# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_mo_20171111-zghy-2_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1811949'
#Added by publCIF



_audit_update_record             
;
2018-11-28 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  ?
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;

;

_chemical_formula_moiety         'C43 H29 Co N7 O3,1.5CH3OH,2H2O'
_chemical_formula_sum            'C44.5 H50 Co N7 O9.5'
_chemical_formula_weight         893.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.148(3)
_cell_length_b                   9.8460(11)
_cell_length_c                   32.580(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.522(5)
_cell_angle_gamma                90
_cell_volume                     7998.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2239
_cell_measurement_temperature    205
_cell_measurement_theta_max      19.464
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0698 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.8788. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         1.311
_diffrn_ambient_temperature      205.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4622
_reflns_number_total             7428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.3020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C26-C27
 1.48 with sigma of 0.02
 O1-C26 \\sim O2-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C37(H37)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C15(H15), C25(H25), C1(H1), C13(H13), C18(H18), C22(H22),
 C16(H16), C12(H12), C10(H10), C24(H24), C36(H36), C23(H23), C35(H35), C3(H3),
 C9(H9), C6(H6), C32(H32), C4(H4), C42(H42), C33(H33), C5(H5), C41(H41),
 C40(H40), C39(H39), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.08912(3) 0.78497(8) -0.10773(2) 0.0383(3) Uani 1 1 d . . . . .
N1 N 0.13187(19) 0.7235(5) -0.04759(15) 0.0434(11) Uani 1 1 d . . . . .
O4 O -0.36262(19) 0.3781(5) -0.13732(15) 0.0645(12) Uani 1 1 d . . . . .
O3 O -0.38252(19) 0.5195(5) -0.09266(16) 0.0661(13) Uani 1 1 d . . . . .
O1 O 0.0145(3) 0.8124(7) -0.0943(3) 0.121(3) Uani 1 1 d D . . . .
O2 O 0.0121(2) 0.8613(7) -0.1596(3) 0.110(2) Uani 1 1 d D . . . .
N3 N 0.07689(17) 0.5157(4) 0.29861(14) 0.0397(11) Uani 1 1 d . . . . .
N4 N 0.08195(18) 0.3893(4) 0.35640(14) 0.0409(11) Uani 1 1 d . . . . .
N5 N -0.25920(19) 1.0289(5) -0.1877(2) 0.0515(13) Uani 1 1 d . . . . .
N2 N 0.1511(2) 0.6681(5) 0.02171(14) 0.0492(12) Uani 1 1 d . . . . .
N7 N -0.2887(3) 1.2297(7) -0.2094(2) 0.085(2) Uani 1 1 d . . . . .
N6 N -0.2426(3) 1.1041(8) -0.1530(2) 0.089(2) Uani 1 1 d . . . . .
C0AA C 0.0574(2) 0.5971(5) 0.32543(17) 0.0374(12) Uani 1 1 d . . . . .
C17 C 0.0840(2) 0.5488(5) 0.25788(17) 0.0376(12) Uani 1 1 d . . . . .
C21 C 0.0603(2) 0.5181(6) 0.36123(19) 0.0438(13) Uani 1 1 d . . . . .
C20 C 0.0905(2) 0.3958(5) 0.31942(18) 0.0431(13) Uani 1 1 d . . . . .
H20 H 0.1049 0.3230 0.3079 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1184(2) 0.6956(5) 0.21417(18) 0.0433(14) Uani 1 1 d . . . . .
H19 H 0.1335 0.7793 0.2102 0.052 Uiso 1 1 calc R . . . .
C14 C 0.1070(2) 0.6008(6) 0.18165(19) 0.0488(15) Uani 1 1 d . . . . .
C8 C 0.1433(3) 0.6551(6) 0.06315(17) 0.0485(14) Uani 1 1 d . . . . .
C15 C 0.0828(3) 0.4808(6) 0.18710(19) 0.0509(15) Uani 1 1 d . . . . .
H15 H 0.0746 0.4154 0.1651 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1802(2) 0.6516(6) -0.03528(19) 0.0481(14) Uani 1 1 d . . . . .
C25 C 0.0367(2) 0.7277(6) 0.3209(2) 0.0486(15) Uani 1 1 d . . . . .
H25 H 0.0342 0.7807 0.2964 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1203(2) 0.6229(6) 0.14085(18) 0.0474(14) Uani 1 1 d . . . . .
C1 C 0.1162(2) 0.7299(6) -0.01313(18) 0.0452(14) Uani 1 1 d . . . . .
H1 H 0.0843 0.7725 -0.0124 0.054 Uiso 1 1 calc R . . . .
C31 C -0.3293(2) 0.5997(6) -0.1365(2) 0.0537(16) Uani 1 1 d . . . . .
C13 C 0.1255(2) 0.7652(6) 0.08152(18) 0.0452(14) Uani 1 1 d . . . . .
H13 H 0.1214 0.8507 0.0680 0.054 Uiso 1 1 calc R . . . .
C18 C 0.1079(2) 0.6697(6) 0.25257(17) 0.0424(13) Uani 1 1 d . . . . .
H18 H 0.1169 0.7341 0.2749 0.051 Uiso 1 1 calc R . . . .
C30 C -0.3609(2) 0.4928(7) -0.1202(2) 0.0511(15) Uani 1 1 d . . . . .
C22 C 0.0439(2) 0.5674(6) 0.3954(2) 0.0506(15) Uani 1 1 d . . . . .
H22 H 0.0461 0.5143 0.4199 0.061 Uiso 1 1 calc R . . . .
C16 C 0.0702(3) 0.4556(6) 0.22529(19) 0.0492(15) Uani 1 1 d . . . . .
H16 H 0.0524 0.3752 0.2285 0.059 Uiso 1 1 calc R . . . .
C12 C 0.1139(2) 0.7482(6) 0.11986(19) 0.0480(14) Uani 1 1 d . . . . .
H12 H 0.1013 0.8227 0.1321 0.058 Uiso 1 1 calc R . . . .
C7 C 0.1931(2) 0.6172(7) 0.0079(2) 0.0540(16) Uani 1 1 d . . . . .
C10 C 0.1406(3) 0.5171(6) 0.1223(2) 0.0643(19) Uani 1 1 d . . . . .
H10 H 0.1467 0.4327 0.1365 0.077 Uiso 1 1 calc R . . . .
C24 C 0.0200(3) 0.7744(7) 0.3543(2) 0.0633(19) Uani 1 1 d . . . . .
H24 H 0.0049 0.8617 0.3521 0.076 Uiso 1 1 calc R . . . .
C36 C -0.3266(3) 0.7290(7) -0.1207(3) 0.069(2) Uani 1 1 d . . . . .
H36 H -0.3439 0.7539 -0.1004 0.083 Uiso 1 1 calc R . . . .
C23 C 0.0243(3) 0.6992(6) 0.3913(2) 0.0610(18) Uani 1 1 d . . . . .
H23 H 0.0138 0.7383 0.4138 0.073 Uiso 1 1 calc R . . . .
C35 C -0.2951(3) 0.8271(7) -0.1373(3) 0.078(2) Uani 1 1 d . . . . .
H35 H -0.2910 0.9168 -0.1269 0.093 Uiso 1 1 calc R . . . .
C3 C 0.2148(3) 0.6176(7) -0.0592(2) 0.0626(18) Uani 1 1 d . . . . .
H3 H 0.2067 0.6405 -0.0885 0.075 Uiso 1 1 calc R . . . .
C9 C 0.1522(3) 0.5309(7) 0.0839(2) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.1658 0.4574 0.0721 0.080 Uiso 1 1 calc R . . . .
C34 C -0.2719(3) 0.7872(8) -0.1678(3) 0.066(2) Uani 1 1 d . . . . .
C27 C -0.0708(3) 0.8656(7) -0.1404(3) 0.0712(19) Uani 1 1 d D U . . .
C26 C -0.0089(4) 0.8438(8) -0.1307(4) 0.092(3) Uani 1 1 d D . . . .
C6 C 0.2394(3) 0.5461(8) 0.0286(3) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.2470 0.5190 0.0574 0.091 Uiso 1 1 calc R . . . .
C32 C -0.3048(3) 0.5680(8) -0.1662(3) 0.073(2) Uani 1 1 d . . . . .
H32 H -0.3075 0.4783 -0.1766 0.088 Uiso 1 1 calc R . . . .
C4 C 0.2608(3) 0.5500(9) -0.0383(3) 0.086(3) Uani 1 1 d . . . . .
H4 H 0.2846 0.5248 -0.0536 0.103 Uiso 1 1 calc R . . . .
C42 C -0.2880(3) 1.1064(10) -0.2243(3) 0.090(3) Uani 1 1 d . . . . .
H42 H -0.3030 1.0759 -0.2527 0.108 Uiso 1 1 calc R . . . .
C38 C -0.1804(3) 0.8827(8) -0.1693(3) 0.081(2) Uani 1 1 d . U . . .
C37 C -0.2418(3) 0.8862(8) -0.1893(3) 0.078(2) Uani 1 1 d . . . . .
H37 H -0.2501 0.8600 -0.2199 0.093 Uiso 1 1 calc R . . . .
C33 C -0.2761(3) 0.6606(10) -0.1822(3) 0.093(3) Uani 1 1 d . . . . .
H33 H -0.2597 0.6342 -0.2029 0.111 Uiso 1 1 calc R . . . .
C5 C 0.2733(3) 0.5171(10) 0.0055(3) 0.090(3) Uani 1 1 d . . . . .
H5 H 0.3061 0.4739 0.0191 0.107 Uiso 1 1 calc R . . . .
C41 C -0.2617(4) 1.2170(9) -0.1671(3) 0.095(3) Uani 1 1 d . . . . .
H41 H -0.2572 1.2922 -0.1486 0.114 Uiso 1 1 calc R . . . .
C40 C -0.1510(4) 0.9014(9) -0.1948(3) 0.094(3) Uani 1 1 d . U . . .
H40 H -0.1674 0.9204 -0.2241 0.113 Uiso 1 1 calc R . . . .
C39 C -0.1567(4) 0.8601(11) -0.1252(4) 0.110(3) Uani 1 1 d . U . . .
H39 H -0.1775 0.8516 -0.1063 0.132 Uiso 1 1 calc R . . . .
C28 C -0.0955(4) 0.8500(9) -0.1092(3) 0.100(3) Uani 1 1 d . U . . .
H28 H -0.0764 0.8344 -0.0801 0.120 Uiso 1 1 calc R . . . .
C29 C -0.0971(4) 0.8933(9) -0.1791(3) 0.090(2) Uani 1 1 d . U . . .
H29 H -0.0774 0.9095 -0.1984 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.034(5) . ?
Co1 O4 2.024(4) 3 ?
Co1 O1 2.141(8) . ?
Co1 O2 2.330(7) . ?
Co1 N4 2.053(4) 6_565 ?
N1 C2 1.398(7) . ?
N1 C1 1.308(7) . ?
O4 Co1 2.024(4) 3_445 ?
O4 C30 1.254(8) . ?
O3 C30 1.225(7) . ?
O1 C26 1.199(10) . ?
O2 C26 1.236(9) . ?
N3 C0AA 1.391(7) . ?
N3 C17 1.432(7) . ?
N3 C20 1.354(7) . ?
N4 Co1 2.053(4) 6_566 ?
N4 C21 1.417(7) . ?
N4 C20 1.291(7) . ?
N5 N6 1.312(8) . ?
N5 C42 1.424(10) . ?
N5 C37 1.483(9) . ?
N2 C8 1.431(7) . ?
N2 C1 1.368(7) . ?
N2 C7 1.398(8) . ?
N7 C42 1.311(11) . ?
N7 C41 1.350(11) . ?
N6 C41 1.249(10) . ?
C0AA C21 1.384(8) . ?
C0AA C25 1.386(7) . ?
C17 C18 1.379(7) . ?
C17 C16 1.367(8) . ?
C21 C22 1.395(8) . ?
C20 H20 0.9400 . ?
C19 H19 0.9400 . ?
C19 C14 1.375(8) . ?
C19 C18 1.383(8) . ?
C14 C15 1.378(8) . ?
C14 C11 1.488(8) . ?
C8 C13 1.385(8) . ?
C8 C9 1.383(9) . ?
C15 H15 0.9400 . ?
C15 C16 1.401(8) . ?
C2 C7 1.386(8) . ?
C2 C3 1.401(8) . ?
C25 H25 0.9400 . ?
C25 C24 1.368(9) . ?
C11 C12 1.395(8) . ?
C11 C10 1.387(9) . ?
C1 H1 0.9400 . ?
C31 C30 1.529(9) . ?
C31 C36 1.367(10) . ?
C31 C32 1.347(10) . ?
C13 H13 0.9400 . ?
C13 C12 1.382(8) . ?
C18 H18 0.9400 . ?
C22 H22 0.9400 . ?
C22 C23 1.387(9) . ?
C16 H16 0.9400 . ?
C12 H12 0.9400 . ?
C7 C6 1.385(9) . ?
C10 H10 0.9400 . ?
C10 C9 1.379(9) . ?
C24 H24 0.9400 . ?
C24 C23 1.390(10) . ?
C36 H36 0.9400 . ?
C36 C35 1.473(11) . ?
C23 H23 0.9400 . ?
C35 H35 0.9400 . ?
C35 C34 1.372(11) . ?
C3 H3 0.9400 . ?
C3 C4 1.363(10) . ?
C9 H9 0.9400 . ?
C34 C37 1.545(10) . ?
C34 C33 1.324(12) . ?
C27 C26 1.568(10) . ?
C27 C28 1.367(12) . ?
C27 C29 1.272(12) . ?
C6 H6 0.9400 . ?
C6 C5 1.356(11) . ?
C32 H32 0.9400 . ?
C32 C33 1.380(11) . ?
C4 H4 0.9400 . ?
C4 C5 1.402(11) . ?
C42 H42 0.9400 . ?
C38 C37 1.540(10) . ?
C38 C40 1.303(12) . ?
C38 C39 1.400(13) . ?
C37 H37 0.9900 . ?
C33 H33 0.9400 . ?
C5 H5 0.9400 . ?
C41 H41 0.9400 . ?
C40 H40 0.9400 . ?
C40 C29 1.349(12) . ?
C39 H39 0.9400 . ?
C39 C28 1.531(13) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 O1 96.4(3) . . ?
N1 Co1 O2 154.0(2) . . ?
N1 Co1 N4 103.25(19) . 6_565 ?
O4 Co1 N1 110.67(19) 3 . ?
O4 Co1 O1 141.0(3) 3 . ?
O4 Co1 O2 92.0(2) 3 . ?
O4 Co1 N4 94.07(18) 3 6_565 ?
O1 Co1 O2 57.7(3) . . ?
N4 Co1 O1 106.8(2) 6_565 . ?
N4 Co1 O2 86.9(2) 6_565 . ?
C2 N1 Co1 127.9(4) . . ?
C1 N1 Co1 126.1(4) . . ?
C1 N1 C2 105.6(5) . . ?
C30 O4 Co1 98.1(4) . 3_445 ?
C26 O1 Co1 93.2(7) . . ?
C26 O2 Co1 83.6(6) . . ?
C0AA N3 C17 128.7(4) . . ?
C20 N3 C0AA 106.2(4) . . ?
C20 N3 C17 125.1(5) . . ?
C21 N4 Co1 131.0(4) . 6_566 ?
C20 N4 Co1 124.1(4) . 6_566 ?
C20 N4 C21 104.3(5) . . ?
N6 N5 C42 112.0(6) . . ?
N6 N5 C37 122.6(6) . . ?
C42 N5 C37 124.7(7) . . ?
C1 N2 C8 124.9(5) . . ?
C1 N2 C7 106.6(5) . . ?
C7 N2 C8 128.4(5) . . ?
C42 N7 C41 103.4(7) . . ?
C41 N6 N5 101.1(8) . . ?
C21 C0AA N3 105.6(5) . . ?
C21 C0AA C25 122.1(5) . . ?
C25 C0AA N3 132.3(5) . . ?
C18 C17 N3 120.2(5) . . ?
C16 C17 N3 119.3(5) . . ?
C16 C17 C18 120.4(5) . . ?
C0AA C21 N4 109.3(5) . . ?
C0AA C21 C22 121.7(5) . . ?
C22 C21 N4 129.0(5) . . ?
N3 C20 H20 122.7 . . ?
N4 C20 N3 114.7(5) . . ?
N4 C20 H20 122.7 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C19 C14 C15 118.9(5) . . ?
C19 C14 C11 122.3(5) . . ?
C15 C14 C11 118.8(5) . . ?
C13 C8 N2 120.0(5) . . ?
C9 C8 N2 119.4(5) . . ?
C9 C8 C13 120.6(5) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
N1 C2 C3 129.9(6) . . ?
C7 C2 N1 109.7(5) . . ?
C7 C2 C3 120.3(6) . . ?
C0AA C25 H25 122.1 . . ?
C24 C25 C0AA 115.7(6) . . ?
C24 C25 H25 122.1 . . ?
C12 C11 C14 122.7(5) . . ?
C10 C11 C14 120.1(5) . . ?
C10 C11 C12 117.1(6) . . ?
N1 C1 N2 112.7(5) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C36 C31 C30 118.8(7) . . ?
C32 C31 C30 120.9(6) . . ?
C32 C31 C36 120.3(7) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.3(5) . . ?
C12 C13 H13 120.3 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O4 C30 C31 114.6(6) . . ?
O3 C30 O4 123.8(6) . . ?
O3 C30 C31 121.6(6) . . ?
C21 C22 H22 121.9 . . ?
C23 C22 C21 116.1(6) . . ?
C23 C22 H22 121.9 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 H12 119.2 . . ?
C2 C7 N2 105.3(5) . . ?
C6 C7 N2 132.9(6) . . ?
C6 C7 C2 121.8(6) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 C11 122.5(6) . . ?
C9 C10 H10 118.7 . . ?
C25 C24 H24 118.3 . . ?
C25 C24 C23 123.3(6) . . ?
C23 C24 H24 118.3 . . ?
C31 C36 H36 121.8 . . ?
C31 C36 C35 116.4(8) . . ?
C35 C36 H36 121.8 . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(7) . . ?
C4 C3 H3 121.3 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C35 C34 C37 123.0(7) . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 C37 115.7(7) . . ?
C28 C27 C26 121.7(9) . . ?
C29 C27 C26 116.5(9) . . ?
C29 C27 C28 121.8(8) . . ?
O1 C26 O2 125.2(10) . . ?
O1 C26 C27 115.0(9) . . ?
O2 C26 C27 119.7(9) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 C7 117.3(7) . . ?
C5 C6 H6 121.3 . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.2(8) . . ?
C33 C32 H32 118.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
N5 C42 H42 127.8 . . ?
N7 C42 N5 104.4(8) . . ?
N7 C42 H42 127.8 . . ?
C40 C38 C37 117.9(9) . . ?
C40 C38 C39 120.9(9) . . ?
C39 C38 C37 121.3(8) . . ?
N5 C37 C34 112.2(6) . . ?
N5 C37 C38 107.4(6) . . ?
N5 C37 H37 107.7 . . ?
C34 C37 H37 107.7 . . ?
C38 C37 C34 113.8(7) . . ?
C38 C37 H37 107.7 . . ?
C34 C33 C32 119.1(8) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N7 C41 H41 120.4 . . ?
N6 C41 N7 119.1(10) . . ?
N6 C41 H41 120.4 . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C29 119.9(10) . . ?
C29 C40 H40 120.0 . . ?
C38 C39 H39 121.5 . . ?
C38 C39 C28 117.1(9) . . ?
C28 C39 H39 121.5 . . ?
C27 C28 C39 114.7(9) . . ?
C27 C28 H28 122.7 . . ?
C39 C28 H28 122.7 . . ?
C27 C29 C40 125.5(10) . . ?
C27 C29 H29 117.3 . . ?
C40 C29 H29 117.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C7 -173.7(4) . . . . ?
Co1 N1 C2 C3 8.6(10) . . . . ?
Co1 N1 C1 N2 173.6(4) . . . . ?
Co1 O4 C30 O3 2.9(7) 3_445 . . . ?
Co1 O4 C30 C31 -176.9(4) 3_445 . . . ?
Co1 O1 C26 O2 -6.0(10) . . . . ?
Co1 O1 C26 C27 175.2(6) . . . . ?
Co1 O2 C26 O1 5.5(9) . . . . ?
Co1 O2 C26 C27 -175.7(7) . . . . ?
Co1 N4 C21 C0AA -171.4(4) 6_566 . . . ?
Co1 N4 C21 C22 9.4(9) 6_566 . . . ?
Co1 N4 C20 N3 171.9(3) 6_566 . . . ?
N1 C2 C7 N2 0.8(7) . . . . ?
N1 C2 C7 C6 -179.5(6) . . . . ?
N1 C2 C3 C4 177.7(7) . . . . ?
N3 C0AA C21 N4 0.5(6) . . . . ?
N3 C0AA C21 C22 179.9(5) . . . . ?
N3 C0AA C25 C24 178.5(6) . . . . ?
N3 C17 C18 C19 174.9(5) . . . . ?
N3 C17 C16 C15 -172.7(5) . . . . ?
N4 C21 C22 C23 179.7(6) . . . . ?
N5 N6 C41 N7 -2.5(11) . . . . ?
N2 C8 C13 C12 174.7(6) . . . . ?
N2 C8 C9 C10 -175.2(6) . . . . ?
N2 C7 C6 C5 -177.1(8) . . . . ?
N6 N5 C42 N7 -1.5(8) . . . . ?
N6 N5 C37 C34 78.5(8) . . . . ?
N6 N5 C37 C38 -47.3(9) . . . . ?
C0AA N3 C17 C18 46.0(8) . . . . ?
C0AA N3 C17 C16 -138.2(6) . . . . ?
C0AA N3 C20 N4 0.3(6) . . . . ?
C0AA C21 C22 C23 0.5(9) . . . . ?
C0AA C25 C24 C23 1.5(10) . . . . ?
C17 N3 C0AA C21 -178.1(5) . . . . ?
C17 N3 C0AA C25 4.0(9) . . . . ?
C17 N3 C20 N4 178.0(5) . . . . ?
C21 N4 C20 N3 0.1(6) . . . . ?
C21 C0AA C25 C24 1.0(8) . . . . ?
C21 C22 C23 C24 2.0(10) . . . . ?
C20 N3 C0AA C21 -0.5(6) . . . . ?
C20 N3 C0AA C25 -178.3(6) . . . . ?
C20 N3 C17 C18 -131.3(6) . . . . ?
C20 N3 C17 C16 44.5(8) . . . . ?
C20 N4 C21 C0AA -0.4(6) . . . . ?
C20 N4 C21 C22 -179.7(6) . . . . ?
C19 C14 C15 C16 -0.4(9) . . . . ?
C19 C14 C11 C12 -39.9(9) . . . . ?
C19 C14 C11 C10 139.3(7) . . . . ?
C14 C19 C18 C17 -2.1(9) . . . . ?
C14 C15 C16 C17 -2.5(9) . . . . ?
C14 C11 C12 C13 -178.7(6) . . . . ?
C14 C11 C10 C9 178.2(7) . . . . ?
C8 N2 C1 N1 -177.5(6) . . . . ?
C8 N2 C7 C2 176.8(6) . . . . ?
C8 N2 C7 C6 -2.8(12) . . . . ?
C8 C13 C12 C11 0.9(9) . . . . ?
C15 C14 C11 C12 140.4(6) . . . . ?
C15 C14 C11 C10 -40.3(9) . . . . ?
C2 N1 C1 N2 0.6(7) . . . . ?
C2 C7 C6 C5 3.3(12) . . . . ?
C2 C3 C4 C5 -0.8(13) . . . . ?
C25 C0AA C21 N4 178.6(5) . . . . ?
C25 C0AA C21 C22 -2.0(9) . . . . ?
C25 C24 C23 C22 -3.1(11) . . . . ?
C11 C14 C15 C16 179.3(6) . . . . ?
C11 C10 C9 C8 0.1(12) . . . . ?
C1 N1 C2 C7 -0.9(7) . . . . ?
C1 N1 C2 C3 -178.6(7) . . . . ?
C1 N2 C8 C13 -44.8(9) . . . . ?
C1 N2 C8 C9 133.4(7) . . . . ?
C1 N2 C7 C2 -0.4(7) . . . . ?
C1 N2 C7 C6 180.0(8) . . . . ?
C31 C36 C35 C34 2.0(10) . . . . ?
C31 C32 C33 C34 0.1(13) . . . . ?
C13 C8 C9 C10 3.0(11) . . . . ?
C18 C17 C16 C15 3.1(9) . . . . ?
C18 C19 C14 C15 2.7(9) . . . . ?
C18 C19 C14 C11 -177.0(5) . . . . ?
C30 C31 C36 C35 179.3(5) . . . . ?
C30 C31 C32 C33 179.7(7) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C12 C11 C10 C9 -2.5(11) . . . . ?
C7 N2 C8 C13 138.4(7) . . . . ?
C7 N2 C8 C9 -43.4(10) . . . . ?
C7 N2 C1 N1 -0.2(7) . . . . ?
C7 C2 C3 C4 0.2(11) . . . . ?
C7 C6 C5 C4 -3.9(14) . . . . ?
C10 C11 C12 C13 2.0(9) . . . . ?
C36 C31 C30 O4 177.9(6) . . . . ?
C36 C31 C30 O3 -1.9(9) . . . . ?
C36 C31 C32 C33 0.3(11) . . . . ?
C36 C35 C34 C37 175.4(6) . . . . ?
C36 C35 C34 C33 -1.7(11) . . . . ?
C35 C34 C37 N5 -23.7(10) . . . . ?
C35 C34 C37 C38 98.5(9) . . . . ?
C35 C34 C33 C32 0.6(12) . . . . ?
C3 C2 C7 N2 178.8(6) . . . . ?
C3 C2 C7 C6 -1.5(11) . . . . ?
C3 C4 C5 C6 2.7(15) . . . . ?
C9 C8 C13 C12 -3.5(10) . . . . ?
C26 C27 C28 C39 -173.7(7) . . . . ?
C26 C27 C29 C40 172.6(8) . . . . ?
C32 C31 C30 O4 -1.5(9) . . . . ?
C32 C31 C30 O3 178.7(6) . . . . ?
C32 C31 C36 C35 -1.3(10) . . . . ?
C42 N5 N6 C41 2.3(9) . . . . ?
C42 N5 C37 C34 -112.2(8) . . . . ?
C42 N5 C37 C38 122.0(7) . . . . ?
C42 N7 C41 N6 1.7(11) . . . . ?
C38 C40 C29 C27 1.4(15) . . . . ?
C38 C39 C28 C27 0.5(13) . . . . ?
C37 N5 N6 C41 172.9(7) . . . . ?
C37 N5 C42 N7 -171.9(6) . . . . ?
C37 C34 C33 C32 -176.6(7) . . . . ?
C37 C38 C40 C29 -177.1(8) . . . . ?
C37 C38 C39 C28 176.4(8) . . . . ?
C33 C34 C37 N5 153.5(7) . . . . ?
C33 C34 C37 C38 -84.3(9) . . . . ?
C41 N7 C42 N5 0.0(8) . . . . ?
C40 C38 C37 N5 -89.6(9) . . . . ?
C40 C38 C37 C34 145.5(8) . . . . ?
C40 C38 C39 C28 -3.6(14) . . . . ?
C39 C38 C37 N5 90.4(10) . . . . ?
C39 C38 C37 C34 -34.5(12) . . . . ?
C39 C38 C40 C29 2.8(14) . . . . ?
C28 C27 C26 O1 0.2(12) . . . . ?
C28 C27 C26 O2 -178.7(8) . . . . ?
C28 C27 C29 C40 -4.7(14) . . . . ?
C29 C27 C26 O1 -177.0(8) . . . . ?
C29 C27 C26 O2 4.0(12) . . . . ?
C29 C27 C28 C39 3.4(13) . . . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.005 0.000 333 74 ' '
2 0.000 1.049 0.250 90 20 ' '
3 0.000 0.949 0.500 333 74 ' '
4 0.000 -0.049 0.750 90 19 ' '
5 0.500 0.732 0.500 327 74 ' '
6 0.500 0.252 1.000 327 74 ' '
7 0.500 0.549 0.250 90 20 ' '
8 0.500 0.451 0.750 90 19 ' '

_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_mo_20180413-zghy-7_0m
_database_code_depnum_ccdc_archive 'CCDC 1840876'
_audit_update_record             
;
2018-11-28 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H27 Co N7 O5, C4 H9 N O'
_chemical_formula_sum            'C39 H36 Co N8 O6'
_chemical_formula_weight         771.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.732(5)
_cell_length_b                   16.444(2)
_cell_length_c                   9.8150(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.403(3)
_cell_angle_gamma                90
_cell_volume                     7479.4(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1765
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.301
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0789 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.8948. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         0.879
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4559
_reflns_number_total             6940
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6940
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O5-C20
 1.262 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Rotating group:
 O4(H4A,H4B)
5.b Ternary CH refined with riding coordinates:
 C27(H27)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.7500 0.5000 0.02164(18) Uani 1 2 d S TU P . .
Co2 Co 0.5000 0.21607(4) 0.7500 0.02147(19) Uani 1 2 d S TU P . .
O1 O 0.47076(6) 0.30643(17) 0.6859(3) 0.0467(8) Uani 1 1 d . U . . .
O2 O 0.44138(8) 0.30127(18) 0.4879(3) 0.0631(10) Uani 1 1 d . U . . .
O4 O 0.24856(5) 0.67753(15) 0.6838(2) 0.0310(6) Uani 1 1 d . U . . .
H4A H 0.2339 0.6915 0.7273 0.047 Uiso 1 1 d GR . . . .
H4B H 0.2636 0.6877 0.7457 0.047 Uiso 1 1 d GR . . . .
O5 O 0.29338(5) 0.72355(16) 0.5180(2) 0.0315(6) Uani 1 1 d D U . . .
O6 O 0.30495(5) 0.76381(18) 0.3137(3) 0.0402(7) Uani 1 1 d . U . . .
N1 N 0.45293(6) 0.73166(17) 0.5838(3) 0.0248(7) Uani 1 1 d . U . . .
N2 N 0.46018(8) 0.8070(2) 0.6301(3) 0.0412(9) Uani 1 1 d . U . . .
N3 N 0.48198(6) 0.77729(18) 0.4442(3) 0.0273(7) Uani 1 1 d . U . . .
N4 N 0.23963(6) 0.64532(18) 0.3805(3) 0.0265(7) Uani 1 1 d . U . . .
N5 N 0.21794(6) 0.56851(17) 0.2139(3) 0.0249(7) Uani 1 1 d . U . . .
N6 N 0.06554(6) 0.44316(18) -0.5563(3) 0.0250(7) Uani 1 1 d . U . . .
N7 N 0.02958(6) 0.37937(18) -0.6802(3) 0.0266(7) Uani 1 1 d . U . . .
C1 C 0.21921(8) 0.6422(2) 0.2760(3) 0.0271(8) Uani 1 1 d . U . . .
H1 H 0.2068 0.6863 0.2473 0.032 Uiso 1 1 calc R . . . .
C2 C 0.25193(8) 0.5685(2) 0.3875(4) 0.0319(9) Uani 1 1 d . U . . .
H2 H 0.2674 0.5519 0.4543 0.038 Uiso 1 1 calc R . . . .
C3 C 0.23905(8) 0.5210(2) 0.2872(3) 0.0313(9) Uani 1 1 d . U . . .
H3 H 0.2435 0.4658 0.2698 0.038 Uiso 1 1 calc R . . . .
C4 C 0.19829(7) 0.5471(2) 0.0960(3) 0.0245(8) Uani 1 1 d . U . . .
C5 C 0.18914(8) 0.4686(2) 0.0743(3) 0.0289(8) Uani 1 1 d . U . . .
H5 H 0.1971 0.4265 0.1340 0.035 Uiso 1 1 calc R . . . .
C6 C 0.16839(8) 0.4508(2) -0.0344(3) 0.0303(9) Uani 1 1 d . U . . .
H6 H 0.1619 0.3963 -0.0472 0.036 Uiso 1 1 calc R . . . .
C7 C 0.15676(7) 0.5099(2) -0.1256(3) 0.0248(8) Uani 1 1 d . U . . .
C8 C 0.16810(8) 0.5882(2) -0.1055(4) 0.0356(9) Uani 1 1 d . U . . .
H8 H 0.1614 0.6299 -0.1687 0.043 Uiso 1 1 calc R . . . .
C9 C 0.18856(8) 0.6066(2) 0.0022(4) 0.0348(9) Uani 1 1 d . U . . .
H9 H 0.1961 0.6602 0.0126 0.042 Uiso 1 1 calc R . . . .
C10 C 0.13342(7) 0.4916(2) -0.2388(3) 0.0257(8) Uani 1 1 d . U . . .
C11 C 0.12619(9) 0.4129(2) -0.2798(4) 0.0443(11) Uani 1 1 d . U . . .
H11 H 0.1367 0.3689 -0.2345 0.053 Uiso 1 1 calc R . . . .
C12 C 0.10414(9) 0.3959(2) -0.3849(4) 0.0436(11) Uani 1 1 d . U . . .
H12 H 0.0998 0.3413 -0.4114 0.052 Uiso 1 1 calc R . . . .
C13 C 0.08878(7) 0.4588(2) -0.4499(3) 0.0264(8) Uani 1 1 d . U . . .
C14 C 0.09539(8) 0.5380(2) -0.4126(4) 0.0326(9) Uani 1 1 d . U . . .
H14 H 0.0849 0.5817 -0.4589 0.039 Uiso 1 1 calc R . . . .
C16 C 0.11728(8) 0.5536(2) -0.3076(4) 0.0356(9) Uani 1 1 d . U . . .
H16 H 0.1215 0.6084 -0.2815 0.043 Uiso 1 1 calc R . . . .
C17 C 0.04935(8) 0.3748(2) -0.5707(4) 0.0309(9) Uani 1 1 d . U . . .
H17 H 0.0518 0.3295 -0.5104 0.037 Uiso 1 1 calc R . . . .
C18 C 0.03381(8) 0.4539(2) -0.7379(4) 0.0309(9) Uani 1 1 d . U . . .
H18 H 0.0229 0.4742 -0.8192 0.037 Uiso 1 1 calc R . . . .
C19 C 0.05550(8) 0.4941(2) -0.6633(3) 0.0306(9) Uani 1 1 d . U . . .
H19 H 0.0625 0.5469 -0.6808 0.037 Uiso 1 1 calc R . . . .
C20 C 0.31129(8) 0.7389(2) 0.4351(4) 0.0257(8) Uani 1 1 d D U . . .
C21 C 0.34244(8) 0.7268(2) 0.4898(4) 0.0267(8) Uani 1 1 d . U . . .
C22 C 0.35062(8) 0.7040(2) 0.6255(4) 0.0322(9) Uani 1 1 d . U . . .
H22 H 0.3363 0.6949 0.6842 0.039 Uiso 1 1 calc R . . . .
C23 C 0.37958(8) 0.6943(2) 0.6762(4) 0.0314(9) Uani 1 1 d . U . . .
H23 H 0.3849 0.6792 0.7694 0.038 Uiso 1 1 calc R . . . .
C24 C 0.40076(8) 0.7067(2) 0.5914(4) 0.0257(8) Uani 1 1 d . U . . .
C25 C 0.39265(8) 0.7297(2) 0.4567(4) 0.0325(9) Uani 1 1 d . U . . .
H25 H 0.4070 0.7386 0.3979 0.039 Uiso 1 1 calc R . . . .
C26 C 0.36393(8) 0.7399(2) 0.4069(4) 0.0309(9) Uani 1 1 d . U . . .
H26 H 0.3587 0.7563 0.3141 0.037 Uiso 1 1 calc R . . . .
C27 C 0.43169(7) 0.6838(2) 0.6489(4) 0.0242(8) Uani 1 1 d . U . . .
H27 H 0.4345 0.6959 0.7496 0.029 Uiso 1 1 calc R . . . .
C28 C 0.46588(8) 0.7153(2) 0.4739(4) 0.0288(8) Uani 1 1 d . U . . .
H28 H 0.4638 0.6659 0.4235 0.035 Uiso 1 1 calc R . . . .
C29 C 0.47783(9) 0.8314(3) 0.5429(4) 0.0423(11) Uani 1 1 d . U . . .
H29 H 0.4869 0.8832 0.5495 0.051 Uiso 1 1 calc R . . . .
C30 C 0.43685(7) 0.5934(2) 0.6298(3) 0.0239(8) Uani 1 1 d . U . . .
C31 C 0.45749(8) 0.5544(2) 0.7217(4) 0.0322(9) Uani 1 1 d . U . . .
H31 H 0.4682 0.5846 0.7933 0.039 Uiso 1 1 calc R . . . .
C32 C 0.46252(8) 0.4723(2) 0.7100(4) 0.0323(9) Uani 1 1 d . U . . .
H32 H 0.4766 0.4468 0.7745 0.039 Uiso 1 1 calc R . . . .
C33 C 0.44748(8) 0.4260(2) 0.6063(4) 0.0293(8) Uani 1 1 d . U . . .
C34 C 0.42704(8) 0.4652(2) 0.5135(4) 0.0339(9) Uani 1 1 d . U . . .
H34 H 0.4166 0.4353 0.4407 0.041 Uiso 1 1 calc R . . . .
C35 C 0.42179(8) 0.5478(2) 0.5265(4) 0.0352(9) Uani 1 1 d . U . . .
H35 H 0.4075 0.5734 0.4629 0.042 Uiso 1 1 calc R . . . .
C36 C 0.45363(9) 0.3375(2) 0.5900(4) 0.0361(9) Uani 1 1 d . U . . .
O3 O 0.29856(7) 0.6800(2) -0.1214(3) 0.0738(12) Uani 1 1 d . U . . .
N8 N 0.32132(10) 0.6055(4) 0.0509(4) 0.0906(17) Uani 1 1 d . U . . .
C37 C 0.27172(10) 0.6429(3) 0.0551(5) 0.0653(15) Uani 1 1 d . U . . .
H37A H 0.2651 0.5866 0.0616 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.2567 0.6750 0.0008 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.2758 0.6661 0.1475 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.29844(10) 0.6442(3) -0.0125(4) 0.0510(12) Uani 1 1 d . U . . .
C39 C 0.32219(15) 0.5620(4) 0.1806(6) 0.109(2) Uani 1 1 d . U . . .
H39A H 0.3060 0.5794 0.2278 0.164 Uiso 1 1 calc GR . . . .
H39B H 0.3404 0.5740 0.2386 0.164 Uiso 1 1 calc GR . . . .
H39C H 0.3208 0.5034 0.1629 0.164 Uiso 1 1 calc GR . . . .
C40 C 0.34797(16) 0.6030(7) -0.0124(8) 0.163(3) Uani 1 1 d . U . . .
H40A H 0.3433 0.6045 -0.1126 0.244 Uiso 1 1 calc GR . . . .
H40B H 0.3585 0.5528 0.0146 0.244 Uiso 1 1 calc GR . . . .
H40C H 0.3600 0.6500 0.0183 0.244 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.170(2) . ?
Co1 O4 2.170(2) 7_566 ?
Co1 O5 2.058(2) 7_566 ?
Co1 O5 2.058(2) . ?
Co1 N4 2.104(3) 7_566 ?
Co1 N4 2.104(3) . ?
Co2 O1 2.062(3) 2_656 ?
Co2 O1 2.061(3) . ?
Co2 N3 2.183(3) 6_566 ?
Co2 N3 2.183(3) 5_666 ?
Co2 N7 2.144(3) 7 ?
Co2 N7 2.144(3) 8_557 ?
O1 C36 1.262(4) . ?
O2 C36 1.241(5) . ?
O4 H4A 0.8851 . ?
O4 H4B 0.8847 . ?
O5 C20 1.266(4) . ?
O6 C20 1.259(4) . ?
N1 N2 1.348(4) . ?
N1 C27 1.475(4) . ?
N1 C28 1.331(4) . ?
N2 C29 1.325(5) . ?
N3 Co2 2.183(3) 5_666 ?
N3 C28 1.321(4) . ?
N3 C29 1.347(5) . ?
N4 C1 1.309(4) . ?
N4 C2 1.385(5) . ?
N5 C1 1.354(4) . ?
N5 C3 1.385(4) . ?
N5 C4 1.426(4) . ?
N6 C13 1.429(4) . ?
N6 C17 1.352(4) . ?
N6 C19 1.377(4) . ?
N7 Co2 2.144(3) 7 ?
N7 C17 1.326(4) . ?
N7 C18 1.374(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.339(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(5) . ?
C4 C9 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 C8 1.396(5) . ?
C7 C10 1.484(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C16 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(5) . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.346(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.498(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 C25 1.380(5) . ?
C24 C27 1.530(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C27 H27 1.0000 . ?
C27 C30 1.522(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 C35 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(5) . ?
C33 C34 1.391(5) . ?
C33 C36 1.497(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
O3 C38 1.221(5) . ?
N8 C38 1.328(6) . ?
N8 C39 1.456(7) . ?
N8 C40 1.463(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.488(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O4 Co1 O4 180.0 . 7_566 ?
O5 Co1 O4 92.96(9) . 7_566 ?
O5 Co1 O4 87.04(9) 7_566 7_566 ?
O5 Co1 O4 87.04(9) . . ?
O5 Co1 O4 92.96(9) 7_566 . ?
O5 Co1 O5 180 . 7_566 ?
O5 Co1 N4 88.38(11) . 7_566 ?
O5 Co1 N4 91.62(11) 7_566 7_566 ?
O5 Co1 N4 88.37(11) 7_566 . ?
O5 Co1 N4 91.63(11) . . ?
N4 Co1 O4 90.88(10) . 7_566 ?
N4 Co1 O4 89.12(10) . . ?
N4 Co1 O4 89.12(10) 7_566 7_566 ?
N4 Co1 O4 90.88(10) 7_566 . ?
N4 Co1 N4 180.0 . 7_566 ?
O1 Co2 O1 87.76(17) . 2_656 ?
O1 Co2 N3 85.13(11) . 6_566 ?
O1 Co2 N3 90.73(11) . 5_666 ?
O1 Co2 N3 90.73(11) 2_656 6_566 ?
O1 Co2 N3 85.13(11) 2_656 5_666 ?
O1 Co2 N7 93.17(12) . 7 ?
O1 Co2 N7 178.45(12) 2_656 7 ?
O1 Co2 N7 178.45(12) . 8_557 ?
O1 Co2 N7 93.17(12) 2_656 8_557 ?
N3 Co2 N3 174.26(16) 6_566 5_666 ?
N7 Co2 N3 93.62(11) 7 5_666 ?
N7 Co2 N3 93.62(11) 8_557 6_566 ?
N7 Co2 N3 90.58(11) 7 6_566 ?
N7 Co2 N3 90.58(11) 8_557 5_666 ?
N7 Co2 N7 85.92(16) 7 8_557 ?
C36 O1 Co2 148.3(3) . . ?
Co1 O4 H4A 111.6 . . ?
Co1 O4 H4B 111.1 . . ?
H4A O4 H4B 102.5 . . ?
C20 O5 Co1 128.9(2) . . ?
N2 N1 C27 119.9(3) . . ?
C28 N1 N2 109.8(3) . . ?
C28 N1 C27 130.2(3) . . ?
C29 N2 N1 102.1(3) . . ?
C28 N3 Co2 121.7(2) . 5_666 ?
C28 N3 C29 102.2(3) . . ?
C29 N3 Co2 134.6(3) . 5_666 ?
C1 N4 Co1 124.1(3) . . ?
C1 N4 C2 105.0(3) . . ?
C2 N4 Co1 130.8(2) . . ?
C1 N5 C3 106.5(3) . . ?
C1 N5 C4 124.9(3) . . ?
C3 N5 C4 128.5(3) . . ?
C17 N6 C13 126.0(3) . . ?
C17 N6 C19 107.1(3) . . ?
C19 N6 C13 126.8(3) . . ?
C17 N7 Co2 124.8(2) . 7 ?
C17 N7 C18 105.2(3) . . ?
C18 N7 Co2 129.9(2) . 7 ?
N4 C1 N5 111.9(3) . . ?
N4 C1 H1 124.0 . . ?
N5 C1 H1 124.0 . . ?
N4 C2 H2 124.7 . . ?
C3 C2 N4 110.6(3) . . ?
C3 C2 H2 124.7 . . ?
N5 C3 H3 127.0 . . ?
C2 C3 N5 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N5 121.0(3) . . ?
C5 C4 C9 119.7(3) . . ?
C9 C4 N5 119.3(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 116.5(3) . . ?
C6 C7 C10 122.1(3) . . ?
C8 C7 C10 121.4(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C7 122.4(3) . . ?
C11 C10 C16 116.6(3) . . ?
C16 C10 C7 121.0(3) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 N6 120.6(3) . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 N6 119.2(3) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C16 119.5(4) . . ?
C16 C14 H14 120.2 . . ?
C10 C16 H16 119.0 . . ?
C14 C16 C10 122.1(4) . . ?
C14 C16 H16 119.0 . . ?
N6 C17 H17 124.5 . . ?
N7 C17 N6 111.1(3) . . ?
N7 C17 H17 124.5 . . ?
N7 C18 H18 124.7 . . ?
C19 C18 N7 110.6(3) . . ?
C19 C18 H18 124.7 . . ?
N6 C19 H19 127.0 . . ?
C18 C19 N6 105.9(3) . . ?
C18 C19 H19 127.0 . . ?
O5 C20 C21 115.8(3) . . ?
O6 C20 O5 125.4(3) . . ?
O6 C20 C21 118.8(3) . . ?
C22 C21 C20 120.9(3) . . ?
C26 C21 C20 120.8(3) . . ?
C26 C21 C22 118.3(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 117.1(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C27 123.4(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
N1 C27 C24 111.5(3) . . ?
N1 C27 H27 108.2 . . ?
N1 C27 C30 110.0(3) . . ?
C24 C27 H27 108.2 . . ?
C30 C27 C24 110.6(3) . . ?
C30 C27 H27 108.2 . . ?
N1 C28 H28 124.6 . . ?
N3 C28 N1 110.8(3) . . ?
N3 C28 H28 124.6 . . ?
N2 C29 N3 115.1(4) . . ?
N2 C29 H29 122.4 . . ?
N3 C29 H29 122.4 . . ?
C31 C30 C27 118.6(3) . . ?
C35 C30 C27 123.2(3) . . ?
C35 C30 C31 118.1(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C36 121.7(3) . . ?
C34 C33 C36 120.4(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 121.3(3) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
O1 C36 C33 115.2(4) . . ?
O2 C36 O1 126.2(4) . . ?
O2 C36 C33 118.6(3) . . ?
C38 N8 C39 125.1(5) . . ?
C38 N8 C40 119.5(5) . . ?
C39 N8 C40 115.4(5) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O3 C38 N8 123.2(5) . . ?
O3 C38 C37 119.7(4) . . ?
N8 C38 C37 117.1(4) . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O6 0.89 1.95 2.683(4) 139.2 7_566
O4 H4B O3 0.88 1.96 2.822(4) 165.1 1_556

_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_twin4_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1837819'

_audit_update_record             
;
2018-11-28 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Co2 N10 O8,6CH3CH2OH,4H2O'
_chemical_formula_sum            'C48 H36 Co2 N10 O8,6CH3CH2OH,4H2O'
_chemical_formula_weight         1347.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.054(4)
_cell_length_b                   15.506(5)
_cell_length_c                   17.362(6)
_cell_angle_alpha                107.078(8)
_cell_angle_beta                 104.922(8)
_cell_angle_gamma                99.429(8)
_cell_volume                     2895.1(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.752
_cell_measurement_theta_min      2.228
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 31577 reflections, Rint = 0.1092
 (8477 with I > 3sig(I), Rint = 0.0758)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1672
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            10147
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.297
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5831
_reflns_number_total             10147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10147
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C8(H8), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.04260(9) 0.62589(7) 0.89494(6) 0.0291(3) Uani 1 1 d . U . . .
Co2 Co 0.43333(9) 0.14782(7) 0.40344(6) 0.0285(3) Uani 1 1 d . U . . .
O1 O 0.5794(5) -0.0443(3) 0.7109(3) 0.0339(12) Uani 1 1 d . U . . .
O2 O 0.5742(5) -0.0023(3) 0.6008(3) 0.0322(12) Uani 1 1 d . U . . .
O3 O 0.9481(5) 0.2528(4) 1.0043(3) 0.0367(13) Uani 1 1 d . U . . .
O4 O 0.9448(5) 0.3843(4) 0.9822(3) 0.0348(13) Uani 1 1 d . U . . .
O5 O 0.1080(5) 0.5066(4) 0.8384(4) 0.0475(15) Uani 1 1 d . U . . .
O6 O 0.2307(5) 0.6405(4) 0.9245(3) 0.0425(14) Uani 1 1 d . U . . .
O7 O 1.3675(5) 0.1865(4) 0.5082(3) 0.0444(14) Uani 1 1 d . U . . .
O8 O 1.2390(5) 0.1186(4) 0.3797(3) 0.0423(14) Uani 1 1 d . U . . .
N1 N 0.7051(5) 0.4611(4) 0.8534(4) 0.0310(14) Uani 1 1 d . U . . .
N2 N 0.6741(6) 0.4808(5) 0.7798(4) 0.0392(16) Uani 1 1 d . U . . .
N3 N 0.8658(5) 0.5540(4) 0.8581(4) 0.0300(14) Uani 1 1 d . U . . .
N4 N 1.0243(6) 0.6711(4) 0.7934(4) 0.0356(15) Uani 1 1 d . U . . .
N5 N 1.0212(6) 0.6776(4) 0.6689(4) 0.0319(14) Uani 1 1 d . U . . .
N6 N 0.5077(6) 0.3834(4) 0.3336(4) 0.0384(15) Uani 1 1 d . U . . .
N7 N 0.4381(6) 0.2677(4) 0.3716(4) 0.0345(15) Uani 1 1 d . U . . .
N8 N 0.6157(5) 0.1793(4) 0.4711(4) 0.0294(14) Uani 1 1 d . U . . .
N9 N 0.7779(5) 0.1624(4) 0.5450(3) 0.0237(12) Uani 1 1 d . U . . .
N10 N 0.8087(6) 0.2441(5) 0.5336(5) 0.0415(17) Uani 1 1 d . U . . .
C1 C 1.2641(7) 0.1511(5) 0.4611(5) 0.0316(17) Uani 1 1 d . U . . .
C2 C 1.1641(6) 0.1467(5) 0.4970(4) 0.0261(15) Uani 1 1 d . U . . .
C3 C 1.1861(7) 0.1795(6) 0.5824(5) 0.0371(19) Uani 1 1 d . U . . .
H3 H 1.2656 0.2057 0.6197 0.045 Uiso 1 1 calc R . . . .
C4 C 1.0909(7) 0.1750(6) 0.6167(5) 0.0338(18) Uani 1 1 d . U . . .
H4 H 1.1072 0.1994 0.6765 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9769(7) 0.1360(5) 0.5641(4) 0.0270(16) Uani 1 1 d . U . . .
C6 C 0.9535(7) 0.0986(5) 0.4736(5) 0.0318(17) Uani 1 1 d . U . . .
H6 H 0.8742 0.0706 0.4362 0.038 Uiso 1 1 calc R . . . .
C7 C 1.0462(7) 0.1035(5) 0.4417(5) 0.0315(17) Uani 1 1 d . U . . .
H7 H 1.0311 0.0777 0.3820 0.038 Uiso 1 1 calc R . . . .
C8 C 0.8684(6) 0.1279(5) 0.5931(4) 0.0230(15) Uani 1 1 d . U . . .
H8 H 0.8334 0.0598 0.5785 0.028 Uiso 1 1 calc R . . . .
C9 C 0.8986(6) 0.1737(5) 0.6888(4) 0.0244(15) Uani 1 1 d . U . . .
C10 C 0.8934(7) 0.1165(5) 0.7399(4) 0.0317(17) Uani 1 1 d . U . . .
H10 H 0.8775 0.0506 0.7148 0.038 Uiso 1 1 calc R . . . .
C11 C 0.9118(7) 0.1577(6) 0.8262(4) 0.0335(18) Uani 1 1 d . U . . .
H11 H 0.9111 0.1201 0.8606 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9310(7) 0.2524(5) 0.8618(4) 0.0307(17) Uani 1 1 d . U . . .
C13 C 0.9352(7) 0.3079(5) 0.8133(5) 0.0332(18) Uani 1 1 d . U . . .
H13 H 0.9502 0.3736 0.8395 0.040 Uiso 1 1 calc R . . . .
C14 C 0.9181(8) 0.2702(5) 0.7276(5) 0.0366(19) Uani 1 1 d . U . . .
H14 H 0.9195 0.3095 0.6948 0.044 Uiso 1 1 calc R . . . .
C15 C 0.9449(6) 0.2985(5) 0.9554(4) 0.0253(15) Uani 1 1 d . U . . .
C16 C 0.5791(7) 0.0166(5) 0.6776(5) 0.0318(17) Uani 1 1 d . U . . .
C17 C 0.5793(7) 0.1133(5) 0.7262(5) 0.0294(16) Uani 1 1 d . U . . .
C18 C 0.6174(7) 0.1461(6) 0.8154(5) 0.0337(18) Uani 1 1 d . U . . .
H18 H 0.6368 0.1044 0.8442 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6272(7) 0.2362(5) 0.8618(4) 0.0302(17) Uani 1 1 d . U . . .
H19 H 0.6541 0.2569 0.9222 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5984(7) 0.2975(5) 0.8212(5) 0.0319(16) Uani 1 1 d . U . . .
C21 C 0.5555(8) 0.2651(6) 0.7328(5) 0.038(2) Uani 1 1 d . U . . .
H21 H 0.5320 0.3058 0.7038 0.045 Uiso 1 1 calc R . . . .
C22 C 0.5474(7) 0.1747(5) 0.6876(5) 0.0356(18) Uani 1 1 d . U . . .
H22 H 0.5184 0.1536 0.6272 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6176(6) 0.3985(5) 0.8731(4) 0.0251(15) Uani 1 1 d . U . . .
H23 H 0.6562 0.4047 0.9335 0.030 Uiso 1 1 calc R . . . .
C24 C 0.5098(6) 0.4369(5) 0.8730(4) 0.0259(15) Uani 1 1 d . U . . .
C25 C 0.3968(7) 0.3782(5) 0.8413(5) 0.0323(17) Uani 1 1 d . U . . .
H25 H 0.3844 0.3124 0.8180 0.039 Uiso 1 1 calc R . . . .
C26 C 0.3007(7) 0.4175(5) 0.8441(5) 0.0335(17) Uani 1 1 d . U . . .
H26 H 0.2225 0.3774 0.8205 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3156(7) 0.5126(5) 0.8800(4) 0.0285(16) Uani 1 1 d . U . . .
C28 C 0.4304(7) 0.5702(5) 0.9160(5) 0.0323(17) Uani 1 1 d . U . . .
H28 H 0.4438 0.6355 0.9436 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5236(7) 0.5322(6) 0.9114(5) 0.0346(17) Uani 1 1 d . U . . .
H29 H 0.6016 0.5725 0.9355 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2129(7) 0.5561(6) 0.8822(5) 0.0328(17) Uani 1 1 d . U . . .
C31 C 0.8186(6) 0.5038(5) 0.8970(4) 0.0269(15) Uani 1 1 d . U . . .
H31 H 0.8605 0.4989 0.9493 0.032 Uiso 1 1 calc R . . . .
C32 C 0.7740(7) 0.5342(6) 0.7866(5) 0.040(2) Uani 1 1 d . U . . .
H32 H 0.7818 0.5581 0.7433 0.048 Uiso 1 1 calc R . . . .
C33 C 1.0537(7) 0.6369(5) 0.7252(5) 0.0346(18) Uani 1 1 d . U . . .
H33 H 1.0937 0.5887 0.7171 0.042 Uiso 1 1 calc R . . . .
C34 C 0.9671(8) 0.7433(6) 0.7023(5) 0.046(2) Uani 1 1 d . U . . .
H34 H 0.9345 0.7838 0.6767 0.055 Uiso 1 1 calc R . . . .
C35 C 0.9694(8) 0.7387(6) 0.7798(5) 0.043(2) Uani 1 1 d . U . . .
H35 H 0.9381 0.7763 0.8183 0.051 Uiso 1 1 calc R . . . .
C36 C 1.0336(8) 0.6546(7) 0.5842(5) 0.045(2) Uani 1 1 d . U . . .
H36A H 1.0944 0.6190 0.5813 0.054 Uiso 1 1 calc R . . . .
H36B H 1.0618 0.7132 0.5749 0.054 Uiso 1 1 calc R . . . .
C37 C 0.9181(7) 0.5977(6) 0.5142(5) 0.0341(17) Uani 1 1 d . U . . .
C38 C 0.8981(9) 0.6029(7) 0.4340(5) 0.052(2) Uani 1 1 d . U . . .
H38 H 0.9578 0.6422 0.4240 0.062 Uiso 1 1 calc R . . . .
C39 C 0.7935(8) 0.5527(7) 0.3673(5) 0.056(3) Uani 1 1 d . U . . .
H39 H 0.7823 0.5577 0.3128 0.068 Uiso 1 1 calc R . . . .
C40 C 0.7036(8) 0.4938(6) 0.3817(5) 0.0392(19) Uani 1 1 d . U . . .
C41 C 0.7228(8) 0.4892(6) 0.4626(5) 0.0401(19) Uani 1 1 d . U . . .
H41 H 0.6631 0.4516 0.4741 0.048 Uiso 1 1 calc R . . . .
C42 C 0.8296(7) 0.5399(6) 0.5267(5) 0.0367(18) Uani 1 1 d . U . . .
H42 H 0.8422 0.5346 0.5813 0.044 Uiso 1 1 calc R . . . .
C43 C 0.5867(8) 0.4441(6) 0.3088(5) 0.047(2) Uani 1 1 d . U . . .
H43A H 0.5476 0.4910 0.2937 0.057 Uiso 1 1 calc R . . . .
H43B H 0.6029 0.4065 0.2580 0.057 Uiso 1 1 calc R . . . .
C44 C 0.4350(8) 0.4124(6) 0.3791(5) 0.044(2) Uani 1 1 d . U . . .
H44 H 0.4183 0.4718 0.3934 0.053 Uiso 1 1 calc R . . . .
C45 C 0.3919(8) 0.3392(6) 0.3994(6) 0.046(2) Uani 1 1 d . U . . .
H45 H 0.3362 0.3384 0.4293 0.056 Uiso 1 1 calc R . . . .
C46 C 0.5106(7) 0.2968(6) 0.3327(4) 0.0350(17) Uani 1 1 d . U . . .
H46 H 0.5577 0.2613 0.3078 0.042 Uiso 1 1 calc R . . . .
C47 C 0.6646(6) 0.1233(5) 0.5076(4) 0.0246(15) Uani 1 1 d . U . . .
H47 H 0.6234 0.0649 0.5064 0.030 Uiso 1 1 calc R . . . .
C48 C 0.7069(7) 0.2499(6) 0.4883(5) 0.0396(19) Uani 1 1 d . U . . .
H48 H 0.6993 0.3008 0.4692 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.123(5) 2_767 ?
Co1 O4 2.153(5) 2_767 ?
Co1 O5 2.195(5) 1_655 ?
Co1 O6 2.150(5) 1_655 ?
Co1 N3 2.072(6) . ?
Co1 N4 2.055(6) . ?
Co1 C15 2.470(7) 2_767 ?
Co1 C30 2.500(8) 1_655 ?
Co2 O1 2.105(5) 2_656 ?
Co2 O2 2.222(5) 2_656 ?
Co2 O7 2.135(5) 1_455 ?
Co2 O8 2.216(5) 1_455 ?
Co2 N7 2.085(6) . ?
Co2 N8 2.105(6) . ?
Co2 C1 2.494(7) 1_455 ?
Co2 C16 2.482(8) 2_656 ?
O1 Co2 2.105(5) 2_656 ?
O1 C16 1.244(9) . ?
O2 Co2 2.222(5) 2_656 ?
O2 C16 1.261(8) . ?
O3 Co1 2.123(5) 2_767 ?
O3 C15 1.253(8) . ?
O4 Co1 2.153(5) 2_767 ?
O4 C15 1.275(9) . ?
O5 Co1 2.195(5) 1_455 ?
O5 C30 1.269(10) . ?
O6 Co1 2.150(5) 1_455 ?
O6 C30 1.249(9) . ?
O7 Co2 2.135(5) 1_655 ?
O7 C1 1.230(9) . ?
O8 Co2 2.216(5) 1_655 ?
O8 C1 1.286(9) . ?
N1 N2 1.373(8) . ?
N1 C23 1.488(9) . ?
N1 C31 1.326(9) . ?
N2 C32 1.300(10) . ?
N3 C31 1.322(9) . ?
N3 C32 1.348(10) . ?
N4 C33 1.312(9) . ?
N4 C35 1.372(10) . ?
N5 C33 1.324(9) . ?
N5 C34 1.365(10) . ?
N5 C36 1.460(9) . ?
N6 C43 1.460(10) . ?
N6 C44 1.368(10) . ?
N6 C46 1.345(10) . ?
N7 C45 1.341(10) . ?
N7 C46 1.334(9) . ?
N8 C47 1.343(9) . ?
N8 C48 1.319(10) . ?
N9 N10 1.346(8) . ?
N9 C8 1.469(8) . ?
N9 C47 1.302(9) . ?
N10 C48 1.310(10) . ?
C1 Co2 2.494(7) 1_655 ?
C1 C2 1.494(10) . ?
C2 C3 1.357(10) . ?
C2 C7 1.413(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(10) . ?
C5 C6 1.438(9) . ?
C5 C8 1.516(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(10) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.519(9) . ?
C9 C10 1.432(10) . ?
C9 C14 1.400(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(10) . ?
C12 C13 1.372(10) . ?
C12 C15 1.523(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(10) . ?
C14 H14 0.9500 . ?
C15 Co1 2.470(7) 2_767 ?
C16 Co2 2.482(8) 2_656 ?
C16 C17 1.488(10) . ?
C17 C18 1.401(10) . ?
C17 C22 1.364(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(10) . ?
C20 C21 1.390(10) . ?
C20 C23 1.504(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(10) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.516(10) . ?
C24 C25 1.379(10) . ?
C24 C29 1.393(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(10) . ?
C27 C28 1.388(11) . ?
C27 C30 1.508(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.360(10) . ?
C29 H29 0.9500 . ?
C30 Co1 2.500(8) 1_455 ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.362(11) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.514(11) . ?
C37 C38 1.380(10) . ?
C37 C42 1.381(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.421(11) . ?
C40 C41 1.389(10) . ?
C40 C43 1.529(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(11) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C45 1.349(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O4 61.54(19) 2_767 2_767 ?
O3 Co1 O5 153.0(2) 2_767 1_655 ?
O3 Co1 O6 97.1(2) 2_767 1_655 ?
O3 Co1 C15 30.5(2) 2_767 2_767 ?
O3 Co1 C30 125.0(3) 2_767 1_655 ?
O4 Co1 O5 100.9(2) 2_767 1_655 ?
O4 Co1 C15 31.1(2) 2_767 2_767 ?
O4 Co1 C30 93.8(2) 2_767 1_655 ?
O5 Co1 C15 129.5(2) 1_655 2_767 ?
O5 Co1 C30 30.5(2) 1_655 1_655 ?
O6 Co1 O4 89.1(2) 1_655 2_767 ?
O6 Co1 O5 60.3(2) 1_655 1_655 ?
O6 Co1 C15 94.2(2) 1_655 2_767 ?
O6 Co1 C30 30.0(2) 1_655 1_655 ?
N3 Co1 O3 101.4(2) . 2_767 ?
N3 Co1 O4 85.8(2) . 2_767 ?
N3 Co1 O5 97.2(2) . 1_655 ?
N3 Co1 O6 155.5(2) . 1_655 ?
N3 Co1 C15 93.7(2) . 2_767 ?
N3 Co1 C30 126.6(3) . 1_655 ?
N4 Co1 O3 102.8(2) . 2_767 ?
N4 Co1 O4 164.2(2) . 2_767 ?
N4 Co1 O5 94.5(2) . 1_655 ?
N4 Co1 O6 95.6(2) . 1_655 ?
N4 Co1 N3 95.8(3) . . ?
N4 Co1 C15 133.2(2) . 2_767 ?
N4 Co1 C30 97.8(2) . 1_655 ?
C15 Co1 C30 112.5(2) 2_767 1_655 ?
O1 Co2 O2 60.53(18) 2_656 2_656 ?
O1 Co2 O7 147.1(2) 2_656 1_455 ?
O1 Co2 O8 94.8(2) 2_656 1_455 ?
O1 Co2 C1 122.1(2) 2_656 1_455 ?
O1 Co2 C16 30.1(2) 2_656 2_656 ?
O2 Co2 C1 91.1(2) 2_656 1_455 ?
O2 Co2 C16 30.5(2) 2_656 2_656 ?
O7 Co2 O2 95.5(2) 1_455 2_656 ?
O7 Co2 O8 60.4(2) 1_455 1_455 ?
O7 Co2 C1 29.5(2) 1_455 1_455 ?
O7 Co2 C16 123.1(2) 1_455 2_656 ?
O8 Co2 O2 89.3(2) 1_455 2_656 ?
O8 Co2 C1 31.0(2) 1_455 1_455 ?
O8 Co2 C16 92.7(2) 1_455 2_656 ?
N7 Co2 O1 103.2(2) . 2_656 ?
N7 Co2 O2 163.7(2) . 2_656 ?
N7 Co2 O7 99.5(2) . 1_455 ?
N7 Co2 O8 92.6(2) . 1_455 ?
N7 Co2 N8 97.3(2) . . ?
N7 Co2 C1 98.8(2) . 1_455 ?
N7 Co2 C16 133.3(2) . 2_656 ?
N8 Co2 O1 101.1(2) . 2_656 ?
N8 Co2 O2 86.5(2) . 2_656 ?
N8 Co2 O7 99.3(2) . 1_455 ?
N8 Co2 O8 158.8(2) . 1_455 ?
N8 Co2 C1 128.2(2) . 1_455 ?
N8 Co2 C16 94.1(2) . 2_656 ?
C16 Co2 C1 109.0(3) 2_656 1_455 ?
C16 O1 Co2 92.0(4) . 2_656 ?
C16 O2 Co2 86.2(4) . 2_656 ?
C15 O3 Co1 90.2(4) . 2_767 ?
C15 O4 Co1 88.3(4) . 2_767 ?
C30 O5 Co1 88.2(5) . 1_455 ?
C30 O6 Co1 90.8(5) . 1_455 ?
C1 O7 Co2 91.7(5) . 1_655 ?
C1 O8 Co2 86.5(4) . 1_655 ?
N2 N1 C23 121.1(6) . . ?
C31 N1 N2 109.2(6) . . ?
C31 N1 C23 129.7(6) . . ?
C32 N2 N1 101.4(6) . . ?
C31 N3 Co1 126.4(5) . . ?
C31 N3 C32 101.4(7) . . ?
C32 N3 Co1 131.7(5) . . ?
C33 N4 Co1 127.5(5) . . ?
C33 N4 C35 105.5(6) . . ?
C35 N4 Co1 126.8(5) . . ?
C33 N5 C34 107.5(6) . . ?
C33 N5 C36 127.3(7) . . ?
C34 N5 C36 125.1(7) . . ?
C44 N6 C43 124.7(7) . . ?
C46 N6 C43 126.9(7) . . ?
C46 N6 C44 107.0(7) . . ?
C45 N7 Co2 128.8(6) . . ?
C46 N7 Co2 124.4(5) . . ?
C46 N7 C45 105.5(7) . . ?
C47 N8 Co2 123.3(5) . . ?
C48 N8 Co2 133.1(5) . . ?
C48 N8 C47 103.6(6) . . ?
N10 N9 C8 120.3(6) . . ?
C47 N9 N10 111.0(6) . . ?
C47 N9 C8 128.7(6) . . ?
C48 N10 N9 102.3(6) . . ?
O7 C1 Co2 58.8(4) . 1_655 ?
O7 C1 O8 121.0(7) . . ?
O7 C1 C2 120.7(7) . . ?
O8 C1 Co2 62.5(4) . 1_655 ?
O8 C1 C2 118.3(7) . . ?
C2 C1 Co2 175.7(5) . 1_655 ?
C3 C2 C1 120.5(7) . . ?
C3 C2 C7 119.7(7) . . ?
C7 C2 C1 119.7(6) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 C8 125.1(6) . . ?
C6 C5 C8 115.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
N9 C8 C5 110.6(5) . . ?
N9 C8 H8 106.8 . . ?
N9 C8 C9 112.4(5) . . ?
C5 C8 H8 106.8 . . ?
C5 C8 C9 112.9(6) . . ?
C9 C8 H8 106.8 . . ?
C10 C9 C8 119.6(6) . . ?
C14 C9 C8 121.7(6) . . ?
C14 C9 C10 118.3(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 C15 120.8(7) . . ?
C13 C12 C15 118.4(7) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(7) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(7) . . ?
C13 C14 H14 120.0 . . ?
O3 C15 Co1 59.3(4) . 2_767 ?
O3 C15 O4 119.9(6) . . ?
O3 C15 C12 121.8(7) . . ?
O4 C15 Co1 60.6(3) . 2_767 ?
O4 C15 C12 118.2(6) . . ?
C12 C15 Co1 177.1(5) . 2_767 ?
O1 C16 Co2 58.0(4) . 2_656 ?
O1 C16 O2 121.2(7) . . ?
O1 C16 C17 120.9(6) . . ?
O2 C16 Co2 63.3(4) . 2_656 ?
O2 C16 C17 117.8(7) . . ?
C17 C16 Co2 176.6(6) . 2_656 ?
C18 C17 C16 120.2(7) . . ?
C22 C17 C16 122.7(7) . . ?
C22 C17 C18 117.1(7) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 C23 119.6(6) . . ?
C21 C20 C23 121.3(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 118.8 . . ?
C21 C22 C17 122.4(7) . . ?
C21 C22 H22 118.8 . . ?
N1 C23 C20 111.7(5) . . ?
N1 C23 H23 105.5 . . ?
N1 C23 C24 109.2(6) . . ?
C20 C23 H23 105.5 . . ?
C20 C23 C24 118.5(6) . . ?
C24 C23 H23 105.5 . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 C29 118.3(7) . . ?
C29 C24 C23 120.4(7) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(8) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 118.2(7) . . ?
C26 C27 C30 123.0(7) . . ?
C28 C27 C30 118.8(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 H29 118.5 . . ?
C28 C29 C24 123.0(8) . . ?
C28 C29 H29 118.5 . . ?
O5 C30 Co1 61.3(4) . 1_455 ?
O5 C30 C27 119.1(7) . . ?
O6 C30 Co1 59.3(4) . 1_455 ?
O6 C30 O5 120.3(7) . . ?
O6 C30 C27 120.6(7) . . ?
C27 C30 Co1 176.1(5) . 1_455 ?
N1 C31 H31 124.4 . . ?
N3 C31 N1 111.1(6) . . ?
N3 C31 H31 124.4 . . ?
N2 C32 N3 116.8(7) . . ?
N2 C32 H32 121.6 . . ?
N3 C32 H32 121.6 . . ?
N4 C33 N5 112.0(7) . . ?
N4 C33 H33 124.0 . . ?
N5 C33 H33 124.0 . . ?
N5 C34 H34 127.0 . . ?
C35 C34 N5 105.9(7) . . ?
C35 C34 H34 127.0 . . ?
N4 C35 H35 125.5 . . ?
C34 C35 N4 109.1(7) . . ?
C34 C35 H35 125.5 . . ?
N5 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
N5 C36 C37 112.5(7) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C38 C37 C36 119.7(7) . . ?
C38 C37 C42 117.5(8) . . ?
C42 C37 C36 122.9(7) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.3(8) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(7) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C43 118.0(7) . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 C43 123.2(7) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(8) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 122.6(7) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
N6 C43 C40 110.3(6) . . ?
N6 C43 H43A 109.6 . . ?
N6 C43 H43B 109.6 . . ?
C40 C43 H43A 109.6 . . ?
C40 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N6 C44 H44 127.1 . . ?
C45 C44 N6 105.8(7) . . ?
C45 C44 H44 127.1 . . ?
N7 C45 C44 111.0(8) . . ?
N7 C45 H45 124.5 . . ?
C44 C45 H45 124.5 . . ?
N6 C46 H46 124.7 . . ?
N7 C46 N6 110.6(7) . . ?
N7 C46 H46 124.7 . . ?
N8 C47 H47 125.7 . . ?
N9 C47 N8 108.6(6) . . ?
N9 C47 H47 125.7 . . ?
N8 C48 H48 122.7 . . ?
N10 C48 N8 114.6(7) . . ?
N10 C48 H48 122.7 . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.000 873 377 ' '
2 0.104 0.564 0.340 14 1 ' '
3 0.459 0.619 0.400 31 5 ' '
4 0.544 0.381 0.600 31 7 ' '
5 0.900 0.436 0.661 14 2 ' '

_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_mo_20180272-zghy-6_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1834434'

_audit_update_record             
;
2018-11-28 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H46 Co4 N12 O17,4H2O,2CH3CN'
_chemical_formula_sum            'C72 H60 Co4 N14 O21'
_chemical_formula_weight         1693.08
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0501(10)
_cell_length_b                   38.764(5)
_cell_length_c                   11.9123(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.159(3)
_cell_angle_gamma                90
_cell_volume                     3619.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    173
_cell_measurement_theta_max      18.147
_cell_measurement_theta_min      2.360
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1067 before and 0.0756 after correction. The Ratio of minimum to maximum transmission is 0.8177. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.1518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9559
_reflns_number_total             14790
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         14790
_refine_ls_number_restraints     925
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2165
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(2)
 0.37(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C62) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C61) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C72)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Rotating group:
 O5(H5A,H5B)
5.b Ternary CH refined with riding coordinates:
 C8(H8), C20(H20), C44(H44), C59(H59)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C29(H29), C30(H30), C32(H32), C33(H33),
  C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C42(H42), C46(H46),
 C47(H47), C49(H49), C50(H50), C54(H54), C55(H55), C57(H57), C58(H58), C61(H61),
  C60(H60), C67(H67), C66(H66), C64(H64), C63(H63), C69(H69), C70(H70),
 C72(H72), C73(H73)
5.d Fitted pentagon refined as free rotating group:
 C43(N4,C42,N6,N5), C61(N1,C60,N3,N2)
5.e Fitted hexagon refined as free rotating group:
 C67(C66,C65,C64,C63,C62)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52495(12) 0.70866(2) -0.12339(8) 0.0292(2) Uani 1 1 d . U . . .
Co2 Co -0.12607(11) 0.48117(2) 0.44949(7) 0.0212(2) Uani 1 1 d . U . . .
Co3 Co 0.90436(12) 0.27855(2) 1.08030(8) 0.0309(2) Uani 1 1 d . U . . .
Co4 Co 1.58201(10) 0.50778(2) 0.53266(7) 0.0203(2) Uani 1 1 d . U . . .
O1 O -0.0413(8) 0.52952(15) 0.4728(5) 0.0542(17) Uani 1 1 d . U . . .
O2 O -0.2664(8) 0.55018(16) 0.5357(6) 0.0644(18) Uani 1 1 d . U . . .
O3 O 0.1925(8) 0.72931(14) -0.0643(4) 0.0484(16) Uani 1 1 d . U . . .
O4 O 0.4342(8) 0.70057(16) 0.0114(5) 0.0624(17) Uani 1 1 d . U . . .
O5 O 0.5934(7) 0.75792(14) -0.1074(5) 0.0515(17) Uani 1 1 d . U . . .
H5A H 0.6103 0.7668 -0.1732 0.077 Uiso 1 1 d GR . . . .
H5B H 0.6962 0.7606 -0.0603 0.077 Uiso 1 1 d GR . . . .
O6 O 0.7513(8) 0.68839(16) -0.1213(5) 0.0607(18) Uani 1 1 d . U . . .
O7 O 0.5616(9) 0.6483(2) -0.1779(8) 0.097(3) Uani 1 1 d . U . . .
O8 O 1.7221(7) 0.49843(16) 0.2977(5) 0.0521(17) Uani 1 1 d . U . . .
O9 O 1.4946(7) 0.51653(14) 0.3593(5) 0.0490(16) Uani 1 1 d . U . . .
O10 O 1.4963(8) 0.45804(14) 0.5117(5) 0.0515(16) Uani 1 1 d . U . . .
O11 O 1.7127(8) 0.43891(15) 0.4411(5) 0.0619(17) Uani 1 1 d . U . . .
O12 O 1.1038(7) 0.28080(15) 0.9994(4) 0.0475(14) Uani 1 1 d . U . . .
O13 O 0.8560(7) 0.29016(15) 0.8815(5) 0.0521(16) Uani 1 1 d . U . . .
O14 O 0.8775(7) 0.33585(14) 0.1192(6) 0.0540(17) Uani 1 1 d . U . . .
O15 O 0.6703(7) 0.29810(13) 0.0959(5) 0.0510(16) Uani 1 1 d . U . . .
O16 O -0.0480(8) 0.47101(16) -0.3813(5) 0.0559(17) Uani 1 1 d . U . . .
O17 O -0.2606(8) 0.49366(16) -0.3151(5) 0.0561(17) Uani 1 1 d . U . . .
N7 N 0.0851(10) 0.41083(17) 0.2603(6) 0.0556(18) Uani 1 1 d . U . . .
N8 N 0.1759(8) 0.44048(13) 0.2468(5) 0.0294(13) Uani 1 1 d . U . . .
N9 N 0.0409(8) 0.45558(18) 0.3753(5) 0.0419(16) Uani 1 1 d . U . . .
N10 N 0.2002(9) 0.70945(16) 0.5508(5) 0.0429(17) Uani 1 1 d . U . . .
N11 N 0.2333(10) 0.74300(16) 0.5610(6) 0.052(2) Uani 1 1 d . U . . .
N12 N 0.3728(8) 0.71410(16) 0.7172(5) 0.0409(17) Uani 1 1 d . U . . .
C1 C 0.2966(11) 0.7131(2) 0.0193(7) 0.049(2) Uani 1 1 d . U . . .
C2 C 0.2416(11) 0.7075(2) 0.1315(6) 0.047(2) Uani 1 1 d . U . . .
C3 C 0.0651(11) 0.7065(2) 0.1290(7) 0.050(2) Uani 1 1 d . U . . .
H3 H -0.0188 0.7086 0.0590 0.060 Uiso 1 1 calc R . . . .
C4 C 0.0209(12) 0.7023(2) 0.2340(7) 0.048(2) Uani 1 1 d . U . . .
H4 H -0.0962 0.7000 0.2351 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1400(12) 0.7013(2) 0.3358(7) 0.050(2) Uani 1 1 d . U . . .
C6 C 0.3127(12) 0.7028(2) 0.3384(7) 0.057(2) Uani 1 1 d . U . . .
H6 H 0.3939 0.7021 0.4100 0.069 Uiso 1 1 calc R . . . .
C7 C 0.3687(13) 0.7056(2) 0.2328(7) 0.058(2) Uani 1 1 d . U . . .
H7 H 0.4864 0.7060 0.2318 0.070 Uiso 1 1 calc R . . . .
C8 C 0.0744(11) 0.6959(2) 0.4473(6) 0.0432(19) Uani 1 1 d . U . . .
H8 H -0.0321 0.7099 0.4391 0.052 Uiso 1 1 calc R . . . .
C9 C 0.2780(11) 0.69237(19) 0.6442(6) 0.041(2) Uani 1 1 d . U . . .
H9 H 0.2674 0.6684 0.6568 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3392(12) 0.7452(2) 0.6633(7) 0.048(2) Uani 1 1 d . U . . .
H10 H 0.3871 0.7663 0.6961 0.058 Uiso 1 1 calc R . . . .
C11 C 0.0265(12) 0.6581(2) 0.4639(7) 0.0480(19) Uani 1 1 d . U . . .
C12 C -0.1168(12) 0.6514(2) 0.5077(8) 0.056(2) Uani 1 1 d . U . . .
H12 H -0.1831 0.6698 0.5268 0.067 Uiso 1 1 calc R . . . .
C13 C -0.1607(14) 0.6180(2) 0.5228(8) 0.064(2) Uani 1 1 d . U . . .
H13 H -0.2575 0.6132 0.5532 0.076 Uiso 1 1 calc R . . . .
C14 C -0.0653(12) 0.5912(2) 0.4941(6) 0.0470(19) Uani 1 1 d . U . . .
C15 C 0.0717(13) 0.5965(2) 0.4522(9) 0.061(2) Uani 1 1 d . U . . .
H15 H 0.1359 0.5777 0.4331 0.073 Uiso 1 1 calc R . . . .
C16 C 0.1213(12) 0.6325(2) 0.4360(8) 0.057(2) Uani 1 1 d . U . . .
H16 H 0.2187 0.6374 0.4064 0.068 Uiso 1 1 calc R . . . .
C17 C -0.1250(12) 0.5542(2) 0.5036(7) 0.0472(19) Uani 1 1 d . U . . .
C18 C 0.1541(10) 0.4656(2) 0.3168(6) 0.0375(17) Uani 1 1 d . U . . .
H18 H 0.2102 0.4873 0.3240 0.045 Uiso 1 1 calc R . . . .
C19 C 0.0021(12) 0.4229(2) 0.3357(8) 0.060(2) Uani 1 1 d . U . . .
H19 H -0.0809 0.4094 0.3611 0.072 Uiso 1 1 calc R . . . .
C20 C 0.2773(10) 0.44191(18) 0.1574(7) 0.0367(17) Uani 1 1 d . U . . .
H20 H 0.3523 0.4626 0.1780 0.044 Uiso 1 1 calc R . . . .
C22 C 0.1611(9) 0.45066(19) 0.0393(6) 0.0367(17) Uani 1 1 d . U . . .
C27 C -0.1204(9) 0.47753(19) -0.3009(6) 0.0351(17) Uani 1 1 d . U . . .
C28 C 0.4014(10) 0.41173(17) 0.1576(6) 0.0335(16) Uani 1 1 d . U . . .
C29 C 0.3218(11) 0.37922(19) 0.1378(8) 0.046(2) Uani 1 1 d . U . . .
H29 H 0.2037 0.3762 0.1345 0.055 Uiso 1 1 calc R . . . .
C30 C 0.4312(11) 0.3504(2) 0.1226(8) 0.050(2) Uani 1 1 d . U . . .
H30 H 0.3852 0.3278 0.1092 0.060 Uiso 1 1 calc R . . . .
C31 C 0.6017(10) 0.35617(19) 0.1277(7) 0.0390(18) Uani 1 1 d . U . . .
C32 C 0.6655(12) 0.3906(2) 0.1420(8) 0.049(2) Uani 1 1 d . U . . .
H32 H 0.7806 0.3952 0.1399 0.058 Uiso 1 1 calc R . . . .
C33 C 0.5629(11) 0.4163(2) 0.1584(7) 0.047(2) Uani 1 1 d . U . . .
H33 H 0.6092 0.4388 0.1713 0.056 Uiso 1 1 calc R . . . .
C34 C 0.7233(10) 0.3281(2) 0.1162(7) 0.045(2) Uani 1 1 d . U . . .
C35 C 1.5807(10) 0.4349(2) 0.4775(6) 0.0409(18) Uani 1 1 d . U . . .
C36 C 1.5162(11) 0.3976(2) 0.4791(7) 0.0425(18) Uani 1 1 d . U . . .
C37 C 1.3705(11) 0.3910(2) 0.5151(7) 0.049(2) Uani 1 1 d . U . . .
H37 H 1.3072 0.4098 0.5351 0.059 Uiso 1 1 calc R . . . .
C38 C 1.3133(12) 0.3588(2) 0.5233(9) 0.059(2) Uani 1 1 d . U . . .
H38 H 1.2104 0.3554 0.5482 0.071 Uiso 1 1 calc R . . . .
C39 C 1.3993(10) 0.3311(2) 0.4969(7) 0.0403(18) Uani 1 1 d . U . . .
C40 C 1.5502(13) 0.3375(2) 0.4622(9) 0.068(2) Uani 1 1 d . U . . .
H40 H 1.6164 0.3186 0.4462 0.082 Uiso 1 1 calc R . . . .
C41 C 1.6050(11) 0.3705(2) 0.4507(8) 0.059(2) Uani 1 1 d . U . . .
H41 H 1.7049 0.3744 0.4228 0.071 Uiso 1 1 calc R . . . .
C43 C 1.1087(4) 0.23838(9) 0.2918(3) 0.051(2) Uani 1 1 d . U . . .
H43 H 1.0716 0.2165 0.2598 0.062 Uiso 1 1 calc R . . . .
N4 N 1.0549(6) 0.27093(10) 0.2419(3) 0.0446(18) Uani 1 1 d G U . . .
C42 C 1.1407(7) 0.29696(9) 0.3172(4) 0.051(2) Uani 1 1 d G U . . .
H42 H 1.1287 0.3211 0.3051 0.062 Uiso 1 1 calc R . . . .
N6 N 1.2474(7) 0.28049(12) 0.4136(4) 0.0412(15) Uani 1 1 d G U . . .
N5 N 1.2277(5) 0.24428(11) 0.3979(3) 0.0491(19) Uani 1 1 d G U . . .
C44 C 1.3527(11) 0.29327(19) 0.5177(6) 0.0420(18) Uani 1 1 d . U . . .
H44 H 1.4596 0.2792 0.5376 0.050 Uiso 1 1 calc R . . . .
C45 C 1.2625(11) 0.29069(18) 0.6132(7) 0.0418(18) Uani 1 1 d . U . . .
C46 C 1.0844(11) 0.2900(2) 0.5953(7) 0.051(2) Uani 1 1 d . U . . .
H46 H 1.0163 0.2905 0.5189 0.061 Uiso 1 1 calc R . . . .
C47 C 1.0056(12) 0.2885(2) 0.6880(7) 0.057(2) Uani 1 1 d . U . . .
H47 H 0.8847 0.2874 0.6738 0.068 Uiso 1 1 calc R . . . .
C48 C 1.1022(11) 0.28869(19) 0.8021(7) 0.0418(18) Uani 1 1 d . U . . .
C49 C 1.2832(11) 0.2879(2) 0.8193(7) 0.053(2) Uani 1 1 d . U . . .
H49 H 1.3517 0.2875 0.8956 0.063 Uiso 1 1 calc R . . . .
C50 C 1.3614(12) 0.2876(3) 0.7271(7) 0.064(3) Uani 1 1 d . U . . .
H50 H 1.4819 0.2854 0.7404 0.077 Uiso 1 1 calc R . . . .
C51 C 1.0168(11) 0.28665(18) 0.9005(7) 0.0425(18) Uani 1 1 d . U . . .
C52 C 1.5798(10) 0.51284(19) 0.2824(6) 0.0341(17) Uani 1 1 d . U . . .
C53 C 1.5011(11) 0.5268(2) 0.1681(6) 0.0395(18) Uani 1 1 d . U . . .
C54 C 1.3428(12) 0.5427(2) 0.1471(8) 0.060(2) Uani 1 1 d . U . . .
H54 H 1.2846 0.5443 0.2079 0.072 Uiso 1 1 calc R . . . .
C55 C 1.2691(14) 0.5561(3) 0.0437(9) 0.075(2) Uani 1 1 d . U . . .
H55 H 1.1561 0.5650 0.0276 0.090 Uiso 1 1 calc R . . . .
C56 C 1.3720(14) 0.5563(3) -0.0420(9) 0.077(2) Uani 1 1 d . U . . .
C57 C 1.5085(13) 0.5363(3) -0.0305(9) 0.069(2) Uani 1 1 d . U . . .
H57 H 1.5540 0.5314 -0.0956 0.082 Uiso 1 1 calc R . . . .
C58 C 1.5854(12) 0.5227(2) 0.0766(7) 0.053(2) Uani 1 1 d . U . . .
H58 H 1.6916 0.5110 0.0882 0.064 Uiso 1 1 calc R . . . .
C59 C 1.3226(15) 0.5782(3) -0.1581(10) 0.086(2) Uani 1 1 d . U . . .
H59 H 1.4033 0.5981 -0.1540 0.103 Uiso 1 1 calc R . . . .
C61 C 1.2994(6) 0.50780(14) -0.3503(4) 0.086(2) Uani 1 1 d . U . . .
H61 H 1.2694 0.4847 -0.3733 0.103 Uiso 1 1 calc R . . . .
N1 N 1.4081(8) 0.52966(16) -0.3971(5) 0.0543(18) Uani 1 1 d G U . . .
C60 C 1.4193(9) 0.56184(15) -0.3389(7) 0.094(3) Uani 1 1 d G U . . .
H60 H 1.4836 0.5813 -0.3529 0.113 Uiso 1 1 calc R . . . .
N3 N 1.3176(10) 0.55987(16) -0.2561(6) 0.084(2) Uani 1 1 d G U . . .
N2 N 1.2435(9) 0.52647(17) -0.2632(5) 0.119(3) Uani 1 1 d G U . . .
C67 C 1.1570(6) 0.62732(13) -0.1449(4) 0.080(2) Uani 1 1 d . U . . .
H67 H 1.2682 0.6371 -0.1303 0.095 Uiso 1 1 calc R . . . .
C66 C 1.0172(7) 0.64804(13) -0.1417(5) 0.064(2) Uani 1 1 d G U . . .
H66 H 1.0328 0.6719 -0.1249 0.076 Uiso 1 1 calc R . . . .
C65 C 0.8546(6) 0.63379(17) -0.1630(6) 0.0428(19) Uani 1 1 d G U . . .
C64 C 0.8318(7) 0.59882(18) -0.1876(6) 0.071(2) Uani 1 1 d G U . . .
H64 H 0.7206 0.5891 -0.2022 0.086 Uiso 1 1 calc R . . . .
C63 C 0.9715(8) 0.57810(14) -0.1907(7) 0.097(3) Uani 1 1 d G U . . .
H63 H 0.9559 0.5542 -0.2075 0.116 Uiso 1 1 calc R . . . .
C62 C 1.1342(7) 0.59235(13) -0.1694(6) 0.089(2) Uani 1 1 d G U . . .
C68 C 0.7146(10) 0.6565(2) -0.1505(7) 0.0472(19) Uani 1 1 d . U . . .
C69 C 0.2194(12) 0.4430(2) -0.0586(7) 0.056(2) Uani 1 1 d . U . . .
H69 H 0.3271 0.4320 -0.0506 0.067 Uiso 1 1 calc R . . . .
C70 C 0.1234(11) 0.4509(2) -0.1687(8) 0.054(2) Uani 1 1 d . U . . .
H70 H 0.1640 0.4443 -0.2345 0.065 Uiso 1 1 calc R . . . .
C71 C -0.0269(10) 0.46777(19) -0.1825(6) 0.0381(18) Uani 1 1 d . U . . .
C72 C -0.0918(11) 0.4749(2) -0.0881(7) 0.055(2) Uani 1 1 d . U . . .
H72 H -0.1985 0.4863 -0.0961 0.066 Uiso 1 1 calc R . . . .
C73 C 0.0060(12) 0.4648(2) 0.0226(8) 0.057(2) Uani 1 1 d . U . . .
H73 H -0.0417 0.4683 0.0877 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.935(6) . ?
Co1 O5 1.984(5) . ?
Co1 O6 1.979(7) . ?
Co1 N12 2.023(6) 1_554 ?
Co2 Co4 2.9373(12) 1_355 ?
Co2 O1 1.992(6) . ?
Co2 O8 2.051(5) 1_355 ?
Co2 O11 2.078(6) 1_355 ?
Co2 O16 2.009(5) 1_556 ?
Co2 N9 2.028(7) . ?
Co3 O3 2.055(6) 2_646 ?
Co3 O12 2.054(6) . ?
Co3 O13 2.354(6) . ?
Co3 O14 2.289(6) 1_556 ?
Co3 O15 2.078(6) 1_556 ?
Co3 C34 2.507(8) 1_556 ?
Co3 N4 2.05(2) 1_556 ?
Co4 Co2 2.9373(12) 1_755 ?
Co4 O2 2.042(6) 1_755 ?
Co4 O9 2.053(5) . ?
Co4 O10 2.044(6) . ?
Co4 O17 2.036(6) 1_756 ?
Co4 N1 1.98(4) 1_556 ?
O1 C17 1.271(11) . ?
O2 Co4 2.042(6) 1_355 ?
O2 C17 1.290(12) . ?
O3 Co3 2.055(5) 2_656 ?
O3 C1 1.307(10) . ?
O4 C1 1.232(10) . ?
O6 C68 1.300(10) . ?
O7 C68 1.242(10) . ?
O8 Co2 2.051(5) 1_755 ?
O8 C52 1.250(9) . ?
O9 C52 1.272(10) . ?
O10 C35 1.248(10) . ?
O11 Co2 2.078(6) 1_755 ?
O11 C35 1.245(10) . ?
O12 C51 1.247(9) . ?
O13 C51 1.270(10) . ?
O14 Co3 2.289(6) 1_554 ?
O14 C34 1.269(10) . ?
O15 Co3 2.078(6) 1_554 ?
O15 C34 1.245(9) . ?
O16 Co2 2.009(5) 1_554 ?
O16 C27 1.254(10) . ?
O17 Co4 2.036(6) 1_354 ?
O17 C27 1.268(9) . ?
N7 N8 1.391(9) . ?
N7 C19 1.321(12) . ?
N8 C18 1.319(9) . ?
N8 C20 1.483(10) . ?
N9 C18 1.326(10) . ?
N9 C19 1.363(11) . ?
N10 N11 1.328(9) . ?
N10 C8 1.501(10) . ?
N10 C9 1.323(9) . ?
N11 C10 1.321(10) . ?
N12 Co1 2.023(6) 1_556 ?
N12 C9 1.321(10) . ?
N12 C10 1.363(10) . ?
C1 C2 1.516(12) . ?
C2 C3 1.415(13) . ?
C2 C7 1.395(11) . ?
C3 C4 1.385(12) . ?
C4 C5 1.365(11) . ?
C5 C6 1.385(13) . ?
C5 C8 1.551(12) . ?
C6 C7 1.434(13) . ?
C8 C11 1.538(11) . ?
C11 C12 1.395(13) . ?
C11 C16 1.340(13) . ?
C12 C13 1.363(12) . ?
C13 C14 1.382(13) . ?
C14 C15 1.325(14) . ?
C14 C17 1.525(11) . ?
C15 C16 1.477(12) . ?
C20 C22 1.539(10) . ?
C20 C28 1.538(10) . ?
C22 C69 1.385(12) . ?
C22 C73 1.337(12) . ?
C27 C71 1.489(10) . ?
C28 C29 1.409(10) . ?
C28 C33 1.310(11) . ?
C29 C30 1.459(11) . ?
C30 C31 1.378(12) . ?
C31 C32 1.426(11) . ?
C31 C34 1.490(11) . ?
C32 C33 1.336(11) . ?
C34 Co3 2.507(8) 1_554 ?
C35 C36 1.539(11) . ?
C36 C37 1.363(12) . ?
C36 C41 1.355(12) . ?
C37 C38 1.339(11) . ?
C38 C39 1.353(12) . ?
C39 C40 1.392(13) . ?
C39 C44 1.549(11) . ?
C40 C41 1.369(13) . ?
C43 N4 1.4200 . ?
C43 N5 1.4200 . ?
N4 Co3 2.049(4) 1_554 ?
N4 C42 1.4200 . ?
C42 N6 1.4200 . ?
N6 N5 1.4200 . ?
N6 C44 1.422(8) . ?
C44 C45 1.486(12) . ?
C45 C46 1.401(12) . ?
C45 C50 1.413(11) . ?
C46 C47 1.395(12) . ?
C47 C48 1.404(11) . ?
C48 C49 1.425(12) . ?
C48 C51 1.490(12) . ?
C49 C50 1.385(13) . ?
C52 C53 1.468(10) . ?
C53 C54 1.387(12) . ?
C53 C58 1.418(12) . ?
C54 C55 1.343(13) . ?
C55 C56 1.455(16) . ?
C56 C57 1.324(15) . ?
C56 C59 1.596(16) . ?
C57 C58 1.389(13) . ?
C59 N3 1.360(13) . ?
C59 C62 1.589(13) . ?
C61 N1 1.4200 . ?
C61 N2 1.4200 . ?
N1 Co4 1.978(6) 1_554 ?
N1 C60 1.4200 . ?
C60 N3 1.4200 . ?
N3 N2 1.4200 . ?
C67 C66 1.3900 . ?
C67 C62 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C65 C68 1.464(10) . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C69 C70 1.396(12) . ?
C70 C71 1.353(12) . ?
C71 C72 1.372(12) . ?
C72 C73 1.428(12) . ?

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
O4 Co1 O5 103.0(3) . . ?
O4 Co1 O6 116.5(3) . . ?
O4 Co1 N12 122.3(3) . 1_554 ?
O5 Co1 N12 94.9(2) . 1_554 ?
O6 Co1 O5 98.4(3) . . ?
O6 Co1 N12 114.3(3) . 1_554 ?
O1 Co2 Co4 84.1(2) . 1_355 ?
O1 Co2 O8 86.1(2) . 1_355 ?
O1 Co2 O11 159.8(3) . 1_355 ?
O1 Co2 O16 91.5(2) . 1_556 ?
O1 Co2 N9 106.3(3) . . ?
O8 Co2 Co4 79.69(17) 1_355 1_355 ?
O8 Co2 O11 88.5(2) 1_355 1_355 ?
O11 Co2 Co4 75.77(18) 1_355 1_355 ?
O16 Co2 Co4 79.74(18) 1_556 1_355 ?
O16 Co2 O8 159.4(3) 1_556 1_355 ?
O16 Co2 O11 86.7(3) 1_556 1_355 ?
O16 Co2 N9 104.7(3) 1_556 . ?
N9 Co2 Co4 168.32(19) . 1_355 ?
N9 Co2 O8 95.5(2) . 1_355 ?
N9 Co2 O11 93.6(3) . 1_355 ?
O3 Co3 O13 96.4(2) 2_646 . ?
O3 Co3 O14 150.3(2) 2_646 1_556 ?
O3 Co3 O15 90.8(2) 2_646 1_556 ?
O3 Co3 C34 120.3(3) 2_646 1_556 ?
O12 Co3 O3 108.5(2) . 2_646 ?
O12 Co3 O13 59.2(2) . . ?
O12 Co3 O14 100.0(2) . 1_556 ?
O12 Co3 O15 148.0(2) . 1_556 ?
O12 Co3 C34 126.5(3) . 1_556 ?
O13 Co3 C34 93.2(2) . 1_556 ?
O14 Co3 O13 91.0(2) 1_556 . ?
O14 Co3 C34 30.2(2) 1_556 1_556 ?
O15 Co3 O13 94.3(2) 1_556 . ?
O15 Co3 O14 59.9(2) 1_556 1_556 ?
O15 Co3 C34 29.7(2) 1_556 1_556 ?
N4 Co3 O3 94.8(7) 1_556 2_646 ?
N4 Co3 O12 95.1(7) 1_556 . ?
N4 Co3 O13 154.1(7) 1_556 . ?
N4 Co3 O14 90.7(7) 1_556 1_556 ?
N4 Co3 O15 108.8(7) 1_556 1_556 ?
N4 Co3 C34 101.1(7) 1_556 1_556 ?
O2 Co4 Co2 76.6(2) 1_755 1_755 ?
O2 Co4 O9 87.2(2) 1_755 . ?
O2 Co4 O10 160.9(3) 1_755 . ?
O9 Co4 Co2 80.56(17) . 1_755 ?
O10 Co4 Co2 84.32(19) . 1_755 ?
O10 Co4 O9 90.2(2) . . ?
O17 Co4 Co2 79.77(18) 1_756 1_755 ?
O17 Co4 O2 87.3(3) 1_756 1_755 ?
O17 Co4 O9 160.3(3) 1_756 . ?
O17 Co4 O10 88.8(2) 1_756 . ?
N1 Co4 Co2 172.2(12) 1_556 1_755 ?
N1 Co4 O2 97.2(12) 1_556 1_755 ?
N1 Co4 O9 104.0(8) 1_556 . ?
N1 Co4 O10 101.8(12) 1_556 . ?
N1 Co4 O17 95.5(8) 1_556 1_756 ?
C17 O1 Co2 124.1(6) . . ?
C17 O2 Co4 130.9(6) . 1_355 ?
C1 O3 Co3 133.0(5) . 2_656 ?
C1 O4 Co1 121.0(6) . . ?
C68 O6 Co1 102.8(5) . . ?
C52 O8 Co2 128.1(5) . 1_755 ?
C52 O9 Co4 126.1(5) . . ?
C35 O10 Co4 121.6(6) . . ?
C35 O11 Co2 130.9(6) . 1_755 ?
C51 O12 Co3 96.9(5) . . ?
C51 O13 Co3 82.6(5) . . ?
C34 O14 Co3 84.4(4) . 1_554 ?
C34 O15 Co3 94.6(5) . 1_554 ?
C27 O16 Co2 129.3(5) . 1_554 ?
C27 O17 Co4 127.3(5) . 1_354 ?
C19 N7 N8 98.4(6) . . ?
N7 N8 C20 120.2(6) . . ?
C18 N8 N7 112.8(6) . . ?
C18 N8 C20 126.9(6) . . ?
C18 N9 Co2 133.5(6) . . ?
C18 N9 C19 102.8(7) . . ?
C19 N9 Co2 118.9(6) . . ?
N11 N10 C8 120.1(6) . . ?
C9 N10 N11 111.5(6) . . ?
C9 N10 C8 128.1(7) . . ?
C10 N11 N10 102.8(6) . . ?
C9 N12 Co1 133.4(5) . 1_556 ?
C9 N12 C10 103.3(6) . . ?
C10 N12 Co1 123.2(5) . 1_556 ?
O3 C1 C2 118.4(8) . . ?
O4 C1 O3 124.2(8) . . ?
O4 C1 C2 117.3(7) . . ?
C3 C2 C1 118.6(7) . . ?
C7 C2 C1 117.8(8) . . ?
C7 C2 C3 123.4(8) . . ?
C4 C3 C2 116.6(7) . . ?
C5 C4 C3 122.2(9) . . ?
C4 C5 C6 121.1(8) . . ?
C4 C5 C8 117.3(8) . . ?
C6 C5 C8 121.5(7) . . ?
C5 C6 C7 119.9(8) . . ?
C2 C7 C6 116.6(9) . . ?
N10 C8 C5 111.0(7) . . ?
N10 C8 C11 111.7(6) . . ?
C11 C8 C5 112.5(7) . . ?
N12 C9 N10 109.0(7) . . ?
N11 C10 N12 113.3(7) . . ?
C12 C11 C8 118.7(8) . . ?
C16 C11 C8 120.1(8) . . ?
C16 C11 C12 121.3(8) . . ?
C13 C12 C11 119.3(9) . . ?
C12 C13 C14 120.4(10) . . ?
C13 C14 C17 119.2(9) . . ?
C15 C14 C13 122.2(8) . . ?
C15 C14 C17 118.5(8) . . ?
C14 C15 C16 117.9(9) . . ?
C11 C16 C15 118.9(9) . . ?
O1 C17 O2 123.8(7) . . ?
O1 C17 C14 119.3(8) . . ?
O2 C17 C14 116.7(8) . . ?
N8 C18 N9 108.8(7) . . ?
N7 C19 N9 117.0(8) . . ?
N8 C20 C22 110.2(6) . . ?
N8 C20 C28 115.7(6) . . ?
C28 C20 C22 115.3(6) . . ?
C69 C22 C20 118.1(7) . . ?
C73 C22 C20 125.4(7) . . ?
C73 C22 C69 116.5(8) . . ?
O16 C27 O17 123.5(7) . . ?
O16 C27 C71 116.8(7) . . ?
O17 C27 C71 119.6(7) . . ?
C29 C28 C20 114.2(7) . . ?
C33 C28 C20 122.8(7) . . ?
C33 C28 C29 122.3(7) . . ?
C28 C29 C30 116.2(7) . . ?
C31 C30 C29 119.6(7) . . ?
C30 C31 C32 119.0(7) . . ?
C30 C31 C34 123.1(7) . . ?
C32 C31 C34 117.8(7) . . ?
C33 C32 C31 119.8(8) . . ?
C28 C33 C32 123.0(8) . . ?
O14 C34 Co3 65.3(4) . 1_554 ?
O14 C34 C31 119.0(7) . . ?
O15 C34 Co3 55.7(4) . 1_554 ?
O15 C34 O14 121.0(7) . . ?
O15 C34 C31 119.8(7) . . ?
C31 C34 Co3 174.1(6) . 1_554 ?
O10 C35 C36 117.5(7) . . ?
O11 C35 O10 126.6(8) . . ?
O11 C35 C36 116.0(7) . . ?
C37 C36 C35 119.9(8) . . ?
C41 C36 C35 121.8(8) . . ?
C41 C36 C37 118.2(8) . . ?
C38 C37 C36 122.2(9) . . ?
C37 C38 C39 121.2(9) . . ?
C38 C39 C40 117.1(8) . . ?
C38 C39 C44 124.0(8) . . ?
C40 C39 C44 118.4(8) . . ?
C41 C40 C39 121.2(9) . . ?
C36 C41 C40 119.9(9) . . ?
N5 C43 N4 108.0 . . ?
C43 N4 Co3 125.5(2) . 1_554 ?
C43 N4 C42 108.0 . . ?
C42 N4 Co3 126.1(2) . 1_554 ?
N6 C42 N4 108.0 . . ?
C42 N6 C44 132.8(4) . . ?
N5 N6 C42 108.0 . . ?
N5 N6 C44 119.0(4) . . ?
N6 N5 C43 108.0 . . ?
N6 C44 C39 108.0(6) . . ?
N6 C44 C45 110.2(7) . . ?
C45 C44 C39 111.4(6) . . ?
C46 C45 C44 123.1(7) . . ?
C46 C45 C50 118.6(8) . . ?
C50 C45 C44 118.3(8) . . ?
C47 C46 C45 120.9(8) . . ?
C46 C47 C48 121.0(9) . . ?
C47 C48 C49 117.5(8) . . ?
C47 C48 C51 120.6(8) . . ?
C49 C48 C51 121.7(7) . . ?
C50 C49 C48 121.4(8) . . ?
C49 C50 C45 120.1(8) . . ?
O12 C51 O13 121.3(8) . . ?
O12 C51 C48 119.5(8) . . ?
O13 C51 C48 119.2(7) . . ?
O8 C52 O9 124.9(7) . . ?
O8 C52 C53 119.2(7) . . ?
O9 C52 C53 115.9(7) . . ?
C54 C53 C52 121.1(8) . . ?
C54 C53 C58 119.5(7) . . ?
C58 C53 C52 119.4(7) . . ?
C55 C54 C53 122.2(10) . . ?
C54 C55 C56 116.2(10) . . ?
C55 C56 C59 122.8(10) . . ?
C57 C56 C55 121.1(10) . . ?
C57 C56 C59 116.0(10) . . ?
C56 C57 C58 120.2(10) . . ?
C57 C58 C53 118.2(9) . . ?
N3 C59 C56 114.7(10) . . ?
N3 C59 C62 105.5(8) . . ?
C62 C59 C56 107.6(9) . . ?
N2 C61 N1 108.0 . . ?
C61 N1 Co4 118.0(3) . 1_554 ?
C60 N1 Co4 127.6(3) . 1_554 ?
C60 N1 C61 108.0 . . ?
N1 C60 N3 108.0 . . ?
C59 N3 C60 131.2(8) . . ?
C59 N3 N2 117.2(7) . . ?
C60 N3 N2 108.0 . . ?
C61 N2 N3 108.0 . . ?
C66 C67 C62 120.0 . . ?
C65 C66 C67 120.0 . . ?
C66 C65 C68 117.2(5) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C68 122.7(5) . . ?
C65 C64 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C67 C62 C59 103.9(5) . . ?
C63 C62 C59 136.0(5) . . ?
C63 C62 C67 120.0 . . ?
O6 C68 C65 117.8(7) . . ?
O7 C68 O6 117.7(8) . . ?
O7 C68 C65 124.1(8) . . ?
C22 C69 C70 121.5(8) . . ?
C71 C70 C69 120.6(9) . . ?
C70 C71 C27 118.9(8) . . ?
C70 C71 C72 119.7(8) . . ?
C72 C71 C27 121.4(7) . . ?
C71 C72 C73 118.0(8) . . ?
C22 C73 C72 123.4(9) . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.170 0.108 0.805 157 39 ' '
2 -0.140 0.387 0.791 162 42 ' '
3 -0.195 0.608 0.195 156 39 ' '
4 0.078 0.887 0.209 162 42 ' '
5 0.500 0.152 0.469 7 1 ' '
6 0.500 0.652 0.531 8 1 ' '

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(2)
2 0.37(2)

