# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_MnC3H8NO7P_publ
_database_code_depnum_ccdc_archive 'CCDC 1563742'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_pd_block_id                     2017-07-20T16:44|MnC3H8NO7P|A.Cabeza|Discover

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2017-07-20T16:44

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     92
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_number_restraints     22
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C3 Mn N O7 P'

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 Mn N O7 P'
_chemical_compound_source        ? # for minerals and
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?

_diffrn_ambient_temperature      298
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from F:/temp/Estructura_Mn_vv127/Mn-VV127_best1.cif'
_cell_length_a                   5.60643(11)
_cell_length_b                   12.43890(22)
_cell_length_c                   5.37101(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.7562(10)
_cell_angle_gamma                90.0
_cell_volume                     360.489(15)

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn Mn1 0.45615(26) 1.05502(21) 0.9676 1.0 Uiso 0.0143(6) 2
P P1 0.0680(5) 1.00456(26) 0.3796(6) 1.0 Uiso 0.0173(10) 2
O O1 0.2904(9) 1.0041(5) 1.2651(11) 1.0 Uiso 0.0106(7) 2
O O2 0.1199(9) 1.0553(5) 0.6474(9) 1.0 Uiso 0.0106(7) 2
O O3 -0.1625(8) 1.0590(4) 0.2047(10) 1.0 Uiso 0.0106(7) 2
O O4 0.0096(12) 0.87717(34) 0.4077(11) 1.0 Uiso 0.0106(7) 2
O O5 -0.3705(11) 0.7151(4) 0.9144(13) 1.0 Uiso 0.0106(7) 2
O O6 -0.5054(13) 0.8796(4) 0.8764(13) 1.0 Uiso 0.0106(7) 2
C C1 -0.1890(13) 0.8324(6) 0.5032(13) 1.0 Uiso 0.0106(7) 2
C C2 -0.1196(13) 0.8490(6) 0.7931(13) 1.0 Uiso 0.0106(7) 2
C C3 -0.3421(13) 0.8127(5) 0.8872(17) 1.0 Uiso 0.0106(7) 2
N N1 0.0934(12) 0.7781(6) 0.9251(12) 1.0 Uiso 0.0106(7) 2
O Ow 0.6542(10) 1.1217(4) 0.6645(12) 1.0 Uiso 0.0106(7) 2
_chemical_formula_weight         247.95
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 3.3721(31) . 1_555 N
Mn1 P1 3.5556(31) . 1_556 N
Mn1 P1 3.5965(31) . 1_656 N
Mn1 O1 2.151(5) . 1_555 N
Mn1 O2 2.180(5) . 1_555 N
Mn1 O3 2.172(5) . 1_656 N
Mn1 O5 2.182(6) . 2_557 N
Mn1 O6 2.259(5) . 1_655 N
Mn1 C3 3.289(7) . 1_655 N
Mn1 C3 3.400(7) . 2_557 N
Mn1 Ow 2.356(7) . 1_555 N
P1 Mn1 3.5965(31) . 1_454 N
P1 Mn1 3.5556(31) . 1_554 N
P1 Mn1 3.3721(31) . 1_555 N
P1 O1 1.533(4) . 1_554 N
P1 O2 1.525(4) . 1_555 N
P1 O3 1.534(4) . 1_555 N
P1 O4 1.633(4) . 1_555 N
P1 O6 3.433(7) . 1_655 N
P1 C1 2.761(6) . 1_555 N
P1 C2 3.324(7) . 1_555 N
P1 Ow 3.432(7) . 1_455 N
P1 Ow 3.540(6) . 1_555 N
O1 Mn1 2.151(5) . 1_555 N
O1 P1 1.533(4) . 1_556 N
O1 O2 2.569(5) . 1_556 N
O1 O3 2.563(6) . 1_556 N
O1 O4 2.492(6) . 1_556 N
O1 O5 2.873(8) . 2_557 N
O1 O6 3.060(8) . 1_655 N
O1 Ow 2.920(7) . 1_556 N
O2 Mn1 2.180(5) . 1_555 N
O2 P1 1.525(4) . 1_555 N
O2 O1 2.569(5) . 1_554 N
O2 O3 2.474(5) . 1_555 N
O2 O4 2.553(7) . 1_555 N
O2 O5 3.109(7) . 2_557 N
O2 O6 3.049(9) . 1_655 N
O2 C2 3.093(9) . 1_555 N
O2 Ow 2.764(7) . 1_455 N
O2 Ow 3.085(8) . 1_555 N
O3 Mn1 2.172(5) . 1_454 N
O3 P1 1.534(4) . 1_555 N
O3 O1 2.563(6) . 1_554 N
O3 O2 2.474(5) . 1_555 N
O3 O4 2.582(7) . 1_555 N
O3 O5 3.182(8) . 2_456 N
O3 O6 3.153(8) . 1_554 N
O3 N1 2.865(9) . 2_556 N
O3 Ow 2.909(7) . 1_454 N
O3 Ow 3.024(9) . 1_455 N
O4 P1 1.633(4) . 1_555 N
O4 O1 2.492(6) . 1_554 N
O4 O2 2.553(7) . 1_555 N
O4 O3 2.582(7) . 1_555 N
O4 O6 3.165(9) . 1_655 N
O4 C1 1.457(4) . 1_555 N
O4 C2 2.397(7) . 1_555 N
O4 C3 3.058(11) . 1_554 N
O4 N1 3.020(8) . 1_554 N
O4 N1 2.958(9) . 1_555 N
O5 Mn1 2.182(6) . 2_547 N
O5 O1 2.873(8) . 2_547 N
O5 O2 3.109(7) . 2_547 N
O5 O3 3.182(8) . 2_446 N
O5 O6 2.173(6) . 1_555 N
O5 C1 3.044(9) . 1_555 N
O5 C2 2.383(9) . 1_555 N
O5 C3 1.238(5) . 1_555 N
O5 N1 3.122(8) . 1_455 N
O5 N1 2.702(9) . 1_555 N
O6 Mn1 2.259(5) . 1_455 N
O6 P1 3.433(7) . 1_455 N
O6 O1 3.060(8) . 1_455 N
O6 O2 3.049(9) . 1_455 N
O6 O3 3.153(8) . 1_556 N
O6 O4 3.165(9) . 1_455 N
O6 O5 2.173(6) . 1_555 N
O6 C1 3.072(10) . 1_555 N
O6 C2 2.356(9) . 1_555 N
O6 C3 1.228(5) . 1_555 N
O6 N1 2.653(8) . 1_455 N
C1 P1 2.761(6) . 1_555 N
C1 O4 1.457(4) . 1_555 N
C1 O5 3.044(9) . 1_555 N
C1 O6 3.072(10) . 1_555 N
C1 C2 1.513(5) . 1_555 N
C1 C3 3.194(10) . 1_554 N
C1 C3 2.452(8) . 1_555 N
C1 N1 2.480(8) . 1_555 N
C2 P1 3.324(7) . 1_555 N
C2 O2 3.093(9) . 1_555 N
C2 O4 2.397(7) . 1_555 N
C2 O5 2.383(9) . 1_555 N
C2 O6 2.356(9) . 1_555 N
C2 C1 1.513(5) . 1_555 N
C2 C3 1.536(5) . 1_555 N
C2 N1 1.498(5) . 1_555 N
C3 Mn1 3.289(7) . 1_455 N
C3 Mn1 3.400(7) . 2_547 N
C3 O4 3.058(11) . 1_556 N
C3 O5 1.238(5) . 1_555 N
C3 O6 1.228(5) . 1_555 N
C3 C1 2.452(8) . 1_555 N
C3 C1 3.194(10) . 1_556 N
C3 C2 1.536(5) . 1_555 N
C3 N1 2.433(7) . 1_555 N
N1 O3 2.865(9) . 2_546 N
N1 O4 2.958(9) . 1_555 N
N1 O4 3.020(8) . 1_556 N
N1 O5 2.702(9) . 1_555 N
N1 O5 3.122(8) . 1_655 N
N1 O6 2.653(8) . 1_655 N
N1 C1 2.480(8) . 1_555 N
N1 C2 1.498(5) . 1_555 N
N1 C3 2.433(7) . 1_555 N
N1 Ow 2.992(8) . 2_647 N
Ow Mn1 2.356(7) . 1_555 N
Ow P1 3.540(6) . 1_555 N
Ow P1 3.432(7) . 1_655 N
Ow O1 2.920(7) . 1_554 N
Ow O2 3.085(8) . 1_555 N
Ow O2 2.764(7) . 1_655 N
Ow O3 3.024(9) . 1_655 N
Ow O3 2.909(7) . 1_656 N
Ow N1 2.992(8) . 2_657 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P1 101.63(8) 1_555 . 1_556 N
P1 Mn1 P1 143.99(10) 1_555 . 1_656 N
P1 Mn1 O1 109.99(19) 1_555 . 1_555 N
P1 Mn1 O2 20.18(13) 1_555 . 1_555 N
P1 Mn1 O3 146.68(14) 1_555 . 1_656 N
P1 Mn1 O5 107.75(18) 1_555 . 2_557 N
P1 Mn1 O6 72.09(18) 1_555 . 1_655 N
P1 Mn1 C3 82.18(16) 1_555 . 1_655 N
P1 Mn1 C3 106.05(16) 1_555 . 2_557 N
P1 Mn1 Ow 73.97(14) 1_555 . 1_555 N
P1 Mn1 P1 103.23(8) 1_556 . 1_656 N
P1 Mn1 O1 12.72(16) 1_556 . 1_555 N
P1 Mn1 O2 86.95(14) 1_556 . 1_555 N
P1 Mn1 O3 108.10(15) 1_556 . 1_656 N
P1 Mn1 O5 76.12(16) 1_556 . 2_557 N
P1 Mn1 O6 94.30(20) 1_556 . 1_655 N
P1 Mn1 C3 102.14(12) 1_556 . 1_655 N
P1 Mn1 C3 80.71(13) 1_556 . 2_557 N
P1 Mn1 Ow 167.15(17) 1_556 . 1_555 N
P1 Mn1 O1 91.36(15) 1_656 . 1_555 N
P1 Mn1 O2 164.11(17) 1_656 . 1_555 N
P1 Mn1 O3 11.66(16) 1_656 . 1_656 N
P1 Mn1 O5 103.23(17) 1_656 . 2_557 N
P1 Mn1 O6 80.43(19) 1_656 . 1_655 N
P1 Mn1 C3 67.44(16) 1_656 . 1_655 N
P1 Mn1 C3 103.34(15) 1_656 . 2_557 N
P1 Mn1 Ow 86.38(14) 1_656 . 1_555 N
O1 Mn1 O2 97.53(21) 1_555 . 1_555 N
O1 Mn1 O3 97.26(21) 1_555 . 1_656 N
O1 Mn1 O5 83.08(21) 1_555 . 2_557 N
O1 Mn1 O6 87.85(27) 1_555 . 1_655 N
O1 Mn1 C3 93.49(21) 1_555 . 1_655 N
O1 Mn1 C3 87.77(21) 1_555 . 2_557 N
O1 Mn1 Ow 175.40(29) 1_555 . 1_555 N
O2 Mn1 O3 164.89(20) 1_555 . 1_656 N
O2 Mn1 O5 90.94(23) 1_555 . 2_557 N
O2 Mn1 O6 86.75(26) 1_555 . 1_655 N
O2 Mn1 C3 98.77(23) 1_555 . 1_655 N
O2 Mn1 C3 90.19(23) 1_555 . 2_557 N
O2 Mn1 Ow 85.60(19) 1_555 . 1_555 N
O3 Mn1 O5 93.90(23) 1_656 . 2_557 N
O3 Mn1 O6 90.72(24) 1_656 . 1_655 N
O3 Mn1 C3 77.24(21) 1_656 . 1_655 N
O3 Mn1 C3 93.47(21) 1_656 . 2_557 N
O3 Mn1 Ow 79.83(18) 1_656 . 1_555 N
O5 Mn1 O6 170.27(28) 2_557 . 1_655 N
O5 Mn1 C3 170.07(25) 2_557 . 1_655 N
O5 Mn1 C3 4.70(22) 2_557 . 2_557 N
O5 Mn1 Ow 93.53(26) 2_557 . 1_555 N
O6 Mn1 C3 14.06(20) 1_655 . 1_655 N
O6 Mn1 C3 174.29(18) 1_655 . 2_557 N
O6 Mn1 Ow 95.71(23) 1_655 . 1_555 N
C3 Mn1 C3 170.70(6) 1_655 . 2_557 N
C3 Mn1 Ow 89.34(20) 1_655 . 1_555 N
C3 Mn1 Ow 88.85(20) 2_557 . 1_555 N
Mn1 P1 Mn1 103.23(8) 1_454 . 1_554 N
Mn1 P1 Mn1 143.99(10) 1_454 . 1_555 N
Mn1 P1 O1 119.85(27) 1_454 . 1_554 N
Mn1 P1 O2 114.46(23) 1_454 . 1_555 N
Mn1 P1 O3 16.63(24) 1_454 . 1_555 N
Mn1 P1 O4 92.55(25) 1_454 . 1_555 N
Mn1 P1 O6 154.67(15) 1_454 . 1_655 N
Mn1 P1 C1 79.08(17) 1_454 . 1_555 N
Mn1 P1 C2 95.21(13) 1_454 . 1_555 N
Mn1 P1 Ow 63.44(10) 1_454 . 1_455 N
Mn1 P1 Ow 144.34(12) 1_454 . 1_555 N
Mn1 P1 Mn1 101.63(8) 1_554 . 1_555 N
Mn1 P1 O1 18.00(23) 1_554 . 1_554 N
Mn1 P1 O2 121.46(25) 1_554 . 1_555 N
Mn1 P1 O3 95.56(26) 1_554 . 1_555 N
Mn1 P1 O4 113.62(22) 1_554 . 1_555 N
Mn1 P1 O6 98.55(15) 1_554 . 1_655 N
Mn1 P1 C1 137.24(19) 1_554 . 1_555 N
Mn1 P1 C2 151.24(16) 1_554 . 1_555 N
Mn1 P1 Ow 143.59(13) 1_554 . 1_455 N
Mn1 P1 Ow 62.82(12) 1_554 . 1_555 N
Mn1 P1 O1 89.31(25) 1_555 . 1_554 N
Mn1 P1 O2 29.55(21) 1_555 . 1_555 N
Mn1 P1 O3 135.53(27) 1_555 . 1_555 N
Mn1 P1 O4 100.88(26) 1_555 . 1_555 N
Mn1 P1 O6 38.76(10) 1_555 . 1_655 N
Mn1 P1 C1 99.52(16) 1_555 . 1_555 N
Mn1 P1 C2 73.95(13) 1_555 . 1_555 N
Mn1 P1 Ow 81.13(12) 1_555 . 1_455 N
Mn1 P1 Ow 39.76(11) 1_555 . 1_555 N
O1 P1 O2 114.36(32) 1_554 . 1_555 N
O1 P1 O3 113.4(4) 1_554 . 1_555 N
O1 P1 O4 103.8(4) 1_554 . 1_555 N
O1 P1 O6 80.74(27) 1_554 . 1_655 N
O1 P1 C1 128.90(35) 1_554 . 1_555 N
O1 P1 C2 134.84(30) 1_554 . 1_555 N
O1 P1 Ow 154.52(34) 1_554 . 1_455 N
O1 P1 Ow 54.14(24) 1_554 . 1_555 N
O2 P1 O3 107.96(34) 1_555 . 1_555 N
O2 P1 O4 107.8(4) 1_555 . 1_555 N
O2 P1 O6 62.61(28) 1_555 . 1_655 N
O2 P1 C1 94.16(29) 1_555 . 1_555 N
O2 P1 C2 67.95(29) 1_555 . 1_555 N
O2 P1 Ow 51.86(22) 1_555 . 1_455 N
O2 P1 Ow 60.33(23) 1_555 . 1_555 N
O3 P1 O4 109.2(4) 1_555 . 1_555 N
O3 P1 O6 165.76(31) 1_555 . 1_655 N
O3 P1 C1 94.71(31) 1_555 . 1_555 N
O3 P1 C2 107.44(28) 1_555 . 1_555 N
O3 P1 Ow 61.74(25) 1_555 . 1_455 N
O3 P1 Ow 127.72(28) 1_555 . 1_555 N
O4 P1 O6 66.67(26) 1_555 . 1_655 N
O4 P1 C1 25.10(23) 1_555 . 1_555 N
O4 P1 C2 42.76(22) 1_555 . 1_555 N
O4 P1 Ow 101.18(24) 1_555 . 1_455 N
O4 P1 Ow 123.04(27) 1_555 . 1_555 N
O6 P1 C1 76.17(19) 1_655 . 1_555 N
O6 P1 C2 59.82(16) 1_655 . 1_555 N
O6 P1 Ow 104.96(18) 1_655 . 1_455 N
O6 P1 Ow 58.76(15) 1_655 . 1_555 N
C1 P1 C2 26.80(12) 1_555 . 1_555 N
C1 P1 Ow 76.23(21) 1_555 . 1_455 N
C1 P1 Ow 134.35(19) 1_555 . 1_555 N
C2 P1 Ow 64.81(16) 1_555 . 1_455 N
C2 P1 Ow 112.07(16) 1_555 . 1_555 N
Ow P1 Ow 107.05(18) 1_455 . 1_555 N
Mn1 O1 P1 149.3(4) 1_555 . 1_556 N
Mn1 O1 O2 148.25(34) 1_555 . 1_556 N
Mn1 O1 O3 116.12(28) 1_555 . 1_556 N
Mn1 O1 O4 148.36(34) 1_555 . 1_556 N
Mn1 O1 O5 48.93(16) 1_555 . 2_557 N
Mn1 O1 O6 47.54(16) 1_555 . 1_655 N
Mn1 O1 Ow 92.39(24) 1_555 . 1_556 N
P1 O1 O2 32.72(18) 1_556 . 1_556 N
P1 O1 O3 33.29(20) 1_556 . 1_556 N
P1 O1 O4 39.52(21) 1_556 . 1_556 N
P1 O1 O5 110.46(34) 1_556 . 2_557 N
P1 O1 O6 140.5(4) 1_556 . 1_655 N
P1 O1 Ow 100.68(29) 1_556 . 1_556 N
O2 O1 O3 57.62(17) 1_556 . 1_556 N
O2 O1 O4 60.55(19) 1_556 . 1_556 N
O2 O1 O5 99.66(28) 1_556 . 2_557 N
O2 O1 O6 163.73(30) 1_556 . 1_655 N
O2 O1 Ow 68.03(21) 1_556 . 1_556 N
O3 O1 O4 61.39(21) 1_556 . 1_556 N
O3 O1 O5 87.35(26) 1_556 . 2_557 N
O3 O1 O6 126.13(28) 1_556 . 1_655 N
O3 O1 Ow 115.45(23) 1_556 . 1_556 N
O4 O1 O5 148.33(28) 1_556 . 2_557 N
O4 O1 O6 105.89(27) 1_556 . 1_655 N
O4 O1 Ow 117.72(25) 1_556 . 1_556 N
O5 O1 O6 96.41(23) 2_557 . 1_655 N
O5 O1 Ow 69.35(20) 2_557 . 1_556 N
O6 O1 Ow 116.02(25) 1_655 . 1_556 N
Mn1 O2 P1 130.26(32) 1_555 . 1_555 N
Mn1 O2 O1 101.56(24) 1_555 . 1_554 N
Mn1 O2 O3 161.65(27) 1_555 . 1_555 N
Mn1 O2 O4 115.84(30) 1_555 . 1_555 N
Mn1 O2 O5 44.56(14) 1_555 . 2_557 N
Mn1 O2 O6 47.71(17) 1_555 . 1_655 N
Mn1 O2 C2 98.11(26) 1_555 . 1_555 N
Mn1 O2 Ow 126.64(22) 1_555 . 1_455 N
Mn1 O2 Ow 49.60(15) 1_555 . 1_555 N
P1 O2 O1 32.92(17) 1_555 . 1_554 N
P1 O2 O3 36.14(18) 1_555 . 1_555 N
P1 O2 O4 37.53(21) 1_555 . 1_555 N
P1 O2 O5 155.5(4) 1_555 . 2_557 N
P1 O2 O6 91.03(31) 1_555 . 1_655 N
P1 O2 C2 84.87(30) 1_555 . 1_555 N
P1 O2 Ow 102.42(28) 1_555 . 1_455 N
P1 O2 Ow 94.24(25) 1_555 . 1_555 N
O1 O2 O3 61.07(19) 1_554 . 1_555 N
O1 O2 O4 58.23(20) 1_554 . 1_555 N
O1 O2 O5 125.00(28) 1_554 . 2_557 N
O1 O2 O6 77.27(25) 1_554 . 1_655 N
O1 O2 C2 106.12(27) 1_554 . 1_555 N
O1 O2 Ow 131.34(27) 1_554 . 1_455 N
O1 O2 Ow 61.39(19) 1_554 . 1_555 N
O3 O2 O4 61.79(19) 1_555 . 1_555 N
O3 O2 O5 139.05(32) 1_555 . 2_557 N
O3 O2 O6 126.31(25) 1_555 . 1_655 N
O3 O2 C2 92.89(23) 1_555 . 1_555 N
O3 O2 Ow 70.28(21) 1_555 . 1_455 N
O3 O2 Ow 112.73(24) 1_555 . 1_555 N
O4 O2 O5 159.13(30) 1_555 . 2_557 N
O4 O2 O6 68.13(22) 1_555 . 1_655 N
O4 O2 C2 49.10(18) 1_555 . 1_555 N
O4 O2 Ow 100.05(26) 1_555 . 1_455 N
O4 O2 Ow 110.35(23) 1_555 . 1_555 N
O5 O2 O6 91.86(21) 2_557 . 1_655 N
O5 O2 C2 118.48(22) 2_557 . 1_555 N
O5 O2 Ow 91.18(23) 2_557 . 1_455 N
O5 O2 Ow 64.57(20) 2_557 . 1_555 N
O6 O2 C2 66.57(21) 1_655 . 1_555 N
O6 O2 Ow 138.97(30) 1_655 . 1_455 N
O6 O2 Ow 67.84(20) 1_655 . 1_555 N
C2 O2 Ow 76.16(23) 1_555 . 1_455 N
C2 O2 Ow 134.37(28) 1_555 . 1_555 N
Ow O2 Ow 146.9(4) 1_455 . 1_555 N
Mn1 O3 P1 151.7(4) 1_454 . 1_555 N
Mn1 O3 O1 148.40(28) 1_454 . 1_554 N
Mn1 O3 O2 146.55(27) 1_454 . 1_555 N
Mn1 O3 O4 115.02(28) 1_454 . 1_555 N
Mn1 O3 O5 43.17(13) 1_454 . 2_456 N
Mn1 O3 O6 45.75(17) 1_454 . 1_554 N
Mn1 O3 N1 93.20(23) 1_454 . 2_556 N
Mn1 O3 Ow 52.87(15) 1_454 . 1_454 N
Mn1 O3 Ow 89.19(19) 1_454 . 1_455 N
P1 O3 O1 33.27(19) 1_555 . 1_554 N
P1 O3 O2 35.90(19) 1_555 . 1_555 N
P1 O3 O4 36.70(20) 1_555 . 1_555 N
P1 O3 O5 154.6(4) 1_555 . 2_456 N
P1 O3 O6 108.32(32) 1_555 . 1_554 N
P1 O3 N1 114.98(34) 1_555 . 2_556 N
P1 O3 Ow 137.7(4) 1_555 . 1_454 N
P1 O3 Ow 91.73(27) 1_555 . 1_455 N
O1 O3 O2 61.31(17) 1_554 . 1_555 N
O1 O3 O4 57.95(19) 1_554 . 1_555 N
O1 O3 O5 157.05(30) 1_554 . 2_456 N
O1 O3 O6 108.34(26) 1_554 . 1_554 N
O1 O3 N1 95.15(28) 1_554 . 2_556 N
O1 O3 Ow 105.51(26) 1_554 . 1_454 N
O1 O3 Ow 120.66(22) 1_554 . 1_455 N
O2 O3 O4 60.61(20) 1_555 . 1_555 N
O2 O3 O5 118.79(26) 1_555 . 2_456 N
O2 O3 O6 131.15(26) 1_555 . 1_554 N
O2 O3 N1 99.11(29) 1_555 . 2_556 N
O2 O3 Ow 157.59(30) 1_555 . 1_454 N
O2 O3 Ow 59.36(17) 1_555 . 1_455 N
O4 O3 O5 144.30(27) 1_555 . 2_456 N
O4 O3 O6 73.58(22) 1_555 . 1_554 N
O4 O3 N1 151.22(28) 1_555 . 2_556 N
O4 O3 Ow 130.27(29) 1_555 . 1_454 N
O4 O3 Ow 92.96(23) 1_555 . 1_455 N
O5 O3 O6 88.61(16) 2_456 . 1_554 N
O5 O3 N1 61.90(19) 2_456 . 2_556 N
O5 O3 Ow 65.63(19) 2_456 . 1_454 N
O5 O3 Ow 64.10(18) 2_456 . 1_455 N
O6 O3 N1 129.73(26) 1_554 . 2_556 N
O6 O3 Ow 68.61(19) 1_554 . 1_454 N
O6 O3 Ow 110.38(26) 1_554 . 1_455 N
N1 O3 Ow 62.42(21) 2_556 . 1_454 N
N1 O3 Ow 92.97(26) 2_556 . 1_455 N
Ow O3 Ow 129.73(25) 1_454 . 1_455 N
P1 O4 O1 36.67(18) 1_555 . 1_554 N
P1 O4 O2 34.65(18) 1_555 . 1_555 N
P1 O4 O3 34.13(18) 1_555 . 1_555 N
P1 O4 O6 85.04(26) 1_555 . 1_655 N
P1 O4 C1 126.5(5) 1_555 . 1_555 N
P1 O4 C2 109.68(31) 1_555 . 1_555 N
P1 O4 C3 105.42(32) 1_555 . 1_554 N
P1 O4 N1 103.57(28) 1_555 . 1_554 N
P1 O4 N1 120.40(32) 1_555 . 1_555 N
O1 O4 O2 61.22(18) 1_554 . 1_555 N
O1 O4 O3 60.66(19) 1_554 . 1_555 N
O1 O4 O6 76.13(25) 1_554 . 1_655 N
O1 O4 C1 163.2(5) 1_554 . 1_555 N
O1 O4 C2 136.22(31) 1_554 . 1_555 N
O1 O4 C3 100.93(26) 1_554 . 1_554 N
O1 O4 N1 74.70(23) 1_554 . 1_554 N
O1 O4 N1 126.86(32) 1_554 . 1_555 N
O2 O4 O3 57.60(18) 1_555 . 1_555 N
O2 O4 O6 63.40(19) 1_555 . 1_655 N
O2 O4 C1 104.9(4) 1_555 . 1_555 N
O2 O4 C2 77.29(25) 1_555 . 1_555 N
O2 O4 C3 134.15(27) 1_555 . 1_554 N
O2 O4 N1 135.57(26) 1_555 . 1_554 N
O2 O4 N1 86.14(26) 1_555 . 1_555 N
O3 O4 O6 117.99(21) 1_555 . 1_655 N
O3 O4 C1 104.5(5) 1_555 . 1_555 N
O3 O4 C2 109.09(29) 1_555 . 1_555 N
O3 O4 C3 76.68(25) 1_555 . 1_554 N
O3 O4 N1 97.02(27) 1_555 . 1_554 N
O3 O4 N1 135.03(27) 1_555 . 1_555 N
O6 O4 C1 107.3(4) 1_655 . 1_555 N
O6 O4 C2 73.16(25) 1_655 . 1_555 N
O6 O4 C3 158.61(28) 1_655 . 1_554 N
O6 O4 N1 112.73(27) 1_655 . 1_554 N
O6 O4 N1 51.23(19) 1_655 . 1_555 N
C1 O4 C2 36.98(27) 1_555 . 1_555 N
C1 O4 C3 81.8(4) 1_555 . 1_554 N
C1 O4 N1 117.3(4) 1_555 . 1_554 N
C1 O4 N1 56.75(34) 1_555 . 1_555 N
C2 O4 C3 118.69(31) 1_555 . 1_554 N
C2 O4 N1 146.67(31) 1_555 . 1_554 N
C2 O4 N1 30.24(16) 1_555 . 1_555 N
C3 O4 N1 47.18(16) 1_554 . 1_554 N
C3 O4 N1 130.39(23) 1_554 . 1_555 N
N1 O4 N1 127.91(31) 1_554 . 1_555 N
Mn1 O5 O1 48.00(14) 2_547 . 2_547 N
Mn1 O5 O2 44.50(17) 2_547 . 2_547 N
Mn1 O5 O3 42.93(16) 2_547 . 2_446 N
Mn1 O5 O6 142.1(4) 2_547 . 1_555 N
Mn1 O5 C1 142.33(29) 2_547 . 1_555 N
Mn1 O5 C2 155.54(33) 2_547 . 1_555 N
Mn1 O5 C3 167.0(6) 2_547 . 1_555 N
Mn1 O5 N1 86.28(25) 2_547 . 1_455 N
Mn1 O5 N1 123.04(27) 2_547 . 1_555 N
O1 O5 O2 65.82(21) 2_547 . 2_547 N
O1 O5 O3 64.56(19) 2_547 . 2_446 N
O1 O5 O6 155.7(4) 2_547 . 1_555 N
O1 O5 C1 94.64(25) 2_547 . 1_555 N
O1 O5 C2 112.90(28) 2_547 . 1_555 N
O1 O5 C3 145.0(6) 2_547 . 1_555 N
O1 O5 N1 118.34(27) 2_547 . 1_455 N
O1 O5 N1 92.01(23) 2_547 . 1_555 N
O2 O5 O3 86.58(23) 2_547 . 2_446 N
O2 O5 O6 138.4(4) 2_547 . 1_555 N
O2 O5 C1 133.18(27) 2_547 . 1_555 N
O2 O5 C2 118.35(30) 2_547 . 1_555 N
O2 O5 C3 132.1(6) 2_547 . 1_555 N
O2 O5 N1 112.72(26) 2_547 . 1_455 N
O2 O5 N1 86.27(23) 2_547 . 1_555 N
O3 O5 O6 108.02(29) 2_446 . 1_555 N
O3 O5 C1 124.45(24) 2_446 . 1_555 N
O3 O5 C2 152.42(31) 2_446 . 1_555 N
O3 O5 C3 134.4(5) 2_446 . 1_555 N
O3 O5 N1 54.07(19) 2_446 . 1_455 N
O3 O5 N1 156.37(28) 2_446 . 1_555 N
O6 O5 C1 69.91(33) 1_555 . 1_555 N
O6 O5 C2 62.09(33) 1_555 . 1_555 N
O6 O5 C3 28.09(31) 1_555 . 1_555 N
O6 O5 N1 56.81(26) 1_555 . 1_455 N
O6 O5 N1 92.12(35) 1_555 . 1_555 N
C1 O5 C2 29.27(16) 1_555 . 1_555 N
C1 O5 C3 50.6(5) 1_555 . 1_555 N
C1 O5 N1 113.96(28) 1_555 . 1_455 N
C1 O5 N1 50.70(20) 1_555 . 1_555 N
C2 O5 C3 34.7(4) 1_555 . 1_555 N
C2 O5 N1 118.18(34) 1_555 . 1_455 N
C2 O5 N1 33.53(16) 1_555 . 1_555 N
C3 O5 N1 84.9(4) 1_555 . 1_455 N
C3 O5 N1 64.1(4) 1_555 . 1_555 N
N1 O5 N1 148.5(4) 1_455 . 1_555 N
Mn1 O6 P1 69.15(16) 1_455 . 1_455 N
Mn1 O6 O1 44.61(16) 1_455 . 1_455 N
Mn1 O6 O2 45.54(15) 1_455 . 1_455 N
Mn1 O6 O3 43.52(14) 1_455 . 1_556 N
Mn1 O6 O4 94.01(23) 1_455 . 1_455 N
Mn1 O6 O5 160.2(4) 1_455 . 1_555 N
Mn1 O6 C1 115.60(30) 1_455 . 1_555 N
Mn1 O6 C2 110.1(4) 1_455 . 1_555 N
Mn1 O6 C3 139.4(6) 1_455 . 1_555 N
Mn1 O6 N1 107.75(29) 1_455 . 1_455 N
P1 O6 O1 89.46(20) 1_455 . 1_455 N
P1 O6 O2 26.36(9) 1_455 . 1_455 N
P1 O6 O3 107.73(18) 1_455 . 1_556 N
P1 O6 O4 28.29(10) 1_455 . 1_455 N
P1 O6 O5 130.60(33) 1_455 . 1_555 N
P1 O6 C1 89.05(25) 1_455 . 1_555 N
P1 O6 C2 114.04(31) 1_455 . 1_555 N
P1 O6 C3 134.2(6) 1_455 . 1_555 N
P1 O6 N1 82.05(23) 1_455 . 1_455 N
O1 O6 O2 64.42(18) 1_455 . 1_455 N
O1 O6 O3 62.92(19) 1_455 . 1_556 N
O1 O6 O4 98.50(25) 1_455 . 1_455 N
O1 O6 O5 126.7(4) 1_455 . 1_555 N
O1 O6 C1 158.60(29) 1_455 . 1_555 N
O1 O6 C2 138.09(35) 1_455 . 1_555 N
O1 O6 C3 136.3(6) 1_455 . 1_555 N
O1 O6 N1 71.90(23) 1_455 . 1_455 N
O2 O6 O3 88.12(19) 1_455 . 1_556 N
O2 O6 O4 48.47(15) 1_455 . 1_455 N
O2 O6 O5 153.80(34) 1_455 . 1_555 N
O2 O6 C1 109.30(30) 1_455 . 1_555 N
O2 O6 C2 127.37(35) 1_455 . 1_555 N
O2 O6 C3 158.2(6) 1_455 . 1_555 N
O2 O6 N1 82.59(25) 1_455 . 1_455 N
O3 O6 O4 135.51(23) 1_556 . 1_455 N
O3 O6 O5 118.05(33) 1_556 . 1_555 N
O3 O6 C1 97.34(25) 1_556 . 1_555 N
O3 O6 C2 76.63(28) 1_556 . 1_555 N
O3 O6 C3 96.9(5) 1_556 . 1_555 N
O3 O6 N1 133.31(30) 1_556 . 1_455 N
O4 O6 O5 105.53(29) 1_455 . 1_555 N
O4 O6 C1 90.16(24) 1_455 . 1_555 N
O4 O6 C2 118.84(34) 1_455 . 1_555 N
O4 O6 C3 120.0(6) 1_455 . 1_555 N
O4 O6 N1 60.37(22) 1_455 . 1_455 N
O5 O6 C1 68.48(32) 1_555 . 1_555 N
O5 O6 C2 63.34(34) 1_555 . 1_555 N
O5 O6 C3 28.36(32) 1_555 . 1_555 N
O5 O6 N1 79.93(30) 1_555 . 1_455 N
C1 O6 C2 28.67(17) 1_555 . 1_555 N
C1 O6 C3 49.1(5) 1_555 . 1_555 N
C1 O6 N1 128.93(29) 1_555 . 1_455 N
C2 O6 C3 35.7(4) 1_555 . 1_555 N
C2 O6 N1 142.0(4) 1_555 . 1_455 N
C3 O6 N1 108.3(5) 1_555 . 1_455 N
P1 C1 O4 28.39(28) 1_555 . 1_555 N
P1 C1 O5 147.73(28) 1_555 . 1_555 N
P1 C1 O6 116.10(31) 1_555 . 1_555 N
P1 C1 C2 97.8(4) 1_555 . 1_555 N
P1 C1 C3 79.72(20) 1_555 . 1_554 N
P1 C1 C3 127.21(34) 1_555 . 1_555 N
P1 C1 N1 100.69(28) 1_555 . 1_555 N
O4 C1 O5 151.3(5) 1_555 . 1_555 N
O4 C1 O6 142.0(5) 1_555 . 1_555 N
O4 C1 C2 107.6(5) 1_555 . 1_555 N
O4 C1 C3 71.38(34) 1_555 . 1_554 N
O4 C1 C3 144.1(5) 1_555 . 1_555 N
O4 C1 N1 93.8(4) 1_555 . 1_555 N
O5 C1 O6 41.61(14) 1_555 . 1_555 N
O5 C1 C2 50.36(33) 1_555 . 1_555 N
O5 C1 C3 131.77(28) 1_555 . 1_554 N
O5 C1 C3 22.97(17) 1_555 . 1_555 N
O5 C1 N1 57.50(24) 1_555 . 1_555 N
O6 C1 C2 48.35(31) 1_555 . 1_555 N
O6 C1 C3 130.55(32) 1_555 . 1_554 N
O6 C1 C3 22.25(17) 1_555 . 1_555 N
O6 C1 N1 78.14(25) 1_555 . 1_555 N
C2 C1 C3 176.5(6) 1_555 . 1_554 N
C2 C1 C3 36.79(28) 1_555 . 1_555 N
C2 C1 N1 34.39(30) 1_555 . 1_555 N
C3 C1 C3 143.8(4) 1_554 . 1_555 N
C3 C1 N1 148.3(4) 1_554 . 1_555 N
C3 C1 N1 59.11(24) 1_555 . 1_555 N
P1 C2 O2 27.18(9) 1_555 . 1_555 N
P1 C2 O4 27.56(13) 1_555 . 1_555 N
P1 C2 O5 155.11(32) 1_555 . 1_555 N
P1 C2 O6 120.40(32) 1_555 . 1_555 N
P1 C2 C1 55.37(32) 1_555 . 1_555 N
P1 C2 C3 145.5(5) 1_555 . 1_555 N
P1 C2 N1 107.6(4) 1_555 . 1_555 N
O2 C2 O4 53.61(17) 1_555 . 1_555 N
O2 C2 O5 168.0(4) 1_555 . 1_555 N
O2 C2 O6 113.4(4) 1_555 . 1_555 N
O2 C2 C1 82.0(4) 1_555 . 1_555 N
O2 C2 C3 140.8(5) 1_555 . 1_555 N
O2 C2 N1 105.2(4) 1_555 . 1_555 N
O4 C2 O5 132.7(4) 1_555 . 1_555 N
O4 C2 O6 130.4(4) 1_555 . 1_555 N
O4 C2 C1 35.41(26) 1_555 . 1_555 N
O4 C2 C3 142.2(5) 1_555 . 1_555 N
O4 C2 N1 96.1(4) 1_555 . 1_555 N
O5 C2 O6 54.57(23) 1_555 . 1_555 N
O5 C2 C1 100.4(4) 1_555 . 1_555 N
O5 C2 C3 27.31(31) 1_555 . 1_555 N
O5 C2 N1 85.0(4) 1_555 . 1_555 N
O6 C2 C1 103.0(4) 1_555 . 1_555 N
O6 C2 C3 27.78(30) 1_555 . 1_555 N
O6 C2 N1 131.3(5) 1_555 . 1_555 N
C1 C2 C3 107.1(5) 1_555 . 1_555 N
C1 C2 N1 110.8(6) 1_555 . 1_555 N
C3 C2 N1 106.6(5) 1_555 . 1_555 N
Mn1 C3 Mn1 137.82(19) 1_455 . 2_547 N
Mn1 C3 O4 78.39(20) 1_455 . 1_556 N
Mn1 C3 O5 145.4(5) 1_455 . 1_555 N
Mn1 C3 O6 26.6(4) 1_455 . 1_555 N
Mn1 C3 C1 103.30(31) 1_455 . 1_555 N
Mn1 C3 C1 78.40(23) 1_455 . 1_556 N
Mn1 C3 C2 96.5(4) 1_455 . 1_555 N
Mn1 C3 N1 121.60(32) 1_455 . 1_555 N
Mn1 C3 O4 98.77(23) 2_547 . 1_556 N
Mn1 C3 O5 8.3(4) 2_547 . 1_555 N
Mn1 C3 O6 117.8(5) 2_547 . 1_555 N
Mn1 C3 C1 114.70(31) 2_547 . 1_555 N
Mn1 C3 C1 81.33(21) 2_547 . 1_556 N
Mn1 C3 C2 125.0(4) 2_547 . 1_555 N
Mn1 C3 N1 93.52(26) 2_547 . 1_555 N
O4 C3 O5 102.8(6) 1_556 . 1_555 N
O4 C3 O6 98.8(6) 1_556 . 1_555 N
O4 C3 C1 117.17(32) 1_556 . 1_555 N
O4 C3 C1 26.84(12) 1_556 . 1_556 N
O4 C3 C2 81.0(4) 1_556 . 1_555 N
O4 C3 N1 65.58(29) 1_556 . 1_555 N
O5 C3 O6 123.5(6) 1_555 . 1_555 N
O5 C3 C1 106.4(6) 1_555 . 1_555 N
O5 C3 C1 87.7(6) 1_555 . 1_556 N
O5 C3 C2 118.0(7) 1_555 . 1_555 N
O5 C3 N1 88.6(5) 1_555 . 1_555 N
O6 C3 C1 108.6(6) 1_555 . 1_555 N
O6 C3 C1 89.1(6) 1_555 . 1_556 N
O6 C3 C2 116.5(7) 1_555 . 1_555 N
O6 C3 N1 147.4(6) 1_555 . 1_555 N
C1 C3 C1 143.8(4) 1_555 . 1_556 N
C1 C3 C2 36.15(28) 1_555 . 1_555 N
C1 C3 N1 61.01(23) 1_555 . 1_555 N
C1 C3 C2 107.7(5) 1_556 . 1_555 N
C1 C3 N1 86.88(35) 1_556 . 1_555 N
C2 C3 N1 36.19(27) 1_555 . 1_555 N
O3 N1 O4 99.50(25) 2_546 . 1_555 N
O3 N1 O4 131.27(30) 2_546 . 1_556 N
O3 N1 O5 84.93(25) 2_546 . 1_555 N
O3 N1 O5 64.03(20) 2_546 . 1_655 N
O3 N1 O6 104.74(26) 2_546 . 1_655 N
O3 N1 C1 97.56(33) 2_546 . 1_555 N
O3 N1 C2 126.0(5) 2_546 . 1_555 N
O3 N1 C3 110.27(33) 2_546 . 1_555 N
O3 N1 Ow 59.50(21) 2_546 . 2_647 N
O4 N1 O4 127.91(31) 1_555 . 1_556 N
O4 N1 O5 101.21(29) 1_555 . 1_555 N
O4 N1 O5 89.75(23) 1_555 . 1_655 N
O4 N1 O6 68.41(23) 1_555 . 1_655 N
O4 N1 C1 29.44(15) 1_555 . 1_555 N
O4 N1 C2 53.68(32) 1_555 . 1_555 N
O4 N1 C3 87.02(28) 1_555 . 1_555 N
O4 N1 Ow 152.31(29) 1_555 . 2_647 N
O4 N1 O5 76.31(21) 1_556 . 1_555 N
O4 N1 O5 119.56(29) 1_556 . 1_655 N
O4 N1 O6 102.96(29) 1_556 . 1_655 N
O4 N1 C1 117.63(33) 1_556 . 1_555 N
O4 N1 C2 82.9(4) 1_556 . 1_555 N
O4 N1 C3 67.24(30) 1_556 . 1_555 N
O4 N1 Ow 77.63(22) 1_556 . 2_647 N
O5 N1 O5 148.5(4) 1_555 . 1_655 N
O5 N1 O6 166.6(4) 1_555 . 1_655 N
O5 N1 C1 71.79(27) 1_555 . 1_555 N
O5 N1 C2 61.45(34) 1_555 . 1_555 N
O5 N1 C3 27.26(14) 1_555 . 1_555 N
O5 N1 Ow 94.98(25) 1_555 . 2_647 N
O5 N1 O6 43.25(14) 1_655 . 1_655 N
O5 N1 C1 115.51(29) 1_655 . 1_555 N
O5 N1 C2 141.9(4) 1_655 . 1_555 N
O5 N1 C3 172.9(4) 1_655 . 1_555 N
O5 N1 Ow 65.48(22) 1_655 . 2_647 N
O6 N1 C1 97.38(29) 1_655 . 1_555 N
O6 N1 C2 105.1(4) 1_655 . 1_555 N
O6 N1 C3 140.0(4) 1_655 . 1_555 N
O6 N1 Ow 97.94(26) 1_655 . 2_647 N
C1 N1 C2 34.76(29) 1_555 . 1_555 N
C1 N1 C3 59.88(24) 1_555 . 1_555 N
C1 N1 Ow 155.1(4) 1_555 . 2_647 N
C2 N1 C3 37.24(27) 1_555 . 1_555 N
C2 N1 Ow 152.6(4) 1_555 . 2_647 N
C3 N1 Ow 116.08(30) 1_555 . 2_647 N
Mn1 Ow P1 66.27(14) 1_555 . 1_555 N
Mn1 Ow P1 131.39(23) 1_555 . 1_655 N
Mn1 Ow O1 88.00(18) 1_555 . 1_554 N
Mn1 Ow O2 44.79(14) 1_555 . 1_555 N
Mn1 Ow O2 122.99(26) 1_555 . 1_655 N
Mn1 Ow O3 143.33(29) 1_555 . 1_655 N
Mn1 Ow O3 47.30(16) 1_555 . 1_656 N
Mn1 Ow N1 86.41(24) 1_555 . 2_657 N
P1 Ow P1 107.05(18) 1_555 . 1_655 N
P1 Ow O1 25.18(9) 1_555 . 1_554 N
P1 Ow O2 25.43(9) 1_555 . 1_555 N
P1 Ow O2 129.57(26) 1_555 . 1_655 N
P1 Ow O3 91.28(19) 1_555 . 1_655 N
P1 Ow O3 110.86(23) 1_555 . 1_656 N
P1 Ow N1 141.62(24) 1_555 . 2_657 N
P1 Ow O1 83.20(16) 1_655 . 1_554 N
P1 Ow O2 129.92(23) 1_655 . 1_555 N
P1 Ow O2 25.72(10) 1_655 . 1_655 N
P1 Ow O3 26.53(9) 1_655 . 1_655 N
P1 Ow O3 103.44(20) 1_655 . 1_656 N
P1 Ow N1 111.27(20) 1_655 . 2_657 N
O1 Ow O2 50.58(14) 1_554 . 1_555 N
O1 Ow O2 107.67(24) 1_554 . 1_655 N
O1 Ow O3 66.13(17) 1_554 . 1_655 N
O1 Ow O3 125.85(25) 1_554 . 1_656 N
O1 Ow N1 164.43(25) 1_554 . 2_657 N
O2 Ow O2 146.9(4) 1_555 . 1_655 N
O2 Ow O3 116.70(24) 1_555 . 1_655 N
O2 Ow O3 92.02(23) 1_555 . 1_656 N
O2 Ow N1 117.22(25) 1_555 . 2_657 N
O2 Ow O3 50.36(15) 1_655 . 1_655 N
O2 Ow O3 82.64(20) 1_655 . 1_656 N
O2 Ow N1 87.52(22) 1_655 . 2_657 N
O3 Ow O3 129.73(25) 1_655 . 1_656 N
O3 Ow N1 124.86(27) 1_655 . 2_657 N
O3 Ow N1 58.08(20) 1_656 . 2_657 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.7093
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'D8 ADVANCE (Bruker AXS) diffractometer'
_diffrn_source_target            ?
_diffrn_measurement_device_type  'D8 ADVANCE (Bruker AXS) diffractometer'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Mn 2.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410
83.7543 1.08960 International_Tables_Vol_C
P 2.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 14.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 6.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
_diffrn_radiation_polarisn_ratio ?
_pd_proc_ls_prof_R_factor        0.0514
_pd_proc_ls_prof_wR_factor       0.0654
_pd_proc_ls_prof_wR_expected     0.0396
_refine_ls_R_Fsqd_factor         0.04086

_pd_proc_ls_background_function  
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1024.05     2:    1112.08     3:    690.706     4:    499.855    
      5:    428.034     6:    432.286     7:    449.905     8:    375.082    
      9:    293.669    10:    339.486    11:    316.217    12:    252.562    
     13:    250.023    14:    268.257    15:    210.242    16:    218.380    
     17:    204.979    18:    204.607    19:    180.711    20:    181.699    
     21:    175.193    22:    170.255    23:    180.455    24:    165.125    
     25:    146.269    26:    142.560    27:    133.781    28:    124.007    
     29:    132.399    30:    114.907    31:    115.127    32:    112.220    
     33:    106.480    34:    101.618    35:    99.6381    36:    96.5760    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
_pd_proc_ls_pref_orient_corr     
;   March-Dollase
 AXIS  1 Ratio=   1.01400  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.95914, Max=   1.02108
;

_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    1.956
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0143 #11(H/L) =   0.0132 #12(eta) =   0.9000
 #13(S400 ) =  9.8E-01 #14(S040 ) =  3.9E-02 #15(S004 ) =  1.7E+00
 #16(S220 ) =  1.4E-01 #17(S202 ) =  8.0E-01 #18(S022 ) =  2.4E-01
 #19(S301 ) =  2.4E-01 #20(S103 ) =  4.5E-01 #21(S121 ) =  1.5E-01
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2017-07-20T16:44:14
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0001
_pd_meas_2theta_range_max        79.9901
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.00471
_pd_proc_2theta_range_max        79.99471
_pd_proc_2theta_range_inc        0.01

_reflns_number_total             964
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              -7
_reflns_limit_l_max              6
_reflns_d_resolution_high        0.743
_reflns_d_resolution_low         6.219

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_co54
_database_code_depnum_ccdc_archive 'CCDC 1567557'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H10 Co N O8 P'
_chemical_formula_sum            'C3 H10 Co N O8 P'
_chemical_formula_weight         278.02

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

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

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

_cell_length_a                   5.4372(4)
_cell_length_b                   9.9568(7)
_cell_length_c                   7.6434(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.030(8)
_cell_angle_gamma                90
_cell_volume                     409.73(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    994
_cell_measurement_theta_min      4.3000
_cell_measurement_theta_max      27.9200

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_F_000             282
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.314
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79849
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1721
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_point_group_measured_fraction_full 0.763
_reflns_number_total             1128
_reflns_number_gt                1067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.465
_reflns_Friedel_fraction_max     0.527
_reflns_Friedel_fraction_full    0.517

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         1128
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 -0.15495(15) -0.04085(6) -0.52006(11) 0.0125(2) Uani 1 1 d . . . . .
P1 P 0.3570(3) -0.22797(18) -0.4117(2) 0.0089(4) Uani 1 1 d . . . . .
O1 O 0.1342(10) 0.0826(5) -0.5561(9) 0.0355(16) Uani 1 1 d . . . . .
H1A H 0.2567 0.0674 -0.4765 0.053 Uiso 1 1 d R U . . .
H1B H 0.0881 0.1639 -0.5489 0.053 Uiso 1 1 d R U . . .
O2 O -0.4584(8) -0.1562(5) -0.5056(6) 0.0128(10) Uani 1 1 d . . . . .
O3 O -0.1279(10) 0.0109(5) -0.2465(7) 0.0318(14) Uani 1 1 d . . . . .
H3A H -0.2717 0.0082 -0.2146 0.048 Uiso 1 1 d R U . . .
H3B H -0.0688 0.0898 -0.2307 0.048 Uiso 1 1 d R U . . .
O4 O 0.0897(8) -0.1919(5) -0.4809(6) 0.0160(12) Uani 1 1 d . . . . .
O5 O 0.4144(8) -0.1747(5) -0.2104(5) 0.0149(10) Uani 1 1 d . . . . .
O6 O 0.3884(8) -0.3801(4) -0.4048(6) 0.0126(10) Uani 1 1 d . . . . .
O7 O 0.8006(9) -0.0999(5) 0.1756(7) 0.0216(12) Uani 1 1 d . . . . .
O8 O 0.7658(10) -0.3175(5) 0.1002(7) 0.0290(14) Uani 1 1 d . . . . .
N1 N 0.3122(9) -0.0546(7) 0.1289(7) 0.0178(13) Uani 1 1 d . . . . .
H1C H 0.3247 -0.0047 0.0340 0.021 Uiso 1 1 calc R U . . .
H1D H 0.4064 -0.0196 0.2223 0.021 Uiso 1 1 calc R U . . .
H1E H 0.1546 -0.0565 0.1484 0.021 Uiso 1 1 calc R U . . .
C1 C 0.2850(13) -0.2426(8) -0.0821(9) 0.0148(16) Uani 1 1 d . . . . .
H1F H 0.3047 -0.3391 -0.0909 0.018 Uiso 1 1 calc R U . . .
H1G H 0.1092 -0.2215 -0.1033 0.018 Uiso 1 1 calc R U . . .
C2 C 0.3971(12) -0.1940(7) 0.0986(8) 0.0139(15) Uani 1 1 d . . . . .
H2 H 0.3349 -0.2522 0.1860 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6821(12) -0.2037(7) 0.1276(8) 0.0138(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.003(5) . ?
Co1 O2 2.026(4) . ?
Co1 O1 2.044(5) . ?
Co1 O6 2.073(4) 2_554 ?
Co1 O3 2.138(6) . ?
Co1 O7 2.378(5) 1_454 ?
P1 O2 1.495(5) 1_655 ?
P1 O4 1.519(5) . ?
P1 O6 1.524(5) . ?
P1 O5 1.617(4) . ?
O1 H1A 0.8507 . ?
O1 H1B 0.8507 . ?
O2 P1 1.495(5) 1_455 ?
O3 H3A 0.8512 . ?
O3 H3B 0.8512 . ?
O5 C1 1.451(8) . ?
O6 Co1 2.073(4) 2_544 ?
O7 C3 1.246(8) . ?
O7 Co1 2.378(5) 1_656 ?
O8 C3 1.249(8) . ?
N1 C2 1.491(9) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
C1 C2 1.509(9) . ?
C1 H1F 0.9700 . ?
C1 H1G 0.9700 . ?
C2 C3 1.537(9) . ?
C2 H2 0.9800 . ?

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 95.46(19) . . ?
O4 Co1 O1 88.0(2) . . ?
O2 Co1 O1 174.7(2) . . ?
O4 Co1 O6 171.6(2) . 2_554 ?
O2 Co1 O6 88.91(19) . 2_554 ?
O1 Co1 O6 87.2(2) . 2_554 ?
O4 Co1 O3 94.7(2) . . ?
O2 Co1 O3 91.62(19) . . ?
O1 Co1 O3 92.2(2) . . ?
O6 Co1 O3 92.34(19) 2_554 . ?
O4 Co1 O7 86.29(18) . 1_454 ?
O2 Co1 O7 86.62(17) . 1_454 ?
O1 Co1 O7 89.5(2) . 1_454 ?
O6 Co1 O7 86.86(17) 2_554 1_454 ?
O3 Co1 O7 178.1(2) . 1_454 ?
O2 P1 O4 113.2(3) 1_655 . ?
O2 P1 O6 114.4(3) 1_655 . ?
O4 P1 O6 110.1(3) . . ?
O2 P1 O5 104.3(2) 1_655 . ?
O4 P1 O5 107.6(3) . . ?
O6 P1 O5 106.7(3) . . ?
Co1 O1 H1A 109.7 . . ?
Co1 O1 H1B 108.9 . . ?
H1A O1 H1B 109.4 . . ?
P1 O2 Co1 154.7(3) 1_455 . ?
Co1 O3 H3A 109.4 . . ?
Co1 O3 H3B 109.5 . . ?
H3A O3 H3B 109.4 . . ?
P1 O4 Co1 144.4(3) . . ?
C1 O5 P1 116.3(4) . . ?
P1 O6 Co1 134.1(3) . 2_544 ?
C3 O7 Co1 118.1(4) . 1_656 ?
C2 N1 H1C 109.5 . . ?
C2 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
O5 C1 C2 107.3(6) . . ?
O5 C1 H1F 110.3 . . ?
C2 C1 H1F 110.3 . . ?
O5 C1 H1G 110.3 . . ?
C2 C1 H1G 110.3 . . ?
H1F C1 H1G 108.5 . . ?
N1 C2 C1 110.2(6) . . ?
N1 C2 C3 111.4(5) . . ?
C1 C2 C3 112.4(5) . . ?
N1 C2 H2 107.5 . . ?
C1 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
O7 C3 O8 128.0(6) . . ?
O7 C3 C2 117.4(6) . . ?
O8 C3 C2 114.6(6) . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.093

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_vv55a
_database_code_depnum_ccdc_archive 'CCDC 1567558'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H6 N O6 P Zn'
_chemical_formula_sum            'C3 H6 N O6 P Zn'
_chemical_formula_weight         248.43

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   5.1818(6)
_cell_length_b                   7.6909(9)
_cell_length_c                   17.7166(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     706.05(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1017
_cell_measurement_theta_min      4.3380
_cell_measurement_theta_max      27.6750

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22692
_exptl_crystal_size_mid          0.05909
_exptl_crystal_size_min          0.04843
_exptl_absorpt_coefficient_mu    3.695
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2462
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.508
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             1248
_reflns_number_gt                1132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.964

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         1248
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Zn1 Zn -0.31587(14) 1.01979(9) 0.32768(4) 0.0140(2) Uani 1 1 d . . . . .
P1 P 0.1857(4) 0.8259(2) 0.27506(8) 0.0111(4) Uani 1 1 d . . . . .
O1 O 0.2897(9) 0.5082(7) 0.5664(2) 0.0282(12) Uani 1 1 d . . . . .
O2 O -0.0563(11) 0.3857(7) 0.5148(3) 0.0305(14) Uani 1 1 d . . . . .
O3 O 0.2606(9) 0.6600(5) 0.3256(2) 0.0192(11) Uani 1 1 d . . . . .
O4 O -0.1017(9) 0.8512(6) 0.2775(2) 0.0184(11) Uani 1 1 d . . . . .
O5 O 0.2758(8) 0.7699(5) 0.1970(2) 0.0131(11) Uani 1 1 d . . . . .
O6 O 0.3270(8) 0.9815(5) 0.3068(2) 0.0177(10) Uani 1 1 d . . . . .
N1 N 0.2045(12) 0.3308(6) 0.3853(3) 0.0187(13) Uani 1 1 d . . . . .
H1A H 0.2771 0.3426 0.3401 0.022 Uiso 1 1 calc R U . . .
H1B H 0.0337 0.3271 0.3803 0.022 Uiso 1 1 calc R U . . .
H1C H 0.2593 0.2327 0.4066 0.022 Uiso 1 1 calc R U . . .
C1 C 0.1585(15) 0.4512(8) 0.5121(3) 0.0155(15) Uani 1 1 d . . . . .
C2 C 0.2765(12) 0.4802(9) 0.4335(3) 0.0163(15) Uani 1 1 d . . . . .
H2 H 0.4648 0.4883 0.4374 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1682(18) 0.6473(8) 0.4007(3) 0.0242(17) Uani 1 1 d . . . . .
H3A H -0.0190 0.6444 0.4012 0.029 Uiso 1 1 calc R U . . .
H3B H 0.2253 0.7465 0.4301 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.910(4) 1_455 ?
Zn1 O4 1.924(4) . ?
Zn1 O1 1.966(4) 3_466 ?
Zn1 O5 1.983(4) 4 ?
P1 O4 1.503(5) . ?
P1 O6 1.512(4) . ?
P1 O5 1.522(4) . ?
P1 O3 1.607(4) . ?
O1 C1 1.258(7) . ?
O1 Zn1 1.966(4) 3_566 ?
O2 C1 1.222(9) . ?
O3 C3 1.418(7) . ?
O5 Zn1 1.983(4) 4_545 ?
O6 Zn1 1.910(4) 1_655 ?
N1 C2 1.479(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.537(8) . ?
C2 C3 1.518(9) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn1 O4 111.42(19) 1_455 . ?
O6 Zn1 O1 115.96(19) 1_455 3_466 ?
O4 Zn1 O1 101.9(2) . 3_466 ?
O6 Zn1 O5 102.00(18) 1_455 4 ?
O4 Zn1 O5 119.42(18) . 4 ?
O1 Zn1 O5 106.7(2) 3_466 4 ?
O4 P1 O6 111.5(3) . . ?
O4 P1 O5 111.5(3) . . ?
O6 P1 O5 114.4(2) . . ?
O4 P1 O3 109.1(3) . . ?
O6 P1 O3 107.8(2) . . ?
O5 P1 O3 102.0(2) . . ?
C1 O1 Zn1 122.8(4) . 3_566 ?
C3 O3 P1 119.7(4) . . ?
P1 O4 Zn1 132.2(3) . . ?
P1 O5 Zn1 120.5(2) . 4_545 ?
P1 O6 Zn1 131.6(3) . 1_655 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 127.3(6) . . ?
O2 C1 C2 117.2(6) . . ?
O1 C1 C2 115.3(6) . . ?
N1 C2 C3 110.1(5) . . ?
N1 C2 C1 108.0(5) . . ?
C3 C2 C1 108.8(5) . . ?
N1 C2 H2 110.0 . . ?
C3 C2 H2 110.0 . . ?
C1 C2 H2 110.0 . . ?
O3 C3 C2 107.0(5) . . ?
O3 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
O3 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.106

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_vv138
_database_code_depnum_ccdc_archive 'CCDC 1567559'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H6 Co N O6 P'
_chemical_formula_sum            'C3 H6 Co N O6 P'
_chemical_formula_weight         241.99

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   5.202(4)
_cell_length_b                   7.7413(4)
_cell_length_c                   17.7009(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     712.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1169
_cell_measurement_theta_min      4.8580
_cell_measurement_theta_max      27.0330

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2931
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.496
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             1168
_reflns_number_gt                1047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.517
_reflns_Friedel_fraction_max     0.816
_reflns_Friedel_fraction_full    0.796

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 348 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         1168
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 -0.18670(14) -0.98164(9) -0.32823(4) 0.0155(2) Uani 1 1 d . . . . .
P1 P -0.3118(3) -0.67629(16) -0.22608(7) 0.0129(3) Uani 1 1 d . . . . .
O1 O -0.2061(8) -0.9877(6) 0.06565(19) 0.0295(10) Uani 1 1 d . . . . .
O2 O -0.5485(9) -1.1175(6) 0.0155(2) 0.0301(11) Uani 1 1 d . . . . .
O3 O -0.2366(7) -0.8426(4) -0.1760(2) 0.0210(10) Uani 1 1 d . . . . .
O4 O -0.2255(7) -0.7314(4) -0.30421(19) 0.0173(9) Uani 1 1 d . . . . .
O5 O -0.5992(7) -0.6522(5) -0.2227(2) 0.0189(9) Uani 1 1 d . . . . .
O6 O -0.1719(7) -0.5222(5) -0.1944(2) 0.0203(8) Uani 1 1 d . . . . .
N1 N -0.2930(10) -1.1691(5) -0.1152(2) 0.0183(11) Uani 1 1 d . . . . .
H1A H -0.2218 -1.1568 -0.1606 0.022 Uiso 1 1 calc R U . . .
H1B H -0.4633 -1.1727 -0.1198 0.022 Uiso 1 1 calc R U . . .
H1C H -0.2379 -1.2669 -0.0942 0.022 Uiso 1 1 calc R U . . .
C1 C -0.3371(13) -1.0475(6) 0.0119(3) 0.0177(13) Uani 1 1 d . . . . .
C2 C -0.2199(10) -1.0213(7) -0.0667(3) 0.0158(12) Uani 1 1 d . . . . .
H2 H -0.0323 -1.0136 -0.0630 0.019 Uiso 1 1 calc R U . . .
C3 C -0.3285(15) -0.8543(7) -0.1001(3) 0.0260(14) Uani 1 1 d . . . . .
H3A H -0.5149 -0.8568 -0.0995 0.031 Uiso 1 1 calc R U . . .
H3B H -0.2709 -0.7555 -0.0710 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 1.934(4) 4_544 ?
Co1 O5 1.949(4) 4_444 ?
Co1 O1 1.974(3) 2_434 ?
Co1 O4 1.994(3) . ?
P1 O6 1.506(4) . ?
P1 O5 1.508(4) . ?
P1 O4 1.515(4) . ?
P1 O3 1.611(4) . ?
O1 C1 1.259(7) . ?
O1 Co1 1.974(3) 2_435 ?
O2 C1 1.228(7) . ?
O3 C3 1.428(7) . ?
O5 Co1 1.949(4) 4_454 ?
O6 Co1 1.934(4) 4_554 ?
N1 C2 1.480(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.532(7) . ?
C2 C3 1.530(8) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O5 110.23(16) 4_544 4_444 ?
O6 Co1 O1 116.74(17) 4_544 2_434 ?
O5 Co1 O1 101.38(17) 4_444 2_434 ?
O6 Co1 O4 102.20(15) 4_544 . ?
O5 Co1 O4 120.13(16) 4_444 . ?
O1 Co1 O4 106.93(17) 2_434 . ?
O6 P1 O5 111.5(2) . . ?
O6 P1 O4 114.8(2) . . ?
O5 P1 O4 111.4(2) . . ?
O6 P1 O3 108.1(2) . . ?
O5 P1 O3 108.5(2) . . ?
O4 P1 O3 101.9(2) . . ?
C1 O1 Co1 121.5(4) . 2_435 ?
C3 O3 P1 119.1(4) . . ?
P1 O4 Co1 119.9(2) . . ?
P1 O5 Co1 132.0(2) . 4_454 ?
P1 O6 Co1 132.2(2) . 4_554 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 127.4(5) . . ?
O2 C1 C2 117.5(5) . . ?
O1 C1 C2 115.0(5) . . ?
N1 C2 C3 109.6(4) . . ?
N1 C2 C1 108.7(4) . . ?
C3 C2 C1 108.4(4) . . ?
N1 C2 H2 110.0 . . ?
C3 C2 H2 110.0 . . ?
C1 C2 H2 110.0 . . ?
O3 C3 C2 107.1(5) . . ?
O3 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
O3 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.110

_shelxl_version_number           2014/6

