# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1884186'
loop_
_audit_author_name
_audit_author_address
'Vladimir Stilinovic' 'University of Zagreb'
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O29      ..O32     .       2.49 Ang.  
RESPONSE: The water molecules are severely disordered and many of them are
present only with partial occupancy. This causes artificial 'close contacts'.
;

_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      17.16 Check 

RESPONSE: The hydrogen atoms located on the solvent water molecules could not 
have been located from the electron difference map, nor could their positions 
be unequivocally determined from a tentative hydrogen bonding scheme and were 
thus omitted from the model. 
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       CL1      0.174 Check 
RESPONSE: The occupancy of Cl must be 1 because of charge balance. The
large Ueq is probably due to the overall disorder in the anion/water part 
of the structure.
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O26 Check 
RESPONSE: The atom coresponds to one of the solvent water molecules whose
hydrogen atoms could not be located (see above).
;
# end Validation Reply Form


_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            'C12 H65.50 Cl Co2 Mo7 N12 Na O32.75'
_chemical_formula_weight         1750.14

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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                   12.3901(5)
_cell_length_b                   17.3180(7)
_cell_length_c                   24.312(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.740(5)
_cell_angle_gamma                90
_cell_volume                     5190.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17924
_cell_measurement_theta_min      3.8711
_cell_measurement_theta_max      41.0626


_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_F_000             3438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_T_min  0.51457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            31597
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.746
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11207
_reflns_number_gt                7615
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'

_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)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11207
_refine_ls_number_parameters     761
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.968
_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
N2 N -0.0702(5) 0.7587(3) 0.0206(2) 0.0401(13) Uani 1 1 d . . . . .
H2A H -0.0578 0.7610 -0.0148 0.048 Uiso 1 1 calc R U . . .
H2B H -0.1094 0.7166 0.0254 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0702(7) 0.5940(4) 0.0946(3) 0.059(2) Uani 1 1 d . . . . .
H3A H 0.1434 0.5904 0.1128 0.071 Uiso 1 1 calc R U . . .
H3B H 0.0295 0.5495 0.1052 0.071 Uiso 1 1 calc R U . . .
C1 C -0.1155(7) 0.8345(5) 0.0976(4) 0.063(2) Uani 1 1 d . . . . .
H1A H -0.1427 0.8838 0.1092 0.075 Uiso 1 1 calc R U . . .
H1B H -0.1548 0.7936 0.1142 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0732(7) 0.5950(4) 0.0346(3) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.0006 0.5890 0.0161 0.071 Uiso 1 1 calc R U . . .
H4B H 0.1180 0.5532 0.0232 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2638(7) 0.8284(5) 0.0989(3) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.3405 0.8249 0.1112 0.071 Uiso 1 1 calc R U . . .
H5B H 0.2337 0.8723 0.1169 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2472(7) 0.8375(5) 0.0375(3) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.2764 0.8865 0.0265 0.072 Uiso 1 1 calc R U . . .
H6B H 0.2829 0.7961 0.0194 0.072 Uiso 1 1 calc R U . . .
C2 C -0.1305(7) 0.8279(4) 0.0353(3) 0.059(2) Uani 1 1 d . . . . .
H2C H -0.2068 0.8228 0.0224 0.071 Uiso 1 1 calc R U . . .
H2D H -0.1023 0.8735 0.0184 0.071 Uiso 1 1 calc R U . . .
O30 O -0.4351(14) 0.9011(9) 0.0758(7) 0.169(7) Uani 0.62 1 d . . P . .
Na1 Na 0.0037(2) 0.98971(14) 0.74751(11) 0.0403(6) Uani 1 1 d . . . . .
Cl1 Cl 0.3861(4) 0.6520(2) 0.0575(2) 0.1747(18) Uani 1 1 d . . . . .
O26 O 0.2281(5) 0.3463(3) 0.9367(3) 0.086(2) Uani 1 1 d . . . . .
O31 O -0.0921(6) 0.7716(5) 0.7067(3) 0.102(2) Uani 1 1 d . . . . .
O28 O -0.0804(6) 1.0195(4) 0.9291(4) 0.109(3) Uani 1 1 d . . . . .
O27 O -0.3037(6) 0.9423(5) 0.7595(5) 0.119(4) Uani 0.83 1 d . . P . .
O29 O -0.4188(10) 0.7407(6) 0.0917(5) 0.133(4) Uani 0.81 1 d . . P . .
O25 O 0.4774(8) 0.9138(7) 0.9622(6) 0.143(5) Uani 0.77 1 d . . P . .
Co22 Co -0.3994(6) 0.6532(4) 0.8288(4) 0.049(2) Uani 0.55 1 d D U P A 1
N22 N -0.290(2) 0.6549(16) 0.7754(9) 0.064(8) Uani 0.55 1 d D U P A 1
H22A H -0.2874 0.7013 0.7599 0.076 Uiso 0.55 1 calc R U P A 1
H22B H -0.2242 0.6446 0.7925 0.076 Uiso 0.55 1 calc R U P A 1
N25 N -0.5080(18) 0.6365(10) 0.8800(8) 0.042(4) Uani 0.55 1 d D . P A 1
H25A H -0.5161 0.6799 0.8988 0.050 Uiso 0.55 1 calc R U P A 1
H25B H -0.5712 0.6259 0.8609 0.050 Uiso 0.55 1 calc R U P A 1
N24 N -0.3246(16) 0.7315(10) 0.8782(6) 0.031(4) Uani 0.55 1 d D U P A 1
H24A H -0.3499 0.7304 0.9112 0.037 Uiso 0.55 1 calc R U P A 1
H24B H -0.2536 0.7221 0.8827 0.037 Uiso 0.55 1 calc R U P A 1
N21 N -0.4798(12) 0.5758(9) 0.7816(6) 0.032(4) Uani 0.55 1 d D U P A 1
H21A H -0.4844 0.5316 0.7999 0.038 Uiso 0.55 1 calc R U P A 1
H21B H -0.5466 0.5925 0.7711 0.038 Uiso 0.55 1 calc R U P A 1
N26 N -0.319(2) 0.5763(12) 0.8755(7) 0.047(5) Uani 0.55 1 d D U P A 1
H26A H -0.3230 0.5312 0.8579 0.057 Uiso 0.55 1 calc R U P A 1
H26B H -0.2501 0.5903 0.8805 0.057 Uiso 0.55 1 calc R U P A 1
N23 N -0.4859(16) 0.7388(8) 0.7960(7) 0.042(4) Uani 0.55 1 d D . P A 1
H23A H -0.4715 0.7454 0.7612 0.050 Uiso 0.55 1 calc R U P A 1
H23B H -0.5561 0.7275 0.7957 0.050 Uiso 0.55 1 calc R U P A 1
C23 C -0.4628(8) 0.8099(6) 0.8267(5) 0.040(3) Uani 0.55 1 d D U P A 1
H23C H -0.5100 0.8139 0.8561 0.048 Uiso 0.55 1 calc R U P A 1
H23D H -0.4767 0.8539 0.8023 0.048 Uiso 0.55 1 calc R U P A 1
C24 C -0.3465(8) 0.8105(7) 0.8509(6) 0.045(3) Uani 0.55 1 d D . P A 1
H24C H -0.3344 0.8515 0.8780 0.054 Uiso 0.55 1 calc R U P A 1
H24D H -0.2989 0.8188 0.8221 0.054 Uiso 0.55 1 calc R U P A 1
C25 C -0.4803(9) 0.5737(6) 0.9192(5) 0.037(3) Uani 0.55 1 d D . P A 1
H25C H -0.5111 0.5257 0.9043 0.044 Uiso 0.55 1 calc R U P A 1
H25D H -0.5110 0.5842 0.9537 0.044 Uiso 0.55 1 calc R U P A 1
C26 C -0.3594(9) 0.5657(7) 0.9301(5) 0.044(3) Uani 0.55 1 d D U P A 1
H26C H -0.3298 0.6048 0.9559 0.052 Uiso 0.55 1 calc R U P A 1
H26D H -0.3399 0.5151 0.9450 0.052 Uiso 0.55 1 calc R U P A 1
C22 C -0.3196(16) 0.5960(11) 0.7329(8) 0.091(6) Uani 0.55 1 d D U P A 1
H22C H -0.3146 0.6193 0.6969 0.110 Uiso 0.55 1 calc R U P A 1
H22D H -0.2663 0.5549 0.7372 0.110 Uiso 0.55 1 calc R U P A 1
C21 C -0.4191(14) 0.5642(11) 0.7330(7) 0.078(5) Uani 0.55 1 d D U P A 1
H21C H -0.4117 0.5091 0.7277 0.093 Uiso 0.55 1 calc R U P A 1
H21D H -0.4637 0.5838 0.7009 0.093 Uiso 0.55 1 calc R U P A 1
O36 O -0.4426(10) 0.4246(5) 0.8338(5) 0.072(3) Uani 0.55 1 d . . P B 1
O32 O -0.4448(8) 0.7502(5) 0.9892(5) 0.072(3) Uani 0.55 1 d . U P C 1
O34 O -0.3296(12) 0.8008(7) 0.7065(6) 0.106(5) Uani 0.55 1 d . . P D 1
Co21 Co -0.4009(5) 0.6519(3) 0.8254(4) 0.0300(19) Uani 0.45 1 d D . P E 2
N13 N -0.299(2) 0.6565(15) 0.7666(10) 0.040(6) Uani 0.45 1 d D U P E 2
H13A H -0.2312 0.6577 0.7825 0.048 Uiso 0.45 1 calc R U P E 2
H13B H -0.3067 0.6138 0.7462 0.048 Uiso 0.45 1 calc R U P E 2
N11 N -0.475(3) 0.5645(12) 0.7839(12) 0.082(12) Uani 0.45 1 d D U P E 2
H11A H -0.5461 0.5746 0.7780 0.098 Uiso 0.45 1 calc R U P E 2
H11B H -0.4496 0.5597 0.7513 0.098 Uiso 0.45 1 calc R U P E 2
N12 N -0.317(2) 0.5667(11) 0.8628(8) 0.026(4) Uani 0.45 1 d D U P E 2
H12A H -0.2469 0.5761 0.8628 0.031 Uiso 0.45 1 calc R U P E 2
H12B H -0.3325 0.5638 0.8978 0.031 Uiso 0.45 1 calc R U P E 2
N14 N -0.478(2) 0.7312(13) 0.7792(8) 0.044(6) Uani 0.45 1 d D U P E 2
H14A H -0.5487 0.7198 0.7749 0.053 Uiso 0.45 1 calc R U P E 2
H14B H -0.4708 0.7766 0.7963 0.053 Uiso 0.45 1 calc R U P E 2
N15 N -0.318(2) 0.7369(14) 0.8625(8) 0.041(6) Uani 0.45 1 d D U P E 2
H15A H -0.2470 0.7260 0.8667 0.049 Uiso 0.45 1 calc R U P E 2
H15B H -0.3277 0.7807 0.8435 0.049 Uiso 0.45 1 calc R U P E 2
N16 N -0.503(2) 0.6581(12) 0.8823(10) 0.038(6) Uani 0.45 1 d D U P E 2
H16A H -0.5710 0.6567 0.8664 0.046 Uiso 0.45 1 calc R U P E 2
H16B H -0.4933 0.6181 0.9052 0.046 Uiso 0.45 1 calc R U P E 2
C16 C -0.4835(15) 0.7323(10) 0.9138(9) 0.076(6) Uiso 0.45 1 d D . P E 2
H16C H -0.5077 0.7284 0.9504 0.092 Uiso 0.45 1 calc R U P E 2
H16D H -0.5207 0.7750 0.8943 0.092 Uiso 0.45 1 calc R U P E 2
C15 C -0.3620(16) 0.7426(14) 0.9170(9) 0.092(7) Uani 0.45 1 d D U P E 2
H15C H -0.3434 0.7928 0.9330 0.111 Uiso 0.45 1 calc R U P E 2
H15D H -0.3277 0.7037 0.9416 0.111 Uiso 0.45 1 calc R U P E 2
C14 C -0.438(2) 0.7374(16) 0.7247(11) 0.117(10) Uani 0.45 1 d D U P E 2
H14C H -0.4553 0.7880 0.7091 0.141 Uiso 0.45 1 calc R U P E 2
H14D H -0.4730 0.6989 0.7000 0.141 Uiso 0.45 1 calc R U P E 2
C13 C -0.318(2) 0.7256(17) 0.7297(14) 0.142(12) Uani 0.45 1 d D U P E 2
H13C H -0.2806 0.7705 0.7460 0.170 Uiso 0.45 1 calc R U P E 2
H13D H -0.2931 0.7159 0.6938 0.170 Uiso 0.45 1 calc R U P E 2
C12 C -0.3442(17) 0.4925(12) 0.8348(10) 0.091(7) Uani 0.45 1 d D U P E 2
H12C H -0.3008 0.4862 0.8040 0.109 Uiso 0.45 1 calc R U P E 2
H12D H -0.3280 0.4502 0.8604 0.109 Uiso 0.45 1 calc R U P E 2
C11 C -0.4596(17) 0.4917(14) 0.8146(11) 0.097(7) Uani 0.45 1 d D U P E 2
H11C H -0.5044 0.4898 0.8451 0.116 Uiso 0.45 1 calc R U P E 2
H11D H -0.4768 0.4477 0.7906 0.116 Uiso 0.45 1 calc R U P E 2
O35 O -0.423(2) 0.5281(12) 0.6846(12) 0.163(10) Uani 0.42 1 d . . P F 2
O33 O -0.469(2) 0.8771(14) 0.8278(12) 0.088(10) Uani 0.23 1 d . . P G 2
O37 O -0.5349(16) 0.5534(11) 0.9654(10) 0.147(8) Uani 0.45 1 d . . P H 2
Mo4 Mo 0.21331(3) 0.74154(3) 0.88074(2) 0.02083(11) Uani 1 1 d . . . . .
Mo2 Mo -0.02587(4) 0.64515(3) 0.86583(2) 0.02431(12) Uani 1 1 d . . . . .
Mo3 Mo 0.21323(4) 0.64623(3) 0.75872(2) 0.02365(12) Uani 1 1 d . . . . .
Mo5 Mo -0.02969(4) 0.83407(3) 0.86044(2) 0.02502(12) Uani 1 1 d . . . . .
Mo6 Mo 0.22260(4) 0.83502(3) 0.75941(2) 0.02467(12) Uani 1 1 d . . . . .
Mo1 Mo 0.19174(4) 0.54630(3) 0.86886(2) 0.02557(13) Uani 1 1 d . . . . .
Mo7 Mo 0.18926(4) 0.93483(3) 0.86689(2) 0.02791(13) Uani 1 1 d . . . . .
O6 O 0.1232(3) 0.65029(19) 0.82830(15) 0.0216(8) Uani 1 1 d . . . . .
O14 O 0.2870(3) 0.73938(19) 0.81604(15) 0.0231(8) Uani 1 1 d . . . . .
O16 O 0.1236(3) 0.8291(2) 0.82713(16) 0.0240(8) Uani 1 1 d . . . . .
O2 O 0.1241(3) 0.4735(2) 0.83113(18) 0.0346(10) Uani 1 1 d . . . . .
O5 O 0.0736(3) 0.5775(2) 0.90978(17) 0.0276(9) Uani 1 1 d . . . . .
O9 O 0.2892(3) 0.5760(2) 0.81664(17) 0.0288(9) Uani 1 1 d . . . . .
O8 O 0.1268(3) 0.5819(2) 0.72336(17) 0.0345(10) Uani 1 1 d . . . . .
O7 O 0.2707(3) 0.6617(2) 0.91611(17) 0.0301(9) Uani 1 1 d . . . . .
O20 O 0.2902(3) 0.9039(2) 0.81600(17) 0.0314(9) Uani 1 1 d . . . . .
O13 O 0.1481(3) 0.7401(2) 0.73082(15) 0.0253(8) Uani 1 1 d . . . . .
O22 O -0.0841(3) 0.8967(2) 0.81016(18) 0.0350(10) Uani 1 1 d . . . . .
O11 O -0.0689(3) 0.7373(2) 0.82393(16) 0.0268(8) Uani 1 1 d . . . . .
O10 O 0.3283(3) 0.6463(2) 0.72371(17) 0.0342(10) Uani 1 1 d . . . . .
O18 O 0.0698(3) 0.9045(2) 0.90613(16) 0.0300(9) Uani 1 1 d . . . . .
O12 O 0.0737(3) 0.7413(2) 0.90742(15) 0.0234(8) Uani 1 1 d . . . . .
O17 O 0.2706(3) 0.8222(2) 0.91486(16) 0.0310(9) Uani 1 1 d . . . . .
O15 O -0.1207(3) 0.8318(2) 0.90992(18) 0.0370(10) Uani 1 1 d . . . . .
O23 O 0.1250(4) 1.0048(2) 0.82661(19) 0.0381(11) Uani 1 1 d . . . . .
O3 O -0.1151(3) 0.6528(2) 0.91562(18) 0.0342(10) Uani 1 1 d . . . . .
O4 O -0.0871(3) 0.5809(2) 0.81863(18) 0.0342(10) Uani 1 1 d . . . . .
O21 O 0.3347(3) 0.8263(2) 0.72269(19) 0.0388(11) Uani 1 1 d . . . . .
O24 O 0.1378(3) 0.8979(2) 0.72144(17) 0.0363(10) Uani 1 1 d . . . . .
O19 O 0.2717(4) 0.9833(2) 0.91692(19) 0.0433(12) Uani 1 1 d . . . . .
O1 O 0.2760(4) 0.5002(2) 0.91906(19) 0.0396(11) Uani 1 1 d . . . . .
Co1 Co 0.06729(8) 0.75280(5) 0.06709(3) 0.0371(2) Uani 1 1 d . . . . .
N4 N 0.1196(5) 0.6712(3) 0.0200(2) 0.0425(14) Uani 1 1 d . . . . .
H4C H 0.0997 0.6818 -0.0154 0.051 Uiso 1 1 calc R U . . .
H4D H 0.1917 0.6690 0.0248 0.051 Uiso 1 1 calc R U . . .
N3 N 0.0177(5) 0.6664(3) 0.1116(2) 0.0424(14) Uani 1 1 d . . . . .
H3C H 0.0358 0.6753 0.1474 0.051 Uiso 1 1 calc R U . . .
H3D H -0.0541 0.6619 0.1060 0.051 Uiso 1 1 calc R U . . .
N6 N 0.1277(5) 0.8345(3) 0.0227(2) 0.0421(14) Uani 1 1 d . . . . .
H6C H 0.1133 0.8243 -0.0132 0.051 Uiso 1 1 calc R U . . .
H6D H 0.0981 0.8799 0.0296 0.051 Uiso 1 1 calc R U . . .
N5 N 0.2078(5) 0.7568(3) 0.1125(2) 0.0416(13) Uani 1 1 d . . . . .
H5C H 0.1976 0.7563 0.1482 0.050 Uiso 1 1 calc R U . . .
H5D H 0.2477 0.7159 0.1055 0.050 Uiso 1 1 calc R U . . .
N1 N 0.0026(5) 0.8278(3) 0.1149(2) 0.0501(15) Uani 1 1 d . . . . .
H1C H 0.0130 0.8124 0.1499 0.060 Uiso 1 1 calc R U . . .
H1D H 0.0342 0.8736 0.1123 0.060 Uiso 1 1 calc 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
N2 C2 1.475(8) . ?
N2 Co1 1.951(6) . ?
C3 C4 1.462(10) . ?
C3 N3 1.490(9) . ?
C1 N1 1.486(10) . ?
C1 C2 1.512(11) . ?
C4 N4 1.495(9) . ?
C5 N5 1.474(8) . ?
C5 C6 1.494(10) . ?
C6 N6 1.489(9) . ?
Na1 O23 2.334(5) . ?
Na1 O2 2.374(5) 2_556 ?
Na1 O8 2.428(5) 2_556 ?
Na1 O24 2.428(5) . ?
Na1 O22 2.536(5) . ?
Na1 O4 2.545(5) 2_556 ?
Na1 Mo7 3.644(3) . ?
Na1 Mo1 3.669(2) 2_556 ?
Co22 N25 1.944(18) . ?
Co22 N26 1.953(15) . ?
Co22 N23 1.953(11) . ?
Co22 N21 1.970(11) . ?
Co22 N22 1.97(2) . ?
Co22 N24 1.978(11) . ?
N22 C22 1.473(18) . ?
N25 C25 1.464(17) . ?
N24 C24 1.53(2) . ?
N21 C21 1.476(17) . ?
N26 C26 1.473(16) . ?
N23 C23 1.453(16) . ?
C23 C24 1.501(10) . ?
C25 C26 1.501(12) . ?
C22 C21 1.35(2) . ?
Co21 N14 1.962(15) . ?
Co21 N15 1.966(15) . ?
Co21 N16 1.970(19) . ?
Co21 N12 1.971(15) . ?
Co21 N11 1.993(17) . ?
Co21 N13 2.000(18) . ?
N13 C13 1.501(19) . ?
N11 C11 1.468(18) . ?
N12 C12 1.477(19) . ?
N14 C14 1.466(18) . ?
N15 C15 1.489(17) . ?
N16 C16 1.504(18) . ?
C16 C15 1.510(17) . ?
C14 C13 1.492(18) . ?
C12 C11 1.464(17) . ?
Mo4 O17 1.740(4) . ?
Mo4 O7 1.741(4) . ?
Mo4 O14 1.897(4) . ?
Mo4 O12 1.907(4) . ?
Mo4 O16 2.224(4) . ?
Mo4 O6 2.255(4) . ?
Mo2 O4 1.720(4) . ?
Mo2 O3 1.724(4) . ?
Mo2 O11 1.940(4) . ?
Mo2 O5 1.942(4) . ?
Mo2 O6 2.142(4) . ?
Mo2 O12 2.251(4) . ?
Mo2 Mo1 3.1884(7) . ?
Mo3 O8 1.716(4) . ?
Mo3 O10 1.732(4) . ?
Mo3 O13 1.909(4) . ?
Mo3 O9 2.021(4) . ?
Mo3 O6 2.119(4) . ?
Mo3 O14 2.264(4) . ?
Mo5 O22 1.720(4) . ?
Mo5 O15 1.729(4) . ?
Mo5 O11 1.935(4) . ?
Mo5 O18 1.992(4) . ?
Mo5 O16 2.140(4) . ?
Mo5 O12 2.287(3) . ?
Mo5 Mo7 3.2161(7) . ?
Mo6 O24 1.717(4) . ?
Mo6 O21 1.731(4) . ?
Mo6 O20 1.946(4) . ?
Mo6 O13 1.976(4) . ?
Mo6 O16 2.152(4) . ?
Mo6 O14 2.249(3) . ?
Mo6 Mo7 3.1941(8) . ?
Mo1 O1 1.721(4) . ?
Mo1 O2 1.726(4) . ?
Mo1 O9 1.908(4) . ?
Mo1 O5 1.927(4) . ?
Mo1 O6 2.184(3) . ?
Mo1 O7 2.459(4) . ?
Mo1 Na1 3.669(3) 2_546 ?
Mo7 O23 1.704(4) . ?
Mo7 O19 1.726(4) . ?
Mo7 O18 1.913(4) . ?
Mo7 O20 1.922(4) . ?
Mo7 O16 2.189(4) . ?
Mo7 O17 2.438(4) . ?
O2 Na1 2.374(5) 2_546 ?
O8 Na1 2.428(5) 2_546 ?
O4 Na1 2.545(5) 2_546 ?
Co1 N1 1.966(6) . ?
Co1 N5 1.967(6) . ?
Co1 N4 1.970(5) . ?
Co1 N6 1.973(5) . ?
Co1 N3 1.979(5) . ?

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
C2 N2 Co1 109.6(4) . . ?
C4 C3 N3 108.7(6) . . ?
N1 C1 C2 107.2(7) . . ?
C3 C4 N4 107.3(6) . . ?
N5 C5 C6 107.0(6) . . ?
N6 C6 C5 105.8(6) . . ?
N2 C2 C1 106.8(6) . . ?
O23 Na1 O2 178.2(2) . 2_556 ?
O23 Na1 O8 94.53(17) . 2_556 ?
O2 Na1 O8 84.39(16) 2_556 2_556 ?
O23 Na1 O24 83.54(16) . . ?
O2 Na1 O24 97.54(17) 2_556 . ?
O8 Na1 O24 178.05(18) 2_556 . ?
O23 Na1 O22 81.69(16) . . ?
O2 Na1 O22 96.71(16) 2_556 . ?
O8 Na1 O22 84.49(16) 2_556 . ?
O24 Na1 O22 94.97(15) . . ?
O23 Na1 O4 100.54(17) . 2_556 ?
O2 Na1 O4 81.07(16) 2_556 2_556 ?
O8 Na1 O4 95.79(15) 2_556 2_556 ?
O24 Na1 O4 84.82(16) . 2_556 ?
O22 Na1 O4 177.72(18) . 2_556 ?
O23 Na1 Mo7 21.54(10) . . ?
O2 Na1 Mo7 158.05(13) 2_556 . ?
O8 Na1 Mo7 108.95(13) 2_556 . ?
O24 Na1 Mo7 69.13(11) . . ?
O22 Na1 Mo7 68.29(11) . . ?
O4 Na1 Mo7 113.68(12) 2_556 . ?
O23 Na1 Mo1 157.91(14) . 2_556 ?
O2 Na1 Mo1 22.31(10) 2_556 2_556 ?
O8 Na1 Mo1 69.00(11) 2_556 2_556 ?
O24 Na1 Mo1 112.93(13) . 2_556 ?
O22 Na1 Mo1 110.07(12) . 2_556 ?
O4 Na1 Mo1 68.00(10) 2_556 2_556 ?
Mo7 Na1 Mo1 177.64(9) . 2_556 ?
N25 Co22 N26 82.5(10) . . ?
N25 Co22 N23 89.3(9) . . ?
N26 Co22 N23 168.6(9) . . ?
N25 Co22 N21 86.0(9) . . ?
N26 Co22 N21 94.2(9) . . ?
N23 Co22 N21 93.1(8) . . ?
N25 Co22 N22 172.3(10) . . ?
N26 Co22 N22 92.9(11) . . ?
N23 Co22 N22 96.1(11) . . ?
N21 Co22 N22 88.2(9) . . ?
N25 Co22 N24 91.5(9) . . ?
N26 Co22 N24 86.3(10) . . ?
N23 Co22 N24 86.1(9) . . ?
N21 Co22 N24 177.3(9) . . ?
N22 Co22 N24 94.4(9) . . ?
C22 N22 Co22 108.0(16) . . ?
C25 N25 Co22 113.3(13) . . ?
C24 N24 Co22 107.3(10) . . ?
C21 N21 Co22 106.9(10) . . ?
C26 N26 Co22 114.3(13) . . ?
C23 N23 Co22 111.2(10) . . ?
N23 C23 C24 109.8(11) . . ?
C23 C24 N24 106.5(10) . . ?
N25 C25 C26 110.3(12) . . ?
N26 C26 C25 104.5(13) . . ?
C21 C22 N22 116.6(17) . . ?
C22 C21 N21 119.0(14) . . ?
N14 Co21 N15 86.7(13) . . ?
N14 Co21 N16 93.0(11) . . ?
N15 Co21 N16 89.0(10) . . ?
N14 Co21 N12 172.6(10) . . ?
N15 Co21 N12 97.0(12) . . ?
N16 Co21 N12 93.5(12) . . ?
N14 Co21 N11 93.8(12) . . ?
N15 Co21 N11 175.4(14) . . ?
N16 Co21 N11 95.6(12) . . ?
N12 Co21 N11 82.0(11) . . ?
N14 Co21 N13 82.6(11) . . ?
N15 Co21 N13 87.6(11) . . ?
N16 Co21 N13 174.5(10) . . ?
N12 Co21 N13 91.2(11) . . ?
N11 Co21 N13 87.9(13) . . ?
C13 N13 Co21 112.7(18) . . ?
C11 N11 Co21 111.3(17) . . ?
C12 N12 Co21 110.8(15) . . ?
C14 N14 Co21 112.2(16) . . ?
C15 N15 Co21 103.6(14) . . ?
C16 N16 Co21 108.7(15) . . ?
N16 C16 C15 103.7(18) . . ?
N15 C15 C16 114(2) . . ?
N14 C14 C13 110(3) . . ?
C14 C13 N13 105(2) . . ?
C11 C12 N12 109(2) . . ?
C12 C11 N11 104(2) . . ?
O17 Mo4 O7 105.96(19) . . ?
O17 Mo4 O14 101.75(17) . . ?
O7 Mo4 O14 100.80(17) . . ?
O17 Mo4 O12 100.40(17) . . ?
O7 Mo4 O12 99.78(18) . . ?
O14 Mo4 O12 144.13(16) . . ?
O17 Mo4 O16 83.57(16) . . ?
O7 Mo4 O16 170.45(16) . . ?
O14 Mo4 O16 77.36(14) . . ?
O12 Mo4 O16 77.49(14) . . ?
O17 Mo4 O6 171.05(16) . . ?
O7 Mo4 O6 82.98(16) . . ?
O14 Mo4 O6 76.68(14) . . ?
O12 Mo4 O6 77.06(14) . . ?
O16 Mo4 O6 87.49(13) . . ?
O4 Mo2 O3 104.3(2) . . ?
O4 Mo2 O11 95.89(18) . . ?
O3 Mo2 O11 98.25(18) . . ?
O4 Mo2 O5 100.97(18) . . ?
O3 Mo2 O5 94.39(19) . . ?
O11 Mo2 O5 155.72(16) . . ?
O4 Mo2 O6 94.83(17) . . ?
O3 Mo2 O6 159.48(17) . . ?
O11 Mo2 O6 86.87(15) . . ?
O5 Mo2 O6 74.48(15) . . ?
O4 Mo2 O12 164.56(18) . . ?
O3 Mo2 O12 89.35(17) . . ?
O11 Mo2 O12 74.72(14) . . ?
O5 Mo2 O12 84.82(15) . . ?
O6 Mo2 O12 72.76(13) . . ?
O4 Mo2 Mo1 89.05(13) . . ?
O3 Mo2 Mo1 128.70(14) . . ?
O11 Mo2 Mo1 129.90(11) . . ?
O5 Mo2 Mo1 34.36(12) . . ?
O6 Mo2 Mo1 43.03(9) . . ?
O12 Mo2 Mo1 87.87(9) . . ?
O8 Mo3 O10 104.9(2) . . ?
O8 Mo3 O13 98.93(18) . . ?
O10 Mo3 O13 99.42(18) . . ?
O8 Mo3 O9 100.47(18) . . ?
O10 Mo3 O9 89.67(18) . . ?
O13 Mo3 O9 155.66(16) . . ?
O8 Mo3 O6 93.99(18) . . ?
O10 Mo3 O6 156.57(18) . . ?
O13 Mo3 O6 91.02(15) . . ?
O9 Mo3 O6 73.11(15) . . ?
O8 Mo3 O14 164.74(17) . . ?
O10 Mo3 O14 90.01(17) . . ?
O13 Mo3 O14 75.05(14) . . ?
O9 Mo3 O14 82.47(14) . . ?
O6 Mo3 O14 72.39(13) . . ?
O22 Mo5 O15 105.8(2) . . ?
O22 Mo5 O11 99.05(18) . . ?
O15 Mo5 O11 98.53(18) . . ?
O22 Mo5 O18 100.77(18) . . ?
O15 Mo5 O18 92.07(19) . . ?
O11 Mo5 O18 154.02(16) . . ?
O22 Mo5 O16 93.19(17) . . ?
O15 Mo5 O16 158.03(18) . . ?
O11 Mo5 O16 89.03(15) . . ?
O18 Mo5 O16 73.29(15) . . ?
O22 Mo5 O12 163.20(17) . . ?
O15 Mo5 O12 90.46(17) . . ?
O11 Mo5 O12 73.94(14) . . ?
O18 Mo5 O12 82.36(14) . . ?
O16 Mo5 O12 71.75(13) . . ?
O22 Mo5 Mo7 87.77(14) . . ?
O15 Mo5 Mo7 125.71(14) . . ?
O11 Mo5 Mo7 131.60(11) . . ?
O18 Mo5 Mo7 33.76(12) . . ?
O16 Mo5 Mo7 42.61(10) . . ?
O12 Mo5 Mo7 85.94(9) . . ?
O24 Mo6 O21 104.9(2) . . ?
O24 Mo6 O20 100.86(18) . . ?
O21 Mo6 O20 96.16(19) . . ?
O24 Mo6 O13 95.72(17) . . ?
O21 Mo6 O13 96.67(18) . . ?
O20 Mo6 O13 155.64(16) . . ?
O24 Mo6 O16 94.39(18) . . ?
O21 Mo6 O16 159.81(18) . . ?
O20 Mo6 O16 74.12(15) . . ?
O13 Mo6 O16 87.00(15) . . ?
O24 Mo6 O14 163.15(17) . . ?
O21 Mo6 O14 89.84(18) . . ?
O20 Mo6 O14 85.25(15) . . ?
O13 Mo6 O14 74.18(14) . . ?
O16 Mo6 O14 72.00(13) . . ?
O24 Mo6 Mo7 88.52(14) . . ?
O21 Mo6 Mo7 130.19(15) . . ?
O20 Mo6 Mo7 34.08(12) . . ?
O13 Mo6 Mo7 130.06(11) . . ?
O16 Mo6 Mo7 43.08(10) . . ?
O14 Mo6 Mo7 87.98(10) . . ?
O1 Mo1 O2 105.4(2) . . ?
O1 Mo1 O9 102.6(2) . . ?
O2 Mo1 O9 98.57(19) . . ?
O1 Mo1 O5 101.6(2) . . ?
O2 Mo1 O5 97.24(18) . . ?
O9 Mo1 O5 146.26(16) . . ?
O1 Mo1 O6 152.10(17) . . ?
O2 Mo1 O6 102.48(17) . . ?
O9 Mo1 O6 73.80(14) . . ?
O5 Mo1 O6 73.77(15) . . ?
O1 Mo1 O7 82.03(17) . . ?
O2 Mo1 O7 172.41(16) . . ?
O9 Mo1 O7 81.00(15) . . ?
O5 Mo1 O7 79.49(15) . . ?
O6 Mo1 O7 70.07(13) . . ?
O1 Mo1 Mo2 135.80(16) . . ?
O2 Mo1 Mo2 90.88(14) . . ?
O9 Mo1 Mo2 115.47(11) . . ?
O5 Mo1 Mo2 34.65(11) . . ?
O6 Mo1 Mo2 42.01(10) . . ?
O7 Mo1 Mo2 82.54(9) . . ?
O1 Mo1 Na1 136.86(15) . 2_546 ?
O2 Mo1 Na1 31.47(14) . 2_546 ?
O9 Mo1 Na1 88.38(13) . 2_546 ?
O5 Mo1 Na1 89.79(13) . 2_546 ?
O6 Mo1 Na1 71.04(10) . 2_546 ?
O7 Mo1 Na1 141.11(10) . 2_546 ?
Mo2 Mo1 Na1 68.54(4) . 2_546 ?
O23 Mo7 O19 105.6(2) . . ?
O23 Mo7 O18 98.1(2) . . ?
O19 Mo7 O18 102.4(2) . . ?
O23 Mo7 O20 97.2(2) . . ?
O19 Mo7 O20 102.2(2) . . ?
O18 Mo7 O20 146.16(16) . . ?
O23 Mo7 O16 102.07(17) . . ?
O19 Mo7 O16 152.33(18) . . ?
O18 Mo7 O16 73.66(15) . . ?
O20 Mo7 O16 73.71(15) . . ?
O23 Mo7 O17 172.08(17) . . ?
O19 Mo7 O17 82.22(18) . . ?
O18 Mo7 O17 81.11(15) . . ?
O20 Mo7 O17 79.64(15) . . ?
O16 Mo7 O17 70.11(13) . . ?
O23 Mo7 Mo6 90.32(15) . . ?
O19 Mo7 Mo6 136.37(17) . . ?
O18 Mo7 Mo6 115.42(11) . . ?
O20 Mo7 Mo6 34.57(11) . . ?
O16 Mo7 Mo6 42.17(10) . . ?
O17 Mo7 Mo6 82.95(9) . . ?
O23 Mo7 Mo5 90.81(15) . . ?
O19 Mo7 Mo5 137.32(17) . . ?
O18 Mo7 Mo5 35.35(11) . . ?
O20 Mo7 Mo5 114.68(11) . . ?
O16 Mo7 Mo5 41.43(10) . . ?
O17 Mo7 Mo5 84.02(9) . . ?
Mo6 Mo7 Mo5 81.025(17) . . ?
O23 Mo7 Na1 30.18(15) . . ?
O19 Mo7 Na1 135.75(16) . . ?
O18 Mo7 Na1 90.63(13) . . ?
O20 Mo7 Na1 87.67(13) . . ?
O16 Mo7 Na1 71.90(10) . . ?
O17 Mo7 Na1 141.94(10) . . ?
Mo6 Mo7 Na1 67.19(4) . . ?
Mo5 Mo7 Na1 68.95(4) . . ?
Mo3 O6 Mo2 152.14(19) . . ?
Mo3 O6 Mo1 96.94(14) . . ?
Mo2 O6 Mo1 94.96(14) . . ?
Mo3 O6 Mo4 101.77(14) . . ?
Mo2 O6 Mo4 100.82(15) . . ?
Mo1 O6 Mo4 100.03(14) . . ?
Mo4 O14 Mo6 108.80(16) . . ?
Mo4 O14 Mo3 109.04(16) . . ?
Mo6 O14 Mo3 92.94(13) . . ?
Mo5 O16 Mo6 152.03(19) . . ?
Mo5 O16 Mo7 95.96(15) . . ?
Mo6 O16 Mo7 94.76(14) . . ?
Mo5 O16 Mo4 102.49(15) . . ?
Mo6 O16 Mo4 101.03(15) . . ?
Mo7 O16 Mo4 99.77(15) . . ?
Mo1 O2 Na1 126.2(2) . 2_546 ?
Mo1 O5 Mo2 110.99(19) . . ?
Mo1 O9 Mo3 110.13(17) . . ?
Mo3 O8 Na1 133.0(2) . 2_546 ?
Mo4 O7 Mo1 106.91(18) . . ?
Mo7 O20 Mo6 111.35(19) . . ?
Mo3 O13 Mo6 114.69(18) . . ?
Mo5 O22 Na1 131.8(2) . . ?
Mo5 O11 Mo2 115.37(19) . . ?
Mo7 O18 Mo5 110.89(19) . . ?
Mo4 O12 Mo2 108.88(16) . . ?
Mo4 O12 Mo5 108.09(16) . . ?
Mo2 O12 Mo5 92.35(13) . . ?
Mo4 O17 Mo7 106.54(17) . . ?
Mo7 O23 Na1 128.3(2) . . ?
Mo2 O4 Na1 130.0(2) . 2_546 ?
Mo6 O24 Na1 132.3(2) . . ?
N2 Co1 N1 85.6(2) . . ?
N2 Co1 N5 174.8(2) . . ?
N1 Co1 N5 92.0(3) . . ?
N2 Co1 N4 91.1(2) . . ?
N1 Co1 N4 174.4(2) . . ?
N5 Co1 N4 91.6(2) . . ?
N2 Co1 N6 90.1(2) . . ?
N1 Co1 N6 92.8(2) . . ?
N5 Co1 N6 85.3(2) . . ?
N4 Co1 N6 91.8(2) . . ?
N2 Co1 N3 93.2(2) . . ?
N1 Co1 N3 90.6(3) . . ?
N5 Co1 N3 91.5(2) . . ?
N4 Co1 N3 85.0(2) . . ?
N6 Co1 N3 175.4(2) . . ?
C4 N4 Co1 109.7(4) . . ?
C3 N3 Co1 108.5(4) . . ?
C6 N6 Co1 108.3(4) . . ?
C5 N5 Co1 108.3(4) . . ?
C1 N1 Co1 109.4(5) . . ?

_refine_diff_density_max         1.799
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1884188'
loop_
_audit_author_name
_audit_author_address
'Vladimir Stilinovic' 'University of Zagreb'
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-13 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            'C9 H19 Co N4 O8'
_chemical_formula_weight         370.21

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                   9.3394(3)
_cell_length_b                   12.0376(4)
_cell_length_c                   12.8993(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.534(3)
_cell_angle_gamma                90
_cell_volume                     1447.43(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5529
_cell_measurement_theta_min      3.7290
_cell_measurement_theta_max      37.3764

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_min  0.91786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            9501
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.956
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3148
_reflns_number_gt                2471
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3148
_refine_ls_number_parameters     235
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.05692(2) 0.58085(2) 0.20066(2) 0.01842(7) Uani 1 1 d . . . . .
O6 O 0.27809(19) 0.33752(15) 0.02515(12) 0.0625(5) Uani 1 1 d . . . . .
O1 O -0.00951(13) 0.73134(9) 0.18404(8) 0.0246(3) Uani 1 1 d . . . . .
O3 O 0.08560(16) 0.71033(10) -0.07371(8) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.11107(13) 0.59444(9) 0.06031(8) 0.0238(3) Uani 1 1 d . . . . .
O5 O 0.39238(18) 0.31416(14) -0.11766(11) 0.0502(4) Uani 1 1 d . . . . .
N4 N -0.01054(17) 0.57443(14) 0.33880(11) 0.0244(3) Uani 1 1 d . . . . .
O4 O -0.03945(16) 0.86030(10) 0.06064(9) 0.0358(3) Uani 1 1 d . . . . .
N2 N 0.13814(17) 0.43228(12) 0.20691(12) 0.0231(3) Uani 1 1 d . . . . .
O8 O 0.59961(17) 0.19548(13) -0.12167(11) 0.0476(4) Uani 1 1 d . . . . .
N3 N -0.13078(17) 0.52421(13) 0.15393(11) 0.0244(3) Uani 1 1 d D . . . .
C8 C 0.4768(3) 0.2149(3) 0.03247(18) 0.0818(11) Uani 1 1 d . . . . .
H8A H 0.5201 0.2519 0.0934 0.098 Uiso 1 1 calc R U . . .
H8B H 0.4204 0.1537 0.0572 0.098 Uiso 1 1 calc R U . . .
O7 O 0.67826(19) 0.10110(15) 0.01899(12) 0.0609(5) Uani 1 1 d . . . . .
C1 C 0.00021(19) 0.76856(13) 0.09078(12) 0.0242(4) Uani 1 1 d . . . . .
C4 C 0.2801(2) 0.43455(16) 0.26431(15) 0.0346(4) Uani 1 1 d . . . . .
H4A H 0.3372 0.3713 0.2452 0.042 Uiso 1 1 calc R U . . .
H4B H 0.2692 0.4320 0.3386 0.042 Uiso 1 1 calc R U . . .
N1 N 0.24709(18) 0.63094(14) 0.25222(13) 0.0285(4) Uani 1 1 d . . . . .
C2 C 0.0712(2) 0.68658(14) 0.01769(12) 0.0243(4) Uani 1 1 d . . . . .
C5 C -0.2085(2) 0.48702(16) 0.24383(14) 0.0329(4) Uani 1 1 d . . . . .
H5A H -0.1808 0.4118 0.2631 0.039 Uiso 1 1 calc R U . . .
H5B H -0.3112 0.4886 0.2272 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3511(2) 0.54082(17) 0.23529(16) 0.0375(5) Uani 1 1 d . . . . .
H3A H 0.4387 0.5523 0.2783 0.045 Uiso 1 1 calc R U . . .
H3B H 0.3747 0.5389 0.1631 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5962(2) 0.16564(17) -0.02539(16) 0.0386(5) Uani 1 1 d . . . . .
C6 C -0.1689(2) 0.56587(16) 0.33137(14) 0.0349(4) Uani 1 1 d . . . . .
H6A H -0.2116 0.6382 0.3174 0.042 Uiso 1 1 calc R U . . .
H6B H -0.2029 0.5379 0.3960 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3741(2) 0.29560(18) -0.02130(16) 0.0429(5) Uani 1 1 d . . . . .
H3N H 0.088(2) 0.3845(18) 0.2362(15) 0.035(6) Uiso 1 1 d . . . . .
H4N H 0.150(2) 0.4172(16) 0.1406(17) 0.038(6) Uiso 1 1 d . . . . .
H8N H 0.026(2) 0.5169(18) 0.3729(15) 0.035(6) Uiso 1 1 d . . . . .
H5N H -0.177(2) 0.5775(17) 0.1220(15) 0.035(6) Uiso 1 1 d . . . . .
H6N H -0.124(2) 0.4724(16) 0.1121(14) 0.041(6) Uiso 1 1 d D . . . .
H2N H 0.266(2) 0.6846(16) 0.2191(14) 0.025(5) Uiso 1 1 d . . . . .
H7N H 0.015(2) 0.6325(19) 0.3746(15) 0.036(6) Uiso 1 1 d . . . . .
H1N H 0.245(2) 0.6466(18) 0.3178(17) 0.040(6) Uiso 1 1 d . . . . .
H1O H 0.492(3) 0.263(2) -0.137(2) 0.085(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.9165(11) . ?
Co1 O1 1.9225(11) . ?
Co1 N4 1.9278(14) . ?
Co1 N3 1.9419(15) . ?
Co1 N2 1.9423(14) . ?
Co1 N1 1.9532(16) . ?
O6 C7 1.218(3) . ?
O1 C1 1.2922(19) . ?
O3 C2 1.2285(19) . ?
O2 C2 1.2828(19) . ?
O5 C7 1.285(2) . ?
N4 C6 1.480(2) . ?
O4 C1 1.221(2) . ?
N2 C4 1.479(2) . ?
O8 C9 1.295(2) . ?
N3 C5 1.475(2) . ?
C8 C9 1.501(3) . ?
C8 C7 1.504(3) . ?
O7 C9 1.210(2) . ?
C1 C2 1.543(2) . ?
C4 C3 1.499(3) . ?
N1 C3 1.481(3) . ?
C5 C6 1.504(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 85.20(5) . . ?
O2 Co1 N4 175.47(6) . . ?
O1 Co1 N4 91.10(6) . . ?
O2 Co1 N3 91.29(6) . . ?
O1 Co1 N3 90.99(6) . . ?
N4 Co1 N3 86.14(6) . . ?
O2 Co1 N2 89.58(6) . . ?
O1 Co1 N2 174.11(6) . . ?
N4 Co1 N2 94.23(7) . . ?
N3 Co1 N2 91.85(7) . . ?
O2 Co1 N1 90.45(6) . . ?
O1 Co1 N1 91.58(6) . . ?
N4 Co1 N1 92.28(7) . . ?
N3 Co1 N1 177.01(7) . . ?
N2 Co1 N1 85.73(7) . . ?
C1 O1 Co1 112.94(10) . . ?
C2 O2 Co1 113.09(10) . . ?
C6 N4 Co1 108.98(10) . . ?
C4 N2 Co1 109.86(11) . . ?
C5 N3 Co1 109.94(11) . . ?
C9 C8 C7 119.84(19) . . ?
O4 C1 O1 124.95(16) . . ?
O4 C1 C2 121.16(14) . . ?
O1 C1 C2 113.87(14) . . ?
N2 C4 C3 106.70(14) . . ?
C3 N1 Co1 108.32(12) . . ?
O3 C2 O2 124.51(16) . . ?
O3 C2 C1 120.94(15) . . ?
O2 C2 C1 114.55(13) . . ?
N3 C5 C6 106.78(15) . . ?
N1 C3 C4 106.50(16) . . ?
O7 C9 O8 125.4(2) . . ?
O7 C9 C8 119.10(19) . . ?
O8 C9 C8 115.49(18) . . ?
N4 C6 C5 106.92(15) . . ?
O6 C7 O5 123.3(2) . . ?
O6 C7 C8 120.6(2) . . ?
O5 C7 C8 116.1(2) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1884187'
loop_
_audit_author_name
_audit_author_address
'Vladimir Stilinovic' 'University of Zagreb'
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-13 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            'C12 H69 Cl Co2 Mo7 N12 O34'
_chemical_formula_weight         1750.68

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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.2589(9)
_cell_length_b                   15.4723(4)
_cell_length_c                   10.7082(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.916(5)
_cell_angle_gamma                90
_cell_volume                     2443.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    11544
_cell_measurement_theta_min      3.7457
_cell_measurement_theta_max      36.4420



_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_min  0.82674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            9259
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5608
_reflns_number_gt                5528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.962

_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_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)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2554 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5608
_refine_ls_number_parameters     346
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0353
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.5000 0.63711(11) 0.0000 0.0388(3) Uani 1 2 d S T P . .
C1 C 0.0778(2) 0.4467(3) -0.0746(4) 0.0278(8) Uani 1 1 d . . . . .
H1A H 0.0217 0.4223 -0.1420 0.033 Uiso 1 1 calc R U . . .
H1B H 0.0631 0.4899 -0.0215 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3449(3) 0.4332(3) -0.1755(4) 0.0283(8) Uani 1 1 d . . . . .
H4A H 0.3465 0.3908 -0.2411 0.034 Uiso 1 1 calc R U . . .
H4B H 0.4067 0.4478 -0.1132 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3153(3) 0.6395(3) 0.1651(4) 0.0309(8) Uani 1 1 d . . . . .
H6A H 0.3044 0.6751 0.2312 0.037 Uiso 1 1 calc R U . . .
H6B H 0.3392 0.6758 0.1144 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2945(3) 0.5126(3) -0.2492(4) 0.0305(8) Uani 1 1 d . . . . .
H3A H 0.3289 0.5431 -0.2906 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2361 0.4968 -0.3213 0.037 Uiso 1 1 calc R U . . .
C2 C 0.1361(3) 0.3769(3) 0.0188(4) 0.0303(8) Uani 1 1 d . . . . .
H2A H 0.1084 0.3543 0.0764 0.036 Uiso 1 1 calc R U . . .
H2B H 0.1441 0.3298 -0.0348 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3810(3) 0.5679(3) 0.2378(4) 0.0320(9) Uani 1 1 d . . . . .
H5A H 0.4409 0.5913 0.2919 0.038 Uiso 1 1 calc R U . . .
H5B H 0.3612 0.5367 0.2988 0.038 Uiso 1 1 calc R U . . .
O13 O 0.9823(2) 0.2485(3) 0.7311(4) 0.0500(8) Uani 1 1 d D . . . .
O14 O 0.3773(2) -0.1174(2) 0.5770(4) 0.0440(8) Uani 1 1 d . . . . .
O17 O 0.8725(3) 0.1329(3) 0.5156(4) 0.0503(9) Uani 1 1 d D . . . .
O15 O 0.1187(2) 0.3416(3) -0.3229(4) 0.0470(8) Uani 1 1 d . . . . .
O16 O 0.5516(3) 0.4721(3) 0.4243(5) 0.0535(9) Uani 1 1 d D . . . .
H1W H 0.945(3) 0.288(3) 0.714(7) 0.080 Uiso 1 1 d D U . . .
H2W H 0.965(4) 0.231(5) 0.797(7) 0.080 Uiso 1 1 d . U . . .
H4W H 0.320(4) -0.122(5) 0.559(7) 0.080 Uiso 1 1 d . U . . .
H3W H 0.384(5) -0.071(5) 0.609(7) 0.080 Uiso 1 1 d . U . . .
H10W H 0.903(5) 0.168(5) 0.570(7) 0.080 Uiso 1 1 d . U . . .
H11W H 0.899(6) 0.087(4) 0.518(13) 0.080 Uiso 0.5 1 d D U P . .
H6W H 0.103(5) 0.359(5) -0.396(7) 0.080 Uiso 1 1 d . U . . .
H5W H 0.072(5) 0.315(5) -0.326(7) 0.080 Uiso 1 1 d . U . . .
H7W H 0.585(3) 0.432(3) 0.424(6) 0.080 Uiso 1 1 d D U . . .
H8W H 0.535(5) 0.449(4) 0.479(7) 0.080 Uiso 0.5 1 d D U P . .
H12W H 0.820(2) 0.145(6) 0.499(9) 0.15(4) Uiso 1 1 d D . . . .
H9W H 0.572(7) 0.521(3) 0.442(13) 0.06(4) Uiso 0.5 1 d D . P . .
Mo1 Mo 0.42699(2) 0.25486(2) 0.22715(2) 0.01626(6) Uani 1 1 d . . . . .
Mo2 Mo 0.5000 0.11441(2) 0.5000 0.01223(7) Uani 1 2 d S T P . .
Mo3 Mo 0.67435(2) 0.25665(2) 0.56804(2) 0.01803(6) Uani 1 1 d . . . . .
Mo4 Mo 0.60159(2) 0.14424(2) 0.28022(3) 0.01777(6) Uani 1 1 d . . . . .
Co5 Co 0.25837(3) 0.49571(3) -0.01337(4) 0.01552(9) Uani 1 1 d . . . . .
O6 O 0.54917(14) 0.22046(16) 0.3990(2) 0.0147(5) Uani 1 1 d . . . . .
O4 O 0.39210(16) 0.15451(16) 0.3552(2) 0.0154(5) Uani 1 1 d . . . . .
O10 O 0.69973(16) 0.15668(17) 0.4674(2) 0.0215(5) Uani 1 1 d . . . . .
O5 O 0.47433(16) 0.15255(17) 0.1683(2) 0.0194(5) Uani 1 1 d . . . . .
O12 O 0.64056(19) 0.21779(19) 0.2012(3) 0.0277(6) Uani 1 1 d . . . . .
O11 O 0.63225(18) 0.04506(17) 0.2376(3) 0.0262(5) Uani 1 1 d . . . . .
O3 O 0.47084(18) 0.33790(17) 0.1695(3) 0.0251(6) Uani 1 1 d . . . . .
N6 N 0.23035(19) 0.59741(19) 0.0701(3) 0.0212(6) Uani 1 1 d . . . . .
H6C H 0.1974 0.6345 0.0045 0.025 Uiso 1 1 calc R U . . .
H6D H 0.1981 0.5817 0.1160 0.025 Uiso 1 1 calc R U . . .
N3 N 0.2822(2) 0.5684(2) -0.1442(3) 0.0228(6) Uani 1 1 d . . . . .
H3C H 0.2360 0.6044 -0.1858 0.027 Uiso 1 1 calc R U . . .
H3D H 0.3320 0.5997 -0.0996 0.027 Uiso 1 1 calc R U . . .
O2 O 0.39361(16) 0.32022(15) 0.3522(2) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.31782(15) 0.24330(17) 0.0989(2) 0.0228(5) Uani 1 1 d . . . . .
O7 O 0.45848(17) 0.04640(17) 0.5899(2) 0.0201(5) Uani 1 1 d . . . . .
O8 O 0.69402(18) 0.34259(18) 0.4826(3) 0.0259(6) Uani 1 1 d . . . . .
O9 O 0.77498(16) 0.24180(18) 0.7082(2) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.13042(19) 0.4863(2) -0.1443(3) 0.0227(6) Uani 1 1 d . . . . .
H1C H 0.1084 0.5385 -0.1757 0.027 Uiso 1 1 calc R U . . .
H1D H 0.1256 0.4538 -0.2157 0.027 Uiso 1 1 calc R U . . .
N2 N 0.2252(2) 0.4178(2) 0.1051(3) 0.0244(6) Uani 1 1 d . . . . .
H2C H 0.2675 0.3773 0.1418 0.029 Uiso 1 1 calc R U . . .
H2D H 0.2211 0.4478 0.1733 0.029 Uiso 1 1 calc R U . . .
N5 N 0.3831(2) 0.5097(2) 0.1295(3) 0.0245(6) Uani 1 1 d . . . . .
H5C H 0.4056 0.4585 0.1658 0.029 Uiso 1 1 calc R U . . .
H5D H 0.4182 0.5320 0.0927 0.029 Uiso 1 1 calc R U . . .
N4 N 0.2950(2) 0.3983(2) -0.0971(3) 0.0234(6) Uani 1 1 d . . . . .
H4C H 0.3306 0.3623 -0.0318 0.028 Uiso 1 1 calc R U . . .
H4D H 0.2463 0.3692 -0.1534 0.028 Uiso 1 1 calc 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
C1 N1 1.485(4) . ?
C1 C2 1.506(5) . ?
C4 N4 1.492(5) . ?
C4 C3 1.502(5) . ?
C6 N6 1.477(5) . ?
C6 C5 1.509(5) . ?
C3 N3 1.497(5) . ?
C2 N2 1.491(5) . ?
C5 N5 1.479(5) . ?
Mo1 O3 1.706(3) . ?
Mo1 O1 1.736(2) . ?
Mo1 O2 1.930(2) . ?
Mo1 O5 1.976(2) . ?
Mo1 O6 2.130(2) . ?
Mo1 O4 2.295(2) . ?
Mo1 Mo4 3.1547(4) . ?
Mo2 O7 1.743(3) . ?
Mo2 O7 1.743(3) 2_656 ?
Mo2 O4 1.891(2) . ?
Mo2 O4 1.891(2) 2_656 ?
Mo2 O6 2.287(2) 2_656 ?
Mo2 O6 2.287(2) . ?
Mo3 O9 1.707(2) . ?
Mo3 O8 1.718(3) . ?
Mo3 O2 1.927(2) 2_656 ?
Mo3 O10 2.024(2) . ?
Mo3 O6 2.151(2) . ?
Mo3 O4 2.256(2) 2_656 ?
Mo4 O12 1.692(3) . ?
Mo4 O11 1.733(3) . ?
Mo4 O5 1.909(2) . ?
Mo4 O10 1.976(2) . ?
Mo4 O6 2.156(2) . ?
Mo4 O7 2.514(3) 2_656 ?
Co5 N6 1.956(3) . ?
Co5 N3 1.959(3) . ?
Co5 N1 1.964(3) . ?
Co5 N4 1.971(3) . ?
Co5 N5 1.971(3) . ?
Co5 N2 1.983(3) . ?
O4 Mo3 2.256(2) 2_656 ?
O2 Mo3 1.927(2) 2_656 ?
O7 Mo4 2.514(3) 2_656 ?

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
N1 C1 C2 107.2(3) . . ?
N4 C4 C3 106.7(3) . . ?
N6 C6 C5 106.6(3) . . ?
N3 C3 C4 107.0(3) . . ?
N2 C2 C1 106.4(3) . . ?
N5 C5 C6 106.7(3) . . ?
O3 Mo1 O1 103.60(13) . . ?
O3 Mo1 O2 98.01(12) . . ?
O1 Mo1 O2 96.33(11) . . ?
O3 Mo1 O5 102.08(11) . . ?
O1 Mo1 O5 94.07(11) . . ?
O2 Mo1 O5 154.49(10) . . ?
O3 Mo1 O6 96.96(11) . . ?
O1 Mo1 O6 158.16(11) . . ?
O2 Mo1 O6 87.93(10) . . ?
O5 Mo1 O6 74.25(9) . . ?
O3 Mo1 O4 166.35(10) . . ?
O1 Mo1 O4 88.57(10) . . ?
O2 Mo1 O4 74.18(10) . . ?
O5 Mo1 O4 82.88(10) . . ?
O6 Mo1 O4 71.94(8) . . ?
O3 Mo1 Mo4 89.55(9) . . ?
O1 Mo1 Mo4 128.98(8) . . ?
O2 Mo1 Mo4 130.86(7) . . ?
O5 Mo1 Mo4 35.00(7) . . ?
O6 Mo1 Mo4 42.93(6) . . ?
O4 Mo1 Mo4 87.44(6) . . ?
O7 Mo2 O7 105.73(18) . 2_656 ?
O7 Mo2 O4 102.11(11) . . ?
O7 Mo2 O4 100.75(11) 2_656 . ?
O7 Mo2 O4 100.75(11) . 2_656 ?
O7 Mo2 O4 102.11(11) 2_656 2_656 ?
O4 Mo2 O4 141.69(15) . 2_656 ?
O7 Mo2 O6 82.99(11) . 2_656 ?
O7 Mo2 O6 171.25(11) 2_656 2_656 ?
O4 Mo2 O6 76.34(9) . 2_656 ?
O4 Mo2 O6 76.42(9) 2_656 2_656 ?
O7 Mo2 O6 171.25(11) . . ?
O7 Mo2 O6 83.00(11) 2_656 . ?
O4 Mo2 O6 76.42(9) . . ?
O4 Mo2 O6 76.34(9) 2_656 . ?
O6 Mo2 O6 88.29(12) 2_656 . ?
O9 Mo3 O8 104.36(13) . . ?
O9 Mo3 O2 101.25(12) . 2_656 ?
O8 Mo3 O2 96.37(11) . 2_656 ?
O9 Mo3 O10 91.75(11) . . ?
O8 Mo3 O10 100.52(11) . . ?
O2 Mo3 O10 155.42(10) 2_656 . ?
O9 Mo3 O6 157.14(11) . . ?
O8 Mo3 O6 94.35(11) . . ?
O2 Mo3 O6 89.41(10) 2_656 . ?
O10 Mo3 O6 71.71(9) . . ?
O9 Mo3 O4 90.80(11) . 2_656 ?
O8 Mo3 O4 163.96(11) . 2_656 ?
O2 Mo3 O4 75.16(10) 2_656 2_656 ?
O10 Mo3 O4 83.97(10) . 2_656 ?
O6 Mo3 O4 72.28(8) . 2_656 ?
O12 Mo4 O11 104.71(14) . . ?
O12 Mo4 O5 100.13(12) . . ?
O11 Mo4 O5 104.49(12) . . ?
O12 Mo4 O10 97.41(13) . . ?
O11 Mo4 O10 98.89(12) . . ?
O5 Mo4 O10 145.95(10) . . ?
O12 Mo4 O6 104.56(11) . . ?
O11 Mo4 O6 150.32(11) . . ?
O5 Mo4 O6 74.95(9) . . ?
O10 Mo4 O6 72.49(9) . . ?
O12 Mo4 O7 174.68(12) . 2_656 ?
O11 Mo4 O7 80.47(11) . 2_656 ?
O5 Mo4 O7 79.46(9) . 2_656 ?
O10 Mo4 O7 80.42(9) . 2_656 ?
O6 Mo4 O7 70.18(8) . 2_656 ?
O12 Mo4 Mo1 92.47(9) . . ?
O11 Mo4 Mo1 140.34(9) . . ?
O5 Mo4 Mo1 36.42(7) . . ?
O10 Mo4 Mo1 114.24(7) . . ?
O6 Mo4 Mo1 42.29(5) . . ?
O7 Mo4 Mo1 84.07(6) 2_656 . ?
N6 Co5 N3 91.11(12) . . ?
N6 Co5 N1 90.32(12) . . ?
N3 Co5 N1 90.06(12) . . ?
N6 Co5 N4 175.46(14) . . ?
N3 Co5 N4 85.69(13) . . ?
N1 Co5 N4 92.90(13) . . ?
N6 Co5 N5 85.32(12) . . ?
N3 Co5 N5 92.51(13) . . ?
N1 Co5 N5 174.98(12) . . ?
N4 Co5 N5 91.59(13) . . ?
N6 Co5 N2 91.02(13) . . ?
N3 Co5 N2 174.99(14) . . ?
N1 Co5 N2 85.40(12) . . ?
N4 Co5 N2 92.43(12) . . ?
N5 Co5 N2 92.18(13) . . ?
Mo1 O6 Mo3 150.38(13) . . ?
Mo1 O6 Mo4 94.78(8) . . ?
Mo3 O6 Mo4 99.77(9) . . ?
Mo1 O6 Mo2 101.73(9) . . ?
Mo3 O6 Mo2 100.63(8) . . ?
Mo4 O6 Mo2 100.97(10) . . ?
Mo2 O4 Mo3 110.63(10) . 2_656 ?
Mo2 O4 Mo1 109.54(10) . . ?
Mo3 O4 Mo1 91.18(9) 2_656 . ?
Mo4 O10 Mo3 110.84(11) . . ?
Mo4 O5 Mo1 108.57(11) . . ?
C6 N6 Co5 109.9(2) . . ?
C3 N3 Co5 109.6(2) . . ?
Mo3 O2 Mo1 114.94(12) 2_656 . ?
Mo2 O7 Mo4 105.85(12) . 2_656 ?
C1 N1 Co5 109.4(2) . . ?
C2 N2 Co5 108.5(2) . . ?
C5 N5 Co5 108.7(2) . . ?
C4 N4 Co5 108.6(2) . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.066

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1884189'
loop_
_audit_author_name
_audit_author_address
'Vladimir Stilinovic' 'University of Zagreb'
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      18.14 Check 
RESPONSE: The hydrogen atoms located on the solvent water molecules could not 
have been located from the electron difference map, nor could their positions 
be unequivocally determined from a tentative hydrogen bonding scheme and were 
thus omitted from the model.
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       O21      0.178 Check 
RESPONSE: The  oxygen atom in question corresponds to a somewhat disordered 
water molecule.
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE:Atoms O12-O21 correspond to solvent water molecules whose hydrogen 
atoms could not be located (see above).
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O10      ..O14      .       2.73 Ang.  
RESPONSE: The atoms are hydrogen bonded, and as this is a charge assisted 
hydrogen bond (between an molybdate anion oxygen O10 and a water molecule, O14)
And therefore there is an expectedly short contact between them. 
;
# end Validation Reply Form

_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            'C12 H50 Co2 Mo N8 O21'
_chemical_formula_weight         856.40

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'
Mo Mo -1.6832 0.6857 '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                   21.3629(8)
_cell_length_b                   11.9111(4)
_cell_length_c                   13.1716(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.512(4)
_cell_angle_gamma                90
_cell_volume                     3229.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7935
_cell_measurement_theta_min      3.8711
_cell_measurement_theta_max      41.0626

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_min  0.51457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            19857
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.953
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6999
_reflns_number_gt                5489
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_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)+(0.0526P)²+15.8694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6999
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O -0.1143(2) 0.8230(4) 0.4531(4) 0.0441(11) Uani 1 1 d . . . . .
O14 O 0.2035(2) 0.3666(4) 0.6089(4) 0.0480(12) Uani 1 1 d . . . . .
O15 O 0.2381(2) 0.4155(4) 0.0967(4) 0.0450(11) Uani 1 1 d . . . . .
O17 O 0.3571(3) -0.0602(5) 0.4066(4) 0.0662(16) Uani 1 1 d . . . . .
O16 O 0.3200(4) 0.7750(6) 0.5221(7) 0.104(3) Uani 1 1 d . . . . .
O18 O 0.1714(4) 0.7155(6) 0.4711(7) 0.104(3) Uani 1 1 d . . . . .
O19 O 0.1428(4) 0.5698(6) 0.6121(6) 0.101(3) Uani 1 1 d . . . . .
O20 O 0.2597(5) 0.5946(7) 0.3822(7) 0.117(3) Uani 1 1 d . . . . .
O21 O 0.2316(6) 0.6357(8) 0.1466(10) 0.178(6) Uani 1 1 d . . . . .
Mo1 Mo 0.30528(2) 0.27257(4) 0.39813(4) 0.02749(14) Uani 1 1 d . . . . .
Co2 Co 0.47301(3) 0.58599(5) 0.67614(5) 0.01943(17) Uani 1 1 d . . . . .
O6 O 0.49433(19) 0.7429(3) 0.6720(3) 0.0254(8) Uani 1 1 d . . . . .
O5 O 0.44529(19) 0.5975(3) 0.5260(3) 0.0259(8) Uani 1 1 d . . . . .
N7 N 0.5089(2) 0.5860(4) 0.8262(3) 0.0276(10) Uani 1 1 d . . . . .
H7A H 0.4936 0.6440 0.8548 0.033 Uiso 1 1 calc R U . . .
H7B H 0.4981 0.5230 0.8538 0.033 Uiso 1 1 calc R U . . .
O11 O 0.2896(3) 0.2769(4) 0.2594(4) 0.0513(12) Uani 1 1 d . . . . .
N6 N 0.4439(2) 0.4301(4) 0.6677(4) 0.0243(9) Uani 1 1 d . . . . .
H6A H 0.4374 0.4051 0.6020 0.029 Uiso 1 1 calc R U . . .
H6B H 0.4743 0.3875 0.7097 0.029 Uiso 1 1 calc R U . . .
O7 O 0.4480(2) 0.7172(3) 0.3976(3) 0.0340(9) Uani 1 1 d . . . . .
N8 N 0.5591(2) 0.5408(4) 0.6691(4) 0.0264(10) Uani 1 1 d . . . . .
H8A H 0.5560 0.4815 0.6269 0.032 Uiso 1 1 calc R U . . .
H8B H 0.5776 0.5965 0.6425 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3830(3) 0.4220(5) 0.6999(5) 0.0349(14) Uani 1 1 d . . . . .
H10A H 0.3922 0.4200 0.7761 0.042 Uiso 1 1 calc R U . . .
H10B H 0.3594 0.3544 0.6715 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4825(3) 0.7822(4) 0.5779(4) 0.0253(11) Uani 1 1 d . . . . .
C3 C 0.4566(3) 0.6935(4) 0.4913(4) 0.0244(11) Uani 1 1 d . . . . .
N5 N 0.3863(2) 0.6237(4) 0.6884(4) 0.0297(10) Uani 1 1 d . . . . .
H5A H 0.3883 0.6426 0.7546 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3705 0.6818 0.6470 0.036 Uiso 1 1 calc R U . . .
O8 O 0.4889(3) 0.8800(3) 0.5546(3) 0.0404(11) Uani 1 1 d . . . . .
O12 O 0.2931(2) 0.1352(4) 0.4382(4) 0.0450(11) Uani 1 1 d . . . . .
C11 C 0.5804(3) 0.5941(6) 0.8480(5) 0.0394(15) Uani 1 1 d . . . . .
H11A H 0.6012 0.5748 0.9208 0.047 Uiso 1 1 calc R U . . .
H11B H 0.5932 0.6698 0.8349 0.047 Uiso 1 1 calc R U . . .
O10 O 0.2542(3) 0.3673(4) 0.4391(4) 0.0534(13) Uani 1 1 d . . . . .
O9 O 0.3859(2) 0.3113(4) 0.4549(4) 0.0456(11) Uani 1 1 d . . . . .
C12 C 0.5993(3) 0.5123(6) 0.7746(5) 0.0388(15) Uani 1 1 d . . . . .
H12A H 0.6451 0.5197 0.7781 0.047 Uiso 1 1 calc R U . . .
H12B H 0.5911 0.4359 0.7928 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3435(3) 0.5247(6) 0.6568(6) 0.0421(15) Uani 1 1 d . . . . .
H9A H 0.3283 0.5203 0.5806 0.051 Uiso 1 1 calc R U . . .
H9B H 0.3061 0.5304 0.6851 0.051 Uiso 1 1 calc R U . . .
Co1 Co 0.02850(3) 0.92074(6) 0.31642(5) 0.02143(17) Uani 1 1 d . . . . .
O1 O 0.05383(19) 0.9121(3) 0.4667(3) 0.0270(8) Uani 1 1 d . . . . .
O2 O 0.0055(2) 0.7649(3) 0.3206(3) 0.0282(8) Uani 1 1 d . . . . .
N2 N -0.0030(3) 0.9200(4) 0.1654(4) 0.0308(11) Uani 1 1 d . . . . .
H2A H 0.0091 0.9828 0.1392 0.037 Uiso 1 1 calc R U . . .
H2B H 0.0138 0.8619 0.1391 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0123(3) 0.7297(5) 0.4158(4) 0.0275(11) Uani 1 1 d . . . . .
N3 N 0.0583(2) 1.0750(4) 0.3262(4) 0.0278(10) Uani 1 1 d . . . . .
H3A H 0.0301 1.1166 0.2791 0.033 Uiso 1 1 calc R U . . .
H3B H 0.0601 1.1018 0.3900 0.033 Uiso 1 1 calc R U . . .
N1 N -0.0590(2) 0.9667(4) 0.3162(4) 0.0285(10) Uani 1 1 d . . . . .
H1A H -0.0777 0.9129 0.3446 0.034 Uiso 1 1 calc R U . . .
H1B H -0.0572 1.0285 0.3547 0.034 Uiso 1 1 calc R U . . .
C1 C 0.0409(3) 0.8168(4) 0.5024(4) 0.0256(11) Uani 1 1 d . . . . .
N4 N 0.1164(2) 0.8815(4) 0.3119(4) 0.0331(11) Uani 1 1 d . . . . .
H4A H 0.1301 0.8212 0.3515 0.040 Uiso 1 1 calc R U . . .
H4B H 0.1170 0.8661 0.2460 0.040 Uiso 1 1 calc R U . . .
O4 O 0.0482(2) 0.7940(3) 0.5957(3) 0.0353(10) Uani 1 1 d . . . . .
O3 O -0.0016(3) 0.6351(4) 0.4385(3) 0.0493(13) Uani 1 1 d . . . . .
C8 C 0.1594(3) 0.9790(5) 0.3526(6) 0.0447(16) Uani 1 1 d . . . . .
H8C H 0.1996 0.9727 0.3318 0.054 Uiso 1 1 calc R U . . .
H8D H 0.1700 0.9813 0.4289 0.054 Uiso 1 1 calc R U . . .
C6 C -0.0743(3) 0.9118(6) 0.1356(5) 0.0421(16) Uani 1 1 d . . . . .
H6C H -0.0876 0.8352 0.1435 0.051 Uiso 1 1 calc R U . . .
H6D H -0.0920 0.9344 0.0628 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0979(3) 0.9884(6) 0.2075(5) 0.0444(16) Uani 1 1 d . . . . .
H5C H -0.0930 1.0661 0.1888 0.053 Uiso 1 1 calc R U . . .
H5D H -0.1435 0.9745 0.2014 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1235(3) 1.0833(5) 0.3068(6) 0.0393(15) Uani 1 1 d . . . . .
H7C H 0.1462 1.1496 0.3407 0.047 Uiso 1 1 calc R U . . .
H7D H 0.1197 1.0878 0.2318 0.047 Uiso 1 1 calc 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
Mo1 O9 1.746(5) . ?
Mo1 O10 1.752(5) . ?
Mo1 O12 1.760(4) . ?
Mo1 O11 1.769(4) . ?
Co2 O5 1.912(4) . ?
Co2 N7 1.920(4) . ?
Co2 O6 1.928(4) . ?
Co2 N8 1.943(4) . ?
Co2 N6 1.953(4) . ?
Co2 N5 1.954(5) . ?
O6 C4 1.285(6) . ?
O5 C3 1.278(6) . ?
N7 C11 1.480(8) . ?
N6 C10 1.476(7) . ?
O7 C3 1.230(6) . ?
N8 C12 1.465(8) . ?
C10 C9 1.507(9) . ?
C4 O8 1.222(6) . ?
C4 C3 1.545(7) . ?
N5 C9 1.481(8) . ?
C11 C12 1.502(9) . ?
Co1 O1 1.910(4) . ?
Co1 N2 1.922(5) . ?
Co1 O2 1.925(4) . ?
Co1 N3 1.938(4) . ?
Co1 N1 1.947(5) . ?
Co1 N4 1.951(5) . ?
O1 C1 1.287(6) . ?
O2 C2 1.292(6) . ?
N2 C6 1.471(8) . ?
C2 O3 1.223(7) . ?
C2 C1 1.542(8) . ?
N3 C7 1.486(8) . ?
N1 C5 1.473(8) . ?
C1 O4 1.227(6) . ?
N4 C8 1.489(8) . ?
C8 C7 1.500(9) . ?
C6 C5 1.496(9) . ?

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
O9 Mo1 O10 108.8(3) . . ?
O9 Mo1 O12 109.0(2) . . ?
O10 Mo1 O12 110.7(2) . . ?
O9 Mo1 O11 109.1(2) . . ?
O10 Mo1 O11 109.7(2) . . ?
O12 Mo1 O11 109.5(2) . . ?
O5 Co2 N7 173.34(19) . . ?
O5 Co2 O6 84.91(15) . . ?
N7 Co2 O6 89.82(17) . . ?
O5 Co2 N8 90.34(18) . . ?
N7 Co2 N8 85.8(2) . . ?
O6 Co2 N8 91.93(18) . . ?
O5 Co2 N6 90.21(17) . . ?
N7 Co2 N6 95.28(19) . . ?
O6 Co2 N6 174.10(18) . . ?
N8 Co2 N6 91.42(19) . . ?
O5 Co2 N5 91.78(19) . . ?
N7 Co2 N5 92.4(2) . . ?
O6 Co2 N5 90.91(18) . . ?
N8 Co2 N5 176.60(19) . . ?
N6 Co2 N5 85.91(19) . . ?
C4 O6 Co2 113.2(3) . . ?
C3 O5 Co2 113.5(3) . . ?
C11 N7 Co2 107.9(4) . . ?
C10 N6 Co2 109.7(3) . . ?
C12 N8 Co2 110.0(4) . . ?
N6 C10 C9 106.6(5) . . ?
O8 C4 O6 125.7(5) . . ?
O8 C4 C3 120.5(5) . . ?
O6 C4 C3 113.7(4) . . ?
O7 C3 O5 124.9(5) . . ?
O7 C3 C4 120.8(5) . . ?
O5 C3 C4 114.3(4) . . ?
C9 N5 Co2 108.7(4) . . ?
N7 C11 C12 105.9(5) . . ?
N8 C12 C11 105.7(5) . . ?
N5 C9 C10 107.4(5) . . ?
O1 Co1 N2 174.92(19) . . ?
O1 Co1 O2 85.55(15) . . ?
N2 Co1 O2 90.23(18) . . ?
O1 Co1 N3 89.14(18) . . ?
N2 Co1 N3 95.2(2) . . ?
O2 Co1 N3 174.01(19) . . ?
O1 Co1 N1 91.30(18) . . ?
N2 Co1 N1 86.0(2) . . ?
O2 Co1 N1 91.07(19) . . ?
N3 Co1 N1 91.8(2) . . ?
O1 Co1 N4 90.6(2) . . ?
N2 Co1 N4 92.3(2) . . ?
O2 Co1 N4 91.44(19) . . ?
N3 Co1 N4 85.8(2) . . ?
N1 Co1 N4 177.0(2) . . ?
C1 O1 Co1 113.4(3) . . ?
C2 O2 Co1 112.1(3) . . ?
C6 N2 Co1 109.1(4) . . ?
O3 C2 O2 124.3(5) . . ?
O3 C2 C1 120.9(5) . . ?
O2 C2 C1 114.8(5) . . ?
C7 N3 Co1 111.0(4) . . ?
C5 N1 Co1 110.0(4) . . ?
O4 C1 O1 125.4(5) . . ?
O4 C1 C2 120.8(5) . . ?
O1 C1 C2 113.9(4) . . ?
C8 N4 Co1 108.0(4) . . ?
N4 C8 C7 107.5(5) . . ?
N2 C6 C5 106.9(5) . . ?
N1 C5 C6 108.1(5) . . ?
N3 C7 C8 106.1(5) . . ?

_refine_diff_density_max         1.212
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.130

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1884190'
loop_
_audit_author_name
_audit_author_address
'Vladimir Stilinovic' 'University of Zagreb'
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_1                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: One of the cations (Co2, N7-12 C7-12) is apparently somewhat 
disordered possibly due to the presence of the other enantiomes (cf. 
compound 2 of the same series). Unfortunatelly, due to the small size of 
the crystals and their subsequent poor diffraction, the quality of the data
made modeling this disorder impossible. The unresolved disorder has therefore
led to a number of problems with the displacement parameters of the atoms 
comprising the cation.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo22 O74, 5(C6 H24 Co N6), 20(H2 O), Na'
_chemical_formula_sum            'C30 H160 Co5 Mo22 N30 Na O94'
_chemical_formula_weight         4874.19

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.1166(5)
_cell_length_b                   15.9037(8)
_cell_length_c                   18.8331(9)
_cell_angle_alpha                114.783(5)
_cell_angle_beta                 100.360(4)
_cell_angle_gamma                94.961(4)
_cell_volume                     3450.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9276
_cell_measurement_theta_min      3.7006
_cell_measurement_theta_max      36.4250

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      2.379
_exptl_crystal_density_method    pycnometer
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_F_000             2372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_min  0.62750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            28787
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.720
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             11713
_reflns_number_gt                6351
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11713
_refine_ls_number_parameters     667
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O101 O 0.2663(5) 0.2873(5) 0.5502(4) 0.0506(19) Uani 1 1 d . . . . .
N6 N 0.1260(7) -0.3119(6) -0.0271(5) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.1814 -0.2686 -0.0170 0.071 Uiso 1 1 calc R U . . .
H6B H 0.1164 -0.3075 0.0198 0.071 Uiso 1 1 calc R U . . .
O100 O 0.3745(7) -0.3300(6) 0.1842(5) 0.084(3) Uani 1 1 d . . . . .
N9 N 0.4415(7) 0.2317(7) 0.3949(6) 0.070(3) Uani 1 1 d . . . . .
H9A H 0.3995 0.2735 0.4108 0.085 Uiso 1 1 calc R U . . .
H9B H 0.4029 0.1795 0.3537 0.085 Uiso 1 1 calc R U . . .
N8 N 0.4491(8) 0.2998(7) 0.2800(6) 0.077(3) Uani 1 1 d . . . . .
H8A H 0.4813 0.3056 0.2441 0.092 Uiso 1 1 calc R U . . .
H8B H 0.3992 0.2485 0.2539 0.092 Uiso 1 1 calc R U . . .
C2 C -0.1784(9) -0.2573(8) -0.0193(6) 0.057(3) Uani 1 1 d . . . . .
H2A H -0.1638 -0.1890 0.0075 0.069 Uiso 1 1 calc R U . . .
H2B H -0.2297 -0.2794 0.0032 0.069 Uiso 1 1 calc R U . . .
N11 N 0.5675(9) 0.1618(8) 0.2873(8) 0.104(3) Uani 1 1 d . U . . .
H11A H 0.5993 0.1346 0.3157 0.125 Uiso 1 1 calc R U . . .
H11B H 0.5035 0.1275 0.2613 0.125 Uiso 1 1 calc R U . . .
C3 C 0.0921(8) -0.1077(6) -0.0642(6) 0.044(3) Uani 1 1 d . . . . .
H3A H 0.1404 -0.0491 -0.0285 0.053 Uiso 1 1 calc R U . . .
H3B H 0.0359 -0.0946 -0.0972 0.053 Uiso 1 1 calc R U . . .
C1 C -0.2192(8) -0.2928(7) -0.1085(6) 0.049(3) Uani 1 1 d . . . . .
H1A H -0.2758 -0.2612 -0.1194 0.059 Uiso 1 1 calc R U . . .
H1B H -0.2459 -0.3600 -0.1338 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0418(10) -0.4712(8) -0.1117(6) 0.065(4) Uani 1 1 d . . . . .
H5A H 0.0478 -0.5319 -0.1525 0.078 Uiso 1 1 calc R U . . .
H5B H 0.0141 -0.4809 -0.0708 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1490(9) -0.1777(7) -0.1164(6) 0.052(3) Uani 1 1 d . . . . .
H4A H 0.1691 -0.1578 -0.1549 0.062 Uiso 1 1 calc R U . . .
H4B H 0.2125 -0.1819 -0.0835 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4853(11) 0.4538(9) 0.3764(8) 0.080(4) Uani 1 1 d . . . . .
H7A H 0.4570 0.5073 0.4094 0.096 Uiso 1 1 calc R U . . .
H7B H 0.5349 0.4752 0.3524 0.096 Uiso 1 1 calc R U . . .
C6 C 0.1480(11) -0.4069(9) -0.0749(7) 0.068(4) Uani 1 1 d . . . . .
H6C H 0.1933 -0.4269 -0.0405 0.081 Uiso 1 1 calc R U . . .
H6D H 0.1820 -0.4068 -0.1165 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3998(11) 0.3805(9) 0.3135(8) 0.081(4) Uani 1 1 d . . . . .
H8C H 0.3436 0.3667 0.3362 0.097 Uiso 1 1 calc R U . . .
H8D H 0.3711 0.3998 0.2727 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4854(12) 0.2100(11) 0.4614(8) 0.091(5) Uani 1 1 d . . . . .
H9C H 0.4396 0.2235 0.4984 0.109 Uiso 1 1 calc R U . . .
H9D H 0.4889 0.1435 0.4403 0.109 Uiso 1 1 calc R U . . .
C11 C 0.7059(12) 0.2505(14) 0.2681(11) 0.205(13) Uani 1 1 d . . . . .
H11C H 0.7713 0.2411 0.2948 0.246 Uiso 1 1 calc R U . . .
H11D H 0.7204 0.2678 0.2268 0.246 Uiso 1 1 calc R U . . .
C10 C 0.5849(12) 0.2627(15) 0.5018(11) 0.144(8) Uani 1 1 d . . . . .
H10A H 0.6205 0.2344 0.5335 0.173 Uiso 1 1 calc R U . . .
H10B H 0.5783 0.3254 0.5387 0.173 Uiso 1 1 calc R U . . .
O104 O 0.2389(6) -0.2510(5) 0.2783(4) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.6252(18) 0.1581(16) 0.2286(13) 0.179(5) Uani 1 1 d . U . . .
H12A H 0.5783 0.1529 0.1803 0.215 Uiso 1 1 calc R U . . .
H12B H 0.6608 0.1043 0.2143 0.215 Uiso 1 1 calc R U . . .
Mo6 Mo 0.13559(7) 0.15008(5) 0.30116(4) 0.0323(2) Uani 1 1 d . . . . .
Mo10 Mo -0.02096(6) 0.37910(5) 0.45031(4) 0.0294(2) Uani 1 1 d . . . . .
Mo5 Mo 0.25222(7) 0.05626(6) 0.15884(5) 0.0343(2) Uani 1 1 d . . . . .
Mo8 Mo 0.22890(7) 0.36066(6) 0.51002(5) 0.0339(2) Uani 1 1 d . . . . .
Mo7 Mo 0.00801(7) -0.06257(6) 0.21649(5) 0.0341(2) Uani 1 1 d . . . . .
Mo9 Mo 0.10535(7) 0.44896(6) 0.65043(4) 0.0361(2) Uani 1 1 d . . . . .
Mo3 Mo 0.27079(7) -0.02132(6) 0.30488(5) 0.0374(2) Uani 1 1 d . . . . .
Mo11 Mo -0.12614(7) 0.50346(6) 0.61122(5) 0.0347(2) Uani 1 1 d . . . . .
Mo4 Mo 0.12330(8) -0.24062(6) 0.20550(5) 0.0419(2) Uani 1 1 d . . . . .
Mo2 Mo 0.37227(7) -0.11879(7) 0.14221(6) 0.0471(3) Uani 1 1 d . . . . .
Co11 Co 0.00244(12) -0.28690(9) -0.08310(7) 0.0415(4) Uani 1 1 d . . . . .
Mo1 Mo 0.37353(9) -0.22200(8) 0.25720(7) 0.0648(3) Uani 1 1 d . . . . .
O001 O -0.0547(5) 0.2831(4) 0.3603(3) 0.0387(16) Uani 1 1 d . . . . .
O002 O 0.2554(5) 0.1670(4) 0.2612(3) 0.0358(16) Uani 1 1 d . . . . .
O003 O 0.1709(5) 0.2488(4) 0.3975(3) 0.0400(17) Uani 1 1 d . . . . .
O004 O 0.0443(5) -0.1772(4) 0.1480(3) 0.0341(15) Uani 1 1 d . . . . .
O005 O 0.0277(4) 0.5181(4) 0.5782(3) 0.0303(15) Uani 1 1 d . . . . .
O006 O 0.1510(4) 0.0140(4) 0.2189(3) 0.0284(14) Uani 1 1 d . . . . .
O007 O -0.0442(5) 0.4240(4) 0.6412(3) 0.0426(17) Uani 1 1 d . . . . .
O008 O -0.1011(5) 0.5965(4) 0.7053(3) 0.0451(18) Uani 1 1 d . . . . .
O009 O 0.2272(5) 0.4660(4) 0.6060(3) 0.0368(16) Uani 1 1 d . . . . .
O010 O 0.3412(5) 0.3975(5) 0.4879(4) 0.0471(18) Uani 1 1 d . . . . .
O011 O 0.0628(5) 0.3397(4) 0.5187(3) 0.0338(15) Uani 1 1 d . . . . .
O012 O 0.2541(5) -0.0725(4) 0.0968(3) 0.0356(16) Uani 1 1 d . . . . .
O013 O 0.1354(5) 0.4246(4) 0.4488(3) 0.0316(15) Uani 1 1 d . . . . .
O014 O 0.1548(5) 0.0726(4) 0.0964(3) 0.0417(17) Uani 1 1 d . . . . .
O015 O -0.0683(5) -0.0422(4) 0.1438(4) 0.0440(17) Uani 1 1 d . . . . .
O016 O 0.0515(5) 0.1823(4) 0.2431(3) 0.0390(16) Uani 1 1 d . . . . .
O017 O 0.1419(5) -0.0902(4) 0.2953(3) 0.0405(17) Uani 1 1 d . . . . .
O018 O -0.0805(5) -0.1026(5) 0.2576(4) 0.0513(19) Uani 1 1 d . . . . .
O019 O 0.1429(5) 0.5534(4) 0.7362(3) 0.0465(18) Uani 1 1 d . . . . .
O020 O 0.3533(5) 0.0123(4) 0.2450(4) 0.0432(17) Uani 1 1 d . . . . .
N2 N -0.0803(7) -0.2952(6) -0.0089(4) 0.046(2) Uani 1 1 d . . . . .
H2C H -0.0965 -0.3550 -0.0182 0.055 Uiso 1 1 calc R U . . .
H2D H -0.0424 -0.2626 0.0416 0.055 Uiso 1 1 calc R U . . .
O022 O 0.2581(5) 0.0889(5) 0.3720(4) 0.0459(18) Uani 1 1 d . . . . .
O023 O 0.0379(5) 0.0653(4) 0.3125(3) 0.0387(16) Uani 1 1 d . . . . .
O024 O 0.1197(6) -0.3384(4) 0.1180(4) 0.0501(19) Uani 1 1 d . . . . .
O025 O 0.2668(5) -0.1598(4) 0.2026(4) 0.0428(17) Uani 1 1 d . . . . .
N5 N -0.0282(7) -0.4243(5) -0.1481(4) 0.048(2) Uani 1 1 d . . . . .
H5C H -0.0950 -0.4461 -0.1524 0.058 Uiso 1 1 calc R U . . .
H5D H -0.0199 -0.4381 -0.1975 0.058 Uiso 1 1 calc R U . . .
O027 O 0.3601(6) -0.0557(5) 0.3617(4) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.0488(6) -0.1497(5) -0.0175(4) 0.042(2) Uani 1 1 d . . . . .
H3C H -0.0056 -0.1236 -0.0019 0.050 Uiso 1 1 calc R U . . .
H3D H 0.0977 -0.1385 0.0264 0.050 Uiso 1 1 calc R U . . .
O029 O 0.1411(6) 0.3667(5) 0.6802(4) 0.054(2) Uani 1 1 d . . . . .
O030 O 0.3656(5) 0.1089(4) 0.1491(4) 0.0493(19) Uani 1 1 d . . . . .
N1 N -0.1279(6) -0.2718(5) -0.1407(4) 0.044(2) Uani 1 1 d . . . . .
H1C H -0.1221 -0.2131 -0.1352 0.053 Uiso 1 1 calc R U . . .
H1D H -0.1396 -0.3106 -0.1929 0.053 Uiso 1 1 calc R U . . .
O033 O -0.1367(5) 0.3819(4) 0.4837(3) 0.0401(16) Uani 1 1 d . . . . .
O034 O 0.3493(6) -0.2253(5) 0.0606(4) 0.063(2) Uani 1 1 d . . . . .
O035 O 0.0276(6) -0.2713(5) 0.2433(4) 0.061(2) Uani 1 1 d . . . . .
O036 O 0.4612(6) -0.1440(5) 0.2249(5) 0.067(2) Uani 1 1 d . . . . .
O037 O -0.2543(5) 0.4545(5) 0.5934(4) 0.0440(17) Uani 1 1 d . . . . .
N4 N 0.0790(7) -0.2696(5) -0.1590(4) 0.043(2) Uani 1 1 d . . . . .
H4C H 0.1164 -0.3151 -0.1765 0.051 Uiso 1 1 calc R U . . .
H4D H 0.0334 -0.2720 -0.2013 0.051 Uiso 1 1 calc R U . . .
O040 O 0.4770(5) -0.0556(5) 0.1322(4) 0.059(2) Uani 1 1 d . . . . .
O041 O 0.4603(7) -0.2127(7) 0.3420(6) 0.093(3) Uani 1 1 d . . . . .
Co2 Co 0.55230(13) 0.28190(12) 0.35966(10) 0.0679(5) Uani 1 1 d . U . . .
N12 N 0.6665(8) 0.3283(8) 0.3279(7) 0.096(4) Uani 1 1 d . . . . .
H12C H 0.6453 0.3662 0.3067 0.116 Uiso 1 1 calc R U . . .
H12D H 0.7189 0.3620 0.3712 0.116 Uiso 1 1 calc R U . . .
N7 N 0.5391(8) 0.4100(7) 0.4268(6) 0.080(3) Uani 1 1 d . . . . .
H7C H 0.5019 0.4100 0.4620 0.096 Uiso 1 1 calc R U . . .
H7D H 0.6028 0.4441 0.4544 0.096 Uiso 1 1 calc R U . . .
N10 N 0.6476(8) 0.2703(8) 0.4503(6) 0.087(4) Uani 1 1 d . . . . .
H10C H 0.6771 0.2195 0.4311 0.105 Uiso 1 1 calc R U . . .
H10D H 0.6986 0.3208 0.4771 0.105 Uiso 1 1 calc 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
O101 Mo8 1.697(7) . ?
N6 C6 1.484(12) . ?
N6 Co11 1.935(9) . ?
O100 Mo1 1.694(8) . ?
N9 C9 1.468(14) . ?
N9 Co2 1.944(9) . ?
N8 C8 1.440(13) . ?
N8 Co2 1.965(10) . ?
C2 N2 1.483(12) . ?
C2 C1 1.503(13) . ?
N11 C12 1.433(18) . ?
N11 Co2 1.878(10) . ?
C3 N3 1.467(12) . ?
C3 C4 1.501(12) . ?
C1 N1 1.508(12) . ?
C5 N5 1.481(12) . ?
C5 C6 1.509(16) . ?
C4 N4 1.463(12) . ?
C7 C8 1.469(16) . ?
C7 N7 1.511(14) . ?
C9 C10 1.380(18) . ?
C11 N12 1.490(15) . ?
C11 C12 1.54(2) . ?
C10 N10 1.414(17) . ?
O104 Mo4 1.921(7) . ?
O104 Mo1 1.938(7) . ?
Mo6 O016 1.676(6) . ?
Mo6 O003 1.776(6) . ?
Mo6 O023 1.884(6) . ?
Mo6 O002 1.905(6) . ?
Mo6 O006 2.122(5) . ?
Mo6 O022 2.429(7) . ?
Mo6 Mo5 3.2042(11) . ?
Mo6 Mo7 3.2125(12) . ?
Mo10 O001 1.687(5) . ?
Mo10 O033 1.742(6) . ?
Mo10 O011 1.883(6) . ?
Mo10 O005 1.927(6) 2_566 ?
Mo10 O013 2.123(6) . ?
Mo10 O005 2.416(5) . ?
Mo5 O014 1.690(6) . ?
Mo5 O030 1.720(7) . ?
Mo5 O012 1.890(6) . ?
Mo5 O002 1.983(5) . ?
Mo5 O006 2.125(6) . ?
Mo5 O020 2.284(6) . ?
Mo8 O010 1.721(6) . ?
Mo8 O009 1.886(5) . ?
Mo8 O003 2.064(6) . ?
Mo8 O013 2.134(6) . ?
Mo8 O011 2.220(6) . ?
Mo7 O015 1.707(6) . ?
Mo7 O018 1.720(6) . ?
Mo7 O004 1.900(5) . ?
Mo7 O023 2.021(6) . ?
Mo7 O006 2.129(6) . ?
Mo7 O017 2.286(6) . ?
Mo9 O029 1.696(7) . ?
Mo9 O019 1.713(6) . ?
Mo9 O007 1.929(7) . ?
Mo9 O009 1.980(6) . ?
Mo9 O005 2.246(6) . ?
Mo9 O011 2.281(5) . ?
Mo3 O027 1.723(7) . ?
Mo3 O022 1.723(6) . ?
Mo3 O017 1.869(7) . ?
Mo3 O020 1.891(6) . ?
Mo3 O025 2.226(6) . ?
Mo3 O006 2.325(5) . ?
Mo11 O037 1.702(6) . ?
Mo11 O008 1.716(5) . ?
Mo11 O013 1.914(6) 2_566 ?
Mo11 O007 1.921(6) . ?
Mo11 O005 2.237(6) . ?
Mo11 O033 2.338(6) . ?
Mo4 O035 1.681(7) . ?
Mo4 O024 1.717(6) . ?
Mo4 O004 1.989(6) . ?
Mo4 O025 2.208(6) . ?
Mo4 O017 2.237(6) . ?
Mo4 Mo1 3.2014(15) . ?
Mo2 O034 1.698(7) . ?
Mo2 O040 1.716(7) . ?
Mo2 O036 1.974(8) . ?
Mo2 O012 1.981(6) . ?
Mo2 O025 2.160(6) . ?
Mo2 O020 2.244(6) . ?
Mo2 Mo1 3.2182(15) . ?
Co11 N1 1.944(8) . ?
Co11 N2 1.956(8) . ?
Co11 N5 1.966(7) . ?
Co11 N3 1.974(8) . ?
Co11 N4 1.981(7) . ?
Mo1 O041 1.728(8) . ?
Mo1 O036 1.967(8) . ?
Mo1 O025 2.138(6) . ?
O005 Mo10 1.927(6) 2_566 ?
O013 Mo11 1.914(6) 2_566 ?
Co2 N12 1.909(10) . ?
Co2 N7 1.939(9) . ?
Co2 N10 2.011(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
C6 N6 Co11 111.8(7) . . ?
C9 N9 Co2 111.4(8) . . ?
C8 N8 Co2 114.4(8) . . ?
N2 C2 C1 105.9(7) . . ?
C12 N11 Co2 116.6(12) . . ?
N3 C3 C4 106.9(8) . . ?
C2 C1 N1 106.9(8) . . ?
N5 C5 C6 106.6(9) . . ?
N4 C4 C3 108.7(8) . . ?
C8 C7 N7 106.7(11) . . ?
N6 C6 C5 105.5(9) . . ?
N8 C8 C7 104.4(11) . . ?
C10 C9 N9 110.5(14) . . ?
N12 C11 C12 111.5(12) . . ?
C9 C10 N10 113.6(15) . . ?
Mo4 O104 Mo1 112.1(3) . . ?
N11 C12 C11 106.0(16) . . ?
O016 Mo6 O003 105.2(3) . . ?
O016 Mo6 O023 98.3(3) . . ?
O003 Mo6 O023 104.0(3) . . ?
O016 Mo6 O002 96.7(3) . . ?
O003 Mo6 O002 100.2(3) . . ?
O023 Mo6 O002 147.0(2) . . ?
O016 Mo6 O006 102.7(2) . . ?
O003 Mo6 O006 152.0(2) . . ?
O023 Mo6 O006 74.6(2) . . ?
O002 Mo6 O006 73.5(2) . . ?
O016 Mo6 O022 173.8(2) . . ?
O003 Mo6 O022 80.9(2) . . ?
O023 Mo6 O022 81.1(2) . . ?
O002 Mo6 O022 80.9(2) . . ?
O006 Mo6 O022 71.2(2) . . ?
O016 Mo6 Mo5 90.74(19) . . ?
O003 Mo6 Mo5 135.0(2) . . ?
O023 Mo6 Mo5 115.17(16) . . ?
O002 Mo6 Mo5 35.30(17) . . ?
O006 Mo6 Mo5 41.06(15) . . ?
O022 Mo6 Mo5 83.98(14) . . ?
O016 Mo6 Mo7 92.6(2) . . ?
O003 Mo6 Mo7 139.1(2) . . ?
O023 Mo6 Mo7 36.05(16) . . ?
O002 Mo6 Mo7 114.16(17) . . ?
O006 Mo6 Mo7 40.99(15) . . ?
O022 Mo6 Mo7 83.34(16) . . ?
Mo5 Mo6 Mo7 79.78(3) . . ?
O001 Mo10 O033 102.6(3) . . ?
O001 Mo10 O011 104.1(3) . . ?
O033 Mo10 O011 100.6(3) . . ?
O001 Mo10 O005 103.3(3) . 2_566 ?
O033 Mo10 O005 98.1(3) . 2_566 ?
O011 Mo10 O005 142.3(2) . 2_566 ?
O001 Mo10 O013 98.8(2) . . ?
O033 Mo10 O013 158.5(2) . . ?
O011 Mo10 O013 76.4(2) . . ?
O005 Mo10 O013 74.2(2) 2_566 . ?
O001 Mo10 O005 179.2(3) . . ?
O033 Mo10 O005 77.8(2) . . ?
O011 Mo10 O005 76.5(2) . . ?
O005 Mo10 O005 75.9(2) 2_566 . ?
O013 Mo10 O005 80.8(2) . . ?
O014 Mo5 O030 104.0(3) . . ?
O014 Mo5 O012 100.2(3) . . ?
O030 Mo5 O012 101.3(3) . . ?
O014 Mo5 O002 99.6(3) . . ?
O030 Mo5 O002 91.7(3) . . ?
O012 Mo5 O002 152.9(3) . . ?
O014 Mo5 O006 95.2(3) . . ?
O030 Mo5 O006 156.7(3) . . ?
O012 Mo5 O006 87.9(2) . . ?
O002 Mo5 O006 72.0(2) . . ?
O014 Mo5 O020 166.9(3) . . ?
O030 Mo5 O020 89.0(3) . . ?
O012 Mo5 O020 74.9(2) . . ?
O002 Mo5 O020 81.8(2) . . ?
O006 Mo5 O020 72.6(2) . . ?
O014 Mo5 Mo6 88.65(19) . . ?
O030 Mo5 Mo6 125.4(2) . . ?
O012 Mo5 Mo6 128.85(17) . . ?
O002 Mo5 Mo6 33.72(17) . . ?
O006 Mo5 Mo6 40.99(14) . . ?
O020 Mo5 Mo6 85.37(15) . . ?
O101 Mo8 O010 104.0(3) . . ?
O101 Mo8 O009 98.5(3) . . ?
O010 Mo8 O009 101.6(3) . . ?
O101 Mo8 O003 91.4(3) . . ?
O010 Mo8 O003 94.8(3) . . ?
O009 Mo8 O003 158.1(3) . . ?
O101 Mo8 O013 161.9(3) . . ?
O010 Mo8 O013 91.9(3) . . ?
O009 Mo8 O013 86.3(2) . . ?
O003 Mo8 O013 78.7(2) . . ?
O101 Mo8 O011 94.5(3) . . ?
O010 Mo8 O011 161.5(3) . . ?
O009 Mo8 O011 76.9(2) . . ?
O003 Mo8 O011 82.9(2) . . ?
O013 Mo8 O011 69.6(2) . . ?
O015 Mo7 O018 104.6(3) . . ?
O015 Mo7 O004 98.1(3) . . ?
O018 Mo7 O004 101.2(3) . . ?
O015 Mo7 O023 101.7(3) . . ?
O018 Mo7 O023 89.7(3) . . ?
O004 Mo7 O023 154.2(2) . . ?
O015 Mo7 O006 95.2(3) . . ?
O018 Mo7 O006 155.3(3) . . ?
O004 Mo7 O006 90.2(2) . . ?
O023 Mo7 O006 71.8(2) . . ?
O015 Mo7 O017 165.2(2) . . ?
O018 Mo7 O017 89.3(3) . . ?
O004 Mo7 O017 74.0(2) . . ?
O023 Mo7 O017 82.8(2) . . ?
O006 Mo7 O017 72.7(2) . . ?
O015 Mo7 Mo6 91.0(2) . . ?
O018 Mo7 Mo6 122.9(2) . . ?
O004 Mo7 Mo6 130.94(18) . . ?
O023 Mo7 Mo6 33.27(17) . . ?
O006 Mo7 Mo6 40.84(14) . . ?
O017 Mo7 Mo6 85.22(16) . . ?
O029 Mo9 O019 104.8(3) . . ?
O029 Mo9 O007 98.6(3) . . ?
O019 Mo9 O007 101.0(3) . . ?
O029 Mo9 O009 98.9(3) . . ?
O019 Mo9 O009 95.8(3) . . ?
O007 Mo9 O009 151.7(2) . . ?
O029 Mo9 O005 162.2(3) . . ?
O019 Mo9 O005 92.3(3) . . ?
O007 Mo9 O005 72.7(2) . . ?
O009 Mo9 O005 84.1(2) . . ?
O029 Mo9 O011 90.9(3) . . ?
O019 Mo9 O011 162.5(3) . . ?
O007 Mo9 O011 83.9(2) . . ?
O009 Mo9 O011 73.7(2) . . ?
O005 Mo9 O011 73.1(2) . . ?
O027 Mo3 O022 104.0(3) . . ?
O027 Mo3 O017 103.1(3) . . ?
O022 Mo3 O017 99.5(3) . . ?
O027 Mo3 O020 102.5(3) . . ?
O022 Mo3 O020 99.9(3) . . ?
O017 Mo3 O020 142.8(3) . . ?
O027 Mo3 O025 86.0(3) . . ?
O022 Mo3 O025 170.0(3) . . ?
O017 Mo3 O025 77.7(2) . . ?
O020 Mo3 O025 77.6(2) . . ?
O027 Mo3 O006 175.2(3) . . ?
O022 Mo3 O006 80.7(2) . . ?
O017 Mo3 O006 76.4(2) . . ?
O020 Mo3 O006 75.9(2) . . ?
O025 Mo3 O006 89.2(2) . . ?
O037 Mo11 O008 104.2(3) . . ?
O037 Mo11 O013 102.5(3) . 2_566 ?
O008 Mo11 O013 97.2(3) . 2_566 ?
O037 Mo11 O007 105.6(3) . . ?
O008 Mo11 O007 97.1(3) . . ?
O013 Mo11 O007 144.0(2) 2_566 . ?
O037 Mo11 O005 154.4(2) . . ?
O008 Mo11 O005 101.3(3) . . ?
O013 Mo11 O005 71.8(2) 2_566 . ?
O007 Mo11 O005 73.1(2) . . ?
O037 Mo11 O033 83.3(3) . . ?
O008 Mo11 O033 172.4(3) . . ?
O013 Mo11 O033 81.4(2) 2_566 . ?
O007 Mo11 O033 80.2(2) . . ?
O005 Mo11 O033 71.2(2) . . ?
O035 Mo4 O024 105.3(3) . . ?
O035 Mo4 O104 96.3(3) . . ?
O024 Mo4 O104 101.0(3) . . ?
O035 Mo4 O004 99.1(3) . . ?
O024 Mo4 O004 93.3(3) . . ?
O104 Mo4 O004 155.3(3) . . ?
O035 Mo4 O025 158.7(3) . . ?
O024 Mo4 O025 95.0(3) . . ?
O104 Mo4 O025 73.1(3) . . ?
O004 Mo4 O025 85.8(2) . . ?
O035 Mo4 O017 90.3(3) . . ?
O024 Mo4 O017 161.2(3) . . ?
O104 Mo4 O017 87.3(3) . . ?
O004 Mo4 O017 73.6(2) . . ?
O025 Mo4 O017 71.1(2) . . ?
O035 Mo4 Mo1 130.4(3) . . ?
O024 Mo4 Mo1 89.5(2) . . ?
O104 Mo4 Mo1 34.1(2) . . ?
O004 Mo4 Mo1 127.46(17) . . ?
O025 Mo4 Mo1 41.72(16) . . ?
O017 Mo4 Mo1 88.04(17) . . ?
O034 Mo2 O040 104.2(3) . . ?
O034 Mo2 O036 101.2(3) . . ?
O040 Mo2 O036 93.1(3) . . ?
O034 Mo2 O012 94.8(3) . . ?
O040 Mo2 O012 100.2(3) . . ?
O036 Mo2 O012 156.0(3) . . ?
O034 Mo2 O025 95.9(3) . . ?
O040 Mo2 O025 157.8(3) . . ?
O036 Mo2 O025 73.6(3) . . ?
O012 Mo2 O025 87.1(2) . . ?
O034 Mo2 O020 163.8(3) . . ?
O040 Mo2 O020 89.6(3) . . ?
O036 Mo2 O020 86.2(3) . . ?
O012 Mo2 O020 74.2(2) . . ?
O025 Mo2 O020 72.1(2) . . ?
O034 Mo2 Mo1 89.9(3) . . ?
O040 Mo2 Mo1 128.2(3) . . ?
O036 Mo2 Mo1 35.2(2) . . ?
O012 Mo2 Mo1 128.36(17) . . ?
O025 Mo2 Mo1 41.26(17) . . ?
O020 Mo2 Mo1 87.96(17) . . ?
N6 Co11 N1 175.2(4) . . ?
N6 Co11 N2 92.4(4) . . ?
N1 Co11 N2 85.1(3) . . ?
N6 Co11 N5 83.8(4) . . ?
N1 Co11 N5 92.2(3) . . ?
N2 Co11 N5 91.8(3) . . ?
N6 Co11 N3 91.5(4) . . ?
N1 Co11 N3 92.7(3) . . ?
N2 Co11 N3 91.9(3) . . ?
N5 Co11 N3 174.1(4) . . ?
N6 Co11 N4 91.9(3) . . ?
N1 Co11 N4 90.8(3) . . ?
N2 Co11 N4 174.7(3) . . ?
N5 Co11 N4 91.6(3) . . ?
N3 Co11 N4 85.0(3) . . ?
O100 Mo1 O041 104.9(4) . . ?
O100 Mo1 O104 98.0(4) . . ?
O041 Mo1 O104 101.5(4) . . ?
O100 Mo1 O036 99.5(4) . . ?
O041 Mo1 O036 100.4(4) . . ?
O104 Mo1 O036 147.4(3) . . ?
O100 Mo1 O025 106.4(3) . . ?
O041 Mo1 O025 148.6(3) . . ?
O104 Mo1 O025 74.4(3) . . ?
O036 Mo1 O025 74.3(3) . . ?
O100 Mo1 Mo4 93.8(3) . . ?
O041 Mo1 Mo4 134.3(3) . . ?
O104 Mo1 Mo4 33.78(19) . . ?
O036 Mo1 Mo4 117.4(2) . . ?
O025 Mo1 Mo4 43.40(17) . . ?
O100 Mo1 Mo2 94.8(3) . . ?
O041 Mo1 Mo2 134.7(3) . . ?
O104 Mo1 Mo2 115.8(2) . . ?
O036 Mo1 Mo2 35.3(2) . . ?
O025 Mo1 Mo2 41.77(17) . . ?
Mo4 Mo1 Mo2 82.96(3) . . ?
Mo6 O002 Mo5 111.0(3) . . ?
Mo6 O003 Mo8 173.6(4) . . ?
Mo7 O004 Mo4 114.6(3) . . ?
Mo10 O005 Mo11 102.3(2) 2_566 . ?
Mo10 O005 Mo9 152.2(3) 2_566 . ?
Mo11 O005 Mo9 93.7(2) . . ?
Mo10 O005 Mo10 104.1(2) 2_566 . ?
Mo11 O005 Mo10 95.9(2) . . ?
Mo9 O005 Mo10 96.5(2) . . ?
Mo6 O006 Mo5 97.9(2) . . ?
Mo6 O006 Mo7 98.2(2) . . ?
Mo5 O006 Mo7 150.7(3) . . ?
Mo6 O006 Mo3 99.5(2) . . ?
Mo5 O006 Mo3 101.0(2) . . ?
Mo7 O006 Mo3 100.3(2) . . ?
Mo11 O007 Mo9 116.4(3) . . ?
Mo8 O009 Mo9 113.1(3) . . ?
Mo10 O011 Mo8 109.1(3) . . ?
Mo10 O011 Mo9 113.0(2) . . ?
Mo8 O011 Mo9 91.6(2) . . ?
Mo5 O012 Mo2 113.9(3) . . ?
Mo11 O013 Mo10 107.0(3) 2_566 . ?
Mo11 O013 Mo8 149.1(3) 2_566 . ?
Mo10 O013 Mo8 103.7(2) . . ?
Mo3 O017 Mo4 110.8(3) . . ?
Mo3 O017 Mo7 110.5(3) . . ?
Mo4 O017 Mo7 92.7(2) . . ?
Mo3 O020 Mo2 109.2(3) . . ?
Mo3 O020 Mo5 110.4(3) . . ?
Mo2 O020 Mo5 91.6(2) . . ?
C2 N2 Co11 110.3(6) . . ?
Mo3 O022 Mo6 108.6(3) . . ?
Mo6 O023 Mo7 110.7(3) . . ?
Mo1 O025 Mo2 97.0(2) . . ?
Mo1 O025 Mo4 94.9(2) . . ?
Mo2 O025 Mo4 153.6(3) . . ?
Mo1 O025 Mo3 102.5(3) . . ?
Mo2 O025 Mo3 100.7(3) . . ?
Mo4 O025 Mo3 99.6(2) . . ?
C5 N5 Co11 111.5(6) . . ?
C3 N3 Co11 110.3(5) . . ?
C1 N1 Co11 110.5(6) . . ?
Mo10 O033 Mo11 115.1(3) . . ?
Mo1 O036 Mo2 109.5(4) . . ?
C4 N4 Co11 108.2(5) . . ?
N11 Co2 N12 85.7(5) . . ?
N11 Co2 N7 174.5(5) . . ?
N12 Co2 N7 90.1(5) . . ?
N11 Co2 N9 93.1(5) . . ?
N12 Co2 N9 176.8(5) . . ?
N7 Co2 N9 91.3(4) . . ?
N11 Co2 N8 94.9(5) . . ?
N12 Co2 N8 91.2(5) . . ?
N7 Co2 N8 81.7(5) . . ?
N9 Co2 N8 91.9(4) . . ?
N11 Co2 N10 90.1(5) . . ?
N12 Co2 N10 93.6(5) . . ?
N7 Co2 N10 93.6(5) . . ?
N9 Co2 N10 83.4(4) . . ?
N8 Co2 N10 173.3(4) . . ?
C11 N12 Co2 111.8(10) . . ?
C7 N7 Co2 111.0(7) . . ?
C10 N10 Co2 107.3(9) . . ?

_refine_diff_density_max         1.795
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.159



####################################################################### 
# 
# 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_Co(ox)(en2)Cl
_database_code_depnum_ccdc_archive 'CCDC 1885357'
loop_
_audit_author_name
_audit_author_address
'Vladimir Stilinovic' 'University of Zagreb'
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-13 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            'C6 H24 Cl Co N4 O8'
_chemical_formula_weight         374.67

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'
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'

_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'

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

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

_cell_length_a                   6.3320(3)
_cell_length_b                   11.9658(5)
_cell_length_c                   20.2599(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1535.04(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3725
_cell_measurement_theta_min      3.9420
_cell_measurement_theta_max      37.0286

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_min  0.49530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            7267
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.956
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3271
_reflns_number_gt                2651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.989

_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury CSD 3.10.3 (Build 205818) 
Created on uto kol 14 05:36:29 2018
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_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)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3271
_refine_ls_number_parameters     213
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.936
_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
O5 O 0.6785(9) -0.1205(4) 0.94087(19) 0.0614(11) Uani 1 1 d D . . . .
O6 O 0.3055(8) 0.3007(4) 0.9527(2) 0.0628(11) Uani 1 1 d D . . . .
O7 O 0.9771(7) 0.4207(4) 1.00474(19) 0.0574(11) Uani 1 1 d D . . . .
O8 O 0.5625(9) 0.6662(4) 0.9863(3) 0.0802(15) Uani 1 1 d D . . . .
H6 H 1.090(8) 0.388(6) 0.983(3) 0.11(3) Uiso 1 1 d D . . . .
H1 H 0.602(8) -0.060(3) 0.952(3) 0.06(2) Uiso 1 1 d D . . . .
H5 H 0.866(7) 0.427(6) 0.974(2) 0.09(2) Uiso 1 1 d D . . . .
H2 H 0.644(11) -0.188(3) 0.957(3) 0.08(2) Uiso 1 1 d D . . . .
H7 H 0.604(19) 0.595(5) 0.973(5) 0.20(5) Uiso 1 1 d D . . . .
H8 H 0.445(8) 0.641(6) 1.010(3) 0.09(3) Uiso 1 1 d D . . . .
H4 H 0.398(8) 0.343(5) 0.927(2) 0.08(2) Uiso 1 1 d D . . . .
H3 H 0.367(12) 0.231(4) 0.962(3) 0.12(3) Uiso 1 1 d D . . . .
Co1 Co 0.82539(9) 0.06249(4) 0.76377(3) 0.01920(14) Uani 1 1 d . . . . .
O4 O 0.3294(5) -0.1228(2) 0.79342(14) 0.0316(7) Uani 1 1 d . . . . .
O1 O 0.8288(5) -0.0832(2) 0.72423(12) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.8138(6) 0.2031(3) 0.81158(14) 0.0230(7) Uani 1 1 d . . . . .
H2A H 0.9131 0.2494 0.7967 0.028 Uiso 1 1 calc R U . . .
H2B H 0.6885 0.2353 0.8058 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6623(7) -0.1395(3) 0.73760(19) 0.0214(8) Uani 1 1 d . . . . .
O2 O 0.5507(4) 0.0220(2) 0.79623(14) 0.0249(7) Uani 1 1 d . . . . .
O3 O 0.6305(5) -0.2366(2) 0.72106(14) 0.0305(8) Uani 1 1 d . . . . .
N1 N 0.9612(6) 0.0016(3) 0.84241(16) 0.0239(8) Uani 1 1 d . . . . .
H1A H 0.8729 -0.0444 0.8632 0.029 Uiso 1 1 calc R U . . .
H1B H 1.0755 -0.0371 0.8309 0.029 Uiso 1 1 calc R U . . .
N4 N 0.6968(6) 0.1274(3) 0.68500(15) 0.0239(8) Uani 1 1 d . . . . .
H4A H 0.5950 0.0827 0.6702 0.029 Uiso 1 1 calc R U . . .
H4B H 0.6394 0.1932 0.6949 0.029 Uiso 1 1 calc R U . . .
N3 N 1.0917(5) 0.0981(3) 0.72256(16) 0.0237(8) Uani 1 1 d . . . . .
H3A H 1.1794 0.1271 0.7523 0.028 Uiso 1 1 calc R U . . .
H3B H 1.1502 0.0362 0.7065 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8593(8) 0.1423(4) 0.6333(2) 0.0357(12) Uani 1 1 d . . . . .
H4C H 0.8149 0.1983 0.6016 0.043 Uiso 1 1 calc R U . . .
H4D H 0.8837 0.0725 0.6101 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4975(6) -0.0770(3) 0.77928(19) 0.0217(9) Uani 1 1 d . . . . .
C1 C 1.0217(8) 0.0946(4) 0.8869(2) 0.0347(12) Uani 1 1 d . . . . .
H1C H 1.1548 0.1271 0.8731 0.042 Uiso 1 1 calc R U . . .
H1D H 1.0364 0.0680 0.9319 0.042 Uiso 1 1 calc R U . . .
C3 C 1.0565(7) 0.1794(4) 0.6685(2) 0.0301(11) Uani 1 1 d . . . . .
H3C H 1.1757 0.1797 0.6384 0.036 Uiso 1 1 calc R U . . .
H3D H 1.0386 0.2541 0.6861 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8484(9) 0.1791(4) 0.88242(19) 0.0343(11) Uani 1 1 d . . . . .
H2C H 0.7202 0.1499 0.9022 0.041 Uiso 1 1 calc R U . . .
H2D H 0.8881 0.2468 0.9056 0.041 Uiso 1 1 calc R U . . .
Cl Cl 0.6443(2) 0.45884(10) 0.88773(5) 0.0402(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.919(2) . ?
Co1 O2 1.922(3) . ?
Co1 N3 1.929(3) . ?
Co1 N2 1.943(3) . ?
Co1 N1 1.952(3) . ?
Co1 N4 1.953(3) . ?
O4 C6 1.231(5) . ?
O1 C5 1.280(5) . ?
N2 C2 1.480(5) . ?
C5 O3 1.226(4) . ?
C5 C6 1.537(6) . ?
O2 C6 1.279(5) . ?
N1 C1 1.483(5) . ?
N4 C4 1.479(6) . ?
N3 C3 1.482(5) . ?
C4 C3 1.505(6) . ?
C1 C2 1.495(7) . ?

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 O2 85.65(12) . . ?
O1 Co1 N3 90.57(13) . . ?
O2 Co1 N3 174.23(14) . . ?
O1 Co1 N2 174.54(12) . . ?
O2 Co1 N2 90.77(14) . . ?
N3 Co1 N2 93.30(15) . . ?
O1 Co1 N1 89.80(12) . . ?
O2 Co1 N1 91.45(14) . . ?
N3 Co1 N1 92.90(15) . . ?
N2 Co1 N1 86.17(13) . . ?
O1 Co1 N4 91.43(12) . . ?
O2 Co1 N4 90.14(15) . . ?
N3 Co1 N4 85.58(16) . . ?
N2 Co1 N4 92.69(13) . . ?
N1 Co1 N4 178.05(16) . . ?
C5 O1 Co1 112.4(2) . . ?
C2 N2 Co1 108.0(2) . . ?
O3 C5 O1 125.2(4) . . ?
O3 C5 C6 120.0(4) . . ?
O1 C5 C6 114.8(3) . . ?
C6 O2 Co1 112.3(3) . . ?
C1 N1 Co1 109.2(2) . . ?
C4 N4 Co1 109.7(3) . . ?
C3 N3 Co1 109.5(3) . . ?
N4 C4 C3 106.1(3) . . ?
O4 C6 O2 125.3(4) . . ?
O4 C6 C5 119.9(4) . . ?
O2 C6 C5 114.8(3) . . ?
N1 C1 C2 106.4(4) . . ?
N3 C3 C4 106.3(3) . . ?
N2 C2 C1 107.4(4) . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.067

