# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_100
_database_code_depnum_ccdc_archive 'CCDC 1049086'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2014-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(terpy)2(TCNQ)3(CH3CN)
_chemical_name_systematic        
'Cobalt(II) bis(2,2?:6?,2??-terpyridine) tri-7,7,8,8-tetracyanoquinodimethanide acetonitrile'
_chemical_formula_moiety         'C30 H22 Co N6, 3(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C68 H37 Co N19'
_chemical_formula_weight         1179.09
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.9411(10)
_cell_length_b                   8.6917(4)
_cell_length_c                   33.5158(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5517.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.525
_cell_measurement_theta_min      2.164
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.8653.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            77611
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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         0.971
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                10980
_reflns_number_total             14467
_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, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14467
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.010
_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)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          'Racemic twins'
_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:
 C51(H51), C15(H15), C38(H38), C9(H9), C39(H39), C7(H7), C36(H36), C63(H63),
 C50(H50), C47(H47), C8(H8), C6(H6), C62(H62), C30(H30), C48(H48), C35(H35),
 C60(H60), C13(H13), C29(H29), C2(H2), C12(H12), C14(H14), C27(H27), C4(H4),
 C59(H59), C25(H25), C3(H3), C23(H23), C19(H19), C17(H17), C22(H22), C28(H28),
 C18(H18), C24(H24)
2.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C)
;
_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 0.61795(3) 0.43265(6) 0.37021(2) 0.01413(12) Uani 1 1 d . . . . .
N3 N 0.58028(17) 0.2236(4) 0.36034(9) 0.0156(8) Uani 1 1 d . . . . .
N4 N 0.60068(19) 0.4356(4) 0.42665(10) 0.0165(8) Uani 1 1 d . . . . .
N2 N 0.65755(16) 0.6414(4) 0.36303(9) 0.0141(7) Uani 1 1 d . . . . .
N16 N 0.99262(19) 0.8309(5) 0.56199(11) 0.0230(9) Uani 1 1 d . . . . .
N9 N 0.6663(2) 0.1688(6) 0.68843(13) 0.0273(10) Uani 1 1 d . . . . .
N1 N 0.63671(18) 0.4223(4) 0.31560(10) 0.0136(7) Uani 1 1 d . . . . .
N5 N 0.71705(19) 0.3468(5) 0.39243(10) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.6794(2) 0.6722(5) 0.32486(12) 0.0157(9) Uani 1 1 d . . . . .
N6 N 0.51047(16) 0.5160(4) 0.37208(11) 0.0176(7) Uani 1 1 d . . . . .
N8 N 0.6677(2) 1.1616(5) 0.56982(12) 0.0265(9) Uani 1 1 d . . . . .
N12 N 0.8423(2) 1.0414(5) 0.52702(11) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.5875(2) 0.1759(5) 0.32170(12) 0.0160(9) Uani 1 1 d . . . . .
N7 N 0.62798(19) 0.7793(5) 0.48927(11) 0.0247(9) Uani 1 1 d . . . . .
C55 C 0.9818(2) 0.5375(6) 0.55219(12) 0.0169(9) Uani 1 1 d . . . . .
N13 N 0.8185(2) 0.0389(5) 0.64353(11) 0.0217(8) Uani 1 1 d . . . . .
C51 C 0.8318(2) 0.7003(5) 0.59484(12) 0.0154(9) Uani 1 1 d . . . . .
H51 H 0.8376 0.8072 0.5998 0.018 Uiso 1 1 calc R . . . .
C15 C 0.5466(2) 0.1304(6) 0.38614(12) 0.0189(9) Uani 1 1 d . . . . .
H15 H 0.5422 0.1616 0.4132 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6655(2) 0.7661(5) 0.59336(11) 0.0135(9) Uani 1 1 d . . . . .
C38 C 0.6811(2) 0.7254(6) 0.66437(12) 0.0175(9) Uani 1 1 d . . . . .
H38 H 0.6892 0.7658 0.6903 0.021 Uiso 1 1 calc R . . . .
C58 C 0.98473(19) 0.4362(5) 0.58432(12) 0.0143(8) Uani 1 1 d . . . . .
N18 N 1.0169(2) 0.2165(5) 0.75402(11) 0.0304(10) Uani 1 1 d . . . . .
N14 N 0.8632(2) 0.4159(5) 0.72345(11) 0.0230(9) Uani 1 1 d . . . . .
C9 C 0.7102(2) 0.8102(5) 0.31451(12) 0.0184(9) Uani 1 1 d . . . . .
H9 H 0.7245 0.8287 0.2878 0.022 Uiso 1 1 calc R . . . .
C53 C 0.8239(2) 0.1699(6) 0.64664(12) 0.0164(9) Uani 1 1 d . . . . .
N11 N 0.7843(2) 0.6516(5) 0.45244(11) 0.0243(9) Uani 1 1 d . . . . .
C65 C 0.9904(2) -0.0380(6) 0.67698(13) 0.0219(10) Uani 1 1 d . . . . .
C39 C 0.6767(2) 0.8243(6) 0.63285(12) 0.0154(9) Uani 1 1 d . . . . .
H39 H 0.6811 0.9320 0.6371 0.018 Uiso 1 1 calc R . . . .
C52 C 0.8324(2) 0.3315(5) 0.65181(12) 0.0143(9) Uani 1 1 d . . . . .
C7 C 0.6976(2) 0.8918(6) 0.38217(12) 0.0193(10) Uani 1 1 d . . . . .
H7 H 0.7037 0.9668 0.4025 0.023 Uiso 1 1 calc R . . . .
N15 N 0.9673(2) 0.4420(5) 0.47962(11) 0.0302(10) Uani 1 1 d . . . . .
C36 C 0.6628(2) 0.5062(6) 0.62027(13) 0.0159(9) Uani 1 1 d . . . . .
H36 H 0.6580 0.3985 0.6161 0.019 Uiso 1 1 calc R . . . .
C5 C 0.6215(2) 0.2915(5) 0.29605(12) 0.0152(9) Uani 1 1 d . . . . .
C41 C 0.6717(2) 0.3000(6) 0.68971(13) 0.0195(10) Uani 1 1 d . . . . .
C63 C 0.9996(2) 0.4898(6) 0.62394(13) 0.0152(8) Uani 1 1 d . . . . .
H63 H 1.0066 0.5966 0.6285 0.018 Uiso 1 1 calc R . . . .
C50 C 0.8367(2) 0.5978(5) 0.62559(12) 0.0154(9) Uani 1 1 d . . . . .
H50 H 0.8470 0.6349 0.6516 0.018 Uiso 1 1 calc R . . . .
C37 C 0.6740(2) 0.5647(5) 0.65949(12) 0.0166(9) Uani 1 1 d . . . . .
C54 C 0.8490(2) 0.3803(5) 0.69124(13) 0.0165(9) Uani 1 1 d . . . . .
C49 C 0.82689(19) 0.4372(5) 0.61981(11) 0.0131(8) Uani 1 1 d . . . . .
C45 C 0.8280(2) 0.9120(6) 0.52627(12) 0.0180(9) Uani 1 1 d . . . . .
C33 C 0.6650(2) 1.0299(6) 0.56565(12) 0.0190(10) Uani 1 1 d . . . . .
C43 C 0.8129(2) 0.7524(5) 0.52314(12) 0.0165(9) Uani 1 1 d . . . . .
C56 C 0.9726(2) 0.4848(6) 0.51203(13) 0.0207(10) Uani 1 1 d . . . . .
C31 C 0.6600(2) 0.8673(6) 0.56033(12) 0.0170(9) Uani 1 1 d . . . . .
C20 C 0.6490(2) 0.3732(6) 0.45164(12) 0.0189(9) Uani 1 1 d . . . . .
C47 C 0.8088(2) 0.4868(5) 0.54925(12) 0.0147(9) Uani 1 1 d . . . . .
H47 H 0.7995 0.4494 0.5231 0.018 Uiso 1 1 calc R . . . .
C57 C 0.9880(2) 0.7011(6) 0.55770(12) 0.0176(9) Uani 1 1 d . . . . .
C8 C 0.7201(2) 0.9215(6) 0.34356(14) 0.0199(9) Uani 1 1 d . . . . .
H8 H 0.7419 1.0168 0.3371 0.024 Uiso 1 1 calc R . . . .
N17 N 0.9854(2) -0.1692(5) 0.67508(13) 0.0310(10) Uani 1 1 d . . . . .
C6 C 0.6662(2) 0.7515(6) 0.39084(12) 0.0178(9) Uani 1 1 d . . . . .
H6 H 0.6502 0.7325 0.4173 0.021 Uiso 1 1 calc R . . . .
C64 C 0.9973(2) 0.1246(6) 0.68140(12) 0.0181(10) Uani 1 1 d . . . . .
C62 C 1.0037(2) 0.3896(5) 0.65506(12) 0.0156(9) Uani 1 1 d . . . . .
H62 H 1.0138 0.4279 0.6810 0.019 Uiso 1 1 calc R . . . .
C30 C 0.4679(2) 0.5575(6) 0.34197(14) 0.0226(10) Uani 1 1 d . . . . .
H30 H 0.4817 0.5328 0.3155 0.027 Uiso 1 1 calc R . . . .
N10 N 0.6931(3) 0.5715(5) 0.76405(12) 0.0353(11) Uani 1 1 d . . . . .
C44 C 0.7969(2) 0.6977(6) 0.48392(12) 0.0180(9) Uani 1 1 d . . . . .
C48 C 0.8132(2) 0.3845(5) 0.58026(12) 0.0137(8) Uani 1 1 d . . . . .
H48 H 0.8071 0.2777 0.5754 0.016 Uiso 1 1 calc R . . . .
C35 C 0.6590(2) 0.6057(6) 0.58848(12) 0.0154(9) Uani 1 1 d . . . . .
H35 H 0.6519 0.5652 0.5625 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6671(2) 0.5432(5) 0.29729(12) 0.0149(9) Uani 1 1 d . . . . .
C21 C 0.7151(2) 0.3221(5) 0.43221(12) 0.0189(9) Uani 1 1 d . . . . .
C61 C 0.9933(2) 0.2278(6) 0.64961(12) 0.0175(9) Uani 1 1 d . . . . .
C66 C 1.0086(2) 0.1768(6) 0.72158(13) 0.0201(9) Uani 1 1 d . . . . .
C32 C 0.6434(2) 0.8178(6) 0.52107(12) 0.0167(9) Uani 1 1 d . . . . .
C16 C 0.5383(2) 0.4874(5) 0.44084(12) 0.0171(9) Uani 1 1 d . . . . .
C60 C 0.9774(2) 0.1742(6) 0.60984(12) 0.0184(9) Uani 1 1 d . . . . .
H60 H 0.9703 0.0674 0.6053 0.022 Uiso 1 1 calc R . . . .
C13 C 0.5266(2) -0.0587(6) 0.33569(13) 0.0223(10) Uani 1 1 d . . . . .
H13 H 0.5083 -0.1553 0.3274 0.027 Uiso 1 1 calc R . . . .
C29 C 0.4047(2) 0.6350(6) 0.34775(15) 0.0263(11) Uani 1 1 d . . . . .
H29 H 0.3753 0.6608 0.3258 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6841(2) 0.5352(5) 0.25693(12) 0.0176(9) Uani 1 1 d . . . . .
H2 H 0.7060 0.6196 0.2438 0.021 Uiso 1 1 calc R . . . .
C12 C 0.5623(2) 0.0344(6) 0.30896(13) 0.0192(9) Uani 1 1 d . . . . .
H12 H 0.5695 0.0018 0.2822 0.023 Uiso 1 1 calc R . . . .
C46 C 0.8179(2) 0.6481(6) 0.55523(12) 0.0150(9) Uani 1 1 d . . . . .
C14 C 0.5181(2) -0.0093(5) 0.37459(14) 0.0214(9) Uani 1 1 d . . . . .
H14 H 0.4929 -0.0707 0.3932 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4280(2) 0.6286(6) 0.41803(14) 0.0239(10) Uani 1 1 d . . . . .
H27 H 0.4151 0.6520 0.4447 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6369(2) 0.2776(6) 0.25548(12) 0.0200(10) Uani 1 1 d . . . . .
H4 H 0.6260 0.1857 0.2414 0.024 Uiso 1 1 calc R . . . .
C59 C 0.9724(2) 0.2742(5) 0.57889(12) 0.0165(9) Uani 1 1 d . . . . .
H59 H 0.9606 0.2365 0.5531 0.020 Uiso 1 1 calc R . . . .
C26 C 0.4896(2) 0.5488(5) 0.40997(13) 0.0190(10) Uani 1 1 d . . . . .
C25 C 0.7769(2) 0.3126(6) 0.37275(16) 0.0251(10) Uani 1 1 d . . . . .
H25 H 0.7786 0.3294 0.3448 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6683(2) 0.4004(6) 0.23612(13) 0.0239(11) Uani 1 1 d . . . . .
H3 H 0.6793 0.3929 0.2085 0.029 Uiso 1 1 calc R . . . .
C42 C 0.6867(2) 0.5224(6) 0.73213(14) 0.0237(10) Uani 1 1 d . . . . .
C23 C 0.8328(3) 0.2248(6) 0.43270(17) 0.0341(13) Uani 1 1 d . . . . .
H23 H 0.8724 0.1833 0.4464 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6351(3) 0.3611(6) 0.49240(13) 0.0235(10) Uani 1 1 d . . . . .
H19 H 0.6690 0.3171 0.5099 0.028 Uiso 1 1 calc R . . . .
C40 C 0.6778(2) 0.4632(6) 0.69291(13) 0.0203(10) Uani 1 1 d . . . . .
C68 C 0.9158(4) 0.4005(8) 0.24710(18) 0.0489(16) Uani 1 1 d . . . . .
H68A H 0.8950 0.4259 0.2211 0.073 Uiso 1 1 calc GR . . . .
H68B H 0.9142 0.2889 0.2511 0.073 Uiso 1 1 calc GR . . . .
H68C H 0.9649 0.4356 0.2478 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.5218(2) 0.4772(6) 0.48128(12) 0.0240(11) Uani 1 1 d . . . . .
H17 H 0.4777 0.5127 0.4910 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7711(3) 0.2576(6) 0.45294(15) 0.0281(11) Uani 1 1 d . . . . .
H22 H 0.7670 0.2363 0.4806 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3856(2) 0.6738(7) 0.38638(15) 0.0292(12) Uani 1 1 d . . . . .
H28 H 0.3437 0.7309 0.3912 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5712(3) 0.4142(6) 0.50691(13) 0.0269(11) Uani 1 1 d . . . . .
H18 H 0.5611 0.4073 0.5346 0.032 Uiso 1 1 calc R . . . .
C24 C 0.8361(2) 0.2536(7) 0.39173(17) 0.0337(13) Uani 1 1 d . . . . .
H24 H 0.8781 0.2332 0.3771 0.040 Uiso 1 1 calc R . . . .
N19 N 0.8459(3) 0.5379(8) 0.3028(2) 0.0633(17) Uani 1 1 d . . . . .
C67 C 0.8769(3) 0.4747(8) 0.27782(19) 0.0425(15) 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 N3 1.980(4) . ?
Co1 N4 1.920(3) . ?
Co1 N2 1.978(4) . ?
Co1 N1 1.867(3) . ?
Co1 N5 2.153(4) . ?
Co1 N6 2.162(3) . ?
N3 C11 1.367(5) . ?
N3 C15 1.346(6) . ?
N4 C20 1.354(6) . ?
N4 C16 1.351(6) . ?
N2 C10 1.371(5) . ?
N2 C6 1.345(6) . ?
N16 C57 1.141(6) . ?
N9 C41 1.145(6) . ?
N1 C5 1.344(6) . ?
N1 C1 1.346(6) . ?
N5 C21 1.351(5) . ?
N5 C25 1.344(5) . ?
C10 C9 1.378(6) . ?
C10 C1 1.472(6) . ?
N6 C30 1.341(6) . ?
N6 C26 1.360(6) . ?
N8 C33 1.154(6) . ?
N12 C45 1.156(6) . ?
C11 C5 1.470(6) . ?
C11 C12 1.387(7) . ?
N7 C32 1.155(5) . ?
C55 C58 1.392(6) . ?
C55 C56 1.432(6) . ?
C55 C57 1.439(7) . ?
N13 C53 1.148(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.366(6) . ?
C51 C46 1.428(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(7) . ?
C34 C39 1.433(6) . ?
C34 C31 1.418(6) . ?
C34 C35 1.408(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(6) . ?
C38 C37 1.413(6) . ?
C58 C63 1.435(6) . ?
C58 C59 1.439(6) . ?
N18 C66 1.152(6) . ?
N14 C54 1.155(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(6) . ?
C53 C52 1.424(6) . ?
N11 C44 1.154(5) . ?
C65 N17 1.146(6) . ?
C65 C64 1.427(7) . ?
C39 H39 0.9500 . ?
C52 C54 1.423(6) . ?
C52 C49 1.416(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C7 C6 1.388(7) . ?
N15 C56 1.153(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.425(6) . ?
C36 C35 1.375(6) . ?
C5 C4 1.396(6) . ?
C41 C40 1.427(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.361(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.421(6) . ?
C37 C40 1.428(6) . ?
C49 C48 1.426(6) . ?
C45 C43 1.421(7) . ?
C33 C31 1.427(7) . ?
C43 C44 1.430(6) . ?
C43 C46 1.410(6) . ?
C31 C32 1.420(6) . ?
C20 C21 1.479(6) . ?
C20 C19 1.395(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(6) . ?
C47 C46 1.427(6) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C64 C61 1.395(6) . ?
C64 C66 1.437(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.432(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(7) . ?
N10 C42 1.158(6) . ?
C48 H48 0.9500 . ?
C35 H35 0.9500 . ?
C1 C2 1.392(5) . ?
C21 C22 1.386(6) . ?
C61 C60 1.444(6) . ?
C16 C26 1.484(6) . ?
C16 C17 1.393(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.357(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(6) . ?
C13 C14 1.382(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(7) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.384(6) . ?
C27 C28 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(7) . ?
C59 H59 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.389(6) . ?
C3 H3 0.9500 . ?
C42 C40 1.422(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(7) . ?
C23 C24 1.397(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.420(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
N19 C67 1.159(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N5 93.10(15) . . ?
N3 Co1 N6 88.45(14) . . ?
N4 Co1 N3 96.64(15) . . ?
N4 Co1 N2 99.90(15) . . ?
N4 Co1 N5 79.19(15) . . ?
N4 Co1 N6 78.84(15) . . ?
N2 Co1 N3 163.36(13) . . ?
N2 Co1 N5 91.68(14) . . ?
N2 Co1 N6 93.04(13) . . ?
N1 Co1 N3 81.99(15) . . ?
N1 Co1 N4 177.70(17) . . ?
N1 Co1 N2 81.53(15) . . ?
N1 Co1 N5 99.01(14) . . ?
N1 Co1 N6 102.93(15) . . ?
N5 Co1 N6 158.01(14) . . ?
C11 N3 Co1 113.6(3) . . ?
C15 N3 Co1 128.0(3) . . ?
C15 N3 C11 118.3(4) . . ?
C20 N4 Co1 119.3(3) . . ?
C16 N4 Co1 120.0(3) . . ?
C16 N4 C20 120.5(4) . . ?
C10 N2 Co1 114.0(3) . . ?
C6 N2 Co1 127.9(3) . . ?
C6 N2 C10 118.1(4) . . ?
C5 N1 Co1 118.6(3) . . ?
C5 N1 C1 122.0(4) . . ?
C1 N1 Co1 119.4(3) . . ?
C21 N5 Co1 111.9(3) . . ?
C25 N5 Co1 129.9(3) . . ?
C25 N5 C21 118.2(4) . . ?
N2 C10 C9 122.2(4) . . ?
N2 C10 C1 112.9(4) . . ?
C9 C10 C1 124.9(4) . . ?
C30 N6 Co1 129.4(3) . . ?
C30 N6 C26 118.2(4) . . ?
C26 N6 Co1 111.7(3) . . ?
N3 C11 C5 113.0(4) . . ?
N3 C11 C12 121.8(4) . . ?
C12 C11 C5 125.2(4) . . ?
C58 C55 C56 122.0(4) . . ?
C58 C55 C57 121.5(4) . . ?
C56 C55 C57 116.5(4) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C46 120.5(4) . . ?
C46 C51 H51 119.8 . . ?
N3 C15 H15 118.9 . . ?
N3 C15 C14 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C31 C34 C39 120.8(4) . . ?
C35 C34 C39 118.0(4) . . ?
C35 C34 C31 121.2(4) . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C37 121.8(4) . . ?
C37 C38 H38 119.1 . . ?
C55 C58 C63 121.2(4) . . ?
C55 C58 C59 121.0(4) . . ?
C63 C58 C59 117.8(4) . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
N13 C53 C52 177.7(5) . . ?
N17 C65 C64 177.2(5) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C54 C52 C53 115.6(4) . . ?
C49 C52 C53 122.6(4) . . ?
C49 C52 C54 121.7(4) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
N1 C5 C11 112.8(4) . . ?
N1 C5 C4 120.2(4) . . ?
C4 C5 C11 127.0(4) . . ?
N9 C41 C40 177.8(5) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.8(5) . . ?
C62 C63 H63 119.6 . . ?
C51 C50 H50 119.0 . . ?
C51 C50 C49 121.9(4) . . ?
C49 C50 H50 119.0 . . ?
C38 C37 C36 118.3(4) . . ?
C38 C37 C40 121.0(4) . . ?
C36 C37 C40 120.7(4) . . ?
N14 C54 C52 178.1(5) . . ?
C52 C49 C50 121.6(4) . . ?
C52 C49 C48 120.6(4) . . ?
C50 C49 C48 117.8(4) . . ?
N12 C45 C43 176.5(5) . . ?
N8 C33 C31 178.7(5) . . ?
C45 C43 C44 115.8(4) . . ?
C46 C43 C45 123.9(4) . . ?
C46 C43 C44 120.1(4) . . ?
N15 C56 C55 178.0(5) . . ?
C34 C31 C33 120.8(4) . . ?
C34 C31 C32 123.5(4) . . ?
C32 C31 C33 115.5(4) . . ?
N4 C20 C21 114.8(4) . . ?
N4 C20 C19 120.5(4) . . ?
C19 C20 C21 124.6(4) . . ?
C48 C47 H47 119.2 . . ?
C48 C47 C46 121.6(4) . . ?
C46 C47 H47 119.2 . . ?
N16 C57 C55 179.6(5) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N2 C6 C7 122.1(4) . . ?
N2 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C65 C64 C66 115.1(4) . . ?
C61 C64 C65 123.6(4) . . ?
C61 C64 C66 121.4(4) . . ?
C63 C62 H62 119.2 . . ?
C63 C62 C61 121.5(4) . . ?
C61 C62 H62 119.2 . . ?
N6 C30 H30 118.5 . . ?
N6 C30 C29 123.0(4) . . ?
C29 C30 H30 118.5 . . ?
N11 C44 C43 179.1(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 H48 119.8 . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(4) . . ?
C36 C35 H35 119.0 . . ?
N1 C1 C10 112.1(4) . . ?
N1 C1 C2 120.2(4) . . ?
C2 C1 C10 127.7(4) . . ?
N5 C21 C20 114.2(4) . . ?
N5 C21 C22 122.5(4) . . ?
C22 C21 C20 123.2(4) . . ?
C64 C61 C62 121.8(4) . . ?
C64 C61 C60 120.6(4) . . ?
C62 C61 C60 117.6(4) . . ?
N18 C66 C64 178.8(5) . . ?
N7 C32 C31 178.0(5) . . ?
N4 C16 C26 114.7(3) . . ?
N4 C16 C17 121.1(4) . . ?
C17 C16 C26 124.2(4) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 C61 120.9(5) . . ?
C59 C60 H60 119.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.1(4) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.3(4) . . ?
C28 C29 H29 120.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C43 C46 C51 121.1(4) . . ?
C43 C46 C47 121.1(4) . . ?
C47 C46 C51 117.7(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 H59 119.4 . . ?
N6 C26 C16 113.3(4) . . ?
N6 C26 C27 122.1(4) . . ?
C27 C26 C16 124.6(4) . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C24 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
N10 C42 C40 179.1(5) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.9(4) . . ?
C24 C23 H23 120.5 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 118.9(4) . . ?
C18 C19 H19 120.5 . . ?
C41 C40 C37 123.4(4) . . ?
C42 C40 C41 116.0(4) . . ?
C42 C40 C37 120.5(5) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C25 C24 C23 118.7(5) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N19 C67 C68 178.6(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       
'Magnetic properties, electrical conducting properties'
####################################################################### 
# 
# 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_150
_database_code_depnum_ccdc_archive 'CCDC 1049087'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2014-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(terpy)2(TCNQ)3(CH3CN)
_chemical_name_systematic        
'Cobalt(II) bis(2,2?:6?,2??-terpyridine) tri-7,7,8,8-tetracyanoquinodimethanide acetonitrile'
_chemical_formula_moiety         'C30 H22 Co N6, 3(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C68 H37 Co N19'
_chemical_formula_weight         1179.09
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   19.087(7)
_cell_length_b                   8.742(3)
_cell_length_c                   33.634(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5613(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.74
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.7908.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50404
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.854
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.998
_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         0.963
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6417
_reflns_number_total             9665
_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, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.370(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         9665
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      0.864
_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)+(0.0132P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.630(19) 0.370(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C59(H59), C60(H60),
 C62(H62), C63(H63), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C48(H48),
  C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C)
;
_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 0.38158(4) 0.43310(8) 0.37076(3) 0.01995(18) Uani 1 1 d . . . . .
N1 N 0.3635(3) 0.4224(5) 0.31607(14) 0.0189(12) Uani 1 1 d . . . . .
N2 N 0.4190(2) 0.2251(5) 0.36077(13) 0.0201(12) Uani 1 1 d . . . . .
N3 N 0.3417(2) 0.6405(5) 0.36363(14) 0.0203(12) Uani 1 1 d . . . . .
N4 N 0.3991(3) 0.4355(5) 0.42700(14) 0.0223(13) Uani 1 1 d . . . . .
N5 N 0.2833(3) 0.3470(5) 0.39263(14) 0.0235(13) Uani 1 1 d . . . . .
N6 N 0.4882(2) 0.5164(4) 0.37251(17) 0.0225(11) Uani 1 1 d . . . . .
C1 C 0.3783(3) 0.2933(6) 0.29638(17) 0.0206(14) Uani 1 1 d . . . . .
C2 C 0.3628(3) 0.2779(7) 0.25617(18) 0.0289(17) Uani 1 1 d . . . . .
H2 H 0.3732 0.1861 0.2423 0.035 Uiso 1 1 calc R . . . .
C3 C 0.3317(3) 0.4019(7) 0.23696(18) 0.0292(17) Uani 1 1 d . . . . .
H3 H 0.3208 0.3947 0.2095 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3162(3) 0.5367(7) 0.25765(17) 0.0262(16) Uani 1 1 d . . . . .
H4 H 0.2950 0.6211 0.2445 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3328(3) 0.5439(7) 0.29802(16) 0.0211(15) Uani 1 1 d . . . . .
C6 C 0.4527(3) 0.1309(7) 0.38640(17) 0.0257(16) Uani 1 1 d . . . . .
H6 H 0.4575 0.1613 0.4134 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4804(3) -0.0082(6) 0.3745(2) 0.0301(15) Uani 1 1 d . . . . .
H7 H 0.5049 -0.0698 0.3932 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4728(3) -0.0585(7) 0.33567(18) 0.0302(16) Uani 1 1 d . . . . .
H8 H 0.4913 -0.1541 0.3273 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4371(3) 0.0359(7) 0.30940(18) 0.0264(16) Uani 1 1 d . . . . .
H9 H 0.4298 0.0044 0.2827 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4118(3) 0.1778(6) 0.32234(17) 0.0204(15) Uani 1 1 d . . . . .
C11 C 0.3203(3) 0.6734(7) 0.32540(17) 0.0213(15) Uani 1 1 d . . . . .
C12 C 0.2893(3) 0.8084(6) 0.31508(17) 0.0231(15) Uani 1 1 d . . . . .
H12 H 0.2748 0.8258 0.2885 0.028 Uiso 1 1 calc R . . . .
C13 C 0.2793(3) 0.9211(7) 0.34418(19) 0.0292(16) Uani 1 1 d . . . . .
H13 H 0.2577 1.0158 0.3377 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3014(3) 0.8914(7) 0.38255(17) 0.0271(17) Uani 1 1 d . . . . .
H14 H 0.2956 0.9662 0.4028 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3321(3) 0.7524(7) 0.39132(17) 0.0236(15) Uani 1 1 d . . . . .
H15 H 0.3471 0.7339 0.4178 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4611(3) 0.4883(7) 0.44116(17) 0.0235(16) Uani 1 1 d . . . . .
C17 C 0.4771(4) 0.4780(7) 0.48139(18) 0.0322(18) Uani 1 1 d . . . . .
H17 H 0.5209 0.5133 0.4912 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4279(4) 0.4152(7) 0.50689(19) 0.0385(19) Uani 1 1 d . . . . .
H18 H 0.4378 0.4092 0.5345 0.046 Uiso 1 1 calc R . . . .
C19 C 0.3651(4) 0.3612(7) 0.49275(18) 0.0320(18) Uani 1 1 d . . . . .
H19 H 0.3317 0.3170 0.5103 0.038 Uiso 1 1 calc R . . . .
C20 C 0.3512(3) 0.3728(6) 0.45210(18) 0.0248(16) Uani 1 1 d . . . . .
C21 C 0.2847(3) 0.3217(6) 0.43254(18) 0.0249(16) Uani 1 1 d . . . . .
C22 C 0.2292(4) 0.2566(7) 0.4530(2) 0.0360(18) Uani 1 1 d . . . . .
H22 H 0.2331 0.2348 0.4806 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1684(4) 0.2243(8) 0.4328(2) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.1292 0.1829 0.4464 0.058 Uiso 1 1 calc R . . . .
C24 C 0.1649(4) 0.2529(8) 0.3920(2) 0.0416(19) Uani 1 1 d . . . . .
H24 H 0.1233 0.2324 0.3775 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2237(3) 0.3121(6) 0.3730(2) 0.0318(15) Uani 1 1 d . . . . .
H25 H 0.2218 0.3287 0.3451 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5092(3) 0.5481(6) 0.41070(18) 0.0245(16) Uani 1 1 d . . . . .
C27 C 0.5707(4) 0.6273(7) 0.4182(2) 0.0331(17) Uani 1 1 d . . . . .
H27 H 0.5841 0.6500 0.4447 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6128(4) 0.6735(8) 0.3866(2) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.6542 0.7310 0.3913 0.050 Uiso 1 1 calc R . . . .
C29 C 0.5939(4) 0.6350(7) 0.3483(2) 0.0331(18) Uani 1 1 d . . . . .
H29 H 0.6229 0.6598 0.3263 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5308(3) 0.5586(7) 0.3431(2) 0.0290(16) Uani 1 1 d . . . . .
H30 H 0.5170 0.5347 0.3167 0.035 Uiso 1 1 calc R . . . .
N15 N 0.0141(3) -0.1712(6) 0.67500(17) 0.0419(17) Uani 1 1 d . . . . .
N16 N -0.0159(3) 0.2146(6) 0.75377(16) 0.0419(17) Uani 1 1 d . . . . .
N17 N 0.0321(3) 0.4411(7) 0.48009(17) 0.0463(16) Uani 1 1 d . . . . .
N18 N 0.0072(3) 0.8295(6) 0.56211(15) 0.0280(14) Uani 1 1 d . . . . .
C55 C 0.0033(3) 0.1242(7) 0.68090(18) 0.0244(16) Uani 1 1 d . . . . .
C56 C 0.0098(3) -0.0402(8) 0.67674(18) 0.0288(16) Uani 1 1 d . . . . .
C57 C -0.0086(3) 0.1755(7) 0.7218(2) 0.0290(17) Uani 1 1 d . . . . .
C58 C 0.0071(3) 0.2261(7) 0.64948(17) 0.0213(15) Uani 1 1 d . . . . .
C59 C 0.0226(3) 0.1729(7) 0.60989(17) 0.0245(16) Uani 1 1 d . . . . .
H59 H 0.0297 0.0668 0.6053 0.029 Uiso 1 1 calc R . . . .
C60 C 0.0273(3) 0.2730(6) 0.57896(18) 0.0232(15) Uani 1 1 d . . . . .
H60 H 0.0389 0.2356 0.5533 0.028 Uiso 1 1 calc R . . . .
C61 C 0.0148(3) 0.4346(7) 0.58433(16) 0.0194(14) Uani 1 1 d . . . . .
C62 C -0.0001(4) 0.4888(8) 0.62406(19) 0.0209(14) Uani 1 1 d . . . . .
H62 H -0.0072 0.5949 0.6287 0.025 Uiso 1 1 calc R . . . .
C63 C -0.0039(3) 0.3874(6) 0.65500(17) 0.0233(15) Uani 1 1 d . . . . .
H63 H -0.0141 0.4248 0.6809 0.028 Uiso 1 1 calc R . . . .
C64 C 0.0180(3) 0.5362(6) 0.55254(17) 0.0209(15) Uani 1 1 d . . . . .
C65 C 0.0271(3) 0.4825(7) 0.51248(19) 0.0267(16) Uani 1 1 d . . . . .
C66 C 0.0114(3) 0.7009(8) 0.55817(17) 0.0238(15) Uani 1 1 d . . . . .
N7 N 0.3332(3) 0.1701(7) 0.68874(17) 0.0364(16) Uani 1 1 d . . . . .
N8 N 0.3064(3) 0.5724(7) 0.76369(17) 0.0514(18) Uani 1 1 d . . . . .
N9 N 0.3712(3) 0.7809(6) 0.48969(16) 0.0355(15) Uani 1 1 d . . . . .
N10 N 0.3314(3) 1.1616(6) 0.57011(16) 0.0371(15) Uani 1 1 d . . . . .
C31 C 0.3216(3) 0.4645(7) 0.69263(18) 0.0237(16) Uani 1 1 d . . . . .
C32 C 0.3282(3) 0.3015(8) 0.68985(19) 0.0267(16) Uani 1 1 d . . . . .
C33 C 0.3127(4) 0.5214(8) 0.7319(2) 0.0320(18) Uani 1 1 d . . . . .
C34 C 0.3248(3) 0.5646(7) 0.65941(17) 0.0200(14) Uani 1 1 d . . . . .
C35 C 0.3366(3) 0.5076(7) 0.62047(17) 0.0210(15) Uani 1 1 d . . . . .
H35 H 0.3415 0.4006 0.6164 0.025 Uiso 1 1 calc R . . . .
C36 C 0.3412(3) 0.6047(7) 0.58864(18) 0.0221(16) Uani 1 1 d . . . . .
H36 H 0.3491 0.5636 0.5629 0.027 Uiso 1 1 calc R . . . .
C37 C 0.3343(3) 0.7660(7) 0.59331(17) 0.0194(15) Uani 1 1 d . . . . .
C38 C 0.3226(3) 0.8244(7) 0.63300(18) 0.0228(15) Uani 1 1 d . . . . .
H38 H 0.3178 0.9313 0.6373 0.027 Uiso 1 1 calc R . . . .
C39 C 0.3186(3) 0.7250(6) 0.66419(18) 0.0221(15) Uani 1 1 d . . . . .
H39 H 0.3114 0.7650 0.6901 0.027 Uiso 1 1 calc R . . . .
C40 C 0.3394(3) 0.8686(7) 0.56075(18) 0.0205(16) Uani 1 1 d . . . . .
C41 C 0.3558(3) 0.8187(7) 0.52148(19) 0.0236(15) Uani 1 1 d . . . . .
C42 C 0.3348(3) 1.0302(8) 0.56605(17) 0.0248(16) Uani 1 1 d . . . . .
N11 N 0.1813(3) 0.0396(6) 0.64394(16) 0.0298(14) Uani 1 1 d . . . . .
N12 N 0.1365(3) 0.4172(6) 0.72354(15) 0.0324(14) Uani 1 1 d . . . . .
N13 N 0.2152(3) 0.6523(6) 0.45298(16) 0.0349(15) Uani 1 1 d . . . . .
N14 N 0.1573(3) 1.0414(6) 0.52731(16) 0.0337(15) Uani 1 1 d . . . . .
C43 C 0.1674(3) 0.3323(6) 0.65206(17) 0.0181(15) Uani 1 1 d . . . . .
C44 C 0.1756(3) 0.1702(7) 0.64696(17) 0.0199(15) Uani 1 1 d . . . . .
C45 C 0.1504(3) 0.3815(7) 0.6914(2) 0.0212(16) Uani 1 1 d . . . . .
C46 C 0.1730(3) 0.4366(6) 0.62014(16) 0.0172(13) Uani 1 1 d . . . . .
C47 C 0.1865(3) 0.3851(6) 0.58045(16) 0.0187(15) Uani 1 1 d . . . . .
H47 H 0.1923 0.2790 0.5754 0.022 Uiso 1 1 calc R . . . .
C48 C 0.1910(3) 0.4868(6) 0.55004(17) 0.0212(15) Uani 1 1 d . . . . .
H48 H 0.2010 0.4497 0.5241 0.025 Uiso 1 1 calc R . . . .
C49 C 0.1813(3) 0.6483(7) 0.55558(18) 0.0201(15) Uani 1 1 d . . . . .
C50 C 0.1678(3) 0.6999(7) 0.59503(16) 0.0183(15) Uani 1 1 d . . . . .
H50 H 0.1622 0.8062 0.6000 0.022 Uiso 1 1 calc R . . . .
C51 C 0.1627(3) 0.5983(6) 0.62598(18) 0.0209(15) Uani 1 1 d . . . . .
H51 H 0.1521 0.6353 0.6518 0.025 Uiso 1 1 calc R . . . .
C52 C 0.1865(3) 0.7528(6) 0.52336(17) 0.0199(14) Uani 1 1 d . . . . .
C53 C 0.2024(3) 0.6986(7) 0.48421(19) 0.0249(16) Uani 1 1 d . . . . .
C54 C 0.1712(3) 0.9123(7) 0.52664(17) 0.0241(15) Uani 1 1 d . . . . .
N19 N 0.1538(4) 0.5369(9) 0.3040(2) 0.077(3) Uani 1 1 d . . . . .
C67 C 0.1241(5) 0.4784(10) 0.2793(3) 0.054(2) Uani 1 1 d . . . . .
C68 C 0.0838(4) 0.3973(8) 0.2472(2) 0.060(2) Uani 1 1 d . . . . .
H68A H 0.1055 0.4180 0.2214 0.090 Uiso 1 1 calc GR . . . .
H68B H 0.0353 0.4340 0.2471 0.090 Uiso 1 1 calc GR . . . .
H68C H 0.0844 0.2869 0.2524 0.090 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 1.874(5) . ?
Co1 N2 1.982(5) . ?
Co1 N3 1.981(5) . ?
Co1 N4 1.921(5) . ?
Co1 N5 2.151(5) . ?
Co1 N6 2.163(5) . ?
N1 C1 1.339(6) . ?
N1 C5 1.356(7) . ?
N2 C6 1.355(6) . ?
N2 C10 1.364(7) . ?
N3 C11 1.380(7) . ?
N3 C15 1.363(7) . ?
N4 C16 1.357(7) . ?
N4 C20 1.359(7) . ?
N5 C21 1.361(7) . ?
N5 C25 1.351(7) . ?
N6 C26 1.373(7) . ?
N6 C30 1.334(7) . ?
C1 C2 1.390(8) . ?
C1 C10 1.480(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(7) . ?
C5 C11 1.479(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(8) . ?
C11 C12 1.364(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 C26 1.471(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(8) . ?
C20 C21 1.497(9) . ?
C21 C22 1.386(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C30 H30 0.9500 . ?
N15 C56 1.150(7) . ?
N16 C57 1.137(7) . ?
N17 C65 1.152(7) . ?
N18 C66 1.135(7) . ?
C55 C56 1.450(8) . ?
C55 C57 1.464(9) . ?
C55 C58 1.384(7) . ?
C58 C59 1.442(7) . ?
C58 C63 1.438(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.362(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.445(8) . ?
C61 C62 1.446(8) . ?
C61 C64 1.391(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.437(8) . ?
C64 C66 1.458(9) . ?
N7 C32 1.153(7) . ?
N8 C33 1.165(8) . ?
N9 C41 1.157(7) . ?
N10 C42 1.159(7) . ?
C31 C32 1.433(9) . ?
C31 C33 1.421(9) . ?
C31 C34 1.421(8) . ?
C34 C35 1.419(7) . ?
C34 C39 1.417(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.425(8) . ?
C37 C38 1.447(8) . ?
C37 C40 1.419(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.426(8) . ?
C40 C42 1.427(8) . ?
N11 C44 1.152(7) . ?
N12 C45 1.155(7) . ?
N13 C53 1.152(7) . ?
N14 C54 1.160(7) . ?
C43 C44 1.436(8) . ?
C43 C45 1.429(9) . ?
C43 C46 1.413(7) . ?
C46 C47 1.432(7) . ?
C46 C51 1.440(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.358(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.435(7) . ?
C49 C50 1.425(8) . ?
C49 C52 1.421(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.432(8) . ?
C52 C54 1.428(8) . ?
N19 C67 1.129(10) . ?
C67 C68 1.502(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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 81.61(19) . . ?
N1 Co1 N3 81.7(2) . . ?
N1 Co1 N4 177.7(2) . . ?
N1 Co1 N5 99.1(2) . . ?
N1 Co1 N6 102.5(2) . . ?
N2 Co1 N5 92.92(18) . . ?
N2 Co1 N6 88.53(18) . . ?
N3 Co1 N2 163.24(19) . . ?
N3 Co1 N5 91.56(18) . . ?
N3 Co1 N6 93.23(17) . . ?
N4 Co1 N2 96.56(19) . . ?
N4 Co1 N3 100.1(2) . . ?
N4 Co1 N5 79.5(2) . . ?
N4 Co1 N6 78.8(2) . . ?
N5 Co1 N6 158.3(2) . . ?
C1 N1 Co1 119.3(4) . . ?
C1 N1 C5 122.0(5) . . ?
C5 N1 Co1 118.7(4) . . ?
C6 N2 Co1 128.4(4) . . ?
C6 N2 C10 117.8(5) . . ?
C10 N2 Co1 113.7(4) . . ?
C11 N3 Co1 114.7(4) . . ?
C15 N3 Co1 128.8(4) . . ?
C15 N3 C11 116.5(5) . . ?
C16 N4 Co1 120.1(4) . . ?
C16 N4 C20 120.4(5) . . ?
C20 N4 Co1 119.4(4) . . ?
C21 N5 Co1 112.1(4) . . ?
C25 N5 Co1 130.3(4) . . ?
C25 N5 C21 117.5(6) . . ?
C26 N6 Co1 111.6(4) . . ?
C30 N6 Co1 130.3(5) . . ?
C30 N6 C26 117.4(5) . . ?
N1 C1 C2 121.2(5) . . ?
N1 C1 C10 112.0(5) . . ?
C2 C1 C10 126.8(5) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(6) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C11 113.0(5) . . ?
C4 C5 C11 127.1(6) . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C7 122.1(6) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(6) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C1 113.3(5) . . ?
N2 C10 C9 121.9(5) . . ?
C9 C10 C1 124.7(5) . . ?
N3 C11 C5 111.9(5) . . ?
C12 C11 N3 123.1(5) . . ?
C12 C11 C5 125.0(5) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(6) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.9(5) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 120.8(6) . . ?
N4 C16 C26 114.9(5) . . ?
C17 C16 C26 124.3(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(6) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 120.7(6) . . ?
N4 C20 C21 114.6(5) . . ?
C19 C20 C21 124.7(6) . . ?
N5 C21 C20 113.7(6) . . ?
N5 C21 C22 122.8(6) . . ?
C22 C21 C20 123.5(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(7) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(7) . . ?
C25 C24 H24 120.7 . . ?
N5 C25 C24 122.7(7) . . ?
N5 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N6 C26 C16 113.5(5) . . ?
N6 C26 C27 121.1(6) . . ?
C27 C26 C16 125.4(6) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 121.2 . . ?
C28 C29 C30 117.5(7) . . ?
C30 C29 H29 121.2 . . ?
N6 C30 C29 124.7(6) . . ?
N6 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
C56 C55 C57 114.0(5) . . ?
C58 C55 C56 124.1(6) . . ?
C58 C55 C57 121.9(5) . . ?
N15 C56 C55 177.3(7) . . ?
N16 C57 C55 178.1(7) . . ?
C55 C58 C59 120.5(5) . . ?
C55 C58 C63 121.7(5) . . ?
C63 C58 C59 117.8(5) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7(6) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.5(6) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 C62 117.9(6) . . ?
C64 C61 C60 121.4(5) . . ?
C64 C61 C62 120.7(6) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(6) . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 119.0 . . ?
C62 C63 C58 122.0(6) . . ?
C62 C63 H63 119.0 . . ?
C61 C64 C65 121.2(5) . . ?
C61 C64 C66 121.8(5) . . ?
C65 C64 C66 117.0(5) . . ?
N17 C65 C64 177.7(7) . . ?
N18 C66 C64 178.8(8) . . ?
C33 C31 C32 114.8(6) . . ?
C34 C31 C32 123.9(6) . . ?
C34 C31 C33 121.3(6) . . ?
N7 C32 C31 178.1(7) . . ?
N8 C33 C31 177.8(7) . . ?
C35 C34 C31 121.1(5) . . ?
C39 C34 C31 121.2(5) . . ?
C39 C34 C35 117.8(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(6) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 117.7(5) . . ?
C40 C37 C36 122.3(6) . . ?
C40 C37 C38 120.0(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 118.7 . . ?
C38 C39 C34 122.6(6) . . ?
C38 C39 H39 118.7 . . ?
C37 C40 C41 122.5(6) . . ?
C37 C40 C42 121.7(6) . . ?
C41 C40 C42 115.6(6) . . ?
N9 C41 C40 177.7(7) . . ?
N10 C42 C40 179.5(8) . . ?
C45 C43 C44 115.6(5) . . ?
C46 C43 C44 122.5(5) . . ?
C46 C43 C45 121.8(5) . . ?
N11 C44 C43 178.0(7) . . ?
N12 C45 C43 178.1(7) . . ?
C43 C46 C47 121.3(5) . . ?
C43 C46 C51 121.3(5) . . ?
C47 C46 C51 117.4(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.5(5) . . ?
C49 C48 H48 118.7 . . ?
C50 C49 C48 117.1(5) . . ?
C52 C49 C48 121.6(6) . . ?
C52 C49 C50 121.3(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 119.3 . . ?
C50 C51 C46 121.5(5) . . ?
C50 C51 H51 119.3 . . ?
C49 C52 C53 120.2(5) . . ?
C49 C52 C54 123.7(5) . . ?
C54 C52 C53 115.9(5) . . ?
N13 C53 C52 178.7(7) . . ?
N14 C54 C52 176.4(7) . . ?
N19 C67 C68 178.4(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.630(19)
2 0.370(19)
####################################################################### 
# 
# 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_180
_database_code_depnum_ccdc_archive 'CCDC 1049088'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2014-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(terpy)2(TCNQ)3(CH3CN)
_chemical_name_systematic        
'Cobalt(II) bis(2,2?:6?,2??-terpyridine) tri-7,7,8,8-tetracyanoquinodimethanide acetonitrile'
_chemical_formula_moiety         'C30 H22 Co N6, 3(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C68 H37 Co N19'
_chemical_formula_weight         1179.09
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.969(6)
_cell_length_b                   8.681(3)
_cell_length_c                   33.397(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5499(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.9096.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.1625
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            56984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.504
_diffrn_reflns_theta_min         1.219
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5866
_reflns_number_total             11364
_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, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11364
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      0.844
_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)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(3) 0.38(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36),
 C38(H38), C39(H39), C59(H59), C60(H60), C62(H62), C63(H63), C47(H47), C48(H48),
  C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C)
;
_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 0.38117(5) 0.06685(10) 0.37100(3) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.3633(3) 0.0757(7) 0.31623(18) 0.0208(15) Uani 1 1 d . . . . .
N2 N 0.3412(3) -0.1421(7) 0.36347(18) 0.0237(15) Uani 1 1 d . . . . .
N3 N 0.4186(3) 0.2764(6) 0.36057(17) 0.0239(16) Uani 1 1 d . . . . .
N4 N 0.3985(4) 0.0655(7) 0.42736(19) 0.0272(17) Uani 1 1 d . . . . .
N5 N 0.2831(3) 0.1528(7) 0.3930(2) 0.0302(17) Uani 1 1 d . . . . .
N6 N 0.4875(3) -0.0171(6) 0.3725(2) 0.0269(14) Uani 1 1 d . . . . .
C1 C 0.3330(4) -0.0434(9) 0.2977(2) 0.0251(19) Uani 1 1 d . . . . .
C2 C 0.3157(4) -0.0365(9) 0.2576(2) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.2936 -0.1212 0.2447 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3315(5) 0.0968(10) 0.2365(2) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.3209 0.1036 0.2087 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3627(4) 0.2202(10) 0.2562(2) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.3731 0.3129 0.2423 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3784(4) 0.2058(8) 0.2962(2) 0.0244(18) Uani 1 1 d . . . . .
C6 C 0.3309(4) -0.2527(10) 0.3916(2) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.3452 -0.2336 0.4184 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3003(4) -0.3911(9) 0.3823(3) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.2942 -0.4672 0.4025 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2787(4) -0.4194(9) 0.3439(3) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.2566 -0.5144 0.3373 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2893(4) -0.3082(9) 0.3146(2) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.2757 -0.3266 0.2877 0.035 Uiso 1 1 calc R . . . .
C10 C 0.3194(4) -0.1726(9) 0.3253(2) 0.0248(19) Uani 1 1 d . . . . .
C11 C 0.4117(4) 0.3222(9) 0.3218(2) 0.0258(19) Uani 1 1 d . . . . .
C12 C 0.4363(4) 0.4612(9) 0.3088(2) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.4295 0.4919 0.2818 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4713(4) 0.5572(10) 0.3353(2) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.4892 0.6540 0.3268 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4794(4) 0.5087(8) 0.3740(3) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.5038 0.5720 0.3926 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4526(4) 0.3698(9) 0.3862(2) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.4582 0.3390 0.4133 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4605(4) 0.0125(9) 0.4411(2) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.4765(5) 0.0233(10) 0.4818(2) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.5205 -0.0120 0.4918 0.046 Uiso 1 1 calc R . . . .
C18 C 0.4275(5) 0.0858(10) 0.5069(3) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.4376 0.0930 0.5347 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3647(5) 0.1381(9) 0.4931(2) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.3310 0.1815 0.5109 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3506(4) 0.1268(9) 0.4527(2) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.2850(5) 0.1781(9) 0.4323(3) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.2293(5) 0.2424(9) 0.4534(3) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.2333 0.2638 0.4812 0.052 Uiso 1 1 calc R . . . .
C23 C 0.1688(5) 0.2739(11) 0.4330(3) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.1291 0.3148 0.4467 0.067 Uiso 1 1 calc R . . . .
C24 C 0.1655(5) 0.2461(11) 0.3924(3) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.1235 0.2677 0.3780 0.062 Uiso 1 1 calc R . . . .
C25 C 0.2240(4) 0.1863(8) 0.3726(3) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.2221 0.1691 0.3445 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5082(4) -0.0476(8) 0.4107(3) 0.029(2) Uani 1 1 d . . . . .
C27 C 0.5694(5) -0.1264(9) 0.4184(3) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.5827 -0.1494 0.4452 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6114(5) -0.1718(10) 0.3867(3) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.6534 -0.2286 0.3915 0.055 Uiso 1 1 calc R . . . .
C29 C 0.5922(5) -0.1343(10) 0.3483(3) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.6215 -0.1608 0.3262 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5303(4) -0.0585(10) 0.3425(3) 0.034(2) Uani 1 1 d . . . . .
H30 H 0.5167 -0.0336 0.3158 0.041 Uiso 1 1 calc R . . . .
N7 N 0.3700(4) -0.2823(8) 0.4904(2) 0.0392(19) Uani 1 1 d . . . . .
N8 N 0.3308(4) -0.6617(8) 0.5706(2) 0.045(2) Uani 1 1 d . . . . .
N9 N 0.3334(4) 0.3283(9) 0.6887(2) 0.043(2) Uani 1 1 d . . . . .
N10 N 0.3060(4) -0.0698(9) 0.7629(2) 0.056(2) Uani 1 1 d . . . . .
C31 C 0.3388(4) -0.3676(9) 0.5615(2) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.3551(4) -0.3197(10) 0.5222(3) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.3342(4) -0.5310(10) 0.5665(2) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.3337(4) -0.2676(9) 0.5941(2) 0.0218(19) Uani 1 1 d . . . . .
C35 C 0.3406(4) -0.1061(9) 0.5896(2) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.3485 -0.0650 0.5636 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3364(4) -0.0077(9) 0.6213(2) 0.0262(19) Uani 1 1 d . . . . .
H36 H 0.3414 0.1001 0.6172 0.031 Uiso 1 1 calc R . . . .
C37 C 0.3248(4) -0.0651(9) 0.6597(2) 0.0233(18) Uani 1 1 d . . . . .
C38 C 0.3181(4) -0.2269(9) 0.6642(2) 0.027(2) Uani 1 1 d . . . . .
H38 H 0.3103 -0.2672 0.6903 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3222(4) -0.3251(9) 0.6337(2) 0.0254(19) Uani 1 1 d . . . . .
H39 H 0.3174 -0.4326 0.6382 0.030 Uiso 1 1 calc R . . . .
C40 C 0.3214(4) 0.0349(10) 0.6930(2) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.3278(4) 0.1974(11) 0.6900(3) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.3126(5) -0.0222(11) 0.7314(3) 0.041(2) Uani 1 1 d . . . . .
N15 N 0.0316(4) 0.0596(9) 0.4805(2) 0.051(2) Uani 1 1 d . . . . .
N16 N 0.0070(4) -0.3289(9) 0.5628(2) 0.0364(19) Uani 1 1 d . . . . .
N17 N 0.0143(4) 0.6703(8) 0.6748(2) 0.050(2) Uani 1 1 d . . . . .
N18 N -0.0151(4) 0.2879(9) 0.7534(2) 0.051(2) Uani 1 1 d . . . . .
C55 C 0.0173(4) -0.0355(9) 0.5533(2) 0.0270(19) Uani 1 1 d . . . . .
C56 C 0.0264(4) 0.0167(9) 0.5132(3) 0.032(2) Uani 1 1 d . . . . .
C57 C 0.0109(4) -0.1992(10) 0.5582(2) 0.0267(19) Uani 1 1 d . . . . .
C58 C 0.0143(4) 0.0653(9) 0.5849(2) 0.0236(18) Uani 1 1 d . . . . .
C59 C 0.0264(4) 0.2268(9) 0.5796(2) 0.028(2) Uani 1 1 d . . . . .
H59 H 0.0378 0.2642 0.5536 0.034 Uiso 1 1 calc R . . . .
C60 C 0.0221(4) 0.3271(9) 0.6101(2) 0.027(2) Uani 1 1 d . . . . .
H60 H 0.0294 0.4338 0.6054 0.033 Uiso 1 1 calc R . . . .
C61 C 0.0067(4) 0.2746(9) 0.6497(2) 0.0260(19) Uani 1 1 d . . . . .
C62 C -0.0041(4) 0.1128(9) 0.6549(2) 0.027(2) Uani 1 1 d . . . . .
H62 H -0.0141 0.0750 0.6810 0.033 Uiso 1 1 calc R . . . .
C63 C -0.0006(5) 0.0122(10) 0.6243(2) 0.0243(17) Uani 1 1 d . . . . .
H63 H -0.0080 -0.0945 0.6291 0.029 Uiso 1 1 calc R . . . .
C64 C 0.0034(4) 0.3759(9) 0.6812(2) 0.030(2) Uani 1 1 d . . . . .
C65 C 0.0095(4) 0.5391(11) 0.6768(2) 0.035(2) Uani 1 1 d . . . . .
C66 C -0.0087(5) 0.3257(10) 0.7211(3) 0.034(2) Uani 1 1 d . . . . .
N11 N 0.2145(4) -0.1535(8) 0.4533(2) 0.042(2) Uani 1 1 d . . . . .
N12 N 0.1570(4) -0.5407(8) 0.5279(2) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.1813(4) 0.4592(8) 0.6439(2) 0.0353(19) Uani 1 1 d . . . . .
N14 N 0.1366(4) 0.0814(8) 0.7231(2) 0.0387(19) Uani 1 1 d . . . . .
C43 C 0.1862(4) -0.2527(9) 0.5240(2) 0.0247(19) Uani 1 1 d . . . . .
C44 C 0.2013(4) -0.2003(10) 0.4848(3) 0.030(2) Uani 1 1 d . . . . .
C45 C 0.1704(4) -0.4129(10) 0.5272(2) 0.030(2) Uani 1 1 d . . . . .
C46 C 0.1806(4) -0.1475(9) 0.5563(2) 0.025(2) Uani 1 1 d . . . . .
C47 C 0.1902(4) 0.0117(8) 0.5503(2) 0.0219(18) Uani 1 1 d . . . . .
H47 H 0.1999 0.0487 0.5241 0.026 Uiso 1 1 calc R . . . .
C48 C 0.1859(4) 0.1132(9) 0.5809(2) 0.0240(19) Uani 1 1 d . . . . .
H48 H 0.1921 0.2200 0.5758 0.029 Uiso 1 1 calc R . . . .
C49 C 0.1722(4) 0.0623(8) 0.6205(2) 0.0197(17) Uani 1 1 d . . . . .
C50 C 0.1623(4) -0.0983(8) 0.6262(2) 0.0231(19) Uani 1 1 d . . . . .
H50 H 0.1517 -0.1354 0.6523 0.028 Uiso 1 1 calc R . . . .
C51 C 0.1674(4) -0.1997(9) 0.5958(2) 0.0238(19) Uani 1 1 d . . . . .
H51 H 0.1622 -0.3068 0.6009 0.029 Uiso 1 1 calc R . . . .
C52 C 0.1672(4) 0.1668(9) 0.6522(2) 0.0235(19) Uani 1 1 d . . . . .
C53 C 0.1759(4) 0.3298(10) 0.6473(2) 0.0241(19) Uani 1 1 d . . . . .
C54 C 0.1506(4) 0.1188(9) 0.6912(3) 0.025(2) Uani 1 1 d . . . . .
N19 N 0.1528(6) -0.0330(13) 0.3022(3) 0.087(3) Uani 1 1 d . . . . .
C67 C 0.1205(6) 0.0288(15) 0.2770(4) 0.072(4) Uani 1 1 d . . . . .
C68 C 0.0832(6) 0.1029(13) 0.2458(3) 0.076(4) Uani 1 1 d . . . . .
H68A H 0.1074 0.0851 0.2203 0.115 Uiso 1 1 calc GR . . . .
H68B H 0.0810 0.2138 0.2511 0.115 Uiso 1 1 calc GR . . . .
H68C H 0.0353 0.0612 0.2443 0.115 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 1.862(6) . ?
Co1 N2 1.982(6) . ?
Co1 N3 1.983(6) . ?
Co1 N4 1.910(6) . ?
Co1 N5 2.135(7) . ?
Co1 N6 2.145(6) . ?
N1 C1 1.336(9) . ?
N1 C5 1.343(9) . ?
N2 C6 1.357(9) . ?
N2 C10 1.366(9) . ?
N3 C11 1.361(8) . ?
N3 C15 1.345(8) . ?
N4 C16 1.344(10) . ?
N4 C20 1.350(9) . ?
N5 C21 1.331(9) . ?
N5 C25 1.343(9) . ?
N6 C26 1.360(10) . ?
N6 C30 1.339(9) . ?
C1 C2 1.379(10) . ?
C1 C10 1.476(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(10) . ?
C5 C11 1.466(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(10) . ?
C11 C12 1.363(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(10) . ?
C16 C26 1.458(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.356(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(11) . ?
C20 C21 1.487(11) . ?
C21 C22 1.387(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(11) . ?
C30 H30 0.9500 . ?
N7 C32 1.144(9) . ?
N8 C33 1.145(10) . ?
N9 C41 1.142(10) . ?
N10 C42 1.137(10) . ?
C31 C32 1.412(11) . ?
C31 C33 1.430(11) . ?
C31 C34 1.395(10) . ?
C34 C35 1.416(11) . ?
C34 C39 1.432(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(10) . ?
C37 C38 1.418(10) . ?
C37 C40 1.411(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.329(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.420(12) . ?
C40 C42 1.385(12) . ?
N15 C56 1.160(10) . ?
N16 C57 1.138(10) . ?
N17 C65 1.144(10) . ?
N18 C66 1.134(10) . ?
C55 C56 1.422(11) . ?
C55 C57 1.436(11) . ?
C55 C58 1.372(10) . ?
C58 C59 1.431(10) . ?
C58 C63 1.425(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.344(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.428(10) . ?
C61 C62 1.430(10) . ?
C61 C64 1.372(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.346(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.429(11) . ?
C64 C66 1.420(11) . ?
N11 C44 1.157(10) . ?
N12 C45 1.138(10) . ?
N13 C53 1.133(9) . ?
N14 C54 1.148(9) . ?
C43 C44 1.415(11) . ?
C43 C45 1.427(11) . ?
C43 C46 1.416(10) . ?
C46 C47 1.408(10) . ?
C46 C51 1.417(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.352(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.418(9) . ?
C49 C50 1.420(10) . ?
C49 C52 1.398(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.347(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.434(11) . ?
C52 C54 1.402(11) . ?
N19 C67 1.172(15) . ?
C67 C68 1.416(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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 81.0(3) . . ?
N1 Co1 N3 81.7(3) . . ?
N1 Co1 N4 177.9(3) . . ?
N1 Co1 N5 99.5(3) . . ?
N1 Co1 N6 102.0(3) . . ?
N2 Co1 N3 162.5(2) . . ?
N2 Co1 N5 91.7(2) . . ?
N2 Co1 N6 93.0(2) . . ?
N3 Co1 N5 93.0(2) . . ?
N3 Co1 N6 88.8(2) . . ?
N4 Co1 N2 100.7(3) . . ?
N4 Co1 N3 96.7(2) . . ?
N4 Co1 N5 79.2(3) . . ?
N4 Co1 N6 79.3(3) . . ?
N5 Co1 N6 158.5(3) . . ?
C1 N1 Co1 120.2(5) . . ?
C1 N1 C5 120.8(7) . . ?
C5 N1 Co1 119.0(5) . . ?
C6 N2 Co1 128.0(5) . . ?
C6 N2 C10 117.7(7) . . ?
C10 N2 Co1 114.3(5) . . ?
C11 N3 Co1 113.7(5) . . ?
C15 N3 Co1 127.8(5) . . ?
C15 N3 C11 118.4(6) . . ?
C16 N4 Co1 119.3(6) . . ?
C16 N4 C20 120.6(7) . . ?
C20 N4 Co1 119.9(6) . . ?
C21 N5 Co1 111.9(6) . . ?
C21 N5 C25 119.1(8) . . ?
C25 N5 Co1 129.0(6) . . ?
C26 N6 Co1 111.1(5) . . ?
C30 N6 Co1 130.0(6) . . ?
C30 N6 C26 118.4(7) . . ?
N1 C1 C2 121.3(7) . . ?
N1 C1 C10 111.8(6) . . ?
C2 C1 C10 126.8(7) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(8) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(8) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.9(7) . . ?
N1 C5 C11 112.5(6) . . ?
C4 C5 C11 126.6(7) . . ?
N2 C6 H6 119.1 . . ?
N2 C6 C7 121.7(8) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(8) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(8) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C1 112.6(7) . . ?
C9 C10 N2 122.8(7) . . ?
C9 C10 C1 124.6(7) . . ?
N3 C11 C5 113.1(7) . . ?
N3 C11 C12 121.9(7) . . ?
C12 C11 C5 125.0(7) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(8) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(8) . . ?
C15 C14 H14 119.7 . . ?
N3 C15 C14 121.3(8) . . ?
N3 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N4 C16 C17 120.0(8) . . ?
N4 C16 C26 115.3(7) . . ?
C17 C16 C26 124.6(8) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(8) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(8) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 120.7(8) . . ?
N4 C20 C21 113.2(7) . . ?
C19 C20 C21 126.1(8) . . ?
N5 C21 C20 115.2(8) . . ?
N5 C21 C22 123.1(9) . . ?
C22 C21 C20 121.7(8) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(9) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(9) . . ?
C25 C24 H24 120.1 . . ?
N5 C25 C24 120.4(9) . . ?
N5 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N6 C26 C16 113.9(7) . . ?
N6 C26 C27 121.2(8) . . ?
C27 C26 C16 124.9(8) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(8) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(9) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.5(9) . . ?
C30 C29 H29 120.8 . . ?
N6 C30 C29 123.1(8) . . ?
N6 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C32 C31 C33 114.5(8) . . ?
C34 C31 C32 123.8(8) . . ?
C34 C31 C33 121.4(7) . . ?
N7 C32 C31 178.3(9) . . ?
N8 C33 C31 179.7(12) . . ?
C31 C34 C35 121.8(7) . . ?
C31 C34 C39 121.0(7) . . ?
C35 C34 C39 117.2(7) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 117.7(7) . . ?
C36 C37 C40 120.8(7) . . ?
C40 C37 C38 121.5(7) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 C37 123.3(8) . . ?
C39 C38 H38 118.3 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.6(7) . . ?
C38 C39 H39 120.2 . . ?
C37 C40 C41 123.5(8) . . ?
C42 C40 C37 121.0(8) . . ?
C42 C40 C41 115.5(8) . . ?
N9 C41 C40 178.0(10) . . ?
N10 C42 C40 179.3(11) . . ?
C56 C55 C57 115.7(7) . . ?
C58 C55 C56 121.7(7) . . ?
C58 C55 C57 122.6(7) . . ?
N15 C56 C55 177.9(9) . . ?
N16 C57 C55 178.4(9) . . ?
C55 C58 C59 121.5(7) . . ?
C55 C58 C63 120.9(8) . . ?
C63 C58 C59 117.6(7) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.1(7) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(7) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 117.1(7) . . ?
C64 C61 C60 121.0(7) . . ?
C64 C61 C62 121.9(7) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 C61 122.5(7) . . ?
C63 C62 H62 118.7 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.1(8) . . ?
C62 C63 H63 119.9 . . ?
C61 C64 C65 123.6(8) . . ?
C61 C64 C66 122.0(7) . . ?
C66 C64 C65 114.4(7) . . ?
N17 C65 C64 177.6(10) . . ?
N18 C66 C64 176.7(10) . . ?
C44 C43 C45 115.1(7) . . ?
C44 C43 C46 120.8(7) . . ?
C46 C43 C45 123.8(7) . . ?
N11 C44 C43 178.0(9) . . ?
N12 C45 C43 176.7(10) . . ?
C43 C46 C51 121.0(7) . . ?
C47 C46 C43 121.0(7) . . ?
C47 C46 C51 117.9(7) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.9(7) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 117.1(7) . . ?
C52 C49 C48 121.2(7) . . ?
C52 C49 C50 121.8(7) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.1(7) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.3(7) . . ?
C50 C51 H51 119.8 . . ?
C49 C52 C53 123.1(7) . . ?
C49 C52 C54 121.7(7) . . ?
C54 C52 C53 115.2(7) . . ?
N13 C53 C52 178.3(9) . . ?
N14 C54 C52 179.1(10) . . ?
N19 C67 C68 178.3(14) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(3)
2 0.38(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_300
_database_code_depnum_ccdc_archive 'CCDC 1049089'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
'Cobalt(II) bis(2,2?:6?,2??-terpyridine) tri-7,7,8,8-tetracyanoquinodimethanide acetonitrile'
_chemical_formula_moiety         'C30 H22 Co N6, 3(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C68 H37 Co N19'
_chemical_formula_weight         1179.09
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   19.2853(15)
_cell_length_b                   8.7270(7)
_cell_length_c                   33.589(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5653.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            73630
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.212
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                8536
_reflns_number_total             11144
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11144
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.046
_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)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1483
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(2) 0.46(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C59(H59), C60(H60),
 C62(H62), C63(H63), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C48(H48),
  C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C)
;
_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 0.37828(3) 0.06745(8) 0.37122(2) 0.03326(19) Uani 1 1 d . . . . .
N1 N 0.3605(2) 0.0762(5) 0.31631(14) 0.0332(11) Uani 1 1 d . . . . .
N2 N 0.3380(2) -0.1417(6) 0.36370(12) 0.0372(11) Uani 1 1 d . . . . .
N3 N 0.4155(2) 0.2775(6) 0.36045(12) 0.0381(11) Uani 1 1 d . . . . .
N4 N 0.3951(3) 0.0651(6) 0.42723(14) 0.0381(12) Uani 1 1 d . . . . .
N5 N 0.2820(3) 0.1527(6) 0.39314(14) 0.0440(12) Uani 1 1 d . . . . .
N6 N 0.4823(2) -0.0181(5) 0.37331(16) 0.0425(11) Uani 1 1 d . . . . .
C1 C 0.3308(3) -0.0439(7) 0.29832(15) 0.0359(12) Uani 1 1 d . . . . .
C2 C 0.3156(3) -0.0369(8) 0.25797(17) 0.0512(17) Uani 1 1 d . . . . .
H2 H 0.2950 -0.1199 0.2452 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3315(4) 0.0946(9) 0.23698(18) 0.0552(18) Uani 1 1 d . . . . .
H3 H 0.3216 0.1004 0.2099 0.066 Uiso 1 1 calc R . . . .
C4 C 0.3621(4) 0.2184(8) 0.25615(17) 0.0501(16) Uani 1 1 d . . . . .
H4 H 0.3727 0.3076 0.2423 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3765(3) 0.2057(7) 0.29663(16) 0.0374(13) Uani 1 1 d . . . . .
C6 C 0.3277(3) -0.2512(8) 0.39115(18) 0.0456(15) Uani 1 1 d . . . . .
H6 H 0.3420 -0.2333 0.4172 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2967(3) -0.3893(8) 0.38206(19) 0.0522(17) Uani 1 1 d . . . . .
H7 H 0.2900 -0.4628 0.4018 0.063 Uiso 1 1 calc R . . . .
C8 C 0.2757(4) -0.4172(8) 0.3439(2) 0.0540(16) Uani 1 1 d . . . . .
H8 H 0.2541 -0.5090 0.3373 0.065 Uiso 1 1 calc R . . . .
C9 C 0.2873(3) -0.3065(8) 0.31511(18) 0.0474(15) Uani 1 1 d . . . . .
H9 H 0.2745 -0.3244 0.2888 0.057 Uiso 1 1 calc R . . . .
C10 C 0.3174(3) -0.1718(7) 0.32552(16) 0.0379(13) Uani 1 1 d . . . . .
C11 C 0.4091(3) 0.3222(7) 0.32165(16) 0.0350(12) Uani 1 1 d . . . . .
C12 C 0.4338(3) 0.4610(8) 0.30848(19) 0.0475(15) Uani 1 1 d . . . . .
H12 H 0.4276 0.4902 0.2821 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4677(4) 0.5561(8) 0.3345(2) 0.0556(17) Uani 1 1 d . . . . .
H13 H 0.4852 0.6497 0.3259 0.067 Uiso 1 1 calc R . . . .
C14 C 0.4755(3) 0.5112(8) 0.3734(2) 0.0568(16) Uani 1 1 d . . . . .
H14 H 0.4989 0.5734 0.3914 0.068 Uiso 1 1 calc R . . . .
C15 C 0.4480(3) 0.3723(8) 0.38545(18) 0.0472(15) Uani 1 1 d . . . . .
H15 H 0.4524 0.3438 0.4120 0.057 Uiso 1 1 calc R . . . .
C16 C 0.4561(3) 0.0141(7) 0.44136(16) 0.0428(14) Uani 1 1 d . . . . .
C17 C 0.4716(4) 0.0234(9) 0.48178(17) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.5138 -0.0122 0.4915 0.072 Uiso 1 1 calc R . . . .
C18 C 0.4234(5) 0.0859(10) 0.50697(19) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.4330 0.0920 0.5341 0.083 Uiso 1 1 calc R . . . .
C19 C 0.3616(4) 0.1395(9) 0.49281(19) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.3293 0.1828 0.5100 0.073 Uiso 1 1 calc R . . . .
C20 C 0.3480(4) 0.1280(8) 0.45199(16) 0.0455(15) Uani 1 1 d . . . . .
C21 C 0.2841(3) 0.1780(7) 0.43269(17) 0.0453(15) Uani 1 1 d . . . . .
C22 C 0.2280(4) 0.2407(9) 0.4525(2) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.2307 0.2609 0.4796 0.083 Uiso 1 1 calc R . . . .
C23 C 0.1684(5) 0.2729(11) 0.4320(3) 0.086(3) Uani 1 1 d . . . . .
H23 H 0.1302 0.3130 0.4453 0.104 Uiso 1 1 calc R . . . .
C24 C 0.1655(4) 0.2456(12) 0.3920(3) 0.082(3) Uani 1 1 d . . . . .
H24 H 0.1253 0.2659 0.3776 0.099 Uiso 1 1 calc R . . . .
C25 C 0.2242(3) 0.1867(8) 0.3733(3) 0.0601(16) Uani 1 1 d . . . . .
H25 H 0.2230 0.1705 0.3459 0.072 Uiso 1 1 calc R . . . .
C26 C 0.5035(3) -0.0463(7) 0.41099(19) 0.0458(16) Uani 1 1 d . . . . .
C27 C 0.5653(4) -0.1231(9) 0.4186(2) 0.0617(19) Uani 1 1 d . . . . .
H27 H 0.5788 -0.1439 0.4446 0.074 Uiso 1 1 calc R . . . .
C28 C 0.6060(4) -0.1678(10) 0.3872(3) 0.073(2) Uani 1 1 d . . . . .
H28 H 0.6467 -0.2222 0.3917 0.088 Uiso 1 1 calc R . . . .
C29 C 0.5863(4) -0.1317(10) 0.3492(3) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.6147 -0.1562 0.3278 0.078 Uiso 1 1 calc R . . . .
C30 C 0.5242(3) -0.0589(8) 0.3431(2) 0.0516(17) Uani 1 1 d . . . . .
H30 H 0.5106 -0.0369 0.3172 0.062 Uiso 1 1 calc R . . . .
N15 N 0.0281(4) 0.0636(9) 0.48038(19) 0.083(2) Uani 1 1 d . . . . .
N16 N 0.0041(3) -0.3228(8) 0.56145(19) 0.0590(16) Uani 1 1 d . . . . .
N17 N 0.0152(4) 0.6696(9) 0.6738(2) 0.078(2) Uani 1 1 d . . . . .
N18 N -0.0149(4) 0.2906(9) 0.75271(18) 0.083(2) Uani 1 1 d . . . . .
C55 C 0.0146(3) -0.0323(8) 0.55254(17) 0.0402(14) Uani 1 1 d . . . . .
C56 C 0.0231(3) 0.0205(9) 0.51217(19) 0.0524(17) Uani 1 1 d . . . . .
C57 C 0.0083(3) -0.1939(9) 0.55753(18) 0.0445(15) Uani 1 1 d . . . . .
C58 C 0.0123(3) 0.0688(7) 0.58405(17) 0.0365(13) Uani 1 1 d . . . . .
C59 C 0.0244(3) 0.2284(7) 0.57851(16) 0.0410(14) Uani 1 1 d . . . . .
H59 H 0.0355 0.2645 0.5533 0.049 Uiso 1 1 calc R . . . .
C60 C 0.0201(3) 0.3289(7) 0.60923(16) 0.0401(14) Uani 1 1 d . . . . .
H60 H 0.0267 0.4329 0.6045 0.048 Uiso 1 1 calc R . . . .
C61 C 0.0056(3) 0.2769(7) 0.64881(16) 0.0389(13) Uani 1 1 d . . . . .
C62 C -0.0048(3) 0.1167(7) 0.65445(16) 0.0395(13) Uani 1 1 d . . . . .
H62 H -0.0139 0.0800 0.6799 0.047 Uiso 1 1 calc R . . . .
C63 C -0.0018(3) 0.0167(8) 0.62378(18) 0.0382(13) Uani 1 1 d . . . . .
H63 H -0.0090 -0.0871 0.6285 0.046 Uiso 1 1 calc R . . . .
C64 C 0.0028(3) 0.3797(8) 0.68040(17) 0.0424(14) Uani 1 1 d . . . . .
C65 C 0.0090(4) 0.5413(10) 0.6756(2) 0.0553(18) Uani 1 1 d . . . . .
C66 C -0.0080(4) 0.3300(8) 0.7208(2) 0.0537(17) Uani 1 1 d . . . . .
N7 N 0.3657(3) -0.2838(9) 0.49047(18) 0.0714(19) Uani 1 1 d . . . . .
N8 N 0.3287(4) -0.6629(8) 0.5704(2) 0.0717(19) Uani 1 1 d . . . . .
N9 N 0.3318(4) 0.3230(9) 0.6886(2) 0.075(2) Uani 1 1 d . . . . .
N10 N 0.3043(5) -0.0747(10) 0.7631(2) 0.101(3) Uani 1 1 d . . . . .
C31 C 0.3369(3) -0.3719(8) 0.56129(17) 0.0399(14) Uani 1 1 d . . . . .
C32 C 0.3517(3) -0.3218(9) 0.52185(18) 0.0478(16) Uani 1 1 d . . . . .
C33 C 0.3314(3) -0.5319(9) 0.56632(19) 0.0479(16) Uani 1 1 d . . . . .
C34 C 0.3322(3) -0.2697(7) 0.59394(16) 0.0354(13) Uani 1 1 d . . . . .
C35 C 0.3383(3) -0.1111(8) 0.58906(17) 0.0407(14) Uani 1 1 d . . . . .
H35 H 0.3452 -0.0719 0.5636 0.049 Uiso 1 1 calc R . . . .
C36 C 0.3345(3) -0.0115(8) 0.62053(18) 0.0425(13) Uani 1 1 d . . . . .
H36 H 0.3388 0.0934 0.6163 0.051 Uiso 1 1 calc R . . . .
C37 C 0.3239(3) -0.0695(8) 0.65983(17) 0.0418(14) Uani 1 1 d . . . . .
C38 C 0.3167(3) -0.2291(8) 0.66430(17) 0.0428(14) Uani 1 1 d . . . . .
H38 H 0.3085 -0.2689 0.6895 0.051 Uiso 1 1 calc R . . . .
C39 C 0.3213(3) -0.3266(8) 0.63301(17) 0.0408(13) Uani 1 1 d . . . . .
H39 H 0.3174 -0.4316 0.6372 0.049 Uiso 1 1 calc R . . . .
C40 C 0.3203(3) 0.0316(9) 0.69282(19) 0.0494(16) Uani 1 1 d . . . . .
C41 C 0.3263(3) 0.1935(10) 0.6895(2) 0.0548(18) Uani 1 1 d . . . . .
C42 C 0.3114(4) -0.0257(11) 0.7318(2) 0.067(2) Uani 1 1 d . . . . .
N11 N 0.2087(3) -0.1530(8) 0.45268(17) 0.0680(17) Uani 1 1 d . . . . .
N12 N 0.1550(4) -0.5385(8) 0.5267(2) 0.0645(16) Uani 1 1 d . . . . .
N13 N 0.1799(3) 0.4553(7) 0.64305(18) 0.0549(14) Uani 1 1 d . . . . .
N14 N 0.1366(4) 0.0815(7) 0.72212(17) 0.0632(16) Uani 1 1 d . . . . .
C43 C 0.1820(3) -0.2522(7) 0.52313(16) 0.0394(13) Uani 1 1 d . . . . .
C44 C 0.1970(3) -0.1987(8) 0.48406(18) 0.0486(15) Uani 1 1 d . . . . .
C45 C 0.1677(3) -0.4104(9) 0.52604(19) 0.0470(15) Uani 1 1 d . . . . .
C46 C 0.1782(3) -0.1481(7) 0.55533(16) 0.0350(13) Uani 1 1 d . . . . .
C47 C 0.1872(3) 0.0117(7) 0.54934(16) 0.0367(13) Uani 1 1 d . . . . .
H47 H 0.1958 0.0477 0.5238 0.044 Uiso 1 1 calc R . . . .
C48 C 0.1835(3) 0.1135(7) 0.57975(15) 0.0344(12) Uani 1 1 d . . . . .
H48 H 0.1895 0.2175 0.5749 0.041 Uiso 1 1 calc R . . . .
C49 C 0.1704(3) 0.0607(6) 0.61941(15) 0.0309(11) Uani 1 1 d . . . . .
C50 C 0.1602(3) -0.0975(7) 0.62524(16) 0.0345(12) Uani 1 1 d . . . . .
H50 H 0.1504 -0.1334 0.6507 0.041 Uiso 1 1 calc R . . . .
C51 C 0.1644(3) -0.2000(7) 0.59440(15) 0.0348(12) Uani 1 1 d . . . . .
H51 H 0.1581 -0.3041 0.5992 0.042 Uiso 1 1 calc R . . . .
C52 C 0.1657(3) 0.1654(7) 0.65118(15) 0.0339(13) Uani 1 1 d . . . . .
C53 C 0.1742(3) 0.3254(8) 0.64600(16) 0.0385(14) Uani 1 1 d . . . . .
C54 C 0.1502(3) 0.1173(7) 0.69032(17) 0.0397(13) Uani 1 1 d . . . . .
N19 N 0.1481(8) -0.033(2) 0.3041(6) 0.173(6) Uani 1 1 d . . . . .
C67 C 0.1204(7) 0.029(2) 0.2781(5) 0.123(5) Uani 1 1 d . . . . .
C68 C 0.0833(7) 0.0955(16) 0.2473(4) 0.121(4) Uani 1 1 d . . . . .
H68A H 0.1106 0.0938 0.2234 0.181 Uiso 1 1 calc GR . . . .
H68B H 0.0724 0.1996 0.2541 0.181 Uiso 1 1 calc GR . . . .
H68C H 0.0411 0.0393 0.2430 0.181 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 1.878(5) . ?
Co1 N2 2.000(5) . ?
Co1 N3 2.001(5) . ?
Co1 N4 1.909(5) . ?
Co1 N5 2.131(5) . ?
Co1 N6 2.141(4) . ?
N1 C1 1.339(7) . ?
N1 C5 1.345(7) . ?
N2 C6 1.342(8) . ?
N2 C10 1.368(7) . ?
N3 C11 1.366(7) . ?
N3 C15 1.335(8) . ?
N4 C16 1.345(8) . ?
N4 C20 1.349(8) . ?
N5 C21 1.347(7) . ?
N5 C25 1.333(8) . ?
N6 C26 1.353(8) . ?
N6 C30 1.344(9) . ?
C1 C2 1.388(8) . ?
C1 C10 1.465(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(8) . ?
C5 C11 1.461(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(9) . ?
C11 C12 1.375(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(8) . ?
C16 C26 1.468(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(9) . ?
C20 C21 1.460(10) . ?
C21 C22 1.383(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(10) . ?
C30 H30 0.9300 . ?
N15 C56 1.136(9) . ?
N16 C57 1.135(9) . ?
N17 C65 1.128(9) . ?
N18 C66 1.134(9) . ?
C55 C56 1.442(9) . ?
C55 C57 1.425(9) . ?
C55 C58 1.379(8) . ?
C58 C59 1.424(8) . ?
C58 C63 1.436(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.357(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.432(8) . ?
C61 C62 1.426(9) . ?
C61 C64 1.390(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.351(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.424(10) . ?
C64 C66 1.439(9) . ?
N7 C32 1.137(8) . ?
N8 C33 1.153(9) . ?
N9 C41 1.136(10) . ?
N10 C42 1.145(10) . ?
C31 C32 1.424(9) . ?
C31 C33 1.411(10) . ?
C31 C34 1.416(8) . ?
C34 C35 1.399(9) . ?
C34 C39 1.419(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.428(9) . ?
C37 C38 1.408(9) . ?
C37 C40 1.418(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.355(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.422(11) . ?
C40 C42 1.411(11) . ?
N11 C44 1.149(8) . ?
N12 C45 1.145(9) . ?
N13 C53 1.142(8) . ?
N14 C54 1.143(8) . ?
C43 C44 1.422(9) . ?
C43 C45 1.411(10) . ?
C43 C46 1.414(8) . ?
C46 C47 1.419(9) . ?
C46 C51 1.414(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.355(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.432(7) . ?
C49 C50 1.409(8) . ?
C49 C52 1.408(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.371(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.417(9) . ?
C52 C54 1.412(8) . ?
N19 C67 1.16(2) . ?
C67 C68 1.39(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

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 80.92(19) . . ?
N1 Co1 N3 81.42(19) . . ?
N1 Co1 N4 178.1(2) . . ?
N1 Co1 N5 99.6(2) . . ?
N1 Co1 N6 102.6(2) . . ?
N2 Co1 N3 162.26(18) . . ?
N2 Co1 N5 91.4(2) . . ?
N2 Co1 N6 92.85(18) . . ?
N3 Co1 N5 93.2(2) . . ?
N3 Co1 N6 89.37(19) . . ?
N4 Co1 N2 100.40(19) . . ?
N4 Co1 N3 97.29(19) . . ?
N4 Co1 N5 79.1(2) . . ?
N4 Co1 N6 78.7(2) . . ?
N5 Co1 N6 157.9(2) . . ?
C1 N1 Co1 119.3(4) . . ?
C1 N1 C5 122.3(5) . . ?
C5 N1 Co1 118.4(4) . . ?
C6 N2 Co1 128.3(4) . . ?
C6 N2 C10 117.7(5) . . ?
C10 N2 Co1 114.0(4) . . ?
C11 N3 Co1 113.6(4) . . ?
C15 N3 Co1 128.5(4) . . ?
C15 N3 C11 117.7(5) . . ?
C16 N4 Co1 120.0(4) . . ?
C16 N4 C20 120.5(5) . . ?
C20 N4 Co1 119.2(4) . . ?
C21 N5 Co1 111.9(4) . . ?
C25 N5 Co1 129.3(4) . . ?
C25 N5 C21 118.7(6) . . ?
C26 N6 Co1 112.2(4) . . ?
C30 N6 Co1 129.1(4) . . ?
C30 N6 C26 118.3(6) . . ?
N1 C1 C2 119.8(5) . . ?
N1 C1 C10 113.0(5) . . ?
C2 C1 C10 127.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.1(6) . . ?
N1 C5 C11 113.6(5) . . ?
C4 C5 C11 126.3(6) . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C7 122.3(6) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(6) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C1 112.8(5) . . ?
C9 C10 N2 122.1(6) . . ?
C9 C10 C1 125.1(5) . . ?
N3 C11 C5 112.9(5) . . ?
N3 C11 C12 121.8(5) . . ?
C12 C11 C5 125.2(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.6(6) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N4 C16 C17 120.8(6) . . ?
N4 C16 C26 114.7(5) . . ?
C17 C16 C26 124.4(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.7(7) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(7) . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 120.4(7) . . ?
N4 C20 C21 114.7(5) . . ?
C19 C20 C21 124.9(6) . . ?
N5 C21 C20 114.4(5) . . ?
N5 C21 C22 121.1(7) . . ?
C22 C21 C20 124.4(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(8) . . ?
C25 C24 H24 120.9 . . ?
N5 C25 C24 122.5(8) . . ?
N5 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N6 C26 C16 113.3(5) . . ?
N6 C26 C27 121.3(6) . . ?
C27 C26 C16 125.4(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.1(7) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(7) . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 122.4(7) . . ?
N6 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C57 C55 C56 115.9(6) . . ?
C58 C55 C56 121.4(6) . . ?
C58 C55 C57 122.7(5) . . ?
N15 C56 C55 178.2(8) . . ?
N16 C57 C55 179.2(7) . . ?
C55 C58 C59 121.4(5) . . ?
C55 C58 C63 121.1(6) . . ?
C59 C58 C63 117.5(5) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.5(5) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.9(6) . . ?
C61 C60 H60 119.6 . . ?
C62 C61 C60 117.5(5) . . ?
C64 C61 C60 120.8(6) . . ?
C64 C61 C62 121.7(5) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.7(5) . . ?
C63 C62 H62 119.1 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C61 C64 C65 123.3(6) . . ?
C61 C64 C66 122.1(6) . . ?
C65 C64 C66 114.6(6) . . ?
N17 C65 C64 176.5(8) . . ?
N18 C66 C64 178.5(8) . . ?
C33 C31 C32 115.5(6) . . ?
C33 C31 C34 121.7(5) . . ?
C34 C31 C32 122.7(6) . . ?
N7 C32 C31 177.7(7) . . ?
N8 C33 C31 178.3(7) . . ?
C31 C34 C39 120.3(6) . . ?
C35 C34 C31 121.8(5) . . ?
C35 C34 C39 117.9(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(6) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 117.6(5) . . ?
C38 C37 C40 121.8(6) . . ?
C40 C37 C36 120.6(6) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(6) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.5(6) . . ?
C38 C39 H39 119.8 . . ?
C37 C40 C41 123.6(6) . . ?
C42 C40 C37 120.6(7) . . ?
C42 C40 C41 115.7(7) . . ?
N9 C41 C40 177.1(8) . . ?
N10 C42 C40 178.8(9) . . ?
C45 C43 C44 115.1(5) . . ?
C45 C43 C46 124.4(5) . . ?
C46 C43 C44 120.4(6) . . ?
N11 C44 C43 178.8(8) . . ?
N12 C45 C43 177.0(7) . . ?
C43 C46 C47 121.1(5) . . ?
C51 C46 C43 120.9(6) . . ?
C51 C46 C47 118.0(5) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(5) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(6) . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 118.0(5) . . ?
C52 C49 C48 120.5(5) . . ?
C52 C49 C50 121.4(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 H50 119.1 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(6) . . ?
C50 C51 H51 119.9 . . ?
C49 C52 C53 122.6(5) . . ?
C49 C52 C54 121.8(6) . . ?
C54 C52 C53 115.6(5) . . ?
N13 C53 C52 177.6(6) . . ?
N14 C54 C52 178.3(7) . . ?
N19 C67 C68 175.9(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(2)
2 0.46(2)




#===END


####################################################################### 
# 
# 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_pna21
_database_code_depnum_ccdc_archive 'CCDC 1426087'
_audit_update_record             
;
2015-09-19 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2014-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(terpy)2(TCNQ)3_MeCN
_chemical_name_systematic        
"Cobalt(II) bis(2,2';6',2"-terpyridine) tetracyanoquinodimethanide mono acetonitrile"
_chemical_formula_moiety         'C30 H22 Co N6, 3(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C68 H37 Co N19'
_chemical_formula_weight         1179.09
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.967(3)
_cell_length_b                   8.6864(12)
_cell_length_c                   33.532(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5524.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8425.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue/black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            54108
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7127
_reflns_number_total             10889
_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, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.437(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10889
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      0.872
_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)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.563(18) 0.437(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C59(H59), C60(H60),
 C62(H62), C63(H63), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C48(H48),
  C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C)
;
_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 0.61823(4) 0.06689(8) 0.62965(2) 0.01778(16) Uani 1 1 d . . . . .
N1 N 0.6370(2) 0.0775(5) 0.68408(12) 0.0173(11) Uani 1 1 d . . . . .
N2 N 0.6582(2) -0.1404(5) 0.63698(12) 0.0178(10) Uani 1 1 d . . . . .
N3 N 0.5807(2) 0.2755(5) 0.63962(11) 0.0167(11) Uani 1 1 d . . . . .
N4 N 0.6005(2) 0.0641(5) 0.57319(12) 0.0180(11) Uani 1 1 d . . . . .
N5 N 0.7170(2) 0.1531(5) 0.60758(13) 0.0213(11) Uani 1 1 d . . . . .
N6 N 0.5112(2) -0.0158(4) 0.62795(15) 0.0207(10) Uani 1 1 d . . . . .
C1 C 0.6673(3) -0.0434(6) 0.70242(15) 0.0191(13) Uani 1 1 d . . . . .
C2 C 0.6840(3) -0.0358(7) 0.74261(15) 0.0244(14) Uani 1 1 d . . . . .
H2 H 0.7057 -0.1206 0.7556 0.029 Uiso 1 1 calc R . . . .
C3 C 0.6684(3) 0.0975(7) 0.76357(16) 0.0272(15) Uani 1 1 d . . . . .
H3 H 0.6788 0.1040 0.7912 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6375(3) 0.2221(7) 0.74402(16) 0.0251(15) Uani 1 1 d . . . . .
H4 H 0.6276 0.3148 0.7579 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6214(3) 0.2078(6) 0.70377(15) 0.0207(13) Uani 1 1 d . . . . .
C6 C 0.6674(3) -0.2528(7) 0.60912(15) 0.0209(13) Uani 1 1 d . . . . .
H6 H 0.6519 -0.2344 0.5826 0.025 Uiso 1 1 calc R . . . .
C7 C 0.6983(3) -0.3915(6) 0.61789(16) 0.0247(15) Uani 1 1 d . . . . .
H7 H 0.7043 -0.4665 0.5975 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7207(3) -0.4222(7) 0.65617(18) 0.0256(14) Uani 1 1 d . . . . .
H8 H 0.7424 -0.5175 0.6626 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7105(3) -0.3093(6) 0.68532(16) 0.0213(14) Uani 1 1 d . . . . .
H9 H 0.7247 -0.3273 0.7121 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6799(3) -0.1731(6) 0.67493(16) 0.0182(13) Uani 1 1 d . . . . .
C11 C 0.5875(3) 0.3234(7) 0.67791(16) 0.0201(13) Uani 1 1 d . . . . .
C12 C 0.5632(3) 0.4646(6) 0.69092(16) 0.0236(14) Uani 1 1 d . . . . .
H12 H 0.5711 0.4967 0.7176 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5271(3) 0.5590(7) 0.66452(16) 0.0269(14) Uani 1 1 d . . . . .
H13 H 0.5085 0.6552 0.6729 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5190(3) 0.5092(6) 0.62583(19) 0.0260(13) Uani 1 1 d . . . . .
H14 H 0.4941 0.5712 0.6072 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5471(3) 0.3692(6) 0.61378(16) 0.0231(14) Uani 1 1 d . . . . .
H15 H 0.5425 0.3386 0.5867 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5383(3) 0.0121(6) 0.55907(16) 0.0213(14) Uani 1 1 d . . . . .
C17 C 0.5221(3) 0.0222(7) 0.51899(16) 0.0277(15) Uani 1 1 d . . . . .
H17 H 0.4781 -0.0135 0.5092 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5717(3) 0.0858(7) 0.49348(17) 0.0321(16) Uani 1 1 d . . . . .
H18 H 0.5617 0.0926 0.4658 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6350(3) 0.1393(7) 0.50778(16) 0.0263(15) Uani 1 1 d . . . . .
H19 H 0.6688 0.1833 0.4903 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6485(3) 0.1276(6) 0.54818(15) 0.0184(13) Uani 1 1 d . . . . .
C21 C 0.7147(3) 0.1782(6) 0.56756(16) 0.0221(14) Uani 1 1 d . . . . .
C22 C 0.7705(3) 0.2421(7) 0.54697(18) 0.0322(16) Uani 1 1 d . . . . .
H22 H 0.7667 0.2624 0.5192 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8320(4) 0.2761(7) 0.5673(2) 0.0410(18) Uani 1 1 d . . . . .
H23 H 0.8714 0.3185 0.5537 0.049 Uiso 1 1 calc R . . . .
C24 C 0.8352(3) 0.2476(7) 0.60768(19) 0.0359(16) Uani 1 1 d . . . . .
H24 H 0.8774 0.2678 0.6221 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7767(3) 0.1891(6) 0.6272(2) 0.0300(14) Uani 1 1 d . . . . .
H25 H 0.7787 0.1739 0.6553 0.036 Uiso 1 1 calc R . . . .
C26 C 0.4901(3) -0.0480(6) 0.58997(16) 0.0207(14) Uani 1 1 d . . . . .
C27 C 0.4289(3) -0.1281(7) 0.58189(18) 0.0287(15) Uani 1 1 d . . . . .
H27 H 0.4158 -0.1513 0.5552 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3867(3) -0.1741(8) 0.61387(19) 0.0331(17) Uani 1 1 d . . . . .
H28 H 0.3449 -0.2319 0.6092 0.040 Uiso 1 1 calc R . . . .
C29 C 0.4057(3) -0.1356(7) 0.65176(19) 0.0301(16) Uani 1 1 d . . . . .
H29 H 0.3765 -0.1617 0.6738 0.036 Uiso 1 1 calc R . . . .
C30 C 0.4683(3) -0.0577(7) 0.65751(18) 0.0258(15) Uani 1 1 d . . . . .
H30 H 0.4817 -0.0326 0.6840 0.031 Uiso 1 1 calc R . . . .
N15 N 0.9674(3) 0.0587(6) 0.52021(15) 0.0381(14) Uani 1 1 d . . . . .
N16 N 0.9927(3) -0.3301(6) 0.43829(14) 0.0278(13) Uani 1 1 d . . . . .
N17 N 0.9859(3) 0.6703(6) 0.32529(16) 0.0373(14) Uani 1 1 d . . . . .
N18 N 1.0163(3) 0.2843(6) 0.24644(14) 0.0353(14) Uani 1 1 d . . . . .
C55 C 0.9821(3) -0.0362(6) 0.44778(15) 0.0197(13) Uani 1 1 d . . . . .
C56 C 0.9729(3) 0.0166(6) 0.48780(17) 0.0221(14) Uani 1 1 d . . . . .
C57 C 0.9887(3) -0.1999(8) 0.44233(16) 0.0212(14) Uani 1 1 d . . . . .
C58 C 0.9850(3) 0.0651(7) 0.41558(15) 0.0184(12) Uani 1 1 d . . . . .
C59 C 0.9727(3) 0.2270(6) 0.42138(16) 0.0201(13) Uani 1 1 d . . . . .
H59 H 0.9613 0.2641 0.4472 0.024 Uiso 1 1 calc R . . . .
C60 C 0.9772(3) 0.3278(7) 0.39036(16) 0.0217(14) Uani 1 1 d . . . . .
H60 H 0.9699 0.4346 0.3949 0.026 Uiso 1 1 calc R . . . .
C61 C 0.9930(3) 0.2734(7) 0.35059(15) 0.0204(13) Uani 1 1 d . . . . .
C62 C 1.0032(3) 0.1117(6) 0.34524(15) 0.0207(14) Uani 1 1 d . . . . .
H62 H 1.0124 0.0735 0.3192 0.025 Uiso 1 1 calc R . . . .
C63 C 1.0000(3) 0.0109(7) 0.37609(17) 0.0196(12) Uani 1 1 d . . . . .
H63 H 1.0077 -0.0957 0.3715 0.023 Uiso 1 1 calc R . . . .
C64 C 0.9970(3) 0.3759(6) 0.31915(16) 0.0223(15) Uani 1 1 d . . . . .
C65 C 0.9903(3) 0.5396(7) 0.32328(17) 0.0257(14) Uani 1 1 d . . . . .
C66 C 1.0083(3) 0.3245(7) 0.27861(18) 0.0258(15) Uani 1 1 d . . . . .
N7 N 0.6285(3) -0.2805(6) 0.51057(14) 0.0324(13) Uani 1 1 d . . . . .
N8 N 0.6681(3) -0.6627(6) 0.43030(14) 0.0320(13) Uani 1 1 d . . . . .
N9 N 0.6667(3) 0.3310(7) 0.31175(16) 0.0345(14) Uani 1 1 d . . . . .
N10 N 0.6933(3) -0.0715(6) 0.23652(15) 0.0419(14) Uani 1 1 d . . . . .
C31 C 0.6601(3) -0.3680(6) 0.43978(16) 0.0184(14) Uani 1 1 d . . . . .
C32 C 0.6442(3) -0.3183(7) 0.47883(17) 0.0215(14) Uani 1 1 d . . . . .
C33 C 0.6652(3) -0.5309(7) 0.43406(16) 0.0228(14) Uani 1 1 d . . . . .
C34 C 0.6655(3) -0.2658(7) 0.40678(16) 0.0178(13) Uani 1 1 d . . . . .
C35 C 0.6593(3) -0.1053(7) 0.41174(16) 0.0204(14) Uani 1 1 d . . . . .
H35 H 0.6521 -0.0643 0.4377 0.024 Uiso 1 1 calc R . . . .
C36 C 0.6634(3) -0.0069(7) 0.37961(15) 0.0184(13) Uani 1 1 d . . . . .
H36 H 0.6587 0.1009 0.3836 0.022 Uiso 1 1 calc R . . . .
C37 C 0.6746(3) -0.0649(6) 0.34077(15) 0.0192(13) Uani 1 1 d . . . . .
C38 C 0.6812(3) -0.2252(6) 0.33571(16) 0.0202(13) Uani 1 1 d . . . . .
H38 H 0.6887 -0.2654 0.3097 0.024 Uiso 1 1 calc R . . . .
C39 C 0.6772(3) -0.3242(7) 0.36722(16) 0.0198(13) Uani 1 1 d . . . . .
H39 H 0.6820 -0.4319 0.3630 0.024 Uiso 1 1 calc R . . . .
C40 C 0.6783(3) 0.0365(7) 0.30771(16) 0.0229(14) Uani 1 1 d . . . . .
C41 C 0.6713(3) 0.1990(8) 0.31042(17) 0.0239(14) Uani 1 1 d . . . . .
C42 C 0.6869(3) -0.0213(7) 0.26820(19) 0.0285(16) Uani 1 1 d . . . . .
N11 N 0.7845(3) -0.1522(6) 0.54741(14) 0.0309(13) Uani 1 1 d . . . . .
N12 N 0.8422(3) -0.5422(6) 0.47279(14) 0.0297(13) Uani 1 1 d . . . . .
N13 N 0.8187(3) 0.4606(6) 0.35646(14) 0.0265(13) Uani 1 1 d . . . . .
N14 N 0.8633(3) 0.0835(6) 0.27669(14) 0.0290(12) Uani 1 1 d . . . . .
C43 C 0.8131(3) -0.2516(6) 0.47693(15) 0.0171(13) Uani 1 1 d . . . . .
C44 C 0.7972(3) -0.1985(7) 0.51616(16) 0.0220(14) Uani 1 1 d . . . . .
C45 C 0.8286(3) -0.4132(7) 0.47378(16) 0.0224(14) Uani 1 1 d . . . . .
C46 C 0.8182(3) -0.1479(7) 0.44459(16) 0.0184(14) Uani 1 1 d . . . . .
C47 C 0.8092(3) 0.0127(6) 0.45062(15) 0.0183(13) Uani 1 1 d . . . . .
H47 H 0.8001 0.0498 0.4768 0.022 Uiso 1 1 calc R . . . .
C48 C 0.8131(3) 0.1155(6) 0.41983(14) 0.0170(13) Uani 1 1 d . . . . .
H48 H 0.8067 0.2222 0.4248 0.020 Uiso 1 1 calc R . . . .
C49 C 0.8268(3) 0.0632(6) 0.38026(14) 0.0160(12) Uani 1 1 d . . . . .
C50 C 0.8369(3) -0.0978(6) 0.37429(16) 0.0188(13) Uani 1 1 d . . . . .
H50 H 0.8471 -0.1347 0.3483 0.023 Uiso 1 1 calc R . . . .
C51 C 0.8322(3) -0.2003(7) 0.40503(15) 0.0191(13) Uani 1 1 d . . . . .
H51 H 0.8383 -0.3071 0.4001 0.023 Uiso 1 1 calc R . . . .
C52 C 0.8326(3) 0.1677(6) 0.34831(16) 0.0170(13) Uani 1 1 d . . . . .
C53 C 0.8237(3) 0.3300(7) 0.35342(16) 0.0191(13) Uani 1 1 d . . . . .
C54 C 0.8495(3) 0.1192(7) 0.30884(18) 0.0203(14) Uani 1 1 d . . . . .
N19 N 0.8454(3) -0.0369(8) 0.6967(2) 0.0621(19) Uani 1 1 d . . . . .
C67 C 0.8764(4) 0.0234(9) 0.7214(2) 0.0450(19) Uani 1 1 d . . . . .
C68 C 0.9160(4) 0.1015(8) 0.75342(18) 0.050(2) Uani 1 1 d . . . . .
H68A H 0.9150 0.2130 0.7489 0.075 Uiso 1 1 calc GR . . . .
H68B H 0.9650 0.0655 0.7533 0.075 Uiso 1 1 calc GR . . . .
H68C H 0.8944 0.0780 0.7792 0.075 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 1.862(4) . ?
Co1 N2 1.969(4) . ?
Co1 N3 1.975(4) . ?
Co1 N4 1.923(4) . ?
Co1 N5 2.149(5) . ?
Co1 N6 2.154(4) . ?
N1 C1 1.346(6) . ?
N1 C5 1.343(6) . ?
N2 C6 1.362(6) . ?
N2 C10 1.367(6) . ?
N3 C11 1.356(6) . ?
N3 C15 1.349(6) . ?
N4 C16 1.349(7) . ?
N4 C20 1.355(7) . ?
N5 C21 1.360(6) . ?
N5 C25 1.347(7) . ?
N6 C26 1.363(7) . ?
N6 C30 1.333(7) . ?
C1 C2 1.386(7) . ?
C1 C10 1.476(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 C11 1.474(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(7) . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 C26 1.477(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C20 C21 1.481(8) . ?
C21 C22 1.380(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C30 H30 0.9500 . ?
N15 C56 1.152(7) . ?
N16 C57 1.141(7) . ?
N17 C65 1.140(7) . ?
N18 C66 1.144(7) . ?
C55 C56 1.429(7) . ?
C55 C57 1.439(8) . ?
C55 C58 1.394(7) . ?
C58 C59 1.438(8) . ?
C58 C63 1.434(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.363(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.446(7) . ?
C61 C62 1.429(7) . ?
C61 C64 1.382(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.356(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.435(8) . ?
C64 C66 1.447(8) . ?
N7 C32 1.153(7) . ?
N8 C33 1.153(7) . ?
N9 C41 1.150(7) . ?
N10 C42 1.155(7) . ?
C31 C32 1.412(8) . ?
C31 C33 1.432(8) . ?
C31 C34 1.422(7) . ?
C34 C35 1.409(8) . ?
C34 C39 1.437(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.413(7) . ?
C37 C38 1.409(7) . ?
C37 C40 1.417(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.421(8) . ?
C40 C42 1.426(8) . ?
N11 C44 1.148(7) . ?
N12 C45 1.151(7) . ?
N13 C53 1.143(7) . ?
N14 C54 1.152(7) . ?
C43 C44 1.427(7) . ?
C43 C45 1.437(8) . ?
C43 C46 1.413(7) . ?
C46 C47 1.420(7) . ?
C46 C51 1.428(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.426(7) . ?
C49 C50 1.426(7) . ?
C49 C52 1.409(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.430(8) . ?
C52 C54 1.425(8) . ?
N19 C67 1.143(9) . ?
C67 C68 1.475(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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 81.35(19) . . ?
N1 Co1 N3 81.79(18) . . ?
N1 Co1 N4 177.7(2) . . ?
N1 Co1 N5 98.87(18) . . ?
N1 Co1 N6 102.8(2) . . ?
N2 Co1 N3 163.02(17) . . ?
N2 Co1 N5 91.49(17) . . ?
N2 Co1 N6 93.51(16) . . ?
N3 Co1 N5 93.02(17) . . ?
N3 Co1 N6 88.34(16) . . ?
N4 Co1 N2 100.29(18) . . ?
N4 Co1 N3 96.62(17) . . ?
N4 Co1 N5 79.49(18) . . ?
N4 Co1 N6 78.8(2) . . ?
N5 Co1 N6 158.22(18) . . ?
C1 N1 Co1 119.4(4) . . ?
C5 N1 Co1 118.8(4) . . ?
C5 N1 C1 121.8(5) . . ?
C6 N2 Co1 128.2(4) . . ?
C6 N2 C10 116.8(5) . . ?
C10 N2 Co1 115.0(4) . . ?
C11 N3 Co1 114.0(3) . . ?
C15 N3 Co1 128.0(3) . . ?
C15 N3 C11 117.9(5) . . ?
C16 N4 Co1 120.2(4) . . ?
C16 N4 C20 120.4(5) . . ?
C20 N4 Co1 119.1(4) . . ?
C21 N5 Co1 111.6(4) . . ?
C25 N5 Co1 130.2(4) . . ?
C25 N5 C21 118.2(5) . . ?
C26 N6 Co1 111.7(4) . . ?
C30 N6 Co1 130.3(4) . . ?
C30 N6 C26 117.4(5) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 C10 112.3(4) . . ?
C2 C1 C10 127.3(5) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 120.3(5) . . ?
N1 C5 C11 112.4(5) . . ?
C4 C5 C11 127.3(5) . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(5) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C1 112.0(5) . . ?
C9 C10 N2 123.1(5) . . ?
C9 C10 C1 124.9(5) . . ?
N3 C11 C5 112.9(5) . . ?
N3 C11 C12 122.6(5) . . ?
C12 C11 C5 124.4(5) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.1(6) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 121.5(5) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N4 C16 C17 121.0(5) . . ?
N4 C16 C26 114.4(5) . . ?
C17 C16 C26 124.6(5) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 120.8(5) . . ?
N4 C20 C21 114.8(5) . . ?
C19 C20 C21 124.4(5) . . ?
N5 C21 C20 114.3(5) . . ?
N5 C21 C22 122.3(6) . . ?
C22 C21 C20 123.4(5) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 121.8(6) . . ?
N5 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N6 C26 C16 113.7(5) . . ?
N6 C26 C27 122.2(5) . . ?
C27 C26 C16 124.1(5) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(6) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(6) . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C29 123.7(6) . . ?
N6 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C56 C55 C57 116.6(5) . . ?
C58 C55 C56 122.0(5) . . ?
C58 C55 C57 121.5(5) . . ?
N15 C56 C55 178.2(6) . . ?
N16 C57 C55 178.8(7) . . ?
C55 C58 C59 120.4(5) . . ?
C55 C58 C63 121.0(5) . . ?
C63 C58 C59 118.5(5) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(5) . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 117.7(5) . . ?
C64 C61 C60 120.3(5) . . ?
C64 C61 C62 122.0(5) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.2(5) . . ?
C63 C62 H62 118.9 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.1(6) . . ?
C62 C63 H63 120.0 . . ?
C61 C64 C65 124.0(5) . . ?
C61 C64 C66 121.8(5) . . ?
C65 C64 C66 114.2(5) . . ?
N17 C65 C64 177.6(7) . . ?
N18 C66 C64 179.0(7) . . ?
C32 C31 C33 116.1(5) . . ?
C32 C31 C34 123.1(5) . . ?
C34 C31 C33 120.5(5) . . ?
N7 C32 C31 177.2(6) . . ?
N8 C33 C31 178.2(7) . . ?
C31 C34 C39 120.6(5) . . ?
C35 C34 C31 121.3(5) . . ?
C35 C34 C39 118.1(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C40 120.4(5) . . ?
C38 C37 C36 118.5(5) . . ?
C38 C37 C40 121.1(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(5) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C37 C40 C41 124.3(5) . . ?
C37 C40 C42 120.9(5) . . ?
C41 C40 C42 114.8(5) . . ?
N9 C41 C40 178.3(7) . . ?
N10 C42 C40 178.3(7) . . ?
C44 C43 C45 115.3(5) . . ?
C46 C43 C44 121.0(5) . . ?
C46 C43 C45 123.5(5) . . ?
N11 C44 C43 178.4(6) . . ?
N12 C45 C43 177.2(6) . . ?
C43 C46 C47 120.6(5) . . ?
C43 C46 C51 121.5(5) . . ?
C47 C46 C51 117.9(5) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(5) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 117.9(5) . . ?
C52 C49 C48 121.1(5) . . ?
C52 C49 C50 121.0(5) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.7(5) . . ?
C51 C50 H50 119.2 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C49 C52 C53 122.4(5) . . ?
C49 C52 C54 122.2(5) . . ?
C54 C52 C53 115.4(5) . . ?
N13 C53 C52 177.3(6) . . ?
N14 C54 C52 178.4(6) . . ?
N19 C67 C68 179.6(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.563(18)
2 0.437(18)

####################################################################### 
# 
# 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_190k_a
_database_code_depnum_ccdc_archive 'CCDC 1426088'
_audit_update_record             
;
2015-09-19 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(terpy)2(TCNQ)3_MeCN
_chemical_name_systematic        
"Cobalt(II) bis(2,2';6',2"-terpyridine) tetracyanoquinodimethanide mono acetonitrile"
_chemical_formula_moiety         'C30 H22 Co N6, 3(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C68 H37 Co N19'
_chemical_formula_weight         1179.09
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   19.074(6)
_cell_length_b                   8.705(3)
_cell_length_c                   33.611(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5581(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    190
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0780 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.9188.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            55562
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8231
_reflns_number_total             11002
_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, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.018
_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)+(0.0167P)²+2.3072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8 0.2
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C59(H59), C60(H60),
 C62(H62), C63(H63), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C48(H48),
  C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C68(H68a,H68b,H68c)
;
_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 0.38112(3) 0.56679(7) 0.37079(2) 0.02228(15) Uani 1 1 d . . . . .
N1 N 0.3632(2) 0.5763(5) 0.31620(12) 0.0219(10) Uani 1 1 d . . . . .
N2 N 0.4186(2) 0.7763(4) 0.36067(11) 0.0245(10) Uani 1 1 d . . . . .
N3 N 0.34092(19) 0.3577(5) 0.36343(12) 0.0240(10) Uani 1 1 d . . . . .
N4 N 0.3983(2) 0.5648(5) 0.42711(12) 0.0242(10) Uani 1 1 d . . . . .
N5 N 0.4870(2) 0.4830(4) 0.37267(15) 0.0265(9) Uani 1 1 d . . . . .
N6 N 0.2832(2) 0.6531(5) 0.39267(13) 0.0287(11) Uani 1 1 d . . . . .
C1 C 0.3324(3) 0.4566(6) 0.29789(15) 0.0236(12) Uani 1 1 d . . . . .
C2 C 0.3164(3) 0.4635(6) 0.25787(15) 0.0312(13) Uani 1 1 d . . . . .
H2 H 0.2953 0.3783 0.2449 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3314(3) 0.5964(7) 0.23688(16) 0.0374(15) Uani 1 1 d . . . . .
H3 H 0.3201 0.6035 0.2094 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3631(3) 0.7194(6) 0.25622(16) 0.0340(14) Uani 1 1 d . . . . .
H4 H 0.3741 0.8109 0.2421 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3784(3) 0.7061(5) 0.29647(15) 0.0246(12) Uani 1 1 d . . . . .
C6 C 0.4521(3) 0.8696(6) 0.38585(15) 0.0308(13) Uani 1 1 d . . . . .
H6 H 0.4569 0.8388 0.4128 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4799(3) 1.0085(5) 0.37433(19) 0.0349(13) Uani 1 1 d . . . . .
H7 H 0.5045 1.0705 0.3929 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4717(3) 1.0571(6) 0.33543(16) 0.0362(14) Uani 1 1 d . . . . .
H8 H 0.4897 1.1536 0.3271 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4369(3) 0.9627(6) 0.30902(16) 0.0321(14) Uani 1 1 d . . . . .
H9 H 0.4302 0.9938 0.2822 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4117(3) 0.8218(6) 0.32206(15) 0.0233(12) Uani 1 1 d . . . . .
C11 C 0.3199(3) 0.3280(6) 0.32530(15) 0.0245(12) Uani 1 1 d . . . . .
C12 C 0.2888(3) 0.1913(6) 0.31487(16) 0.0309(14) Uani 1 1 d . . . . .
H12 H 0.2744 0.1732 0.2882 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2789(3) 0.0799(6) 0.34399(17) 0.0327(13) Uani 1 1 d . . . . .
H13 H 0.2572 -0.0151 0.3375 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3006(3) 0.1088(6) 0.38232(16) 0.0313(14) Uani 1 1 d . . . . .
H14 H 0.2944 0.0334 0.4024 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3316(3) 0.2478(6) 0.39138(16) 0.0293(13) Uani 1 1 d . . . . .
H15 H 0.3467 0.2667 0.4179 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3506(3) 0.6273(6) 0.45177(15) 0.0272(13) Uani 1 1 d . . . . .
C17 C 0.3642(3) 0.6387(6) 0.49237(17) 0.0384(16) Uani 1 1 d . . . . .
H17 H 0.3304 0.6822 0.5099 0.046 Uiso 1 1 calc R . . . .
C18 C 0.4272(3) 0.5861(7) 0.50670(16) 0.0426(16) Uani 1 1 d . . . . .
H18 H 0.4371 0.5928 0.5343 0.051 Uiso 1 1 calc R . . . .
C19 C 0.4758(3) 0.5240(6) 0.48137(16) 0.0376(15) Uani 1 1 d . . . . .
H19 H 0.5196 0.4891 0.4912 0.045 Uiso 1 1 calc R . . . .
C20 C 0.4600(3) 0.5128(6) 0.44101(15) 0.0283(13) Uani 1 1 d . . . . .
C21 C 0.5082(3) 0.4523(6) 0.41052(16) 0.0269(13) Uani 1 1 d . . . . .
C22 C 0.5696(3) 0.3734(6) 0.41819(19) 0.0416(16) Uani 1 1 d . . . . .
H22 H 0.5825 0.3500 0.4448 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6121(3) 0.3286(7) 0.3869(2) 0.0458(17) Uani 1 1 d . . . . .
H23 H 0.6542 0.2733 0.3916 0.055 Uiso 1 1 calc R . . . .
C24 C 0.5921(3) 0.3660(7) 0.3488(2) 0.0399(16) Uani 1 1 d . . . . .
H24 H 0.6211 0.3402 0.3268 0.048 Uiso 1 1 calc R . . . .
C25 C 0.5295(3) 0.4412(6) 0.34302(18) 0.0331(14) Uani 1 1 d . . . . .
H25 H 0.5158 0.4648 0.3165 0.040 Uiso 1 1 calc R . . . .
C26 C 0.2243(3) 0.6870(6) 0.3730(2) 0.0392(13) Uani 1 1 d . . . . .
H26 H 0.2226 0.6700 0.3451 0.047 Uiso 1 1 calc R . . . .
C27 C 0.1656(3) 0.7458(7) 0.3918(2) 0.0533(18) Uani 1 1 d . . . . .
H27 H 0.1241 0.7671 0.3771 0.064 Uiso 1 1 calc R . . . .
C28 C 0.1684(4) 0.7729(7) 0.4320(2) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.1288 0.8133 0.4456 0.070 Uiso 1 1 calc R . . . .
C29 C 0.2292(3) 0.7412(6) 0.45272(18) 0.0442(16) Uani 1 1 d . . . . .
H29 H 0.2326 0.7624 0.4804 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2851(3) 0.6779(6) 0.43237(16) 0.0291(13) Uani 1 1 d . . . . .
N15 N 0.0320(3) 0.5587(7) 0.47995(15) 0.0558(15) Uani 1 1 d . . . . .
N16 N 0.0066(2) 0.1718(6) 0.56190(14) 0.0365(13) Uani 1 1 d . . . . .
N17 N 0.0145(3) 1.1692(6) 0.67464(16) 0.0522(15) Uani 1 1 d . . . . .
N18 N -0.0156(3) 0.7876(6) 0.75334(15) 0.0502(15) Uani 1 1 d . . . . .
C55 C 0.0175(3) 0.4646(6) 0.55260(15) 0.0255(12) Uani 1 1 d . . . . .
C56 C 0.0262(3) 0.5174(6) 0.51242(17) 0.0327(14) Uani 1 1 d . . . . .
C57 C 0.0111(3) 0.3021(7) 0.55779(15) 0.0274(13) Uani 1 1 d . . . . .
C58 C 0.0145(2) 0.5658(6) 0.58441(15) 0.0239(11) Uani 1 1 d . . . . .
C59 C 0.0000(3) 0.5129(7) 0.62384(17) 0.0249(11) Uani 1 1 d . . . . .
H59 H -0.0075 0.4065 0.6285 0.030 Uiso 1 1 calc R . . . .
C60 C -0.0032(3) 0.6127(6) 0.65451(15) 0.0271(13) Uani 1 1 d . . . . .
H60 H -0.0126 0.5746 0.6804 0.033 Uiso 1 1 calc R . . . .
C61 C 0.0071(3) 0.7745(6) 0.64915(15) 0.0249(12) Uani 1 1 d . . . . .
C62 C 0.0223(3) 0.8261(6) 0.60952(15) 0.0284(13) Uani 1 1 d . . . . .
H62 H 0.0294 0.9326 0.6049 0.034 Uiso 1 1 calc R . . . .
C63 C 0.0267(3) 0.7278(6) 0.57871(15) 0.0252(12) Uani 1 1 d . . . . .
H63 H 0.0381 0.7654 0.5530 0.030 Uiso 1 1 calc R . . . .
C64 C 0.0030(3) 0.8764(6) 0.68087(16) 0.0288(13) Uani 1 1 d . . . . .
C65 C 0.0097(3) 1.0392(7) 0.67632(17) 0.0369(14) Uani 1 1 d . . . . .
C66 C -0.0083(3) 0.8259(6) 0.72099(18) 0.0343(14) Uani 1 1 d . . . . .
N7 N 0.3703(3) 0.2191(6) 0.48983(14) 0.0452(13) Uani 1 1 d . . . . .
N8 N 0.3311(3) -0.1608(6) 0.57005(14) 0.0443(14) Uani 1 1 d . . . . .
N9 N 0.3335(3) 0.8285(6) 0.68829(16) 0.0474(15) Uani 1 1 d . . . . .
N10 N 0.3057(3) 0.4290(6) 0.76340(16) 0.0610(16) Uani 1 1 d . . . . .
C31 C 0.3551(3) 0.1811(6) 0.52123(17) 0.0285(13) Uani 1 1 d . . . . .
C32 C 0.3341(3) -0.0305(7) 0.56604(16) 0.0309(13) Uani 1 1 d . . . . .
C33 C 0.3390(3) 0.1331(6) 0.56078(16) 0.0258(13) Uani 1 1 d . . . . .
C34 C 0.3340(3) 0.2332(6) 0.59354(15) 0.0223(12) Uani 1 1 d . . . . .
C35 C 0.3222(2) 0.1758(6) 0.63292(15) 0.0249(12) Uani 1 1 d . . . . .
H35 H 0.3171 0.0684 0.6372 0.030 Uiso 1 1 calc R . . . .
C36 C 0.3182(3) 0.2740(6) 0.66424(15) 0.0276(13) Uani 1 1 d . . . . .
H36 H 0.3105 0.2337 0.6901 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3251(2) 0.4351(6) 0.65937(15) 0.0254(12) Uani 1 1 d . . . . .
C38 C 0.3364(3) 0.4912(6) 0.62043(16) 0.0257(12) Uani 1 1 d . . . . .
H38 H 0.3410 0.5987 0.6163 0.031 Uiso 1 1 calc R . . . .
C39 C 0.3408(3) 0.3935(6) 0.58858(15) 0.0252(13) Uani 1 1 d . . . . .
H39 H 0.3486 0.4343 0.5627 0.030 Uiso 1 1 calc R . . . .
C40 C 0.3214(3) 0.5342(6) 0.69257(16) 0.0298(13) Uani 1 1 d . . . . .
C41 C 0.3280(3) 0.6975(7) 0.68949(17) 0.0338(14) Uani 1 1 d . . . . .
C42 C 0.3122(3) 0.4777(7) 0.73162(19) 0.0412(16) Uani 1 1 d . . . . .
N11 N 0.2142(3) 0.3468(5) 0.45297(14) 0.0409(13) Uani 1 1 d . . . . .
N12 N 0.1570(3) -0.0404(5) 0.52730(15) 0.0418(13) Uani 1 1 d . . . . .
N13 N 0.1811(2) 0.9582(5) 0.64358(14) 0.0360(12) Uani 1 1 d . . . . .
N14 N 0.1364(3) 0.5818(5) 0.72306(14) 0.0414(13) Uani 1 1 d . . . . .
C43 C 0.1859(3) 0.2480(6) 0.52344(15) 0.0232(12) Uani 1 1 d . . . . .
C44 C 0.2013(3) 0.3010(6) 0.48411(16) 0.0274(13) Uani 1 1 d . . . . .
C45 C 0.1705(3) 0.0876(6) 0.52670(16) 0.0290(13) Uani 1 1 d . . . . .
C46 C 0.1809(3) 0.3513(6) 0.55548(15) 0.0225(12) Uani 1 1 d . . . . .
C47 C 0.1676(2) 0.3004(6) 0.59486(14) 0.0224(12) Uani 1 1 d . . . . .
H47 H 0.1622 0.1936 0.5998 0.027 Uiso 1 1 calc R . . . .
C48 C 0.1624(2) 0.4010(5) 0.62576(15) 0.0224(12) Uani 1 1 d . . . . .
H48 H 0.1518 0.3634 0.6516 0.027 Uiso 1 1 calc R . . . .
C49 C 0.1725(2) 0.5622(6) 0.61996(14) 0.0202(11) Uani 1 1 d . . . . .
C50 C 0.1861(2) 0.6134(6) 0.58051(14) 0.0226(12) Uani 1 1 d . . . . .
H50 H 0.1925 0.7200 0.5755 0.027 Uiso 1 1 calc R . . . .
C51 C 0.1902(3) 0.5121(6) 0.54979(15) 0.0238(12) Uani 1 1 d . . . . .
H51 H 0.1994 0.5497 0.5238 0.029 Uiso 1 1 calc R . . . .
C52 C 0.1673(3) 0.6657(6) 0.65179(14) 0.0203(12) Uani 1 1 d . . . . .
C53 C 0.1759(3) 0.8279(6) 0.64676(15) 0.0243(12) Uani 1 1 d . . . . .
C54 C 0.1508(3) 0.6182(6) 0.69106(17) 0.0246(13) Uani 1 1 d . . . . .
N19 N 0.1534(4) 0.4645(10) 0.3035(3) 0.103(3) Uani 1 1 d . . . . .
C67 C 0.1228(5) 0.5231(10) 0.2790(3) 0.072(2) Uani 1 1 d . . . . .
C68 C 0.0842(4) 0.6012(9) 0.2472(2) 0.079(2) Uani 1 1 d . . . . .
H68A H 0.1060 0.5780 0.2215 0.118 Uiso 1 1 calc GR . . . .
H68B H 0.0853 0.7124 0.2518 0.118 Uiso 1 1 calc GR . . . .
H68C H 0.0354 0.5656 0.2471 0.118 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 1.868(4) . ?
Co1 N2 1.989(4) . ?
Co1 N3 1.991(4) . ?
Co1 N4 1.921(4) . ?
Co1 N5 2.149(4) . ?
Co1 N6 2.142(4) . ?
N1 C1 1.345(6) . ?
N1 C5 1.342(6) . ?
N2 C6 1.335(6) . ?
N2 C10 1.363(6) . ?
N3 C11 1.367(6) . ?
N3 C15 1.353(6) . ?
N4 C16 1.346(6) . ?
N4 C20 1.344(6) . ?
N5 C21 1.361(6) . ?
N5 C25 1.335(7) . ?
N6 C26 1.337(6) . ?
N6 C30 1.352(6) . ?
C1 C2 1.381(7) . ?
C1 C11 1.469(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 C10 1.469(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(7) . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 C30 1.476(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(7) . ?
C20 C21 1.474(7) . ?
C21 C22 1.381(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(7) . ?
N15 C56 1.154(7) . ?
N16 C57 1.146(7) . ?
N17 C65 1.136(7) . ?
N18 C66 1.146(7) . ?
C55 C56 1.436(7) . ?
C55 C57 1.430(7) . ?
C55 C58 1.387(7) . ?
C58 C59 1.430(7) . ?
C58 C63 1.442(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.349(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.434(7) . ?
C61 C62 1.435(7) . ?
C61 C64 1.389(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.346(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.432(7) . ?
C64 C66 1.435(8) . ?
N7 C31 1.143(6) . ?
N8 C32 1.144(6) . ?
N9 C41 1.146(7) . ?
N10 C42 1.156(7) . ?
C31 C33 1.427(7) . ?
C32 C33 1.438(7) . ?
C33 C34 1.407(7) . ?
C34 C35 1.433(7) . ?
C34 C39 1.412(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.358(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.418(7) . ?
C37 C38 1.413(7) . ?
C37 C40 1.413(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.430(8) . ?
C40 C42 1.413(8) . ?
N11 C44 1.146(6) . ?
N12 C45 1.144(6) . ?
N13 C53 1.144(6) . ?
N14 C54 1.154(6) . ?
C43 C44 1.431(7) . ?
C43 C45 1.431(7) . ?
C43 C46 1.406(7) . ?
C46 C47 1.419(7) . ?
C46 C51 1.423(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.431(6) . ?
C49 C50 1.423(6) . ?
C49 C52 1.402(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.360(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.431(7) . ?
C52 C54 1.418(7) . ?
N19 C67 1.131(10) . ?
C67 C68 1.465(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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 81.79(17) . . ?
N1 Co1 N3 81.24(17) . . ?
N1 Co1 N4 177.84(18) . . ?
N1 Co1 N5 102.49(19) . . ?
N1 Co1 N6 99.31(17) . . ?
N2 Co1 N3 162.94(16) . . ?
N2 Co1 N5 88.77(15) . . ?
N2 Co1 N6 92.89(16) . . ?
N3 Co1 N5 93.17(14) . . ?
N3 Co1 N6 91.58(16) . . ?
N4 Co1 N2 96.64(16) . . ?
N4 Co1 N3 100.37(17) . . ?
N4 Co1 N5 78.91(19) . . ?
N4 Co1 N6 79.25(18) . . ?
N6 Co1 N5 158.15(18) . . ?
C1 N1 Co1 119.7(3) . . ?
C5 N1 Co1 118.9(3) . . ?
C5 N1 C1 121.4(4) . . ?
C6 N2 Co1 128.4(3) . . ?
C6 N2 C10 118.2(4) . . ?
C10 N2 Co1 113.2(3) . . ?
C11 N3 Co1 113.7(3) . . ?
C15 N3 Co1 127.7(3) . . ?
C15 N3 C11 118.6(4) . . ?
C16 N4 Co1 119.2(4) . . ?
C20 N4 Co1 119.6(4) . . ?
C20 N4 C16 120.9(5) . . ?
C21 N5 Co1 111.9(4) . . ?
C25 N5 Co1 129.9(4) . . ?
C25 N5 C21 117.7(5) . . ?
C26 N6 Co1 129.9(4) . . ?
C26 N6 C30 118.3(5) . . ?
C30 N6 Co1 111.8(4) . . ?
N1 C1 C2 120.6(5) . . ?
N1 C1 C11 112.0(4) . . ?
C2 C1 C11 127.5(5) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.4(5) . . ?
N1 C5 C10 112.4(4) . . ?
C4 C5 C10 127.2(5) . . ?
N2 C6 H6 118.7 . . ?
N2 C6 C7 122.7(5) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C5 113.6(4) . . ?
N2 C10 C9 121.6(5) . . ?
C9 C10 C5 124.8(5) . . ?
N3 C11 C1 113.3(4) . . ?
N3 C11 C12 121.9(5) . . ?
C12 C11 C1 124.7(5) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 121.6(5) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N4 C16 C17 120.4(5) . . ?
N4 C16 C30 114.9(5) . . ?
C17 C16 C30 124.7(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(6) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 120.3(5) . . ?
N4 C20 C21 115.2(5) . . ?
C19 C20 C21 124.5(5) . . ?
N5 C21 C20 113.2(5) . . ?
N5 C21 C22 121.6(5) . . ?
C22 C21 C20 125.2(5) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
N5 C25 C24 123.4(6) . . ?
N5 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N6 C26 H26 118.7 . . ?
N6 C26 C27 122.6(6) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.7(6) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(6) . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C16 114.2(5) . . ?
N6 C30 C29 122.2(6) . . ?
C29 C30 C16 123.6(5) . . ?
C57 C55 C56 116.2(5) . . ?
C58 C55 C56 121.8(5) . . ?
C58 C55 C57 122.1(5) . . ?
N15 C56 C55 178.8(6) . . ?
N16 C57 C55 179.3(6) . . ?
C55 C58 C59 121.2(5) . . ?
C55 C58 C63 120.8(5) . . ?
C59 C58 C63 118.0(5) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(5) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.0 . . ?
C59 C60 C61 122.0(5) . . ?
C61 C60 H60 119.0 . . ?
C60 C61 C62 116.9(4) . . ?
C64 C61 C60 121.6(5) . . ?
C64 C61 C62 121.6(5) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(5) . . ?
C63 C62 H62 119.1 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(5) . . ?
C62 C63 H63 119.7 . . ?
C61 C64 C65 123.1(5) . . ?
C61 C64 C66 122.3(5) . . ?
C65 C64 C66 114.7(5) . . ?
N17 C65 C64 176.7(7) . . ?
N18 C66 C64 177.9(6) . . ?
N7 C31 C33 177.8(6) . . ?
N8 C32 C33 179.0(7) . . ?
C31 C33 C32 114.8(5) . . ?
C34 C33 C31 124.2(5) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 C39 120.9(5) . . ?
C39 C34 C35 117.9(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(5) . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 117.6(5) . . ?
C40 C37 C36 120.6(5) . . ?
C40 C37 C38 121.8(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(5) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.1(5) . . ?
C38 C39 H39 119.5 . . ?
C37 C40 C41 123.1(5) . . ?
C37 C40 C42 121.8(5) . . ?
C42 C40 C41 115.1(5) . . ?
N9 C41 C40 177.9(7) . . ?
N10 C42 C40 178.5(7) . . ?
C44 C43 C45 115.3(5) . . ?
C46 C43 C44 121.0(5) . . ?
C46 C43 C45 123.5(5) . . ?
N11 C44 C43 178.4(6) . . ?
N12 C45 C43 176.4(6) . . ?
C43 C46 C47 121.8(5) . . ?
C43 C46 C51 121.2(5) . . ?
C47 C46 C51 117.1(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(5) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.1(5) . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 117.3(4) . . ?
C52 C49 C48 121.1(4) . . ?
C52 C49 C50 121.5(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 119.0 . . ?
C50 C51 C46 121.9(5) . . ?
C50 C51 H51 119.0 . . ?
C49 C52 C53 122.4(5) . . ?
C49 C52 C54 122.6(5) . . ?
C54 C52 C53 115.0(4) . . ?
N13 C53 C52 177.9(6) . . ?
N14 C54 C52 178.6(6) . . ?
N19 C67 C68 179.0(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.511(18)
2 0.489(18)

