# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1536009'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H14 Cr Fe N O12'
_chemical_formula_weight         424.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

_cell_length_a                   8.2353(4)
_cell_length_b                   8.2353(4)
_cell_length_c                   13.7385(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     806.92(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6941
_cell_measurement_theta_min      2.856
_cell_measurement_theta_max      27.491

_exptl_crystal_description       strip
_exptl_crystal_colour            atrovirens
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.631
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6941
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             632
_reflns_number_gt                593
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0275P)²+0.5411P] 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         632
_refine_ls_number_parameters     59
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.170
_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
C1 C 0.1251(3) 0.7909(3) 0.11788(13) 0.0287(4) Uani 1 1 d . . . . .
H1 H 0.243756 0.893855 0.107596 0.034 Uiso 1 1 calc R U . . .
Cr1 Cr 0.000000 1.000000 0.000000 0.01371(16) Uani 1 6 d S T P . .
Fe1 Fe 0.333333 0.666667 0.250000 0.01802(16) Uani 1 6 d S T P . .
O1 O -0.01212(16) 0.79610(17) 0.08160(9) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.11459(19) 0.66012(19) 0.16597(10) 0.0360(3) Uani 1 1 d . . . . .
C2 C -0.329(11) 0.348(4) 0.1281(8) 0.067(4) Uani 0.1667 1 d D U P A -1
H2A H -0.324600 0.433174 0.079381 0.101 Uiso 0.1667 1 d R U P A -1
H2B H -0.449610 0.235714 0.126981 0.101 Uiso 0.1667 1 d R U P A -1
H2C H -0.233400 0.316024 0.114921 0.101 Uiso 0.1667 1 d R U P A -1
N1 N -0.292(3) 0.4384(19) 0.2226(9) 0.065(3) Uani 0.1667 1 d D U P A -1
H1A H -0.175230 0.518931 0.232005 0.078 Uiso 0.1667 1 d R U P A -1
H1B H -0.365750 0.483791 0.230225 0.078 Uiso 0.1667 1 d R U P A -1
C3 C -0.368(4) 0.326(5) 0.3093(8) 0.072(5) Uani 0.1667 1 d D U P A -1
H3A H -0.502263 0.262996 0.306396 0.109 Uiso 0.1667 1 d R U P A -1
H3B H -0.325023 0.402236 0.366696 0.109 Uiso 0.1667 1 d R U P A -1
H3C H -0.328253 0.233996 0.311536 0.109 Uiso 0.1667 1 d R U P A -1


_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 O2 1.229(2) . ?
C1 O1 1.255(2) . ?
C1 H1 0.9300 . ?
Cr1 O1 1.9796(11) . ?
Cr1 O1 1.9796(11) 8_455 ?
Cr1 O1 1.9796(11) 2_675 ?
Cr1 O1 1.9796(11) 7_575 ?
Cr1 O1 1.9796(11) 9_665 ?
Cr1 O1 1.9796(11) 3_465 ?
Fe1 O2 2.1174(13) 4_665 ?
Fe1 O2 2.1175(13) . ?
Fe1 O2 2.1174(13) 6_565 ?
Fe1 O2 2.1174(13) 3_565 ?
Fe1 O2 2.1175(13) 2_665 ?
Fe1 O2 2.1175(13) 5 ?
C2 N1 1.453(5) . ?
C2 H2A 0.9601 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N1 C3 1.447(10) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8673 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9602 . ?
C3 H3C 0.9600 . ?

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
O2 C1 O1 124.96(17) . . ?
O2 C1 H1 117.5 . . ?
O1 C1 H1 117.5 . . ?
O1 Cr1 O1 88.92(5) . 8_455 ?
O1 Cr1 O1 91.08(5) . 2_675 ?
O1 Cr1 O1 180.00(6) 8_455 2_675 ?
O1 Cr1 O1 180.0 . 7_575 ?
O1 Cr1 O1 91.08(5) 8_455 7_575 ?
O1 Cr1 O1 88.92(5) 2_675 7_575 ?
O1 Cr1 O1 88.91(5) . 9_665 ?
O1 Cr1 O1 91.08(5) 8_455 9_665 ?
O1 Cr1 O1 88.92(5) 2_675 9_665 ?
O1 Cr1 O1 91.08(5) 7_575 9_665 ?
O1 Cr1 O1 91.09(5) . 3_465 ?
O1 Cr1 O1 88.92(5) 8_455 3_465 ?
O1 Cr1 O1 91.08(5) 2_675 3_465 ?
O1 Cr1 O1 88.92(5) 7_575 3_465 ?
O1 Cr1 O1 180.0 9_665 3_465 ?
O2 Fe1 O2 88.76(8) 4_665 . ?
O2 Fe1 O2 93.11(6) 4_665 6_565 ?
O2 Fe1 O2 85.09(7) . 6_565 ?
O2 Fe1 O2 85.09(7) 4_665 3_565 ?
O2 Fe1 O2 93.11(6) . 3_565 ?
O2 Fe1 O2 177.48(7) 6_565 3_565 ?
O2 Fe1 O2 177.47(7) 4_665 2_665 ?
O2 Fe1 O2 93.11(6) . 2_665 ?
O2 Fe1 O2 88.76(8) 6_565 2_665 ?
O2 Fe1 O2 93.10(6) 3_565 2_665 ?
O2 Fe1 O2 93.10(6) 4_665 5 ?
O2 Fe1 O2 177.47(7) . 5 ?
O2 Fe1 O2 93.10(6) 6_565 5 ?
O2 Fe1 O2 88.76(8) 3_565 5 ?
O2 Fe1 O2 85.08(7) 2_665 5 ?
C1 O1 Cr1 126.11(11) . . ?
C1 O2 Fe1 125.76(12) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 108.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N1 C2 119.6(11) . . ?
C3 N1 H1A 109.3 . . ?
C2 N1 H1A 113.5 . . ?
C3 N1 H1B 90.2 . . ?
C2 N1 H1B 108.5 . . ?
H1A N1 H1B 113.7 . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 110.8 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 108.7 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 Cr1 -177.71(14) . . . . ?
O1 C1 O2 Fe1 -167.67(14) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1539328'
_audit_update_record             
;
2017-03-21 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H14 Cr N Ni O12'
_chemical_formula_weight         426.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

_cell_length_a                   8.1651(3)
_cell_length_b                   8.1651(3)
_cell_length_c                   13.5314(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     781.26(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6423
_cell_measurement_theta_min      2.881
_cell_measurement_theta_max      27.518

_exptl_crystal_description       block
_exptl_crystal_colour            Black-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.961
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6423
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             613
_reflns_number_gt                551
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0239P)²+1.1914P] 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         613
_refine_ls_number_parameters     59
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.010
_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 0.6631(4) 0.8714(3) 0.11987(15) 0.0220(5) Uani 1 1 d . . . . .
H1 H 0.649753 0.752355 0.111219 0.026 Uiso 1 1 calc R U . . .
Ni1 Ni 0.333333 0.666667 0.250000 0.01293(18) Uani 1 6 d S T P . .
Cr1 Cr 1.000000 1.000000 0.000000 0.00896(19) Uani 1 6 d S T P . .
O1 O 0.8055(2) 1.0105(2) 0.08221(12) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.5399(2) 0.8817(2) 0.16743(12) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.711(4) 1.272(4) 0.2788(12) 0.061(4) Uani 0.1667 1 d D U P A -1
H1A H 0.622416 1.150362 0.282563 0.074 Uiso 0.1667 1 d R U P A -1
H1B H 0.821366 1.277762 0.269683 0.074 Uiso 0.1667 1 d R U P A -1
C3 C 0.674(16) 1.339(13) 0.3755(9) 0.065(5) Uani 0.1667 1 d D U P A -1
H3A H 0.716577 1.471638 0.371362 0.097 Uiso 0.1667 1 calc R U P A -1
H3B H 0.740115 1.316677 0.427479 0.097 Uiso 0.1667 1 calc R U P A -1
H3C H 0.540386 1.270811 0.389180 0.097 Uiso 0.1667 1 calc R U P A -1
C2 C 0.670(13) 1.356(10) 0.1903(10) 0.066(5) Uani 0.1667 1 d D U P A -1
H2A H 0.758009 1.374061 0.138604 0.099 Uiso 0.1667 1 calc R U P A -1
H2B H 0.681950 1.475247 0.207783 0.099 Uiso 0.1667 1 calc R U P A -1
H2C H 0.543465 1.271630 0.167653 0.099 Uiso 0.1667 1 calc R U P A -1


_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 O2 1.232(3) . ?
C1 O1 1.258(3) . ?
C1 H1 0.9300 . ?
Ni1 O2 2.0530(16) 5 ?
Ni1 O2 2.0530(16) 2_665 ?
Ni1 O2 2.0530(16) . ?
Ni1 O2 2.0530(16) 4_665 ?
Ni1 O2 2.0530(16) 3_565 ?
Ni1 O2 2.0530(16) 6_565 ?
Cr1 O1 1.9753(15) 8_565 ?
Cr1 O1 1.9753(15) 2_765 ?
Cr1 O1 1.9753(15) . ?
Cr1 O1 1.9754(15) 9_655 ?
Cr1 O1 1.9754(15) 3_675 ?
Cr1 O1 1.9754(15) 7_775 ?
N1 C2 1.498(10) . ?
N1 C3 1.505(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8901 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O2 C1 O1 124.6(2) . . ?
O2 C1 H1 117.7 . . ?
O1 C1 H1 117.7 . . ?
O2 Ni1 O2 89.31(10) 5 2_665 ?
O2 Ni1 O2 84.40(10) 5 . ?
O2 Ni1 O2 93.20(7) 2_665 . ?
O2 Ni1 O2 93.20(7) 5 4_665 ?
O2 Ni1 O2 84.40(10) 2_665 4_665 ?
O2 Ni1 O2 176.63(10) . 4_665 ?
O2 Ni1 O2 176.63(10) 5 3_565 ?
O2 Ni1 O2 93.20(7) 2_665 3_565 ?
O2 Ni1 O2 93.20(7) . 3_565 ?
O2 Ni1 O2 89.31(10) 4_665 3_565 ?
O2 Ni1 O2 93.19(7) 5 6_565 ?
O2 Ni1 O2 176.63(10) 2_665 6_565 ?
O2 Ni1 O2 89.31(10) . 6_565 ?
O2 Ni1 O2 93.19(7) 4_665 6_565 ?
O2 Ni1 O2 84.40(10) 3_565 6_565 ?
O1 Cr1 O1 180.00(9) 8_565 2_765 ?
O1 Cr1 O1 88.61(7) 8_565 . ?
O1 Cr1 O1 91.39(7) 2_765 . ?
O1 Cr1 O1 91.39(7) 8_565 9_655 ?
O1 Cr1 O1 88.61(7) 2_765 9_655 ?
O1 Cr1 O1 88.61(7) . 9_655 ?
O1 Cr1 O1 88.61(7) 8_565 3_675 ?
O1 Cr1 O1 91.39(7) 2_765 3_675 ?
O1 Cr1 O1 91.39(7) . 3_675 ?
O1 Cr1 O1 180.00(8) 9_655 3_675 ?
O1 Cr1 O1 91.39(7) 8_565 7_775 ?
O1 Cr1 O1 88.61(7) 2_765 7_775 ?
O1 Cr1 O1 180.0 . 7_775 ?
O1 Cr1 O1 91.39(7) 9_655 7_775 ?
O1 Cr1 O1 88.61(7) 3_675 7_775 ?
C1 O1 Cr1 126.15(15) . . ?
C1 O2 Ni1 125.12(16) . . ?
C2 N1 C3 113.5(11) . . ?
C2 N1 H1A 108.3 . . ?
C3 N1 H1A 99.1 . . ?
C2 N1 H1B 108.4 . . ?
C3 N1 H1B 119.0 . . ?
H1A N1 H1B 107.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 Cr1 -176.80(17) . . . . ?
O1 C1 O2 Ni1 -168.44(17) . . . . ?

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
C1 H1 O2 0.93 2.57 3.124(3) 118.8 3_565
N1 H1A O2 0.89 2.49 3.15(2) 131.2 .
N1 H1A O2 0.89 2.34 3.19(3) 158.1 5
N1 H1B O2 0.89 2.28 2.98(3) 134.6 4_775
C3 H3A O1 0.96 2.44 3.37(8) 161.6 6_575
C3 H3A O2 0.96 2.62 3.34(4) 132.1 6_575
C3 H3C O1 0.96 2.52 3.45(12) 163.1 5

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.063

