# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_kb2070
_database_code_depnum_ccdc_archive 'CCDC 1545739'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2016-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Co N12, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C34 H48 Co F12 N14 O8 S4'
_chemical_formula_weight         1196.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 C24 H32 N12'
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'
F F 0.0171 0.0103 '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                   11.0532(5)
_cell_length_b                   11.1257(5)
_cell_length_c                   20.1637(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.154(5)
_cell_angle_gamma                90
_cell_volume                     2454.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7970
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.742
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00  -59.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -38.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   57.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00    9.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -38.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   57.0000 -180.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0199216000
_diffrn_orient_matrix_UB_12      -0.0331473000
_diffrn_orient_matrix_UB_13      0.0295607000
_diffrn_orient_matrix_UB_21      -0.0016272000
_diffrn_orient_matrix_UB_22      0.0531050000
_diffrn_orient_matrix_UB_23      0.0193260000
_diffrn_orient_matrix_UB_31      -0.0617438000
_diffrn_orient_matrix_UB_32      -0.0121294000
_diffrn_orient_matrix_UB_33      0.0036364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4447
_reflns_number_total             5012
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.431
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.035
_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)+(0.0237P)²+1.7142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0717
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C15(H15A,H15B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14), C17(H17), C19(H19),
 C20(H20)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.500000 0.000000 0.00956(9) Uani 1 2 d S T P . .
N2 N 0.19283(12) 0.53105(12) -0.00560(7) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.03079(12) 0.56504(13) 0.10227(7) 0.0118(3) Uani 1 1 d . . . . .
N4 N 0.03310(12) 0.32056(12) 0.03873(7) 0.0124(3) Uani 1 1 d . . . . .
C5 C 0.24994(15) 0.51197(15) -0.05793(9) 0.0124(3) Uani 1 1 d . . . . .
H5 H 0.220253 0.460815 -0.094348 0.015 Uiso 1 1 calc R . . . .
N6 N 0.35580(12) 0.57422(13) -0.05323(7) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.36755(16) 0.63744(16) 0.00587(9) 0.0154(4) Uani 1 1 d . . . . .
H7 H 0.432406 0.689777 0.023041 0.018 Uiso 1 1 calc R . . . .
C8 C 0.26697(15) 0.60953(15) 0.03475(9) 0.0145(4) Uani 1 1 d . . . . .
H8 H 0.250245 0.639697 0.076578 0.017 Uiso 1 1 calc R . . . .
C9 C 0.43945(16) 0.57306(19) -0.10420(9) 0.0208(4) Uani 1 1 d . . . . .
H9A H 0.395498 0.603619 -0.147081 0.025 Uiso 1 1 calc R . . . .
H9B H 0.464364 0.489174 -0.111508 0.025 Uiso 1 1 calc R . . . .
C10 C 0.55237(16) 0.64851(17) -0.08420(9) 0.0195(4) Uani 1 1 d . . . . .
H10A H 0.606004 0.642655 -0.118826 0.029 Uiso 1 1 calc GR . . . .
H10B H 0.595814 0.619271 -0.041502 0.029 Uiso 1 1 calc GR . . . .
H10C H 0.528558 0.732537 -0.079312 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.00457(15) 0.67267(15) 0.12460(8) 0.0126(3) Uani 1 1 d . . . . .
H11 H -0.040192 0.732475 0.097871 0.015 Uiso 1 1 calc R . . . .
N12 N 0.04920(13) 0.68683(13) 0.18986(7) 0.0142(3) Uani 1 1 d . . . . .
C13 C 0.10794(16) 0.58145(16) 0.21077(9) 0.0179(4) Uani 1 1 d . . . . .
H13 H 0.148829 0.564035 0.254389 0.022 Uiso 1 1 calc R . . . .
C14 C 0.09589(16) 0.50755(16) 0.15688(9) 0.0155(4) Uani 1 1 d . . . . .
H14 H 0.127400 0.428135 0.156599 0.019 Uiso 1 1 calc R . . . .
C15 C 0.03668(17) 0.79427(17) 0.23060(9) 0.0189(4) Uani 1 1 d . . . . .
H15A H -0.006499 0.772458 0.268677 0.023 Uiso 1 1 calc R . . . .
H15B H -0.013586 0.854618 0.203074 0.023 Uiso 1 1 calc R . . . .
C16 C 0.15957(18) 0.84939(18) 0.25741(10) 0.0266(4) Uani 1 1 d . . . . .
H16A H 0.203426 0.869545 0.219925 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.207731 0.791694 0.286957 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.146880 0.922495 0.282641 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.13391(15) 0.25664(15) 0.04028(8) 0.0134(3) Uani 1 1 d . . . . .
H17 H 0.201894 0.280253 0.019322 0.016 Uiso 1 1 calc R . . . .
N18 N 0.12903(13) 0.15394(13) 0.07511(7) 0.0142(3) Uani 1 1 d . . . . .
C19 C 0.01769(16) 0.15205(16) 0.09758(9) 0.0175(4) Uani 1 1 d . . . . .
H19 H -0.012593 0.091134 0.123863 0.021 Uiso 1 1 calc R . . . .
C20 C -0.04077(16) 0.25465(16) 0.07479(9) 0.0161(4) Uani 1 1 d . . . . .
H20 H -0.120408 0.277473 0.082519 0.019 Uiso 1 1 calc R . . . .
C21 C 0.22669(17) 0.06410(16) 0.08833(10) 0.0198(4) Uani 1 1 d . . . . .
H21A H 0.259382 0.064819 0.136656 0.024 Uiso 1 1 calc R . . . .
H21B H 0.294136 0.085647 0.063084 0.024 Uiso 1 1 calc R . . . .
C22 C 0.18154(19) -0.06101(17) 0.06837(10) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.148122 -0.061799 0.020677 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.117623 -0.084264 0.094932 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.249657 -0.117971 0.076560 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.37495(17) -0.02680(17) -0.09573(9) 0.0204(4) Uani 1 1 d . . . . .
F24 F 0.38672(10) -0.05902(10) -0.03171(5) 0.0277(3) Uani 1 1 d . . . . .
F25 F 0.31870(11) -0.11577(10) -0.13217(6) 0.0305(3) Uani 1 1 d . . . . .
F26 F 0.48606(10) -0.01313(11) -0.11260(6) 0.0322(3) Uani 1 1 d . . . . .
S27 S 0.28723(4) 0.11318(4) -0.10786(2) 0.01398(10) Uani 1 1 d . . . . .
O28 O 0.35583(12) 0.19978(12) -0.06534(6) 0.0211(3) Uani 1 1 d . . . . .
O29 O 0.16880(11) 0.08008(11) -0.09278(7) 0.0208(3) Uani 1 1 d . . . . .
N30 N 0.28475(14) 0.12806(13) -0.18562(7) 0.0176(3) Uani 1 1 d . . . . .
S31 S 0.31383(4) 0.24728(4) -0.22198(2) 0.01548(11) Uani 1 1 d . . . . .
O32 O 0.28773(13) 0.35554(12) -0.18873(7) 0.0255(3) Uani 1 1 d . . . . .
O33 O 0.26968(12) 0.23471(12) -0.29167(6) 0.0218(3) Uani 1 1 d . . . . .
C34 C 0.48101(18) 0.2468(2) -0.21891(10) 0.0291(5) Uani 1 1 d . . . . .
F35 F 0.51427(13) 0.33698(16) -0.25470(7) 0.0572(5) Uani 1 1 d . . . . .
F36 F 0.51813(11) 0.14478(14) -0.24352(7) 0.0459(4) Uani 1 1 d . . . . .
F37 F 0.53832(10) 0.25836(13) -0.15643(6) 0.0354(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.1779(14) 3_565 ?
Co1 N2 2.1779(14) . ?
Co1 N3 2.1663(14) 3_565 ?
Co1 N3 2.1663(14) . ?
Co1 N4 2.1560(14) . ?
Co1 N4 2.1560(14) 3_565 ?
N2 C5 1.321(2) . ?
N2 C8 1.381(2) . ?
N3 C11 1.326(2) . ?
N3 C14 1.384(2) . ?
N4 C17 1.318(2) . ?
N4 C20 1.379(2) . ?
C5 N6 1.351(2) . ?
N6 C7 1.374(2) . ?
N6 C9 1.477(2) . ?
C7 C8 1.362(2) . ?
C9 C10 1.511(2) . ?
C11 N12 1.347(2) . ?
N12 C13 1.377(2) . ?
N12 C15 1.468(2) . ?
C13 C14 1.354(2) . ?
C15 C16 1.518(3) . ?
C17 N18 1.346(2) . ?
N18 C19 1.371(2) . ?
N18 C21 1.468(2) . ?
C19 C20 1.359(2) . ?
C21 C22 1.514(3) . ?
C23 F24 1.328(2) . ?
C23 F25 1.333(2) . ?
C23 F26 1.329(2) . ?
C23 S27 1.8325(19) . ?
S27 O28 1.4331(13) . ?
S27 O29 1.4334(13) . ?
S27 N30 1.5731(15) . ?
N30 S31 1.5706(15) . ?
S31 O32 1.4276(14) . ?
S31 O33 1.4276(13) . ?
S31 C34 1.840(2) . ?
C34 F35 1.318(3) . ?
C34 F36 1.327(3) . ?
C34 F37 1.334(2) . ?

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
N2 Co1 N2 180.00(7) . 3_565 ?
N3 Co1 N2 91.51(5) . 3_565 ?
N3 Co1 N2 88.49(5) . . ?
N3 Co1 N2 88.49(5) 3_565 3_565 ?
N3 Co1 N2 91.51(5) 3_565 . ?
N3 Co1 N3 180.00(3) . 3_565 ?
N4 Co1 N2 92.79(5) 3_565 3_565 ?
N4 Co1 N2 87.21(5) 3_565 . ?
N4 Co1 N2 92.79(5) . . ?
N4 Co1 N2 87.21(5) . 3_565 ?
N4 Co1 N3 88.21(5) . . ?
N4 Co1 N3 91.79(5) 3_565 . ?
N4 Co1 N3 91.79(5) . 3_565 ?
N4 Co1 N3 88.21(5) 3_565 3_565 ?
N4 Co1 N4 180.0 . 3_565 ?
C5 N2 Co1 126.71(11) . . ?
C5 N2 C8 105.14(14) . . ?
C8 N2 Co1 124.97(11) . . ?
C11 N3 Co1 127.78(11) . . ?
C11 N3 C14 105.15(14) . . ?
C14 N3 Co1 126.64(11) . . ?
C17 N4 Co1 127.41(12) . . ?
C17 N4 C20 105.21(14) . . ?
C20 N4 Co1 126.92(11) . . ?
N2 C5 N6 111.63(15) . . ?
C5 N6 C7 107.31(14) . . ?
C5 N6 C9 124.62(14) . . ?
C7 N6 C9 128.07(14) . . ?
C8 C7 N6 105.76(15) . . ?
C7 C8 N2 110.15(15) . . ?
N6 C9 C10 112.62(15) . . ?
N3 C11 N12 111.71(15) . . ?
C11 N12 C13 106.91(14) . . ?
C11 N12 C15 126.24(15) . . ?
C13 N12 C15 126.85(14) . . ?
C14 C13 N12 106.42(15) . . ?
C13 C14 N3 109.80(15) . . ?
N12 C15 C16 112.18(15) . . ?
N4 C17 N18 111.96(15) . . ?
C17 N18 C19 106.85(14) . . ?
C17 N18 C21 126.16(15) . . ?
C19 N18 C21 126.96(15) . . ?
C20 C19 N18 106.34(15) . . ?
C19 C20 N4 109.64(15) . . ?
N18 C21 C22 111.82(15) . . ?
F24 C23 F25 108.00(16) . . ?
F24 C23 F26 108.24(15) . . ?
F24 C23 S27 109.64(13) . . ?
F25 C23 S27 111.16(12) . . ?
F26 C23 F25 108.64(16) . . ?
F26 C23 S27 111.06(13) . . ?
O28 S27 C23 105.45(8) . . ?
O28 S27 O29 117.87(8) . . ?
O28 S27 N30 117.29(8) . . ?
O29 S27 C23 103.60(8) . . ?
O29 S27 N30 110.56(8) . . ?
N30 S27 C23 99.00(8) . . ?
S31 N30 S27 125.33(10) . . ?
N30 S31 C34 104.65(9) . . ?
O32 S31 N30 115.15(8) . . ?
O32 S31 C34 104.80(9) . . ?
O33 S31 N30 108.22(8) . . ?
O33 S31 O32 118.77(8) . . ?
O33 S31 C34 103.55(9) . . ?
F35 C34 S31 109.64(15) . . ?
F35 C34 F36 108.74(18) . . ?
F35 C34 F37 108.16(17) . . ?
F36 C34 S31 110.62(14) . . ?
F36 C34 F37 107.76(18) . . ?
F37 C34 S31 111.82(14) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_date_sample_data_collection 2014-10-08
_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_kb2071b
_database_code_depnum_ccdc_archive 'CCDC 1545740'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2016-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H60 Co N12, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C40 H60 Co F12 N14 O8 S4'
_chemical_formula_weight         1280.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 N12 C40 H60'
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'
F F 0.0171 0.0103 '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                   11.15538(16)
_cell_length_b                   12.3581(3)
_cell_length_c                   21.4046(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.7361(15)
_cell_angle_gamma                90
_cell_volume                     2889.14(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7003
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9080
_cell_measurement_theta_min      3.4270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -38.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   19.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  150.0000 46
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0134851000
_diffrn_orient_matrix_UB_12      0.0484986000
_diffrn_orient_matrix_UB_13      0.0177178000
_diffrn_orient_matrix_UB_21      0.0635173000
_diffrn_orient_matrix_UB_22      -0.0095859000
_diffrn_orient_matrix_UB_23      0.0026052000
_diffrn_orient_matrix_UB_31      -0.0015589000
_diffrn_orient_matrix_UB_32      0.0290653000
_diffrn_orient_matrix_UB_33      -0.0287524000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5390
_reflns_number_total             5886
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.391
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.061
_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)+(0.0242P)²+1.5549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0648
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B),
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C12(H12), C14(H14), C15(H15), C19(H19), C21(H21),
 C22(H22)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.000000 0.500000 0.01271(7) Uani 1 2 d S T P . .
N2 N 0.89500(10) 0.14853(9) 0.49173(5) 0.0164(2) Uani 1 1 d . . . . .
N3 N 0.98108(11) -0.00253(9) 0.39794(5) 0.0161(2) Uani 1 1 d . . . . .
N4 N 0.83206(10) -0.09292(9) 0.48862(5) 0.0157(2) Uani 1 1 d . . . . .
C5 C 0.85687(13) 0.20600(11) 0.43907(7) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.868021 0.184824 0.397965 0.022 Uiso 1 1 calc R . . . .
N6 N 0.80047(11) 0.29796(10) 0.45083(6) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.80103(14) 0.29977(13) 0.51496(8) 0.0254(3) Uani 1 1 d . . . . .
H7 H 0.767335 0.354194 0.537602 0.030 Uiso 1 1 calc R . . . .
C8 C 0.85972(14) 0.20767(12) 0.53973(7) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.874135 0.187300 0.583414 0.027 Uiso 1 1 calc R . . . .
C9 C 0.75169(14) 0.38190(12) 0.40384(8) 0.0272(3) Uani 1 1 d . . . . .
H9A H 0.665771 0.397597 0.406339 0.033 Uiso 1 1 calc R . . . .
H9B H 0.752120 0.354488 0.360422 0.033 Uiso 1 1 calc R . . . .
C10 C 0.82621(14) 0.48612(12) 0.41496(8) 0.0252(3) Uani 1 1 d . . . . .
H10A H 0.790880 0.539392 0.381753 0.030 Uiso 1 1 calc R . . . .
H10B H 0.819590 0.516662 0.456884 0.030 Uiso 1 1 calc R . . . .
C11 C 0.96093(14) 0.46966(14) 0.41354(8) 0.0280(3) Uani 1 1 d . . . . .
H11A H 0.998620 0.422669 0.449007 0.042 Uiso 1 1 calc GR . . . .
H11B H 1.002719 0.539831 0.417665 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.968136 0.435890 0.373045 0.042 Uiso 1 1 calc GR . . . .
C12 C 1.05668(13) 0.04677(12) 0.36671(6) 0.0165(3) Uani 1 1 d . . . . .
H12 H 1.128238 0.084811 0.386709 0.020 Uiso 1 1 calc R . . . .
N13 N 1.01922(11) 0.03615(10) 0.30288(5) 0.0188(3) Uani 1 1 d . . . . .
C14 C 0.91253(14) -0.02316(12) 0.29238(7) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.864209 -0.043435 0.252261 0.027 Uiso 1 1 calc R . . . .
C15 C 0.89023(13) -0.04688(12) 0.35101(7) 0.0196(3) Uani 1 1 d . . . . .
H15 H 0.822518 -0.087726 0.358665 0.024 Uiso 1 1 calc R . . . .
C16 C 1.07842(14) 0.08702(14) 0.25487(7) 0.0245(3) Uani 1 1 d . . . . .
H16A H 1.098267 0.030687 0.225683 0.029 Uiso 1 1 calc R . . . .
H16B H 1.156094 0.121172 0.276496 0.029 Uiso 1 1 calc R . . . .
C17 C 0.99636(15) 0.17245(14) 0.21615(7) 0.0267(3) Uani 1 1 d . . . . .
H17A H 1.042630 0.210032 0.187723 0.032 Uiso 1 1 calc R . . . .
H17B H 0.925154 0.136351 0.188988 0.032 Uiso 1 1 calc R . . . .
C18 C 0.95075(16) 0.25559(14) 0.25848(8) 0.0316(4) Uani 1 1 d . . . . .
H18A H 1.020120 0.283215 0.290107 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.891577 0.221440 0.280417 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.911246 0.315571 0.232148 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.71927(12) -0.05440(11) 0.47203(6) 0.0160(3) Uani 1 1 d . . . . .
H19 H 0.699473 0.020457 0.470182 0.019 Uiso 1 1 calc R . . . .
N20 N 0.63586(10) -0.13456(10) 0.45805(5) 0.0167(2) Uani 1 1 d . . . . .
C21 C 0.69906(13) -0.23091(12) 0.46607(7) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.665443 -0.301637 0.459682 0.024 Uiso 1 1 calc R . . . .
C22 C 0.81937(13) -0.20445(11) 0.48500(7) 0.0190(3) Uani 1 1 d . . . . .
H22 H 0.884868 -0.254856 0.494328 0.023 Uiso 1 1 calc R . . . .
C23 C 0.50433(12) -0.12149(12) 0.43195(7) 0.0197(3) Uani 1 1 d . . . . .
H23A H 0.477220 -0.049803 0.444398 0.024 Uiso 1 1 calc R . . . .
H23B H 0.458195 -0.177630 0.450179 0.024 Uiso 1 1 calc R . . . .
C24 C 0.47637(13) -0.13096(13) 0.35947(7) 0.0226(3) Uani 1 1 d . . . . .
H24A H 0.504005 -0.202489 0.347074 0.027 Uiso 1 1 calc R . . . .
H24B H 0.522285 -0.074596 0.341290 0.027 Uiso 1 1 calc R . . . .
C25 C 0.33953(14) -0.11804(14) 0.33198(8) 0.0272(3) Uani 1 1 d . . . . .
H25A H 0.294418 -0.176855 0.347521 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.325095 -0.120570 0.285284 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.311342 -0.048394 0.345504 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.44103(15) 0.21626(14) 0.29589(7) 0.0277(3) Uani 1 1 d . . . . .
F27 F 0.54367(10) 0.26466(10) 0.28814(5) 0.0447(3) Uani 1 1 d . . . . .
F28 F 0.34651(9) 0.26893(9) 0.26136(4) 0.0356(2) Uani 1 1 d . . . . .
F29 F 0.44003(11) 0.11575(9) 0.27318(5) 0.0459(3) Uani 1 1 d . . . . .
S30 S 0.43243(3) 0.21132(3) 0.38113(2) 0.01755(8) Uani 1 1 d . . . . .
O31 O 0.54295(10) 0.15675(9) 0.41023(5) 0.0280(2) Uani 1 1 d . . . . .
O32 O 0.31774(10) 0.15918(9) 0.38059(5) 0.0252(2) Uani 1 1 d . . . . .
N33 N 0.44202(11) 0.33211(10) 0.40480(6) 0.0179(2) Uani 1 1 d . . . . .
S34 S 0.33251(3) 0.41588(3) 0.39652(2) 0.01885(8) Uani 1 1 d . . . . .
O35 O 0.22127(9) 0.38525(9) 0.35403(5) 0.0268(2) Uani 1 1 d . . . . .
O36 O 0.32502(11) 0.46373(9) 0.45659(5) 0.0311(3) Uani 1 1 d . . . . .
C37 C 0.39637(15) 0.52440(13) 0.35447(9) 0.0300(4) Uani 1 1 d . . . . .
F38 F 0.41348(11) 0.49117(9) 0.29799(5) 0.0474(3) Uani 1 1 d . . . . .
F39 F 0.50225(9) 0.56090(8) 0.38777(6) 0.0452(3) Uani 1 1 d . . . . .
F40 F 0.31738(10) 0.60712(8) 0.34466(6) 0.0476(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.1652(12) 3_756 ?
Co1 N2 2.1652(12) . ?
Co1 N3 2.1518(11) 3_756 ?
Co1 N3 2.1519(11) . ?
Co1 N4 2.1685(11) 3_756 ?
Co1 N4 2.1685(11) . ?
N2 C5 1.3271(18) . ?
N2 C8 1.3816(18) . ?
N3 C12 1.3261(18) . ?
N3 C15 1.3865(18) . ?
N4 C19 1.3244(18) . ?
N4 C22 1.3860(18) . ?
C5 N6 1.3472(18) . ?
N6 C7 1.372(2) . ?
N6 C9 1.4701(19) . ?
C7 C8 1.365(2) . ?
C9 C10 1.525(2) . ?
C10 C11 1.523(2) . ?
C12 N13 1.3514(17) . ?
N13 C14 1.3768(19) . ?
N13 C16 1.4708(18) . ?
C14 C15 1.360(2) . ?
C16 C17 1.527(2) . ?
C17 C18 1.524(2) . ?
C19 N20 1.3503(18) . ?
N20 C21 1.3767(19) . ?
N20 C23 1.4688(17) . ?
C21 C22 1.361(2) . ?
C23 C24 1.5235(19) . ?
C24 C25 1.529(2) . ?
C26 F27 1.3318(19) . ?
C26 F28 1.328(2) . ?
C26 F29 1.3331(19) . ?
C26 S30 1.8474(16) . ?
S30 O31 1.4319(11) . ?
S30 O32 1.4304(11) . ?
S30 N33 1.5729(12) . ?
N33 S34 1.5835(12) . ?
S34 O35 1.4321(11) . ?
S34 O36 1.4331(11) . ?
S34 C37 1.8377(17) . ?
C37 F38 1.327(2) . ?
C37 F39 1.328(2) . ?
C37 F40 1.3380(19) . ?

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
N2 Co1 N2 180.0 . 3_756 ?
N2 Co1 N4 90.05(4) 3_756 . ?
N2 Co1 N4 90.05(4) . 3_756 ?
N2 Co1 N4 89.95(4) . . ?
N2 Co1 N4 89.95(4) 3_756 3_756 ?
N3 Co1 N2 89.41(4) 3_756 3_756 ?
N3 Co1 N2 90.59(4) . 3_756 ?
N3 Co1 N2 89.41(4) . . ?
N3 Co1 N2 90.59(4) 3_756 . ?
N3 Co1 N3 180.0 3_756 . ?
N3 Co1 N4 88.52(4) 3_756 3_756 ?
N3 Co1 N4 91.48(4) 3_756 . ?
N3 Co1 N4 91.48(4) . 3_756 ?
N3 Co1 N4 88.52(4) . . ?
N4 Co1 N4 180.0 3_756 . ?
C5 N2 Co1 126.71(10) . . ?
C5 N2 C8 104.95(12) . . ?
C8 N2 Co1 128.23(10) . . ?
C12 N3 Co1 124.33(9) . . ?
C12 N3 C15 105.22(11) . . ?
C15 N3 Co1 130.36(9) . . ?
C19 N4 Co1 126.28(9) . . ?
C19 N4 C22 105.18(12) . . ?
C22 N4 Co1 127.51(9) . . ?
N2 C5 N6 111.96(13) . . ?
C5 N6 C7 107.07(12) . . ?
C5 N6 C9 126.11(13) . . ?
C7 N6 C9 126.79(13) . . ?
C8 C7 N6 106.21(13) . . ?
C7 C8 N2 109.81(13) . . ?
N6 C9 C10 112.02(13) . . ?
C11 C10 C9 113.13(13) . . ?
N3 C12 N13 111.56(12) . . ?
C12 N13 C14 107.21(12) . . ?
C12 N13 C16 125.06(12) . . ?
C14 N13 C16 127.56(12) . . ?
C15 C14 N13 106.17(12) . . ?
C14 C15 N3 109.84(13) . . ?
N13 C16 C17 111.71(12) . . ?
C18 C17 C16 112.29(13) . . ?
N4 C19 N20 111.71(12) . . ?
C19 N20 C21 107.13(11) . . ?
C19 N20 C23 126.41(12) . . ?
C21 N20 C23 126.10(12) . . ?
C22 C21 N20 106.17(12) . . ?
C21 C22 N4 109.82(13) . . ?
N20 C23 C24 111.14(11) . . ?
C23 C24 C25 111.44(12) . . ?
F27 C26 F29 108.46(13) . . ?
F27 C26 S30 110.89(11) . . ?
F28 C26 F27 108.40(14) . . ?
F28 C26 F29 107.86(13) . . ?
F28 C26 S30 111.78(10) . . ?
F29 C26 S30 109.34(11) . . ?
O31 S30 C26 103.41(7) . . ?
O31 S30 N33 108.10(7) . . ?
O32 S30 C26 103.47(7) . . ?
O32 S30 O31 118.75(7) . . ?
O32 S30 N33 115.61(6) . . ?
N33 S30 C26 105.84(7) . . ?
S30 N33 S34 125.73(8) . . ?
N33 S34 C37 99.49(7) . . ?
O35 S34 N33 116.58(7) . . ?
O35 S34 O36 118.53(7) . . ?
O35 S34 C37 104.71(7) . . ?
O36 S34 N33 110.72(7) . . ?
O36 S34 C37 103.74(8) . . ?
F38 C37 S34 111.24(11) . . ?
F38 C37 F39 108.48(14) . . ?
F38 C37 F40 107.80(14) . . ?
F39 C37 S34 112.09(12) . . ?
F39 C37 F40 108.06(14) . . ?
F40 C37 S34 109.02(11) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_date_sample_data_collection 2014-11-04
_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_kb2101
_database_code_depnum_ccdc_archive 'CCDC 1545744'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H72 Co1 N12, 2(C1 H3 O3 S1)'
_chemical_formula_sum            'C44 H78 Co N12 O6 S2'
_chemical_formula_weight         994.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C2 S2 O6 N12 C50 H80'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.4995(7)
_cell_length_b                   13.4995(7)
_cell_length_c                   25.8633(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4081.8(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8110
_cell_measurement_theta_min      3.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1599
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            6466
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   77.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000   60.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0383097000
_diffrn_orient_matrix_UB_12      0.0200751000
_diffrn_orient_matrix_UB_13      0.0057796000
_diffrn_orient_matrix_UB_21      0.0470424000
_diffrn_orient_matrix_UB_22      0.0560143000
_diffrn_orient_matrix_UB_23      0.0036094000
_diffrn_orient_matrix_UB_31      -0.0019090000
_diffrn_orient_matrix_UB_32      0.0118978000
_diffrn_orient_matrix_UB_33      -0.0265578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1736
_reflns_number_total             1863
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    ?
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.056
_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)+(0.0574P)²+15.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1176
_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 C(H,H,H) groups
2. Others
 Fixed Sof: H13A(0.33333) H13B(0.33333) H13C(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.000000 1.000000 0.01259(19) Uani 1 6 d S T P . .
N2 N 0.85787(14) -0.12219(14) 0.95276(6) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.85451(17) -0.15029(16) 0.90335(7) 0.0168(4) Uani 1 1 d . . . . .
H3 H 0.919900 -0.122011 0.881668 0.020 Uiso 1 1 calc R . . . .
N4 N 0.74674(14) -0.22398(14) 0.88769(6) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.67623(17) -0.24598(18) 0.92971(8) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.595669 -0.295218 0.930858 0.025 Uiso 1 1 calc R . . . .
C6 C 0.74550(17) -0.18274(18) 0.96934(8) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.720307 -0.180541 1.003393 0.025 Uiso 1 1 calc R . . . .
C7 C 0.71001(18) -0.26455(19) 0.83462(8) 0.0224(4) Uani 1 1 d . . . . .
H7A H 0.747302 -0.198575 0.810731 0.027 Uiso 1 1 calc R . . . .
H7B H 0.626337 -0.296186 0.832071 0.027 Uiso 1 1 calc R . . . .
C8 C 0.7378(2) -0.3549(2) 0.81742(10) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.699459 -0.422515 0.840372 0.037 Uiso 1 1 calc R . . . .
H8B H 0.821401 -0.324468 0.819443 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6966(3) -0.3896(3) 0.76157(12) 0.0583(9) Uani 1 1 d . . . . .
H9A H 0.612421 -0.424157 0.760904 0.070 Uiso 1 1 calc R . . . .
H9B H 0.729449 -0.319568 0.740098 0.070 Uiso 1 1 calc R . . . .
C10 C 0.7260(4) -0.4703(4) 0.73775(18) 0.0886(15) Uani 1 1 d . . . . .
H10A H 0.688470 -0.542739 0.756803 0.133 Uiso 1 1 calc GR . . . .
H10B H 0.809041 -0.438146 0.738816 0.133 Uiso 1 1 calc GR . . . .
H10C H 0.699933 -0.483866 0.701735 0.133 Uiso 1 1 calc GR . . . .
O11 O 0.98617(13) -0.11010(12) 0.79158(6) 0.0246(4) Uani 1 1 d . . . . .
S12 S 1.000000 0.000000 0.77602(3) 0.0178(2) Uani 1 3 d S T P . .
C13 C 1.000000 0.000000 0.70786(16) 0.0464(12) Uani 1 3 d S T P . .
H13A H 1.065269 -0.005960 0.695230 0.070 Uiso 0.3333 1 calc GR . . A -1
H13B H 1.005960 0.071229 0.695230 0.070 Uiso 0.3333 1 calc GR . . A -1
H13C H 0.928771 -0.065269 0.695230 0.070 Uiso 0.3333 1 calc GR . . 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 N2 2.1749(16) 12_547 ?
Co1 N2 2.1749(16) 11_667 ?
Co1 N2 2.1749(16) 10_757 ?
Co1 N2 2.1749(16) 3_765 ?
Co1 N2 2.1749(16) . ?
Co1 N2 2.1749(16) 2_645 ?
N2 C3 1.327(2) . ?
N2 C6 1.383(3) . ?
C3 N4 1.350(3) . ?
N4 C5 1.376(3) . ?
N4 C7 1.469(2) . ?
C5 C6 1.362(3) . ?
C7 C8 1.512(3) . ?
C8 C9 1.535(3) . ?
C9 C10 1.467(5) . ?
O11 S12 1.4589(15) . ?
S12 O11 1.4589(15) 3_765 ?
S12 O11 1.4589(15) 2_645 ?
S12 C13 1.763(4) . ?

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
N2 Co1 N2 180.0 12_547 3_765 ?
N2 Co1 N2 91.53(6) . 2_645 ?
N2 Co1 N2 88.47(6) . 11_667 ?
N2 Co1 N2 88.47(6) 12_547 . ?
N2 Co1 N2 91.53(6) 12_547 11_667 ?
N2 Co1 N2 91.53(6) 3_765 . ?
N2 Co1 N2 180.0 2_645 11_667 ?
N2 Co1 N2 91.53(6) 12_547 10_757 ?
N2 Co1 N2 88.47(6) 10_757 2_645 ?
N2 Co1 N2 88.47(6) 3_765 10_757 ?
N2 Co1 N2 88.47(6) 3_765 11_667 ?
N2 Co1 N2 180.00(7) . 10_757 ?
N2 Co1 N2 91.53(6) 10_757 11_667 ?
N2 Co1 N2 88.47(6) 12_547 2_645 ?
N2 Co1 N2 91.53(6) 3_765 2_645 ?
C3 N2 Co1 130.44(14) . . ?
C3 N2 C6 105.00(16) . . ?
C6 N2 Co1 124.41(13) . . ?
N2 C3 N4 111.69(17) . . ?
C3 N4 C5 107.24(16) . . ?
C3 N4 C7 126.40(17) . . ?
C5 N4 C7 126.12(17) . . ?
C6 C5 N4 105.96(18) . . ?
C5 C6 N2 110.10(18) . . ?
N4 C7 C8 113.70(17) . . ?
C7 C8 C9 108.9(2) . . ?
C10 C9 C8 115.5(3) . . ?
O11 S12 O11 112.69(6) 2_645 . ?
O11 S12 O11 112.69(6) . 3_765 ?
O11 S12 O11 112.69(6) 2_645 3_765 ?
O11 S12 C13 106.02(7) 2_645 . ?
O11 S12 C13 106.02(7) 3_765 . ?
O11 S12 C13 106.02(7) . . ?

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 N2 C3 N4 -175.08(12) . . . . ?
Co1 N2 C6 C5 175.81(14) . . . . ?
N2 C3 N4 C5 -0.8(2) . . . . ?
N2 C3 N4 C7 173.91(18) . . . . ?
C3 N2 C6 C5 -0.2(2) . . . . ?
C3 N4 C5 C6 0.6(2) . . . . ?
C3 N4 C7 C8 76.9(3) . . . . ?
N4 C5 C6 N2 -0.2(2) . . . . ?
N4 C7 C8 C9 -179.5(2) . . . . ?
C5 N4 C7 C8 -109.4(2) . . . . ?
C6 N2 C3 N4 0.6(2) . . . . ?
C7 N4 C5 C6 -174.09(19) . . . . ?
C7 C8 C9 C10 175.2(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_kb2103
_database_code_depnum_ccdc_archive 'CCDC 1545742'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C30 H48 Co N12), 3(C H3 O3 S)'
_chemical_formula_sum            'C48 H81 Co1.50 N18 O9 S3'
_chemical_formula_weight         1238.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 N12 C36 H56'
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                   23.6765(7)
_cell_length_b                   12.9804(4)
_cell_length_c                   21.7673(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.358(4)
_cell_angle_gamma                90
_cell_volume                     6186.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13046
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      29.1210
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28716
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -47.00 48.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -16.9951 77.0000 -180.0000 95 #__ type_ start__ end____ width___ exp.time_ 2 omega -11.00 65.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 77.0000 0.0000 76 #__ type_ start__ end____ width___ exp.time_ 3 omega 12.00 80.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 77.0000 60.0000 68'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0290610000
_diffrn_orient_matrix_UB_12      0.0176018000
_diffrn_orient_matrix_UB_13      0.0022414000
_diffrn_orient_matrix_UB_21      -0.0104504000
_diffrn_orient_matrix_UB_22      0.0516783000
_diffrn_orient_matrix_UB_23      -0.0028504000
_diffrn_orient_matrix_UB_31      0.0097560000
_diffrn_orient_matrix_UB_32      0.0030250000
_diffrn_orient_matrix_UB_33      0.0350700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10677
_reflns_number_total             12644
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    ?
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.037
_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)+(0.0348P)²+5.2880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0921
_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 C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(S76A)=Sof(O77A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(1)
 Sof(S76)=Sof(O77)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C22(H22A,H22B), C28(H28A,H28B), C34(H34A,H34B), C40(H40A,
 H40B), C46(H46A,H46B), C52(H52A,H52B), C58(H58A,H58B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C15(H15), C18(H18), C20(H20), C21(H21), C24(H24),
 C26(H26), C27(H27), C30(H30), C32(H32), C33(H33), C36(H36), C38(H38), C39(H39),
  C42(H42), C44(H44), C45(H45), C48(H48), C50(H50), C51(H51), C54(H54),
 C56(H56), C57(H57), C60(H60), C62(H62), C63(H63)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C35(H35A,H35B,
 H35C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C59(H59A,
 H59B,H59C), C65(H65A,H65B,H65C), C70(H70A,H70B,H70C), C75(H75A,H75B,H75C),
 C80(H80A,H80B,H80C), C80(H80D,H80E,H80F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32289(2) 0.51016(2) 0.30033(2) 0.01169(7) Uani 1 1 d . . . . .
N3 N 0.23961(7) 0.42355(12) 0.27914(8) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.31548(7) 0.48909(12) 0.19868(8) 0.0145(3) Uani 1 1 d . . . . .
N5 N 0.37649(7) 0.37028(12) 0.33586(8) 0.0150(3) Uani 1 1 d . . . . .
N6 N 0.40780(7) 0.59224(12) 0.32103(8) 0.0152(3) Uani 1 1 d . . . . .
N7 N 0.33015(7) 0.53123(12) 0.40150(7) 0.0143(3) Uani 1 1 d . . . . .
N8 N 0.26883(7) 0.64983(12) 0.27187(8) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.23217(8) 0.32298(15) 0.26996(9) 0.0155(4) Uani 1 1 d . . . . .
H12 H 0.262893 0.277411 0.268155 0.019 Uiso 1 1 calc R . . . .
N13 N 0.17574(7) 0.29305(12) 0.26347(8) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.14512(9) 0.37974(16) 0.26927(10) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.104391 0.383444 0.267305 0.025 Uiso 1 1 calc R . . . .
C15 C 0.18480(8) 0.45938(16) 0.27842(10) 0.0195(4) Uani 1 1 d . . . . .
H15 H 0.175912 0.529472 0.283555 0.023 Uiso 1 1 calc R . . . .
C16 C 0.15307(9) 0.18679(16) 0.25370(10) 0.0219(4) Uani 1 1 d . . . . .
H16A H 0.180622 0.143658 0.239839 0.026 Uiso 1 1 calc R . . . .
H16B H 0.112064 0.185234 0.217596 0.026 Uiso 1 1 calc R . . . .
C17 C 0.14917(11) 0.14198(17) 0.31614(11) 0.0292(5) Uani 1 1 d . . . . .
H17A H 0.132055 0.072305 0.306955 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.122808 0.185507 0.330728 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.190116 0.139093 0.351173 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.28682(9) 0.41847(16) 0.15387(9) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.266565 0.360325 0.162452 0.023 Uiso 1 1 calc R . . . .
N19 N 0.28987(8) 0.43918(13) 0.09438(8) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.32281(9) 0.52810(16) 0.10156(10) 0.0198(4) Uani 1 1 d . . . . .
H20 H 0.333029 0.561850 0.068450 0.024 Uiso 1 1 calc R . . . .
C21 C 0.33800(8) 0.55848(15) 0.16575(9) 0.0174(4) Uani 1 1 d . . . . .
H21 H 0.360738 0.618586 0.184986 0.021 Uiso 1 1 calc R . . . .
C22 C 0.26433(11) 0.37627(19) 0.03398(11) 0.0328(5) Uani 1 1 d . . . . .
H22A H 0.253407 0.421608 -0.005425 0.039 Uiso 1 1 calc R . . . .
H22B H 0.226472 0.342511 0.032906 0.039 Uiso 1 1 calc R . . . .
C23 C 0.30828(11) 0.29529(19) 0.03034(12) 0.0347(5) Uani 1 1 d . . . . .
H23A H 0.290479 0.258301 -0.011952 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.316485 0.246657 0.067165 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.346550 0.328089 0.033425 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.38494(8) 0.28989(15) 0.30287(9) 0.0152(4) Uani 1 1 d . . . . .
H24 H 0.364323 0.279876 0.256401 0.018 Uiso 1 1 calc R . . . .
N25 N 0.42665(7) 0.22372(12) 0.34368(8) 0.0169(3) Uani 1 1 d . . . . .
C26 C 0.44648(9) 0.26475(15) 0.40672(10) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.475987 0.236270 0.446049 0.022 Uiso 1 1 calc R . . . .
C27 C 0.41536(8) 0.35385(15) 0.40117(9) 0.0179(4) Uani 1 1 d . . . . .
H27 H 0.419557 0.398889 0.437043 0.021 Uiso 1 1 calc R . . . .
C28 C 0.44785(9) 0.12781(16) 0.32401(10) 0.0220(4) Uani 1 1 d . . . . .
H28A H 0.425063 0.115801 0.275958 0.026 Uiso 1 1 calc R . . . .
H28B H 0.439549 0.069360 0.348574 0.026 Uiso 1 1 calc R . . . .
C29 C 0.51570(9) 0.13262(18) 0.33835(11) 0.0293(5) Uani 1 1 d . . . . .
H29A H 0.524004 0.190906 0.314415 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.528537 0.068486 0.323715 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.538398 0.141562 0.386172 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.42079(8) 0.69115(15) 0.33245(9) 0.0170(4) Uani 1 1 d . . . . .
H30 H 0.391953 0.742608 0.331553 0.020 Uiso 1 1 calc R . . . .
N31 N 0.48039(7) 0.70952(13) 0.34557(8) 0.0195(4) Uani 1 1 d . . . . .
C32 C 0.50708(9) 0.61700(16) 0.34217(10) 0.0222(4) Uani 1 1 d . . . . .
H32 H 0.548690 0.605284 0.349165 0.027 Uiso 1 1 calc R . . . .
C33 C 0.46194(9) 0.54570(16) 0.32677(10) 0.0197(4) Uani 1 1 d . . . . .
H33 H 0.466882 0.474240 0.320817 0.024 Uiso 1 1 calc R . . . .
C34 C 0.51154(10) 0.80914(17) 0.36336(12) 0.0299(5) Uani 1 1 d . . . . .
H34A H 0.541172 0.806660 0.409943 0.036 Uiso 1 1 calc R . . . .
H34B H 0.481198 0.863490 0.360107 0.036 Uiso 1 1 calc R . . . .
C35 C 0.54467(11) 0.83591(18) 0.31834(13) 0.0363(6) Uani 1 1 d . . . . .
H35A H 0.514940 0.845147 0.272837 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.572841 0.780057 0.319293 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.567718 0.899889 0.333673 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.36651(8) 0.59156(15) 0.44948(9) 0.0159(4) Uani 1 1 d . . . . .
H36 H 0.391664 0.644111 0.443070 0.019 Uiso 1 1 calc R . . . .
N37 N 0.36325(7) 0.56886(13) 0.50838(8) 0.0173(3) Uani 1 1 d . . . . .
C38 C 0.32231(9) 0.48958(16) 0.49799(10) 0.0211(4) Uani 1 1 d . . . . .
H38 H 0.310354 0.456932 0.530206 0.025 Uiso 1 1 calc R . . . .
C39 C 0.30238(9) 0.46739(15) 0.43209(9) 0.0184(4) Uani 1 1 d . . . . .
H39 H 0.273477 0.415358 0.410300 0.022 Uiso 1 1 calc R . . . .
C40 C 0.39336(9) 0.62412(17) 0.57131(10) 0.0235(4) Uani 1 1 d . . . . .
H40A H 0.425761 0.669185 0.567854 0.028 Uiso 1 1 calc R . . . .
H40B H 0.412810 0.573881 0.607430 0.028 Uiso 1 1 calc R . . . .
C41 C 0.34801(10) 0.68858(18) 0.58793(11) 0.0294(5) Uani 1 1 d . . . . .
H41A H 0.331287 0.742095 0.554075 0.044 Uiso 1 1 calc GR . . . .
H41B H 0.368516 0.720931 0.631474 0.044 Uiso 1 1 calc GR . . . .
H41C H 0.314783 0.644545 0.589027 0.044 Uiso 1 1 calc GR . . . .
C42 C 0.26735(8) 0.72468(15) 0.31258(9) 0.0157(4) Uani 1 1 d . . . . .
H42 H 0.293890 0.728704 0.358000 0.019 Uiso 1 1 calc R . . . .
N43 N 0.22353(7) 0.79448(12) 0.28164(8) 0.0157(3) Uani 1 1 d . . . . .
C44 C 0.19483(9) 0.76263(15) 0.21684(9) 0.0185(4) Uani 1 1 d . . . . .
H44 H 0.161922 0.795867 0.182823 0.022 Uiso 1 1 calc R . . . .
C45 C 0.22305(9) 0.67412(15) 0.21135(9) 0.0180(4) Uani 1 1 d . . . . .
H45 H 0.212936 0.634598 0.171872 0.022 Uiso 1 1 calc R . . . .
C46 C 0.21046(9) 0.88734(15) 0.31276(10) 0.0198(4) Uani 1 1 d . . . . .
H46A H 0.181867 0.932053 0.277908 0.024 Uiso 1 1 calc R . . . .
H46B H 0.248802 0.926329 0.335012 0.024 Uiso 1 1 calc R . . . .
C47 C 0.18308(12) 0.86120(19) 0.36270(13) 0.0366(6) Uani 1 1 d . . . . .
H47A H 0.144262 0.825049 0.340493 0.055 Uiso 1 1 calc GR . . . .
H47B H 0.175859 0.924682 0.382977 0.055 Uiso 1 1 calc GR . . . .
H47C H 0.211228 0.816794 0.397239 0.055 Uiso 1 1 calc GR . . . .
Co2 Co 1.000000 0.500000 1.000000 0.01222(8) Uani 1 2 d S T P . .
N9 N 0.98960(7) 0.48074(12) 0.89812(8) 0.0153(3) Uani 1 1 d . . . . .
N10 N 0.91905(7) 0.40504(12) 0.98144(7) 0.0150(3) Uani 1 1 d . . . . .
N11 N 0.94150(7) 0.63397(12) 0.97236(8) 0.0152(3) Uani 1 1 d . . . . .
C48 C 0.95517(8) 0.41486(15) 0.85258(9) 0.0163(4) Uani 1 1 d . . . . .
H48 H 0.928009 0.366802 0.859700 0.020 Uiso 1 1 calc R . . . .
N49 N 0.96357(7) 0.42469(13) 0.79507(8) 0.0167(3) Uani 1 1 d . . . . .
C50 C 1.00576(9) 0.50129(15) 0.80366(10) 0.0203(4) Uani 1 1 d . . . . .
H50 H 1.021021 0.525663 0.771799 0.024 Uiso 1 1 calc R . . . .
C51 C 1.02131(9) 0.53529(15) 0.86708(9) 0.0187(4) Uani 1 1 d . . . . .
H51 H 1.049803 0.588721 0.887096 0.022 Uiso 1 1 calc R . . . .
C52 C 0.93526(9) 0.36165(17) 0.73507(10) 0.0223(4) Uani 1 1 d . . . . .
H52A H 0.920354 0.407123 0.695613 0.027 Uiso 1 1 calc R . . . .
H52B H 0.899677 0.324597 0.737638 0.027 Uiso 1 1 calc R . . . .
C53 C 0.97974(10) 0.28471(18) 0.72724(12) 0.0320(5) Uani 1 1 d . . . . .
H53A H 0.960091 0.246410 0.685721 0.048 Uiso 1 1 calc GR . . . .
H53B H 0.992437 0.236643 0.764775 0.048 Uiso 1 1 calc GR . . . .
H53C H 1.015621 0.321053 0.726122 0.048 Uiso 1 1 calc GR . . . .
C54 C 0.91332(9) 0.30387(15) 0.97493(9) 0.0167(4) Uani 1 1 d . . . . .
H54 H 0.945183 0.258892 0.975556 0.020 Uiso 1 1 calc R . . . .
N55 N 0.85680(7) 0.27222(13) 0.96730(8) 0.0171(3) Uani 1 1 d . . . . .
C56 C 0.82437(9) 0.35851(16) 0.96938(10) 0.0211(4) Uani 1 1 d . . . . .
H56 H 0.783138 0.361123 0.965828 0.025 Uiso 1 1 calc R . . . .
C57 C 0.86269(9) 0.43953(16) 0.97753(10) 0.0192(4) Uani 1 1 d . . . . .
H57 H 0.852263 0.509613 0.980149 0.023 Uiso 1 1 calc R . . . .
C58 C 0.83455(10) 0.16553(16) 0.95973(10) 0.0225(4) Uani 1 1 d . . . . .
H58A H 0.864388 0.120194 0.951183 0.027 Uiso 1 1 calc R . . . .
H58B H 0.795402 0.161058 0.920931 0.027 Uiso 1 1 calc R . . . .
C59 C 0.82520(11) 0.12831(17) 1.02115(11) 0.0299(5) Uani 1 1 d . . . . .
H59A H 0.806709 0.059567 1.012877 0.045 Uiso 1 1 calc GR . . . .
H59B H 0.798145 0.176109 1.031720 0.045 Uiso 1 1 calc GR . . . .
H59C H 0.864701 0.125183 1.058575 0.045 Uiso 1 1 calc GR . . . .
C60 C 0.93718(8) 0.70945(15) 1.01100(9) 0.0160(4) Uani 1 1 d . . . . .
H60 H 0.963237 0.716666 1.056406 0.019 Uiso 1 1 calc R . . . .
N61 N 0.89149(7) 0.77500(12) 0.97844(8) 0.0162(3) Uani 1 1 d . . . . .
C62 C 0.86426(9) 0.73960(16) 0.91422(9) 0.0194(4) Uani 1 1 d . . . . .
H62 H 0.830588 0.769466 0.879298 0.023 Uiso 1 1 calc R . . . .
C63 C 0.89538(9) 0.65328(15) 0.91104(9) 0.0185(4) Uani 1 1 d . . . . .
H63 H 0.886859 0.612075 0.872472 0.022 Uiso 1 1 calc R . . . .
C64 C 0.87514(9) 0.86824(15) 1.00623(10) 0.0212(4) Uani 1 1 d . . . . .
H64A H 0.844096 0.907556 0.970067 0.025 Uiso 1 1 calc R . . . .
H64B H 0.911749 0.912383 1.025812 0.025 Uiso 1 1 calc R . . . .
C65 C 0.85051(17) 0.8431(2) 1.05835(17) 0.0616(10) Uani 1 1 d . . . . .
H65A H 0.812906 0.802837 1.038524 0.092 Uiso 1 1 calc GR . . . .
H65B H 0.841671 0.907141 1.076868 0.092 Uiso 1 1 calc GR . . . .
H65C H 0.880810 0.803028 1.093810 0.092 Uiso 1 1 calc GR . . . .
S66 S 0.61256(2) 0.09885(4) 0.55389(2) 0.01698(10) Uani 1 1 d . . . . .
O67 O 0.66580(7) 0.11965(13) 0.53819(7) 0.0318(4) Uani 1 1 d . . . . .
O68 O 0.62700(7) 0.08935(11) 0.62483(7) 0.0242(3) Uani 1 1 d . . . . .
O69 O 0.56260(7) 0.16976(12) 0.52167(8) 0.0323(4) Uani 1 1 d . . . . .
C70 C 0.58603(12) -0.02385(18) 0.51965(12) 0.0342(5) Uani 1 1 d . . . . .
H70A H 0.617325 -0.075760 0.541400 0.051 Uiso 1 1 calc GR . . . .
H70B H 0.577472 -0.022985 0.471924 0.051 Uiso 1 1 calc GR . . . .
H70C H 0.548584 -0.040765 0.526667 0.051 Uiso 1 1 calc GR . . . .
S71 S 0.70571(2) 0.57973(4) 0.33804(2) 0.01482(10) Uani 1 1 d . . . . .
O72 O 0.72875(7) 0.66894(12) 0.31444(8) 0.0301(4) Uani 1 1 d . . . . .
O73 O 0.74744(6) 0.54393(12) 0.40266(7) 0.0265(3) Uani 1 1 d . . . . .
O74 O 0.64429(6) 0.59527(13) 0.33533(7) 0.0314(4) Uani 1 1 d . . . . .
C75 C 0.70139(13) 0.47969(19) 0.28184(12) 0.0396(6) Uani 1 1 d . . . . .
H75A H 0.742511 0.463069 0.284111 0.059 Uiso 1 1 calc GR . . . .
H75B H 0.675999 0.501727 0.236663 0.059 Uiso 1 1 calc GR . . . .
H75C H 0.683243 0.418567 0.293446 0.059 Uiso 1 1 calc GR . . . .
S76 S 0.96476(5) 0.44895(7) 0.36127(4) 0.0217(2) Uani 0.833(4) 1 d . . . A 1
O77 O 1.02133(9) 0.43836(19) 0.35154(10) 0.0420(6) Uani 0.833(4) 1 d . . . A 1
S76A S 0.9421(3) 0.4678(3) 0.37087(18) 0.0184(10) Uani 0.167(4) 1 d . . . A 2
O77A O 0.8801(4) 0.4897(7) 0.3619(5) 0.030(3) Uani 0.167(4) 1 d . . . A 2
O78 O 0.91573(9) 0.46906(16) 0.29910(9) 0.0527(5) Uani 1 1 d . . . . .
O79 O 0.95642(9) 0.36760(14) 0.40153(10) 0.0488(5) Uani 1 1 d . . . . .
C80 C 0.97635(15) 0.5631(2) 0.41109(13) 0.0491(7) Uani 1 1 d . . . . .
H80A H 1.009432 0.551322 0.454280 0.074 Uiso 0.833(4) 1 calc GR . . A 1
H80B H 0.938702 0.579855 0.417716 0.074 Uiso 0.833(4) 1 calc GR . . A 1
H80C H 0.987254 0.620515 0.388491 0.074 Uiso 0.833(4) 1 calc GR . . A 1
H80D H 0.961270 0.625641 0.384689 0.074 Uiso 0.167(4) 1 calc GR . . A 2
H80E H 1.020233 0.555846 0.421527 0.074 Uiso 0.167(4) 1 calc GR . . A 2
H80F H 0.969132 0.567984 0.452444 0.074 Uiso 0.167(4) 1 calc GR . . 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 N3 2.1616(15) . ?
Co1 N4 2.1694(16) . ?
Co1 N5 2.1815(16) . ?
Co1 N6 2.1659(15) . ?
Co1 N7 2.1599(15) . ?
Co1 N8 2.1692(16) . ?
S76Ab O77A 1.435(11) . ?
S76Ab O78 1.445(4) . ?
S76Ab O79 1.442(4) . ?
S76Ab C80 1.554(5) . ?
N3 C12 1.322(2) . ?
N3 C15 1.373(2) . ?
N4 C18 1.322(2) . ?
N4 C21 1.378(2) . ?
N5 C24 1.324(2) . ?
N5 C27 1.385(2) . ?
N6 C30 1.322(2) . ?
N6 C33 1.379(2) . ?
N7 C36 1.327(2) . ?
N7 C39 1.377(2) . ?
N8 C42 1.324(2) . ?
N8 C45 1.387(2) . ?
C12 N13 1.346(2) . ?
N13 C14 1.370(3) . ?
N13 C16 1.466(2) . ?
C14 C15 1.360(3) . ?
C16 C17 1.513(3) . ?
C18 N19 1.351(2) . ?
N19 C20 1.368(3) . ?
N19 C22 1.468(3) . ?
C20 C21 1.362(3) . ?
C22 C23 1.502(3) . ?
C24 N25 1.355(2) . ?
N25 C26 1.377(2) . ?
N25 C28 1.466(2) . ?
C26 C27 1.352(3) . ?
C28 C29 1.517(3) . ?
C30 N31 1.350(2) . ?
N31 C32 1.372(3) . ?
N31 C34 1.466(3) . ?
C32 C33 1.356(3) . ?
C34 C35 1.510(3) . ?
C36 N37 1.346(2) . ?
N37 C38 1.372(3) . ?
N37 C40 1.468(2) . ?
C38 C39 1.360(3) . ?
C40 C41 1.510(3) . ?
C42 N43 1.349(2) . ?
N43 C44 1.376(2) . ?
N43 C46 1.472(2) . ?
C44 C45 1.357(3) . ?
C46 C47 1.501(3) . ?
Co2 N9 2.1506(15) . ?
Co2 N9 2.1507(15) 3_767 ?
Co2 N10 2.1832(15) 3_767 ?
Co2 N10 2.1832(15) . ?
Co2 N11 2.1611(16) . ?
Co2 N11 2.1612(16) 3_767 ?
N9 C48 1.328(2) . ?
N9 C51 1.381(2) . ?
N10 C54 1.322(2) . ?
N10 C57 1.379(2) . ?
N11 C60 1.320(2) . ?
N11 C63 1.389(2) . ?
C48 N49 1.346(2) . ?
N49 C50 1.371(3) . ?
N49 C52 1.469(2) . ?
C50 C51 1.360(3) . ?
C52 C53 1.507(3) . ?
C54 N55 1.348(2) . ?
N55 C56 1.368(3) . ?
N55 C58 1.468(2) . ?
C56 C57 1.356(3) . ?
C58 C59 1.515(3) . ?
C60 N61 1.347(2) . ?
N61 C62 1.377(2) . ?
N61 C64 1.469(2) . ?
C62 C63 1.357(3) . ?
C64 C65 1.496(3) . ?
S66 O67 1.4512(15) . ?
S66 O68 1.4542(14) . ?
S66 O69 1.4517(15) . ?
S66 C70 1.769(2) . ?
S71 O72 1.4545(15) . ?
S71 O73 1.4537(14) . ?
S71 O74 1.4468(14) . ?
S71 C75 1.760(2) . ?
S76A O77 1.440(2) . ?
S76A O78 1.433(2) . ?
S76A O79 1.4330(18) . ?
S76A C80 1.795(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 90.20(6) . . ?
N3 Co1 N5 90.18(6) . . ?
N3 Co1 N6 178.06(6) . . ?
N3 Co1 N8 89.00(6) . . ?
N4 Co1 N5 93.84(6) . . ?
O77Ab S76Ab O78 81.4(5) . . ?
O77Ab S76Ab O79 106.8(5) . . ?
O77Ab S76Ab C80 101.9(5) . . ?
N6 Co1 N4 89.01(6) . . ?
N6 Co1 N5 88.10(6) . . ?
N6 Co1 N8 92.78(6) . . ?
N7 Co1 N3 89.76(6) . . ?
N7 Co1 N4 179.93(7) . . ?
N7 Co1 N5 86.22(6) . . ?
N7 Co1 N6 91.04(6) . . ?
N7 Co1 N8 89.70(6) . . ?
N8 Co1 N4 90.23(6) . . ?
N8 Co1 N5 175.85(6) . . ?
C12 N3 Co1 127.16(13) . . ?
C12 N3 C15 105.17(16) . . ?
C15 N3 Co1 127.42(13) . . ?
C18 N4 Co1 131.26(13) . . ?
C18 N4 C21 105.12(16) . . ?
C21 N4 Co1 123.42(13) . . ?
C24 N5 Co1 130.63(13) . . ?
C24 N5 C27 104.88(16) . . ?
C27 N5 Co1 124.18(13) . . ?
C30 N6 Co1 130.40(13) . . ?
C30 N6 C33 105.47(16) . . ?
C33 N6 Co1 124.11(13) . . ?
C36 N7 Co1 130.79(13) . . ?
C36 N7 C39 105.11(16) . . ?
C39 N7 Co1 123.33(13) . . ?
C42 N8 Co1 125.80(13) . . ?
C42 N8 C45 105.00(15) . . ?
C45 N8 Co1 128.63(13) . . ?
N3 C12 N13 111.76(17) . . ?
C12 N13 C14 106.98(16) . . ?
C12 N13 C16 125.52(16) . . ?
C14 N13 C16 127.48(16) . . ?
C15 C14 N13 106.11(17) . . ?
C14 C15 N3 109.97(18) . . ?
N13 C16 C17 112.06(16) . . ?
N4 C18 N19 111.68(17) . . ?
C18 N19 C20 107.12(16) . . ?
C18 N19 C22 126.41(18) . . ?
C20 N19 C22 126.45(18) . . ?
C21 C20 N19 106.14(17) . . ?
C20 C21 N4 109.94(18) . . ?
N19 C22 C23 112.25(19) . . ?
N5 C24 N25 111.52(17) . . ?
C24 N25 C26 107.18(16) . . ?
C24 N25 C28 126.31(17) . . ?
C26 N25 C28 126.48(16) . . ?
C27 C26 N25 105.90(17) . . ?
C26 C27 N5 110.51(17) . . ?
N25 C28 C29 111.01(17) . . ?
N6 C30 N31 111.16(17) . . ?
C30 N31 C32 107.44(16) . . ?
C30 N31 C34 126.30(17) . . ?
C32 N31 C34 126.20(16) . . ?
C33 C32 N31 105.95(17) . . ?
C32 C33 N6 109.98(18) . . ?
N31 C34 C35 111.39(18) . . ?
N7 C36 N37 111.42(17) . . ?
C36 N37 C38 107.46(16) . . ?
C36 N37 C40 126.73(17) . . ?
C38 N37 C40 125.60(16) . . ?
C39 C38 N37 105.82(17) . . ?
C38 C39 N7 110.18(18) . . ?
N37 C40 C41 110.92(17) . . ?
N8 C42 N43 111.71(16) . . ?
C42 N43 C44 107.22(16) . . ?
C42 N43 C46 125.22(16) . . ?
C44 N43 C46 127.56(16) . . ?
C45 C44 N43 106.07(17) . . ?
C44 C45 N8 110.00(17) . . ?
N43 C46 C47 111.87(17) . . ?
N9 Co2 N9 180.00(8) . 3_767 ?
N9 Co2 N10 90.27(6) . 3_767 ?
N9 Co2 N10 90.26(6) 3_767 . ?
N9 Co2 N10 89.73(6) 3_767 3_767 ?
N9 Co2 N10 89.74(6) . . ?
N9 Co2 N11 90.19(6) . 3_767 ?
N9 Co2 N11 90.19(6) 3_767 . ?
N9 Co2 N11 89.81(6) . . ?
N9 Co2 N11 89.80(6) 3_767 3_767 ?
N10 Co2 N10 180.0 3_767 . ?
N11 Co2 N10 91.25(6) 3_767 . ?
N11 Co2 N10 88.75(6) . . ?
N11 Co2 N10 91.24(6) . 3_767 ?
N11 Co2 N10 88.76(6) 3_767 3_767 ?
N11 Co2 N11 180.0 . 3_767 ?
C48 N9 Co2 129.91(13) . . ?
C48 N9 C51 104.98(16) . . ?
C51 N9 Co2 125.07(13) . . ?
C54 N10 Co2 128.88(13) . . ?
C54 N10 C57 104.96(16) . . ?
C57 N10 Co2 126.08(13) . . ?
C60 N11 Co2 128.07(13) . . ?
C60 N11 C63 104.79(15) . . ?
C63 N11 Co2 126.81(13) . . ?
N9 C48 N49 111.55(17) . . ?
C48 N49 C50 107.43(16) . . ?
C48 N49 C52 126.51(17) . . ?
C50 N49 C52 125.99(16) . . ?
C51 C50 N49 106.01(17) . . ?
C50 C51 N9 110.04(18) . . ?
N49 C52 C53 111.56(17) . . ?
N10 C54 N55 111.87(17) . . ?
C54 N55 C56 106.84(16) . . ?
C54 N55 C58 126.73(17) . . ?
C56 N55 C58 126.42(16) . . ?
C57 C56 N55 106.45(17) . . ?
C56 C57 N10 109.88(18) . . ?
N55 C58 C59 111.61(17) . . ?
N11 C60 N61 112.03(17) . . ?
C60 N61 C62 107.20(16) . . ?
C60 N61 C64 126.06(16) . . ?
C62 N61 C64 126.73(16) . . ?
C63 C62 N61 105.89(17) . . ?
C62 C63 N11 110.09(17) . . ?
N61 C64 C65 111.88(18) . . ?
O67 S66 O68 113.04(9) . . ?
O67 S66 O69 112.92(10) . . ?
O67 S66 C70 105.62(11) . . ?
O68 S66 C70 105.87(10) . . ?
O69 S66 O68 112.71(9) . . ?
O69 S66 C70 105.88(11) . . ?
O72 S71 C75 105.80(11) . . ?
O73 S71 O72 112.84(9) . . ?
O73 S71 C75 105.97(11) . . ?
O74 S71 O72 112.38(10) . . ?
O74 S71 O73 112.75(9) . . ?
O74 S71 C75 106.42(12) . . ?
O77A S76A C80 103.34(15) . . ?
O78 S76Ab C80 121.3(3) . . ?
O78 S76A O77 110.07(14) . . ?
O78 S76A O79 117.48(13) . . ?
O78 S76A C80 107.65(14) . . ?
O79 S76A O77 111.82(14) . . ?
O79 S76A C80 105.31(14) . . ?
O79 S76Ab O78 116.0(3) . . ?
O79 S76Ab C80 118.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C12 N13 174.59(12) . . . . ?
Co1 N3 C15 C14 -174.15(13) . . . . ?
Co1 N4 C18 N19 174.86(12) . . . . ?
Co1 N4 C21 C20 -175.76(12) . . . . ?
Co1 N5 C24 N25 173.95(12) . . . . ?
Co1 N5 C27 C26 -174.17(13) . . . . ?
Co1 N6 C30 N31 177.78(12) . . . . ?
Co1 N6 C33 C32 -177.82(13) . . . . ?
Co1 N7 C36 N37 -169.74(12) . . . . ?
Co1 N7 C39 C38 170.76(13) . . . . ?
Co1 N8 C42 N43 -171.82(12) . . . . ?
Co1 N8 C45 C44 171.37(13) . . . . ?
N3 C12 N13 C14 -0.4(2) . . . . ?
N3 C12 N13 C16 -179.05(17) . . . . ?
N4 C18 N19 C20 0.4(2) . . . . ?
N4 C18 N19 C22 178.62(18) . . . . ?
N5 C24 N25 C26 -0.4(2) . . . . ?
N5 C24 N25 C28 -178.97(17) . . . . ?
N6 C30 N31 C32 0.2(2) . . . . ?
N6 C30 N31 C34 -177.13(19) . . . . ?
N7 C36 N37 C38 -0.2(2) . . . . ?
N7 C36 N37 C40 -175.15(17) . . . . ?
N8 C42 N43 C44 0.1(2) . . . . ?
N8 C42 N43 C46 -179.35(16) . . . . ?
C12 N3 C15 C14 0.4(2) . . . . ?
C12 N13 C14 C15 0.6(2) . . . . ?
C12 N13 C16 C17 105.0(2) . . . . ?
N13 C14 C15 N3 -0.7(2) . . . . ?
C14 N13 C16 C17 -73.3(3) . . . . ?
C15 N3 C12 N13 0.0(2) . . . . ?
C16 N13 C14 C15 179.26(18) . . . . ?
C18 N4 C21 C20 -0.4(2) . . . . ?
C18 N19 C20 C21 -0.6(2) . . . . ?
C18 N19 C22 C23 -88.3(3) . . . . ?
N19 C20 C21 N4 0.6(2) . . . . ?
C20 N19 C22 C23 89.6(3) . . . . ?
C21 N4 C18 N19 0.0(2) . . . . ?
C22 N19 C20 C21 -178.82(19) . . . . ?
C24 N5 C27 C26 0.1(2) . . . . ?
C24 N25 C26 C27 0.5(2) . . . . ?
C24 N25 C28 C29 117.5(2) . . . . ?
N25 C26 C27 N5 -0.3(2) . . . . ?
C26 N25 C28 C29 -60.7(3) . . . . ?
C27 N5 C24 N25 0.2(2) . . . . ?
C28 N25 C26 C27 178.97(18) . . . . ?
C30 N6 C33 C32 0.5(2) . . . . ?
C30 N31 C32 C33 0.2(2) . . . . ?
C30 N31 C34 C35 -126.5(2) . . . . ?
N31 C32 C33 N6 -0.4(2) . . . . ?
C32 N31 C34 C35 56.7(3) . . . . ?
C33 N6 C30 N31 -0.4(2) . . . . ?
C34 N31 C32 C33 177.47(19) . . . . ?
C36 N7 C39 C38 -0.2(2) . . . . ?
C36 N37 C38 C39 0.1(2) . . . . ?
C36 N37 C40 C41 105.3(2) . . . . ?
N37 C38 C39 N7 0.0(2) . . . . ?
C38 N37 C40 C41 -68.8(3) . . . . ?
C39 N7 C36 N37 0.2(2) . . . . ?
C40 N37 C38 C39 175.11(18) . . . . ?
C42 N8 C45 C44 -0.2(2) . . . . ?
C42 N43 C44 C45 -0.2(2) . . . . ?
C42 N43 C46 C47 -69.4(2) . . . . ?
N43 C44 C45 N8 0.3(2) . . . . ?
C44 N43 C46 C47 111.2(2) . . . . ?
C45 N8 C42 N43 0.1(2) . . . . ?
C46 N43 C44 C45 179.20(17) . . . . ?
Co2 N9 C48 N49 -177.35(12) . . . . ?
Co2 N9 C51 C50 177.45(13) . . . . ?
Co2 N10 C54 N55 176.70(12) . . . . ?
Co2 N10 C57 C56 -176.39(13) . . . . ?
Co2 N11 C60 N61 -173.55(12) . . . . ?
Co2 N11 C63 C62 173.56(13) . . . . ?
N9 C48 N49 C50 -0.1(2) . . . . ?
N9 C48 N49 C52 177.10(17) . . . . ?
N10 C54 N55 C56 -0.3(2) . . . . ?
N10 C54 N55 C58 -179.04(17) . . . . ?
N11 C60 N61 C62 0.0(2) . . . . ?
N11 C60 N61 C64 -178.52(17) . . . . ?
C48 N9 C51 C50 -0.3(2) . . . . ?
C48 N49 C50 C51 -0.1(2) . . . . ?
C48 N49 C52 C53 -104.0(2) . . . . ?
N49 C50 C51 N9 0.2(2) . . . . ?
C50 N49 C52 C53 72.7(3) . . . . ?
C51 N9 C48 N49 0.2(2) . . . . ?
C52 N49 C50 C51 -177.27(18) . . . . ?
C54 N10 C57 C56 0.6(2) . . . . ?
C54 N55 C56 C57 0.7(2) . . . . ?
C54 N55 C58 C59 108.7(2) . . . . ?
N55 C56 C57 N10 -0.8(2) . . . . ?
C56 N55 C58 C59 -69.7(3) . . . . ?
C57 N10 C54 N55 -0.1(2) . . . . ?
C58 N55 C56 C57 179.38(18) . . . . ?
C60 N11 C63 C62 -0.2(2) . . . . ?
C60 N61 C62 C63 -0.1(2) . . . . ?
C60 N61 C64 C65 -67.3(3) . . . . ?
N61 C62 C63 N11 0.2(2) . . . . ?
C62 N61 C64 C65 114.4(3) . . . . ?
C63 N11 C60 N61 0.1(2) . . . . ?
C64 N61 C62 C63 178.36(18) . . . . ?

_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_kb2102-vt_3_250_00
_database_code_depnum_ccdc_archive 'CCDC 1545743'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2016-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3353 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H30 Co0.5 N6), 2(C H3 O3 S)'
_chemical_formula_sum            'C38 H66 Co N12 O6 S2'
_chemical_formula_weight         910.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 N12 C36 H56'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8446(3)
_cell_length_b                   15.7075(6)
_cell_length_c                   17.6599(7)
_cell_angle_alpha                88.763(3)
_cell_angle_beta                 80.229(3)
_cell_angle_gamma                85.243(3)
_cell_volume                     2409.44(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      27.0750
_cell_measurement_theta_min      3.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.791
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   38.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00   -3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00   -3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00    5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   57.0000  -60.0000 35
;
_diffrn_measurement_device_type  
'SuperNova, Single source at offset, Eos detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0672907000
_diffrn_orient_matrix_UB_12      0.0246368000
_diffrn_orient_matrix_UB_13      -0.0068878000
_diffrn_orient_matrix_UB_21      0.0347553000
_diffrn_orient_matrix_UB_22      0.0062296000
_diffrn_orient_matrix_UB_23      -0.0387523000
_diffrn_orient_matrix_UB_31      -0.0304841000
_diffrn_orient_matrix_UB_32      -0.0375179000
_diffrn_orient_matrix_UB_33      -0.0105807000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7292
_reflns_number_total             9822
_reflns_odcompleteness_completeness 84.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.06
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.762
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9822
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.032
_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)+(0.0874P)²+2.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C14-C15 = C14A-C15A
 1.5 with sigma of 0.005
 C13-C15 = C13-C15A
 2.5 with sigma of 0.005
 C13-C14 = C13-C14A
 1.42 with sigma of 0.005
 S51-O52 = S51A-O52A = S51-O53 = S51A-O53A = S51-O54 = S51A-O54
 1.4 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{N17, C18, C19, C20, C21, C22} sigma for 1-2: 0.01, 1-3: 0.02
as
{N24, C25, C26, C27, C28, C29}
{N17, C18, C19, C20, C21, C22} sigma for 1-2: 0.01, 1-3: 0.02
as
{N31, C32, C33, C34, C35, C36}
{N17, C18, C19, C20, C21, C22} sigma for 1-2: 0.01, 1-3: 0.02
as
{N38, C39, C40, C41, C42, C43}
6. Others
 Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=
 Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=FVAR(1)
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(2)
 Sof(S51A)=Sof(O52A)=Sof(O53A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(3)
 Sof(S51)=Sof(O52)=Sof(O53)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D), C20(H20A,
 H20B), C21(H21A,H21B), C27(H27A,H27B), C28(H28A,H28B), C34(H34A,H34B),
 C35(H35A,H35B), C41(H41A,H41B), C42(H42A,H42B), C48(H48A,H48B), C48A(H48C,
 H48D), C49(H49A,H49B), C49A(H49C,H49D)
7.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C16(H16), C18(H18), C19(H19), C23(H23), C25(H25),
 C26(H26), C30(H30), C32(H32), C33(H33), C37(H37), C39(H39), C40(H40), C44(H44),
  C46(H46), C47(H47)
7.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C),
 C50A(H50D,H50E,H50F), C55(H55A,H55B,H55C), C55(H55D,H55E,H55F), C60(H60A,H60B,
 H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.500000 0.05098(18) Uani 1 2 d S TU P . .
N3 N 0.6619(3) 0.57763(18) 0.42716(17) 0.0615(7) Uani 1 1 d . U . . .
N4 N 0.6758(3) 0.39388(16) 0.47881(16) 0.0541(6) Uani 1 1 d . U . . .
N5 N 0.4022(4) 0.47295(17) 0.39816(16) 0.0565(6) Uani 1 1 d . U . . .
C9 C 0.6852(4) 0.6585(2) 0.43030(19) 0.0591(8) Uani 1 1 d . U . . .
H9 H 0.626285 0.697013 0.465809 0.071 Uiso 1 1 calc R . . . .
N10 N 0.8028(4) 0.6801(2) 0.37701(18) 0.0704(8) Uani 1 1 d . U . . .
C11 C 0.8554(5) 0.6092(3) 0.3354(3) 0.0937(15) Uani 1 1 d . U . . .
H11 H 0.936515 0.604429 0.293380 0.112 Uiso 1 1 calc R . . . .
C12 C 0.7680(6) 0.5466(3) 0.3663(3) 0.0989(17) Uani 1 1 d . U . . .
H12 H 0.778338 0.490062 0.348700 0.119 Uiso 1 1 calc R . . . .
C13 C 0.8630(8) 0.7661(4) 0.3646(3) 0.1218(19) Uani 1 1 d D U . . .
H13A H 0.799717 0.804082 0.402899 0.146 Uiso 0.565(9) 1 calc R . . A 3
H13B H 0.966941 0.760897 0.377451 0.146 Uiso 0.565(9) 1 calc R . . A 3
H13C H 0.823826 0.804263 0.407932 0.146 Uiso 0.435(9) 1 calc R . . A 4
H13D H 0.975795 0.762602 0.354854 0.146 Uiso 0.435(9) 1 calc R . . A 4
C14 C 0.8728(11) 0.8098(8) 0.2925(5) 0.132(3) Uani 0.565(9) 1 d D U . A 3
H14A H 0.947733 0.776649 0.254849 0.158 Uiso 0.565(9) 1 calc R . . A 3
H14B H 0.913986 0.864961 0.297888 0.158 Uiso 0.565(9) 1 calc R . . A 3
C14A C 0.799(2) 0.7918(8) 0.2971(8) 0.139(3) Uani 0.435(9) 1 d D U . A 4
H14C H 0.689813 0.782134 0.307544 0.167 Uiso 0.435(9) 1 calc R . . A 4
H14D H 0.847826 0.752964 0.255611 0.167 Uiso 0.435(9) 1 calc R . . A 4
C15 C 0.7288(12) 0.8258(7) 0.2607(6) 0.135(3) Uani 0.565(9) 1 d D U . A 3
H15A H 0.692668 0.771729 0.248888 0.202 Uiso 0.565(9) 1 calc GR . . A 3
H15B H 0.747931 0.859939 0.214139 0.202 Uiso 0.565(9) 1 calc GR . . A 3
H15C H 0.651159 0.856139 0.298111 0.202 Uiso 0.565(9) 1 calc GR . . A 3
C15A C 0.8126(19) 0.8803(7) 0.2671(7) 0.131(4) Uani 0.435(9) 1 d D U . A 4
H15D H 0.737629 0.918894 0.298813 0.196 Uiso 0.435(9) 1 calc GR . . A 4
H15E H 0.793251 0.883092 0.214657 0.196 Uiso 0.435(9) 1 calc GR . . A 4
H15F H 0.915321 0.896935 0.268392 0.196 Uiso 0.435(9) 1 calc GR . . A 4
C16 C 0.6771(4) 0.3258(2) 0.4367(2) 0.0557(8) Uani 1 1 d . U . . .
H16 H 0.593736 0.312032 0.413920 0.067 Uiso 1 1 calc R . . . .
N17 N 0.8117(3) 0.27830(16) 0.43013(16) 0.0559(6) Uani 1 1 d D U . . .
C18 C 0.9025(4) 0.3177(2) 0.4713(2) 0.0586(8) Uani 1 1 d D U . . .
H18 H 1.003015 0.299007 0.478245 0.070 Uiso 1 1 calc R . . . .
C19 C 0.8191(4) 0.3889(2) 0.4999(2) 0.0602(8) Uani 1 1 d D U . . .
H19 H 0.853698 0.429364 0.530014 0.072 Uiso 1 1 calc R . . . .
C20 C 0.8526(5) 0.1981(2) 0.3874(2) 0.0680(9) Uani 1 1 d D U . . .
H20A H 0.955088 0.200406 0.356251 0.082 Uiso 1 1 calc R . . . .
H20B H 0.779223 0.192694 0.352294 0.082 Uiso 1 1 calc R . . . .
C21 C 0.8526(6) 0.1220(2) 0.4380(3) 0.0862(13) Uani 1 1 d D U . . .
H21A H 0.750181 0.119045 0.468981 0.103 Uiso 1 1 calc R . . . .
H21B H 0.926241 0.126849 0.473044 0.103 Uiso 1 1 calc R . . . .
C22 C 0.8958(8) 0.0406(3) 0.3914(4) 0.124(2) Uani 1 1 d D U . . .
H22A H 0.996021 0.044022 0.359651 0.186 Uiso 1 1 calc GR . . . .
H22B H 0.819597 0.033946 0.358807 0.186 Uiso 1 1 calc GR . . . .
H22C H 0.899182 -0.008142 0.425913 0.186 Uiso 1 1 calc GR . . . .
C23 C 0.3128(4) 0.4147(2) 0.38612(19) 0.0573(8) Uani 1 1 d . U . . .
H23 H 0.299609 0.365030 0.416310 0.069 Uiso 1 1 calc R . . . .
N24 N 0.2415(4) 0.4334(2) 0.32603(17) 0.0674(8) Uani 1 1 d D U . . .
C25 C 0.2897(5) 0.5099(2) 0.2974(2) 0.0763(10) Uani 1 1 d D U . . .
H25 H 0.260163 0.539983 0.255031 0.092 Uiso 1 1 calc R . . . .
C26 C 0.3869(5) 0.5334(2) 0.3416(2) 0.0713(10) Uani 1 1 d D U . . .
H26 H 0.437728 0.583925 0.335039 0.086 Uiso 1 1 calc R . . . .
C27 C 0.1323(6) 0.3806(4) 0.2991(3) 0.1018(16) Uani 1 1 d D U . . .
H27A H 0.149889 0.322085 0.317979 0.122 Uiso 1 1 calc R . . . .
H27B H 0.027810 0.401940 0.322371 0.122 Uiso 1 1 calc R . . . .
C28 C 0.1398(8) 0.3779(5) 0.2174(3) 0.135(2) Uani 1 1 d D U . . .
H28A H 0.247285 0.364456 0.193514 0.162 Uiso 1 1 calc R . . . .
H28B H 0.107444 0.434905 0.199428 0.162 Uiso 1 1 calc R . . . .
C29 C 0.0431(8) 0.3144(5) 0.1903(3) 0.134(2) Uani 1 1 d D U . . .
H29A H 0.036711 0.325267 0.136623 0.201 Uiso 1 1 calc GR . . . .
H29B H -0.059465 0.319941 0.220619 0.201 Uiso 1 1 calc GR . . . .
H29C H 0.089576 0.257046 0.196200 0.201 Uiso 1 1 calc GR . . . .
Co2 Co 1.000000 1.000000 0.000000 0.04410(17) Uani 1 2 d S TU P . .
N6 N 0.8249(3) 1.07658(17) 0.07644(15) 0.0544(6) Uani 1 1 d . U . . .
N7 N 1.1283(3) 0.98234(17) 0.09562(15) 0.0544(6) Uani 1 1 d . U . . .
N8 N 0.8660(3) 0.89121(16) 0.03388(16) 0.0529(6) Uani 1 1 d . U . . .
C30 C 0.7258(4) 1.1377(2) 0.0626(2) 0.0649(9) Uani 1 1 d . U . . .
H30 H 0.724697 1.162501 0.013703 0.078 Uiso 1 1 calc R . . . .
N31 N 0.6248(4) 1.1620(2) 0.12532(17) 0.0680(8) Uani 1 1 d D U . . .
C32 C 0.6643(5) 1.1137(3) 0.1842(2) 0.0793(12) Uani 1 1 d D U . . .
H32 H 0.615945 1.116023 0.235856 0.095 Uiso 1 1 calc R . . . .
C33 C 0.7861(5) 1.0619(3) 0.1541(2) 0.0816(13) Uani 1 1 d D U . . .
H33 H 0.838185 1.021043 0.182099 0.098 Uiso 1 1 calc R . . . .
C34 C 0.5066(6) 1.2341(3) 0.1284(3) 0.1085(17) Uani 1 1 d D U . . .
H34A H 0.423504 1.225134 0.171388 0.130 Uiso 1 1 calc R . . . .
H34B H 0.462797 1.235425 0.080940 0.130 Uiso 1 1 calc R . . . .
C35 C 0.5687(7) 1.3187(3) 0.1378(3) 0.134(2) Uani 1 1 d D U . . .
H35A H 0.491314 1.364654 0.129287 0.161 Uiso 1 1 calc R . . . .
H35B H 0.660234 1.324407 0.098695 0.161 Uiso 1 1 calc R . . . .
C36 C 0.6106(8) 1.3291(4) 0.2162(4) 0.147(2) Uani 1 1 d D U . . .
H36A H 0.520854 1.322865 0.255280 0.220 Uiso 1 1 calc GR . . . .
H36B H 0.646492 1.385371 0.219823 0.220 Uiso 1 1 calc GR . . . .
H36C H 0.691545 1.285850 0.223864 0.220 Uiso 1 1 calc GR . . . .
C37 C 1.1882(5) 0.9164(3) 0.1285(2) 0.0676(9) Uani 1 1 d . U . . .
H37 H 1.182258 0.859599 0.114220 0.081 Uiso 1 1 calc R . . . .
N38 N 1.2604(4) 0.9392(2) 0.18573(17) 0.0780(9) Uani 1 1 d D U . . .
C39 C 1.2394(6) 1.0252(3) 0.1915(3) 0.0907(13) Uani 1 1 d D U . . .
H39 H 1.271807 1.059592 0.227629 0.109 Uiso 1 1 calc R . . . .
C40 C 1.1629(6) 1.0507(3) 0.1352(2) 0.0865(13) Uani 1 1 d D U . . .
H40 H 1.136009 1.108142 0.123896 0.104 Uiso 1 1 calc R . . . .
C41 C 1.3461(6) 0.8822(4) 0.2331(3) 0.1062(17) Uani 1 1 d D U . . .
H41A H 1.393045 0.832778 0.202233 0.127 Uiso 1 1 calc R . . . .
H41B H 1.429605 0.912479 0.247222 0.127 Uiso 1 1 calc R . . . .
C42 C 1.2549(7) 0.8517(4) 0.3025(3) 0.1135(19) Uani 1 1 d D U . . .
H42A H 1.168442 0.824036 0.288370 0.136 Uiso 1 1 calc R . . . .
H42B H 1.211854 0.901133 0.334277 0.136 Uiso 1 1 calc R . . . .
C43 C 1.3395(8) 0.7894(4) 0.3507(3) 0.127(2) Uani 1 1 d D U . . .
H43A H 1.402782 0.747111 0.317594 0.190 Uiso 1 1 calc GR . . . .
H43B H 1.265368 0.761097 0.387541 0.190 Uiso 1 1 calc GR . . . .
H43C H 1.404266 0.820130 0.377880 0.190 Uiso 1 1 calc GR . . . .
C44 C 0.9084(5) 0.8120(2) 0.0415(3) 0.0850(14) Uani 1 1 d . U . . .
H44 H 1.011698 0.789723 0.035484 0.102 Uiso 1 1 calc R . . . .
N45 N 0.7873(4) 0.7645(2) 0.0591(3) 0.0956(13) Uani 1 1 d . U . . .
C46 C 0.6599(5) 0.8160(3) 0.0619(2) 0.0681(9) Uani 1 1 d . U . . .
H46 H 0.557779 0.800888 0.071938 0.082 Uiso 1 1 calc R . . . .
C47 C 0.7078(5) 0.8937(3) 0.0475(2) 0.0710(10) Uani 1 1 d . U . . .
H47 H 0.642123 0.943857 0.046744 0.085 Uiso 1 1 calc R . . . .
C48 C 0.7939(13) 0.6678(6) 0.0444(7) 0.082(3) Uani 0.509(12) 1 d . U . B 1
H48A H 0.710090 0.653784 0.018126 0.098 Uiso 0.509(12) 1 calc R . . B 1
H48B H 0.892569 0.647144 0.013707 0.098 Uiso 0.509(12) 1 calc R . . B 1
C48A C 0.7969(11) 0.6778(6) 0.1056(7) 0.075(3) Uani 0.491(12) 1 d . U . B 2
H48C H 0.880760 0.675436 0.135592 0.090 Uiso 0.491(12) 1 calc R . . B 2
H48D H 0.699940 0.670037 0.140158 0.090 Uiso 0.491(12) 1 calc R . . B 2
C49 C 0.7760(11) 0.6315(6) 0.1227(6) 0.079(3) Uani 0.509(12) 1 d . U . B 1
H49A H 0.673095 0.650227 0.149977 0.095 Uiso 0.509(12) 1 calc R . . B 1
H49B H 0.851045 0.654897 0.149748 0.095 Uiso 0.509(12) 1 calc R . . B 1
C49A C 0.8272(16) 0.6132(7) 0.0445(8) 0.105(4) Uani 0.491(12) 1 d . U . B 2
H49C H 0.923782 0.622613 0.010129 0.126 Uiso 0.491(12) 1 calc R . . B 2
H49D H 0.743904 0.617945 0.014071 0.126 Uiso 0.491(12) 1 calc R . . B 2
C50 C 0.797(3) 0.5361(8) 0.1266(9) 0.117(5) Uani 0.509(12) 1 d . U . B 1
H50A H 0.724418 0.511959 0.099011 0.175 Uiso 0.509(12) 1 calc GR . . B 1
H50B H 0.777700 0.517520 0.179863 0.175 Uiso 0.509(12) 1 calc GR . . B 1
H50C H 0.900880 0.516828 0.103417 0.175 Uiso 0.509(12) 1 calc GR . . B 1
C50A C 0.838(3) 0.5232(8) 0.0813(11) 0.129(7) Uani 0.491(12) 1 d . U . B 2
H50D H 0.911029 0.521320 0.116854 0.194 Uiso 0.491(12) 1 calc GR . . B 2
H50E H 0.873209 0.481098 0.041405 0.194 Uiso 0.491(12) 1 calc GR . . B 2
H50F H 0.737978 0.510696 0.108724 0.194 Uiso 0.491(12) 1 calc GR . . B 2
S51 S 0.2822(4) 0.6600(3) 0.1230(3) 0.0619(9) Uani 0.533(9) 1 d D U . C 5
O52 O 0.2556(12) 0.7215(5) 0.0665(4) 0.113(4) Uani 0.533(9) 1 d D U . C 5
O53 O 0.3944(7) 0.6815(5) 0.1651(5) 0.115(3) Uani 0.533(9) 1 d D U . C 5
S51A S 0.2481(5) 0.6537(3) 0.1020(2) 0.0578(9) Uani 0.467(9) 1 d D U . C 6
O52A O 0.1653(9) 0.6667(7) 0.0406(4) 0.100(3) Uani 0.467(9) 1 d D U . C 6
O53A O 0.3563(10) 0.7155(5) 0.0958(8) 0.124(4) Uani 0.467(9) 1 d D U . C 6
O54 O 0.1482(3) 0.6424(2) 0.17352(16) 0.0886(9) Uani 1 1 d D U . . .
C55 C 0.3566(7) 0.5616(3) 0.0788(3) 0.1127(18) Uani 1 1 d . U . . .
H55A H 0.278321 0.538436 0.054713 0.169 Uiso 0.533(9) 1 calc GR . . C 5
H55B H 0.386409 0.521715 0.117301 0.169 Uiso 0.533(9) 1 calc GR . . C 5
H55C H 0.445721 0.570923 0.040128 0.169 Uiso 0.533(9) 1 calc GR . . C 5
H55D H 0.290288 0.516748 0.073337 0.169 Uiso 0.467(9) 1 calc GR . . C 6
H55E H 0.416255 0.546066 0.118982 0.169 Uiso 0.467(9) 1 calc GR . . C 6
H55F H 0.425612 0.569157 0.030640 0.169 Uiso 0.467(9) 1 calc GR . . C 6
S56 S 0.34448(10) 0.15746(6) 0.39170(5) 0.0603(2) Uani 1 1 d . U . . .
O57 O 0.2842(7) 0.1517(3) 0.3221(2) 0.1572(19) Uani 1 1 d . U . . .
O58 O 0.2389(5) 0.2064(3) 0.4442(2) 0.1247(14) Uani 1 1 d . U . . .
O59 O 0.4885(5) 0.1897(3) 0.3715(4) 0.175(2) Uani 1 1 d . U . . .
C60 C 0.3688(10) 0.0547(4) 0.4250(5) 0.157(3) Uani 1 1 d . U . . .
H60A H 0.271950 0.028480 0.430602 0.236 Uiso 1 1 calc GR . . . .
H60B H 0.402652 0.055213 0.474403 0.236 Uiso 1 1 calc GR . . . .
H60C H 0.445648 0.022156 0.388733 0.236 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.188(3) . ?
Co1 N3 2.188(3) 2_666 ?
Co1 N4 2.176(3) 2_666 ?
Co1 N4 2.176(3) . ?
Co1 N5 2.187(3) 2_666 ?
Co1 N5 2.187(3) . ?
C14c C15 1.479(5) . ?
C14Ad C15A 1.484(5) . ?
C48Ab C49A 1.473(18) . ?
C49Ab C50A 1.546(18) . ?
S51e O52 1.408(4) . ?
S51e O53 1.403(4) . ?
S51Af O52A 1.411(4) . ?
S51Af O53A 1.409(4) . ?
S51Af O54 1.430(4) . ?
S51e O54 1.401(4) . ?
S51Af C55 1.685(7) . ?
S51e C55 1.771(7) . ?
N3 C9 1.308(4) . ?
N3 C12 1.370(5) . ?
N4 C16 1.314(4) . ?
N4 C19 1.376(4) . ?
N5 C23 1.301(5) . ?
N5 C26 1.379(4) . ?
C9 N10 1.340(5) . ?
N10 C11 1.353(6) . ?
N10 C13 1.491(6) . ?
C11 C12 1.350(6) . ?
C13 C14 1.426(5) . ?
C13 C14A 1.439(5) . ?
C16 N17 1.340(4) . ?
N17 C18 1.363(4) . ?
N17 C20 1.470(4) . ?
C18 C19 1.345(4) . ?
C20 C21 1.478(5) . ?
C21 C22 1.522(5) . ?
C23 N24 1.339(4) . ?
N24 C25 1.366(4) . ?
N24 C27 1.467(5) . ?
C25 C26 1.332(5) . ?
C27 C28 1.434(5) . ?
C28 C29 1.503(6) . ?
Co2 N6 2.172(3) . ?
Co2 N6 2.172(3) 2_775 ?
Co2 N7 2.190(3) . ?
Co2 N7 2.190(3) 2_775 ?
Co2 N8 2.176(3) 2_775 ?
Co2 N8 2.176(3) . ?
N6 C30 1.294(4) . ?
N6 C33 1.375(4) . ?
N7 C37 1.295(4) . ?
N7 C40 1.376(5) . ?
N8 C44 1.280(4) . ?
N8 C47 1.377(5) . ?
C30 N31 1.340(4) . ?
N31 C32 1.351(4) . ?
N31 C34 1.471(4) . ?
C32 C33 1.336(5) . ?
C34 C35 1.503(6) . ?
C35 C36 1.507(7) . ?
C37 N38 1.353(5) . ?
N38 C39 1.352(5) . ?
N38 C41 1.465(5) . ?
C39 C40 1.332(5) . ?
C41 C42 1.443(5) . ?
C42 C43 1.517(6) . ?
C44 N45 1.346(5) . ?
N45 C46 1.326(5) . ?
N45 C48 1.542(10) . ?
N45 C48A 1.578(10) . ?
C46 C47 1.330(5) . ?
C48A C49 1.472(16) . ?
C49A C50 1.497(16) . ?
S56 O57 1.428(4) . ?
S56 O58 1.393(3) . ?
S56 O59 1.396(4) . ?
S56 C60 1.716(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49Ab C48Ab N45 102.9(9) . . ?
N3 Co1 N3 180.00(12) 2_666 . ?
N4 Co1 N3 87.10(10) . . ?
N4 Co1 N3 92.90(10) . 2_666 ?
C48Ab C49Ab C50A 109.2(12) . . ?
O53e S51e O52 112.8(7) . . ?
O53Af S51Af O52A 107.9(7) . . ?
O52Af S51Af O54 111.8(4) . . ?
N4 Co1 N3 92.90(10) 2_666 . ?
N4 Co1 N3 87.10(10) 2_666 2_666 ?
N4 Co1 N4 180.0 2_666 . ?
N4 Co1 N5 86.98(10) 2_666 . ?
N4 Co1 N5 86.98(10) . 2_666 ?
N4 Co1 N5 93.02(10) 2_666 2_666 ?
N4 Co1 N5 93.02(10) . . ?
N5 Co1 N3 88.38(11) 2_666 2_666 ?
N5 Co1 N3 91.62(11) 2_666 . ?
N5 Co1 N3 91.62(11) . 2_666 ?
N5 Co1 N3 88.38(11) . . ?
N5 Co1 N5 180.0 2_666 . ?
C9 N3 Co1 131.0(2) . . ?
C9 N3 C12 104.7(3) . . ?
O53Af S51Af O54 119.5(6) . . ?
O53Af S51Af C55 103.9(5) . . ?
O53e S51e C55 104.8(5) . . ?
O52e S51e C55 109.9(5) . . ?
O52Af S51Af C55 103.2(5) . . ?
C14c C13 N10 122.2(6) . . ?
C14Ad C13 N10 99.1(5) . . ?
C12 N3 Co1 124.3(3) . . ?
C16 N4 Co1 128.4(2) . . ?
C16 N4 C19 104.6(3) . . ?
C19 N4 Co1 126.5(2) . . ?
C23 N5 Co1 130.8(2) . . ?
C23 N5 C26 104.4(3) . . ?
C26 N5 Co1 122.2(2) . . ?
N3 C9 N10 112.1(3) . . ?
C9 N10 C11 106.9(3) . . ?
C9 N10 C13 126.8(4) . . ?
C11 N10 C13 126.3(4) . . ?
C12 C11 N10 106.2(4) . . ?
C11 C12 N3 110.1(4) . . ?
N4 C16 N17 111.9(3) . . ?
C16 N17 C18 107.2(3) . . ?
C16 N17 C20 126.3(3) . . ?
C18 N17 C20 126.5(3) . . ?
C19 C18 N17 106.0(3) . . ?
C18 C19 N4 110.3(3) . . ?
N17 C20 C21 112.9(3) . . ?
C20 C21 C22 111.1(4) . . ?
N5 C23 N24 112.6(3) . . ?
C23 N24 C25 106.3(3) . . ?
C23 N24 C27 125.2(3) . . ?
C25 N24 C27 128.6(3) . . ?
C26 C25 N24 106.4(3) . . ?
C25 C26 N5 110.3(3) . . ?
C28 C27 N24 115.7(4) . . ?
C13 C14c C15 117.0(5) . . ?
C13 C14Ad C15A 119.5(6) . . ?
C27 C28 C29 114.9(5) . . ?
N6 Co2 N6 180.0 . 2_775 ?
N6 Co2 N7 87.72(10) 2_775 2_775 ?
N6 Co2 N7 92.28(11) . 2_775 ?
N6 Co2 N7 92.28(11) 2_775 . ?
N6 Co2 N7 87.72(10) . . ?
N6 Co2 N8 87.27(10) . . ?
N6 Co2 N8 87.27(10) 2_775 2_775 ?
N6 Co2 N8 92.73(10) . 2_775 ?
N6 Co2 N8 92.73(10) 2_775 . ?
N7 Co2 N7 180.0 2_775 . ?
N8 Co2 N7 93.42(10) . . ?
N8 Co2 N7 93.42(10) 2_775 2_775 ?
N8 Co2 N7 86.58(10) . 2_775 ?
N8 Co2 N7 86.58(10) 2_775 . ?
N8 Co2 N8 180.0 2_775 . ?
C30 N6 Co2 131.3(2) . . ?
C30 N6 C33 103.9(3) . . ?
C33 N6 Co2 124.5(2) . . ?
C37 N7 Co2 134.3(3) . . ?
C37 N7 C40 104.1(3) . . ?
C40 N7 Co2 121.6(2) . . ?
C44 N8 Co2 130.8(3) . . ?
C44 N8 C47 103.8(3) . . ?
C47 N8 Co2 125.3(2) . . ?
N6 C30 N31 112.8(3) . . ?
C30 N31 C32 106.6(3) . . ?
C30 N31 C34 125.0(3) . . ?
C32 N31 C34 128.1(3) . . ?
C33 C32 N31 106.0(3) . . ?
C32 C33 N6 110.7(3) . . ?
N31 C34 C35 112.8(4) . . ?
C34 C35 C36 112.9(4) . . ?
N7 C37 N38 111.8(4) . . ?
C37 N38 C41 127.0(4) . . ?
C39 N38 C37 107.3(3) . . ?
C39 N38 C41 125.7(4) . . ?
C40 C39 N38 105.3(4) . . ?
C39 C40 N7 111.5(4) . . ?
C42 C41 N38 114.7(4) . . ?
C41 C42 C43 115.7(5) . . ?
N8 C44 N45 111.8(4) . . ?
C44 N45 C48 124.2(5) . . ?
C44 N45 C48A 122.1(5) . . ?
C46 N45 C44 108.0(3) . . ?
C46 N45 C48 123.2(5) . . ?
C46 N45 C48A 123.9(5) . . ?
N45 C46 C47 105.2(3) . . ?
C46 C47 N8 111.2(4) . . ?
C49A C48A N45 102.5(9) . . ?
C48A C49A C50 114.9(10) . . ?
O57 S56 C60 106.1(4) . . ?
O58 S56 O57 109.0(3) . . ?
O58 S56 O59 115.2(3) . . ?
O58 S56 C60 110.6(3) . . ?
O59 S56 O57 106.4(4) . . ?
O59 S56 C60 109.0(4) . . ?
O54 S51e O52 113.3(5) . . ?
O54 S51e O53 109.6(4) . . ?
O54 S51Af C55 109.1(4) . . ?
O54 S51e C55 105.9(4) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_date_sample_data_collection 2015-01-28
_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_kb2078
_database_code_depnum_ccdc_archive 'CCDC 1545741'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2016-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C21 H36 Co0.5 N6, C21 H35 Co0.5 N6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C46 H71 Co F12 N14 O8 S4'
_chemical_formula_weight         1363.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 N12 C40 H60'
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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6957(3)
_cell_length_b                   17.4965(6)
_cell_length_c                   18.8465(6)
_cell_angle_alpha                88.258(3)
_cell_angle_beta                 89.339(3)
_cell_angle_gamma                80.363(3)
_cell_volume                     3150.49(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9100
_cell_measurement_theta_min      3.2500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24409
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00   18.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -19.0000  -90.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00    6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -85.00    4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00    6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -65.0000  109.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000  -60.0000 40
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0099899000
_diffrn_orient_matrix_UB_12      -0.0244584000
_diffrn_orient_matrix_UB_13      -0.0281630000
_diffrn_orient_matrix_UB_21      -0.0729837000
_diffrn_orient_matrix_UB_22      0.0140100000
_diffrn_orient_matrix_UB_23      0.0010459000
_diffrn_orient_matrix_UB_31      0.0089418000
_diffrn_orient_matrix_UB_32      0.0299627000
_diffrn_orient_matrix_UB_33      -0.0249714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11114
_reflns_number_total             12848
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.854
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.031
_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)+(0.0301P)²+2.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0844
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35), C36(H36), C41(H41), C43(H43), C44(H44), C49(H49),
 C51(H51), C52(H52), C11(H11), C12(H12), C17(H17), C19(H19), C20(H20), C25(H25),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 1.000000 0.000000 0.000000 0.01168(8) Uani 1 2 d S T P . .
N6 N 0.97699(15) -0.06316(9) 0.09831(8) 0.0155(3) Uani 1 1 d . . . . .
N7 N 0.77678(15) 0.04325(9) 0.00302(8) 0.0148(3) Uani 1 1 d . . . . .
N8 N 1.03429(16) 0.09843(9) 0.05905(8) 0.0148(3) Uani 1 1 d . . . . .
C33 C 0.97238(18) -0.03410(11) 0.16244(9) 0.0161(4) Uani 1 1 d . . . . .
H33 H 1.007260 0.011731 0.173414 0.019 Uiso 1 1 calc R . . . .
N34 N 0.91232(16) -0.07720(9) 0.21041(8) 0.0153(3) Uani 1 1 d . . . . .
C35 C 0.8757(2) -0.13812(10) 0.17480(10) 0.0176(4) Uani 1 1 d . . . . .
H35 H 0.830754 -0.178408 0.194107 0.021 Uiso 1 1 calc R . . . .
C36 C 0.91686(19) -0.12898(10) 0.10635(10) 0.0173(4) Uani 1 1 d . . . . .
H36 H 0.905798 -0.163066 0.069329 0.021 Uiso 1 1 calc R . . . .
C37 C 0.9009(2) -0.06315(11) 0.28707(9) 0.0183(4) Uani 1 1 d . . . . .
H37A H 0.870562 -0.006983 0.294076 0.022 Uiso 1 1 calc R . . . .
H37B H 0.994433 -0.078225 0.308747 0.022 Uiso 1 1 calc R . . . .
C38 C 0.7988(2) -0.10753(11) 0.32496(9) 0.0196(4) Uani 1 1 d . . . . .
H38A H 0.831565 -0.163905 0.320530 0.024 Uiso 1 1 calc R . . . .
H38B H 0.706029 -0.094457 0.302199 0.024 Uiso 1 1 calc R . . . .
C39 C 0.7852(2) -0.08807(12) 0.40315(10) 0.0253(4) Uani 1 1 d . . . . .
H39A H 0.878392 -0.100546 0.425587 0.030 Uiso 1 1 calc R . . . .
H39B H 0.751871 -0.031732 0.407379 0.030 Uiso 1 1 calc R . . . .
C40 C 0.6843(3) -0.13255(15) 0.44245(11) 0.0376(6) Uani 1 1 d . . . . .
H40A H 0.720613 -0.188265 0.441524 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.592781 -0.121853 0.419359 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.674568 -0.116191 0.491781 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.70465(19) 0.09914(11) -0.03686(10) 0.0175(4) Uani 1 1 d . . . . .
H41 H 0.741867 0.122888 -0.077090 0.021 Uiso 1 1 calc R . . . .
N42 N 0.57201(16) 0.11824(9) -0.01346(8) 0.0191(3) Uani 1 1 d . . . . .
C43 C 0.5590(2) 0.07236(12) 0.04555(11) 0.0242(4) Uani 1 1 d . . . . .
H43 H 0.477657 0.072836 0.074224 0.029 Uiso 1 1 calc R . . . .
C44 C 0.68414(19) 0.02630(11) 0.05514(10) 0.0192(4) Uani 1 1 d . . . . .
H44 H 0.705280 -0.011912 0.092063 0.023 Uiso 1 1 calc R . . . .
C45 C 0.4629(2) 0.17990(12) -0.04148(11) 0.0266(5) Uani 1 1 d . . . . .
H45A H 0.370682 0.163155 -0.035679 0.032 Uiso 1 1 calc R . . . .
H45B H 0.479377 0.187940 -0.092899 0.032 Uiso 1 1 calc R . . . .
C46 C 0.4593(2) 0.25576(12) -0.00482(11) 0.0281(5) Uani 1 1 d . . . . .
H46A H 0.550162 0.273649 -0.012093 0.034 Uiso 1 1 calc R . . . .
H46B H 0.445843 0.247516 0.046825 0.034 Uiso 1 1 calc R . . . .
C47 C 0.3429(3) 0.31790(14) -0.03266(12) 0.0398(6) Uani 1 1 d . . . . .
H47A H 0.353962 0.324012 -0.084704 0.048 Uiso 1 1 calc R . . . .
H47B H 0.251939 0.300686 -0.023461 0.048 Uiso 1 1 calc R . . . .
C48 C 0.3405(3) 0.39584(15) 0.00068(15) 0.0507(7) Uani 1 1 d . . . . .
H48A H 0.429345 0.413902 -0.009120 0.076 Uiso 1 1 calc GR . . . .
H48B H 0.327103 0.390599 0.052114 0.076 Uiso 1 1 calc GR . . . .
H48C H 0.263430 0.433430 -0.019379 0.076 Uiso 1 1 calc GR . . . .
C49 C 0.94588(19) 0.16319(10) 0.07012(9) 0.0161(4) Uani 1 1 d . . . . .
H49 H 0.851644 0.172758 0.054409 0.019 Uiso 1 1 calc R . . . .
N50 N 1.00593(16) 0.21396(9) 0.10644(8) 0.0175(3) Uani 1 1 d . . . . .
C51 C 1.1414(2) 0.17938(11) 0.12026(10) 0.0214(4) Uani 1 1 d . . . . .
H51 H 1.209877 0.200636 0.145291 0.026 Uiso 1 1 calc R . . . .
C52 C 1.1571(2) 0.10856(11) 0.09075(10) 0.0183(4) Uani 1 1 d . . . . .
H52 H 1.240590 0.071385 0.091803 0.022 Uiso 1 1 calc R . . . .
C53 C 0.9392(2) 0.29211(11) 0.12578(10) 0.0217(4) Uani 1 1 d . . . . .
H53A H 0.940556 0.296380 0.178021 0.026 Uiso 1 1 calc R . . . .
H53B H 0.840246 0.301061 0.110533 0.026 Uiso 1 1 calc R . . . .
C54 C 1.0137(2) 0.35362(11) 0.09131(11) 0.0274(5) Uani 1 1 d . . . . .
H54A H 1.011425 0.349322 0.039095 0.033 Uiso 1 1 calc R . . . .
H54B H 1.112872 0.343877 0.106072 0.033 Uiso 1 1 calc R . . . .
C55 C 0.9479(3) 0.43579(12) 0.11100(13) 0.0360(5) Uani 1 1 d . . . . .
H55A H 0.992852 0.473289 0.082400 0.043 Uiso 1 1 calc R . . . .
H55B H 0.847404 0.444393 0.098619 0.043 Uiso 1 1 calc R . . . .
C56 C 0.9617(3) 0.45151(15) 0.18857(15) 0.0480(7) Uani 1 1 d . . . . .
H56A H 0.930287 0.506807 0.196555 0.072 Uiso 1 1 calc GR . . . .
H56B H 1.059715 0.437014 0.202717 0.072 Uiso 1 1 calc GR . . . .
H56C H 0.903905 0.420934 0.216884 0.072 Uiso 1 1 calc GR . . . .
Co1 Co 0.000000 0.500000 0.500000 0.01214(8) Uani 1 2 d S T P . .
N3 N -0.03500(16) 0.42224(9) 0.41598(8) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.22162(15) 0.46450(9) 0.48512(8) 0.0150(3) Uani 1 1 d . . . . .
N5 N 0.00612(15) 0.59202(9) 0.42349(8) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.0586(2) 0.36440(11) 0.39160(10) 0.0179(4) Uani 1 1 d . . . . .
N10 N -0.00454(17) 0.31410(9) 0.35579(8) 0.0184(3) Uani 1 1 d . . . . .
C11 C -0.1460(2) 0.34073(11) 0.35727(10) 0.0215(4) Uani 1 1 d . . . . .
H11 H -0.217276 0.317427 0.336833 0.026 Uiso 1 1 calc R . . . .
C12 C -0.1629(2) 0.40749(11) 0.39410(10) 0.0210(4) Uani 1 1 d . . . . .
H12 H -0.250272 0.439292 0.403379 0.025 Uiso 1 1 calc R . . . .
C13 C 0.0650(2) 0.24025(11) 0.32702(10) 0.0230(4) Uani 1 1 d . . . . .
H13A H 0.162445 0.244712 0.313667 0.028 Uiso 1 1 calc R . . . .
H13B H 0.015987 0.229637 0.283518 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0664(2) 0.17334(11) 0.37956(10) 0.0235(4) Uani 1 1 d . . . . .
H14A H -0.030676 0.170911 0.395075 0.028 Uiso 1 1 calc R . . . .
H14B H 0.120194 0.182604 0.421887 0.028 Uiso 1 1 calc R . . . .
C15 C 0.1308(2) 0.09580(11) 0.34869(11) 0.0251(4) Uani 1 1 d . . . . .
H15A H 0.077010 0.086575 0.306365 0.030 Uiso 1 1 calc R . . . .
H15B H 0.227871 0.098286 0.333139 0.030 Uiso 1 1 calc R . . . .
C16 C 0.1325(3) 0.02856(12) 0.40120(12) 0.0330(5) Uani 1 1 d . . . . .
H16A H 0.174340 -0.019733 0.378750 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.036550 0.025192 0.416194 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.187788 0.036632 0.442699 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.30257(19) 0.40787(10) 0.52010(9) 0.0160(4) Uani 1 1 d . . . . .
H17 H 0.272839 0.380173 0.559986 0.019 Uiso 1 1 calc R . . . .
N18 N 0.43279(16) 0.39428(9) 0.49210(8) 0.0170(3) Uani 1 1 d . . . . .
C19 C 0.4339(2) 0.44512(12) 0.43527(10) 0.0222(4) Uani 1 1 d . . . . .
H19 H 0.510665 0.449294 0.404462 0.027 Uiso 1 1 calc R . . . .
C20 C 0.30457(19) 0.48808(11) 0.43162(10) 0.0178(4) Uani 1 1 d . . . . .
H20 H 0.275274 0.528373 0.397427 0.021 Uiso 1 1 calc R . . . .
C21 C 0.5490(2) 0.33501(11) 0.51663(10) 0.0204(4) Uani 1 1 d . . . . .
H21A H 0.532701 0.321377 0.567055 0.024 Uiso 1 1 calc R . . . .
H21B H 0.636589 0.357006 0.513870 0.024 Uiso 1 1 calc R . . . .
C22 C 0.5673(2) 0.26184(11) 0.47411(10) 0.0188(4) Uani 1 1 d . . . . .
H22A H 0.583640 0.274932 0.423570 0.023 Uiso 1 1 calc R . . . .
H22B H 0.480743 0.238891 0.477309 0.023 Uiso 1 1 calc R . . . .
C23 C 0.6898(2) 0.20307(11) 0.50154(10) 0.0226(4) Uani 1 1 d . . . . .
H23A H 0.776528 0.225737 0.496693 0.027 Uiso 1 1 calc R . . . .
H23B H 0.675003 0.192121 0.552654 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7087(2) 0.12748(12) 0.46235(12) 0.0286(5) Uani 1 1 d . . . . .
H24A H 0.625278 0.103212 0.469195 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.790686 0.092464 0.480943 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.722321 0.137959 0.411598 0.043 Uiso 1 1 calc GR . . . .
C25 C -0.00902(19) 0.58944(11) 0.35416(10) 0.0192(4) Uani 1 1 d . . . . .
H25 H -0.039387 0.547930 0.330769 0.023 Uiso 1 1 calc R . . . .
N26 N 0.02421(17) 0.65339(9) 0.32066(9) 0.0210(3) Uani 1 1 d . . . . .
C27 C 0.0630(2) 0.69940(12) 0.37153(11) 0.0254(4) Uani 1 1 d . . . . .
H27 H 0.092455 0.748178 0.364267 0.030 Uiso 1 1 calc R . . . .
C28 C 0.0509(2) 0.66152(11) 0.43435(11) 0.0219(4) Uani 1 1 d . . . . .
H28 H 0.070426 0.680078 0.479380 0.026 Uiso 1 1 calc R . . . .
C29 C 0.0151(2) 0.67126(13) 0.24418(10) 0.0271(5) Uani 1 1 d . . . . .
H29A H 0.009020 0.727927 0.236351 0.033 Uiso 1 1 calc R . . . .
H29B H -0.072143 0.656725 0.226157 0.033 Uiso 1 1 calc R . . . .
C30 C 0.1375(2) 0.63025(12) 0.20169(10) 0.0226(4) Uani 1 1 d . . . . .
H30A H 0.144647 0.573485 0.209215 0.027 Uiso 1 1 calc R . . . .
H30B H 0.225197 0.645319 0.218603 0.027 Uiso 1 1 calc R . . . .
C31 C 0.1205(2) 0.65067(13) 0.12284(11) 0.0304(5) Uani 1 1 d . . . . .
H31A H 0.032427 0.635673 0.106329 0.036 Uiso 1 1 calc R . . . .
H31B H 0.112502 0.707529 0.115742 0.036 Uiso 1 1 calc R . . . .
C32 C 0.2413(3) 0.61090(17) 0.07801(12) 0.0438(6) Uani 1 1 d . . . . .
H32A H 0.248554 0.554527 0.083918 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.328581 0.626470 0.093251 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.224692 0.626058 0.027945 0.066 Uiso 1 1 calc GR . . . .
C72 C 0.3935(2) 0.90874(11) 0.24207(10) 0.0207(4) Uani 1 1 d . . . . .
F73 F 0.29099(13) 0.95759(7) 0.21025(7) 0.0337(3) Uani 1 1 d . . . . .
F74 F 0.41713(14) 0.93744(7) 0.30418(6) 0.0322(3) Uani 1 1 d . . . . .
F75 F 0.50822(12) 0.90607(7) 0.20254(6) 0.0271(3) Uani 1 1 d . . . . .
S76 S 0.34043(5) 0.81301(3) 0.25276(3) 0.01997(10) Uani 1 1 d . . . . .
O77 O 0.21224(16) 0.82960(9) 0.29184(9) 0.0367(4) Uani 1 1 d . . . . .
O78 O 0.33696(15) 0.78628(8) 0.18219(8) 0.0280(3) Uani 1 1 d . . . . .
N79 N 0.45370(17) 0.76524(9) 0.30342(8) 0.0212(4) Uani 1 1 d . . . . .
S80 S 0.59914(5) 0.71915(3) 0.27827(2) 0.01654(10) Uani 1 1 d . . . . .
O81 O 0.69049(15) 0.70756(8) 0.33785(7) 0.0253(3) Uani 1 1 d . . . . .
O82 O 0.65218(14) 0.74410(8) 0.21201(7) 0.0231(3) Uani 1 1 d . . . . .
C83 C 0.5660(2) 0.62074(11) 0.26251(10) 0.0215(4) Uani 1 1 d . . . . .
F84 F 0.49005(13) 0.61845(7) 0.20540(7) 0.0335(3) Uani 1 1 d . . . . .
F85 F 0.68777(13) 0.57465(7) 0.25314(8) 0.0386(3) Uani 1 1 d . . . . .
F86 F 0.50060(16) 0.59308(7) 0.31731(7) 0.0391(3) Uani 1 1 d . . . . .
C57 C 0.4991(2) 0.40055(12) 0.21132(13) 0.0311(5) Uani 1 1 d . . . . .
F58 F 0.56965(15) 0.42839(8) 0.26208(8) 0.0417(3) Uani 1 1 d . . . . .
F59 F 0.39569(15) 0.45566(8) 0.19058(9) 0.0510(4) Uani 1 1 d . . . . .
F60 F 0.58495(15) 0.38402(8) 0.15661(8) 0.0418(3) Uani 1 1 d . . . . .
S61 S 0.42916(5) 0.31508(3) 0.24422(3) 0.02576(12) Uani 1 1 d . . . . .
O62 O 0.34639(18) 0.34210(10) 0.30428(10) 0.0478(5) Uani 1 1 d . . . . .
O63 O 0.36130(15) 0.29008(9) 0.18442(9) 0.0332(4) Uani 1 1 d . . . . .
N64 N 0.56455(19) 0.25958(10) 0.27176(9) 0.0241(4) Uani 1 1 d . . . . .
S65 S 0.65073(5) 0.19291(3) 0.22711(3) 0.01989(10) Uani 1 1 d . . . . .
O66 O 0.78420(16) 0.16986(9) 0.26007(9) 0.0339(4) Uani 1 1 d . . . . .
O67 O 0.64594(14) 0.20376(8) 0.15191(7) 0.0230(3) Uani 1 1 d . . . . .
C68 C 0.5598(2) 0.11021(12) 0.24622(11) 0.0235(4) Uani 1 1 d . . . . .
F69 F 0.54554(16) 0.09783(8) 0.31526(6) 0.0406(3) Uani 1 1 d . . . . .
F70 F 0.43360(12) 0.12104(7) 0.21739(7) 0.0308(3) Uani 1 1 d . . . . .
F71 F 0.63370(14) 0.04639(7) 0.21952(7) 0.0327(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 N6 2.1569(15) . ?
Co2 N6 2.1569(15) 2_755 ?
Co2 N7 2.1706(15) . ?
Co2 N7 2.1706(15) 2_755 ?
Co2 N8 2.1521(15) . ?
Co2 N8 2.1521(15) 2_755 ?
N6 C33 1.323(2) . ?
N6 C36 1.379(2) . ?
N7 C41 1.322(2) . ?
N7 C44 1.382(2) . ?
N8 C49 1.322(2) . ?
N8 C52 1.378(2) . ?
C33 N34 1.349(2) . ?
N34 C35 1.374(2) . ?
N34 C37 1.473(2) . ?
C35 C36 1.359(3) . ?
C37 C38 1.517(3) . ?
C38 C39 1.522(3) . ?
C39 C40 1.521(3) . ?
C41 N42 1.346(2) . ?
N42 C43 1.369(3) . ?
N42 C45 1.469(2) . ?
C43 C44 1.350(3) . ?
C45 C46 1.510(3) . ?
C46 C47 1.516(3) . ?
C47 C48 1.515(4) . ?
C49 N50 1.348(2) . ?
N50 C51 1.375(2) . ?
N50 C53 1.466(2) . ?
C51 C52 1.358(3) . ?
C53 C54 1.520(3) . ?
C54 C55 1.527(3) . ?
C55 C56 1.507(3) . ?
Co1 N3 2.1845(15) . ?
Co1 N3 2.1845(15) 2_566 ?
Co1 N4 2.1521(15) . ?
Co1 N4 2.1520(15) 2_566 ?
Co1 N5 2.1363(15) . ?
Co1 N5 2.1363(15) 2_566 ?
N3 C9 1.331(2) . ?
N3 C12 1.378(2) . ?
N4 C17 1.321(2) . ?
N4 C20 1.379(2) . ?
N5 C25 1.320(2) . ?
N5 C28 1.380(2) . ?
C9 N10 1.353(2) . ?
N10 C11 1.373(2) . ?
N10 C13 1.470(2) . ?
C11 C12 1.362(3) . ?
C13 C14 1.509(3) . ?
C14 C15 1.525(3) . ?
C15 C16 1.512(3) . ?
C17 N18 1.349(2) . ?
N18 C19 1.372(2) . ?
N18 C21 1.466(2) . ?
C19 C20 1.351(3) . ?
C21 C22 1.515(3) . ?
C22 C23 1.519(3) . ?
C23 C24 1.518(3) . ?
C25 N26 1.352(2) . ?
N26 C27 1.366(3) . ?
N26 C29 1.466(2) . ?
C27 C28 1.353(3) . ?
C29 C30 1.514(3) . ?
C30 C31 1.522(3) . ?
C31 C32 1.520(3) . ?
C72 F73 1.333(2) . ?
C72 F74 1.325(2) . ?
C72 F75 1.327(2) . ?
C72 S76 1.8375(19) . ?
S76 O77 1.4291(15) . ?
S76 O78 1.4259(15) . ?
S76 N79 1.5762(17) . ?
N79 S80 1.5781(17) . ?
S80 O81 1.4266(14) . ?
S80 O82 1.4289(14) . ?
S80 C83 1.837(2) . ?
C83 F84 1.316(2) . ?
C83 F85 1.327(2) . ?
C83 F86 1.327(2) . ?
C57 F58 1.333(3) . ?
C57 F59 1.323(3) . ?
C57 F60 1.326(3) . ?
C57 S61 1.831(2) . ?
S61 O62 1.4259(17) . ?
S61 O63 1.4276(15) . ?
S61 N64 1.5791(19) . ?
N64 S65 1.5762(17) . ?
S65 O66 1.4324(15) . ?
S65 O67 1.4244(14) . ?
S65 C68 1.841(2) . ?
C68 F69 1.322(2) . ?
C68 F70 1.326(2) . ?
C68 F71 1.331(2) . ?

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
N6 Co2 N6 180.0 . 2_755 ?
N6 Co2 N7 88.55(6) 2_755 2_755 ?
N6 Co2 N7 88.55(6) . . ?
N6 Co2 N7 91.45(6) . 2_755 ?
N6 Co2 N7 91.45(6) 2_755 . ?
N7 Co2 N7 180.0 . 2_755 ?
N8 Co2 N6 89.72(6) 2_755 2_755 ?
N8 Co2 N6 90.28(6) 2_755 . ?
N8 Co2 N6 89.72(6) . . ?
N8 Co2 N6 90.28(6) . 2_755 ?
N8 Co2 N7 89.19(5) . . ?
N8 Co2 N7 89.19(6) 2_755 2_755 ?
N8 Co2 N7 90.81(5) 2_755 . ?
N8 Co2 N7 90.81(5) . 2_755 ?
N8 Co2 N8 180.0 2_755 . ?
C33 N6 Co2 125.59(12) . . ?
C33 N6 C36 104.78(15) . . ?
C36 N6 Co2 126.09(12) . . ?
C41 N7 Co2 128.09(12) . . ?
C41 N7 C44 105.11(15) . . ?
C44 N7 Co2 126.06(12) . . ?
C49 N8 Co2 128.05(12) . . ?
C49 N8 C52 105.15(15) . . ?
C52 N8 Co2 126.73(12) . . ?
N6 C33 N34 112.03(16) . . ?
C33 N34 C35 106.93(15) . . ?
C33 N34 C37 124.95(15) . . ?
C35 N34 C37 127.94(15) . . ?
C36 C35 N34 105.96(16) . . ?
C35 C36 N6 110.30(16) . . ?
N34 C37 C38 113.13(15) . . ?
C37 C38 C39 111.19(16) . . ?
C40 C39 C38 112.14(17) . . ?
N7 C41 N42 111.70(16) . . ?
C41 N42 C43 106.83(16) . . ?
C41 N42 C45 127.67(17) . . ?
C43 N42 C45 125.37(16) . . ?
C44 C43 N42 106.75(17) . . ?
C43 C44 N7 109.61(17) . . ?
N42 C45 C46 112.68(17) . . ?
C45 C46 C47 111.94(18) . . ?
C48 C47 C46 113.3(2) . . ?
N8 C49 N50 111.64(16) . . ?
C49 N50 C51 107.21(15) . . ?
C49 N50 C53 125.94(16) . . ?
C51 N50 C53 126.83(16) . . ?
C52 C51 N50 105.82(17) . . ?
C51 C52 N8 110.17(17) . . ?
N50 C53 C54 111.28(16) . . ?
C53 C54 C55 112.71(18) . . ?
C56 C55 C54 113.4(2) . . ?
N3 Co1 N3 180.0 . 2_566 ?
N4 Co1 N3 88.67(6) 2_566 2_566 ?
N4 Co1 N3 88.67(6) . . ?
N4 Co1 N3 91.33(6) 2_566 . ?
N4 Co1 N3 91.33(6) . 2_566 ?
N4 Co1 N4 180.0 2_566 . ?
N5 Co1 N3 89.44(6) 2_566 . ?
N5 Co1 N3 90.56(6) . . ?
N5 Co1 N3 89.44(6) . 2_566 ?
N5 Co1 N3 90.56(6) 2_566 2_566 ?
N5 Co1 N4 88.98(6) 2_566 2_566 ?
N5 Co1 N4 91.03(6) . 2_566 ?
N5 Co1 N4 88.97(6) . . ?
N5 Co1 N4 91.03(6) 2_566 . ?
N5 Co1 N5 180.0 2_566 . ?
C9 N3 Co1 125.79(13) . . ?
C9 N3 C12 105.36(15) . . ?
C12 N3 Co1 126.14(12) . . ?
C17 N4 Co1 126.45(12) . . ?
C17 N4 C20 105.48(15) . . ?
C20 N4 Co1 127.53(12) . . ?
C25 N5 Co1 127.14(13) . . ?
C25 N5 C28 105.12(16) . . ?
C28 N5 Co1 126.85(13) . . ?
N3 C9 N10 110.95(16) . . ?
C9 N10 C11 107.72(16) . . ?
C9 N10 C13 125.78(16) . . ?
C11 N10 C13 126.23(16) . . ?
C12 C11 N10 105.75(17) . . ?
C11 C12 N3 110.21(17) . . ?
N10 C13 C14 112.20(16) . . ?
C13 C14 C15 112.56(16) . . ?
C16 C15 C14 112.74(17) . . ?
N4 C17 N18 111.53(16) . . ?
C17 N18 C19 106.70(15) . . ?
C17 N18 C21 126.39(16) . . ?
C19 N18 C21 126.88(16) . . ?
C20 C19 N18 106.71(16) . . ?
C19 C20 N4 109.58(16) . . ?
N18 C21 C22 113.43(15) . . ?
C21 C22 C23 110.97(15) . . ?
C24 C23 C22 112.82(17) . . ?
N5 C25 N26 111.36(17) . . ?
C25 N26 C27 107.28(16) . . ?
C25 N26 C29 126.25(18) . . ?
C27 N26 C29 126.43(17) . . ?
C28 C27 N26 106.14(17) . . ?
C27 C28 N5 110.10(18) . . ?
N26 C29 C30 114.01(16) . . ?
C29 C30 C31 111.20(17) . . ?
C32 C31 C30 113.06(18) . . ?
F73 C72 S76 109.06(13) . . ?
F74 C72 F73 107.98(16) . . ?
F74 C72 F75 108.18(16) . . ?
F74 C72 S76 111.54(13) . . ?
F75 C72 F73 108.10(15) . . ?
F75 C72 S76 111.85(13) . . ?
O77 S76 C72 102.80(9) . . ?
O77 S76 N79 107.89(9) . . ?
O78 S76 C72 104.47(9) . . ?
O78 S76 O77 118.79(10) . . ?
O78 S76 N79 116.26(9) . . ?
N79 S76 C72 104.70(9) . . ?
S76 N79 S80 124.89(10) . . ?
N79 S80 C83 104.83(9) . . ?
O81 S80 N79 108.16(9) . . ?
O81 S80 O82 118.46(9) . . ?
O81 S80 C83 102.73(9) . . ?
O82 S80 N79 116.32(8) . . ?
O82 S80 C83 104.41(9) . . ?
F84 C83 S80 111.92(14) . . ?
F84 C83 F85 108.09(16) . . ?
F84 C83 F86 108.26(16) . . ?
F85 C83 S80 108.61(13) . . ?
F85 C83 F86 108.49(17) . . ?
F86 C83 S80 111.36(13) . . ?
F58 C57 S61 110.70(16) . . ?
F59 C57 F58 108.29(17) . . ?
F59 C57 F60 108.1(2) . . ?
F59 C57 S61 110.07(15) . . ?
F60 C57 F58 107.98(18) . . ?
F60 C57 S61 111.54(14) . . ?
O62 S61 C57 103.94(10) . . ?
O62 S61 O63 118.69(10) . . ?
O62 S61 N64 108.23(11) . . ?
O63 S61 C57 104.68(11) . . ?
O63 S61 N64 116.55(9) . . ?
N64 S61 C57 102.56(10) . . ?
S65 N64 S61 124.21(11) . . ?
N64 S65 C68 103.02(9) . . ?
O66 S65 N64 108.11(10) . . ?
O66 S65 C68 103.61(9) . . ?
O67 S65 N64 116.45(9) . . ?
O67 S65 O66 118.49(9) . . ?
O67 S65 C68 105.08(9) . . ?
F69 C68 S65 111.59(14) . . ?
F69 C68 F70 108.14(17) . . ?
F69 C68 F71 107.91(17) . . ?
F70 C68 S65 111.73(14) . . ?
F70 C68 F71 108.00(16) . . ?
F71 C68 S65 109.33(14) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_date_sample_data_collection 2014-11-04
_olex2_submission_special_instructions 'No special instructions were received'
