# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sg917a
_database_code_depnum_ccdc_archive 'CCDC 1862093'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H78 Co2 N10 O2, 2(C4 Co O4)'
_chemical_formula_sum            'C76 H78 Co4 N10 O10'
_chemical_formula_weight         1527.26
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00300 0.00200 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Co 0.34900 0.97200 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01100 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00600 0.00300 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.541(6)
_cell_length_b                   14.765(6)
_cell_length_c                   20.123(6)
_cell_angle_alpha                101.991(7)
_cell_angle_beta                 90.788(10)
_cell_angle_gamma                118.813(5)
_cell_volume                     3670(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      1.61
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.3819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1587.2725
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60046
_diffrn_reflns_theta_full        25.6010
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.61
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.9845
_diffrn_measured_fraction_theta_max 0.9845
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9478
_reflns_number_total             13592
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.6692
_refine_diff_density_min         -0.4961
_refine_diff_density_rms         0.1098
_refine_ls_d_res_high            0.8224
_refine_ls_d_res_low             12.6278
_refine_ls_goodness_of_fit_ref   1.0188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    116
_refine_ls_number_parameters     921
_refine_ls_number_reflns         13592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.0188
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+2.5269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1335
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C9(H9), C15(H15), C16(H16), C17(H17), C19(H19), C24(H24),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C42(H42), C49(H49),
  C50(H50), C58(H58)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C34(H34a,H34b,H34c), C36(H36a,H36b,H36c), C44(H44a,H44b,
 H44c), C48(H48a,H48b,H48c), C55(H55a,H55b,H55c), C62(H62a,H62b,H62c), C65(H65a,
 H65b,H65c), C69(H69a,H69b,H69c), C80(H80a,H80b,H80c), C82(H82a,H82b,H82c),
 C79(H79a,H79b,H79c), C83(H83a,H83b,H83c), C78(H78a,H78b,H78c), C75(H75a,H75b,
 H75c), C76(H76a,H76b,H76c), C77(H77a,H77b,H77c), C84(H84a,H84b,H84c), C88(H88a,
 H88b,H88c), C89(H89a,H89b,H89c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Co1 Co 0.19588(3) 0.47888(4) 0.36275(2) 0.02428(12) Uani 1.000000 .
Co2 Co -0.07527(3) 0.14882(3) 0.24341(2) 0.02407(12) Uani 1.000000 .
Co3 Co 0.57737(4) 0.84102(4) 0.57036(3) 0.04025(15) Uani 1.000000 .
Co4 Co 0.70885(5) 0.36991(5) 0.02019(3) 0.04812(17) Uani 1.000000 .
O6 O -0.15892(17) 0.33159(17) 0.34872(11) 0.0265(5) Uani 1.000000 .
N1 N 0.0570(2) 0.1655(2) 0.21419(13) 0.0237(6) Uani 1.000000 .
O5 O 0.27208(17) 0.31511(17) 0.22606(11) 0.0260(5) Uani 1.000000 .
N9 N 0.3114(2) 0.4493(2) 0.35147(13) 0.0232(6) Uani 1.000000 .
N10 N 0.0599(2) 0.4618(2) 0.38417(13) 0.0246(6) Uani 1.000000 .
N4 N -0.0331(2) 0.1096(2) 0.31197(13) 0.0247(6) Uani 1.000000 .
N5 N -0.1832(2) 0.1349(2) 0.30026(14) 0.0256(6) Uani 1.000000 .
N3 N -0.0740(2) 0.2605(2) 0.20567(14) 0.0291(7) Uani 1.000000 .
N8 N 0.1740(2) 0.4006(2) 0.42543(13) 0.0243(6) Uani 1.000000 .
N6 N 0.1906(2) 0.5000(2) 0.27168(15) 0.0324(7) Uani 1.000000 .
C2 C 0.0254(3) 0.4151(2) 0.43524(16) 0.0243(7) Uani 1.000000 .
H2 H -0.0374(3) 0.4068(2) 0.45339(16) 0.0292(9) Uiso 1.000000 R
N7 N 0.2859(2) 0.6396(3) 0.39732(15) 0.0353(7) Uani 1.000000 .
O9 O 0.5300(3) 0.3032(2) -0.08052(18) 0.0629(9) Uani 1.000000 .
C4 C -0.0935(3) 0.0825(3) 0.36395(16) 0.0260(7) Uani 1.000000 .
C5 C -0.0135(3) 0.6341(3) 0.31015(17) 0.0266(7) Uani 1.000000 .
C6 C -0.0030(3) 0.4971(3) 0.35458(16) 0.0242(7) Uani 1.000000 .
C7 C 0.1466(3) 0.2914(3) 0.52568(17) 0.0336(8) Uani 1.000000 .
H7 H 0.1373(3) 0.2542(3) 0.56053(17) 0.0403(10) Uiso 1.000000 R
C8 C -0.3221(2) 0.2851(3) 0.28210(16) 0.0252(7) Uani 1.000000 .
C9 C 0.3234(3) 0.3987(3) 0.39385(16) 0.0262(7) Uani 1.000000 .
H9 H 0.3796(3) 0.3832(3) 0.39456(16) 0.0314(9) Uiso 1.000000 R
C10 C 0.3815(3) 0.3733(3) 0.11435(16) 0.0268(7) Uani 1.000000 .
C11 C -0.2667(2) 0.1552(3) 0.28398(16) 0.0243(7) Uani 1.000000 .
C12 C 0.3831(2) 0.4832(3) 0.30251(16) 0.0242(7) Uani 1.000000 .
C13 C 0.1048(3) 0.2045(3) 0.15730(16) 0.0251(7) Uani 1.000000 .
C14 C -0.2951(3) 0.4013(3) 0.30747(17) 0.0280(8) Uani 1.000000 .
C15 C 0.1071(3) 0.1359(3) 0.25234(17) 0.0269(7) Uani 1.000000 .
H15 H 0.1711(3) 0.1369(3) 0.24213(17) 0.0322(9) Uiso 1.000000 R
C16 C -0.3582(3) 0.0771(3) 0.24231(17) 0.0286(8) Uani 1.000000 .
H16 H -0.3698(3) 0.0065(3) 0.22877(17) 0.0343(9) Uiso 1.000000 R
C17 C 0.0749(3) 0.3239(3) 0.51173(17) 0.0309(8) Uani 1.000000 .
H17 H 0.0165(3) 0.3092(3) 0.53680(17) 0.0371(10) Uiso 1.000000 R
C18 C 0.2452(3) 0.3687(3) 0.43883(16) 0.0262(7) Uani 1.000000 .
C19 C 0.5021(3) 0.5552(3) 0.19941(17) 0.0265(7) Uani 1.000000 .
H19 H 0.5421(3) 0.5806(3) 0.16389(17) 0.0319(9) Uiso 1.000000 R
O1 O 0.7321(3) 0.9902(3) 0.50043(18) 0.0787(11) Uani 1.000000 .
C21 C 0.3582(2) 0.4168(3) 0.23700(16) 0.0247(7) Uani 1.000000 .
C22 C 0.1088(4) 0.7327(4) 0.2332(3) 0.0641(14) Uani 1.000000 .
H22a H 0.1603(17) 0.714(3) 0.2485(6) 0.096(2) Uiso 1.000000 GR
H22b H 0.0609(5) 0.6770(18) 0.1935(6) 0.096(2) Uiso 1.000000 GR
H22c H 0.146(2) 0.8009(8) 0.2204(11) 0.096(2) Uiso 1.000000 GR
C23 C -0.1132(3) 0.4341(3) 0.33933(16) 0.0246(7) Uani 1.000000 .
C24 C -0.1805(3) 0.1000(3) 0.35517(16) 0.0265(7) Uani 1.000000 .
H24 H -0.2318(3) 0.0877(3) 0.38595(16) 0.0318(9) Uiso 1.000000 R
C25 C 0.0577(3) 0.1026(3) 0.30991(16) 0.0253(7) Uani 1.000000 .
C26 C 0.0896(3) 0.3782(3) 0.46079(16) 0.0266(7) Uani 1.000000 .
C27 C 0.1949(3) 0.2752(3) 0.04415(16) 0.0275(8) Uani 1.000000 .
H27 H 0.2258(3) 0.2992(3) 0.00548(16) 0.0330(9) Uiso 1.000000 R
C28 C -0.4128(3) 0.2048(3) 0.23958(17) 0.0295(8) Uani 1.000000 .
H28 H -0.4625(3) 0.2222(3) 0.22337(17) 0.0354(9) Uiso 1.000000 R
C29 C 0.0444(3) 0.5958(3) 0.33826(16) 0.0269(8) Uani 1.000000 .
H29 H 0.1194(3) 0.6385(3) 0.34669(16) 0.0323(9) Uiso 1.000000 R
C30 C 0.2317(3) 0.3128(3) 0.48903(17) 0.0327(8) Uani 1.000000 .
H30 H 0.2802(3) 0.2897(3) 0.49807(17) 0.0393(10) Uiso 1.000000 R
C31 C 0.2603(3) 0.3081(3) 0.10537(16) 0.0245(7) Uani 1.000000 .
C33 C -0.2503(2) 0.2584(3) 0.30451(17) 0.0262(7) Uani 1.000000 .
C34 C -0.3009(3) -0.1026(4) 0.0534(2) 0.0640(14) Uani 1.000000 .
H34a H -0.2602(7) -0.1276(19) 0.0243(8) 0.096(2) Uiso 1.000000 GR
H34b H -0.3596(14) -0.1632(12) 0.0662(2) 0.096(2) Uiso 1.000000 GR
H34c H -0.329(2) -0.0691(8) 0.0284(9) 0.096(2) Uiso 1.000000 GR
C35 C 0.0449(3) 0.7422(3) 0.29127(19) 0.0340(8) Uani 1.000000 .
N2 N -0.1754(2) 0.0371(2) 0.16244(15) 0.0335(7) Uani 1.000000 .
C36 C -0.3282(3) 0.4161(3) 0.38011(19) 0.0409(10) Uani 1.000000 .
H36a H -0.4047(4) 0.3692(15) 0.3778(3) 0.0614(15) Uiso 1.000000 GR
H36b H -0.2903(15) 0.3980(19) 0.4109(4) 0.0614(15) Uiso 1.000000 GR
H36c H -0.3106(18) 0.4904(5) 0.3976(5) 0.0614(15) Uiso 1.000000 GR
C37 C 0.0430(3) 0.1732(3) 0.09464(17) 0.0287(8) Uani 1.000000 .
H37 H -0.0311(3) 0.1262(3) 0.09075(17) 0.0345(9) Uiso 1.000000 R
C38 C 0.0889(3) 0.0683(3) 0.36054(18) 0.0316(8) Uani 1.000000 .
H38 H 0.1519(3) 0.0638(3) 0.35940(18) 0.0379(10) Uiso 1.000000 R
C39 C 0.0858(3) 0.2083(3) 0.03751(17) 0.0295(8) Uani 1.000000 .
O4 O 0.8976(3) 0.4218(4) -0.04657(19) 0.0858(12) Uani 1.000000 .
C41 C -0.1747(3) 0.4713(3) 0.31406(16) 0.0251(7) Uani 1.000000 .
C42 C -0.1229(3) 0.5713(3) 0.29925(17) 0.0273(8) Uani 1.000000 .
H42 H -0.1639(3) 0.5970(3) 0.28114(17) 0.0327(9) Uiso 1.000000 R
C43 C 0.5313(3) 0.6226(3) 0.26514(17) 0.0277(8) Uani 1.000000 .
C44 C 0.4227(3) 0.4280(3) 0.05599(17) 0.0349(9) Uani 1.000000 .
H44a H 0.4004(16) 0.3739(3) 0.0125(2) 0.0524(13) Uiso 1.000000 GR
H44b H 0.3938(15) 0.4752(14) 0.0537(8) 0.0524(13) Uiso 1.000000 GR
H44c H 0.5002(3) 0.4698(15) 0.0643(6) 0.0524(13) Uiso 1.000000 GR
O10 O 0.4868(3) 0.6226(3) 0.48823(15) 0.0647(9) Uani 1.000000 .
C46 C 0.4163(2) 0.4521(3) 0.18438(16) 0.0252(7) Uani 1.000000 .
C47 C -0.5358(3) 0.0082(3) 0.1742(2) 0.0403(9) Uani 1.000000 .
C48 C 0.4246(3) 0.2961(3) 0.11608(18) 0.0339(8) Uani 1.000000 .
H48a H 0.4006(15) 0.2628(14) 0.1545(7) 0.0508(13) Uiso 1.000000 GR
H48b H 0.3984(15) 0.2408(11) 0.0730(5) 0.0508(13) Uiso 1.000000 GR
H48c H 0.5022(3) 0.3359(4) 0.1219(12) 0.0508(13) Uiso 1.000000 GR
C49 C 0.0279(3) 0.0408(3) 0.41266(18) 0.0347(9) Uani 1.000000 .
H49 H 0.0485(3) 0.0166(3) 0.44723(18) 0.0417(10) Uiso 1.000000 R
C50 C 0.4689(3) 0.5844(3) 0.31566(17) 0.0278(8) Uani 1.000000 .
H50 H 0.4863(3) 0.6296(3) 0.36043(17) 0.0333(9) Uiso 1.000000 R
C51 C 0.6248(3) 0.7371(3) 0.28298(18) 0.0320(8) Uani 1.000000 .
C52 C -0.4344(3) 0.0993(3) 0.21950(17) 0.0294(8) Uani 1.000000 .
C53 C -0.2317(3) -0.0246(3) 0.1156(2) 0.0408(10) Uani 1.000000 .
C54 C -0.0705(3) 0.3268(3) 0.18426(17) 0.0322(8) Uani 1.000000 .
C55 C -0.3535(3) 0.4316(3) 0.2608(2) 0.0388(9) Uani 1.000000 .
H55a H -0.3345(15) 0.4211(18) 0.2144(4) 0.0582(14) Uiso 1.000000 GR
H55b H -0.4300(3) 0.3867(13) 0.2596(10) 0.0582(14) Uiso 1.000000 GR
H55c H -0.3335(15) 0.5067(6) 0.2784(7) 0.0582(14) Uiso 1.000000 GR
C56 C 0.2131(3) 0.2757(3) 0.16212(16) 0.0244(7) Uani 1.000000 .
C57 C 0.5222(3) 0.7101(4) 0.5194(2) 0.0461(10) Uani 1.000000 .
C58 C -0.0634(3) 0.0485(3) 0.41449(18) 0.0331(8) Uani 1.000000 .
H58 H -0.1051(3) 0.0304(3) 0.45059(18) 0.0397(10) Uiso 1.000000 R
O2 O 0.4156(3) 0.9021(3) 0.59446(18) 0.0788(11) Uani 1.000000 .
C60 C 0.4783(3) 0.8764(4) 0.5856(2) 0.0493(11) Uani 1.000000 .
C62 C 0.5831(4) 0.8146(3) 0.3034(3) 0.0673(15) Uani 1.000000 .
H62a H 0.5325(19) 0.8036(17) 0.2657(7) 0.101(2) Uiso 1.000000 GR
H62b H 0.548(2) 0.8021(17) 0.3443(10) 0.101(2) Uiso 1.000000 GR
H62c H 0.6423(5) 0.8880(3) 0.3132(16) 0.101(2) Uiso 1.000000 GR
C63 C 0.8238(4) 0.4009(4) -0.0192(2) 0.0552(12) Uani 1.000000 .
C65 C -0.6019(3) -0.0687(4) 0.2171(3) 0.0643(14) Uani 1.000000 .
H65a H -0.5604(10) -0.096(2) 0.2353(14) 0.096(2) Uiso 1.000000 GR
H65b H -0.622(2) -0.0311(7) 0.2551(10) 0.096(2) Uiso 1.000000 GR
H65c H -0.6661(13) -0.1280(14) 0.1883(5) 0.096(2) Uiso 1.000000 GR
C67 C 0.6719(3) 0.9307(4) 0.5288(2) 0.0510(11) Uani 1.000000 .
C68 C 0.0151(3) 0.1785(3) -0.03008(18) 0.0379(9) Uani 1.000000 .
C69 C -0.0640(4) 0.4148(3) 0.1576(2) 0.0496(11) Uani 1.000000 .
H69a H -0.0233(18) 0.4227(14) 0.1187(9) 0.0744(16) Uiso 1.000000 GR
H69b H -0.1356(4) 0.3993(10) 0.1425(13) 0.0744(16) Uiso 1.000000 GR
H69c H -0.029(2) 0.4811(5) 0.1937(5) 0.0744(16) Uiso 1.000000 GR
C70 C 0.2091(3) 0.5195(4) 0.2207(2) 0.0486(11) Uani 1.000000 .
C80 C 0.3929(3) 0.8473(3) 0.4222(2) 0.0503(11) Uani 1.000000 .
H80a H 0.3933(19) 0.8682(3) 0.3791(3) 0.0755(16) Uiso 1.000000 GR
H80b H 0.3592(13) 0.8777(3) 0.4544(11) 0.0755(16) Uiso 1.000000 GR
H80c H 0.4658(7) 0.8737(3) 0.4421(13) 0.0755(16) Uiso 1.000000 GR
O7 O 0.7395(3) 0.5599(3) 0.1192(2) 0.1007(14) Uani 1.000000 .
C81 C 0.3334(3) 0.7305(3) 0.40912(19) 0.0364(9) Uani 1.000000 .
C82 C -0.5068(4) -0.0518(4) 0.1145(2) 0.0611(13) Uani 1.000000 .
H82a H -0.462(2) -0.0023(6) 0.0880(9) 0.092(2) Uiso 1.000000 GR
H82b H -0.469(2) -0.083(2) 0.1324(2) 0.092(2) Uiso 1.000000 GR
H82c H -0.5716(4) -0.1086(16) 0.0849(9) 0.092(2) Uiso 1.000000 GR
C79 C 0.6997(3) 0.7510(3) 0.3431(2) 0.0509(11) Uani 1.000000 .
H79a H 0.6618(7) 0.738(2) 0.3830(5) 0.0763(17) Uiso 1.000000 GR
H79b H 0.7255(17) 0.7002(15) 0.3305(5) 0.0763(17) Uiso 1.000000 GR
H79c H 0.7599(12) 0.8238(7) 0.3544(9) 0.0763(17) Uiso 1.000000 GR
C83 C -0.6002(3) 0.0498(3) 0.1439(2) 0.0574(13) Uani 1.000000 .
H83a H -0.624(2) 0.085(2) 0.1810(3) 0.0861(19) Uiso 1.000000 GR
H83b H -0.5562(8) 0.1013(18) 0.1182(13) 0.0861(19) Uiso 1.000000 GR
H83c H -0.6619(13) -0.0098(5) 0.1131(12) 0.0861(19) Uiso 1.000000 GR
C78 C 0.6877(4) 0.7643(4) 0.2231(2) 0.0634(14) Uani 1.000000 .
H78a H 0.714(2) 0.7145(16) 0.2089(11) 0.095(2) Uiso 1.000000 GR
H78b H 0.6418(8) 0.759(2) 0.1845(6) 0.095(2) Uiso 1.000000 GR
H78c H 0.7476(15) 0.8373(10) 0.2373(5) 0.095(2) Uiso 1.000000 GR
C75 C 0.0614(4) 0.1398(4) -0.0910(2) 0.0604(13) Uani 1.000000 .
H75a H 0.1335(10) 0.1961(10) -0.0921(10) 0.0906(19) Uiso 1.000000 GR
H75b H 0.063(2) 0.0760(15) -0.0857(8) 0.0906(19) Uiso 1.000000 GR
H75c H 0.0171(14) 0.123(2) -0.1339(2) 0.0906(19) Uiso 1.000000 GR
C76 C -0.0952(3) 0.0878(5) -0.0316(2) 0.0759(17) Uani 1.000000 .
H76a H -0.0910(4) 0.0274(11) -0.0220(18) 0.114(3) Uiso 1.000000 GR
H76b H -0.1309(10) 0.1111(9) 0.0031(13) 0.114(3) Uiso 1.000000 GR
H76c H -0.1353(10) 0.066(2) -0.0770(6) 0.114(3) Uiso 1.000000 GR
O8 O 0.6757(5) 0.1920(4) 0.0768(2) 0.134(2) Uani 1.000000 .
C77 C 0.0125(5) 0.2762(4) -0.0388(3) 0.0776(17) Uani 1.000000 .
H77a H -0.020(3) 0.2991(17) -0.0014(11) 0.116(2) Uiso 1.000000 GR
H77b H 0.0849(5) 0.3336(10) -0.0380(19) 0.116(2) Uiso 1.000000 GR
H77c H -0.029(2) 0.2594(9) -0.0828(9) 0.116(2) Uiso 1.000000 GR
C84 C 0.2417(5) 0.5511(5) 0.1564(3) 0.095(2) Uani 1.000000 .
H84a H 0.206(3) 0.4883(9) 0.1177(3) 0.143(3) Uiso 1.000000 GR
H84b H 0.222(3) 0.604(3) 0.1507(12) 0.143(3) Uiso 1.000000 GR
H84c H 0.3186(6) 0.582(3) 0.1581(9) 0.143(3) Uiso 1.000000 GR
C74 C 0.6863(5) 0.2633(5) 0.0557(3) 0.0807(17) Uani 1.000000 .
C88 C -0.0303(3) 0.7773(3) 0.2673(2) 0.0469(11) Uani 1.000000 .
H88a H -0.0807(13) 0.7222(10) 0.2283(9) 0.0703(16) Uiso 1.000000 GR
H88b H -0.0689(15) 0.788(2) 0.3049(5) 0.0703(16) Uiso 1.000000 GR
H88c H 0.0106(4) 0.8442(11) 0.2534(13) 0.0703(16) Uiso 1.000000 GR
C89 C 0.1188(4) 0.8281(3) 0.3533(3) 0.0623(14) Uani 1.000000 .
H89a H 0.0770(4) 0.8397(18) 0.3884(7) 0.093(2) Uiso 1.000000 GR
H89b H 0.1646(17) 0.8052(11) 0.3720(10) 0.093(2) Uiso 1.000000 GR
H89c H 0.1625(17) 0.8945(8) 0.3395(4) 0.093(2) Uiso 1.000000 GR
C86 C 0.6007(4) 0.3294(3) -0.0400(2) 0.0483(11) Uani 1.000000 .
C87 C 0.6276(3) 0.8387(4) 0.6491(2) 0.0510(11) Uani 1.000000 .
C85 C 0.7279(4) 0.4834(5) 0.0809(3) 0.0682(14) Uani 1.000000 .
O11 O 0.6583(3) 0.8332(3) 0.70087(17) 0.0802(11) Uani 1.000000 .


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 N9 1.934(3) . ?
Co1 N10 1.936(3) . ?
Co1 N8 1.814(3) . ?
Co1 N6 1.928(3) . ?
Co1 N7 2.031(3) . ?
Co2 N1 1.934(3) . ?
Co2 N4 1.808(3) . ?
Co2 N5 1.911(3) . ?
Co2 N3 1.946(3) . ?
Co2 N2 2.000(3) . ?
Co3 C57 1.758(5) . ?
Co3 C60 1.764(5) . ?
Co3 C67 1.755(5) . ?
Co3 C87 1.749(5) . ?
Co4 C63 1.755(5) . ?
Co4 C74 1.753(6) . ?
Co4 C86 1.743(5) . ?
Co4 C85 1.752(6) . ?
O6 C23 1.386(4) . ?
O6 C33 1.382(4) . ?
N1 C13 1.426(4) . ?
N1 C15 1.319(4) . ?
O5 C21 1.383(4) . ?
O5 C56 1.381(4) . ?
N9 C9 1.304(4) . ?
N9 C12 1.427(4) . ?
N10 C2 1.326(4) . ?
N10 C6 1.427(4) . ?
N4 C4 1.374(4) . ?
N4 C25 1.374(4) . ?
N5 C11 1.433(4) . ?
N5 C24 1.320(4) . ?
N3 C54 1.129(4) . ?
N8 C18 1.371(4) . ?
N8 C26 1.361(4) . ?
N6 C70 1.125(4) . ?
C2 C26 1.422(5) . ?
N7 C81 1.142(5) . ?
O9 C86 1.154(5) . ?
C4 C24 1.424(5) . ?
C4 C58 1.374(5) . ?
C5 C29 1.389(5) . ?
C5 C35 1.538(5) . ?
C5 C42 1.386(5) . ?
C6 C23 1.400(4) . ?
C6 C29 1.393(5) . ?
C7 C17 1.389(5) . ?
C7 C30 1.385(5) . ?
C8 C14 1.529(5) . ?
C8 C28 1.385(5) . ?
C8 C33 1.381(5) . ?
C9 C18 1.420(5) . ?
C10 C31 1.533(4) . ?
C10 C44 1.528(4) . ?
C10 C46 1.526(5) . ?
C10 C48 1.549(5) . ?
C11 C16 1.376(5) . ?
C11 C33 1.390(5) . ?
C12 C21 1.392(4) . ?
C12 C50 1.375(5) . ?
C13 C37 1.392(5) . ?
C13 C56 1.397(4) . ?
C14 C36 1.551(5) . ?
C14 C41 1.530(5) . ?
C14 C55 1.525(5) . ?
C15 C25 1.421(4) . ?
C16 C52 1.394(5) . ?
C17 C26 1.386(5) . ?
C18 C30 1.391(5) . ?
C19 C43 1.397(5) . ?
C19 C46 1.390(5) . ?
O1 C67 1.160(5) . ?
C21 C46 1.391(4) . ?
C22 C35 1.528(5) . ?
C23 C41 1.392(5) . ?
C25 C38 1.386(4) . ?
C27 C31 1.390(4) . ?
C27 C39 1.393(5) . ?
C28 C52 1.396(5) . ?
C31 C56 1.392(4) . ?
C34 C53 1.467(5) . ?
C35 C88 1.527(5) . ?
C35 C89 1.521(5) . ?
N2 C53 1.137(4) . ?
C37 C39 1.391(5) . ?
C38 C49 1.381(5) . ?
C39 C68 1.542(5) . ?
O4 C63 1.148(5) . ?
C41 C42 1.397(5) . ?
C43 C50 1.394(5) . ?
C43 C51 1.534(5) . ?
O10 C57 1.158(5) . ?
C47 C52 1.534(5) . ?
C47 C65 1.529(6) . ?
C47 C82 1.528(6) . ?
C47 C83 1.523(5) . ?
C49 C58 1.387(5) . ?
C51 C62 1.526(5) . ?
C51 C79 1.530(5) . ?
C51 C78 1.527(5) . ?
C54 C69 1.470(5) . ?
O2 C60 1.149(5) . ?
C68 C75 1.544(6) . ?
C68 C76 1.509(6) . ?
C68 C77 1.507(6) . ?
C70 C84 1.472(6) . ?
C80 C81 1.469(6) . ?
O7 C85 1.162(6) . ?
O8 C74 1.159(6) . ?
C87 O11 1.161(5) . ?

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
N10 Co1 N9 159.67(11) . . ?
N8 Co1 N9 80.44(11) . . ?
N8 Co1 N10 81.33(11) . . ?
N6 Co1 N9 93.48(11) . . ?
N6 Co1 N10 99.29(12) . . ?
N6 Co1 N8 155.02(12) . . ?
N7 Co1 N9 97.01(11) . . ?
N7 Co1 N10 99.21(11) . . ?
N7 Co1 N8 116.86(12) . . ?
N7 Co1 N6 87.83(12) . . ?
N4 Co2 N1 81.48(11) . . ?
N5 Co2 N1 160.91(11) . . ?
N5 Co2 N4 80.45(11) . . ?
N3 Co2 N1 95.82(11) . . ?
N3 Co2 N4 149.55(12) . . ?
N3 Co2 N5 96.61(11) . . ?
N2 Co2 N1 99.42(11) . . ?
N2 Co2 N4 119.59(12) . . ?
N2 Co2 N5 94.83(11) . . ?
N2 Co2 N3 90.82(12) . . ?
C60 Co3 C57 110.6(2) . . ?
C67 Co3 C57 110.04(19) . . ?
C67 Co3 C60 108.6(2) . . ?
C87 Co3 C57 105.5(2) . . ?
C87 Co3 C60 107.59(19) . . ?
C87 Co3 C67 114.5(2) . . ?
C74 Co4 C63 105.9(3) . . ?
C86 Co4 C63 110.8(2) . . ?
C86 Co4 C74 109.0(2) . . ?
C85 Co4 C63 109.2(2) . . ?
C85 Co4 C74 113.6(3) . . ?
C85 Co4 C86 108.4(2) . . ?
C33 O6 C23 114.5(2) . . ?
C13 N1 Co2 128.0(2) . . ?
C15 N1 Co2 114.4(2) . . ?
C15 N1 C13 117.6(3) . . ?
C56 O5 C21 115.0(2) . . ?
C9 N9 Co1 115.6(2) . . ?
C12 N9 Co1 123.7(2) . . ?
C12 N9 C9 120.7(3) . . ?
C2 N10 Co1 113.8(2) . . ?
C6 N10 Co1 128.4(2) . . ?
C6 N10 C2 117.7(3) . . ?
C4 N4 Co2 120.4(2) . . ?
C25 N4 Co2 119.2(2) . . ?
C25 N4 C4 120.3(3) . . ?
C11 N5 Co2 123.3(2) . . ?
C24 N5 Co2 116.2(2) . . ?
C24 N5 C11 120.4(3) . . ?
C54 N3 Co2 178.2(3) . . ?
C18 N8 Co1 119.6(2) . . ?
C26 N8 Co1 119.5(2) . . ?
C26 N8 C18 120.8(3) . . ?
C70 N6 Co1 165.8(3) . . ?
C26 C2 N10 115.0(3) . . ?
C81 N7 Co1 171.9(3) . . ?
C24 C4 N4 108.9(3) . . ?
C58 C4 N4 120.3(3) . . ?
C58 C4 C24 130.8(3) . . ?
C35 C5 C29 119.6(3) . . ?
C42 C5 C29 117.8(3) . . ?
C42 C5 C35 122.7(3) . . ?
C23 C6 N10 122.0(3) . . ?
C29 C6 N10 120.5(3) . . ?
C29 C6 C23 117.5(3) . . ?
C30 C7 C17 120.3(3) . . ?
C28 C8 C14 125.5(3) . . ?
C33 C8 C14 116.8(3) . . ?
C33 C8 C28 117.6(3) . . ?
C18 C9 N9 114.3(3) . . ?
C44 C10 C31 112.3(3) . . ?
C46 C10 C31 106.9(3) . . ?
C46 C10 C44 112.7(3) . . ?
C48 C10 C31 107.8(3) . . ?
C48 C10 C44 109.1(3) . . ?
C48 C10 C46 107.8(3) . . ?
C16 C11 N5 121.0(3) . . ?
C33 C11 N5 119.3(3) . . ?
C33 C11 C16 119.3(3) . . ?
C21 C12 N9 118.9(3) . . ?
C50 C12 N9 121.6(3) . . ?
C50 C12 C21 119.0(3) . . ?
C37 C13 N1 120.1(3) . . ?
C56 C13 N1 122.2(3) . . ?
C56 C13 C37 117.7(3) . . ?
C36 C14 C8 108.2(3) . . ?
C41 C14 C8 107.8(3) . . ?
C41 C14 C36 107.7(3) . . ?
C55 C14 C8 111.9(3) . . ?
C55 C14 C36 108.6(3) . . ?
C55 C14 C41 112.4(3) . . ?
C25 C15 N1 114.7(3) . . ?
C52 C16 C11 121.5(3) . . ?
C26 C17 C7 119.2(3) . . ?
C9 C18 N8 109.7(3) . . ?
C30 C18 N8 120.0(3) . . ?
C30 C18 C9 130.2(3) . . ?
C46 C19 C43 122.0(3) . . ?
C12 C21 O5 117.2(3) . . ?
C46 C21 O5 121.4(3) . . ?
C46 C21 C12 121.3(3) . . ?
C6 C23 O6 117.3(3) . . ?
C41 C23 O6 121.0(3) . . ?
C41 C23 C6 121.7(3) . . ?
C4 C24 N5 113.7(3) . . ?
C15 C25 N4 110.0(3) . . ?
C38 C25 N4 120.0(3) . . ?
C38 C25 C15 130.0(3) . . ?
C2 C26 N8 109.9(3) . . ?
C17 C26 N8 120.4(3) . . ?
C17 C26 C2 129.7(3) . . ?
C39 C27 C31 122.3(3) . . ?
C52 C28 C8 122.9(3) . . ?
C6 C29 C5 122.7(3) . . ?
C18 C30 C7 119.2(3) . . ?
C27 C31 C10 124.8(3) . . ?
C56 C31 C10 117.2(3) . . ?
C56 C31 C27 117.9(3) . . ?
C8 C33 O6 122.4(3) . . ?
C11 C33 O6 116.1(3) . . ?
C11 C33 C8 121.5(3) . . ?
C22 C35 C5 108.5(3) . . ?
C88 C35 C5 112.9(3) . . ?
C88 C35 C22 108.3(3) . . ?
C89 C35 C5 109.8(3) . . ?
C89 C35 C22 109.8(4) . . ?
C89 C35 C88 107.6(3) . . ?
C53 N2 Co2 178.3(3) . . ?
C39 C37 C13 122.4(3) . . ?
C49 C38 C25 119.6(3) . . ?
C37 C39 C27 117.6(3) . . ?
C68 C39 C27 120.8(3) . . ?
C68 C39 C37 121.5(3) . . ?
C23 C41 C14 117.2(3) . . ?
C42 C41 C14 124.6(3) . . ?
C42 C41 C23 118.1(3) . . ?
C41 C42 C5 122.1(3) . . ?
C50 C43 C19 117.7(3) . . ?
C51 C43 C19 123.1(3) . . ?
C51 C43 C50 119.2(3) . . ?
C19 C46 C10 124.9(3) . . ?
C21 C46 C10 117.0(3) . . ?
C21 C46 C19 118.1(3) . . ?
C65 C47 C52 108.9(3) . . ?
C82 C47 C52 109.6(3) . . ?
C82 C47 C65 108.9(4) . . ?
C83 C47 C52 111.6(3) . . ?
C83 C47 C65 110.1(4) . . ?
C83 C47 C82 107.6(4) . . ?
C58 C49 C38 120.0(3) . . ?
C43 C50 C12 121.9(3) . . ?
C62 C51 C43 109.2(3) . . ?
C79 C51 C43 109.2(3) . . ?
C79 C51 C62 109.3(3) . . ?
C78 C51 C43 112.4(3) . . ?
C78 C51 C62 108.5(4) . . ?
C78 C51 C79 108.2(3) . . ?
C28 C52 C16 117.1(3) . . ?
C47 C52 C16 118.9(3) . . ?
C47 C52 C28 124.0(3) . . ?
N2 C53 C34 177.7(4) . . ?
C69 C54 N3 178.8(4) . . ?
C13 C56 O5 117.5(3) . . ?
C31 C56 O5 120.6(3) . . ?
C31 C56 C13 121.9(3) . . ?
O10 C57 Co3 177.1(4) . . ?
C49 C58 C4 119.8(3) . . ?
O2 C60 Co3 177.7(4) . . ?
O4 C63 Co4 177.8(4) . . ?
O1 C67 Co3 178.1(4) . . ?
C75 C68 C39 109.9(3) . . ?
C76 C68 C39 111.8(3) . . ?
C76 C68 C75 106.3(4) . . ?
C77 C68 C39 108.5(3) . . ?
C77 C68 C75 109.2(4) . . ?
C77 C68 C76 111.1(4) . . ?
C84 C70 N6 175.6(5) . . ?
C80 C81 N7 178.2(4) . . ?
O8 C74 Co4 175.8(6) . . ?
O9 C86 Co4 179.1(4) . . ?
O11 C87 Co3 177.5(4) . . ?
O7 C85 Co4 177.5(5) . . ?

_olex2_submission_original_sample_id sg917a
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg817d
_database_code_depnum_ccdc_archive 'CCDC 1862095'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C70 H66 Co4 N6 O12, 2(C4 H9 O)'
_chemical_formula_sum            'C78 H84 Co4 N6 O14'
_chemical_formula_weight         1565.30
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   24.960(3)
_cell_length_b                   10.0567(12)
_cell_length_c                   30.999(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.7044(15)
_cell_angle_gamma                90
_cell_volume                     7590.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8005
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.19
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0674 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8849.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.3696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3263.0282
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.131
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30048
_diffrn_reflns_theta_full        25.3515
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.35
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              -30
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                4873
_reflns_number_total             6934
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.8882
_refine_diff_density_min         -0.4234
_refine_diff_density_rms         0.1069
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             15.1199
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    63
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.0157
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+16.7864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1264
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51a,H51b)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C13(H13), C9(H9), C11(H11), C15(H15), C5(H5), C8(H8), C28(H28),
 C30(H30), C7(H7)
2.c Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C34(H34a,H34b,H34c), C24(H24a,H24b,H24c), C26(H26a,H26b,
 H26c), C22(H22a,H22b,H22c), C33(H33a,H33b,H33c), C21(H21a,H21b,H21c), C32(H32a,
 H32b,H32c), C38(H38a,H38b,H38c), C50(H50a,H50b,H50c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
C29 C -0.11498(14) 0.6963(3) 0.04359(11) 0.0288(8) Uani 1.000000 .
Co1 Co 0.031155(17) 0.81821(4) 0.181802(14) 0.02266(13) Uani 1.000000 .
Co2 Co 0.09115(2) 0.80846(5) 0.115496(16) 0.03461(15) Uani 1.000000 .
N3 N 0.08929(10) 0.8105(3) 0.23411(8) 0.0224(6) Uani 1.000000 .
C35 C 0.1336(2) 0.8012(5) 0.97698(15) 0.0612(13) Uani 1.000000 .
H35 H 0.1601(2) 0.7923(5) 1.00397(15) 0.0735(16) Uiso 1.000000 R
O6 O 0.10352(9) 0.7495(2) 0.32197(7) 0.0268(5) Uani 1.000000 .
N2 N 0.03461(11) 0.9952(3) 0.19627(9) 0.0236(6) Uani 1.000000 .
C6 C -0.00046(13) 1.0837(3) 0.17057(11) 0.0274(8) Uani 1.000000 .
C17 C 0.12958(13) 0.6673(3) 0.29752(11) 0.0236(7) Uani 1.000000 .
C27 C -0.07336(13) 0.7975(3) 0.11351(10) 0.0240(7) Uani 1.000000 .
N1 N -0.03319(11) 0.8811(3) 0.14098(9) 0.0255(6) Uani 1.000000 .
C12 C 0.12006(13) 0.6951(3) 0.25235(10) 0.0231(7) Uani 1.000000 .
C13 C 0.14174(13) 0.6126(3) 0.22488(11) 0.0257(7) Uani 1.000000 .
H13 H 0.13445(13) 0.6308(3) 0.19407(11) 0.0308(9) Uiso 1.000000 R
C20 C 0.10725(13) 0.7203(3) 0.36575(10) 0.0239(7) Uani 1.000000 .
C9 C 0.07745(14) 1.1718(3) 0.24305(12) 0.0314(8) Uani 1.000000 .
H9 H 0.10350(14) 1.2015(3) 0.26835(12) 0.0377(10) Uiso 1.000000 R
C10 C 0.07256(13) 1.0379(3) 0.23258(11) 0.0267(8) Uani 1.000000 .
O5 O -0.00845(11) 0.5519(3) 0.19459(10) 0.0502(8) Uani 1.000000 .
O8 O 0.14124(11) 0.8696(3) 0.93946(9) 0.0489(7) Uani 1.000000 .
C11 C 0.10296(13) 0.9269(3) 0.25369(11) 0.0252(7) Uani 1.000000 .
H11 H 0.13093(13) 0.9355(3) 0.27983(11) 0.0302(9) Uiso 1.000000 R
C15 C 0.18417(13) 0.4813(3) 0.28671(11) 0.0280(8) Uani 1.000000 .
H15 H 0.20706(13) 0.4088(3) 0.29872(11) 0.0336(9) Uiso 1.000000 R
C14 C 0.17418(13) 0.5028(3) 0.24149(11) 0.0247(7) Uani 1.000000 .
O4 O 0.15989(13) 0.9737(3) 0.18293(10) 0.0585(8) Uani 1.000000 .
C16 C 0.16227(13) 0.5608(3) 0.31548(11) 0.0267(8) Uani 1.000000 .
C18 C 0.17623(15) 0.5352(4) 0.36570(11) 0.0321(8) Uani 1.000000 .
C5 C -0.03998(14) 1.0107(3) 0.13866(11) 0.0282(8) Uani 1.000000 .
H5 H -0.06853(14) 1.0525(3) 0.11770(11) 0.0339(9) Uiso 1.000000 R
C8 C 0.04373(15) 1.2620(4) 0.21602(13) 0.0378(9) Uani 1.000000 .
H8 H 0.04745(15) 1.3544(4) 0.22236(13) 0.0453(11) Uiso 1.000000 R
C31 C -0.11971(16) 0.6901(4) -0.00660(12) 0.0386(9) Uani 1.000000 .
C23 C 0.20035(14) 0.4182(3) 0.21015(11) 0.0304(8) Uani 1.000000 .
C28 C -0.07839(14) 0.7872(3) 0.06871(11) 0.0291(8) Uani 1.000000 .
H28 H -0.05672(14) 0.8425(3) 0.05446(11) 0.0349(10) Uiso 1.000000 R
C25 C 0.15868(16) 0.3857(4) 0.16737(12) 0.0434(10) Uani 1.000000 .
H25a H 0.1274(5) 0.338(2) 0.17444(13) 0.0651(15) Uiso 1.000000 GR
H25b H 0.1459(8) 0.4684(4) 0.1517(4) 0.0651(15) Uiso 1.000000 GR
H25c H 0.1761(3) 0.330(2) 0.1485(4) 0.0651(15) Uiso 1.000000 GR
C30 C -0.14522(14) 0.6158(4) 0.06548(11) 0.0309(8) Uani 1.000000 .
H30 H -0.16909(14) 0.5513(4) 0.04899(11) 0.0371(10) Uiso 1.000000 R
O2 O 0.02977(14) 0.5583(3) 0.10307(11) 0.0618(9) Uani 1.000000 .
O3 O 0.18603(14) 0.7145(4) 0.08385(12) 0.0710(10) Uani 1.000000 .
C39 C 0.00798(14) 0.6540(4) 0.18798(12) 0.0325(8) Uani 1.000000 .
O1 O 0.02921(13) 1.0012(4) 0.05367(12) 0.0764(11) Uani 1.000000 .
C4 C 0.12992(18) 0.9071(4) 0.15868(14) 0.0448(10) Uani 1.000000 .
C3 C 0.05216(17) 0.6584(4) 0.11069(14) 0.0440(10) Uani 1.000000 .
C34 C -0.1389(2) 0.8243(5) -0.02691(13) 0.0609(13) Uani 1.000000 .
H34a H -0.1758(6) 0.8434(15) -0.0222(9) 0.091(2) Uiso 1.000000 GR
H34b H -0.1134(7) 0.8938(7) -0.0129(7) 0.091(2) Uiso 1.000000 GR
H34c H -0.1400(12) 0.8222(11) -0.0587(2) 0.091(2) Uiso 1.000000 GR
C1 C 0.05283(17) 0.9252(5) 0.07790(14) 0.0478(11) Uani 1.000000 .
C2 C 0.14760(18) 0.7504(4) 0.09581(14) 0.0472(10) Uani 1.000000 .
C24 C 0.24732(17) 0.4989(4) 0.19845(14) 0.0465(11) Uani 1.000000 .
H24a H 0.2326(2) 0.5810(13) 0.1833(8) 0.0698(16) Uiso 1.000000 GR
H24b H 0.2742(6) 0.521(2) 0.22559(16) 0.0698(16) Uiso 1.000000 GR
H24c H 0.2651(7) 0.4463(11) 0.1790(7) 0.0698(16) Uiso 1.000000 GR
C26 C 0.22402(18) 0.2889(4) 0.23137(13) 0.0451(10) Uani 1.000000 .
H26a H 0.2537(7) 0.3084(4) 0.2570(5) 0.0676(16) Uiso 1.000000 GR
H26b H 0.1951(3) 0.2385(12) 0.2410(8) 0.0676(16) Uiso 1.000000 GR
H26c H 0.2385(10) 0.2364(12) 0.2098(3) 0.0676(16) Uiso 1.000000 GR
C22 C 0.1636(2) 0.3888(4) 0.37421(14) 0.0590(14) Uani 1.000000 .
H22a H 0.1248(4) 0.3704(9) 0.3615(9) 0.088(2) Uiso 1.000000 GR
H22b H 0.1866(9) 0.3308(4) 0.3605(9) 0.088(2) Uiso 1.000000 GR
H22c H 0.1714(12) 0.3723(9) 0.40614(14) 0.088(2) Uiso 1.000000 GR
C33 C -0.0631(2) 0.6608(5) -0.01594(15) 0.0633(14) Uani 1.000000 .
H33a H -0.0374(4) 0.7312(17) -0.0031(9) 0.095(2) Uiso 1.000000 GR
H33b H -0.0498(6) 0.5751(15) -0.0028(9) 0.095(2) Uiso 1.000000 GR
H33c H -0.0660(3) 0.657(3) -0.04796(15) 0.095(2) Uiso 1.000000 GR
C51 C 0.19523(18) 0.9185(5) 0.94465(15) 0.0562(12) Uani 1.000000 .
H51a H 0.20376(18) 0.9794(5) 0.97033(15) 0.0675(14) Uiso 1.000000 R
H51b H 0.22167(18) 0.8438(5) 0.95019(15) 0.0675(14) Uiso 1.000000 R
C21 C 0.23749(16) 0.5644(5) 0.38340(13) 0.0607(14) Uani 1.000000 .
H21a H 0.25943(17) 0.505(2) 0.3691(8) 0.091(2) Uiso 1.000000 GR
H21b H 0.2452(3) 0.6570(10) 0.3770(9) 0.091(2) Uiso 1.000000 GR
H21c H 0.2470(3) 0.550(3) 0.4154(2) 0.091(2) Uiso 1.000000 GR
C32 C -0.1595(2) 0.5829(6) -0.02848(14) 0.0783(18) Uani 1.000000 .
H32a H -0.1464(8) 0.4958(6) -0.0165(9) 0.117(3) Uiso 1.000000 GR
H32b H -0.1959(4) 0.600(2) -0.0226(10) 0.117(3) Uiso 1.000000 GR
H32c H -0.1619(12) 0.584(3) -0.0605(2) 0.117(3) Uiso 1.000000 GR
C7 C 0.00453(15) 1.2183(4) 0.17973(13) 0.0362(9) Uani 1.000000 .
H7 H -0.01862(15) 1.2804(4) 0.16138(13) 0.0434(11) Uiso 1.000000 R
C38 C 0.20033(18) 0.9905(5) 0.90387(16) 0.0612(13) Uani 1.000000 .
H38a H 0.1901(13) 0.9310(11) 0.8783(2) 0.092(2) Uiso 1.000000 GR
H38b H 0.1759(10) 1.0679(18) 0.8997(6) 0.092(2) Uiso 1.000000 GR
H38c H 0.2384(3) 1.020(3) 0.9067(5) 0.092(2) Uiso 1.000000 GR
C50 C 0.0766(2) 0.7442(6) 0.9675(2) 0.0867(19) Uani 1.000000 .
H50a H 0.0719(6) 0.684(3) 0.9421(8) 0.130(3) Uiso 1.000000 GR
H50b H 0.0709(6) 0.695(3) 0.9934(5) 0.130(3) Uiso 1.000000 GR
H50c H 0.0497(2) 0.8165(6) 0.9608(13) 0.130(3) Uiso 1.000000 GR
C40 C 0.14201(13) 0.6256(3) 0.38887(11) 0.0272(8) Uani 1.000000 .


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
C29 C31 1.536(5) . ?
C29 C28 1.401(5) . ?
C29 C30 1.382(5) . ?
Co1 Co2 2.7983(7) . ?
Co1 N3 1.925(3) . ?
Co1 N2 1.833(3) . ?
Co1 N1 1.920(3) . ?
Co1 C39 1.774(4) . ?
Co2 C4 1.772(5) . ?
Co2 C3 1.784(5) . ?
Co2 C1 1.778(4) . ?
Co2 C2 1.754(4) . ?
N3 C12 1.437(4) . ?
N3 C11 1.328(4) . ?
C35 O8 1.400(5) . ?
C35 C50 1.503(7) . ?
O6 C17 1.378(4) . ?
O6 C20 1.372(4) . ?
N2 C6 1.373(4) . ?
N2 C10 1.371(4) . ?
C6 C5 1.436(5) . ?
C6 C7 1.383(5) . ?
C17 C12 1.396(4) . ?
C17 C16 1.387(5) . ?
C27 N1 1.436(4) . ?
C27 C20 1.404(5) 2 ?
C27 C28 1.371(5) . ?
N1 C5 1.314(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.399(4) . ?
C20 C40 1.378(5) . ?
C9 C10 1.384(5) . ?
C9 C8 1.386(5) . ?
C10 C11 1.426(5) . ?
O5 C39 1.141(4) . ?
O8 C51 1.410(5) . ?
C15 C14 1.386(5) . ?
C15 C16 1.396(5) . ?
C14 C23 1.541(5) . ?
O4 C4 1.152(5) . ?
C16 C18 1.540(5) . ?
C18 C22 1.540(5) . ?
C18 C21 1.535(5) . ?
C18 C40 1.530(5) . ?
C8 C7 1.390(5) . ?
C31 C34 1.522(6) . ?
C31 C33 1.532(6) . ?
C31 C32 1.521(6) . ?
C23 C25 1.530(5) . ?
C23 C24 1.534(5) . ?
C23 C26 1.517(5) . ?
C30 C40 1.403(5) 2 ?
O2 C3 1.150(5) . ?
O3 C2 1.159(5) . ?
O1 C1 1.140(5) . ?
C51 C38 1.486(6) . ?

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
C28 C29 C31 119.0(3) . . ?
C30 C29 C31 123.0(3) . . ?
C30 C29 C28 118.0(3) . . ?
N3 Co1 Co2 101.03(8) . . ?
N2 Co1 Co2 102.11(8) . . ?
N2 Co1 N3 81.20(11) . . ?
N1 Co1 Co2 91.87(8) . . ?
N1 Co1 N3 159.18(11) . . ?
N1 Co1 N2 80.15(12) . . ?
C39 Co1 Co2 106.65(12) . . ?
C39 Co1 N3 94.29(13) . . ?
C39 Co1 N2 151.21(15) . . ?
C39 Co1 N1 97.61(14) . . ?
C4 Co2 Co1 73.57(13) . . ?
C3 Co2 Co1 73.78(13) . . ?
C3 Co2 C4 137.18(19) . . ?
C1 Co2 Co1 99.24(13) . . ?
C1 Co2 C4 104.5(2) . . ?
C1 Co2 C3 107.40(19) . . ?
C2 Co2 Co1 150.20(14) . . ?
C2 Co2 C4 95.86(19) . . ?
C2 Co2 C3 98.88(19) . . ?
C2 Co2 C1 110.4(2) . . ?
C12 N3 Co1 127.1(2) . . ?
C11 N3 Co1 114.8(2) . . ?
C11 N3 C12 118.1(3) . . ?
C50 C35 O8 108.7(4) . . ?
C20 O6 C17 118.6(2) . . ?
C6 N2 Co1 119.8(2) . . ?
C10 N2 Co1 119.5(2) . . ?
C10 N2 C6 120.7(3) . . ?
C5 C6 N2 108.8(3) . . ?
C7 C6 N2 119.9(3) . . ?
C7 C6 C5 131.2(3) . . ?
C12 C17 O6 115.8(3) . . ?
C16 C17 O6 123.4(3) . . ?
C16 C17 C12 120.8(3) . . ?
C20 C27 N1 117.7(3) 2 . ?
C28 C27 N1 122.8(3) . . ?
C28 C27 C20 119.4(3) . 2 ?
C27 N1 Co1 124.9(2) . . ?
C5 N1 Co1 116.2(2) . . ?
C5 N1 C27 118.9(3) . . ?
C17 C12 N3 121.0(3) . . ?
C13 C12 N3 119.3(3) . . ?
C13 C12 C17 119.6(3) . . ?
C14 C13 C12 121.4(3) . . ?
C27 C20 O6 114.7(3) 2 . ?
C40 C20 O6 124.1(3) . . ?
C40 C20 C27 121.2(3) . 2 ?
C8 C9 C10 118.9(3) . . ?
C9 C10 N2 120.4(3) . . ?
C11 C10 N2 109.5(3) . . ?
C11 C10 C9 130.1(3) . . ?
C51 O8 C35 112.2(4) . . ?
C10 C11 N3 115.0(3) . . ?
C16 C15 C14 123.3(3) . . ?
C15 C14 C13 117.1(3) . . ?
C23 C14 C13 119.7(3) . . ?
C23 C14 C15 123.0(3) . . ?
C15 C16 C17 117.7(3) . . ?
C18 C16 C17 121.2(3) . . ?
C18 C16 C15 121.1(3) . . ?
C22 C18 C16 108.9(3) . . ?
C21 C18 C16 108.4(3) . . ?
C21 C18 C22 110.3(3) . . ?
C40 C18 C16 110.4(3) . . ?
C40 C18 C22 109.3(3) . . ?
C40 C18 C21 109.5(3) . . ?
N1 C5 C6 114.1(3) . . ?
C7 C8 C9 120.6(3) . . ?
C34 C31 C29 109.3(3) . . ?
C33 C31 C29 109.3(3) . . ?
C33 C31 C34 108.2(4) . . ?
C32 C31 C29 112.2(3) . . ?
C32 C31 C34 109.2(4) . . ?
C32 C31 C33 108.5(4) . . ?
C25 C23 C14 111.3(3) . . ?
C24 C23 C14 108.0(3) . . ?
C24 C23 C25 108.5(3) . . ?
C26 C23 C14 112.2(3) . . ?
C26 C23 C25 108.6(3) . . ?
C26 C23 C24 108.1(3) . . ?
C27 C28 C29 121.1(3) . . ?
C40 C30 C29 122.5(3) 2 . ?
O5 C39 Co1 174.8(4) . . ?
O4 C4 Co2 170.7(4) . . ?
O2 C3 Co2 171.4(4) . . ?
O1 C1 Co2 178.6(4) . . ?
O3 C2 Co2 177.8(4) . . ?
C38 C51 O8 109.4(4) . . ?
C8 C7 C6 119.4(3) . . ?
C18 C40 C20 121.3(3) . . ?
C30 C40 C20 117.6(3) 2 . ?
C30 C40 C18 121.1(3) 2 . ?

_olex2_submission_original_sample_id sg817d
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg780
_database_code_depnum_ccdc_archive 'CCDC 1862096'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_sg780               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals diffracted relatively poorly, and there was 
little high-angle data obtained, beyond approximately 0.9 angstrom
;
_vrf_PLAT027_sg780               
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      24.00 Degree
RESPONSE: The crystals diffracted relatively poorly, and there was 
little high-angle data obtained, beyond approximately 0.92 angstrom
;
_vrf_PLAT029_sg780               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?  
RESPONSE: The crystals diffracted relatively poorly, and there was 
little high-angle data obtained, beyond approximately 0.9 angstrom
;
_vrf_PLAT213_sg780               
;
PROBLEM: Atom C18             has ADP max/min Ratio .....        4.1 oblate
RESPONSE: Distorted value of the C18 ADP (and to a lesser extent C3) results 
from the relatively  low quality of the high-angle data. 
;
_vrf_PLAT919_sg780               
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: ...
;
# end Validation Reply Form
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C30 H27 Co2 N3 O5)'
_chemical_formula_sum            'C60 H54 Co4 N6 O10'
_chemical_formula_weight         1254.86
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   10.3616(10)
_cell_length_b                   11.6941(11)
_cell_length_c                   23.226(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.813(5)
_cell_angle_gamma                90
_cell_volume                     2764.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.21
_cell_measurement_theta_min      1.79
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.7889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.5075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1291.3378
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47439
_diffrn_reflns_theta_full        23.9996
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.79
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9412
_diffrn_measured_fraction_theta_max 0.9412
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.891
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                5868
_reflns_number_total             8141
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.5360
_refine_diff_density_min         -0.9623
_refine_diff_density_rms         0.1387
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.030(18)
_refine_ls_d_res_high            0.8737
_refine_ls_d_res_low             11.4067
_refine_ls_goodness_of_fit_ref   1.0342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     733
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.0342
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+0.4218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1019
_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:
 C16(H16), C17(H17), C20(H20), C22(H22), C12(H12), C13(H13), C14(H14),
 C29(H29), C31(H31), C41(H41), C37(H37), C38(H38), C39(H39), C42(H42), C45(H45),
  C47(H47), C54(H54), C56(H56)
2.b Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C26(H26a,H26b,H26c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C35(H35a,H35b,H35c), C34(H34a,H34b,H34c), C49(H49a,H49b,H49c), C50(H50a,
 H50b,H50c), C51(H51a,H51b,H51c), C58(H58a,H58b,H58c), C60(H60a,H60b,H60c),
 C59(H59a,H59b,H59c)
;
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_refinement_flags_posn
Co1 Co 0.81783(7) 0.68222(5) 0.11760(4) 0.0256(2) Uani 1.000000 .
Co2 Co 0.96660(7) 0.50130(5) 0.09848(3) 0.0184(2) Uani 1.000000 .
Co3 Co 0.46185(7) 0.50640(5) 0.67550(3) 0.0272(2) Uani 1.000000 .
Co4 Co 0.46588(9) 0.55369(5) 0.56672(4) 0.0428(3) Uani 1.000000 .
O5 O 0.7170(4) 0.4092(4) 0.12021(18) 0.0306(12) Uani 1.000000 .
N5 N 1.0622(4) 0.4778(4) 0.17828(18) 0.0181(14) Uani 1.000000 .
N4 N 1.1333(4) 0.4829(4) 0.0843(2) 0.0162(12) Uani 1.000000 .
N6 N 0.9258(4) 0.4847(4) 0.01303(19) 0.0198(13) Uani 1.000000 .
O1 O 1.0581(4) 0.7292(3) 0.07614(19) 0.0311(12) Uani 1.000000 .
O4 O 0.7062(4) 0.5940(4) 0.2173(2) 0.0435(14) Uani 1.000000 .
O3 O 0.5820(4) 0.6865(4) 0.02447(19) 0.0357(12) Uani 1.000000 .
O2 O 0.8845(4) 0.9182(4) 0.1492(2) 0.0382(13) Uani 1.000000 .
N1 N 0.3389(5) 0.3792(5) 0.6737(2) 0.0301(15) Uani 1.000000 .
O7 O 0.2548(4) 0.6636(4) 0.62514(19) 0.0334(13) Uani 1.000000 .
C16 C 1.0282(5) 0.4793(5) -0.0122(2) 0.0167(15) Uani 1.000000 .
H16 H 1.0209(5) 0.4776(5) -0.0535(2) 0.0200(19) Uiso 1.000000 R
C33 C 0.9549(6) 0.2640(5) 0.2094(3) 0.0319(18) Uani 1.000000 .
H33a H 0.885(2) 0.2131(15) 0.2166(12) 0.048(3) Uiso 1.000000 GR
H33b H 0.939(4) 0.2857(6) 0.1679(3) 0.048(3) Uiso 1.000000 GR
H33c H 1.0395(14) 0.2243(17) 0.2195(11) 0.048(3) Uiso 1.000000 GR
N3 N 0.5539(5) 0.4149(4) 0.7352(2) 0.0283(15) Uani 1.000000 .
C43 C 0.2124(6) 0.3573(6) 0.6345(3) 0.0294(18) Uani 1.000000 .
O6 O 0.6422(5) 0.3741(4) 0.6246(2) 0.0512(15) Uani 1.000000 .
O9 O 0.2310(6) 0.4704(4) 0.4860(2) 0.073(2) Uani 1.000000 .
C1 C 0.9733(6) 0.6794(6) 0.0922(3) 0.0218(15) Uani 1.000000 .
C5 C 0.8108(6) 0.4547(6) 0.1117(2) 0.0248(19) Uani 1.000000 .
C17 C 1.1896(6) 0.4719(5) 0.1829(3) 0.0215(17) Uani 1.000000 .
H17 H 1.2472(6) 0.4667(5) 0.2198(3) 0.026(2) Uiso 1.000000 R
C15 C 1.2364(5) 0.4737(5) 0.1293(3) 0.0218(17) Uani 1.000000 .
C11 C 1.1529(5) 0.4760(5) 0.0274(3) 0.0185(16) Uani 1.000000 .
C18 C 0.8002(5) 0.4954(6) -0.0256(2) 0.0177(15) Uani 1.000000 .
C19 C 0.7081(6) 0.4070(5) -0.0280(3) 0.0220(17) Uani 1.000000 .
C20 C 0.5843(6) 0.4243(6) -0.0637(3) 0.0263(17) Uani 1.000000 .
H20 H 0.5195(6) 0.3664(6) -0.0651(3) 0.032(2) Uiso 1.000000 R
C21 C 0.5529(5) 0.5223(6) -0.0967(3) 0.0268(18) Uani 1.000000 .
C22 C 0.6495(6) 0.6049(5) -0.0958(3) 0.0218(16) Uani 1.000000 .
H22 H 0.6306(6) 0.6706(5) -0.1200(3) 0.0261(19) Uiso 1.000000 R
C23 C 0.7730(5) 0.5942(5) -0.0606(3) 0.0210(16) Uani 1.000000 .
C26 C 0.8720(5) 0.6874(6) -0.0617(3) 0.0277(16) Uani 1.000000 .
H26a H 0.9417(19) 0.6596(11) -0.0815(14) 0.042(2) Uiso 1.000000 GR
H26b H 0.8288(9) 0.7536(12) -0.0830(14) 0.042(2) Uiso 1.000000 GR
H26c H 0.910(3) 0.710(2) -0.0215(3) 0.042(2) Uiso 1.000000 GR
C24 C 0.4210(6) 0.5353(6) -0.1368(3) 0.043(2) Uani 1.000000 .
H24a H 0.4336(6) 0.544(4) -0.1773(4) 0.065(4) Uiso 1.000000 GR
H24b H 0.3673(18) 0.4674(17) -0.1336(15) 0.065(4) Uiso 1.000000 GR
H24c H 0.376(2) 0.603(2) -0.1254(13) 0.065(4) Uiso 1.000000 GR
C25 C 0.7362(6) 0.2948(5) 0.0025(3) 0.0253(17) Uani 1.000000 .
H25a H 0.8241(14) 0.2967(11) 0.0270(12) 0.038(3) Uiso 1.000000 GR
H25b H 0.671(2) 0.2803(14) 0.0271(12) 0.038(3) Uiso 1.000000 GR
H25c H 0.732(3) 0.2337(6) -0.0267(3) 0.038(3) Uiso 1.000000 GR
C12 C 1.2773(6) 0.4640(5) 0.0148(3) 0.0226(17) Uani 1.000000 .
H12 H 1.2900(6) 0.4601(5) -0.0246(3) 0.027(2) Uiso 1.000000 R
C13 C 1.3843(6) 0.4579(5) 0.0617(3) 0.0252(18) Uani 1.000000 .
H13 H 1.4710(6) 0.4514(5) 0.0542(3) 0.030(2) Uiso 1.000000 R
C14 C 1.3639(6) 0.4613(5) 0.1189(3) 0.0231(17) Uani 1.000000 .
H14 H 1.4360(6) 0.4553(5) 0.1508(3) 0.028(2) Uiso 1.000000 R
C27 C 1.0134(5) 0.4731(5) 0.2318(3) 0.0198(17) Uani 1.000000 .
C28 C 1.0229(5) 0.5682(6) 0.2688(2) 0.0196(15) Uani 1.000000 .
C29 C 0.9742(6) 0.5573(6) 0.3204(3) 0.0270(17) Uani 1.000000 .
H29 H 0.9790(6) 0.6217(6) 0.3457(3) 0.032(2) Uiso 1.000000 R
C30 C 0.9201(6) 0.4593(5) 0.3366(3) 0.0258(18) Uani 1.000000 .
C31 C 0.9143(5) 0.3639(5) 0.2993(3) 0.0255(17) Uani 1.000000 .
H31 H 0.8799(5) 0.2938(5) 0.3106(3) 0.031(2) Uiso 1.000000 R
C32 C 0.9574(5) 0.3697(5) 0.2467(3) 0.0224(17) Uani 1.000000 .
C35 C 0.8712(7) 0.4481(6) 0.3940(3) 0.043(2) Uani 1.000000 .
H35a H 0.933(2) 0.401(3) 0.4213(7) 0.064(3) Uiso 1.000000 GR
H35b H 0.865(4) 0.5241(6) 0.4111(10) 0.064(3) Uiso 1.000000 GR
H35c H 0.784(2) 0.412(3) 0.3867(4) 0.064(3) Uiso 1.000000 GR
C34 C 1.0864(6) 0.6767(5) 0.2550(3) 0.0290(17) Uani 1.000000 .
H34a H 1.056(3) 0.7399(7) 0.2768(12) 0.043(3) Uiso 1.000000 GR
H34b H 1.1821(6) 0.6693(12) 0.2661(14) 0.043(3) Uiso 1.000000 GR
H34c H 1.063(3) 0.6920(16) 0.2128(4) 0.043(3) Uiso 1.000000 GR
C4 C 0.7555(6) 0.6294(5) 0.1791(3) 0.0297(18) Uani 1.000000 .
C3 C 0.6750(6) 0.6821(6) 0.0582(3) 0.0262(16) Uani 1.000000 .
C2 C 0.8537(6) 0.8244(6) 0.1380(3) 0.0294(19) Uani 1.000000 .
N2 N 0.5877(5) 0.6208(4) 0.7167(2) 0.0275(15) Uani 1.000000 .
C41 C 0.6801(6) 0.5757(6) 0.7563(3) 0.0286(18) Uani 1.000000 .
H41 H 0.7552(6) 0.6184(6) 0.7739(3) 0.034(2) Uiso 1.000000 R
C40 C 0.6630(6) 0.4599(6) 0.7720(3) 0.0286(19) Uani 1.000000 .
C36 C 0.5063(6) 0.3120(6) 0.7451(3) 0.0266(17) Uani 1.000000 .
C37 C 0.5704(6) 0.2427(6) 0.7899(3) 0.0320(18) Uani 1.000000 .
H37 H 0.5363(6) 0.1696(6) 0.7967(3) 0.038(2) Uiso 1.000000 R
C38 C 0.6851(6) 0.2822(6) 0.8246(3) 0.0314(18) Uani 1.000000 .
H38 H 0.7335(6) 0.2345(6) 0.8541(3) 0.038(2) Uiso 1.000000 R
C39 C 0.7290(6) 0.3922(6) 0.8159(3) 0.0305(19) Uani 1.000000 .
H39 H 0.8057(6) 0.4206(6) 0.8407(3) 0.037(2) Uiso 1.000000 R
C42 C 0.3827(6) 0.2912(6) 0.7061(3) 0.0278(18) Uani 1.000000 .
H42 H 0.3375(6) 0.2202(6) 0.7043(3) 0.033(2) Uiso 1.000000 R
C44 C 0.2076(7) 0.2891(6) 0.5867(3) 0.0355(19) Uani 1.000000 .
C45 C 0.0838(7) 0.2639(6) 0.5515(3) 0.039(2) Uani 1.000000 .
H45 H 0.0793(7) 0.2154(6) 0.5183(3) 0.046(2) Uiso 1.000000 R
C46 C -0.0297(6) 0.3086(6) 0.5648(3) 0.039(2) Uani 1.000000 .
C47 C -0.0202(6) 0.3786(6) 0.6138(3) 0.034(2) Uani 1.000000 .
H47 H -0.0986(6) 0.4088(6) 0.6233(3) 0.041(2) Uiso 1.000000 R
C48 C 0.1003(6) 0.4065(6) 0.6498(3) 0.0296(18) Uani 1.000000 .
C49 C 0.1079(6) 0.4786(6) 0.7030(3) 0.041(2) Uani 1.000000 .
H49a H 0.0242(16) 0.475(3) 0.7168(11) 0.062(3) Uiso 1.000000 GR
H49b H 0.179(3) 0.451(2) 0.7338(7) 0.062(3) Uiso 1.000000 GR
H49c H 0.126(4) 0.5580(8) 0.6935(5) 0.062(3) Uiso 1.000000 GR
C50 C -0.1610(6) 0.2742(6) 0.5283(3) 0.051(2) Uani 1.000000 .
H50a H -0.1471(8) 0.216(3) 0.4996(14) 0.077(4) Uiso 1.000000 GR
H50b H -0.2171(18) 0.243(4) 0.5540(4) 0.077(4) Uiso 1.000000 GR
H50c H -0.204(2) 0.3414(10) 0.5079(16) 0.077(4) Uiso 1.000000 GR
C51 C 0.3283(7) 0.2327(6) 0.5709(3) 0.053(2) Uani 1.000000 .
H51a H 0.4053(11) 0.281(2) 0.584(2) 0.079(4) Uiso 1.000000 GR
H51b H 0.342(3) 0.1581(19) 0.5903(17) 0.079(4) Uiso 1.000000 GR
H51c H 0.315(2) 0.222(4) 0.5283(4) 0.079(4) Uiso 1.000000 GR
C52 C 0.6050(6) 0.7366(6) 0.7000(3) 0.0290(18) Uani 1.000000 .
C53 C 0.5197(6) 0.8205(6) 0.7141(3) 0.0322(19) Uani 1.000000 .
C54 C 0.5305(6) 0.9305(6) 0.6938(3) 0.0273(17) Uani 1.000000 .
H54 H 0.4710(6) 0.9872(6) 0.7022(3) 0.033(2) Uiso 1.000000 R
C55 C 0.6253(6) 0.9612(6) 0.6613(3) 0.0328(19) Uani 1.000000 .
C56 C 0.7124(6) 0.8762(6) 0.6502(3) 0.0327(19) Uani 1.000000 .
H56 H 0.7794(6) 0.8964(6) 0.6293(3) 0.039(2) Uiso 1.000000 R
C57 C 0.7057(6) 0.7635(6) 0.6685(3) 0.0302(18) Uani 1.000000 .
C58 C 0.7988(6) 0.6766(6) 0.6533(3) 0.041(2) Uani 1.000000 .
H58a H 0.808(3) 0.687(2) 0.6124(6) 0.062(3) Uiso 1.000000 GR
H58b H 0.8847(13) 0.686(2) 0.6790(12) 0.062(3) Uiso 1.000000 GR
H58c H 0.765(2) 0.5998(6) 0.6584(18) 0.062(3) Uiso 1.000000 GR
C60 C 0.6337(7) 1.0791(6) 0.6371(3) 0.0380(19) Uani 1.000000 .
H60a H 0.578(3) 1.0839(11) 0.5981(7) 0.057(3) Uiso 1.000000 GR
H60b H 0.604(4) 1.1349(6) 0.6632(9) 0.057(3) Uiso 1.000000 GR
H60c H 0.7249(9) 1.0957(13) 0.6341(16) 0.057(3) Uiso 1.000000 GR
C59 C 0.4209(6) 0.7906(5) 0.7516(3) 0.0300(18) Uani 1.000000 .
H59a H 0.4667(6) 0.774(3) 0.7916(5) 0.045(3) Uiso 1.000000 GR
H59b H 0.361(2) 0.8553(13) 0.7524(14) 0.045(3) Uiso 1.000000 GR
H59c H 0.370(3) 0.723(2) 0.7353(10) 0.045(3) Uiso 1.000000 GR
C7 C 0.3457(7) 0.6025(6) 0.6315(3) 0.0331(19) Uani 1.000000 .
C10 C 0.4725(7) 0.7063(7) 0.5577(3) 0.040(2) Uani 1.000000 .
O10 O 0.4763(5) 0.8018(4) 0.5478(2) 0.0570(17) Uani 1.000000 .
C8 C 0.5882(9) 0.5261(7) 0.5260(4) 0.075(3) Uani 1.000000 .
O8 O 0.6735(7) 0.5080(5) 0.5003(3) 0.107(2) Uani 1.000000 .
C6 C 0.5621(6) 0.4457(6) 0.6186(3) 0.0260(17) Uani 1.000000 .
C9 C 0.3194(8) 0.5005(7) 0.5198(3) 0.052(2) Uani 1.000000 .


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 Co2 2.7031(9) . ?
Co1 C1 1.817(6) . ?
Co1 C4 1.785(7) . ?
Co1 C3 1.825(7) . ?
Co1 C2 1.750(7) . ?
Co2 N5 1.950(4) . ?
Co2 N4 1.831(4) . ?
Co2 N6 1.960(4) . ?
Co2 C1 2.089(7) . ?
Co2 C5 1.784(6) . ?
Co3 Co4 2.5942(12) . ?
Co3 N1 1.954(5) . ?
Co3 N3 1.866(5) . ?
Co3 N2 1.984(5) . ?
Co3 C7 1.815(7) . ?
Co3 C6 1.960(6) . ?
Co4 C7 2.201(7) . ?
Co4 C10 1.800(8) . ?
Co4 C8 1.748(8) . ?
Co4 C6 1.894(7) . ?
Co4 C9 1.805(8) . ?
O5 C5 1.158(7) . ?
N5 C17 1.306(7) . ?
N5 C27 1.428(7) . ?
N4 C15 1.352(7) . ?
N4 C11 1.376(7) . ?
N6 C16 1.306(6) . ?
N6 C18 1.441(7) . ?
O1 C1 1.172(7) . ?
O4 C4 1.178(7) . ?
O3 C3 1.123(6) . ?
O2 C2 1.159(7) . ?
N1 C43 1.471(8) . ?
N1 C42 1.306(8) . ?
O7 C7 1.169(7) . ?
C16 H16 0.9500 . ?
C16 C11 1.439(8) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C33 C32 1.507(8) . ?
N3 C40 1.386(8) . ?
N3 C36 1.337(8) . ?
C43 C44 1.359(9) . ?
C43 C48 1.401(9) . ?
O6 C6 1.169(7) . ?
O9 C9 1.145(8) . ?
C17 H17 0.9500 . ?
C17 C15 1.418(8) . ?
C15 C14 1.394(8) . ?
C11 C12 1.381(8) . ?
C18 C19 1.401(8) . ?
C18 C23 1.411(8) . ?
C19 C20 1.404(8) . ?
C19 C25 1.494(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(8) . ?
C21 C22 1.388(8) . ?
C21 C24 1.510(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(8) . ?
C23 C26 1.500(8) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.403(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(8) . ?
C14 H14 0.9500 . ?
C27 C28 1.398(8) . ?
C27 C32 1.412(8) . ?
C28 C29 1.390(8) . ?
C28 C34 1.491(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(8) . ?
C30 C31 1.408(8) . ?
C30 C35 1.517(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(9) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
N2 C41 1.309(8) . ?
N2 C52 1.429(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.421(9) . ?
C40 C39 1.368(9) . ?
C36 C37 1.387(9) . ?
C36 C42 1.444(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(9) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C44 C45 1.417(9) . ?
C44 C51 1.519(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(9) . ?
C46 C47 1.390(9) . ?
C46 C50 1.515(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.405(9) . ?
C48 C49 1.485(9) . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 C53 1.400(9) . ?
C52 C57 1.417(9) . ?
C53 C54 1.382(9) . ?
C53 C59 1.505(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(9) . ?
C55 C56 1.398(9) . ?
C55 C60 1.498(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(9) . ?
C57 C58 1.489(9) . ?
C58 H58a 0.9800 . ?
C58 H58b 0.9800 . ?
C58 H58c 0.9800 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C10 O10 1.142(8) . ?
C8 O8 1.175(8) . ?

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
C1 Co1 Co2 50.5(2) . . ?
C4 Co1 Co2 99.4(2) . . ?
C4 Co1 C1 136.9(3) . . ?
C3 Co1 Co2 106.38(19) . . ?
C3 Co1 C1 113.4(2) . . ?
C3 Co1 C4 103.9(3) . . ?
C2 Co1 Co2 133.6(2) . . ?
C2 Co1 C1 87.1(3) . . ?
C2 Co1 C4 101.7(3) . . ?
C2 Co1 C3 107.8(3) . . ?
N5 Co2 Co1 99.08(14) . . ?
N4 Co2 Co1 135.07(15) . . ?
N4 Co2 N5 79.98(19) . . ?
N6 Co2 Co1 102.84(14) . . ?
N6 Co2 N5 157.41(19) . . ?
N6 Co2 N4 80.69(19) . . ?
C1 Co2 Co1 42.18(17) . . ?
C1 Co2 N5 100.9(2) . . ?
C1 Co2 N4 93.4(2) . . ?
C1 Co2 N6 91.8(2) . . ?
C5 Co2 Co1 69.4(2) . . ?
C5 Co2 N5 96.2(2) . . ?
C5 Co2 N4 155.5(3) . . ?
C5 Co2 N6 96.5(2) . . ?
C5 Co2 C1 111.1(3) . . ?
N1 Co3 Co4 105.71(16) . . ?
N3 Co3 Co4 138.32(16) . . ?
N3 Co3 N1 79.6(2) . . ?
N2 Co3 Co4 101.33(15) . . ?
N2 Co3 N1 153.0(2) . . ?
N2 Co3 N3 80.2(2) . . ?
C7 Co3 Co4 56.6(2) . . ?
C7 Co3 N1 95.7(3) . . ?
C7 Co3 N3 165.0(3) . . ?
C7 Co3 N2 99.2(3) . . ?
C6 Co3 Co4 46.63(19) . . ?
C6 Co3 N1 97.8(2) . . ?
C6 Co3 N3 91.9(2) . . ?
C6 Co3 N2 100.7(2) . . ?
C6 Co3 C7 103.0(3) . . ?
C7 Co4 Co3 43.51(18) . . ?
C10 Co4 Co3 109.5(2) . . ?
C10 Co4 C7 82.0(3) . . ?
C8 Co4 Co3 129.3(3) . . ?
C8 Co4 C7 168.1(4) . . ?
C8 Co4 C10 94.2(4) . . ?
C6 Co4 Co3 48.79(19) . . ?
C6 Co4 C7 92.0(3) . . ?
C6 Co4 C10 135.1(3) . . ?
C6 Co4 C8 82.7(3) . . ?
C9 Co4 Co3 110.4(2) . . ?
C9 Co4 C7 89.0(3) . . ?
C9 Co4 C10 108.5(3) . . ?
C9 Co4 C8 102.9(4) . . ?
C9 Co4 C6 115.9(3) . . ?
C17 N5 Co2 114.3(4) . . ?
C27 N5 Co2 129.2(3) . . ?
C27 N5 C17 116.4(5) . . ?
C15 N4 Co2 120.4(4) . . ?
C11 N4 Co2 119.6(4) . . ?
C11 N4 C15 120.0(4) . . ?
C16 N6 Co2 114.8(3) . . ?
C18 N6 Co2 128.4(3) . . ?
C18 N6 C16 116.1(4) . . ?
C43 N1 Co3 130.3(4) . . ?
C42 N1 Co3 115.7(4) . . ?
C42 N1 C43 113.1(5) . . ?
H16 C16 N6 122.5(3) . . ?
C11 C16 N6 115.0(5) . . ?
C11 C16 H16 122.5(3) . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C32 C33 H33a 109.5 . . ?
C32 C33 H33b 109.5 . . ?
C32 C33 H33c 109.5 . . ?
C40 N3 Co3 119.0(4) . . ?
C36 N3 Co3 119.3(4) . . ?
C36 N3 C40 121.4(5) . . ?
C44 C43 N1 119.9(6) . . ?
C48 C43 N1 117.1(6) . . ?
C48 C43 C44 122.9(6) . . ?
Co2 C1 Co1 87.3(3) . . ?
O1 C1 Co1 149.0(5) . . ?
O1 C1 Co2 123.7(5) . . ?
O5 C5 Co2 170.4(5) . . ?
H17 C17 N5 122.1(3) . . ?
C15 C17 N5 115.7(5) . . ?
C15 C17 H17 122.1(3) . . ?
C17 C15 N4 109.2(5) . . ?
C14 C15 N4 120.8(5) . . ?
C14 C15 C17 129.9(6) . . ?
C16 C11 N4 109.6(4) . . ?
C12 C11 N4 121.4(5) . . ?
C12 C11 C16 128.9(5) . . ?
C19 C18 N6 119.3(5) . . ?
C23 C18 N6 119.3(5) . . ?
C23 C18 C19 121.4(5) . . ?
C20 C19 C18 117.2(6) . . ?
C25 C19 C18 124.0(5) . . ?
C25 C19 C20 118.8(5) . . ?
H20 C20 C19 118.6(4) . . ?
C21 C20 C19 122.7(6) . . ?
C21 C20 H20 118.6(3) . . ?
C22 C21 C20 118.3(5) . . ?
C24 C21 C20 121.1(5) . . ?
C24 C21 C22 120.4(6) . . ?
H22 C22 C21 119.0(4) . . ?
C23 C22 C21 121.9(6) . . ?
C23 C22 H22 119.0(4) . . ?
C22 C23 C18 118.4(5) . . ?
C26 C23 C18 122.8(5) . . ?
C26 C23 C22 118.9(5) . . ?
H26a C26 C23 109.5 . . ?
H26b C26 C23 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C23 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C19 109.5 . . ?
H25b C25 C19 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C19 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H12 C12 C11 120.9(4) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 H12 120.9(3) . . ?
H13 C13 C12 119.9(3) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9(4) . . ?
C13 C14 C15 119.3(6) . . ?
H14 C14 C15 120.4(4) . . ?
H14 C14 C13 120.4(4) . . ?
C28 C27 N5 120.6(5) . . ?
C32 C27 N5 118.3(5) . . ?
C32 C27 C28 121.0(5) . . ?
C29 C28 C27 117.5(6) . . ?
C34 C28 C27 121.8(5) . . ?
C34 C28 C29 120.7(6) . . ?
H29 C29 C28 118.3(4) . . ?
C30 C29 C28 123.5(6) . . ?
C30 C29 H29 118.3(4) . . ?
C31 C30 C29 118.0(6) . . ?
C35 C30 C29 122.6(6) . . ?
C35 C30 C31 119.4(6) . . ?
H31 C31 C30 119.2(4) . . ?
C32 C31 C30 121.6(6) . . ?
C32 C31 H31 119.2(4) . . ?
C27 C32 C33 121.7(5) . . ?
C31 C32 C33 119.7(6) . . ?
C31 C32 C27 118.4(6) . . ?
H35a C35 C30 109.5 . . ?
H35b C35 C30 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C30 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H34a C34 C28 109.5 . . ?
H34b C34 C28 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C28 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
O4 C4 Co1 175.5(6) . . ?
O3 C3 Co1 174.6(5) . . ?
O2 C2 Co1 175.2(6) . . ?
C41 N2 Co3 113.3(4) . . ?
C52 N2 Co3 127.8(4) . . ?
C52 N2 C41 117.4(6) . . ?
H41 C41 N2 121.5(4) . . ?
C40 C41 N2 117.0(6) . . ?
C40 C41 H41 121.5(4) . . ?
C41 C40 N3 109.3(6) . . ?
C39 C40 N3 118.4(6) . . ?
C39 C40 C41 132.3(7) . . ?
C37 C36 N3 121.0(6) . . ?
C42 C36 N3 110.9(5) . . ?
C42 C36 C37 128.0(6) . . ?
H37 C37 C36 120.7(4) . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 H37 120.7(4) . . ?
H38 C38 C37 120.2(4) . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.2(4) . . ?
C38 C39 C40 120.7(6) . . ?
H39 C39 C40 119.6(4) . . ?
H39 C39 C38 119.6(4) . . ?
C36 C42 N1 113.6(6) . . ?
H42 C42 N1 123.2(4) . . ?
H42 C42 C36 123.2(4) . . ?
C45 C44 C43 118.9(6) . . ?
C51 C44 C43 123.1(6) . . ?
C51 C44 C45 117.8(6) . . ?
H45 C45 C44 119.6(4) . . ?
C46 C45 C44 120.8(7) . . ?
C46 C45 H45 119.6(4) . . ?
C47 C46 C45 118.4(6) . . ?
C50 C46 C45 119.4(7) . . ?
C50 C46 C47 122.1(6) . . ?
H47 C47 C46 118.5(4) . . ?
C48 C47 C46 122.9(6) . . ?
C48 C47 H47 118.5(4) . . ?
C47 C48 C43 116.0(6) . . ?
C49 C48 C43 121.8(6) . . ?
C49 C48 C47 122.1(6) . . ?
H49a C49 C48 109.5 . . ?
H49b C49 C48 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C48 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 C46 109.5 . . ?
H50b C50 C46 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C46 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C44 109.5 . . ?
H51b C51 C44 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C44 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C53 C52 N2 118.9(6) . . ?
C57 C52 N2 119.5(6) . . ?
C57 C52 C53 121.6(6) . . ?
C54 C53 C52 118.5(6) . . ?
C59 C53 C52 120.1(6) . . ?
C59 C53 C54 121.4(6) . . ?
H54 C54 C53 118.8(4) . . ?
C55 C54 C53 122.4(6) . . ?
C55 C54 H54 118.8(4) . . ?
C56 C55 C54 117.5(6) . . ?
C60 C55 C54 122.5(6) . . ?
C60 C55 C56 120.0(6) . . ?
H56 C56 C55 118.4(4) . . ?
C57 C56 C55 123.1(6) . . ?
C57 C56 H56 118.4(4) . . ?
C56 C57 C52 116.9(6) . . ?
C58 C57 C52 122.9(6) . . ?
C58 C57 C56 120.2(6) . . ?
H58a C58 C57 109.5 . . ?
H58b C58 C57 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 C57 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H60a C60 C55 109.5 . . ?
H60b C60 C55 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C55 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H59a C59 C53 109.5 . . ?
H59b C59 C53 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C53 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
Co4 C7 Co3 79.8(3) . . ?
O7 C7 Co3 152.1(6) . . ?
O7 C7 Co4 128.1(5) . . ?
O10 C10 Co4 175.1(7) . . ?
O8 C8 Co4 177.8(9) . . ?
Co4 C6 Co3 84.6(3) . . ?
O6 C6 Co3 129.3(5) . . ?
O6 C6 Co4 146.2(5) . . ?
O9 C9 Co4 173.9(6) . . ?

_olex2_submission_original_sample_id sg780
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg753_p71a_p2ovrn_s
_database_code_depnum_ccdc_archive 'CCDC 1862094'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMN02_sg753_p71a_p2ovrn_s 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The structure contained several disordered solvent 
molecules which we were not able to model, due to the poor 
quality of data
;
_vrf_PLAT097_sg753_p71a_p2ovrn_s 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.03 eA-3  
RESPONSE: The structure contained several disordered solvent 
molecules which we were not able to model, due to the poor 
quality of data
;
_vrf_PLAT601_sg753_p71a_p2ovrn_s 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        206 Ang**3
RESPONSE: The structure contained several disordered solvent 
molecules which we were not able to model, due to the poor 
quality of data
;
_vrf_PLAT971_sg753_p71a_p2ovrn_s 
;
PROBLEM: Check Calcd Resid. Dens.  1.08A   From N00D            4.42 eA-3  
RESPONSE: The structure contained several disordered solvent 
molecules which we were not able to model, due to the poor 
quality of data
;
_vrf_PLAT029_sg753_p71a_p2ovrn_s 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: The structure was of poor quality due to small crystal size
and poor diffraction, particularly at high angles
;
_vrf_PLAT084_sg753_p71a_p2ovrn_s 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The structure was of poor quality due to small crystal size
and poor diffraction, particularly at high angles
;
_vrf_PLAT098_sg753_p71a_p2ovrn_s 
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -2.83 eA-3  
RESPONSE: The overall poor quality of the structure led to the inability
to properly model solvents, which resulted in several large positive/
negative peaks
;
# end Validation Reply Form
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         '2(C35 H33 Co2 N3 O6), 2(C4 H10 O)'
_chemical_formula_sum            'C78 H86 Co4 N6 O14'
_chemical_formula_weight         1567.32
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   20.268(2)
_cell_length_b                   18.2285(17)
_cell_length_c                   21.168(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.683(6)
_cell_angle_gamma                90
_cell_volume                     7820.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.23
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1111 before and 0.0826 after correction. The Ratio of minimum to maximum transmission is 0.7512. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.3311
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3271.0277
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1700
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102356
_diffrn_reflns_theta_full        29.5743
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.12
_diffrn_ambient_temperature      100.1
_diffrn_measured_fraction_theta_full 0.9445
_diffrn_measured_fraction_theta_max 0.9445
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -28
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -19
_reflns_number_gt                10438
_reflns_number_total             20738
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.0305
_refine_diff_density_min         -2.8258
_refine_diff_density_rms         0.4006
_refine_ls_d_res_high            0.7200
_refine_ls_d_res_low             18.2285
_refine_ls_goodness_of_fit_ref   1.2155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    128
_refine_ls_number_parameters     939
_refine_ls_number_reflns         20738
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.2285
_refine_ls_R_factor_gt           0.1360
_refine_ls_restrained_S_all      1.2130
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3441
_refine_ls_wR_factor_ref         0.3922
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01B-C02P \\sim C01B-C02R \\sim C01B-C02U \\sim C02P-C02R \\sim C02P-C02U
\\sim C02R-C02U
 with sigma of 0.04
 C02K-C01B \\sim C02K-C02P \\sim C02K-C02R \\sim C02K-C02U
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C02R \\sim C02U \\sim C02P: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C01I \\sim C01J \\sim C01T \\sim C01V \\sim C01G \\sim C00Z: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
N00C \\sim N00E: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C02R \\sim C02K \\sim C02P \\sim C02U \\sim C01B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(N00C) \\sim Ueq, Uanis(N00E) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C01X(H01m,H01q), C020(H6aa,H), C021(H3aa,Ha), C02A(H8aa,Hf)
4.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00W(H00W), C010(H010), C013(H013), C014(H014), C016(H016),
 C017(H017), C01A(H01A), C01C(H01g), C01D(H01D), C01E(H01E), C01H(H01H),
 C01J(H01J), C01N(H01N), C01O(H01O), C01P(H01P), C01V(H01V), C01Y(H01Y)
4.c Idealised Me refined as rotating group:
 C01R(H01i,H01k,H01l), C01Z(H01b,H01c,H01f), C022(H7aa,Hb,Hc), C024(H02a,H02b,
 H02c), C027(H4aa,Hd,He), C02B(H02v,H02w,H02x), C02C(H02y,Hg,Hh), C02E(H5aa,Hi,
 Hj), C02F(H02z,Hk,Hl), C02J(H02,Hm,Hn), C02L(H02d,H02e,H02f), C02M(H02g,H02h,
 H02i), C02N(H9aa,Ho,Hp), C02O(H02j,H02k,H02l), C02P(H0aa,Hq,Hr), C02Q(H02m,
 H02n,H02o), C02R(H1aa,Hs,Ht), C02S(H02p,H02q,H02r), C02T(H02s,H02t,H02u),
 C02U(H2aa,Hu,Hv)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co01 Co 0.17572(4) 0.77967(5) 0.34807(5) 0.0172(3) Uani 1.000000 . .
Co02 Co 0.14168(5) 0.28133(5) 0.18302(5) 0.0190(3) Uani 1.000000 . .
Co03 Co 0.09451(5) 0.76125(6) 0.45735(5) 0.0230(3) Uani 1.000000 . .
Co04 Co 0.02633(5) 0.26179(6) 0.10294(5) 0.0258(3) Uani 1.000000 . .
O005 O 0.1605(2) 0.3172(3) 0.3677(2) 0.0200(11) Uani 1.000000 . .
O006 O 0.3765(2) 0.8157(3) 0.3339(2) 0.0211(11) Uani 1.000000 . .
N007 N 0.1071(3) 0.7684(3) 0.2872(3) 0.0189(13) Uani 1.000000 . .
N008 N 0.1877(3) 0.6829(3) 0.3298(3) 0.0155(12) Uani 1.000000 . .
O009 O 0.1752(3) 0.1746(3) 0.5167(3) 0.0330(14) Uani 1.000000 . .
O00A O -0.0353(3) 0.6753(3) 0.1755(3) 0.0328(14) Uani 1.000000 . .
N00B N 0.2917(3) 0.2729(3) 0.3791(3) 0.0170(13) Uani 1.000000 . .
N00C N 0.0994(3) 0.2646(3) 0.2616(3) 0.0207(14) Uani 1.000000 . U
N00D N 0.2611(3) 0.7641(3) 0.3863(3) 0.0193(13) Uani 1.000000 . .
N00E N 0.1623(3) 0.1843(3) 0.1938(3) 0.0155(12) Uani 1.000000 . U
O00F O -0.0854(3) 0.2636(4) 0.0144(3) 0.0514(19) Uani 1.000000 . .
O00G O 0.1896(3) 0.9373(3) 0.3321(3) 0.0419(16) Uani 1.000000 . .
O00H O 0.2033(3) 0.6654(3) 0.4959(3) 0.0421(16) Uani 1.000000 . .
O00I O -0.0214(3) 0.1630(4) 0.2017(3) 0.0449(16) Uani 1.000000 . .
O00J O 0.0023(3) 0.6792(4) 0.3764(3) 0.0436(16) Uani 1.000000 . .
O00K O 0.1547(3) 0.4396(3) 0.1946(3) 0.0435(16) Uani 1.000000 . .
O00L O 0.0184(3) 0.4190(4) 0.1272(3) 0.0473(17) Uani 1.000000 . .
O00M O 0.1202(3) 0.1842(4) 0.0240(3) 0.0490(18) Uani 1.000000 . .
O00N O 0.0993(4) 0.9207(4) 0.4484(3) 0.061(2) Uani 1.000000 . .
C00O C 0.2659(3) 0.3319(4) 0.4171(3) 0.0172(15) Uani 1.000000 . .
C00P C 0.2007(3) 0.3552(4) 0.4103(3) 0.0188(15) Uani 1.000000 . .
C00Q C 0.1340(3) 0.1474(4) 0.2426(4) 0.0193(16) Uani 1.000000 . .
C00R C 0.0948(4) 0.7008(4) 0.2681(3) 0.0224(17) Uani 1.000000 . .
H00R H 0.0590(4) 0.6884(4) 0.2409(3) 0.027(2) Uiso 1.000000 R .
C00S C 0.1412(3) 0.6476(4) 0.2926(3) 0.0174(15) Uani 1.000000 . .
C00T C 0.2034(3) 0.1512(4) 0.1527(3) 0.0185(15) Uani 1.000000 . .
C00U C 0.1048(3) 0.4334(4) 0.4458(4) 0.0217(16) Uani 1.000000 . .
C00V C 0.1781(3) 0.4129(4) 0.4463(3) 0.0198(15) Uani 1.000000 . .
C00W C 0.2690(3) 0.2059(4) 0.3886(3) 0.0180(15) Uani 1.000000 . .
H00W H 0.2373(3) 0.1947(4) 0.4199(3) 0.0216(18) Uiso 1.000000 R .
C00X C 0.1004(3) 0.3490(4) 0.3519(4) 0.0204(16) Uani 1.000000 . .
C00Y C 0.4565(3) 0.9312(4) 0.3914(4) 0.0203(16) Uani 1.000000 . .
C00Z C 0.3573(3) 0.8471(4) 0.3901(3) 0.0184(13) Uani 1.000000 . U
C010 C 0.1448(4) 0.5728(4) 0.2835(3) 0.0241(17) Uani 1.000000 . .
H010 H 0.1122(4) 0.5479(4) 0.2591(3) 0.029(2) Uiso 1.000000 R .
C011 C 0.0716(3) 0.4046(4) 0.3860(4) 0.0222(16) Uani 1.000000 . .
C012 C 0.4244(3) 0.8512(4) 0.2999(3) 0.0175(15) Uani 1.000000 . .
C013 C 0.2473(4) 0.5714(4) 0.3458(3) 0.0227(17) Uani 1.000000 . .
H013 H 0.2838(4) 0.5452(4) 0.3632(3) 0.027(2) Uiso 1.000000 R .
C014 C 0.1442(3) 0.0714(4) 0.2470(4) 0.0229(17) Uani 1.000000 . .
H014 H 0.1245(3) 0.0443(4) 0.2802(4) 0.028(2) Uiso 1.000000 R .
C015 C 0.2420(3) 0.6462(4) 0.3538(3) 0.0196(16) Uani 1.000000 . .
C016 C 0.1824(4) 0.0367(4) 0.2039(4) 0.0260(18) Uani 1.000000 . .
H016 H 0.1874(4) -0.0151(4) 0.2058(4) 0.031(2) Uiso 1.000000 R .
C017 C 0.2144(3) 0.0769(4) 0.1564(4) 0.0227(16) Uani 1.000000 . .
H017 H 0.2430(3) 0.0532(4) 0.1276(4) 0.027(2) Uiso 1.000000 R .
C018 C 0.4619(3) 0.9095(4) 0.3229(3) 0.0183(16) Uani 1.000000 . .
O019 O 0.0282(4) 0.7626(4) 0.5791(4) 0.056(2) Uani 1.000000 . .
C01A C 0.2841(3) 0.6982(4) 0.3849(4) 0.0229(17) Uani 1.000000 . .
H01A H 0.3256(3) 0.6852(4) 0.4030(4) 0.027(2) Uiso 1.000000 R .
C01B C -0.0234(4) 0.4035(6) 0.3140(4) 0.0407(19) Uani 1.000000 D U
C01C C 0.0991(3) 0.1964(4) 0.2817(4) 0.0215(16) Uani 1.000000 . .
H01g H 0.0774(3) 0.1814(4) 0.3191(4) 0.026(2) Uiso 1.000000 R .
C01D C 0.1975(4) 0.5345(4) 0.3111(4) 0.0262(18) Uani 1.000000 . .
H01D H 0.1998(4) 0.4827(4) 0.3064(4) 0.031(2) Uiso 1.000000 R .
C01E C 0.4801(4) 0.8590(4) 0.2008(4) 0.0239(17) Uani 1.000000 . .
H01E H 0.4859(4) 0.8417(4) 0.1589(4) 0.029(2) Uiso 1.000000 R .
C01F C 0.0682(4) 0.3200(4) 0.2989(4) 0.0231(17) Uani 1.000000 . .
C01G C 0.3916(3) 0.9049(4) 0.4187(4) 0.0222(13) Uani 1.000000 . U
C01H C 0.5080(3) 0.9415(4) 0.2835(4) 0.0225(17) Uani 1.000000 . .
H01H H 0.5333(3) 0.9815(4) 0.2993(4) 0.027(2) Uiso 1.000000 R .
C01I C 0.2989(3) 0.8214(4) 0.4166(3) 0.0181(13) Uani 1.000000 . U
C01J C 0.2761(3) 0.8498(4) 0.4721(4) 0.0240(14) Uani 1.000000 . U
H01J H 0.2368(3) 0.8307(4) 0.4898(4) 0.0288(16) Uiso 1.000000 R .
C01K C -0.0395(5) 0.2630(4) 0.0486(4) 0.039(2) Uani 1.000000 . .
C01L C 0.4340(4) 0.8260(4) 0.2386(4) 0.0230(17) Uani 1.000000 . .
C01M C 0.5188(3) 0.9179(4) 0.2228(4) 0.0217(16) Uani 1.000000 . .
C01N C 0.0067(4) 0.3473(4) 0.2807(4) 0.0271(18) Uani 1.000000 . .
H01N H -0.0151(4) 0.3271(4) 0.2447(4) 0.032(2) Uiso 1.000000 R .
C01O C 0.0107(4) 0.4316(5) 0.3651(4) 0.0321(19) Uani 1.000000 . .
H01O H -0.0082(4) 0.4715(5) 0.3874(4) 0.038(2) Uiso 1.000000 R .
C01P C 0.3099(4) 0.3686(4) 0.4563(4) 0.0237(17) Uani 1.000000 . .
H01P H 0.3546(4) 0.3533(4) 0.4587(4) 0.028(2) Uiso 1.000000 R .
C01Q C 0.5713(4) 0.9551(5) 0.1811(4) 0.032(2) Uani 1.000000 . .
C01R C 0.0964(4) 0.5172(4) 0.4525(4) 0.0289(19) Uani 1.000000 . .
H01i H 0.118(2) 0.5339(6) 0.4913(13) 0.043(3) Uiso 1.000000 GR .
H01k H 0.116(2) 0.5418(5) 0.4160(13) 0.043(3) Uiso 1.000000 GR .
H01l H 0.0493(4) 0.5292(5) 0.454(2) 0.043(3) Uiso 1.000000 GR .
C01S C 0.1472(4) 0.3767(4) 0.1894(3) 0.0224(16) Uani 1.000000 . .
C01T C 0.3100(3) 0.9066(4) 0.5032(4) 0.0254(14) Uani 1.000000 . U
C01U C 0.2886(4) 0.4279(4) 0.4922(4) 0.0242(17) Uani 1.000000 . .
C01V C 0.3684(3) 0.9312(4) 0.4753(4) 0.0245(14) Uani 1.000000 . U
H01V H 0.3934(3) 0.9680(4) 0.4966(4) 0.0294(16) Uiso 1.000000 R .
C01W C 0.3377(4) 0.4683(4) 0.5371(4) 0.0268(18) Uani 1.000000 . .
C01X C 0.1154(4) 0.1793(5) 0.4820(4) 0.0312(19) Uani 1.000000 . .
H01m H 0.0785(4) 0.1892(5) 0.5111(4) 0.037(2) Uiso 1.000000 R .
H01q H 0.1178(4) 0.2202(5) 0.4513(4) 0.037(2) Uiso 1.000000 R .
C01Y C 0.2225(3) 0.4485(4) 0.4870(3) 0.0207(16) Uani 1.000000 . .
H01Y H 0.2071(3) 0.4881(4) 0.5120(3) 0.0248(19) Uiso 1.000000 R .
C01Z C 0.4615(4) 1.0161(4) 0.3994(4) 0.031(2) Uani 1.000000 . .
H01b H 0.5037(11) 1.0333(6) 0.383(2) 0.046(3) Uiso 1.000000 GR .
H01c H 0.4251(15) 1.0396(5) 0.3761(19) 0.046(3) Uiso 1.000000 GR .
H01f H 0.459(2) 1.0287(5) 0.4443(5) 0.046(3) Uiso 1.000000 GR .
C020 C 0.0002(4) 0.6810(5) 0.1190(4) 0.034(2) Uani 1.000000 . .
H6aa H -0.0306(4) 0.6850(5) 0.0825(4) 0.040(2) Uiso 1.000000 R .
H H 0.0285(4) 0.7252(5) 0.1199(4) 0.040(2) Uiso 1.000000 R .
C021 C 0.1869(4) 0.2364(4) 0.5569(4) 0.034(2) Uani 1.000000 . .
H3aa H 0.1929(4) 0.2811(4) 0.5310(4) 0.041(3) Uiso 1.000000 R .
Ha H 0.1484(4) 0.2442(4) 0.5845(4) 0.041(3) Uiso 1.000000 R .
C022 C 0.0421(4) 0.6125(5) 0.1131(4) 0.037(2) Uani 1.000000 . .
H7aa H 0.068(2) 0.6152(15) 0.0744(15) 0.055(3) Uiso 1.000000 GR .
Hb H 0.072(2) 0.6088(17) 0.1498(14) 0.055(3) Uiso 1.000000 GR .
Hc H 0.0134(5) 0.5692(5) 0.111(3) 0.055(3) Uiso 1.000000 GR .
C023 C 0.1826(3) 0.8745(4) 0.3399(4) 0.0229(17) Uani 1.000000 . .
C024 C 0.5138(4) 0.8949(5) 0.4284(4) 0.031(2) Uani 1.000000 . .
H02a H 0.5122(16) 0.8417(6) 0.422(2) 0.047(3) Uiso 1.000000 GR .
H02b H 0.5559(4) 0.914(2) 0.4131(17) 0.047(3) Uiso 1.000000 GR .
H02c H 0.5097(15) 0.906(2) 0.4735(5) 0.047(3) Uiso 1.000000 GR .
C025 C 0.2875(4) 0.9366(6) 0.5655(4) 0.044(3) Uani 1.000000 . .
C026 C 0.0257(4) 0.3561(5) 0.1194(4) 0.034(2) Uani 1.000000 . .
C027 C 0.1034(5) 0.1090(5) 0.4479(4) 0.041(2) Uani 1.000000 . .
H4aa H 0.1354(19) 0.1038(16) 0.4139(18) 0.062(3) Uiso 1.000000 GR .
Hd H 0.108(3) 0.0679(5) 0.4774(8) 0.062(3) Uiso 1.000000 GR .
He H 0.0586(11) 0.1090(14) 0.430(2) 0.062(3) Uiso 1.000000 GR .
C028 C 0.1625(4) 0.7046(5) 0.4785(4) 0.0302(19) Uani 1.000000 . .
C029 C 0.0539(5) 0.7619(5) 0.5301(5) 0.041(2) Uani 1.000000 . .
C02A C -0.0796(5) 0.7348(5) 0.1844(5) 0.041(2) Uani 1.000000 . .
H8aa H -0.0546(5) 0.7809(5) 0.1907(5) 0.049(3) Uiso 1.000000 R .
Hf H -0.1086(5) 0.7405(5) 0.1468(5) 0.049(3) Uiso 1.000000 R .
C02B C 0.0728(4) 0.3952(5) 0.5015(4) 0.037(2) Uani 1.000000 . .
H02v H 0.079(2) 0.3421(5) 0.4975(14) 0.055(3) Uiso 1.000000 GR .
H02w H 0.0934(19) 0.412(2) 0.5409(4) 0.055(3) Uiso 1.000000 GR .
H02x H 0.0255(6) 0.407(3) 0.5018(16) 0.055(3) Uiso 1.000000 GR .
C02C C 0.3345(5) 0.4292(6) 0.6001(4) 0.051(3) Uani 1.000000 . .
H02y H 0.2885(6) 0.426(3) 0.6134(15) 0.076(4) Uiso 1.000000 GR .
Hg H 0.353(3) 0.3797(14) 0.5959(9) 0.076(4) Uiso 1.000000 GR .
Hh H 0.360(3) 0.457(2) 0.6317(8) 0.076(4) Uiso 1.000000 GR .
C02D C -0.0014(4) 0.2025(5) 0.1634(4) 0.0291(19) Uani 1.000000 . .
C02E C 0.2466(6) 0.2233(6) 0.5961(5) 0.057(3) Uani 1.000000 . .
H5aa H 0.2858(6) 0.226(4) 0.5695(8) 0.085(5) Uiso 1.000000 GR .
Hi H 0.250(2) 0.261(2) 0.629(2) 0.085(5) Uiso 1.000000 GR .
Hj H 0.2440(17) 0.1745(17) 0.615(3) 0.085(5) Uiso 1.000000 GR .
C02F C 0.4076(4) 0.4665(5) 0.5125(4) 0.037(2) Uani 1.000000 . .
H02z H 0.4223(11) 0.4155(5) 0.509(3) 0.055(3) Uiso 1.000000 GR .
Hk H 0.4088(6) 0.490(3) 0.4708(13) 0.055(3) Uiso 1.000000 GR .
Hl H 0.4368(6) 0.493(3) 0.5417(14) 0.055(3) Uiso 1.000000 GR .
C02G C 0.0850(4) 0.2155(5) 0.0572(4) 0.033(2) Uani 1.000000 . .
C02H C 0.0994(4) 0.8568(5) 0.4493(4) 0.037(2) Uani 1.000000 . .
C02I C 0.0396(4) 0.7138(5) 0.4069(4) 0.0320(19) Uani 1.000000 . .
C02J C 0.3191(5) 0.5482(5) 0.5453(5) 0.046(3) Uani 1.000000 . .
H02 H 0.326(3) 0.5744(9) 0.5054(10) 0.069(4) Uiso 1.000000 GR .
Hm H 0.2727(10) 0.5518(5) 0.557(3) 0.069(4) Uiso 1.000000 GR .
Hn H 0.347(2) 0.5702(10) 0.578(2) 0.069(4) Uiso 1.000000 GR .
C02K C -0.0913(4) 0.4347(6) 0.2950(4) 0.0532(17) Uani 1.000000 D U
C02L C 0.3397(5) 0.9209(9) 0.6159(5) 0.093(5) Uani 1.000000 . .
H02d H 0.349(4) 0.8682(12) 0.617(3) 0.139(8) Uiso 1.000000 GR .
H02e H 0.3800(18) 0.948(4) 0.606(3) 0.139(8) Uiso 1.000000 GR .
H02f H 0.323(2) 0.936(5) 0.6573(9) 0.139(8) Uiso 1.000000 GR .
C02M C 0.5812(6) 0.9173(6) 0.1219(5) 0.063(3) Uani 1.000000 . .
H02g H 0.587(4) 0.8648(9) 0.1299(6) 0.095(5) Uiso 1.000000 GR .
H02h H 0.5426(17) 0.925(3) 0.0942(14) 0.095(5) Uiso 1.000000 GR .
H02i H 0.621(2) 0.937(3) 0.1014(18) 0.095(5) Uiso 1.000000 GR .
C02N C -0.1199(5) 0.7185(6) 0.2414(6) 0.062(3) Uani 1.000000 . .
H9aa H -0.143(3) 0.672(2) 0.2355(16) 0.093(5) Uiso 1.000000 GR .
Ho H -0.0910(7) 0.716(4) 0.2787(8) 0.093(5) Uiso 1.000000 GR .
Hp H -0.152(2) 0.758(2) 0.247(2) 0.093(5) Uiso 1.000000 GR .
C02O C 0.2231(4) 0.9049(7) 0.5862(5) 0.065(4) Uani 1.000000 . .
H02j H 0.1888(9) 0.916(4) 0.5547(19) 0.098(6) Uiso 1.000000 GR .
H02k H 0.2275(11) 0.8515(9) 0.591(3) 0.098(6) Uiso 1.000000 GR .
H02l H 0.2110(19) 0.926(3) 0.6270(19) 0.098(6) Uiso 1.000000 GR .
C02P C -0.1211(5) 0.3961(6) 0.2381(5) 0.057(2) Uani 1.000000 D U
H0aa H -0.0932(19) 0.404(3) 0.2012(9) 0.085(3) Uiso 1.000000 GR .
Hq H -0.124(3) 0.3433(8) 0.2466(13) 0.085(3) Uiso 1.000000 GR .
Hr H -0.1654(15) 0.416(3) 0.230(2) 0.085(3) Uiso 1.000000 GR .
C02Q C 0.6384(5) 0.9539(7) 0.2169(5) 0.066(4) Uani 1.000000 . .
H02m H 0.6374(15) 0.989(3) 0.252(2) 0.099(5) Uiso 1.000000 GR .
H02n H 0.6465(19) 0.9045(13) 0.234(3) 0.099(5) Uiso 1.000000 GR .
H02o H 0.6737(7) 0.967(4) 0.1879(11) 0.099(5) Uiso 1.000000 GR .
C02R C -0.0829(5) 0.5164(6) 0.2770(5) 0.063(2) Uani 1.000000 D U
H1aa H -0.068(3) 0.5442(9) 0.3143(10) 0.094(3) Uiso 1.000000 GR .
Hs H -0.050(3) 0.5208(7) 0.244(2) 0.094(3) Uiso 1.000000 GR .
Ht H -0.1251(10) 0.5360(12) 0.262(3) 0.094(3) Uiso 1.000000 GR .
C02S C 0.2787(7) 1.0201(7) 0.5610(7) 0.093(5) Uani 1.000000 . .
H02p H 0.3200(17) 1.0424(8) 0.547(5) 0.140(8) Uiso 1.000000 GR .
H02q H 0.243(3) 1.0314(7) 0.531(4) 0.140(8) Uiso 1.000000 GR .
H02r H 0.267(5) 1.0397(10) 0.6025(12) 0.140(8) Uiso 1.000000 GR .
C02T C 0.5488(6) 1.0340(6) 0.1713(6) 0.073(4) Uani 1.000000 . .
H02s H 0.506(2) 1.0343(6) 0.148(3) 0.109(6) Uiso 1.000000 GR .
H02t H 0.544(4) 1.0579(14) 0.2124(6) 0.109(6) Uiso 1.000000 GR .
H02u H 0.582(2) 1.0604(13) 0.147(3) 0.109(6) Uiso 1.000000 GR .
C02U C -0.1382(4) 0.4291(7) 0.3504(5) 0.064(2) Uani 1.000000 D U
H2aa H -0.139(3) 0.3785(11) 0.366(2) 0.096(3) Uiso 1.000000 GR .
Hu H -0.123(2) 0.462(3) 0.3843(15) 0.096(3) Uiso 1.000000 GR .
Hv H -0.1827(9) 0.443(4) 0.3365(10) 0.096(3) Uiso 1.000000 GR .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 Co03 2.8748(15) . ?
Co01 N007 1.896(6) . ?
Co01 N008 1.824(6) . ?
Co01 N00D 1.923(5) . ?
Co01 C023 1.743(8) . ?
Co02 Co04 2.8934(14) . ?
Co02 N00B 1.903(6) 2 ?
Co02 N00C 1.905(7) . ?
Co02 N00E 1.831(6) . ?
Co02 C01S 1.747(8) . ?
Co03 C028 1.776(9) . ?
Co03 C029 1.756(12) . ?
Co03 C02H 1.754(9) . ?
Co03 C02I 1.760(9) . ?
Co04 C01K 1.752(10) . ?
Co04 C026 1.754(9) . ?
Co04 C02D 1.771(9) . ?
Co04 C02G 1.759(10) . ?
O005 C00P 1.392(8) . ?
O005 C00X 1.388(8) . ?
O006 C00Z 1.379(8) . ?
O006 C012 1.377(8) . ?
N007 C00R 1.319(9) . ?
N007 C01L 1.443(9) 2 ?
N008 C00S 1.378(8) . ?
N008 C015 1.380(8) . ?
O009 C01X 1.411(9) . ?
O009 C021 1.431(10) . ?
O00A C020 1.407(10) . ?
O00A C02A 1.422(10) . ?
N00B C00O 1.445(9) . ?
N00B C00W 1.321(9) . ?
N00C C01C 1.314(9) . ?
N00C C01F 1.433(10) . ?
N00D C01A 1.289(9) . ?
N00D C01I 1.441(9) . ?
N00E C00Q 1.365(9) . ?
N00E C00T 1.354(9) . ?
O00F C01K 1.171(11) . ?
O00G C023 1.165(9) . ?
O00H C028 1.149(9) . ?
O00I C02D 1.160(10) . ?
O00J C02I 1.172(10) . ?
O00K C01S 1.161(9) . ?
O00L C026 1.167(10) . ?
O00M C02G 1.157(10) . ?
O00N C02H 1.165(10) . ?
C00O C00P 1.394(9) . ?
C00O C01P 1.383(10) . ?
C00P C00V 1.381(10) . ?
C00Q C014 1.402(10) . ?
C00Q C01C 1.414(10) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.444(10) . ?
C00S C010 1.379(10) . ?
C00T C00W 1.444(10) 2 ?
C00T C017 1.375(10) . ?
C00U C00V 1.532(9) . ?
C00U C011 1.521(10) . ?
C00U C01R 1.544(11) . ?
C00U C02B 1.521(11) . ?
C00V C01Y 1.397(10) . ?
C00W H00W 0.9500 . ?
C00X C011 1.377(10) . ?
C00X C01F 1.394(10) . ?
C00Y C018 1.507(10) . ?
C00Y C01G 1.523(10) . ?
C00Y C01Z 1.559(10) . ?
C00Y C024 1.542(10) . ?
C00Z C01G 1.397(10) . ?
C00Z C01I 1.397(10) . ?
C010 H010 0.9500 . ?
C010 C01D 1.398(10) . ?
C011 C01O 1.396(10) . ?
C012 C018 1.392(10) . ?
C012 C01L 1.394(11) . ?
C013 H013 0.9500 . ?
C013 C015 1.379(10) . ?
C013 C01D 1.413(10) . ?
C014 H014 0.9500 . ?
C014 C016 1.361(10) . ?
C015 C01A 1.431(10) . ?
C016 H016 0.9500 . ?
C016 C017 1.408(10) . ?
C017 H017 0.9500 . ?
C018 C01H 1.387(10) . ?
O019 C029 1.165(12) . ?
C01A H01A 0.9500 . ?
C01B C01N 1.389(11) . ?
C01B C01O 1.375(11) . ?
C01B C02K 1.538(10) . ?
C01C H01g 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01L 1.375(11) . ?
C01E C01M 1.406(10) . ?
C01F C01N 1.393(10) . ?
C01G C01V 1.378(10) . ?
C01H H01H 0.9500 . ?
C01H C01M 1.375(11) . ?
C01I C01J 1.369(10) . ?
C01J H01J 0.9500 . ?
C01J C01T 1.402(10) . ?
C01M C01Q 1.547(11) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01U 1.393(10) . ?
C01Q C02M 1.446(13) . ?
C01Q C02Q 1.549(12) . ?
C01Q C02T 1.521(13) . ?
C01R H01i 0.9800 . ?
C01R H01k 0.9800 . ?
C01R H01l 0.9800 . ?
C01T C01V 1.403(10) . ?
C01T C025 1.505(11) . ?
C01U C01W 1.553(10) . ?
C01U C01Y 1.394(10) . ?
C01V H01V 0.9500 . ?
C01W C02C 1.514(12) . ?
C01W C02F 1.516(11) . ?
C01W C02J 1.514(11) . ?
C01X H01m 0.9900 . ?
C01X H01q 0.9900 . ?
C01X C027 1.490(12) . ?
C01Y H01Y 0.9500 . ?
C01Z H01b 0.9800 . ?
C01Z H01c 0.9800 . ?
C01Z H01f 0.9800 . ?
C020 H6aa 0.9900 . ?
C020 H 0.9900 . ?
C020 C022 1.516(12) . ?
C021 H3aa 0.9900 . ?
C021 Ha 0.9900 . ?
C021 C02E 1.479(13) . ?
C022 H7aa 0.9800 . ?
C022 Hb 0.9800 . ?
C022 Hc 0.9800 . ?
C024 H02a 0.9800 . ?
C024 H02b 0.9800 . ?
C024 H02c 0.9800 . ?
C025 C02L 1.521(14) . ?
C025 C02O 1.497(12) . ?
C025 C02S 1.534(16) . ?
C027 H4aa 0.9800 . ?
C027 Hd 0.9800 . ?
C027 He 0.9800 . ?
C02A H8aa 0.9900 . ?
C02A Hf 0.9900 . ?
C02A C02N 1.494(15) . ?
C02B H02v 0.9800 . ?
C02B H02w 0.9800 . ?
C02B H02x 0.9800 . ?
C02C H02y 0.9800 . ?
C02C Hg 0.9800 . ?
C02C Hh 0.9800 . ?
C02E H5aa 0.9800 . ?
C02E Hi 0.9800 . ?
C02E Hj 0.9800 . ?
C02F H02z 0.9800 . ?
C02F Hk 0.9800 . ?
C02F Hl 0.9800 . ?
C02J H02 0.9800 . ?
C02J Hm 0.9800 . ?
C02J Hn 0.9800 . ?
C02K C02P 1.515(12) . ?
C02K C02R 1.547(13) . ?
C02K C02U 1.522(12) . ?
C02L H02d 0.9800 . ?
C02L H02e 0.9800 . ?
C02L H02f 0.9800 . ?
C02M H02g 0.9800 . ?
C02M H02h 0.9800 . ?
C02M H02i 0.9800 . ?
C02N H9aa 0.9800 . ?
C02N Ho 0.9800 . ?
C02N Hp 0.9800 . ?
C02O H02j 0.9800 . ?
C02O H02k 0.9800 . ?
C02O H02l 0.9800 . ?
C02P H0aa 0.9800 . ?
C02P Hq 0.9800 . ?
C02P Hr 0.9800 . ?
C02Q H02m 0.9800 . ?
C02Q H02n 0.9800 . ?
C02Q H02o 0.9800 . ?
C02R H1aa 0.9800 . ?
C02R Hs 0.9800 . ?
C02R Ht 0.9800 . ?
C02S H02p 0.9800 . ?
C02S H02q 0.9800 . ?
C02S H02r 0.9800 . ?
C02T H02s 0.9800 . ?
C02T H02t 0.9800 . ?
C02T H02u 0.9800 . ?
C02U H2aa 0.9800 . ?
C02U Hu 0.9800 . ?
C02U Hv 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
N007 Co01 Co03 96.42(19) . . ?
N008 Co01 Co03 97.86(18) . . ?
N008 Co01 N007 81.3(2) . . ?
N00D Co01 Co03 99.5(2) . . ?
N00D Co01 N007 156.9(3) . . ?
N00D Co01 N008 79.9(2) . . ?
C023 Co01 Co03 104.1(3) . . ?
C023 Co01 N007 95.6(3) . . ?
C023 Co01 N008 158.1(3) . . ?
C023 Co01 N00D 96.7(3) . . ?
N00B Co02 Co04 99.24(17) 2 . ?
N00C Co02 Co04 97.04(18) . . ?
N00C Co02 N00B 157.1(3) . 2 ?
N00E Co02 Co04 97.79(16) . . ?
N00E Co02 N00B 81.1(2) . 2 ?
N00E Co02 N00C 80.9(3) . . ?
C01S Co02 Co04 102.6(2) . . ?
C01S Co02 N00B 95.1(3) . 2 ?
C01S Co02 N00C 96.9(3) . . ?
C01S Co02 N00E 159.6(3) . . ?
C028 Co03 Co01 79.6(3) . . ?
C029 Co03 Co01 169.9(3) . . ?
C029 Co03 C028 98.9(4) . . ?
C02H Co03 Co01 76.8(3) . . ?
C02H Co03 C028 123.9(4) . . ?
C02H Co03 C029 96.1(4) . . ?
C02I Co03 Co01 86.1(3) . . ?
C02I Co03 C028 110.5(4) . . ?
C02I Co03 C029 103.6(4) . . ?
C02I Co03 C02H 117.7(4) . . ?
C01K Co04 Co02 170.8(3) . . ?
C026 Co04 Co02 76.8(3) . . ?
C026 Co04 C01K 96.4(4) . . ?
C02D Co04 Co02 85.0(3) . . ?
C02D Co04 C01K 103.7(4) . . ?
C02D Co04 C026 116.8(4) . . ?
C02G Co04 Co02 80.5(3) . . ?
C02G Co04 C01K 99.1(4) . . ?
C02G Co04 C026 125.9(4) . . ?
C02G Co04 C02D 109.1(4) . . ?
C00X O005 C00P 116.9(6) . . ?
C012 O006 C00Z 117.6(5) . . ?
C00R N007 Co01 116.3(5) . . ?
C01L N007 Co01 126.5(5) 2 . ?
C01L N007 C00R 117.2(6) 2 . ?
C00S N008 Co01 118.8(4) . . ?
C015 N008 Co01 119.8(5) . . ?
C015 N008 C00S 121.4(6) . . ?
C021 O009 C01X 113.4(6) . . ?
C02A O00A C020 112.7(7) . . ?
C00O N00B Co02 126.0(4) . 2 ?
C00W N00B Co02 115.6(5) . 2 ?
C00W N00B C00O 118.3(6) . . ?
C01C N00C Co02 115.9(5) . . ?
C01F N00C Co02 125.1(5) . . ?
C01F N00C C01C 119.0(6) . . ?
C01A N00D Co01 116.9(5) . . ?
C01I N00D Co01 123.4(4) . . ?
C01I N00D C01A 119.6(6) . . ?
C00Q N00E Co02 118.3(5) . . ?
C00T N00E Co02 119.5(5) . . ?
C00T N00E C00Q 122.2(6) . . ?
C00P C00O N00B 121.2(6) . . ?
C01P C00O N00B 117.3(6) . . ?
C01P C00O C00P 121.3(7) . . ?
C00O C00P O005 117.5(6) . . ?
C00V C00P O005 122.9(6) . . ?
C00V C00P C00O 119.6(6) . . ?
C014 C00Q N00E 118.4(7) . . ?
C01C C00Q N00E 110.4(6) . . ?
C01C C00Q C014 131.2(7) . . ?
H00R C00R N007 123.2(4) . . ?
C00S C00R N007 113.5(6) . . ?
C00S C00R H00R 123.2(4) . . ?
C00R C00S N008 109.1(6) . . ?
C010 C00S N008 120.3(6) . . ?
C010 C00S C00R 130.5(6) . . ?
C00W C00T N00E 109.1(6) 2 . ?
C017 C00T N00E 120.2(7) . . ?
C017 C00T C00W 130.7(7) . 2 ?
C011 C00U C00V 109.9(6) . . ?
C01R C00U C00V 110.4(6) . . ?
C01R C00U C011 111.7(6) . . ?
C02B C00U C00V 107.8(6) . . ?
C02B C00U C011 107.4(6) . . ?
C02B C00U C01R 109.5(6) . . ?
C00U C00V C00P 120.6(6) . . ?
C01Y C00V C00P 118.7(6) . . ?
C01Y C00V C00U 120.5(6) . . ?
C00T C00W N00B 114.1(6) 2 . ?
H00W C00W N00B 123.0(4) . . ?
H00W C00W C00T 123.0(4) . 2 ?
C011 C00X O005 123.9(6) . . ?
C01F C00X O005 115.8(7) . . ?
C01F C00X C011 120.2(6) . . ?
C01G C00Y C018 110.8(6) . . ?
C01Z C00Y C018 111.1(6) . . ?
C01Z C00Y C01G 109.0(6) . . ?
C024 C00Y C018 108.3(6) . . ?
C024 C00Y C01G 108.7(6) . . ?
C024 C00Y C01Z 108.9(6) . . ?
C01G C00Z O006 122.9(6) . . ?
C01I C00Z O006 117.1(6) . . ?
C01I C00Z C01G 119.9(7) . . ?
H010 C010 C00S 120.8(4) . . ?
C01D C010 C00S 118.4(7) . . ?
C01D C010 H010 120.8(5) . . ?
C00X C011 C00U 120.3(6) . . ?
C01O C011 C00U 121.5(7) . . ?
C01O C011 C00X 118.2(7) . . ?
C018 C012 O006 124.2(6) . . ?
C01L C012 O006 116.1(6) . . ?
C01L C012 C018 119.7(7) . . ?
C015 C013 H013 120.7(4) . . ?
C01D C013 H013 120.7(4) . . ?
C01D C013 C015 118.6(6) . . ?
H014 C014 C00Q 120.0(4) . . ?
C016 C014 C00Q 120.0(7) . . ?
C016 C014 H014 120.0(4) . . ?
C013 C015 N008 119.8(6) . . ?
C01A C015 N008 108.6(6) . . ?
C01A C015 C013 131.6(6) . . ?
H016 C016 C014 119.8(4) . . ?
C017 C016 C014 120.5(7) . . ?
C017 C016 H016 119.8(4) . . ?
C016 C017 C00T 118.6(7) . . ?
H017 C017 C00T 120.7(4) . . ?
H017 C017 C016 120.7(4) . . ?
C012 C018 C00Y 119.4(6) . . ?
C01H C018 C00Y 121.7(6) . . ?
C01H C018 C012 118.6(7) . . ?
C015 C01A N00D 114.4(6) . . ?
H01A C01A N00D 122.8(4) . . ?
H01A C01A C015 122.8(4) . . ?
C01O C01B C01N 117.1(7) . . ?
C02K C01B C01N 122.4(7) . . ?
C02K C01B C01O 120.5(8) . . ?
C00Q C01C N00C 113.9(7) . . ?
H01g C01C N00C 123.1(4) . . ?
H01g C01C C00Q 123.1(4) . . ?
C013 C01D C010 121.2(7) . . ?
H01D C01D C010 119.4(5) . . ?
H01D C01D C013 119.4(4) . . ?
C01L C01E H01E 119.3(4) . . ?
C01M C01E H01E 119.3(4) . . ?
C01M C01E C01L 121.5(7) . . ?
C00X C01F N00C 120.4(6) . . ?
C01N C01F N00C 119.8(7) . . ?
C01N C01F C00X 119.7(7) . . ?
C00Z C01G C00Y 120.0(7) . . ?
C01V C01G C00Y 121.7(6) . . ?
C01V C01G C00Z 117.9(7) . . ?
H01H C01H C018 118.4(4) . . ?
C01M C01H C018 123.2(7) . . ?
C01M C01H H01H 118.4(4) . . ?
C00Z C01I N00D 120.9(6) . . ?
C01J C01I N00D 118.2(6) . . ?
C01J C01I C00Z 120.9(6) . . ?
H01J C01J C01I 119.5(4) . . ?
C01T C01J C01I 121.0(7) . . ?
C01T C01J H01J 119.5(4) . . ?
O00F C01K Co04 177.1(9) . . ?
C012 C01L N007 120.3(7) . 2 ?
C01E C01L N007 119.5(7) . 2 ?
C01E C01L C012 120.0(7) . . ?
C01H C01M C01E 117.0(7) . . ?
C01Q C01M C01E 122.0(7) . . ?
C01Q C01M C01H 121.0(6) . . ?
C01F C01N C01B 121.3(7) . . ?
H01N C01N C01B 119.4(4) . . ?
H01N C01N C01F 119.4(5) . . ?
C01B C01O C011 123.4(8) . . ?
H01O C01O C011 118.3(5) . . ?
H01O C01O C01B 118.3(5) . . ?
H01P C01P C00O 120.0(4) . . ?
C01U C01P C00O 120.0(6) . . ?
C01U C01P H01P 120.0(4) . . ?
C02M C01Q C01M 112.9(7) . . ?
C02Q C01Q C01M 108.6(7) . . ?
C02Q C01Q C02M 106.7(9) . . ?
C02T C01Q C01M 106.6(7) . . ?
C02T C01Q C02M 112.0(9) . . ?
C02T C01Q C02Q 109.9(8) . . ?
H01i C01R C00U 109.5 . . ?
H01k C01R C00U 109.5 . . ?
H01k C01R H01i 109.5 . . ?
H01l C01R C00U 109.5 . . ?
H01l C01R H01i 109.5 . . ?
H01l C01R H01k 109.5 . . ?
O00K C01S Co02 176.0(7) . . ?
C01V C01T C01J 116.7(7) . . ?
C025 C01T C01J 122.0(7) . . ?
C025 C01T C01V 121.2(7) . . ?
C01W C01U C01P 120.1(6) . . ?
C01Y C01U C01P 118.0(7) . . ?
C01Y C01U C01W 121.9(7) . . ?
C01T C01V C01G 123.5(7) . . ?
H01V C01V C01G 118.3(4) . . ?
H01V C01V C01T 118.3(4) . . ?
C02C C01W C01U 106.4(7) . . ?
C02F C01W C01U 112.0(7) . . ?
C02F C01W C02C 109.9(7) . . ?
C02J C01W C01U 111.6(6) . . ?
C02J C01W C02C 109.8(8) . . ?
C02J C01W C02F 107.1(7) . . ?
H01m C01X O009 109.8(4) . . ?
H01q C01X O009 109.8(4) . . ?
H01q C01X H01m 108.2 . . ?
C027 C01X O009 109.6(7) . . ?
C027 C01X H01m 109.8(5) . . ?
C027 C01X H01q 109.8(5) . . ?
C01U C01Y C00V 122.3(7) . . ?
H01Y C01Y C00V 118.9(4) . . ?
H01Y C01Y C01U 118.9(4) . . ?
H01b C01Z C00Y 109.5 . . ?
H01c C01Z C00Y 109.5 . . ?
H01c C01Z H01b 109.5 . . ?
H01f C01Z C00Y 109.5 . . ?
H01f C01Z H01b 109.5 . . ?
H01f C01Z H01c 109.5 . . ?
H6aa C020 O00A 110.2(4) . . ?
H C020 O00A 110.2(4) . . ?
H C020 H6aa 108.5 . . ?
C022 C020 O00A 107.5(7) . . ?
C022 C020 H6aa 110.2(5) . . ?
C022 C020 H 110.2(5) . . ?
H3aa C021 O009 109.8(4) . . ?
Ha C021 O009 109.8(4) . . ?
Ha C021 H3aa 108.2 . . ?
C02E C021 O009 109.6(7) . . ?
C02E C021 H3aa 109.8(5) . . ?
C02E C021 Ha 109.8(6) . . ?
H7aa C022 C020 109.5 . . ?
Hb C022 C020 109.5 . . ?
Hb C022 H7aa 109.5 . . ?
Hc C022 C020 109.5 . . ?
Hc C022 H7aa 109.5 . . ?
Hc C022 Hb 109.5 . . ?
O00G C023 Co01 176.5(8) . . ?
H02a C024 C00Y 109.5 . . ?
H02b C024 C00Y 109.5 . . ?
H02b C024 H02a 109.5 . . ?
H02c C024 C00Y 109.5 . . ?
H02c C024 H02a 109.5 . . ?
H02c C024 H02b 109.5 . . ?
C02L C025 C01T 109.4(7) . . ?
C02O C025 C01T 112.9(7) . . ?
C02O C025 C02L 108.8(9) . . ?
C02S C025 C01T 110.0(9) . . ?
C02S C025 C02L 108.1(10) . . ?
C02S C025 C02O 107.6(9) . . ?
O00L C026 Co04 172.5(7) . . ?
H4aa C027 C01X 109.5 . . ?
Hd C027 C01X 109.5 . . ?
Hd C027 H4aa 109.5 . . ?
He C027 C01X 109.5 . . ?
He C027 H4aa 109.5 . . ?
He C027 Hd 109.5 . . ?
O00H C028 Co03 174.4(7) . . ?
O019 C029 Co03 178.5(8) . . ?
H8aa C02A O00A 110.1(4) . . ?
Hf C02A O00A 110.1(5) . . ?
Hf C02A H8aa 108.4 . . ?
C02N C02A O00A 107.9(8) . . ?
C02N C02A H8aa 110.1(6) . . ?
C02N C02A Hf 110.1(6) . . ?
H02v C02B C00U 109.5 . . ?
H02w C02B C00U 109.5 . . ?
H02w C02B H02v 109.5 . . ?
H02x C02B C00U 109.5 . . ?
H02x C02B H02v 109.5 . . ?
H02x C02B H02w 109.5 . . ?
H02y C02C C01W 109.5 . . ?
Hg C02C C01W 109.5 . . ?
Hg C02C H02y 109.5 . . ?
Hh C02C C01W 109.5 . . ?
Hh C02C H02y 109.5 . . ?
Hh C02C Hg 109.5 . . ?
O00I C02D Co04 177.6(7) . . ?
H5aa C02E C021 109.5 . . ?
Hi C02E C021 109.5 . . ?
Hi C02E H5aa 109.5 . . ?
Hj C02E C021 109.5 . . ?
Hj C02E H5aa 109.5 . . ?
Hj C02E Hi 109.5 . . ?
H02z C02F C01W 109.5 . . ?
Hk C02F C01W 109.5 . . ?
Hk C02F H02z 109.5 . . ?
Hl C02F C01W 109.5 . . ?
Hl C02F H02z 109.5 . . ?
Hl C02F Hk 109.5 . . ?
O00M C02G Co04 175.3(7) . . ?
O00N C02H Co03 174.2(9) . . ?
O00J C02I Co03 175.7(8) . . ?
H02 C02J C01W 109.5 . . ?
Hm C02J C01W 109.5 . . ?
Hm C02J H02 109.5 . . ?
Hn C02J C01W 109.5 . . ?
Hn C02J H02 109.5 . . ?
Hn C02J Hm 109.5 . . ?
C02P C02K C01B 112.5(8) . . ?
C02R C02K C01B 108.6(8) . . ?
C02R C02K C02P 107.2(8) . . ?
C02U C02K C01B 109.8(8) . . ?
C02U C02K C02P 109.6(8) . . ?
C02U C02K C02R 109.0(9) . . ?
H02d C02L C025 109.5 . . ?
H02e C02L C025 109.5 . . ?
H02e C02L H02d 109.5 . . ?
H02f C02L C025 109.5 . . ?
H02f C02L H02d 109.5 . . ?
H02f C02L H02e 109.5 . . ?
H02g C02M C01Q 109.5 . . ?
H02h C02M C01Q 109.5 . . ?
H02h C02M H02g 109.5 . . ?
H02i C02M C01Q 109.5 . . ?
H02i C02M H02g 109.5 . . ?
H02i C02M H02h 109.5 . . ?
H9aa C02N C02A 109.5 . . ?
Ho C02N C02A 109.5 . . ?
Ho C02N H9aa 109.5 . . ?
Hp C02N C02A 109.5 . . ?
Hp C02N H9aa 109.5 . . ?
Hp C02N Ho 109.5 . . ?
H02j C02O C025 109.5 . . ?
H02k C02O C025 109.5 . . ?
H02k C02O H02j 109.5 . . ?
H02l C02O C025 109.5 . . ?
H02l C02O H02j 109.5 . . ?
H02l C02O H02k 109.5 . . ?
H0aa C02P C02K 109.5 . . ?
Hq C02P C02K 109.5 . . ?
Hq C02P H0aa 109.5 . . ?
Hr C02P C02K 109.5 . . ?
Hr C02P H0aa 109.5 . . ?
Hr C02P Hq 109.5 . . ?
H02m C02Q C01Q 109.5 . . ?
H02n C02Q C01Q 109.5 . . ?
H02n C02Q H02m 109.5 . . ?
H02o C02Q C01Q 109.5 . . ?
H02o C02Q H02m 109.5 . . ?
H02o C02Q H02n 109.5 . . ?
H1aa C02R C02K 109.5 . . ?
Hs C02R C02K 109.5 . . ?
Hs C02R H1aa 109.5 . . ?
Ht C02R C02K 109.5 . . ?
Ht C02R H1aa 109.5 . . ?
Ht C02R Hs 109.5 . . ?
H02p C02S C025 109.5 . . ?
H02q C02S C025 109.5 . . ?
H02q C02S H02p 109.5 . . ?
H02r C02S C025 109.5 . . ?
H02r C02S H02p 109.5 . . ?
H02r C02S H02q 109.5 . . ?
H02s C02T C01Q 109.5 . . ?
H02t C02T C01Q 109.5 . . ?
H02t C02T H02s 109.5 . . ?
H02u C02T C01Q 109.5 . . ?
H02u C02T H02s 109.5 . . ?
H02u C02T H02t 109.5 . . ?
H2aa C02U C02K 109.5 . . ?
Hu C02U C02K 109.5 . . ?
Hu C02U H2aa 109.5 . . ?
Hv C02U C02K 109.5 . . ?
Hv C02U H2aa 109.5 . . ?
Hv C02U Hu 109.5 . . ?

_olex2_submission_original_sample_id sg753
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C01B C02P 1 1
C01B C02R 1 1
C01B C02U 1 1
C02K C01B 1 2
C02K C02P 1 2
C02K C02R 1 2
C02K C02U 1 2
C02P C02R 1 1
C02P C02U 1 1
C02R C02U 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.4992 0.0232 0.0406
2 0.0200 1.5307 0.0127 0.0164

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N00C 0.0050
N00E 0.0050

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C00Z C01G 0.0050
C00Z C01I 0.0050
C01B C02K 0.0050
C01G C01V 0.0050
C01I C01J 0.0050
C01J C01T 0.0050
C01T C01V 0.0050
C02K C02P 0.0050
C02K C02R 0.0050
C02K C02U 0.0050

####################################################################### 
# 
# 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_sg783
_database_code_depnum_ccdc_archive 'CCDC 1862097'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H54 Co N6, C4 Co O4, 2(C4 H8 O), C3.92 O'
_chemical_formula_sum            'C65.922 H70 Co2 N6 O7'
_chemical_formula_weight         1176.25
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.9171(10)
_cell_length_b                   16.0470(8)
_cell_length_c                   18.9243(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.304(3)
_cell_angle_gamma                90
_cell_volume                     5968.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.64
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.3088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2473.9219
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100311
_diffrn_reflns_theta_full        27.2430
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.64
_diffrn_ambient_temperature      100.1
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9224
_reflns_number_total             13292
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.6943
_refine_diff_density_min         -0.8525
_refine_diff_density_rms         0.1330
_refine_ls_d_res_high            0.7763
_refine_ls_d_res_low             12.4304
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.0506
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+11.8031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1668
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-O7
 1.4 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C62(H62a,H62b), C61(H61a,H61b), C59(H59a,H59b), C60(H60a,H60b), C57(H57a,
 H57b), C56(H56a,H56b), C58(H58a,H58b), C55(H55a,H55b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C21(H21), C19(H19), C4(H4), C5(H5), C6(H6), C10(H10),
 C12(H12), C36(H36), C38(H38), C27(H27), C30(H30), C29(H29), C28(H28), C32(H32),
  C45(H45), C47(H47)
3.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C25(H25a,H25b,H25c), C24(H24a,H24b,H24c), C14(H14a,H14b,
 H14c), C16(H16a,H16b,H16c), C15(H15a,H15b,H15c), C40(H40a,H40b,H40c), C41(H41a,
 H41b,H41c), C35(H35a,H35b,H35c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c),
 C44(H44a,H44b,H44c)
;
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_refinement_flags_posn
_atom_site_disorder_group
Co1 Co 0.25949(2) 0.08454(3) 0.23400(2) 0.01497(11) Uani 1.000000 . .
Co2 Co 0.77420(3) 0.07378(3) 0.22266(3) 0.02760(14) Uani 1.000000 . .
N1 N 0.32242(14) 0.05583(16) 0.16682(13) 0.0179(6) Uani 1.000000 . .
N4 N 0.29790(13) 0.00608(16) 0.31328(13) 0.0172(5) Uani 1.000000 . .
O1 O 0.78273(15) -0.07877(16) 0.14096(14) 0.0375(7) Uani 1.000000 . .
O2 O 0.76082(15) 0.21535(17) 0.12518(15) 0.0418(7) Uani 1.000000 . .
O5 O 0.59213(18) 0.9212(2) 0.01477(18) 0.0605(10) Uani 1.000000 . .
N3 N 0.20385(13) 0.14952(17) 0.28928(14) 0.0186(6) Uani 1.000000 . .
N2 N 0.27382(13) 0.18702(16) 0.19936(13) 0.0171(5) Uani 1.000000 . .
C33 C 0.33680(16) 0.02156(19) 0.38329(16) 0.0176(6) Uani 1.000000 . .
N5 N 0.20368(13) -0.01863(16) 0.20245(13) 0.0178(6) Uani 1.000000 . .
O3 O 0.90399(17) 0.0937(2) 0.31756(16) 0.0515(8) Uani 1.000000 . .
O4 O 0.66121(18) 0.0585(2) 0.30231(19) 0.0580(9) Uani 1.000000 . .
C53 C 0.7655(2) 0.1594(2) 0.16412(19) 0.0295(8) Uani 1.000000 . .
C66 C 0.5134(3) 0.7817(4) 0.8991(4) 0.0738(16) Uiso 1.000000 . .
O7 O 0.4812(3) 0.7923(4) 0.8240(4) 0.139(2) Uiso 1.000000 D .
O6 O 0.0646(2) 0.1861(3) 0.7946(2) 0.0888(14) Uani 1.000000 . .
C62 C 0.0039(3) 0.2215(4) 0.7998(3) 0.0611(14) Uani 1.000000 . .
H62a H -0.0189(3) 0.1903(4) 0.8343(3) 0.0733(17) Uiso 1.000000 R .
H62b H 0.0105(3) 0.2798(4) 0.8165(3) 0.0733(17) Uiso 1.000000 R .
C61 C -0.0386(3) 0.2190(5) 0.7262(3) 0.090(2) Uani 1.000000 . .
H61a H -0.0844(3) 0.1960(5) 0.7282(3) 0.107(3) Uiso 1.000000 R .
H61b H -0.0436(3) 0.2754(5) 0.7047(3) 0.107(3) Uiso 1.000000 R .
C59 C 0.0576(3) 0.1340(3) 0.7342(3) 0.0522(12) Uani 1.000000 . .
H59a H 0.0996(3) 0.1357(3) 0.7126(3) 0.0626(14) Uiso 1.000000 R .
H59b H 0.0500(3) 0.0758(3) 0.7484(3) 0.0626(14) Uiso 1.000000 R .
C60 C 0.0010(4) 0.1620(5) 0.6834(3) 0.099(3) Uani 1.000000 . .
H60a H -0.0274(4) 0.1143(5) 0.6633(3) 0.118(3) Uiso 1.000000 R .
H60b H 0.0166(4) 0.1928(5) 0.6438(3) 0.118(3) Uiso 1.000000 R .
C2 C 0.20223(18) 0.2296(2) 0.27478(17) 0.0225(7) Uani 1.000000 . .
H2 H 0.17633(18) 0.2679(2) 0.29761(17) 0.0270(9) Uiso 1.000000 R .
C7 C 0.24176(17) 0.2549(2) 0.22273(17) 0.0212(7) Uani 1.000000 . .
C3 C 0.31871(16) 0.1979(2) 0.15219(16) 0.0187(7) Uani 1.000000 . .
C1 C 0.34388(17) 0.1197(2) 0.13365(16) 0.0204(7) Uani 1.000000 . .
H1 H 0.37397(17) 0.1140(2) 0.09978(16) 0.0245(8) Uiso 1.000000 R .
C17 C 0.33649(17) -0.0261(2) 0.14044(16) 0.0197(7) Uani 1.000000 . .
C22 C 0.29581(18) -0.0539(2) 0.07750(17) 0.0232(7) Uani 1.000000 . .
C21 C 0.3026(2) -0.1362(2) 0.05664(19) 0.0311(8) Uani 1.000000 . .
H21 H 0.2741(2) -0.1563(2) 0.01504(19) 0.0374(10) Uiso 1.000000 R .
C20 C 0.3496(2) -0.1894(2) 0.0946(2) 0.0346(9) Uani 1.000000 . .
C23 C 0.3529(3) -0.2803(3) 0.0749(3) 0.0580(14) Uani 1.000000 . .
H23a H 0.3272(15) -0.3135(4) 0.1048(13) 0.087(2) Uiso 1.000000 GR .
H23b H 0.3333(16) -0.2878(4) 0.0244(6) 0.087(2) Uiso 1.000000 GR .
H23c H 0.4005(3) -0.2987(6) 0.0827(18) 0.087(2) Uiso 1.000000 GR .
C19 C 0.3930(2) -0.1576(2) 0.15306(19) 0.0303(8) Uani 1.000000 . .
H19 H 0.4277(2) -0.1925(2) 0.17762(19) 0.0363(10) Uiso 1.000000 R .
C18 C 0.38746(18) -0.0763(2) 0.17688(17) 0.0237(7) Uani 1.000000 . .
C25 C 0.43851(18) -0.0451(2) 0.23876(18) 0.0271(8) Uani 1.000000 . .
H25a H 0.4573(9) 0.0082(8) 0.2258(5) 0.0407(12) Uiso 1.000000 GR .
H25b H 0.4161(3) -0.0372(15) 0.2807(4) 0.0407(12) Uiso 1.000000 GR .
H25c H 0.4753(7) -0.0858(7) 0.2500(9) 0.0407(12) Uiso 1.000000 GR .
C24 C 0.24730(19) 0.0030(2) 0.03080(18) 0.0277(8) Uani 1.000000 . .
H24a H 0.2285(10) 0.0438(10) 0.0608(2) 0.0415(12) Uiso 1.000000 GR .
H24b H 0.2717(3) 0.0323(12) -0.0028(9) 0.0415(12) Uiso 1.000000 GR .
H24c H 0.2102(7) -0.0299(3) 0.0040(10) 0.0415(12) Uiso 1.000000 GR .
C4 C 0.33214(18) 0.2771(2) 0.12841(17) 0.0242(7) Uani 1.000000 . .
H4 H 0.36358(18) 0.2842(2) 0.09612(17) 0.0291(9) Uiso 1.000000 R .
C5 C 0.2997(2) 0.3454(2) 0.15179(18) 0.0280(8) Uani 1.000000 . .
H5 H 0.3088(2) 0.3996(2) 0.13563(18) 0.0336(10) Uiso 1.000000 R .
C6 C 0.2540(2) 0.3345(2) 0.19883(18) 0.0276(8) Uani 1.000000 . .
H6 H 0.2311(2) 0.3811(2) 0.21469(18) 0.0331(9) Uiso 1.000000 R .
C8 C 0.17526(16) 0.12518(19) 0.35171(16) 0.0178(6) Uani 1.000000 . .
C9 C 0.11405(17) 0.0818(2) 0.34620(17) 0.0227(7) Uani 1.000000 . .
C10 C 0.08972(19) 0.0598(2) 0.40830(18) 0.0265(8) Uani 1.000000 . .
H10 H 0.04793(19) 0.0304(2) 0.40444(18) 0.0318(9) Uiso 1.000000 R .
C11 C 0.12433(18) 0.0794(2) 0.47572(17) 0.0228(7) Uani 1.000000 . .
C12 C 0.18404(18) 0.1247(2) 0.47950(17) 0.0224(7) Uani 1.000000 . .
H12 H 0.20829(18) 0.1391(2) 0.52530(17) 0.0269(9) Uiso 1.000000 R .
C13 C 0.20980(17) 0.1499(2) 0.41920(17) 0.0198(7) Uani 1.000000 . .
C14 C 0.27177(18) 0.2051(2) 0.42838(18) 0.0258(8) Uani 1.000000 . .
H14a H 0.2580(2) 0.2632(3) 0.4332(13) 0.0386(11) Uiso 1.000000 GR .
H14b H 0.3030(6) 0.1884(10) 0.4715(7) 0.0386(11) Uiso 1.000000 GR .
H14c H 0.2946(7) 0.1997(11) 0.3865(6) 0.0386(11) Uiso 1.000000 GR .
C16 C 0.0973(2) 0.0564(2) 0.54299(19) 0.0334(9) Uani 1.000000 . .
H16a H 0.0542(7) 0.0262(14) 0.5304(2) 0.0501(13) Uiso 1.000000 GR .
H16b H 0.1304(6) 0.0208(13) 0.5730(7) 0.0501(13) Uiso 1.000000 GR .
H16c H 0.0897(13) 0.1071(3) 0.5694(7) 0.0501(13) Uiso 1.000000 GR .
C15 C 0.07173(19) 0.0620(3) 0.27479(19) 0.0379(10) Uani 1.000000 . .
H15a H 0.0763(11) 0.1071(9) 0.2409(5) 0.0569(15) Uiso 1.000000 GR .
H15b H 0.0875(10) 0.0096(9) 0.2565(7) 0.0569(15) Uiso 1.000000 GR .
H15c H 0.0239(3) 0.0565(18) 0.2805(3) 0.0569(15) Uiso 1.000000 GR .
C34 C 0.31617(17) -0.01762(19) 0.44276(16) 0.0195(7) Uani 1.000000 . .
C36 C 0.35528(18) -0.0043(2) 0.51007(17) 0.0226(7) Uani 1.000000 . .
H36 H 0.34203(18) -0.0306(2) 0.55063(17) 0.0271(9) Uiso 1.000000 R .
C37 C 0.41261(18) 0.0458(2) 0.51981(17) 0.0241(7) Uani 1.000000 . .
C38 C 0.42946(17) 0.0861(2) 0.46054(18) 0.0240(7) Uani 1.000000 . .
H38 H 0.46823(17) 0.1214(2) 0.46678(18) 0.0287(9) Uiso 1.000000 R .
C39 C 0.39212(16) 0.0772(2) 0.39199(17) 0.0201(7) Uani 1.000000 . .
C40 C 0.41307(18) 0.1291(2) 0.33324(18) 0.0250(7) Uani 1.000000 . .
H40a H 0.4009(11) 0.1874(3) 0.3397(7) 0.0375(11) Uiso 1.000000 GR .
H40b H 0.4624(2) 0.1245(12) 0.3348(8) 0.0375(11) Uiso 1.000000 GR .
H40c H 0.3896(9) 0.1091(10) 0.28681(19) 0.0375(11) Uiso 1.000000 GR .
C41 C 0.4546(2) 0.0564(3) 0.59323(19) 0.0325(9) Uani 1.000000 . .
H41a H 0.4433(10) 0.1096(8) 0.6137(6) 0.0487(13) Uiso 1.000000 GR .
H41b H 0.4447(10) 0.0107(9) 0.6243(4) 0.0487(13) Uiso 1.000000 GR .
H41c H 0.5031(2) 0.0556(17) 0.5892(3) 0.0487(13) Uiso 1.000000 GR .
C35 C 0.25197(18) -0.0686(2) 0.43912(18) 0.0249(7) Uani 1.000000 . .
H35a H 0.2164(4) -0.0451(9) 0.4027(9) 0.0373(11) Uiso 1.000000 GR .
H35b H 0.2611(4) -0.1263(4) 0.4265(13) 0.0373(11) Uiso 1.000000 GR .
H35c H 0.2367(7) -0.0676(12) 0.4858(4) 0.0373(11) Uiso 1.000000 GR .
C27 C 0.28505(17) -0.07054(19) 0.29620(16) 0.0187(7) Uani 1.000000 . .
H27 H 0.30795(17) -0.11455(19) 0.32380(16) 0.0224(8) Uiso 1.000000 R .
C26 C 0.23434(17) -0.0879(2) 0.23328(16) 0.0185(6) Uani 1.000000 . .
C31 C 0.15205(16) -0.0290(2) 0.14755(16) 0.0175(6) Uani 1.000000 . .
C30 C 0.13091(18) -0.1076(2) 0.12246(17) 0.0235(7) Uani 1.000000 . .
H30 H 0.09387(18) -0.1132(2) 0.08426(17) 0.0282(9) Uiso 1.000000 R .
C29 C 0.16395(19) -0.1775(2) 0.15328(18) 0.0262(8) Uani 1.000000 . .
H29 H 0.15080(19) -0.2315(2) 0.13577(18) 0.0315(9) Uiso 1.000000 R .
C28 C 0.21636(18) -0.1675(2) 0.20990(17) 0.0233(7) Uani 1.000000 . .
H28 H 0.23966(18) -0.2146(2) 0.23239(17) 0.0279(9) Uiso 1.000000 R .
C32 C 0.11627(16) 0.0470(2) 0.11806(16) 0.0185(7) Uani 1.000000 . .
H32 H 0.13399(16) 0.1003(2) 0.13276(16) 0.0223(8) Uiso 1.000000 R .
N6 N 0.06212(14) 0.04113(17) 0.07329(14) 0.0208(6) Uani 1.000000 . .
C42 C 0.02410(17) 0.1140(2) 0.05120(16) 0.0202(7) Uani 1.000000 . .
C43 C 0.04801(18) 0.1775(2) 0.01123(17) 0.0238(7) Uani 1.000000 . .
C45 C 0.0052(2) 0.2453(2) -0.00853(18) 0.0285(8) Uani 1.000000 . .
H45 H 0.0203(2) 0.2883(2) -0.03664(18) 0.0343(10) Uiso 1.000000 R .
C46 C -0.0584(2) 0.2521(2) 0.01132(18) 0.0294(8) Uani 1.000000 . .
C47 C -0.08124(19) 0.1872(2) 0.04966(17) 0.0283(8) Uani 1.000000 . .
H47 H -0.12519(19) 0.1907(2) 0.06287(17) 0.0339(10) Uiso 1.000000 R .
C48 C -0.04157(17) 0.1174(2) 0.06922(17) 0.0228(7) Uani 1.000000 . .
C49 C -0.06705(19) 0.0468(3) 0.10962(19) 0.0318(9) Uani 1.000000 . .
H49a H -0.0427(9) 0.0465(10) 0.1589(4) 0.0477(13) Uiso 1.000000 GR .
H49b H -0.1159(3) 0.0539(9) 0.1100(12) 0.0477(13) Uiso 1.000000 GR .
H49c H -0.0592(12) -0.0061(3) 0.0863(8) 0.0477(13) Uiso 1.000000 GR .
C50 C -0.1024(2) 0.3284(3) -0.0074(2) 0.0445(11) Uani 1.000000 . .
H50a H -0.0962(12) 0.3671(9) 0.0332(6) 0.0667(17) Uiso 1.000000 GR .
H50b H -0.0892(10) 0.3559(11) -0.0493(10) 0.0667(17) Uiso 1.000000 GR .
H50c H -0.1503(3) 0.3117(3) -0.0183(16) 0.0667(17) Uiso 1.000000 GR .
C44 C 0.11673(19) 0.1729(2) -0.0123(2) 0.0306(8) Uani 1.000000 . .
H44a H 0.1171(5) 0.2090(12) -0.0540(9) 0.0460(12) Uiso 1.000000 GR .
H44b H 0.1519(2) 0.1914(15) 0.0269(5) 0.0460(12) Uiso 1.000000 GR .
H44c H 0.1259(6) 0.1153(4) -0.0250(13) 0.0460(12) Uiso 1.000000 GR .
C52 C 0.77848(19) -0.0184(2) 0.17271(18) 0.0276(8) Uani 1.000000 . .
C68 C 0.4068(3) 0.7653(4) 0.8203(4) 0.0835(19) Uiso 1.000000 D .
C54 C 0.8524(2) 0.0858(2) 0.2809(2) 0.0342(9) Uani 1.000000 . .
C51 C 0.7060(2) 0.0653(2) 0.2710(2) 0.0386(10) Uani 1.000000 . .
C57 C 0.5802(4) 0.8885(4) 0.1304(3) 0.0803(19) Uani 1.000000 . .
H57a H 0.6161(4) 0.8816(4) 0.1726(3) 0.096(2) Uiso 1.000000 R .
H57b H 0.5396(4) 0.8562(4) 0.1382(3) 0.096(2) Uiso 1.000000 R .
C56 C 0.5625(3) 0.9794(3) 0.1179(3) 0.0559(13) Uani 1.000000 . .
H56a H 0.5126(3) 0.9882(3) 0.1108(3) 0.0671(16) Uiso 1.000000 R .
H56b H 0.5842(3) 1.0142(3) 0.1585(3) 0.0671(16) Uiso 1.000000 R .
C58 C 0.5909(3) 0.9985(3) 0.0510(3) 0.0523(12) Uani 1.000000 . .
H58a H 0.6374(3) 1.0219(3) 0.0628(3) 0.0628(15) Uiso 1.000000 R .
H58b H 0.5617(3) 1.0392(3) 0.0209(3) 0.0628(15) Uiso 1.000000 R .
C55 C 0.6033(5) 0.8619(5) 0.0679(4) 0.111(3) Uani 1.000000 . .
H55a H 0.5795(5) 0.8098(5) 0.0506(4) 0.133(4) Uiso 1.000000 R .
H55b H 0.6526(5) 0.8497(5) 0.0790(4) 0.133(4) Uiso 1.000000 R .
C69 C 0.4693(5) 0.7824(6) 0.9402(5) 0.108(4) Uiso 0.92(2) . 1
C71 C 0.4051(6) 0.7413(7) 0.8977(6) 0.150(4) Uiso 1.000000 . 1


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 1.978(3) . ?
Co1 N4 2.012(3) . ?
Co1 N3 1.945(3) . ?
Co1 N2 1.810(3) . ?
Co1 N5 2.029(3) . ?
Co2 C53 1.756(4) . ?
Co2 C52 1.765(4) . ?
Co2 C54 1.766(4) . ?
Co2 C51 1.761(4) . ?
N1 C1 1.309(4) . ?
N1 C17 1.450(4) . ?
N4 C33 1.444(4) . ?
N4 C27 1.286(4) . ?
O1 C52 1.150(4) . ?
O2 C53 1.155(4) . ?
O5 C58 1.419(6) . ?
O5 C55 1.376(7) . ?
N3 C2 1.313(4) . ?
N3 C8 1.446(4) . ?
N2 C7 1.371(4) . ?
N2 C3 1.373(4) . ?
C33 C34 1.407(4) . ?
C33 C39 1.407(5) . ?
N5 C26 1.355(4) . ?
N5 C31 1.349(4) . ?
O3 C54 1.151(5) . ?
O4 C51 1.154(5) . ?
C66 O7 1.472(8) . ?
C66 C69 1.263(10) . ?
O7 C68 1.534(8) . ?
O6 C62 1.352(6) . ?
O6 C59 1.405(6) . ?
C62 H62a 0.9900 . ?
C62 H62b 0.9900 . ?
C62 C61 1.510(7) . ?
C61 H61a 0.9900 . ?
C61 H61b 0.9900 . ?
C61 C60 1.523(8) . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C59 C60 1.431(7) . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?
C2 H2 0.9500 . ?
C2 C7 1.416(5) . ?
C7 C6 1.390(5) . ?
C3 C1 1.417(5) . ?
C3 C4 1.388(5) . ?
C1 H1 0.9500 . ?
C17 C22 1.401(4) . ?
C17 C18 1.389(5) . ?
C22 C21 1.391(5) . ?
C22 C24 1.508(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(6) . ?
C20 C23 1.511(5) . ?
C20 C19 1.386(5) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.390(5) . ?
C18 C25 1.507(5) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.393(5) . ?
C8 C13 1.406(4) . ?
C9 C10 1.387(5) . ?
C9 C15 1.507(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 C12 1.386(5) . ?
C11 C16 1.506(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 C14 1.506(5) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C34 C36 1.398(4) . ?
C34 C35 1.510(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C37 C38 1.382(5) . ?
C37 C41 1.511(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(4) . ?
C39 C40 1.501(5) . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.458(4) . ?
C26 C28 1.379(4) . ?
C31 C30 1.388(4) . ?
C31 C32 1.476(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(5) . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C32 N6 1.263(4) . ?
N6 C42 1.418(4) . ?
C42 C43 1.398(5) . ?
C42 C48 1.405(5) . ?
C43 C45 1.395(5) . ?
C43 C44 1.508(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(5) . ?
C46 C47 1.387(5) . ?
C46 C50 1.515(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(5) . ?
C48 C49 1.500(5) . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C68 C71 1.520(12) . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C57 C56 1.510(8) . ?
C57 C55 1.403(8) . ?
C56 H56a 0.9900 . ?
C56 H56b 0.9900 . ?
C56 C58 1.501(6) . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C69 C71 1.543(13) . ?

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
N4 Co1 N1 97.43(11) . . ?
N3 Co1 N1 160.99(11) . . ?
N3 Co1 N4 96.63(11) . . ?
N2 Co1 N1 79.95(11) . . ?
N2 Co1 N4 140.83(11) . . ?
N2 Co1 N3 81.06(11) . . ?
N5 Co1 N1 89.70(11) . . ?
N5 Co1 N4 80.39(10) . . ?
N5 Co1 N3 105.24(11) . . ?
N5 Co1 N2 138.21(11) . . ?
C52 Co2 C53 109.06(16) . . ?
C54 Co2 C53 107.21(18) . . ?
C54 Co2 C52 108.15(18) . . ?
C51 Co2 C53 112.48(18) . . ?
C51 Co2 C52 108.75(17) . . ?
C51 Co2 C54 111.10(19) . . ?
C1 N1 Co1 114.6(2) . . ?
C17 N1 Co1 127.6(2) . . ?
C17 N1 C1 116.6(3) . . ?
C33 N4 Co1 131.2(2) . . ?
C27 N4 Co1 112.0(2) . . ?
C27 N4 C33 116.8(3) . . ?
C55 O5 C58 105.4(4) . . ?
C2 N3 Co1 114.1(2) . . ?
C8 N3 Co1 128.9(2) . . ?
C8 N3 C2 115.8(3) . . ?
C7 N2 Co1 119.7(2) . . ?
C3 N2 Co1 120.6(2) . . ?
C3 N2 C7 119.7(3) . . ?
C34 C33 N4 118.3(3) . . ?
C39 C33 N4 120.7(3) . . ?
C39 C33 C34 120.9(3) . . ?
C26 N5 Co1 110.8(2) . . ?
C31 N5 Co1 129.8(2) . . ?
C31 N5 C26 117.7(3) . . ?
O2 C53 Co2 178.8(3) . . ?
C68 O7 C66 106.1(6) . . ?
C59 O6 C62 109.7(4) . . ?
H62a C62 O6 110.3(3) . . ?
H62b C62 O6 110.3(3) . . ?
H62b C62 H62a 108.5 . . ?
C61 C62 O6 107.2(4) . . ?
C61 C62 H62a 110.3(4) . . ?
C61 C62 H62b 110.3(4) . . ?
H61a C61 C62 110.9(3) . . ?
H61b C61 C62 110.9(4) . . ?
H61b C61 H61a 108.9 . . ?
C60 C61 C62 104.1(4) . . ?
C60 C61 H61a 110.9(5) . . ?
C60 C61 H61b 110.9(4) . . ?
H59a C59 O6 109.9(3) . . ?
H59b C59 O6 109.9(3) . . ?
H59b C59 H59a 108.3 . . ?
C60 C59 O6 108.8(5) . . ?
C60 C59 H59a 109.9(4) . . ?
C60 C59 H59b 109.9(4) . . ?
C59 C60 C61 104.6(4) . . ?
H60a C60 C61 110.8(5) . . ?
H60a C60 C59 110.8(4) . . ?
H60b C60 C61 110.8(4) . . ?
H60b C60 C59 110.8(4) . . ?
H60b C60 H60a 108.9 . . ?
H2 C2 N3 122.33(19) . . ?
C7 C2 N3 115.3(3) . . ?
C7 C2 H2 122.33(19) . . ?
C2 C7 N2 109.7(3) . . ?
C6 C7 N2 120.7(3) . . ?
C6 C7 C2 129.5(3) . . ?
C1 C3 N2 110.0(3) . . ?
C4 C3 N2 120.5(3) . . ?
C4 C3 C1 129.5(3) . . ?
C3 C1 N1 114.7(3) . . ?
H1 C1 N1 122.63(18) . . ?
H1 C1 C3 122.63(18) . . ?
C22 C17 N1 117.7(3) . . ?
C18 C17 N1 121.5(3) . . ?
C18 C17 C22 120.9(3) . . ?
C21 C22 C17 118.3(3) . . ?
C24 C22 C17 122.2(3) . . ?
C24 C22 C21 119.4(3) . . ?
H21 C21 C22 119.1(2) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.1(2) . . ?
C23 C20 C21 121.5(4) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C23 120.4(4) . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H19 C19 C20 118.9(2) . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 118.9(2) . . ?
C19 C18 C17 118.3(3) . . ?
C25 C18 C17 122.7(3) . . ?
C25 C18 C19 119.0(3) . . ?
H25a C25 C18 109.5 . . ?
H25b C25 C18 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C18 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H4 C4 C3 120.1(2) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1(2) . . ?
H5 C5 C4 120.1(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1(2) . . ?
C5 C6 C7 119.5(3) . . ?
H6 C6 C7 120.2(2) . . ?
H6 C6 C5 120.2(2) . . ?
C9 C8 N3 122.0(3) . . ?
C13 C8 N3 117.8(3) . . ?
C13 C8 C9 120.2(3) . . ?
C10 C9 C8 119.0(3) . . ?
C15 C9 C8 121.9(3) . . ?
C15 C9 C10 119.0(3) . . ?
H10 C10 C9 118.9(2) . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9(2) . . ?
C12 C11 C10 117.5(3) . . ?
C16 C11 C10 122.0(3) . . ?
C16 C11 C12 120.4(3) . . ?
H12 C12 C11 118.67(19) . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12 118.7(2) . . ?
C12 C13 C8 118.3(3) . . ?
C14 C13 C8 122.8(3) . . ?
C14 C13 C12 118.8(3) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H16a C16 C11 109.5 . . ?
H16b C16 C11 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C11 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H15a C15 C9 109.5 . . ?
H15b C15 C9 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C9 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C36 C34 C33 118.0(3) . . ?
C35 C34 C33 124.1(3) . . ?
C35 C34 C36 117.8(3) . . ?
H36 C36 C34 118.8(2) . . ?
C37 C36 C34 122.4(3) . . ?
C37 C36 H36 118.80(19) . . ?
C38 C37 C36 117.8(3) . . ?
C41 C37 C36 120.6(3) . . ?
C41 C37 C38 121.5(3) . . ?
H38 C38 C37 118.5(2) . . ?
C39 C38 C37 123.0(3) . . ?
C39 C38 H38 118.5(2) . . ?
C38 C39 C33 117.6(3) . . ?
C40 C39 C33 124.8(3) . . ?
C40 C39 C38 117.5(3) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C37 109.5 . . ?
H41b C41 C37 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C37 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H27 C27 N4 120.93(18) . . ?
C26 C27 N4 118.1(3) . . ?
C26 C27 H27 120.93(18) . . ?
C27 C26 N5 113.5(3) . . ?
C28 C26 N5 123.1(3) . . ?
C28 C26 C27 123.3(3) . . ?
C30 C31 N5 121.8(3) . . ?
C32 C31 N5 116.8(3) . . ?
C32 C31 C30 121.3(3) . . ?
H30 C30 C31 120.14(19) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.14(19) . . ?
H29 C29 C30 120.56(19) . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.6(2) . . ?
C29 C28 C26 118.8(3) . . ?
H28 C28 C26 120.61(19) . . ?
H28 C28 C29 120.6(2) . . ?
H32 C32 C31 119.99(17) . . ?
N6 C32 C31 120.0(3) . . ?
N6 C32 H32 119.99(19) . . ?
C42 N6 C32 119.6(3) . . ?
C43 C42 N6 123.2(3) . . ?
C48 C42 N6 115.7(3) . . ?
C48 C42 C43 121.0(3) . . ?
C45 C43 C42 117.8(3) . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 C45 120.3(3) . . ?
H45 C45 C43 118.8(2) . . ?
C46 C45 C43 122.4(3) . . ?
C46 C45 H45 118.8(2) . . ?
C47 C46 C45 118.4(3) . . ?
C50 C46 C45 121.4(4) . . ?
C50 C46 C47 120.3(4) . . ?
H47 C47 C46 119.1(2) . . ?
C48 C47 C46 121.7(3) . . ?
C48 C47 H47 119.1(2) . . ?
C47 C48 C42 118.6(3) . . ?
C49 C48 C42 120.0(3) . . ?
C49 C48 C47 121.4(3) . . ?
H49a C49 C48 109.5 . . ?
H49b C49 C48 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C48 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 C46 109.5 . . ?
H50b C50 C46 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C46 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H44a C44 C43 109.5 . . ?
H44b C44 C43 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
O1 C52 Co2 178.5(3) . . ?
O3 C54 Co2 178.5(3) . . ?
O4 C51 Co2 178.9(4) . . ?
H57b C57 H57a 108.8 . . ?
C56 C57 H57a 110.7(3) . . ?
C56 C57 H57b 110.7(3) . . ?
C55 C57 H57a 110.7(4) . . ?
C55 C57 H57b 110.7(5) . . ?
C55 C57 C56 105.2(5) . . ?
H56a C56 C57 111.2(3) . . ?
H56b C56 C57 111.2(3) . . ?
H56b C56 H56a 109.2 . . ?
C58 C56 C57 102.6(4) . . ?
C58 C56 H56a 111.2(3) . . ?
C58 C56 H56b 111.2(3) . . ?
C56 C58 O5 105.5(4) . . ?
H58a C58 O5 110.6(3) . . ?
H58a C58 C56 110.6(3) . . ?
H58b C58 O5 110.6(3) . . ?
H58b C58 C56 110.6(3) . . ?
H58b C58 H58a 108.8 . . ?
C57 C55 O5 111.6(5) . . ?
H55a C55 O5 109.3(4) . . ?
H55a C55 C57 109.3(5) . . ?
H55b C55 O5 109.3(4) . . ?
H55b C55 C57 109.3(5) . . ?
H55b C55 H55a 108.0 . . ?

_olex2_submission_original_sample_id sg783
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C68 O7 1 1.4000 0.0200 -0.1338

