# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_dpzca_0p4gpa
_database_code_depnum_ccdc_archive 'CCDC 1404670'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 Co N10 O4'
_chemical_formula_weight         515.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.610(5)
_cell_length_b                   27.630(14)
_cell_length_c                   8.444(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.66(3)
_cell_angle_gamma                90
_cell_volume                     2008(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    933
_cell_measurement_theta_min      1.815
_cell_measurement_theta_max      14.143

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.218
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Dera, P.; Zhuravlev, K.; Prakapenka, V.; Rivers, M. L.; Finkelstein, G. J.; Grubor-Urosevic, O.; Tschauner, O.; Clark, S. M.; Downs, R. T. High Press. Res. 2013, 33, 466'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.4133
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS Berkeley beamline 12.2.2'
_diffrn_measurement_device_type  'ALS Berkeley'
_diffrn_measurement_method       'MAR345 image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            933
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         14.666
_diffrn_reflns_theta_full        14.358
_diffrn_measured_fraction_theta_max 0.150
_diffrn_measured_fraction_theta_full 0.159
_diffrn_reflns_Laue_measured_fraction_max 0.150
_diffrn_reflns_Laue_measured_fraction_full 0.159
_diffrn_reflns_point_group_measured_fraction_max 0.150
_diffrn_reflns_point_group_measured_fraction_full 0.159
_reflns_number_total             580
_reflns_number_gt                562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Data scaling program used: GSE-ADA/RSV

 PLAT058_ALERT_1_A Maximum Transmission Factor Missing ...
 .........          ?      
 PLAT059_ALERT_1_A Minimum Transmission Factor Missing ...
 .........          ?      
 Tmax and Tmin values based upon crystal size are absolutely meaningless,
 as most of the actual data scaling corrections were due to the DAC
 and the pressurising fluid and not absorption by the tiny crystal.

 Crystal size: approx. 0.1 x 0.1 x 0.1 mm

 Data scaling program used: GSE-ADA/RSV
 
 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low 
 ....0.159
 The diamond anvil cell severely restricts the number of
 accessible observations, even with using extremely
 short-wavelength radiation (0.40A).
 
 _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       'GSE_ADA/RSV (Dera, 2013)'
_computing_cell_refinement       'GSE_ADA/RSV (Dera, 2013)'
_computing_data_reduction        'GSE_ADA/RSV (Dera, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2008)'
_refine_special_details          
;
The complex [CoII(dpzca)2] crystallises with the entire molecule 
in the asymmetric unit. No solvent. No disorder. 
Due a very low data:parameter ratio all atoms were 
refined isotropically with the exception of Co(1). 
All H-atoms are riding in calculated positions. 
No restraints were required to get a stable refinement.

 PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s)
 ....34
 The limited data:parameter ratio precluded anisotropic refinement
 of non-hydrogen atoms, except cobalt.

 PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds
 ....0.0242 Ang.  
 This is an ineluctable consequence of low data:parameter ratio.

 PLAT220_ALERT_2_C Large Non-Solvent  N     Ueq(max)/Ueq(min) Range
 ... 3.4 Ratio 
 This is a sign that not all material was in the low-spin state.
 Magnetic susceptibility measurements indicate about 20-30% of
 material is in the high-spin state.

 PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for 
 .... N12 Check 
 This is a sign that not all material was in the low-spin state.
 Magnetic susceptibility measurements indicate about 20-30% of
 material is in the high-spin state. Also the limited data:parameter
 ratio and incomplete data cause such effects.

 PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for 
 .... C18 Check 
 The limited data:parameter ratio and not entirely random
 distribution of missing data cause such effects. 

 PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for
 .... C17 Check 
 The limited data:parameter ratio and not entirely random
 distribution of missing data cause such effects.

 PLAT432_ALERT_2_G Short Inter X...Y Contact  O12    ..  C10     
 ....  2.97 Ang.  
 And 2 other PLAT432 Alerts
 This is a consequence of high (0.42 GPa) pressure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)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_number_reflns         580
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.7811(3) 0.62196(8) 0.9076(3) 0.0322(8) Uani 1 1 d . . . . .
N13 N 0.774(2) 0.6927(5) 0.9141(19) 0.032(3) Uiso 1 1 d . . . . .
N3 N 0.778(2) 0.5507(4) 0.8987(16) 0.028(3) Uiso 1 1 d . . . . .
C10 C 0.651(2) 0.6468(7) 0.581(2) 0.045(6) Uiso 1 1 d . . . . .
H10 H 0.6581 0.6793 0.6089 0.054 Uiso 1 1 calc R U . . .
C4 C 0.881(2) 0.5604(6) 1.1549(19) 0.031(5) Uiso 1 1 d . . . . .
N4 N 0.5873(19) 0.5879(6) 0.3852(16) 0.050(5) Uiso 1 1 d . . . . .
C1 C 0.928(2) 0.6372(6) 1.236(2) 0.034(5) Uiso 1 1 d . . . . .
H1 H 0.9255 0.6703 1.2169 0.040 Uiso 1 1 calc R U . . .
N15 N 0.5518(17) 0.6334(5) 1.0032(14) 0.022(4) Uiso 1 1 d . . . . .
C7 C 0.675(2) 0.5637(6) 0.6416(18) 0.027(5) Uiso 1 1 d . . . . .
C6 C 0.716(2) 0.5279(7) 0.762(2) 0.039(5) Uiso 1 1 d . . . . .
C5 C 0.822(2) 0.5270(6) 1.0341(19) 0.032(5) Uiso 1 1 d . . . . .
C8 C 0.623(2) 0.5540(7) 0.490(2) 0.041(5) Uiso 1 1 d . . . . .
H8 H 0.6130 0.5218 0.4598 0.049 Uiso 1 1 calc R U . . .
C2 C 0.984(2) 0.6221(8) 1.378(2) 0.046(5) Uiso 1 1 d . . . . .
H2 H 1.0151 0.6452 1.4529 0.055 Uiso 1 1 calc R U . . .
C3 C 0.938(2) 0.5449(7) 1.305(2) 0.049(6) Uiso 1 1 d . . . . .
H3 H 0.9354 0.5120 1.3287 0.059 Uiso 1 1 calc R U . . .
C9 C 0.597(2) 0.6325(7) 0.429(2) 0.040(5) Uiso 1 1 d . . . . .
H9 H 0.5677 0.6565 0.3571 0.048 Uiso 1 1 calc R U . . .
N1 N 0.8742(19) 0.6077(5) 1.1219(16) 0.032(4) Uiso 1 1 d . . . . .
N5 N 0.6915(17) 0.6117(5) 0.6851(16) 0.033(4) Uiso 1 1 d . . . . .
N2 N 0.9973(18) 0.5759(5) 1.4157(17) 0.042(4) Uiso 1 1 d . . . . .
O1 O 0.8142(14) 0.4823(4) 1.0599(12) 0.047(4) Uiso 1 1 d . . . . .
O2 O 0.7003(18) 0.4849(5) 0.7394(14) 0.063(4) Uiso 1 1 d . . . . .
N11 N 1.0062(18) 0.6403(5) 0.8147(18) 0.039(4) Uiso 1 1 d . . . . .
N14 N 0.276(2) 0.6659(7) 1.1282(18) 0.054(5) Uiso 1 1 d . . . . .
N12 N 1.268(2) 0.6829(8) 0.692(2) 0.075(6) Uiso 1 1 d . . . . .
C17 C 0.516(2) 0.6798(6) 1.0082(18) 0.024(4) Uiso 1 1 d . . . . .
C14 C 1.023(2) 0.6896(7) 0.816(2) 0.042(5) Uiso 1 1 d . . . . .
C19 C 0.309(2) 0.6193(8) 1.1151(19) 0.046(5) Uiso 1 1 d . . . . .
H19 H 0.2364 0.5968 1.1480 0.055 Uiso 1 1 calc R U . . .
C18 C 0.380(3) 0.6980(8) 1.079(2) 0.056(6) Uiso 1 1 d . . . . .
H18 H 0.3633 0.7310 1.0906 0.067 Uiso 1 1 calc R U . . .
C16 C 0.633(2) 0.7145(8) 0.953(2) 0.046(6) Uiso 1 1 d . . . . .
C15 C 0.898(3) 0.7193(8) 0.872(2) 0.049(6) Uiso 1 1 d . . . . .
C11 C 1.124(2) 0.6145(8) 0.760(2) 0.050(5) Uiso 1 1 d . . . . .
H11 H 1.1204 0.5809 0.7667 0.060 Uiso 1 1 calc R U . . .
C20 C 0.450(2) 0.6025(6) 1.053(2) 0.031(5) Uiso 1 1 d . . . . .
H20 H 0.4700 0.5694 1.0483 0.038 Uiso 1 1 calc R U . . .
C13 C 1.159(3) 0.7107(8) 0.753(2) 0.050(6) Uiso 1 1 d . . . . .
H13 H 1.1720 0.7441 0.7557 0.060 Uiso 1 1 calc R U . . .
C12 C 1.253(3) 0.6368(8) 0.694(2) 0.053(6) Uiso 1 1 d . . . . .
H12 H 1.3303 0.6176 0.6511 0.063 Uiso 1 1 calc R U . . .
O12 O 0.6014(19) 0.7573(6) 0.9300(16) 0.078(5) Uiso 1 1 d . . . . .
O11 O 0.9256(19) 0.7626(6) 0.8929(16) 0.075(5) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0402(17) 0.0201(15) 0.0361(13) 0.0058(14) -0.0038(11) -0.0016(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N13 1.957(13) . ?
Co1 N3 1.972(11) . ?
Co1 N1 1.997(13) . ?
Co1 N5 2.030(13) . ?
Co1 N11 2.172(18) . ?
Co1 N15 2.177(16) . ?
N13 C15 1.35(3) . ?
N13 C16 1.40(3) . ?
N3 C5 1.360(18) . ?
N3 C6 1.407(18) . ?
C10 N5 1.35(2) . ?
C10 C9 1.41(2) . ?
C10 H10 0.9300 . ?
C4 N1 1.335(18) . ?
C4 C3 1.41(2) . ?
C4 C5 1.46(2) . ?
N4 C9 1.29(2) . ?
N4 C8 1.321(19) . ?
C1 N1 1.337(17) . ?
C1 C2 1.35(2) . ?
C1 H1 0.9300 . ?
N15 C20 1.30(2) . ?
N15 C17 1.318(18) . ?
C7 C8 1.37(2) . ?
C7 N5 1.382(18) . ?
C7 C6 1.454(19) . ?
C6 O2 1.210(18) . ?
C5 O1 1.257(18) . ?
C8 H8 0.9300 . ?
C2 N2 1.32(2) . ?
C2 H2 0.9300 . ?
C3 N2 1.358(19) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
N11 C11 1.33(2) . ?
N11 C14 1.37(2) . ?
N14 C19 1.32(2) . ?
N14 C18 1.33(3) . ?
N12 C12 1.28(2) . ?
N12 C13 1.33(3) . ?
C17 C18 1.43(3) . ?
C17 C16 1.48(3) . ?
C14 C13 1.43(3) . ?
C14 C15 1.44(3) . ?
C19 C20 1.42(3) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C16 O12 1.23(2) . ?
C15 O11 1.23(2) . ?
C11 C12 1.40(3) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?

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
N13 Co1 N3 177.5(7) . . ?
N13 Co1 N1 100.6(6) . . ?
N3 Co1 N1 80.9(5) . . ?
N13 Co1 N5 98.9(6) . . ?
N3 Co1 N5 79.7(5) . . ?
N1 Co1 N5 160.5(5) . . ?
N13 Co1 N11 78.8(7) . . ?
N3 Co1 N11 103.3(7) . . ?
N1 Co1 N11 92.0(6) . . ?
N5 Co1 N11 91.0(6) . . ?
N13 Co1 N15 79.4(7) . . ?
N3 Co1 N15 98.5(6) . . ?
N1 Co1 N15 92.2(6) . . ?
N5 Co1 N15 92.2(6) . . ?
N11 Co1 N15 158.2(5) . . ?
C15 N13 C16 121.6(18) . . ?
C15 N13 Co1 120.6(18) . . ?
C16 N13 Co1 117.6(15) . . ?
C5 N3 C6 124.4(13) . . ?
C5 N3 Co1 116.4(11) . . ?
C6 N3 Co1 118.8(10) . . ?
N5 C10 C9 117.6(18) . . ?
N5 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N1 C4 C3 119.8(15) . . ?
N1 C4 C5 117.4(14) . . ?
C3 C4 C5 122.7(15) . . ?
C9 N4 C8 118.1(15) . . ?
N1 C1 C2 124.2(18) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C20 N15 C17 117.9(18) . . ?
C20 N15 Co1 130.7(14) . . ?
C17 N15 Co1 111.4(11) . . ?
C8 C7 N5 117.7(15) . . ?
C8 C7 C6 125.9(15) . . ?
N5 C7 C6 116.4(13) . . ?
O2 C6 N3 127.3(16) . . ?
O2 C6 C7 122.2(15) . . ?
N3 C6 C7 110.5(14) . . ?
O1 C5 N3 127.2(14) . . ?
O1 C5 C4 121.3(14) . . ?
N3 C5 C4 111.5(15) . . ?
N4 C8 C7 123.5(16) . . ?
N4 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N2 C2 C1 122.7(19) . . ?
N2 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
N2 C3 C4 122.6(16) . . ?
N2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N4 C9 C10 123.3(18) . . ?
N4 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C4 N1 C1 115.7(14) . . ?
C4 N1 Co1 113.4(10) . . ?
C1 N1 Co1 130.9(11) . . ?
C10 N5 C7 119.6(14) . . ?
C10 N5 Co1 125.9(12) . . ?
C7 N5 Co1 114.5(10) . . ?
C2 N2 C3 114.8(14) . . ?
C11 N11 C14 117(2) . . ?
C11 N11 Co1 134.1(16) . . ?
C14 N11 Co1 108.9(11) . . ?
C19 N14 C18 118(3) . . ?
C12 N12 C13 120(2) . . ?
N15 C17 C18 123.3(16) . . ?
N15 C17 C16 117.5(19) . . ?
C18 C17 C16 118.8(19) . . ?
N11 C14 C13 119.4(19) . . ?
N11 C14 C15 119(2) . . ?
C13 C14 C15 121(2) . . ?
N14 C19 C20 122.7(19) . . ?
N14 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
N14 C18 C17 118(2) . . ?
N14 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
O12 C16 N13 124.6(19) . . ?
O12 C16 C17 121.7(19) . . ?
N13 C16 C17 113(2) . . ?
O11 C15 N13 130(2) . . ?
O11 C15 C14 117(2) . . ?
N13 C15 C14 112(2) . . ?
N11 C11 C12 122(3) . . ?
N11 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N15 C20 C19 119.8(19) . . ?
N15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N12 C13 C14 120(2) . . ?
N12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N12 C12 C11 121(2) . . ?
N12 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N3 C6 O2 -5(4) . . . . ?
Co1 N3 C6 O2 -177.4(16) . . . . ?
C5 N3 C6 C7 177.3(17) . . . . ?
Co1 N3 C6 C7 5(2) . . . . ?
C8 C7 C6 O2 -3(3) . . . . ?
N5 C7 C6 O2 177.2(17) . . . . ?
C8 C7 C6 N3 174(2) . . . . ?
N5 C7 C6 N3 -5(2) . . . . ?
C6 N3 C5 O1 0(4) . . . . ?
Co1 N3 C5 O1 172.6(16) . . . . ?
C6 N3 C5 C4 -179.7(17) . . . . ?
Co1 N3 C5 C4 -7(2) . . . . ?
N1 C4 C5 O1 -175.1(17) . . . . ?
C3 C4 C5 O1 2(3) . . . . ?
N1 C4 C5 N3 5(2) . . . . ?
C3 C4 C5 N3 -178(2) . . . . ?
C9 N4 C8 C7 -2(3) . . . . ?
N5 C7 C8 N4 -1(3) . . . . ?
C6 C7 C8 N4 179.7(17) . . . . ?
N1 C1 C2 N2 2(3) . . . . ?
N1 C4 C3 N2 -5(3) . . . . ?
C5 C4 C3 N2 178.4(18) . . . . ?
C8 N4 C9 C10 3(3) . . . . ?
N5 C10 C9 N4 -1(3) . . . . ?
C3 C4 N1 C1 2(3) . . . . ?
C5 C4 N1 C1 178.9(16) . . . . ?
C3 C4 N1 Co1 -177.3(17) . . . . ?
C5 C4 N1 Co1 0(2) . . . . ?
C2 C1 N1 C4 -1(3) . . . . ?
C2 C1 N1 Co1 178.1(16) . . . . ?
C9 C10 N5 C7 -2(3) . . . . ?
C9 C10 N5 Co1 177.1(15) . . . . ?
C8 C7 N5 C10 3(2) . . . . ?
C6 C7 N5 C10 -177.7(16) . . . . ?
C8 C7 N5 Co1 -176.5(17) . . . . ?
C6 C7 N5 Co1 3.1(17) . . . . ?
C1 C2 N2 C3 -5(2) . . . . ?
C4 C3 N2 C2 6(3) . . . . ?
C20 N15 C17 C18 6(2) . . . . ?
Co1 N15 C17 C18 -174.0(13) . . . . ?
C20 N15 C17 C16 179.5(15) . . . . ?
Co1 N15 C17 C16 -0.6(17) . . . . ?
C11 N11 C14 C13 3(3) . . . . ?
Co1 N11 C14 C13 -177.2(14) . . . . ?
C11 N11 C14 C15 179.4(17) . . . . ?
Co1 N11 C14 C15 -1(2) . . . . ?
C18 N14 C19 C20 1(2) . . . . ?
C19 N14 C18 C17 3(3) . . . . ?
N15 C17 C18 N14 -7(3) . . . . ?
C16 C17 C18 N14 179.9(14) . . . . ?
C15 N13 C16 O12 11(3) . . . . ?
Co1 N13 C16 O12 -164.3(13) . . . . ?
C15 N13 C16 C17 -175.1(15) . . . . ?
Co1 N13 C16 C17 9(2) . . . . ?
N15 C17 C16 O12 168.6(14) . . . . ?
C18 C17 C16 O12 -18(3) . . . . ?
N15 C17 C16 N13 -5(2) . . . . ?
C18 C17 C16 N13 168.3(16) . . . . ?
C16 N13 C15 O11 18(3) . . . . ?
Co1 N13 C15 O11 -166.4(15) . . . . ?
C16 N13 C15 C14 -171.7(16) . . . . ?
Co1 N13 C15 C14 4(2) . . . . ?
N11 C14 C15 O11 169.8(14) . . . . ?
C13 C14 C15 O11 -14(3) . . . . ?
N11 C14 C15 N13 -2(3) . . . . ?
C13 C14 C15 N13 174.7(16) . . . . ?
C14 N11 C11 C12 -6(3) . . . . ?
Co1 N11 C11 C12 174.6(11) . . . . ?
C17 N15 C20 C19 -2(2) . . . . ?
Co1 N15 C20 C19 178.1(9) . . . . ?
N14 C19 C20 N15 -2(2) . . . . ?
C12 N12 C13 C14 -3(3) . . . . ?
N11 C14 C13 N12 1(3) . . . . ?
C15 C14 C13 N12 -175.2(17) . . . . ?
C13 N12 C12 C11 0(3) . . . . ?
N11 C11 C12 N12 4(3) . . . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.055

_shelx_res_file                  
;

    dpzca_0p4gpa.res created by SHELXL-2014/7


REM     RGM321_0.4GPa in space group P2(1)/c
REM R1 =  0.0387 for    562 Fo > 4sig(Fo)  and  0.0415 for all    580 data
REM    316 parameters refined using      0 restraints
REM Highest difference peak  0.144,  deepest hole -0.175,  1-sigma level  0.037
TITL RGM321_0.4GPa in space group P2(1)/c
CELL 0.4133 8.610 27.63 8.444 90.000 91.66 90.000
ZERR 4.0000 0.0050 0.0140 0.0050 0.000 0.030 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H CO N O
UNIT 80 48 4 40 16
MERG 2
FMAP 2
PLAN 10
TEMP 20
OMIT       0   1   1
OMIT       4  22   0
OMIT      -5  14   4
OMIT       3   4   1
OMIT      -2  13   2
OMIT       6   9   4
OMIT      -2  24   4
OMIT      -5   8   2
OMIT      -3  10   2
OMIT       2   6   4
CONF
WPDB
BOND
BOND    $H
L.S. 10
ACTA
WGHT    0.080200
FVAR       0.34154
CO1   3    0.781080    0.621958    0.907642    11.00000    0.04016    0.02012 =
         0.03612    0.00583   -0.00384   -0.00158
N13   4    0.774026    0.692710    0.914062    11.00000    0.03225
N3    4    0.778245    0.550658    0.898663    11.00000    0.02755
C10   1    0.650899    0.646818    0.581139    11.00000    0.04500
AFIX  43
H10   2    0.658055    0.679334    0.608853    11.00000   -1.20000
AFIX   0
C4    1    0.881316    0.560433    1.154888    11.00000    0.03122
N4    4    0.587258    0.587879    0.385204    11.00000    0.04982
C1    1    0.927559    0.637201    1.236491    11.00000    0.03364
AFIX  43
H1    2    0.925477    0.670322    1.216934    11.00000   -1.20000
AFIX   0
N15   4    0.551775    0.633355    1.003159    11.00000    0.02165
C7    1    0.674959    0.563691    0.641585    11.00000    0.02686
C6    1    0.715657    0.527940    0.762085    11.00000    0.03886
C5    1    0.821558    0.527013    1.034073    11.00000    0.03175
C8    1    0.623338    0.553976    0.490351    11.00000    0.04113
AFIX  43
H8    2    0.613047    0.521772    0.459782    11.00000   -1.20000
AFIX   0
C2    1    0.984058    0.622096    1.378290    11.00000    0.04560
AFIX  43
H2    2    1.015058    0.645165    1.452922    11.00000   -1.20000
AFIX   0
C3    1    0.938307    0.544851    1.304874    11.00000    0.04916
AFIX  43
H3    2    0.935352    0.512006    1.328673    11.00000   -1.20000
AFIX   0
C9    1    0.597327    0.632549    0.429298    11.00000    0.03980
AFIX  43
H9    2    0.567683    0.656467    0.357065    11.00000   -1.20000
AFIX   0
N1    4    0.874225    0.607661    1.121912    11.00000    0.03164
N5    4    0.691534    0.611660    0.685149    11.00000    0.03335
N2    4    0.997252    0.575938    1.415712    11.00000    0.04243
O1    5    0.814210    0.482291    1.059853    11.00000    0.04690
O2    5    0.700345    0.484947    0.739375    11.00000    0.06349
N11   4    1.006243    0.640291    0.814678    11.00000    0.03877
N14   4    0.275749    0.665857    1.128229    11.00000    0.05422
N12   4    1.267964    0.682871    0.691648    11.00000    0.07527
C17   1    0.516454    0.679750    1.008170    11.00000    0.02402
C14   1    1.022835    0.689553    0.815867    11.00000    0.04196
C19   1    0.308799    0.619336    1.115148    11.00000    0.04589
AFIX  43
H19   2    0.236361    0.596758    1.147954    11.00000   -1.20000
AFIX   0
C18   1    0.379507    0.697964    1.079095    11.00000    0.05610
AFIX  43
H18   2    0.363326    0.731043    1.090575    11.00000   -1.20000
AFIX   0
C16   1    0.633074    0.714465    0.952561    11.00000    0.04632
C15   1    0.898193    0.719293    0.872023    11.00000    0.04895
C11   1    1.124016    0.614487    0.760453    11.00000    0.05014
AFIX  43
H11   2    1.120430    0.580902    0.766671    11.00000   -1.20000
AFIX   0
C20   1    0.449966    0.602473    1.053237    11.00000    0.03133
AFIX  43
H20   2    0.469952    0.569438    1.048337    11.00000   -1.20000
AFIX   0
C13   1    1.159154    0.710682    0.753331    11.00000    0.05014
AFIX  43
H13   2    1.172023    0.744096    0.755703    11.00000   -1.20000
AFIX   0
C12   1    1.253419    0.636753    0.694147    11.00000    0.05287
AFIX  43
H12   2    1.330315    0.617592    0.651066    11.00000   -1.20000
AFIX   0
O12   5    0.601444    0.757273    0.930031    11.00000    0.07751
O11   5    0.925583    0.762608    0.892897    11.00000    0.07541
HKLF 4

REM  RGM321_0.4GPa in space group P2(1)/c
REM R1 =  0.0576 for     562 Fo > 4sig(Fo)  and  0.0599 for all     580 data
REM    146 parameters refined using      0 restraints

END

WGHT      0.0802      0.0000

REM Highest difference peak  0.273,  deepest hole -0.214,  1-sigma level  0.055
Q1    1   0.9299  0.4800  0.9948  11.00000  0.05    0.27
Q2    1   0.9591  0.6669  1.1838  11.00000  0.05    0.24
Q3    1   0.4713  0.5282  0.8326  11.00000  0.05    0.20
Q4    1   0.7334  0.6961  0.8503  11.00000  0.05    0.20
Q5    1   0.3458  0.6976  1.0144  11.00000  0.05    0.19
Q6    1   1.3722  0.5808  0.5612  11.00000  0.05    0.19
Q7    1   1.0928  0.7820  0.8917  11.00000  0.05    0.19
Q8    1   0.6061  0.4799  0.8022  11.00000  0.05    0.18
Q9    1   1.0286  0.6227  1.5227  11.00000  0.05    0.18
Q10   1   0.7310  0.6880  0.5840  11.00000  0.05    0.18
;
_shelx_res_checksum              50654
####################################################################### 
# 
# 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_dzpca_1p78_p21-c
_database_code_depnum_ccdc_archive 'CCDC 1404671'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 Co N10 O4'
_chemical_formula_weight         515.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.556(5)
_cell_length_b                   26.630(14)
_cell_length_c                   8.130(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.80(3)
_cell_angle_gamma                90
_cell_volume                     1852.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    822
_cell_measurement_theta_min      1.592
_cell_measurement_theta_max      12.127

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Dera, P.; Zhuravlev, K.; Prakapenka, V.; Rivers, M. L.; Finkelstein, G. J.; Grubor-Urosevic, O.; Tschauner, O.; Clark, S. M.; Downs, R. T. High Press. Res. 2013, 33, 466'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.4133
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS Berkeley beamline 12.2.2'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            822
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         12.537
_diffrn_reflns_theta_full        12.537
_diffrn_measured_fraction_theta_max 0.177
_diffrn_measured_fraction_theta_full 0.182
_diffrn_reflns_Laue_measured_fraction_max 0.177
_diffrn_reflns_Laue_measured_fraction_full 0.182
_diffrn_reflns_point_group_measured_fraction_max 0.177
_diffrn_reflns_point_group_measured_fraction_full 0.182
_reflns_number_total             273
_reflns_number_gt                268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5252
 The diamond anvil cell severely restricts the number of accessible
 observations, even with using extremely short-wavelength radiation (0.40 A). The data set collected only just falls below this arbitrary threshold.

 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low 
 .... 0.182 Note  
 The diamond anvil cell severely restricts the number of accessible
 observations, even with using extremely short-wavelength radiation (0.40 A).  We were also unlucky with crystal orientation. The structure was refined  with strong restraints on geometry. These restraints were 
validated by applying them in refinement of the 0.42 GPa structure, where insignificant differences were observed in derived parameters resulting 
from refinements with and without restraints.
 
 
 
 PLAT058_ALERT_1_A Maximum Transmission Factor Missing ...
 .........          ?      
 PLAT059_ALERT_1_A Minimum Transmission Factor Missing ...
 .........          ?      
 Tmax and Tmin values based upon crystal size are absolutely meaningless,
 as most of the actual data scaling corrections were due to the DAC
 and the pressurising fluid and not absorption by the tiny crystal.
 
 Crystal size: approx. 0.1 x 0.1 x 0.1 mm

 Data scaling program used: GSE-ADA/RSV
 
 _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       'GSE_ADA/RSV (Dera, 2013)'
_computing_cell_refinement       'GSE_ADA/RSV (Dera, 2013)'
_computing_data_reduction        'GSE_ADA/RSV (Dera, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.

The complex [CoII(dpzca)2] crystallises with the entire molecule 
in the asymmetric unit. No solvent. No disorder. 
Due a very low data:parameter ratio all atoms were refined isotropically. 
Additionally restraints were required in order to get a stable refinement.
DFIX was used to restrain the C-C (1.40 A) and C-N (1.35 A) bond lengths 
between adjacent atoms in all four pyrazine rings. 
SADI was used to restrain the distances between non-adjacent atoms 
in all four pyrazine rings to be approximately equal. 
FLAT was used to restrain all four pyrazine rings to a plane. 
Both imide functionalities were also restrained into a plane 
using FLAT and the C-O (1.22 A) and C-N (1.37 A) bonds were restrained using DFIX.
Additionally SADI was used to restrain the imide O to imide N 
distances to be approximately equal on both ligand strands. 
The Co-N distances on trans donors were also restrained 
to be approximately equal using SADI. 
The twin law TWIN -100 0-10 001 was used to allow for twinning (BASF 0.07624). 
All H-atoms are riding in calculated positions. 
Note that an exactly parallel refinement of the 0.42 GPa dataset 
using the restraints employed here gave bond lengths and angles 
insignificantly different to that which was observed without the restraints. 
This provides evidence that the large number of restraints 
required to get a stable refinement at 1.78 GPa does not produce any artifacts. 

 REFNR01_ALERT_3_A  Ratio of reflections to parameters is < 6 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5252
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   1.9362
 The diamond anvil cell severely restricts the number of accessible observations,
 even with using extremely short-wavelength radiation (0.40 A). We were also
 unlucky with crystal orientation. The structure was refined with strong restraints
 on geometry. These restraints were validated by applying then in refinement of
 the 0.42 GPa structure, where insignificant differences were observed in derived
 parameters resulting from refinements with and without restraints.

 PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s)
 .... 35 Report
 The very limited data:parameter ratio precluded anisotropic refinement of non-hydrogen
 atoms, including cobalt.

 PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds
 ....  0.0383 Ang.  
 Ineluctable consequence of low data:parameter ratio.
 
 RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.103
 Not of concern, as this is commensurate with the intrinsic quality of the data (Rint)

 RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.28
 Not of concern, as this is commensurate with the intrinsic quality of the data (Rint).

 RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.121
 Ultra-high pressure data collection in diamond anvil cell with hydrostatic fluid and
 ruby spheres, whose occasional reflections may coincide with those from the material
 of interest. Rint lies only just outside arbitrary threshold value.

 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 
 .... 0.121 Report
 Ultra-high pressure data collection in diamond anvil cell with hydrostatic fluid and
 ruby spheres, whose occasional reflections may coincide with those form the material
 of interest. Rint lies only just outside arbitrary threshold value.

 PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25)
 .... 0.29 
 Not of concern, as this is commensurate with the intrinsic quality of the data (Rint).

 PLAT411_ALERT_2_C Short Inter H...H Contact  H13    ..  H18     ..       2.06 Ang.
 This is a consequence of the ultra-high pressure (1.78 GPa).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+286.1566P] 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_number_reflns         273
_refine_ls_number_parameters     141
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.2870
_refine_ls_wR_factor_gt          0.2863
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.003
_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 0.8047(11) 0.6184(3) 0.864(2) 0.023(3) Uiso 1 1 d D . . . .
N13 N 0.801(3) 0.6910(9) 0.856(7) 0.012(7) Uiso 1 1 d D U . . .
N3 N 0.794(4) 0.5474(11) 0.868(3) 0.021(8) Uiso 1 1 d D U . . .
C10 C 0.680(3) 0.6407(11) 0.532(4) 0.016(9) Uiso 1 1 d D U . . .
H10 H 0.6945 0.6745 0.5569 0.020 Uiso 1 1 calc R U . . .
C4 C 0.898(2) 0.5589(10) 1.132(4) 0.029(9) Uiso 1 1 d D U . . .
N4 N 0.602(3) 0.5813(12) 0.334(4) 0.024(9) Uiso 1 1 d D U . . .
C1 C 0.959(2) 0.6391(11) 1.182(4) 0.032(10) Uiso 1 1 d D U . . .
H1 H 0.9629 0.6725 1.1483 0.039 Uiso 1 1 calc R U . . .
N15 N 0.569(3) 0.6348(9) 0.940(4) 0.012(9) Uiso 1 1 d D U . . .
C7 C 0.6916(17) 0.5597(9) 0.604(3) 0.019(8) Uiso 1 1 d D U . . .
C6 C 0.731(3) 0.5219(8) 0.737(4) 0.022(8) Uiso 1 1 d D U . . .
C5 C 0.830(3) 0.5219(9) 1.010(3) 0.028(9) Uiso 1 1 d D U . . .
C8 C 0.636(2) 0.5458(11) 0.448(4) 0.022(9) Uiso 1 1 d D U . . .
H8 H 0.6213 0.5120 0.4230 0.026 Uiso 1 1 calc R U . . .
C2 C 1.017(2) 0.6289(12) 1.340(4) 0.037(11) Uiso 1 1 d D U . . .
H2 H 1.0565 0.6542 1.4076 0.044 Uiso 1 1 calc R U . . .
C3 C 0.953(3) 0.5454(11) 1.288(4) 0.035(10) Uiso 1 1 d D U . . .
H3 H 0.9490 0.5121 1.3220 0.042 Uiso 1 1 calc R U . . .
C9 C 0.624(3) 0.6300(11) 0.373(4) 0.020(10) Uiso 1 1 d D U . . .
H9 H 0.6020 0.6555 0.2977 0.024 Uiso 1 1 calc R U . . .
N1 N 0.898(2) 0.6062(11) 1.072(3) 0.028(10) Uiso 1 1 d D U . . .
N5 N 0.716(3) 0.6077(10) 0.652(4) 0.019(8) Uiso 1 1 d D U . . .
N2 N 1.012(3) 0.5807(12) 1.391(4) 0.037(11) Uiso 1 1 d D U . . .
O1 O 0.818(4) 0.4782(9) 1.052(5) 0.045(13) Uiso 1 1 d D U . . .
O2 O 0.697(5) 0.4778(9) 0.713(5) 0.037(12) Uiso 1 1 d D U . . .
N11 N 1.030(2) 0.6341(9) 0.758(3) 0.024(9) Uiso 1 1 d D U . . .
N14 N 0.288(3) 0.6726(10) 1.074(5) 0.015(9) Uiso 1 1 d D U . . .
N12 N 1.290(4) 0.6746(10) 0.591(6) 0.036(10) Uiso 1 1 d D U . . .
C17 C 0.539(2) 0.6842(8) 0.956(2) 0.012(8) Uiso 1 1 d D U . . .
C14 C 1.061(2) 0.6838(9) 0.752(4) 0.021(8) Uiso 1 1 d D U . . .
C19 C 0.310(3) 0.6225(10) 1.062(6) 0.014(9) Uiso 1 1 d D U . . .
H19 H 0.2343 0.5999 1.0964 0.017 Uiso 1 1 calc R U . . .
C18 C 0.402(3) 0.7038(10) 1.022(3) 0.015(9) Uiso 1 1 d D U . . .
H18 H 0.3883 0.7383 1.0292 0.018 Uiso 1 1 calc R U . . .
C16 C 0.669(3) 0.7173(7) 0.896(5) 0.013(8) Uiso 1 1 d D U . . .
C15 C 0.943(3) 0.7149(8) 0.844(6) 0.017(8) Uiso 1 1 d D U . . .
C11 C 1.136(3) 0.6068(11) 0.676(3) 0.030(10) Uiso 1 1 d D U . . .
H11 H 1.1215 0.5722 0.6756 0.036 Uiso 1 1 calc R U . . .
C20 C 0.451(3) 0.6062(10) 0.995(5) 0.013(9) Uiso 1 1 d D U . . .
H20 H 0.4643 0.5716 0.9870 0.015 Uiso 1 1 calc R U . . .
C13 C 1.189(4) 0.7045(10) 0.670(6) 0.028(9) Uiso 1 1 d D U . . .
H13 H 1.2037 0.7391 0.6706 0.034 Uiso 1 1 calc R U . . .
C12 C 1.267(3) 0.6244(11) 0.592(4) 0.036(10) Uiso 1 1 d D U . . .
H12 H 1.3340 0.6026 0.5382 0.043 Uiso 1 1 calc R U . . .
O12 O 0.645(4) 0.7618(8) 0.877(9) 0.023(7) Uiso 1 1 d D U . . .
O11 O 0.966(4) 0.7601(9) 0.854(8) 0.023(7) Uiso 1 1 d D 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 N5 1.89(2) . ?
Co1 N1 1.89(2) . ?
Co1 N3 1.90(3) . ?
Co1 N13 1.93(2) . ?
Co1 N15 2.159(18) . ?
Co1 N11 2.161(18) . ?
N13 C16 1.370(10) . ?
N13 C15 1.374(9) . ?
N3 C5 1.368(9) . ?
N3 C6 1.370(9) . ?
C10 N5 1.349(9) . ?
C10 C9 1.400(8) . ?
C4 N1 1.350(9) . ?
C4 C3 1.399(9) . ?
C4 C5 1.507(10) . ?
N4 C9 1.348(8) . ?
N4 C8 1.350(8) . ?
C1 N1 1.349(9) . ?
C1 C2 1.400(8) . ?
N15 C17 1.347(9) . ?
N15 C20 1.349(9) . ?
C7 N5 1.351(9) . ?
C7 C8 1.400(9) . ?
C7 C6 1.510(10) . ?
C6 O2 1.222(9) . ?
C5 O1 1.220(9) . ?
C2 N2 1.349(8) . ?
C3 N2 1.350(8) . ?
N11 C14 1.351(9) . ?
N11 C11 1.351(9) . ?
N14 C19 1.349(7) . ?
N14 C18 1.350(8) . ?
N12 C13 1.349(8) . ?
N12 C12 1.350(8) . ?
C17 C18 1.400(9) . ?
C17 C16 1.505(10) . ?
C14 C13 1.400(9) . ?
C14 C15 1.515(10) . ?
C19 C20 1.400(8) . ?
C16 O12 1.215(9) . ?
C15 O11 1.222(9) . ?
C11 C12 1.398(7) . ?

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
N5 Co1 N1 161.3(14) . . ?
N5 Co1 N3 81.2(9) . . ?
N1 Co1 N3 80.3(10) . . ?
N5 Co1 N13 97(2) . . ?
N1 Co1 N13 102(2) . . ?
N3 Co1 N13 176.3(15) . . ?
N5 Co1 N15 85.9(12) . . ?
N1 Co1 N15 99.4(12) . . ?
N3 Co1 N15 98.7(14) . . ?
N13 Co1 N15 78.1(7) . . ?
N5 Co1 N11 90.9(11) . . ?
N1 Co1 N11 91.2(11) . . ?
N3 Co1 N11 104.0(14) . . ?
N13 Co1 N11 78.9(8) . . ?
N15 Co1 N11 156.2(10) . . ?
C16 N13 C15 121(2) . . ?
C16 N13 Co1 121.0(13) . . ?
C15 N13 Co1 116.9(16) . . ?
C5 N3 C6 120(3) . . ?
C5 N3 Co1 119.9(14) . . ?
C6 N3 Co1 120.0(15) . . ?
N5 C10 C9 128(2) . . ?
N1 C4 C3 124.2(17) . . ?
N1 C4 C5 112(2) . . ?
C3 C4 C5 124(2) . . ?
C9 N4 C8 119.1(19) . . ?
N1 C1 C2 128(2) . . ?
C17 N15 C20 112.0(16) . . ?
C17 N15 Co1 113.9(15) . . ?
C20 N15 Co1 133.6(15) . . ?
N5 C7 C8 124.2(17) . . ?
N5 C7 C6 113(2) . . ?
C8 C7 C6 123(2) . . ?
O2 C6 N3 133(3) . . ?
O2 C6 C7 119(2) . . ?
N3 C6 C7 107.8(17) . . ?
O1 C5 N3 134(2) . . ?
O1 C5 C4 118(2) . . ?
N3 C5 C4 108.1(17) . . ?
N4 C8 C7 120.2(19) . . ?
N2 C2 C1 117(2) . . ?
N2 C3 C4 120.2(19) . . ?
N4 C9 C10 117(2) . . ?
C1 N1 C4 111.9(17) . . ?
C1 N1 Co1 129.3(18) . . ?
C4 N1 Co1 118.6(18) . . ?
C10 N5 C7 111.9(17) . . ?
C10 N5 Co1 130.3(18) . . ?
C7 N5 Co1 117.7(18) . . ?
C2 N2 C3 119.1(19) . . ?
C14 N11 C11 111.9(16) . . ?
C14 N11 Co1 112.5(15) . . ?
C11 N11 Co1 134.8(16) . . ?
C19 N14 C18 119.1(19) . . ?
C13 N12 C12 119.1(19) . . ?
N15 C17 C18 124.3(17) . . ?
N15 C17 C16 113.4(17) . . ?
C18 C17 C16 122.3(16) . . ?
N11 C14 C13 124.1(17) . . ?
N11 C14 C15 112.5(18) . . ?
C13 C14 C15 123.3(18) . . ?
N14 C19 C20 117(2) . . ?
N14 C18 C17 120.2(19) . . ?
O12 C16 N13 128(2) . . ?
O12 C16 C17 119.0(18) . . ?
N13 C16 C17 113.1(14) . . ?
O11 C15 N13 127(2) . . ?
O11 C15 C14 117.7(17) . . ?
N13 C15 C14 112.2(14) . . ?
N11 C11 C12 128(2) . . ?
N15 C20 C19 128(2) . . ?
N12 C13 C14 120.3(19) . . ?
N12 C12 C11 117(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Co1 N3 C5 -173(2) . . . . ?
N1 Co1 N3 C5 9(2) . . . . ?
N15 Co1 N3 C5 -89(2) . . . . ?
N11 Co1 N3 C5 98(2) . . . . ?
N5 Co1 N3 C6 -2(3) . . . . ?
N1 Co1 N3 C6 -179(3) . . . . ?
N15 Co1 N3 C6 82(3) . . . . ?
N11 Co1 N3 C6 -91(3) . . . . ?
C5 N3 C6 O2 -1(6) . . . . ?
Co1 N3 C6 O2 -172(4) . . . . ?
C5 N3 C6 C7 175.4(19) . . . . ?
Co1 N3 C6 C7 4(3) . . . . ?
N5 C7 C6 O2 172(3) . . . . ?
C8 C7 C6 O2 -8(3) . . . . ?
N5 C7 C6 N3 -5(2) . . . . ?
C8 C7 C6 N3 175(2) . . . . ?
C6 N3 C5 O1 0(3) . . . . ?
Co1 N3 C5 O1 171(3) . . . . ?
C6 N3 C5 C4 180(3) . . . . ?
Co1 N3 C5 C4 -9(2) . . . . ?
N1 C4 C5 O1 -177(2) . . . . ?
C3 C4 C5 O1 3(2) . . . . ?
N1 C4 C5 N3 2.6(18) . . . . ?
C3 C4 C5 N3 -177.4(18) . . . . ?
C9 N4 C8 C7 0.0(3) . . . . ?
N5 C7 C8 N4 0.00(16) . . . . ?
C6 C7 C8 N4 180.0(2) . . . . ?
N1 C1 C2 N2 -0.01(16) . . . . ?
N1 C4 C3 N2 0.0(5) . . . . ?
C5 C4 C3 N2 -180.0(3) . . . . ?
C8 N4 C9 C10 0.0(4) . . . . ?
N5 C10 C9 N4 0.0(5) . . . . ?
C2 C1 N1 C4 -0.01(16) . . . . ?
C2 C1 N1 Co1 174.7(17) . . . . ?
C3 C4 N1 C1 0.0(4) . . . . ?
C5 C4 N1 C1 180.0(2) . . . . ?
C3 C4 N1 Co1 -175.3(16) . . . . ?
C5 C4 N1 Co1 4.7(16) . . . . ?
N5 Co1 N1 C1 170(3) . . . . ?
N3 Co1 N1 C1 178.1(12) . . . . ?
N13 Co1 N1 C1 -4.8(12) . . . . ?
N15 Co1 N1 C1 -84.5(12) . . . . ?
N11 Co1 N1 C1 74.1(12) . . . . ?
N5 Co1 N1 C4 -15(4) . . . . ?
N3 Co1 N1 C4 -7.5(16) . . . . ?
N13 Co1 N1 C4 169.6(11) . . . . ?
N15 Co1 N1 C4 89.9(14) . . . . ?
N11 Co1 N1 C4 -111.5(14) . . . . ?
C9 C10 N5 C7 0.0(4) . . . . ?
C9 C10 N5 Co1 175.5(19) . . . . ?
C8 C7 N5 C10 -0.01(15) . . . . ?
C6 C7 N5 C10 180.0(2) . . . . ?
C8 C7 N5 Co1 -176.1(16) . . . . ?
C6 C7 N5 Co1 3.9(16) . . . . ?
N1 Co1 N5 C10 -169(3) . . . . ?
N3 Co1 N5 C10 -176.6(16) . . . . ?
N13 Co1 N5 C10 6.4(13) . . . . ?
N15 Co1 N5 C10 83.9(13) . . . . ?
N11 Co1 N5 C10 -72.5(13) . . . . ?
N1 Co1 N5 C7 7(4) . . . . ?
N3 Co1 N5 C7 -1.3(16) . . . . ?
N13 Co1 N5 C7 -178.3(13) . . . . ?
N15 Co1 N5 C7 -100.8(15) . . . . ?
N11 Co1 N5 C7 102.8(15) . . . . ?
C1 C2 N2 C3 0.0(4) . . . . ?
C4 C3 N2 C2 0.0(5) . . . . ?
C20 N15 C17 C18 0.00(15) . . . . ?
Co1 N15 C17 C18 -172(2) . . . . ?
C20 N15 C17 C16 180.0(2) . . . . ?
Co1 N15 C17 C16 8(2) . . . . ?
C11 N11 C14 C13 0.0(4) . . . . ?
Co1 N11 C14 C13 -171.3(19) . . . . ?
C11 N11 C14 C15 180.0(2) . . . . ?
Co1 N11 C14 C15 8.7(19) . . . . ?
C18 N14 C19 C20 0.0(4) . . . . ?
C19 N14 C18 C17 0.0(3) . . . . ?
N15 C17 C18 N14 0.00(16) . . . . ?
C16 C17 C18 N14 180.0(2) . . . . ?
C15 N13 C16 O12 24(7) . . . . ?
Co1 N13 C16 O12 -170(5) . . . . ?
C15 N13 C16 C17 -162(3) . . . . ?
Co1 N13 C16 C17 4(5) . . . . ?
N15 C17 C16 O12 167(5) . . . . ?
C18 C17 C16 O12 -13(5) . . . . ?
N15 C17 C16 N13 -8(3) . . . . ?
C18 C17 C16 N13 172(3) . . . . ?
C16 N13 C15 O11 -5(4) . . . . ?
Co1 N13 C15 O11 -172(5) . . . . ?
C16 N13 C15 C14 -163(4) . . . . ?
Co1 N13 C15 C14 30(4) . . . . ?
N11 C14 C15 O11 175(4) . . . . ?
C13 C14 C15 O11 -5(4) . . . . ?
N11 C14 C15 N13 -24(3) . . . . ?
C13 C14 C15 N13 156(3) . . . . ?
C14 N11 C11 C12 0.00(15) . . . . ?
Co1 N11 C11 C12 169(2) . . . . ?
C17 N15 C20 C19 0.0(4) . . . . ?
Co1 N15 C20 C19 170(3) . . . . ?
N14 C19 C20 N15 0.0(5) . . . . ?
C12 N12 C13 C14 0.0(5) . . . . ?
N11 C14 C13 N12 0.0(5) . . . . ?
C15 C14 C13 N12 180.0(3) . . . . ?
C13 N12 C12 C11 0.0(4) . . . . ?
N11 C11 C12 N12 0.00(16) . . . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.102

_shelx_res_file                  
;

    dzpca_1p78_p21-c.res created by SHELXL-2014/7


TITL mgc579lt
CELL 0.4133 8.556 26.63 8.13 90 90.80 90
ZERR 4 0.005 0.014 0.005 0.00 0.03 0.00
LATT 1
SYMM -x,1/2+y,1/2-z
SFAC C  H  N  O  Co
UNIT 80 48 40 16 4
l.s. 10
twin -1 0 0  0 -1 0  0 0 1
bond
CONF
HTAB
ACTA
FMAP
PLAN 20
shel 7.5 0.80
sadi 0.01 co1 n1 co1 n5
sadi 0.01 co1 n11 co1 n15
sadi 0.05 co1 n3 co1 n13
sadi 0.05 n1 n3 n5 n3
sadi 0.05 n11 n13 n15 n13
rem sadi 0.05 n1 n5 n11 n15
sadi 0.01 o1 n3 o2 n3
sadi 0.01 o11 n13 o12 n13
sadi 0.005 n2 c4 n12 c14 n4 c7 n14 c17
sadi 0.005 c2 c3 c12 c13 c9 c8 c19 c18
sadi 0.005 c1 n2 c11 n12 c10 n4 c20 n14
sadi 0.005 n1 c2 n11 c12 n5 c9 n15 c19
sadi 0.005 c4 n3 c7 n3
sadi 0.005 c14 n13 c17 n13
sadi 0.02 o1 c3 o11 c13 o2 c8 o12 c18
sadi 0.01 c4 c2 c14 c12 c7 c9 c17 c19
sadi 0.01 c1 c3 c11 c13 c8 c10 c18 c20
sadi 0.01 n1 n2 n5 n4 n11 n12 n15 n14

flat 0.15 c15 o11 n13 c16 o12
flat 0.1 c5 o1 n3 c6 o2
flat 0.005 n15 c17 c18 n14 c19 c20 c16
flat 0.005 n5 c7 c8 n4 c9 c10 c6
flat 0.005 n11 c11 c12 n12 c13 c14 c15
flat 0.005 n1 c1 c2 n2 c3 c4 c5
dfix 1.22 0.01 c5 o1 c6 o2 c15 o11 c16 o12
dfix 1.37 0.01 c5 n3 c15 n13 c6 n3 c16 n13
dfix 1.51 0.01 c4 c5 c14 c15 c7 c6 c17 c16
dfix 1.40 0.01 c3 c4 c13 c14 c8 c7 c18 c17
dfix 1.35 0.01 n2 c3 n12 c13 n4 c8 n14 c18
dfix 1.35 0.01 c2 n2 c12 n12 c9 n4 c19 n14
dfix 1.40 0.01 c1 c2 c10 c9 c20 c19 c11 c12
dfix 1.35 0.01 n1 c1 n5 c10 n15 c20 n11 c11
dfix 1.35 0.01 n1 c4 n5 c7 n15 c17 n11 c14
delu 0.01 $C $N $O
simu 0.01 $C $N $O
eadp o11 o12
WGHT    0.000100  286.156616
BASF   0.07655
FVAR       0.57118
CO1   5    0.804680    0.618427    0.863836    11.00000    0.02334
N13   3    0.801019    0.691021    0.855777    11.00000    0.01230
N3    3    0.794225    0.547353    0.867950    11.00000    0.02129
C10   1    0.680148    0.640693    0.531703    11.00000    0.01647
AFIX  43
H10   2    0.694460    0.674461    0.556899    11.00000   -1.20000
AFIX   0
C4    1    0.897613    0.558877    1.131752    11.00000    0.02878
N4    3    0.602319    0.581263    0.334276    11.00000    0.02417
C1    1    0.958967    0.639114    1.181856    11.00000    0.03222
AFIX  43
H1    2    0.962873    0.672471    1.148293    11.00000   -1.20000
AFIX   0
N15   3    0.569354    0.634778    0.939963    11.00000    0.01229
C7    1    0.691641    0.559732    0.604247    11.00000    0.01906
C6    1    0.730936    0.521871    0.736708    11.00000    0.02247
C5    1    0.830021    0.521925    1.009739    11.00000    0.02807
C8    1    0.635640    0.545811    0.448233    11.00000    0.02188
AFIX  43
H8    2    0.621335    0.512046    0.422973    11.00000   -1.20000
AFIX   0
C2    1    1.016656    0.628909    1.340355    11.00000    0.03652
AFIX  43
H2    2    1.056491    0.654230    1.407644    11.00000   -1.20000
AFIX   0
C3    1    0.952911    0.545422    1.288458    11.00000    0.03484
AFIX  43
H3    2    0.949027    0.512063    1.321999    11.00000   -1.20000
AFIX   0
C9    1    0.623746    0.630025    0.373022    11.00000    0.02028
AFIX  43
H9    2    0.602027    0.655451    0.297692    11.00000   -1.20000
AFIX   0
N1    3    0.898366    0.606188    1.072138    11.00000    0.02825
N5    3    0.716146    0.607695    0.652297    11.00000    0.01898
N2    3    1.011888    0.580728    1.391107    11.00000    0.03719
O1    4    0.818193    0.478169    1.052069    11.00000    0.04459
O2    4    0.697307    0.477838    0.713280    11.00000    0.03717
N11   3    1.029828    0.634095    0.758190    11.00000    0.02364
N14   3    0.288325    0.672552    1.073794    11.00000    0.01494
N12   3    1.290155    0.674572    0.590843    11.00000    0.03614
C17   1    0.539341    0.684188    0.955998    11.00000    0.01200
C14   1    1.061193    0.683758    0.751911    11.00000    0.02108
C19   1    0.309752    0.622515    1.061768    11.00000    0.01404
AFIX  43
H19   2    0.234264    0.599885    1.096442    11.00000   -1.20000
AFIX   0
C18   1    0.401699    0.703758    1.021584    11.00000    0.01530
AFIX  43
H18   2    0.388328    0.738334    1.029206    11.00000   -1.20000
AFIX   0
C16   1    0.669320    0.717274    0.896051    11.00000    0.01265
C15   1    0.942594    0.714949    0.843557    11.00000    0.01739
C11   1    1.136444    0.606759    0.676031    11.00000    0.02976
AFIX  43
H11   2    1.121523    0.572167    0.675613    11.00000   -1.20000
AFIX   0
C20   1    0.450805    0.606177    0.994710    11.00000    0.01263
AFIX  43
H20   2    0.464302    0.571607    0.987037    11.00000   -1.20000
AFIX   0
C13   1    1.188773    0.704513    0.670180    11.00000    0.02811
AFIX  43
H13   2    1.203726    0.739104    0.670567    11.00000   -1.20000
AFIX   0
C12   1    1.266639    0.624439    0.591538    11.00000    0.03596
AFIX  43
H12   2    1.334035    0.602630    0.538192    11.00000   -1.20000
AFIX   0
O12   4    0.644533    0.761833    0.876612    11.00000    0.02327
O11   4    0.965977    0.760102    0.854484    11.00000    0.02327
HKLF 4

REM  mgc579lt
REM R1 =  0.1031 for     268 Fo > 4sig(Fo)  and  0.1043 for all     273 data
REM    141 parameters refined using    149 restraints

END

WGHT      0.0001    286.3956

REM Instructions for potential hydrogen bonds
HTAB C10 N13
EQIV $1 x, -y+3/2, z-1/2
HTAB C10 O12_$1
EQIV $2 x, -y+3/2, z+1/2
HTAB C1 O11_$2
EQIV $3 x, y, z+1
HTAB C2 N12_$3
HTAB C2 O11_$2
HTAB C9 O12_$1
EQIV $4 -x+1, -y+1, -z+2
HTAB C19 O1_$4
HTAB C19 O2_$4
EQIV $5 x-1, -y+3/2, z+1/2
HTAB C18 N12_$5
EQIV $6 -x+2, -y+1, -z+2
HTAB C11 O1_$6
EQIV $7 x+1, -y+3/2, z-1/2
HTAB C13 N14_$7

REM Highest difference peak  0.419,  deepest hole -0.427,  1-sigma level  0.102
Q1    1   0.7926  0.6889  0.4013  11.00000  0.05    0.42
Q2    1   0.5676  0.6125  0.4559  11.00000  0.05    0.40
Q3    1   0.7406  0.4580  1.2187  11.00000  0.05    0.37
Q4    1   0.7722  0.7442  1.0453  11.00000  0.05    0.35
Q5    1   0.5103  0.7518  1.1770  11.00000  0.05    0.32
Q6    1   1.1270  0.7836  0.9231  11.00000  0.05    0.32
Q7    1   0.7775  0.5507  0.9389  11.00000  0.05    0.32
Q8    1   1.3571  0.7128  0.6710  11.00000  0.05    0.30
Q9    1   1.1352  0.5088  1.3790  11.00000  0.05    0.30
Q10   1   0.6684  0.6237  0.1663  11.00000  0.05    0.30
Q11   1   0.3566  0.6523  1.2041  11.00000  0.05    0.29
Q12   1   0.9498  0.6184  0.5701  11.00000  0.05    0.29
Q13   1   0.9992  0.6796  1.5242  11.00000  0.05    0.28
Q14   1   0.5798  0.7314  0.8808  11.00000  0.05    0.28
Q15   1   0.7024  0.5981  0.8278  11.00000  0.05    0.28
Q16   1   1.0882  0.7077  0.9398  11.00000  0.05    0.28
Q17   1   0.5611  0.6902  0.8028  11.00000  0.05    0.27
Q18   1   0.6375  0.6234  0.6315  11.00000  0.05    0.26
Q19   1   0.5654  0.5277  0.4869  11.00000  0.05    0.26
Q20   1   0.5728  0.6824  0.8384  11.00000  0.05    0.26
;
_shelx_res_checksum              46863
####################################################################### 
# 
# 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_amb_ar
_database_code_depnum_ccdc_archive 'CCDC 1404672'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 Co N10 O4'
_chemical_formula_weight         515.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   8.792(2)
_cell_length_b                   8.792
_cell_length_c                   27.916(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2157.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    336
_cell_measurement_theta_min      1.793
_cell_measurement_theta_max      14.292

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Dera, P.; Zhuravlev, K.; Prakapenka, V.; Rivers, M. L.; Finkelstein, G. J.; Grubor-Urosevic, O.; Tschauner, O.; Clark, S. M.; Downs, R. T. High Press. Res. 2013, 33, 466'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.4133
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS Berkeley beamline 12.2.2'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1206
_diffrn_reflns_av_unetI/netI     0.1794
_diffrn_reflns_av_R_equivalents  0.3096
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         14.778
_diffrn_reflns_theta_full        14.358
_diffrn_measured_fraction_theta_max 0.317
_diffrn_measured_fraction_theta_full 0.344
_diffrn_reflns_Laue_measured_fraction_max 0.317
_diffrn_reflns_Laue_measured_fraction_full 0.344
_diffrn_reflns_point_group_measured_fraction_max 0.317
_diffrn_reflns_point_group_measured_fraction_full 0.344
_reflns_number_total             340
_reflns_number_gt                336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
            Rint given   0.31
 This data set was collected from the crystal subjected to
 0.42 GPa pressure and was recorded in the diamond anvil cell.
 The crystal mosaicity increased substantially on bringing
 back to ambient pressure, affecting data quality.

 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low
 .... 0.344
 This data set was collected from the crystal subjected to
 0.42 GPa pressure and was recorded in the diamond anvil cell,
 an hence is similarly incomplete to the 0.42 GPa data set.  

 Crystal size approx. 0.1 x 0.1 x 0.1 mm

 Data scaling program used: GSE-ADA/RSV

 PLAT058_ALERT_1_A Maximum Transmission Factor Missing ...
 .........          ?      
 PLAT059_ALERT_1_A Minimum Transmission Factor Missing ...
 .........          ?      
 Tmax and Tmin values based upon crystal size are absolutely meaningless,
 as most of the actual data scaling corrections were due to the DAC
 and the pressurising fluid and not absorption by the tiny little crystal.
 
 _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       'GSE_ADA/RSV (Dera, 2013)'
_computing_cell_refinement       'GSE_ADA/RSV (Dera, 2013)'
_computing_data_reduction        'GSE_ADA/RSV (Dera, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2008)'
_refine_special_details          
;
 [Co(dpzca)2] at ambient temperature and pressure after data collections
 at 0.4 GPa and 1.78 GPa.
 Low data to parameter ratio and low theta max due to the 
 experimental set-up (pressure cell)
 1 quarter of the molecule in the ASU.
 No solvent. No disorder.
 All non-H atoms were refined ANIS. H atoms calc and ride. 

 PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds
 .... 0.0177 Ang
 Ineluctable consequence of low data:parameter ratio, in turn due
 to the The diamond anvil cell severely restricts the number of
 accessible observations, even with using extremely short-wavelength
 radiation (0.40 A).

 PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for
 ..... C3 Check 
 The limited data:parameter ratio and not entirely random distribution
 of missing data cause such effects

 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor
 .... 2.1 Note
 The limited data:parameter ratio and not entirely random distribution
 of missing data cause such effects
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)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_number_reflns         340
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 0.0000 0.2500 0.1250 0.0286(11) Uani 1 4 d S T P . .
N3 N 0.0000 0.2500 0.0511(3) 0.037(3) Uani 1 2 d S T P . .
O1 O 0.1594(12) 0.2738(12) -0.0147(3) 0.104(5) Uani 1 1 d . . . . .
N1 N 0.2204(11) 0.3421(10) 0.1083(3) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.4906(14) 0.4640(15) 0.0759(5) 0.081(4) Uani 1 1 d . . . . .
C1 C 0.3289(14) 0.3928(14) 0.1389(4) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.3121 0.3899 0.1718 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4620(15) 0.4478(17) 0.1215(5) 0.072(4) Uani 1 1 d . . . . .
H2 H 0.5371 0.4756 0.1433 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3836(15) 0.4131(18) 0.0460(5) 0.081(5) Uani 1 1 d . . . . .
H3 H 0.3997 0.4232 0.0132 0.097 Uiso 1 1 calc R U . . .
C4 C 0.2485(13) 0.3454(14) 0.0616(4) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.1295(15) 0.2895(14) 0.0283(4) 0.058(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0337(16) 0.0337(16) 0.0183(11) 0.000 0.000 0.000
N3 0.050(11) 0.040(11) 0.023(5) 0.000 0.000 -0.009(8)
O1 0.109(9) 0.176(13) 0.027(4) -0.003(5) 0.017(5) -0.048(8)
N1 0.037(7) 0.047(8) 0.038(4) 0.012(4) 0.009(4) -0.003(5)
N2 0.042(9) 0.105(11) 0.096(9) 0.002(7) 0.006(7) -0.026(7)
C1 0.031(10) 0.062(11) 0.047(7) -0.011(5) -0.008(5) -0.007(7)
C2 0.042(11) 0.103(14) 0.070(9) -0.010(9) -0.003(8) -0.006(7)
C3 0.039(13) 0.144(16) 0.060(9) 0.026(8) 0.017(7) -0.015(11)
C4 0.033(9) 0.061(10) 0.048(7) 0.012(6) -0.001(6) 0.001(6)
C5 0.073(12) 0.067(11) 0.034(6) -0.001(5) 0.002(6) -0.012(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.063(9) . ?
Co1 N3 2.063(9) 14 ?
Co1 N1 2.151(9) . ?
Co1 N1 2.151(9) 3 ?
Co1 N1 2.151(9) 16 ?
Co1 N1 2.151(9) 14 ?
N3 C5 1.350(13) . ?
N3 C5 1.350(13) 3 ?
O1 C5 1.235(13) . ?
N1 C4 1.327(12) . ?
N1 C1 1.356(13) . ?
N2 C2 1.307(17) . ?
N2 C3 1.334(17) . ?
C1 C2 1.356(16) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.399(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.484(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N3 180.0 . 14 ?
N3 Co1 N1 77.5(2) . . ?
N3 Co1 N1 102.5(2) 14 . ?
N3 Co1 N1 77.5(2) . 3 ?
N3 Co1 N1 102.5(2) 14 3 ?
N1 Co1 N1 155.0(4) . 3 ?
N3 Co1 N1 102.5(2) . 16 ?
N3 Co1 N1 77.5(2) 14 16 ?
N1 Co1 N1 92.68(9) . 16 ?
N1 Co1 N1 92.68(9) 3 16 ?
N3 Co1 N1 102.5(2) . 14 ?
N3 Co1 N1 77.5(2) 14 14 ?
N1 Co1 N1 92.68(9) . 14 ?
N1 Co1 N1 92.68(9) 3 14 ?
N1 Co1 N1 155.0(4) 16 14 ?
C5 N3 C5 123.6(12) . 3 ?
C5 N3 Co1 118.2(6) . . ?
C5 N3 Co1 118.2(6) 3 . ?
C4 N1 C1 118.7(10) . . ?
C4 N1 Co1 112.9(8) . . ?
C1 N1 Co1 128.4(7) . . ?
C2 N2 C3 115.9(11) . . ?
N1 C1 C2 119.9(12) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
N2 C2 C1 123.7(13) . . ?
N2 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
N2 C3 C4 123.1(12) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N1 C4 C3 118.3(11) . . ?
N1 C4 C5 118.5(10) . . ?
C3 C4 C5 122.9(11) . . ?
O1 C5 N3 127.5(11) . . ?
O1 C5 C4 119.7(11) . . ?
N3 C5 C4 112.5(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 1.0(18) . . . . ?
Co1 N1 C1 C2 -179.8(10) . . . . ?
C3 N2 C2 C1 -4(2) . . . . ?
N1 C1 C2 N2 4(2) . . . . ?
C2 N2 C3 C4 0(2) . . . . ?
C1 N1 C4 C3 -5.3(16) . . . . ?
Co1 N1 C4 C3 175.4(10) . . . . ?
C1 N1 C4 C5 179.9(11) . . . . ?
Co1 N1 C4 C5 0.6(13) . . . . ?
N2 C3 C4 N1 5(2) . . . . ?
N2 C3 C4 C5 179.8(14) . . . . ?
C5 N3 C5 O1 -12.3(11) 3 . . . ?
Co1 N3 C5 O1 167.7(11) . . . . ?
C5 N3 C5 C4 173.1(11) 3 . . . ?
Co1 N3 C5 C4 -6.9(11) . . . . ?
N1 C4 C5 O1 -171.1(11) . . . . ?
C3 C4 C5 O1 14(2) . . . . ?
N1 C4 C5 N3 4.0(15) . . . . ?
C3 C4 C5 N3 -170.5(11) . . . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.077

_shelx_res_file                  
;

    amb_ar.res created by SHELXL-2014/7


REM  mgc579lt in space group P2(1)/c
REM  mgc579
REM R1 =  0.0773 for    342 Fo > 4sig(Fo)  and  0.0770 for all    346 data
REM     93 parameters refined using      0 restraints
REM Highest difference peak  0.344,  deepest hole -0.314,  1-sigma level  0.092
REM  mgc579
REM R1 =  0.0770 for    342 Fo > 4sig(Fo)  and  0.0765 for all    346 data
REM     93 parameters refined using      0 restraints
REM Highest difference peak  0.326,  deepest hole -0.289,  1-sigma level  0.089
REM  mgc579
REM R1 =  0.0588 for    336 Fo > 4sig(Fo)  and  0.0585 for all    340 data
REM     93 parameters refined using      0 restraints
REM Highest difference peak  0.246,  deepest hole -0.341,  1-sigma level  0.068
REM  mgc579
REM R1 =  0.0607 for    336 Fo > 4sig(Fo)  and  0.0604 for all    340 data
REM     93 parameters refined using      0 restraints
REM Highest difference peak  0.251,  deepest hole -0.328,  1-sigma level  0.067
TITL mgc579
CELL 0.4133 8.7920 8.7920 27.9160 90.000 90.000 90.000
ZERR 4.0000 0.0020 0.0000 0.0090 0.000 0.000 0.000
LATT 2
SYMM 0.75-Y, 0.25+X, 0.25+Z
SYMM -X, 0.5-Y, Z
SYMM 0.25+Y, 0.25-X, 0.25+Z
SFAC C H N O CO
UNIT 80 48 40 16 4
MERG 2
FMAP 2
BOND
BOND $H
WPDB
CONF
PLAN 20
TEMP 20
OMIT    5 6 7
OMIT    0 0 16
OMIT    0 7 17
OMIT    0 4 6
OMIT    0 6 20
OMIT    1 1 6
L.S. 20
ACTA
WGHT    0.056200
FVAR       0.32369
CO1   5    0.000000    0.250000    0.125000    10.25000    0.03369    0.03369 =
         0.01833    0.00000    0.00000    0.00000
N3    3    0.000000    0.250000    0.051112    10.50000    0.04985    0.03951 =
         0.02263    0.00000    0.00000   -0.00908
O1    4    0.159388    0.273836   -0.014653    11.00000    0.10898    0.17566 =
         0.02736   -0.00326    0.01749   -0.04834
N1    3    0.220385    0.342061    0.108333    11.00000    0.03704    0.04653 =
         0.03797    0.01229    0.00882   -0.00328
N2    3    0.490601    0.464018    0.075852    11.00000    0.04249    0.10532 =
         0.09611    0.00192    0.00583   -0.02558
C1    1    0.328919    0.392801    0.138940    11.00000    0.03134    0.06154 =
         0.04704   -0.01132   -0.00780   -0.00740
AFIX  43
H1    2    0.312137    0.389883    0.171820    11.00000   -1.20000
AFIX   0
C2    1    0.461992    0.447809    0.121494    11.00000    0.04197    0.10323 =
         0.06977   -0.01017   -0.00311   -0.00584
AFIX  43
H2    2    0.537125    0.475560    0.143255    11.00000   -1.20000
AFIX   0
C3    1    0.383621    0.413134    0.045981    11.00000    0.03931    0.14379 =
         0.05985    0.02551    0.01689   -0.01492
AFIX  43
H3    2    0.399656    0.423154    0.013203    11.00000   -1.20000
AFIX   0
C4    1    0.248451    0.345413    0.061631    11.00000    0.03259    0.06147 =
         0.04754    0.01228   -0.00095    0.00055
C5    1    0.129463    0.289511    0.028278    11.00000    0.07320    0.06694 =
         0.03405   -0.00105    0.00195   -0.01182
HKLF 4

REM  mgc579
REM R1 =  0.0610 for     336 Fo > 4sig(Fo)  and  0.0607 for all     340 data
REM     80 parameters refined using      0 restraints

END

WGHT      0.0562      0.0000

REM Highest difference peak  0.287,  deepest hole -0.318,  1-sigma level  0.077
Q1    1   0.1100  0.4251  0.1250  11.00000  0.05    0.29
Q2    1   0.2709  0.4516  0.1785  11.00000  0.05    0.27
Q3    1   0.0632  0.3917  0.0014  11.00000  0.05    0.24
Q4    1   0.0844  0.4034  0.1186  11.00000  0.05    0.22
Q5    1  -0.0139  0.2718  0.0697  11.00000  0.05    0.22
Q6    1   0.4703  0.6477  0.1706  11.00000  0.05    0.21
Q7    1   0.4476  0.6358  0.0729  11.00000  0.05    0.21
Q8    1   0.1192  0.4766  0.0868  11.00000  0.05    0.20
Q9    1   0.0574  0.1639 -0.0418  11.00000  0.05    0.20
Q10   1   0.4229  0.5155  0.1238  11.00000  0.05    0.20
Q11   1   0.1609  0.2185  0.0099  11.00000  0.05    0.20
Q12   1  -0.0840  0.2917  0.0991  11.00000  0.05    0.20
Q13   1   0.4794  0.6395  0.0992  11.00000  0.05    0.20
Q14   1   0.3574  0.5329  0.1412  11.00000  0.05    0.19
Q15   1   0.3056  0.3685 -0.0463  11.00000  0.05    0.19
Q16   1   0.4936  0.5842  0.1354  11.00000  0.05    0.18
Q17   1   0.5014  0.4185  0.0622  11.00000  0.05    0.18
Q18   1   0.5866  0.4489  0.1676  11.00000  0.05    0.18
Q19   1   0.5000  0.2500  0.1250  10.50000  0.05    0.17
Q20   1   0.4983  0.5709  0.1884  11.00000  0.05    0.16
;
_shelx_res_checksum              46784
