# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yy
_database_code_depnum_ccdc_archive 'CCDC 1534612'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2016-08-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H12 Fe N6 O10, H4 O2'
_chemical_formula_sum            'C6 H16 Fe N6 O12'
_chemical_formula_weight         420.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.768(4)
_cell_length_b                   6.4114(12)
_cell_length_c                   6.5376(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     744.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    245
_cell_measurement_temperature    170
_cell_measurement_theta_max      22.154
_cell_measurement_theta_min      3.321
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8290.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4876
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                693
_reflns_number_total             927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         927
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H2WA(0.5) H2WB(0.5)
4.a Free rotating group:
 O2W(H2WA,H2WB)
4.b Rotating group:
 O1W(H1WA,H1WB)
4.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0131(2) Uani 1 4 d S T P . .
O1 O 0.32997(14) 0.5938(4) 0.5000 0.0232(7) Uani 1 2 d S T P . .
O1W O 0.48426(9) 0.7329(3) 0.7244(3) 0.0201(5) Uani 1 1 d . . . . .
H1WA H 0.5227 0.7412 0.8149 0.030 Uiso 1 1 d GR . . . .
H1WB H 0.4423 0.7109 0.7995 0.030 Uiso 1 1 d GR . . . .
O2W O 0.40557(14) 0.2012(5) 1.0000 0.0191(6) Uani 1 2 d S T P . .
H2WA H 0.3894 0.0816 1.0349 0.029 Uiso 0.5 1 d G . . . .
H2WB H 0.3693 0.2739 0.9542 0.029 Uiso 0.5 1 d G . . . .
O2 O 0.13059(13) 0.2743(4) 0.5000 0.0187(6) Uani 1 2 d S T P . .
O3 O 0.20573(14) -0.0086(5) 0.5000 0.0250(7) Uani 1 2 d S T P . .
N1 N 0.38221(16) 0.4246(5) 0.5000 0.0169(7) Uani 1 2 d S TU P . .
N2 N 0.36595(18) 0.0614(5) 0.5000 0.0226(8) Uani 1 2 d S TU P . .
H2A H 0.4148 0.0381 0.5000 0.027 Uiso 1 2 calc RS T P . .
H2B H 0.3343 -0.0440 0.5000 0.027 Uiso 1 2 calc RS T P . .
N3 N 0.25780(16) 0.5192(5) 0.5000 0.0210(8) Uani 1 2 d S T P . .
C00A C 0.26232(19) 0.3189(6) 0.5000 0.0142(8) Uani 1 2 d S T P . .
C00B C 0.34013(19) 0.2559(6) 0.5000 0.0137(8) Uani 1 2 d S T P . .
C00C C 0.1937(2) 0.1814(7) 0.5000 0.0178(9) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0101(4) 0.0134(5) 0.0157(4) 0.000 0.000 -0.0010(3)
O1 0.0113(14) 0.0119(17) 0.0464(19) 0.000 0.000 -0.0003(10)
O1W 0.0129(9) 0.0255(13) 0.0220(10) -0.0074(9) 0.0006(7) -0.0022(7)
O2W 0.0144(13) 0.0177(17) 0.0253(16) 0.000 0.000 -0.0012(11)
O2 0.0111(13) 0.0201(16) 0.0248(15) 0.000 0.000 -0.0015(11)
O3 0.0161(13) 0.0152(17) 0.0437(18) 0.000 0.000 -0.0014(12)
N1 0.0108(15) 0.0119(16) 0.0281(18) 0.000 0.000 0.0003(12)
N2 0.0148(16) 0.0118(18) 0.041(2) 0.000 0.000 -0.0004(12)
N3 0.0105(15) 0.019(2) 0.0338(19) 0.000 0.000 -0.0017(13)
C00A 0.0126(18) 0.012(2) 0.0176(19) 0.000 0.000 0.0001(14)
C00B 0.0150(18) 0.013(2) 0.0133(18) 0.000 0.000 0.0003(15)
C00C 0.0126(18) 0.019(2) 0.021(2) 0.000 0.000 -0.0009(15)

_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
Fe1 O1W 2.1118(19) . ?
Fe1 O1W 2.1118(19) 6_556 ?
Fe1 O1W 2.1118(19) 2_665 ?
Fe1 O1W 2.1118(19) 5_666 ?
Fe1 N1 2.148(3) . ?
Fe1 N1 2.148(3) 5_666 ?
O1 N1 1.428(4) . ?
O1 N3 1.369(4) . ?
O1W H1WA 0.9047 . ?
O1W H1WB 0.9034 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O2 C00C 1.270(4) . ?
O3 C00C 1.237(5) . ?
N1 C00B 1.315(5) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C00B 1.328(5) . ?
N3 C00A 1.287(5) . ?
C00A C00B 1.440(5) . ?
C00A C00C 1.504(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
O1W Fe1 O1W 180.0 . 5_666 ?
O1W Fe1 O1W 92.00(11) 5_666 6_556 ?
O1W Fe1 O1W 88.00(11) . 6_556 ?
O1W Fe1 O1W 88.00(11) 5_666 2_665 ?
O1W Fe1 O1W 92.00(11) . 2_665 ?
O1W Fe1 O1W 180.0 6_556 2_665 ?
O1W Fe1 N1 91.73(8) 6_556 . ?
O1W Fe1 N1 88.27(8) 2_665 . ?
O1W Fe1 N1 88.27(8) 6_556 5_666 ?
O1W Fe1 N1 91.73(8) 5_666 5_666 ?
O1W Fe1 N1 91.73(8) . . ?
O1W Fe1 N1 88.27(8) 5_666 . ?
O1W Fe1 N1 91.73(8) 2_665 5_666 ?
O1W Fe1 N1 88.27(8) . 5_666 ?
N1 Fe1 N1 180.00(3) . 5_666 ?
N3 O1 N1 110.1(3) . . ?
Fe1 O1W H1WA 113.3 . . ?
Fe1 O1W H1WB 112.1 . . ?
H1WA O1W H1WB 106.0 . . ?
H2WA O2W H2WB 109.4 . . ?
O1 N1 Fe1 117.5(2) . . ?
C00B N1 Fe1 137.7(3) . . ?
C00B N1 O1 104.8(3) . . ?
H2A N2 H2B 120.0 . . ?
C00B N2 H2A 120.0 . . ?
C00B N2 H2B 120.0 . . ?
C00A N3 O1 106.9(3) . . ?
N3 C00A C00B 109.9(3) . . ?
N3 C00A C00C 122.3(3) . . ?
C00B C00A C00C 127.9(4) . . ?
N1 C00B N2 125.1(3) . . ?
N1 C00B C00A 108.4(3) . . ?
N2 C00B C00A 126.5(4) . . ?
O2 C00C C00A 116.2(4) . . ?
O3 C00C O2 127.9(4) . . ?
O3 C00C C00A 115.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C00B N2 0.0 . . . . ?
Fe1 N1 C00B C00A 180.0 . . . . ?
O1 N1 C00B N2 180.0 . . . . ?
O1 N1 C00B C00A 0.0 . . . . ?
O1 N3 C00A C00B 0.0 . . . . ?
O1 N3 C00A C00C 180.0 . . . . ?
N1 O1 N3 C00A 0.0 . . . . ?
N3 O1 N1 Fe1 180.0 . . . . ?
N3 O1 N1 C00B 0.0 . . . . ?
N3 C00A C00B N1 0.0 . . . . ?
N3 C00A C00B N2 180.0 . . . . ?
N3 C00A C00C O2 0.0 . . . . ?
N3 C00A C00C O3 180.0 . . . . ?
C00B C00A C00C O2 180.0 . . . . ?
C00B C00A C00C O3 0.0 . . . . ?
C00C C00A C00B N1 180.0 . . . . ?
C00C C00A C00B N2 0.0 . . . . ?

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

data_mo_xl-02_0m
_database_code_depnum_ccdc_archive 'CCDC 1534613'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2016-08-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H12 Cu N6 O10, 2(H2 O)'
_chemical_formula_sum            'C6 H16 Cu N6 O12'
_chemical_formula_weight         427.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.4481(10)
_cell_length_b                   17.558(3)
_cell_length_c                   6.5592(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.045(4)
_cell_angle_gamma                90
_cell_volume                     740.74(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.0160
_exptl_absorpt_correction_T_min  0.0027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.1688.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6351
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1446
_reflns_number_total             1679
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+0.3673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3W(H3WA,H3WB)
2.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
2.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =   0, Ralpha = 0.045
;
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
Cu1 Cu 0.5000 0.5000 0.5000 0.0323(3) Uani 1 2 d S T P . .
O2W O 0.2832(5) 0.48580(17) 0.2749(5) 0.0367(7) Uani 1 1 d . . . . .
H2WA H 0.3109 0.4465 0.2014 0.055 Uiso 1 1 d GR . . . .
H2WB H 0.2755 0.5255 0.1963 0.055 Uiso 1 1 d GR . . . .
O1W O 0.2393(5) 0.48192(18) 0.7200(5) 0.0388(7) Uani 1 1 d . . . . .
H1WA H 0.1188 0.4942 0.6583 0.058 Uiso 1 1 d GR . . . .
H1WB H 0.2621 0.5106 0.8289 0.058 Uiso 1 1 d GR . . . .
O3W O 0.2145(5) 0.59660(18) 0.0029(5) 0.0384(7) Uani 1 1 d . . . . .
H3WA H 0.3160 0.6290 -0.0021 0.058 Uiso 1 1 d G . . . .
H3WB H 0.0964 0.6205 -0.0142 0.058 Uiso 1 1 d G . . . .
O3 O 0.6023(5) 0.66363(17) 0.4960(5) 0.0396(8) Uani 1 1 d . . . . .
O1 O 0.2874(5) 0.86704(17) 0.4861(5) 0.0385(7) Uani 1 1 d . . . . .
O2 O 0.0071(5) 0.7922(2) 0.4855(5) 0.0433(8) Uani 1 1 d . . . . .
N1 N 0.4317(6) 0.6124(2) 0.4969(5) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.0711(6) 0.6304(2) 0.4938(6) 0.0409(9) Uani 1 1 d . . . . .
H3A H 0.0456 0.5811 0.4952 0.049 Uiso 1 1 calc R . . . .
H3B H -0.0323 0.6631 0.4921 0.049 Uiso 1 1 calc R . . . .
N2 N 0.5311(6) 0.7368(2) 0.4919(5) 0.0381(9) Uani 1 1 d . . . . .
C1 C 0.2635(7) 0.6549(2) 0.4944(6) 0.0327(9) Uani 1 1 d . . . . .
C2 C 0.3308(7) 0.7339(2) 0.4913(6) 0.0354(9) Uani 1 1 d . . . . .
C3 C 0.1950(7) 0.8037(2) 0.4881(6) 0.0339(9) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0345(5) 0.0255(5) 0.0366(5) -0.0009(2) 0.0002(3) 0.0015(2)
O2W 0.0417(18) 0.0280(13) 0.0397(16) -0.0015(11) -0.0033(13) 0.0026(12)
O1W 0.0409(18) 0.0350(14) 0.0407(17) -0.0027(12) 0.0045(13) -0.0007(13)
O3W 0.0405(16) 0.0319(15) 0.0424(16) 0.0019(12) 0.0004(13) -0.0005(12)
O3 0.0302(17) 0.0295(15) 0.0591(19) -0.0005(12) 0.0031(13) -0.0004(12)
O1 0.0438(17) 0.0283(14) 0.0430(17) 0.0010(12) 0.0009(13) -0.0004(13)
O2 0.0368(18) 0.0324(17) 0.061(2) 0.0011(12) 0.0036(15) 0.0050(11)
N1 0.0345(18) 0.0304(18) 0.0401(19) -0.0003(13) -0.0004(13) -0.0025(15)
N3 0.0325(19) 0.0312(18) 0.059(2) -0.0014(15) 0.0030(15) -0.0023(15)
N2 0.037(2) 0.0279(18) 0.049(2) 0.0010(13) 0.0037(17) 0.0024(13)
C1 0.040(2) 0.0275(18) 0.0301(18) -0.0003(13) 0.0016(16) 0.0028(15)
C2 0.042(3) 0.0279(19) 0.036(2) -0.0004(15) 0.0027(17) 0.0004(16)
C3 0.038(2) 0.0301(19) 0.0338(19) 0.0023(15) 0.0023(16) 0.0037(16)

_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
Cu1 O2W 1.976(3) 3_666 ?
Cu1 O2W 1.976(3) . ?
Cu1 O1W 2.313(3) . ?
Cu1 O1W 2.313(3) 3_666 ?
Cu1 N1 2.022(3) 3_666 ?
Cu1 N1 2.022(3) . ?
O2W H2WA 0.8674 . ?
O2W H2WB 0.8665 . ?
O1W H1WA 0.8775 . ?
O1W H1WB 0.8774 . ?
O3W H3WA 0.8699 . ?
O3W H3WB 0.8700 . ?
O3 N1 1.421(5) . ?
O3 N2 1.364(5) . ?
O1 C3 1.262(5) . ?
O2 C3 1.227(6) . ?
N1 C1 1.316(5) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C1 1.313(6) . ?
N2 C2 1.292(6) . ?
C1 C2 1.454(6) . ?
C2 C3 1.505(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Cu1 O2W 180.0 3_666 . ?
O2W Cu1 O1W 86.66(13) 3_666 3_666 ?
O2W Cu1 O1W 93.34(13) . 3_666 ?
O2W Cu1 O1W 93.34(13) 3_666 . ?
O2W Cu1 O1W 86.66(13) . . ?
O2W Cu1 N1 88.48(13) 3_666 3_666 ?
O2W Cu1 N1 91.52(13) 3_666 . ?
O2W Cu1 N1 88.48(13) . . ?
O2W Cu1 N1 91.52(13) . 3_666 ?
O1W Cu1 O1W 180.0 . 3_666 ?
N1 Cu1 O1W 91.55(13) . 3_666 ?
N1 Cu1 O1W 91.55(13) 3_666 . ?
N1 Cu1 O1W 88.45(13) 3_666 3_666 ?
N1 Cu1 O1W 88.45(13) . . ?
N1 Cu1 N1 180.0 3_666 . ?
Cu1 O2W H2WA 110.7 . . ?
Cu1 O2W H2WB 110.5 . . ?
H2WA O2W H2WB 108.3 . . ?
Cu1 O1W H1WA 109.8 . . ?
Cu1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 109.0 . . ?
H3WA O3W H3WB 109.5 . . ?
N2 O3 N1 109.7(3) . . ?
O3 N1 Cu1 116.7(3) . . ?
C1 N1 Cu1 137.1(3) . . ?
C1 N1 O3 106.2(3) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
C2 N2 O3 107.4(4) . . ?
N1 C1 C2 107.1(4) . . ?
N3 C1 N1 126.2(4) . . ?
N3 C1 C2 126.6(4) . . ?
N2 C2 C1 109.7(4) . . ?
N2 C2 C3 123.3(4) . . ?
C1 C2 C3 127.1(4) . . ?
O1 C3 C2 116.3(4) . . ?
O2 C3 O1 127.7(4) . . ?
O2 C3 C2 116.1(4) . . ?

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

data_111
_database_code_depnum_ccdc_archive 'CCDC 1534658'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 Co N6 O12'
_chemical_formula_weight         423.18

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnnm

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

_cell_length_a                   6.4342(7)
_cell_length_b                   17.7202(19)
_cell_length_c                   6.5370(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     745.32(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7674
_cell_measurement_theta_min      3.116
_cell_measurement_theta_max      27.611

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             434
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9088
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             723
_reflns_number_gt                694
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0792P)²+0.3943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         723
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 -0.5000 0.0000 0.0201(3) Uani 1 4 d S . .
O1 O -0.5018(3) -0.20503(16) 0.0000 0.0401(7) Uani 1 2 d S . .
O2 O -0.2222(3) -0.13000(12) 0.0000 0.0309(5) Uani 1 2 d S . .
O3 O 0.0950(3) -0.33120(12) 0.0000 0.0337(6) Uani 1 2 d S . .
O4 O -0.2294(2) -0.51591(9) -0.2193(2) 0.0317(4) Uani 1 1 d . . .
H4A H -0.2334 -0.4780 -0.3036 0.048 Uiso 1 1 d R . .
H4B H -0.2052 -0.5566 -0.2895 0.048 Uiso 1 1 d R . .
N1 N -0.4367(4) -0.36585(15) 0.0000 0.0345(7) Uani 1 2 d S . .
H1A H -0.4603 -0.4136 0.0000 0.041 Uiso 1 2 d SR . .
H1B H -0.5387 -0.3345 0.0000 0.041 Uiso 1 2 d SR . .
N2 N 0.0222(4) -0.25863(17) 0.0000 0.0317(7) Uani 1 2 d S . .
N3 N -0.0738(4) -0.38242(13) 0.0000 0.0250(6) Uani 1 2 d S . .
C1 C -0.3128(5) -0.19321(16) 0.0000 0.0247(6) Uani 1 2 d S . .
C2 C -0.1775(5) -0.26231(15) 0.0000 0.0224(6) Uani 1 2 d S . .
C3 C -0.2414(4) -0.33994(16) 0.0000 0.0217(6) Uani 1 2 d S . .
O5 O -0.2920(3) -0.40623(12) -0.5000 0.0298(5) Uani 1 2 d S . .
H5A H -0.2032 -0.3703 -0.5000 0.045 Uiso 1 2 d SR . .
H5B H -0.4134 -0.3873 -0.5000 0.045 Uiso 1 2 d SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0190(4) 0.0145(4) 0.0268(4) 0.000 0.000 0.00159(16)
O1 0.0247(14) 0.0248(14) 0.0707(19) 0.000 0.000 0.0047(7)
O2 0.0342(12) 0.0161(11) 0.0424(12) 0.000 0.000 0.0026(9)
O3 0.0189(11) 0.0173(10) 0.0648(15) 0.000 0.000 0.0007(8)
O4 0.0398(9) 0.0203(7) 0.0350(8) -0.0019(6) -0.0119(7) 0.0028(7)
N1 0.0199(12) 0.0206(13) 0.0630(18) 0.000 0.000 -0.0019(11)
N2 0.0219(14) 0.0172(15) 0.0558(19) 0.000 0.000 -0.0004(9)
N3 0.0196(13) 0.0168(13) 0.0387(14) 0.000 0.000 -0.0014(10)
C1 0.0277(15) 0.0172(14) 0.0291(14) 0.000 0.000 0.0051(11)
C2 0.0235(14) 0.0154(13) 0.0283(14) 0.000 0.000 0.0008(11)
C3 0.0215(14) 0.0167(14) 0.0270(14) 0.000 0.000 0.0006(10)
O5 0.0294(11) 0.0189(11) 0.0411(12) 0.000 0.000 0.0009(9)

_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 O4 2.0769(15) 5_545 ?
Co1 O4 2.0769(15) . ?
Co1 O4 2.0769(15) 2_545 ?
Co1 O4 2.0769(15) 6 ?
Co1 N3 2.137(2) . ?
Co1 N3 2.137(2) 5_545 ?
O1 C1 1.234(4) . ?
O2 C1 1.263(4) . ?
O3 N2 1.369(4) . ?
O3 N3 1.415(3) . ?
O4 H4A 0.8691 . ?
O4 H4B 0.8692 . ?
N1 C3 1.338(4) . ?
N1 H1A 0.8603 . ?
N1 H1B 0.8598 . ?
N2 C2 1.287(4) . ?
N3 C3 1.315(4) . ?
C1 C2 1.502(4) . ?
C2 C3 1.436(4) . ?
O5 H5A 0.8556 . ?
O5 H5B 0.8503 . ?

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
O4 Co1 O4 180.00(9) 5_545 . ?
O4 Co1 O4 87.32(9) 5_545 2_545 ?
O4 Co1 O4 92.68(9) . 2_545 ?
O4 Co1 O4 92.68(9) 5_545 6 ?
O4 Co1 O4 87.32(9) . 6 ?
O4 Co1 O4 180.0 2_545 6 ?
O4 Co1 N3 91.47(6) 5_545 . ?
O4 Co1 N3 88.53(6) . . ?
O4 Co1 N3 91.47(6) 2_545 . ?
O4 Co1 N3 88.53(6) 6 . ?
O4 Co1 N3 88.53(6) 5_545 5_545 ?
O4 Co1 N3 91.47(6) . 5_545 ?
O4 Co1 N3 88.53(6) 2_545 5_545 ?
O4 Co1 N3 91.47(6) 6 5_545 ?
N3 Co1 N3 180.0 . 5_545 ?
N2 O3 N3 109.9(2) . . ?
Co1 O4 H4A 110.7 . . ?
Co1 O4 H4B 110.5 . . ?
H4A O4 H4B 108.2 . . ?
C3 N1 H1A 120.3 . . ?
C3 N1 H1B 119.7 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 O3 107.1(3) . . ?
C3 N3 O3 105.2(2) . . ?
C3 N3 Co1 137.8(2) . . ?
O3 N3 Co1 117.05(16) . . ?
O1 C1 O2 127.3(3) . . ?
O1 C1 C2 115.6(3) . . ?
O2 C1 C2 117.1(3) . . ?
N2 C2 C3 109.6(3) . . ?
N2 C2 C1 122.5(3) . . ?
C3 C2 C1 127.9(3) . . ?
N3 C3 N1 125.0(3) . . ?
N3 C3 C2 108.3(2) . . ?
N1 C3 C2 126.7(3) . . ?
H5A O5 H5B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 O3 N2 C2 0.0 . . . . ?
N2 O3 N3 C3 0.0 . . . . ?
N2 O3 N3 Co1 180.0 . . . . ?
O4 Co1 N3 C3 -136.32(5) 5_545 . . . ?
O4 Co1 N3 C3 43.68(5) . . . . ?
O4 Co1 N3 C3 136.32(5) 2_545 . . . ?
O4 Co1 N3 C3 -43.68(5) 6 . . . ?
N3 Co1 N3 C3 180.0 5_545 . . . ?
O4 Co1 N3 O3 43.68(5) 5_545 . . . ?
O4 Co1 N3 O3 -136.32(5) . . . . ?
O4 Co1 N3 O3 -43.68(5) 2_545 . . . ?
O4 Co1 N3 O3 136.32(5) 6 . . . ?
N3 Co1 N3 O3 0.0 5_545 . . . ?
O3 N2 C2 C3 0.0 . . . . ?
O3 N2 C2 C1 180.0 . . . . ?
O1 C1 C2 N2 180.0 . . . . ?
O2 C1 C2 N2 0.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O3 N3 C3 N1 180.0 . . . . ?
Co1 N3 C3 N1 0.0 . . . . ?
O3 N3 C3 C2 0.0 . . . . ?
Co1 N3 C3 C2 180.0 . . . . ?
N2 C2 C3 N3 0.0 . . . . ?
C1 C2 C3 N3 180.0 . . . . ?
N2 C2 C3 N1 180.0 . . . . ?
C1 C2 C3 N1 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.135
