# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_CrTz
_database_code_depnum_ccdc_archive 'CCDC 1830937'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        CrTz
_chemical_formula_moiety         'C4 H10 Cr N6 O8 P2'
_chemical_formula_sum            'C4 H10 Cr N6 O8 P2'
_chemical_formula_weight         384.12
_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'
Cr Cr 0.3209 0.6236 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.303(3)
_cell_length_b                   8.7095(19)
_cell_length_c                   9.695(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.626(5)
_cell_angle_gamma                90
_cell_volume                     1291.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    213.15
_cell_measurement_theta_max      27.1454
_cell_measurement_theta_min      3.1448
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9795
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_min         3.392
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           40.0000
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2300
_reflns_number_total             2507
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+3.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N1-C1 = C1-N3 = N3-C2 = C2-N2 = N2-N1
 1.34 with sigma of 0.02
 N3A-C1 = C1-N1A = N1A-N2A = N2A-C2A = C2A-N3A
 1.34 with sigma of 0.02
 N4-C3 = C3-N6 = N6-C4 = C4-N5 = N5-N4
 1.34 with sigma of 0.02
 N6A-C3 = C3-N4A = N4A-N5A = N5A-C4A = C4A-N6A
 1.34 with sigma of 0.02
 N1-N3 = C1-C2 = N3-N2 = C2-N1 = N2-C1
 2.2 with sigma of 0.04
 N3A-N1A = C1-N2A = N1A-C2A = N2A-N3A = N2A-C1
 2.2 with sigma of 0.04
 N4-N6 = C3-C4 = N6-N5 = C4-N4 = N5-C3
 2.2 with sigma of 0.04
 N6A-N4A = C3-N5A = N4A-C4A = N5A-N6A = C4A-C3
 2.2 with sigma of 0.04
3. Restrained planarity
 N1, N3, N2, C1, C2
 with sigma of 0.01
 N1A, N3A, N2A, C1, C2A
 with sigma of 0.01
 N4, N6, N5, C3, C4
 with sigma of 0.01
 N4A, N6A, N5A, C3, C4A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3 \\sim C1 \\sim C2 \\sim N1A \\sim N2A \\sim N3A \\sim C2A
\\sim N4 \\sim N5 \\sim N6 \\sim C3 \\sim C4 \\sim N4A \\sim N5A \\sim N6A
\\sim C4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2A) \\sim Ueq,
Uanis(N3A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(N4A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H1B)=Sof(N3A)=Sof(C2A)=Sof(H2AA)=Sof(N2A)=Sof(H2AB)=Sof(N1A)=1-FVAR(1)
 Sof(N1)=Sof(C2)=Sof(H2A)=Sof(N3)=Sof(N2)=Sof(H2B)=Sof(H1A)=FVAR(1)
 Sof(H3B)=Sof(N4A)=Sof(N5A)=Sof(H5A)=Sof(C4A)=Sof(H4AA)=Sof(N6A)=1-FVAR(2)
 Sof(N4)=Sof(N6)=Sof(N5)=Sof(H5)=Sof(C4)=Sof(H4A)=Sof(H3A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2A), C4(H4A), C3(H3A), C3(H3B), N2(H2B), C1(H1A), C1(H1B),
 C2A(H2AA), N2A(H2AB), N5A(H5A), C4A(H4AA)
6.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O2(H2), O7(H7), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.74964(3) 0.49941(5) 0.28429(5) 0.01105(19) Uani 1 1 d . . . . .
P2 P 0.94517(5) 0.70070(9) 0.30219(8) 0.0131(2) Uani 1 1 d . . . . .
P1 P 0.55403(5) 0.30058(9) 0.29097(8) 0.0128(2) Uani 1 1 d . . . . .
O1 O 0.62609(15) 0.4142(3) 0.2760(2) 0.0189(5) Uani 1 1 d . . . . .
O5 O 0.87156(16) 0.5898(3) 0.2844(3) 0.0205(5) Uani 1 1 d . . . . .
O4 O 0.56394(16) 0.2028(3) 0.4267(2) 0.0174(5) Uani 1 1 d . . . . .
H4 H 0.555958 0.258726 0.494587 0.026 Uiso 1 1 calc GR . . . .
O2 O 0.46430(16) 0.3874(3) 0.2990(3) 0.0229(6) Uani 1 1 d . . . . .
H2 H 0.473384 0.480649 0.309464 0.034 Uiso 1 1 calc GR . . . .
O8 O 0.95303(16) 0.8153(3) 0.1862(2) 0.0198(5) Uani 1 1 d . . . . .
O7 O 0.93884(18) 0.7993(3) 0.4371(2) 0.0211(6) Uani 1 1 d . . . . .
H7 H 0.940158 0.741806 0.505382 0.032 Uiso 1 1 calc GR . . . .
O3 O 0.54405(18) 0.1851(3) 0.1751(2) 0.0235(6) Uani 1 1 d . . . . .
O6 O 1.03391(16) 0.6107(3) 0.3162(3) 0.0263(6) Uani 1 1 d . . . . .
H6 H 1.023863 0.517164 0.320539 0.039 Uiso 1 1 calc GR . . . .
N1 N 0.706(4) 0.651(5) 0.112(7) 0.017(3) Uani 0.08(3) 1 d D U P A 1
N4 N 0.7903(11) 0.3280(16) 0.4304(12) 0.0154(15) Uani 0.68(3) 1 d D U P A 1
N6 N 0.7956(10) 0.1691(14) 0.6125(13) 0.0168(15) Uani 0.68(3) 1 d D U P A 1
N5 N 0.8499(9) 0.2183(14) 0.4109(13) 0.0180(16) Uani 0.68(3) 1 d D U P A 1
H5 H 0.881875 0.209619 0.338588 0.022 Uiso 0.68(3) 1 calc R . P A 1
C2 C 0.627(4) 0.765(9) -0.049(8) 0.020(3) Uani 0.08(3) 1 d D U P A 1
H2A H 0.583151 0.785407 -0.115581 0.024 Uiso 0.08(3) 1 calc R . P A 1
N3 N 0.694(4) 0.859(6) -0.014(6) 0.021(3) Uani 0.08(3) 1 d D U P A 1
C4 C 0.8525(10) 0.1236(17) 0.5204(16) 0.0177(18) Uani 0.68(3) 1 d D U P A 1
H4A H 0.889346 0.037743 0.530176 0.021 Uiso 0.68(3) 1 calc R . P A 1
C3 C 0.7590(2) 0.2937(4) 0.5534(3) 0.0171(7) Uani 1 1 d D U . . .
H3A H 0.715094 0.351562 0.595080 0.021 Uiso 0.68(3) 1 calc R . P A 1
H3B H 0.714148 0.344435 0.599564 0.021 Uiso 0.32(3) 1 calc R . P A 2
N2 N 0.635(4) 0.637(8) 0.029(8) 0.019(3) Uani 0.08(3) 1 d D U P A 1
H2B H 0.599667 0.559183 0.025302 0.023 Uiso 0.08(3) 1 calc R . P A 1
C1 C 0.7427(2) 0.7888(4) 0.0851(3) 0.0180(7) Uani 1 1 d D U . . .
H1A H 0.793561 0.828707 0.128379 0.022 Uiso 0.08(3) 1 calc R . P A 1
H1B H 0.790924 0.836177 0.129743 0.022 Uiso 0.92(3) 1 calc R . P A 2
N3A N 0.7071(4) 0.6555(5) 0.1295(7) 0.0153(8) Uani 0.92(3) 1 d D U P A 2
C2A C 0.6423(4) 0.6295(8) 0.0390(8) 0.0190(10) Uani 0.92(3) 1 d D U P A 2
H2AA H 0.604307 0.544730 0.040504 0.023 Uiso 0.92(3) 1 calc R . P A 2
N2A N 0.6392(4) 0.7407(8) -0.0535(5) 0.0230(12) Uani 0.92(3) 1 d D U P A 2
H2AB H 0.601383 0.746329 -0.122137 0.028 Uiso 0.92(3) 1 calc R . P A 2
N1A N 0.7036(4) 0.8455(6) -0.0262(6) 0.0240(11) Uani 0.92(3) 1 d D U P A 2
N4A N 0.799(2) 0.165(3) 0.599(3) 0.017(3) Uani 0.32(3) 1 d D U P A 2
N5A N 0.8572(18) 0.131(3) 0.504(3) 0.016(2) Uani 0.32(3) 1 d D U P A 2
H5A H 0.892408 0.052705 0.507756 0.019 Uiso 0.32(3) 1 calc R . P A 2
C4A C 0.854(2) 0.237(4) 0.403(3) 0.016(2) Uani 0.32(3) 1 d D U P A 2
H4AA H 0.888534 0.238316 0.324998 0.019 Uiso 0.32(3) 1 calc R . P A 2
N6A N 0.792(2) 0.340(3) 0.433(3) 0.016(3) Uani 0.32(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.031(2) . ?
Cr1 O5 2.025(2) . ?
Cr1 N1 2.22(5) . ?
Cr1 N4 2.138(12) . ?
Cr1 N6 2.343(12) 4_565 ?
Cr1 N3A 2.114(5) . ?
Cr1 N1A 2.402(5) 4_576 ?
Cr1 N4A 2.44(2) 4_565 ?
Cr1 N6A 2.09(2) . ?
P2 O5 1.490(3) . ?
P2 O8 1.511(2) . ?
P2 O7 1.570(2) . ?
P2 O6 1.571(3) . ?
P1 O1 1.492(2) . ?
P1 O4 1.571(2) . ?
P1 O2 1.571(3) . ?
P1 O3 1.512(3) . ?
N1 N2 1.35(2) . ?
N1 C1 1.35(2) . ?
N4 N5 1.338(9) . ?
N4 C3 1.331(10) . ?
N6 C4 1.326(10) . ?
N6 C3 1.343(9) . ?
N5 C4 1.344(10) . ?
C2 N3 1.35(2) . ?
C2 N2 1.35(2) . ?
N3 C1 1.34(2) . ?
C3 N4A 1.342(17) . ?
C3 N6A 1.344(18) . ?
C1 N3A 1.358(5) . ?
C1 N1A 1.315(5) . ?
N3A C2A 1.324(5) . ?
C2A N2A 1.320(6) . ?
N2A N1A 1.365(5) . ?
N4A N5A 1.331(17) . ?
N5A C4A 1.345(17) . ?
C4A N6A 1.346(18) . ?

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 Cr1 N1 86.0(12) . . ?
O1 Cr1 N4 91.4(4) . . ?
O1 Cr1 N6 92.4(3) . 4_565 ?
O1 Cr1 N3A 86.51(14) . . ?
O1 Cr1 N1A 86.73(17) . 4_576 ?
O1 Cr1 N4A 93.5(6) . 4_565 ?
O1 Cr1 N6A 93.1(10) . . ?
O5 Cr1 O1 177.36(10) . . ?
O5 Cr1 N1 91.4(13) . . ?
O5 Cr1 N4 91.2(4) . . ?
O5 Cr1 N6 87.1(3) . 4_565 ?
O5 Cr1 N3A 90.91(14) . . ?
O5 Cr1 N1A 94.08(17) . 4_576 ?
O5 Cr1 N4A 85.8(6) . 4_565 ?
O5 Cr1 N6A 89.5(10) . . ?
N1 Cr1 N6 86(2) . 4_565 ?
N1 Cr1 N1A 99(2) . 4_576 ?
N1 Cr1 N4A 83(2) . 4_565 ?
N4 Cr1 N1 172.2(17) . . ?
N4 Cr1 N6 86.9(6) . 4_565 ?
N4 Cr1 N1A 88.4(4) . 4_576 ?
N4 Cr1 N4A 89.4(7) . 4_565 ?
N6 Cr1 N1A 175.2(4) 4_565 4_576 ?
N6 Cr1 N4A 2.7(9) 4_565 4_565 ?
N3A Cr1 N4A 87.1(8) . 4_565 ?
N1A Cr1 N4A 177.8(8) 4_576 4_565 ?
N6A Cr1 N3A 178.4(9) . . ?
N6A Cr1 N4A 91.5(13) . 4_565 ?
O5 P2 O8 114.71(14) . . ?
O5 P2 O7 112.76(15) . . ?
O5 P2 O6 109.58(14) . . ?
O8 P2 O7 105.46(14) . . ?
O8 P2 O6 107.89(15) . . ?
O7 P2 O6 105.96(15) . . ?
O1 P1 O4 112.75(14) . . ?
O1 P1 O2 109.58(14) . . ?
O1 P1 O3 115.36(15) . . ?
O2 P1 O4 106.43(14) . . ?
O3 P1 O4 105.51(14) . . ?
O3 P1 O2 106.65(15) . . ?
P1 O1 Cr1 158.22(16) . . ?
P2 O5 Cr1 160.98(17) . . ?
N2 N1 Cr1 128(3) . . ?
N2 N1 C1 107(2) . . ?
C1 N1 Cr1 124(3) . . ?
N5 N4 Cr1 126.2(7) . . ?
C3 N4 Cr1 130.1(9) . . ?
C3 N4 N5 103.3(8) . . ?
C4 N6 Cr1 120.6(8) . 4_566 ?
C4 N6 C3 103.2(8) . . ?
C3 N6 Cr1 132.8(9) . 4_566 ?
N4 N5 C4 109.4(8) . . ?
N2 C2 N3 108(2) . . ?
C1 N3 C2 107(2) . . ?
N6 C4 N5 110.1(9) . . ?
N4 C3 N6 114.0(8) . . ?
N4A C3 N6A 111.1(16) . . ?
C2 N2 N1 109(2) . . ?
N3 C1 N1 109(2) . . ?
N1A C1 N3A 113.8(4) . . ?
C1 N3A Cr1 131.0(4) . . ?
C2A N3A Cr1 124.7(4) . . ?
C2A N3A C1 103.7(4) . . ?
N2A C2A N3A 109.7(4) . . ?
C2A N2A N1A 110.3(3) . . ?
C1 N1A Cr1 134.6(4) . 4_575 ?
C1 N1A N2A 102.6(4) . . ?
C3 N4A Cr1 126.0(16) . 4_566 ?
N5A N4A C3 105.5(16) . . ?
N4A N5A C4A 109.5(17) . . ?
N5A C4A N6A 108.4(18) . . ?
C3 N6A Cr1 133(2) . . ?
C3 N6A C4A 105.5(17) . . ?
C4A N6A Cr1 120.0(16) . . ?

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

data_FeTz
_database_code_depnum_ccdc_archive 'CCDC 1830939'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        FeTz
_chemical_formula_moiety         'C2 H5 Fe0.5 N3 O4 P'
_chemical_formula_sum            'C2 H5 Fe0.50 N3 O4 P'
_chemical_formula_weight         193.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.603(2)
_cell_length_b                   9.609(3)
_cell_length_c                   15.328(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1267.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    213.15
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.1782
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9440
_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         27.474
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           40.0000
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1250
_reflns_number_total             1451
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.060
_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)+(0.0317P)²+2.4202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N1-C2 = C2-N3 = N3-C1 = C1-N2 = N2-N1
 1.34 with sigma of 0.02
 N3A-C2 = C2-N1A = N1A-N2A = N2A-C1A = C1A-N3A
 1.34 with sigma of 0.02
 N1-N3 = C2-C1 = N3-N2 = C1-N1 = N2-C2
 2.2 with sigma of 0.04
 N3A-N1A = C2-N2A = N1A-C1A = N2A-N3A = C1A-C2
 2.2 with sigma of 0.04
3. Restrained planarity
 N1, N3, N2, C2, C1
 with sigma of 0.01
 N3A, N1A, C1A, C2, N2A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim N3 \\sim N2 \\sim C2 \\sim C1 \\sim N3A \\sim N1A \\sim C1A \\sim C2
\\sim N2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N1A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H2B)=Sof(N1A)=Sof(N2A)=Sof(H2AB)=Sof(C1A)=Sof(H1A)=Sof(N3A)=1-FVAR(1)
 Sof(N3)=Sof(N1)=Sof(N2)=Sof(H2A)=Sof(C1)=Sof(H1)=Sof(H2AA)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), C1(H1), C2(H2AA), C2(H2B), N2A(H2AB), C1A(H1A)
6.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.70569(5) 0.250000 0.00883(15) Uani 1 2 d S T P . .
P002 P 0.29644(7) 0.70130(7) 0.44570(4) 0.01007(17) Uani 1 1 d . . . . .
O4 O 0.1779(2) 0.81732(19) 0.44912(13) 0.0162(4) Uani 1 1 d . . . . .
O1 O 0.4135(2) 0.7131(2) 0.37438(12) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.1992(2) 0.5638(2) 0.44015(14) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.258020 0.495854 0.445370 0.026 Uiso 1 1 calc GR . . . .
O3 O 0.3814(2) 0.6986(2) 0.53640(12) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.475719 0.685339 0.528801 0.031 Uiso 1 1 calc GR . . . .
N3 N 0.1599(9) 0.3708(9) 0.2095(6) 0.0106(11) Uani 0.77(2) 1 d D U . A 1
N1 N 0.3284(9) 0.5503(8) 0.2115(6) 0.0116(11) Uani 0.77(2) 1 d D U . A 1
N2 N 0.2172(8) 0.5717(8) 0.1509(5) 0.0125(11) Uani 0.77(2) 1 d D U . A 1
H2A H 0.211101 0.644336 0.117178 0.015 Uiso 0.77(2) 1 calc R . . A 1
C1 C 0.1177(11) 0.4647(11) 0.1503(7) 0.0139(13) Uani 0.77(2) 1 d D U . A 1
H1 H 0.030851 0.456951 0.113401 0.017 Uiso 0.77(2) 1 calc R . . A 1
C2 C 0.2887(3) 0.4275(3) 0.24508(16) 0.0130(5) Uani 1 1 d D U . . .
H2AA H 0.345545 0.384008 0.289777 0.016 Uiso 0.77(2) 1 calc R . . A 1
H2B H 0.336040 0.381358 0.292161 0.016 Uiso 0.23(2) 1 calc R . . A 2
N1A N 0.156(3) 0.386(3) 0.206(2) 0.011(3) Uani 0.23(2) 1 d D U . A 2
N2A N 0.130(3) 0.480(3) 0.1432(18) 0.010(2) Uani 0.23(2) 1 d D U . A 2
H2AB H 0.051424 0.478351 0.107394 0.013 Uiso 0.23(2) 1 calc R . . A 2
C1A C 0.243(3) 0.575(3) 0.144(2) 0.012(3) Uani 0.23(2) 1 d D U . A 2
H1A H 0.250222 0.651137 0.105494 0.015 Uiso 0.23(2) 1 calc R . . A 2
N3A N 0.344(3) 0.543(3) 0.208(2) 0.012(3) Uani 0.23(2) 1 d D U . A 2


_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
Fe01 O1 2.0479(19) . ?
Fe01 O1 2.0479(19) 3_655 ?
Fe01 N3 2.189(8) 6_666 ?
Fe01 N3 2.189(8) 8_665 ?
Fe01 N1 2.181(8) 3_655 ?
Fe01 N1 2.181(8) . ?
Fe01 N1A 2.29(2) 6_666 ?
Fe01 N1A 2.29(2) 8_665 ?
Fe01 N3A 2.16(3) 3_655 ?
Fe01 N3A 2.16(3) . ?
P002 O4 1.5119(19) . ?
P002 O1 1.4906(19) . ?
P002 O2 1.566(2) . ?
P002 O3 1.571(2) . ?
O2 H2 0.8300 . ?
O3 H3 0.8300 . ?
N3 C1 1.331(7) . ?
N3 C2 1.350(7) . ?
N1 N2 1.350(6) . ?
N1 C2 1.332(7) . ?
N2 H2A 0.8700 . ?
N2 C1 1.338(7) . ?
C1 H1 0.9400 . ?
C2 H2AA 0.9400 . ?
C2 H2B 0.9400 . ?
C2 N1A 1.346(18) . ?
C2 N3A 1.341(18) . ?
N1A N2A 1.342(18) . ?
N2A H2AB 0.8700 . ?
N2A C1A 1.334(18) . ?
C1A H1A 0.9400 . ?
C1A N3A 1.349(19) . ?

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 Fe01 O1 176.01(11) . 3_655 ?
O1 Fe01 N3 86.5(2) 3_655 8_665 ?
O1 Fe01 N3 90.6(2) . 8_665 ?
O1 Fe01 N3 90.6(2) 3_655 6_666 ?
O1 Fe01 N3 86.5(2) . 6_666 ?
O1 Fe01 N1 91.0(2) . 3_655 ?
O1 Fe01 N1 91.0(2) 3_655 . ?
O1 Fe01 N1 91.7(2) . . ?
O1 Fe01 N1 91.7(2) 3_655 3_655 ?
O1 Fe01 N1A 91.9(7) 3_655 6_666 ?
O1 Fe01 N1A 85.1(6) 3_655 8_665 ?
O1 Fe01 N1A 85.1(6) . 6_666 ?
O1 Fe01 N1A 91.9(6) . 8_665 ?
O1 Fe01 N3A 88.4(8) 3_655 . ?
O1 Fe01 N3A 94.5(9) 3_655 3_655 ?
O1 Fe01 N3A 88.4(8) . 3_655 ?
O1 Fe01 N3A 94.5(9) . . ?
N3 Fe01 N3 87.1(5) 6_666 8_665 ?
N3 Fe01 N1A 84.5(6) 6_666 8_665 ?
N3 Fe01 N1A 3.0(9) 6_666 6_666 ?
N3 Fe01 N1A 84.5(6) 8_665 6_666 ?
N3 Fe01 N1A 3.0(9) 8_665 8_665 ?
N1 Fe01 N3 89.7(4) 3_655 6_666 ?
N1 Fe01 N3 176.3(2) 3_655 8_665 ?
N1 Fe01 N3 176.3(2) . 6_666 ?
N1 Fe01 N3 89.7(4) . 8_665 ?
N1 Fe01 N1 93.6(4) 3_655 . ?
N1 Fe01 N1A 92.4(8) 3_655 6_666 ?
N1 Fe01 N1A 173.3(8) 3_655 8_665 ?
N1 Fe01 N1A 92.4(8) . 8_665 ?
N1 Fe01 N1A 173.3(8) . 6_666 ?
N3A Fe01 N3A 87.4(15) 3_655 . ?
O4 P002 O2 105.29(11) . . ?
O4 P002 O3 107.17(12) . . ?
O1 P002 O4 115.15(11) . . ?
O1 P002 O2 112.66(12) . . ?
O1 P002 O3 109.64(11) . . ?
O2 P002 O3 106.42(12) . . ?
P002 O1 Fe01 157.77(13) . . ?
P002 O2 H2 109.5 . . ?
P002 O3 H3 109.5 . . ?
C1 N3 Fe01 120.9(5) . 6_556 ?
C1 N3 C2 103.0(6) . . ?
C2 N3 Fe01 134.0(6) . 6_556 ?
N2 N1 Fe01 124.2(5) . . ?
C2 N1 Fe01 132.5(6) . . ?
C2 N1 N2 102.7(5) . . ?
N1 N2 H2A 125.0 . . ?
C1 N2 N1 109.9(5) . . ?
C1 N2 H2A 125.0 . . ?
N3 C1 N2 110.0(6) . . ?
N3 C1 H1 125.0 . . ?
N2 C1 H1 125.0 . . ?
N3 C2 H2AA 122.8 . . ?
N1 C2 N3 114.4(5) . . ?
N1 C2 H2AA 122.8 . . ?
N1A C2 H2B 124.4 . . ?
N3A C2 H2B 124.4 . . ?
N3A C2 N1A 111.2(16) . . ?
C2 N1A Fe01 126.3(17) . 6_556 ?
N2A N1A C2 105.1(17) . . ?
N1A N2A H2AB 125.2 . . ?
C1A N2A N1A 109.6(18) . . ?
C1A N2A H2AB 125.2 . . ?
N2A C1A H1A 125.6 . . ?
N2A C1A N3A 108.7(18) . . ?
N3A C1A H1A 125.6 . . ?
C2 N3A Fe01 134(2) . . ?
C2 N3A C1A 105.4(17) . . ?
C1A N3A Fe01 117.4(16) . . ?

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

data_MnTz
_database_code_depnum_ccdc_archive 'CCDC 1830938'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        MnTz
_chemical_formula_moiety         'C2 H5 Mn0.5 N3 O4 P'
_chemical_formula_sum            'C2 H5 Mn0.50 N3 O4 P'
_chemical_formula_weight         193.53
_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'
Mn Mn 0.3368 0.7283 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.708(2)
_cell_length_b                   9.681(3)
_cell_length_c                   15.573(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1312.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.1465
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9788
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         3.147
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           40.0000
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1327
_reflns_number_total             1497
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.074
_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)+(0.0435P)²+0.7837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N1-C1 = C1-N3 = N3-C2 = C2-N2 = N2-N1
 1.34 with sigma of 0.02
 N3A-C1 = C1-N1A = N1A-N2A = N2A-C2A = C2A-N3A
 1.34 with sigma of 0.02
 N1-N3 = C1-C2 = N3-N2 = C2-N1 = N2-C1
 2.2 with sigma of 0.04
 N3A-N1A = C1-N2A = N1A-C2A = N2A-N3A = C2A-C1
 2.2 with sigma of 0.04
3. Restrained planarity
 N1, N3, N2, C1, C2
 with sigma of 0.01
 N3A, N1A, C2A, C1, N2A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim N3 \\sim N2 \\sim C1 \\sim C2 \\sim N3A \\sim N1A \\sim C2A \\sim C1
\\sim N2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N1A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H1B)=Sof(N1A)=Sof(N2A)=Sof(H2AA)=Sof(C2A)=Sof(H2AB)=Sof(N3A)=1-FVAR(1)
 Sof(N1)=Sof(N3)=Sof(C2)=Sof(H2A)=Sof(N2)=Sof(H2B)=Sof(H1A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), N2(H2B), C1(H1A), C1(H1B), N2A(H2AA), C2A(H2AB)
6.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.21274(4) 0.250000 0.00952(14) Uani 1 2 d S T P . .
P1 P 0.29832(6) 0.20508(5) 0.44820(3) 0.01137(15) Uani 1 1 d . . . . .
O2 O 0.19938(17) 0.07022(15) 0.44204(10) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.256531 0.000909 0.447663 0.027 Uiso 1 1 calc GR . . . .
O1 O 0.40969(18) 0.21884(16) 0.37641(10) 0.0192(3) Uani 1 1 d . . . . .
O4 O 0.38667(19) 0.19634(19) 0.53593(10) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.480617 0.183794 0.526524 0.038 Uiso 1 1 calc GR . . . .
O3 O 0.18335(18) 0.32170(16) 0.45610(12) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.669(3) 0.370(3) 0.2937(18) 0.015(3) Uani 0.194(19) 1 d D U . A 1
N3 N 0.812(3) 0.560(2) 0.2877(18) 0.014(3) Uani 0.194(19) 1 d D U . A 1
C2 C 0.706(3) 0.576(3) 0.3508(18) 0.014(3) Uani 0.194(19) 1 d D U . A 1
H2A H 0.693607 0.654321 0.386650 0.017 Uiso 0.194(19) 1 calc R . . A 1
N2 N 0.621(3) 0.460(3) 0.3531(18) 0.016(2) Uani 0.194(19) 1 d D U . A 1
H2B H 0.544387 0.444996 0.388808 0.020 Uiso 0.194(19) 1 calc R . . A 1
C1 C 0.7853(2) 0.4345(2) 0.25518(13) 0.0156(4) Uani 1 1 d D U . . .
H1A H 0.842977 0.395420 0.209455 0.019 Uiso 0.194(19) 1 calc R . . A 1
H1B H 0.832464 0.393677 0.206378 0.019 Uiso 0.806(19) 1 calc R . . A 2
N1A N 0.8376(7) 0.5480(5) 0.2922(4) 0.0140(9) Uani 0.806(19) 1 d D U . A 2
N2A N 0.7360(7) 0.5676(6) 0.3573(4) 0.0186(10) Uani 0.806(19) 1 d D U . A 2
H2AA H 0.739431 0.636325 0.394158 0.022 Uiso 0.806(19) 1 calc R . . A 2
C2A C 0.6324(9) 0.4698(9) 0.3573(5) 0.0182(11) Uani 0.806(19) 1 d D U . A 2
H2AB H 0.550443 0.462461 0.397284 0.022 Uiso 0.806(19) 1 calc R . . A 2
N3A N 0.6585(6) 0.3819(6) 0.2931(5) 0.0136(8) Uani 0.806(19) 1 d D U . A 2


_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
Mn1 O1 2.1207(16) . ?
Mn1 O1 2.1207(16) 3_655 ?
Mn1 N1 2.22(2) . ?
Mn1 N1 2.22(2) 3_655 ?
Mn1 N3 2.28(2) 8_755 ?
Mn1 N3 2.28(2) 6_556 ?
Mn1 N1A 2.231(5) 8_755 ?
Mn1 N1A 2.231(5) 6_556 ?
Mn1 N3A 2.245(6) 3_655 ?
Mn1 N3A 2.245(6) . ?
P1 O2 1.5671(15) . ?
P1 O1 1.4861(16) . ?
P1 O4 1.5702(17) . ?
P1 O3 1.5140(16) . ?
N1 N2 1.336(19) . ?
N1 C1 1.332(18) . ?
N3 C2 1.359(18) . ?
N3 C1 1.336(17) . ?
C2 N2 1.344(18) . ?
C1 N1A 1.322(5) . ?
C1 N3A 1.352(5) . ?
N1A N2A 1.357(5) . ?
N2A C2A 1.308(6) . ?
C2A N3A 1.332(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
O1 Mn1 O1 176.80(8) . 3_655 ?
O1 Mn1 N1 91.1(7) 3_655 . ?
O1 Mn1 N1 86.7(7) . . ?
O1 Mn1 N1 86.7(7) 3_655 3_655 ?
O1 Mn1 N1 91.1(7) . 3_655 ?
O1 Mn1 N3 92.6(7) 3_655 6_556 ?
O1 Mn1 N3 92.6(7) . 8_755 ?
O1 Mn1 N3 89.5(7) . 6_556 ?
O1 Mn1 N3 89.5(7) 3_655 8_755 ?
O1 Mn1 N1A 88.93(16) 3_655 6_556 ?
O1 Mn1 N1A 93.36(16) . 6_556 ?
O1 Mn1 N1A 93.36(16) 3_655 8_755 ?
O1 Mn1 N1A 88.93(16) . 8_755 ?
O1 Mn1 N3A 85.99(17) 3_655 3_655 ?
O1 Mn1 N3A 91.68(17) . 3_655 ?
O1 Mn1 N3A 91.68(17) 3_655 . ?
O1 Mn1 N3A 85.99(17) . . ?
N1 Mn1 N1 93.6(15) 3_655 . ?
N1 Mn1 N3 83.8(10) . 8_755 ?
N1 Mn1 N3 175.3(9) . 6_556 ?
N1 Mn1 N3 83.8(11) 3_655 6_556 ?
N1 Mn1 N3 175.3(9) 3_655 8_755 ?
N1 Mn1 N1A 177.6(8) 3_655 8_755 ?
N1 Mn1 N1A 88.9(7) . 8_755 ?
N1 Mn1 N1A 177.6(8) . 6_556 ?
N1 Mn1 N1A 88.9(7) 3_655 6_556 ?
N1 Mn1 N3A 89.9(6) . 3_655 ?
N1 Mn1 N3A 3.7(9) 3_655 3_655 ?
N3 Mn1 N3 99.1(11) 6_556 8_755 ?
N1A Mn1 N3A 92.5(3) 8_755 . ?
N1A Mn1 N3A 178.60(18) 8_755 3_655 ?
N1A Mn1 N3A 178.60(17) 6_556 . ?
N1A Mn1 N3A 92.5(3) 6_556 3_655 ?
N3A Mn1 N3A 86.3(3) 3_655 . ?
O2 P1 O4 106.13(9) . . ?
O1 P1 O2 112.80(9) . . ?
O1 P1 O4 109.85(9) . . ?
O1 P1 O3 115.20(9) . . ?
O3 P1 O2 105.23(9) . . ?
O3 P1 O4 107.07(10) . . ?
P1 O1 Mn1 159.70(11) . . ?
N2 N1 Mn1 116.7(16) . . ?
C1 N1 Mn1 133.3(19) . . ?
C1 N1 N2 104.2(17) . . ?
C2 N3 Mn1 126.9(16) . 6_666 ?
C1 N3 Mn1 128.1(16) . 6_666 ?
C1 N3 C2 104.9(16) . . ?
N2 C2 N3 107.4(18) . . ?
N1 N2 C2 110.6(19) . . ?
N1 C1 N3 112.8(16) . . ?
N1A C1 N3A 113.8(4) . . ?
C1 N1A Mn1 133.1(4) . 6_666 ?
C1 N1A N2A 102.5(4) . . ?
C2A N2A N1A 110.4(4) . . ?
N2A C2A N3A 110.1(5) . . ?
C1 N3A Mn1 130.3(5) . . ?
C2A N3A Mn1 125.8(5) . . ?
C2A N3A C1 103.1(5) . . ?

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

data_CoTz
_database_code_depnum_ccdc_archive 'CCDC 1830940'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        CoTz
_chemical_formula_moiety         'C2 H5 Co0.5 N3 O4 P'
_chemical_formula_sum            'C2 H5 Co0.50 N3 O4 P'
_chemical_formula_weight         195.52
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.477(3)
_cell_length_b                   9.531(3)
_cell_length_c                   15.479(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1250.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      3.2162
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8989
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.216
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           40.0000
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1359
_reflns_number_total             1421
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.9725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N1-C1 = C1-N3 = N3-C2 = C2-N2 = N2-N1
 1.34 with sigma of 0.02
 N3A-C1 = C1-N1A = N1A-N2A = N2A-C2A = C2A-N3A
 1.34 with sigma of 0.02
 N1-N3 = C1-C2 = N3-N2 = C2-N1 = N2-C1
 2.2 with sigma of 0.04
 N3A-N1A = C1-N2A = N1A-C2A = N2A-N3A = C2A-C1
 2.2 with sigma of 0.04
3. Restrained planarity
 N1, N3, N2, C1, C2
 with sigma of 0.01
 N3A, N1A, C2A, C1, N2A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim N3 \\sim N2 \\sim C1 \\sim C2 \\sim N3A \\sim N1A \\sim C2A \\sim C1
\\sim N2A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N1A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(H1B)=Sof(N1A)=Sof(N2A)=Sof(H2AA)=Sof(C2A)=Sof(H2AB)=Sof(N3A)=1-FVAR(1)
 Sof(N3)=Sof(N1)=Sof(N2)=Sof(H2)=Sof(C2)=Sof(H2A)=Sof(H1A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C1(H1A), C1(H1B), N2A(H2AA), C2A(H2AB)
6.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.70899(3) 0.250000 0.00928(11) Uani 1 2 d S T P . .
P1 P 0.70135(5) 0.70228(4) 0.44519(3) 0.01141(13) Uani 1 1 d . . . . .
O2 O 0.81846(16) 0.82210(13) 0.44945(9) 0.0219(3) Uani 1 1 d . . . . .
O1 O 0.58098(15) 0.71490(13) 0.37540(8) 0.0193(3) Uani 1 1 d . . . . .
O4 O 0.80488(15) 0.56724(13) 0.43770(9) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.748027 0.496808 0.442686 0.031 Uiso 1 1 calc GR . . . .
O3 O 0.61781(16) 0.69403(17) 0.53537(9) 0.0277(3) Uani 1 1 d . . . . .
H3 H 0.522249 0.678837 0.528358 0.041 Uiso 1 1 calc GR . . . .
N3 N 0.1598(7) 0.3761(7) 0.2868(3) 0.0136(3) Uani 0.676(14) 1 d D U . A 1
N1 N 0.3298(6) 0.5553(5) 0.2856(3) 0.0131(3) Uani 0.676(14) 1 d D U . A 1
N2 N 0.2203(4) 0.5754(4) 0.3474(2) 0.0134(3) Uani 0.676(14) 1 d D U . A 1
H2 H 0.216652 0.647241 0.382057 0.016 Uiso 0.676(14) 1 calc R . . A 1
C2 C 0.1188(5) 0.4695(5) 0.3477(3) 0.0138(3) Uani 0.676(14) 1 d D U . A 1
H2A H 0.031475 0.461150 0.384753 0.017 Uiso 0.676(14) 1 calc R . . A 1
C1 C 0.2879(2) 0.43242(17) 0.25097(10) 0.0139(3) Uani 1 1 d D U . . .
H1A H 0.343612 0.389689 0.205536 0.017 Uiso 0.676(14) 1 calc R . . A 1
H1B H 0.333270 0.394192 0.200810 0.017 Uiso 0.324(14) 1 calc R . . A 2
N1A N 0.1605(14) 0.3751(13) 0.2924(7) 0.0137(3) Uani 0.324(14) 1 d D U . A 2
N2A N 0.1367(8) 0.4602(8) 0.3578(5) 0.0136(3) Uani 0.324(14) 1 d D U . A 2
H2AA H 0.062289 0.450488 0.396056 0.016 Uiso 0.324(14) 1 calc R . . A 2
C2A C 0.2426(10) 0.5633(9) 0.3574(6) 0.0132(3) Uani 0.324(14) 1 d D U . A 2
H2AB H 0.248594 0.635992 0.398318 0.016 Uiso 0.324(14) 1 calc R . . A 2
N3A N 0.3400(12) 0.5473(11) 0.2892(7) 0.0133(3) Uani 0.324(14) 1 d D U . A 2


_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 2.0597(14) 3_655 ?
Co1 O1 2.0597(14) . ?
Co1 N3 2.167(7) 6_666 ?
Co1 N3 2.167(7) 8_665 ?
Co1 N1 2.129(6) . ?
Co1 N1 2.129(6) 3_655 ?
Co1 N3A 2.141(12) . ?
Co1 N3A 2.141(12) 3_655 ?
P1 O2 1.5146(14) . ?
P1 O1 1.4908(13) . ?
P1 O4 1.5621(13) . ?
P1 O3 1.5673(15) . ?
O4 H4 0.8300 . ?
O3 H3 0.8300 . ?
N3 C2 1.342(6) . ?
N3 C1 1.332(7) . ?
N1 N2 1.347(6) . ?
N1 C1 1.336(6) . ?
N2 H2 0.8700 . ?
N2 C2 1.327(5) . ?
C2 H2A 0.9400 . ?
C1 H1A 0.9400 . ?
C1 H1B 0.9400 . ?
C1 N1A 1.370(13) . ?
C1 N3A 1.321(12) . ?
N1A N2A 1.313(13) . ?
N2A H2AA 0.8700 . ?
N2A C2A 1.331(10) . ?
C2A H2AB 0.9400 . ?
C2A N3A 1.348(12) . ?

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 O1 176.87(7) 3_655 . ?
O1 Co1 N3 86.58(16) . 8_665 ?
O1 Co1 N3 91.11(15) . 6_666 ?
O1 Co1 N3 91.11(15) 3_655 8_665 ?
O1 Co1 N3 86.58(16) 3_655 6_666 ?
O1 Co1 N1 92.11(12) 3_655 . ?
O1 Co1 N1 92.11(12) . 3_655 ?
O1 Co1 N1 90.05(12) 3_655 3_655 ?
O1 Co1 N1 90.05(12) . . ?
O1 Co1 N3A 87.9(3) 3_655 3_655 ?
O1 Co1 N3A 87.9(3) . . ?
O1 Co1 N3A 94.4(3) 3_655 . ?
O1 Co1 N3A 94.4(3) . 3_655 ?
N3 Co1 N3 85.4(2) 6_666 8_665 ?
N1 Co1 N3 175.96(16) . 6_666 ?
N1 Co1 N3 90.80(18) 3_655 6_666 ?
N1 Co1 N3 175.96(16) 3_655 8_665 ?
N1 Co1 N3 90.80(18) . 8_665 ?
N1 Co1 N1 93.0(3) . 3_655 ?
N1 Co1 N3A 3.4(3) 3_655 3_655 ?
N1 Co1 N3A 90.43(19) . 3_655 ?
N3A Co1 N3A 87.9(6) 3_655 . ?
O2 P1 O4 104.85(8) . . ?
O2 P1 O3 107.17(8) . . ?
O1 P1 O2 114.79(8) . . ?
O1 P1 O4 113.41(8) . . ?
O1 P1 O3 109.89(8) . . ?
O4 P1 O3 106.17(8) . . ?
P1 O1 Co1 155.34(9) . . ?
P1 O4 H4 109.5 . . ?
P1 O3 H3 109.5 . . ?
C2 N3 Co1 120.7(4) . 6_556 ?
C1 N3 Co1 134.1(4) . 6_556 ?
C1 N3 C2 103.6(5) . . ?
N2 N1 Co1 123.5(3) . . ?
C1 N1 Co1 132.8(4) . . ?
C1 N1 N2 103.1(4) . . ?
N1 N2 H2 125.1 . . ?
C2 N2 N1 109.9(4) . . ?
C2 N2 H2 125.1 . . ?
N3 C2 H2A 125.2 . . ?
N2 C2 N3 109.6(4) . . ?
N2 C2 H2A 125.2 . . ?
N3 C1 N1 113.8(4) . . ?
N3 C1 H1A 123.1 . . ?
N1 C1 H1A 123.1 . . ?
N1A C1 H1B 123.7 . . ?
N3A C1 H1B 123.7 . . ?
N3A C1 N1A 112.6(8) . . ?
C1 N1A Co1 129.7(8) . 6_556 ?
N2A N1A C1 103.6(10) . . ?
N1A N2A H2AA 124.8 . . ?
N1A N2A C2A 110.4(8) . . ?
C2A N2A H2AA 124.8 . . ?
N2A C2A H2AB 125.3 . . ?
N2A C2A N3A 109.5(8) . . ?
N3A C2A H2AB 125.3 . . ?
C1 N3A Co1 132.9(8) . . ?
C1 N3A C2A 103.9(8) . . ?
C2A N3A Co1 121.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
