.2 . . ?
C2A C1A O1A 105.6(14) . . ?
C2A C1A C3A 123.7(13) . . ?
C3A C1A O1A 118.5(13) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O1B C1B C2B 115.2(18) . . ?
O1B C1B C3B 138.5(19) . . ?
C2B C1B C3B 102.9(17) . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B C3B H3B1 109.5 . . ?
C1B C3B H3B2 109.5 . . ?
C1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -178.17(11) . . . . ?
Co1 N1 C1 C20 10.5(2) . . . . ?
Co1 N1 C4 C3 -179.59(11) . . . . ?
Co1 N1 C4 C5 9.4(2) . . . . ?
Co1 N2 C6 C5 -9.1(2) . . . . ?
Co1 N2 C6 C7 179.62(11) . . . . ?
Co1 N2 C9 C8 178.15(10) . . . . ?
Co1 N2 C9 C10 -10.9(2) . . . . ?
Co1 N3 C11 C10 7.4(2) . . . . ?
Co1 N3 C11 C12 179.50(10) . . . . ?
Co1 N3 C14 C13 -177.93(10) . . . . ?
Co1 N3 C14 C15 9.2(2) . . . . ?
Co1 N4 C16 C15 -11.9(2) . . . . ?
Co1 N4 C16 C17 176.22(11) . . . . ?
Co1 N4 C19 C18 -178.29(11) . . . . ?
Co1 N4 C19 C20 -5.9(2) . . . . ?
N1 C1 C2 C3 -3.03(19) . . . . ?
N1 C1 C20 C19 12.4(3) . . . . ?
N1 C1 C20 C24 -174.05(16) . . . . ?
N1 C4 C5 C6 10.9(3) . . . . ?
N1 C4 C5 C21 -179.75(15) . . . . ?
N2 C6 C7 C8 2.87(19) . . . . ?
N2 C9 C10 C11 -9.4(2) . . . . ?
N2 C9 C10 C22 179.25(14) . . . . ?
N3 C11 C12 C13 -2.19(17) . . . . ?
N3 C14 C15 C16 9.6(2) . . . . ?
N3 C14 C15 C23 -178.33(15) . . . . ?
N4 C16 C17 C18 3.7(2) . . . . ?
N4 C19 C20 C1 -14.8(3) . . . . ?
N4 C19 C20 C24 171.79(16) . . . . ?
C1 N1 C4 C3 1.21(17) . . . . ?
C1 N1 C4 C5 -169.82(15) . . . . ?
C1 C2 C3 C4 3.65(18) . . . . ?
C2 C1 C20 C19 -157.63(16) . . . . ?
C2 C1 C20 C24 15.9(3) . . . . ?
C2 C3 C4 N1 -3.15(19) . . . . ?
C2 C3 C4 C5 167.83(16) . . . . ?
C3 C4 C5 C6 -158.65(16) . . . . ?
C3 C4 C5 C21 10.7(2) . . . . ?
C4 N1 C1 C2 1.04(17) . . . . ?
C4 N1 C1 C20 -170.26(16) . . . . ?
C4 C5 C6 N2 -11.1(3) . . . . ?
C4 C5 C6 C7 158.91(16) . . . . ?
C5 C6 C7 C8 -168.47(15) . . . . ?
C6 N2 C9 C8 -1.40(17) . . . . ?
C6 N2 C9 C10 169.59(15) . . . . ?
C6 C7 C8 C9 -3.58(18) . . . . ?
C7 C8 C9 N2 3.20(18) . . . . ?
C7 C8 C9 C10 -167.81(15) . . . . ?
C8 C9 C10 C11 160.22(15) . . . . ?
C8 C9 C10 C22 -11.2(2) . . . . ?
C9 N2 C6 C5 170.46(15) . . . . ?
C9 N2 C6 C7 -0.83(17) . . . . ?
C9 C10 C11 N3 11.2(2) . . . . ?
C9 C10 C11 C12 -159.72(15) . . . . ?
C10 C11 C12 C13 170.03(15) . . . . ?
C11 N3 C14 C13 0.71(16) . . . . ?
C11 N3 C14 C15 -172.20(15) . . . . ?
C11 C12 C13 C14 2.54(17) . . . . ?
C12 C13 C14 N3 -2.11(18) . . . . ?
C12 C13 C14 C15 170.81(15) . . . . ?
C13 C14 C15 C16 -162.16(15) . . . . ?
C13 C14 C15 C23 9.9(2) . . . . ?
C14 N3 C11 C10 -171.22(15) . . . . ?
C14 N3 C11 C12 0.86(16) . . . . ?
C14 C15 C16 N4 -8.1(2) . . . . ?
C14 C15 C16 C17 162.47(16) . . . . ?
C15 C16 C17 C18 -168.24(16) . . . . ?
C16 N4 C19 C18 0.30(18) . . . . ?
C16 N4 C19 C20 172.74(16) . . . . ?
C16 C17 C18 C19 -3.4(2) . . . . ?
C17 C18 C19 N4 2.0(2) . . . . ?
C17 C18 C19 C20 -170.41(17) . . . . ?
C18 C19 C20 C1 156.41(17) . . . . ?
C18 C19 C20 C24 -17.0(3) . . . . ?
C19 N4 C16 C15 169.49(15) . . . . ?
C19 N4 C16 C17 -2.38(18) . . . . ?
C20 C1 C2 C3 168.40(16) . . . . ?
C21 C5 C6 N2 179.60(15) . . . . ?
C21 C5 C6 C7 -10.4(2) . . . . ?
C22 C10 C11 N3 -177.34(14) . . . . ?
C22 C10 C11 C12 11.7(2) . . . . ?
C23 C15 C16 N4 179.84(15) . . . . ?
C23 C15 C16 C17 -9.5(2) . . . . ?
P1 C27 C28 C29 -176.69(13) . . . . ?
P1 C27 C32 C31 176.63(14) . . . . ?
P1 C33 C34 C35 179.56(17) . . . . ?
P1 C33 C38 C37 179.89(15) . . . . ?
P1 C39 C40 C41 -174.94(14) . . . . ?
P1 C39 C44 C43 175.52(13) . . . . ?
P1 C45 C46 C47 172.57(14) . . . . ?
P1 C45 C50 C49 -173.6(2) . . . . ?
C27 P1 C33 C34 -78.79(17) . . . . ?
C27 P1 C33 C38 100.72(15) . . . . ?
C27 P1 C39 C40 -43.79(16) . . . . ?
C27 P1 C39 C44 140.22(13) . . . . ?
C27 P1 C45 C46 152.74(14) . . . . ?
C27 P1 C45 C50 -34.60(18) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C32 C27 C28 C29 0.0(3) . . . . ?
C33 P1 C27 C28 -160.97(14) . . . . ?
C33 P1 C27 C32 22.36(18) . . . . ?
C33 P1 C39 C40 76.84(15) . . . . ?
C33 P1 C39 C44 -99.14(14) . . . . ?
C33 P1 C45 C46 32.19(16) . . . . ?
C33 P1 C45 C50 -155.15(16) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C33 C38 C37 -0.6(3) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C33 0.7(3) . . . . ?
C38 C33 C34 C35 0.0(3) . . . . ?
C39 P1 C27 C28 -40.22(15) . . . . ?
C39 P1 C27 C32 143.11(14) . . . . ?
C39 P1 C33 C34 160.65(15) . . . . ?
C39 P1 C33 C38 -19.84(17) . . . . ?
C39 P1 C45 C46 -87.33(15) . . . . ?
C39 P1 C45 C50 85.34(17) . . . . ?
C39 C40 C41 C42 -0.7(3) . . . . ?
C40 C39 C44 C43 -0.5(2) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C42 C43 C44 C39 -0.4(2) . . . . ?
C44 C39 C40 C41 1.0(3) . . . . ?
C45 P1 C27 C28 78.91(15) . . . . ?
C45 P1 C27 C32 -97.76(15) . . . . ?
C45 P1 C33 C34 42.15(18) . . . . ?
C45 P1 C33 C38 -138.34(15) . . . . ?
C45 P1 C39 C40 -164.20(14) . . . . ?
C45 P1 C39 C44 19.81(15) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C45 C50 C49 -0.9(3) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C47 C48 C49 C50 -0.8(4) . . . . ?
C48 C49 C50 C45 1.4(4) . . . . ?
C50 C45 C46 C47 0.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_polymer_acetone_100K1
_database_code_depnum_ccdc_archive 'CCDC 1518173'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_audit_creation_date             2015-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C100 H80 Co4 N20), C3 H6 O'
_chemical_formula_sum            'C28 H26 Co N5 O'
_chemical_formula_weight         507.47
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.7053(17)
_cell_length_b                   19.130(3)
_cell_length_c                   11.7373(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.655(2)
_cell_angle_gamma                90
_cell_volume                     2388.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.236
_cell_measurement_theta_min      2.186
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.958251
_exptl_absorpt_correction_T_min  0.848790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0706 before and 0.0579 after correction.
 The Ratio of minimum to maximum transmission is 0.89.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 52132 reflections, Rint = 0.0985
 (19464 with I > 3sig(I), Rint = 0.0683)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8733
_reflns_number_total             11380
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 3201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     719
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.075
_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)+(0.0572P)²+4.1082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1581
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(5) 0.15(3) 0.03(3) 0.00(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O1A, C51A, C52, C53} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1B, C51B, C52, C53}
{O1A, C51A, C52, C53} sigma for 1-2: 0.02, 1-3: 0.04
as
{O2, C54, C55, C56}
5. Others
 Sof(O1B)=Sof(C51B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=1-FVAR(1)
 Sof(O1A)=Sof(C51A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C27(H27), C28(H28), C32(H32), C33(H33), C37(H37), C38(H38), C42(H42), C43(H43)
6.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C52(H52A,H52B,H52C), C52(H52D,H52E,H52F), C53(H53A,H53B,H53C),
 C53(H53D,H53E,H53F), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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
Co1 Co -0.05899(10) 0.53473(7) 0.49616(9) 0.0307(3) Uani 1 1 d . U . . .
N1 N 0.0269(7) 0.5661(4) 0.6711(6) 0.0334(17) Uani 1 1 d . U . . .
N2 N -0.2196(7) 0.5459(5) 0.5046(7) 0.048(2) Uani 1 1 d . U . . .
N3 N -0.1446(7) 0.5046(5) 0.3237(7) 0.049(2) Uani 1 1 d . U . . .
N4 N 0.1033(6) 0.5230(4) 0.4875(6) 0.0287(16) Uani 1 1 d . U . . .
N5 N -0.0573(7) 0.6849(5) 0.4282(6) 0.0348(16) Uani 1 1 d . U . . .
C1 C 0.1551(9) 0.5606(5) 0.7444(8) 0.041(2) Uani 1 1 d . U . . .
C2 C 0.1814(12) 0.5921(7) 0.8647(9) 0.059(3) Uani 1 1 d . U . . .
H2 H 0.2607 0.5948 0.9346 0.071 Uiso 1 1 calc R . . . .
C3 C 0.0730(12) 0.6166(6) 0.8579(9) 0.057(3) Uani 1 1 d . U . . .
H3 H 0.0619 0.6414 0.9227 0.069 Uiso 1 1 calc R . . . .
C4 C -0.0241(10) 0.6001(6) 0.7391(8) 0.045(2) Uani 1 1 d . U . . .
C5 C -0.1509(11) 0.6121(7) 0.7041(11) 0.054(3) Uani 1 1 d . U . . .
C6 C -0.2416(10) 0.5834(7) 0.5968(11) 0.054(3) Uani 1 1 d . U . . .
C7 C -0.3705(11) 0.5787(8) 0.5717(14) 0.073(3) Uani 1 1 d . U . . .
H7 H -0.4100 0.5992 0.6197 0.087 Uiso 1 1 calc R . . . .
C8 C -0.4266(10) 0.5404(9) 0.4680(12) 0.077(3) Uani 1 1 d . U . . .
H8 H -0.5133 0.5286 0.4290 0.092 Uiso 1 1 calc R . . . .
C9 C -0.3322(9) 0.5202(8) 0.4259(11) 0.064(3) Uani 1 1 d . U . . .
C10 C -0.3553(10) 0.4861(8) 0.3156(11) 0.074(4) Uani 1 1 d . U . . .
N10 N 0.0510(6) 0.9365(5) 0.4542(6) 0.0355(17) Uani 1 1 d . U . . .
C11 C -0.2699(10) 0.4833(8) 0.2630(10) 0.064(3) Uani 1 1 d . U . . .
C12 C -0.2962(12) 0.4665(9) 0.1372(11) 0.083(4) Uani 1 1 d . U . . .
H12 H -0.3739 0.4489 0.0771 0.099 Uiso 1 1 calc R . . . .
C13 C -0.1960(12) 0.4792(8) 0.1166(10) 0.075(4) Uani 1 1 d . U . . .
H13 H -0.1893 0.4748 0.0390 0.089 Uiso 1 1 calc R . . . .
C14 C -0.0974(10) 0.5012(7) 0.2358(9) 0.052(3) Uani 1 1 d . U . . .
C15 C 0.0279(11) 0.5083(6) 0.2597(9) 0.053(3) Uani 1 1 d . U . . .
C16 C 0.1228(9) 0.5114(5) 0.3810(8) 0.036(2) Uani 1 1 d . U . . .
C17 C 0.2508(10) 0.4997(6) 0.4140(11) 0.053(3) Uani 1 1 d . U . . .
H17 H 0.2889 0.4918 0.3578 0.063 Uiso 1 1 calc R . . . .
C18 C 0.3089(9) 0.5016(6) 0.5374(10) 0.046(2) Uani 1 1 d . U . . .
H18 H 0.3958 0.4934 0.5861 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2165(7) 0.5185(5) 0.5858(8) 0.033(2) Uani 1 1 d . U . . .
C20 C 0.2446(8) 0.5333(7) 0.7091(8) 0.044(2) Uani 1 1 d . U . . .
C21 C -0.1926(14) 0.6488(8) 0.7941(13) 0.083(4) Uani 1 1 d . U . . .
H21A H -0.2705 0.6746 0.7468 0.125 Uiso 1 1 calc GR . . . .
H21B H -0.1270 0.6815 0.8460 0.125 Uiso 1 1 calc GR . . . .
H21C H -0.2074 0.6142 0.8481 0.125 Uiso 1 1 calc GR . . . .
C22 C -0.4868(11) 0.4549(10) 0.2437(13) 0.102(6) Uani 1 1 d . U . . .
H22A H -0.4818 0.4156 0.1924 0.154 Uiso 1 1 calc GR . . . .
H22B H -0.5430 0.4907 0.1893 0.154 Uiso 1 1 calc GR . . . .
H22C H -0.5196 0.4385 0.3034 0.154 Uiso 1 1 calc GR . . . .
C23 C 0.0637(13) 0.5050(8) 0.1492(10) 0.076(4) Uani 1 1 d . U . . .
H23A H 0.1480 0.5247 0.1739 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.0031 0.5320 0.0791 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.0631 0.4562 0.1235 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.3802(8) 0.5312(7) 0.8047(10) 0.059(3) Uani 1 1 d . U . . .
H24A H 0.4254 0.4948 0.7816 0.088 Uiso 1 1 calc GR . . . .
H24B H 0.3831 0.5209 0.8877 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.4197 0.5766 0.8068 0.088 Uiso 1 1 calc GR . . . .
C25 C -0.0626(7) 0.6288(6) 0.4474(7) 0.0313(18) Uani 1 1 d . U . . .
Co2 Co -0.01094(10) 0.78412(7) 0.43182(10) 0.0320(3) Uani 1 1 d . U . . .
N6 N -0.0220(7) 0.7977(5) 0.5913(6) 0.039(2) Uani 1 1 d . U . . .
N7 N -0.1869(7) 0.8118(5) 0.3421(6) 0.040(2) Uani 1 1 d . U . . .
N8 N 0.0031(7) 0.7737(4) 0.2735(6) 0.0324(17) Uani 1 1 d . U . . .
N9 N 0.1628(7) 0.7539(4) 0.5188(7) 0.0372(18) Uani 1 1 d . U . . .
C26 C 0.0748(9) 0.8004(6) 0.7056(8) 0.043(3) Uani 1 1 d . U . . .
C27 C 0.0266(9) 0.8144(6) 0.7997(8) 0.048(3) Uani 1 1 d . U . . .
H27 H 0.0746 0.8222 0.8867 0.058 Uiso 1 1 calc R . . . .
C28 C -0.1018(10) 0.8139(6) 0.7371(9) 0.049(3) Uani 1 1 d . U . . .
H28 H -0.1599 0.8202 0.7735 0.059 Uiso 1 1 calc R . . . .
C29 C -0.1329(8) 0.8024(5) 0.6073(8) 0.038(2) Uani 1 1 d . U . . .
C30 C -0.2517(9) 0.8057(6) 0.5135(8) 0.044(3) Uani 1 1 d . U . . .
C31 C -0.2763(9) 0.8140(6) 0.3894(8) 0.043(2) Uani 1 1 d . U . . .
C32 C -0.3927(9) 0.8351(7) 0.2946(9) 0.054(3) Uani 1 1 d . U . . .
H32 H -0.4707 0.8379 0.3013 0.065 Uiso 1 1 calc R . . . .
C33 C -0.3717(10) 0.8506(7) 0.1918(10) 0.058(3) Uani 1 1 d . U . . .
H33 H -0.4318 0.8686 0.1146 0.070 Uiso 1 1 calc R . . . .
C34 C -0.2437(10) 0.8349(6) 0.2205(8) 0.046(3) Uani 1 1 d . U . . .
C35 C -0.1875(10) 0.8374(6) 0.1384(8) 0.048(3) Uani 1 1 d . U . . .
C36 C -0.0772(10) 0.8032(6) 0.1593(8) 0.044(3) Uani 1 1 d . U . . .
C37 C -0.0323(10) 0.7872(7) 0.0674(8) 0.053(3) Uani 1 1 d . U . . .
H37 H -0.0682 0.8022 -0.0175 0.064 Uiso 1 1 calc R . . . .
C38 C 0.0695(11) 0.7474(6) 0.1217(9) 0.050(3) Uani 1 1 d . U . . .
H38 H 0.1174 0.7272 0.0818 0.060 Uiso 1 1 calc R . . . .
C39 C 0.0937(9) 0.7404(5) 0.2512(9) 0.038(2) Uani 1 1 d . U . . .
C40 C 0.2000(9) 0.7103(5) 0.3430(9) 0.041(2) Uani 1 1 d . U . . .
C41 C 0.2334(8) 0.7186(5) 0.4673(9) 0.036(2) Uani 1 1 d . U . . .
C42 C 0.3526(9) 0.7029(6) 0.5675(10) 0.048(2) Uani 1 1 d . U . . .
H42 H 0.4193 0.6786 0.5589 0.057 Uiso 1 1 calc R . . . .
C43 C 0.3553(9) 0.7274(6) 0.6738(10) 0.051(3) Uani 1 1 d . U . . .
H43 H 0.4233 0.7238 0.7542 0.062 Uiso 1 1 calc R . . . .
C44 C 0.2381(8) 0.7602(6) 0.6459(8) 0.043(2) Uani 1 1 d . U . . .
C45 C 0.2004(8) 0.7851(7) 0.7347(8) 0.044(2) Uani 1 1 d . U . . .
C46 C -0.3629(9) 0.8067(7) 0.5498(9) 0.056(3) Uani 1 1 d . U . . .
H46A H -0.4348 0.7828 0.4850 0.084 Uiso 1 1 calc GR . . . .
H46B H -0.3857 0.8552 0.5575 0.084 Uiso 1 1 calc GR . . . .
H46C H -0.3395 0.7826 0.6301 0.084 Uiso 1 1 calc GR . . . .
C47 C -0.2634(12) 0.8682(8) 0.0066(9) 0.071(4) Uani 1 1 d . U . . .
H47A H -0.2058 0.8820 -0.0306 0.106 Uiso 1 1 calc GR . . . .
H47B H -0.3103 0.9093 0.0133 0.106 Uiso 1 1 calc GR . . . .
H47C H -0.3224 0.8330 -0.0465 0.106 Uiso 1 1 calc GR . . . .
C48 C 0.2902(10) 0.6711(6) 0.3014(11) 0.051(3) Uani 1 1 d . U . . .
H48A H 0.3409 0.6383 0.3673 0.077 Uiso 1 1 calc GR . . . .
H48B H 0.3455 0.7047 0.2862 0.077 Uiso 1 1 calc GR . . . .
H48C H 0.2418 0.6452 0.2241 0.077 Uiso 1 1 calc GR . . . .
C49 C 0.2935(10) 0.7887(8) 0.8706(8) 0.064(3) Uani 1 1 d . U . . .
H49A H 0.3763 0.8020 0.8753 0.096 Uiso 1 1 calc GR . . . .
H49B H 0.2993 0.7429 0.9100 0.096 Uiso 1 1 calc GR . . . .
H49C H 0.2655 0.8237 0.9144 0.096 Uiso 1 1 calc GR . . . .
C50 C 0.0333(8) 0.8784(6) 0.4432(7) 0.0307(18) Uani 1 1 d . U . . .
O1A O 0.6549(11) 0.4581(8) 0.7866(12) 0.061(5) Uani 0.576(19) 1 d D U P A 1
C51A C 0.7243(14) 0.4350(10) 0.7448(15) 0.042(4) Uani 0.576(19) 1 d D U P A 1
O1B O 0.711(3) 0.370(2) 0.843(2) 0.135(16) Uani 0.424(19) 1 d D U P A 2
C51B C 0.757(3) 0.3914(18) 0.7761(19) 0.066(8) Uani 0.424(19) 1 d D U P A 2
C52 C 0.8665(10) 0.4439(7) 0.8109(10) 0.061(3) Uani 1 1 d D U . . .
H52A H 0.9003 0.4521 0.7485 0.092 Uiso 0.576(19) 1 calc GR . P A 1
H52B H 0.9041 0.4015 0.8585 0.092 Uiso 0.576(19) 1 calc GR . P A 1
H52C H 0.8864 0.4839 0.8682 0.092 Uiso 0.576(19) 1 calc GR . P A 1
H52D H 0.8952 0.4457 0.7435 0.092 Uiso 0.424(19) 1 calc GR . P A 2
H52E H 0.9361 0.4291 0.8890 0.092 Uiso 0.424(19) 1 calc GR . P A 2
H52F H 0.8376 0.4904 0.8224 0.092 Uiso 0.424(19) 1 calc GR . P A 2
C53 C 0.6882(10) 0.3856(7) 0.6361(10) 0.066(3) Uani 1 1 d D U . . .
H53A H 0.7444 0.3923 0.5943 0.099 Uiso 0.576(19) 1 calc GR . P A 1
H53B H 0.6013 0.3948 0.5765 0.099 Uiso 0.576(19) 1 calc GR . P A 1
H53C H 0.6951 0.3373 0.6664 0.099 Uiso 0.576(19) 1 calc GR . P A 1
H53D H 0.7296 0.3508 0.6049 0.099 Uiso 0.424(19) 1 calc GR . P A 2
H53E H 0.6885 0.4310 0.5977 0.099 Uiso 0.424(19) 1 calc GR . P A 2
H53F H 0.6012 0.3711 0.6143 0.099 Uiso 0.424(19) 1 calc GR . P A 2
O2 O 0.5529(15) 0.6974(9) -0.0275(13) 0.202(8) Uani 1 1 d D U . . .
C54 C 0.6152(15) 0.6690(8) 0.0684(15) 0.116(6) Uani 1 1 d D U . . .
C55 C 0.5734(19) 0.6540(11) 0.170(2) 0.150(8) Uani 1 1 d D U . . .
H55A H 0.4817 0.6577 0.1362 0.226 Uiso 1 1 calc GR . . . .
H55B H 0.6119 0.6878 0.2380 0.226 Uiso 1 1 calc GR . . . .
H55C H 0.5993 0.6066 0.2019 0.226 Uiso 1 1 calc GR . . . .
C56 C 0.7468(15) 0.6524(10) 0.0908(15) 0.120(6) Uani 1 1 d D U . . .
H56A H 0.8012 0.6569 0.1804 0.180 Uiso 1 1 calc GR . . . .
H56B H 0.7749 0.6850 0.0433 0.180 Uiso 1 1 calc GR . . . .
H56C H 0.7511 0.6045 0.0635 0.180 Uiso 1 1 calc GR . . . .


_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 N1 1.967(7) . ?
Co1 N2 1.936(7) . ?
Co1 N3 1.934(8) . ?
Co1 N4 1.957(7) . ?
Co1 N10 1.958(9) 2_546 ?
Co1 C25 1.884(11) . ?
N1 C1 1.388(12) . ?
N1 C4 1.346(11) . ?
N2 C6 1.408(14) . ?
N2 C9 1.347(13) . ?
N3 C11 1.397(13) . ?
N3 C14 1.360(13) . ?
N4 C16 1.380(10) . ?
N4 C19 1.348(10) . ?
N5 C25 1.104(11) . ?
N5 Co2 1.969(9) . ?
C1 C2 1.446(13) . ?
C1 C20 1.380(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.324(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(14) . ?
C4 C5 1.385(15) . ?
C5 C6 1.377(17) . ?
C5 C21 1.510(15) . ?
C6 C7 1.414(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.336(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.439(15) . ?
C9 C10 1.372(18) . ?
C10 C11 1.378(16) . ?
C10 C22 1.535(14) . ?
N10 Co1 1.958(9) 2_556 ?
N10 C50 1.129(11) . ?
C11 C12 1.414(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.314(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.456(15) . ?
C14 C15 1.381(15) . ?
C15 C16 1.395(13) . ?
C15 C23 1.521(13) . ?
C16 C17 1.400(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.319(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.453(12) . ?
C19 C20 1.373(12) . ?
C20 C24 1.514(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Co2 N6 1.947(7) . ?
Co2 N7 1.955(7) . ?
Co2 N8 1.943(6) . ?
Co2 N9 1.944(7) . ?
Co2 C50 1.865(11) . ?
N6 C26 1.349(11) . ?
N6 C29 1.389(11) . ?
N7 C31 1.376(12) . ?
N7 C34 1.372(10) . ?
N8 C36 1.396(11) . ?
N8 C39 1.352(11) . ?
N9 C41 1.386(11) . ?
N9 C44 1.386(12) . ?
C26 C27 1.459(12) . ?
C26 C45 1.394(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.428(12) . ?
C29 C30 1.368(12) . ?
C30 C31 1.371(12) . ?
C30 C46 1.530(12) . ?
C31 C32 1.411(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.424(14) . ?
C34 C35 1.376(13) . ?
C35 C36 1.375(14) . ?
C35 C47 1.544(12) . ?
C36 C37 1.416(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.331(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.432(12) . ?
C39 C40 1.387(13) . ?
C40 C41 1.353(13) . ?
C40 C48 1.531(13) . ?
C41 C42 1.432(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.322(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.417(13) . ?
C44 C45 1.375(13) . ?
C45 C49 1.512(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O1A C51A 1.195(15) . ?
C51A C52 1.524(17) . ?
C51A C53 1.501(17) . ?
O1B C51B 1.19(2) . ?
C51B C52 1.54(2) . ?
C51B C53 1.50(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
O2 C54 1.187(16) . ?
C54 C55 1.49(2) . ?
C54 C56 1.485(19) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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 89.8(3) . . ?
N2 Co1 N4 179.8(4) . . ?
N2 Co1 N10 91.0(4) . 2_546 ?
N3 Co1 N1 179.4(4) . . ?
N3 Co1 N2 89.8(3) . . ?
N3 Co1 N4 90.1(3) . . ?
N3 Co1 N10 88.0(4) . 2_546 ?
N4 Co1 N1 90.3(3) . . ?
N4 Co1 N10 88.8(3) . 2_546 ?
N10 Co1 N1 92.4(3) 2_546 . ?
C25 Co1 N1 87.8(3) . . ?
C25 Co1 N2 90.6(4) . . ?
C25 Co1 N3 91.8(4) . . ?
C25 Co1 N4 89.6(3) . . ?
C25 Co1 N10 178.3(3) . 2_546 ?
C1 N1 Co1 125.0(6) . . ?
C4 N1 Co1 127.4(7) . . ?
C4 N1 C1 107.6(8) . . ?
C6 N2 Co1 126.0(7) . . ?
C9 N2 Co1 128.1(8) . . ?
C9 N2 C6 105.9(9) . . ?
C11 N3 Co1 126.6(7) . . ?
C14 N3 Co1 127.7(7) . . ?
C14 N3 C11 105.7(8) . . ?
C16 N4 Co1 126.6(6) . . ?
C19 N4 Co1 126.3(5) . . ?
C19 N4 C16 106.9(7) . . ?
C25 N5 Co2 166.2(8) . . ?
N1 C1 C2 107.9(9) . . ?
C20 C1 N1 127.1(8) . . ?
C20 C1 C2 124.9(9) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.3(10) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 H3 125.2 . . ?
C2 C3 C4 109.5(9) . . ?
C4 C3 H3 125.2 . . ?
N1 C4 C3 108.6(9) . . ?
N1 C4 C5 126.1(10) . . ?
C5 C4 C3 125.1(9) . . ?
C4 C5 C21 119.3(12) . . ?
C6 C5 C4 121.8(10) . . ?
C6 C5 C21 118.3(11) . . ?
N2 C6 C7 109.2(11) . . ?
C5 C6 N2 126.0(9) . . ?
C5 C6 C7 124.3(11) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.5(11) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.7(10) . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C8 109.7(12) . . ?
N2 C9 C10 124.9(10) . . ?
C10 C9 C8 125.0(11) . . ?
C9 C10 C11 123.1(10) . . ?
C9 C10 C22 117.5(11) . . ?
C11 C10 C22 119.2(12) . . ?
C50 N10 Co1 164.4(8) . 2_556 ?
N3 C11 C12 108.9(10) . . ?
C10 C11 N3 124.3(10) . . ?
C10 C11 C12 126.4(10) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 C11 109.1(10) . . ?
C13 C12 H12 125.4 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.7(10) . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C13 109.4(9) . . ?
N3 C14 C15 125.1(9) . . ?
C15 C14 C13 124.9(10) . . ?
C14 C15 C16 122.5(8) . . ?
C14 C15 C23 118.0(10) . . ?
C16 C15 C23 119.1(10) . . ?
N4 C16 C15 124.7(8) . . ?
N4 C16 C17 109.7(8) . . ?
C15 C16 C17 125.5(8) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.5(9) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 H18 126.0 . . ?
C17 C18 C19 108.0(9) . . ?
C19 C18 H18 126.0 . . ?
N4 C19 C18 107.8(8) . . ?
N4 C19 C20 127.4(8) . . ?
C20 C19 C18 124.6(8) . . ?
C1 C20 C24 118.7(9) . . ?
C19 C20 C1 121.0(8) . . ?
C19 C20 C24 119.5(9) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 Co1 174.3(8) . . ?
N6 Co2 N5 91.2(3) . . ?
N6 Co2 N7 90.2(3) . . ?
N7 Co2 N5 91.7(3) . . ?
N8 Co2 N5 90.7(3) . . ?
N8 Co2 N6 178.0(4) . . ?
N8 Co2 N7 90.2(3) . . ?
N8 Co2 N9 89.1(3) . . ?
N9 Co2 N5 86.7(3) . . ?
N9 Co2 N6 90.5(3) . . ?
N9 Co2 N7 178.3(4) . . ?
C50 Co2 N5 177.2(3) . . ?
C50 Co2 N6 86.0(4) . . ?
C50 Co2 N7 88.6(4) . . ?
C50 Co2 N8 92.1(3) . . ?
C50 Co2 N9 93.0(3) . . ?
C26 N6 Co2 126.6(6) . . ?
C26 N6 C29 107.9(7) . . ?
C29 N6 Co2 125.4(6) . . ?
C31 N7 Co2 126.8(6) . . ?
C34 N7 Co2 126.3(6) . . ?
C34 N7 C31 106.8(7) . . ?
C36 N8 Co2 125.9(6) . . ?
C39 N8 Co2 128.2(6) . . ?
C39 N8 C36 105.8(7) . . ?
C41 N9 Co2 126.8(6) . . ?
C44 N9 Co2 126.6(6) . . ?
C44 N9 C41 106.6(7) . . ?
N6 C26 C27 109.3(8) . . ?
N6 C26 C45 126.8(8) . . ?
C45 C26 C27 123.6(8) . . ?
C26 C27 H27 127.0 . . ?
C28 C27 C26 106.1(8) . . ?
C28 C27 H27 127.0 . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C29 107.9(8) . . ?
C29 C28 H28 126.1 . . ?
N6 C29 C28 108.5(8) . . ?
C30 C29 N6 126.0(8) . . ?
C30 C29 C28 124.9(8) . . ?
C29 C30 C31 123.5(9) . . ?
C29 C30 C46 118.3(8) . . ?
C31 C30 C46 117.9(8) . . ?
N7 C31 C32 109.7(8) . . ?
C30 C31 N7 124.6(8) . . ?
C30 C31 C32 125.2(9) . . ?
C31 C32 H32 126.6 . . ?
C33 C32 C31 106.8(9) . . ?
C33 C32 H32 126.6 . . ?
C32 C33 H33 126.1 . . ?
C32 C33 C34 107.8(9) . . ?
C34 C33 H33 126.1 . . ?
N7 C34 C33 108.6(8) . . ?
N7 C34 C35 125.0(9) . . ?
C35 C34 C33 126.2(8) . . ?
C34 C35 C47 118.1(9) . . ?
C36 C35 C34 123.1(8) . . ?
C36 C35 C47 117.7(8) . . ?
N8 C36 C37 109.2(8) . . ?
C35 C36 N8 124.7(8) . . ?
C35 C36 C37 125.9(9) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 C36 107.5(8) . . ?
C38 C37 H37 126.2 . . ?
C37 C38 H38 126.2 . . ?
C37 C38 C39 107.6(8) . . ?
C39 C38 H38 126.2 . . ?
N8 C39 C38 109.7(8) . . ?
N8 C39 C40 124.6(8) . . ?
C40 C39 C38 125.4(9) . . ?
C39 C40 C48 118.1(9) . . ?
C41 C40 C39 123.4(9) . . ?
C41 C40 C48 118.3(9) . . ?
N9 C41 C42 107.3(8) . . ?
C40 C41 N9 124.8(8) . . ?
C40 C41 C42 127.2(8) . . ?
C41 C42 H42 125.3 . . ?
C43 C42 C41 109.4(9) . . ?
C43 C42 H42 125.3 . . ?
C42 C43 H43 126.3 . . ?
C42 C43 C44 107.5(9) . . ?
C44 C43 H43 126.3 . . ?
N9 C44 C43 109.2(9) . . ?
C45 C44 N9 125.8(8) . . ?
C45 C44 C43 124.3(9) . . ?
C26 C45 C49 118.2(8) . . ?
C44 C45 C26 121.7(8) . . ?
C44 C45 C49 119.8(8) . . ?
C30 C46 H46A 109.5 . . ?
C30 C46 H46B 109.5 . . ?
C30 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
C35 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N10 C50 Co2 173.2(8) . . ?
O1A C51A C52 122.3(14) . . ?
O1A C51A C53 125.7(14) . . ?
C53 C51A C52 111.3(11) . . ?
O1B C51B C52 127(2) . . ?
O1B C51B C53 120(2) . . ?
C53 C51B C52 110.3(14) . . ?
C51A C52 H52A 109.5 . . ?
C51A C52 H52B 109.5 . . ?
C51A C52 H52C 109.5 . . ?
C51B C52 H52D 109.5 . . ?
C51B C52 H52E 109.5 . . ?
C51B C52 H52F 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C51A C53 H53A 109.5 . . ?
C51A C53 H53B 109.5 . . ?
C51A C53 H53C 109.5 . . ?
C51B C53 H53D 109.5 . . ?
C51B C53 H53E 109.5 . . ?
C51B C53 H53F 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
O2 C54 C55 124.7(19) . . ?
O2 C54 C56 117(2) . . ?
C56 C54 C55 118.6(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 177.6(7) . . . . ?
Co1 N1 C1 C20 0.7(15) . . . . ?
Co1 N1 C4 C3 -176.3(7) . . . . ?
Co1 N1 C4 C5 8.7(15) . . . . ?
Co1 N2 C6 C5 -7.5(17) . . . . ?
Co1 N2 C6 C7 -179.3(8) . . . . ?
Co1 N2 C9 C8 179.3(8) . . . . ?
Co1 N2 C9 C10 -7(2) . . . . ?
Co1 N3 C11 C10 5(2) . . . . ?
Co1 N3 C11 C12 179.1(10) . . . . ?
Co1 N3 C14 C13 -177.0(9) . . . . ?
Co1 N3 C14 C15 11.1(19) . . . . ?
Co1 N4 C16 C15 2.2(14) . . . . ?
Co1 N4 C16 C17 -174.8(7) . . . . ?
Co1 N4 C19 C18 173.1(6) . . . . ?
Co1 N4 C19 C20 -12.5(14) . . . . ?
N1 C1 C2 C3 -2.0(13) . . . . ?
N1 C1 C20 C19 11.0(18) . . . . ?
N1 C1 C20 C24 -179.2(10) . . . . ?
N1 C4 C5 C6 6.5(18) . . . . ?
N1 C4 C5 C21 177.6(11) . . . . ?
N2 C6 C7 C8 -0.3(14) . . . . ?
N2 C9 C10 C11 -10(2) . . . . ?
N2 C9 C10 C22 174.9(13) . . . . ?
N3 C11 C12 C13 -2.7(19) . . . . ?
N3 C14 C15 C16 8(2) . . . . ?
N3 C14 C15 C23 -178.5(12) . . . . ?
N4 C16 C17 C18 2.0(13) . . . . ?
N4 C19 C20 C1 -4.8(17) . . . . ?
N4 C19 C20 C24 -174.6(11) . . . . ?
C1 N1 C4 C3 0.0(11) . . . . ?
C1 N1 C4 C5 -175.0(10) . . . . ?
C1 C2 C3 C4 2.0(14) . . . . ?
C2 C1 C20 C19 -165.4(11) . . . . ?
C2 C1 C20 C24 4.4(18) . . . . ?
C2 C3 C4 N1 -1.3(14) . . . . ?
C2 C3 C4 C5 173.7(11) . . . . ?
C3 C4 C5 C6 -167.8(11) . . . . ?
C3 C4 C5 C21 3.4(18) . . . . ?
C4 N1 C1 C2 1.2(11) . . . . ?
C4 N1 C1 C20 -175.7(11) . . . . ?
C4 C5 C6 N2 -7.1(18) . . . . ?
C4 C5 C6 C7 163.6(11) . . . . ?
C5 C6 C7 C8 -172.3(12) . . . . ?
C6 N2 C9 C8 -0.6(14) . . . . ?
C6 N2 C9 C10 173.2(13) . . . . ?
C6 C7 C8 C9 -0.1(15) . . . . ?
C7 C8 C9 N2 0.4(16) . . . . ?
C7 C8 C9 C10 -173.4(14) . . . . ?
C8 C9 C10 C11 162.8(14) . . . . ?
C8 C9 C10 C22 -12(2) . . . . ?
C9 N2 C6 C5 172.3(12) . . . . ?
C9 N2 C6 C7 0.5(13) . . . . ?
C9 C10 C11 N3 11(2) . . . . ?
C9 C10 C11 C12 -161.9(15) . . . . ?
C10 C11 C12 C13 170.8(16) . . . . ?
C11 N3 C14 C13 1.5(15) . . . . ?
C11 N3 C14 C15 -170.4(12) . . . . ?
C11 C12 C13 C14 3.5(19) . . . . ?
C12 C13 C14 N3 -3.2(17) . . . . ?
C12 C13 C14 C15 168.7(14) . . . . ?
C13 C14 C15 C16 -162.6(13) . . . . ?
C13 C14 C15 C23 10.9(19) . . . . ?
C14 N3 C11 C10 -173.0(14) . . . . ?
C14 N3 C11 C12 0.6(16) . . . . ?
C14 C15 C16 N4 -14.7(18) . . . . ?
C14 C15 C16 C17 161.8(12) . . . . ?
C15 C16 C17 C18 -175.0(11) . . . . ?
C16 N4 C19 C18 -1.5(10) . . . . ?
C16 N4 C19 C20 172.9(10) . . . . ?
C16 C17 C18 C19 -2.8(13) . . . . ?
C17 C18 C19 N4 2.8(12) . . . . ?
C17 C18 C19 C20 -171.8(11) . . . . ?
C18 C19 C20 C1 168.7(10) . . . . ?
C18 C19 C20 C24 -1.1(17) . . . . ?
C19 N4 C16 C15 176.8(10) . . . . ?
C19 N4 C16 C17 -0.2(11) . . . . ?
C20 C1 C2 C3 175.0(11) . . . . ?
C21 C5 C6 N2 -178.3(11) . . . . ?
C21 C5 C6 C7 -7.7(19) . . . . ?
C22 C10 C11 N3 -174.4(13) . . . . ?
C22 C10 C11 C12 13(2) . . . . ?
C23 C15 C16 N4 171.8(11) . . . . ?
C23 C15 C16 C17 -11.7(17) . . . . ?
Co2 N6 C26 C27 177.5(7) . . . . ?
Co2 N6 C26 C45 -9.0(16) . . . . ?
Co2 N6 C29 C28 -178.6(7) . . . . ?
Co2 N6 C29 C30 -7.4(16) . . . . ?
Co2 N7 C31 C30 9.1(16) . . . . ?
Co2 N7 C31 C32 -178.6(8) . . . . ?
Co2 N7 C34 C33 -179.1(8) . . . . ?
Co2 N7 C34 C35 5.2(18) . . . . ?
Co2 N8 C36 C35 -8.3(16) . . . . ?
Co2 N8 C36 C37 176.6(7) . . . . ?
Co2 N8 C39 C38 -178.1(7) . . . . ?
Co2 N8 C39 C40 -3.9(16) . . . . ?
Co2 N9 C41 C40 12.4(14) . . . . ?
Co2 N9 C41 C42 -176.0(7) . . . . ?
Co2 N9 C44 C43 175.8(7) . . . . ?
Co2 N9 C44 C45 4.6(16) . . . . ?
N6 C26 C27 C28 4.8(13) . . . . ?
N6 C26 C45 C44 -4.3(19) . . . . ?
N6 C26 C45 C49 -177.7(12) . . . . ?
N6 C29 C30 C31 -8.8(18) . . . . ?
N6 C29 C30 C46 176.7(10) . . . . ?
N7 C31 C32 C33 -4.3(14) . . . . ?
N7 C34 C35 C36 14(2) . . . . ?
N7 C34 C35 C47 -177.2(12) . . . . ?
N8 C36 C37 C38 1.9(14) . . . . ?
N8 C39 C40 C41 -9.0(17) . . . . ?
N8 C39 C40 C48 176.8(10) . . . . ?
N9 C41 C42 C43 -0.4(12) . . . . ?
N9 C44 C45 C26 6.5(18) . . . . ?
N9 C44 C45 C49 179.8(11) . . . . ?
C26 N6 C29 C28 4.7(12) . . . . ?
C26 N6 C29 C30 175.9(11) . . . . ?
C26 C27 C28 C29 -1.8(13) . . . . ?
C27 C26 C45 C44 168.3(11) . . . . ?
C27 C26 C45 C49 -5.0(18) . . . . ?
C27 C28 C29 N6 -1.6(13) . . . . ?
C27 C28 C29 C30 -172.9(11) . . . . ?
C28 C29 C30 C31 161.0(11) . . . . ?
C28 C29 C30 C46 -13.5(17) . . . . ?
C29 N6 C26 C27 -5.8(12) . . . . ?
C29 N6 C26 C45 167.7(11) . . . . ?
C29 C30 C31 N7 7.9(18) . . . . ?
C29 C30 C31 C32 -163.2(12) . . . . ?
C30 C31 C32 C33 167.9(12) . . . . ?
C31 N7 C34 C33 -1.0(13) . . . . ?
C31 N7 C34 C35 -176.6(12) . . . . ?
C31 C32 C33 C34 3.6(15) . . . . ?
C32 C33 C34 N7 -1.6(15) . . . . ?
C32 C33 C34 C35 173.9(12) . . . . ?
C33 C34 C35 C36 -160.4(13) . . . . ?
C33 C34 C35 C47 8(2) . . . . ?
C34 N7 C31 C30 -169.0(11) . . . . ?
C34 N7 C31 C32 3.3(13) . . . . ?
C34 C35 C36 N8 -12.8(19) . . . . ?
C34 C35 C36 C37 161.5(12) . . . . ?
C35 C36 C37 C38 -173.1(12) . . . . ?
C36 N8 C39 C38 -1.4(12) . . . . ?
C36 N8 C39 C40 172.8(10) . . . . ?
C36 C37 C38 C39 -2.7(14) . . . . ?
C37 C38 C39 N8 2.6(13) . . . . ?
C37 C38 C39 C40 -171.5(11) . . . . ?
C38 C39 C40 C41 164.4(10) . . . . ?
C38 C39 C40 C48 -9.9(17) . . . . ?
C39 N8 C36 C35 174.9(11) . . . . ?
C39 N8 C36 C37 -0.3(12) . . . . ?
C39 C40 C41 N9 4.5(17) . . . . ?
C39 C40 C41 C42 -165.4(10) . . . . ?
C40 C41 C42 C43 170.8(11) . . . . ?
C41 N9 C44 C43 -1.2(11) . . . . ?
C41 N9 C44 C45 -172.4(11) . . . . ?
C41 C42 C43 C44 -0.3(13) . . . . ?
C42 C43 C44 N9 1.0(13) . . . . ?
C42 C43 C44 C45 172.3(11) . . . . ?
C43 C44 C45 C26 -163.4(11) . . . . ?
C43 C44 C45 C49 9.9(19) . . . . ?
C44 N9 C41 C40 -170.5(10) . . . . ?
C44 N9 C41 C42 1.0(10) . . . . ?
C45 C26 C27 C28 -168.9(11) . . . . ?
C46 C30 C31 N7 -177.6(10) . . . . ?
C46 C30 C31 C32 11.4(18) . . . . ?
C47 C35 C36 N8 178.8(11) . . . . ?
C47 C35 C36 C37 -6.9(19) . . . . ?
C48 C40 C41 N9 178.7(9) . . . . ?
C48 C40 C41 C42 8.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(5)
2 0.15(3)
3 0.03(3)
4 0.00(3)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-CN2tmp_100K
_database_code_depnum_ccdc_archive 'CCDC 1518174'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_audit_creation_date             2015-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Co N6'
_chemical_formula_sum            'C26 H20 Co N6'
_chemical_formula_weight         475.41
_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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6078(17)
_cell_length_b                   9.3943(18)
_cell_length_c                   13.337(3)
_cell_angle_alpha                89.409(4)
_cell_angle_beta                 81.068(4)
_cell_angle_gamma                76.910(3)
_cell_volume                     1037.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.512
_cell_measurement_theta_min      2.227
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.949527
_exptl_absorpt_correction_T_min  0.748417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0793 before and 0.0535 after correction.
 The Ratio of minimum to maximum transmission is 0.79.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0890 before and 0.0612 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 30578 reflections, Rint = 0.0867
 (15683 with I > 3sig(I), Rint = 0.0661)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30578
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.597
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3294
_reflns_number_total             4755
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+0.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1408
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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
Co1 Co 0.48316(6) 0.28168(5) 0.75116(4) 0.01601(15) Uani 1 1 d . . . . .
N1 N 0.3560(3) 0.2156(3) 0.8689(2) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.3527(3) 0.2163(3) 0.6618(2) 0.0198(6) Uani 1 1 d . . . . .
N3 N 0.6109(3) 0.3485(3) 0.6347(2) 0.0181(6) Uani 1 1 d . . . . .
N4 N 0.6104(3) 0.3516(3) 0.8407(2) 0.0185(6) Uani 1 1 d . . . . .
N5 N 0.2388(4) 0.5756(4) 0.7787(3) 0.0378(9) Uani 1 1 d . . . . .
N6 N 0.7122(4) -0.0197(3) 0.7244(2) 0.0276(7) Uani 1 1 d . . . . .
C1 C 0.3967(4) 0.1924(3) 0.9647(3) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.2712(5) 0.1420(4) 1.0296(3) 0.0266(8) Uani 1 1 d . . . . .
H2 H 0.2702 0.1165 1.0988 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1563(5) 0.1383(4) 0.9733(3) 0.0260(8) Uani 1 1 d . . . . .
H3 H 0.0563 0.1128 0.9964 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2098(4) 0.1793(4) 0.8724(3) 0.0219(8) Uani 1 1 d . . . . .
C5 C 0.1350(5) 0.1679(4) 0.7886(3) 0.0284(9) Uani 1 1 d . . . . .
C6 C 0.2075(4) 0.1810(4) 0.6895(3) 0.0223(8) Uani 1 1 d . . . . .
C7 C 0.1502(5) 0.1399(4) 0.6004(3) 0.0280(9) Uani 1 1 d . . . . .
H7 H 0.0500 0.1144 0.5987 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2648(5) 0.1443(4) 0.5205(3) 0.0283(9) Uani 1 1 d . . . . .
H8 H 0.2624 0.1192 0.4520 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3914(4) 0.1940(3) 0.5576(3) 0.0225(8) Uani 1 1 d . . . . .
C10 C 0.5233(5) 0.2277(4) 0.4970(3) 0.0236(8) Uani 1 1 d . . . . .
C11 C 0.6205(4) 0.3092(3) 0.5343(3) 0.0207(8) Uani 1 1 d . . . . .
C12 C 0.7301(5) 0.3781(4) 0.4710(3) 0.0275(9) Uani 1 1 d . . . . .
H12 H 0.7597 0.3663 0.3994 0.033 Uiso 1 1 calc R . . . .
C13 C 0.7831(4) 0.4630(4) 0.5322(3) 0.0266(9) Uani 1 1 d . . . . .
H13 H 0.8544 0.5253 0.5115 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7128(4) 0.4426(4) 0.6344(3) 0.0214(8) Uani 1 1 d . . . . .
C15 C 0.7547(4) 0.4960(4) 0.7212(3) 0.0225(8) Uani 1 1 d . . . . .
C16 C 0.7127(4) 0.4456(3) 0.8172(3) 0.0208(8) Uani 1 1 d . . . . .
C17 C 0.7818(5) 0.4698(4) 0.9042(3) 0.0270(9) Uani 1 1 d . . . . .
H17 H 0.8528 0.5327 0.9085 0.032 Uiso 1 1 calc R . . . .
C18 C 0.7286(5) 0.3880(4) 0.9788(3) 0.0270(9) Uani 1 1 d . . . . .
H18 H 0.7572 0.3798 1.0450 0.032 Uiso 1 1 calc R . . . .
C19 C 0.6195(4) 0.3144(3) 0.9394(3) 0.0198(8) Uani 1 1 d . . . . .
C20 C 0.5274(4) 0.2313(4) 0.9976(3) 0.0220(8) Uani 1 1 d . . . . .
C21 C -0.0199(5) 0.1161(5) 0.8038(4) 0.0391(11) Uani 1 1 d . . . . .
H21A H -0.0914 0.1681 0.7583 0.059 Uiso 1 1 calc GR . . . .
H21B H -0.0729 0.1357 0.8744 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.0039 0.0108 0.7886 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.5536(5) 0.1915(4) 0.3848(3) 0.0299(9) Uani 1 1 d . . . . .
H22A H 0.6701 0.1588 0.3617 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.5106 0.2787 0.3479 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.5000 0.1135 0.3717 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.8620(5) 0.6032(4) 0.7093(3) 0.0324(10) Uani 1 1 d . . . . .
H23A H 0.8243 0.6785 0.7634 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.8583 0.6491 0.6431 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.9732 0.5517 0.7137 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.5584(5) 0.1954(4) 1.1041(3) 0.0270(8) Uani 1 1 d . . . . .
H24A H 0.6751 0.1684 1.1048 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.5105 0.1134 1.1277 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.5098 0.2809 1.1491 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.3321(5) 0.4674(4) 0.7678(3) 0.0268(9) Uani 1 1 d . . . . .
C26 C 0.6279(5) 0.0932(4) 0.7347(3) 0.0226(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.950(3) . ?
Co1 N2 1.949(3) . ?
Co1 N3 1.944(3) . ?
Co1 N4 1.950(3) . ?
Co1 C25 1.917(4) . ?
Co1 C26 1.913(4) . ?
N1 C1 1.379(5) . ?
N1 C4 1.371(4) . ?
N2 C6 1.361(4) . ?
N2 C9 1.385(5) . ?
N3 C11 1.378(4) . ?
N3 C14 1.379(4) . ?
N4 C16 1.384(4) . ?
N4 C19 1.368(5) . ?
N5 C25 1.139(5) . ?
N6 C26 1.137(5) . ?
C1 C2 1.440(5) . ?
C1 C20 1.391(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.432(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.388(5) . ?
C5 C21 1.504(5) . ?
C6 C7 1.442(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.343(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.433(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.400(5) . ?
C10 C22 1.508(5) . ?
C11 C12 1.429(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.344(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.432(5) . ?
C14 C15 1.394(5) . ?
C15 C16 1.385(5) . ?
C15 C23 1.505(4) . ?
C16 C17 1.426(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.338(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.446(4) . ?
C19 C20 1.385(5) . ?
C20 C24 1.506(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
N1 Co1 N4 89.72(12) . . ?
N2 Co1 N1 90.38(12) . . ?
N2 Co1 N4 178.68(12) . . ?
N3 Co1 N1 179.44(12) . . ?
N3 Co1 N2 90.18(12) . . ?
N3 Co1 N4 89.73(12) . . ?
C25 Co1 N1 88.30(14) . . ?
C25 Co1 N2 89.38(14) . . ?
C25 Co1 N3 91.59(14) . . ?
C25 Co1 N4 89.30(14) . . ?
C26 Co1 N1 90.49(13) . . ?
C26 Co1 N2 89.11(13) . . ?
C26 Co1 N3 89.63(13) . . ?
C26 Co1 N4 92.21(13) . . ?
C26 Co1 C25 178.07(15) . . ?
C1 N1 Co1 127.0(2) . . ?
C4 N1 Co1 126.9(3) . . ?
C4 N1 C1 106.1(3) . . ?
C6 N2 Co1 126.9(3) . . ?
C6 N2 C9 106.4(3) . . ?
C9 N2 Co1 126.6(2) . . ?
C11 N3 Co1 126.9(2) . . ?
C11 N3 C14 105.3(3) . . ?
C14 N3 Co1 127.8(2) . . ?
C16 N4 Co1 127.4(2) . . ?
C19 N4 Co1 126.8(2) . . ?
C19 N4 C16 105.8(3) . . ?
N1 C1 C2 109.8(3) . . ?
N1 C1 C20 125.0(3) . . ?
C20 C1 C2 124.7(3) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.3(3) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C3 109.3(3) . . ?
N1 C4 C5 125.0(4) . . ?
C5 C4 C3 125.4(3) . . ?
C4 C5 C21 118.7(4) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 C21 117.5(4) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 109.6(3) . . ?
C5 C6 C7 124.6(3) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.3 . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.3(3) . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C8 109.3(3) . . ?
C10 C9 N2 125.6(3) . . ?
C10 C9 C8 124.8(4) . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 C22 119.6(3) . . ?
C11 C10 C22 118.1(3) . . ?
N3 C11 C10 125.3(3) . . ?
N3 C11 C12 110.5(3) . . ?
C10 C11 C12 123.7(3) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.7(3) . . ?
C13 C12 H12 126.6 . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.7(3) . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 109.7(3) . . ?
N3 C14 C15 124.7(3) . . ?
C15 C14 C13 125.2(3) . . ?
C14 C15 C23 118.8(3) . . ?
C16 C15 C14 122.7(3) . . ?
C16 C15 C23 118.3(3) . . ?
N4 C16 C15 124.9(3) . . ?
N4 C16 C17 109.7(3) . . ?
C15 C16 C17 125.0(3) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 C16 107.8(3) . . ?
C18 C17 H17 126.1 . . ?
C17 C18 H18 126.6 . . ?
C17 C18 C19 106.9(3) . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C18 109.7(3) . . ?
N4 C19 C20 126.1(3) . . ?
C20 C19 C18 123.9(3) . . ?
C1 C20 C24 118.7(3) . . ?
C19 C20 C1 122.0(3) . . ?
C19 C20 C24 119.0(3) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 Co1 177.9(4) . . ?
N6 C26 Co1 179.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -179.2(2) . . . . ?
Co1 N1 C1 C20 9.2(5) . . . . ?
Co1 N1 C4 C3 -179.2(2) . . . . ?
Co1 N1 C4 C5 7.5(5) . . . . ?
Co1 N2 C6 C5 -8.5(5) . . . . ?
Co1 N2 C6 C7 179.2(2) . . . . ?
Co1 N2 C9 C8 179.3(2) . . . . ?
Co1 N2 C9 C10 -6.6(5) . . . . ?
Co1 N3 C11 C10 8.7(5) . . . . ?
Co1 N3 C11 C12 -178.5(2) . . . . ?
Co1 N3 C14 C13 -179.9(2) . . . . ?
Co1 N3 C14 C15 6.8(5) . . . . ?
Co1 N4 C16 C15 -6.7(5) . . . . ?
Co1 N4 C16 C17 179.6(2) . . . . ?
Co1 N4 C19 C18 179.2(2) . . . . ?
Co1 N4 C19 C20 -6.9(5) . . . . ?
N1 C1 C2 C3 -1.2(4) . . . . ?
N1 C1 C20 C19 8.0(5) . . . . ?
N1 C1 C20 C24 -178.6(3) . . . . ?
N1 C4 C5 C6 5.4(6) . . . . ?
N1 C4 C5 C21 175.6(3) . . . . ?
N2 C6 C7 C8 2.8(4) . . . . ?
N2 C9 C10 C11 -9.6(6) . . . . ?
N2 C9 C10 C22 177.5(3) . . . . ?
N3 C11 C12 C13 -2.0(4) . . . . ?
N3 C14 C15 C16 8.0(6) . . . . ?
N3 C14 C15 C23 -177.4(3) . . . . ?
N4 C16 C17 C18 2.4(4) . . . . ?
N4 C19 C20 C1 -9.2(5) . . . . ?
N4 C19 C20 C24 177.4(3) . . . . ?
C1 N1 C4 C3 2.3(4) . . . . ?
C1 N1 C4 C5 -170.9(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C2 C1 C20 C19 -162.4(3) . . . . ?
C2 C1 C20 C24 11.0(5) . . . . ?
C2 C3 C4 N1 -3.1(4) . . . . ?
C2 C3 C4 C5 170.1(4) . . . . ?
C3 C4 C5 C6 -166.7(4) . . . . ?
C3 C4 C5 C21 3.4(6) . . . . ?
C4 N1 C1 C2 -0.8(4) . . . . ?
C4 N1 C1 C20 -172.3(3) . . . . ?
C4 C5 C6 N2 -5.0(6) . . . . ?
C4 C5 C6 C7 166.2(4) . . . . ?
C5 C6 C7 C8 -169.6(4) . . . . ?
C6 N2 C9 C8 0.4(4) . . . . ?
C6 N2 C9 C10 174.6(3) . . . . ?
C6 C7 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 N2 1.4(4) . . . . ?
C7 C8 C9 C10 -172.9(3) . . . . ?
C8 C9 C10 C11 163.7(3) . . . . ?
C8 C9 C10 C22 -9.2(5) . . . . ?
C9 N2 C6 C5 170.4(3) . . . . ?
C9 N2 C6 C7 -1.9(4) . . . . ?
C9 C10 C11 N3 8.6(6) . . . . ?
C9 C10 C11 C12 -163.4(3) . . . . ?
C10 C11 C12 C13 171.0(3) . . . . ?
C11 N3 C14 C13 1.1(4) . . . . ?
C11 N3 C14 C15 -172.2(3) . . . . ?
C11 C12 C13 C14 2.5(4) . . . . ?
C12 C13 C14 N3 -2.4(4) . . . . ?
C12 C13 C14 C15 170.9(4) . . . . ?
C13 C14 C15 C16 -164.2(3) . . . . ?
C13 C14 C15 C23 10.3(5) . . . . ?
C14 N3 C11 C10 -172.4(3) . . . . ?
C14 N3 C11 C12 0.5(4) . . . . ?
C14 C15 C16 N4 -8.0(6) . . . . ?
C14 C15 C16 C17 164.7(3) . . . . ?
C15 C16 C17 C18 -171.3(4) . . . . ?
C16 N4 C19 C18 0.6(4) . . . . ?
C16 N4 C19 C20 174.5(3) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C17 C18 C19 N4 0.9(4) . . . . ?
C17 C18 C19 C20 -173.2(3) . . . . ?
C18 C19 C20 C1 163.9(3) . . . . ?
C18 C19 C20 C24 -9.4(5) . . . . ?
C19 N4 C16 C15 171.9(3) . . . . ?
C19 N4 C16 C17 -1.8(4) . . . . ?
C20 C1 C2 C3 170.5(3) . . . . ?
C21 C5 C6 N2 -175.2(3) . . . . ?
C21 C5 C6 C7 -4.0(6) . . . . ?
C22 C10 C11 N3 -178.5(3) . . . . ?
C22 C10 C11 C12 9.6(5) . . . . ?
C23 C15 C16 N4 177.4(3) . . . . ?
C23 C15 C16 C17 -9.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-CN2tmp_CH3CN_110K
_database_code_depnum_ccdc_archive 'CCDC 1518175'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_audit_creation_date             2015-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Co N6, 2(C2 H3 N)'
_chemical_formula_sum            'C30 H26 Co N8'
_chemical_formula_weight         557.52
_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'
N N 0.0061 0.0033 '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'

_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                   12.9104(16)
_cell_length_b                   14.7785(18)
_cell_length_c                   14.7219(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.3679(18)
_cell_angle_gamma                90
_cell_volume                     2558.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0816 before and 0.0411 after correction. The Ratio of minimum to maximum transmission is 0.9273. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18456
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2638
_reflns_number_total             2951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.114
_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)+(0.0380P)²+7.1949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0993
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
;
_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
Co1 Co 0.5000 0.35021(2) 0.2500 0.01166(12) Uani 1 2 d S T P . .
N1 N 0.45314(14) 0.35051(11) 0.35914(12) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.34224(14) 0.34843(11) 0.15516(12) 0.0143(3) Uani 1 1 d . . . . .
N3 N 0.5000 0.14292(18) 0.2500 0.0230(6) Uani 1 2 d S T P . .
N4 N 0.5000 0.55743(19) 0.2500 0.0232(6) Uani 1 2 d S T P . .
C1 C 0.51725(18) 0.37771(14) 0.45584(15) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.45019(19) 0.37130(14) 0.51306(16) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.4729 0.3885 0.5807 0.024 Uiso 1 1 calc R . . . .
C3 C 0.3488(2) 0.33609(15) 0.45198(16) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.2881 0.3209 0.4697 0.025 Uiso 1 1 calc R . . . .
C4 C 0.34956(18) 0.32578(14) 0.35492(15) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.25429(18) 0.30323(14) 0.26778(16) 0.0177(4) Uani 1 1 d . . . . .
C6 C 0.25129(17) 0.31925(14) 0.17355(16) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.15017(18) 0.32141(15) 0.08196(16) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.0764 0.3021 0.0730 0.024 Uiso 1 1 calc R . . . .
C8 C 0.17965(18) 0.35604(14) 0.01114(16) 0.0210(4) Uani 1 1 d . . . . .
H8 H 0.1299 0.3683 -0.0562 0.025 Uiso 1 1 calc R . . . .
C9 C 0.30026(17) 0.37086(13) 0.05668(15) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.36620(18) 0.39431(13) 0.00448(15) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.1487(2) 0.27058(18) 0.27722(19) 0.0279(5) Uani 1 1 d . . . . .
H11A H 0.0982 0.2413 0.2149 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.1094 0.3221 0.2907 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.1698 0.2271 0.3322 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.3056(2) 0.42614(15) -0.10155(15) 0.0225(5) Uani 1 1 d . . . . .
H12A H 0.3607 0.4531 -0.1236 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.2484 0.4715 -0.1056 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.2682 0.3746 -0.1445 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.5000 0.2200(2) 0.2500 0.0152(5) Uani 1 2 d S T P . .
C14 C 0.5000 0.4809(2) 0.2500 0.0161(6) Uani 1 2 d S T P . .
N5 N 0.1012(2) 0.41265(18) 0.4539(2) 0.0432(6) Uani 1 1 d . . . . .
C15 C 0.1632(3) 0.4477(2) 0.6417(2) 0.0434(7) Uani 1 1 d . . . . .
H15A H 0.2452 0.4594 0.6729 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.1455 0.3959 0.6742 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.1223 0.5012 0.6488 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.1287(2) 0.42812(17) 0.5368(2) 0.0313(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9364(16) . ?
Co1 N1 1.9364(17) 2_655 ?
Co1 N2 1.9369(16) . ?
Co1 N2 1.9369(16) 2_655 ?
Co1 C13 1.924(3) . ?
Co1 C14 1.931(3) . ?
N1 C1 1.379(3) . ?
N1 C4 1.363(3) . ?
N2 C6 1.379(3) . ?
N2 C9 1.363(3) . ?
N3 C13 1.139(4) . ?
N4 C14 1.131(4) . ?
C1 C2 1.439(3) . ?
C1 C10 1.393(3) 2_655 ?
C2 H2 0.9500 . ?
C2 C3 1.350(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.441(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.392(3) . ?
C5 C11 1.505(3) . ?
C6 C7 1.439(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.349(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.435(3) . ?
C9 C10 1.405(3) . ?
C10 C1 1.393(3) 2_655 ?
C10 C12 1.504(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N5 C16 1.143(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.449(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 179.73(10) . 2_655 ?
N1 Co1 N2 90.15(7) . . ?
N1 Co1 N2 89.85(7) 2_655 . ?
N1 Co1 N2 90.15(7) 2_655 2_655 ?
N1 Co1 N2 89.85(7) . 2_655 ?
N2 Co1 N2 178.45(10) 2_655 . ?
C13 Co1 N1 90.13(5) . 2_655 ?
C13 Co1 N1 90.13(5) . . ?
C13 Co1 N2 89.22(5) . 2_655 ?
C13 Co1 N2 89.22(5) . . ?
C13 Co1 C14 180.0 . . ?
C14 Co1 N1 89.87(5) . 2_655 ?
C14 Co1 N1 89.87(5) . . ?
C14 Co1 N2 90.78(5) . 2_655 ?
C14 Co1 N2 90.78(5) . . ?
C1 N1 Co1 126.69(14) . . ?
C4 N1 Co1 126.74(14) . . ?
C4 N1 C1 106.55(17) . . ?
C6 N2 Co1 126.17(14) . . ?
C9 N2 Co1 127.01(14) . . ?
C9 N2 C6 106.73(17) . . ?
N1 C1 C2 109.60(18) . . ?
N1 C1 C10 124.66(19) . 2_655 ?
C10 C1 C2 124.96(19) 2_655 . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.73(19) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.45(19) . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 109.54(18) . . ?
N1 C4 C5 125.39(19) . . ?
C5 C4 C3 124.7(2) . . ?
C4 C5 C11 118.52(19) . . ?
C6 C5 C4 121.63(19) . . ?
C6 C5 C11 119.51(19) . . ?
N2 C6 C5 124.98(19) . . ?
N2 C6 C7 109.02(18) . . ?
C5 C6 C7 125.4(2) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.24(19) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.12(19) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 109.78(18) . . ?
N2 C9 C10 125.23(18) . . ?
C10 C9 C8 124.57(19) . . ?
C1 C10 C9 121.37(19) 2_655 . ?
C1 C10 C12 119.97(19) 2_655 . ?
C9 C10 C12 118.13(19) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 Co1 180.0 . . ?
N4 C14 Co1 180.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N5 C16 C15 179.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 177.51(14) . . . . ?
Co1 N1 C1 C10 -12.2(3) . . . 2_655 ?
Co1 N1 C4 C3 -179.74(14) . . . . ?
Co1 N1 C4 C5 -6.2(3) . . . . ?
Co1 N2 C6 C5 13.6(3) . . . . ?
Co1 N2 C6 C7 -175.06(14) . . . . ?
Co1 N2 C9 C8 177.01(14) . . . . ?
Co1 N2 C9 C10 4.2(3) . . . . ?
N1 C1 C2 C3 3.1(2) . . . . ?
N1 C4 C5 C6 -11.4(3) . . . . ?
N1 C4 C5 C11 175.4(2) . . . . ?
N2 C6 C7 C8 -3.2(2) . . . . ?
N2 C9 C10 C1 14.3(3) . . . 2_655 ?
N2 C9 C10 C12 -174.03(19) . . . . ?
C1 N1 C4 C3 -1.0(2) . . . . ?
C1 N1 C4 C5 172.5(2) . . . . ?
C1 C2 C3 C4 -3.6(2) . . . . ?
C2 C3 C4 N1 3.0(2) . . . . ?
C2 C3 C4 C5 -170.6(2) . . . . ?
C3 C4 C5 C6 161.3(2) . . . . ?
C3 C4 C5 C11 -11.9(3) . . . . ?
C4 N1 C1 C2 -1.2(2) . . . . ?
C4 N1 C1 C10 169.10(19) . . . 2_655 ?
C4 C5 C6 N2 7.4(3) . . . . ?
C4 C5 C6 C7 -162.5(2) . . . . ?
C5 C6 C7 C8 168.2(2) . . . . ?
C6 N2 C9 C8 0.2(2) . . . . ?
C6 N2 C9 C10 -172.56(19) . . . . ?
C6 C7 C8 C9 3.2(2) . . . . ?
C7 C8 C9 N2 -2.2(2) . . . . ?
C7 C8 C9 C10 170.6(2) . . . . ?
C8 C9 C10 C1 -157.5(2) . . . 2_655 ?
C8 C9 C10 C12 14.2(3) . . . . ?
C9 N2 C6 C5 -169.6(2) . . . . ?
C9 N2 C6 C7 1.7(2) . . . . ?
C10 C1 C2 C3 -167.2(2) 2_655 . . . ?
C11 C5 C6 N2 -179.4(2) . . . . ?
C11 C5 C6 C7 10.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

