# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_DCoOH_220K
_database_code_depnum_ccdc_archive 'CCDC 1974336'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 Co O8, 3(H2 O), C6 H14 N2'
_chemical_formula_sum            'C10 H20 Co N2 O11'
_chemical_formula_weight         403.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H10O10N4Co1
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'

_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                   9.402(3)
_cell_length_b                   16.756(5)
_cell_length_c                   9.786(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.66(3)
_cell_angle_gamma                90
_cell_volume                     1541.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    220.00(12)
_cell_measurement_theta_max      27.4510
_cell_measurement_theta_min      2.5120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0512
1 -1 0 0.0624
-1 1 0 0.0463
-8 2 11 0.1924
-8 -8 -10 0.0953
5 -21 5 0.0831
1 1 0 0.0512

_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0025 -1.0047 -0.0017 0.0010 -0.0674 -0.0548
1.0007 -1.0080 -0.0006 -0.0743 0.0294 0.0337
-1.0007 1.0080 0.0006 0.0743 -0.0294 -0.0337
-7.6642 2.1742 11.4115 0.2722 0.2051 -0.9401
-8.0712 -8.3624 -9.5435 0.0777 -0.9939 0.0777
4.6589 -20.5302 4.6652 -0.9625 0.0587 -0.2650
1.0025 1.0047 0.0017 -0.0010 0.0674 0.0548

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  43.00   1.00    5.00    --   12.31 -57.00-150.00  107
  2  ω    -65.00  38.00   1.00    5.00    --   12.31 -37.00 120.00  103
  3  ω    -15.00  15.00   1.00    5.00    --  -13.41 -99.00-120.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0375641000
_diffrn_orient_matrix_UB_12      0.0364644000
_diffrn_orient_matrix_UB_13      -0.0083244000
_diffrn_orient_matrix_UB_21      0.0483201000
_diffrn_orient_matrix_UB_22      0.0187509000
_diffrn_orient_matrix_UB_23      0.0468530000
_diffrn_orient_matrix_UB_31      0.0441831000
_diffrn_orient_matrix_UB_32      0.0105006000
_diffrn_orient_matrix_UB_33      -0.0547111000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2334
_reflns_number_total             3028
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.052
_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)+(0.0422P)²+0.8677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H5B of H5A, H9B of H9A, H8B of H8A, H7B of H7A, H6B of
  H6A, All N(H) groups
 At 1.5 times of:
  H11B of H11A, H10D of H10C
2.a Everything fixed:
 O9, H9C, H9D
2.b Free rotating group:
 O10(H10C,H10D), O11(H11A,H11B,N1,N2,C5,C6,C7,C8,C9,C10)
2.c Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.d Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.09969(4) 0.45425(2) 0.25168(4) 0.02065(14) Uani 1 1 d . . . . .
O1 O -0.0777(2) 0.43980(12) 0.3729(2) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.0401(2) 0.55725(12) 0.1456(2) 0.0243(5) Uani 1 1 d . . . . .
O3 O 0.3110(2) 0.46138(12) 0.1981(2) 0.0269(5) Uani 1 1 d . . . . .
O4 O 0.17297(19) 0.34157(12) 0.3147(2) 0.0267(5) Uani 1 1 d . . . . .
O5 O -0.0341(2) 0.59573(12) -0.0636(2) 0.0243(5) Uani 1 1 d . . . . .
O6 O -0.15999(19) 0.47672(13) 0.5750(2) 0.0257(5) Uani 1 1 d . . . . .
C1 C -0.0686(3) 0.47541(17) 0.4848(3) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.3790(3) 0.39760(19) 0.2149(3) 0.0273(7) Uani 1 1 d . . . . .
C3 C 0.2963(3) 0.32631(18) 0.2745(3) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.0022(3) 0.54384(17) 0.0233(3) 0.0196(6) Uani 1 1 d . . . . .
O7 O 0.3567(2) 0.26053(14) 0.2784(3) 0.0459(7) Uani 1 1 d . . . . .
O8 O 0.5042(2) 0.38634(15) 0.1861(3) 0.0603(9) Uani 1 1 d . . . . .
O9 O 0.439240 0.581030 0.490940 0.053 Uani 1 1 d . . . . .
H9C H 0.341600 0.572400 0.461900 0.045 Uiso 1 1 d . . . . .
H9D H 0.432500 0.557100 0.581000 0.050 Uiso 1 1 d . . . . .
O10 O 0.1547(2) 0.13849(16) 0.3141(3) 0.0445(6) Uani 1 1 d . . . . .
H10C H 0.218053 0.173021 0.297718 0.098(19) Uiso 1 1 d G . . . .
H10D H 0.181435 0.093094 0.285955 0.146 Uiso 1 1 d G . . . .
O11 O 0.68080(18) 0.50286(14) 0.0840(3) 0.0561(7) Uani 1 1 d . . . . .
H11A H 0.667450 0.509332 -0.001765 0.11(2) Uiso 1 1 d G . . . .
H11B H 0.613270 0.475132 0.115495 0.165 Uiso 1 1 d G . . . .
N1 N -0.11695(11) 0.17434(6) 0.23112(15) 0.0269(6) Uani 1 1 d G . . . .
H1 H -0.029536 0.142494 0.236310 0.032 Uiso 1 1 calc R . . . .
N2 N -0.33715(10) 0.25428(7) 0.21907(16) 0.0263(6) Uani 1 1 d G . . . .
H2 H -0.424489 0.286204 0.214240 0.032 Uiso 1 1 calc R . . . .
C5 C -0.22182(11) 0.29877(7) 0.15190(16) 0.0305(7) Uani 1 1 d G . . . .
H5A H -0.196790 0.345912 0.204865 0.039(9) Uiso 1 1 calc R . . . .
H5B H -0.253662 0.315664 0.061271 0.046 Uiso 1 1 calc R . . . .
C6 C -0.09383(11) 0.24469(7) 0.14196(11) 0.0304(7) Uani 1 1 d G . . . .
H6A H -0.082827 0.227673 0.048114 0.047(11) Uiso 1 1 calc R . . . .
H6B H -0.008253 0.272851 0.171654 0.056 Uiso 1 1 calc R . . . .
C7 C -0.23410(12) 0.12459(7) 0.17152(17) 0.0314(8) Uani 1 1 d G . . . .
H7A H -0.256111 0.081406 0.233439 0.034(9) Uiso 1 1 calc R . . . .
H7B H -0.205560 0.101627 0.085551 0.041 Uiso 1 1 calc R . . . .
C8 C -0.36329(11) 0.17702(9) 0.14840(13) 0.0316(8) Uani 1 1 d G . . . .
H8A H -0.379948 0.185908 0.051304 0.036(9) Uiso 1 1 calc R . . . .
H8B H -0.446691 0.151321 0.184462 0.043 Uiso 1 1 calc R . . . .
C9 C -0.15227(13) 0.20087(10) 0.37053(12) 0.0411(9) Uani 1 1 d G . . . .
H9A H -0.082027 0.239061 0.404087 0.035(9) Uiso 1 1 calc R . . . .
H9B H -0.151758 0.155560 0.432229 0.043 Uiso 1 1 calc R . . . .
C10 C -0.29768(14) 0.23889(10) 0.36502(14) 0.0386(8) Uani 1 1 d G . . . .
H10A H -0.366674 0.203550 0.405203 0.046 Uiso 1 1 calc R . . . .
H10B H -0.296101 0.288575 0.415915 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.088(2) . ?
Co1 O2 2.083(2) . ?
Co1 O3 2.073(2) . ?
Co1 O4 2.096(2) . ?
Co1 O5 2.098(2) 3_565 ?
Co1 O6 2.117(2) 3_566 ?
O1 C1 1.248(3) . ?
O2 C4 1.259(3) . ?
O3 C2 1.253(4) . ?
O4 C3 1.261(3) . ?
O5 C4 1.257(3) . ?
O6 C1 1.250(3) . ?
C1 C1 1.552(5) 3_566 ?
C2 C3 1.548(4) . ?
C2 O8 1.233(3) . ?
C3 O7 1.240(4) . ?
C4 C4 1.538(6) 3_565 ?
O9 H9C 0.9640 . ?
O9 H9D 0.9720 . ?
O10 H10C 0.8489 . ?
O10 H10D 0.8494 . ?
O11 H11A 0.8524 . ?
O11 H11B 0.8515 . ?
N1 H1 0.9800 . ?
N1 C6 1.4863 . ?
N1 C7 1.4870 . ?
N1 C9 1.4817 . ?
N2 H2 0.9800 . ?
N2 C5 1.4849 . ?
N2 C8 1.4848 . ?
N2 C10 1.4878 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5118 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5108 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5078 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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 O4 89.41(8) . . ?
O1 Co1 O5 103.44(8) . 3_565 ?
O1 Co1 O6 78.94(8) . 3_566 ?
O2 Co1 O1 99.87(8) . . ?
O2 Co1 O4 167.01(8) . . ?
O2 Co1 O5 79.95(8) . 3_565 ?
O2 Co1 O6 90.49(8) . 3_566 ?
O3 Co1 O1 159.62(9) . . ?
O3 Co1 O2 94.13(8) . . ?
O3 Co1 O4 79.46(8) . . ?
O3 Co1 O5 93.48(8) . 3_565 ?
O3 Co1 O6 86.26(8) . 3_566 ?
O4 Co1 O5 89.11(8) . 3_565 ?
O4 Co1 O6 100.26(9) . 3_566 ?
O5 Co1 O6 170.40(8) 3_565 3_566 ?
C1 O1 Co1 114.01(17) . . ?
C4 O2 Co1 112.99(18) . . ?
C2 O3 Co1 113.98(18) . . ?
C3 O4 Co1 112.82(18) . . ?
C4 O5 Co1 112.61(18) . 3_565 ?
C1 O6 Co1 113.69(18) . 3_566 ?
O1 C1 O6 126.6(3) . . ?
O1 C1 C1 117.3(3) . 3_566 ?
O6 C1 C1 116.1(3) . 3_566 ?
O3 C2 C3 116.6(2) . . ?
O8 C2 O3 125.9(3) . . ?
O8 C2 C3 117.5(3) . . ?
O4 C3 C2 115.9(3) . . ?
O7 C3 O4 126.5(3) . . ?
O7 C3 C2 117.5(2) . . ?
O2 C4 C4 117.2(3) . 3_565 ?
O5 C4 O2 125.7(3) . . ?
O5 C4 C4 117.1(3) . 3_565 ?
H9C O9 H9D 96.8 . . ?
H10C O10 H10D 109.5 . . ?
H11A O11 H11B 109.6 . . ?
C6 N1 H1 109.0 . . ?
C6 N1 C7 109.5 . . ?
C7 N1 H1 109.0 . . ?
C9 N1 H1 109.0 . . ?
C9 N1 C6 110.1 . . ?
C9 N1 C7 110.3 . . ?
C5 N2 H2 109.0 . . ?
C5 N2 C10 110.3 . . ?
C8 N2 H2 109.0 . . ?
C8 N2 C5 110.2 . . ?
C8 N2 C10 109.2 . . ?
C10 N2 H2 109.0 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.7 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N1 C6 C5 107.9 . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.4 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 108.4 . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 108.7 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N2 C10 C9 108.0 . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9C O6 0.96 1.92 2.854(2) 162.5 3_566 yes
O9 H9D O8 0.97 2.52 3.236(3) 130.1 3_666 yes
O10 H10C O7 0.85 1.97 2.820(4) 173.1 . yes
O10 H10D O3 0.85 2.21 2.988(3) 151.5 2_545 yes
O11 H11A O3 0.85 2.00 2.829(3) 164.1 3_665 yes
O11 H11B O8 0.85 1.95 2.768(3) 162.2 . yes
N1 H1 O10 0.98 1.87 2.725(3) 143.6 . yes
N2 H2 O7 0.98 2.21 2.954(3) 131.7 1_455 yes
N2 H2 O8 0.98 1.82 2.683(3) 144.4 1_455 yes
C7 H7A O11 0.97 2.31 3.172(3) 147.2 2_545 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O6 179.6(2) . . . . ?
Co1 O1 C1 C1 0.8(4) . . . 3_566 ?
Co1 O2 C4 O5 -177.5(2) . . . . ?
Co1 O2 C4 C4 3.5(4) . . . 3_565 ?
Co1 O3 C2 C3 -1.2(3) . . . . ?
Co1 O3 C2 O8 177.4(3) . . . . ?
Co1 O4 C3 C2 12.0(3) . . . . ?
Co1 O4 C3 O7 -168.2(3) . . . . ?
Co1 O5 C4 O2 -176.8(2) 3_565 . . . ?
Co1 O5 C4 C4 2.1(4) 3_565 . . 3_565 ?
Co1 O6 C1 O1 -179.5(2) 3_566 . . . ?
Co1 O6 C1 C1 -0.8(4) 3_566 . . 3_566 ?
O3 C2 C3 O4 -7.6(4) . . . . ?
O3 C2 C3 O7 172.5(3) . . . . ?
O8 C2 C3 O4 173.6(3) . . . . ?
O8 C2 C3 O7 -6.2(5) . . . . ?
N1 C7 C8 N2 -11.6 . . . . ?
N1 C9 C10 N2 -13.9 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C5 N2 C8 C7 67.2 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C6 N1 C7 C8 -54.1 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C6 C5 68.9 . . . . ?
C7 N1 C9 C10 -51.9 . . . . ?
C8 N2 C5 C6 -52.5 . . . . ?
C8 N2 C10 C9 69.4 . . . . ?
C9 N1 C6 C5 -52.5 . . . . ?
C9 N1 C7 C8 67.1 . . . . ?
C10 N2 C5 C6 68.2 . . . . ?
C10 N2 C8 C7 -54.1 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.919
####################################################################### 
# 
# 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_codox_250k
_database_code_depnum_ccdc_archive 'CCDC 1974338'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2019-12-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 Co N2 O11'
_chemical_formula_weight         403.21

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.419(3)
_cell_length_b                   16.751(5)
_cell_length_c                   9.762(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.69(3)
_cell_angle_gamma                90
_cell_volume                     1539.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    2288
_cell_measurement_theta_min      2.4540
_cell_measurement_theta_max      24.7020

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            8684
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3027
_reflns_number_gt                2110
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0642P)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         3027
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.10076(5) 0.45409(3) 0.25188(5) 0.02560(19) Uani 1 1 d . . . . .
O1 O -0.0771(3) 0.43959(16) 0.3722(3) 0.0322(7) Uani 1 1 d . . . . .
O2 O 0.0400(3) 0.55754(15) 0.1453(3) 0.0292(6) Uani 1 1 d . . . . .
O3 O 0.3111(3) 0.46103(16) 0.1973(3) 0.0317(7) Uani 1 1 d . . . . .
O4 O 0.1736(2) 0.34152(16) 0.3141(3) 0.0318(7) Uani 1 1 d . . . . .
O5 O -0.0343(3) 0.59586(15) -0.0634(3) 0.0292(6) Uani 1 1 d . . . . .
O6 O -0.1603(2) 0.47717(16) 0.5740(3) 0.0304(6) Uani 1 1 d . . . . .
C1 C -0.0682(3) 0.4757(2) 0.4841(4) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.3788(4) 0.3974(3) 0.2135(4) 0.0320(10) Uani 1 1 d . . . . .
C3 C 0.2967(4) 0.3261(2) 0.2744(4) 0.0308(9) Uani 1 1 d . . . . .
C4 C 0.0025(4) 0.5441(2) 0.0235(4) 0.0248(9) Uani 1 1 d . . . . .
O7 O 0.3572(3) 0.26020(19) 0.2775(4) 0.0544(9) Uani 1 1 d . . . . .
O8 O 0.5037(3) 0.38628(19) 0.1839(4) 0.0652(11) Uani 1 1 d . . . . .
O9 O 0.439240 0.581030 0.490940 0.053 Uani 1 1 d . . . . .
H9C H 0.341600 0.572400 0.461900 0.045 Uiso 1 1 d . . . . .
H9D H 0.432500 0.557100 0.581000 0.050 Uiso 1 1 d . . . . .
O10 O 0.1540(3) 0.1378(2) 0.3145(4) 0.0544(9) Uani 1 1 d G . . . .
H10C H 0.210994 0.173804 0.288834 0.10(2) Uiso 1 1 d G . . . .
H10D H 0.194840 0.092662 0.311731 0.149 Uiso 1 1 d G U . . .
O11 O 0.6798(2) 0.5035(2) 0.0836(4) 0.0716(11) Uani 1 1 d G . . . .
H11A H 0.666559 0.509673 -0.002256 0.29(7) Uiso 1 1 d G . . . .
H11B H 0.612319 0.475813 0.115273 0.432 Uiso 1 1 d G U . . .
N1 N -0.11703(14) 0.17466(8) 0.2329(2) 0.0327(8) Uani 1 1 d G . . . .
H1 H -0.029700 0.142881 0.238617 0.039 Uiso 1 1 calc R U . . .
N2 N -0.33751(13) 0.25433(10) 0.2197(2) 0.0298(8) Uani 1 1 d G . . . .
H2 H -0.424762 0.286191 0.214462 0.036 Uiso 1 1 calc R U . . .
C5 C -0.22222(14) 0.29871(9) 0.1523(2) 0.0382(11) Uani 1 1 d G . . . .
H5A H -0.197529 0.346058 0.204988 0.042(12) Uiso 1 1 calc R . . . .
H5B H -0.253859 0.315300 0.061194 0.051 Uiso 1 1 calc R U . . .
C6 C -0.09402(14) 0.24473(9) 0.14306(15) 0.0366(10) Uani 1 1 d G . . . .
H6A H -0.082733 0.227460 0.049166 0.054(14) Uiso 1 1 calc R . . . .
H6B H -0.008794 0.273098 0.172835 0.065 Uiso 1 1 calc R U . . .
C7 C -0.23391(16) 0.12459(9) 0.1736(2) 0.0386(11) Uani 1 1 d G . . . .
H7A H -0.255690 0.081585 0.236138 0.064(15) Uiso 1 1 calc R . . . .
H7B H -0.205364 0.101338 0.087693 0.076 Uiso 1 1 calc R U . . .
C8 C -0.36327(15) 0.17681(11) 0.14980(18) 0.0397(11) Uani 1 1 d G . . . .
H8A H -0.379972 0.185312 0.052366 0.064(16) Uiso 1 1 calc R . . . .
H8B H -0.446383 0.151122 0.186228 0.077 Uiso 1 1 calc R U . . .
C9 C -0.15266(18) 0.20163(13) 0.37197(16) 0.0503(12) Uani 1 1 d G . . . .
H9A H -0.082791 0.240063 0.405320 0.039(12) Uiso 1 1 calc R . . . .
H9B H -0.151983 0.156537 0.434325 0.046 Uiso 1 1 calc R U . . .
C10 C -0.29820(18) 0.23947(13) 0.36587(19) 0.0450(12) Uani 1 1 d G . . . .
H10A H -0.366920 0.204135 0.406393 0.054 Uiso 1 1 calc R U . . .
H10B H -0.296924 0.289323 0.416441 0.054 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
Co1 O3 2.070(2) . ?
Co1 O1 2.088(3) . ?
Co1 O4 2.091(3) . ?
Co1 O2 2.092(3) . ?
Co1 O5 2.100(3) 3_565 ?
Co1 O6 2.115(3) 3_566 ?
O1 C1 1.249(4) . ?
O2 C4 1.251(5) . ?
O3 C2 1.251(5) . ?
O4 C3 1.259(4) . ?
O5 C4 1.254(4) . ?
O6 C1 1.252(4) . ?
C1 C1 1.546(7) 3_566 ?
C2 O8 1.233(4) . ?
C2 C3 1.550(5) . ?
C3 O7 1.243(5) . ?
C4 C4 1.548(8) 3_565 ?
O9 H9C 0.9652 . ?
O9 H9D 0.9700 . ?
O10 H10C 0.8495 . ?
O10 H10D 0.8494 . ?
O11 H11A 0.8504 . ?
O11 H11B 0.8521 . ?
N1 C9 1.4789 . ?
N1 C6 1.4848 . ?
N1 C7 1.4875 . ?
N1 H1 0.9800 . ?
N2 C8 1.4837 . ?
N2 C10 1.4842 . ?
N2 C5 1.4859 . ?
N2 H2 0.9800 . ?
C5 C6 1.5133 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5123 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5099 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O3 Co1 O1 160.24(11) . . ?
O3 Co1 O4 79.45(10) . . ?
O1 Co1 O4 89.64(10) . . ?
O3 Co1 O2 94.31(10) . . ?
O1 Co1 O2 99.43(10) . . ?
O4 Co1 O2 166.92(10) . . ?
O3 Co1 O5 93.41(11) . 3_565 ?
O1 Co1 O5 102.90(10) . 3_565 ?
O4 Co1 O5 88.96(11) . 3_565 ?
O2 Co1 O5 79.88(10) . 3_565 ?
O3 Co1 O6 86.75(10) . 3_566 ?
O1 Co1 O6 79.01(10) . 3_566 ?
O4 Co1 O6 100.40(11) . 3_566 ?
O2 Co1 O6 90.63(10) . 3_566 ?
O5 Co1 O6 170.50(10) 3_565 3_566 ?
C1 O1 Co1 113.7(2) . . ?
C4 O2 Co1 112.9(2) . . ?
C2 O3 Co1 114.1(2) . . ?
C3 O4 Co1 113.1(2) . . ?
C4 O5 Co1 112.7(2) . 3_565 ?
C1 O6 Co1 113.7(2) . 3_566 ?
O1 C1 O6 126.4(3) . . ?
O1 C1 C1 117.7(4) . 3_566 ?
O6 C1 C1 116.0(4) . 3_566 ?
O8 C2 O3 125.8(4) . . ?
O8 C2 C3 117.7(4) . . ?
O3 C2 C3 116.5(3) . . ?
O7 C3 O4 126.9(4) . . ?
O7 C3 C2 117.4(3) . . ?
O4 C3 C2 115.8(3) . . ?
O2 C4 O5 125.7(4) . . ?
O2 C4 C4 117.3(4) . 3_565 ?
O5 C4 C4 117.0(4) . 3_565 ?
H9C O9 H9D 96.7 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.5 . . ?
C9 N1 C6 110.0 . . ?
C9 N1 C7 110.1 . . ?
C6 N1 C7 109.6 . . ?
C9 N1 H1 109.0 . . ?
C6 N1 H1 109.0 . . ?
C7 N1 H1 109.0 . . ?
C8 N2 C10 109.2 . . ?
C8 N2 C5 110.2 . . ?
C10 N2 C5 110.2 . . ?
C8 N2 H2 109.1 . . ?
C10 N2 H2 109.1 . . ?
C5 N2 H2 109.1 . . ?
N2 C5 C6 108.8 . . ?
N2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 107.9 . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 C8 108.5 . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C7 108.4 . . ?
N2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 C10 108.8 . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C9 108.0 . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O10 0.98 1.86 2.723(3) 144.6 . yes
N2 H2 O7 0.98 2.20 2.948(3) 131.6 1_455 yes
N2 H2 O8 0.98 1.83 2.686(3) 144.3 1_455 yes
O9 H9C O6 0.97 1.92 2.856(3) 162.2 3_566 yes
O9 H9D O8 0.97 2.54 3.250(4) 130.2 3_666 yes
O10 H10D O3 0.85 2.21 2.982(4) 151.6 2_545 yes
O10 H10C O7 0.85 2.00 2.835(5) 166.0 . yes
O11 H11A O3 0.85 1.98 2.810(5) 163.7 3_665 yes
O11 H11B O8 0.85 1.95 2.768(4) 161.8 . yes
C7 H7A O11 0.97 2.29 3.149(4) 147.2 2_545 yes

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_DMgOH_100K
_database_code_depnum_ccdc_archive 'CCDC 1974341'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Mg2 O16, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 Mg2 N4 O22'
_chemical_formula_weight         737.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 O22 N4 Mg2'
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'
Mg Mg 0.0486 0.0363 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.391(3)
_cell_length_b                   16.657(5)
_cell_length_c                   9.802(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.11(3)
_cell_angle_gamma                90
_cell_volume                     1533.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14471
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.0160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 14 3 0.1379
4 22 0 0.1287
-3 -17 9 0.1361
-4 22 0 0.1178
4 -22 1 0.1219
-7 20 1 0.1160
-6 18 -6 0.1340
10 -15 1 0.1242
-11 7 -6 0.1418
12 0 4 0.1340
-13 4 2 0.1228
13 -4 -1 0.1257
-13 -2 3 0.1255
-11 -13 -1 0.1231
12 10 -2 0.1229
-10 -12 6 0.1326
-9 -18 1 0.1217
9 16 -4 0.1238
-5 -22 1 0.1223
6 19 -5 0.1266
-1 -23 2 0.1229
2 20 -6 0.1272
-2 20 -7 0.1295
6 -18 7 0.1309
-10 16 2 0.1185
3 4 13 0.1737
4 -9 -12 0.1217
-12 0 -5 0.1387

_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.245
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.0696 14.2328 3.0031 0.7122 -0.6759 0.1895
3.9505 22.3988 0.4827 0.9461 -0.1242 0.2990
-3.2214 -16.5591 9.2677 -0.9046 -0.1657 0.3928
-3.9533 22.4185 0.3734 0.7749 0.4217 0.4708
3.6199 -22.4984 1.1840 -0.8175 -0.4444 -0.3663
-7.2642 19.6273 0.6461 0.5881 0.6211 0.5181
-5.9763 17.7047 -6.4806 0.6888 0.7249 0.0088
9.9964 -15.2825 0.9513 -0.3922 -0.8237 -0.4096
-11.3470 6.8269 -5.6453 0.1312 0.9913 0.0090
12.4815 -0.1004 4.3467 0.1816 -0.9833 -0.0090
-12.8986 4.3114 2.0679 -0.1597 0.8568 0.4903
13.0734 -3.5671 -0.8445 0.1672 -0.8988 -0.4052
-12.9058 -1.9845 3.1052 -0.4255 0.7821 0.4554
-11.1044 -12.7002 -0.6109 -0.7249 0.6888 0.0092
11.7190 10.4864 -2.0231 0.7069 -0.6708 -0.2246
-9.6281 -12.4884 6.1868 -0.8243 0.3925 0.4080
-8.5076 -17.9563 0.8374 -0.9014 0.4309 -0.0420
9.3398 15.5172 -3.7255 0.8847 -0.4221 -0.1979
-4.6157 -21.9580 1.0212 -0.9747 0.1296 -0.1821
6.1237 18.7611 -5.4369 0.9750 -0.1285 -0.1815
-0.5766 -23.3108 1.6148 -0.9504 -0.1746 -0.2574
2.2303 20.4227 -6.4610 0.9747 0.1804 -0.1317
-1.9878 20.1736 -6.7279 0.8776 0.4759 -0.0574
5.9011 -17.5460 6.6987 -0.6888 -0.7249 0.0092
-9.8147 15.5925 1.5988 0.3557 0.7397 0.5713
2.6146 3.8309 13.3010 -0.0680 -0.5365 0.8412
3.6818 -8.6004 -12.3453 0.0021 0.0423 -0.9991
-12.4063 -0.0584 -4.5648 -0.1816 0.9833 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.210
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  94.00   1.00    8.39    --   12.43  77.00 120.00  116
  2  ω    -78.00 103.00   1.00    8.39    --   12.43   0.00 -60.00  181
  3  ω   -105.00 -35.00   1.00    8.39    --  -13.52-178.00 -60.00   70
  4  ω   -105.00 -35.00   1.00    8.39    --  -13.52-178.00  30.00   70
  5  ω    -16.00  90.00   1.00    8.39    --   12.43  37.00  30.00  106
  6  ω    -77.00 -32.00   1.00    8.39    --   12.43 178.00  60.00   45
  7  ω     32.00 101.00   1.00    8.39    --   12.43-178.00   0.00   69
  8  ω     32.00 102.00   1.00    8.39    --   12.43-178.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220404000
_diffrn_orient_matrix_UB_12      0.0387972000
_diffrn_orient_matrix_UB_13      -0.0206216000
_diffrn_orient_matrix_UB_21      -0.0686584000
_diffrn_orient_matrix_UB_22      0.0071857000
_diffrn_orient_matrix_UB_23      -0.0289080000
_diffrn_orient_matrix_UB_31      -0.0225622000
_diffrn_orient_matrix_UB_32      0.0159695000
_diffrn_orient_matrix_UB_33      0.0630756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5570
_reflns_number_total             6015
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+0.3353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Everything fixed:
 H9AD
2.b Free rotating group:
 O10A(H10E,H10F), O11A(H11A,H11B), O10B(H10G,H10H), O11B(H11C,H11D)
2.c Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
2.d Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1A Mg 0.34968(11) 0.04475(6) -0.00491(10) 0.0133(2) Uani 1 1 d . . . . .
N1A N 0.1332(3) 0.32783(17) -0.0309(3) 0.0158(6) Uani 1 1 d . . . . .
H1A H 0.220323 0.360074 -0.034608 0.019 Uiso 1 1 calc R . . . .
N2A N -0.0884(3) 0.24659(18) -0.0208(2) 0.0156(6) Uani 1 1 d . . . . .
H2A H -0.175666 0.214521 -0.016475 0.019 Uiso 1 1 calc R . . . .
C5A C 0.0236(3) 0.1990(2) -0.0920(3) 0.0178(7) Uani 1 1 d . . . . .
H5AA H -0.014291 0.177630 -0.177331 0.021 Uiso 1 1 calc R . . . .
H5AB H 0.054982 0.154404 -0.035202 0.021 Uiso 1 1 calc R . . . .
C6A C 0.1491(3) 0.2558(2) -0.1192(3) 0.0171(7) Uani 1 1 d . . . . .
H6AA H 0.238556 0.228979 -0.098273 0.021 Uiso 1 1 calc R . . . .
H6AB H 0.148552 0.271478 -0.214521 0.021 Uiso 1 1 calc R . . . .
C7A C 0.0095(3) 0.3775(2) -0.0810(3) 0.0180(7) Uani 1 1 d . . . . .
H7AA H 0.031625 0.402381 -0.167485 0.022 Uiso 1 1 calc R . . . .
H7AB H -0.011014 0.419485 -0.015725 0.022 Uiso 1 1 calc R . . . .
C8A C -0.1191(3) 0.3218(2) -0.0983(3) 0.0186(7) Uani 1 1 d . . . . .
H8AA H -0.203697 0.347458 -0.063602 0.022 Uiso 1 1 calc R . . . .
H8AB H -0.135431 0.309630 -0.194132 0.022 Uiso 1 1 calc R . . . .
C9A C 0.1112(4) 0.3014(2) 0.1126(3) 0.0210(7) Uani 1 1 d . . . . .
H9AA H 0.121916 0.346655 0.174305 0.025 Uiso 1 1 calc R . . . .
H9AB H 0.181052 0.260973 0.138296 0.025 Uiso 1 1 calc R . . . .
C10A C -0.0390(3) 0.2668(2) 0.1209(3) 0.0191(7) Uani 1 1 d . . . . .
H10A H -0.038395 0.219009 0.177416 0.023 Uiso 1 1 calc R . . . .
H10B H -0.102573 0.305836 0.160846 0.023 Uiso 1 1 calc R . . . .
O9B O 0.6970(3) -0.08283(17) 0.2286(3) 0.0263(6) Uani 1 1 d . . . . .
H9BC H 0.602(4) -0.071(2) 0.200(4) 0.040 Uiso 1 1 d R . . . .
H9BD H 0.726(4) -0.039(2) 0.248(4) 0.040 Uiso 1 1 d R . . . .
O10A O 0.4076(3) 0.35645(16) 0.0618(3) 0.0244(6) Uani 1 1 d . . . . .
H10E H 0.445206 0.402868 0.061045 0.037 Uiso 1 1 d G . . . .
H10F H 0.472482 0.320797 0.058314 0.037 Uiso 1 1 d G . . . .
O11A O 0.9464(3) -0.00347(16) -0.1647(2) 0.0271(6) Uani 1 1 d . . . . .
H11A H 0.885930 0.027492 -0.129596 0.041 Uiso 1 1 d G . . . .
H11B H 0.934585 -0.003191 -0.251035 0.041 Uiso 1 1 d G . . . .
O1A O 0.1716(2) 0.05792(15) 0.1152(2) 0.0161(5) Uani 1 1 d . . . . .
O2A O 0.2955(2) -0.05797(14) -0.1122(2) 0.0144(5) Uani 1 1 d . . . . .
O3A O 0.5605(2) 0.03634(14) -0.0570(2) 0.0157(5) Uani 1 1 d . . . . .
O4A O 0.4221(2) 0.15633(14) 0.0597(2) 0.0162(5) Uani 1 1 d . . . . .
O5A O 0.2225(2) -0.09503(14) -0.3228(2) 0.0143(5) Uani 1 1 d . . . . .
O6A O 0.0943(2) 0.02589(14) 0.3233(2) 0.0148(5) Uani 1 1 d . . . . .
O7A O 0.6162(2) 0.23432(15) 0.0458(2) 0.0257(6) Uani 1 1 d . . . . .
O8A O 0.7670(2) 0.10314(14) -0.0303(2) 0.0217(5) Uani 1 1 d . . . . .
C1A C 0.1832(3) 0.0250(2) 0.2301(3) 0.0126(7) Uani 1 1 d . . . . .
C2A C 0.6353(3) 0.0965(2) -0.0234(3) 0.0150(7) Uani 1 1 d . . . . .
C3A C 0.5507(3) 0.1699(2) 0.0323(3) 0.0162(7) Uani 1 1 d . . . . .
C4A C 0.2562(3) -0.0443(2) -0.2334(3) 0.0135(6) Uani 1 1 d . . . . .
Mg1B Mg 0.15467(11) -0.04334(6) -0.50659(10) 0.0129(2) Uani 1 1 d . . . . .
N1B N 0.3760(3) -0.32447(18) -0.4919(3) 0.0162(6) Uani 1 1 d . . . . .
H1B H 0.289250 -0.356531 -0.504254 0.019 Uiso 1 1 calc R . . . .
N2B N 0.5965(3) -0.24280(18) -0.4618(2) 0.0154(6) Uani 1 1 d . . . . .
H2B H 0.682922 -0.210396 -0.449941 0.019 Uiso 1 1 calc R . . . .
C5B C 0.4731(3) -0.1976(2) -0.4054(3) 0.0163(7) Uani 1 1 d . . . . .
H5BA H 0.451651 -0.151322 -0.462215 0.020 Uiso 1 1 calc R . . . .
H5BB H 0.496250 -0.178913 -0.313960 0.020 Uiso 1 1 calc R . . . .
C6B C 0.3446(3) -0.2538(2) -0.4025(3) 0.0192(7) Uani 1 1 d . . . . .
H6BA H 0.328118 -0.271497 -0.309878 0.023 Uiso 1 1 calc R . . . .
H6BB H 0.260049 -0.226097 -0.435979 0.023 Uiso 1 1 calc R . . . .
C7B C 0.4898(3) -0.3756(2) -0.4260(3) 0.0169(7) Uani 1 1 d . . . . .
H7BA H 0.519896 -0.417045 -0.488763 0.020 Uiso 1 1 calc R . . . .
H7BB H 0.453614 -0.401294 -0.344952 0.020 Uiso 1 1 calc R . . . .
C8B C 0.6163(3) -0.3207(2) -0.3879(3) 0.0163(7) Uani 1 1 d . . . . .
H8BA H 0.619732 -0.311531 -0.290126 0.020 Uiso 1 1 calc R . . . .
H8BB H 0.705061 -0.345645 -0.413986 0.020 Uiso 1 1 calc R . . . .
C9B C 0.4238(4) -0.2957(2) -0.6280(3) 0.0205(7) Uani 1 1 d . . . . .
H9BA H 0.357570 -0.255946 -0.663850 0.025 Uiso 1 1 calc R . . . .
H9BB H 0.426559 -0.340284 -0.691613 0.025 Uiso 1 1 calc R . . . .
C10B C 0.5721(3) -0.2589(2) -0.6109(3) 0.0184(7) Uani 1 1 d . . . . .
H10C H 0.643631 -0.295683 -0.644038 0.022 Uiso 1 1 calc R . . . .
H10D H 0.577906 -0.209310 -0.662378 0.022 Uiso 1 1 calc R . . . .
O9A O -0.1847(2) 0.07790(16) -0.7374(3) 0.0262(6) Uani 1 1 d . . . . .
H9AC H -0.178(4) 0.083(2) -0.821(4) 0.039 Uiso 1 1 d R . . . .
H9AD H -0.101250 0.067740 -0.719630 0.039 Uiso 1 1 d . . . . .
O10B O 0.1085(2) -0.36175(15) -0.5777(3) 0.0215(5) Uani 1 1 d . . . . .
H10G H 0.038502 -0.331591 -0.559259 0.032 Uiso 1 1 d G . . . .
H10H H 0.080708 -0.406363 -0.576549 0.032 Uiso 1 1 d G . . . .
O11B O -0.4161(3) 0.00905(16) -0.3379(3) 0.0321(7) Uani 1 1 d . . . . .
H11C H -0.359389 -0.027349 -0.364070 0.048 Uiso 1 1 d G . . . .
H11D H -0.406800 0.015143 -0.252163 0.048 Uiso 1 1 d G . . . .
O1B O 0.3330(2) -0.05625(14) -0.6255(2) 0.0153(5) Uani 1 1 d . . . . .
O2B O 0.2114(2) 0.05885(14) -0.3985(2) 0.0152(5) Uani 1 1 d . . . . .
O3B O -0.0548(2) -0.03680(14) -0.4483(2) 0.0153(5) Uani 1 1 d . . . . .
O4B O 0.0819(2) -0.15473(15) -0.5718(2) 0.0160(5) Uani 1 1 d . . . . .
O5B O 0.2829(2) 0.09604(14) -0.1879(2) 0.0152(5) Uani 1 1 d . . . . .
O6B O 0.4124(2) -0.02307(14) -0.8331(2) 0.0158(5) Uani 1 1 d . . . . .
O7B O -0.0937(2) -0.24097(15) -0.5238(2) 0.0235(5) Uani 1 1 d . . . . .
O8B O -0.2402(2) -0.11675(14) -0.4120(2) 0.0201(5) Uani 1 1 d . . . . .
C1B C 0.3228(3) -0.0230(2) -0.7389(3) 0.0142(7) Uani 1 1 d . . . . .
C2B C -0.1198(3) -0.1030(2) -0.4560(3) 0.0146(7) Uani 1 1 d . . . . .
C3B C -0.0368(3) -0.1736(2) -0.5236(3) 0.0159(7) Uani 1 1 d . . . . .
C4B C 0.2487(3) 0.0451(2) -0.2774(3) 0.0127(6) 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
Mg1A O1A 2.075(2) . ?
Mg1A O2A 2.067(3) . ?
Mg1A O3A 2.059(2) . ?
Mg1A O4A 2.074(3) . ?
Mg1A O5B 2.073(2) . ?
Mg1A O6B 2.103(2) 1_556 ?
Mg1A C1B 2.857(3) 1_556 ?
N1A C6A 1.489(4) . ?
N1A C7A 1.501(4) . ?
N1A C9A 1.492(4) . ?
N2A C5A 1.500(4) . ?
N2A C8A 1.490(5) . ?
N2A C10A 1.494(4) . ?
C5A C6A 1.538(5) . ?
C7A C8A 1.530(5) . ?
C9A C10A 1.528(4) . ?
O1A C1A 1.256(4) . ?
O2A C4A 1.258(4) . ?
O3A C2A 1.264(4) . ?
O4A C3A 1.263(4) . ?
O5A C4A 1.253(4) . ?
O5A Mg1B 2.085(2) . ?
O6A C1A 1.249(4) . ?
O6A Mg1B 2.097(2) 1_556 ?
O7A C3A 1.242(4) . ?
O8A C2A 1.245(4) . ?
C1A Mg1B 2.838(3) 1_556 ?
C1A C1B 1.560(3) 1_556 ?
C2A C3A 1.562(5) . ?
C4A C4B 1.552(3) . ?
Mg1B O1B 2.070(2) . ?
Mg1B O2B 2.069(3) . ?
Mg1B O3B 2.062(2) . ?
Mg1B O4B 2.074(3) . ?
N1B C6B 1.501(4) . ?
N1B C7B 1.502(4) . ?
N1B C9B 1.494(4) . ?
N2B C5B 1.496(4) . ?
N2B C8B 1.496(5) . ?
N2B C10B 1.499(4) . ?
C5B C6B 1.528(5) . ?
C7B C8B 1.540(5) . ?
C9B C10B 1.528(5) . ?
O1B C1B 1.244(4) . ?
O2B C4B 1.252(4) . ?
O3B C2B 1.262(4) . ?
O4B C3B 1.259(4) . ?
O5B C4B 1.258(4) . ?
O6B C1B 1.261(4) . ?
O7B C3B 1.243(4) . ?
O8B C2B 1.240(4) . ?
C2B C3B 1.565(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
O1A Mg1A O6B 79.56(9) . 1_556 ?
O1A Mg1A C1B 55.77(9) . 1_556 ?
O2A Mg1A O1A 100.52(10) . . ?
O2A Mg1A O4A 166.75(10) . . ?
O2A Mg1A O5B 80.42(9) . . ?
O2A Mg1A O6B 91.44(10) . 1_556 ?
O2A Mg1A C1B 96.44(10) . 1_556 ?
O3A Mg1A O1A 159.58(10) . . ?
O3A Mg1A O2A 92.65(10) . . ?
O3A Mg1A O4A 79.96(10) . . ?
O3A Mg1A O5B 95.15(10) . . ?
O3A Mg1A O6B 84.63(9) . 1_556 ?
O3A Mg1A C1B 107.58(10) . 1_556 ?
O4A Mg1A O1A 89.71(10) . . ?
O4A Mg1A O6B 98.72(10) . 1_556 ?
O4A Mg1A C1B 96.27(10) . 1_556 ?
O5B Mg1A O1A 102.33(10) . . ?
O5B Mg1A O4A 89.25(10) . . ?
O5B Mg1A O6B 171.85(10) . 1_556 ?
O5B Mg1A C1B 157.21(10) . 1_556 ?
O6B Mg1A C1B 23.81(9) 1_556 1_556 ?
C6A N1A C7A 109.8(2) . . ?
C6A N1A C9A 109.1(3) . . ?
C9A N1A C7A 110.5(2) . . ?
C8A N2A C5A 109.8(2) . . ?
C8A N2A C10A 109.7(3) . . ?
C10A N2A C5A 110.1(2) . . ?
N2A C5A C6A 107.5(3) . . ?
N1A C6A C5A 108.0(2) . . ?
N1A C7A C8A 107.8(3) . . ?
N2A C8A C7A 108.0(3) . . ?
N1A C9A C10A 107.8(3) . . ?
N2A C10A C9A 107.8(2) . . ?
C1A O1A Mg1A 113.9(2) . . ?
C4A O2A Mg1A 113.3(2) . . ?
C2A O3A Mg1A 114.4(2) . . ?
C3A O4A Mg1A 113.9(2) . . ?
C4A O5A Mg1B 113.2(2) . . ?
C1A O6A Mg1B 113.6(2) . 1_556 ?
O1A C1A Mg1B 169.4(2) . 1_556 ?
O1A C1A C1B 117.1(2) . 1_556 ?
O6A C1A O1A 127.1(3) . . ?
O6A C1A Mg1B 42.60(15) . 1_556 ?
O6A C1A C1B 115.8(2) . 1_556 ?
C1B C1A Mg1B 73.21(13) 1_556 1_556 ?
O3A C2A C3A 115.4(3) . . ?
O8A C2A O3A 127.1(3) . . ?
O8A C2A C3A 117.5(3) . . ?
O4A C3A C2A 115.4(3) . . ?
O7A C3A O4A 127.3(3) . . ?
O7A C3A C2A 117.3(3) . . ?
O2A C4A C4B 116.6(2) . . ?
O5A C4A O2A 127.2(3) . . ?
O5A C4A C4B 116.3(2) . . ?
O5A Mg1B O6A 170.99(10) . 1_554 ?
O5A Mg1B C1A 156.72(10) . 1_554 ?
O6A Mg1B C1A 23.78(9) 1_554 1_554 ?
O1B Mg1B O5A 101.92(10) . . ?
O1B Mg1B O6A 79.55(9) . 1_554 ?
O1B Mg1B C1A 55.81(9) . 1_554 ?
O1B Mg1B O4B 89.94(10) . . ?
O2B Mg1B O5A 79.98(9) . . ?
O2B Mg1B O6A 91.02(10) . 1_554 ?
O2B Mg1B C1A 96.18(10) . 1_554 ?
O2B Mg1B O1B 99.81(10) . . ?
O2B Mg1B O4B 166.84(10) . . ?
O3B Mg1B O5A 93.42(9) . . ?
O3B Mg1B O6A 86.94(9) . 1_554 ?
O3B Mg1B C1A 109.76(10) . 1_554 ?
O3B Mg1B O1B 161.47(10) . . ?
O3B Mg1B O2B 93.00(10) . . ?
O3B Mg1B O4B 79.76(10) . . ?
O4B Mg1B O5A 89.43(10) . . ?
O4B Mg1B O6A 99.48(10) . 1_554 ?
O4B Mg1B C1A 96.61(9) . 1_554 ?
C6B N1B C7B 109.9(2) . . ?
C9B N1B C6B 109.6(3) . . ?
C9B N1B C7B 110.0(2) . . ?
C5B N2B C8B 110.3(2) . . ?
C5B N2B C10B 110.2(2) . . ?
C8B N2B C10B 109.4(3) . . ?
N2B C5B C6B 108.5(3) . . ?
N1B C6B C5B 107.8(2) . . ?
N1B C7B C8B 107.8(3) . . ?
N2B C8B C7B 108.0(3) . . ?
N1B C9B C10B 108.6(2) . . ?
N2B C10B C9B 107.5(2) . . ?
C1B O1B Mg1B 114.0(2) . . ?
C4B O2B Mg1B 113.5(2) . . ?
C2B O3B Mg1B 113.6(2) . . ?
C3B O4B Mg1B 113.4(2) . . ?
C4B O5B Mg1A 113.2(2) . . ?
C1B O6B Mg1A 113.9(2) . 1_554 ?
C1A C1B Mg1A 73.07(13) 1_554 1_554 ?
O1B C1B Mg1A 170.0(2) . 1_554 ?
O1B C1B C1A 116.9(2) . 1_554 ?
O1B C1B O6B 127.7(3) . . ?
O6B C1B Mg1A 42.30(15) . 1_554 ?
O6B C1B C1A 115.4(2) . 1_554 ?
O3B C2B C3B 116.0(3) . . ?
O8B C2B O3B 125.7(3) . . ?
O8B C2B C3B 118.3(3) . . ?
O4B C3B C2B 115.0(3) . . ?
O7B C3B O4B 127.5(3) . . ?
O7B C3B C2B 117.5(3) . . ?
O2B C4B C4A 116.8(2) . . ?
O2B C4B O5B 126.9(3) . . ?
O5B C4B C4A 116.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O9B 0.98 2.28 2.938(4) 124.0 2_655 yes
N1A H1A O10A 0.98 1.98 2.757(4) 134.4 . yes
N2A H2A O7A 0.98 2.09 2.870(4) 135.7 1_455 yes
N2A H2A O8A 0.98 1.94 2.749(4) 138.7 1_455 yes
C7A H7AB O11A 0.97 2.26 3.141(4) 150.8 2_655 yes
O9B H9BC O6B 0.95(4) 1.97(4) 2.905(4) 167(4) 1_556 yes
O9B H9BD O9A 0.81(4) 2.12(4) 2.915(3) 170(4) 1_656 yes
O10A H10E O2A 0.85 2.56 3.162(3) 128.6 2_655 yes
O10A H10E O3A 0.85 2.22 3.012(4) 154.1 2_655 yes
O10A H10F O7A 0.85 1.98 2.831(4) 177.1 . yes
O11A H11A O8A 0.85 1.96 2.796(3) 172.1 . yes
O11A H11B O3B 0.85 2.02 2.834(3) 160.6 1_655 yes
N1B H1B O10B 0.98 1.83 2.707(4) 146.7 . yes
N2B H2B O7B 0.98 2.29 2.984(3) 127.0 1_655 yes
N2B H2B O8B 0.98 1.76 2.640(4) 148.3 1_655 yes
C7B H7BA O11B 0.97 2.30 3.076(4) 136.5 2_544 yes
O9A H9AC O8A 0.83(4) 2.13(4) 2.928(3) 161(4) 1_454 yes
O9A H9AD O6A 0.82 2.00 2.812(3) 171.6 1_554 yes
O10B H10G O7B 0.85 1.99 2.823(4) 166.9 . yes
O10B H10H O3B 0.79 2.20 2.971(4) 166.0 2_544 yes
O11B H11C O8B 0.85 1.93 2.774(3) 174.5 . yes
O11B H11D O3A 0.85 1.98 2.804(3) 164.7 1_455 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.973
####################################################################### 
# 
# 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_DCoOH_100K
_database_code_depnum_ccdc_archive 'CCDC 1974342'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H40 Co2 N4 O22'
_chemical_formula_weight         806.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.372(3)
_cell_length_b                   16.631(5)
_cell_length_c                   9.813(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.54(3)
_cell_angle_gamma                90
_cell_volume                     1529.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16659
_cell_measurement_theta_min      2.5140
_cell_measurement_theta_max      29.2070

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    1.186
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            30718
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6016
_reflns_number_gt                5722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.6701P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.496(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6016
_refine_ls_number_parameters     455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Co1A Co 0.34983(5) 0.04593(2) -0.00417(4) 0.00979(12) Uani 1 1 d . . . . .
N1A N 0.1377(3) 0.3285(2) -0.0330(3) 0.0134(7) Uani 1 1 d . . . . .
H1A H 0.225236 0.360660 -0.035901 0.016 Uiso 1 1 calc R U . . .
N2A N -0.0855(3) 0.2477(2) -0.0236(3) 0.0123(7) Uani 1 1 d . . . . .
H2A H -0.173342 0.215926 -0.019494 0.015 Uiso 1 1 calc R U . . .
C5A C 0.0267(4) 0.1993(3) -0.0960(4) 0.0143(9) Uani 1 1 d . . . . .
H5AA H -0.012237 0.178208 -0.181312 0.017 Uiso 1 1 calc R U . . .
H5AB H 0.058516 0.154497 -0.039574 0.017 Uiso 1 1 calc R U . . .
C6A C 0.1521(4) 0.2563(3) -0.1228(4) 0.0130(8) Uani 1 1 d . . . . .
H6AA H 0.242007 0.229331 -0.102683 0.016 Uiso 1 1 calc R U . . .
H6AB H 0.150459 0.272532 -0.217779 0.016 Uiso 1 1 calc R U . . .
C7A C 0.0138(4) 0.3784(3) -0.0815(4) 0.0175(9) Uani 1 1 d . . . . .
H7AA H 0.035230 0.403739 -0.167627 0.021 Uiso 1 1 calc R U . . .
H7AB H -0.005151 0.420287 -0.015627 0.021 Uiso 1 1 calc R U . . .
C8A C -0.1164(5) 0.3240(3) -0.0993(4) 0.0177(10) Uani 1 1 d . . . . .
H8AA H -0.199985 0.350038 -0.063230 0.021 Uiso 1 1 calc R U . . .
H8AB H -0.134659 0.312743 -0.195163 0.021 Uiso 1 1 calc R U . . .
C9A C 0.1160(5) 0.3003(3) 0.1103(4) 0.0204(9) Uani 1 1 d . . . . .
H9AA H 0.128340 0.344818 0.173448 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.185289 0.259054 0.134487 0.025 Uiso 1 1 calc R U . . .
C10A C -0.0343(4) 0.2668(3) 0.1179(4) 0.0170(9) Uani 1 1 d . . . . .
H10A H -0.034168 0.218548 0.173552 0.020 Uiso 1 1 calc R U . . .
H10B H -0.096813 0.306005 0.158647 0.020 Uiso 1 1 calc R U . . .
O9B O 0.6975(4) -0.0825(2) 0.2358(3) 0.0241(7) Uani 1 1 d . . . . .
H9BC H 0.621(5) -0.070(3) 0.214(5) 0.036 Uiso 1 1 d . U . . .
H9BD H 0.722(5) -0.036(3) 0.260(5) 0.036 Uiso 1 1 d . U . . .
O10A O 0.4117(3) 0.3585(2) 0.0581(3) 0.0203(7) Uani 1 1 d G . . . .
H10E H 0.453093 0.402492 0.039750 0.031 Uiso 1 1 d G U . . .
H10F H 0.472313 0.320422 0.058740 0.031 Uiso 1 1 d G U . . .
O11A O 0.9475(4) -0.0025(2) -0.1663(3) 0.0264(7) Uani 1 1 d G . . . .
H11A H 0.894461 0.029782 -0.124308 0.040 Uiso 1 1 d G U . . .
H11B H 0.925485 -0.001387 -0.250900 0.040 Uiso 1 1 d G U . . .
O1A O 0.1727(3) 0.0608(2) 0.1180(2) 0.0139(7) Uani 1 1 d . . . . .
O2A O 0.2910(3) -0.05783(19) -0.1097(2) 0.0122(6) Uani 1 1 d . . . . .
O3A O 0.5639(3) 0.0365(2) -0.0546(2) 0.0122(6) Uani 1 1 d . . . . .
O4A O 0.4242(3) 0.15922(18) 0.0582(2) 0.0133(6) Uani 1 1 d . . . . .
O5A O 0.2175(3) -0.09617(18) -0.3187(2) 0.0125(6) Uani 1 1 d . . . . .
O6A O 0.0931(3) 0.02617(18) 0.3224(2) 0.0123(6) Uani 1 1 d . . . . .
O7A O 0.6184(3) 0.23621(19) 0.0399(3) 0.0225(7) Uani 1 1 d . . . . .
O8A O 0.7685(3) 0.10468(16) -0.0332(3) 0.0186(6) Uani 1 1 d . . . . .
C1A C 0.1830(4) 0.0262(2) 0.2310(3) 0.0098(8) Uani 1 1 d . . . . .
C2A C 0.6359(4) 0.0978(3) -0.0241(4) 0.0128(9) Uani 1 1 d . . . . .
C3A C 0.5530(4) 0.1716(3) 0.0296(3) 0.0129(9) Uani 1 1 d . . . . .
C4A C 0.2530(4) -0.0440(3) -0.2318(3) 0.0100(7) Uani 1 1 d . . . . .
Co1B Co 0.15341(5) -0.04457(3) -0.50646(4) 0.00968(12) Uani 1 1 d . . . . .
N1B N 0.3712(3) -0.3241(2) -0.4891(3) 0.0118(7) Uani 1 1 d . . . . .
H1B H 0.283721 -0.355838 -0.501098 0.014 Uiso 1 1 calc R U . . .
N2B N 0.5929(3) -0.2434(2) -0.4597(3) 0.0113(7) Uani 1 1 d . . . . .
H2B H 0.679935 -0.211109 -0.448204 0.014 Uiso 1 1 calc R U . . .
C5B C 0.4716(4) -0.1987(3) -0.4010(4) 0.0137(9) Uani 1 1 d . . . . .
H5BA H 0.449661 -0.151592 -0.456004 0.016 Uiso 1 1 calc R U . . .
H5BB H 0.496766 -0.181057 -0.309280 0.016 Uiso 1 1 calc R U . . .
C6B C 0.3421(4) -0.2543(3) -0.3985(4) 0.0155(9) Uani 1 1 d . . . . .
H6BA H 0.326725 -0.272669 -0.306242 0.019 Uiso 1 1 calc R U . . .
H6BB H 0.257354 -0.225904 -0.430770 0.019 Uiso 1 1 calc R U . . .
C7B C 0.4862(4) -0.3764(3) -0.4248(4) 0.0130(8) Uani 1 1 d . . . . .
H7BA H 0.514801 -0.417678 -0.488418 0.016 Uiso 1 1 calc R U . . .
H7BB H 0.451104 -0.402420 -0.343848 0.016 Uiso 1 1 calc R U . . .
C8B C 0.6138(4) -0.3217(3) -0.3873(4) 0.0120(8) Uani 1 1 d . . . . .
H8BA H 0.619095 -0.313087 -0.289542 0.014 Uiso 1 1 calc R U . . .
H8BB H 0.702020 -0.346708 -0.414697 0.014 Uiso 1 1 calc R U . . .
C9B C 0.4167(4) -0.2952(3) -0.6250(4) 0.0169(9) Uani 1 1 d . . . . .
H9BA H 0.349984 -0.255221 -0.660112 0.020 Uiso 1 1 calc R U . . .
H9BB H 0.418413 -0.339716 -0.688798 0.020 Uiso 1 1 calc R U . . .
C10B C 0.5656(4) -0.2586(3) -0.6084(4) 0.0155(8) Uani 1 1 d . . . . .
H10C H 0.636543 -0.295231 -0.642890 0.019 Uiso 1 1 calc R U . . .
H10D H 0.570639 -0.208578 -0.659045 0.019 Uiso 1 1 calc R U . . .
O9A O -0.1843(3) 0.0788(2) -0.7394(3) 0.0221(7) Uani 1 1 d . . . . .
H9AC H -0.180(4) 0.085(3) -0.825(5) 0.033 Uiso 1 1 d . U . . .
H9AD H -0.101250 0.067740 -0.719630 0.033 Uiso 1 1 d . U . . .
O10B O 0.1044(3) -0.3633(2) -0.5734(3) 0.0183(6) Uani 1 1 d G . . . .
H10G H 0.037352 -0.334607 -0.542961 0.027 Uiso 1 1 d G U . . .
H10H H 0.079009 -0.408348 -0.570656 0.027 Uiso 1 1 d G U . . .
O11B O -0.4205(4) 0.0070(2) -0.3354(3) 0.0281(8) Uani 1 1 d G . . . .
H11C H -0.359165 -0.026449 -0.363293 0.042 Uiso 1 1 d G U . . .
H11D H -0.411133 0.012386 -0.249512 0.042 Uiso 1 1 d G U . . .
O1B O 0.3305(3) -0.06044(19) -0.6279(2) 0.0130(6) Uani 1 1 d . . . . .
O2B O 0.2159(3) 0.05854(18) -0.4005(2) 0.0120(6) Uani 1 1 d . . . . .
O3B O -0.0567(3) -0.0375(2) -0.4495(2) 0.0136(6) Uani 1 1 d . . . . .
O4B O 0.0787(3) -0.15737(19) -0.5716(3) 0.0123(6) Uani 1 1 d . . . . .
O5B O 0.2872(3) 0.09659(18) -0.1906(2) 0.0117(6) Uani 1 1 d . . . . .
O6B O 0.4125(3) -0.02329(18) -0.8310(2) 0.0135(7) Uani 1 1 d . . . . .
O7B O -0.0977(3) -0.24263(19) -0.5200(3) 0.0195(6) Uani 1 1 d . . . . .
O8B O -0.2410(2) -0.11791(15) -0.4085(2) 0.0159(5) Uani 1 1 d . . . . .
C1B C 0.3212(4) -0.0237(2) -0.7392(3) 0.0108(9) Uani 1 1 d . . . . .
C2B C -0.1216(4) -0.1045(3) -0.4547(3) 0.0112(8) Uani 1 1 d . . . . .
C3B C -0.0404(4) -0.1754(3) -0.5212(3) 0.0121(9) Uani 1 1 d . . . . .
C4B C 0.2515(4) 0.0449(3) -0.2790(3) 0.0104(7) 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
Co1A O2A 2.079(3) . ?
Co1A O5B 2.084(3) . ?
Co1A O3A 2.085(3) . ?
Co1A O1A 2.088(3) . ?
Co1A O4A 2.095(3) . ?
Co1A O6B 2.122(3) 1_556 ?
N1A C7A 1.494(5) . ?
N1A C6A 1.497(5) . ?
N1A C9A 1.502(5) . ?
N1A H1A 0.9800 . ?
N2A C10A 1.491(5) . ?
N2A C8A 1.495(6) . ?
N2A C5A 1.517(5) . ?
N2A H2A 0.9800 . ?
C5A C6A 1.539(6) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.526(6) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.519(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9B H9BC 0.78(5) . ?
O9B H9BD 0.83(5) . ?
O10A H10E 0.8496 . ?
O10A H10F 0.8505 . ?
O11A H11A 0.8463 . ?
O11A H11B 0.8506 . ?
O1A C1A 1.250(5) . ?
O2A C4A 1.262(4) . ?
O3A C2A 1.253(5) . ?
O4A C3A 1.263(5) . ?
O5A C4A 1.255(5) . ?
O5A Co1B 2.105(3) . ?
O6A C1A 1.247(4) . ?
O6A Co1B 2.115(3) 1_556 ?
O7A C3A 1.240(5) . ?
O8A C2A 1.254(5) . ?
C1A C1B 1.560(3) 1_556 ?
C2A C3A 1.552(6) . ?
C4A C4B 1.550(3) . ?
Co1B O3B 2.065(3) . ?
Co1B O2B 2.081(3) . ?
Co1B O1B 2.086(3) . ?
Co1B O4B 2.096(3) . ?
N1B C9B 1.490(5) . ?
N1B C6B 1.492(5) . ?
N1B C7B 1.510(5) . ?
N1B H1B 0.9800 . ?
N2B C5B 1.487(5) . ?
N2B C8B 1.495(6) . ?
N2B C10B 1.497(4) . ?
N2B H2B 0.9800 . ?
C5B C6B 1.526(6) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.539(6) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.527(6) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9A H9AC 0.84(4) . ?
O9A H9AD 0.8182 . ?
O10B H10G 0.8498 . ?
O10B H10H 0.7865 . ?
O11B H11C 0.8502 . ?
O11B H11D 0.8498 . ?
O1B C1B 1.252(4) . ?
O2B C4B 1.251(4) . ?
O3B C2B 1.271(5) . ?
O4B C3B 1.269(5) . ?
O5B C4B 1.260(5) . ?
O6B C1B 1.258(4) . ?
O7B C3B 1.240(5) . ?
O8B C2B 1.238(4) . ?
C2B C3B 1.557(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
O2A Co1A O5B 80.42(11) . . ?
O2A Co1A O3A 93.66(11) . . ?
O5B Co1A O3A 94.14(10) . . ?
O2A Co1A O1A 100.35(11) . . ?
O5B Co1A O1A 104.28(10) . . ?
O3A Co1A O1A 158.41(10) . . ?
O2A Co1A O4A 166.85(10) . . ?
O5B Co1A O4A 88.67(11) . . ?
O3A Co1A O4A 79.73(12) . . ?
O1A Co1A O4A 89.40(11) . . ?
O2A Co1A O6B 90.73(11) . 1_556 ?
O5B Co1A O6B 170.93(11) . 1_556 ?
O3A Co1A O6B 84.39(10) . 1_556 ?
O1A Co1A O6B 79.12(10) . 1_556 ?
O4A Co1A O6B 99.84(11) . 1_556 ?
C7A N1A C6A 109.9(3) . . ?
C7A N1A C9A 110.4(3) . . ?
C6A N1A C9A 108.5(3) . . ?
C7A N1A H1A 109.4 . . ?
C6A N1A H1A 109.4 . . ?
C9A N1A H1A 109.4 . . ?
C10A N2A C8A 109.6(3) . . ?
C10A N2A C5A 109.8(3) . . ?
C8A N2A C5A 110.2(3) . . ?
C10A N2A H2A 109.0 . . ?
C8A N2A H2A 109.0 . . ?
C5A N2A H2A 109.0 . . ?
N2A C5A C6A 107.2(3) . . ?
N2A C5A H5AA 110.3 . . ?
C6A C5A H5AA 110.3 . . ?
N2A C5A H5AB 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.5 . . ?
N1A C6A C5A 108.2(3) . . ?
N1A C6A H6AA 110.1 . . ?
C5A C6A H6AA 110.1 . . ?
N1A C6A H6AB 110.1 . . ?
C5A C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A C8A 108.6(4) . . ?
N1A C7A H7AA 110.0 . . ?
C8A C7A H7AA 110.0 . . ?
N1A C7A H7AB 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.3 . . ?
N2A C8A C7A 107.6(3) . . ?
N2A C8A H8AA 110.2 . . ?
C7A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A C10A 108.1(3) . . ?
N1A C9A H9AA 110.1 . . ?
C10A C9A H9AA 110.1 . . ?
N1A C9A H9AB 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
H9AA C9A H9AB 108.4 . . ?
N2A C10A C9A 107.9(3) . . ?
N2A C10A H10A 110.1 . . ?
C9A C10A H10A 110.1 . . ?
N2A C10A H10B 110.1 . . ?
C9A C10A H10B 110.1 . . ?
H10A C10A H10B 108.4 . . ?
H9BC O9B H9BD 94(5) . . ?
H10E O10A H10F 109.5 . . ?
H11A O11A H11B 109.3 . . ?
C1A O1A Co1A 114.3(2) . . ?
C4A O2A Co1A 112.7(3) . . ?
C2A O3A Co1A 113.4(3) . . ?
C3A O4A Co1A 113.2(3) . . ?
C4A O5A Co1B 112.2(3) . . ?
C1A O6A Co1B 113.6(2) . 1_556 ?
O6A C1A O1A 126.9(4) . . ?
O6A C1A C1B 116.0(3) . 1_556 ?
O1A C1A C1B 117.1(3) . 1_556 ?
O3A C2A O8A 125.9(4) . . ?
O3A C2A C3A 116.9(3) . . ?
O8A C2A C3A 117.2(4) . . ?
O7A C3A O4A 126.5(4) . . ?
O7A C3A C2A 117.6(3) . . ?
O4A C3A C2A 115.9(4) . . ?
O5A C4A O2A 125.7(5) . . ?
O5A C4A C4B 117.2(3) . . ?
O2A C4A C4B 117.2(3) . . ?
O3B Co1B O2B 94.32(11) . . ?
O3B Co1B O1B 160.25(11) . . ?
O2B Co1B O1B 99.90(11) . . ?
O3B Co1B O4B 79.66(12) . . ?
O2B Co1B O4B 167.66(10) . . ?
O1B Co1B O4B 88.68(11) . . ?
O3B Co1B O5A 92.19(11) . . ?
O2B Co1B O5A 80.15(11) . . ?
O1B Co1B O5A 103.64(10) . . ?
O4B Co1B O5A 89.26(11) . . ?
O3B Co1B O6A 86.94(11) . 1_554 ?
O2B Co1B O6A 90.23(11) . 1_554 ?
O1B Co1B O6A 79.43(10) . 1_554 ?
O4B Co1B O6A 100.13(11) . 1_554 ?
O5A Co1B O6A 170.25(11) . 1_554 ?
C9B N1B C6B 110.1(3) . . ?
C9B N1B C7B 110.0(3) . . ?
C6B N1B C7B 109.8(3) . . ?
C9B N1B H1B 109.0 . . ?
C6B N1B H1B 109.0 . . ?
C7B N1B H1B 109.0 . . ?
C5B N2B C8B 110.1(3) . . ?
C5B N2B C10B 110.4(3) . . ?
C8B N2B C10B 109.4(3) . . ?
C5B N2B H2B 108.9 . . ?
C8B N2B H2B 108.9 . . ?
C10B N2B H2B 108.9 . . ?
N2B C5B C6B 108.7(3) . . ?
N2B C5B H5BA 110.0 . . ?
C6B C5B H5BA 110.0 . . ?
N2B C5B H5BB 110.0 . . ?
C6B C5B H5BB 110.0 . . ?
H5BA C5B H5BB 108.3 . . ?
N1B C6B C5B 107.7(3) . . ?
N1B C6B H6BA 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B C8B 107.5(3) . . ?
N1B C7B H7BA 110.2 . . ?
C8B C7B H7BA 110.2 . . ?
N1B C7B H7BB 110.2 . . ?
C8B C7B H7BB 110.2 . . ?
H7BA C7B H7BB 108.5 . . ?
N2B C8B C7B 108.1(3) . . ?
N2B C8B H8BA 110.1 . . ?
C7B C8B H8BA 110.1 . . ?
N2B C8B H8BB 110.1 . . ?
C7B C8B H8BB 110.1 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B C10B 108.4(3) . . ?
N1B C9B H9BA 110.0 . . ?
C10B C9B H9BA 110.0 . . ?
N1B C9B H9BB 110.0 . . ?
C10B C9B H9BB 110.0 . . ?
H9BA C9B H9BB 108.4 . . ?
N2B C10B C9B 107.6(3) . . ?
N2B C10B H10C 110.2 . . ?
C9B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9AC O9A H9AD 100.9 . . ?
H10G O10B H10H 107.2 . . ?
H11C O11B H11D 109.6 . . ?
C1B O1B Co1B 113.5(2) . . ?
C4B O2B Co1B 113.0(3) . . ?
C2B O3B Co1B 113.4(3) . . ?
C3B O4B Co1B 112.5(3) . . ?
C4B O5B Co1A 113.1(3) . . ?
C1B O6B Co1A 113.4(2) . 1_554 ?
O1B C1B O6B 126.5(4) . . ?
O1B C1B C1A 117.5(3) . 1_554 ?
O6B C1B C1A 116.1(3) . 1_554 ?
O8B C2B O3B 125.4(4) . . ?
O8B C2B C3B 118.3(4) . . ?
O3B C2B C3B 116.3(3) . . ?
O7B C3B O4B 127.1(4) . . ?
O7B C3B C2B 117.5(3) . . ?
O4B C3B C2B 115.4(4) . . ?
O2B C4B O5B 126.3(5) . . ?
O2B C4B C4A 117.2(3) . . ?
O5B C4B C4A 116.4(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
C10A N2A C5A C6A -70.5(4) . . . . ?
C8A N2A C5A C6A 50.4(4) . . . . ?
C7A N1A C6A C5A -70.4(4) . . . . ?
C9A N1A C6A C5A 50.3(4) . . . . ?
N2A C5A C6A N1A 16.9(4) . . . . ?
C6A N1A C7A C8A 50.5(4) . . . . ?
C9A N1A C7A C8A -69.1(4) . . . . ?
C10A N2A C8A C7A 50.5(4) . . . . ?
C5A N2A C8A C7A -70.5(4) . . . . ?
N1A C7A C8A N2A 16.7(4) . . . . ?
C7A N1A C9A C10A 47.5(5) . . . . ?
C6A N1A C9A C10A -72.9(4) . . . . ?
C8A N2A C10A C9A -72.3(4) . . . . ?
C5A N2A C10A C9A 48.9(4) . . . . ?
N1A C9A C10A N2A 19.4(5) . . . . ?
Co1B O6A C1A O1A 177.7(3) 1_556 . . . ?
Co1B O6A C1A C1B -1.1(3) 1_556 . . 1_556 ?
Co1A O1A C1A O6A 179.5(3) . . . . ?
Co1A O1A C1A C1B -1.8(3) . . . 1_556 ?
Co1A O3A C2A O8A 173.7(3) . . . . ?
Co1A O3A C2A C3A -6.4(4) . . . . ?
Co1A O4A C3A O7A 170.8(3) . . . . ?
Co1A O4A C3A C2A -9.0(4) . . . . ?
O3A C2A C3A O7A -169.0(3) . . . . ?
O8A C2A C3A O7A 11.0(5) . . . . ?
O3A C2A C3A O4A 10.8(5) . . . . ?
O8A C2A C3A O4A -169.2(3) . . . . ?
Co1B O5A C4A O2A 177.4(3) . . . . ?
Co1B O5A C4A C4B -3.2(3) . . . . ?
Co1A O2A C4A O5A 177.3(3) . . . . ?
Co1A O2A C4A C4B -2.1(3) . . . . ?
C8B N2B C5B C6B -51.6(4) . . . . ?
C10B N2B C5B C6B 69.3(4) . . . . ?
C9B N1B C6B C5B -51.2(4) . . . . ?
C7B N1B C6B C5B 70.1(4) . . . . ?
N2B C5B C6B N1B -15.3(4) . . . . ?
C9B N1B C7B C8B 69.2(4) . . . . ?
C6B N1B C7B C8B -52.1(4) . . . . ?
C5B N2B C8B C7B 69.3(4) . . . . ?
C10B N2B C8B C7B -52.3(4) . . . . ?
N1B C7B C8B N2B -14.6(4) . . . . ?
C6B N1B C9B C10B 70.2(4) . . . . ?
C7B N1B C9B C10B -51.0(4) . . . . ?
C5B N2B C10B C9B -50.2(4) . . . . ?
C8B N2B C10B C9B 71.1(4) . . . . ?
N1B C9B C10B N2B -16.2(5) . . . . ?
Co1B O1B C1B O6B -179.7(3) . . . . ?
Co1B O1B C1B C1A -0.3(3) . . . 1_554 ?
Co1A O6B C1B O1B 179.0(3) 1_554 . . . ?
Co1A O6B C1B C1A -0.4(3) 1_554 . . 1_554 ?
Co1B O3B C2B O8B 169.7(3) . . . . ?
Co1B O3B C2B C3B -8.4(4) . . . . ?
Co1B O4B C3B O7B -165.6(3) . . . . ?
Co1B O4B C3B C2B 14.6(4) . . . . ?
O8B C2B C3B O7B -2.6(5) . . . . ?
O3B C2B C3B O7B 175.7(3) . . . . ?
O8B C2B C3B O4B 177.3(3) . . . . ?
O3B C2B C3B O4B -4.5(5) . . . . ?
Co1B O2B C4B O5B -176.5(3) . . . . ?
Co1B O2B C4B C4A 4.0(3) . . . . ?
Co1A O5B C4B O2B -176.5(3) . . . . ?
Co1A O5B C4B C4A 3.0(3) . . . . ?
O5A C4A C4B O2B -0.5(4) . . . . ?
O2A C4A C4B O2B 178.9(4) . . . . ?
O5A C4A C4B O5B 179.9(4) . . . . ?
O2A C4A C4B O5B -0.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O9B 0.98 2.31 2.949(5) 121.9 2_655 yes
N1A H1A O10A 0.98 1.95 2.742(5) 135.6 . yes
N2A H2A O7A 0.98 2.08 2.867(5) 136.0 1_455 yes
N2A H2A O8A 0.98 1.93 2.744(5) 138.5 1_455 yes
O9A H9AD O6A 0.82 1.98 2.794(4) 172.5 1_554 yes
O9A H9AC O8A 0.84(4) 2.12(5) 2.937(4) 164(4) 1_454 yes
C7A H7AB O11A 0.97 2.25 3.149(6) 153.3 2_655 yes
O10A H10E O3A 0.85 2.24 2.970(5) 144.0 2_655 yes
O10A H10F O7A 0.85 1.97 2.817(5) 173.7 . yes
O11A H11A O8A 0.85 1.95 2.796(4) 178.1 . yes
O11A H11B O3B 0.85 2.05 2.839(4) 153.9 1_655 yes
N1B H1B O10B 0.98 1.81 2.693(4) 148.1 . yes
N2B H2B O7B 0.98 2.28 2.975(4) 127.1 1_655 yes
N2B H2B O8B 0.98 1.76 2.643(4) 148.5 1_655 yes
O9B H9BD O9A 0.83(5) 2.11(5) 2.911(3) 161(4) 1_656 yes
O9B H9BC O6B 0.78(5) 2.13(5) 2.905(4) 173(5) 1_556 yes
O10B H10H O3B 0.79 2.17 2.940(5) 167.6 2_544 yes
O10B H10G O7B 0.85 2.00 2.818(4) 160.8 . yes
O11B H11D O3A 0.85 1.97 2.807(4) 166.1 1_455 yes
O11B H11C O8B 0.85 1.94 2.779(4) 169.0 . yes
C7B H7BA O11B 0.97 2.29 3.098(5) 139.8 2_544 yes

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_mgdox_190k
_database_code_depnum_ccdc_archive 'CCDC 1974339'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Mg2 O16, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 Mg2 N4 O22'
_chemical_formula_weight         737.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Mg2'
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'
Mg Mg 0.0486 0.0363 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.412(3)
_cell_length_b                   16.744(5)
_cell_length_c                   9.791(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.15(3)
_cell_angle_gamma                90
_cell_volume                     1542.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12291
_cell_measurement_temperature    190.1(3)
_cell_measurement_theta_max      28.7010
_cell_measurement_theta_min      2.9990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 15 3 0.1379
-11 7 -6 0.1418
-4 22 0 0.1178
-3 -17 9 0.1361
-6 18 -6 0.1340
4 23 1 0.1287
10 -15 1 0.1242
0 -23 2 0.1229
13 0 4 0.1340
-13 4 2 0.1228
13 -3 -1 0.1257
12 11 -2 0.1229
-7 19 1 0.1160
-11 -13 -1 0.1231
-10 -13 6 0.1326
-8 -18 1 0.1217
9 16 -4 0.1238
-4 -22 1 0.1223
6 19 -5 0.1266
-13 -2 3 0.1255
2 21 -6 0.1272
-2 20 -7 0.1295
6 -18 7 0.1309
-10 15 2 0.1185
3 4 13 0.1737
4 -8 -12 0.1217
-12 0 -5 0.1387
4 -23 1 0.1219

_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.245
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.9623 14.5812 3.0108 0.7122 -0.6759 0.1895
-11.4587 6.5692 -5.5647 0.1312 0.9913 0.0090
-4.1802 22.4039 0.4743 0.7749 0.4217 0.4708
-3.0317 -16.8315 9.2071 -0.9046 -0.1657 0.3928
-6.1864 17.6733 -6.3805 0.6888 0.7249 0.0088
3.7409 22.6250 0.5502 0.9461 -0.1242 0.2990
10.1710 -15.0609 0.8503 -0.3922 -0.8237 -0.4096
-0.3432 -23.4591 1.5271 -0.9504 -0.1746 -0.2574
12.5248 0.2381 4.2884 0.1816 -0.9833 -0.0090
-12.9606 3.9170 2.1359 -0.1597 0.8568 0.4903
13.1329 -3.1759 -0.9119 0.1672 -0.8988 -0.4052
11.6334 10.9169 -2.0302 0.7069 -0.6708 -0.2246
-7.4697 19.4949 0.7501 0.5881 0.6211 0.5181
-11.0055 -13.0966 -0.6115 -0.7249 0.6888 0.0092
-9.5032 -12.9062 6.1724 -0.8243 0.3925 0.4080
-8.3463 -18.3134 0.8042 -0.9014 0.4309 -0.0420
9.1936 15.9166 -3.7015 0.8847 -0.4221 -0.1979
-4.4063 -22.2175 0.9562 -0.9747 0.1296 -0.1821
5.9326 19.0949 -5.3850 0.9750 -0.1285 -0.1815
-12.9022 -2.4204 3.1481 -0.4255 0.7821 0.4554
2.0110 20.6557 -6.3851 0.9747 0.1804 -0.1317
-2.2146 20.2789 -6.6349 0.8776 0.4759 -0.0574
6.1103 -17.5182 6.5992 -0.6888 -0.7249 0.0092
-9.9826 15.3527 1.6970 0.3557 0.7397 0.5713
2.6314 3.7974 13.2880 -0.0680 -0.5365 0.8412
3.7287 -8.4070 -12.3780 0.0021 0.0423 -0.9991
-12.4487 -0.3931 -4.5072 -0.1816 0.9833 -0.0089
3.8526 -22.5100 1.0822 -0.8175 -0.4444 -0.3663

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  94.00   1.00    8.39    --   12.43  77.00 120.00  116
  2  ω    -78.00 103.00   1.00    8.39    --   12.43   0.00 -60.00  181
  3  ω   -105.00 -35.00   1.00    8.39    --  -13.52-178.00 -60.00   70
  4  ω   -105.00 -35.00   1.00    8.39    --  -13.52-178.00  30.00   70
  5  ω    -16.00  90.00   1.00    8.39    --   12.43  37.00  30.00  106
  6  ω    -77.00 -32.00   1.00    8.39    --   12.43 178.00  60.00   45
  7  ω     32.00 101.00   1.00    8.39    --   12.43-178.00   0.00   69
  8  ω     32.00 102.00   1.00    8.39    --   12.43-178.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207204000
_diffrn_orient_matrix_UB_12      0.0388863000
_diffrn_orient_matrix_UB_13      -0.0203356000
_diffrn_orient_matrix_UB_21      -0.0688351000
_diffrn_orient_matrix_UB_22      0.0065862000
_diffrn_orient_matrix_UB_23      -0.0286255000
_diffrn_orient_matrix_UB_31      -0.0227202000
_diffrn_orient_matrix_UB_32      0.0154310000
_diffrn_orient_matrix_UB_33      0.0633913000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5260
_reflns_number_total             6046
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Everything fixed:
 H9AD
2.b Free rotating group:
 O10A(H10E,H10F), O11A(H11A,H11B), O10B(H10G,H10H), O11B(H11C,H11D)
2.c Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
2.d Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1A Mg -0.34974(14) -0.04480(8) 0.00311(12) 0.0197(3) Uani 1 1 d . . . . .
N1A N -0.1320(4) -0.3270(2) 0.0260(3) 0.0251(8) Uani 1 1 d . . . . .
H1A H -0.219103 -0.359036 0.027341 0.030 Uiso 1 1 calc R . . . .
N2A N 0.0893(3) -0.2463(2) 0.0216(3) 0.0241(8) Uani 1 1 d . . . . .
H2A H 0.176628 -0.214453 0.019691 0.029 Uiso 1 1 calc R . . . .
C5A C -0.0241(4) -0.1994(3) 0.0921(4) 0.0268(11) Uani 1 1 d . . . . .
H5AA H -0.053604 -0.154265 0.036280 0.032 Uiso 1 1 calc R . . . .
H5AB H 0.011855 -0.179381 0.179166 0.032 Uiso 1 1 calc R . . . .
C6A C -0.1498(4) -0.2558(3) 0.1141(4) 0.0276(10) Uani 1 1 d . . . . .
H6AA H -0.152665 -0.271825 0.209237 0.033 Uiso 1 1 calc R . . . .
H6AB H -0.238238 -0.228887 0.090716 0.033 Uiso 1 1 calc R . . . .
C7A C -0.0103(5) -0.3762(3) 0.0792(4) 0.0277(10) Uani 1 1 d . . . . .
H7AA H 0.010803 -0.418558 0.015192 0.033 Uiso 1 1 calc R . . . .
H7AB H -0.034189 -0.400172 0.165893 0.033 Uiso 1 1 calc R . . . .
C8A C 0.1178(5) -0.3217(3) 0.0974(4) 0.0290(11) Uani 1 1 d . . . . .
H8AA H 0.134141 -0.310338 0.193611 0.035 Uiso 1 1 calc R . . . .
H8AB H 0.201833 -0.347467 0.062436 0.035 Uiso 1 1 calc R . . . .
C9A C -0.1059(5) -0.3008(3) -0.1163(4) 0.0345(11) Uani 1 1 d . . . . .
H9AA H -0.175906 -0.261179 -0.144285 0.041 Uiso 1 1 calc R . . . .
H9AB H -0.113623 -0.345942 -0.178046 0.041 Uiso 1 1 calc R . . . .
C10A C 0.0426(5) -0.2652(3) -0.1214(4) 0.0324(11) Uani 1 1 d . . . . .
H10A H 0.107539 -0.303017 -0.161771 0.039 Uiso 1 1 calc R . . . .
H10B H 0.041498 -0.217007 -0.176483 0.039 Uiso 1 1 calc R . . . .
O9B O -0.6952(4) 0.0830(2) -0.2302(4) 0.0460(10) Uani 1 1 d . . . . .
H9BC H -0.605(6) 0.070(3) -0.200(5) 0.069 Uiso 1 1 d R . . . .
H9BD H -0.725(6) 0.039(3) -0.253(6) 0.069 Uiso 1 1 d R . . . .
O10A O -0.4053(4) -0.3577(2) -0.0631(4) 0.0427(9) Uani 1 1 d . . . . .
H10E H -0.444438 -0.403462 -0.071895 0.064 Uiso 1 1 d G . . . .
H10F H -0.469214 -0.321565 -0.057664 0.064 Uiso 1 1 d G . . . .
O11A O -0.9407(4) 0.0033(2) 0.1644(3) 0.0429(9) Uani 1 1 d . . . . .
H11A H -0.873804 -0.024108 0.131523 0.064 Uiso 1 1 d G . . . .
H11B H -0.931372 0.004078 0.250978 0.064 Uiso 1 1 d G . . . .
O1A O -0.1716(3) -0.0577(2) -0.1162(3) 0.0253(7) Uani 1 1 d . . . . .
O2A O -0.2956(3) 0.05771(18) 0.1110(2) 0.0216(6) Uani 1 1 d . . . . .
O3A O -0.5596(3) -0.0373(2) 0.0565(3) 0.0241(7) Uani 1 1 d . . . . .
O4A O -0.4215(3) -0.1564(2) -0.0615(3) 0.0257(7) Uani 1 1 d . . . . .
O5A O -0.2222(3) 0.09474(18) 0.3209(3) 0.0218(7) Uani 1 1 d . . . . .
O6A O -0.0929(3) -0.02487(19) -0.3234(3) 0.0223(6) Uani 1 1 d . . . . .
O7A O -0.6116(3) -0.2351(2) -0.0422(4) 0.0429(9) Uani 1 1 d . . . . .
O8A O -0.7635(3) -0.1058(2) 0.0362(3) 0.0432(9) Uani 1 1 d . . . . .
C1A C -0.1826(4) -0.0243(3) -0.2314(4) 0.0194(9) Uani 1 1 d . . . . .
C2A C -0.6325(5) -0.0985(3) 0.0261(4) 0.0251(10) Uani 1 1 d . . . . .
C3A C -0.5482(4) -0.1705(3) -0.0301(4) 0.0251(10) Uani 1 1 d . . . . .
C4A C -0.2559(4) 0.0441(3) 0.2317(4) 0.0200(9) Uani 1 1 d . . . . .
Mg1B Mg -0.15297(14) 0.04378(8) 0.50525(12) 0.0194(3) Uani 1 1 d . . . . .
N1B N -0.3746(4) 0.3246(2) 0.4903(3) 0.0250(8) Uani 1 1 d . . . . .
H1B H -0.287837 0.356553 0.500509 0.030 Uiso 1 1 calc R . . . .
N2B N -0.5948(4) 0.2434(3) 0.4661(3) 0.0245(8) Uani 1 1 d . . . . .
H2B H -0.681180 0.211066 0.456350 0.029 Uiso 1 1 calc R . . . .
C5B C -0.4731(4) 0.1985(3) 0.4070(4) 0.0275(10) Uani 1 1 d . . . . .
H5BA H -0.498315 0.180091 0.315695 0.033 Uiso 1 1 calc R . . . .
H5BB H -0.450740 0.152225 0.463062 0.033 Uiso 1 1 calc R . . . .
C6B C -0.3450(4) 0.2538(3) 0.4018(4) 0.0297(10) Uani 1 1 d . . . . .
H6BA H -0.260415 0.226283 0.434842 0.036 Uiso 1 1 calc R . . . .
H6BB H -0.329552 0.270925 0.308603 0.036 Uiso 1 1 calc R . . . .
C7B C -0.4892(5) 0.3750(3) 0.4261(4) 0.0263(10) Uani 1 1 d . . . . .
H7BA H -0.455112 0.399725 0.343383 0.032 Uiso 1 1 calc R . . . .
H7BB H -0.517111 0.416809 0.488590 0.032 Uiso 1 1 calc R . . . .
C8B C -0.6166(4) 0.3205(3) 0.3924(4) 0.0262(10) Uani 1 1 d . . . . .
H8BA H -0.704002 0.345563 0.421116 0.031 Uiso 1 1 calc R . . . .
H8BB H -0.623466 0.311165 0.294680 0.031 Uiso 1 1 calc R . . . .
C9B C -0.4194(5) 0.2970(3) 0.6281(4) 0.0357(12) Uani 1 1 d . . . . .
H9BA H -0.421482 0.341805 0.690745 0.043 Uiso 1 1 calc R . . . .
H9BB H -0.352251 0.257916 0.663876 0.043 Uiso 1 1 calc R . . . .
C10B C -0.5669(5) 0.2597(3) 0.6146(4) 0.0324(11) Uani 1 1 d . . . . .
H10C H -0.570691 0.210480 0.666559 0.039 Uiso 1 1 calc R . . . .
H10D H -0.637862 0.296093 0.649275 0.039 Uiso 1 1 calc R . . . .
O9A O 0.1860(4) -0.0792(3) 0.7370(4) 0.0494(11) Uani 1 1 d . . . . .
H9AC H 0.181(6) -0.081(3) 0.828(6) 0.074 Uiso 1 1 d R . . . .
H9AD H 0.101250 -0.067740 0.719630 0.074 Uiso 1 1 d . . . . .
O10B O -0.1056(4) 0.3606(2) 0.5750(4) 0.0375(8) Uani 1 1 d . . . . .
H10G H -0.033030 0.333176 0.554030 0.056 Uiso 1 1 d G . . . .
H10H H -0.083859 0.406215 0.571437 0.056 Uiso 1 1 d G . . . .
O11B O 0.4183(5) -0.0078(2) 0.3378(4) 0.0552(12) Uani 1 1 d . . . . .
H11C H 0.362026 0.027434 0.368919 0.083 Uiso 1 1 d G . . . .
H11D H 0.398452 -0.015878 0.253973 0.083 Uiso 1 1 d G . . . .
O1B O -0.3313(3) 0.0562(2) 0.6243(3) 0.0229(7) Uani 1 1 d . . . . .
O2B O -0.2082(3) -0.05802(18) 0.3973(3) 0.0235(7) Uani 1 1 d . . . . .
O3B O 0.0568(3) 0.0379(2) 0.4479(3) 0.0229(7) Uani 1 1 d . . . . .
O4B O -0.0811(3) 0.1549(2) 0.5699(3) 0.0241(7) Uani 1 1 d . . . . .
O5B O -0.2814(3) -0.09551(18) 0.1866(3) 0.0224(7) Uani 1 1 d . . . . .
O6B O -0.4115(3) 0.0226(2) 0.8310(3) 0.0252(7) Uani 1 1 d . . . . .
O7B O 0.0966(3) 0.2397(2) 0.5268(3) 0.0403(8) Uani 1 1 d . . . . .
O8B O 0.2435(3) 0.1163(2) 0.4180(3) 0.0406(8) Uani 1 1 d . . . . .
C1B C -0.3217(4) 0.0232(3) 0.7369(4) 0.0195(9) Uani 1 1 d . . . . .
C2B C 0.1226(4) 0.1026(3) 0.4590(4) 0.0230(9) Uani 1 1 d . . . . .
C3B C 0.0388(4) 0.1732(3) 0.5254(4) 0.0250(10) Uani 1 1 d . . . . .
C4B C -0.2471(4) -0.0447(3) 0.2754(4) 0.0189(9) 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
Mg1A O1A 2.074(3) . ?
Mg1A O2A 2.074(3) . ?
Mg1A O3A 2.057(3) . ?
Mg1A O4A 2.081(4) . ?
Mg1A O5B 2.077(3) . ?
Mg1A O6B 2.100(3) 1_554 ?
Mg1A C1B 2.861(4) 1_554 ?
N1A C6A 1.483(6) . ?
N1A C7A 1.496(6) . ?
N1A C9A 1.486(6) . ?
N2A C5A 1.503(5) . ?
N2A C8A 1.486(6) . ?
N2A C10A 1.493(5) . ?
C5A C6A 1.533(6) . ?
C7A C8A 1.519(7) . ?
C9A C10A 1.521(7) . ?
O1A C1A 1.261(5) . ?
O2A C4A 1.253(4) . ?
O3A C2A 1.265(6) . ?
O4A C3A 1.260(5) . ?
O5A C4A 1.253(5) . ?
O5A Mg1B 2.089(3) . ?
O6A C1A 1.247(5) . ?
O6A Mg1B 2.102(3) 1_554 ?
O7A C3A 1.240(6) . ?
O8A C2A 1.245(5) . ?
C1A Mg1B 2.838(4) 1_554 ?
C1A C1B 1.558(3) 1_554 ?
C2A C3A 1.550(6) . ?
C4A C4B 1.549(3) . ?
Mg1B O1B 2.073(3) . ?
Mg1B O2B 2.067(3) . ?
Mg1B O3B 2.066(3) . ?
Mg1B O4B 2.074(4) . ?
N1B C6B 1.497(6) . ?
N1B C7B 1.498(6) . ?
N1B C9B 1.495(5) . ?
N2B C5B 1.496(5) . ?
N2B C8B 1.492(6) . ?
N2B C10B 1.498(5) . ?
C5B C6B 1.523(6) . ?
C7B C8B 1.537(7) . ?
C9B C10B 1.525(7) . ?
O1B C1B 1.235(5) . ?
O2B C4B 1.261(5) . ?
O3B C2B 1.252(5) . ?
O4B C3B 1.255(5) . ?
O5B C4B 1.254(5) . ?
O6B C1B 1.263(5) . ?
O7B C3B 1.240(6) . ?
O8B C2B 1.236(5) . ?
C2B C3B 1.569(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
O1A Mg1A O4A 89.78(13) . . ?
O1A Mg1A O5B 101.81(12) . . ?
O1A Mg1A O6B 79.52(12) . 1_554 ?
O1A Mg1A C1B 55.81(12) . 1_554 ?
O2A Mg1A O1A 100.38(13) . . ?
O2A Mg1A O4A 166.65(13) . . ?
O2A Mg1A O5B 80.15(12) . . ?
O2A Mg1A O6B 91.44(13) . 1_554 ?
O2A Mg1A C1B 96.25(13) . 1_554 ?
O3A Mg1A O1A 160.17(13) . . ?
O3A Mg1A O2A 92.72(13) . . ?
O3A Mg1A O4A 79.90(13) . . ?
O3A Mg1A O5B 95.02(12) . . ?
O3A Mg1A O6B 85.37(12) . 1_554 ?
O3A Mg1A C1B 108.28(13) . 1_554 ?
O4A Mg1A O6B 98.96(13) . 1_554 ?
O4A Mg1A C1B 96.63(12) . 1_554 ?
O5B Mg1A O4A 89.36(13) . . ?
O5B Mg1A O6B 171.60(14) . 1_554 ?
O5B Mg1A C1B 156.60(13) . 1_554 ?
O6B Mg1A C1B 23.72(11) 1_554 1_554 ?
C6A N1A C7A 109.5(3) . . ?
C6A N1A C9A 109.3(4) . . ?
C9A N1A C7A 110.4(3) . . ?
C8A N2A C5A 109.7(3) . . ?
C8A N2A C10A 109.6(4) . . ?
C10A N2A C5A 110.1(3) . . ?
N2A C5A C6A 107.4(4) . . ?
N1A C6A C5A 108.5(3) . . ?
N1A C7A C8A 108.1(4) . . ?
N2A C8A C7A 108.5(4) . . ?
N1A C9A C10A 108.4(3) . . ?
N2A C10A C9A 107.8(3) . . ?
C1A O1A Mg1A 113.9(3) . . ?
C4A O2A Mg1A 113.3(3) . . ?
C2A O3A Mg1A 114.2(3) . . ?
C3A O4A Mg1A 113.4(3) . . ?
C4A O5A Mg1B 113.3(3) . . ?
C1A O6A Mg1B 113.4(3) . 1_554 ?
O1A C1A Mg1B 169.3(3) . 1_554 ?
O1A C1A C1B 117.2(3) . 1_554 ?
O6A C1A O1A 126.8(4) . . ?
O6A C1A Mg1B 42.8(2) . 1_554 ?
O6A C1A C1B 116.0(3) . 1_554 ?
C1B C1A Mg1B 73.24(15) 1_554 1_554 ?
O3A C2A C3A 115.8(4) . . ?
O8A C2A O3A 126.4(4) . . ?
O8A C2A C3A 117.8(4) . . ?
O4A C3A C2A 115.8(4) . . ?
O7A C3A O4A 126.6(4) . . ?
O7A C3A C2A 117.6(3) . . ?
O2A C4A O5A 126.9(4) . . ?
O2A C4A C4B 116.7(3) . . ?
O5A C4A C4B 116.5(3) . . ?
O5A Mg1B O6A 170.88(14) . 1_556 ?
O5A Mg1B C1A 156.13(12) . 1_556 ?
O6A Mg1B C1A 23.77(11) 1_556 1_556 ?
O1B Mg1B O5A 101.71(12) . . ?
O1B Mg1B O6A 79.27(12) . 1_556 ?
O1B Mg1B C1A 55.53(12) . 1_556 ?
O1B Mg1B O4B 90.08(13) . . ?
O2B Mg1B O5A 79.86(12) . . ?
O2B Mg1B O6A 91.03(13) . 1_556 ?
O2B Mg1B C1A 96.02(13) . 1_556 ?
O2B Mg1B O1B 99.92(13) . . ?
O2B Mg1B O4B 166.65(13) . . ?
O3B Mg1B O5A 93.92(12) . . ?
O3B Mg1B O6A 86.98(12) . 1_556 ?
O3B Mg1B C1A 109.83(12) . 1_556 ?
O3B Mg1B O1B 161.17(13) . . ?
O3B Mg1B O2B 93.06(13) . . ?
O3B Mg1B O4B 79.52(13) . . ?
O4B Mg1B O5A 89.51(13) . . ?
O4B Mg1B O6A 99.57(12) . 1_556 ?
O4B Mg1B C1A 96.94(12) . 1_556 ?
C6B N1B C7B 110.1(3) . . ?
C9B N1B C6B 109.7(4) . . ?
C9B N1B C7B 109.8(3) . . ?
C5B N2B C10B 110.3(3) . . ?
C8B N2B C5B 110.3(3) . . ?
C8B N2B C10B 109.4(4) . . ?
N2B C5B C6B 108.6(4) . . ?
N1B C6B C5B 107.8(3) . . ?
N1B C7B C8B 107.9(4) . . ?
N2B C8B C7B 108.1(3) . . ?
N1B C9B C10B 108.7(3) . . ?
N2B C10B C9B 107.5(3) . . ?
C1B O1B Mg1B 114.3(3) . . ?
C4B O2B Mg1B 113.8(3) . . ?
C2B O3B Mg1B 114.1(3) . . ?
C3B O4B Mg1B 113.8(3) . . ?
C4B O5B Mg1A 113.2(3) . . ?
C1B O6B Mg1A 114.3(3) . 1_556 ?
C1A C1B Mg1A 73.03(15) 1_556 1_556 ?
O1B C1B Mg1A 170.0(3) . 1_556 ?
O1B C1B C1A 116.9(3) . 1_556 ?
O1B C1B O6B 128.1(4) . . ?
O6B C1B Mg1A 42.0(2) . 1_556 ?
O6B C1B C1A 115.0(3) . 1_556 ?
O3B C2B C3B 115.9(4) . . ?
O8B C2B O3B 126.2(4) . . ?
O8B C2B C3B 117.9(4) . . ?
O4B C3B C2B 115.0(4) . . ?
O7B C3B O4B 127.8(4) . . ?
O7B C3B C2B 117.2(4) . . ?
O2B C4B C4A 116.4(3) . . ?
O5B C4B C4A 116.6(3) . . ?
O5B C4B O2B 127.0(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O9B 0.98 2.37 3.007(5) 122.3 2_445 yes
N1A H1A O10A 0.98 1.95 2.748(5) 137.1 . yes
N2A H2A O7A 0.98 2.12 2.902(5) 135.2 1_655 yes
N2A H2A O8A 0.98 1.91 2.731(6) 139.6 1_655 yes
C7A H7AA O11A 0.97 2.28 3.151(6) 149.2 2_445 yes
O9B H9BC O6B 0.92(5) 2.01(6) 2.907(5) 167(5) 1_554 yes
O9B H9BD O9A 0.81(5) 2.16(5) 2.953(4) 167(5) 1_454 yes
O10A H10E O3A 0.85 2.25 3.027(5) 151.9 2_445 yes
O10A H10F O7A 0.86 1.98 2.835(5) 177.8 . yes
O11A H11A O8A 0.85 1.96 2.789(5) 163.9 . yes
O11A H11B O3B 0.85 2.01 2.836(4) 162.1 1_455 yes
N1B H1B O10B 0.98 1.85 2.716(5) 145.5 . yes
N2B H2B O7B 0.98 2.27 2.978(5) 128.5 1_455 yes
N2B H2B O8B 0.98 1.77 2.653(5) 147.3 1_455 yes
C7B H7BB O11B 0.97 2.30 3.096(6) 138.8 2_556 yes
O9A H9AC O8A 0.89(5) 2.14(5) 2.992(5) 160(5) 1_656 yes
O9A H9AD O6A 0.83 2.00 2.830(4) 172.2 1_556 yes
O10B H10G O7B 0.85 2.00 2.824(5) 161.1 . yes
O10B H10H O3B 0.79 2.23 3.012(5) 171.3 2_556 yes
O11B H11C O8B 0.85 1.93 2.774(5) 171.9 . yes
O11B H11D O3A 0.85 2.01 2.810(4) 156.0 1_655 yes

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
Mg1A O1A C1A O6A -178.0(4) . . . . ?
Mg1A O1A C1A Mg1B 171.4(16) . . . 1_554 ?
Mg1A O1A C1A C1B 2.5(4) . . . 1_554 ?
Mg1A O2A C4A O5A -177.1(3) . . . . ?
Mg1A O2A C4A C4B 2.9(3) . . . . ?
Mg1A O3A C2A O8A -173.0(4) . . . . ?
Mg1A O3A C2A C3A 6.4(4) . . . . ?
Mg1A O4A C3A O7A -171.2(4) . . . . ?
Mg1A O4A C3A C2A 10.2(4) . . . . ?
Mg1A O5B C4B C4A -2.3(3) . . . . ?
Mg1A O5B C4B O2B 176.6(3) . . . . ?
Mg1A O6B C1B C1A -1.3(3) 1_556 . . 1_556 ?
Mg1A O6B C1B O1B 178.4(4) 1_556 . . . ?
N1A C7A C8A N2A -15.5(5) . . . . ?
N1A C9A C10A N2A -17.4(5) . . . . ?
N2A C5A C6A N1A -15.6(4) . . . . ?
C5A N2A C8A C7A 69.9(4) . . . . ?
C5A N2A C10A C9A -49.9(5) . . . . ?
C6A N1A C7A C8A -51.6(4) . . . . ?
C6A N1A C9A C10A 71.4(5) . . . . ?
C7A N1A C6A C5A 70.0(4) . . . . ?
C7A N1A C9A C10A -49.2(5) . . . . ?
C8A N2A C5A C6A -51.2(4) . . . . ?
C8A N2A C10A C9A 70.8(5) . . . . ?
C9A N1A C6A C5A -51.1(4) . . . . ?
C9A N1A C7A C8A 68.9(5) . . . . ?
C10A N2A C5A C6A 69.4(4) . . . . ?
C10A N2A C8A C7A -51.1(4) . . . . ?
O2A C4A C4B O2B -179.4(4) . . . . ?
O2A C4A C4B O5B -0.4(4) . . . . ?
O3A C2A C3A O4A -11.6(5) . . . . ?
O3A C2A C3A O7A 169.7(4) . . . . ?
O5A C4A C4B O2B 0.6(4) . . . . ?
O5A C4A C4B O5B 179.7(4) . . . . ?
O8A C2A C3A O4A 167.9(4) . . . . ?
O8A C2A C3A O7A -10.9(6) . . . . ?
Mg1B O5A C4A O2A -177.1(3) . . . . ?
Mg1B O5A C4A C4B 2.8(3) . . . . ?
Mg1B O6A C1A O1A -177.1(4) 1_554 . . . ?
Mg1B O6A C1A C1B 2.4(3) 1_554 . . 1_554 ?
Mg1B O1B C1B C1A -2.3(4) . . . 1_556 ?
Mg1B O1B C1B O6B 178.0(4) . . . . ?
Mg1B O2B C4B C4A -3.8(3) . . . . ?
Mg1B O2B C4B O5B 177.4(3) . . . . ?
Mg1B O3B C2B O8B -171.9(4) . . . . ?
Mg1B O3B C2B C3B 5.1(4) . . . . ?
Mg1B O4B C3B O7B 166.4(4) . . . . ?
Mg1B O4B C3B C2B -12.9(4) . . . . ?
N1B C7B C8B N2B 14.0(5) . . . . ?
N1B C9B C10B N2B 15.9(5) . . . . ?
N2B C5B C6B N1B 14.8(5) . . . . ?
C5B N2B C8B C7B -68.6(4) . . . . ?
C5B N2B C10B C9B 50.6(5) . . . . ?
C6B N1B C7B C8B 52.3(4) . . . . ?
C6B N1B C9B C10B -70.2(5) . . . . ?
C7B N1B C6B C5B -69.6(4) . . . . ?
C7B N1B C9B C10B 50.9(5) . . . . ?
C8B N2B C5B C6B 51.6(4) . . . . ?
C8B N2B C10B C9B -70.9(4) . . . . ?
C9B N1B C6B C5B 51.4(4) . . . . ?
C9B N1B C7B C8B -68.6(4) . . . . ?
C10B N2B C5B C6B -69.3(5) . . . . ?
C10B N2B C8B C7B 52.9(4) . . . . ?
O3B C2B C3B O4B 5.5(5) . . . . ?
O3B C2B C3B O7B -173.9(4) . . . . ?
O8B C2B C3B O4B -177.3(4) . . . . ?
O8B C2B C3B O7B 3.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.048
_oxdiff_exptl_absorpt_empirical_full_min 0.961
####################################################################### 
# 
# 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_DCoOH_190K
_database_code_depnum_ccdc_archive 'CCDC 1974337'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 Co2 O16, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 Co2 N4 O22'
_chemical_formula_weight         806.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.394(3)
_cell_length_b                   16.722(5)
_cell_length_c                   9.795(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.63(3)
_cell_angle_gamma                90
_cell_volume                     1538.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3339
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.3160
_cell_measurement_theta_min      2.5170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8985
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.522
_reflns_Friedel_fraction_full    0.561
_reflns_Friedel_fraction_max     0.561
_reflns_number_gt                3806
_reflns_number_total             4768
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.66(4)
 0.34(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H9BD-O9B = H9BC-O9B
 0.85 with sigma of 0.001
 H9BD-H9BC
 1.4 with sigma of 0.01
 H9AD-H9AC
 1.4 with sigma of 0.01
4.a Everything fixed:
 H9AD
4.b Free rotating group:
 O10A(H10E,H10F), O11A(H11A,H11B), O10B(H10G,H10H), O11B(H11C,H11D)
4.c Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
4.d Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.34996(12) 0.04609(7) -0.00128(12) 0.0185(4) Uani 1 1 d . . . . .
N1A N 0.1357(8) 0.3289(7) -0.0267(8) 0.019(2) Uani 1 1 d . . . . .
H1A H 0.223074 0.360882 -0.025205 0.023 Uiso 1 1 calc R . . . .
N2A N -0.0869(8) 0.2476(7) -0.0261(8) 0.023(2) Uani 1 1 d . . . . .
H2A H -0.175583 0.216806 -0.025757 0.028 Uiso 1 1 calc R . . . .
C5A C 0.0271(10) 0.1991(7) -0.0984(10) 0.022(3) Uani 1 1 d . . . . .
H5AA H 0.056136 0.153348 -0.043519 0.026 Uiso 1 1 calc R . . . .
H5AB H -0.009244 0.180132 -0.186298 0.026 Uiso 1 1 calc R . . . .
C6A C 0.1527(10) 0.2560(7) -0.1170(10) 0.026(3) Uani 1 1 d . . . . .
H6AA H 0.241131 0.228880 -0.092941 0.031 Uiso 1 1 calc R . . . .
H6AB H 0.156268 0.272461 -0.211838 0.031 Uiso 1 1 calc R . . . .
C7A C 0.0163(11) 0.3764(7) -0.0772(11) 0.028(3) Uani 1 1 d . . . . .
H7AA H 0.040462 0.401405 -0.162826 0.033 Uiso 1 1 calc R . . . .
H7AB H -0.003384 0.418435 -0.012097 0.033 Uiso 1 1 calc R . . . .
C8A C -0.1135(12) 0.3256(8) -0.0985(11) 0.028(3) Uani 1 1 d . . . . .
H8AA H -0.131424 0.316347 -0.195283 0.033 Uiso 1 1 calc R . . . .
H8AB H -0.195972 0.352067 -0.061827 0.033 Uiso 1 1 calc R . . . .
C9A C 0.1062(11) 0.2989(9) 0.1140(11) 0.033(3) Uani 1 1 d . . . . .
H9AA H 0.175595 0.258337 0.140150 0.040 Uiso 1 1 calc R . . . .
H9AB H 0.114649 0.342568 0.178859 0.040 Uiso 1 1 calc R . . . .
C10A C -0.0393(11) 0.2645(8) 0.1175(10) 0.028(3) Uani 1 1 d . . . . .
H10A H -0.103785 0.301980 0.159119 0.034 Uiso 1 1 calc R . . . .
H10B H -0.038363 0.215489 0.170591 0.034 Uiso 1 1 calc R . . . .
O9B O 0.6940(8) -0.0813(5) 0.2391(8) 0.044(3) Uani 1 1 d D . . . .
H9BC H 0.6063(19) -0.074(3) 0.219(6) 0.066 Uiso 1 1 d DR . . . .
H9BD H 0.731(5) -0.0388(18) 0.272(6) 0.066 Uiso 1 1 d DR . . . .
O10A O 0.4092(8) 0.3605(6) 0.0583(9) 0.039(2) Uani 1 1 d . . . . .
H10E H 0.438828 0.406782 0.035924 0.058 Uiso 1 1 d G . . . .
H10F H 0.480054 0.329134 0.071007 0.058 Uiso 1 1 d G . . . .
O11A O 0.9402(9) -0.0020(6) -0.1649(8) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.883582 0.034747 -0.141324 0.064 Uiso 1 1 d G . . . .
H11B H 0.941644 -0.004295 -0.251402 0.064 Uiso 1 1 d G . . . .
O1A O 0.1727(7) 0.0613(5) 0.1208(6) 0.022(2) Uani 1 1 d . . . . .
O2A O 0.2910(6) -0.0571(6) -0.1073(6) 0.0190(18) Uani 1 1 d . . . . .
O3A O 0.5624(7) 0.0372(6) -0.0531(7) 0.0218(19) Uani 1 1 d . . . . .
O4A O 0.4241(7) 0.1594(5) 0.0620(7) 0.0248(19) Uani 1 1 d . . . . .
O5A O 0.2168(7) -0.0959(5) -0.3164(7) 0.023(2) Uani 1 1 d . . . . .
O6A O 0.0907(6) 0.0244(5) 0.3230(6) 0.021(2) Uani 1 1 d . . . . .
O7A O 0.6122(8) 0.2383(6) 0.0343(9) 0.039(2) Uani 1 1 d . . . . .
O8A O 0.7636(7) 0.1090(6) -0.0462(8) 0.050(2) Uani 1 1 d . . . . .
C1A C 0.1842(9) 0.0263(7) 0.2314(9) 0.019(3) Uani 1 1 d . . . . .
C2A C 0.6315(12) 0.1019(9) -0.0303(11) 0.031(3) Uani 1 1 d . . . . .
C3A C 0.5504(10) 0.1724(8) 0.0254(10) 0.021(3) Uani 1 1 d . . . . .
C4A C 0.2532(8) -0.0428(8) -0.2285(8) 0.013(2) Uani 1 1 d . . . . .
Co1B Co 0.15145(12) -0.04507(7) -0.50422(12) 0.0182(4) Uani 1 1 d . . . . .
N1B N 0.3684(8) -0.3223(7) -0.4874(8) 0.027(2) Uani 1 1 d . . . . .
H1B H 0.280444 -0.353655 -0.495757 0.032 Uiso 1 1 calc R . . . .
N2B N 0.5901(9) -0.2444(6) -0.4649(8) 0.021(2) Uani 1 1 d . . . . .
H2B H 0.676266 -0.211551 -0.456159 0.026 Uiso 1 1 calc R . . . .
C5B C 0.4719(11) -0.2011(8) -0.4029(11) 0.030(3) Uani 1 1 d . . . . .
H5BA H 0.448784 -0.153967 -0.456772 0.036 Uiso 1 1 calc R . . . .
H5BB H 0.500370 -0.183872 -0.311599 0.036 Uiso 1 1 calc R . . . .
C6B C 0.3425(9) -0.2545(8) -0.3961(10) 0.026(3) Uani 1 1 d . . . . .
H6BA H 0.329942 -0.273058 -0.303406 0.032 Uiso 1 1 calc R . . . .
H6BB H 0.257544 -0.225697 -0.425926 0.032 Uiso 1 1 calc R . . . .
C7B C 0.4860(9) -0.3766(8) -0.4222(10) 0.025(3) Uani 1 1 d . . . . .
H7BA H 0.511963 -0.418764 -0.484811 0.030 Uiso 1 1 calc R . . . .
H7BB H 0.453474 -0.400790 -0.338586 0.030 Uiso 1 1 calc R . . . .
C8B C 0.6151(10) -0.3199(8) -0.3918(11) 0.025(3) Uani 1 1 d . . . . .
H8BA H 0.624752 -0.309950 -0.294432 0.030 Uiso 1 1 calc R . . . .
H8BB H 0.702237 -0.344506 -0.421912 0.030 Uiso 1 1 calc R . . . .
C9B C 0.4077(12) -0.2973(9) -0.6246(10) 0.038(3) Uani 1 1 d . . . . .
H9BA H 0.339155 -0.258926 -0.661170 0.046 Uiso 1 1 calc R . . . .
H9BB H 0.409341 -0.343062 -0.685345 0.046 Uiso 1 1 calc R . . . .
C10B C 0.5579(11) -0.2586(9) -0.6123(10) 0.032(3) Uani 1 1 d . . . . .
H10C H 0.628413 -0.294091 -0.650016 0.039 Uiso 1 1 calc R . . . .
H10D H 0.559235 -0.208542 -0.662164 0.039 Uiso 1 1 calc R . . . .
O9A O -0.1871(7) 0.0808(6) -0.7382(8) 0.045(3) Uani 1 1 d . . . . .
H9AC H -0.185(6) 0.091(5) -0.832(5) 0.068 Uiso 1 1 d DR . . . .
H9AD H -0.101250 0.067740 -0.719630 0.068 Uiso 1 1 d D . . . .
O10B O 0.1013(8) -0.3621(6) -0.5702(9) 0.037(2) Uani 1 1 d . . . . .
H10G H 0.046444 -0.336248 -0.518270 0.055 Uiso 1 1 d G . . . .
H10H H 0.066217 -0.404408 -0.583569 0.055 Uiso 1 1 d G . . . .
O11B O -0.4239(10) 0.0058(6) -0.3335(9) 0.052(3) Uani 1 1 d . . . . .
H11C H -0.358299 -0.016892 -0.377721 0.078 Uiso 1 1 d G . . . .
H11D H -0.399464 0.008178 -0.249573 0.078 Uiso 1 1 d G . . . .
O1B O 0.3287(7) -0.0596(6) -0.6249(6) 0.025(2) Uani 1 1 d . . . . .
O2B O 0.2128(7) 0.0581(6) -0.3985(6) 0.0225(19) Uani 1 1 d . . . . .
O3B O -0.0593(7) -0.0389(6) -0.4489(7) 0.0234(19) Uani 1 1 d . . . . .
O4B O 0.0784(7) -0.1573(6) -0.5678(7) 0.0237(19) Uani 1 1 d . . . . .
O5B O 0.2856(7) 0.0962(5) -0.1884(7) 0.0191(18) Uani 1 1 d . . . . .
O6B O 0.4109(6) -0.0233(6) -0.8285(6) 0.025(2) Uani 1 1 d . . . . .
O7B O -0.1021(8) -0.2409(6) -0.5229(9) 0.040(2) Uani 1 1 d . . . . .
O8B O -0.2448(7) -0.1163(6) -0.4195(8) 0.045(2) Uani 1 1 d . . . . .
C1B C 0.3213(10) -0.0231(7) -0.7372(8) 0.016(2) Uani 1 1 d . . . . .
C2B C -0.1265(10) -0.1020(8) -0.4615(10) 0.019(3) Uani 1 1 d . . . . .
C3B C -0.0426(11) -0.1748(8) -0.5235(10) 0.027(3) Uani 1 1 d . . . . .
C4B C 0.2509(9) 0.0459(9) -0.2751(10) 0.023(2) 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
Co1A O1A 2.093(6) . ?
Co1A O2A 2.080(9) . ?
Co1A O3A 2.079(7) . ?
Co1A O4A 2.106(9) . ?
Co1A O5B 2.089(7) . ?
Co1A O6B 2.118(7) 1_556 ?
N1A H1A 0.9800 . ?
N1A C6A 1.517(14) . ?
N1A C7A 1.450(14) . ?
N1A C9A 1.500(13) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.533(11) . ?
N2A C8A 1.502(16) . ?
N2A C10A 1.490(13) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.531(14) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.496(15) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.484(16) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9B H9BC 0.8500(14) . ?
O9B H9BD 0.8500(14) . ?
O10A H10E 0.8536 . ?
O10A H10F 0.8531 . ?
O11A H11A 0.8495 . ?
O11A H11B 0.8491 . ?
O1A C1A 1.234(11) . ?
O2A C4A 1.253(10) . ?
O3A C2A 1.278(16) . ?
O4A C3A 1.268(11) . ?
O5A C4A 1.277(12) . ?
O5A Co1B 2.102(7) . ?
O6A C1A 1.274(9) . ?
O6A Co1B 2.117(7) 1_556 ?
O7A C3A 1.247(14) . ?
O8A C2A 1.261(12) . ?
C1A C1B 1.554(6) 1_556 ?
C2A C3A 1.514(18) . ?
C4A C4B 1.550(6) . ?
Co1B O1B 2.083(6) . ?
Co1B O2B 2.084(9) . ?
Co1B O3B 2.070(7) . ?
Co1B O4B 2.088(9) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.469(14) . ?
N1B C7B 1.553(14) . ?
N1B C9B 1.465(12) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.470(12) . ?
N2B C8B 1.467(16) . ?
N2B C10B 1.486(13) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.511(14) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.562(15) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.553(16) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9A H9AC 0.94(4) . ?
O9A H9AD 0.8499 . ?
O10B H10G 0.8518 . ?
O10B H10H 0.7901 . ?
O11B H11C 0.8522 . ?
O11B H11D 0.8483 . ?
O1B C1B 1.258(11) . ?
O2B C4B 1.267(11) . ?
O3B C2B 1.234(15) . ?
O4B C3B 1.262(12) . ?
O5B C4B 1.232(14) . ?
O6B C1B 1.245(9) . ?
O7B C3B 1.238(16) . ?
O8B C2B 1.220(10) . ?
C2B C3B 1.581(16) . ?

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
O1A Co1A O4A 89.1(3) . . ?
O1A Co1A O6B 79.1(3) . 1_556 ?
O2A Co1A O1A 100.5(3) . . ?
O2A Co1A O4A 166.9(3) . . ?
O2A Co1A O5B 80.1(3) . . ?
O2A Co1A O6B 90.4(3) . 1_556 ?
O3A Co1A O1A 158.9(3) . . ?
O3A Co1A O2A 93.6(3) . . ?
O3A Co1A O4A 79.9(3) . . ?
O3A Co1A O5B 94.0(3) . . ?
O3A Co1A O6B 85.2(3) . 1_556 ?
O4A Co1A O6B 100.3(3) . 1_556 ?
O5B Co1A O1A 103.7(3) . . ?
O5B Co1A O4A 89.0(3) . . ?
O5B Co1A O6B 170.4(3) . 1_556 ?
C6A N1A H1A 110.2 . . ?
C7A N1A H1A 110.2 . . ?
C7A N1A C6A 109.6(8) . . ?
C7A N1A C9A 109.6(7) . . ?
C9A N1A H1A 110.2 . . ?
C9A N1A C6A 107.0(10) . . ?
C5A N2A H2A 109.1 . . ?
C8A N2A H2A 109.1 . . ?
C8A N2A C5A 110.5(8) . . ?
C10A N2A H2A 109.1 . . ?
C10A N2A C5A 110.0(9) . . ?
C10A N2A C8A 108.9(10) . . ?
N2A C5A H5AA 110.5 . . ?
N2A C5A H5AB 110.5 . . ?
H5AA C5A H5AB 108.7 . . ?
C6A C5A N2A 106.0(9) . . ?
C6A C5A H5AA 110.5 . . ?
C6A C5A H5AB 110.5 . . ?
N1A C6A C5A 109.6(7) . . ?
N1A C6A H6AA 109.7 . . ?
N1A C6A H6AB 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
N1A C7A H7AA 109.5 . . ?
N1A C7A H7AB 109.5 . . ?
N1A C7A C8A 110.8(10) . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
N2A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A N2A 107.6(9) . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 109.6 . . ?
N1A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
C10A C9A N1A 110.2(9) . . ?
C10A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A N2A 107.6(7) . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9BC O9B H9BD 110.5(15) . . ?
H10E O10A H10F 109.7 . . ?
H11A O11A H11B 109.3 . . ?
C1A O1A Co1A 113.1(6) . . ?
C4A O2A Co1A 112.3(8) . . ?
C2A O3A Co1A 112.5(7) . . ?
C3A O4A Co1A 112.1(7) . . ?
C4A O5A Co1B 112.0(8) . . ?
C1A O6A Co1B 113.7(6) . 1_556 ?
O1A C1A O6A 125.9(9) . . ?
O1A C1A C1B 118.5(6) . 1_556 ?
O6A C1A C1B 115.6(7) . 1_556 ?
O3A C2A C3A 117.7(9) . . ?
O8A C2A O3A 123.7(13) . . ?
O8A C2A C3A 118.5(12) . . ?
O4A C3A C2A 116.9(10) . . ?
O7A C3A O4A 124.7(11) . . ?
O7A C3A C2A 118.4(9) . . ?
O2A C4A O5A 124.7(12) . . ?
O2A C4A C4B 117.5(7) . . ?
O5A C4A C4B 117.8(8) . . ?
O5A Co1B O6A 170.6(3) . 1_554 ?
O1B Co1B O5A 103.4(3) . . ?
O1B Co1B O6A 79.2(3) . 1_554 ?
O1B Co1B O2B 99.4(3) . . ?
O1B Co1B O4B 89.3(3) . . ?
O2B Co1B O5A 80.2(3) . . ?
O2B Co1B O6A 90.5(3) . 1_554 ?
O2B Co1B O4B 167.4(3) . . ?
O3B Co1B O5A 92.8(3) . . ?
O3B Co1B O6A 86.8(3) . 1_554 ?
O3B Co1B O1B 160.1(3) . . ?
O3B Co1B O2B 94.7(3) . . ?
O3B Co1B O4B 79.3(3) . . ?
O4B Co1B O5A 89.0(3) . . ?
O4B Co1B O6A 100.1(3) . 1_554 ?
C6B N1B H1B 108.0 . . ?
C6B N1B C7B 109.2(8) . . ?
C7B N1B H1B 108.0 . . ?
C9B N1B H1B 108.0 . . ?
C9B N1B C6B 112.8(10) . . ?
C9B N1B C7B 110.5(8) . . ?
C5B N2B H2B 108.6 . . ?
C5B N2B C10B 110.2(9) . . ?
C8B N2B H2B 108.6 . . ?
C8B N2B C5B 109.5(8) . . ?
C8B N2B C10B 111.2(10) . . ?
C10B N2B H2B 108.6 . . ?
N2B C5B H5BA 109.6 . . ?
N2B C5B H5BB 109.6 . . ?
N2B C5B C6B 110.2(10) . . ?
H5BA C5B H5BB 108.1 . . ?
C6B C5B H5BA 109.6 . . ?
C6B C5B H5BB 109.6 . . ?
N1B C6B C5B 106.4(7) . . ?
N1B C6B H6BA 110.5 . . ?
N1B C6B H6BB 110.5 . . ?
C5B C6B H6BA 110.5 . . ?
C5B C6B H6BB 110.5 . . ?
H6BA C6B H6BB 108.6 . . ?
N1B C7B H7BA 110.7 . . ?
N1B C7B H7BB 110.7 . . ?
N1B C7B C8B 105.2(10) . . ?
H7BA C7B H7BB 108.8 . . ?
C8B C7B H7BA 110.7 . . ?
C8B C7B H7BB 110.7 . . ?
N2B C8B C7B 108.5(8) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 110.2 . . ?
N1B C9B H9BB 110.2 . . ?
N1B C9B C10B 107.4(8) . . ?
H9BA C9B H9BB 108.5 . . ?
C10B C9B H9BA 110.2 . . ?
C10B C9B H9BB 110.2 . . ?
N2B C10B C9B 107.6(7) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9AC O9A H9AD 102.0 . . ?
H10G O10B H10H 107.3 . . ?
H11C O11B H11D 109.5 . . ?
C1B O1B Co1B 114.5(6) . . ?
C4B O2B Co1B 114.1(9) . . ?
C2B O3B Co1B 114.9(7) . . ?
C3B O4B Co1B 113.4(8) . . ?
C4B O5B Co1A 113.3(8) . . ?
C1B O6B Co1A 113.5(7) . 1_554 ?
O1B C1B C1A 117.1(6) . 1_554 ?
O6B C1B C1A 115.6(7) . 1_554 ?
O6B C1B O1B 127.2(10) . . ?
O3B C2B C3B 116.0(8) . . ?
O8B C2B O3B 127.0(11) . . ?
O8B C2B C3B 116.6(11) . . ?
O4B C3B C2B 114.7(11) . . ?
O7B C3B O4B 128.2(11) . . ?
O7B C3B C2B 117.1(9) . . ?
O2B C4B C4A 115.8(9) . . ?
O5B C4B C4A 116.7(7) . . ?
O5B C4B O2B 127.5(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O9B 0.98 2.45 3.055(11) 119.2 2_655 yes
N1A H1A O10A 0.98 1.91 2.731(11) 139.6 . yes
N2A H2A O7A 0.98 2.13 2.909(11) 135.8 1_455 yes
N2A H2A O8A 0.98 1.90 2.715(14) 138.8 1_455 yes
C7A H7AB O11A 0.97 2.25 3.140(15) 152.0 2_655 yes
O9B H9BC O6B 0.8500(14) 2.063(19) 2.889(10) 164(5) 1_556 yes
O9B H9BD O9A 0.8500(14) 2.15(3) 2.938(6) 155(6) 1_656 yes
O10A H10E O3A 0.85 2.19 2.968(13) 151.9 2_655 yes
O10A H10F O7A 0.85 2.00 2.809(13) 157.7 . yes
O11A H11A O8A 0.85 1.93 2.769(12) 166.9 . yes
O11A H11B O3B 0.85 2.02 2.850(10) 165.8 1_655 yes
N1B H1B O10B 0.98 1.82 2.698(12) 147.4 . yes
N2B H2B O7B 0.98 2.25 2.964(11) 128.4 1_655 yes
N2B H2B O8B 0.98 1.79 2.674(13) 148.6 1_655 yes
C7B H7BA O11B 0.97 2.32 3.139(15) 142.3 2_544 yes
O9A H9AC O8A 0.94(4) 2.16(3) 3.076(11) 166(6) 1_454 yes
O9A H9AD O6A 0.85 1.98 2.823(9) 173.3 1_554 yes
O10B H10G O7B 0.85 2.12 2.832(13) 141.1 . yes
O10B H10H O3B 0.79 2.27 2.989(13) 151.3 2_544 yes
O11B H11C O8B 0.85 2.02 2.791(12) 149.5 . yes
O11B H11D O3A 0.85 2.03 2.803(10) 151.8 1_455 yes

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
Co1A O1A C1A O6A -178.4(9) . . . . ?
Co1A O1A C1A C1B -0.8(9) . . . 1_556 ?
Co1A O2A C4A O5A 177.5(7) . . . . ?
Co1A O2A C4A C4B -2.4(6) . . . . ?
Co1A O3A C2A O8A 175.6(9) . . . . ?
Co1A O3A C2A C3A -1.3(12) . . . . ?
Co1A O4A C3A O7A 170.2(9) . . . . ?
Co1A O4A C3A C2A -11.0(11) . . . . ?
Co1A O5B C4B C4A 3.2(7) . . . . ?
Co1A O5B C4B O2B -177.1(7) . . . . ?
Co1A O6B C1B C1A 0.8(8) 1_554 . . 1_554 ?
Co1A O6B C1B O1B 179.1(9) 1_554 . . . ?
N1A C7A C8A N2A 14.7(12) . . . . ?
N1A C9A C10A N2A 18.1(15) . . . . ?
N2A C5A C6A N1A 15.0(11) . . . . ?
C5A N2A C8A C7A -69.1(11) . . . . ?
C5A N2A C10A C9A 50.9(13) . . . . ?
C6A N1A C7A C8A 50.7(10) . . . . ?
C6A N1A C9A C10A -71.4(12) . . . . ?
C7A N1A C6A C5A -68.7(10) . . . . ?
C7A N1A C9A C10A 47.4(14) . . . . ?
C8A N2A C5A C6A 50.4(11) . . . . ?
C8A N2A C10A C9A -70.3(12) . . . . ?
C9A N1A C6A C5A 50.0(10) . . . . ?
C9A N1A C7A C8A -66.5(12) . . . . ?
C10A N2A C5A C6A -69.9(11) . . . . ?
C10A N2A C8A C7A 51.7(10) . . . . ?
O2A C4A C4B O2B 179.7(10) . . . . ?
O2A C4A C4B O5B -0.6(7) . . . . ?
O3A C2A C3A O4A 8.7(15) . . . . ?
O3A C2A C3A O7A -172.4(11) . . . . ?
O5A C4A C4B O2B -0.2(6) . . . . ?
O5A C4A C4B O5B 179.6(11) . . . . ?
O8A C2A C3A O4A -168.3(11) . . . . ?
O8A C2A C3A O7A 10.5(16) . . . . ?
Co1B O5A C4A O2A 177.1(6) . . . . ?
Co1B O5A C4A C4B -3.0(6) . . . . ?
Co1B O6A C1A O1A 178.6(9) 1_556 . . . ?
Co1B O6A C1A C1B 1.0(8) 1_556 . . 1_556 ?
Co1B O1B C1B C1A 0.0(9) . . . 1_554 ?
Co1B O1B C1B O6B -178.3(9) . . . . ?
Co1B O2B C4B C4A 3.4(7) . . . . ?
Co1B O2B C4B O5B -176.4(8) . . . . ?
Co1B O3B C2B O8B 169.6(10) . . . . ?
Co1B O3B C2B C3B -2.7(12) . . . . ?
Co1B O4B C3B O7B -166.1(11) . . . . ?
Co1B O4B C3B C2B 13.9(11) . . . . ?
N1B C7B C8B N2B -13.7(11) . . . . ?
N1B C9B C10B N2B -13.0(15) . . . . ?
N2B C5B C6B N1B -15.3(12) . . . . ?
C5B N2B C8B C7B 69.0(11) . . . . ?
C5B N2B C10B C9B -51.1(13) . . . . ?
C6B N1B C7B C8B -54.4(9) . . . . ?
C6B N1B C9B C10B 68.7(12) . . . . ?
C7B N1B C6B C5B 71.1(11) . . . . ?
C7B N1B C9B C10B -53.9(14) . . . . ?
C8B N2B C5B C6B -53.4(12) . . . . ?
C8B N2B C10B C9B 70.5(12) . . . . ?
C9B N1B C6B C5B -52.2(12) . . . . ?
C9B N1B C7B C8B 70.3(11) . . . . ?
C10B N2B C5B C6B 69.2(12) . . . . ?
C10B N2B C8B C7B -52.9(11) . . . . ?
O3B C2B C3B O4B -7.9(14) . . . . ?
O3B C2B C3B O7B 172.1(11) . . . . ?
O8B C2B C3B O4B 179.0(10) . . . . ?
O8B C2B C3B O7B -1.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.66(4)
2 0.34(4)

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_MgDOx_250K
_database_code_depnum_ccdc_archive 'CCDC 1974340'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Pasinska'
;Institute of Low Temperature and Structural Research
Poland
;
_audit_update_record             
;
2019-12-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 Mg O8, 3(H2 O), C6 H14 N2'
_chemical_formula_sum            'C10 H20 Mg N2 O11'
_chemical_formula_weight         368.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H20 O11 N2 Mg1'
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'
Mg Mg 0.0486 0.0363 '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                   9.4358(3)
_cell_length_b                   16.8165(6)
_cell_length_c                   9.7722(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.174(3)
_cell_angle_gamma                90
_cell_volume                     1550.30(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    250.2(3)
_cell_measurement_theta_max      28.4880
_cell_measurement_theta_min      3.0350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 15 -3 0.1379
12 7 6 0.1418
4 22 0 0.1178
3 -17 -9 0.1361
6 18 6 0.1340
-4 23 -1 0.1287
-10 -15 -1 0.1242
0 -24 -2 0.1229
-13 0 -4 0.1340
13 4 -2 0.1228
-13 -3 1 0.1257
-12 11 2 0.1229
8 20 -1 0.1160
11 -13 1 0.1231
9 -13 -6 0.1326
8 -18 -1 0.1217
-9 16 4 0.1238
4 -22 -1 0.1223
-6 19 5 0.1266
13 -2 -3 0.1255
-2 21 6 0.1272
2 20 7 0.1295
-6 -18 -7 0.1309
10 15 -2 0.1185
-3 4 -13 0.1737
-4 -8 12 0.1217
12 0 4 0.1387
-4 -23 -1 0.1219

_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.245
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9801 14.6915 -2.9574 0.7122 -0.6759 0.1895
11.5106 6.5260 5.5245 0.1312 0.9913 0.0090
4.2146 22.4679 -0.4649 0.7749 0.4217 0.4708
2.9964 -16.8923 -9.2222 -0.9046 -0.1657 0.3928
6.2391 17.6965 6.3687 0.6888 0.7249 0.0088
-3.7271 22.7297 -0.5133 0.9461 -0.1242 0.2990
-10.2164 -15.0650 -0.8297 -0.3922 -0.8237 -0.4096
0.3141 -23.5459 -1.5504 -0.9504 -0.1746 -0.2574
-12.5686 0.3097 -4.2393 0.1816 -0.9833 -0.0090
12.9929 3.8710 -2.1734 -0.1597 0.8568 0.4903
-13.1681 -3.1239 0.9525 0.1672 -0.8988 -0.4052
-11.6462 11.0122 2.0787 0.7069 -0.6708 -0.2246
7.5087 19.5321 -0.7546 0.5881 0.6211 0.5181
11.0213 -13.2020 0.5593 -0.7249 0.6888 0.0092
9.4972 -12.9904 -6.2099 -0.8243 0.3925 0.4080
8.3456 -18.4223 -0.8507 -0.9014 0.4309 -0.0420
-9.1900 16.0153 3.7444 0.8847 -0.4221 -0.1979
4.3906 -22.3211 -0.9930 -0.9747 0.1296 -0.1821
-5.9126 19.1861 5.4176 0.9750 -0.1285 -0.1815
12.9246 -2.4880 -3.1906 -0.4255 0.7821 0.4554
-1.9763 20.7311 6.4045 0.9747 0.1804 -0.1317
2.2605 20.3314 6.6391 0.8776 0.4759 -0.0574
-6.1632 -17.5408 -6.5872 -0.6888 -0.7249 0.0092
10.0209 15.3636 -1.7131 0.3557 0.7397 0.5713
-2.6696 3.8500 -13.2567 -0.0680 -0.5365 0.8412
-3.7146 -8.4434 12.3651 0.0021 0.0423 -0.9991
12.4927 -0.4654 4.4578 -0.1816 0.9833 -0.0089
-3.8904 -22.5731 -1.0907 -0.8175 -0.4444 -0.3663

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.971
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -32.00   1.00    8.39    --   12.43 178.00 150.00   45
  2  ω    -65.00  41.00   1.00    8.39    --   12.43 -37.00-150.00  106
  3  ω    -39.00  95.00   1.00    8.39    --   12.43  19.00-150.00  134
  4  ω     32.00 102.00   1.00    8.39    --   12.43-178.00-180.00   70
  5  ω    -89.00 -13.00   1.00    8.39    --  -13.52 -57.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0204031000
_diffrn_orient_matrix_UB_12      0.0387423000
_diffrn_orient_matrix_UB_13      0.0204920000
_diffrn_orient_matrix_UB_21      0.0687863000
_diffrn_orient_matrix_UB_22      0.0064566000
_diffrn_orient_matrix_UB_23      0.0284929000
_diffrn_orient_matrix_UB_31      0.0225205000
_diffrn_orient_matrix_UB_32      0.0154138000
_diffrn_orient_matrix_UB_33      -0.0635098000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2430
_reflns_number_total             3039
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.856
_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)+(0.0882P)²+1.1531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9C,H9D), O10(H10C,H10D), O11(H11A,H11B,N1,N2,C5,C6,C7,C8,C9,C10)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.09931(7) 0.45533(4) 0.25132(6) 0.0252(2) Uani 1 1 d . . . . .
O1 O -0.07912(14) 0.44298(9) 0.37021(14) 0.0314(4) Uani 1 1 d . . . . .
O2 O 0.04497(15) 0.55739(8) 0.14303(13) 0.0288(3) Uani 1 1 d . . . . .
O3 O 0.30854(15) 0.46142(9) 0.19573(14) 0.0307(3) Uani 1 1 d . . . . .
O4 O 0.17037(15) 0.34416(9) 0.31543(14) 0.0320(4) Uani 1 1 d . . . . .
O5 O -0.02926(14) 0.59487(8) -0.06652(14) 0.0286(3) Uani 1 1 d . . . . .
O6 O -0.15968(14) 0.47717(9) 0.57612(14) 0.0310(3) Uani 1 1 d . . . . .
C1 C -0.06955(19) 0.47661(12) 0.48410(19) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.3773(2) 0.39826(13) 0.2163(2) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.2936(2) 0.32795(13) 0.2774(2) 0.0314(5) Uani 1 1 d . . . . .
C4 C 0.0047(2) 0.54414(11) 0.02208(19) 0.0238(4) Uani 1 1 d . . . . .
O7 O 0.35343(19) 0.26235(10) 0.2835(2) 0.0548(5) Uani 1 1 d . . . . .
O8 O 0.50303(18) 0.38770(12) 0.1895(2) 0.0670(7) Uani 1 1 d . . . . .
O9 O 0.4404(2) 0.58199(14) 0.4842(2) 0.0667(6) Uani 1 1 d . . . . .
H9C H 0.343453 0.569244 0.458730 0.100 Uiso 1 1 d G . . . .
H9D H 0.427892 0.563079 0.584480 0.100 Uiso 1 1 d G . . . .
O10 O 0.14981(18) 0.14028(12) 0.3192(2) 0.0545(5) Uani 1 1 d . . . . .
H10C H 0.219748 0.169933 0.300386 0.082 Uiso 1 1 d G . . . .
H10D H 0.176546 0.091914 0.322301 0.082 Uiso 1 1 d G . . . .
O11 O 0.67680(14) 0.50379(11) 0.08799(18) 0.0667(6) Uani 1 1 d . . . . .
H11A H 0.663206 0.510534 0.002260 0.100 Uiso 1 1 d G . . . .
H11B H 0.609338 0.475983 0.119360 0.100 Uiso 1 1 d G . . . .
N1 N -0.12085(8) 0.17503(5) 0.23411(10) 0.0334(4) Uani 1 1 d G . . . .
H1 H -0.033752 0.143299 0.238205 0.040 Uiso 1 1 calc R . . . .
N2 N -0.34098(8) 0.25509(5) 0.22342(11) 0.0318(4) Uani 1 1 d G . . . .
H2 H -0.427902 0.286983 0.219837 0.038 Uiso 1 1 calc R . . . .
C5 C -0.22578(8) 0.29974(5) 0.15634(11) 0.0360(5) Uani 1 1 d G . . . .
H5A H -0.201163 0.346520 0.209819 0.043 Uiso 1 1 calc R . . . .
H5B H -0.256954 0.316883 0.065855 0.043 Uiso 1 1 calc R . . . .
C6 C -0.09789(8) 0.24566(5) 0.14555(7) 0.0377(5) Uani 1 1 d G . . . .
H6A H -0.086404 0.229083 0.051353 0.045 Uiso 1 1 calc R . . . .
H6B H -0.012814 0.273664 0.175255 0.045 Uiso 1 1 calc R . . . .
C7 C -0.23820(9) 0.12550(5) 0.17435(12) 0.0359(5) Uani 1 1 d G . . . .
H7A H -0.260428 0.082328 0.236138 0.043 Uiso 1 1 calc R . . . .
H7B H -0.209534 0.102803 0.087958 0.043 Uiso 1 1 calc R . . . .
C8 C -0.36741(8) 0.17805(6) 0.15207(9) 0.0374(5) Uani 1 1 d G . . . .
H8A H -0.383757 0.187110 0.054996 0.045 Uiso 1 1 calc R . . . .
H8B H -0.450644 0.152449 0.188575 0.045 Uiso 1 1 calc R . . . .
C9 C -0.15574(10) 0.20114(7) 0.37387(8) 0.0482(6) Uani 1 1 d G . . . .
H9A H -0.085746 0.239117 0.407129 0.058 Uiso 1 1 calc R . . . .
H9B H -0.155418 0.155891 0.435437 0.058 Uiso 1 1 calc R . . . .
C10 C -0.30111(10) 0.23921(7) 0.36910(9) 0.0458(6) Uani 1 1 d G . . . .
H10A H -0.369887 0.203916 0.409641 0.055 Uiso 1 1 calc R . . . .
H10B H -0.299577 0.288566 0.420477 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0755(15) . ?
Mg1 O2 2.0752(15) . ?
Mg1 O3 2.0608(15) . ?
Mg1 O4 2.0785(16) . ?
Mg1 O5 2.0886(15) 3_565 ?
Mg1 O6 2.1018(15) 3_566 ?
Mg1 C1 2.847(2) 3_566 ?
Mg1 C4 2.827(2) 3_565 ?
O1 C1 1.250(2) . ?
O2 C4 1.254(2) . ?
O3 C2 1.258(3) . ?
O4 C3 1.257(2) . ?
O5 C4 1.252(2) . ?
O6 C1 1.250(2) . ?
C1 C1 1.556(4) 3_566 ?
C2 C3 1.549(3) . ?
C2 O8 1.233(3) . ?
C3 O7 1.240(3) . ?
C4 C4 1.548(4) 3_565 ?
N1 C6 1.4881 . ?
N1 C7 1.4948 . ?
N1 C9 1.4781 . ?
N2 C5 1.4847 . ?
N2 C8 1.4899 . ?
N2 C10 1.4892 . ?
C5 C6 1.5165 . ?
C7 C8 1.5179 . ?
C9 C10 1.5136 . ?

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 Mg1 O4 90.09(6) . . ?
O1 Mg1 O5 101.39(6) . 3_565 ?
O1 Mg1 O6 79.31(6) . 3_566 ?
O1 Mg1 C1 55.64(5) . 3_566 ?
O1 Mg1 C4 105.04(6) . 3_565 ?
O2 Mg1 O1 99.99(6) . . ?
O2 Mg1 O4 166.53(6) . . ?
O2 Mg1 O5 79.80(6) . 3_565 ?
O2 Mg1 O6 91.29(6) . 3_566 ?
O2 Mg1 C1 95.89(6) . 3_566 ?
O2 Mg1 C4 55.82(6) . 3_565 ?
O3 Mg1 O1 160.91(7) . . ?
O3 Mg1 O2 93.01(6) . . ?
O3 Mg1 O4 79.59(6) . . ?
O3 Mg1 O5 94.59(6) . 3_565 ?
O3 Mg1 O6 86.52(6) . 3_566 ?
O3 Mg1 C1 109.41(6) . 3_566 ?
O3 Mg1 C4 93.82(6) . 3_565 ?
O4 Mg1 O5 89.51(6) . 3_565 ?
O4 Mg1 O6 99.41(6) . 3_566 ?
O4 Mg1 C1 97.19(6) . 3_566 ?
O4 Mg1 C4 113.03(6) . 3_565 ?
O5 Mg1 O6 171.06(7) 3_565 3_566 ?
O5 Mg1 C1 155.85(6) 3_565 3_566 ?
O5 Mg1 C4 24.02(5) 3_565 3_565 ?
O6 Mg1 C1 23.69(5) 3_566 3_566 ?
O6 Mg1 C4 147.10(6) 3_566 3_565 ?
C4 Mg1 C1 144.91(6) 3_565 3_566 ?
C1 O1 Mg1 114.11(12) . . ?
C4 O2 Mg1 113.62(12) . . ?
C2 O3 Mg1 114.17(13) . . ?
C3 O4 Mg1 113.60(13) . . ?
C4 O5 Mg1 113.22(12) . 3_565 ?
C1 O6 Mg1 113.82(12) . 3_566 ?
O1 C1 Mg1 169.71(13) . 3_566 ?
O1 C1 O6 127.30(18) . . ?
O1 C1 C1 116.9(2) . 3_566 ?
O6 C1 Mg1 42.49(9) . 3_566 ?
O6 C1 C1 115.8(2) . 3_566 ?
C1 C1 Mg1 73.37(13) 3_566 3_566 ?
O3 C2 C3 116.15(17) . . ?
O8 C2 O3 125.6(2) . . ?
O8 C2 C3 118.19(19) . . ?
O4 C3 C2 115.49(18) . . ?
O7 C3 O4 127.0(2) . . ?
O7 C3 C2 117.54(18) . . ?
O2 C4 Mg1 169.32(14) . 3_565 ?
O2 C4 C4 116.6(2) . 3_565 ?
O5 C4 Mg1 42.75(9) . 3_565 ?
O5 C4 O2 126.78(18) . . ?
O5 C4 C4 116.6(2) . 3_565 ?
C4 C4 Mg1 73.91(14) 3_565 3_565 ?
C6 N1 C7 109.5 . . ?
C9 N1 C6 109.8 . . ?
C9 N1 C7 110.4 . . ?
C5 N2 C8 110.5 . . ?
C5 N2 C10 109.9 . . ?
C10 N2 C8 109.2 . . ?
N2 C5 C6 108.6 . . ?
N1 C6 C5 108.2 . . ?
N1 C7 C8 108.5 . . ?
N2 C8 C7 108.2 . . ?
N1 C9 C10 108.4 . . ?
N2 C10 C9 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9C O6 0.97 1.93 2.879(2) 168.2 3_566 yes
O9 H9D O8 1.04 2.43 3.262(3) 135.9 3_666 yes
O10 H10C O7 0.85 2.01 2.838(3) 164.2 . yes
O10 H10D O3 0.85 2.21 3.037(2) 165.0 2_545 yes
O11 H11A O3 0.85 2.01 2.840(2) 162.7 3_665 yes
O11 H11B O8 0.85 1.93 2.748(2) 161.8 . yes
N1 H1 O10 0.98 1.89 2.7329(19) 142.4 . yes
N2 H2 O7 0.98 2.21 2.9570(19) 132.4 1_455 yes
N2 H2 O8 0.98 1.84 2.689(2) 143.6 1_455 yes
C7 H7A O11 0.97 2.29 3.141(2) 145.2 2_545 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.080
_oxdiff_exptl_absorpt_empirical_full_min 0.930
