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

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

data_tr21116ab
_database_code_depnum_ccdc_archive 'CCDC 1940766'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H12 Co N2 O8 P2, (H2 O)'
_chemical_formula_sum            'C7 H14 Co N2 O9 P2'
_chemical_formula_weight         391.07

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.848(3)
_cell_length_b                   7.886(3)
_cell_length_c                   10.880(5)
_cell_angle_alpha                90.97(3)
_cell_angle_beta                 93.60(3)
_cell_angle_gamma                114.95(3)
_cell_volume                     608.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3450
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.77

_exptl_crystal_description       column
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_F_000             398
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.726
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies, Xcalibur R, Ruby'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            16719
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         28.840
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5098
_reflns_number_gt                3840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND ver. 3.2 (Brandenburg, Putz, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     192
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.81300(6) 0.67594(5) 0.43263(3) 0.00651(10) Uani 1 1 d . . . . .
P1 P 0.95994(10) 0.90455(10) 0.67760(7) 0.00585(16) Uani 1 1 d . . . . .
P2 P 0.62092(10) 0.53194(10) 0.68128(7) 0.00588(16) Uani 1 1 d . . . . .
O1 O 1.0401(3) 1.1140(2) 0.68278(18) 0.0077(4) Uani 1 1 d . . . . .
O2 O 1.0176(2) 0.8110(2) 0.57603(18) 0.0076(4) Uani 1 1 d . . . . .
O3 O 1.0114(3) 0.8498(3) 0.80918(18) 0.0094(4) Uani 1 1 d . . . . .
H3 H 0.9366 0.7391 0.8213 0.014 Uiso 1 1 calc R U . . .
O4 O 0.4100(2) 0.4435(2) 0.69331(18) 0.0077(4) Uani 1 1 d . . . . .
O5 O 0.7325(2) 0.5182(2) 0.79743(17) 0.0076(4) Uani 1 1 d . . . . .
O6 O 0.6756(3) 0.4625(2) 0.56354(18) 0.0076(4) Uani 1 1 d . . . . .
O7 O 0.6591(2) 0.8072(2) 0.52827(15) 0.0058(4) Uani 1 1 d D . . . .
H7 H 0.5495 0.7253 0.5090 0.009 Uiso 1 1 d DR U . . .
C1 C 0.6969(4) 0.7866(4) 0.6577(2) 0.0058(6) Uani 1 1 d . . . . .
C2 C 0.5990(4) 0.8796(3) 0.7337(2) 0.0057(6) Uani 1 1 d . . . . .
C3 C 0.6259(4) 1.0746(4) 0.7068(3) 0.0108(6) Uani 1 1 d . . . . .
H3A H 0.6388 1.1609 0.7775 0.013 Uiso 1 1 calc R U . . .
H3B H 0.7014 1.1346 0.6372 0.013 Uiso 1 1 calc R U . . .
C4 C 0.4376(4) 0.9139(4) 0.6770(3) 0.0111(6) Uani 1 1 d . . . . .
H4A H 0.3972 0.8748 0.5891 0.013 Uiso 1 1 calc R U . . .
H4B H 0.3346 0.9011 0.7294 0.013 Uiso 1 1 calc R U . . .
N1 N 0.5825(3) 0.8316(3) 0.8624(2) 0.0075(5) Uani 1 1 d . . . . .
N2 N 0.4679(3) 0.6855(3) 1.0239(2) 0.0097(5) Uani 1 1 d . . . . .
H2 H 0.3905 0.6052 1.0723 0.012 Uiso 1 1 calc R U . . .
C21 C 0.4330(4) 0.6935(4) 0.9048(3) 0.0091(6) Uani 1 1 d . . . . .
H21 H 0.3207 0.6144 0.8572 0.011 Uiso 1 1 calc R U . . .
C41 C 0.6437(4) 0.8218(4) 1.0611(3) 0.0123(6) Uani 1 1 d . . . . .
H41 H 0.7031 0.8453 1.1424 0.015 Uiso 1 1 calc R U . . .
C51 C 0.7162(4) 0.9163(4) 0.9603(3) 0.0088(6) Uani 1 1 d . . . . .
H51 H 0.8352 1.0200 0.9572 0.011 Uiso 1 1 calc R U . . .
O1W O 0.9485(3) 0.5177(3) 0.36140(18) 0.0133(4) Uani 1 1 d D . . . .
H1W H 1.0664 0.5735 0.3720 0.020 Uiso 1 1 d DR U . . .
H2W H 0.9156 0.4063 0.3806 0.020 Uiso 1 1 d DR U . . .
O2W O 0.9764(3) 0.6453(3) 0.0969(2) 0.0380(6) Uani 1 1 d D . . . .
H3W H 1.0550 0.6026 0.1185 0.057 Uiso 1 1 d DR U . . .
H4W H 0.9410 0.6771 0.1613 0.057 Uiso 1 1 d DR 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 O4 2.023(2) 2_666 ?
Co1 O1 2.071(2) 2_776 ?
Co1 O2 2.081(2) . ?
Co1 O1W 2.1161(19) . ?
Co1 O6 2.183(2) . ?
Co1 O7 2.1888(18) . ?
P1 O1 1.498(2) . ?
P1 O2 1.512(2) . ?
P1 O3 1.579(2) . ?
P1 C1 1.868(3) . ?
P2 O4 1.517(2) . ?
P2 O5 1.523(2) . ?
P2 O6 1.539(2) . ?
P2 C1 1.866(3) . ?
O1 Co1 2.071(2) 2_776 ?
O3 H3 0.8400 . ?
O4 Co1 2.023(2) 2_666 ?
O7 C1 1.447(3) . ?
O7 H7 0.8397 . ?
C1 C2 1.532(4) . ?
C2 N1 1.456(3) . ?
C2 C3 1.498(4) . ?
C2 C4 1.502(4) . ?
C3 C4 1.497(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N1 C21 1.336(3) . ?
N1 C51 1.388(4) . ?
N2 C21 1.315(4) . ?
N2 C41 1.374(3) . ?
N2 H2 0.8800 . ?
C21 H21 0.9500 . ?
C41 C51 1.353(4) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
O1W H1W 0.8392 . ?
O1W H2W 0.8392 . ?
O2W H3W 0.8421 . ?
O2W H4W 0.8420 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O1 92.69(8) 2_666 2_776 ?
O4 Co1 O2 171.79(8) 2_666 . ?
O1 Co1 O2 89.88(8) 2_776 . ?
O4 Co1 O1W 92.10(8) 2_666 . ?
O1 Co1 O1W 88.28(8) 2_776 . ?
O2 Co1 O1W 95.77(8) . . ?
O4 Co1 O6 91.34(8) 2_666 . ?
O1 Co1 O6 175.96(8) 2_776 . ?
O2 Co1 O6 86.17(8) . . ?
O1W Co1 O6 91.27(8) . . ?
O4 Co1 O7 89.38(8) 2_666 . ?
O1 Co1 O7 100.45(8) 2_776 . ?
O2 Co1 O7 82.48(8) . . ?
O1W Co1 O7 171.08(7) . . ?
O6 Co1 O7 79.89(7) . . ?
O1 P1 O2 117.39(12) . . ?
O1 P1 O3 105.77(12) . . ?
O2 P1 O3 111.53(11) . . ?
O1 P1 C1 114.02(12) . . ?
O2 P1 C1 102.90(12) . . ?
O3 P1 C1 104.66(12) . . ?
O4 P2 O5 112.58(12) . . ?
O4 P2 O6 112.76(11) . . ?
O5 P2 O6 113.01(11) . . ?
O4 P2 C1 108.18(12) . . ?
O5 P2 C1 106.55(12) . . ?
O6 P2 C1 102.98(11) . . ?
P1 O1 Co1 135.86(12) . 2_776 ?
P1 O2 Co1 116.03(11) . . ?
P1 O3 H3 109.5 . . ?
P2 O4 Co1 132.17(12) . 2_666 ?
P2 O6 Co1 115.73(10) . . ?
C1 O7 Co1 104.47(14) . . ?
C1 O7 H7 105.7 . . ?
Co1 O7 H7 98.0 . . ?
O7 C1 C2 108.7(2) . . ?
O7 C1 P2 107.62(17) . . ?
C2 C1 P2 114.84(18) . . ?
O7 C1 P1 102.47(17) . . ?
C2 C1 P1 114.24(18) . . ?
P2 C1 P1 108.10(13) . . ?
N1 C2 C3 116.1(2) . . ?
N1 C2 C4 114.1(2) . . ?
C3 C2 C4 59.87(17) . . ?
N1 C2 C1 115.5(2) . . ?
C3 C2 C1 119.0(2) . . ?
C4 C2 C1 120.9(2) . . ?
C4 C3 C2 60.19(17) . . ?
C4 C3 H3A 117.8 . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3B 117.8 . . ?
C2 C3 H3B 117.8 . . ?
H3A C3 H3B 114.9 . . ?
C3 C4 C2 59.94(18) . . ?
C3 C4 H4A 117.8 . . ?
C2 C4 H4A 117.8 . . ?
C3 C4 H4B 117.8 . . ?
C2 C4 H4B 117.8 . . ?
H4A C4 H4B 114.9 . . ?
C21 N1 C51 108.6(2) . . ?
C21 N1 C2 124.4(2) . . ?
C51 N1 C2 127.0(2) . . ?
C21 N2 C41 109.6(2) . . ?
C21 N2 H2 125.2 . . ?
C41 N2 H2 125.2 . . ?
N2 C21 N1 108.3(3) . . ?
N2 C21 H21 125.8 . . ?
N1 C21 H21 125.8 . . ?
C51 C41 N2 107.1(3) . . ?
C51 C41 H41 126.5 . . ?
N2 C41 H41 126.5 . . ?
C41 C51 N1 106.4(2) . . ?
C41 C51 H51 126.8 . . ?
N1 C51 H51 126.8 . . ?
Co1 O1W H1W 112.5 . . ?
Co1 O1W H2W 119.9 . . ?
H1W O1W H2W 108.3 . . ?
H3W O2W H4W 107.7 . . ?

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
O2 P1 O1 Co1 11.8(2) . . . 2_776 ?
O3 P1 O1 Co1 136.97(16) . . . 2_776 ?
C1 P1 O1 Co1 -108.58(18) . . . 2_776 ?
O1 P1 O2 Co1 -106.70(13) . . . . ?
O3 P1 O2 Co1 131.06(11) . . . . ?
C1 P1 O2 Co1 19.38(14) . . . . ?
O5 P2 O4 Co1 -152.34(13) . . . 2_666 ?
O6 P2 O4 Co1 -23.0(2) . . . 2_666 ?
C1 P2 O4 Co1 90.19(17) . . . 2_666 ?
O4 P2 O6 Co1 117.59(12) . . . . ?
O5 P2 O6 Co1 -113.31(12) . . . . ?
C1 P2 O6 Co1 1.24(14) . . . . ?
Co1 O7 C1 C2 178.47(16) . . . . ?
Co1 O7 C1 P2 -56.60(16) . . . . ?
Co1 O7 C1 P1 57.23(15) . . . . ?
O4 P2 C1 O7 -82.29(18) . . . . ?
O5 P2 C1 O7 156.43(15) . . . . ?
O6 P2 C1 O7 37.28(18) . . . . ?
O4 P2 C1 C2 38.9(2) . . . . ?
O5 P2 C1 C2 -82.4(2) . . . . ?
O6 P2 C1 C2 158.42(18) . . . . ?
O4 P2 C1 P1 167.70(12) . . . . ?
O5 P2 C1 P1 46.42(16) . . . . ?
O6 P2 C1 P1 -72.73(15) . . . . ?
O1 P1 C1 O7 76.46(18) . . . . ?
O2 P1 C1 O7 -51.76(17) . . . . ?
O3 P1 C1 O7 -168.44(14) . . . . ?
O1 P1 C1 C2 -40.9(2) . . . . ?
O2 P1 C1 C2 -169.09(18) . . . . ?
O3 P1 C1 C2 74.2(2) . . . . ?
O1 P1 C1 P2 -170.05(12) . . . . ?
O2 P1 C1 P2 61.73(15) . . . . ?
O3 P1 C1 P2 -54.96(15) . . . . ?
O7 C1 C2 N1 165.1(2) . . . . ?
P2 C1 C2 N1 44.6(3) . . . . ?
P1 C1 C2 N1 -81.2(2) . . . . ?
O7 C1 C2 C3 -49.5(3) . . . . ?
P2 C1 C2 C3 -170.1(2) . . . . ?
P1 C1 C2 C3 64.2(3) . . . . ?
O7 C1 C2 C4 20.8(3) . . . . ?
P2 C1 C2 C4 -99.8(3) . . . . ?
P1 C1 C2 C4 134.5(2) . . . . ?
N1 C2 C3 C4 -104.0(3) . . . . ?
C1 C2 C3 C4 110.9(3) . . . . ?
N1 C2 C4 C3 107.4(3) . . . . ?
C1 C2 C4 C3 -107.8(3) . . . . ?
C3 C2 N1 C21 120.3(3) . . . . ?
C4 C2 N1 C21 53.4(3) . . . . ?
C1 C2 N1 C21 -93.4(3) . . . . ?
C3 C2 N1 C51 -60.8(3) . . . . ?
C4 C2 N1 C51 -127.7(3) . . . . ?
C1 C2 N1 C51 85.5(3) . . . . ?
C41 N2 C21 N1 0.3(3) . . . . ?
C51 N1 C21 N2 -1.0(3) . . . . ?
C2 N1 C21 N2 178.0(2) . . . . ?
C21 N2 C41 C51 0.6(3) . . . . ?
N2 C41 C51 N1 -1.2(3) . . . . ?
C21 N1 C51 C41 1.4(3) . . . . ?
C2 N1 C51 C41 -177.7(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
O3 H3 O5 0.84 1.80 2.602(3) 158.6 .
O7 H7 O6 0.84 1.87 2.703(3) 168.5 2_666
C3 H3A O5 0.99 2.60 3.350(4) 132.9 1_565
C4 H4B O3 0.99 2.60 3.566(4) 164.3 1_455
N2 H2 O5 0.88 1.82 2.682(3) 165.6 2_667
C21 H21 O2W 0.95 2.46 3.195(4) 134.5 2_666
C41 H41 O1 0.95 2.60 3.493(4) 157.7 2_777
C41 H41 O3 0.95 2.52 3.084(4) 118.2 2_777
C51 H51 O2W 0.95 2.52 3.374(4) 149.1 2_776
O1W H1W O6 0.84 2.23 2.950(3) 143.4 2_766
O1W H2W O2 0.84 2.05 2.806(3) 150.2 2_766
O2W H3W O5 0.84 2.39 3.227(3) 173.7 2_766
O2W H4W O1 0.84 2.30 3.075(3) 153.7 2_776
O2W H4W O1W 0.84 2.54 3.055(3) 120.4 .

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_tr21114ab
_database_code_depnum_ccdc_archive 'CCDC 1940767'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H12 N2 Ni O8 P2, (H2 O)'
_chemical_formula_sum            'C7 H14 N2 Ni O9 P2'

_chemical_formula_weight         390.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.816(3)
_cell_length_b                   7.849(3)
_cell_length_c                   10.849(4)
_cell_angle_alpha                91.03(3)
_cell_angle_beta                 93.26(3)
_cell_angle_gamma                114.92(3)
_cell_volume                     602.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    595
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.73

_exptl_crystal_description       column
_exptl_crystal_colour            greenish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.931
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies, Xcalibur R, Ruby'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            5948
_diffrn_reflns_av_unetI/netI     0.2248
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         25.489
_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             3636
_reflns_number_gt                1815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND ver. 3.2 (Brandenburg, Putz, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0128P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3636
_refine_ls_number_parameters     192
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   0.696
_refine_ls_restrained_S_all      0.693
_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
Ni1 Ni 0.81198(12) 0.67420(12) 0.43403(8) 0.0090(2) Uani 1 1 d . U . . .
P1 P 0.9645(2) 0.9030(2) 0.67539(16) 0.0066(4) Uani 1 1 d . U . . .
O1 O 1.0480(5) 1.1142(5) 0.6804(3) 0.0051(9) Uani 1 1 d . U . . .
O2 O 1.0202(5) 0.8055(4) 0.5738(3) 0.0067(10) Uani 1 1 d . U . . .
O3 O 1.0138(5) 0.8478(5) 0.8074(3) 0.0100(10) Uani 1 1 d . U . . .
H3 H 0.9426 0.7346 0.8178 0.015 Uiso 1 1 calc R U . . .
P2 P 0.6208(2) 0.5296(2) 0.68018(15) 0.0073(4) Uani 1 1 d . U . . .
O4 O 0.4106(5) 0.4424(5) 0.6934(4) 0.0085(10) Uani 1 1 d . U . . .
O5 O 0.7344(5) 0.5175(5) 0.7964(3) 0.0077(10) Uani 1 1 d . U . . .
O6 O 0.6779(5) 0.4605(4) 0.5619(3) 0.0065(10) Uani 1 1 d . U . . .
O7 O 0.6642(5) 0.8064(5) 0.5261(3) 0.0072(10) Uani 1 1 d D U . . .
H7 H 0.5507 0.7321 0.5081 0.011 Uiso 1 1 d DR U . . .
C1 C 0.7004(7) 0.7861(7) 0.6565(5) 0.0063(13) Uani 1 1 d . U . . .
C2 C 0.6020(7) 0.8816(7) 0.7330(5) 0.0068(14) Uani 1 1 d . U . . .
C3 C 0.6333(8) 1.0767(8) 0.7054(5) 0.0098(14) Uani 1 1 d . U . . .
H3A H 0.7104 1.1351 0.6355 0.012 Uiso 1 1 calc R U . . .
H3B H 0.6472 1.1645 0.7759 0.012 Uiso 1 1 calc R U . . .
C4 C 0.4406(8) 0.9153(8) 0.6757(5) 0.0127(14) Uani 1 1 d . U . . .
H4A H 0.3373 0.9043 0.7282 0.015 Uiso 1 1 calc R U . . .
H4B H 0.4005 0.8750 0.5878 0.015 Uiso 1 1 calc R U . . .
N1 N 0.5854(6) 0.8342(6) 0.8607(4) 0.0060(11) Uani 1 1 d . U . . .
N2 N 0.4679(6) 0.6873(6) 1.0241(4) 0.0089(12) Uani 1 1 d . U . . .
H2 H 0.3899 0.6066 1.0728 0.011 Uiso 1 1 calc R U . . .
C21 C 0.4334(8) 0.6965(7) 0.9053(6) 0.0093(15) Uani 1 1 d . U . . .
H21 H 0.3198 0.6186 0.8582 0.011 Uiso 1 1 calc R U . . .
C41 C 0.6464(7) 0.8247(7) 1.0610(5) 0.0066(13) Uani 1 1 d . U . . .
H41 H 0.7064 0.8494 1.1421 0.008 Uiso 1 1 calc R U . . .
C51 C 0.7170(8) 0.9153(8) 0.9595(5) 0.0106(14) Uani 1 1 d . U . . .
H51 H 0.8373 1.0181 0.9559 0.013 Uiso 1 1 calc R U . . .
O1W O 0.9467(5) 0.5221(5) 0.3631(3) 0.0125(10) Uani 1 1 d D U . . .
H1W H 1.0650 0.5734 0.3610 0.019 Uiso 1 1 d DR U . . .
H2W H 0.9133 0.4064 0.3715 0.019 Uiso 1 1 d DR U . . .
O2W O 0.9738(6) 0.6463(6) 0.0966(4) 0.0500(14) Uani 1 1 d D U . . .
H3W H 1.0163 0.5659 0.1105 0.075 Uiso 1 1 d DR U . . .
H4W H 0.9640 0.6925 0.1649 0.075 Uiso 1 1 d DR 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
Ni1 O4 2.028(4) 2_666 ?
Ni1 O1 2.048(4) 2_776 ?
Ni1 O1W 2.060(3) . ?
Ni1 O2 2.064(4) . ?
Ni1 O7 2.125(3) . ?
Ni1 O6 2.145(4) . ?
P1 O1 1.502(4) . ?
P1 O2 1.515(4) . ?
P1 O3 1.577(4) . ?
P1 C1 1.869(5) . ?
O1 Ni1 2.048(4) 2_776 ?
O3 H3 0.8400 . ?
P2 O4 1.507(4) . ?
P2 O5 1.528(4) . ?
P2 O6 1.544(4) . ?
P2 C1 1.868(5) . ?
O4 Ni1 2.028(4) 2_666 ?
O7 C1 1.451(6) . ?
O7 H7 0.8402 . ?
C1 C2 1.543(7) . ?
C2 N1 1.440(6) . ?
C2 C3 1.484(7) . ?
C2 C4 1.498(7) . ?
C3 C4 1.516(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N1 C21 1.347(6) . ?
N1 C51 1.382(6) . ?
N2 C21 1.311(7) . ?
N2 C41 1.387(6) . ?
N2 H2 0.8800 . ?
C21 H21 0.9500 . ?
C41 C51 1.338(7) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
O1W H1W 0.8408 . ?
O1W H2W 0.8405 . ?
O2W H3W 0.8402 . ?
O2W H4W 0.8404 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 O1 91.15(15) 2_666 2_776 ?
O4 Ni1 O1W 92.46(15) 2_666 . ?
O1 Ni1 O1W 89.23(15) 2_776 . ?
O4 Ni1 O2 173.47(16) 2_666 . ?
O1 Ni1 O2 90.09(16) 2_776 . ?
O1W Ni1 O2 93.97(15) . . ?
O4 Ni1 O7 89.43(15) 2_666 . ?
O1 Ni1 O7 97.95(14) 2_776 . ?
O1W Ni1 O7 172.54(16) . . ?
O2 Ni1 O7 84.05(14) . . ?
O4 Ni1 O6 92.07(15) 2_666 . ?
O1 Ni1 O6 176.76(17) 2_776 . ?
O1W Ni1 O6 90.95(14) . . ?
O2 Ni1 O6 86.68(14) . . ?
O7 Ni1 O6 81.77(14) . . ?
O1 P1 O2 117.9(2) . . ?
O1 P1 O3 105.6(2) . . ?
O2 P1 O3 111.5(2) . . ?
O1 P1 C1 114.5(2) . . ?
O2 P1 C1 102.5(2) . . ?
O3 P1 C1 104.2(2) . . ?
P1 O1 Ni1 137.2(2) . 2_776 ?
P1 O2 Ni1 114.8(2) . . ?
P1 O3 H3 109.5 . . ?
O4 P2 O5 112.9(2) . . ?
O4 P2 O6 113.6(2) . . ?
O5 P2 O6 112.6(2) . . ?
O4 P2 C1 108.7(2) . . ?
O5 P2 C1 105.6(2) . . ?
O6 P2 C1 102.5(2) . . ?
P2 O4 Ni1 131.4(2) . 2_666 ?
P2 O6 Ni1 115.00(18) . . ?
C1 O7 Ni1 104.5(3) . . ?
C1 O7 H7 106.0 . . ?
Ni1 O7 H7 102.3 . . ?
O7 C1 C2 109.0(4) . . ?
O7 C1 P2 107.3(3) . . ?
C2 C1 P2 114.7(4) . . ?
O7 C1 P1 102.0(3) . . ?
C2 C1 P1 114.4(4) . . ?
P2 C1 P1 108.5(3) . . ?
N1 C2 C3 116.6(4) . . ?
N1 C2 C4 114.5(4) . . ?
C3 C2 C4 61.1(3) . . ?
N1 C2 C1 115.2(4) . . ?
C3 C2 C1 118.3(5) . . ?
C4 C2 C1 120.5(5) . . ?
C2 C3 C4 59.9(3) . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3A 117.8 . . ?
C2 C3 H3B 117.8 . . ?
C4 C3 H3B 117.8 . . ?
H3A C3 H3B 114.9 . . ?
C2 C4 C3 59.0(3) . . ?
C2 C4 H4A 117.9 . . ?
C3 C4 H4A 117.9 . . ?
C2 C4 H4B 117.9 . . ?
C3 C4 H4B 117.9 . . ?
H4A C4 H4B 115.0 . . ?
C21 N1 C51 107.0(5) . . ?
C21 N1 C2 124.8(5) . . ?
C51 N1 C2 128.1(5) . . ?
C21 N2 C41 109.3(5) . . ?
C21 N2 H2 125.3 . . ?
C41 N2 H2 125.3 . . ?
N2 C21 N1 108.9(5) . . ?
N2 C21 H21 125.5 . . ?
N1 C21 H21 125.5 . . ?
C51 C41 N2 106.2(5) . . ?
C51 C41 H41 126.9 . . ?
N2 C41 H41 126.9 . . ?
C41 C51 N1 108.5(5) . . ?
C41 C51 H51 125.8 . . ?
N1 C51 H51 125.8 . . ?
Ni1 O1W H1W 119.1 . . ?
Ni1 O1W H2W 124.6 . . ?
H1W O1W H2W 107.9 . . ?
H3W O2W H4W 108.0 . . ?

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
O2 P1 O1 Ni1 14.9(5) . . . 2_776 ?
O3 P1 O1 Ni1 140.2(3) . . . 2_776 ?
C1 P1 O1 Ni1 -105.8(3) . . . 2_776 ?
O1 P1 O2 Ni1 -106.8(3) . . . . ?
O3 P1 O2 Ni1 130.9(2) . . . . ?
C1 P1 O2 Ni1 20.0(3) . . . . ?
O5 P2 O4 Ni1 -153.5(2) . . . 2_666 ?
O6 P2 O4 Ni1 -23.7(4) . . . 2_666 ?
C1 P2 O4 Ni1 89.6(3) . . . 2_666 ?
O4 P2 O6 Ni1 117.0(2) . . . . ?
O5 P2 O6 Ni1 -113.1(2) . . . . ?
C1 P2 O6 Ni1 -0.1(3) . . . . ?
Ni1 O7 C1 C2 178.9(3) . . . . ?
Ni1 O7 C1 P2 -56.3(3) . . . . ?
Ni1 O7 C1 P1 57.6(3) . . . . ?
O4 P2 C1 O7 -83.0(3) . . . . ?
O5 P2 C1 O7 155.6(3) . . . . ?
O6 P2 C1 O7 37.5(4) . . . . ?
O4 P2 C1 C2 38.3(4) . . . . ?
O5 P2 C1 C2 -83.2(4) . . . . ?
O6 P2 C1 C2 158.8(4) . . . . ?
O4 P2 C1 P1 167.5(2) . . . . ?
O5 P2 C1 P1 46.1(3) . . . . ?
O6 P2 C1 P1 -72.0(3) . . . . ?
O1 P1 C1 O7 76.9(3) . . . . ?
O2 P1 C1 O7 -52.0(3) . . . . ?
O3 P1 C1 O7 -168.3(3) . . . . ?
O1 P1 C1 C2 -40.6(5) . . . . ?
O2 P1 C1 C2 -169.5(4) . . . . ?
O3 P1 C1 C2 74.2(4) . . . . ?
O1 P1 C1 P2 -170.1(2) . . . . ?
O2 P1 C1 P2 61.1(3) . . . . ?
O3 P1 C1 P2 -55.2(3) . . . . ?
O7 C1 C2 N1 165.3(4) . . . . ?
P2 C1 C2 N1 45.1(6) . . . . ?
P1 C1 C2 N1 -81.2(5) . . . . ?
O7 C1 C2 C3 -50.0(6) . . . . ?
P2 C1 C2 C3 -170.3(4) . . . . ?
P1 C1 C2 C3 63.4(6) . . . . ?
O7 C1 C2 C4 21.3(7) . . . . ?
P2 C1 C2 C4 -99.0(5) . . . . ?
P1 C1 C2 C4 134.7(4) . . . . ?
N1 C2 C3 C4 -104.7(5) . . . . ?
C1 C2 C3 C4 111.1(5) . . . . ?
N1 C2 C4 C3 108.0(5) . . . . ?
C1 C2 C4 C3 -107.7(6) . . . . ?
C3 C2 N1 C21 120.6(5) . . . . ?
C4 C2 N1 C21 52.1(7) . . . . ?
C1 C2 N1 C21 -94.1(6) . . . . ?
C3 C2 N1 C51 -60.1(7) . . . . ?
C4 C2 N1 C51 -128.7(5) . . . . ?
C1 C2 N1 C51 85.1(6) . . . . ?
C41 N2 C21 N1 1.1(6) . . . . ?
C51 N1 C21 N2 -1.5(6) . . . . ?
C2 N1 C21 N2 177.9(4) . . . . ?
C21 N2 C41 C51 -0.2(6) . . . . ?
N2 C41 C51 N1 -0.7(6) . . . . ?
C21 N1 C51 C41 1.3(6) . . . . ?
C2 N1 C51 C41 -178.0(5) . . . . ?

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
O3 H3 O5 0.84 1.79 2.586(5) 157.2 .
O7 H7 O6 0.84 1.89 2.714(5) 165.5 2_666
C3 H3B O5 0.99 2.56 3.325(6) 133.8 1_565
C4 H4A O3 0.99 2.58 3.540(7) 164.1 1_455
N2 H2 O5 0.88 1.82 2.683(6) 165.7 2_667
C21 H21 O2W 0.95 2.44 3.185(7) 134.7 2_666
C41 H41 O1 0.95 2.56 3.468(6) 159.3 2_777
C41 H41 O3 0.95 2.48 3.064(6) 119.4 2_777
C51 H51 O2W 0.95 2.51 3.359(7) 148.4 2_776
O1W H1W O6 0.84 2.25 2.945(5) 139.8 2_766
O1W H2W O2 0.84 2.03 2.784(5) 149.0 2_766
O2W H3W O5 0.84 2.47 3.229(6) 150.1 2_766
O2W H4W O1 0.84 2.27 3.093(6) 164.6 2_776
O2W H4W O1W 0.84 2.53 3.058(6) 121.6 .

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_tr01022ab
_database_code_depnum_ccdc_archive 'CCDC 1940768'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H14 Co N2 O8 P2, (H2 O)'
_chemical_formula_sum            'C8 H16 Co N2 O9 P2'
_chemical_formula_weight         405.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   13.666(4)
_cell_length_b                   8.447(2)
_cell_length_c                   22.247(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.45(3)
_cell_angle_gamma                90
_cell_volume                     2560.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    3781
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.83

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.645
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Technologies, Xcalibur R, Ruby'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            9127
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         28.889
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3029
_reflns_number_gt                2510
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND ver. 3.2 (Brandenburg, Putz, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_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)+(0.0305P)²+4.7875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3029
_refine_ls_number_parameters     200
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_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 0.18022(2) 0.50127(3) 0.46508(2) 0.00500(9) Uani 1 1 d . . . . .
P1 P 0.22063(4) 0.33205(6) 0.58485(2) 0.00488(12) Uani 1 1 d . . . . .
P2 P 0.21424(4) 0.69087(6) 0.58797(2) 0.00450(12) Uani 1 1 d . . . . .
O1 O 0.28171(11) 0.18499(16) 0.58916(7) 0.0064(3) Uani 1 1 d . . . . .
O2 O 0.14419(11) 0.34719(17) 0.53206(6) 0.0072(3) Uani 1 1 d . . . . .
O3 O 0.17188(11) 0.34970(17) 0.64660(7) 0.0078(3) Uani 1 1 d D . . . .
H3 H 0.1573 0.4458 0.6498 0.012 Uiso 1 1 d DR U . . .
O4 O 0.27750(11) 0.83843(16) 0.59654(7) 0.0064(3) Uani 1 1 d . . . . .
O5 O 0.15488(11) 0.65737(17) 0.64172(6) 0.0068(3) Uani 1 1 d . . . . .
O6 O 0.15097(11) 0.69070(17) 0.52759(6) 0.0060(3) Uani 1 1 d . . . . .
O7 O 0.32186(11) 0.51842(16) 0.51834(6) 0.0056(3) Uani 1 1 d D . . . .
H7 H 0.3414 0.6093 0.5097 0.008 Uiso 1 1 d DR U . . .
N1 N 0.37150(14) 0.4812(2) 0.68503(8) 0.0065(4) Uani 1 1 d . . . . .
N2 N 0.34311(14) 0.3685(2) 0.76910(8) 0.0099(4) Uani 1 1 d D . . . .
H2N H 0.3394 0.2964 0.7974 0.012 Uiso 1 1 d DR U . . .
C1 C 0.29591(15) 0.5153(2) 0.58040(9) 0.0046(4) Uani 1 1 d . . . . .
C2 C 0.39297(15) 0.5057(2) 0.62167(9) 0.0053(4) Uani 1 1 d . . . . .
C3 C 0.46808(16) 0.3868(2) 0.59855(9) 0.0067(4) Uani 1 1 d . . . . .
H3A H 0.4978 0.3156 0.6303 0.008 Uiso 1 1 calc R U . . .
H3B H 0.4425 0.3258 0.5627 0.008 Uiso 1 1 calc R U . . .
C4 C 0.53489(17) 0.5265(2) 0.58356(10) 0.0092(4) Uani 1 1 d . . . . .
H4A H 0.6022 0.5192 0.6033 0.011 Uiso 1 1 calc R U . . .
H4B H 0.5364 0.5467 0.5398 0.011 Uiso 1 1 calc R U . . .
C5 C 0.46795(16) 0.6406(2) 0.61530(10) 0.0078(4) Uani 1 1 d . . . . .
H5A H 0.4423 0.7288 0.5894 0.009 Uiso 1 1 calc R U . . .
H5B H 0.4976 0.6808 0.6544 0.009 Uiso 1 1 calc R U . . .
C21 C 0.36921(16) 0.3424(2) 0.71406(9) 0.0075(4) Uani 1 1 d . . . . .
H21 H 0.3839 0.2420 0.6978 0.009 Uiso 1 1 calc R U . . .
C41 C 0.32739(17) 0.5289(3) 0.77633(10) 0.0113(5) Uani 1 1 d . . . . .
H41 H 0.3074 0.5797 0.8115 0.014 Uiso 1 1 calc R U . . .
C51 C 0.34585(16) 0.5994(3) 0.72409(10) 0.0095(4) Uani 1 1 d . . . . .
H51 H 0.3420 0.7096 0.7156 0.011 Uiso 1 1 calc R U . . .
O1W O 0.02742(12) 0.49640(17) 0.43132(7) 0.0102(3) Uani 1 1 d D . . . .
H1W H 0.0036 0.4058 0.4355 0.015 Uiso 1 1 d DR U . . .
H2W H -0.0091 0.5657 0.4449 0.015 Uiso 1 1 d DR U . . .
O2W O 0.07245(19) 0.5153(2) 0.30241(12) 0.0478(7) Uani 1 1 d D . . . .
H3W H 0.0353 0.5199 0.3307 0.072 Uiso 1 1 d DR U . . .
H4W H 0.1314 0.5109 0.3161 0.072 Uiso 1 1 d DR 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 O4 2.0419(15) 7_566 ?
Co1 O2 2.0666(15) . ?
Co1 O1 2.0734(15) 7_556 ?
Co1 O1W 2.1640(17) . ?
Co1 O6 2.1773(15) . ?
Co1 O7 2.1946(17) . ?
P1 O1 1.4955(15) . ?
P1 O2 1.5153(16) . ?
P1 O3 1.5798(16) . ?
P1 C1 1.866(2) . ?
P2 O4 1.5204(15) . ?
P2 O5 1.5226(16) . ?
P2 O6 1.5401(16) . ?
P2 C1 1.871(2) . ?
O1 Co1 2.0735(15) 7_556 ?
O3 H3 0.8401 . ?
O4 Co1 2.0419(15) 7_566 ?
O7 C1 1.452(2) . ?
O7 H7 0.8399 . ?
N1 C21 1.340(3) . ?
N1 C51 1.387(3) . ?
N1 C2 1.476(3) . ?
N2 C21 1.320(3) . ?
N2 C41 1.383(3) . ?
N2 H2N 0.8796 . ?
C1 C2 1.556(3) . ?
C2 C5 1.547(3) . ?
C2 C3 1.552(3) . ?
C3 C4 1.544(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.538(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C21 H21 0.9500 . ?
C41 C51 1.347(3) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
O1W H1W 0.8401 . ?
O1W H2W 0.8399 . ?
O2W H3W 0.8399 . ?
O2W H4W 0.8399 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O2 175.85(6) 7_566 . ?
O4 Co1 O1 90.90(6) 7_566 7_556 ?
O2 Co1 O1 91.51(6) . 7_556 ?
O4 Co1 O1W 95.47(6) 7_566 . ?
O2 Co1 O1W 87.75(6) . . ?
O1 Co1 O1W 93.59(6) 7_556 . ?
O4 Co1 O6 90.97(6) 7_566 . ?
O2 Co1 O6 86.35(6) . . ?
O1 Co1 O6 174.96(6) 7_556 . ?
O1W Co1 O6 90.89(6) . . ?
O4 Co1 O7 92.01(6) 7_566 . ?
O2 Co1 O7 84.36(6) . . ?
O1 Co1 O7 96.53(6) 7_556 . ?
O1W Co1 O7 167.32(6) . . ?
O6 Co1 O7 78.73(6) . . ?
O1 P1 O2 117.88(9) . . ?
O1 P1 O3 107.07(9) . . ?
O2 P1 O3 110.74(9) . . ?
O1 P1 C1 112.67(9) . . ?
O2 P1 C1 103.80(9) . . ?
O3 P1 C1 103.85(9) . . ?
O4 P2 O5 112.73(9) . . ?
O4 P2 O6 112.67(8) . . ?
O5 P2 O6 112.80(9) . . ?
O4 P2 C1 108.87(9) . . ?
O5 P2 C1 106.34(9) . . ?
O6 P2 C1 102.66(9) . . ?
P1 O1 Co1 139.19(9) . 7_556 ?
P1 O2 Co1 115.05(9) . . ?
P1 O3 H3 106.4 . . ?
P2 O4 Co1 130.34(9) . 7_566 ?
P2 O6 Co1 116.06(8) . . ?
C1 O7 Co1 104.00(12) . . ?
C1 O7 H7 109.8 . . ?
Co1 O7 H7 102.7 . . ?
C21 N1 C51 108.15(18) . . ?
C21 N1 C2 126.60(17) . . ?
C51 N1 C2 125.19(17) . . ?
C21 N2 C41 109.08(18) . . ?
C21 N2 H2N 125.6 . . ?
C41 N2 H2N 125.2 . . ?
O7 C1 C2 107.58(16) . . ?
O7 C1 P1 103.99(12) . . ?
C2 C1 P1 111.93(13) . . ?
O7 C1 P2 105.24(12) . . ?
C2 C1 P2 118.41(14) . . ?
P1 C1 P2 108.51(11) . . ?
N1 C2 C5 111.88(16) . . ?
N1 C2 C3 114.31(17) . . ?
C5 C2 C3 89.23(16) . . ?
N1 C2 C1 110.32(17) . . ?
C5 C2 C1 116.60(17) . . ?
C3 C2 C1 113.20(17) . . ?
C4 C3 C2 89.69(16) . . ?
C4 C3 H3A 113.7 . . ?
C2 C3 H3A 113.7 . . ?
C4 C3 H3B 113.7 . . ?
C2 C3 H3B 113.7 . . ?
H3A C3 H3B 110.9 . . ?
C5 C4 C3 89.84(16) . . ?
C5 C4 H4A 113.7 . . ?
C3 C4 H4A 113.7 . . ?
C5 C4 H4B 113.7 . . ?
C3 C4 H4B 113.7 . . ?
H4A C4 H4B 110.9 . . ?
C4 C5 C2 90.10(16) . . ?
C4 C5 H5A 113.6 . . ?
C2 C5 H5A 113.6 . . ?
C4 C5 H5B 113.6 . . ?
C2 C5 H5B 113.6 . . ?
H5A C5 H5B 110.9 . . ?
N2 C21 N1 108.60(19) . . ?
N2 C21 H21 125.7 . . ?
N1 C21 H21 125.7 . . ?
C51 C41 N2 106.96(19) . . ?
C51 C41 H41 126.5 . . ?
N2 C41 H41 126.5 . . ?
C41 C51 N1 107.19(19) . . ?
C41 C51 H51 126.4 . . ?
N1 C51 H51 126.4 . . ?
Co1 O1W H1W 110.5 . . ?
Co1 O1W H2W 116.5 . . ?
H1W O1W H2W 110.4 . . ?
H3W O2W H4W 110.5 . . ?

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
O2 P1 O1 Co1 17.20(18) . . . 7_556 ?
O3 P1 O1 Co1 142.75(13) . . . 7_556 ?
C1 P1 O1 Co1 -103.70(15) . . . 7_556 ?
O1 P1 O2 Co1 -105.08(10) . . . . ?
O3 P1 O2 Co1 131.18(9) . . . . ?
C1 P1 O2 Co1 20.30(11) . . . . ?
O5 P2 O4 Co1 -147.98(11) . . . 7_566 ?
O6 P2 O4 Co1 -18.91(15) . . . 7_566 ?
C1 P2 O4 Co1 94.27(12) . . . 7_566 ?
O4 P2 O6 Co1 117.47(9) . . . . ?
O5 P2 O6 Co1 -113.50(9) . . . . ?
C1 P2 O6 Co1 0.53(11) . . . . ?
Co1 O7 C1 C2 173.00(12) . . . . ?
Co1 O7 C1 P1 54.14(12) . . . . ?
Co1 O7 C1 P2 -59.87(12) . . . . ?
O1 P1 C1 O7 77.52(14) . . . . ?
O2 P1 C1 O7 -51.12(14) . . . . ?
O3 P1 C1 O7 -166.98(12) . . . . ?
O1 P1 C1 C2 -38.33(16) . . . . ?
O2 P1 C1 C2 -166.97(13) . . . . ?
O3 P1 C1 C2 77.18(15) . . . . ?
O1 P1 C1 P2 -170.83(9) . . . . ?
O2 P1 C1 P2 60.53(11) . . . . ?
O3 P1 C1 P2 -55.32(12) . . . . ?
O4 P2 C1 O7 -79.97(14) . . . . ?
O5 P2 C1 O7 158.32(12) . . . . ?
O6 P2 C1 O7 39.65(14) . . . . ?
O4 P2 C1 C2 40.25(17) . . . . ?
O5 P2 C1 C2 -81.46(16) . . . . ?
O6 P2 C1 C2 159.87(15) . . . . ?
O4 P2 C1 P1 169.22(9) . . . . ?
O5 P2 C1 P1 47.50(12) . . . . ?
O6 P2 C1 P1 -71.17(11) . . . . ?
C21 N1 C2 C5 -132.9(2) . . . . ?
C51 N1 C2 C5 50.1(3) . . . . ?
C21 N1 C2 C3 -33.4(3) . . . . ?
C51 N1 C2 C3 149.6(2) . . . . ?
C21 N1 C2 C1 95.5(2) . . . . ?
C51 N1 C2 C1 -81.5(2) . . . . ?
O7 C1 C2 N1 -172.66(15) . . . . ?
P1 C1 C2 N1 -59.03(18) . . . . ?
P2 C1 C2 N1 68.34(19) . . . . ?
O7 C1 C2 C5 58.3(2) . . . . ?
P1 C1 C2 C5 171.93(14) . . . . ?
P2 C1 C2 C5 -60.7(2) . . . . ?
O7 C1 C2 C3 -43.1(2) . . . . ?
P1 C1 C2 C3 70.49(19) . . . . ?
P2 C1 C2 C3 -162.14(14) . . . . ?
N1 C2 C3 C4 -121.77(18) . . . . ?
C5 C2 C3 C4 -8.01(16) . . . . ?
C1 C2 C3 C4 110.77(18) . . . . ?
C2 C3 C4 C5 8.05(16) . . . . ?
C3 C4 C5 C2 -8.08(16) . . . . ?
N1 C2 C5 C4 124.03(17) . . . . ?
C3 C2 C5 C4 8.04(16) . . . . ?
C1 C2 C5 C4 -107.68(19) . . . . ?
C41 N2 C21 N1 0.3(3) . . . . ?
C51 N1 C21 N2 0.2(2) . . . . ?
C2 N1 C21 N2 -177.22(19) . . . . ?
C21 N2 C41 C51 -0.7(3) . . . . ?
N2 C41 C51 N1 0.8(3) . . . . ?
C21 N1 C51 C41 -0.6(2) . . . . ?
C2 N1 C51 C41 176.9(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
O3 H3 O5 0.84 1.80 2.611(2) 162.9 .
O7 H7 O6 0.84 1.89 2.698(2) 161.3 7_566
N2 H2N O5 0.88 1.79 2.666(2) 173.5 4_546
C3 H3A O5 0.99 2.53 3.289(3) 133.8 3_545
C5 H5A O4 0.99 2.45 3.094(3) 122.2 .
C5 H5A O1W 0.99 2.41 3.239(3) 141.1 7_566
C21 H21 O2W 0.95 2.25 3.154(3) 157.7 7_556
C41 H41 O3 0.95 2.47 3.206(3) 134.0 4_556
O1W H1W O6 0.84 2.46 3.102(2) 133.5 5_566
O1W H2W O2 0.84 2.09 2.865(2) 153.4 5_566
O2W H3W O1W 0.84 2.26 2.984(3) 144.8 .
O2W H4W O4 0.84 2.56 3.173(3) 130.4 7_566

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.086


# start Validation Reply Form
_vrf_PLAT112_ALERT_2_B           
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       c/2         95 %Fit 
RESPONSE: Diffraction pattern of 2a shows some pseudosymmetry (pseudo c-lattice 
translation; strong and weak reflections alternating along the c* axis). 
That may suggest a twice shorter c-axis. However, the careful inspection 
of the reflection data, along with the examination of the crystal model 
confirms the correctness of the unit cell choice.
;

# end Validation Reply Form

