# 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_CoCo
_database_code_depnum_ccdc_archive 'CCDC 1549280'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H102 Co5 N18 O27'
_chemical_formula_weight         1586.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.0980(3)
_cell_length_b                   15.3049(6)
_cell_length_c                   25.3271(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.4180(10)
_cell_angle_gamma                90
_cell_volume                     3526.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1662
_exptl_transmission_factor_min   0.6
_exptl_transmission_factor_max   0.762
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.238
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29795
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8027
_reflns_number_gt                6718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1260P)²+15.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8027
_refine_ls_number_parameters     623
_refine_ls_number_restraints     2629
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.2138
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.22730(6) 1.04346(4) 0.16775(2) 0.01770(17) Uani 1 1 d . U . . .
Co2 Co 0.5000 1.0000 0.0000 0.0203(2) Uani 1 2 d S U P . .
Co3 Co 0.50134(7) 0.81358(4) 0.27022(2) 0.02705(19) Uani 1 1 d . U . . .
N1 N 0.4380(4) 1.0137(3) 0.07816(15) 0.0307(8) Uani 1 1 d . U . . .
N2 N 0.4036(6) 0.9255(4) 0.2400(2) 0.0472(10) Uani 1 1 d . U . . .
N3 N 0.0675(5) 0.8841(3) 0.1232(2) 0.0490(12) Uani 1 1 d . U . . .
N4 N 0.0093(9) 1.0672(5) 0.2560(3) 0.085(2) Uani 1 1 d . U . . .
N5 N 0.0640(5) 1.1711(3) 0.09637(19) 0.0427(11) Uani 1 1 d . U . . .
N6 N 0.4035(6) 1.1995(3) 0.2043(2) 0.0487(12) Uani 1 1 d . U . . .
N7 N 0.3626(7) 1.1132(5) -0.0266(3) 0.0268(15) Uani 0.5 1 d D U P . .
H7 H 0.3934 1.1177 -0.0643 0.032 Uiso 0.5 1 d R U P . .
N8 N 0.5211(8) 0.8543(5) 0.0167(4) 0.0349(17) Uani 0.5 1 d D U P . .
H8 H 0.5157 0.8535 0.0561 0.042 Uiso 0.5 1 d R U P . .
O1 O 0.2873(9) 0.9463(5) -0.0178(4) 0.056(2) Uani 0.5 1 d D U P . .
O2 O 0.7413(9) 0.9687(5) 0.0132(3) 0.0477(18) Uani 0.5 1 d D U P . .
O3 O 0.6217(8) 1.1302(5) 0.0168(3) 0.0360(15) Uani 0.5 1 d D U P . .
C1 C 0.2100(10) 1.0942(7) -0.0332(6) 0.032(2) Uani 0.5 1 d D U P . .
H1A H 0.1567 1.1082 -0.0003 0.038 Uiso 0.5 1 calc R U P . .
H1B H 0.1684 1.1304 -0.0620 0.038 Uiso 0.5 1 calc R U P . .
C2 C 0.1931(16) 1.0059(8) -0.0453(7) 0.062(3) Uani 0.5 1 d D U P . .
H2A H 0.2091 0.9984 -0.0836 0.075 Uiso 0.5 1 calc R U P . .
H2B H 0.0900 0.9893 -0.0381 0.075 Uiso 0.5 1 calc R U P . .
C3 C 0.2874(19) 0.8531(7) -0.0209(7) 0.060(3) Uani 0.5 1 d D U P . .
H3A H 0.1928 0.8327 -0.0063 0.072 Uiso 0.5 1 calc R U P . .
H3B H 0.2867 0.8377 -0.0589 0.072 Uiso 0.5 1 calc R U P . .
C4 C 0.3954(15) 0.8047(10) 0.0025(8) 0.061(3) Uani 0.5 1 d D U P . .
H4A H 0.4254 0.7576 -0.0220 0.073 Uiso 0.5 1 calc R U P . .
H4B H 0.3554 0.7767 0.0346 0.073 Uiso 0.5 1 calc R U P . .
C5 C 0.6643(11) 0.8204(8) 0.0087(5) 0.046(2) Uani 0.5 1 d D U P . .
H5A H 0.6741 0.7626 0.0259 0.055 Uiso 0.5 1 calc R U P . .
H5B H 0.6830 0.8133 -0.0295 0.055 Uiso 0.5 1 calc R U P . .
C6 C 0.7644(17) 0.8792(7) 0.0307(7) 0.043(3) Uani 0.5 1 d D U P . .
H6A H 0.8652 0.8609 0.0213 0.052 Uiso 0.5 1 calc R U P . .
H6B H 0.7566 0.8770 0.0697 0.052 Uiso 0.5 1 calc R U P . .
C7 C 0.8159(13) 1.0405(6) 0.0401(5) 0.043(2) Uani 0.5 1 d D U P . .
H7A H 0.7866 1.0418 0.0776 0.052 Uiso 0.5 1 calc R U P . .
H7B H 0.9236 1.0315 0.0387 0.052 Uiso 0.5 1 calc R U P . .
C8 C 0.7795(10) 1.1196(7) 0.0161(5) 0.040(2) Uani 0.5 1 d D U P . .
H8A H 0.8148 1.1201 -0.0208 0.048 Uiso 0.5 1 calc R U P . .
H8B H 0.8272 1.1685 0.0352 0.048 Uiso 0.5 1 calc R U P . .
C9 C 0.5566(12) 1.2022(9) -0.0117(6) 0.046(3) Uani 0.5 1 d D U P . .
H9A H 0.5918 1.2582 0.0033 0.055 Uiso 0.5 1 calc R U P . .
H9B H 0.5857 1.1997 -0.0492 0.055 Uiso 0.5 1 calc R U P . .
C10 C 0.4045(12) 1.1973(7) -0.0078(5) 0.040(2) Uani 0.5 1 d D U P . .
H10A H 0.3576 1.2435 -0.0295 0.048 Uiso 0.5 1 calc R U P . .
H10B H 0.3738 1.2050 0.0293 0.048 Uiso 0.5 1 calc R U P . .
C21 C 0.3630(5) 1.0253(3) 0.11335(17) 0.0228(8) Uani 1 1 d . U . . .
C22 C 0.3369(5) 0.9709(3) 0.21276(18) 0.0303(9) Uani 1 1 d . U . . .
C23 C 0.1235(5) 0.9454(3) 0.1413(2) 0.0303(9) Uani 1 1 d . U . . .
C24 C 0.0901(7) 1.0591(4) 0.2221(2) 0.0438(12) Uani 1 1 d . U . . .
C25 C 0.1207(5) 1.1210(3) 0.12310(18) 0.0284(9) Uani 1 1 d . U . . .
C26 C 0.3372(5) 1.1402(3) 0.19114(19) 0.0303(9) Uani 1 1 d . U . . .
N9 N 0.4974(8) 0.7543(5) 0.1887(3) 0.0493(15) Uani 0.688(4) 1 d D U P A 1
H9 H 0.5382 0.6943 0.1942 0.059 Uiso 0.688(4) 1 d R U P A 1
C11 C 0.3542(11) 0.7387(9) 0.1679(4) 0.069(2) Uani 0.688(4) 1 d D U P A 1
H11A H 0.3102 0.7944 0.1557 0.083 Uiso 0.688(4) 1 calc R U P A 1
H11B H 0.3601 0.6986 0.1374 0.083 Uiso 0.688(4) 1 calc R U P A 1
C12 C 0.2681(14) 0.7025(9) 0.2063(4) 0.076(2) Uani 0.688(4) 1 d D U P A 1
H12A H 0.2916 0.6395 0.2092 0.091 Uiso 0.688(4) 1 calc R U P A 1
H12B H 0.1638 0.7076 0.1954 0.091 Uiso 0.688(4) 1 calc R U P A 1
O4 O 0.2866(8) 0.7424(5) 0.2577(3) 0.0675(17) Uani 0.688(4) 1 d D U P A 1
C13 C 0.1875(14) 0.7398(11) 0.3004(5) 0.091(3) Uani 0.688(4) 1 d D U P A 1
H13A H 0.0902 0.7607 0.2880 0.110 Uiso 0.688(4) 1 calc R U P A 1
H13B H 0.1761 0.6785 0.3120 0.110 Uiso 0.688(4) 1 calc R U P A 1
C14 C 0.2310(13) 0.7891(11) 0.3425(5) 0.087(2) Uani 0.688(4) 1 d D U P A 1
H14A H 0.2179 0.7532 0.3746 0.104 Uiso 0.688(4) 1 calc R U P A 1
H14B H 0.1624 0.8391 0.3451 0.104 Uiso 0.688(4) 1 calc R U P A 1
N10 N 0.3779(10) 0.8235(8) 0.3438(4) 0.078(2) Uani 0.688(4) 1 d D U P A 1
H10 H 0.3477 0.8857 0.3382 0.093 Uiso 0.688(4) 1 d R U P A 1
C15 C 0.4646(15) 0.8413(11) 0.3892(5) 0.090(3) Uani 0.688(4) 1 d D U P A 1
H15A H 0.4035 0.8738 0.4147 0.108 Uiso 0.688(4) 1 calc R U P A 1
H15B H 0.4922 0.7851 0.4058 0.108 Uiso 0.688(4) 1 calc R U P A 1
C16 C 0.5876(14) 0.8873(10) 0.3805(4) 0.084(2) Uani 0.688(4) 1 d D U P A 1
H16A H 0.6622 0.8703 0.4073 0.101 Uiso 0.688(4) 1 calc R U P A 1
H16B H 0.5658 0.9501 0.3857 0.101 Uiso 0.688(4) 1 calc R U P A 1
O5 O 0.6487(10) 0.8757(7) 0.3291(3) 0.091(2) Uani 0.688(4) 1 d D U P A 1
C17 C 0.7799(13) 0.9158(10) 0.3090(5) 0.084(3) Uani 0.688(4) 1 d D U P A 1
H17A H 0.7586 0.9759 0.2966 0.100 Uiso 0.688(4) 1 calc R U P A 1
H17B H 0.8565 0.9188 0.3369 0.100 Uiso 0.688(4) 1 calc R U P A 1
C18 C 0.8269(13) 0.8651(10) 0.2679(5) 0.085(3) Uani 0.688(4) 1 d D U P A 1
H18A H 0.8586 0.8071 0.2811 0.102 Uiso 0.688(4) 1 calc R U P A 1
H18B H 0.9113 0.8932 0.2503 0.102 Uiso 0.688(4) 1 calc R U P A 1
O6 O 0.7063(8) 0.8553(6) 0.2313(3) 0.0696(17) Uani 0.688(4) 1 d D U P A 1
C19 C 0.7281(12) 0.8141(9) 0.1803(4) 0.073(2) Uani 0.688(4) 1 d D U P A 1
H19A H 0.7876 0.8534 0.1580 0.088 Uiso 0.688(4) 1 calc R U P A 1
H19B H 0.7846 0.7595 0.1856 0.088 Uiso 0.688(4) 1 calc R U P A 1
C20 C 0.6007(11) 0.7950(8) 0.1543(4) 0.067(2) Uani 0.688(4) 1 d D U P A 1
H20A H 0.6219 0.7554 0.1244 0.081 Uiso 0.688(4) 1 calc R U P A 1
H20B H 0.5576 0.8493 0.1398 0.081 Uiso 0.688(4) 1 calc R U P A 1
N9' N 0.7200(19) 0.8809(16) 0.2769(6) 0.073(3) Uani 0.312(4) 1 d D U P A 2
H9' H 0.6899 0.9405 0.2647 0.087 Uiso 0.312(4) 1 d R U P A 2
C11' C 0.768(2) 0.903(2) 0.3292(7) 0.077(3) Uani 0.312(4) 1 d D U P A 2
H11C H 0.8380 0.8580 0.3417 0.093 Uiso 0.312(4) 1 calc R U P A 2
H11D H 0.8212 0.9594 0.3280 0.093 Uiso 0.312(4) 1 calc R U P A 2
C12' C 0.657(2) 0.910(2) 0.3647(9) 0.078(3) Uani 0.312(4) 1 d D U P A 2
H12C H 0.6457 0.9722 0.3742 0.094 Uiso 0.312(4) 1 calc R U P A 2
H12D H 0.6868 0.8782 0.3972 0.094 Uiso 0.312(4) 1 calc R U P A 2
O4' O 0.5159(18) 0.8769(14) 0.3479(6) 0.082(3) Uani 0.312(4) 1 d D U P A 2
C13' C 0.388(2) 0.873(2) 0.3804(10) 0.083(3) Uani 0.312(4) 1 d D U P A 2
H13C H 0.4161 0.8581 0.4171 0.100 Uiso 0.312(4) 1 calc R U P A 2
H13D H 0.3374 0.9302 0.3805 0.100 Uiso 0.312(4) 1 calc R U P A 2
C14' C 0.296(3) 0.810(2) 0.3605(8) 0.083(3) Uani 0.312(4) 1 d D U P A 2
H14C H 0.1948 0.8300 0.3689 0.100 Uiso 0.312(4) 1 calc R U P A 2
H14D H 0.3134 0.7573 0.3821 0.100 Uiso 0.312(4) 1 calc R U P A 2
N10' N 0.2905(19) 0.7813(17) 0.3069(7) 0.078(3) Uani 0.312(4) 1 d D U P A 2
H10' H 0.3077 0.7175 0.3129 0.094 Uiso 0.312(4) 1 d R U P A 2
C15' C 0.169(2) 0.7749(19) 0.2715(8) 0.069(3) Uani 0.312(4) 1 d D U P A 2
H15C H 0.0931 0.7366 0.2873 0.083 Uiso 0.312(4) 1 calc R U P A 2
H15D H 0.1246 0.8336 0.2669 0.083 Uiso 0.312(4) 1 calc R U P A 2
C16' C 0.2049(18) 0.7427(19) 0.2232(8) 0.070(3) Uani 0.312(4) 1 d D U P A 2
H16C H 0.1407 0.7701 0.1962 0.084 Uiso 0.312(4) 1 calc R U P A 2
H16D H 0.1850 0.6791 0.2228 0.084 Uiso 0.312(4) 1 calc R U P A 2
O5' O 0.3558(16) 0.7568(12) 0.2089(6) 0.071(2) Uani 0.312(4) 1 d D U P A 2
C17' C 0.431(3) 0.7166(16) 0.1655(9) 0.077(3) Uani 0.312(4) 1 d D U P A 2
H17C H 0.4860 0.6641 0.1770 0.093 Uiso 0.312(4) 1 calc R U P A 2
H17D H 0.3618 0.7004 0.1368 0.093 Uiso 0.312(4) 1 calc R U P A 2
C18' C 0.524(2) 0.7819(17) 0.1499(7) 0.064(3) Uani 0.312(4) 1 d D U P A 2
H18C H 0.4711 0.8374 0.1440 0.077 Uiso 0.312(4) 1 calc R U P A 2
H18D H 0.5774 0.7657 0.1173 0.077 Uiso 0.312(4) 1 calc R U P A 2
O6' O 0.6229(16) 0.7880(13) 0.1943(6) 0.072(2) Uani 0.312(4) 1 d D U P A 2
C19' C 0.7765(18) 0.808(2) 0.1985(10) 0.074(3) Uani 0.312(4) 1 d D U P A 2
H19C H 0.8297 0.7522 0.2028 0.089 Uiso 0.312(4) 1 calc R U P A 2
H19D H 0.8070 0.8332 0.1642 0.089 Uiso 0.312(4) 1 calc R U P A 2
C20' C 0.826(2) 0.8630(19) 0.2370(9) 0.074(3) Uani 0.312(4) 1 d D U P A 2
H20C H 0.8560 0.9188 0.2206 0.089 Uiso 0.312(4) 1 calc R U P A 2
H20D H 0.9140 0.8369 0.2539 0.089 Uiso 0.312(4) 1 calc R U P A 2
O7 O 0.2981(12) 0.5972(6) 0.0580(4) 0.144(3) Uani 1 1 d . U . . .
H7E H 0.2220 0.6284 0.0624 0.173 Uiso 1 1 d R U . . .
H7F H 0.2736 0.5517 0.0408 0.173 Uiso 1 1 d R U . . .
O8 O 0.2366(11) 0.4478(5) 0.0015(3) 0.114(3) Uani 1 1 d . U . . .
H8E H 0.1621 0.4745 -0.0109 0.136 Uiso 1 1 d R U . . .
H8F H 0.2183 0.4316 0.0329 0.136 Uiso 1 1 d R U . . .
O9 O 0.0372(8) 0.3133(3) 0.0268(2) 0.0771(18) Uani 1 1 d . U . . .
H9E H 0.0614 0.2744 0.0491 0.093 Uiso 1 1 d R U . . .
H9F H 0.1079 0.3492 0.0237 0.093 Uiso 1 1 d R U . . .
O10 O 1.0414(7) 0.7152(3) 0.0762(2) 0.0747(16) Uani 1 1 d . U . . .
H10E H 1.0483 0.7655 0.0903 0.090 Uiso 1 1 d R U . . .
H10F H 0.9509 0.7016 0.0741 0.090 Uiso 1 1 d R U . . .
O11 O 0.0568(16) 0.9621(7) 0.4311(4) 0.175(4) Uani 1 1 d . U . . .
H11G H 0.1082 0.9904 0.4535 0.210 Uiso 1 1 d R U . . .
H11H H 0.1147 0.9354 0.4105 0.210 Uiso 1 1 d R U . . .
O12 O 0.4477(14) 0.1050(6) 0.4395(3) 0.156(4) Uani 1 1 d . U . . .
H12G H 0.3789 0.0872 0.4593 0.187 Uiso 1 1 d R U . . .
H12H H 0.4242 0.0940 0.4076 0.187 Uiso 1 1 d R U . . .
O13 O 0.9207(11) 0.5855(5) 0.1394(3) 0.124(3) Uani 1 1 d . U . . .
H13G H 0.9670 0.5694 0.1670 0.149 Uiso 1 1 d R U . . .
H13H H 0.8478 0.6161 0.1492 0.149 Uiso 1 1 d R U . . .
O14 O 0.3725(15) 0.0704(6) 0.3371(4) 0.161(4) Uani 1 1 d . U . . .
H14G H 0.4494 0.0995 0.3446 0.193 Uiso 1 1 d R U . . .
H14H H 0.3196 0.1023 0.3171 0.193 Uiso 1 1 d R U . . .
O15 O 0.2957(13) 0.5482(8) 0.3164(5) 0.173(4) Uani 1 1 d . U . . .
H15G H 0.2771 0.5046 0.2967 0.208 Uiso 1 1 d R U . . .
H15H H 0.2526 0.5930 0.3039 0.208 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C22 1.873(5) . ?
Co1 C21 1.877(4) . ?
Co1 C26 1.880(5) . ?
Co1 C24 1.882(5) . ?
Co1 C23 1.892(5) . ?
Co1 C25 1.900(5) . ?
Co2 N1 2.073(4) . ?
Co2 N1 2.073(4) 3_675 ?
Co2 O1 2.147(8) 3_675 ?
Co2 O1 2.147(8) . ?
Co2 N7 2.237(7) . ?
Co2 N7 2.237(7) 3_675 ?
Co2 O2 2.269(8) . ?
Co2 O2 2.269(8) 3_675 ?
Co2 N8 2.277(8) 3_675 ?
Co2 N8 2.277(8) . ?
Co2 O3 2.318(8) 3_675 ?
Co2 O3 2.318(8) . ?
Co3 N6 2.051(5) 2_645 ?
Co3 N2 2.073(5) . ?
Co3 N10 2.189(9) . ?
Co3 N10' 2.194(18) . ?
Co3 O4' 2.195(16) . ?
Co3 O6 2.210(7) . ?
Co3 O5' 2.212(14) . ?
Co3 O5 2.212(8) . ?
Co3 N9' 2.245(17) . ?
Co3 N9 2.256(8) . ?
Co3 O4 2.257(7) . ?
Co3 O6' 2.259(16) . ?
N1 C21 1.140(6) . ?
N2 C22 1.150(7) . ?
N3 C23 1.162(7) . ?
N4 C24 1.140(8) . ?
N5 C25 1.143(6) . ?
N6 C26 1.139(7) . ?
N6 Co3 2.051(5) 2_655 ?
N7 C10 1.423(9) . ?
N7 C1 1.427(9) . ?
N8 C4 1.417(10) . ?
N8 C5 1.418(9) . ?
O1 C7 1.111(14) 3_675 ?
O1 C8 1.179(13) 3_675 ?
O1 O2 1.332(11) 3_675 ?
O1 C3 1.428(9) . ?
O1 C2 1.430(9) . ?
O1 O3 1.434(11) 3_675 ?
O2 C2 1.078(15) 3_675 ?
O2 C1 1.174(16) 3_675 ?
O2 O1 1.332(11) 3_675 ?
O2 C6 1.455(10) . ?
O2 C7 1.458(9) . ?
O2 N7 1.607(11) 3_675 ?
O3 C3 0.870(15) 3_675 ?
O3 C4 1.120(17) 3_675 ?
O3 O1 1.434(11) 3_675 ?
O3 C9 1.442(9) . ?
O3 C8 1.445(8) . ?
O3 N8 1.565(11) 3_675 ?
C1 C2 1.394(10) . ?
C3 C4 1.363(11) . ?
C4 C8 2.021(16) 3_675 ?
C5 C6 1.394(10) . ?
C7 C8 1.394(10) . ?
C8 C4 2.021(16) 3_675 ?
C9 C10 1.390(10) . ?
N9 C11 1.421(9) . ?
N9 C20 1.428(9) . ?
C11 C12 1.370(10) . ?
C12 O4 1.446(8) . ?
O4 C13 1.414(9) . ?
C13 C14 1.362(10) . ?
C14 N10 1.437(9) . ?
N10 C15 1.415(9) . ?
C15 C16 1.341(10) . ?
C16 O5 1.432(9) . ?
O5 C17 1.439(9) . ?
C17 C18 1.368(10) . ?
C18 O6 1.440(9) . ?
O6 C19 1.450(9) . ?
C19 C20 1.361(10) . ?
N9' C20' 1.427(10) . ?
N9' C11' 1.434(10) . ?
C11' C12' 1.359(11) . ?
C12' O4' 1.442(10) . ?
O4' C13' 1.434(10) . ?
C13' C14' 1.365(11) . ?
C14' N10' 1.430(10) . ?
N10' C15' 1.425(10) . ?
C15' C16' 1.361(11) . ?
C16' O5' 1.439(10) . ?
O5' C17' 1.437(10) . ?
C17' C18' 1.371(11) . ?
C18' O6' 1.435(10) . ?
O6' C19' 1.435(10) . ?
C19' C20' 1.361(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Co1 C21 90.5(2) . . ?
C22 Co1 C26 89.7(2) . . ?
C21 Co1 C26 89.8(2) . . ?
C22 Co1 C24 89.0(2) . . ?
C21 Co1 C24 178.8(2) . . ?
C26 Co1 C24 91.3(3) . . ?
C22 Co1 C23 90.4(2) . . ?
C21 Co1 C23 87.2(2) . . ?
C26 Co1 C23 177.1(2) . . ?
C24 Co1 C23 91.6(3) . . ?
C22 Co1 C25 177.6(2) . . ?
C21 Co1 C25 89.51(19) . . ?
C26 Co1 C25 87.9(2) . . ?
C24 Co1 C25 91.0(2) . . ?
C23 Co1 C25 91.9(2) . . ?
N1 Co2 N1 180.00(6) . 3_675 ?
N1 Co2 O1 90.7(3) . 3_675 ?
N1 Co2 O1 89.3(3) 3_675 3_675 ?
N1 Co2 O1 89.3(3) . . ?
N1 Co2 O1 90.7(3) 3_675 . ?
O1 Co2 O1 180.0 3_675 . ?
N1 Co2 N7 93.1(2) . . ?
N1 Co2 N7 86.9(2) 3_675 . ?
O1 Co2 N7 105.5(3) 3_675 . ?
O1 Co2 N7 74.5(3) . . ?
N1 Co2 N7 86.9(2) . 3_675 ?
N1 Co2 N7 93.1(2) 3_675 3_675 ?
O1 Co2 N7 74.5(3) 3_675 3_675 ?
O1 Co2 N7 105.5(3) . 3_675 ?
N7 Co2 N7 180.0(4) . 3_675 ?
N1 Co2 O2 98.7(2) . . ?
N1 Co2 O2 81.3(2) 3_675 . ?
O1 Co2 O2 145.0(3) . . ?
N7 Co2 O2 138.2(3) . . ?
N1 Co2 O2 81.3(2) . 3_675 ?
N1 Co2 O2 98.7(2) 3_675 3_675 ?
O1 Co2 O2 145.0(3) 3_675 3_675 ?
N7 Co2 O2 138.2(3) 3_675 3_675 ?
O2 Co2 O2 180.0 . 3_675 ?
N1 Co2 N8 93.2(3) . 3_675 ?
N1 Co2 N8 86.8(3) 3_675 3_675 ?
O1 Co2 N8 74.9(3) 3_675 3_675 ?
O1 Co2 N8 105.1(3) . 3_675 ?
N7 Co2 N8 149.3(3) 3_675 3_675 ?
O2 Co2 N8 108.3(3) . 3_675 ?
O2 Co2 N8 71.7(3) 3_675 3_675 ?
N1 Co2 N8 86.8(3) . . ?
N1 Co2 N8 93.2(3) 3_675 . ?
O1 Co2 N8 105.1(3) 3_675 . ?
O1 Co2 N8 74.9(3) . . ?
N7 Co2 N8 149.3(3) . . ?
O2 Co2 N8 71.7(3) . . ?
O2 Co2 N8 108.3(3) 3_675 . ?
N8 Co2 N8 180.0(5) 3_675 . ?
N1 Co2 O3 97.4(2) . 3_675 ?
N1 Co2 O3 82.6(2) 3_675 3_675 ?
O1 Co2 O3 142.8(3) 3_675 3_675 ?
N7 Co2 O3 110.2(2) . 3_675 ?
N7 Co2 O3 69.8(2) 3_675 3_675 ?
O2 Co2 O3 107.8(3) . 3_675 ?
O2 Co2 O3 72.2(3) 3_675 3_675 ?
N8 Co2 O3 140.2(3) 3_675 3_675 ?
N1 Co2 O3 82.6(2) . . ?
N1 Co2 O3 97.4(2) 3_675 . ?
O1 Co2 O3 142.8(3) . . ?
N7 Co2 O3 69.8(2) . . ?
N7 Co2 O3 110.2(2) 3_675 . ?
O2 Co2 O3 72.2(3) . . ?
O2 Co2 O3 107.8(3) 3_675 . ?
N8 Co2 O3 140.2(3) . . ?
O3 Co2 O3 180.0(4) 3_675 . ?
N6 Co3 N2 176.6(2) 2_645 . ?
N6 Co3 N10 90.5(4) 2_645 . ?
N2 Co3 N10 92.0(4) . . ?
N6 Co3 N10' 92.5(7) 2_645 . ?
N2 Co3 N10' 88.2(7) . . ?
N6 Co3 O4' 94.1(6) 2_645 . ?
N2 Co3 O4' 89.4(6) . . ?
N10' Co3 O4' 76.6(6) . . ?
N6 Co3 O6 91.8(3) 2_645 . ?
N2 Co3 O6 87.6(3) . . ?
N10 Co3 O6 143.1(3) . . ?
N6 Co3 O5' 97.8(5) 2_645 . ?
N2 Co3 O5' 79.2(5) . . ?
N10' Co3 O5' 71.8(5) . . ?
O4' Co3 O5' 146.6(6) . . ?
N6 Co3 O5 84.3(3) 2_645 . ?
N2 Co3 O5 98.6(3) . . ?
N10 Co3 O5 73.1(3) . . ?
O6 Co3 O5 70.6(3) . . ?
N6 Co3 N9' 89.7(7) 2_645 . ?
N2 Co3 N9' 91.5(7) . . ?
N10' Co3 N9' 148.1(6) . . ?
O4' Co3 N9' 71.5(5) . . ?
O5' Co3 N9' 139.3(6) . . ?
N6 Co3 N9 87.1(3) 2_645 . ?
N2 Co3 N9 89.4(3) . . ?
N10 Co3 N9 143.4(3) . . ?
O6 Co3 N9 73.5(3) . . ?
O5 Co3 N9 142.7(3) . . ?
N6 Co3 O4 89.8(3) 2_645 . ?
N2 Co3 O4 88.7(3) . . ?
N10 Co3 O4 72.8(3) . . ?
O6 Co3 O4 144.0(3) . . ?
O5 Co3 O4 145.3(3) . . ?
N9 Co3 O4 70.7(3) . . ?
N6 Co3 O6' 85.0(5) 2_645 . ?
N2 Co3 O6' 92.3(5) . . ?
N10' Co3 O6' 139.1(6) . . ?
O4' Co3 O6' 144.3(5) . . ?
O5' Co3 O6' 68.2(5) . . ?
N9' Co3 O6' 72.8(5) . . ?
C21 N1 Co2 158.6(4) . . ?
C22 N2 Co3 160.8(5) . . ?
C26 N6 Co3 173.0(5) . 2_655 ?
C10 N7 C1 118.7(8) . . ?
C10 N7 Co2 116.9(6) . . ?
C1 N7 Co2 114.8(6) . . ?
C4 N8 C5 120.5(11) . . ?
C4 N8 Co2 114.3(8) . . ?
C5 N8 Co2 114.1(7) . . ?
C7 O1 C8 75.0(8) 3_675 3_675 ?
C7 O1 O2 72.6(7) 3_675 3_675 ?
C8 O1 O2 137.0(10) 3_675 3_675 ?
C7 O1 C3 98.9(10) 3_675 . ?
O2 O1 C3 168.6(11) 3_675 . ?
C8 O1 C2 104.9(9) 3_675 . ?
C3 O1 C2 127.7(10) . . ?
C7 O1 O3 130.0(10) 3_675 3_675 ?
C8 O1 O3 66.3(6) 3_675 3_675 ?
O2 O1 O3 155.4(8) 3_675 3_675 ?
C2 O1 O3 150.9(11) . 3_675 ?
C7 O1 Co2 142.6(8) 3_675 . ?
C8 O1 Co2 141.7(7) 3_675 . ?
O2 O1 Co2 77.5(5) 3_675 . ?
C3 O1 Co2 113.2(8) . . ?
C2 O1 Co2 113.2(8) . . ?
O3 O1 Co2 77.9(5) 3_675 . ?
C2 O2 C1 76.4(9) 3_675 3_675 ?
C2 O2 O1 71.9(7) 3_675 3_675 ?
C1 O2 O1 146.8(10) 3_675 3_675 ?
C2 O2 C6 91.7(9) 3_675 . ?
O1 O2 C6 157.0(11) 3_675 . ?
C1 O2 C7 104.1(8) 3_675 . ?
C6 O2 C7 120.0(9) . . ?
C2 O2 N7 116.4(12) 3_675 3_675 ?
C1 O2 N7 59.3(6) 3_675 3_675 ?
O1 O2 N7 128.9(8) 3_675 3_675 ?
C7 O2 N7 139.6(8) . 3_675 ?
C2 O2 Co2 124.4(10) 3_675 . ?
C1 O2 Co2 126.8(7) 3_675 . ?
O1 O2 Co2 67.5(5) 3_675 . ?
C6 O2 Co2 112.4(8) . . ?
C7 O2 Co2 110.9(7) . . ?
N7 O2 Co2 68.0(4) 3_675 . ?
C3 O3 C4 85.5(11) 3_675 3_675 ?
C3 O3 O1 72.0(8) 3_675 3_675 ?
C4 O3 O1 144.3(13) 3_675 3_675 ?
C3 O3 C9 102.9(10) 3_675 . ?
O1 O3 C9 150.2(10) 3_675 . ?
C4 O3 C8 103.3(10) 3_675 . ?
C9 O3 C8 119.0(8) . . ?
C3 O3 N8 143.6(12) 3_675 3_675 ?
C4 O3 N8 61.1(6) 3_675 3_675 ?
O1 O3 N8 127.5(7) 3_675 3_675 ?
C8 O3 N8 146.2(8) . 3_675 ?
C3 O3 Co2 136.5(10) 3_675 . ?
C4 O3 Co2 128.3(8) 3_675 . ?
O1 O3 Co2 64.9(4) 3_675 . ?
C9 O3 Co2 111.8(7) . . ?
C8 O3 Co2 112.0(6) . . ?
N8 O3 Co2 68.7(4) 3_675 . ?
C2 C1 N7 109.2(10) . . ?
C1 C2 O1 116.6(11) . . ?
C4 C3 O1 121.3(13) . . ?
C3 C4 N8 113.4(13) . . ?
N8 C4 C8 112.6(10) . 3_675 ?
C6 C5 N8 107.8(11) . . ?
C5 C6 O2 113.1(11) . . ?
C8 C7 O2 110.0(9) . . ?
C7 C8 O3 109.0(9) . . ?
C7 C8 C4 141.6(9) . 3_675 ?
C10 C9 O3 109.2(10) . . ?
C9 C10 N7 106.8(10) . . ?
N1 C21 Co1 175.6(4) . . ?
N2 C22 Co1 179.1(5) . . ?
N3 C23 Co1 175.7(5) . . ?
N4 C24 Co1 178.0(6) . . ?
N5 C25 Co1 175.8(5) . . ?
N6 C26 Co1 178.5(5) . . ?
C11 N9 C20 117.0(8) . . ?
C11 N9 Co3 114.5(6) . . ?
C20 N9 Co3 112.1(6) . . ?
C12 C11 N9 109.5(9) . . ?
C11 C12 O4 113.8(9) . . ?
C13 O4 C12 127.3(8) . . ?
C13 O4 Co3 117.5(6) . . ?
C12 O4 Co3 115.2(6) . . ?
C14 C13 O4 113.6(10) . . ?
C13 C14 N10 119.1(11) . . ?
C15 N10 C14 127.1(10) . . ?
C15 N10 Co3 114.7(8) . . ?
C14 N10 Co3 115.9(7) . . ?
C16 C15 N10 115.5(11) . . ?
C15 C16 O5 114.4(10) . . ?
C16 O5 C17 126.7(9) . . ?
C16 O5 Co3 115.4(7) . . ?
C17 O5 Co3 116.4(7) . . ?
C18 C17 O5 106.9(11) . . ?
C17 C18 O6 107.9(11) . . ?
C18 O6 C19 120.7(9) . . ?
C18 O6 Co3 112.5(7) . . ?
C19 O6 Co3 113.1(6) . . ?
C20 C19 O6 113.8(9) . . ?
C19 C20 N9 111.2(10) . . ?
C20' N9' C11' 119.8(16) . . ?
C20' N9' Co3 117.5(12) . . ?
C11' N9' Co3 116.2(13) . . ?
C12' C11' N9' 114.1(17) . . ?
C11' C12' O4' 116.1(17) . . ?
C13' O4' C12' 124.9(15) . . ?
C13' O4' Co3 116.8(11) . . ?
C12' O4' Co3 117.9(12) . . ?
C14' C13' O4' 108.6(18) . . ?
C13' C14' N10' 126(2) . . ?
C15' N10' C14' 129.8(18) . . ?
C15' N10' Co3 115.4(13) . . ?
C14' N10' Co3 108.0(13) . . ?
C16' C15' N10' 113.4(17) . . ?
C15' C16' O5' 114.2(16) . . ?
C17' O5' C16' 126.1(15) . . ?
C17' O5' Co3 114.8(13) . . ?
C16' O5' Co3 116.7(11) . . ?
C18' C17' O5' 102.0(16) . . ?
C17' C18' O6' 101.9(17) . . ?
C18' O6' C19' 132.4(17) . . ?
C18' O6' Co3 111.8(13) . . ?
C19' O6' Co3 112.5(11) . . ?
C20' C19' O6' 120.1(17) . . ?
C19' C20' N9' 113.9(17) . . ?

_refine_diff_density_max         1.720
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.147


# start Validation Reply Form
_vrf_PLAT415_CoCo                
;
PROBLEM: Short Inter D-H..H-X
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT417_CoCo                
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT420_CoCo                
;
PROBLEM: D-H Without Acceptor O11    H11H ... Please Check
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;

####################################################################### 
# 
# 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_CrCo
_database_code_depnum_ccdc_archive 'CCDC 1549281'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H102 Co3 Cr2 N18 O27'
_chemical_formula_weight         1572.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.1509(4)
_cell_length_b                   15.6851(7)
_cell_length_c                   25.6844(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0040(10)
_cell_angle_gamma                90
_cell_volume                     3686.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8227
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.31

_exptl_crystal_description       block
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1650
_exptl_transmission_factor_min   0.724
_exptl_transmission_factor_max   0.822
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31155
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8448
_reflns_number_gt                5750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1589P)²+6.3694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     623
_refine_ls_number_restraints     2533
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2670
_refine_ls_wR_factor_gt          0.2426
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
Cr1 Cr 0.21252(8) 1.04362(5) 0.17003(3) 0.0324(2) Uani 1 1 d . U . . .
Co1 Co 0.5000 1.0000 0.0000 0.0304(2) Uani 1 2 d S U P . .
Co2 Co 0.50155(8) 0.81498(5) 0.27138(3) 0.0489(3) Uani 1 1 d . U . . .
N1 N 0.4391(5) 1.0139(3) 0.07722(18) 0.0450(10) Uani 1 1 d . U . . .
N2 N 0.4024(8) 0.9241(5) 0.2448(2) 0.0837(18) Uani 1 1 d . U . . .
N3 N 0.0612(6) 0.8760(4) 0.1224(3) 0.0692(16) Uani 1 1 d . U . . .
N4 N -0.0092(15) 1.0649(6) 0.2641(4) 0.171(6) Uani 1 1 d . U . . .
N5 N 0.0550(6) 1.1764(4) 0.0939(2) 0.0627(14) Uani 1 1 d . U . . .
N6 N 0.4011(8) 1.2053(4) 0.2055(3) 0.087(2) Uani 1 1 d . U . . .
N7 N 0.3639(8) 1.1107(5) -0.0248(4) 0.0403(19) Uani 0.5 1 d D U P . .
H7 H 0.3942 1.1140 -0.0622 0.048 Uiso 0.5 1 d R U P . .
N8 N 0.5201(10) 0.8573(6) 0.0172(4) 0.045(2) Uani 0.5 1 d D U P . .
H8 H 0.5083 0.8528 0.0558 0.054 Uiso 0.5 1 d R U P . .
O1 O 0.2889(11) 0.9458(6) -0.0155(5) 0.079(3) Uani 0.5 1 d D U P . .
O2 O 0.7410(10) 0.9665(6) 0.0123(4) 0.065(2) Uani 0.5 1 d D U P . .
O3 O 0.6269(9) 1.1251(5) 0.0154(3) 0.0493(18) Uani 0.5 1 d D U P . .
C1 C 0.2149(14) 1.0930(12) -0.0314(10) 0.056(4) Uani 0.5 1 d D U P . .
H1A H 0.1878 1.1058 -0.0679 0.067 Uiso 0.5 1 calc R U P . .
H1B H 0.1581 1.1318 -0.0087 0.067 Uiso 0.5 1 calc R U P . .
C2 C 0.1699(17) 0.9998(11) -0.0190(12) 0.106(6) Uani 0.5 1 d D U P . .
H2A H 0.1158 0.9987 0.0144 0.128 Uiso 0.5 1 calc R U P . .
H2B H 0.1034 0.9789 -0.0466 0.128 Uiso 0.5 1 calc R U P . .
C3 C 0.267(2) 0.8583(8) -0.0140(11) 0.094(6) Uani 0.5 1 d D U P . .
H3A H 0.2249 0.8396 -0.0476 0.113 Uiso 0.5 1 calc R U P . .
H3B H 0.1958 0.8447 0.0137 0.113 Uiso 0.5 1 calc R U P . .
C4 C 0.409(2) 0.8081(14) -0.0040(10) 0.095(7) Uani 0.5 1 d D U P . .
H4A H 0.3869 0.7604 0.0201 0.114 Uiso 0.5 1 calc R U P . .
H4B H 0.4430 0.7833 -0.0372 0.114 Uiso 0.5 1 calc R U P . .
C5 C 0.6587(14) 0.8226(10) 0.0071(8) 0.062(4) Uani 0.5 1 d D U P . .
H5A H 0.6753 0.8179 -0.0308 0.075 Uiso 0.5 1 calc R U P . .
H5B H 0.6673 0.7651 0.0228 0.075 Uiso 0.5 1 calc R U P . .
C6 C 0.771(3) 0.8842(9) 0.0319(11) 0.072(6) Uani 0.5 1 d D U P . .
H6A H 0.7618 0.8837 0.0703 0.086 Uiso 0.5 1 calc R U P . .
H6B H 0.8718 0.8669 0.0226 0.086 Uiso 0.5 1 calc R U P . .
C7 C 0.8114(13) 1.0293(8) 0.0423(5) 0.061(4) Uani 0.5 1 d D U P . .
H7A H 0.9178 1.0183 0.0445 0.073 Uiso 0.5 1 calc R U P . .
H7B H 0.7706 1.0316 0.0780 0.073 Uiso 0.5 1 calc R U P . .
C8 C 0.7794(12) 1.1128(10) 0.0121(7) 0.057(4) Uani 0.5 1 d D U P . .
H8A H 0.8321 1.1614 0.0280 0.069 Uiso 0.5 1 calc R U P . .
H8B H 0.8102 1.1074 -0.0247 0.069 Uiso 0.5 1 calc R U P . .
C9 C 0.5779(18) 1.1945(9) -0.0138(6) 0.060(4) Uani 0.5 1 d D U P . .
H9A H 0.6068 1.1887 -0.0508 0.071 Uiso 0.5 1 calc R U P . .
H9B H 0.6178 1.2487 0.0000 0.071 Uiso 0.5 1 calc R U P . .
C10 C 0.4094(16) 1.1914(9) -0.0078(8) 0.062(4) Uani 0.5 1 d D U P . .
H10A H 0.3815 1.2003 0.0290 0.075 Uiso 0.5 1 calc R U P . .
H10B H 0.3632 1.2366 -0.0292 0.075 Uiso 0.5 1 calc R U P . .
C21 C 0.3659(5) 1.0246(3) 0.11250(18) 0.0355(10) Uani 1 1 d . U . . .
C22 C 0.3346(8) 0.9688(4) 0.2191(2) 0.0604(16) Uani 1 1 d . U . . .
C23 C 0.1077(6) 0.9373(4) 0.1409(2) 0.0460(13) Uani 1 1 d . U . . .
C24 C 0.0687(11) 1.0604(5) 0.2305(3) 0.086(3) Uani 1 1 d . U . . .
C25 C 0.1050(6) 1.1267(4) 0.1212(2) 0.0437(12) Uani 1 1 d . U . . .
C26 C 0.3342(8) 1.1477(5) 0.1943(3) 0.0627(17) Uani 1 1 d . U . . .
N9 N 0.5001(12) 0.7557(7) 0.1898(4) 0.063(3) Uani 0.508(6) 1 d D U P A 1
H9 H 0.5400 0.6966 0.1933 0.076 Uiso 0.508(6) 1 d R U P A 1
C11 C 0.3606(16) 0.7478(15) 0.1682(7) 0.110(5) Uani 0.508(6) 1 d D U P A 1
H11A H 0.3640 0.7105 0.1371 0.132 Uiso 0.508(6) 1 calc R U P A 1
H11B H 0.3233 0.8044 0.1575 0.132 Uiso 0.508(6) 1 calc R U P A 1
C12 C 0.260(2) 0.7086(15) 0.2100(6) 0.119(5) Uani 0.508(6) 1 d D U P A 1
H12A H 0.1573 0.7243 0.2024 0.143 Uiso 0.508(6) 1 calc R U P A 1
H12B H 0.2674 0.6457 0.2086 0.143 Uiso 0.508(6) 1 calc R U P A 1
O4 O 0.2966(13) 0.7367(10) 0.2603(5) 0.106(4) Uani 0.508(6) 1 d D U P A 1
C13 C 0.1773(18) 0.7645(19) 0.2897(8) 0.127(6) Uani 0.508(6) 1 d D U P A 1
H13A H 0.0962 0.7227 0.2896 0.152 Uiso 0.508(6) 1 calc R U P A 1
H13B H 0.1410 0.8209 0.2781 0.152 Uiso 0.508(6) 1 calc R U P A 1
C14 C 0.256(2) 0.7691(19) 0.3432(8) 0.142(6) Uani 0.508(6) 1 d D U P A 1
H14A H 0.1871 0.7925 0.3693 0.171 Uiso 0.508(6) 1 calc R U P A 1
H14B H 0.2817 0.7105 0.3543 0.171 Uiso 0.508(6) 1 calc R U P A 1
N10 N 0.3824(16) 0.8188(11) 0.3432(5) 0.101(4) Uani 0.508(6) 1 d D U P A 1
H10N H 0.3408 0.8778 0.3426 0.122 Uiso 0.508(6) 1 d R U P A 1
C15 C 0.471(2) 0.8223(17) 0.3869(7) 0.129(6) Uani 0.508(6) 1 d D U P A 1
H15A H 0.5244 0.7679 0.3920 0.155 Uiso 0.508(6) 1 calc R U P A 1
H15B H 0.4139 0.8351 0.4186 0.155 Uiso 0.508(6) 1 calc R U P A 1
C16 C 0.578(2) 0.8953(16) 0.3743(8) 0.125(6) Uani 0.508(6) 1 d D U P A 1
H16A H 0.5237 0.9491 0.3684 0.150 Uiso 0.508(6) 1 calc R U P A 1
H16B H 0.6473 0.9040 0.4034 0.150 Uiso 0.508(6) 1 calc R U P A 1
O5 O 0.6528(16) 0.8707(12) 0.3289(5) 0.135(4) Uani 0.508(6) 1 d D U P A 1
C17 C 0.764(3) 0.9215(15) 0.3070(9) 0.130(6) Uani 0.508(6) 1 d D U P A 1
H17A H 0.8426 0.9329 0.3326 0.155 Uiso 0.508(6) 1 calc R U P A 1
H17B H 0.7246 0.9763 0.2941 0.155 Uiso 0.508(6) 1 calc R U P A 1
C18 C 0.8193(19) 0.8650(18) 0.2616(8) 0.123(6) Uani 0.508(6) 1 d D U P A 1
H18A H 0.9010 0.8931 0.2431 0.147 Uiso 0.508(6) 1 calc R U P A 1
H18B H 0.8529 0.8089 0.2746 0.147 Uiso 0.508(6) 1 calc R U P A 1
O6 O 0.6979(14) 0.8556(10) 0.2288(5) 0.111(4) Uani 0.508(6) 1 d D U P A 1
C19 C 0.7416(18) 0.8112(14) 0.1838(7) 0.103(5) Uani 0.508(6) 1 d D U P A 1
H19A H 0.7864 0.7556 0.1925 0.124 Uiso 0.508(6) 1 calc R U P A 1
H19B H 0.8106 0.8451 0.1625 0.124 Uiso 0.508(6) 1 calc R U P A 1
C20 C 0.5923(19) 0.8002(15) 0.1561(7) 0.105(5) Uani 0.508(6) 1 d D U P A 1
H20A H 0.5499 0.8566 0.1477 0.126 Uiso 0.508(6) 1 calc R U P A 1
H20B H 0.6049 0.7679 0.1233 0.126 Uiso 0.508(6) 1 calc R U P A 1
N9' N 0.7227(13) 0.8783(12) 0.2732(5) 0.088(4) Uani 0.492(6) 1 d D U P A 2
H9' H 0.7010 0.9392 0.2647 0.106 Uiso 0.492(6) 1 d R U P A 2
C11' C 0.790(2) 0.8841(18) 0.3221(6) 0.119(6) Uani 0.492(6) 1 d D U P A 2
H11C H 0.8591 0.9328 0.3226 0.142 Uiso 0.492(6) 1 calc R U P A 2
H11D H 0.8458 0.8314 0.3295 0.142 Uiso 0.492(6) 1 calc R U P A 2
C12' C 0.6705(18) 0.897(2) 0.3639(8) 0.127(6) Uani 0.492(6) 1 d D U P A 2
H12C H 0.6991 0.8652 0.3956 0.153 Uiso 0.492(6) 1 calc R U P A 2
H12D H 0.6669 0.9583 0.3732 0.153 Uiso 0.492(6) 1 calc R U P A 2
O4' O 0.5300(16) 0.8710(13) 0.3492(5) 0.128(4) Uani 0.492(6) 1 d D U P A 2
C13' C 0.417(2) 0.8736(15) 0.3846(7) 0.112(5) Uani 0.492(6) 1 d D U P A 2
H13C H 0.3745 0.9317 0.3866 0.134 Uiso 0.492(6) 1 calc R U P A 2
H13D H 0.4509 0.8567 0.4197 0.134 Uiso 0.492(6) 1 calc R U P A 2
C14' C 0.303(3) 0.8099(18) 0.3639(7) 0.134(6) Uani 0.492(6) 1 d D U P A 2
H14C H 0.3156 0.7562 0.3837 0.161 Uiso 0.492(6) 1 calc R U P A 2
H14D H 0.2053 0.8326 0.3728 0.161 Uiso 0.492(6) 1 calc R U P A 2
N10' N 0.3015(18) 0.7889(12) 0.3116(6) 0.114(4) Uani 0.492(6) 1 d D U P A 2
H10' H 0.2396 0.8363 0.2978 0.137 Uiso 0.492(6) 1 d R U P A 2
C15' C 0.217(3) 0.7193(15) 0.2952(8) 0.128(6) Uani 0.492(6) 1 d D U P A 2
H15C H 0.1211 0.7171 0.3129 0.154 Uiso 0.492(6) 1 calc R U P A 2
H15D H 0.2689 0.6644 0.2999 0.154 Uiso 0.492(6) 1 calc R U P A 2
C16' C 0.2036(17) 0.7446(18) 0.2370(8) 0.124(5) Uani 0.492(6) 1 d D U P A 2
H16C H 0.1513 0.6995 0.2175 0.149 Uiso 0.492(6) 1 calc R U P A 2
H16D H 0.1476 0.7984 0.2337 0.149 Uiso 0.492(6) 1 calc R U P A 2
O5' O 0.3451(13) 0.7554(10) 0.2166(5) 0.107(4) Uani 0.492(6) 1 d D U P A 2
C17' C 0.397(3) 0.7208(16) 0.1704(8) 0.129(6) Uani 0.492(6) 1 d D U P A 2
H17C H 0.3179 0.7155 0.1442 0.154 Uiso 0.492(6) 1 calc R U P A 2
H17D H 0.4422 0.6643 0.1761 0.154 Uiso 0.492(6) 1 calc R U P A 2
C18' C 0.511(2) 0.7881(15) 0.1539(7) 0.099(5) Uani 0.492(6) 1 d D U P A 2
H18C H 0.5627 0.7693 0.1220 0.119 Uiso 0.492(6) 1 calc R U P A 2
H18D H 0.4630 0.8433 0.1467 0.119 Uiso 0.492(6) 1 calc R U P A 2
O6' O 0.6104(13) 0.7967(9) 0.1951(4) 0.095(3) Uani 0.492(6) 1 d D U P A 2
C19' C 0.707(2) 0.8646(15) 0.1848(9) 0.126(6) Uani 0.492(6) 1 d D U P A 2
H19C H 0.6571 0.9207 0.1863 0.151 Uiso 0.492(6) 1 calc R U P A 2
H19D H 0.7573 0.8581 0.1510 0.151 Uiso 0.492(6) 1 calc R U P A 2
C20' C 0.812(2) 0.8505(19) 0.2320(7) 0.122(6) Uani 0.492(6) 1 d D U P A 2
H20C H 0.8389 0.7898 0.2358 0.146 Uiso 0.492(6) 1 calc R U P A 2
H20D H 0.9013 0.8855 0.2289 0.146 Uiso 0.492(6) 1 calc R U P A 2
O7 O 0.2905(16) 0.5913(7) 0.0606(5) 0.224(5) Uani 1 1 d . U . . .
H7E H 0.3780 0.6086 0.0639 0.268 Uiso 1 1 d R U . . .
H7F H 0.2328 0.6322 0.0675 0.268 Uiso 1 1 d R U . . .
O8 O 0.2410(12) 0.4508(5) -0.0005(3) 0.155(4) Uani 1 1 d . U . . .
H8E H 0.1786 0.4785 0.0172 0.186 Uiso 1 1 d R U . . .
H8F H 0.2138 0.3990 -0.0009 0.186 Uiso 1 1 d R U . . .
O9 O 0.0412(8) 0.3164(3) 0.0254(2) 0.102(2) Uani 1 1 d . U . . .
H9E H 0.0437 0.2810 0.0504 0.122 Uiso 1 1 d R U . . .
H9F H 0.0389 0.3666 0.0379 0.122 Uiso 1 1 d R U . . .
O10 O 0.0283(10) 0.7141(4) 0.0769(3) 0.137(3) Uani 1 1 d . U . . .
H10E H 0.0056 0.7031 0.0456 0.164 Uiso 1 1 d R U . . .
H10F H 0.0011 0.6726 0.0959 0.164 Uiso 1 1 d R U . . .
O11 O 0.044(2) 0.9617(7) 0.4344(4) 0.287(10) Uani 1 1 d . . . . .
H11G H 0.1230 0.9807 0.4472 0.344 Uiso 1 1 d R U . . .
H11H H 0.0638 0.9299 0.4085 0.344 Uiso 1 1 d R U . . .
O12 O 0.4357(15) 0.1117(6) 0.4389(4) 0.196(5) Uani 1 1 d . U . . .
H12G H 0.5278 0.1064 0.4420 0.235 Uiso 1 1 d R U . . .
H12H H 0.4129 0.1012 0.4075 0.235 Uiso 1 1 d R U . . .
O13 O -0.044(2) 0.5831(7) 0.1361(5) 0.274(8) Uani 1 1 d . U . . .
H13G H -0.0492 0.5551 0.1078 0.329 Uiso 1 1 d R U . . .
H13H H -0.0079 0.5504 0.1592 0.329 Uiso 1 1 d R U . . .
O14 O 0.352(2) 0.0830(11) 0.3340(5) 0.343(11) Uani 1 1 d . U . . .
H14G H 0.4366 0.0724 0.3458 0.411 Uiso 1 1 d R U . . .
H14H H 0.3522 0.1317 0.3195 0.411 Uiso 1 1 d R U . . .
O15 O 0.310(2) 0.5415(13) 0.3086(9) 0.341(8) Uani 1 1 d . U . . .
H15G H 0.2831 0.4930 0.2974 0.409 Uiso 1 1 d R U . . .
H15H H 0.2662 0.5802 0.2916 0.409 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C22 2.052(6) . ?
Cr1 C24 2.053(7) . ?
Cr1 C25 2.059(5) . ?
Cr1 C21 2.060(5) . ?
Cr1 C23 2.064(6) . ?
Cr1 C26 2.072(7) . ?
Co1 N1 2.072(5) . ?
Co1 N1 2.072(5) 3_675 ?
Co1 O1 2.148(10) 3_675 ?
Co1 O1 2.148(10) . ?
Co1 N7 2.229(8) . ?
Co1 N7 2.229(8) 3_675 ?
Co1 O2 2.289(10) . ?
Co1 O2 2.289(10) 3_675 ?
Co1 N8 2.289(9) 3_675 ?
Co1 N8 2.289(9) . ?
Co1 O3 2.315(8) 3_675 ?
Co1 O3 2.315(8) . ?
Co2 N6 2.026(6) 2_645 ?
Co2 N2 2.055(6) . ?
Co2 N10' 2.142(14) . ?
Co2 N10 2.143(12) . ?
Co2 O4' 2.198(14) . ?
Co2 O6 2.198(11) . ?
Co2 O5 2.206(12) . ?
Co2 O5' 2.214(13) . ?
Co2 O6' 2.217(12) . ?
Co2 N9' 2.255(11) . ?
Co2 O4 2.260(11) . ?
Co2 N9 2.291(11) . ?
N1 C21 1.139(7) . ?
N2 C22 1.145(8) . ?
N3 C23 1.154(8) . ?
N4 C24 1.122(10) . ?
N5 C25 1.143(7) . ?
N6 C26 1.128(9) . ?
N6 Co2 2.026(6) 2_655 ?
N7 C1 1.401(11) . ?
N7 C10 1.403(10) . ?
N8 C4 1.390(11) . ?
N8 C5 1.404(10) . ?
O1 C8 1.115(17) 3_675 ?
O1 C7 1.213(15) 3_675 ?
O1 O3 1.353(12) 3_675 ?
O1 C2 1.383(10) . ?
O1 C3 1.388(10) . ?
O1 O2 1.405(14) 3_675 ?
O2 C2 0.986(19) 3_675 ?
O2 C1 1.129(19) 3_675 ?
O2 C7 1.406(9) . ?
O2 O1 1.405(14) 3_675 ?
O2 C6 1.412(11) . ?
O2 N7 1.577(13) 3_675 ?
O3 C3 1.00(2) 3_675 ?
O3 C4 1.14(2) 3_675 ?
O3 O1 1.353(12) 3_675 ?
O3 C9 1.396(10) . ?
O3 C8 1.411(10) . ?
O3 N8 1.609(12) 3_675 ?
C1 C2 1.552(14) . ?
C3 C4 1.536(14) . ?
C5 C6 1.549(14) . ?
C7 C8 1.552(13) . ?
C9 C10 1.551(14) . ?
N9 C20 1.395(10) . ?
N9 C11 1.398(11) . ?
C11 C12 1.543(13) . ?
C12 O4 1.406(10) . ?
O4 C13 1.397(10) . ?
C13 C14 1.555(13) . ?
C14 N10 1.396(10) . ?
N10 C15 1.389(11) . ?
C15 C16 1.537(13) . ?
C16 O5 1.407(10) . ?
O5 C17 1.407(10) . ?
C17 C18 1.550(13) . ?
C18 O6 1.403(10) . ?
O6 C19 1.407(10) . ?
C19 C20 1.550(13) . ?
N9' C11' 1.404(10) . ?
N9' C20' 1.404(11) . ?
C11' C12' 1.547(13) . ?
C12' O4' 1.402(10) . ?
O4' C13' 1.380(10) . ?
C13' C14' 1.535(13) . ?
C14' N10' 1.384(10) . ?
N10' C15' 1.402(11) . ?
C15' C16' 1.552(13) . ?
C16' O5' 1.408(10) . ?
O5' C17' 1.388(10) . ?
C17' C18' 1.546(13) . ?
C18' O6' 1.400(10) . ?
O6' C19' 1.407(10) . ?
C19' C20' 1.561(13) . ?

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
C22 Cr1 C24 87.6(3) . . ?
C22 Cr1 C25 174.9(3) . . ?
C24 Cr1 C25 94.2(3) . . ?
C22 Cr1 C21 89.2(2) . . ?
C24 Cr1 C21 176.6(3) . . ?
C25 Cr1 C21 88.9(2) . . ?
C22 Cr1 C23 90.8(3) . . ?
C24 Cr1 C23 94.6(3) . . ?
C25 Cr1 C23 93.9(2) . . ?
C21 Cr1 C23 86.6(2) . . ?
C22 Cr1 C26 88.5(3) . . ?
C24 Cr1 C26 90.9(3) . . ?
C25 Cr1 C26 86.7(3) . . ?
C21 Cr1 C26 87.9(2) . . ?
C23 Cr1 C26 174.4(3) . . ?
N1 Co1 N1 180.0 . 3_675 ?
N1 Co1 O1 91.3(4) . 3_675 ?
N1 Co1 O1 88.7(4) 3_675 3_675 ?
N1 Co1 O1 88.7(4) . . ?
N1 Co1 O1 91.3(4) 3_675 . ?
O1 Co1 O1 180.0 3_675 . ?
N1 Co1 N7 92.4(3) . . ?
N1 Co1 N7 87.6(3) 3_675 . ?
O1 Co1 N7 104.3(3) 3_675 . ?
O1 Co1 N7 75.7(3) . . ?
N1 Co1 N7 87.6(3) . 3_675 ?
N1 Co1 N7 92.4(3) 3_675 3_675 ?
O1 Co1 N7 75.7(3) 3_675 3_675 ?
O1 Co1 N7 104.3(3) . 3_675 ?
N7 Co1 N7 180.0(5) . 3_675 ?
N1 Co1 O2 98.7(3) . . ?
N1 Co1 O2 81.3(3) 3_675 . ?
O1 Co1 O2 143.3(4) . . ?
N7 Co1 O2 139.2(3) . . ?
N1 Co1 O2 81.3(3) . 3_675 ?
N1 Co1 O2 98.7(3) 3_675 3_675 ?
O1 Co1 O2 143.3(4) 3_675 3_675 ?
N7 Co1 O2 139.2(3) 3_675 3_675 ?
O2 Co1 O2 180.0 . 3_675 ?
N1 Co1 N8 93.5(3) . 3_675 ?
N1 Co1 N8 86.5(3) 3_675 3_675 ?
O1 Co1 N8 73.8(3) 3_675 3_675 ?
O1 Co1 N8 106.2(3) . 3_675 ?
N7 Co1 N8 149.5(3) 3_675 3_675 ?
O2 Co1 N8 109.2(3) . 3_675 ?
O2 Co1 N8 70.8(3) 3_675 3_675 ?
N1 Co1 N8 86.5(3) . . ?
N1 Co1 N8 93.5(3) 3_675 . ?
O1 Co1 N8 106.2(3) 3_675 . ?
O1 Co1 N8 73.8(3) . . ?
N7 Co1 N8 149.5(3) . . ?
O2 Co1 N8 70.8(3) . . ?
O2 Co1 N8 109.2(3) 3_675 . ?
N8 Co1 N8 180.0(5) 3_675 . ?
N1 Co1 O3 96.8(2) . 3_675 ?
N1 Co1 O3 83.2(2) 3_675 3_675 ?
O1 Co1 O3 144.9(3) 3_675 3_675 ?
N7 Co1 O3 109.3(3) . 3_675 ?
N7 Co1 O3 70.7(3) 3_675 3_675 ?
O2 Co1 O3 108.2(3) . 3_675 ?
O2 Co1 O3 71.8(3) 3_675 3_675 ?
N8 Co1 O3 139.1(3) 3_675 3_675 ?
N1 Co1 O3 83.2(2) . . ?
N1 Co1 O3 96.8(2) 3_675 . ?
O1 Co1 O3 144.9(3) . . ?
N7 Co1 O3 70.7(3) . . ?
N7 Co1 O3 109.3(3) 3_675 . ?
O2 Co1 O3 71.8(3) . . ?
O2 Co1 O3 108.2(3) 3_675 . ?
N8 Co1 O3 139.1(3) . . ?
O3 Co1 O3 180.0(4) 3_675 . ?
N6 Co2 N2 177.5(3) 2_645 . ?
N6 Co2 N10' 94.2(6) 2_645 . ?
N2 Co2 N10' 86.7(6) . . ?
N6 Co2 N10 89.8(6) 2_645 . ?
N2 Co2 N10 92.2(6) . . ?
N6 Co2 O4' 91.2(6) 2_645 . ?
N2 Co2 O4' 91.2(6) . . ?
N10' Co2 O4' 74.9(5) . . ?
N6 Co2 O6 91.9(5) 2_645 . ?
N2 Co2 O6 87.4(5) . . ?
N10 Co2 O6 146.7(5) . . ?
N6 Co2 O5 82.2(6) 2_645 . ?
N2 Co2 O5 99.8(6) . . ?
N10 Co2 O5 74.4(5) . . ?
O6 Co2 O5 72.9(5) . . ?
N6 Co2 O5' 96.4(5) 2_645 . ?
N2 Co2 O5' 81.6(5) . . ?
N10' Co2 O5' 70.9(5) . . ?
O4' Co2 O5' 145.4(5) . . ?
N6 Co2 O6' 87.2(4) 2_645 . ?
N2 Co2 O6' 90.7(4) . . ?
N10' Co2 O6' 141.8(5) . . ?
O4' Co2 O6' 143.3(5) . . ?
O5' Co2 O6' 71.0(4) . . ?
N6 Co2 N9' 88.5(5) 2_645 . ?
N2 Co2 N9' 92.1(5) . . ?
N10' Co2 N9' 147.3(5) . . ?
O4' Co2 N9' 72.5(5) . . ?
O5' Co2 N9' 141.2(4) . . ?
O6' Co2 N9' 70.8(4) . . ?
N6 Co2 O4 86.6(5) 2_645 . ?
N2 Co2 O4 92.5(5) . . ?
N10 Co2 O4 72.6(4) . . ?
O6 Co2 O4 140.6(4) . . ?
O5 Co2 O4 145.2(5) . . ?
N6 Co2 N9 85.7(4) 2_645 . ?
N2 Co2 N9 91.8(3) . . ?
N10 Co2 N9 142.6(4) . . ?
O6 Co2 N9 70.6(4) . . ?
O5 Co2 N9 141.0(5) . . ?
O4 Co2 N9 70.1(4) . . ?
C21 N1 Co1 159.3(4) . . ?
C22 N2 Co2 160.2(7) . . ?
C26 N6 Co2 173.1(7) . 2_655 ?
C1 N7 C10 120.3(13) . . ?
C1 N7 Co1 115.1(8) . . ?
C10 N7 Co1 116.6(9) . . ?
C4 N8 C5 112.1(14) . . ?
C4 N8 Co1 114.1(11) . . ?
C5 N8 Co1 114.6(9) . . ?
C8 O1 C7 83.5(10) 3_675 3_675 ?
C8 O1 O3 69.0(7) 3_675 3_675 ?
C7 O1 O3 134.2(11) 3_675 3_675 ?
C8 O1 C2 94.0(12) 3_675 . ?
C7 O1 C2 33.8(12) 3_675 . ?
O3 O1 C2 162.2(12) 3_675 . ?
C7 O1 C3 103.1(13) 3_675 . ?
C2 O1 C3 119.7(14) . . ?
C8 O1 O2 133.9(11) 3_675 3_675 ?
C7 O1 O2 64.5(7) 3_675 3_675 ?
O3 O1 O2 156.3(9) 3_675 3_675 ?
C3 O1 O2 160.0(13) . 3_675 ?
C8 O1 Co1 144.7(10) 3_675 . ?
C7 O1 Co1 131.2(9) 3_675 . ?
O3 O1 Co1 79.2(6) 3_675 . ?
C2 O1 Co1 118.5(10) . . ?
C3 O1 Co1 121.0(11) . . ?
O2 O1 Co1 77.1(6) 3_675 . ?
C2 O2 C1 94.2(12) 3_675 3_675 ?
C1 O2 C7 100.2(13) 3_675 . ?
C2 O2 O1 68.1(9) 3_675 3_675 ?
C1 O2 O1 148.7(16) 3_675 3_675 ?
C7 O2 O1 51.1(7) . 3_675 ?
C2 O2 C6 105.4(14) 3_675 . ?
C7 O2 C6 110.8(12) . . ?
O1 O2 C6 155.8(15) 3_675 . ?
C2 O2 N7 151.5(17) 3_675 3_675 ?
C7 O2 N7 134.8(10) . 3_675 ?
O1 O2 N7 128.4(8) 3_675 3_675 ?
C2 O2 Co1 134.2(11) 3_675 . ?
C1 O2 Co1 126.5(10) 3_675 . ?
C7 O2 Co1 110.9(7) . . ?
O1 O2 Co1 66.2(5) 3_675 . ?
C6 O2 Co1 116.6(11) . . ?
N7 O2 Co1 67.6(4) 3_675 . ?
C3 O3 C4 91.6(13) 3_675 3_675 ?
C3 O3 O1 70.4(8) 3_675 3_675 ?
C4 O3 O1 157.2(16) 3_675 3_675 ?
C3 O3 C9 95.1(14) 3_675 . ?
O1 O3 C9 145.5(11) 3_675 . ?
C4 O3 C8 113.2(12) 3_675 . ?
C9 O3 C8 113.0(11) . . ?
C3 O3 N8 138.1(16) 3_675 3_675 ?
C4 O3 N8 57.8(7) 3_675 3_675 ?
O1 O3 N8 128.2(8) 3_675 3_675 ?
C8 O3 N8 145.0(10) . 3_675 ?
C3 O3 Co1 134.3(11) 3_675 . ?
C4 O3 Co1 126.5(9) 3_675 . ?
O1 O3 Co1 65.7(5) 3_675 . ?
C9 O3 Co1 114.1(8) . . ?
C8 O3 Co1 111.7(8) . . ?
N8 O3 Co1 68.7(4) 3_675 . ?
N7 C1 C2 114.8(13) . . ?
O1 C2 C1 112.4(14) . . ?
O1 C3 C4 113.0(17) . . ?
N8 C4 C3 113.5(17) . . ?
N8 C5 C6 106.4(15) . . ?
O2 C6 C5 107.1(14) . . ?
O2 C7 C8 103.3(10) . . ?
O3 C8 C7 105.8(10) . . ?
O3 C9 C10 104.0(12) . . ?
N7 C10 C9 107.0(12) . . ?
N1 C21 Cr1 173.0(4) . . ?
N2 C22 Cr1 176.8(6) . . ?
N3 C23 Cr1 173.6(5) . . ?
N4 C24 Cr1 176.1(7) . . ?
N5 C25 Cr1 174.7(5) . . ?
N6 C26 Cr1 177.3(7) . . ?
C20 N9 C11 110.5(14) . . ?
C20 N9 Co2 111.2(11) . . ?
C11 N9 Co2 113.9(11) . . ?
N9 C11 C12 107.7(14) . . ?
O4 C12 C11 111.8(14) . . ?
C13 O4 C12 114.0(15) . . ?
C13 O4 Co2 114.3(12) . . ?
C12 O4 Co2 119.0(10) . . ?
O4 C13 C14 97.5(14) . . ?
N10 C14 C13 114.1(16) . . ?
C15 N10 C14 120.5(15) . . ?
C15 N10 Co2 113.5(13) . . ?
C14 N10 Co2 114.0(11) . . ?
N10 C15 C16 103.4(15) . . ?
O5 C16 C15 106.2(16) . . ?
C16 O5 C17 121.9(16) . . ?
C16 O5 Co2 111.0(12) . . ?
C17 O5 Co2 114.2(13) . . ?
O5 C17 C18 102.4(16) . . ?
O6 C18 C17 104.7(17) . . ?
C18 O6 C19 108.7(15) . . ?
C18 O6 Co2 112.2(12) . . ?
C19 O6 Co2 119.9(10) . . ?
O6 C19 C20 100.4(14) . . ?
N9 C20 C19 107.7(14) . . ?
C11' N9' C20' 116.2(15) . . ?
C11' N9' Co2 116.2(11) . . ?
C20' N9' Co2 111.6(12) . . ?
N9' C11' C12' 108.6(14) . . ?
O4' C12' C11' 115.1(15) . . ?
C13' O4' C12' 120.2(15) . . ?
C13' O4' Co2 121.5(11) . . ?
C12' O4' Co2 118.1(11) . . ?
O4' C13' C14' 105.1(14) . . ?
N10' C14' C13' 119.9(15) . . ?
C14' N10' C15' 118.8(15) . . ?
C14' N10' Co2 114.4(12) . . ?
C15' N10' Co2 118.3(14) . . ?
N10' C15' C16' 97.6(16) . . ?
O5' C16' C15' 108.4(16) . . ?
C17' O5' C16' 125.8(17) . . ?
C17' O5' Co2 119.2(13) . . ?
C16' O5' Co2 114.1(12) . . ?
O5' C17' C18' 101.4(16) . . ?
O6' C18' C17' 107.4(16) . . ?
C18' O6' C19' 109.7(15) . . ?
C18' O6' Co2 112.9(12) . . ?
C19' O6' Co2 110.4(13) . . ?
O6' C19' C20' 97.6(15) . . ?
N9' C20' C19' 100.6(15) . . ?

_refine_diff_density_max         1.398
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.123


# start Validation Reply Form
_vrf_PLAT415_CrCo                
;
PROBLEM: Short Inter D-H..H-X
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT417_CrCo                
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT420_CrCo                
;
PROBLEM: D-H Without Acceptor O11    H11H ... Please Check
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT242_CrCo                
;
PROBLEM:  Low MainMol Ueq as Compared to Neighbors of Co2 Check
RESPONSE: The U(eq) value of an atom is compared with the average U(eq) for 
to non-hydrogen atoms bonded to it. Large differences may indicate that 
the wrong atom type was assigned. Since the compound 1 is isostructural to 2, 
the atom type of Co2 is undoubtedly correct in our case. 
The severe disorder of our structure and the low site occupancy of the 
coordination atoms might cause their low Ueq compared to the metal ion Co2.
;
