# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1-93K
_database_code_depnum_ccdc_archive 'CCDC 1518663'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-04-06 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         
'C6 H4 Co N6 O2 Sr, C0.50 H3 N0.50, 0.5(C H6 N), H2 O'
_chemical_formula_sum            'C7 H12 Co N7 O3 Sr'
_chemical_formula_weight         388.79

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.877(6)
_cell_length_b                   15.693(15)
_cell_length_c                   11.200(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.770(19)
_cell_angle_gamma                90
_cell_volume                     1384(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      1.8199
_cell_measurement_theta_max      27.4855


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    5.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.6533
_diffrn_reflns_number            9960
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3138
_reflns_number_gt                2773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0295P)²+1.6554P] 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_number_reflns         3138
_refine_ls_number_parameters     174
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.6017(4) 0.24175(18) 0.1993(2) 0.0122(6) Uani 1 1 d . . . . .
C5 C 0.7579(4) 0.15132(18) 0.3694(3) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.5520(4) 0.07570(19) 0.2055(3) 0.0153(6) Uani 1 1 d . . . . .
C3 C 0.7420(3) 0.14054(17) 0.0304(2) 0.0100(5) Uani 1 1 d . . . . .
C4 C 0.9404(4) 0.21920(18) 0.1978(2) 0.0109(6) Uani 1 1 d . . . . .
C1 C 0.6030(4) 0.55035(19) 0.2991(2) 0.0135(6) Uani 1 1 d . . . . .
N7 N 0.1528(4) 0.1390(2) 0.9780(3) 0.0417(9) Uani 1 1 d . . . . .
H7A H 0.1454 0.1158 1.0502 0.063 Uiso 1 1 calc R U . . .
H7B H 0.0801 0.1132 0.9275 0.063 Uiso 1 1 calc R U . . .
H7C H 0.1276 0.1942 0.9819 0.063 Uiso 1 1 calc R U . . .
Co1 Co 0.74849(5) 0.14579(2) 0.19996(3) 0.00731(10) Uani 1 1 d . . . . .
N6 N 0.5083(3) 0.29750(16) 0.2042(2) 0.0172(5) Uani 1 1 d . . . . .
N5 N 0.7621(4) 0.15672(19) 0.4714(2) 0.0224(6) Uani 1 1 d . . . . .
N4 N 0.0574(3) 0.26242(17) 0.1972(2) 0.0179(6) Uani 1 1 d . . . . .
N3 N 0.2440(3) 0.36355(16) 0.4285(2) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.0712(4) 0.53646(18) 0.2883(3) 0.0256(6) Uani 1 1 d . . . . .
N1 N 0.5087(3) 0.49461(16) 0.3029(2) 0.0180(5) Uani 1 1 d . . . . .
C7 C 0.3243(4) 0.1288(2) 0.9365(3) 0.0262(7) Uani 1 1 d . . . . .
H7D H 0.3995 0.1662 0.9808 0.039 Uiso 1 1 calc R U . . .
H7E H 0.3267 0.1427 0.8531 0.039 Uiso 1 1 calc R U . . .
H7F H 0.3602 0.0709 0.9482 0.039 Uiso 1 1 calc R U . . .
O1 O 0.3481(3) 0.52112(15) 0.0466(2) 0.0262(5) Uani 1 1 d . . . . .
H1A H 0.2782 0.5170 -0.0124 0.031 Uiso 1 1 d R U . . .
H1B H 0.3387 0.5723 0.0702 0.031 Uiso 1 1 d R U . . .
O2 O -0.0363(3) 0.43222(16) 0.0761(2) 0.0342(6) Uani 1 1 d D . . . .
H2A H -0.0660 0.4382 0.1479 0.041 Uiso 1 1 d DR U . . .
H2B H -0.0696 0.3883 0.0377 0.041 Uiso 1 1 d R U . . .
O3 O 0.1985(3) 0.67309(16) 0.0971(2) 0.0323(6) Uani 1 1 d . . . . .
H3A H 0.2470 0.7179 0.0727 0.039 Uiso 1 1 d R U . . .
H3B H 0.1519 0.6781 0.1642 0.039 Uiso 1 1 d R U . . .
Sr1 Sr 0.24904(3) 0.40452(2) 0.19587(2) 0.00792(8) 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
C6 N6 1.146(4) . ?
C6 Co1 1.898(3) . ?
C5 N5 1.145(4) . ?
C5 Co1 1.899(3) . ?
C2 N2 1.153(4) 2_545 ?
C2 Co1 1.902(3) . ?
C3 N3 1.145(4) 4_665 ?
C3 Co1 1.900(3) . ?
C4 N4 1.145(4) 1_655 ?
C4 Co1 1.901(3) . ?
C1 N1 1.149(4) . ?
C1 Co1 1.900(3) 2_655 ?
N7 C7 1.451(4) . ?
Co1 C1 1.900(3) 2_645 ?
N6 Sr1 2.644(3) . ?
N5 Sr1 2.697(3) 4_666 ?
N4 C4 1.145(4) 1_455 ?
N4 Sr1 2.693(3) . ?
N3 C3 1.145(4) 4_566 ?
N3 Sr1 2.685(3) . ?
N2 C2 1.153(4) 2 ?
N2 Sr1 2.722(3) . ?
N1 Sr1 2.733(3) . ?
O1 Sr1 2.614(3) . ?
O2 Sr1 2.618(3) . ?
Sr1 N5 2.697(3) 4_565 ?

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
N6 C6 Co1 176.0(3) . . ?
N5 C5 Co1 178.3(3) . . ?
N2 C2 Co1 176.6(3) 2_545 . ?
N3 C3 Co1 177.5(3) 4_665 . ?
N4 C4 Co1 179.0(3) 1_655 . ?
N1 C1 Co1 176.6(3) . 2_655 ?
C6 Co1 C5 88.43(12) . . ?
C6 Co1 C3 91.88(12) . . ?
C5 Co1 C3 179.30(12) . . ?
C6 Co1 C1 179.51(12) . 2_645 ?
C5 Co1 C1 91.46(12) . 2_645 ?
C3 Co1 C1 88.23(12) . 2_645 ?
C6 Co1 C4 90.20(14) . . ?
C5 Co1 C4 88.76(12) . . ?
C3 Co1 C4 90.61(12) . . ?
C1 Co1 C4 89.32(14) 2_645 . ?
C6 Co1 C2 87.87(14) . . ?
C5 Co1 C2 90.01(12) . . ?
C3 Co1 C2 90.63(12) . . ?
C1 Co1 C2 92.61(14) 2_645 . ?
C4 Co1 C2 177.73(12) . . ?
C6 N6 Sr1 168.6(2) . . ?
C5 N5 Sr1 154.6(3) . 4_666 ?
C4 N4 Sr1 160.4(2) 1_455 . ?
C3 N3 Sr1 169.4(2) 4_566 . ?
C2 N2 Sr1 150.8(3) 2 . ?
C1 N1 Sr1 148.6(2) . . ?
O1 Sr1 O2 79.90(9) . . ?
O1 Sr1 N6 102.81(9) . . ?
O2 Sr1 N6 140.67(8) . . ?
O1 Sr1 N3 143.31(8) . . ?
O2 Sr1 N3 119.93(9) . . ?
N6 Sr1 N3 81.27(8) . . ?
O1 Sr1 N4 139.60(8) . . ?
O2 Sr1 N4 70.60(9) . . ?
N6 Sr1 N4 84.62(10) . . ?
N3 Sr1 N4 76.78(8) . . ?
O1 Sr1 N5 68.44(10) . 4_565 ?
O2 Sr1 N5 68.78(9) . 4_565 ?
N6 Sr1 N5 75.81(8) . 4_565 ?
N3 Sr1 N5 145.23(9) . 4_565 ?
N4 Sr1 N5 75.37(9) . 4_565 ?
O1 Sr1 N2 82.99(10) . . ?
O2 Sr1 N2 67.97(9) . . ?
N6 Sr1 N2 151.15(9) . . ?
N3 Sr1 N2 77.88(9) . . ?
N4 Sr1 N2 109.44(10) . . ?
N5 Sr1 N2 131.33(9) 4_565 . ?
O1 Sr1 N1 71.59(9) . . ?
O2 Sr1 N1 139.28(9) . . ?
N6 Sr1 N1 75.31(10) . . ?
N3 Sr1 N1 74.43(8) . . ?
N4 Sr1 N1 146.93(8) . . ?
N5 Sr1 N1 122.95(9) 4_565 . ?
N2 Sr1 N1 80.01(10) . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A N3 0.85 2.29 3.038(4) 147.6 2
O2 H2B O3 0.85 2.04 2.823(4) 153.9 3_565
O2 H2A N2 0.85 2.43 2.986(4) 123.5 .
O1 H1B O3 0.85 1.96 2.727(4) 150.1 .
O1 H1A O2 0.85 2.17 2.872(4) 140.4 3_565
N7 H7C N5 0.89 2.57 3.321(5) 142.2 4_566
N7 H7B N1 0.89 2.25 3.065(4) 151.5 4_566
N7 H7B N3 0.89 2.67 3.251(5) 123.6 4_566

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.101



# start Validation Reply Form
_vrf_PLAT420_1-93K               
;
PROBLEM: D-H Without Acceptor       O3     --  H3B    ...     Please Check 
RESPONSE: no available acceptors could be found at an acceptable
distance.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 1518662'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-04-06 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            'C7 H12 Co N7 O3 Sr'
_chemical_formula_weight         388.79

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.7158(15)
_cell_length_b                   16.218(3)
_cell_length_c                   11.266(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.72(3)
_cell_angle_gamma                90
_cell_volume                     1409.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      1.8199
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    4.975
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9621
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3212
_reflns_number_gt                2517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0258P)²+2.1657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3212
_refine_ls_number_parameters     179
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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
C1 C 0.6017(6) 0.5508(3) 0.2915(4) 0.0275(10) Uani 1 1 d . . . . .
C2 C 0.5519(6) 0.0729(3) 0.2078(4) 0.0285(10) Uani 1 1 d . . . . .
C3 C 0.7466(5) 0.1374(3) 0.0336(4) 0.0222(9) Uani 1 1 d . . . . .
C4 C 0.9411(6) 0.2161(3) 0.2027(4) 0.0251(9) Uani 1 1 d . . . . .
C5 C 0.7520(6) 0.1498(3) 0.3703(4) 0.0317(11) Uani 1 1 d . . . . .
C6 C 0.5970(6) 0.2363(3) 0.1993(4) 0.0244(9) Uani 1 1 d . . . . .
N7 N 0.1741(14) 0.1425(9) 0.9868(11) 0.1003(8) Uani 0.630(14) 1 d D U P A 1
H7C H 0.1821 0.1119 1.0533 0.120 Uiso 0.630(14) 1 d R U P A 1
H7B H 0.1756 0.1963 1.0064 0.120 Uiso 0.630(14) 1 d R U P A 1
H7A H 0.0718 0.1323 0.9504 0.120 Uiso 0.630(14) 1 d R U P A 1
N7' N 0.205(2) 0.0913(15) 1.0046(18) 0.1003(8) Uani 0.370(14) 1 d D U P A 2
H7'C H 0.2772 0.0513 1.0297 0.120 Uiso 0.370(14) 1 d R U P A 2
H7'B H 0.1413 0.1039 1.0686 0.120 Uiso 0.370(14) 1 d R U P A 2
H7'A H 0.1486 0.0695 0.9415 0.120 Uiso 0.370(14) 1 d R U P A 2
Co1 Co 0.74800(7) 0.14366(3) 0.20326(5) 0.01692(14) Uani 1 1 d . . . . .
N1 N 0.5102(5) 0.4952(3) 0.2887(4) 0.0463(11) Uani 1 1 d . . . . .
N2 N 0.0666(6) 0.5301(3) 0.2898(4) 0.0507(12) Uani 1 1 d . . . . .
N3 N 0.2473(5) 0.3675(2) 0.4341(3) 0.0362(10) Uani 1 1 d . . . . .
N4 N 0.0568(6) 0.2601(3) 0.2058(4) 0.0440(11) Uani 1 1 d . . . . .
N5 N 0.7532(7) 0.1546(3) 0.4725(4) 0.0546(13) Uani 1 1 d . . . . .
N6 N 0.5049(5) 0.2916(2) 0.2003(4) 0.0393(10) Uani 1 1 d . . . . .
C7 C 0.3109(19) 0.1260(10) 0.9202(15) 0.1001(8) Uani 0.630(14) 1 d D U P A 1
H7F H 0.2982 0.0744 0.8791 0.120 Uiso 0.630(14) 1 d R U P A 1
H7E H 0.3136 0.1707 0.8644 0.120 Uiso 0.630(14) 1 d R U P A 1
H7D H 0.4205 0.1280 0.9613 0.120 Uiso 0.630(14) 1 d R U P A 1
C7' C 0.309(3) 0.1437(14) 0.954(3) 0.1001(8) Uani 0.370(14) 1 d D U P A 2
H7'E H 0.2428 0.1783 0.9011 0.120 Uiso 0.370(14) 1 d R U P A 2
H7'D H 0.4103 0.1247 0.9140 0.120 Uiso 0.370(14) 1 d R U P A 2
H7'F H 0.3291 0.1728 1.0271 0.120 Uiso 0.370(14) 1 d R U P A 2
O1 O 0.3385(6) 0.5151(2) 0.0480(3) 0.0696(13) Uani 1 1 d . . . . .
H1B H 0.3108 0.5623 0.0744 0.083 Uiso 1 1 d R U . . .
H1A H 0.2747 0.5017 -0.0109 0.083 Uiso 1 1 d R U . . .
O2 O -0.0598(7) 0.4225(3) 0.0990(5) 0.1103(19) Uani 1 1 d . U . . .
H2A H -0.1134 0.4275 0.1640 0.132 Uiso 1 1 d R U . . .
H2B H -0.0828 0.3717 0.0893 0.132 Uiso 1 1 d R U . . .
O3 O 0.2229(7) 0.6725(3) 0.0811(4) 0.0883(16) Uani 1 1 d . . . . .
H3A H 0.2895 0.7117 0.0611 0.106 Uiso 1 1 d R U . . .
H3B H 0.1637 0.6818 0.1428 0.106 Uiso 1 1 d R U . . .
Sr1 Sr 0.24772(5) 0.40085(2) 0.19784(3) 0.01874(11) 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
C1 N1 1.145(6) . ?
C1 Co1 1.901(4) 2_655 ?
C2 N2 1.149(6) 2_545 ?
C2 Co1 1.900(5) . ?
C3 N3 1.124(5) 4_665 ?
C3 Co1 1.914(4) . ?
C4 N4 1.143(6) 1_655 ?
C4 Co1 1.897(4) . ?
C5 N5 1.154(6) . ?
C5 Co1 1.884(5) . ?
C6 N6 1.146(5) . ?
C6 Co1 1.901(4) . ?
N7 C7 1.330(13) . ?
N7' C7' 1.305(17) . ?
Co1 C1 1.901(4) 2_645 ?
N1 Sr1 2.727(4) . ?
N2 C2 1.149(6) 2 ?
N2 Sr1 2.730(4) . ?
N3 C3 1.124(5) 4_566 ?
N3 Sr1 2.716(4) . ?
N4 C4 1.143(6) 1_455 ?
N4 Sr1 2.718(4) . ?
N5 Sr1 2.694(4) 4_666 ?
N6 Sr1 2.660(4) . ?
O1 Sr1 2.608(4) . ?
O2 Sr1 2.632(5) . ?
Sr1 N5 2.694(4) 4_565 ?

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
N1 C1 Co1 179.5(4) . 2_655 ?
N2 C2 Co1 179.8(5) 2_545 . ?
N3 C3 Co1 178.8(4) 4_665 . ?
N4 C4 Co1 178.0(4) 1_655 . ?
N5 C5 Co1 179.0(5) . . ?
N6 C6 Co1 178.0(4) . . ?
C5 Co1 C4 88.16(19) . . ?
C5 Co1 C2 90.47(19) . . ?
C4 Co1 C2 178.27(18) . . ?
C5 Co1 C6 89.10(19) . . ?
C4 Co1 C6 89.54(19) . . ?
C2 Co1 C6 89.40(18) . . ?
C5 Co1 C1 90.5(2) . 2_645 ?
C4 Co1 C1 90.68(19) . 2_645 ?
C2 Co1 C1 90.37(19) . 2_645 ?
C6 Co1 C1 179.52(18) . 2_645 ?
C5 Co1 C3 179.4(2) . . ?
C4 Co1 C3 91.37(18) . . ?
C2 Co1 C3 90.02(18) . . ?
C6 Co1 C3 91.28(18) . . ?
C1 Co1 C3 89.14(18) 2_645 . ?
C1 N1 Sr1 155.1(4) . . ?
C2 N2 Sr1 152.2(4) 2 . ?
C3 N3 Sr1 172.6(4) 4_566 . ?
C4 N4 Sr1 161.2(4) 1_455 . ?
C5 N5 Sr1 156.6(4) . 4_666 ?
C6 N6 Sr1 170.1(4) . . ?
O1 Sr1 O2 83.07(17) . . ?
O1 Sr1 N6 105.87(14) . . ?
O2 Sr1 N6 139.63(15) . . ?
O1 Sr1 N5 67.65(14) . 4_565 ?
O2 Sr1 N5 70.76(17) . 4_565 ?
N6 Sr1 N5 76.54(14) . 4_565 ?
O1 Sr1 N3 141.19(13) . . ?
O2 Sr1 N3 115.41(16) . . ?
N6 Sr1 N3 82.36(13) . . ?
N5 Sr1 N3 149.02(14) 4_565 . ?
O1 Sr1 N4 140.16(13) . . ?
O2 Sr1 N4 68.90(16) . . ?
N6 Sr1 N4 81.09(14) . . ?
N5 Sr1 N4 76.46(14) 4_565 . ?
N3 Sr1 N4 78.07(12) . . ?
O1 Sr1 N1 68.89(14) . . ?
O2 Sr1 N1 138.16(15) . . ?
N6 Sr1 N1 79.60(13) . . ?
N5 Sr1 N1 121.36(15) 4_565 . ?
N3 Sr1 N1 75.76(13) . . ?
N4 Sr1 N1 149.20(14) . . ?
O1 Sr1 N2 80.98(14) . . ?
O2 Sr1 N2 66.12(16) . . ?
N6 Sr1 N2 153.18(14) . . ?
N5 Sr1 N2 128.89(15) 4_565 . ?
N3 Sr1 N2 76.94(13) . . ?
N4 Sr1 N2 110.59(14) . . ?
N1 Sr1 N2 78.93(14) . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A N3 0.85 2.54 3.175(6) 132.1 2
O2 H2B O3 0.85 2.31 2.830(7) 120.3 3_565
O2 H2B N4 0.85 2.47 3.027(7) 123.5 .
O1 H1A O2 0.85 2.28 2.882(7) 127.8 3_565
O1 H1A N5 0.85 2.55 2.952(6) 110.4 4_565
O1 H1B O3 0.85 1.91 2.732(6) 161.1 .
N7' H7'A N1 0.90 2.27 3.17(2) 175.6 4_566
N7' H7'B N1 0.90 2.67 3.271(19) 125.4 2_546
N7' H7'C N2 0.90 2.38 3.06(2) 132.8 2_546
N7 H7A N3 0.90 2.51 3.343(12) 154.4 4_566
N7 H7B N5 0.90 2.52 3.352(16) 153.5 4_566
N7 H7B N4 0.90 2.65 3.256(12) 125.7 1_556

_refine_diff_density_max         1.113
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.112




# start Validation Reply Form
_vrf_PLAT420_1-293K              
;
PROBLEM: D-H Without Acceptor       O3     --  H3B    ...     Please Check 
RESPONSE: no available acceptors could be found at an acceptable
distance.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_2-293K
_database_code_depnum_ccdc_archive 'CCDC 1518660'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-04-06 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            'C7 H6 Co N7 Sr'
_chemical_formula_weight         334.72

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'
Sr Sr -1.5307 3.2498 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

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

_cell_length_a                   11.217(4)
_cell_length_b                   11.217(4)
_cell_length_c                   11.217(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1411.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    143
_cell_measurement_theta_min      3.1438
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.940
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2550
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.146
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             113
_reflns_number_gt                113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0098P)²+1.6125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         113
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0139
_refine_ls_wR_factor_ref         0.0335
_refine_ls_wR_factor_gt          0.0335
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_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 0.5000 0.5000 0.0000 0.0195(3) Uani 1 48 d S T P . .
Sr1 Sr 0.5000 1.0000 0.0000 0.0238(2) Uani 1 48 d S T P . .
C1 C 0.5000 0.6685(3) 0.0000 0.0329(7) Uani 1 8 d S T P . .
N1 N 0.5000 0.7698(3) 0.0000 0.0593(10) Uani 1 8 d S T P . .
N2 N 0.2500 0.7500(3) 0.1851 0.127(12) Uani 0.1666 4 d R T P . .


_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 C1 1.890(3) 129_655 ?
Co1 C1 1.890(3) 33_554 ?
Co1 C1 1.890(3) 97_665 ?
Co1 C1 1.890(3) 53_554 ?
Co1 C1 1.890(3) 149_565 ?
Co1 C1 1.890(3) . ?
Sr1 N1 2.583(3) . ?
Sr1 N1 2.583(3) 153_665 ?
Sr1 N1 2.583(3) 97_675 ?
Sr1 N1 2.583(3) 77_554 ?
Sr1 N1 2.583(3) 173_566 ?
Sr1 N1 2.583(3) 57_464 ?
C1 N1 1.136(4) . ?
N2 N2 1.030(2) 81_455 ?
N2 N2 1.030(2) 55_564 ?
N2 N2 1.030(2) 29_554 ?
N2 N2 1.030(2) 59_465 ?
N2 N2 1.4567 51 ?

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
C1 Co1 C1 180.0 129_655 33_554 ?
C1 Co1 C1 90.0 129_655 97_665 ?
C1 Co1 C1 90.0 33_554 97_665 ?
C1 Co1 C1 90.0 129_655 53_554 ?
C1 Co1 C1 90.0 33_554 53_554 ?
C1 Co1 C1 90.0 97_665 53_554 ?
C1 Co1 C1 90.0 129_655 149_565 ?
C1 Co1 C1 90.0 33_554 149_565 ?
C1 Co1 C1 90.0 97_665 149_565 ?
C1 Co1 C1 180.0 53_554 149_565 ?
C1 Co1 C1 90.0 129_655 . ?
C1 Co1 C1 90.0 33_554 . ?
C1 Co1 C1 180.0 97_665 . ?
C1 Co1 C1 90.0 53_554 . ?
C1 Co1 C1 90.0 149_565 . ?
N1 Sr1 N1 90.0 . 153_665 ?
N1 Sr1 N1 180.0 . 97_675 ?
N1 Sr1 N1 90.0 153_665 97_675 ?
N1 Sr1 N1 90.0 . 77_554 ?
N1 Sr1 N1 90.0 153_665 77_554 ?
N1 Sr1 N1 90.0 97_675 77_554 ?
N1 Sr1 N1 90.0 . 173_566 ?
N1 Sr1 N1 90.0 153_665 173_566 ?
N1 Sr1 N1 90.0 97_675 173_566 ?
N1 Sr1 N1 180.0 77_554 173_566 ?
N1 Sr1 N1 90.0 . 57_464 ?
N1 Sr1 N1 180.0 153_665 57_464 ?
N1 Sr1 N1 90.0 97_675 57_464 ?
N1 Sr1 N1 90.0 77_554 57_464 ?
N1 Sr1 N1 90.0 173_566 57_464 ?
N1 C1 Co1 180.0 . . ?
C1 N1 Sr1 180.0 . . ?
N2 N2 N2 60.0(3) 81_455 55_564 ?
N2 N2 N2 60.0 81_455 29_554 ?
N2 N2 N2 90.0(2) 55_564 29_554 ?
N2 N2 N2 90.0 81_455 59_465 ?
N2 N2 N2 60.00(14) 55_564 59_465 ?
N2 N2 N2 60.00(14) 29_554 59_465 ?
N2 N2 N2 45.00(12) 81_455 51 ?
N2 N2 N2 45.00(12) 55_564 51 ?
N2 N2 N2 45.00(12) 29_554 51 ?
N2 N2 N2 45.00(12) 59_465 51 ?

_refine_diff_density_max         0.160
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.031



# start Validation Reply Form
_vrf_PLAT043_2-293K              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       8.08 Check 
RESPONSE:There is an disordered methylammonium cation without 
adding hydrogen atoms.

;
# end Validation Reply Form
