# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 934947'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_audit_creation_date             2016-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C188 H166.8 Co28 N40 O104), 4(H2 O), 2(C2 H6 O), O1'
_chemical_formula_sum            'C98 H106 Co14 N20 O59'
_chemical_formula_weight         3333.04
_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 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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           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                   13.6698(6)
_cell_length_b                   22.0425(10)
_cell_length_c                   20.5781(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.7810(10)
_cell_angle_gamma                90
_cell_volume                     5870.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         1.395
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                10833
_reflns_number_total             14438
_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         3.068
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         14438
_refine_ls_number_restraints     915
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.005
_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)+(0.0675P)²+20.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O25-H25
 0.85 with sigma of 0.01
 O24-H24 = O23-H23 = O22-H22 = O21-H21
 0.82 with sigma of 0.01
 C46B-C45
 1.53 with sigma of 0.01
 O25-C45
 1.45 with sigma of 0.01
 C46-C45
 1.53 with sigma of 0.01
 Co2-H25
 2.768019 with sigma of 0.02
 C45-H25
 1.926813 with sigma of 0.02
 C14-C10 \\sim C1AA-C0AA
 with sigma of 0.02
 O1-C0AA \\sim O1-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O29A) = Uanis(O29B)
Uanis(C46B) = Uanis(C46)
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. Others
 Fixed Sof: H45A(0.85) H45B(0.85) C46(0.85) H46A(0.85) H46B(0.85) H46C(0.85)
 O29A(0.7) H29A(0.7) H29B(0.7) H1A(0.75) H1B(0.25) H2B(0.5) C0AA(0.75)
 H0AA(0.75) H0AB(0.75) C1AA(0.75) H1AA(0.75) H1AB(0.75) H1AC(0.75) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) C10(0.25) H10C(0.25) H10D(0.25) C14(0.25)
 H14A(0.25) H14B(0.25) H14C(0.25) C49(0.5) H49A(0.5) H49B(0.5) O50'(0.35)
 O49'(0.15) O29B(0.3) H29C(0.3) H29D(0.3) C46B(0.15) H46D(0.15) H46E(0.15)
 H46F(0.15)
6.a Riding coordinates:
 O29A(H29A,H29B), O29B(H29C,H29D)
6.b Free rotating group:
 O28(H28A,H28B)
6.c Rotating group:
 O2(H2A,H2B)
6.d Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C0AA(H0AA,H0AB), C10(H10C,H10D), C49(H49A,H49B)
6.e Me refined with riding coordinates:
 C1AA(H1AA,H1AB,H1AC), C14(H14A,H14B,H14C)
6.f Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C3AA(H3AA), C4AA(H4AA), C16(H16), C17(H17), C18(H18),
 C22(H22A), C24(H24A), C25(H25A), C26(H26), C30(H30), C32(H32), C33(H33),
 C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
6.g Tetrahedral OH refined with riding coordinates:
 O1(H1A), O1(H1B)
6.h X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N9(H9A,H9B), N10(H10A,H10B)
6.i Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C46B(H46D,H46E,H46F)
;
_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 0.30536(4) 0.10414(3) 0.27174(2) 0.01527(12) Uani 1 1 d . U . . .
Co2 Co 0.55664(4) 0.10689(2) 0.40056(2) 0.01276(12) Uani 1 1 d D U . . .
Co3 Co 0.27490(4) 0.00779(2) 0.13602(2) 0.01066(11) Uani 1 1 d . U . . .
Co4 Co 0.68973(4) -0.08355(2) 0.22873(2) 0.01363(12) Uani 1 1 d . U . . .
Co5 Co 0.49926(4) 0.01071(2) 0.25103(2) 0.01170(11) Uani 1 1 d . U . . .
Co6 Co 0.44257(4) -0.08389(2) 0.10347(3) 0.01475(12) Uani 1 1 d . U . . .
Co7 Co 0.72493(4) 0.01005(2) 0.36248(2) 0.01035(11) Uani 1 1 d . U . . .
O31 O 0.6719(2) 0.36093(12) 0.39373(15) 0.0199(6) Uani 1 1 d . U . . .
O30 O 0.7575(2) 0.41791(12) 0.34009(14) 0.0204(6) Uani 1 1 d . U . . .
O3 O 0.6759(2) 0.14965(12) 0.38389(15) 0.0197(6) Uani 1 1 d . U . . .
O4 O 0.7743(2) 0.09550(12) 0.33779(14) 0.0181(6) Uani 1 1 d . U . . .
O5 O 0.5181(2) 0.09994(12) 0.22345(14) 0.0164(5) Uani 1 1 d . U . . .
O6 O 0.4587(2) 0.14452(12) 0.30151(13) 0.0140(5) Uani 1 1 d . U . . .
O7 O 0.4649(2) 0.37709(12) 0.29972(13) 0.0146(5) Uani 1 1 d . U . . .
O8 O 0.5200(2) 0.42072(12) 0.21978(14) 0.0161(5) Uani 1 1 d . U . . .
O9 O 0.2839(2) 0.15132(12) 0.18534(13) 0.0196(6) Uani 1 1 d . U . . .
O10 O 0.2690(2) 0.09733(12) 0.09109(13) 0.0163(5) Uani 1 1 d . U . . .
O11 O 0.2837(2) 0.36278(12) 0.19027(13) 0.0193(6) Uani 1 1 d . U . . .
O12 O 0.2791(2) 0.41840(12) 0.09860(14) 0.0165(5) Uani 1 1 d . U . . .
O13 O 0.1497(2) 0.07708(13) 0.23769(13) 0.0171(6) Uani 1 1 d . U . . .
O14 O 0.1279(2) 0.02859(12) 0.13776(13) 0.0150(5) Uani 1 1 d . U . . .
O15 O -0.2198(2) 0.01864(12) -0.03249(13) 0.0152(5) Uani 1 1 d . U . . .
O16 O -0.3537(2) 0.05754(13) -0.00576(13) 0.0174(6) Uani 1 1 d . U . . .
O17 O 0.6547(2) 0.07554(13) 0.49515(13) 0.0174(6) Uani 1 1 d . U . . .
O18 O 0.7840(2) 0.03274(12) 0.46550(12) 0.0138(5) Uani 1 1 d . U . . .
O19 O 1.1314(2) 0.02020(12) 0.64189(13) 0.0137(5) Uani 1 1 d . U . . .
O20 O 1.1531(2) 0.06569(13) 0.74324(13) 0.0175(6) Uani 1 1 d . U . . .
O21 O 0.5719(2) 0.02692(12) 0.35508(13) 0.0134(5) Uani 1 1 d D U . . .
O22 O 0.3461(2) 0.02432(13) 0.24151(13) 0.0147(5) Uani 1 1 d D U . . .
O25 O 0.5461(2) 0.19094(14) 0.45288(17) 0.0289(7) Uani 1 1 d D U . . .
H25 H 0.6005(11) 0.2134(11) 0.473(2) 0.043 Uiso 1 1 d DR . . . .
O24 O 0.4309(2) -0.00502(12) 0.14515(13) 0.0142(5) Uani 1 1 d D U . . .
O23 O 0.6509(2) -0.00404(12) 0.25552(13) 0.0135(5) Uani 1 1 d D U . . .
O28 O 0.0210(3) 0.07445(17) -0.0429(2) 0.0478(10) Uani 1 1 d . U . . .
H28A H 0.0206 0.0378 -0.0303 0.072 Uiso 1 1 d G . . . .
H28B H -0.0324 0.0812 -0.0773 0.072 Uiso 1 1 d G . . . .
N1 N 0.6718(2) -0.09229(14) 0.12805(15) 0.0130(6) Uani 1 1 d . U . . .
N2 N 0.5734(2) -0.09065(14) 0.07764(15) 0.0122(6) Uani 1 1 d . U . . .
N3 N 0.6917(2) -0.09748(15) 0.02630(15) 0.0146(6) Uani 1 1 d . U . . .
N4 N 0.5159(3) -0.08958(16) -0.04489(16) 0.0182(7) Uani 1 1 d . U . . .
H4A H 0.4518 -0.0854 -0.0484 0.022 Uiso 1 1 calc R . . . .
H4B H 0.5338 -0.0916 -0.0812 0.022 Uiso 1 1 calc R . . . .
N5 N 0.8427(2) -0.10232(16) 0.12464(16) 0.0183(7) Uani 1 1 d . U . . .
H5A H 0.8694 -0.1032 0.1686 0.022 Uiso 1 1 calc R . . . .
H5B H 0.8818 -0.1050 0.0993 0.022 Uiso 1 1 calc R . . . .
N6 N 0.3253(2) 0.08671(15) 0.37267(15) 0.0150(6) Uani 1 1 d . U . . .
N7 N 0.4239(2) 0.08362(14) 0.42310(15) 0.0139(6) Uani 1 1 d . U . . .
N8 N 0.3051(2) 0.08137(15) 0.47394(16) 0.0156(6) Uani 1 1 d . U . . .
N9 N 0.4813(2) 0.07487(15) 0.54527(16) 0.0169(7) Uani 1 1 d . U . . .
H9A H 0.5455 0.0735 0.5485 0.020 Uiso 1 1 calc R . . . .
H9B H 0.4634 0.0729 0.5816 0.020 Uiso 1 1 calc R . . . .
N10 N 0.1541(3) 0.09323(16) 0.37513(16) 0.0197(7) Uani 1 1 d . U . . .
H10A H 0.1291 0.0983 0.3314 0.024 Uiso 1 1 calc R . . . .
H10B H 0.1136 0.0925 0.3996 0.024 Uiso 1 1 calc R . . . .
C1 C 0.5888(3) -0.09300(17) 0.01817(18) 0.0142(7) Uani 1 1 d . U . . .
C2 C 0.7404(3) -0.09682(16) 0.09563(18) 0.0131(7) Uani 1 1 d . U . . .
C3 C 0.4078(3) 0.08018(17) 0.48251(18) 0.0132(7) Uani 1 1 d . U . . .
C4 C 0.2569(3) 0.08633(17) 0.40525(19) 0.0147(7) Uani 1 1 d . U . . .
C5 C 0.7972(3) 0.20296(17) 0.34806(18) 0.0141(7) Uani 1 1 d . U . . .
C6 C 0.7528(3) 0.25650(16) 0.36035(19) 0.0139(7) Uani 1 1 d . U . . .
H6 H 0.6949 0.2548 0.3747 0.017 Uiso 1 1 calc R . . . .
C7 C 0.7932(3) 0.31252(17) 0.35168(19) 0.0150(7) Uani 1 1 d . U . . .
C8 C 0.8804(3) 0.31506(19) 0.3310(2) 0.0205(8) Uani 1 1 d . U . . .
H8 H 0.9083 0.3524 0.3254 0.025 Uiso 1 1 calc R . . . .
C9 C 0.9253(3) 0.2620(2) 0.3188(2) 0.0221(8) Uani 1 1 d . U . . .
H9 H 0.9838 0.2638 0.3051 0.026 Uiso 1 1 calc R . . . .
C3AA C 0.8839(3) 0.20570(18) 0.3270(2) 0.0182(8) Uani 1 1 d . U . . .
H3AA H 0.9142 0.1702 0.3183 0.022 Uiso 1 1 calc R . . . .
C11 C 0.7457(3) 0.14414(17) 0.35677(18) 0.0146(7) Uani 1 1 d . U . . .
C12 C 0.7383(3) 0.36837(17) 0.36278(18) 0.0153(7) Uani 1 1 d . U . . .
C13 C 0.5351(3) 0.20520(16) 0.23342(17) 0.0124(7) Uani 1 1 d . U . . .
C4AA C 0.5058(3) 0.26039(17) 0.25430(18) 0.0122(7) Uani 1 1 d . U . . .
H4AA H 0.4655 0.2612 0.2830 0.015 Uiso 1 1 calc R . . . .
C15 C 0.5373(3) 0.31470(17) 0.23194(18) 0.0132(7) Uani 1 1 d . U . . .
C16 C 0.5992(3) 0.31290(17) 0.19001(19) 0.0165(7) Uani 1 1 d . U . . .
H16 H 0.6198 0.3490 0.1749 0.020 Uiso 1 1 calc R . . . .
C17 C 0.6306(3) 0.25809(18) 0.1704(2) 0.0193(8) Uani 1 1 d . U . . .
H17 H 0.6733 0.2574 0.1432 0.023 Uiso 1 1 calc R . . . .
C18 C 0.5979(3) 0.20440(17) 0.19162(19) 0.0161(7) Uani 1 1 d . U . . .
H18 H 0.6179 0.1675 0.1779 0.019 Uiso 1 1 calc R . . . .
C19 C 0.5013(3) 0.14544(17) 0.25404(18) 0.0144(7) Uani 1 1 d . U . . .
C20 C 0.5054(3) 0.37500(18) 0.25122(18) 0.0140(7) Uani 1 1 d . U . . .
C21 C 0.2306(3) 0.20379(17) 0.08193(19) 0.0155(7) Uani 1 1 d . U . . .
C22 C 0.2650(3) 0.25762(17) 0.1159(2) 0.0160(7) Uani 1 1 d . U . . .
H22A H 0.3111 0.2566 0.1604 0.019 Uiso 1 1 calc R . . . .
C23 C 0.2321(3) 0.31346(17) 0.08490(19) 0.0149(7) Uani 1 1 d . U . . .
C24 C 0.1626(3) 0.31480(18) 0.01877(19) 0.0197(8) Uani 1 1 d . U . . .
H24A H 0.1396 0.3518 -0.0025 0.024 Uiso 1 1 calc R . . . .
C25 C 0.1275(4) 0.2609(2) -0.0156(2) 0.0251(9) Uani 1 1 d . U . . .
H25A H 0.0808 0.2619 -0.0599 0.030 Uiso 1 1 calc R . . . .
C26 C 0.1618(3) 0.20528(19) 0.0157(2) 0.0209(8) Uani 1 1 d . U . . .
H26 H 0.1385 0.1693 -0.0078 0.025 Uiso 1 1 calc R . . . .
C27 C 0.2635(3) 0.14602(17) 0.12195(19) 0.0142(7) Uani 1 1 d . U . . .
C28 C 0.2672(3) 0.36911(17) 0.12703(18) 0.0135(7) Uani 1 1 d . U . . .
C29 C -0.0199(3) 0.06199(16) 0.16307(18) 0.0114(7) Uani 1 1 d . U . . .
C30 C -0.0848(3) 0.05077(16) 0.09650(17) 0.0125(7) Uani 1 1 d . U . . .
H30 H -0.0563 0.0405 0.0626 0.015 Uiso 1 1 calc R . . . .
C31 C -0.1914(3) 0.05473(16) 0.08014(18) 0.0124(7) Uani 1 1 d . U . . .
C32 C -0.2335(3) 0.0703(2) 0.1311(2) 0.0202(8) Uani 1 1 d . U . . .
H32 H -0.3048 0.0728 0.1208 0.024 Uiso 1 1 calc R . . . .
C33 C -0.1695(3) 0.0821(2) 0.1971(2) 0.0238(9) Uani 1 1 d . U . . .
H33 H -0.1980 0.0927 0.2309 0.029 Uiso 1 1 calc R . . . .
C34 C -0.0636(3) 0.0781(2) 0.21291(19) 0.0203(8) Uani 1 1 d . U . . .
H34 H -0.0211 0.0863 0.2574 0.024 Uiso 1 1 calc R . . . .
C35 C 0.0949(3) 0.05556(16) 0.18041(17) 0.0112(7) Uani 1 1 d . U . . .
C36 C -0.2593(3) 0.04277(16) 0.00819(17) 0.0120(7) Uani 1 1 d . U . . .
C37 C 0.8143(3) 0.05966(16) 0.58138(17) 0.0115(7) Uani 1 1 d . U . . .
C38 C 0.9205(3) 0.05296(17) 0.59828(18) 0.0134(7) Uani 1 1 d . U . . .
H38 H 0.9499 0.0473 0.5637 0.016 Uiso 1 1 calc R . . . .
C39 C 0.9834(3) 0.05461(16) 0.66661(18) 0.0116(7) Uani 1 1 d . U . . .
C40 C 0.9386(3) 0.06278(17) 0.71784(18) 0.0140(7) Uani 1 1 d . U . . .
H40 H 0.9802 0.0639 0.7636 0.017 Uiso 1 1 calc R . . . .
C41 C 0.8326(3) 0.06924(18) 0.70152(19) 0.0170(8) Uani 1 1 d . U . . .
H41 H 0.8032 0.0745 0.7361 0.020 Uiso 1 1 calc R . . . .
C42 C 0.7707(3) 0.06779(17) 0.63332(19) 0.0154(7) Uani 1 1 d . U . . .
H42 H 0.6995 0.0723 0.6222 0.018 Uiso 1 1 calc R . . . .
C43 C 0.7455(3) 0.05578(16) 0.50770(18) 0.0120(7) Uani 1 1 d . U . . .
C44 C 1.0979(3) 0.04629(16) 0.68457(18) 0.0119(7) Uani 1 1 d . U . . .
C45 C 0.4593(4) 0.2335(3) 0.4305(3) 0.0443(13) Uani 1 1 d D U . . .
H45A H 0.4040 0.2158 0.3931 0.053 Uiso 0.85 1 calc R . P A 1
H45B H 0.4815 0.2705 0.4139 0.053 Uiso 0.85 1 calc R . P A 1
C46 C 0.4202(5) 0.2480(2) 0.4904(3) 0.0367(13) Uani 0.85 1 d D U P B 1
H46A H 0.3568 0.2704 0.4740 0.055 Uiso 0.85 1 calc GR . P B 1
H46B H 0.4709 0.2717 0.5239 0.055 Uiso 0.85 1 calc GR . P B 1
H46C H 0.4083 0.2108 0.5111 0.055 Uiso 0.85 1 calc GR . P B 1
O29A O 0.9939(3) 0.0765(2) 0.4376(2) 0.0222(9) Uani 0.7 1 d . U P C 1
H29A H 0.9451 0.1022 0.4244 0.033 Uiso 0.7 1 d R . P C 1
H29B H 0.9698 0.0410 0.4274 0.033 Uiso 0.7 1 d R . P C 1
O1 O 0.7016(3) 0.2717(2) 0.5097(2) 0.0534(11) Uani 1 1 d D U . . .
H1A H 0.7032 0.2943 0.4783 0.080 Uiso 0.75 1 calc R . P D 1
H1B H 0.6863 0.2949 0.4768 0.080 Uiso 0.25 1 calc R . P E 2
O2 O 0.2391(3) 0.1910(2) 0.3016(2) 0.0545(11) Uani 1 1 d . U . . .
H2A H 0.2151 0.1826 0.3341 0.082 Uiso 1 1 d GR . . F 2
H2B H 0.1912 0.1891 0.2627 0.082 Uiso 0.5 1 d GR . P F 2
C0AA C 0.8022(7) 0.2382(4) 0.5362(5) 0.051(2) Uani 0.75 1 d D U P G 1
H0AA H 0.8111 0.2126 0.5002 0.061 Uiso 0.75 1 calc R . P G 1
H0AB H 0.8011 0.2123 0.5741 0.061 Uiso 0.75 1 calc R . P G 1
C1AA C 0.8918(8) 0.2822(5) 0.5602(7) 0.094(4) Uani 0.75 1 d D U P G 1
H1AA H 0.9554 0.2599 0.5770 0.140 Uiso 0.75 1 calc R . P G 1
H1AB H 0.8934 0.3074 0.5225 0.140 Uiso 0.75 1 calc R . P G 1
H1AC H 0.8835 0.3071 0.5963 0.140 Uiso 0.75 1 calc R . P G 1
C50 C 0.1076(13) 0.2439(9) 0.2138(8) 0.075(5) Uani 0.5 1 d . U P H 1
H50A H 0.1231 0.2254 0.1761 0.112 Uiso 0.5 1 calc GR . P H 1
H50B H 0.0803 0.2839 0.2009 0.112 Uiso 0.5 1 calc GR . P H 1
H50C H 0.0574 0.2198 0.2257 0.112 Uiso 0.5 1 calc GR . P H 1
C10 C 0.8150(14) 0.2738(11) 0.5449(15) 0.052(6) Uani 0.25 1 d D U P G 2
H10C H 0.8282 0.2965 0.5872 0.063 Uiso 0.25 1 calc R . P G 2
H10D H 0.8467 0.2958 0.5160 0.063 Uiso 0.25 1 calc R . P G 2
C14 C 0.867(3) 0.2117(11) 0.5619(19) 0.086(11) Uani 0.25 1 d D U P G 2
H14A H 0.9400 0.2171 0.5844 0.129 Uiso 0.25 1 calc R . P G 2
H14B H 0.8380 0.1899 0.5916 0.129 Uiso 0.25 1 calc R . P G 2
H14C H 0.8565 0.1891 0.5203 0.129 Uiso 0.25 1 calc R . P G 2
C49 C 0.2040(13) 0.2481(6) 0.2743(8) 0.062(3) Uani 0.5 1 d . U P H 1
H49A H 0.2575 0.2679 0.2604 0.074 Uiso 0.5 1 calc R . P H 1
H49B H 0.1907 0.2729 0.3095 0.074 Uiso 0.5 1 calc R . P H 1
O50' O 0.1332(14) 0.2861(7) 0.2272(10) 0.079(5) Uani 0.35 1 d . U P I 2
O49' O 0.236(2) 0.3110(13) 0.2969(14) 0.058(8) Uani 0.15 1 d . U P J 3
O29B O 1.0309(8) 0.0603(5) 0.4653(6) 0.0222(9) Uani 0.3 1 d . U P K 2
H29C H 0.9806 0.0689 0.4296 0.033 Uiso 0.3 1 d R . P K 2
H29D H 1.0178 0.0276 0.4828 0.033 Uiso 0.3 1 d R . P K 2
C46B C 0.382(2) 0.2673(14) 0.3721(12) 0.0367(13) Uani 0.15 1 d D U P B 2
H46D H 0.4025 0.2648 0.3318 0.055 Uiso 0.15 1 calc GR . P B 2
H46E H 0.3795 0.3091 0.3847 0.055 Uiso 0.15 1 calc GR . P B 2
H46F H 0.3148 0.2494 0.3629 0.055 Uiso 0.15 1 calc GR . P B 2
H21 H 0.557(3) 0.0015(15) 0.3793(19) 0.013(11) Uiso 1 1 d D . . . .
H22 H 0.326(4) -0.0002(19) 0.264(2) 0.038(16) Uiso 1 1 d D . . . .
H24 H 0.444(5) 0.021(2) 0.121(3) 0.06(2) Uiso 1 1 d D . . . .
H23 H 0.663(6) 0.024(2) 0.233(3) 0.08(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.176(3) . ?
Co1 O9 1.998(3) . ?
Co1 O13 2.101(3) . ?
Co1 O22 2.004(3) . ?
Co1 N6 2.042(3) . ?
Co1 O2 2.285(4) . ?
Co2 O3 2.006(3) . ?
Co2 O6 2.208(3) . ?
Co2 O17 2.094(3) . ?
Co2 O21 2.038(3) . ?
Co2 O25 2.171(3) . ?
Co2 N7 2.077(3) . ?
Co3 O30 2.122(3) 2_645 ?
Co3 O10 2.170(3) . ?
Co3 O14 2.073(3) . ?
Co3 O15 2.101(2) 3 ?
Co3 O22 2.105(3) . ?
Co3 O24 2.099(3) . ?
Co4 O7 2.183(3) 2_645 ?
Co4 O11 1.980(3) 2_645 ?
Co4 O20 2.075(3) 3_756 ?
Co4 O23 1.961(3) . ?
Co4 N1 2.016(3) . ?
Co5 O5 2.086(3) . ?
Co5 O8 2.114(3) 2_645 ?
Co5 O21 2.081(3) . ?
Co5 O22 2.061(3) . ?
Co5 O24 2.105(3) . ?
Co5 O23 2.070(3) . ?
Co6 O31 1.997(3) 2_645 ?
Co6 O7 2.165(3) 2_645 ?
Co6 O16 2.070(3) 3 ?
Co6 O24 1.968(3) . ?
Co6 N2 2.028(3) . ?
Co7 O4 2.117(3) . ?
Co7 O12 2.181(3) 2_645 ?
Co7 O18 2.072(2) . ?
Co7 O19 2.104(3) 3_756 ?
Co7 O21 2.082(3) . ?
Co7 O23 2.129(3) . ?
O31 Co6 1.997(3) 2_655 ?
O31 C12 1.277(5) . ?
O30 Co3 2.122(3) 2_655 ?
O30 C12 1.248(5) . ?
O3 C11 1.257(5) . ?
O4 C11 1.246(5) . ?
O5 C19 1.244(5) . ?
O6 C19 1.289(4) . ?
O7 Co4 2.183(3) 2_655 ?
O7 Co6 2.165(3) 2_655 ?
O7 C20 1.289(4) . ?
O8 Co5 2.114(3) 2_655 ?
O8 C20 1.248(5) . ?
O9 C27 1.248(4) . ?
O10 C27 1.262(4) . ?
O11 Co4 1.980(3) 2_655 ?
O11 C28 1.255(4) . ?
O12 Co7 2.180(3) 2_655 ?
O12 C28 1.269(4) . ?
O13 C35 1.268(4) . ?
O14 C35 1.258(4) . ?
O15 Co3 2.100(2) 3 ?
O15 C36 1.252(4) . ?
O16 Co6 2.070(3) 3 ?
O16 C36 1.270(4) . ?
O17 C43 1.261(4) . ?
O18 C43 1.258(4) . ?
O19 Co7 2.104(3) 3_756 ?
O19 C44 1.253(4) . ?
O20 Co4 2.075(3) 3_756 ?
O20 C44 1.274(4) . ?
O21 H21 0.815(10) . ?
O22 H22 0.816(10) . ?
O25 H25 0.879(10) . ?
O25 C45 1.465(5) . ?
O24 H24 0.821(10) . ?
O23 H23 0.818(10) . ?
O28 H28A 0.8496 . ?
O28 H28B 0.8503 . ?
N1 N2 1.411(4) . ?
N1 C2 1.318(5) . ?
N2 C1 1.308(5) . ?
N3 C1 1.366(5) . ?
N3 C2 1.366(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C1 1.360(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C2 1.337(5) . ?
N6 N7 1.413(4) . ?
N6 C4 1.315(5) . ?
N7 C3 1.312(5) . ?
N8 C3 1.357(5) . ?
N8 C4 1.358(5) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N9 C3 1.362(5) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C4 1.349(5) . ?
C5 C6 1.387(5) . ?
C5 C3AA 1.388(5) . ?
C5 C11 1.513(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.497(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9300 . ?
C9 C3AA 1.396(6) . ?
C3AA H3AA 0.9300 . ?
C13 C4AA 1.391(5) . ?
C13 C18 1.398(5) . ?
C13 C19 1.501(5) . ?
C4AA H4AA 0.9300 . ?
C4AA C15 1.399(5) . ?
C15 C16 1.390(5) . ?
C15 C20 1.492(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.384(5) . ?
C21 C27 1.505(5) . ?
C22 H22A 0.9300 . ?
C22 C23 1.393(5) . ?
C23 C24 1.387(5) . ?
C23 C28 1.489(5) . ?
C24 H24A 0.9300 . ?
C24 C25 1.387(6) . ?
C25 H25A 0.9300 . ?
C25 C26 1.395(6) . ?
C26 H26 0.9300 . ?
C29 C30 1.394(5) . ?
C29 C34 1.389(5) . ?
C29 C35 1.499(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.496(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9300 . ?
C37 C38 1.388(5) . ?
C37 C42 1.393(5) . ?
C37 C43 1.507(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(5) . ?
C39 C40 1.391(5) . ?
C39 C44 1.499(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(5) . ?
C42 H42 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.528(6) . ?
C45 C46B 1.516(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O29A H29A 0.8504 . ?
O29A H29B 0.8497 . ?
O1 H1A 0.8200 . ?
O1 H1B 0.8200 . ?
O1 C0AA 1.500(10) . ?
O1 C10 1.484(17) . ?
O2 H2A 0.8553 . ?
O2 H2B 0.8561 . ?
O2 C49 1.398(12) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C1AA 1.515(12) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C49 1.50(2) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C14 1.53(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O29B H29C 0.8498 . ?
O29B H29D 0.8494 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O2 90.60(14) . . ?
O9 Co1 O6 83.65(11) . . ?
O9 Co1 O13 90.49(11) . . ?
O9 Co1 O22 99.00(11) . . ?
O9 Co1 N6 159.40(12) . . ?
O9 Co1 O2 81.10(14) . . ?
O13 Co1 O6 172.07(11) . . ?
O13 Co1 O2 83.19(14) . . ?
O22 Co1 O6 96.17(10) . . ?
O22 Co1 O13 90.01(11) . . ?
O22 Co1 N6 101.01(12) . . ?
O22 Co1 O2 173.20(14) . . ?
N6 Co1 O6 89.40(11) . . ?
N6 Co1 O13 94.31(11) . . ?
N6 Co1 O2 79.60(15) . . ?
O3 Co2 O6 87.15(11) . . ?
O3 Co2 O17 90.09(11) . . ?
O3 Co2 O21 96.84(11) . . ?
O3 Co2 O25 82.60(12) . . ?
O3 Co2 N7 166.14(12) . . ?
O17 Co2 O6 176.79(11) . . ?
O17 Co2 O25 86.88(12) . . ?
O21 Co2 O6 91.28(10) . . ?
O21 Co2 O17 90.68(10) . . ?
O21 Co2 O25 177.49(12) . . ?
O21 Co2 N7 96.59(11) . . ?
O25 Co2 O6 91.14(11) . . ?
N7 Co2 O6 89.16(11) . . ?
N7 Co2 O17 93.14(11) . . ?
N7 Co2 O25 84.13(12) . . ?
O30 Co3 O10 165.00(11) 2_645 . ?
O14 Co3 O30 85.79(11) . 2_645 ?
O14 Co3 O10 84.42(11) . . ?
O14 Co3 O15 92.62(10) . 3 ?
O14 Co3 O22 94.19(10) . . ?
O14 Co3 O24 172.33(10) . . ?
O15 Co3 O30 86.71(11) 3 2_645 ?
O15 Co3 O10 82.42(10) 3 . ?
O15 Co3 O22 171.74(11) 3 . ?
O22 Co3 O30 89.11(11) . 2_645 ?
O22 Co3 O10 102.90(10) . . ?
O24 Co3 O30 97.80(11) . 2_645 ?
O24 Co3 O10 93.31(11) . . ?
O24 Co3 O15 94.35(10) . 3 ?
O24 Co3 O22 79.15(10) . . ?
O11 Co4 O7 83.54(11) 2_645 2_645 ?
O11 Co4 O20 89.23(12) 2_645 3_756 ?
O11 Co4 N1 137.47(12) 2_645 . ?
O20 Co4 O7 167.52(11) 3_756 2_645 ?
O23 Co4 O7 95.96(11) . 2_645 ?
O23 Co4 O11 106.86(11) . 2_645 ?
O23 Co4 O20 95.87(11) . 3_756 ?
O23 Co4 N1 114.84(12) . . ?
N1 Co4 O7 84.24(11) . 2_645 ?
N1 Co4 O20 94.37(11) . 3_756 ?
O5 Co5 O8 179.23(10) . 2_645 ?
O5 Co5 O24 85.77(11) . . ?
O21 Co5 O5 93.34(11) . . ?
O21 Co5 O8 86.02(10) . 2_645 ?
O21 Co5 O24 177.93(10) . . ?
O22 Co5 O5 92.72(11) . . ?
O22 Co5 O8 87.01(11) . 2_645 ?
O22 Co5 O21 101.90(10) . . ?
O22 Co5 O24 80.02(10) . . ?
O22 Co5 O23 177.19(10) . . ?
O24 Co5 O8 94.89(11) . 2_645 ?
O23 Co5 O5 87.18(11) . . ?
O23 Co5 O8 93.13(11) . 2_645 ?
O23 Co5 O21 80.91(10) . . ?
O23 Co5 O24 97.17(10) . . ?
O31 Co6 O7 87.85(11) 2_645 2_645 ?
O31 Co6 O16 88.76(11) 2_645 3 ?
O31 Co6 N2 136.70(12) 2_645 . ?
O16 Co6 O7 172.72(11) 3 2_645 ?
O24 Co6 O31 110.57(11) . 2_645 ?
O24 Co6 O7 93.17(11) . 2_645 ?
O24 Co6 O16 94.06(11) . 3 ?
O24 Co6 N2 112.40(12) . . ?
N2 Co6 O7 84.78(11) . 2_645 ?
N2 Co6 O16 93.30(11) . 3 ?
O4 Co7 O12 163.77(11) . 2_645 ?
O4 Co7 O23 87.94(10) . . ?
O18 Co7 O4 88.94(10) . . ?
O18 Co7 O12 84.00(10) . 2_645 ?
O18 Co7 O19 93.37(10) . 3_756 ?
O18 Co7 O21 94.76(10) . . ?
O18 Co7 O23 172.74(10) . . ?
O19 Co7 O4 84.11(11) 3_756 . ?
O19 Co7 O12 81.75(10) 3_756 2_645 ?
O19 Co7 O23 92.83(10) 3_756 . ?
O21 Co7 O4 102.37(11) . . ?
O21 Co7 O12 92.78(10) . 2_645 ?
O21 Co7 O19 169.68(10) . 3_756 ?
O21 Co7 O23 79.52(10) . . ?
O23 Co7 O12 100.64(10) . 2_645 ?
C12 O31 Co6 128.7(2) . 2_655 ?
C12 O30 Co3 130.2(3) . 2_655 ?
C11 O3 Co2 143.7(3) . . ?
C11 O4 Co7 122.3(3) . . ?
C19 O5 Co5 124.3(2) . . ?
Co1 O6 Co2 110.42(11) . . ?
C19 O6 Co1 115.0(2) . . ?
C19 O6 Co2 114.7(2) . . ?
Co6 O7 Co4 108.49(11) 2_655 2_655 ?
C20 O7 Co4 115.3(2) . 2_655 ?
C20 O7 Co6 117.2(2) . 2_655 ?
C20 O8 Co5 123.7(2) . 2_655 ?
C27 O9 Co1 143.2(3) . . ?
C27 O10 Co3 124.0(2) . . ?
C28 O11 Co4 136.9(3) . 2_655 ?
C28 O12 Co7 127.0(2) . 2_655 ?
C35 O13 Co1 130.4(2) . . ?
C35 O14 Co3 133.2(2) . . ?
C36 O15 Co3 134.8(2) . 3 ?
C36 O16 Co6 121.8(2) . 3 ?
C43 O17 Co2 126.7(2) . . ?
C43 O18 Co7 133.8(2) . . ?
C44 O19 Co7 137.1(2) . 3_756 ?
C44 O20 Co4 124.9(2) . 3_756 ?
Co2 O21 Co5 122.40(13) . . ?
Co2 O21 Co7 111.71(12) . . ?
Co2 O21 H21 103(3) . . ?
Co5 O21 Co7 100.36(11) . . ?
Co5 O21 H21 112(3) . . ?
Co7 O21 H21 106(3) . . ?
Co1 O22 Co3 112.93(13) . . ?
Co1 O22 Co5 118.28(13) . . ?
Co1 O22 H22 103(4) . . ?
Co3 O22 H22 110(4) . . ?
Co5 O22 Co3 101.03(11) . . ?
Co5 O22 H22 112(4) . . ?
Co2 O25 H25 122.4(16) . . ?
C45 O25 Co2 124.5(3) . . ?
C45 O25 H25 105.3(15) . . ?
Co3 O24 Co5 99.80(11) . . ?
Co3 O24 H24 105(4) . . ?
Co5 O24 H24 113(5) . . ?
Co6 O24 Co3 107.60(12) . . ?
Co6 O24 Co5 121.70(13) . . ?
Co6 O24 H24 107(5) . . ?
Co4 O23 Co5 119.06(13) . . ?
Co4 O23 Co7 109.84(12) . . ?
Co4 O23 H23 113(5) . . ?
Co5 O23 Co7 99.17(11) . . ?
Co5 O23 H23 104(5) . . ?
Co7 O23 H23 111(5) . . ?
H28A O28 H28B 109.5 . . ?
N2 N1 Co4 121.7(2) . . ?
C2 N1 Co4 131.0(3) . . ?
C2 N1 N2 107.2(3) . . ?
N1 N2 Co6 121.5(2) . . ?
C1 N2 Co6 132.0(3) . . ?
C1 N2 N1 106.5(3) . . ?
C1 N3 C2 105.3(3) . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
N7 N6 Co1 122.7(2) . . ?
C4 N6 Co1 129.5(3) . . ?
C4 N6 N7 107.0(3) . . ?
N6 N7 Co2 121.3(2) . . ?
C3 N7 Co2 130.0(3) . . ?
C3 N7 N6 106.3(3) . . ?
C3 N8 C4 105.8(3) . . ?
H9A N9 H9B 120.0 . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
N2 C1 N3 111.0(3) . . ?
N2 C1 N4 126.9(3) . . ?
N4 C1 N3 122.0(3) . . ?
N1 C2 N3 110.0(3) . . ?
N1 C2 N5 126.4(3) . . ?
N5 C2 N3 123.6(3) . . ?
N7 C3 N8 110.8(3) . . ?
N7 C3 N9 126.5(3) . . ?
N8 C3 N9 122.8(3) . . ?
N6 C4 N8 110.2(3) . . ?
N6 C4 N10 124.9(3) . . ?
N10 C4 N8 124.9(3) . . ?
C6 C5 C3AA 119.2(4) . . ?
C6 C5 C11 117.4(3) . . ?
C3AA C5 C11 123.4(3) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 C12 118.2(3) . . ?
C8 C7 C12 122.3(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C3AA 120.6(4) . . ?
C3AA C9 H9 119.7 . . ?
C5 C3AA C9 119.7(4) . . ?
C5 C3AA H3AA 120.1 . . ?
C9 C3AA H3AA 120.1 . . ?
O3 C11 C5 114.7(3) . . ?
O4 C11 O3 125.6(4) . . ?
O4 C11 C5 119.7(3) . . ?
O31 C12 C7 116.2(3) . . ?
O30 C12 O31 124.6(4) . . ?
O30 C12 C7 119.1(3) . . ?
C4AA C13 C18 119.7(3) . . ?
C4AA C13 C19 122.4(3) . . ?
C18 C13 C19 117.9(3) . . ?
C13 C4AA H4AA 120.1 . . ?
C13 C4AA C15 119.8(3) . . ?
C15 C4AA H4AA 120.1 . . ?
C4AA C15 C20 121.9(3) . . ?
C16 C15 C4AA 119.5(3) . . ?
C16 C15 C20 118.6(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
O5 C19 O6 125.0(3) . . ?
O5 C19 C13 116.2(3) . . ?
O6 C19 C13 118.9(3) . . ?
O7 C20 C15 118.2(3) . . ?
O8 C20 O7 123.6(3) . . ?
O8 C20 C15 118.2(3) . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 C27 117.2(3) . . ?
C26 C21 C27 123.2(4) . . ?
C21 C22 H22A 119.3 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22A 119.3 . . ?
C22 C23 C28 117.7(3) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 C28 123.0(3) . . ?
C23 C24 H24A 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 H25A 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 119.8(4) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O9 C27 O10 125.2(4) . . ?
O9 C27 C21 114.8(3) . . ?
O10 C27 C21 120.0(3) . . ?
O11 C28 O12 124.5(3) . . ?
O11 C28 C23 115.4(3) . . ?
O12 C28 C23 120.1(3) . . ?
C30 C29 C35 120.2(3) . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 C35 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 C36 119.8(3) . . ?
C32 C31 C36 120.9(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
O13 C35 C29 116.5(3) . . ?
O14 C35 O13 126.0(3) . . ?
O14 C35 C29 117.5(3) . . ?
O15 C36 O16 125.7(3) . . ?
O15 C36 C31 118.2(3) . . ?
O16 C36 C31 116.1(3) . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 C43 120.6(3) . . ?
C42 C37 C43 119.8(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C44 120.1(3) . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 C44 120.6(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
O17 C43 C37 116.1(3) . . ?
O18 C43 O17 126.9(3) . . ?
O18 C43 C37 116.9(3) . . ?
O19 C44 O20 125.4(3) . . ?
O19 C44 C39 118.1(3) . . ?
O20 C44 C39 116.5(3) . . ?
O25 C45 H45A 109.7 . . ?
O25 C45 H45B 109.7 . . ?
O25 C45 C46 109.8(4) . . ?
O25 C45 C46B 148.4(13) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H29A O29A H29B 109.5 . . ?
C0AA O1 H1A 109.5 . . ?
C10 O1 H1B 109.5 . . ?
Co1 O2 H2A 108.2 . . ?
Co1 O2 H2B 87.6 . . ?
H2A O2 H2B 110.4 . . ?
C49 O2 Co1 139.6(7) . . ?
O1 C0AA H0AA 109.5 . . ?
O1 C0AA H0AB 109.5 . . ?
O1 C0AA C1AA 110.7(8) . . ?
H0AA C0AA H0AB 108.1 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
O1 C10 H10C 108.6 . . ?
O1 C10 H10D 108.6 . . ?
O1 C10 C14 115(2) . . ?
H10C C10 H10D 107.5 . . ?
C14 C10 H10C 108.6 . . ?
C14 C10 H10D 108.6 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C49 C50 112.0(13) . . ?
O2 C49 H49A 109.2 . . ?
O2 C49 H49B 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
H29C O29B H29D 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O6 C19 O5 -57.7(4) . . . . ?
Co1 O6 C19 C13 122.9(3) . . . . ?
Co1 O9 C27 O10 -16.0(7) . . . . ?
Co1 O9 C27 C21 164.3(3) . . . . ?
Co1 O13 C35 O14 23.0(6) . . . . ?
Co1 O13 C35 C29 -158.3(2) . . . . ?
Co1 N6 N7 Co2 7.5(4) . . . . ?
Co1 N6 N7 C3 171.5(3) . . . . ?
Co1 N6 C4 N8 -171.0(3) . . . . ?
Co1 N6 C4 N10 5.7(6) . . . . ?
Co1 O2 C49 C50 66.4(16) . . . . ?
Co2 O3 C11 O4 -15.2(7) . . . . ?
Co2 O3 C11 C5 165.2(3) . . . . ?
Co2 O6 C19 O5 71.9(4) . . . . ?
Co2 O6 C19 C13 -107.4(3) . . . . ?
Co2 O17 C43 O18 -24.6(6) . . . . ?
Co2 O17 C43 C37 156.2(2) . . . . ?
Co2 O25 C45 C46 128.6(4) . . . . ?
Co2 O25 C45 C46B -43(3) . . . . ?
Co2 N7 C3 N8 161.6(3) . . . . ?
Co2 N7 C3 N9 -19.6(6) . . . . ?
Co3 O30 C12 O31 18.2(6) 2_655 . . . ?
Co3 O30 C12 C7 -164.0(3) 2_655 . . . ?
Co3 O10 C27 O9 17.2(5) . . . . ?
Co3 O10 C27 C21 -163.1(3) . . . . ?
Co3 O14 C35 O13 -1.4(6) . . . . ?
Co3 O14 C35 C29 180.0(2) . . . . ?
Co3 O15 C36 O16 1.3(6) 3 . . . ?
Co3 O15 C36 C31 -179.8(2) 3 . . . ?
Co4 O7 C20 O8 58.5(4) 2_655 . . . ?
Co4 O7 C20 C15 -121.9(3) 2_655 . . . ?
Co4 O11 C28 O12 11.5(6) 2_655 . . . ?
Co4 O11 C28 C23 -169.1(3) 2_655 . . . ?
Co4 O20 C44 O19 20.0(5) 3_756 . . . ?
Co4 O20 C44 C39 -161.3(2) 3_756 . . . ?
Co4 N1 N2 Co6 -3.3(4) . . . . ?
Co4 N1 N2 C1 175.4(3) . . . . ?
Co4 N1 C2 N3 -175.6(3) . . . . ?
Co4 N1 C2 N5 6.7(6) . . . . ?
Co5 O5 C19 O6 -8.6(5) . . . . ?
Co5 O5 C19 C13 170.8(2) . . . . ?
Co5 O8 C20 O7 8.8(5) 2_655 . . . ?
Co5 O8 C20 C15 -170.7(2) 2_655 . . . ?
Co6 O31 C12 O30 16.2(6) 2_655 . . . ?
Co6 O31 C12 C7 -161.7(2) 2_655 . . . ?
Co6 O7 C20 O8 -71.1(4) 2_655 . . . ?
Co6 O7 C20 C15 108.5(3) 2_655 . . . ?
Co6 O16 C36 O15 -30.7(5) 3 . . . ?
Co6 O16 C36 C31 150.4(2) 3 . . . ?
Co6 N2 C1 N3 180.0(3) . . . . ?
Co6 N2 C1 N4 2.1(6) . . . . ?
Co7 O4 C11 O3 -9.9(5) . . . . ?
Co7 O4 C11 C5 169.7(2) . . . . ?
Co7 O12 C28 O11 -24.1(5) 2_655 . . . ?
Co7 O12 C28 C23 156.5(3) 2_655 . . . ?
Co7 O18 C43 O17 -4.8(6) . . . . ?
Co7 O18 C43 C37 174.4(2) . . . . ?
Co7 O19 C44 O20 3.7(6) 3_756 . . . ?
Co7 O19 C44 C39 -174.9(2) 3_756 . . . ?
N1 N2 C1 N3 1.4(4) . . . . ?
N1 N2 C1 N4 -176.5(4) . . . . ?
N2 N1 C2 N3 0.7(4) . . . . ?
N2 N1 C2 N5 -176.9(4) . . . . ?
N6 N7 C3 N8 -0.5(4) . . . . ?
N6 N7 C3 N9 178.2(4) . . . . ?
N7 N6 C4 N8 -1.8(4) . . . . ?
N7 N6 C4 N10 174.8(4) . . . . ?
C1 N3 C2 N1 0.1(4) . . . . ?
C1 N3 C2 N5 177.8(4) . . . . ?
C2 N1 N2 Co6 179.9(2) . . . . ?
C2 N1 N2 C1 -1.3(4) . . . . ?
C2 N3 C1 N2 -0.9(4) . . . . ?
C2 N3 C1 N4 177.1(4) . . . . ?
C3 N8 C4 N6 1.5(4) . . . . ?
C3 N8 C4 N10 -175.2(4) . . . . ?
C4 N6 N7 Co2 -162.6(3) . . . . ?
C4 N6 N7 C3 1.4(4) . . . . ?
C4 N8 C3 N7 -0.5(4) . . . . ?
C4 N8 C3 N9 -179.3(4) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C5 C6 C7 C12 177.2(3) . . . . ?
C6 C5 C3AA C9 0.4(6) . . . . ?
C6 C5 C11 O3 -9.7(5) . . . . ?
C6 C5 C11 O4 170.6(3) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C6 C7 C12 O31 14.8(5) . . . . ?
C6 C7 C12 O30 -163.2(4) . . . . ?
C7 C8 C9 C3AA 0.1(6) . . . . ?
C8 C7 C12 O31 -167.3(4) . . . . ?
C8 C7 C12 O30 14.7(6) . . . . ?
C8 C9 C3AA C5 -0.6(6) . . . . ?
C3AA C5 C6 C7 0.3(6) . . . . ?
C3AA C5 C11 O3 172.0(4) . . . . ?
C3AA C5 C11 O4 -7.7(6) . . . . ?
C11 C5 C6 C7 -178.1(3) . . . . ?
C11 C5 C3AA C9 178.7(4) . . . . ?
C12 C7 C8 C9 -177.3(4) . . . . ?
C13 C4AA C15 C16 -1.2(5) . . . . ?
C13 C4AA C15 C20 178.2(3) . . . . ?
C4AA C13 C18 C17 -0.5(6) . . . . ?
C4AA C13 C19 O5 168.7(3) . . . . ?
C4AA C13 C19 O6 -11.9(5) . . . . ?
C4AA C15 C16 C17 -0.4(6) . . . . ?
C4AA C15 C20 O7 13.4(5) . . . . ?
C4AA C15 C20 O8 -167.1(3) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C15 C20 O7 -167.3(3) . . . . ?
C16 C15 C20 O8 12.2(5) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C18 C13 C4AA C15 1.6(5) . . . . ?
C18 C13 C19 O5 -11.2(5) . . . . ?
C18 C13 C19 O6 168.3(3) . . . . ?
C19 C13 C4AA C15 -178.3(3) . . . . ?
C19 C13 C18 C17 179.4(4) . . . . ?
C20 C15 C16 C17 -179.7(4) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C21 C22 C23 C28 175.7(3) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
C22 C21 C27 O9 25.8(5) . . . . ?
C22 C21 C27 O10 -153.9(4) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C22 C23 C28 O11 -29.4(5) . . . . ?
C22 C23 C28 O12 150.1(4) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C23 C28 O11 145.5(4) . . . . ?
C24 C23 C28 O12 -35.0(6) . . . . ?
C24 C25 C26 C21 0.6(7) . . . . ?
C26 C21 C22 C23 -0.1(6) . . . . ?
C26 C21 C27 O9 -148.7(4) . . . . ?
C26 C21 C27 O10 31.6(6) . . . . ?
C27 C21 C22 C23 -174.9(4) . . . . ?
C27 C21 C26 C25 174.0(4) . . . . ?
C28 C23 C24 C25 -175.3(4) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C29 C30 C31 C36 179.7(3) . . . . ?
C30 C29 C34 C33 1.0(6) . . . . ?
C30 C29 C35 O13 167.3(3) . . . . ?
C30 C29 C35 O14 -13.9(5) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C30 C31 C36 O15 13.0(5) . . . . ?
C30 C31 C36 O16 -167.9(3) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C32 C31 C36 O15 -167.5(4) . . . . ?
C32 C31 C36 O16 11.5(5) . . . . ?
C32 C33 C34 C29 -0.4(7) . . . . ?
C34 C29 C30 C31 -0.9(6) . . . . ?
C34 C29 C35 O13 -13.8(5) . . . . ?
C34 C29 C35 O14 165.0(4) . . . . ?
C35 C29 C30 C31 178.0(3) . . . . ?
C35 C29 C34 C33 -177.9(4) . . . . ?
C36 C31 C32 C33 -179.1(4) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C37 C38 C39 C44 179.0(3) . . . . ?
C38 C37 C42 C41 0.0(6) . . . . ?
C38 C37 C43 O17 -164.6(3) . . . . ?
C38 C37 C43 O18 16.1(5) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C38 C39 C44 O19 -21.4(5) . . . . ?
C38 C39 C44 O20 159.8(3) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C40 C39 C44 O19 157.2(3) . . . . ?
C40 C39 C44 O20 -21.5(5) . . . . ?
C40 C41 C42 C37 0.3(6) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C42 C37 C43 O17 17.8(5) . . . . ?
C42 C37 C43 O18 -161.5(3) . . . . ?
C43 C37 C38 C39 -177.9(3) . . . . ?
C43 C37 C42 C41 177.7(3) . . . . ?
C44 C39 C40 C41 -178.7(3) . . . . ?

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

data_a150427a_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1413446'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_audit_creation_date             2015-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H56 Co14 N20 O48 S4)'
_chemical_formula_sum            'C26 H28 Co7 N10 O24 S2'
_chemical_formula_weight         1341.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.4315(14)
_cell_length_b                   13.956(3)
_cell_length_c                   20.444(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.124(18)
_cell_angle_gamma                90
_cell_volume                     2093.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    496
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.6580
_cell_measurement_theta_min      6.0500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3444
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.062
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         3.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   32.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   38.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   33.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   38.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   34.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   57.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00  -13.00   1.0000    1.5100
omega____ theta____ kappa____ phi______ frames
    -      -40.1801   57.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -15.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   90.00  159.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   45.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000   60.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1194437000
_diffrn_orient_matrix_UB_12      0.0693483000
_diffrn_orient_matrix_UB_13      0.0471387000
_diffrn_orient_matrix_UB_21      0.1653594000
_diffrn_orient_matrix_UB_22      -0.0244616000
_diffrn_orient_matrix_UB_23      -0.0339137000
_diffrn_orient_matrix_UB_31      -0.0508092000
_diffrn_orient_matrix_UB_32      0.0822555000
_diffrn_orient_matrix_UB_33      -0.0494229000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5032 2227 1522
2 0.4968 2159 1522

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1390
_reflns_number_total             3444
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.564
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.1170
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.3093
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.512(5) 0.488(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N6-C6
 1.35 with sigma of 0.01
 N7-C4
 2.3 with sigma of 0.01
 C8-C5
 2.13 with sigma of 0.01
 C8-C4
 2.17 with sigma of 0.01
 N9-N7
 2.33 with sigma of 0.01
 N9-C5
 2.22 with sigma of 0.01
 N7-C5
 1.39 with sigma of 0.01
 C8-N7
 1.37 with sigma of 0.01
 N9-C8
 1.4 with sigma of 0.01
 N9-C4
 1.35 with sigma of 0.01
 C5-C4 = N3-C4 = N3-C2 = N1-C2 = N1-C6 = C6-C5
 1.39 with sigma of 0.01
 N1-N6 \\sim N6-C5
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
N1 \\sim N3 \\sim N6 \\sim N7 \\sim N9 \\sim C2 \\sim C4 \\sim C5 \\sim C6
\\sim C8: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
C14 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: N6(0.5) H6A(0.5) H6B(0.5) N1(0.5) C2(0.5) H2(0.5) N3(0.5) C4(0.5)
 C5(0.5) N7(0.5) C8(0.5) H8(0.5) N9(0.5) C6(0.5)
6.a Riding coordinates:
 O7W(H7WA,H7WB)
6.b Ternary CH refined with riding coordinates:
 O5(H5), O6(H6)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C2(H2), C8(H8)
6.d Fitted pentagon refined as free rotating group:
 C4(C5,N7,C8,N9)
6.e X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_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 0.5000 0.5000 0.5000 0.0167(13) Uani 1 4 d S T P . .
Co2 Co 0.5000 0.7242(3) 0.5000 0.0255(11) Uani 1 2 d S T P . .
Co3 Co 0.5214(4) 0.38571(19) 0.36960(11) 0.0209(8) Uani 1 1 d . . . . .
O1 O 0.8673(19) 0.3240(8) 0.0515(5) 0.037(3) Uani 1 1 d . . . . .
S1 S 0.9051(9) 0.5000 0.3394(3) 0.0265(15) Uani 1 2 d S T P . .
O3 O 0.717(2) 0.5000 0.3557(7) 0.024(4) Uani 1 2 d S T P . .
O2 O 0.8658(18) 0.2459(8) 0.1465(6) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.9998(17) 0.4133(10) 0.3596(6) 0.047(4) Uani 1 1 d . . . . .
O5 O 0.3576(16) 0.6158(7) 0.5325(5) 0.023(3) Uani 1 1 d . . . . .
H5 H 0.2242 0.6167 0.5220 0.028 Uiso 1 1 calc R . . . .
O6 O 0.382(2) 0.5000 0.3993(6) 0.018(4) Uani 1 2 d S T P . .
H6 H 0.2492 0.5000 0.3883 0.022 Uiso 1 2 calc RS T P . .
O7W O 0.6946(17) 0.7103(8) 0.5942(5) 0.026(3) Uani 1 1 d . . . . .
H7WA H 0.7859 0.6832 0.5834 0.039 Uiso 1 1 d R . . . .
H7WB H 0.7229 0.7657 0.6085 0.039 Uiso 1 1 d R . . . .
C10 C 0.846(3) 0.4146(12) 0.1485(8) 0.027(2) Uani 1 1 d . U . . .
C11 C 0.858(3) 0.4162(12) 0.2183(8) 0.027(2) Uani 1 1 d . U . . .
H11 H 0.8575 0.3587 0.2413 0.033 Uiso 1 1 calc R . . A .
C12 C 0.871(4) 0.5000 0.2521(11) 0.027(2) Uani 1 2 d S TU P . .
C13 C 0.839(4) 0.5000 0.1153(11) 0.027(2) Uani 1 2 d S TU P . .
H13 H 0.8287 0.5000 0.0694 0.033 Uiso 1 2 calc RS T P . .
C14 C 0.859(3) 0.3187(13) 0.1135(8) 0.027(2) Uani 1 1 d . U . . .
N6 N 0.230(3) 0.4738(13) 0.0637(8) 0.026(3) Uani 0.5 1 d D U . A -1
H6A H 0.2265 0.5313 0.0485 0.031 Uiso 0.5 1 calc R . . A -1
H6B H 0.1989 0.4265 0.0375 0.031 Uiso 0.5 1 calc R . . A -1
N1 N 0.304(5) 0.3664(15) 0.1544(10) 0.025(2) Uani 0.5 1 d D U . A -1
C2 C 0.362(5) 0.352(2) 0.2210(11) 0.025(2) Uani 0.5 1 d D U . A -1
H2 H 0.3662 0.2893 0.2360 0.030 Uiso 0.5 1 calc R . . A -1
N3 N 0.414(5) 0.4219(17) 0.2675(12) 0.025(2) Uani 0.5 1 d D U . A -1
C4 C 0.397(3) 0.5126(13) 0.2408(8) 0.025(2) Uani 0.5 1 d D U . A -1
C5 C 0.337(3) 0.5312(12) 0.1726(7) 0.025(2) Uani 0.5 1 d DG U . A -1
N7 N 0.334(4) 0.6321(13) 0.1633(8) 0.025(2) Uani 0.5 1 d DG U . A -1
C8 C 0.392(5) 0.6757(12) 0.2258(11) 0.025(2) Uani 0.5 1 d DG U . A -1
H8 H 0.4026 0.7412 0.2339 0.030 Uiso 0.5 1 calc R . . A -1
N9 N 0.431(4) 0.6019(17) 0.2737(7) 0.025(2) Uani 0.5 1 d DG U . A -1
C6 C 0.285(4) 0.4579(12) 0.1286(9) 0.025(2) Uani 0.5 1 d D U . A -1


_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 O5 2.097(11) 6_565 ?
Co1 O5 2.097(11) 2_656 ?
Co1 O5 2.097(11) . ?
Co1 O5 2.097(11) 5_666 ?
Co1 O6 2.105(13) 5_666 ?
Co1 O6 2.105(13) . ?
Co2 O1 2.086(12) 3_455 ?
Co2 O1 2.086(12) 4_655 ?
Co2 O5 2.018(11) 2_656 ?
Co2 O5 2.018(11) . ?
Co2 O7W 2.227(11) . ?
Co2 O7W 2.227(11) 2_656 ?
Co3 O3 2.209(12) . ?
Co3 O2 2.067(11) 7_655 ?
Co3 O5 2.061(10) 5_666 ?
Co3 O6 2.044(9) . ?
Co3 O7W 2.301(11) 5_666 ?
Co3 N3 2.17(2) . ?
O1 Co2 2.086(12) 3_544 ?
O1 C14 1.280(18) . ?
S1 O3 1.484(17) . ?
S1 O4 1.427(12) . ?
S1 O4 1.427(12) 6_565 ?
S1 C12 1.76(2) . ?
O3 Co3 2.209(12) 6_565 ?
O2 Co3 2.067(11) 7_655 ?
O2 C14 1.217(19) . ?
O5 Co3 2.061(10) 5_666 ?
O5 H5 0.9800 . ?
O6 Co3 2.044(9) 6_565 ?
O6 H6 0.9800 . ?
O7W Co3 2.301(11) 5_666 ?
O7W H7WA 0.8366 . ?
O7W H7WB 0.8405 . ?
C10 C11 1.42(2) . ?
C10 C13 1.368(18) . ?
C10 C14 1.53(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(19) . ?
C12 C11 1.354(19) 6_565 ?
C13 C10 1.368(18) 6_565 ?
C13 H13 0.9300 . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C6 1.343(13) . ?
N1 C2 1.376(13) . ?
N1 C6 1.380(13) . ?
C2 H2 0.9300 . ?
C2 N3 1.372(13) . ?
N3 C4 1.376(13) . ?
C4 C5 1.4200 . ?
C4 N9 1.4200 . ?
C5 N7 1.4200 . ?
C5 C6 1.375(13) . ?
N7 C8 1.4200 . ?
C8 H8 0.9300 . ?
C8 N9 1.4200 . ?

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
O5 Co1 O5 180.0(4) 6_565 2_656 ?
O5 Co1 O5 100.9(6) 2_656 5_666 ?
O5 Co1 O5 79.1(6) 6_565 5_666 ?
O5 Co1 O5 79.1(6) 2_656 . ?
O5 Co1 O5 100.9(6) 6_565 . ?
O5 Co1 O5 180.0 5_666 . ?
O5 Co1 O6 99.1(4) 6_565 . ?
O5 Co1 O6 99.1(4) 5_666 5_666 ?
O5 Co1 O6 80.9(4) 2_656 . ?
O5 Co1 O6 99.1(4) 2_656 5_666 ?
O5 Co1 O6 80.9(4) 5_666 . ?
O5 Co1 O6 80.9(4) 6_565 5_666 ?
O5 Co1 O6 80.9(4) . 5_666 ?
O5 Co1 O6 99.1(4) . . ?
O6 Co1 O6 180.0 . 5_666 ?
O1 Co2 O1 96.2(7) 3_455 4_655 ?
O1 Co2 O7W 101.6(4) 4_655 . ?
O1 Co2 O7W 85.2(5) 4_655 2_656 ?
O1 Co2 O7W 85.2(5) 3_455 . ?
O1 Co2 O7W 101.6(4) 3_455 2_656 ?
O5 Co2 O1 168.9(4) . 4_655 ?
O5 Co2 O1 91.1(5) . 3_455 ?
O5 Co2 O1 168.9(4) 2_656 3_455 ?
O5 Co2 O1 91.1(5) 2_656 4_655 ?
O5 Co2 O5 82.9(6) . 2_656 ?
O5 Co2 O7W 85.2(4) . 2_656 ?
O5 Co2 O7W 87.3(4) . . ?
O5 Co2 O7W 87.3(4) 2_656 2_656 ?
O5 Co2 O7W 85.2(4) 2_656 . ?
O7W Co2 O7W 170.0(6) 2_656 . ?
O3 Co3 O7W 165.9(4) . 5_666 ?
O2 Co3 O3 109.2(5) 7_655 . ?
O2 Co3 O7W 81.7(4) 7_655 5_666 ?
O2 Co3 N3 98.6(8) 7_655 . ?
O5 Co3 O3 86.4(5) 5_666 . ?
O5 Co3 O2 91.1(5) 5_666 7_655 ?
O5 Co3 O7W 84.3(4) 5_666 5_666 ?
O5 Co3 N3 166.7(8) 5_666 . ?
O6 Co3 O3 81.3(5) . . ?
O6 Co3 O2 167.8(5) . 7_655 ?
O6 Co3 O5 83.3(5) . 5_666 ?
O6 Co3 O7W 87.0(5) . 5_666 ?
O6 Co3 N3 88.8(9) . . ?
N3 Co3 O3 81.8(10) . . ?
N3 Co3 O7W 106.0(10) . 5_666 ?
C14 O1 Co2 124.2(12) . 3_544 ?
O3 S1 C12 103.7(11) . . ?
O4 S1 O3 111.9(6) 6_565 . ?
O4 S1 O3 111.9(6) . . ?
O4 S1 O4 115.9(12) . 6_565 ?
O4 S1 C12 106.2(7) 6_565 . ?
O4 S1 C12 106.2(7) . . ?
Co3 O3 Co3 92.5(6) 6_565 . ?
S1 O3 Co3 133.7(3) . . ?
S1 O3 Co3 133.7(3) . 6_565 ?
C14 O2 Co3 129.5(11) . 7_655 ?
Co1 O5 H5 118.9 . . ?
Co2 O5 Co1 99.0(5) . . ?
Co2 O5 Co3 99.0(5) . 5_666 ?
Co2 O5 H5 118.9 . . ?
Co3 O5 Co1 97.8(5) 5_666 . ?
Co3 O5 H5 118.9 5_666 . ?
Co1 O6 H6 118.1 . . ?
Co3 O6 Co1 98.0(5) 6_565 . ?
Co3 O6 Co1 98.0(5) . . ?
Co3 O6 Co3 102.6(6) 6_565 . ?
Co3 O6 H6 118.1 6_565 . ?
Co3 O6 H6 118.1 . . ?
Co2 O7W Co3 86.5(4) . 5_666 ?
Co2 O7W H7WA 104.7 . . ?
Co2 O7W H7WB 108.2 . . ?
Co3 O7W H7WA 117.3 5_666 . ?
Co3 O7W H7WB 124.9 5_666 . ?
H7WA O7W H7WB 109.8 . . ?
C11 C10 C14 119.1(15) . . ?
C13 C10 C11 118.6(17) . . ?
C13 C10 C14 122.1(15) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(17) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 S1 120.3(11) 6_565 . ?
C11 C12 S1 120.3(11) . . ?
C11 C12 C11 119(2) 6_565 . ?
C10 C13 C10 121(2) 6_565 . ?
C10 C13 H13 119.4 . . ?
C10 C13 H13 119.4 6_565 . ?
O1 C14 C10 115.5(15) . . ?
O2 C14 O1 126.3(17) . . ?
O2 C14 C10 118.2(14) . . ?
H6A N6 H6B 120.0 . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
C2 N1 C6 120(2) . . ?
N1 C2 H2 116.8 . . ?
N3 C2 N1 126(3) . . ?
N3 C2 H2 116.8 . . ?
C2 N3 Co3 121.5(15) . . ?
C2 N3 C4 112(2) . . ?
C4 N3 Co3 126.3(17) . . ?
N3 C4 C5 123.6(15) . . ?
N3 C4 N9 128.4(15) . . ?
N9 C4 C5 108.0 . . ?
N7 C5 C4 108.0 . . ?
C6 C5 C4 121.1(13) . . ?
C6 C5 N7 130.8(14) . . ?
C5 N7 C8 108.0 . . ?
N7 C8 H8 126.0 . . ?
N7 C8 N9 108.0 . . ?
N9 C8 H8 126.0 . . ?
C4 N9 C8 108.0 . . ?
N6 C6 N1 121.8(11) . . ?
N6 C6 C5 122.1(11) . . ?
C5 C6 N1 116.0(17) . . ?

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
O7W H7WA O4 0.84 2.26 2.889(17) 131.8 5_766
O7W H7WB N1 0.84 1.74 2.57(3) 166.8 3
O7W H7WB N7 0.84 1.92 2.73(14) 161.3 8_565

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
Co2 O1 C14 O2 -27(3) 3_544 . . . ?
Co2 O1 C14 C10 150.4(12) 3_544 . . . ?
Co3 O2 C14 O1 24(3) 7_655 . . . ?
Co3 O2 C14 C10 -153.7(13) 7_655 . . . ?
Co3 N3 C4 C5 175.8(14) . . . . ?
Co3 N3 C4 N9 -5(4) . . . . ?
O3 S1 C12 C11 -90(2) . . . . ?
O3 S1 C12 C11 90(2) . . . 6_565 ?
O4 S1 O3 Co3 -26.1(15) . . . . ?
O4 S1 O3 Co3 26.1(15) 6_565 . . 6_565 ?
O4 S1 O3 Co3 158.1(10) . . . 6_565 ?
O4 S1 O3 Co3 -158.1(10) 6_565 . . . ?
O4 S1 C12 C11 152(2) 6_565 . . . ?
O4 S1 C12 C11 28(2) . . . . ?
O4 S1 C12 C11 -28(2) 6_565 . . 6_565 ?
O4 S1 C12 C11 -152(2) . . . 6_565 ?
C10 C11 C12 S1 -174.5(16) . . . . ?
C10 C11 C12 C11 5(4) . . . 6_565 ?
C11 C10 C13 C10 1(4) . . . 6_565 ?
C11 C10 C14 O1 -172.7(17) . . . . ?
C11 C10 C14 O2 5(3) . . . . ?
C12 S1 O3 Co3 87.9(11) . . . . ?
C12 S1 O3 Co3 -87.9(11) . . . 6_565 ?
C13 C10 C11 C12 -3(3) . . . . ?
C13 C10 C14 O1 2(3) . . . . ?
C13 C10 C14 O2 180(2) . . . . ?
C14 C10 C11 C12 172(2) . . . . ?
C14 C10 C13 C10 -173.2(15) . . . 6_565 ?
N1 C2 N3 Co3 -175(3) . . . . ?
N1 C2 N3 C4 2(5) . . . . ?
C2 N1 C6 N6 180(3) . . . . ?
C2 N1 C6 C5 3(5) . . . . ?
C2 N3 C4 C5 -2(5) . . . . ?
C2 N3 C4 N9 177(2) . . . . ?
N3 C4 C5 N7 179(3) . . . . ?
N3 C4 C5 C6 2(4) . . . . ?
N3 C4 N9 C8 -179(3) . . . . ?
C4 C5 N7 C8 0.0 . . . . ?
C4 C5 C6 N6 -179(2) . . . . ?
C4 C5 C6 N1 -3(4) . . . . ?
C5 C4 N9 C8 0.0 . . . . ?
C5 N7 C8 N9 0.0 . . . . ?
N7 C5 C6 N6 5(5) . . . . ?
N7 C5 C6 N1 -179(2) . . . . ?
N7 C8 N9 C4 0.0 . . . . ?
N9 C4 C5 N7 0.0 . . . . ?
N9 C4 C5 C6 -177(3) . . . . ?
C6 N1 C2 N3 -3(5) . . . . ?
C6 C5 N7 C8 177(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(5)
2 0.488(5)

