# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mrRTA
_database_code_depnum_ccdc_archive 'CCDC 1946437'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-14 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         '0.25(C24 Cr4 K4 N24), 2(C H6 N)'
_chemical_formula_sum            'C8 H12 Cr K N8'
_chemical_formula_weight         311.36

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   13.995(3)
_cell_length_b                   8.052(4)
_cell_length_c                   13.996(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.68(2)
_cell_angle_gamma                90
_cell_volume                     1494(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7931
_cell_measurement_theta_min      3.0740
_cell_measurement_theta_max      36.8170

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            7450
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_full        25.484
_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             1388
_reflns_number_gt                1328
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 4.0'
_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)+(0.0532P)²+0.7076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1388
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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
K1 K 0.0000 0.20958(8) 0.2500 0.03089(18) Uani 1 2 d S T P . .
Cr1 Cr 0.2500 0.2500 0.0000 0.02072(17) Uani 1 2 d S . P . .
N2 N 0.05653(12) 0.1808(2) 0.07100(12) 0.0408(4) Uani 1 1 d . . . . .
N4 N 0.36961(17) 0.2873(3) 0.39591(19) 0.0437(4) Uani 1 1 d . . . . .
N3 N 0.34625(13) -0.0922(2) 0.10839(14) 0.0472(5) Uani 1 1 d . . . . .
C2 C 0.12576(13) 0.2061(2) 0.04661(13) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.35248(17) 0.4555(3) 0.20370(14) 0.0609(6) Uani 1 1 d . . . . .
C1 C 0.31735(14) 0.3825(2) 0.13092(13) 0.0335(4) Uani 1 1 d . . . . .
C3 C 0.31429(12) 0.0303(2) 0.07029(12) 0.0289(4) Uani 1 1 d . . . . .
C4 C 0.4011(3) 0.1329(4) 0.3593(2) 0.0588(6) Uani 1 1 d . . . . .
H4D H 0.466(3) 0.167(6) 0.352(3) 0.114(14) Uiso 1 1 d . . . . .
H4A H 0.407(2) 0.315(4) 0.449(2) 0.063(9) Uiso 1 1 d . . . . .
H4B H 0.310(3) 0.273(4) 0.395(3) 0.076(11) Uiso 1 1 d . . . . .
H4E H 0.357(3) 0.113(5) 0.304(3) 0.088(11) Uiso 1 1 d . . . . .
H4C H 0.3703(19) 0.368(4) 0.352(2) 0.051(7) Uiso 1 1 d . . . . .
H4F H 0.406(3) 0.060(6) 0.402(3) 0.115(15) Uiso 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
K1 N1 2.831(2) 3_445 ?
K1 N1 2.831(2) 4_545 ?
K1 N2 2.8680(18) . ?
K1 N2 2.8681(18) 2 ?
K1 N3 2.8935(19) 4 ?
K1 N3 2.8935(18) 3_455 ?
K1 Cr1 5.5078(16) 4_545 ?
K1 Cr1 5.6949(13) 2 ?
K1 Cr1 5.6949(12) . ?
K1 Cr1 5.9647(18) 4 ?
K1 Cr1 5.9647(18) 3_455 ?
K1 Cr1 12.635(2) 3_545 ?
Cr1 C1 2.0683(19) . ?
Cr1 C1 2.0683(19) 7 ?
Cr1 C2 2.0737(18) 7 ?
Cr1 C2 2.0738(18) . ?
Cr1 C3 2.0831(19) 7 ?
Cr1 C3 2.0831(19) . ?
Cr1 Cr1 8.052(4) 1_545 ?
Cr1 Cr1 8.0730(16) 3_455 ?
Cr1 Cr1 8.0730(16) 3_545 ?
Cr1 Cr1 8.073(2) 4 ?
Cr1 Cr1 8.073(2) 4_545 ?
N2 C2 1.144(2) . ?
N4 C4 1.465(4) . ?
N4 H4A 0.79(3) . ?
N4 H4B 0.83(4) . ?
N4 H4C 0.90(3) . ?
N3 C3 1.143(2) . ?
N3 K1 2.8935(18) 3_545 ?
N1 C1 1.142(3) . ?
N1 K1 2.831(2) 3 ?
C4 H4D 0.98(5) . ?
C4 H4E 0.84(3) . ?
C4 H4F 0.82(4) . ?

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 K1 N1 87.41(11) 3_445 4_545 ?
N1 K1 N2 97.28(6) 3_445 . ?
N1 K1 N2 75.91(6) 4_545 . ?
N1 K1 N2 75.91(6) 3_445 2 ?
N1 K1 N2 97.28(6) 4_545 2 ?
N2 K1 N2 170.74(8) . 2 ?
N1 K1 N3 152.04(6) 3_445 4 ?
N1 K1 N3 85.07(7) 4_545 4 ?
N2 K1 N3 106.87(5) . 4 ?
N2 K1 N3 78.40(5) 2 4 ?
N1 K1 N3 85.07(7) 3_445 3_455 ?
N1 K1 N3 152.04(6) 4_545 3_455 ?
N2 K1 N3 78.40(5) . 3_455 ?
N2 K1 N3 106.87(5) 2 3_455 ?
N3 K1 N3 113.06(9) 4 3_455 ?
N1 K1 Cr1 85.87(6) 3_445 4_545 ?
N1 K1 Cr1 25.91(4) 4_545 4_545 ?
N2 K1 Cr1 101.76(4) . 4_545 ?
N2 K1 Cr1 71.80(4) 2 4_545 ?
N3 K1 Cr1 75.74(5) 4 4_545 ?
N3 K1 Cr1 170.88(4) 3_455 4_545 ?
N1 K1 Cr1 68.62(5) 3_445 2 ?
N1 K1 Cr1 116.57(5) 4_545 2 ?
N2 K1 Cr1 159.55(3) . 2 ?
N2 K1 Cr1 21.92(3) 2 2 ?
N3 K1 Cr1 90.92(4) 4 2 ?
N3 K1 Cr1 85.46(4) 3_455 2 ?
Cr1 K1 Cr1 92.197(17) 4_545 2 ?
N1 K1 Cr1 116.57(5) 3_445 . ?
N1 K1 Cr1 68.62(5) 4_545 . ?
N2 K1 Cr1 21.92(3) . . ?
N2 K1 Cr1 159.55(3) 2 . ?
N3 K1 Cr1 85.46(4) 4 . ?
N3 K1 Cr1 90.92(4) 3_455 . ?
Cr1 K1 Cr1 92.204(16) 4_545 . ?
Cr1 K1 Cr1 173.447(13) 2 . ?
N1 K1 Cr1 155.43(4) 3_445 4 ?
N1 K1 Cr1 98.36(6) 4_545 4 ?
N2 K1 Cr1 107.29(4) . 4 ?
N2 K1 Cr1 79.66(4) 2 4 ?
N3 K1 Cr1 13.61(4) 4 4 ?
N3 K1 Cr1 99.63(5) 3_455 4 ?
Cr1 K1 Cr1 89.06(3) 4_545 4 ?
Cr1 K1 Cr1 87.607(16) 2 4 ?
Cr1 K1 Cr1 87.613(16) . 4 ?
N1 K1 Cr1 98.36(6) 3_445 3_455 ?
N1 K1 Cr1 155.43(4) 4_545 3_455 ?
N2 K1 Cr1 79.66(4) . 3_455 ?
N2 K1 Cr1 107.29(4) 2 3_455 ?
N3 K1 Cr1 99.63(5) 4 3_455 ?
N3 K1 Cr1 13.61(4) 3_455 3_455 ?
Cr1 K1 Cr1 175.364(9) 4_545 3_455 ?
Cr1 K1 Cr1 87.613(16) 2 3_455 ?
Cr1 K1 Cr1 87.607(16) . 3_455 ?
Cr1 K1 Cr1 86.30(3) 4 3_455 ?
N1 K1 Cr1 109.55(5) 3_445 3_545 ?
N1 K1 Cr1 40.71(5) 4_545 3_545 ?
N2 K1 Cr1 41.27(4) . 3_545 ?
N2 K1 Cr1 134.78(4) 2 3_545 ?
N3 K1 Cr1 81.36(4) 4 3_545 ?
N3 K1 Cr1 118.25(4) 3_455 3_545 ?
Cr1 K1 Cr1 64.159(16) 4_545 3_545 ?
Cr1 K1 Cr1 156.241(9) 2 3_545 ?
Cr1 K1 Cr1 28.143(10) . 3_545 ?
Cr1 K1 Cr1 89.592(18) 4 3_545 ?
Cr1 K1 Cr1 115.751(15) 3_455 3_545 ?
C1 Cr1 C1 180.0 . 7 ?
C1 Cr1 C2 90.04(7) . 7 ?
C1 Cr1 C2 89.96(7) 7 7 ?
C1 Cr1 C2 89.96(7) . . ?
C1 Cr1 C2 90.04(7) 7 . ?
C2 Cr1 C2 180.0 7 . ?
C1 Cr1 C3 89.18(8) . 7 ?
C1 Cr1 C3 90.82(8) 7 7 ?
C2 Cr1 C3 89.17(7) 7 7 ?
C2 Cr1 C3 90.83(7) . 7 ?
C1 Cr1 C3 90.82(8) . . ?
C1 Cr1 C3 89.18(8) 7 . ?
C2 Cr1 C3 90.83(7) 7 . ?
C2 Cr1 C3 89.17(7) . . ?
C3 Cr1 C3 180.0 7 . ?
C1 Cr1 K1 71.37(5) . . ?
C1 Cr1 K1 108.63(5) 7 . ?
C2 Cr1 K1 160.92(5) 7 . ?
C2 Cr1 K1 19.08(5) . . ?
C3 Cr1 K1 94.66(5) 7 . ?
C3 Cr1 K1 85.34(5) . . ?
C1 Cr1 Cr1 121.05(5) . 1_545 ?
C1 Cr1 Cr1 58.95(5) 7 1_545 ?
C2 Cr1 Cr1 99.81(5) 7 1_545 ?
C2 Cr1 Cr1 80.19(5) . 1_545 ?
C3 Cr1 Cr1 148.12(5) 7 1_545 ?
C3 Cr1 Cr1 31.88(5) . 1_545 ?
K1 Cr1 Cr1 86.724(7) . 1_545 ?
C1 Cr1 Cr1 83.79(6) . 3_455 ?
C1 Cr1 Cr1 96.21(6) 7 3_455 ?
C2 Cr1 Cr1 136.81(5) 7 3_455 ?
C2 Cr1 Cr1 43.19(5) . 3_455 ?
C3 Cr1 Cr1 48.19(5) 7 3_455 ?
C3 Cr1 Cr1 131.82(5) . 3_455 ?
K1 Cr1 Cr1 47.578(15) . 3_455 ?
Cr1 Cr1 Cr1 119.914(14) 1_545 3_455 ?
C1 Cr1 Cr1 96.21(6) . 3_545 ?
C1 Cr1 Cr1 83.79(6) 7 3_545 ?
C2 Cr1 Cr1 43.19(5) 7 3_545 ?
C2 Cr1 Cr1 136.81(5) . 3_545 ?
C3 Cr1 Cr1 131.81(5) 7 3_545 ?
C3 Cr1 Cr1 48.18(5) . 3_545 ?
K1 Cr1 Cr1 132.422(14) . 3_545 ?
Cr1 Cr1 Cr1 60.086(14) 1_545 3_545 ?
Cr1 Cr1 Cr1 180.0 3_455 3_545 ?
C1 Cr1 Cr1 26.02(5) . 4 ?
C1 Cr1 Cr1 153.98(5) 7 4 ?
C2 Cr1 Cr1 114.86(5) 7 4 ?
C2 Cr1 Cr1 65.14(5) . 4 ?
C3 Cr1 Cr1 82.30(5) 7 4 ?
C3 Cr1 Cr1 97.70(5) . 4 ?
K1 Cr1 Cr1 47.575(15) . 4 ?
Cr1 Cr1 Cr1 119.912(14) 1_545 4 ?
Cr1 Cr1 Cr1 60.704(18) 3_455 4 ?
Cr1 Cr1 Cr1 119.296(18) 3_545 4 ?
C1 Cr1 Cr1 67.41(6) . 4_545 ?
C1 Cr1 Cr1 112.59(6) 7 4_545 ?
C2 Cr1 Cr1 126.19(5) 7 4_545 ?
C2 Cr1 Cr1 53.81(5) . 4_545 ?
C3 Cr1 Cr1 135.47(5) 7 4_545 ?
C3 Cr1 Cr1 44.53(5) . 4_545 ?
K1 Cr1 Cr1 42.978(13) . 4_545 ?
Cr1 Cr1 Cr1 60.088(14) 1_545 4_545 ?
Cr1 Cr1 Cr1 90.46(2) 3_455 4_545 ?
Cr1 Cr1 Cr1 89.54(2) 3_545 4_545 ?
Cr1 Cr1 Cr1 59.82(3) 4 4_545 ?
C2 N2 K1 138.01(14) . . ?
C4 N4 H4A 113(2) . . ?
C4 N4 H4B 107(2) . . ?
H4A N4 H4B 115(3) . . ?
C4 N4 H4C 107.8(18) . . ?
H4A N4 H4C 106(3) . . ?
H4B N4 H4C 108(3) . . ?
C3 N3 K1 152.88(16) . 3_545 ?
N2 C2 Cr1 179.00(17) . . ?
C1 N1 K1 130.56(16) . 3 ?
N1 C1 Cr1 178.41(18) . . ?
N3 C3 Cr1 177.62(16) . . ?
N4 C4 H4D 101(3) . . ?
N4 C4 H4E 105(3) . . ?
H4D C4 H4E 113(3) . . ?
N4 C4 H4F 108(3) . . ?
H4D C4 H4F 114(4) . . ?
H4E C4 H4F 114(4) . . ?


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
N4 H4C N1 0.90(3) 2.13(3) 2.952(3) 152(3) .
N4 H4A N2 0.79(3) 2.24(3) 2.968(3) 154(3) 8_556
N4 H4B N3 0.83(4) 2.43(4) 3.155(3) 146(3) 4

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.100

