# 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 
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data_mo_20180041-5_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1828835'
_audit_update_record             
;
2018-03-11 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Co N4 O4 S'
_chemical_formula_sum            'C25 H24 Co N4 O4 S'
_chemical_formula_weight         535.47
_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'
S S 0.1246 0.1234 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.212(5)
_cell_length_b                   14.092(5)
_cell_length_c                   16.780(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.617(9)
_cell_angle_gamma                90
_cell_volume                     2873.9(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.648
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0758 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.8964. 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    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23328
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         1.445
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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                3404
_reflns_number_total             5868
_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         1.688
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0966
_refine_ls_restrained_S_all      1.138
_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)+(0.1546P)²+4.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.3101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S3-C8AA
 1.7 with sigma of 0.02
 C13-C14
 1.5 with sigma of 0.02
 S3-C3AA
 1.7 with sigma of 0.02
 C8AA-C10 \\sim C13-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C2AA) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C0AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C16(0.65) H16(0.65) C15(0.65) H15(0.65) C14(0.65) C19(0.65)
 H19(0.65) C18(0.65) H18(0.65) S1(0.65) S3(0.35) C0AA(0.35) H0AA(0.35)
 C2AA(0.35) H2AA(0.35) C3AA(0.35) C4AA(0.35) H4AA(0.35) C5AA(0.35) H5AA(0.35)
 C13(0.65) H13A(0.65) H13B(0.65) C8AA(0.35) H8AA(0.35) H8AB(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C25(H25A,H25B), C2(H2A,H2B), C24(H24A,H24B), C13(H13A,H13B),
 C8AA(H8AA,H8AB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C23(H23), C4(H4), C8(H8), C9(H9), C21(H21), C22(H22),
 C11(H11), C3(H3), C16(H16), C15(H15), C19(H19), C18(H18), C0AA(H0AA),
 C2AA(H2AA), C4AA(H4AA), C5AA(H5AA)
5.c Fitted hexagon refined as free rotating group:
 C0AA(C2AA,C3AA,C4AA,C5AA,C17)
;
_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 0.0000 -0.10317(8) 0.2500 0.0500(4) Uani 1 2 d S T P . .
Co2 Co 1.0000 0.64123(10) 0.7500 0.0678(4) Uani 1 2 d S T P . .
O4 O 0.1102(4) -0.0055(3) 0.2864(2) 0.0635(11) Uani 1 1 d . . . . .
N1 N 0.0514(4) -0.1898(4) 0.1665(3) 0.0566(12) Uani 1 1 d . . . . .
O2 O 0.8758(4) 0.6063(4) 0.6594(4) 0.0849(15) Uani 1 1 d . . . . .
N3 N 0.9138(4) 0.7349(4) 0.8132(3) 0.0644(14) Uani 1 1 d . . . . .
N2 N 0.0411(5) -0.2972(4) 0.0712(3) 0.0691(15) Uani 1 1 d . . . . .
N4 N 0.8751(5) 0.8545(4) 0.8890(3) 0.0711(15) Uani 1 1 d . . . . .
C7 C 0.2602(4) 0.0444(4) 0.3749(4) 0.0526(14) Uani 1 1 d . . . . .
O3 O 0.2120(5) -0.1150(4) 0.3499(5) 0.112(2) Uani 1 1 d . . . . .
O1 O 0.8815(6) 0.5240(5) 0.7699(4) 0.115(2) Uani 1 1 d . U . . .
C6 C 0.1912(5) -0.0328(5) 0.3338(4) 0.0627(16) Uani 1 1 d . . . . .
C5 C -0.0152(6) -0.2461(4) 0.1197(4) 0.0603(15) Uani 1 1 d . . . . .
H5 H -0.0928 -0.2491 0.1209 0.072 Uiso 1 1 calc R . . . .
C1 C 0.0275(7) -0.4654(5) 0.0309(4) 0.074(2) Uani 1 1 d . . . . .
H1A H 0.0060 -0.4814 0.0846 0.089 Uiso 1 1 calc R . . . .
H1B H 0.1084 -0.4714 0.0323 0.089 Uiso 1 1 calc R . . . .
C12 C 0.2460(6) 0.1380(5) 0.3530(5) 0.0697(19) Uani 1 1 d . . . . .
H12 H 0.1947 0.1537 0.3088 0.084 Uiso 1 1 calc R . . . .
C20 C 0.8452(7) 0.5364(6) 0.6980(6) 0.081(2) Uani 1 1 d . . . . .
C23 C 0.9445(6) 0.8188(6) 0.8404(4) 0.0687(18) Uani 1 1 d . . . . .
H23 H 1.0089 0.8505 0.8270 0.082 Uiso 1 1 calc R . . . .
C4 C 0.1546(6) -0.2050(5) 0.1447(5) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.2199 -0.1743 0.1669 0.102 Uiso 1 1 calc R . . . .
C8 C 0.3356(5) 0.0234(6) 0.4395(4) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.3479 -0.0406 0.4557 0.091 Uiso 1 1 calc R . . . .
C9 C 0.3925(7) 0.0955(7) 0.4799(5) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.4436 0.0798 0.5243 0.111 Uiso 1 1 calc R . . . .
C25 C 0.9939(8) 0.9557(5) 0.9781(4) 0.081(2) Uani 1 1 d . . . . .
H25A H 1.0010 0.9023 1.0166 0.097 Uiso 1 1 calc R . . . .
H25B H 1.0543 0.9501 0.9430 0.097 Uiso 1 1 calc R . . . .
C21 C 0.8165(6) 0.7140(6) 0.8436(6) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.7730 0.6587 0.8333 0.105 Uiso 1 1 calc R . . . .
C10 C 0.3788(7) 0.1900(7) 0.4589(6) 0.104(3) Uani 1 1 d D . . . .
C2 C -0.0057(8) -0.3663(5) 0.0104(5) 0.087(2) Uani 1 1 d . . . . .
H2A H 0.0192 -0.3498 -0.0423 0.104 Uiso 1 1 calc R . . . .
H2B H -0.0869 -0.3618 0.0057 0.104 Uiso 1 1 calc R . . . .
C22 C 0.7943(6) 0.7886(7) 0.8919(6) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.7328 0.7934 0.9223 0.113 Uiso 1 1 calc R . . . .
C11 C 0.3043(6) 0.2094(6) 0.3937(6) 0.096(3) Uani 1 1 d . . . . .
H11 H 0.2931 0.2732 0.3767 0.115 Uiso 1 1 calc R . . . .
C3 C 0.1478(7) -0.2712(6) 0.0861(6) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.2075 -0.2954 0.0600 0.118 Uiso 1 1 calc R . . . .
C24 C 0.8856(7) 0.9474(7) 0.9276(5) 0.096(3) Uani 1 1 d . . . . .
H24A H 0.8246 0.9565 0.9616 0.115 Uiso 1 1 calc R . . . .
H24B H 0.8802 0.9977 0.8861 0.115 Uiso 1 1 calc R . . . .
C16 C 0.7428(11) 0.3877(9) 0.7112(9) 0.081(3) Uani 0.65 1 d . U . A 1
H16 H 0.7702 0.3855 0.7662 0.097 Uiso 0.65 1 calc R . . A 1
C15 C 0.6769(11) 0.3184(10) 0.6727(8) 0.091(4) Uani 0.65 1 d . U . A 1
H15 H 0.6653 0.2615 0.7011 0.109 Uiso 0.65 1 calc R . . A 1
C14 C 0.6300(11) 0.3264(9) 0.6002(8) 0.087(4) Uani 0.65 1 d D U . A 1
C19 C 0.6480(14) 0.4112(14) 0.5514(11) 0.101(4) Uani 0.65 1 d . U . A 1
H19 H 0.6129 0.4180 0.4986 0.121 Uiso 0.65 1 calc R . . A 1
C18 C 0.7177(10) 0.4797(14) 0.5852(8) 0.081(5) Uani 0.65 1 d . U . A 1
H18 H 0.7298 0.5363 0.5565 0.097 Uiso 0.65 1 calc R . . A 1
S1 S 0.4355(5) 0.2716(5) 0.5305(5) 0.164(2) Uani 0.65 1 d . U . A 1
S3 S 0.5553(6) 0.2760(6) 0.4729(5) 0.115(2) Uani 0.35 1 d D U . A 2
C0AA C 0.7485(13) 0.3725(7) 0.6722(7) 0.075(6) Uani 0.35 1 d . U . A 2
H0AA H 0.7798 0.3465 0.7215 0.090 Uiso 0.35 1 calc R . . A 2
C2AA C 0.6856(15) 0.3157(7) 0.6177(10) 0.098(8) Uani 0.35 1 d G U . A 2
H2AA H 0.6739 0.2508 0.6297 0.117 Uiso 0.35 1 calc R . . A 2
C3AA C 0.6398(13) 0.3537(13) 0.5456(9) 0.076(6) Uani 0.35 1 d DG U . A 2
C4AA C 0.6569(18) 0.4486(13) 0.5280(8) 0.133(14) Uani 0.35 1 d G U . A 2
H4AA H 0.6256 0.4746 0.4787 0.159 Uiso 0.35 1 calc R . . A 2
C5AA C 0.7199(15) 0.5055(8) 0.5825(8) 0.125(19) Uani 0.35 1 d G U . A 2
H5AA H 0.7316 0.5704 0.5705 0.150 Uiso 0.35 1 calc R . . A 2
C17 C 0.7657(6) 0.4674(6) 0.6546(5) 0.088(2) Uani 1 1 d G U . . .
C13 C 0.5580(9) 0.2368(8) 0.5612(7) 0.079(3) Uani 0.65 1 d D U . A 1
H13A H 0.5940 0.2103 0.5158 0.095 Uiso 0.65 1 calc R . . A 1
H13B H 0.5544 0.1863 0.6019 0.095 Uiso 0.65 1 calc R . . A 1
C8AA C 0.4450(9) 0.2981(8) 0.4868(7) 0.025(3) Uiso 0.35 1 d D U . A 2
H8AA H 0.4154 0.3514 0.4528 0.030 Uiso 0.35 1 calc R . . A 2
H8AB H 0.4388 0.3135 0.5438 0.030 Uiso 0.35 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.980(4) . ?
Co1 O4 1.980(4) 2 ?
Co1 N1 2.006(5) 2 ?
Co1 N1 2.006(5) . ?
Co2 O2 2.099(5) 2_756 ?
Co2 O2 2.098(5) . ?
Co2 N3 2.048(6) . ?
Co2 N3 2.048(6) 2_756 ?
Co2 O1 2.242(7) 2_756 ?
Co2 O1 2.242(7) . ?
Co2 C20 2.489(8) . ?
Co2 C20 2.489(8) 2_756 ?
O4 C6 1.267(7) . ?
N1 C5 1.334(7) . ?
N1 C4 1.363(9) . ?
O2 C20 1.255(10) . ?
N3 C23 1.308(9) . ?
N3 C21 1.371(9) . ?
N2 C5 1.329(8) . ?
N2 C2 1.484(9) . ?
N2 C3 1.353(10) . ?
N4 C23 1.332(9) . ?
N4 C22 1.361(10) . ?
N4 C24 1.460(10) . ?
C7 C6 1.501(9) . ?
C7 C12 1.376(9) . ?
C7 C8 1.384(9) . ?
O3 C6 1.211(8) . ?
O1 C20 1.257(10) . ?
C5 H5 0.9500 . ?
C1 C1 1.529(13) 3_545 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.485(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(10) . ?
C20 C17 1.510(10) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.353(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(13) . ?
C25 C25 1.449(14) 3_777 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.504(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(12) . ?
C10 C11 1.380(12) . ?
C10 S1 1.755(10) . ?
C10 C8AA 1.765(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 H22 0.9500 . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.385(18) . ?
C16 C17 1.515(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.297(18) . ?
C14 C19 1.48(2) . ?
C14 C13 1.638(12) . ?
C19 H19 0.9500 . ?
C19 C18 1.37(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.264(16) . ?
S1 C13 1.610(12) . ?
S3 C3AA 1.873(10) . ?
S3 C8AA 1.424(12) . ?
C0AA H0AA 0.9500 . ?
C0AA C2AA 1.3900 . ?
C0AA C17 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C3AA 1.3900 . ?
C3AA C4AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C4AA C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C17 1.3900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8AA H8AA 0.9900 . ?
C8AA H8AB 0.9900 . ?

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 91.9(3) . 2 ?
O4 Co1 N1 112.92(19) . . ?
O4 Co1 N1 117.23(19) 2 . ?
O4 Co1 N1 117.23(19) . 2 ?
O4 Co1 N1 112.92(19) 2 2 ?
N1 Co1 N1 105.0(3) . 2 ?
O2 Co2 O2 152.9(3) . 2_756 ?
O2 Co2 O1 98.6(2) 2_756 . ?
O2 Co2 O1 98.6(2) . 2_756 ?
O2 Co2 O1 60.3(2) 2_756 2_756 ?
O2 Co2 O1 60.3(2) . . ?
O2 Co2 C20 125.8(3) . 2_756 ?
O2 Co2 C20 30.3(2) 2_756 2_756 ?
O2 Co2 C20 125.8(3) 2_756 . ?
O2 Co2 C20 30.3(2) . . ?
N3 Co2 O2 98.9(2) . . ?
N3 Co2 O2 98.9(2) 2_756 2_756 ?
N3 Co2 O2 98.5(2) 2_756 . ?
N3 Co2 O2 98.5(2) . 2_756 ?
N3 Co2 N3 99.7(3) 2_756 . ?
N3 Co2 O1 91.5(3) 2_756 2_756 ?
N3 Co2 O1 91.5(3) . . ?
N3 Co2 O1 157.5(2) . 2_756 ?
N3 Co2 O1 157.5(2) 2_756 . ?
N3 Co2 C20 127.8(3) 2_756 . ?
N3 Co2 C20 127.8(3) . 2_756 ?
N3 Co2 C20 98.8(2) 2_756 2_756 ?
N3 Co2 C20 98.8(2) . . ?
O1 Co2 O1 85.1(4) . 2_756 ?
O1 Co2 C20 89.4(2) . 2_756 ?
O1 Co2 C20 30.2(2) . . ?
O1 Co2 C20 30.2(2) 2_756 2_756 ?
O1 Co2 C20 89.4(2) 2_756 . ?
C20 Co2 C20 107.2(4) 2_756 . ?
C6 O4 Co1 116.6(4) . . ?
C5 N1 Co1 124.0(4) . . ?
C5 N1 C4 106.0(5) . . ?
C4 N1 Co1 130.0(4) . . ?
C20 O2 Co2 92.3(5) . . ?
C23 N3 Co2 128.2(5) . . ?
C23 N3 C21 107.1(6) . . ?
C21 N3 Co2 124.2(5) . . ?
C5 N2 C2 126.1(7) . . ?
C5 N2 C3 106.7(6) . . ?
C3 N2 C2 127.1(7) . . ?
C23 N4 C22 105.7(7) . . ?
C23 N4 C24 125.3(7) . . ?
C22 N4 C24 129.0(7) . . ?
C12 C7 C6 121.5(6) . . ?
C12 C7 C8 118.1(6) . . ?
C8 C7 C6 120.3(6) . . ?
C20 O1 Co2 85.8(5) . . ?
O4 C6 C7 115.9(6) . . ?
O3 C6 O4 124.4(7) . . ?
O3 C6 C7 119.7(6) . . ?
N1 C5 H5 124.4 . . ?
N2 C5 N1 111.1(6) . . ?
N2 C5 H5 124.4 . . ?
C1 C1 H1A 109.5 3_545 . ?
C1 C1 H1B 109.5 3_545 . ?
H1A C1 H1B 108.1 . . ?
C2 C1 C1 110.5(8) . 3_545 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
O2 C20 Co2 57.4(4) . . ?
O2 C20 O1 120.6(7) . . ?
O2 C20 C17 117.8(8) . . ?
O1 C20 Co2 64.0(5) . . ?
O1 C20 C17 121.6(8) . . ?
C17 C20 Co2 169.1(6) . . ?
N3 C23 N4 112.2(6) . . ?
N3 C23 H23 123.9 . . ?
N4 C23 H23 123.9 . . ?
N1 C4 H4 126.0 . . ?
C3 C4 N1 108.0(7) . . ?
C3 C4 H4 126.0 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.0(7) . . ?
C10 C9 H9 118.5 . . ?
C25 C25 H25A 108.9 3_777 . ?
C25 C25 H25B 108.9 3_777 . ?
C25 C25 C24 113.2(9) 3_777 . ?
H25A C25 H25B 107.7 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
N3 C21 H21 126.7 . . ?
C22 C21 N3 106.5(7) . . ?
C22 C21 H21 126.7 . . ?
C9 C10 S1 115.2(7) . . ?
C9 C10 C8AA 136.2(8) . . ?
C11 C10 C9 116.5(7) . . ?
C11 C10 S1 126.8(8) . . ?
C11 C10 C8AA 106.8(8) . . ?
N2 C2 C1 112.3(6) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N4 C22 C21 108.4(7) . . ?
N4 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
C12 C11 C10 121.2(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N2 C3 C4 108.1(7) . . ?
N2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
N4 C24 C25 110.7(7) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C15 C16 H16 124.3 . . ?
C15 C16 C17 111.4(11) . . ?
C17 C16 H16 124.3 . . ?
C16 C15 H15 118.0 . . ?
C14 C15 C16 124.0(14) . . ?
C14 C15 H15 118.0 . . ?
C15 C14 C19 121.0(12) . . ?
C15 C14 C13 118.6(12) . . ?
C19 C14 C13 120.3(12) . . ?
C14 C19 H19 121.3 . . ?
C18 C19 C14 117.4(15) . . ?
C18 C19 H19 121.3 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(18) . . ?
C17 C18 H18 120.1 . . ?
C13 S1 C10 108.2(6) . . ?
C8AA S3 C3AA 103.6(8) . . ?
C2AA C0AA H0AA 120.0 . . ?
C2AA C0AA C17 120.0 . . ?
C17 C0AA H0AA 120.0 . . ?
C0AA C2AA H2AA 120.0 . . ?
C0AA C2AA C3AA 120.0 . . ?
C3AA C2AA H2AA 120.0 . . ?
C2AA C3AA S3 119.4(11) . . ?
C4AA C3AA S3 120.6(11) . . ?
C4AA C3AA C2AA 120.0 . . ?
C3AA C4AA H4AA 120.0 . . ?
C5AA C4AA C3AA 120.0 . . ?
C5AA C4AA H4AA 120.0 . . ?
C4AA C5AA H5AA 120.0 . . ?
C4AA C5AA C17 120.0 . . ?
C17 C5AA H5AA 120.0 . . ?
C20 C17 C16 109.0(8) . . ?
C18 C17 C20 125.1(12) . . ?
C18 C17 C16 125.6(12) . . ?
C0AA C17 C20 128.3(8) . . ?
C5AA C17 C20 110.9(8) . . ?
C5AA C17 C0AA 120.0 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
S1 C13 C14 109.8(9) . . ?
S1 C13 H13A 109.7 . . ?
S1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C10 C8AA H8AA 111.7 . . ?
C10 C8AA H8AB 111.7 . . ?
S3 C8AA C10 100.6(8) . . ?
S3 C8AA H8AA 111.7 . . ?
S3 C8AA H8AB 111.7 . . ?
H8AA C8AA H8AB 109.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.079 0.750 294.4 80.3 ?
2 0.500 -0.154 0.250 294.4 80.3 ?

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1828837'
_audit_update_record             
;
2018-03-11 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 Co N6 O4 S, 3(H2 O)'
_chemical_formula_sum            'C30 H27 Co N6 O7 S'
_chemical_formula_weight         674.56
_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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3482(4)
_cell_length_b                   18.4529(7)
_cell_length_c                   14.3356(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.578(7)
_cell_angle_gamma                90
_cell_volume                     2982.19(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.18
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         3.060
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.70932
_diffrn_source                   ?
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5564
_reflns_number_total             6834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.139
_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)+(0.0367P)²+2.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8'-C4
 3.2 with sigma of 0.01
 O6-H6A = O6-H6B
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(S1')=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(S1)=FVAR(1)
5.a Riding coordinates:
 O7(H7A,H7B), O6(H6A,H6B)
5.b Free rotating group:
 O5(H5A,H5B)
5.c Secondary CH2 refined with riding coordinates:
 C8'(H8'A,H8'B), C8(H8A,H8B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.25028(3) 0.51995(2) 0.44430(2) 0.03031(10) Uani 1 1 d . . . . .
O1 O 0.28610(17) 0.14775(12) 0.94900(14) 0.0512(5) Uani 1 1 d . . . . .
O2 O 0.19255(16) 0.04330(10) 0.92481(13) 0.0427(4) Uani 1 1 d . . . . .
O3 O -0.34600(19) 0.35850(12) 0.43304(17) 0.0617(6) Uani 1 1 d . . . . .
O4 O -0.18218(17) 0.42412(10) 0.43523(14) 0.0465(5) Uani 1 1 d . . . . .
N1 N 0.3828(3) 0.93853(14) 0.3841(2) 0.0630(8) Uani 1 1 d . . . . .
N2 N 0.28739(18) 0.83868(11) 0.33654(15) 0.0377(5) Uani 1 1 d . . . . .
N3 N 0.57914(16) 0.53362(11) 0.39224(15) 0.0342(5) Uani 1 1 d . . . . .
N4 N 0.41115(16) 0.58734(11) 0.34285(15) 0.0317(4) Uani 1 1 d . . . . .
N5 N -0.00484(16) 0.64721(11) 0.32870(14) 0.0311(4) Uani 1 1 d . . . . .
N6 N -0.15685(17) 0.58421(11) 0.36531(15) 0.0340(5) Uani 1 1 d . . . . .
C1 C 0.2314(2) 0.10356(15) 0.8961(2) 0.0382(6) Uani 1 1 d . . . . .
C2 C 0.2106(2) 0.11576(14) 0.79219(19) 0.0382(6) Uani 1 1 d . . . . .
C3 C 0.1210(2) 0.07905(16) 0.7378(2) 0.0472(7) Uani 1 1 d . . . . .
H3 H 0.0657 0.0529 0.7672 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1120(3) 0.08033(17) 0.6406(2) 0.0517(7) Uani 1 1 d D . . . .
C5 C 0.1954(3) 0.11894(15) 0.5956(2) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.2800(3) 0.15929(16) 0.6501(2) 0.0500(7) Uani 1 1 d . . . . .
H6 H 0.3326 0.1879 0.6210 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2875(3) 0.15778(16) 0.7470(2) 0.0466(7) Uani 1 1 d . . . . .
H7 H 0.3450 0.1854 0.7822 0.056 Uiso 1 1 calc R . . . .
C9 C -0.0207(2) 0.17368(15) 0.42894(18) 0.0399(6) Uani 1 1 d . . . . .
C10 C -0.1430(3) 0.16754(15) 0.4204(2) 0.0464(7) Uani 1 1 d . . . . .
H10 H -0.1782 0.1220 0.4147 0.056 Uiso 1 1 calc R . . . .
C11 C -0.2133(3) 0.22895(15) 0.4203(2) 0.0434(6) Uani 1 1 d . . . . .
H11 H -0.2954 0.2243 0.4142 0.052 Uiso 1 1 calc R . . . .
C12 C -0.1624(2) 0.29733(14) 0.42925(17) 0.0362(6) Uani 1 1 d . . . . .
C13 C -0.0401(2) 0.30266(14) 0.43696(19) 0.0400(6) Uani 1 1 d . . . . .
H13 H -0.0047 0.3482 0.4419 0.048 Uiso 1 1 calc R . . . .
C14 C 0.0305(2) 0.24165(15) 0.4374(2) 0.0435(6) Uani 1 1 d . . . . .
H14 H 0.1126 0.2463 0.4434 0.052 Uiso 1 1 calc R . . . .
C15 C -0.2377(3) 0.36387(15) 0.43262(18) 0.0410(6) Uani 1 1 d . . . . .
C16 C -0.0406(2) 0.58755(13) 0.37161(18) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.0103 0.5532 0.4018 0.039 Uiso 1 1 calc R . . . .
C17 C -0.1978(2) 0.64480(16) 0.3150(2) 0.0434(7) Uani 1 1 d . . . . .
H17 H -0.2772 0.6565 0.2988 0.052 Uiso 1 1 calc R . . . .
C18 C -0.1056(2) 0.68420(15) 0.29296(19) 0.0410(6) Uani 1 1 d . . . . .
H18 H -0.1090 0.7278 0.2601 0.049 Uiso 1 1 calc R . . . .
C19 C 0.11502(19) 0.66986(13) 0.32681(16) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.2030(2) 0.61773(13) 0.32997(17) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.1842 0.5687 0.3292 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3197(2) 0.64049(13) 0.33437(17) 0.0316(5) Uani 1 1 d . . . . .
C22 C 0.3486(2) 0.71329(14) 0.33265(18) 0.0350(6) Uani 1 1 d . . . . .
H22 H 0.4270 0.7279 0.3324 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2585(2) 0.76396(13) 0.33132(18) 0.0330(5) Uani 1 1 d . . . . .
C24 C 0.1408(2) 0.74294(14) 0.32881(17) 0.0333(5) Uani 1 1 d . . . . .
H24 H 0.0807 0.7773 0.3285 0.040 Uiso 1 1 calc R . . . .
C25 C 0.2229(3) 0.89611(15) 0.2964(2) 0.0440(6) Uani 1 1 d . . . . .
H25 H 0.1521 0.8938 0.2569 0.053 Uiso 1 1 calc R . . . .
C26 C 0.2828(3) 0.95612(16) 0.3259(2) 0.0536(8) Uani 1 1 d . . . . .
H26 H 0.2595 1.0031 0.3091 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3829(3) 0.86772(16) 0.3892(2) 0.0522(8) Uani 1 1 d . . . . .
H27 H 0.4411 0.8407 0.4245 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5164(2) 0.59313(14) 0.39589(19) 0.0360(6) Uani 1 1 d . . . . .
H28 H 0.5415 0.6340 0.4306 0.043 Uiso 1 1 calc R . . . .
C29 C 0.5104(2) 0.48716(14) 0.3337(2) 0.0396(6) Uani 1 1 d . . . . .
H29 H 0.5320 0.4405 0.3180 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4076(2) 0.51963(14) 0.3029(2) 0.0388(6) Uani 1 1 d . . . . .
H30 H 0.3459 0.5001 0.2623 0.047 Uiso 1 1 calc R . . . .
O5 O 0.5433(3) 0.6521(2) 0.1830(2) 0.1017(11) Uani 1 1 d . . . . .
H5A H 0.5179 0.6144 0.1530 0.153 Uiso 1 1 d G . . . .
H5B H 0.5410 0.6879 0.1456 0.153 Uiso 1 1 d G . . . .
O7 O 0.4756(2) 0.24225(12) 0.95914(18) 0.0659(6) Uani 1 1 d . . . . .
H7A H 0.4113 0.2073 0.9417 0.099 Uiso 1 1 d R . . . .
H7B H 0.5337 0.2096 0.9578 0.099 Uiso 1 1 d R . . . .
C8' C 0.046(3) 0.1050(18) 0.4206(8) 0.086(18) Uani 0.225(5) 1 d D U P A 2
H8'A H 0.0481 0.0937 0.3548 0.103 Uiso 0.225(5) 1 calc R . P A 2
H8'B H 0.0055 0.0658 0.4488 0.103 Uiso 0.225(5) 1 calc R . P A 2
C8 C 0.2058(10) 0.1146(8) 0.4887(10) 0.051(4) Uani 0.775(5) 1 d . . P A 1
H8A H 0.2632 0.0776 0.4774 0.061 Uiso 0.775(5) 1 calc R . P A 1
H8B H 0.2346 0.1606 0.4676 0.061 Uiso 0.775(5) 1 calc R . P A 1
S1' S 0.2005(13) 0.1119(9) 0.4794(12) 0.079(5) Uani 0.225(5) 1 d . . P A 2
S1 S 0.0621(2) 0.09319(11) 0.42026(8) 0.0498(5) Uani 0.775(5) 1 d . . P A 1
O6 O 0.4067(3) 0.96807(16) 0.5897(2) 0.0923(9) Uani 1 1 d D . . . .
H6A H 0.3998 0.9647 0.5190 0.139 Uiso 1 1 d DR . . . .
H6B H 0.4824 1.0005 0.5880 0.139 Uiso 1 1 d DR . . . .


_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 O2 1.9630(19) 2_556 ?
Co1 O4 1.9402(18) . ?
Co1 N3 2.0092(19) 1_455 ?
Co1 N6 2.022(2) . ?
O1 C1 1.232(3) . ?
O2 Co1 1.9631(19) 2_546 ?
O2 C1 1.281(3) . ?
O3 C15 1.234(3) . ?
O4 C15 1.276(3) . ?
N1 C26 1.368(4) . ?
N1 C27 1.309(4) . ?
N2 C23 1.417(3) . ?
N2 C25 1.376(3) . ?
N2 C27 1.358(3) . ?
N3 Co1 2.0092(19) 1_655 ?
N3 C28 1.313(3) . ?
N3 C29 1.377(3) . ?
N4 C21 1.423(3) . ?
N4 C28 1.344(3) . ?
N4 C30 1.373(3) . ?
N5 C16 1.346(3) . ?
N5 C18 1.379(3) . ?
N5 C19 1.426(3) . ?
N6 C16 1.313(3) . ?
N6 C17 1.382(3) . ?
C1 C2 1.498(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.383(4) . ?
C5 C8 1.552(15) . ?
C5 S1' 1.678(17) . ?
C6 C7 1.382(4) . ?
C9 C10 1.384(4) . ?
C9 C14 1.382(4) . ?
C9 C8' 1.49(3) . ?
C9 S1 1.769(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.383(4) . ?
C12 C15 1.500(4) . ?
C13 C14 1.381(4) . ?
C17 C18 1.341(4) . ?
C19 C20 1.383(3) . ?
C19 C24 1.379(3) . ?
C20 C21 1.384(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.387(3) . ?
C25 C26 1.342(4) . ?
C29 C30 1.340(3) . ?
C8' S1' 1.86(4) . ?
C8 S1 1.848(11) . ?

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
O2 Co1 N3 121.96(8) 2_556 1_455 ?
O2 Co1 N6 105.52(8) 2_556 . ?
O4 Co1 O2 99.92(8) . 2_556 ?
O4 Co1 N3 117.63(8) . 1_455 ?
O4 Co1 N6 104.98(9) . . ?
N3 Co1 N6 105.25(8) 1_455 . ?
C1 O2 Co1 114.11(17) . 2_546 ?
C15 O4 Co1 126.65(18) . . ?
C27 N1 C26 105.4(3) . . ?
C25 N2 C23 128.2(2) . . ?
C27 N2 C23 125.3(2) . . ?
C27 N2 C25 106.3(2) . . ?
C28 N3 Co1 126.44(17) . 1_655 ?
C28 N3 C29 105.8(2) . . ?
C29 N3 Co1 127.04(16) . 1_655 ?
C28 N4 C21 125.8(2) . . ?
C28 N4 C30 106.8(2) . . ?
C30 N4 C21 127.3(2) . . ?
C16 N5 C18 107.1(2) . . ?
C16 N5 C19 125.9(2) . . ?
C18 N5 C19 126.9(2) . . ?
C16 N6 Co1 125.18(17) . . ?
C16 N6 C17 105.8(2) . . ?
C17 N6 Co1 126.90(16) . . ?
O1 C1 O2 122.9(3) . . ?
O1 C1 C2 121.6(3) . . ?
O2 C1 C2 115.4(2) . . ?
C3 C2 C1 120.5(2) . . ?
C7 C2 C1 121.0(2) . . ?
C7 C2 C3 118.2(3) . . ?
C2 C3 C4 121.5(3) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 C8 124.1(5) . . ?
C4 C5 S1' 121.3(6) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 117.3(5) . . ?
C6 C5 S1' 120.1(6) . . ?
C7 C6 C5 121.0(3) . . ?
C6 C7 C2 120.9(3) . . ?
C10 C9 C8' 116.0(16) . . ?
C10 C9 S1 117.4(2) . . ?
C14 C9 C10 119.3(2) . . ?
C14 C9 C8' 124.5(16) . . ?
C14 C9 S1 123.2(2) . . ?
C9 C10 C11 120.3(3) . . ?
C10 C11 C12 120.7(3) . . ?
C11 C12 C15 121.0(2) . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 C15 120.6(2) . . ?
C14 C13 C12 121.2(3) . . ?
C13 C14 C9 120.1(3) . . ?
O3 C15 O4 124.0(3) . . ?
O3 C15 C12 120.4(3) . . ?
O4 C15 C12 115.7(2) . . ?
N6 C16 N5 111.1(2) . . ?
C18 C17 N6 109.7(2) . . ?
C17 C18 N5 106.3(2) . . ?
C20 C19 N5 118.8(2) . . ?
C24 C19 N5 119.1(2) . . ?
C24 C19 C20 121.9(2) . . ?
C19 C20 C21 118.3(2) . . ?
C20 C21 N4 118.7(2) . . ?
C20 C21 C22 121.4(2) . . ?
C22 C21 N4 119.9(2) . . ?
C23 C22 C21 118.7(2) . . ?
C22 C23 N2 119.4(2) . . ?
C22 C23 C24 121.3(2) . . ?
C24 C23 N2 119.3(2) . . ?
C19 C24 C23 118.3(2) . . ?
C26 C25 N2 106.2(3) . . ?
C25 C26 N1 110.5(3) . . ?
N1 C27 N2 111.6(3) . . ?
N3 C28 N4 111.2(2) . . ?
C30 C29 N3 109.5(2) . . ?
C29 C30 N4 106.7(2) . . ?
C9 C8' S1' 112(2) . . ?
C5 C8 S1 111.9(7) . . ?
C5 S1' C8' 108.5(11) . . ?
C9 S1 C8 103.1(5) . . ?

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

data_mo_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1828838'
_audit_update_record             
;
2018-03-11 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Co N6 O5'
_chemical_formula_weight         619.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5511(6)
_cell_length_b                   8.0670(5)
_cell_length_c                   29.2049(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.972(3)
_cell_angle_gamma                90
_cell_volume                     2680.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42837
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.708
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6208
_reflns_number_gt                5796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1580P)²+5.8430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6208
_refine_ls_number_parameters     392
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2332
_refine_ls_wR_factor_gt          0.2239
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.08612(5) 0.82006(8) 0.92139(2) 0.02354(19) Uani 1 1 d . . . . .
N2 N 0.3332(3) 1.1552(5) 0.89274(14) 0.0271(8) Uani 1 1 d . . . . .
N4 N 0.9242(3) 0.9219(5) 0.92475(14) 0.0275(8) Uani 1 1 d . . . . .
O1 O 0.0527(4) 0.6826(5) 0.86619(13) 0.0391(9) Uani 1 1 d . . . . .
O2 O 0.2358(4) 0.6824(6) 0.85168(15) 0.0474(11) Uani 1 1 d . . . . .
N3 N 0.7478(3) 1.0329(5) 0.90938(14) 0.0280(8) Uani 1 1 d . . . . .
N5 N 0.5570(4) 1.3662(6) 0.77836(15) 0.0359(10) Uani 1 1 d . . . . .
N1 N 0.1831(3) 1.0251(5) 0.91316(14) 0.0279(8) Uani 1 1 d . . . . .
O3 O -0.3947(4) -0.1935(6) 0.48008(15) 0.0505(11) Uani 1 1 d . . . . .
O4 O -0.2146(5) -0.1951(7) 0.46375(17) 0.0648(15) Uani 1 1 d . . . . .
C21 C 0.5405(4) 1.0990(6) 0.90144(17) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.5364 1.0392 0.9283 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8467(4) 0.9928(6) 0.89282(16) 0.0276(9) Uani 1 1 d . . . . .
H28 H 0.8580 1.0132 0.8626 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0178(5) 0.3596(7) 0.71720(18) 0.0336(11) Uani 1 1 d . . . . .
C27 C 0.8733(5) 0.9137(8) 0.96402(16) 0.0354(11) Uani 1 1 d . . . . .
H27 H 0.9083 0.8678 0.9922 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1684(4) 0.5037(7) 0.77008(17) 0.0311(10) Uani 1 1 d . . . . .
H7 H 0.2458 0.5400 0.7774 0.037 Uiso 1 1 calc R U . . .
C0AA C 0.1336(4) 0.4092(7) 0.72988(17) 0.0326(10) Uani 1 1 d . . . . .
H0AA H 0.1887 0.3796 0.7116 0.039 Uiso 1 1 calc R U . . .
C1 C 0.1324(4) 0.6442(6) 0.84220(16) 0.0286(9) Uani 1 1 d . . . . .
C2 C 0.0905(4) 0.5439(6) 0.79898(16) 0.0290(9) Uani 1 1 d . . . . .
C20 C 0.4428(4) 1.1767(6) 0.87720(16) 0.0276(9) Uani 1 1 d . . . . .
C24 C 0.5523(4) 1.2765(7) 0.82067(16) 0.0317(10) Uani 1 1 d . . . . .
C25 C 0.4457(4) 1.2687(7) 0.83706(17) 0.0304(10) Uani 1 1 d . . . . .
H25 H 0.3791 1.3229 0.8217 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2896(4) 1.0081(6) 0.90206(18) 0.0292(9) Uani 1 1 d . . . . .
H17 H 0.3284 0.9075 0.9010 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0873(5) 0.0757(8) 0.5849(2) 0.0399(12) Uani 1 1 d . . . . .
H15 H -0.0088 0.1072 0.5920 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6462(4) 1.1125(6) 0.88457(17) 0.0277(9) Uani 1 1 d . . . . .
C12 C -0.3215(5) -0.0164(7) 0.56226(18) 0.0352(11) Uani 1 1 d . . . . .
H12 H -0.3999 -0.0483 0.5551 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7654(5) 0.9820(8) 0.95555(17) 0.0375(12) Uani 1 1 d . . . . .
H26 H 0.7133 0.9929 0.9763 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1593(5) 1.1926(7) 0.9113(2) 0.0383(12) Uani 1 1 d . . . . .
H18 H 0.0910 1.2413 0.9178 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6520(4) 1.2009(7) 0.84403(18) 0.0339(11) Uani 1 1 d . . . . .
H23 H 0.7225 1.2086 0.8329 0.041 Uiso 1 1 calc R U . . .
C10 C -0.1642(5) 0.1189(6) 0.61471(18) 0.0323(10) Uani 1 1 d . . . . .
C8 C -0.0170(5) 0.2623(7) 0.67520(18) 0.0366(11) Uani 1 1 d . . . . .
H8 H 0.0420 0.2315 0.6589 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5093(6) 1.4997(9) 0.7133(2) 0.0490(15) Uani 1 1 d . . . . .
H6 H 0.4650 1.5492 0.6873 0.059 Uiso 1 1 calc R U . . .
C13 C -0.2450(5) -0.0575(6) 0.53253(17) 0.0341(10) Uani 1 1 d . . . . .
C9 C -0.1267(5) 0.2132(7) 0.65800(18) 0.0352(11) Uani 1 1 d . . . . .
H9 H -0.1848 0.2413 0.6750 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2513(5) 1.2759(7) 0.8986(2) 0.0378(12) Uani 1 1 d . . . . .
H19 H 0.2578 1.3897 0.8947 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4643(5) 1.4201(8) 0.74639(18) 0.0387(12) Uani 1 1 d . . . . .
H29 H 0.3850 1.4045 0.7474 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2860(6) -0.1546(7) 0.48890(18) 0.0386(12) Uani 1 1 d . . . . .
C14 C -0.1266(5) -0.0133(8) 0.5450(2) 0.0420(13) Uani 1 1 d . . . . .
H14 H -0.0734 -0.0446 0.5261 0.050 Uiso 1 1 calc R U . . .
C11 C -0.2820(5) 0.0725(7) 0.60303(17) 0.0351(11) Uani 1 1 d . . . . .
H11 H -0.3346 0.1010 0.6225 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0251(6) 0.4973(9) 0.7861(2) 0.0533(16) Uani 1 1 d . U . . .
H3 H -0.0794 0.5241 0.8050 0.064 Uiso 1 1 calc R U . . .
N31 N 0.6285(6) 1.4984(11) 0.7230(2) 0.0737(19) Uani 1 1 d . U . . .
C30 C 0.6530(7) 1.4173(13) 0.7634(3) 0.070(2) Uani 1 1 d . U . . .
H30 H 0.7289 1.3988 0.7792 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0609(6) 0.4108(10) 0.7454(2) 0.0550(17) Uani 1 1 d . U . . .
H4 H -0.1402 0.3860 0.7365 0.066 Uiso 1 1 calc R U . . .
O5 O 0.0124(10) -0.3442(14) 0.4894(3) 0.122(3) Uani 1 1 d G U . . .
H5A H -0.0058 -0.3100 0.5147 0.183 Uiso 1 1 d DG U . . .
H5B H -0.0396 -0.3133 0.4668 0.183 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O1 1.939(4) . ?
Co01 O3 1.974(4) 4_666 ?
Co01 N1 2.035(4) . ?
Co01 N4 2.060(4) 1_455 ?
N2 C17 1.335(6) . ?
N2 C19 1.389(6) . ?
N2 C20 1.428(6) . ?
N4 C28 1.308(6) . ?
N4 C27 1.378(6) . ?
N4 Co01 2.060(4) 1_655 ?
O1 C1 1.287(6) . ?
O2 C1 1.218(7) . ?
N3 C28 1.355(6) . ?
N3 C26 1.390(6) . ?
N3 C22 1.421(6) . ?
N5 C30 1.327(9) . ?
N5 C29 1.364(7) . ?
N5 C24 1.441(6) . ?
N1 C17 1.333(6) . ?
N1 C18 1.378(7) . ?
O3 C16 1.276(8) . ?
O3 Co01 1.974(4) 4_565 ?
O4 C16 1.240(8) . ?
C21 C20 1.375(7) . ?
C21 C22 1.398(6) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C5 C0AA 1.384(7) . ?
C5 C4 1.390(8) . ?
C5 C8 1.453(7) . ?
C27 C26 1.345(7) . ?
C27 H27 0.9300 . ?
C7 C2 1.375(7) . ?
C7 C0AA 1.399(6) . ?
C7 H7 0.9300 . ?
C0AA H0AA 0.9300 . ?
C1 C2 1.507(6) . ?
C2 C3 1.375(8) . ?
C20 C25 1.392(7) . ?
C24 C23 1.375(7) . ?
C24 C25 1.397(6) . ?
C25 H25 0.9300 . ?
C17 H17 0.9300 . ?
C15 C14 1.378(7) . ?
C15 C10 1.391(7) . ?
C15 H15 0.9300 . ?
C22 C23 1.393(7) . ?
C12 C13 1.382(8) . ?
C12 C11 1.397(7) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C18 C19 1.361(7) . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C10 C11 1.395(7) . ?
C10 C9 1.475(7) . ?
C8 C9 1.340(8) . ?
C8 H8 0.9300 . ?
C6 C29 1.338(8) . ?
C6 N31 1.357(9) . ?
C6 H6 0.9300 . ?
C13 C14 1.400(8) . ?
C13 C16 1.500(7) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C3 C4 1.380(9) . ?
C3 H3 0.9300 . ?
N31 C30 1.336(10) . ?
C30 H30 0.9300 . ?
C4 H4 0.9300 . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8497 . ?

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
O1 Co01 O3 113.73(19) . 4_666 ?
O1 Co01 N1 113.63(17) . . ?
O3 Co01 N1 122.77(18) 4_666 . ?
O1 Co01 N4 102.46(17) . 1_455 ?
O3 Co01 N4 97.54(19) 4_666 1_455 ?
N1 Co01 N4 101.79(16) . 1_455 ?
C17 N2 C19 108.0(4) . . ?
C17 N2 C20 124.0(4) . . ?
C19 N2 C20 127.9(4) . . ?
C28 N4 C27 106.0(4) . . ?
C28 N4 Co01 131.0(3) . 1_655 ?
C27 N4 Co01 122.9(3) . 1_655 ?
C1 O1 Co01 122.1(3) . . ?
C28 N3 C26 106.5(4) . . ?
C28 N3 C22 126.8(4) . . ?
C26 N3 C22 126.7(4) . . ?
C30 N5 C29 106.1(5) . . ?
C30 N5 C24 126.6(5) . . ?
C29 N5 C24 127.3(4) . . ?
C17 N1 C18 106.1(4) . . ?
C17 N1 Co01 119.7(3) . . ?
C18 N1 Co01 133.8(3) . . ?
C16 O3 Co01 105.2(4) . 4_565 ?
C20 C21 C22 118.2(4) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N4 C28 N3 111.4(4) . . ?
N4 C28 H28 124.3 . . ?
N3 C28 H28 124.3 . . ?
C0AA C5 C4 117.2(5) . . ?
C0AA C5 C8 119.7(5) . . ?
C4 C5 C8 123.1(5) . . ?
C26 C27 N4 110.0(4) . . ?
C26 C27 H27 125.0 . . ?
N4 C27 H27 125.0 . . ?
C2 C7 C0AA 121.4(5) . . ?
C2 C7 H7 119.3 . . ?
C0AA C7 H7 119.3 . . ?
C5 C0AA C7 120.4(5) . . ?
C5 C0AA H0AA 119.8 . . ?
C7 C0AA H0AA 119.8 . . ?
O2 C1 O1 125.5(5) . . ?
O2 C1 C2 119.1(4) . . ?
O1 C1 C2 115.4(4) . . ?
C3 C2 C7 118.4(5) . . ?
C3 C2 C1 122.1(5) . . ?
C7 C2 C1 119.4(4) . . ?
C21 C20 C25 122.6(4) . . ?
C21 C20 N2 118.4(4) . . ?
C25 C20 N2 119.0(4) . . ?
C23 C24 C25 121.4(5) . . ?
C23 C24 N5 119.7(4) . . ?
C25 C24 N5 118.9(5) . . ?
C20 C25 C24 117.6(5) . . ?
C20 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
N1 C17 N2 110.8(4) . . ?
N1 C17 H17 124.6 . . ?
N2 C17 H17 124.6 . . ?
C14 C15 C10 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 N3 120.5(4) . . ?
C21 C22 N3 118.6(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C27 C26 N3 106.0(4) . . ?
C27 C26 H26 127.0 . . ?
N3 C26 H26 127.0 . . ?
C19 C18 N1 109.6(5) . . ?
C19 C18 H18 125.2 . . ?
N1 C18 H18 125.2 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C15 C10 C11 118.8(5) . . ?
C15 C10 C9 122.7(5) . . ?
C11 C10 C9 118.5(5) . . ?
C9 C8 C5 125.6(5) . . ?
C9 C8 H8 117.2 . . ?
C5 C8 H8 117.2 . . ?
C29 C6 N31 110.7(6) . . ?
C29 C6 H6 124.7 . . ?
N31 C6 H6 124.7 . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 C16 121.1(5) . . ?
C14 C13 C16 120.3(5) . . ?
C8 C9 C10 126.3(5) . . ?
C8 C9 H9 116.8 . . ?
C10 C9 H9 116.8 . . ?
C18 C19 N2 105.6(5) . . ?
C18 C19 H19 127.2 . . ?
N2 C19 H19 127.2 . . ?
C6 C29 N5 106.9(5) . . ?
C6 C29 H29 126.6 . . ?
N5 C29 H29 126.6 . . ?
O4 C16 O3 123.2(5) . . ?
O4 C16 C13 119.7(6) . . ?
O3 C16 C13 117.1(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C30 N31 C6 103.8(6) . . ?
N5 C30 N31 112.5(7) . . ?
N5 C30 H30 123.8 . . ?
N31 C30 H30 123.8 . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
H5A O5 H5B 109.4 . . ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1828836'
_audit_update_record             
;
2018-03-11 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H28 Co N4 O4 S'
_chemical_formula_weight         731.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           ' Monoclinic'
_symmetry_space_group_name_H-M   ' C c'
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.370(4)
_cell_length_b                   12.624(3)
_cell_length_c                   15.050(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.507(2)
_cell_angle_gamma                90.00
_cell_volume                     3459.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3974
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      23.91

_exptl_crystal_description       block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8668
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4483
_reflns_number_gt                4070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0936P)²+2.6720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55939(4) 1.06658(5) 0.64110(5) 0.0460(2) Uani 1 1 d . . .
S1 S 0.62145(15) 0.4737(2) 0.9598(2) 0.0861(11) Uani 0.765(8) 1 d P A 1
S1' S 0.6738(6) 0.4070(8) 1.0194(9) 0.086(4) Uani 0.235(8) 1 d P A 2
O1 O 0.6121(8) 0.8854(10) 0.6649(13) 0.076(4) Uani 0.765(8) 1 d P A 1
O2 O 0.5718(6) 0.9617(12) 0.7500(9) 0.070(2) Uani 0.765(8) 1 d P A 1
O1' O 0.583(2) 0.961(4) 0.807(4) 0.114(17) Uani 0.235(8) 1 d P A 2
O2' O 0.598(2) 0.918(4) 0.678(5) 0.085(14) Uani 0.235(8) 1 d P A 2
O3 O 1.0010(3) 0.5650(4) 1.4719(5) 0.0856(16) Uani 1 1 d . . .
O4 O 0.9366(3) 0.5134(5) 1.5289(5) 0.0869(15) Uani 1 1 d . . .
N1 N 0.6561(2) 1.1195(4) 0.6716(4) 0.0471(10) Uani 1 1 d . A .
N2 N 0.7434(3) 1.1476(3) 0.6479(4) 0.0483(11) Uani 1 1 d . A .
N3 N 1.0316(3) 1.3062(4) 0.1952(4) 0.0505(11) Uani 1 1 d . . .
N4 N 0.9735(3) 1.2248(4) 0.2555(4) 0.0511(11) Uani 1 1 d . . .
C1 C 0.601(2) 0.883(4) 0.735(4) 0.061(5) Uani 0.765(8) 1 d P A 1
C2 C 0.6093(4) 0.7847(5) 0.7968(6) 0.0631(16) Uani 1 1 d . . .
C3 C 0.5660(11) 0.765(2) 0.8341(17) 0.068(4) Uani 0.765(8) 1 d P A 1
H3 H 0.5326 0.8163 0.8238 0.082 Uiso 0.765(8) 1 calc PR A 1
C4 C 0.5715(8) 0.6720(12) 0.8856(11) 0.061(3) Uani 0.765(8) 1 d P A 1
H4 H 0.5412 0.6594 0.9081 0.074 Uiso 0.765(8) 1 calc PR A 1
C5 C 0.6227(9) 0.5971(16) 0.9035(11) 0.055(4) Uani 0.765(8) 1 d P A 1
C6 C 0.6662(8) 0.6155(14) 0.8685(14) 0.064(3) Uani 0.765(8) 1 d P A 1
H6 H 0.7009 0.5653 0.8816 0.076 Uiso 0.765(8) 1 calc PR A 1
C7 C 0.6591(14) 0.708(3) 0.8137(14) 0.066(5) Uani 0.765(8) 1 d P A 1
H7 H 0.6879 0.7189 0.7884 0.079 Uiso 0.765(8) 1 calc PR A 1
C8 C 0.7061(5) 0.4108(5) 1.0009(6) 0.0406(16) Uani 0.765(8) 1 d P A 1
H8A H 0.7003 0.3344 0.9968 0.049 Uiso 0.765(8) 1 calc PR A 1
H8B H 0.7196 0.4321 0.9528 0.049 Uiso 0.765(8) 1 calc PR A 1
C1' C 0.589(8) 0.895(13) 0.751(13) 0.08(3) Uani 0.235(8) 1 d P A 2
C3' C 0.591(4) 0.749(7) 0.866(6) 0.077(18) Uani 0.235(8) 1 d P A 2
H3' H 0.5670 0.7937 0.8837 0.093 Uiso 0.235(8) 1 calc PR A 2
C4' C 0.609(4) 0.648(4) 0.908(4) 0.068(15) Uani 0.235(8) 1 d P A 2
H4' H 0.5962 0.6251 0.9529 0.082 Uiso 0.235(8) 1 calc PR A 2
C5' C 0.647(3) 0.579(5) 0.884(5) 0.072(14) Uani 0.235(8) 1 d P A 2
C6' C 0.665(3) 0.614(4) 0.816(4) 0.081(12) Uani 0.235(8) 1 d P A 2
H6' H 0.6903 0.5695 0.7993 0.097 Uiso 0.235(8) 1 calc PR A 2
C7' C 0.646(5) 0.715(9) 0.772(5) 0.074(17) Uani 0.235(8) 1 d P A 2
H7' H 0.6574 0.7364 0.7248 0.088 Uiso 0.235(8) 1 calc PR A 2
C8' C 0.6724(13) 0.4661(15) 0.9099(19) 0.041(5) Uani 0.235(8) 1 d P A 2
H8'1 H 0.7216 0.4629 0.9279 0.049 Uiso 0.235(8) 1 calc PR A 2
H8'2 H 0.6409 0.4238 0.8447 0.049 Uiso 0.235(8) 1 calc PR A 2
C9 C 0.7675(5) 0.4449(5) 1.1211(7) 0.074(2) Uani 1 1 d . . .
C10 C 0.7620(6) 0.4481(7) 1.2086(9) 0.100(3) Uani 1 1 d . A .
H10 H 0.7172 0.4295 1.1950 0.120 Uiso 1 1 calc R . .
C11 C 0.8176(5) 0.4767(8) 1.3136(8) 0.100(3) Uani 1 1 d . . .
H11 H 0.8097 0.4753 1.3679 0.120 Uiso 1 1 calc R A .
C12 C 0.8813(5) 0.5059(5) 1.3371(7) 0.076(2) Uani 1 1 d . A .
C13 C 0.8916(4) 0.5080(5) 1.2541(7) 0.080(2) Uani 1 1 d . . .
H13 H 0.9365 0.5294 1.2695 0.096 Uiso 1 1 calc R A .
C14 C 0.8330(5) 0.4772(5) 1.1446(7) 0.078(2) Uani 1 1 d . A .
H14 H 0.8402 0.4796 1.0896 0.093 Uiso 1 1 calc R . .
C15 C 0.9472(4) 0.5322(6) 1.4602(7) 0.0685(17) Uani 1 1 d . . .
C16 C 0.6741(3) 1.1139(4) 0.6022(5) 0.0484(12) Uani 1 1 d . . .
H16 H 0.6429 1.0897 0.5308 0.058 Uiso 1 1 calc R A .
C17 C 0.7161(3) 1.1596(4) 0.7669(5) 0.0445(11) Uani 1 1 d . . .
C18 C 0.7254(4) 1.1819(5) 0.8640(5) 0.0550(14) Uani 1 1 d . A .
H18 H 0.6876 1.1719 0.8719 0.066 Uiso 1 1 calc R . .
C19 C 0.7944(4) 1.2204(5) 0.9506(6) 0.0681(18) Uani 1 1 d . . .
H19 H 0.8029 1.2347 1.0177 0.082 Uiso 1 1 calc R A .
C20 C 0.8499(4) 1.2373(6) 0.9369(6) 0.079(2) Uani 1 1 d . A .
H20 H 0.8951 1.2628 0.9951 0.095 Uiso 1 1 calc R . .
C21 C 0.8393(4) 1.2170(6) 0.8383(6) 0.0681(18) Uani 1 1 d . . .
H21 H 0.8766 1.2287 0.8294 0.082 Uiso 1 1 calc R A .
C22 C 0.7718(3) 1.1789(5) 0.7539(5) 0.0513(13) Uani 1 1 d . A .
C23 C 0.7773(3) 1.1563(4) 0.5920(5) 0.0466(12) Uani 1 1 d . . .
C24 C 0.7711(3) 1.0765(4) 0.5259(5) 0.0510(13) Uani 1 1 d . A .
H24 H 0.7456 1.0151 0.5185 0.061 Uiso 1 1 calc R . .
C25 C 0.8024(3) 1.0867(4) 0.4704(5) 0.0468(13) Uani 1 1 d . . .
H25 H 0.7979 1.0320 0.4255 0.056 Uiso 1 1 calc R A .
C26 C 0.8407(3) 1.1777(4) 0.4805(5) 0.0444(11) Uani 1 1 d . A .
C27 C 0.8473(3) 1.2570(5) 0.5495(5) 0.0559(15) Uani 1 1 d . . .
H27 H 0.8742 1.3176 0.5593 0.067 Uiso 1 1 calc R A .
C28 C 0.8151(3) 1.2479(4) 0.6031(5) 0.0518(13) Uani 1 1 d . A .
H28 H 0.8185 1.3029 0.6469 0.062 Uiso 1 1 calc R . .
C29 C 0.8754(3) 1.1894(4) 0.4217(5) 0.0472(12) Uani 1 1 d . . .
C30 C 0.8425(3) 1.1464(5) 0.3179(5) 0.0573(15) Uani 1 1 d . A .
H30 H 0.7985 1.1095 0.2849 0.069 Uiso 1 1 calc R . .
C31 C 0.8756(4) 1.1586(5) 0.2637(5) 0.0572(14) Uani 1 1 d . . .
H31 H 0.8535 1.1302 0.1942 0.069 Uiso 1 1 calc R A .
C32 C 0.9397(3) 1.2116(4) 0.3118(5) 0.0515(14) Uani 1 1 d . A .
C33 C 0.9743(3) 1.2543(4) 0.4146(5) 0.0516(13) Uani 1 1 d . . .
H33 H 1.0191 1.2889 0.4473 0.062 Uiso 1 1 calc R A .
C34 C 0.9409(3) 1.2447(4) 0.4689(5) 0.0500(14) Uani 1 1 d . A .
H34 H 0.9628 1.2755 0.5373 0.060 Uiso 1 1 calc R . .
C35 C 1.0024(3) 1.3166(4) 0.2490(5) 0.0521(14) Uani 1 1 d . . .
H35 H 1.0015 1.3801 0.2795 0.062 Uiso 1 1 calc R . .
C36 C 1.0247(3) 1.1987(4) 0.1688(5) 0.0502(13) Uani 1 1 d . . .
C37 C 0.9886(3) 1.1466(4) 0.2061(5) 0.0481(12) Uani 1 1 d . . .
C38 C 0.9729(4) 1.0410(5) 0.1902(6) 0.0623(16) Uani 1 1 d . . .
H38 H 0.9471 1.0076 0.2134 0.075 Uiso 1 1 calc R . .
C39 C 0.9973(4) 0.9871(6) 0.1380(7) 0.077(2) Uani 1 1 d . . .
H39 H 0.9881 0.9148 0.1262 0.092 Uiso 1 1 calc R . .
C40 C 1.0353(5) 1.0358(6) 0.1020(7) 0.080(2) Uani 1 1 d . . .
H40 H 1.0516 0.9958 0.0680 0.096 Uiso 1 1 calc R . .
C41 C 1.0489(4) 1.1415(5) 0.1161(6) 0.0672(18) Uani 1 1 d . . .
H41 H 1.0737 1.1748 0.0913 0.081 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 O2 1.996(11) . ?
Co1 O2' 2.01(5) . ?
Co1 N1 2.046(4) . ?
Co1 N3 2.054(4) 4_475 ?
Co1 O3 2.080(7) 3_454 ?
Co1 O4 2.337(6) 3_454 ?
Co1 C15 2.441(9) 3_454 ?
S1 C5 1.78(2) . ?
S1 C8 1.800(9) . ?
S1' C8' 1.79(2) . ?
S1' C9 1.799(14) . ?
O1 C1 1.21(4) . ?
O2 C1 1.28(4) . ?
O1' C1' 1.25(12) . ?
O2' C1' 1.25(16) . ?
O3 C15 1.186(9) . ?
O3 Co1 2.080(7) 3_546 ?
O4 C15 1.211(8) . ?
O4 Co1 2.337(6) 3_546 ?
N1 C16 1.321(6) . ?
N1 C17 1.370(7) . ?
N2 C16 1.347(7) . ?
N2 C22 1.389(8) . ?
N2 C23 1.429(6) . ?
N3 C35 1.309(7) . ?
N3 C36 1.397(7) . ?
N3 Co1 2.054(4) 4_574 ?
N4 C35 1.358(7) . ?
N4 C37 1.390(7) . ?
N4 C32 1.436(7) . ?
C1 C2 1.50(6) . ?
C2 C7 1.38(3) . ?
C2 C3' 1.39(10) . ?
C2 C7' 1.39(11) . ?
C2 C3 1.40(3) . ?
C2 C1' 1.50(17) . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.37(2) . ?
C6 C7 1.39(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.567(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3' C4' 1.38(10) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.38(9) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.38(8) . ?
C5' C8' 1.50(7) . ?
C6' C7' 1.38(12) . ?
C6' H6' 0.9300 . ?
C7' H7' 0.9300 . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9 C14 1.357(12) . ?
C9 C10 1.392(14) . ?
C10 C11 1.374(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.307(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(12) . ?
C12 C15 1.595(12) . ?
C13 C14 1.441(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 Co1 2.441(9) 3_546 ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 C22 1.389(8) . ?
C18 C19 1.407(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9300 . ?
C23 C24 1.364(8) . ?
C23 C28 1.384(8) . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(8) . ?
C26 C29 1.486(7) . ?
C27 C28 1.363(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.389(8) . ?
C29 C30 1.394(9) . ?
C30 C31 1.392(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.349(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(9) . ?
C33 C34 1.397(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.388(8) . ?
C36 C41 1.394(9) . ?
C37 C38 1.363(8) . ?
C38 C39 1.371(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.356(11) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

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
O2 Co1 O2' 47(2) . . ?
O2 Co1 N1 114.0(4) . . ?
O2' Co1 N1 90.7(17) . . ?
O2 Co1 N3 97.1(5) . 4_475 ?
O2' Co1 N3 143(2) . 4_475 ?
N1 Co1 N3 100.39(18) . 4_475 ?
O2 Co1 O3 133.5(4) . 3_454 ?
O2' Co1 O3 101.3(17) . 3_454 ?
N1 Co1 O3 96.2(2) . 3_454 ?
N3 Co1 O3 111.9(2) 4_475 3_454 ?
O2 Co1 O4 87.0(4) . 3_454 ?
O2' Co1 O4 94.0(14) . 3_454 ?
N1 Co1 O4 154.5(2) . 3_454 ?
N3 Co1 O4 90.7(2) 4_475 3_454 ?
O3 Co1 O4 58.3(2) 3_454 3_454 ?
O2 Co1 C15 111.1(4) . 3_454 ?
O2' Co1 C15 98.2(13) . 3_454 ?
N1 Co1 C15 125.2(2) . 3_454 ?
N3 Co1 C15 103.2(2) 4_475 3_454 ?
O3 Co1 C15 29.0(2) 3_454 3_454 ?
O4 Co1 C15 29.3(2) 3_454 3_454 ?
C5 S1 C8 104.2(7) . . ?
C8' S1' C9 93.5(10) . . ?
C1 O2 Co1 102(2) . . ?
C1' O2' Co1 101(7) . . ?
C15 O3 Co1 92.6(5) . 3_546 ?
C15 O4 Co1 80.2(5) . 3_546 ?
C16 N1 C17 106.5(4) . . ?
C16 N1 Co1 125.0(4) . . ?
C17 N1 Co1 128.4(3) . . ?
C16 N2 C22 107.4(4) . . ?
C16 N2 C23 124.8(5) . . ?
C22 N2 C23 127.6(5) . . ?
C35 N3 C36 105.1(4) . . ?
C35 N3 Co1 122.8(4) . 4_574 ?
C36 N3 Co1 131.0(3) . 4_574 ?
C35 N4 C37 107.1(4) . . ?
C35 N4 C32 125.2(5) . . ?
C37 N4 C32 127.5(4) . . ?
O1 C1 O2 121(4) . . ?
O1 C1 C2 123(3) . . ?
O2 C1 C2 115(2) . . ?
C7 C2 C3' 101(3) . . ?
C7 C2 C7' 22(3) . . ?
C3' C2 C7' 117(5) . . ?
C7 C2 C3 118.4(15) . . ?
C3' C2 C3 22(2) . . ?
C7' C2 C3 130(4) . . ?
C7 C2 C1 119.2(16) . . ?
C3' C2 C1 139(4) . . ?
C7' C2 C1 104(4) . . ?
C3 C2 C1 122.3(15) . . ?
C7 C2 C1' 137(4) . . ?
C3' C2 C1' 120(5) . . ?
C7' C2 C1' 122(5) . . ?
C3 C2 C1' 105(4) . . ?
C1 C2 C1' 18(4) . . ?
C4 C3 C2 121.5(15) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.1(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.1(16) . . ?
C6 C5 S1 122.8(16) . . ?
C4 C5 S1 116.7(13) . . ?
C5 C6 C7 120.7(17) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 S1 108.5(5) . . ?
C9 C8 H8A 110.0 . . ?
S1 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
S1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O1' C1' O2' 125(10) . . ?
O1' C1' C2 116(10) . . ?
O2' C1' C2 117(8) . . ?
C4' C3' C2 121(7) . . ?
C4' C3' H3' 119.6 . . ?
C2 C3' H3' 119.6 . . ?
C3' C4' C5' 121(6) . . ?
C3' C4' H4' 119.3 . . ?
C5' C4' H4' 119.3 . . ?
C4' C5' C6' 118(5) . . ?
C4' C5' C8' 137(6) . . ?
C6' C5' C8' 105(6) . . ?
C7' C6' C5' 120(6) . . ?
C7' C6' H6' 119.8 . . ?
C5' C6' H6' 119.8 . . ?
C6' C7' C2 122(7) . . ?
C6' C7' H7' 119.2 . . ?
C2 C7' H7' 119.2 . . ?
C5' C8' S1' 116(4) . . ?
C5' C8' H8'1 108.4 . . ?
S1' C8' H8'1 108.4 . . ?
C5' C8' H8'2 108.4 . . ?
S1' C8' H8'2 108.4 . . ?
H8'1 C8' H8'2 107.5 . . ?
C14 C9 C10 114.8(8) . . ?
C14 C9 C8 118.2(8) . . ?
C10 C9 C8 127.0(8) . . ?
C14 C9 S1' 148.2(8) . . ?
C10 C9 S1' 96.6(8) . . ?
C8 C9 S1' 30.5(4) . . ?
C11 C10 C9 125.3(11) . . ?
C11 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
C12 C11 C10 120.1(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.9(8) . . ?
C11 C12 C15 120.1(8) . . ?
C13 C12 C15 120.9(7) . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.5(8) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O3 C15 O4 128.9(9) . . ?
O3 C15 C12 114.7(7) . . ?
O4 C15 C12 116.3(7) . . ?
O3 C15 Co1 58.4(5) . 3_546 ?
O4 C15 Co1 70.6(5) . 3_546 ?
C12 C15 Co1 172.0(5) . 3_546 ?
N1 C16 N2 111.6(5) . . ?
N1 C16 H16 124.2 . . ?
N2 C16 H16 124.2 . . ?
N1 C17 C18 129.6(5) . . ?
N1 C17 C22 109.4(5) . . ?
C18 C17 C22 121.1(6) . . ?
C17 C18 C19 117.5(6) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 117.8(7) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 N2 133.2(6) . . ?
C21 C22 C17 121.6(6) . . ?
N2 C22 C17 105.1(5) . . ?
C24 C23 C28 120.1(5) . . ?
C24 C23 N2 120.5(5) . . ?
C28 C23 N2 119.3(5) . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 118.1(5) . . ?
C25 C26 C29 121.4(5) . . ?
C27 C26 C29 120.5(4) . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C34 C29 C30 118.9(5) . . ?
C34 C29 C26 120.5(5) . . ?
C30 C29 C26 120.7(5) . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.8(5) . . ?
C31 C32 N4 120.0(6) . . ?
C33 C32 N4 118.2(5) . . ?
C32 C33 C34 118.7(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 120.6(6) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N3 C35 N4 112.8(5) . . ?
N3 C35 H35 123.6 . . ?
N4 C35 H35 123.6 . . ?
C37 C36 C41 119.6(6) . . ?
C37 C36 N3 109.8(5) . . ?
C41 C36 N3 130.6(5) . . ?
C38 C37 C36 122.9(6) . . ?
C38 C37 N4 132.0(5) . . ?
C36 C37 N4 105.0(5) . . ?
C37 C38 C39 115.9(6) . . ?
C37 C38 H38 122.0 . . ?
C39 C38 H38 122.0 . . ?
C38 C39 C40 122.8(7) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C41 C40 C39 120.4(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 118.3(7) . . ?
C40 C41 H41 120.9 . . ?
C36 C41 H41 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2' Co1 O2 C1 2(3) . . . . ?
N1 Co1 O2 C1 -65(2) . . . . ?
N3 Co1 O2 C1 -170(2) 4_475 . . . ?
O3 Co1 O2 C1 61(2) 3_454 . . . ?
O4 Co1 O2 C1 100(2) 3_454 . . . ?
C15 Co1 O2 C1 83(2) 3_454 . . . ?
O2 Co1 O2' C1' 2(7) . . . . ?
N1 Co1 O2' C1' 125(8) . . . . ?
N3 Co1 O2' C1' 16(9) 4_475 . . . ?
O3 Co1 O2' C1' -139(8) 3_454 . . . ?
O4 Co1 O2' C1' -80(8) 3_454 . . . ?
C15 Co1 O2' C1' -109(8) 3_454 . . . ?
O2 Co1 N1 C16 124.0(6) . . . . ?
O2' Co1 N1 C16 81.8(18) . . . . ?
N3 Co1 N1 C16 -133.3(5) 4_475 . . . ?
O3 Co1 N1 C16 -19.7(5) 3_454 . . . ?
O4 Co1 N1 C16 -19.1(7) 3_454 . . . ?
C15 Co1 N1 C16 -18.9(5) 3_454 . . . ?
O2 Co1 N1 C17 -50.9(7) . . . . ?
O2' Co1 N1 C17 -93.2(19) . . . . ?
N3 Co1 N1 C17 51.7(5) 4_475 . . . ?
O3 Co1 N1 C17 165.4(5) 3_454 . . . ?
O4 Co1 N1 C17 166.0(5) 3_454 . . . ?
C15 Co1 N1 C17 166.2(4) 3_454 . . . ?
Co1 O2 C1 O1 -2(5) . . . . ?
Co1 O2 C1 C2 -173(3) . . . . ?
O1 C1 C2 C7 29(5) . . . . ?
O2 C1 C2 C7 -160(3) . . . . ?
O1 C1 C2 C3' -167(5) . . . . ?
O2 C1 C2 C3' 3(8) . . . . ?
O1 C1 C2 C7' 13(6) . . . . ?
O2 C1 C2 C7' -177(5) . . . . ?
O1 C1 C2 C3 -148(3) . . . . ?
O2 C1 C2 C3 22(5) . . . . ?
O1 C1 C2 C1' -166(28) . . . . ?
O2 C1 C2 C1' 4(21) . . . . ?
C7 C2 C3 C4 -1(3) . . . . ?
C3' C2 C3 C4 -39(12) . . . . ?
C7' C2 C3 C4 21(4) . . . . ?
C1 C2 C3 C4 177(3) . . . . ?
C1' C2 C3 C4 -177(6) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3 C4 C5 S1 -174.7(13) . . . . ?
C8 S1 C5 C6 19.6(14) . . . . ?
C8 S1 C5 C4 -167.0(9) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
S1 C5 C6 C7 172.4(16) . . . . ?
C3' C2 C7 C6 12(4) . . . . ?
C7' C2 C7 C6 -130(16) . . . . ?
C3 C2 C7 C6 -1(3) . . . . ?
C1 C2 C7 C6 -179(3) . . . . ?
C1' C2 C7 C6 174(9) . . . . ?
C5 C6 C7 C2 2(3) . . . . ?
C5 S1 C8 C9 89.1(7) . . . . ?
Co1 O2' C1' O1' -22(15) . . . . ?
Co1 O2' C1' C2 177(8) . . . . ?
C7 C2 C1' O1' -133(6) . . . . ?
C3' C2 C1' O1' 26(13) . . . . ?
C7' C2 C1' O1' -154(8) . . . . ?
C3 C2 C1' O1' 43(11) . . . . ?
C1 C2 C1' O1' -153(32) . . . . ?
C7 C2 C1' O2' 30(17) . . . . ?
C3' C2 C1' O2' -171(9) . . . . ?
C7' C2 C1' O2' 9(15) . . . . ?
C3 C2 C1' O2' -154(10) . . . . ?
C1 C2 C1' O2' 10(13) . . . . ?
C7 C2 C3' C4' -15(7) . . . . ?
C7' C2 C3' C4' 0(9) . . . . ?
C3 C2 C3' C4' 132(18) . . . . ?
C1 C2 C3' C4' -180(4) . . . . ?
C1' C2 C3' C4' 180(8) . . . . ?
C2 C3' C4' C5' 1(10) . . . . ?
C3' C4' C5' C6' -1(9) . . . . ?
C3' C4' C5' C8' -177(6) . . . . ?
C4' C5' C6' C7' -1(8) . . . . ?
C8' C5' C6' C7' 177(5) . . . . ?
C5' C6' C7' C2 2(9) . . . . ?
C7 C2 C7' C6' 41(10) . . . . ?
C3' C2 C7' C6' -1(9) . . . . ?
C3 C2 C7' C6' -23(9) . . . . ?
C1 C2 C7' C6' 179(6) . . . . ?
C1' C2 C7' C6' 179(8) . . . . ?
C4' C5' C8' S1' -16(8) . . . . ?
C6' C5' C8' S1' 167(3) . . . . ?
C9 S1' C8' C5' -92(3) . . . . ?
S1 C8 C9 C14 -132.9(6) . . . . ?
S1 C8 C9 C10 45.5(9) . . . . ?
S1 C8 C9 S1' 38.8(7) . . . . ?
C8' S1' C9 C14 -18.2(16) . . . . ?
C8' S1' C9 C10 153.3(9) . . . . ?
C8' S1' C9 C8 -32.1(8) . . . . ?
C14 C9 C10 C11 -2.7(13) . . . . ?
C8 C9 C10 C11 178.8(8) . . . . ?
S1' C9 C10 C11 -177.8(9) . . . . ?
C9 C10 C11 C12 1.4(15) . . . . ?
C10 C11 C12 C13 0.4(13) . . . . ?
C10 C11 C12 C15 -176.2(8) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C15 C12 C13 C14 175.9(6) . . . . ?
C10 C9 C14 C13 2.2(10) . . . . ?
C8 C9 C14 C13 -179.1(6) . . . . ?
S1' C9 C14 C13 172.9(10) . . . . ?
C12 C13 C14 C9 -0.7(10) . . . . ?
Co1 O3 C15 O4 2.2(9) 3_546 . . . ?
Co1 O3 C15 C12 -175.4(5) 3_546 . . . ?
Co1 O4 C15 O3 -2.0(8) 3_546 . . . ?
Co1 O4 C15 C12 175.6(6) 3_546 . . . ?
C11 C12 C15 O3 -174.9(8) . . . . ?
C13 C12 C15 O3 8.5(10) . . . . ?
C11 C12 C15 O4 7.2(11) . . . . ?
C13 C12 C15 O4 -169.4(7) . . . . ?
C11 C12 C15 Co1 156(3) . . . 3_546 ?
C13 C12 C15 Co1 -21(4) . . . 3_546 ?
C17 N1 C16 N2 0.6(6) . . . . ?
Co1 N1 C16 N2 -175.3(4) . . . . ?
C22 N2 C16 N1 -1.1(6) . . . . ?
C23 N2 C16 N1 -176.5(5) . . . . ?
C16 N1 C17 C18 179.2(6) . . . . ?
Co1 N1 C17 C18 -5.1(8) . . . . ?
C16 N1 C17 C22 0.2(6) . . . . ?
Co1 N1 C17 C22 175.8(4) . . . . ?
N1 C17 C18 C19 178.3(6) . . . . ?
C22 C17 C18 C19 -2.8(8) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C18 C19 C20 C21 0.0(11) . . . . ?
C19 C20 C21 C22 -0.2(11) . . . . ?
C20 C21 C22 N2 -177.7(7) . . . . ?
C20 C21 C22 C17 -1.0(10) . . . . ?
C16 N2 C22 C21 178.1(7) . . . . ?
C23 N2 C22 C21 -6.6(10) . . . . ?
C16 N2 C22 C17 1.1(6) . . . . ?
C23 N2 C22 C17 176.4(5) . . . . ?
N1 C17 C22 C21 -178.2(6) . . . . ?
C18 C17 C22 C21 2.6(9) . . . . ?
N1 C17 C22 N2 -0.8(6) . . . . ?
C18 C17 C22 N2 -179.9(5) . . . . ?
C16 N2 C23 C24 -45.5(8) . . . . ?
C22 N2 C23 C24 140.0(6) . . . . ?
C16 N2 C23 C28 132.8(6) . . . . ?
C22 N2 C23 C28 -41.8(8) . . . . ?
C28 C23 C24 C25 0.2(9) . . . . ?
N2 C23 C24 C25 178.4(6) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C24 C25 C26 C27 1.0(9) . . . . ?
C24 C25 C26 C29 179.4(6) . . . . ?
C25 C26 C27 C28 -2.2(9) . . . . ?
C29 C26 C27 C28 179.4(6) . . . . ?
C26 C27 C28 C23 2.4(9) . . . . ?
C24 C23 C28 C27 -1.4(9) . . . . ?
N2 C23 C28 C27 -179.6(6) . . . . ?
C25 C26 C29 C34 -145.8(6) . . . . ?
C27 C26 C29 C34 32.6(8) . . . . ?
C25 C26 C29 C30 35.0(8) . . . . ?
C27 C26 C29 C30 -146.6(6) . . . . ?
C34 C29 C30 C31 0.4(9) . . . . ?
C26 C29 C30 C31 179.6(5) . . . . ?
C29 C30 C31 C32 0.4(9) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C30 C31 C32 N4 -179.6(6) . . . . ?
C35 N4 C32 C31 134.7(7) . . . . ?
C37 N4 C32 C31 -51.1(9) . . . . ?
C35 N4 C32 C33 -45.3(9) . . . . ?
C37 N4 C32 C33 128.9(6) . . . . ?
C31 C32 C33 C34 -1.8(9) . . . . ?
N4 C32 C33 C34 178.2(5) . . . . ?
C30 C29 C34 C33 -1.8(8) . . . . ?
C26 C29 C34 C33 178.9(5) . . . . ?
C32 C33 C34 C29 2.5(9) . . . . ?
C36 N3 C35 N4 -3.0(7) . . . . ?
Co1 N3 C35 N4 166.2(4) 4_574 . . . ?
C37 N4 C35 N3 3.2(7) . . . . ?
C32 N4 C35 N3 178.4(6) . . . . ?
C35 N3 C36 C37 1.7(7) . . . . ?
Co1 N3 C36 C37 -166.3(4) 4_574 . . . ?
C35 N3 C36 C41 -176.8(7) . . . . ?
Co1 N3 C36 C41 15.2(10) 4_574 . . . ?
C41 C36 C37 C38 -2.5(10) . . . . ?
N3 C36 C37 C38 178.8(6) . . . . ?
C41 C36 C37 N4 178.9(6) . . . . ?
N3 C36 C37 N4 0.2(7) . . . . ?
C35 N4 C37 C38 179.7(7) . . . . ?
C32 N4 C37 C38 4.7(11) . . . . ?
C35 N4 C37 C36 -1.9(7) . . . . ?
C32 N4 C37 C36 -176.9(6) . . . . ?
C36 C37 C38 C39 2.4(10) . . . . ?
N4 C37 C38 C39 -179.5(7) . . . . ?
C37 C38 C39 C40 -0.6(11) . . . . ?
C38 C39 C40 C41 -1.1(13) . . . . ?
C39 C40 C41 C36 0.9(12) . . . . ?
C37 C36 C41 C40 0.8(10) . . . . ?
N3 C36 C41 C40 179.2(7) . . . . ?

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 0.941 0.057 0.847 9 2 ' '
2 0.662 0.134 1.020 38 9 ' '
3 0.162 0.366 0.520 38 9 ' '
4 0.441 0.443 0.347 9 2 ' '
5 0.441 0.557 0.847 9 2 ' '
6 0.162 0.634 1.020 38 9 ' '
7 0.662 0.866 0.520 38 9 ' '
8 0.941 0.943 0.347 9 2 ' '

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.063
