# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_scan_0m_p21_n
_database_code_depnum_ccdc_archive 'CCDC 1411924'

_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_publcif_datablock.id            {afcb7822-4d7c-43fb-b39e-7ae7f02b3f51}
# publcif _publ_body_element loop end
_audit_creation_date             2015-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), C10 H26 Co N5 O4, H2 O'
_chemical_formula_sum            'C10 H28 Co I2 N5 O5'
_chemical_formula_weight         611.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.619(3)
_cell_length_b                   9.0014(10)
_cell_length_c                   22.283(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.732(6)
_cell_angle_gamma                90
_cell_volume                     3838.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.148
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.7090.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35223
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5152
_reflns_number_total             6799
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.085
_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)+(0.0372P)²+58.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB)
2.b Ternary CH refined with riding coordinates:
 C9(H9), C109(H109)
2.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N102(H10D,H10E),
 N103(H10F,H10G), N104(H10H,H10I), N105(H10J,H10K), C1(H1A,H1B), C2(H2C,H2D),
 C3(H3C,H3D), C4(H4C,H4D), C5(H5C,H5D), C6(H6A,H6B), C102(H10L,H10M), C101(H10N,
 H10O), C103(H10P,H10Q), C104(H10R,H10S), C105(H10T,H10U), C106(H10V,H10W)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C110(H11A,H11B,H11C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O104(H104), O103(H103)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
I4 I 0.08251(4) 0.67935(8) 0.46334(4) 0.0501(2) Uani 1 1 d . . . . .
I1 I 0.20118(4) 0.27969(9) 0.48060(4) 0.0544(2) Uani 1 1 d . . . . .
I2 I 0.45963(4) 0.32082(9) 0.58015(4) 0.0563(2) Uani 1 1 d . . . . .
I3 I 0.49139(5) 0.82049(9) 0.71290(5) 0.0635(3) Uani 1 1 d . . . . .
Co1 Co 0.31658(7) 0.65308(14) 0.44335(6) 0.0326(3) Uani 1 1 d . . . . .
Co2 Co -0.05313(6) 0.32055(14) 0.32262(6) 0.0316(3) Uani 1 1 d . . . . .
O1 O 0.3235(4) 0.6952(7) 0.3638(3) 0.0389(16) Uani 1 1 d . . . . .
O1S O 0.4058(4) 0.9492(10) 0.3319(5) 0.064(2) Uani 1 1 d . . . . .
H1SA H 0.4298 0.8706 0.3474 0.096 Uiso 1 1 d G . . . .
H1SB H 0.4300 1.0138 0.3243 0.096 Uiso 1 1 d G . . . .
O2S O 0.1764(5) 0.9774(11) 0.5823(4) 0.066(2) Uani 1 1 d . . . . .
H2SA H 0.1528 0.9037 0.5590 0.099 Uiso 1 1 d G . . . .
H2SB H 0.1814 1.0400 0.5564 0.099 Uiso 1 1 d G . . . .
O2 O 0.3414(4) 0.5931(9) 0.2823(4) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.2047(4) 0.4686(12) 0.2879(5) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.1733 0.4566 0.2491 0.123 Uiso 1 1 calc GR . . . .
O4 O 0.2442(6) 0.2326(11) 0.3271(4) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.2232 0.1744 0.2958 0.114 Uiso 1 1 calc GR . . . .
O101 O -0.1366(3) 0.2849(7) 0.3275(3) 0.0352(15) Uani 1 1 d . . . . .
O102 O -0.2228(4) 0.3907(8) 0.3398(4) 0.0497(19) Uani 1 1 d . . . . .
O104 O -0.1702(5) 0.7314(12) 0.2404(6) 0.089(3) Uani 1 1 d . . . . .
H104 H -0.2009 0.7935 0.2210 0.134 Uiso 1 1 calc GR . . . .
N1 N 0.3120(5) 0.8625(9) 0.4618(4) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.2155(5) 0.6641(10) 0.3900(5) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.2009 0.6134 0.3471 0.060 Uiso 1 1 calc R . . . .
H2B H 0.1937 0.6148 0.4141 0.060 Uiso 1 1 calc R . . . .
N3 N 0.3122(6) 0.6083(10) 0.5258(5) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.2764 0.5341 0.5167 0.063 Uiso 1 1 calc R . . . .
H3B H 0.3566 0.5676 0.5589 0.063 Uiso 1 1 calc R . . . .
N4 N 0.4173(5) 0.6760(10) 0.4924(4) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.4360 0.6109 0.5316 0.055 Uiso 1 1 calc R . . . .
H4B H 0.4375 0.6464 0.4633 0.055 Uiso 1 1 calc R . . . .
N5 N 0.3198(4) 0.4453(8) 0.4207(4) 0.0314(18) Uani 1 1 d . . . . .
H5A H 0.3599 0.3981 0.4574 0.038 Uiso 1 1 calc R . . . .
H5B H 0.2781 0.3954 0.4163 0.038 Uiso 1 1 calc R . . . .
N102 N -0.1048(5) 0.3072(11) 0.2241(4) 0.053(2) Uani 1 1 d . . . . .
H10D H -0.1485 0.3610 0.2077 0.063 Uiso 1 1 calc R . . . .
H10E H -0.0777 0.3514 0.2041 0.063 Uiso 1 1 calc R . . . .
N101 N -0.0352(5) 0.1104(9) 0.3212(5) 0.052(2) Uani 1 1 d . . . . .
N103 N 0.0343(4) 0.3558(9) 0.3201(5) 0.041(2) Uani 1 1 d . . . . .
H10F H 0.0299 0.4423 0.2925 0.049 Uiso 1 1 calc R . . . .
H10G H 0.0714 0.3740 0.3655 0.049 Uiso 1 1 calc R . . . .
N104 N -0.0057(4) 0.3033(10) 0.4210(4) 0.043(2) Uani 1 1 d . . . . .
H10H H 0.0357 0.3654 0.4399 0.052 Uiso 1 1 calc R . . . .
H10I H -0.0364 0.3370 0.4390 0.052 Uiso 1 1 calc R . . . .
N105 N -0.0763(4) 0.5307(8) 0.3220(4) 0.0314(18) Uani 1 1 d . . . . .
H10J H -0.0396 0.5795 0.3612 0.038 Uiso 1 1 calc R . . . .
H10K H -0.0791 0.5776 0.2816 0.038 Uiso 1 1 calc R . . . .
O103 O -0.2150(5) 0.4968(13) 0.2078(4) 0.085(3) Uani 1 1 d . . . . .
H103 H -0.2452 0.5270 0.1711 0.128 Uiso 1 1 calc GR . . . .
C1 C 0.2529(7) 0.9238(14) 0.4005(7) 0.064(4) Uani 1 1 d . . . . .
H1A H 0.2664 0.9356 0.3649 0.077 Uiso 1 1 calc R . . . .
H1B H 0.2405 1.0208 0.4106 0.077 Uiso 1 1 calc R . . . .
C2 C 0.1922(7) 0.8231(15) 0.3772(8) 0.076(4) Uani 1 1 d . . . . .
H2C H 0.1621 0.8378 0.3291 0.092 Uiso 1 1 calc R . . . .
H2D H 0.1655 0.8462 0.4010 0.092 Uiso 1 1 calc R . . . .
C3 C 0.3029(9) 0.8753(16) 0.5246(7) 0.079(4) Uani 1 1 d . . . . .
H3C H 0.3425 0.9290 0.5588 0.094 Uiso 1 1 calc R . . . .
H3D H 0.2614 0.9342 0.5138 0.094 Uiso 1 1 calc R . . . .
C4 C 0.2966(8) 0.7400(15) 0.5527(7) 0.069(4) Uani 1 1 d . . . . .
H4C H 0.2492 0.7319 0.5463 0.083 Uiso 1 1 calc R . . . .
H4D H 0.3275 0.7429 0.6011 0.083 Uiso 1 1 calc R . . . .
C5 C 0.3786(7) 0.9301(12) 0.4712(7) 0.063(4) Uani 1 1 d . . . . .
H5C H 0.3847 1.0269 0.4923 0.076 Uiso 1 1 calc R . . . .
H5D H 0.3776 0.9430 0.4275 0.076 Uiso 1 1 calc R . . . .
C6 C 0.4378(7) 0.8308(14) 0.5149(7) 0.067(4) Uani 1 1 d . . . . .
H6A H 0.4793 0.8571 0.5110 0.081 Uiso 1 1 calc R . . . .
H6B H 0.4482 0.8415 0.5620 0.081 Uiso 1 1 calc R . . . .
C7 C 0.3318(5) 0.5816(11) 0.3323(5) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.3244(5) 0.4273(11) 0.3568(5) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.2569(6) 0.3644(13) 0.3017(5) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.2616 0.3443 0.2608 0.057 Uiso 1 1 calc R . . . .
C10 C 0.3855(6) 0.3318(12) 0.3678(5) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.4273 0.3725 0.4039 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.3901 0.3286 0.3270 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.3783 0.2331 0.3796 0.072 Uiso 1 1 calc GR . . . .
C102 C -0.1189(9) 0.1472(19) 0.2041(8) 0.084(5) Uani 1 1 d . . . . .
H10L H -0.1685 0.1336 0.1746 0.101 Uiso 1 1 calc R . . . .
H10M H -0.0942 0.1193 0.1789 0.101 Uiso 1 1 calc R . . . .
C101 C -0.0968(8) 0.0506(16) 0.2632(9) 0.088(5) Uani 1 1 d . . . . .
H10N H -0.1347 0.0409 0.2748 0.106 Uiso 1 1 calc R . . . .
H10O H -0.0863 -0.0474 0.2524 0.106 Uiso 1 1 calc R . . . .
C103 C 0.0322(6) 0.0847(13) 0.3203(7) 0.060(3) Uani 1 1 d . . . . .
H10P H 0.0284 -0.0017 0.2927 0.072 Uiso 1 1 calc R . . . .
H10Q H 0.0688 0.0660 0.3660 0.072 Uiso 1 1 calc R . . . .
C104 C 0.0508(6) 0.2227(13) 0.2909(6) 0.054(3) Uani 1 1 d . . . . .
H10R H 0.1001 0.2217 0.3029 0.065 Uiso 1 1 calc R . . . .
H10S H 0.0239 0.2236 0.2419 0.065 Uiso 1 1 calc R . . . .
C105 C -0.0319(7) 0.0486(14) 0.3844(9) 0.083(5) Uani 1 1 d . . . . .
H10T H -0.0782 0.0451 0.3811 0.100 Uiso 1 1 calc R . . . .
H10U H -0.0130 -0.0514 0.3921 0.100 Uiso 1 1 calc R . . . .
C106 C 0.0141(7) 0.1478(16) 0.4405(7) 0.069(4) Uani 1 1 d . . . . .
H10V H 0.0098 0.1247 0.4809 0.083 Uiso 1 1 calc R . . . .
H10W H 0.0624 0.1326 0.4506 0.083 Uiso 1 1 calc R . . . .
C107 C -0.1700(5) 0.3976(11) 0.3311(5) 0.035(2) Uani 1 1 d . . . . .
C108 C -0.1440(5) 0.5495(10) 0.3234(5) 0.032(2) Uani 1 1 d . . . . .
C110 C -0.1363(6) 0.6531(11) 0.3806(6) 0.046(3) Uani 1 1 d . . . . .
H11A H -0.1026 0.6128 0.4233 0.069 Uiso 1 1 calc GR . . . .
H11B H -0.1806 0.6628 0.3805 0.069 Uiso 1 1 calc GR . . . .
H11C H -0.1209 0.7490 0.3741 0.069 Uiso 1 1 calc GR . . . .
C109 C -0.1989(6) 0.6075(13) 0.2563(6) 0.048(3) Uani 1 1 d . . . . .
H109 H -0.2409 0.6362 0.2598 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.885(7) . ?
Co1 N1 1.941(8) . ?
Co1 N2 1.945(9) . ?
Co1 N3 1.926(8) . ?
Co1 N4 1.941(9) . ?
Co1 N5 1.947(7) . ?
Co2 O101 1.886(6) . ?
Co2 N102 1.950(9) . ?
Co2 N101 1.934(9) . ?
Co2 N103 1.942(8) . ?
Co2 N104 1.947(8) . ?
Co2 N105 1.956(7) . ?
O1 C7 1.299(12) . ?
O1S H1SA 0.8503 . ?
O1S H1SB 0.8499 . ?
O2S H2SA 0.8500 . ?
O2S H2SB 0.8498 . ?
O2 C7 1.229(12) . ?
O3 H3 0.8200 . ?
O3 C9 1.387(14) . ?
O4 H4 0.8200 . ?
O4 C9 1.396(14) . ?
O101 C107 1.268(12) . ?
O102 C107 1.247(12) . ?
O104 H104 0.8200 . ?
O104 C109 1.400(14) . ?
N1 C1 1.475(15) . ?
N1 C3 1.508(14) . ?
N1 C5 1.485(15) . ?
N2 H2A 0.9700 . ?
N2 H2B 0.9700 . ?
N2 C2 1.500(15) . ?
N3 H3A 0.9700 . ?
N3 H3B 0.9700 . ?
N3 C4 1.437(15) . ?
N4 H4A 0.9700 . ?
N4 H4B 0.9700 . ?
N4 C6 1.478(14) . ?
N5 H5A 0.9700 . ?
N5 H5B 0.9700 . ?
N5 C8 1.483(12) . ?
N102 H10D 0.9700 . ?
N102 H10E 0.9700 . ?
N102 C102 1.497(17) . ?
N101 C101 1.460(17) . ?
N101 C103 1.486(14) . ?
N101 C105 1.484(18) . ?
N103 H10F 0.9700 . ?
N103 H10G 0.9700 . ?
N103 C104 1.483(13) . ?
N104 H10H 0.9700 . ?
N104 H10I 0.9700 . ?
N104 C106 1.469(15) . ?
N105 H10J 0.9700 . ?
N105 H10K 0.9700 . ?
N105 C108 1.486(12) . ?
O103 H103 0.8200 . ?
O103 C109 1.390(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.477(19) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.404(18) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C5 C6 1.492(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.527(14) . ?
C8 C9 1.514(14) . ?
C8 C10 1.497(14) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C102 H10L 0.9700 . ?
C102 H10M 0.9700 . ?
C102 C101 1.46(2) . ?
C101 H10N 0.9700 . ?
C101 H10O 0.9700 . ?
C103 H10P 0.9700 . ?
C103 H10Q 0.9700 . ?
C103 C104 1.543(17) . ?
C104 H10R 0.9700 . ?
C104 H10S 0.9700 . ?
C105 H10T 0.9700 . ?
C105 H10U 0.9700 . ?
C105 C106 1.48(2) . ?
C106 H10V 0.9700 . ?
C106 H10W 0.9700 . ?
C107 C108 1.518(13) . ?
C108 C110 1.526(13) . ?
C108 C109 1.505(14) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C109 H109 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 92.1(3) . . ?
O1 Co1 N2 88.5(4) . . ?
O1 Co1 N3 178.4(4) . . ?
O1 Co1 N4 87.0(3) . . ?
O1 Co1 N5 85.5(3) . . ?
N1 Co1 N2 85.8(4) . . ?
N1 Co1 N5 177.5(3) . . ?
N2 Co1 N5 93.2(4) . . ?
N3 Co1 N1 88.4(4) . . ?
N3 Co1 N2 93.1(4) . . ?
N3 Co1 N4 91.5(4) . . ?
N3 Co1 N5 94.0(4) . . ?
N4 Co1 N1 86.1(4) . . ?
N4 Co1 N2 170.6(4) . . ?
N4 Co1 N5 94.7(4) . . ?
O101 Co2 N102 89.6(4) . . ?
O101 Co2 N101 92.2(3) . . ?
O101 Co2 N103 178.5(3) . . ?
O101 Co2 N104 86.4(3) . . ?
O101 Co2 N105 85.2(3) . . ?
N102 Co2 N105 92.4(4) . . ?
N101 Co2 N102 86.3(4) . . ?
N101 Co2 N103 87.4(4) . . ?
N101 Co2 N104 86.3(4) . . ?
N101 Co2 N105 177.1(3) . . ?
N103 Co2 N102 91.9(4) . . ?
N103 Co2 N104 92.1(4) . . ?
N103 Co2 N105 95.3(3) . . ?
N104 Co2 N102 171.5(4) . . ?
N104 Co2 N105 94.8(4) . . ?
C7 O1 Co1 116.1(6) . . ?
H1SA O1S H1SB 109.5 . . ?
H2SA O2S H2SB 109.4 . . ?
C9 O3 H3 109.5 . . ?
C9 O4 H4 109.5 . . ?
C107 O101 Co2 117.0(6) . . ?
C109 O104 H104 109.5 . . ?
C1 N1 Co1 106.0(7) . . ?
C1 N1 C3 113.5(10) . . ?
C1 N1 C5 110.0(9) . . ?
C3 N1 Co1 108.2(7) . . ?
C5 N1 Co1 106.6(7) . . ?
C5 N1 C3 112.1(10) . . ?
Co1 N2 H2A 109.6 . . ?
Co1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C2 N2 Co1 110.3(8) . . ?
C2 N2 H2A 109.6 . . ?
C2 N2 H2B 109.6 . . ?
Co1 N3 H3A 109.6 . . ?
Co1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C4 N3 Co1 110.5(7) . . ?
C4 N3 H3A 109.6 . . ?
C4 N3 H3B 109.6 . . ?
Co1 N4 H4A 109.2 . . ?
Co1 N4 H4B 109.2 . . ?
H4A N4 H4B 107.9 . . ?
C6 N4 Co1 111.8(8) . . ?
C6 N4 H4A 109.2 . . ?
C6 N4 H4B 109.2 . . ?
Co1 N5 H5A 109.1 . . ?
Co1 N5 H5B 109.1 . . ?
H5A N5 H5B 107.9 . . ?
C8 N5 Co1 112.3(6) . . ?
C8 N5 H5A 109.1 . . ?
C8 N5 H5B 109.1 . . ?
Co2 N102 H10D 109.9 . . ?
Co2 N102 H10E 109.9 . . ?
H10D N102 H10E 108.3 . . ?
C102 N102 Co2 109.0(8) . . ?
C102 N102 H10D 109.9 . . ?
C102 N102 H10E 109.9 . . ?
C101 N101 Co2 105.6(8) . . ?
C101 N101 C103 115.3(11) . . ?
C101 N101 C105 108.9(11) . . ?
C103 N101 Co2 111.0(7) . . ?
C105 N101 Co2 105.9(7) . . ?
C105 N101 C103 109.8(10) . . ?
Co2 N103 H10F 110.0 . . ?
Co2 N103 H10G 110.0 . . ?
H10F N103 H10G 108.4 . . ?
C104 N103 Co2 108.5(6) . . ?
C104 N103 H10F 110.0 . . ?
C104 N103 H10G 110.0 . . ?
Co2 N104 H10H 109.7 . . ?
Co2 N104 H10I 109.7 . . ?
H10H N104 H10I 108.2 . . ?
C106 N104 Co2 109.7(8) . . ?
C106 N104 H10H 109.7 . . ?
C106 N104 H10I 109.7 . . ?
Co2 N105 H10J 109.4 . . ?
Co2 N105 H10K 109.4 . . ?
H10J N105 H10K 108.0 . . ?
C108 N105 Co2 111.2(5) . . ?
C108 N105 H10J 109.4 . . ?
C108 N105 H10K 109.4 . . ?
C109 O103 H103 109.5 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.9(10) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 H2C 109.5 . . ?
N2 C2 H2D 109.5 . . ?
C1 C2 N2 110.7(10) . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2C C2 H2D 108.1 . . ?
N1 C3 H3C 108.4 . . ?
N1 C3 H3D 108.4 . . ?
H3C C3 H3D 107.5 . . ?
C4 C3 N1 115.4(11) . . ?
C4 C3 H3C 108.4 . . ?
C4 C3 H3D 108.4 . . ?
N3 C4 H4C 108.3 . . ?
N3 C4 H4D 108.3 . . ?
C3 C4 N3 116.1(10) . . ?
C3 C4 H4C 108.3 . . ?
C3 C4 H4D 108.3 . . ?
H4C C4 H4D 107.4 . . ?
N1 C5 H5C 109.9 . . ?
N1 C5 H5D 109.9 . . ?
N1 C5 C6 109.1(10) . . ?
H5C C5 H5D 108.3 . . ?
C6 C5 H5C 109.9 . . ?
C6 C5 H5D 109.9 . . ?
N4 C6 C5 108.2(10) . . ?
N4 C6 H6A 110.1 . . ?
N4 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O1 C7 C8 117.4(8) . . ?
O2 C7 O1 123.2(10) . . ?
O2 C7 C8 119.3(9) . . ?
N5 C8 C7 108.0(7) . . ?
N5 C8 C9 110.4(8) . . ?
N5 C8 C10 110.7(8) . . ?
C9 C8 C7 105.8(8) . . ?
C10 C8 C7 110.5(9) . . ?
C10 C8 C9 111.2(9) . . ?
O3 C9 O4 111.8(11) . . ?
O3 C9 C8 107.8(9) . . ?
O3 C9 H9 110.2 . . ?
O4 C9 C8 106.6(9) . . ?
O4 C9 H9 110.2 . . ?
C8 C9 H9 110.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N102 C102 H10L 109.3 . . ?
N102 C102 H10M 109.3 . . ?
H10L C102 H10M 108.0 . . ?
C101 C102 N102 111.6(11) . . ?
C101 C102 H10L 109.3 . . ?
C101 C102 H10M 109.3 . . ?
N101 C101 C102 111.1(12) . . ?
N101 C101 H10N 109.4 . . ?
N101 C101 H10O 109.4 . . ?
C102 C101 H10N 109.4 . . ?
C102 C101 H10O 109.4 . . ?
H10N C101 H10O 108.0 . . ?
N101 C103 H10P 109.8 . . ?
N101 C103 H10Q 109.8 . . ?
N101 C103 C104 109.4(9) . . ?
H10P C103 H10Q 108.3 . . ?
C104 C103 H10P 109.8 . . ?
C104 C103 H10Q 109.8 . . ?
N103 C104 C103 107.5(8) . . ?
N103 C104 H10R 110.2 . . ?
N103 C104 H10S 110.2 . . ?
C103 C104 H10R 110.2 . . ?
C103 C104 H10S 110.2 . . ?
H10R C104 H10S 108.5 . . ?
N101 C105 H10T 110.3 . . ?
N101 C105 H10U 110.3 . . ?
H10T C105 H10U 108.6 . . ?
C106 C105 N101 107.0(10) . . ?
C106 C105 H10T 110.3 . . ?
C106 C105 H10U 110.3 . . ?
N104 C106 C105 109.6(10) . . ?
N104 C106 H10V 109.7 . . ?
N104 C106 H10W 109.7 . . ?
C105 C106 H10V 109.7 . . ?
C105 C106 H10W 109.7 . . ?
H10V C106 H10W 108.2 . . ?
O101 C107 C108 117.6(8) . . ?
O102 C107 O101 123.9(9) . . ?
O102 C107 C108 118.5(9) . . ?
N105 C108 C107 108.6(7) . . ?
N105 C108 C110 111.2(8) . . ?
N105 C108 C109 110.5(8) . . ?
C107 C108 C110 111.0(8) . . ?
C109 C108 C107 105.1(8) . . ?
C109 C108 C110 110.3(9) . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O104 C109 C108 106.8(9) . . ?
O104 C109 H109 110.2 . . ?
O103 C109 O104 110.8(11) . . ?
O103 C109 C108 108.7(9) . . ?
O103 C109 H109 110.2 . . ?
C108 C109 H109 110.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1SA I2 0.85 2.77 3.593(8) 162.1 3_666
O1S H1SB I3 0.85 2.67 3.507(9) 169.9 3_676
O2S H2SA I4 0.85 2.81 3.652(9) 168.9 .
O2S H2SB I1 0.85 2.89 3.736(10) 173.1 1_565
O3 H3 O1S 0.82 1.82 2.631(12) 169.7 2_545
O4 H4 O2 0.82 1.80 2.598(11) 162.5 2_545
O104 H104 O101 0.82 3.16 3.751(11) 131.3 2_455
O104 H104 O102 0.82 1.80 2.599(11) 164.0 2_455
N2 H2A O3 0.97 1.88 2.799(13) 156.3 .
N3 H3A I1 0.97 2.71 3.644(10) 162.8 .
N4 H4A I2 0.97 2.78 3.636(9) 147.3 .
N4 H4B I2 0.97 2.82 3.699(9) 150.3 3_666
N5 H5A I2 0.97 2.67 3.609(8) 163.1 .
N5 H5B I1 0.97 2.85 3.709(8) 148.3 .
N102 H10D O103 0.97 1.89 2.814(14) 158.8 .
N103 H10F I3 0.97 2.65 3.605(9) 168.3 4_575
N103 H10G I1 0.97 2.91 3.778(9) 149.4 .
N104 H10H I4 0.97 2.96 3.783(8) 142.8 .
N104 H10I I4 0.97 2.79 3.661(9) 150.3 3_566
N105 H10J I4 0.97 2.71 3.665(8) 167.1 .
N105 H10K I3 0.97 2.77 3.628(8) 147.5 4_575
O103 H103 O2S 0.82 1.92 2.697(11) 159.2 4_575

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 O1 C7 O2 -175.3(8) . . . . ?
Co1 O1 C7 C8 8.6(11) . . . . ?
Co1 N1 C1 C2 44.9(11) . . . . ?
Co1 N1 C3 C4 -2.7(17) . . . . ?
Co1 N1 C5 C6 -44.2(11) . . . . ?
Co1 N2 C2 C1 7.8(14) . . . . ?
Co1 N3 C4 C3 -13.4(17) . . . . ?
Co1 N4 C6 C5 -22.1(13) . . . . ?
Co1 N5 C8 C7 5.0(9) . . . . ?
Co1 N5 C8 C9 -110.2(8) . . . . ?
Co1 N5 C8 C10 126.1(7) . . . . ?
Co2 O101 C107 O102 -174.2(7) . . . . ?
Co2 O101 C107 C108 6.4(11) . . . . ?
Co2 N102 C102 C101 6.0(15) . . . . ?
Co2 N101 C101 C102 44.0(14) . . . . ?
Co2 N101 C103 C104 -23.8(12) . . . . ?
Co2 N101 C105 C106 -47.4(10) . . . . ?
Co2 N103 C104 C103 -40.4(11) . . . . ?
Co2 N104 C106 C105 -23.9(12) . . . . ?
Co2 N105 C108 C107 5.0(9) . . . . ?
Co2 N105 C108 C110 127.3(7) . . . . ?
Co2 N105 C108 C109 -109.9(8) . . . . ?
O1 C7 C8 N5 -8.8(12) . . . . ?
O1 C7 C8 C9 109.4(10) . . . . ?
O1 C7 C8 C10 -130.0(9) . . . . ?
O2 C7 C8 N5 175.0(9) . . . . ?
O2 C7 C8 C9 -66.8(12) . . . . ?
O2 C7 C8 C10 53.7(12) . . . . ?
O101 C107 C108 N105 -7.4(11) . . . . ?
O101 C107 C108 C110 -130.0(9) . . . . ?
O101 C107 C108 C109 110.8(10) . . . . ?
O102 C107 C108 N105 173.2(8) . . . . ?
O102 C107 C108 C110 50.6(12) . . . . ?
O102 C107 C108 C109 -68.6(11) . . . . ?
N1 Co1 O1 C7 176.6(7) . . . . ?
N1 C1 C2 N2 -34.7(15) . . . . ?
N1 C3 C4 N3 11(2) . . . . ?
N1 C5 C6 N4 43.3(14) . . . . ?
N2 Co1 O1 C7 -97.7(7) . . . . ?
N4 Co1 O1 C7 90.6(7) . . . . ?
N5 Co1 O1 C7 -4.3(7) . . . . ?
N5 C8 C9 O3 64.8(11) . . . . ?
N5 C8 C9 O4 -55.3(11) . . . . ?
N102 Co2 O101 C107 -95.0(7) . . . . ?
N102 C102 C101 N101 -33.2(18) . . . . ?
N101 Co2 O101 C107 178.7(7) . . . . ?
N101 C103 C104 N103 41.9(13) . . . . ?
N101 C105 C106 N104 47.0(13) . . . . ?
N104 Co2 O101 C107 92.5(7) . . . . ?
N105 Co2 O101 C107 -2.6(7) . . . . ?
N105 C108 C109 O104 -50.4(11) . . . . ?
N105 C108 C109 O103 69.1(11) . . . . ?
C1 N1 C3 C4 114.6(15) . . . . ?
C1 N1 C5 C6 -158.7(10) . . . . ?
C3 N1 C1 C2 -73.7(13) . . . . ?
C3 N1 C5 C6 74.0(12) . . . . ?
C5 N1 C1 C2 159.8(10) . . . . ?
C5 N1 C3 C4 -120.0(14) . . . . ?
C7 C8 C9 O3 -51.7(11) . . . . ?
C7 C8 C9 O4 -171.9(9) . . . . ?
C10 C8 C9 O3 -171.8(10) . . . . ?
C10 C8 C9 O4 68.1(11) . . . . ?
C101 N101 C103 C104 96.1(13) . . . . ?
C101 N101 C105 C106 -160.5(10) . . . . ?
C103 N101 C101 C102 -78.9(14) . . . . ?
C103 N101 C105 C106 72.4(12) . . . . ?
C105 N101 C101 C102 157.2(12) . . . . ?
C105 N101 C103 C104 -140.5(11) . . . . ?
C107 C108 C109 O104 -167.4(9) . . . . ?
C107 C108 C109 O103 -47.9(11) . . . . ?
C110 C108 C109 O104 72.9(11) . . . . ?
C110 C108 C109 O103 -167.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_D8V958_0m-1
_database_code_depnum_ccdc_archive 'CCDC 1411925'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_audit_creation_date             2015-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_chemical_formula_moiety         'C12 H28 Co N5 O4, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C12 H32 Cl2 Co N5 O6'
_chemical_formula_weight         472.26
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   9.6314(6)
_cell_length_b                   13.5664(6)
_cell_length_c                   14.7998(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1933.79(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7952
_cell_measurement_temperature    122.4
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      29.435
_exptl_absorpt_coefficient_mu    1.203
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.6220
_exptl_crystal_description       prism
_exptl_crystal_F_000             994.9990
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.098
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14308
_diffrn_reflns_theta_full        27.1011
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      122.4
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                3991
_reflns_number_total             4259
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6303
_refine_diff_density_min         -0.3700
_refine_diff_density_rms         0.0745
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.010(13)
_refine_ls_d_res_high            0.7801
_refine_ls_d_res_low             10.0006
_refine_ls_goodness_of_fit_ref   1.0134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.0129
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          
'To obtain OH distances within the usual ranges, OH distances at O3 and O4 were restrained to 0.84(2) Å using the DFIX command. Likewise, OH distances at O5 were restrained to 0.87(2) Å.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5c
 0.87 with sigma of 0.02
 O5-H5d
 0.87 with sigma of 0.02
 H3-O3
 0.84 with sigma of 0.02
 O4-H4
 0.84 with sigma of 0.02
3.a Free rotating group:
 O6(H6c,H6d)
3.b Ternary CH refined with riding coordinates:
 C9(H9)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C5(H5a,H5b), C1(H1a,H1b), C2(H2c,H2d), C3(H3c,H3d), C4(H4c,H4d),
 C12(H12a,H12b), C11(H11a,H11b), C10(H10a,H10b)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Co1 Co 0.08324(3) 0.50817(2) 0.55347(2) 0.01015(8) Uani 1.000000 .
Cl1 Cl 0.26826(7) 0.74822(5) 0.70657(4) 0.02607(15) Uani 1.000000 .
Cl2 Cl 0.27705(7) 0.62623(4) 0.34088(4) 0.01899(13) Uani 1.000000 .
O5 O 0.5918(2) 0.67465(15) 0.70597(17) 0.0340(5) Uani 1.000000 D
N5 N 0.2798(2) 0.47562(14) 0.53076(14) 0.0127(4) Uani 1.000000 .
O6 O 0.5870(3) 0.6084(2) 0.39923(18) 0.0460(6) Uani 1.000000 .
H6c H 0.635(3) 0.652(2) 0.370(3) 0.0690(9) Uiso 1.000000 G
H6d H 0.5005(12) 0.612(3) 0.383(3) 0.0690(9) Uiso 1.000000 G
O1 O 0.06111(16) 0.37261(12) 0.58299(11) 0.0144(3) Uani 1.000000 .
O2 O 0.17353(18) 0.23069(13) 0.60213(14) 0.0216(4) Uani 1.000000 .
O4 O 0.4367(2) 0.37321(14) 0.40837(14) 0.0258(4) Uani 1.000000 D
N4 N 0.0989(2) 0.53314(16) 0.68425(14) 0.0147(4) Uani 1.000000 .
N1 N -0.1150(2) 0.53543(14) 0.56725(14) 0.0132(4) Uani 1.000000 .
N2 N 0.0357(2) 0.47629(16) 0.42742(14) 0.0146(4) Uani 1.000000 .
N3 N 0.1050(2) 0.64681(15) 0.52467(15) 0.0137(4) Uani 1.000000 .
O3 O 0.2155(2) 0.30968(15) 0.40575(14) 0.0273(4) Uani 1.000000 D
C6 C -0.0411(3) 0.5582(2) 0.72271(18) 0.0203(6) Uani 1.000000 .
H6a H -0.0490(3) 0.5324(2) 0.78511(18) 0.0244(7) Uiso 1.000000 R
H6b H -0.0535(3) 0.6306(2) 0.72447(18) 0.0244(7) Uiso 1.000000 R
C5 C -0.1506(2) 0.5119(2) 0.66333(16) 0.0172(5) Uani 1.000000 .
H5a H -0.2433(2) 0.5387(2) 0.67858(16) 0.0206(6) Uiso 1.000000 R
H5b H -0.1525(2) 0.4396(2) 0.67246(16) 0.0206(6) Uiso 1.000000 R
C1 C -0.1883(3) 0.46872(18) 0.50272(18) 0.0168(5) Uani 1.000000 .
H1a H -0.1846(3) 0.39994(18) 0.52497(18) 0.0201(6) Uiso 1.000000 R
H1b H -0.2870(3) 0.48838(18) 0.49737(18) 0.0201(6) Uiso 1.000000 R
C2 C -0.1180(2) 0.47594(19) 0.41177(17) 0.0186(5) Uani 1.000000 .
H2c H -0.1466(2) 0.53725(19) 0.38065(17) 0.0223(6) Uiso 1.000000 R
H2d H -0.1444(2) 0.41911(19) 0.37349(17) 0.0223(6) Uiso 1.000000 R
C3 C -0.1439(3) 0.64260(17) 0.54740(18) 0.0167(5) Uani 1.000000 .
H3c H -0.2330(3) 0.64853(17) 0.51456(18) 0.0200(6) Uiso 1.000000 R
H3d H -0.1523(3) 0.67942(17) 0.60489(18) 0.0200(6) Uiso 1.000000 R
C4 C -0.0287(3) 0.68678(18) 0.49107(18) 0.0174(5) Uani 1.000000 .
H4c H -0.0295(3) 0.75950(18) 0.49655(18) 0.0209(6) Uiso 1.000000 R
H4d H -0.0415(3) 0.66930(18) 0.42667(18) 0.0209(6) Uiso 1.000000 R
C12 C 0.3925(2) 0.52936(18) 0.58071(17) 0.0172(5) Uani 1.000000 .
H12a H 0.4721(2) 0.54323(18) 0.54033(17) 0.0206(6) Uiso 1.000000 R
H12b H 0.3574(2) 0.59242(18) 0.60543(17) 0.0206(6) Uiso 1.000000 R
C11 C 0.4348(3) 0.4603(2) 0.65605(19) 0.0234(6) Uani 1.000000 .
H11a H 0.5301(3) 0.4748(2) 0.67731(19) 0.0281(7) Uiso 1.000000 R
H11b H 0.3699(3) 0.4649(2) 0.70775(19) 0.0281(7) Uiso 1.000000 R
C10 C 0.4271(3) 0.35957(19) 0.61147(19) 0.0237(6) Uani 1.000000 .
H10a H 0.5143(3) 0.34475(19) 0.57874(19) 0.0284(7) Uiso 1.000000 R
H10b H 0.4109(3) 0.30745(19) 0.65708(19) 0.0284(7) Uiso 1.000000 R
C8 C 0.3042(2) 0.36634(17) 0.54544(18) 0.0158(5) Uani 1.000000 .
C7 C 0.1712(3) 0.31806(18) 0.58085(17) 0.0157(5) Uani 1.000000 .
C9 C 0.3396(3) 0.31651(19) 0.4549(2) 0.0213(5) Uani 1.000000 .
H9 H 0.3779(3) 0.24908(19) 0.4660(2) 0.0256(7) Uiso 1.000000 R
H5c H 0.641(4) 0.726(2) 0.699(3) 0.066(15) Uiso 1.000000 D
H5d H 0.510(2) 0.697(3) 0.713(3) 0.053(12) Uiso 1.000000 D
H2a H 0.075(3) 0.517(2) 0.389(2) 0.020(7) Uiso 1.000000 .
H3a H 0.166(4) 0.656(2) 0.487(2) 0.022(8) Uiso 1.000000 .
H4a H 0.124(3) 0.479(2) 0.7065(19) 0.013(7) Uiso 1.000000 .
H4b H 0.155(3) 0.576(2) 0.701(2) 0.016(7) Uiso 1.000000 .
H2b H 0.070(3) 0.424(2) 0.417(2) 0.020(8) Uiso 1.000000 .
H3b H 0.142(4) 0.678(2) 0.569(2) 0.031(9) Uiso 1.000000 .
H3 H 0.218(5) 0.293(3) 0.3477(14) 0.064(14) Uiso 1.000000 D
H4 H 0.510(3) 0.343(3) 0.397(3) 0.050(12) Uiso 1.000000 D
H5 H 0.288(3) 0.490(2) 0.4788(19) 0.011(7) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.973(2) . ?
Co1 O1 1.9022(16) . ?
Co1 N4 1.971(2) . ?
Co1 N1 1.9556(19) . ?
Co1 N2 1.969(2) . ?
Co1 N3 1.940(2) . ?
O5 H5c 0.851(18) . ?
O5 H5d 0.848(18) . ?
N5 C12 1.502(3) . ?
N5 C8 1.517(3) . ?
N5 H5 0.80(3) . ?
O6 H6c 0.8700 . ?
O6 H6d 0.8700 . ?
O1 C7 1.293(3) . ?
O2 C7 1.227(3) . ?
O4 C9 1.392(3) . ?
O4 H4 0.832(18) . ?
N4 C6 1.502(3) . ?
N4 H4a 0.84(3) . ?
N4 H4b 0.83(3) . ?
N1 C5 1.497(3) . ?
N1 C1 1.493(3) . ?
N1 C3 1.509(3) . ?
N2 C2 1.499(3) . ?
N2 H2a 0.88(3) . ?
N2 H2b 0.80(3) . ?
N3 C4 1.483(3) . ?
N3 H3a 0.82(3) . ?
N3 H3b 0.85(4) . ?
O3 C9 1.402(3) . ?
O3 H3 0.889(18) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C5 1.510(4) . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.510(4) . ?
C2 H2c 0.9900 . ?
C2 H2d 0.9900 . ?
C3 H3c 0.9900 . ?
C3 H3d 0.9900 . ?
C3 C4 1.512(4) . ?
C4 H4c 0.9900 . ?
C4 H4d 0.9900 . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C11 1.512(4) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C10 1.520(4) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C8 1.538(4) . ?
C8 C7 1.531(3) . ?
C8 C9 1.540(4) . ?
C9 H9 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N5 86.00(8) . . ?
N4 Co1 N5 97.61(9) . . ?
N4 Co1 O1 87.09(8) . . ?
N1 Co1 N5 175.62(9) . . ?
N1 Co1 O1 92.84(7) . . ?
N1 Co1 N4 86.54(9) . . ?
N2 Co1 N5 90.71(9) . . ?
N2 Co1 O1 88.81(8) . . ?
N2 Co1 N4 170.44(9) . . ?
N2 Co1 N1 85.04(9) . . ?
N3 Co1 N5 94.35(9) . . ?
N3 Co1 O1 179.36(9) . . ?
N3 Co1 N4 92.34(9) . . ?
N3 Co1 N1 86.85(9) . . ?
N3 Co1 N2 91.71(9) . . ?
H5d O5 H5c 104(4) . . ?
C12 N5 Co1 120.06(15) . . ?
C8 N5 Co1 110.06(14) . . ?
C8 N5 C12 106.98(18) . . ?
H5 N5 Co1 102(2) . . ?
H5 N5 C12 106(2) . . ?
H5 N5 C8 111(2) . . ?
H6d O6 H6c 109.5 . . ?
C7 O1 Co1 117.11(15) . . ?
H4 O4 C9 113(3) . . ?
C6 N4 Co1 110.03(16) . . ?
H4a N4 Co1 105.0(19) . . ?
H4a N4 C6 108(2) . . ?
H4b N4 Co1 118(2) . . ?
H4b N4 C6 108(2) . . ?
H4b N4 H4a 108(3) . . ?
C5 N1 Co1 106.41(14) . . ?
C1 N1 Co1 106.28(14) . . ?
C1 N1 C5 111.71(19) . . ?
C3 N1 Co1 109.99(14) . . ?
C3 N1 C5 110.37(19) . . ?
C3 N1 C1 111.86(19) . . ?
C2 N2 Co1 112.13(16) . . ?
H2a N2 Co1 112.3(19) . . ?
H2a N2 C2 109(2) . . ?
H2b N2 Co1 107(2) . . ?
H2b N2 C2 112(2) . . ?
H2b N2 H2a 105(3) . . ?
C4 N3 Co1 109.54(16) . . ?
H3a N3 Co1 112(2) . . ?
H3a N3 C4 110(2) . . ?
H3b N3 Co1 111(2) . . ?
H3b N3 C4 116(2) . . ?
H3b N3 H3a 98(3) . . ?
H3 O3 C9 119(3) . . ?
H6a C6 N4 110.05(13) . . ?
H6b C6 N4 110.05(14) . . ?
H6b C6 H6a 108.4 . . ?
C5 C6 N4 108.2(2) . . ?
C5 C6 H6a 110.05(14) . . ?
C5 C6 H6b 110.05(15) . . ?
C6 C5 N1 107.7(2) . . ?
H5a C5 N1 110.17(12) . . ?
H5a C5 C6 110.17(14) . . ?
H5b C5 N1 110.17(13) . . ?
H5b C5 C6 110.17(15) . . ?
H5b C5 H5a 108.5 . . ?
H1a C1 N1 109.98(13) . . ?
H1b C1 N1 109.98(12) . . ?
H1b C1 H1a 108.4 . . ?
C2 C1 N1 108.58(19) . . ?
C2 C1 H1a 109.98(14) . . ?
C2 C1 H1b 109.98(13) . . ?
C1 C2 N2 107.8(2) . . ?
H2c C2 N2 110.15(14) . . ?
H2c C2 C1 110.15(14) . . ?
H2d C2 N2 110.15(13) . . ?
H2d C2 C1 110.15(13) . . ?
H2d C2 H2c 108.5 . . ?
H3c C3 N1 109.50(12) . . ?
H3d C3 N1 109.50(13) . . ?
H3d C3 H3c 108.1 . . ?
C4 C3 N1 110.74(19) . . ?
C4 C3 H3c 109.50(14) . . ?
C4 C3 H3d 109.50(14) . . ?
C3 C4 N3 107.9(2) . . ?
H4c C4 N3 110.12(13) . . ?
H4c C4 C3 110.12(13) . . ?
H4d C4 N3 110.12(14) . . ?
H4d C4 C3 110.12(14) . . ?
H4d C4 H4c 108.4 . . ?
H12a C12 N5 110.77(12) . . ?
H12b C12 N5 110.77(12) . . ?
H12b C12 H12a 108.8 . . ?
C11 C12 N5 104.89(19) . . ?
C11 C12 H12a 110.77(14) . . ?
C11 C12 H12b 110.77(15) . . ?
H11a C11 C12 111.18(13) . . ?
H11b C11 C12 111.18(14) . . ?
H11b C11 H11a 109.1 . . ?
C10 C11 C12 102.9(2) . . ?
C10 C11 H11a 111.18(14) . . ?
C10 C11 H11b 111.18(15) . . ?
H10a C10 C11 110.74(15) . . ?
H10b C10 C11 110.74(14) . . ?
H10b C10 H10a 108.8 . . ?
C8 C10 C11 105.0(2) . . ?
C8 C10 H10a 110.74(14) . . ?
C8 C10 H10b 110.74(13) . . ?
C10 C8 N5 105.58(19) . . ?
C7 C8 N5 109.74(19) . . ?
C7 C8 C10 113.6(2) . . ?
C9 C8 N5 109.8(2) . . ?
C9 C8 C10 110.9(2) . . ?
C9 C8 C7 107.2(2) . . ?
O2 C7 O1 124.2(2) . . ?
C8 C7 O1 116.7(2) . . ?
C8 C7 O2 119.1(2) . . ?
O3 C9 O4 110.7(2) . . ?
C8 C9 O4 109.6(2) . . ?
C8 C9 O3 106.9(2) . . ?
H9 C9 O4 109.85(13) . . ?
H9 C9 O3 109.85(13) . . ?
H9 C9 C8 109.85(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O5 H5c 1 0.8700 0.0200 0.0190
O5 H5d 1 0.8700 0.0200 0.0224
O4 H4 1 0.8400 0.0200 0.0076
H3 O3 1 0.8400 0.0200 -0.0488

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v990_0m-a
_database_code_depnum_ccdc_archive 'CCDC 1411926'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_date             2015-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H28 Co N5 O3, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C12 H32 Cl2 Co N5 O5'
_chemical_formula_weight         456.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.9450(3)
_cell_length_b                   12.4236(4)
_cell_length_c                   17.4130(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1935.09(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    122.4
_cell_measurement_theta_max      30.332
_cell_measurement_theta_min      2.560
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      122.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4854
_reflns_number_total             5425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.043
_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)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0585
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5C,H5D), O4(H4E,H4F)
2.b Ternary CH refined with riding coordinates:
 N5(H5)
2.c Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N2(H2A,H2B), N3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2C,H2D), C3(H3C,H3D), C4(H4C,H4D), C12(H12A,H12B), C11(H11A,H11B),
 C10(H10A,H10B), C9(H9A,H9B)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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 0.22858(3) 0.50532(2) 0.59829(2) 0.00790(7) Uani 1 1 d . . . . .
Cl1 Cl 0.12583(7) 0.64366(5) 0.30629(3) 0.01869(13) Uani 1 1 d . . . . .
Cl2 Cl 0.85565(6) 0.34056(5) 0.60295(3) 0.01539(12) Uani 1 1 d . . . . .
O2 O 0.16067(18) 0.81573(13) 0.57411(9) 0.0139(3) Uani 1 1 d . . . . .
O5 O 0.8210(3) 0.5055(2) 0.34540(15) 0.0533(7) Uani 1 1 d . . . . .
H5C H 0.9007 0.5412 0.3379 0.080 Uiso 1 1 d G . . . .
H5D H 0.7547 0.5463 0.3648 0.080 Uiso 1 1 d G . . . .
O1 O 0.24991(17) 0.64937(13) 0.56230(8) 0.0114(3) Uani 1 1 d . . . . .
O3 O -0.1050(2) 0.62765(15) 0.51511(9) 0.0188(4) Uani 1 1 d . . . . .
H3 H -0.1711 0.6461 0.4835 0.028 Uiso 1 1 calc GR . . . .
O4 O 0.6328(2) 0.22977(17) 0.72339(12) 0.0293(5) Uani 1 1 d . . . . .
H4E H 0.5714 0.2740 0.7459 0.044 Uiso 1 1 d G . . . .
H4F H 0.6962 0.2661 0.6958 0.044 Uiso 1 1 d G . . . .
N4 N 0.3669(2) 0.54404(16) 0.68091(11) 0.0115(4) Uani 1 1 d . . . . .
H4A H 0.3442 0.6178 0.6991 0.014 Uiso 1 1 calc R . . . .
H4B H 0.3532 0.4940 0.7246 0.014 Uiso 1 1 calc R . . . .
N1 N 0.4052(2) 0.45846(16) 0.54242(11) 0.0112(4) Uani 1 1 d . . . . .
N2 N 0.1160(2) 0.46981(16) 0.50438(10) 0.0121(4) Uani 1 1 d . . . . .
H2A H 0.0403 0.4141 0.5163 0.015 Uiso 1 1 calc R . . . .
H2B H 0.0627 0.5348 0.4860 0.015 Uiso 1 1 calc R . . . .
N3 N 0.2100(2) 0.35925(16) 0.63702(10) 0.0105(4) Uani 1 1 d . . . . .
H3A H 0.2465 0.3560 0.6906 0.013 Uiso 1 1 calc R . . . .
H3B H 0.1035 0.3374 0.6367 0.013 Uiso 1 1 calc R . . . .
N5 N 0.0449(2) 0.55671(15) 0.64965(10) 0.0093(4) Uani 1 1 d . . . . .
H5 H -0.0398 0.5167 0.6254 0.011 Uiso 1 1 calc R . . . .
C6 C 0.5258(3) 0.5391(2) 0.65385(14) 0.0172(5) Uani 1 1 d . . . . .
H6A H 0.5763 0.4762 0.6772 0.021 Uiso 1 1 calc R . . . .
H6B H 0.5796 0.6048 0.6703 0.021 Uiso 1 1 calc R . . . .
C5 C 0.5308(3) 0.5299(2) 0.56723(14) 0.0157(5) Uani 1 1 d . . . . .
H5A H 0.5200 0.6020 0.5436 0.019 Uiso 1 1 calc R . . . .
H5B H 0.6277 0.4990 0.5508 0.019 Uiso 1 1 calc R . . . .
C1 C 0.3719(3) 0.4730(2) 0.45883(13) 0.0164(5) Uani 1 1 d . . . . .
H1A H 0.4467 0.4340 0.4275 0.020 Uiso 1 1 calc R . . . .
H1B H 0.3766 0.5503 0.4452 0.020 Uiso 1 1 calc R . . . .
C2 C 0.2172(3) 0.4296(2) 0.44264(12) 0.0155(5) Uani 1 1 d . . . . .
H2C H 0.1820 0.4548 0.3918 0.019 Uiso 1 1 calc R . . . .
H2D H 0.2187 0.3499 0.4425 0.019 Uiso 1 1 calc R . . . .
C3 C 0.4378(3) 0.3428(2) 0.56227(13) 0.0144(5) Uani 1 1 d . . . . .
H3C H 0.5135 0.3402 0.6037 0.017 Uiso 1 1 calc R . . . .
H3D H 0.4800 0.3060 0.5167 0.017 Uiso 1 1 calc R . . . .
C4 C 0.2987(3) 0.28414(18) 0.58816(13) 0.0129(5) Uani 1 1 d . . . . .
H4C H 0.2391 0.2615 0.5431 0.016 Uiso 1 1 calc R . . . .
H4D H 0.3262 0.2192 0.6179 0.016 Uiso 1 1 calc R . . . .
C12 C 0.0272(3) 0.5425(2) 0.73486(13) 0.0134(5) Uani 1 1 d . . . . .
H12A H 0.1260 0.5398 0.7605 0.016 Uiso 1 1 calc R . . . .
H12B H -0.0279 0.4753 0.7466 0.016 Uiso 1 1 calc R . . . .
C11 C -0.0612(3) 0.6407(2) 0.76109(13) 0.0140(5) Uani 1 1 d . . . . .
H11A H -0.0426 0.6566 0.8160 0.017 Uiso 1 1 calc R . . . .
H11B H -0.1698 0.6303 0.7530 0.017 Uiso 1 1 calc R . . . .
C10 C -0.0004(3) 0.7300(2) 0.70969(12) 0.0121(5) Uani 1 1 d . . . . .
H10A H 0.0961 0.7576 0.7294 0.015 Uiso 1 1 calc R . . . .
H10B H -0.0721 0.7905 0.7060 0.015 Uiso 1 1 calc R . . . .
C8 C 0.0200(2) 0.67436(18) 0.63122(12) 0.0088(4) Uani 1 1 d . . . . .
C7 C 0.1524(2) 0.71801(18) 0.58652(11) 0.0099(4) Uani 1 1 d . . . . .
C9 C -0.1206(3) 0.68888(19) 0.58314(12) 0.0116(5) Uani 1 1 d . . . . .
H9A H -0.2092 0.6642 0.6123 0.014 Uiso 1 1 calc R . . . .
H9B H -0.1344 0.7659 0.5703 0.014 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9058(16) . ?
Co1 N4 1.9573(19) . ?
Co1 N1 1.9445(19) . ?
Co1 N2 1.9707(19) . ?
Co1 N3 1.943(2) . ?
Co1 N5 1.9765(19) . ?
O2 C7 1.235(3) . ?
O5 H5C 0.8498 . ?
O5 H5D 0.8503 . ?
O1 C7 1.290(3) . ?
O3 H3 0.8400 . ?
O3 C9 1.415(3) . ?
O4 H4E 0.8699 . ?
O4 H4F 0.8697 . ?
N4 H4A 0.9900 . ?
N4 H4B 0.9900 . ?
N4 C6 1.499(3) . ?
N1 C5 1.496(3) . ?
N1 C1 1.497(3) . ?
N1 C3 1.507(3) . ?
N2 H2A 0.9900 . ?
N2 H2B 0.9900 . ?
N2 C2 1.492(3) . ?
N3 H3A 0.9900 . ?
N3 H3B 0.9900 . ?
N3 C4 1.491(3) . ?
N5 H5 1.0000 . ?
N5 C12 1.503(3) . ?
N5 C8 1.513(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.513(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(3) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.511(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.525(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.526(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.542(3) . ?
C8 C7 1.517(3) . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 87.00(7) . . ?
O1 Co1 N1 92.02(8) . . ?
O1 Co1 N2 89.34(7) . . ?
O1 Co1 N3 178.63(7) . . ?
O1 Co1 N5 85.91(7) . . ?
N4 Co1 N2 171.11(8) . . ?
N4 Co1 N5 96.50(8) . . ?
N1 Co1 N4 85.86(8) . . ?
N1 Co1 N2 86.17(8) . . ?
N1 Co1 N5 176.76(8) . . ?
N2 Co1 N5 91.31(8) . . ?
N3 Co1 N4 91.64(8) . . ?
N3 Co1 N1 87.92(8) . . ?
N3 Co1 N2 92.01(8) . . ?
N3 Co1 N5 94.21(8) . . ?
H5C O5 H5D 109.5 . . ?
C7 O1 Co1 116.45(14) . . ?
C9 O3 H3 109.5 . . ?
H4E O4 H4F 109.5 . . ?
Co1 N4 H4A 109.4 . . ?
Co1 N4 H4B 109.4 . . ?
H4A N4 H4B 108.0 . . ?
C6 N4 Co1 111.00(14) . . ?
C6 N4 H4A 109.4 . . ?
C6 N4 H4B 109.4 . . ?
C5 N1 Co1 106.75(14) . . ?
C5 N1 C1 111.02(19) . . ?
C5 N1 C3 110.75(18) . . ?
C1 N1 Co1 106.76(14) . . ?
C1 N1 C3 112.15(18) . . ?
C3 N1 Co1 109.17(14) . . ?
Co1 N2 H2A 109.4 . . ?
Co1 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C2 N2 Co1 111.27(14) . . ?
C2 N2 H2A 109.4 . . ?
C2 N2 H2B 109.4 . . ?
Co1 N3 H3A 109.7 . . ?
Co1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C4 N3 Co1 109.92(13) . . ?
C4 N3 H3A 109.7 . . ?
C4 N3 H3B 109.7 . . ?
Co1 N5 H5 106.2 . . ?
C12 N5 Co1 119.76(15) . . ?
C12 N5 H5 106.2 . . ?
C12 N5 C8 107.92(17) . . ?
C8 N5 Co1 109.78(13) . . ?
C8 N5 H5 106.2 . . ?
N4 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
N4 C6 C5 110.1(2) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
N1 C5 C6 108.1(2) . . ?
N1 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.70(19) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 C1 107.55(18) . . ?
N2 C2 H2C 110.2 . . ?
N2 C2 H2D 110.2 . . ?
C1 C2 H2C 110.2 . . ?
C1 C2 H2D 110.2 . . ?
H2C C2 H2D 108.5 . . ?
N1 C3 H3C 109.3 . . ?
N1 C3 H3D 109.3 . . ?
N1 C3 C4 111.62(18) . . ?
H3C C3 H3D 108.0 . . ?
C4 C3 H3C 109.3 . . ?
C4 C3 H3D 109.3 . . ?
N3 C4 C3 107.87(18) . . ?
N3 C4 H4C 110.1 . . ?
N3 C4 H4D 110.1 . . ?
C3 C4 H4C 110.1 . . ?
C3 C4 H4D 110.1 . . ?
H4C C4 H4D 108.4 . . ?
N5 C12 H12A 110.8 . . ?
N5 C12 H12B 110.8 . . ?
N5 C12 C11 104.85(18) . . ?
H12A C12 H12B 108.9 . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C12 C11 C10 102.80(18) . . ?
H11A C11 H11B 109.1 . . ?
C10 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C11 C10 C8 103.63(19) . . ?
H10A C10 H10B 109.0 . . ?
C8 C10 H10A 111.0 . . ?
C8 C10 H10B 111.0 . . ?
N5 C8 C10 105.24(17) . . ?
N5 C8 C7 109.83(18) . . ?
N5 C8 C9 110.66(18) . . ?
C7 C8 C10 112.74(18) . . ?
C7 C8 C9 108.70(17) . . ?
C9 C8 C10 109.65(18) . . ?
O2 C7 O1 123.5(2) . . ?
O2 C7 C8 119.2(2) . . ?
O1 C7 C8 117.3(2) . . ?
O3 C9 C8 108.39(18) . . ?
O3 C9 H9A 110.0 . . ?
O3 C9 H9B 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5C Cl1 0.85 2.45 3.294(3) 175.7 1_655
O5 H5D O2 0.85 2.19 2.993(3) 158.4 2_566
O3 H3 O2 0.84 1.87 2.702(2) 171.0 2_466
O4 H4E Cl1 0.87 2.29 3.147(2) 166.7 4_565
O4 H4F Cl2 0.87 2.35 3.204(2) 169.1 .
N4 H4A O4 0.99 1.95 2.846(3) 149.3 3_656
N4 H4B Cl1 0.99 2.23 3.195(2) 163.8 4_565
N2 H2A Cl2 0.99 2.42 3.309(2) 149.6 1_455
N2 H2B O3 0.99 1.96 2.791(3) 139.9 .
N3 H3A Cl1 0.99 2.32 3.2934(19) 169.5 4_565
N3 H3B Cl2 0.99 2.29 3.233(2) 157.8 1_455
N5 H5 Cl2 1.00 2.41 3.277(2) 144.4 1_455
C12 H12A N4 0.99 2.56 3.180(3) 120.4 .

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 O1 C7 O2 172.70(16) . . . . ?
Co1 O1 C7 C8 -8.5(2) . . . . ?
Co1 N4 C6 C5 12.5(3) . . . . ?
Co1 N1 C5 C6 45.8(2) . . . . ?
Co1 N1 C1 C2 -45.5(2) . . . . ?
Co1 N1 C3 C4 25.1(2) . . . . ?
Co1 N2 C2 C1 -24.0(2) . . . . ?
Co1 N3 C4 C3 35.4(2) . . . . ?
Co1 N5 C12 C11 146.31(16) . . . . ?
Co1 N5 C8 C10 -127.70(15) . . . . ?
Co1 N5 C8 C7 -6.1(2) . . . . ?
Co1 N5 C8 C9 113.93(16) . . . . ?
N4 C6 C5 N1 -37.9(3) . . . . ?
N1 C1 C2 N2 45.2(2) . . . . ?
N1 C3 C4 N3 -39.5(2) . . . . ?
N5 C12 C11 C10 -36.3(2) . . . . ?
N5 C8 C7 O2 -171.54(19) . . . . ?
N5 C8 C7 O1 9.6(2) . . . . ?
N5 C8 C9 O3 -58.2(2) . . . . ?
C5 N1 C1 C2 -161.47(19) . . . . ?
C5 N1 C3 C4 142.34(19) . . . . ?
C1 N1 C5 C6 161.8(2) . . . . ?
C1 N1 C3 C4 -93.0(2) . . . . ?
C3 N1 C5 C6 -72.9(2) . . . . ?
C3 N1 C1 C2 74.0(2) . . . . ?
C12 N5 C8 C10 4.4(2) . . . . ?
C12 N5 C8 C7 126.03(19) . . . . ?
C12 N5 C8 C9 -114.0(2) . . . . ?
C12 C11 C10 C8 38.8(2) . . . . ?
C11 C10 C8 N5 -26.9(2) . . . . ?
C11 C10 C8 C7 -146.57(19) . . . . ?
C11 C10 C8 C9 92.2(2) . . . . ?
C10 C8 C7 O2 -54.5(3) . . . . ?
C10 C8 C7 O1 126.6(2) . . . . ?
C10 C8 C9 O3 -173.87(19) . . . . ?
C8 N5 C12 C11 19.8(2) . . . . ?
C7 C8 C9 O3 62.5(2) . . . . ?
C9 C8 C7 O2 67.2(2) . . . . ?
C9 C8 C7 O1 -111.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
