# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mm074
_database_code_depnum_ccdc_archive 'CCDC 2330754'
loop_
_audit_author_name
_audit_author_address
'Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H48 Cr N4 P4'
_chemical_formula_sum            'C20 H48 Cr N4 P4'
_chemical_formula_weight         520.50

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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.2082(4)
_cell_length_b                   10.3281(5)
_cell_length_c                   16.6727(8)
_cell_angle_alpha                104.253(2)
_cell_angle_beta                 90.264(2)
_cell_angle_gamma                102.507(2)
_cell_volume                     1334.90(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      35.08

_exptl_crystal_description       rectangular_prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.306
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87915
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.262
_diffrn_reflns_theta_max         33.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10628
_reflns_number_gt                9575
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0299P)²+0.8434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10628
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Cr1 Cr 0.000000 0.000000 0.000000 0.00781(4) Uani 1 2 d S . P . .
P1 P 0.10462(3) -0.12476(3) 0.07922(2) 0.00988(5) Uani 1 1 d . . . . .
P2 P 0.15408(3) 0.18320(3) 0.10137(2) 0.00974(5) Uani 1 1 d . . . . .
N1 N -0.19007(11) -0.00207(9) 0.06552(6) 0.01408(15) Uani 1 1 d . . . . .
N2 N -0.30073(13) -0.00604(11) 0.10261(7) 0.02188(19) Uani 1 1 d . . . . .
Cr2 Cr 0.500000 0.000000 0.500000 0.00859(4) Uani 1 2 d S . P . .
P3 P 0.67434(3) 0.12690(3) 0.42225(2) 0.01090(5) Uani 1 1 d . . . . .
P4 P 0.54780(3) -0.18236(3) 0.39543(2) 0.01102(5) Uani 1 1 d . . . . .
N3 N 0.31150(12) 0.00921(9) 0.43676(6) 0.01426(15) Uani 1 1 d . . . . .
N4 N 0.20259(14) 0.01801(11) 0.40074(7) 0.02237(19) Uani 1 1 d . . . . .
C1 C -0.03820(14) -0.22502(12) 0.13866(7) 0.01671(18) Uani 1 1 d . . . . .
H1A H 0.031(2) -0.2421(18) 0.1800(11) 0.024(4) Uiso 1 1 d . . . . .
H1B H -0.105(3) -0.170(2) 0.1673(13) 0.035(5) Uiso 1 1 d . . . . .
C2 C -0.14792(19) -0.35764(15) 0.08755(10) 0.0300(3) Uani 1 1 d . . . . .
H2A H -0.221(3) -0.399(2) 0.1210(13) 0.036(5) Uiso 1 1 d . . . . .
H2B H -0.206(3) -0.346(2) 0.0446(15) 0.049(6) Uiso 1 1 d . . . . .
H2C H -0.083(3) -0.424(2) 0.0593(15) 0.051(6) Uiso 1 1 d . . . . .
C3 C 0.24623(13) -0.00929(11) 0.16796(6) 0.01517(17) Uani 1 1 d . . . . .
H3A H 0.246(2) -0.0542(18) 0.2136(11) 0.022(4) Uiso 1 1 d . . . . .
H3B H 0.358(2) 0.0087(17) 0.1490(10) 0.020(4) Uiso 1 1 d . . . . .
C4 C 0.18567(13) 0.12395(11) 0.19526(6) 0.01438(17) Uani 1 1 d . . . . .
H4A H 0.261(2) 0.1944(18) 0.2373(11) 0.023(4) Uiso 1 1 d . . . . .
H4B H 0.078(2) 0.1079(18) 0.2173(11) 0.022(4) Uiso 1 1 d . . . . .
C5 C 0.37412(13) 0.24503(11) 0.07948(7) 0.01544(17) Uani 1 1 d . . . . .
H5A H 0.419(2) 0.1665(19) 0.0669(12) 0.028(5) Uiso 1 1 d . . . . .
H5B H 0.374(2) 0.271(2) 0.0288(12) 0.030(5) Uiso 1 1 d . . . . .
C6 C 0.48584(16) 0.35828(16) 0.14473(10) 0.0292(3) Uani 1 1 d . . . . .
H6A H 0.599(2) 0.379(2) 0.1278(12) 0.032(5) Uiso 1 1 d . . . . .
H6B H 0.446(3) 0.447(3) 0.1523(16) 0.060(7) Uiso 1 1 d . . . . .
H6C H 0.484(3) 0.337(3) 0.1915(16) 0.058(7) Uiso 1 1 d . . . . .
C7 C 0.09371(14) 0.34632(11) 0.14815(7) 0.01673(18) Uani 1 1 d . . . . .
H7A H 0.179(2) 0.4019(18) 0.1903(11) 0.025(4) Uiso 1 1 d . . . . .
H7B H 0.098(2) 0.3960(19) 0.1049(12) 0.027(4) Uiso 1 1 d . . . . .
C8 C -0.07455(14) 0.32868(13) 0.18725(7) 0.0197(2) Uani 1 1 d . . . . .
H8A H -0.101(2) 0.416(2) 0.2077(12) 0.032(5) Uiso 1 1 d . . . . .
H8B H -0.161(2) 0.2740(19) 0.1488(11) 0.026(4) Uiso 1 1 d . . . . .
H8C H -0.073(2) 0.288(2) 0.2333(12) 0.033(5) Uiso 1 1 d . . . . .
C9 C 0.23540(13) -0.24366(11) 0.03074(6) 0.01445(17) Uani 1 1 d . . . . .
H9A H 0.161(2) -0.3175(17) -0.0108(10) 0.018(4) Uiso 1 1 d . . . . .
H9B H 0.315(2) -0.1921(18) 0.0016(11) 0.025(4) Uiso 1 1 d . . . . .
C10 C 0.32725(15) -0.30496(12) 0.08664(7) 0.01821(19) Uani 1 1 d . . . . .
H10A H 0.387(2) -0.3692(18) 0.0545(11) 0.024(4) Uiso 1 1 d . . . . .
H10B H 0.408(2) -0.2335(19) 0.1260(12) 0.027(4) Uiso 1 1 d . . . . .
H10C H 0.248(2) -0.3562(19) 0.1171(11) 0.026(4) Uiso 1 1 d . . . . .
C17 C 0.75487(14) 0.01192(12) 0.33484(7) 0.01617(18) Uani 1 1 d . . . . .
H17A H 0.785(2) 0.0580(18) 0.2913(11) 0.021(4) Uiso 1 1 d . . . . .
H17B H 0.851(2) -0.0100(19) 0.3556(11) 0.025(4) Uiso 1 1 d . . . . .
C18 C 0.61675(14) -0.11800(11) 0.30405(6) 0.01515(17) Uani 1 1 d . . . . .
H18A H 0.652(2) -0.1863(18) 0.2600(11) 0.025(4) Uiso 1 1 d . . . . .
H18B H 0.522(2) -0.0980(18) 0.2820(11) 0.021(4) Uiso 1 1 d . . . . .
C19 C 0.39041(14) -0.33961(11) 0.34611(7) 0.01805(19) Uani 1 1 d . . . . .
H19A H 0.439(2) -0.3955(19) 0.3015(12) 0.027(4) Uiso 1 1 d . . . . .
H19B H 0.362(2) -0.3958(19) 0.3851(11) 0.025(4) Uiso 1 1 d . . . . .
C20 C 0.23285(14) -0.31120(13) 0.31219(7) 0.0203(2) Uani 1 1 d . . . . .
H20A H 0.155(3) -0.396(2) 0.2880(13) 0.040(5) Uiso 1 1 d . . . . .
H20B H 0.179(2) -0.2565(18) 0.3549(11) 0.021(4) Uiso 1 1 d . . . . .
H20C H 0.257(2) -0.263(2) 0.2687(13) 0.034(5) Uiso 1 1 d . . . . .
C21 C 0.72586(15) -0.25662(13) 0.41444(7) 0.0189(2) Uani 1 1 d . . . . .
H21A H 0.815(3) -0.185(2) 0.4394(13) 0.039(5) Uiso 1 1 d . . . . .
H21B H 0.696(2) -0.304(2) 0.4552(12) 0.032(5) Uiso 1 1 d . . . . .
C22 C 0.78779(16) -0.35050(14) 0.34157(9) 0.0241(2) Uani 1 1 d . . . . .
H22A H 0.875(2) -0.392(2) 0.3593(12) 0.033(5) Uiso 1 1 d . . . . .
H22B H 0.704(3) -0.422(2) 0.3101(15) 0.051(6) Uiso 1 1 d . . . . .
H22C H 0.836(3) -0.298(2) 0.3044(14) 0.044(6) Uiso 1 1 d . . . . .
C13 C 0.58678(14) 0.22447(12) 0.36019(7) 0.01785(19) Uani 1 1 d . . . . .
H13A H 0.669(2) 0.2500(19) 0.3226(11) 0.025(4) Uiso 1 1 d . . . . .
H13B H 0.499(3) 0.164(2) 0.3258(13) 0.039(5) Uiso 1 1 d . . . . .
C14 C 0.5280(3) 0.3474(2) 0.40934(12) 0.0415(4) Uani 1 1 d . . . . .
H14A H 0.488(3) 0.396(2) 0.3739(14) 0.044(6) Uiso 1 1 d . . . . .
H14B H 0.439(4) 0.321(3) 0.4384(18) 0.073(9) Uiso 1 1 d . . . . .
H14C H 0.609(3) 0.410(3) 0.4451(17) 0.058(8) Uiso 1 1 d . . . . .
C15 C 0.86846(13) 0.24839(12) 0.47162(7) 0.01654(18) Uani 1 1 d . . . . .
H15A H 0.836(2) 0.3195(19) 0.5133(11) 0.025(4) Uiso 1 1 d . . . . .
H15B H 0.920(2) 0.1984(18) 0.5008(11) 0.023(4) Uiso 1 1 d . . . . .
C16 C 0.99229(15) 0.31303(13) 0.41683(8) 0.0213(2) Uani 1 1 d . . . . .
H16A H 1.085(2) 0.375(2) 0.4501(12) 0.032(5) Uiso 1 1 d . . . . .
H16B H 1.033(2) 0.2422(19) 0.3748(11) 0.025(4) Uiso 1 1 d . . . . .
H16C H 0.947(2) 0.365(2) 0.3893(12) 0.032(5) 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
Cr1 N1 1.9081(10) . ?
Cr1 N1 1.9081(10) 2 ?
Cr1 P2 2.3249(3) . ?
Cr1 P2 2.3249(3) 2 ?
Cr1 P1 2.3343(3) . ?
Cr1 P1 2.3343(3) 2 ?
P1 C9 1.8450(10) . ?
P1 C1 1.8490(11) . ?
P1 C3 1.8648(10) . ?
P2 C7 1.8467(11) . ?
P2 C5 1.8505(10) . ?
P2 C4 1.8517(11) . ?
N1 N2 1.1003(14) . ?
Cr2 N3 1.9008(10) . ?
Cr2 N3 1.9008(10) 2_656 ?
Cr2 P4 2.3346(3) . ?
Cr2 P4 2.3346(3) 2_656 ?
Cr2 P3 2.3425(3) . ?
Cr2 P3 2.3425(3) 2_656 ?
P3 C15 1.8451(11) . ?
P3 C13 1.8501(11) . ?
P3 C17 1.8622(11) . ?
P4 C19 1.8457(11) . ?
P4 C21 1.8509(11) . ?
P4 C18 1.8512(11) . ?
N3 N4 1.1069(14) . ?
C1 C2 1.5157(18) . ?
C1 H1A 0.962(18) . ?
C1 H1B 0.93(2) . ?
C2 H2A 0.93(2) . ?
C2 H2B 0.91(2) . ?
C2 H2C 0.99(2) . ?
C3 C4 1.5291(15) . ?
C3 H3A 0.982(17) . ?
C3 H3B 0.968(17) . ?
C4 H4A 0.977(18) . ?
C4 H4B 0.953(17) . ?
C5 C6 1.5140(16) . ?
C5 H5A 0.942(19) . ?
C5 H5B 0.947(19) . ?
C6 H6A 0.97(2) . ?
C6 H6B 1.02(3) . ?
C6 H6C 0.86(3) . ?
C7 C8 1.5243(16) . ?
C7 H7A 0.968(18) . ?
C7 H7B 0.979(19) . ?
C8 H8A 0.95(2) . ?
C8 H8B 0.937(18) . ?
C8 H8C 0.96(2) . ?
C9 C10 1.5259(15) . ?
C9 H9A 0.986(17) . ?
C9 H9B 0.961(18) . ?
C10 H10A 0.969(18) . ?
C10 H10B 0.978(19) . ?
C10 H10C 0.971(19) . ?
C17 C18 1.5316(16) . ?
C17 H17A 0.968(17) . ?
C17 H17B 0.949(18) . ?
C18 H18A 0.976(18) . ?
C18 H18B 0.942(17) . ?
C19 C20 1.5225(17) . ?
C19 H19A 0.971(19) . ?
C19 H19B 0.971(18) . ?
C20 H20A 0.96(2) . ?
C20 H20B 0.964(18) . ?
C20 H20C 0.97(2) . ?
C21 C22 1.5211(16) . ?
C21 H21A 0.93(2) . ?
C21 H21B 0.94(2) . ?
C22 H22A 0.99(2) . ?
C22 H22B 0.94(2) . ?
C22 H22C 0.95(2) . ?
C13 C14 1.507(2) . ?
C13 H13A 0.963(18) . ?
C13 H13B 0.93(2) . ?
C14 H14A 0.96(2) . ?
C14 H14B 0.91(3) . ?
C14 H14C 0.92(3) . ?
C15 C16 1.5258(16) . ?
C15 H15A 0.965(18) . ?
C15 H15B 0.950(18) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.996(18) . ?
C16 H16C 0.92(2) . ?

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 Cr1 N1 180.0 . 2 ?
N1 Cr1 P2 90.21(3) . . ?
N1 Cr1 P2 89.79(3) 2 . ?
N1 Cr1 P2 89.79(3) . 2 ?
N1 Cr1 P2 90.21(3) 2 2 ?
P2 Cr1 P2 180.000(17) . 2 ?
N1 Cr1 P1 89.25(3) . . ?
N1 Cr1 P1 90.75(3) 2 . ?
P2 Cr1 P1 81.650(9) . . ?
P2 Cr1 P1 98.350(9) 2 . ?
N1 Cr1 P1 90.75(3) . 2 ?
N1 Cr1 P1 89.25(3) 2 2 ?
P2 Cr1 P1 98.350(9) . 2 ?
P2 Cr1 P1 81.650(9) 2 2 ?
P1 Cr1 P1 180.000(14) . 2 ?
C9 P1 C1 103.12(5) . . ?
C9 P1 C3 101.72(5) . . ?
C1 P1 C3 97.98(5) . . ?
C9 P1 Cr1 119.24(3) . . ?
C1 P1 Cr1 119.97(4) . . ?
C3 P1 Cr1 111.38(3) . . ?
C7 P2 C5 101.35(5) . . ?
C7 P2 C4 100.58(5) . . ?
C5 P2 C4 100.15(5) . . ?
C7 P2 Cr1 126.53(4) . . ?
C5 P2 Cr1 115.51(4) . . ?
C4 P2 Cr1 108.86(3) . . ?
N2 N1 Cr1 178.56(9) . . ?
N3 Cr2 N3 180.0 . 2_656 ?
N3 Cr2 P4 90.59(3) . . ?
N3 Cr2 P4 89.41(3) 2_656 . ?
N3 Cr2 P4 89.41(3) . 2_656 ?
N3 Cr2 P4 90.59(3) 2_656 2_656 ?
P4 Cr2 P4 180.000(11) . 2_656 ?
N3 Cr2 P3 89.29(3) . . ?
N3 Cr2 P3 90.71(3) 2_656 . ?
P4 Cr2 P3 81.583(10) . . ?
P4 Cr2 P3 98.417(10) 2_656 . ?
N3 Cr2 P3 90.71(3) . 2_656 ?
N3 Cr2 P3 89.29(3) 2_656 2_656 ?
P4 Cr2 P3 98.417(10) . 2_656 ?
P4 Cr2 P3 81.583(10) 2_656 2_656 ?
P3 Cr2 P3 180.0 . 2_656 ?
C15 P3 C13 102.85(5) . . ?
C15 P3 C17 101.88(5) . . ?
C13 P3 C17 97.26(5) . . ?
C15 P3 Cr2 119.92(4) . . ?
C13 P3 Cr2 120.25(4) . . ?
C17 P3 Cr2 111.01(4) . . ?
C19 P4 C21 100.54(6) . . ?
C19 P4 C18 101.04(5) . . ?
C21 P4 C18 100.29(5) . . ?
C19 P4 Cr2 125.62(4) . . ?
C21 P4 Cr2 116.91(4) . . ?
C18 P4 Cr2 108.72(4) . . ?
N4 N3 Cr2 178.25(9) . . ?
C2 C1 P1 115.27(9) . . ?
C2 C1 H1A 110.9(11) . . ?
P1 C1 H1A 106.5(11) . . ?
C2 C1 H1B 109.3(13) . . ?
P1 C1 H1B 108.3(13) . . ?
H1A C1 H1B 106.2(16) . . ?
C1 C2 H2A 110.3(13) . . ?
C1 C2 H2B 113.1(15) . . ?
H2A C2 H2B 109.8(19) . . ?
C1 C2 H2C 112.9(14) . . ?
H2A C2 H2C 108.1(19) . . ?
H2B C2 H2C 102(2) . . ?
C4 C3 P1 108.08(7) . . ?
C4 C3 H3A 111.2(10) . . ?
P1 C3 H3A 110.0(10) . . ?
C4 C3 H3B 110.4(10) . . ?
P1 C3 H3B 108.0(10) . . ?
H3A C3 H3B 109.1(14) . . ?
C3 C4 P2 107.69(7) . . ?
C3 C4 H4A 113.2(10) . . ?
P2 C4 H4A 111.8(10) . . ?
C3 C4 H4B 110.8(10) . . ?
P2 C4 H4B 105.3(10) . . ?
H4A C4 H4B 107.8(14) . . ?
C6 C5 P2 118.77(8) . . ?
C6 C5 H5A 110.2(11) . . ?
P2 C5 H5A 105.2(11) . . ?
C6 C5 H5B 109.7(12) . . ?
P2 C5 H5B 108.0(12) . . ?
H5A C5 H5B 103.9(16) . . ?
C5 C6 H6A 111.6(12) . . ?
C5 C6 H6B 110.1(14) . . ?
H6A C6 H6B 105.1(18) . . ?
C5 C6 H6C 110.6(17) . . ?
H6A C6 H6C 111(2) . . ?
H6B C6 H6C 108(2) . . ?
C8 C7 P2 113.92(8) . . ?
C8 C7 H7A 108.7(11) . . ?
P2 C7 H7A 108.6(11) . . ?
C8 C7 H7B 112.6(11) . . ?
P2 C7 H7B 106.9(11) . . ?
H7A C7 H7B 105.6(15) . . ?
C7 C8 H8A 109.9(12) . . ?
C7 C8 H8B 111.7(11) . . ?
H8A C8 H8B 107.6(16) . . ?
C7 C8 H8C 111.5(12) . . ?
H8A C8 H8C 107.7(16) . . ?
H8B C8 H8C 108.3(16) . . ?
C10 C9 P1 118.31(8) . . ?
C10 C9 H9A 109.9(10) . . ?
P1 C9 H9A 105.7(10) . . ?
C10 C9 H9B 109.7(11) . . ?
P1 C9 H9B 104.7(11) . . ?
H9A C9 H9B 108.0(14) . . ?
C9 C10 H10A 111.3(11) . . ?
C9 C10 H10B 111.2(11) . . ?
H10A C10 H10B 108.2(15) . . ?
C9 C10 H10C 110.5(11) . . ?
H10A C10 H10C 106.4(15) . . ?
H10B C10 H10C 109.1(15) . . ?
C18 C17 P3 107.45(7) . . ?
C18 C17 H17A 111.3(10) . . ?
P3 C17 H17A 109.9(10) . . ?
C18 C17 H17B 110.2(11) . . ?
P3 C17 H17B 107.9(11) . . ?
H17A C17 H17B 110.0(15) . . ?
C17 C18 P4 107.44(7) . . ?
C17 C18 H18A 112.6(11) . . ?
P4 C18 H18A 113.3(11) . . ?
C17 C18 H18B 111.1(11) . . ?
P4 C18 H18B 105.8(11) . . ?
H18A C18 H18B 106.4(15) . . ?
C20 C19 P4 113.30(8) . . ?
C20 C19 H19A 109.2(11) . . ?
P4 C19 H19A 109.3(11) . . ?
C20 C19 H19B 109.9(11) . . ?
P4 C19 H19B 110.0(11) . . ?
H19A C19 H19B 104.7(15) . . ?
C19 C20 H20A 110.2(13) . . ?
C19 C20 H20B 111.8(10) . . ?
H20A C20 H20B 108.4(16) . . ?
C19 C20 H20C 111.3(12) . . ?
H20A C20 H20C 106.9(17) . . ?
H20B C20 H20C 108.0(15) . . ?
C22 C21 P4 118.57(8) . . ?
C22 C21 H21A 108.8(13) . . ?
P4 C21 H21A 108.0(13) . . ?
C22 C21 H21B 108.7(12) . . ?
P4 C21 H21B 107.1(12) . . ?
H21A C21 H21B 104.8(17) . . ?
C21 C22 H22A 111.9(12) . . ?
C21 C22 H22B 114.2(14) . . ?
H22A C22 H22B 108.2(18) . . ?
C21 C22 H22C 108.8(13) . . ?
H22A C22 H22C 107.5(17) . . ?
H22B C22 H22C 105.9(19) . . ?
C14 C13 P3 115.51(10) . . ?
C14 C13 H13A 111.2(11) . . ?
P3 C13 H13A 107.8(11) . . ?
C14 C13 H13B 110.0(13) . . ?
P3 C13 H13B 107.4(13) . . ?
H13A C13 H13B 104.3(16) . . ?
C13 C14 H14A 111.8(13) . . ?
C13 C14 H14B 110.6(18) . . ?
H14A C14 H14B 105(2) . . ?
C13 C14 H14C 114.0(16) . . ?
H14A C14 H14C 106(2) . . ?
H14B C14 H14C 109(2) . . ?
C16 C15 P3 118.62(8) . . ?
C16 C15 H15A 109.6(11) . . ?
P3 C15 H15A 106.8(11) . . ?
C16 C15 H15B 110.2(11) . . ?
P3 C15 H15B 104.7(11) . . ?
H15A C15 H15B 106.1(15) . . ?
C15 C16 H16A 110.0(12) . . ?
C15 C16 H16B 111.5(11) . . ?
H16A C16 H16B 109.4(15) . . ?
C15 C16 H16C 112.4(12) . . ?
H16A C16 H16C 105.5(17) . . ?
H16B C16 H16C 108.0(16) . . ?

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
P1 C3 C4 P2 -48.95(8) . . . . ?
P3 C17 C18 P4 -51.19(8) . . . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_mm194
_database_code_depnum_ccdc_archive 'CCDC 2330755'
loop_
_audit_author_name
_audit_author_address
'Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'O2CB-084. Cr(dmpe)(N2)2. '
_chemical_formula_moiety         'C12 H32 Cr N4 P4'
_chemical_formula_sum            'C12 H32 Cr N4 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         408.29

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4075(14)
_cell_length_b                   8.6330(17)
_cell_length_c                   8.9332(19)
_cell_angle_alpha                104.558(6)
_cell_angle_beta                 105.008(6)
_cell_angle_gamma                103.613(7)
_cell_volume                     505.73(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3208
_cell_measurement_theta_min      2.9321
_cell_measurement_theta_max      33.1724
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             216

_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            9152
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             2749
_reflns_number_gt                2200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0766
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         2749
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.500000 0.500000 0.500000 0.01019(11) Uani d . P S 1 . .
N N1 0.6884(2) 0.39519(19) 0.46308(17) 0.0153(3) Uani d . . . 1 . .
N N2 0.7956(2) 0.3296(2) 0.4401(2) 0.0253(4) Uani d . . . 1 . .
P P1 0.40659(7) 0.31229(6) 0.62852(5) 0.01230(12) Uani d . . . 1 . .
P P2 0.26606(7) 0.29346(6) 0.26927(5) 0.01262(12) Uani d . . . 1 . .
C C1 0.5847(3) 0.2600(3) 0.7761(2) 0.0187(4) Uani d . . . 1 . .
H H1A 0.521(3) 0.156(2) 0.789(2) 0.014(5) Uiso d . . . 1 . .
H H1B 0.638(3) 0.351(3) 0.880(3) 0.033(6) Uiso d . . . 1 . .
C C2 0.2296(3) 0.3382(3) 0.7348(3) 0.0190(4) Uani d . . . 1 . .
H H2A 0.193(3) 0.247(3) 0.775(2) 0.025(6) Uiso d . . . 1 . .
H H2B 0.119(3) 0.344(3) 0.667(3) 0.025(6) Uiso d . . . 1 . .
H H2C 0.285(3) 0.437(3) 0.823(2) 0.024(6) Uiso d . . . 1 . .
H H1C 0.696(3) 0.250(3) 0.737(3) 0.030(6) Uiso d . . . 1 . .
C C3 0.2725(3) 0.0993(2) 0.4727(2) 0.0164(4) Uani d . . . 1 . .
H H3A 0.374(3) 0.059(2) 0.444(2) 0.019(5) Uiso d . . . 1 . .
H H3B 0.205(3) 0.022(2) 0.519(2) 0.021(5) Uiso d . . . 1 . .
C C4 0.1337(3) 0.1158(2) 0.3237(2) 0.0158(4) Uani d . . . 1 . .
H H4A 0.020(3) 0.142(2) 0.345(2) 0.016(5) Uiso d . . . 1 . .
H H4B 0.086(3) 0.018(2) 0.230(3) 0.020(5) Uiso d . . . 1 . .
C C5 0.0560(3) 0.3300(3) 0.1390(2) 0.0206(4) Uani d . . . 1 . .
H H5A -0.042(3) 0.226(3) 0.065(3) 0.029(6) Uiso d . . . 1 . .
H H5B 0.095(3) 0.398(3) 0.077(3) 0.034(6) Uiso d . . . 1 . .
H H5C -0.011(3) 0.383(3) 0.201(3) 0.036(7) Uiso d . . . 1 . .
C C6 0.3536(3) 0.1814(3) 0.1142(2) 0.0199(4) Uani d . . . 1 . .
H H6A 0.247(3) 0.099(3) 0.032(3) 0.030(6) Uiso d . . . 1 . .
H H6B 0.448(3) 0.137(3) 0.165(3) 0.036(6) Uiso d . . . 1 . .
H H6C 0.428(3) 0.264(3) 0.073(2) 0.028(6) Uiso d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N1 2_666 1.8862(17) ?
Cr1 N1 . 1.8862(17) ?
Cr1 P1 . 2.2895(6) ?
Cr1 P1 2_666 2.2895(6) ?
Cr1 P2 . 2.2976(6) ?
Cr1 P2 2_666 2.2976(6) ?
N1 N2 . 1.110(2) ?
P1 C2 . 1.829(2) ?
P1 C1 . 1.8334(19) ?
P1 C3 . 1.8555(19) ?
P2 C5 . 1.831(2) ?
P2 C6 . 1.834(2) ?
P2 C4 . 1.8610(19) ?
C3 C4 . 1.519(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cr1 N1 2_666 . 180.00(10) ?
N1 Cr1 P1 2_666 . 92.12(5) ?
N1 Cr1 P1 . . 87.88(5) ?
N1 Cr1 P1 2_666 2_666 87.88(5) ?
N1 Cr1 P1 . 2_666 92.12(5) ?
P1 Cr1 P1 . 2_666 180.000000 ?
N1 Cr1 P2 2_666 . 90.95(5) ?
N1 Cr1 P2 . . 89.05(5) ?
P1 Cr1 P2 . . 83.54(2) ?
P1 Cr1 P2 2_666 . 96.46(2) ?
N1 Cr1 P2 2_666 2_666 89.05(5) ?
N1 Cr1 P2 . 2_666 90.95(5) ?
P1 Cr1 P2 . 2_666 96.46(2) ?
P1 Cr1 P2 2_666 2_666 83.54(2) ?
P2 Cr1 P2 . 2_666 180.000000 ?
N2 N1 Cr1 . . 178.20(14) ?
C2 P1 C1 . . 100.85(10) ?
C2 P1 C3 . . 101.16(10) ?
C1 P1 C3 . . 99.87(9) ?
C2 P1 Cr1 . . 119.36(7) ?
C1 P1 Cr1 . . 122.79(7) ?
C3 P1 Cr1 . . 109.25(6) ?
C5 P2 C6 . . 101.01(10) ?
C5 P2 C4 . . 100.13(9) ?
C6 P2 C4 . . 101.20(10) ?
C5 P2 Cr1 . . 123.10(7) ?
C6 P2 Cr1 . . 117.36(7) ?
C4 P2 Cr1 . . 110.72(6) ?
C4 C3 P1 . . 109.09(13) ?
C3 C4 P2 . . 109.33(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 C3 C4 P2 . . . . 45.24(16) ?

